/usr/share/RDKit/Data/Pains/test_data/test_set3.txt is in rdkit-data 201603.5-2.
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# Copyright (C) 2015 Greg Landrum
# This file is part of the RDKit.
# The contents are covered by the terms of the BSD license
# which is included in the file license.txt, found at the root
# of the RDKit source tree.
#
# Test data for the SMARTS-based PAINS filters.
# Example molecules are from either:
# ChEMBL: chembl_20
# wehi: the test data from this workflow : http://www.myexperiment.org/workflows/1841.html
# ZINC: a version of the full ZINC set pulled on 4 August, 2015
# pubchem: a Pubchem web-services query run on 5 August, 2015
# The query pattern was: http://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/fastsubstructure/smarts/%s/property/CanonicalSmiles/json
# Only patterns for which matching molecules were found are included
0 c:1:c:c(:c:c:c:1-[#6;X4]-c:2:c:c:c(:c:c:2)-[#7&H2,$([#7;!H0]-[#6;X4]),$([#7](-[#6X4])-[#6X4])])-[#7&H2,$([#7;!H0]-[#6;X4]),$([#7](-[#6X4])-[#6X4])] CC1(C)[C@@H]2CC[C@@]1(C)[C@H](Nc1ccc(Cc3ccc(N[C@@H]4C[C@H]5CC[C@]4(C)C5(C)C)cc3)cc1)C2 CHEMBL3236440 ChEMBL
1 c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#6]=[#7]-[#7]-[#1] C/C(=N\NC(=O)CO/N=C(\C)c1cccs1)c1ccc(N)cc1 CHEMBL3213763 ChEMBL
2 c1(nn(c([c;!H0,$(c-[#6;!H0])]1)-[#8]-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#1])-[#6;X4] Cc1nn(-c2ccccc2)c(O)c1/C=N/C1CCCCC1 CHEMBL3208952 ChEMBL
3 c:2(:c:1-[#16]-c:3:c(-[#7;!H0,$([#7]-[CH3]),$([#7]-[#6;!H0;!H1]-[#6;!H0])](-c:1:c(:c(:c:2-[#1])-[#1])-[#1])):[c;!H0,$(c~[#7](-[#1])-[#6;X4]),$(c~[#6]:[#6])](:[c;!H0,$(c~[#6]:[#6])]:[c;!H0,$(c-[#7](-[#1])-[#1]),$(c-[#8]-[#6;X4])]:c:3-[#1]))-[#1] CC(CN1CCN(CCOCCO)CC1)CN1c2ccccc2Sc2ccccc21 CHEMBL3275586 ChEMBL
4 [#6]-2-[#6]-c:1:c(:c:c:c:c:1)-[#6](-c:3:c:c:c:c:c-2:3)=[#6]-[#6] CN(C)C1CCCCC(=C2c3ccccc3CCc3ccccc32)C1 CHEMBL3273524 ChEMBL
5 [#16]-1-[#6](=[#7]-[#6]:[#6])-[#7;!H0,$([#7]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]),$([#7]-[#6]:[#6])]-[#6](=[#8])-[#6]-1=[#6](-[#1])-[$([#6]:[#6]:[#6]-[#17]),$([#6]:[!#6&!#1])] O=C1/C(=C\c2ccc(Br)o2)S/C(=N/c2ccccc2)N1c1ccccc1 CHEMBL3189280 ChEMBL
6 [#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]=[#6])-[#8]-1)-[#6](-[#1])-[#1] COc1cc(/C=C2\CCCC3=C2OC(N)=C(C#N)C3c2ccc(O)c(OC)c2)ccc1O CHEMBL2281877 ChEMBL
7 [#8]=[#16](=[#8])-[#6](-[#6]#[#7])=[#7]-[#7]-[#1] COC(=O)c1sc(SC)c(S(=O)(=O)C(C)C)c1N/N=C(\C#N)S(=O)(=O)c1ccccn1 CHEMBL3211428 ChEMBL
8 c:1:c:c:c:c:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2 Clc1c(ccc(c1)C)NC(=S)NCCCN(C)c2ccccc2 WEHI-0019132 wehi
9 c:1:c(:c:c:c:c:1)-[#7](-[#1])-c:2:c(:c(:c(:s:2)-[$([#6]=[#8]),$([#6]#[#7]),$([#6](-[#8]-[#1])=[#6])])-[#7])-[$([#6]#[#7]),$([#6](:[#7]):[#7])] Nc1c(C(=O)c2cc3ccccc3oc2=O)sc(Nc2ccccc2)c1-c1nc2ccccc2[nH]1 CHEMBL2260561 ChEMBL
10 [#6;X4]-1-[#6](=[#8])-[#7]-[#7]-[#6]-1=[#8] C1CNCCN1.CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O CHEMBL3137687 ChEMBL
11 c:1:c-3:c(:c:c:c:1)-[#6]:2:[#7]:[!#1]:[#6]:[#6]:[#6]:2-[#6]-3=[#8] COC(=O)COc1cc2c3c(n(CCCN4CCOCC4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2 CHEMBL3261819 ChEMBL
12 [#6]-1(-[#6](=[#6](-[#6]#[#7])-[#6](~[#8])~[#7]~[#6]-1~[#8])-[#6](-[#1])-[#1])=[#6](-[#1])-[#6]:[#6] CC1=C(C#N)C(=O)N(C2CCS(=O)(=O)C2)C(=O)/C1=C\c1ccco1 CHEMBL1497651 ChEMBL
14 c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1]):[!#6&!#1]:[#6;!H0,$([#6]-[OH]),$([#6]-[#6;H2,H3])](:[#6]:2-[#6](-[#1])=[#7]-[#7](-[#1])-[$([#6]:1:[#7]:[#6]:[#6](-[#1]):[#16]:1),$([#6]:[#6](-[#1]):[#6]-[#1]),$([#6]:[#7]:[#6]:[#7]:[#6]:[#7]),$([#6]:[#7]:[#7]:[#7]:[#7])]) Clc1ccc(-c2csc(N/N=C\c3c[nH]c4ccccc34)n2)cc1 CHEMBL3263513 ChEMBL
15 [!#1]:[!#1]-[#6;!H0,$([#6]-[#6]#[#7])]=[#6]-1-[#6]=,:[#6]-[#6](=[$([#8]),$([#7;!R])])-[#6]=,:[#6]-1 COC1=C/C(=C/c2c(O)c(C#N)c3ccccn23)C=CC1=O CHEMBL3189799 ChEMBL
16 c:1:c:c-2:c(:c:c:1)-[#6]-[#6](-c:3:c(-[#16]-2):c(:c(-[#1]):[c;!H0,$(c-[#8]),$(c-[#16;X2]),$(c-[#6;X4]),$(c-[#7;H2,H3,$([#7!H0]-[#6;X4]),$([#7](-[#6;X4])-[#6;X4])])](:c:3-[#1]))-[#1])-[#7;H2,H3,$([#7;!H0]-[#6;X4]),$([#7](-[#6;X4])-[#6;X4])] OCCN1CCN(C2Cc3cc(Cl)ccc3Sc3ccccc32)CC1 CHEMBL3246256 ChEMBL
17 [#6]-1(=[#8])-[#6](=[#6](-[#1])-[$([#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1),$([#6]:1:[#6]:[#6]:[#6]:[!#6&!#1]:1)])-[#7]=[#6](-[!#1]:[!#1]:[!#1])-[$([#16]),$([#7]-[!#1]:[!#1])]-1 O=C1/C(=C\c2ccc(Cl)c(Cl)c2)N=C(c2ccccc2)N1c1ccc2oc(-c3ccccc3)cc(=O)c2c1 CHEMBL2296074 ChEMBL
18 [#7+](:[!#1]:[!#1]:[!#1])-[!#1]=[#8] Cc1c(P(=S)(c2ccccc2)c2ccccc2)n2ccccc2[n+]1C(=O)Cc1ccccc1 CHEMBL3140236 ChEMBL
19 [#6;X4]-[#7](-[#6;X4])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6]2=,:[#7][#6]:[#6]:[!#1]2)-[#1])-[#1] CN1CCN(c2ccc(-c3nc4c(N[C@H]5[C@@H](C(N)=O)[C@@H]6C=C[C@H]5C6)ccnc4[nH]3)cc2)CC1 CHEMBL3218863 ChEMBL
20 [#7;!H0,$([#7]-[#6;X4])]-1-[#6]=,:[#6](-[#6](=[#8])-[#6]:[#6]:[#6])-[#6](-[#6])-[#6](=[#6]-1-[#6](-[#1])(-[#1])-[#1])-[$([#6]=[#8]),$([#6]#[#7])] CC1=C(C(=O)c2ccccc2)C(c2cccc(Oc3ccccc3)c2)C(C(=O)c2ccccc2)=C(C)N1 CHEMBL2238469 ChEMBL
21 c:1:c:c:c:c:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2 S=C(NCCN(CC)c1cc(ccc1)C)Nc2c(ccc(c2)C)OC WEHI-0025503 wehi
22 c:1:3:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c:c:c:c:c:2)-[#1]):n:c(-[#1]):n:3-[#6] CCOc1ccc(-n2cnc3cc(NCc4ccc(CC)cc4)ccc32)cc1 CHEMBL2314878 ChEMBL
23 c:1:c:c-2:c(:c:c:1)-[#7]=[#6]-[#6]-2=[#7;!R] [N-]=[N+]=C1C(c2ccc(C(=N)N)cc2)=Nc2cc(C(=N)N)ccc21 CHEMBL3251190 ChEMBL
24 c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-[#6](=[#8])-[#6]-,:2:[!#1]:[!#6&!#1]:[#6]:[#6]-,:2 CC1=CC=C(C=C1)NC(=S)NNC(=O)C2=NN(C(=C2Cl)C)C CID842689 pubchem
25 [#7;!R]=[#6]-2-[#6](=[#8])-c:1:c:c:c:c:c:1-[#16]-2 COc1ccc(N(/N=C2\Sc3ccccc3C2=O)C(C)=O)cc1 CHEMBL3209766 ChEMBL
26 [$([#7](-[#1])-[#1]),$([#8]-[#1])]-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-c:1:c(:n(-[#6]):n:c:1)-[#8]-2 COc1ccc(C2C(C#N)=C(N)Oc3c2c(C(F)(F)F)nn3-c2cccc(Cl)c2)cc1 CHEMBL2298281 ChEMBL
27 [#7](-[#1])(-[#1])-c:1:c(:c(:c(:n:c:1-[#1])-[#8]-c:2:c:c:c:c:c:2)-[#1])-[#1] Cc1cc(=O)oc2cc(Oc3ccc(N)cn3)ccc12 CHEMBL2298983 ChEMBL
28 [#6](=[#8])-[#6]-1=[#6]-[#7]-c:2:c(-[#16]-1):c:c:c:c:2 CC1=C(C(=O)N2CCOCC2)Sc2cc(Cl)ccc2N1 CHEMBL2236204 ChEMBL
29 c:1:c:c-2:c(:c:c:1)-[#6](-c:3:c(-[$([#16;X2]),$([#6;X4])]-2):c:c:[c;!H0,$(c-[#17]),$(c-[#6;X4])](:c:3))=[#6]-[#6] CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1 CHEMBL2355126 ChEMBL
30 [#6](-[#1])(-[#1])-[#16;X2]-c:1:n:c(:c(:n:1-!@[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2)-[#1] Cn1c(-c2ccc(F)cc2)cnc1SCC(=O)Nc1ccccc1 CHEMBL1714453 ChEMBL
31 [#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6]-2=[#6](-[#1])-c:1:c(:c:c:c:c:1)-[#16;X2]-c:3:c-2:c:c:c:c:3 C1=C(N2CCNCC2)c2ccccc2Sc2ccccc21 CHEMBL2094503 ChEMBL
32 [#16]-1-[#6](=!@[#7;!H0,$([#7]-[#7](-[#1])-[#6]:[#6])])-[#7;!H0,$([#7]-[#6]:[#7]:[#6]:[#6]:[#16])]-[#6](=[#8])-[#6]-1=[#6](-[#1])-[#6]:[#6]-[$([#17]),$([#8]-[#6]-[#1])] N=C1S/C(=C\c2ccccc2Cl)C(=O)N1c1nc(-c2ccccc2)cs1 CHEMBL2268736 ChEMBL
33 [#16]-1-[#6](=[#8])-[#7]-[#6](=[#16])-[#6]-1=[#6](-[#1])-[#6]:[#6] O=C1NC(=S)/C(=C/c2ccc3[nH]ccc3c2)S1 CHEMBL2170123 ChEMBL
34 c:1:c(:c:c:c:c:1)-[#6](-[#1])(-[#1])-[#7](-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#1])-[#1])-[#1] Oc1ccc(NCc2cc(Cl)ccc2OCc2ccccc2F)cc1 CHEMBL3133556 ChEMBL
35 n1(-[#6;X4])c(c(-[#1])c(c1-[#6]:[#6])-[#1])-[#6](-[#1])-[#1] CCOc1ccc(NC(=O)Cn2c(CCC(=O)O)ccc2-c2ccc(C)cc2)cc1 CHEMBL2354343 ChEMBL
36 c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-c:2:c:c:c:c:c:2 Cc1cccc(NNC(=S)Nc2ccccc2)c1 CHEMBL1883403 ChEMBL
37 [#7](-c:1:c:c:c:c:c:1)-c2[n+]c(cs2)-c:3:c:c:c:c:c:3 CC(C)O.Cc1ccc(-c2csc(Nc3ccccc3)[n+]2CCc2ccccc2)cc1 CHEMBL2219767 ChEMBL
38 n:1:c:c:c(:c:1-[#6](-[#1])-[#1])-[#6](-[#1])=[#6]-2-[#6](=[#8])-[#7]-[#6](=[!#6&!#1])-[#7]-2 Cc1cc(/C=C2\NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1cccc(-c2nnn[nH]2)c1 CHEMBL1917737 ChEMBL
39 [#6]-,:1(=,:[#6](-[#6](-[#1])(-[#6])-[#6])-,:[#16]-,:[#6](-,:[#7;!H0,$([#7]-[#6;!H0;!H1])]-,:1)=[#8])-[#16]-[#6;R] C1CC2CC1C3C2SC4=C(C3C5=CN=CC=C5)SC(=O)N4 CID4870494 pubchem
40 [!#1]:,-1:[!#1]-,:2:[!#1](:[!#1]:[!#1]:[!#1]:,-1)-,:[#7](-[#1])-,:[#7](-,:[#6]-,:2=[#8])-[#6] COC1=CC=C(C=C1)N2C(=O)C3=C(N2)C4=CC=CC=C4N=C3 CID100812 pubchem
41 c:1:c:c-2:c(:c:c:1)-[#6](=[#6](-[#6]-2=[#8])-[#6])-[#8]-[#1] CCOc1ccc(/N=C(\C)C2=C(O)c3ccccc3C2=O)cc1 CHEMBL3213733 ChEMBL
42 c:2:c:c:1:n:n:c(:n:c:1:c:c:2)-[#6](-[#1])(-[#1])-[#6]=[#8] n1nc2c(nc1CC(=O)OCC)ccc(c2)-c3ccc(cc3)OC WEHI-0054820 wehi
43 c:1:c:c:c:c:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:n:c:c:c:c:2 O=[N+]([O-])c1ccc(NC(=S)NCc2ccccn2)cc1 CHEMBL2299367 ChEMBL
44 [#6](-[#1])-[#6](-[#1])(-[#1])-c:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6]-[#6]-[#6]=[#8])-[$([#6](=[#8])-[#8]),$([#6]#[#7])])-[#6](-[#1])-[#1] CC/N=C1\SC(CC(=O)Nc2sc3c(c2C#N)CCCC3)C(=O)N1CC CHEMBL3213869 ChEMBL
45 [#6](-c:1:c(:c(:[c;!H0,$(c-[#6;X4])]:c:c:1-[#1])-[#1])-[#1])(-c:2:c(:c(:[c;!H0,$(c-[#17])](:c(:c:2-[#1])-[#1]))-[#1])-[#1])=[$([#7]-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]),$([#7]-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1]),$([#7]-[#7](-[#1])-[#6](=[#7]-[#1])-[#7](-[#1])-[#1]),$([#6](-[#1])-[#7])] CC(C)(C)c1ccc(/C(=N\NC(=N)N)c2ccc(Cl)cc2)cc1 CHEMBL2094688 ChEMBL
46 [#8](-[#1])-[#6](=[#8])-c:1:c:c(:c:c:c:1)-[#6]:[!#1]:[#6]-[#6](-[#1])=[#6]-2-[#6](=[!#6&!#1])-[#7]-[#6](=[!#6&!#1])-[!#6&!#1]-2 O=C(O)c1cc(-c2ccc(/C=C3\S/C(=N\c4ccccc4)N(Cc4ccccc4)C3=O)o2)ccc1Cl CHEMBL2418411 ChEMBL
47 [#6]-1(=[#6]-[#6](-c:2:c:c(:c(:n:c-1:2)-[#7](-[#1])-[#1])-[#6]#[#7])=[#6])-[#6]#[#7] CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C/c1ccc(-c2cccc(C(=O)O)c2)o1 CHEMBL3185045 ChEMBL
48 [#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#6]:[#6])-[#8]-1)-[#6]#[#7] N#CC1=C(N)OC(c2ccccc2)=C(C#N)C1c1ccc2c(c1)OCO2 CHEMBL1516957 ChEMBL
49 [#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6]=[#8])-[#6;X4]-[#6]-2=[#8] O=C([O-])C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1.[Na+] CHEMBL3184989 ChEMBL
50 [#7]-1=[#6]-[#6](-[#6](-[#7]-1)=[#16])=[#6] CC(C)=NNC1=C2C(=S)NN=C2CC(C)(C)C1 CHEMBL2031638 ChEMBL
51 c1(coc(c1-[#1])-[#6](=[#16])-[#7]-2-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[!#1]-[#6](-[#1])(-[#1])-[#6]-2(-[#1])-[#1])-[#1] S=C(c1ccco1)N1CCOCC1 CHEMBL2358992 ChEMBL
52 [#6]=[#6](-[#6]#[#7])-[#6](=[#7]-[#1])-[#7]-[#7] N#CC1=CN=C(N)N2NC3(CCCC3)[NH+]=C12 ZINC05725549 ZINC
53 c:1(:c(:c(:[c;!H0,$(c-[#6;!H0;!H1])](:o:1))-[#1])-[#1])-[#6;!H0,$([#6]-[#6;!H0;!H1])]=[#7]-[#7](-[#1])-c:2:n:c:c:s:2 C/C(=N/Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccco1 CHEMBL3263516 ChEMBL
54 c:1(:c(:c(:c(:c(:c:1-[#7](-[#1])-[#16](=[#8])(=[#8])-[#6]:2:[#6]:[!#1]:[#6]:[#6]:[#6]:2)-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1] COc1cccc(CNc2ccc(S(=O)(=O)Nc3cccc(N4CCOCC4)c3)cc2)c1O CHEMBL3113194 ChEMBL
55 n2c1ccccn1c(c2-[$([#6](-[!#1])=[#6](-[#1])-[#6]:[#6]),$([#6]:[#8]:[#6])])-[#7]-[#6]:[#6] Cc1ccc(-c2nc3ccc(Br)cn3c2Nc2ccc3c(c2)OCO3)o1 CHEMBL2356512 ChEMBL
56 [#6]-1-[#7](-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#7]-1-[#1] OCC(O)C(O)C(O)C(O)C1NNC(=S)NN1 CHEMBL3217818 ChEMBL
57 c:1(:c:c:c:o:1)-[#6](-[#1])=!@[#6]-3-[#6](=[#8])-c:2:c:c:c:c:c:2-[!#6&!#1]-3 O=C1/C(=C/c2ccc(CO)o2)Oc2cc(O)cc(O)c21 CHEMBL3263567 ChEMBL
58 [#8]=[#6]-1-[#6;X4]-[#6]-[#6](=[#8])-c:2:c:c:c:c:c-1:2 CC12OC1C(=O)c1ccccc1C2=O CHEMBL3220796 ChEMBL
59 c:1:c:c-2:c(:c:c:1)-[#6](-c3cccc4noc-2c34)=[#8] Cc1cccc(-c2cc(NCC(C)C)c3noc4c3c2C(=O)c2ccccc2-4)c1 CHEMBL2206357 ChEMBL
60 [#8](-[#1])-c:1:n:c(:c:c:c:1)-[#8]-[#1] Cc1c(C#N)c(O)nc(O)c1/C=N/c1ccc(S(=O)(=O)CCO)cc1 CHEMBL3208348 ChEMBL
61 c:1:2:c(:c(:c(:c(:c:1:c(:c(:c(:c:2-[#1])-[#1])-[#6]=[#7]-[#7](-[#1])-[$([#6]:[#6]),$([#6]=[#16])])-[#1])-[#1])-[#1])-[#1])-[#1] S=C(N/N=C/c1ccc2ccccc2c1)Nc1ccccc1 CHEMBL3260106 ChEMBL
62 [#6]-,:1=,:[#6](-,:[#16]-,:[#6](-,:[#6]=,:[#6]-,:1)=[#16])-,:[#7] C1CCC2=C(C1)C(=C(SC2=S)N)C#N CID712660 pubchem
63 [#6]-1=[#6]-[#6](-[#8]-[#6]-1-[#8])(-[#8])-[#6] CO[C@H]1C=C2[C@@](C)(O)[C@H]3[C@H](C[C@@]2(OC)O1)[C@@]1(C)[C@@H](OC(C)=O)CCC(C)(C)[C@]1(O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O CHEMBL3092480 ChEMBL
64 [#8]=[#6]-,:1-,:[#6](=,:[#6]-,:[#6](=,:[#7]-,:[#7]-,:1)-,:[#6]=[#8])-[#6]#[#7] CCOC(=O)C1=NN(C(=O)C(=C1C)C#N)C2=CC=CC=C2C CID654715 pubchem
65 c3cn1c(nc(c1-[#7]-[#6])-c:2:c:c:c:c:n:2)cc3 CC(C)(C)Nc1c(-c2ccccn2)nc2ccccn12 CHEMBL1914976 ChEMBL
66 [#7]-2-c:1:c:c:c:c:c:1-[#6](=[#7])-c:3:c-2:c:c:c:c:3 COc1ccc2c(c1)C1=NCCN(C)c3ccc([N+](=O)[O-])c(c31)N2 CHEMBL1993535 ChEMBL
67 c:1:c(:c:c:c:c:1)-[#7]-2-[#6](-[#1])-[#6](-[#1])-[#7](-[#6](-[#1])-[#6]-2-[#1])-[#16](=[#8])(=[#8])-c:3:c:c:c:c:4:n:s:n:c:3:4 O=S(=O)(c1cccc2nsnc12)N1CCN(c2ccccc2F)CC1 CHEMBL1601026 ChEMBL
68 c:1(:c(:c-,:2:c(:c(:c:1-[#1])-[#1])-,:[#7](-,:[#6](-,:[#7]-,:2-[#1])=[#8])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])-[#1] CC(C)(C)NC(=O)COC1=C(C=C(C=C1)CNC2=CC3=C(C=C2)NC(=O)N3)OC CID655834 pubchem
69 c:1(:c(:c-3:c(:c(:c:1-[#7](-[#1])-[#16](=[#8])(=[#8])-c:2:c:c:c(:c:c:2)-[!#6&!#1])-[#1])-[#8]-[#6](-[#8]-3)(-[#1])-[#1])-[#1])-[#1] O=C1NCCN1c1ccc(S(=O)(=O)Nc2ccc3c(c2)OCO3)cc1 CHEMBL1911788 ChEMBL
71 [#8]=[#6]-[#6]=[#6](-[#1])-[#8]-[#1] C=C1C(=O)[C@@]23C(=O)[C@@H](O)[C@@H]4C(C)(C)[C@@H]5OC[C@]4(C(=O)/C5=C\O)[C@@H]2CC[C@@H]1[C@H]3O CHEMBL3086457 ChEMBL
72 [#7]-,:1-,:2-,:[#6](=,:[#7]-,:[#6](=[#8])-,:[#6](=,:[#7]-,:1)-[#6](-[#1])-[#1])-,:[#16]-,:[#6](=[#6](-[#1])-[#6]:[#6])-,:[#6]-,:2=[#8] C1=COC(=C1)C=C2C(=O)N3C(=NC(=O)C(=N3)CC4=CC=C(C=C4)F)S2 CID1844411 pubchem
73 [#6]:[#6]-[#6](-[#1])=[#6](-[#1])-[#6](-[#1])=[#7]-[#7](-[#6;X4])-[#6;X4] COc1ccccc1/C=C/C=N/N1CCN(Cc2ccc(Cl)cc2)CC1 CHEMBL3301791 ChEMBL
74 c:1:3:c(:c:c:c:c:1):c:2:n:n:c(-[#16]-[#6](-[#1])(-[#1])-[#6]=[#8]):n:c:2:n:3-[#6](-[#1])(-[#1])-[#6](-[#1])=[#6](-[#1])-[#1] C=CCn1c2ccccc2c2nnc(SCC(=O)OC)nc21 CHEMBL2356563 ChEMBL
75 n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#1])-[#1])-[#1] Cn1cccc1CNC(=S)Nc1ccc(C#N)cn1 CHEMBL254040 ChEMBL
76 n2(-[#6]:1:[!#1]:[!#6&!#1]:[!#1]:[#6]:1-[#1])c(c(-[#1])c(c2-[#6;X4])-[#1])-[#6;X4] Cc1cc(C)n2nc(-c3sccc3-n3c(C)ccc3C)cc2n1 CHEMBL1437917 ChEMBL
77 c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-[#6]([#7;R])[#7;R] Cn1cc2c(nc(NNC(=S)Nc3ccc(C4c5ccc(O)cc5OC5=CC(=O)C=CC54)c(C(=O)O)c3)n3nc(-c4ccco4)nc23)n1 CHEMBL2413249 ChEMBL
78 c:1(:c(:c(:c(:c(:[c;!H0,$(c-[#6](-[#1])-[#1])]:1)-[#1])-[#8]-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[$([#7](-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1]),$([#6](-[#1])(-[#6](-[#1])-[#1])-[#7](-[#1])-[#6](=[#16])-[#7]-[#1])])-[#1])-[#8]-[#6](-[#1])-[#1] CCCCCCCCCCCC(=O)NCc1cc(OC)ccc1OC CHEMBL2273103 ChEMBL
79 n2(-[#6]:1:[#6](-[#6]#[#7]):[#6]:[#6]:[!#6&!#1]:1)c(c(-[#1])c(c2)-[#1])-[#1] N#Cc1c(-n2cccc2/C=N/O)sc2c1CCCC2 CHEMBL3191455 ChEMBL
80 [#7](-[#1])(-[#1])-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-c:1:c(:c:c:s:1)-[#8]-2 N#CC1=C(N)Oc2c(sc3ccccc23)C1c1ccco1 CHEMBL1571560 ChEMBL
81 [#7](-[#1])-c:1:n:c(:c:s:1)-c:2:c:n:c(-[#7](-[#1])-[#1]):s:2 Cc1nc(N)sc1-c1csc(Nc2cc(N(C)C)ccc2Cl)n1.Cl CHEMBL2130989 ChEMBL
83 c:1:c(:c:2:c(:c:c:1):c:c:c:c:2)-[#8]-c:3:c(:c(:c(:c(:c:3-[#1])-[#1])-[#7]-[#1])-[#1])-[#1] O=C(Nc1ccc(Oc2cccc3ccccc23)cc1)c1ccco1 CHEMBL1524324 ChEMBL
84 c:1:c:c-2:c(:c:c:1)-[#6]-[#16]-c3c(-[#6]-2=[#6])ccs3 O=CO.c1ccc2c(c1)CSc1sccc1C2=C1CCNCC1 CHEMBL1539757 ChEMBL
85 c:2:c:c:c:1:c(:c:c:c:1):c:c:2 O=c1c2ccccc3c(=O)c4ccccc1c4c23 ZINC03847139 ZINC
86 c:1(:c(:c(:c(:o:1)-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#8]-[#6]:[#6])-[#1])-[#6](=[#8])-[#8]-[#1] Cc1oc(C(=O)O)cc1COc1ccc(C(C)(C)c2ccccc2)cc1 CHEMBL3260773 ChEMBL
87 [!#1]:[#6]-[#6]-,:1=,:[#6](-[#1])-,:[#6](=,:[#6](-[#6]#[#7])-,:[#6](=[#8])-,:[#7]-,:1-[#1])-[#6]:[#8] C1=CC=C(C=C1)C2=CC(=C(C(=O)N2)C#N)C3=CC=CO3 CID368865 pubchem
88 [#6]-1-3=[#6](-[#6](-[#7]-c:2:c:c:c:c:c-1:2)(-[#6])-[#6])-[#16]-[#16]-[#6]-3=[!#1] CC1(C)Nc2ccccc2C2=C1SSC2=C(C(N)=O)C(N)=O ZINC00361820 ZINC
89 c:1(:c(:c(:c(:c(:c:1-[#7](-[#1])-[#6](=[#8])-c:2:c:c:c:c:c:2)-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1] Cc1ccc(C(=O)Nc2cccc(N(C)C)c2)cc1C#Cc1cnc2ccnn2c1 CHEMBL2336024 ChEMBL
90 [#6](-[#1])(-[#1])-[#16;X2]-c:1:n:n:c(:c(:n:1)-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-c:3:c(:c(:c(:o:3)-[#1])-[#1])-[#1] O=C(CSc1nnc(-c2ccco2)c(-c2ccco2)n1)Nc1ccccc1[N+](=O)[O-] CHEMBL2146959 ChEMBL
91 [#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6]-2=[#6]-c:1:c(:c:c:c:c:1)-[#6]-2(-[#1])-[#1] FC(F)(F)c1cccc(N2CC[NH+](C3=Cc4ccccc4C3)CC2)c1 ZINC00088588 ZINC
92 [#7](-[#1])(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6](=[#8])-[#6](-[#1])-[#1])-[#7](-[#1])-[$([#7]-[#1]),$([#6]:[#6])] COC(=O)CCCC(=O)/C(=N\Nc1ccc(Cl)cc1)Nc1c(Cl)cccc1Cl CHEMBL1967706 ChEMBL
93 c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1]):o:c:3:c(-[#1]):c(:c(-[#8]-[#6](-[#1])-[#1]):c(:c:2:3)-[#1])-[#7](-[#1])-[#6](-[#1])-[#1] COc1cc2c(cc1NCc1ccc3c(c1)OCO3)oc1ccccc12 CHEMBL1479475 ChEMBL
94 [#16]=[#6]-,:1-,:[#7](-[#1])-,:[#6]=,:[#6]-,:[#6]-2=,:[#6]-,:1-[#6](=[#8])-[#8]-[#6]-2=[#6]-[#1] CC1=CC2=C(C(=S)N1)C(=O)OC2=CC3=CSC4=CC=CC=C43 CID25155857 pubchem
95 n2(-c:1:c(:c:c(:c(:c:1)-[#1])-[$([#7](-[#1])-[#1]),$([#6]:[#7])])-[#1])c(c(-[#1])c(c2-[#1])-[#1])-[#1] O=[N+]([O-])c1ccc(-c2nnc(-c3ccc(-n4cccc4)cc3)o2)cc1 CHEMBL2281601 ChEMBL
96 n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])=[#6]-2-[#6](=[#8])-[!#6&!#1]-[#6]=,:[!#1]-2)-[#1])-[#1] Cc1cn(-c2cc(C(=O)Nc3cccc(Nc4ccc5c(c4)NC(=O)/C5=C\c4cccn4C)c3)cc(C(F)(F)F)c2)cn1 CHEMBL2037217 ChEMBL
97 [#6]=[#6]-[#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[#6]#[#7])=[#6]-[#7](-[#1])-[#1] CCCC(=O)C1=C(c2ccccc2)C(C#N)(C#N)C(C#N)=C1N CHEMBL1510238 ChEMBL
98 [#6]:[#6]-[#6](=[#16;X1])-[#16;X2]-[#6](-[#1])-[$([#6](-[#1])-[#1]),$([#6]:[#6])] CCCCCCCCCCCCSC(=S)c1c(C)[nH]n(-c2ccccc2)c1=O CHEMBL3145284 ChEMBL
99 [#8]=[#6]-3-[#6](=!@[#6](-[#1])-c:1:c:n:c:c:1)-c:2:c:c:c:c:c:2-[#7]-3 COc1ccc2c(c1)/C(=C\c1c(OC)n(-c3ccccc3)c3ccccc13)C(=O)N2 CHEMBL3235831 ChEMBL
100 c:1(:[c;!H0,$(c-[#6;!H0;!H1])](:c(:c(:s:1)-[#1])-[#1]))-[#6](-[#1])=[#7]-[#7](-[#1])-c:2:c:c:c:c:c:2 O=C(O)c1cc(N/N=C/c2cccs2)ccc1Cl CHEMBL3212478 ChEMBL
101 [#6](-[#1])(-[#1])-[#16;X2]-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](-[#6]#[#7])-[#6](=[#8])-[#7]-1 CCCOC(=O)CSC1=C(C#N)C(c2ccccc2OC)C(C#N)C(=O)N1 CHEMBL1576146 ChEMBL
102 [#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#7](-[#1])-[#6]=[#8])-[#6](-[#1])(-[#1])-[#6]-2=[#8] CCCCCCCCCCCCCCCCCC(=O)NC1=NN(c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)C(=O)C1 CHEMBL2349246 ChEMBL
103 [#6]:[#6]-[#6](-[#1])=[#6](-[#1])-[#6](-[#1])=[#7]-[#7]=[#6] Br.C=CCn1c(-c2ccc3ccccc3c2)cs/c1=N\N=C/C=C/c1ccco1 CHEMBL3260115 ChEMBL
104 c:1(:c:c:c(:c:c:1)-[#6](-[#1])-[#1])-c:2:c(:s:c(:n:2)-[#7](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#1] COc1nc2ccccc2nc1N1CCN(CCc2ccc(-c3nc(N)sc3C)cc2)CC1 CHEMBL2299245 ChEMBL
105 [#6]-2(-[#6]=[#7]-c:1:c:c:c:c:c:1-[#7]-2)=[#6](-[#1])-[#6]=[#8] CCOC(=O)C(C(N)=O)C1=Nc2cc([N+](=O)[O-])ccc2N/C1=C\C(=O)c1ccc(C)cc1 CHEMBL2001786 ChEMBL
106 [#8](-c:1:c:c:c:c:c:1)-c:3:c:c:2:n:o:n:c:2:c:c:3 O=[N+]([O-])c1c(Oc2cc(F)cc(Cl)c2)ccc2nonc12 CHEMBL2311956 ChEMBL
107 [!#1]:1:[!#1]:[!#1]:[!#1](:[!#1]:[!#1]:1)-[#6](-[#1])=[#6](-[#1])-[#6](-[#7]-c:2:c:c:c:3:c(:c:2):c:c:c(:n:3)-[#7](-[#6])-[#6])=[#8] CCN(CC)c1cc(C)c2cc(NC(=O)/C=C/c3ccc(OC)cc3)ccc2n1 CHEMBL2095041 ChEMBL
108 [#7](-[#1])(-[#1])-c:1:c(:c:c:c:n:1)-[#8]-[#6](-[#1])(-[#1])-[#6]:[#6] CN1CCC2(CC1)C(=O)Nc1ccc(-c3cnc(N)c(OCc4c(Cl)ccc(F)c4Cl)c3)cc12 CHEMBL3091720 ChEMBL
109 [#6]-[#16;X2]-c:1:n:c(:c:s:1)-[#1] C=C[C@]1(C)C[C@@H](OC(=O)CSc2nccs2)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O CHEMBL3291113 ChEMBL
110 c:1:c-3:c(:c:c:c:1)-[#7](-c:2:c:c:c:c:c:2-[#8]-3)-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1] O=C(O)Cc1c[nH]c2ccc(OCCCN3c4ccccc4Oc4ccccc43)cc12 CHEMBL2314267 ChEMBL
111 c:1(:c(:c(:c(:o:1)-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#8]-[#1])-[#6]#[#6]-[#6;X4] Cc1ccc([C@@H](O)C#CC(O)(c2ccccc2)c2ccccc2)o1 ZINC00058341 ZINC
112 [#6]-1(-[#6](=[#6]-[#6]=[#6]-[#6]=[#6]-1)-[#7]-[#1])=[#7]-[#6] C1=CC=C2NCCSCCN=C3C=CC=CC=C3NCCSCCN=C2C=C1 CHEMBL2006515 ChEMBL
113 [#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])=[#6]-[#6](=[#8])-c:1:c(-[#16;X2]):s:c(:c:1)-[$([#6]#[#7]),$([#6]=[#8])] CSc1sc(C#N)c(C)c1C(=O)/C=C/N(C)C ZINC00125706 ZINC
115 c:1-2:c(:c:c:c:c:1)-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7]=[#6]-2-[#16;X2]-[#6](-[#1])(-[#1])-[#6](=[#8])-c:3:c:c:c:c:c:3 O=C(CSC1=NCCc2ccccc21)c1ccccc1Cl ZINC00170028 ZINC
116 [#7]-2(-c:1:c:c:c:c:c:1-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#6](-[#1])(-[#1])-[!#1]:[!#1]:[!#1]:[!#1]:[!#1])-[#6](-[#1])(-[#1])-[#6]-2=[#8] COc1ccc(CN2CC(=O)N(c3ccc(C)cc3C)C2=S)cc1OC CHEMBL1710709 ChEMBL
117 [#7]-2(-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](=[#6](-[#1])-c:1:c:c:c:c(:c:1)-[Br])-[#6]-2=[#8] CCN1C(=O)/C(=C/c2ccc(OC)c(Br)c2)NC1=S ZINC00202540 ZINC
118 c:1(:c(:c:2:c(:s:1):c:c:c:c:2)-[#6](-[#1])-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1] Cc1cc(SCCC(=O)c2sc3ccc(Cl)cc3c2C)c(C)cc1Cl ZINC02148326 ZINC
119 [#7](-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])=[#7]-[#6](-[#6](-[#1])-[#1])=[#7]-[#7](-[#6](-[#1])-[#1])-[#6]:[#6] OCCN(/C=N/C1=NN(c2cccc(C(F)(F)F)c2)CC1)CCO CHEMBL3210786 ChEMBL
120 [#6]:2(:[#6](-[#6](-[#1])-[#1]):[#6]-,:1:[#6](-,:[#7]=,:[#6;!H0,$([#6]-[#16]-[#6](-[#1])-[#1])](-,:[#7](-,:[#6]-,:1=[!#6&!#1;X1])-[#6](-[#1])-[$([#6](=[#8])-[#8]),$([#6]:[#6])])):[!#6&!#1;X2]:2)-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1] CC1=CC(=C(C=C1)CN2C=NC3=C(C2=O)C4=C(S3)CCC4)C CID802672 pubchem
121 c:1(:n:c(:c(-[#1]):s:1)-[!#1]:[!#1]:[!#1](-[$([#8]-[#6](-[#1])-[#1]),$([#6](-[#1])-[#1])]):[!#1]:[!#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c(-[#1]):c(:c(-[#1]):o:2)-[#1] Cc1nc(C)c(-c2csc(NCc3ccco3)n2)s1 CHEMBL1428466 ChEMBL
122 n:1:c(:c(:c(:c(:c:1-[#16]-[#6]-[#1])-[#6]#[#7])-c:2:c:c:c(:c:c:2)-[#8]-[#6](-[#1])-[#1])-[#1])-[#6]:[#6] CCOC(=O)c1ccc(NC(=O)CSc2nc(-c3ccccc3)cc(-c3ccc(OCc4ccccc4)c(OCC)c3)c2C#N)cc1 CHEMBL3099368 ChEMBL
123 c:1:4:c(:n:c(:n:c:1-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-[#7](-[#1])-c:3:c:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#16;X2]),$(c-[#8]-[#6]-[#1]),$(c-[#7;X3])](:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#16;X2]),$(c-[#8]-[#6]-[#1]),$(c-[#7;X3])](:c:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#16;X2]),$(c-[#8]-[#6]-[#1]),$(c-[#7;X3])]:3))):c:c:c:c:4 COc1ccc(Nc2nc(NCc3ccco3)c3cc(F)ccc3n2)cc1 CHEMBL1684604 ChEMBL
124 [#7](-[#1])(-[#6]:1:[#6]:[#6]:[!#1]:[#6]:[#6]:1)-c:2:c:c:c(:c:c:2)-[#7](-[#1])-[#6]-[#1] CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1 CHEMBL3188970 ChEMBL
125 [#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#7]-[#6]=[#8])-[#16]-[#6](-[#1])(-[#1])-[#6]-2=[#8] O=C(/N=C1\SCC(=O)N1c1ccccc1)c1ccco1 CHEMBL3207915 ChEMBL
126 [#6]=[#6]-[#6](=[#8])-[#7]-c:1:c(:c(:c(:s:1)-[#6](=[#8])-[#8])-[#6]-[#1])-[#6]#[#7] CCOC(=O)c1sc(NC(=O)C2=COCCO2)c(C#N)c1C CHEMBL1525593 ChEMBL
127 [#8;!H0,$([#8]-[#6](-[#1])-[#1])]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:n:c:c:n:2 COc1ccccc1NCc1nc(-c2ccc3ncnn3c2)c(-c2cccc(C)n2)[nH]1 CHEMBL3260573 ChEMBL
128 [#6](-[#1])(-[#1])-[#16;X2]-c3nc1c(n(nc1-[#6](-[#1])-[#1])-c:2:c:c:c:c:c:2)nn3 CSc1nnc2c(n1)c(C)nn2-c1ccc(C)cc1 CHEMBL1530182 ChEMBL
129 [#6]-[#6](=[#8])-[#6](-[#1])(-[#1])-[#16;X2]-c:3:n:n:c:2:c:1:c(:c(:c(:c(:c:1:n(:c:2:n:3)-[#1])-[#1])-[#1])-[#1])-[#1] O=C(CSc1nnc2c(n1)[nH]c1ccccc12)c1ccccc1 ZINC01266339 ZINC
130 s:1:c(:[n+](-[#6](-[#1])-[#1]):c(:c:1-[#1])-[#6])-[#7](-[#1])-c:2:c:c:c:c:c:2[$([#6](-[#1])-[#1]),$([#6]:[#6])] COCCC[n+]1c(C)csc1Nc1c(C)cc(C)cc1C.[I-] CHEMBL3260989 ChEMBL
131 [#6]-,:2(=[#16])-,:[#7](-[#6](-[#1])(-[#1])-c:1:c:c:c:o:1)-,:[#6](=,:[#7]-,:[#7]-,:2-[#1])-[#6]:[#6] C1=COC(=C1)CN2C(=NNC2=S)C3=CC=NC=C3 CID758295 pubchem
132 [#7]-,:2(-c:1:c:c:c:c:c:1)-,:[#6](=[#8])-,:[#6](=,:[#6]-,:[#6](=,:[#7]-,:2)-[#6]#[#7])-[#6]#[#7] CCC1=C(C(=O)N(N=C1C#N)C2=CC=CC=C2)C#N CID737140 pubchem
133 [#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#8])-[#16]-[#6](-[#1])(-[#6](-[#1])(-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6])-[#6]-2=[#8] Cc1ccc(NC(=O)CC2SC(=O)N(c3ccccc3)C2=O)cc1 CHEMBL1548033 ChEMBL
134 [#6](-[#1])(-[#1])-[#7]-2-[#6](=[$([#16]),$([#7])])-[!#6&!#1]-[#6](=[#6]-1-[#6](=[#6](-[#1])-[#6]:[#6]-[#7]-1-[#6](-[#1])-[#1])-[#1])-[#6]-2=[#8] CCCN1C(=O)/C(=C2/C=Cc3ccccc3N2CC)SC1=S CHEMBL1588368 ChEMBL
135 [#6]=[#7;!R]-c:1:c:c:c:c:c:1-[#8]-[#1] Cc1ccc(O)c(/N=C/c2ccc(C)s2)c1 CHEMBL3209299 ChEMBL
136 [#8]=[#6]-,:2-,:[#16]-,:c:1:c(:c(:c:c:c:1)-[#8]-[#6](-[#1])-[#1])-,:[#8]-,:2 COC1=C2C(=CC(=C1)C=NNC(=O)N)SC(=O)O2 CID5336969 pubchem
137 [#7]=,:[#6]-,:1-,:[#7]=,:[#6]-,:[#7]-,:[#16]-,:1 CN=C1N=C(N(S1)C2=CC=CC=C2)C3=CC=CC=C3.Br CID11957689 pubchem
138 [#7]-,:2-,:[#16]-,:[#6]-1=,:[#6](-[#6]:[#6]-[#7]-[#6]-1)-,:[#6]-,:2=[#16] CCOC1=CC2=C(C=C1)NC(C3=C2C(=S)N(S3)C4=CC(=C(C=C4)OC)OC)(C)C CID994244 pubchem
139 [#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])=[#7]-[#7]=[#6](-[#6])-[#6]:[#6])-[#1])-[#1] C/C(=N\N=C\c1ccc(N(C)C)cc1)c1cccc([N+](=O)[O-])c1 CHEMBL3194031 ChEMBL
140 n1-2cccc1-[#6]=[#7](-[#6])-[#6]-[#6]-2 CCCC1=[N+](CC)CCn2c(C)ccc21 CHEMBL1618776 ChEMBL
141 [#6](-[#6]#[#7])(-[#6]#[#7])=[#6](-[#16])-[#16] N#CC(C#N)=C1SCC(=O)CS1 CHEMBL1979085 ChEMBL
142 [#6]-1(-[#6]#[#7])(-[#6]#[#7])-[#6](-[#1])(-[#6](=[#8])-[#6])-[#6]-1-[#1] N#CC1(C#N)[C@H](C(=O)c2ccccc2)[C@@H]1c1ccc(Cl)cc1 ZINC00265789 ZINC
143 [#6]-1=,:[#6]-[#6](-[#6](-[$([#8]),$([#16])]-1)=[#6]-[#6]=[#8])=[#8] O=C1C=C(c2ccccc2)O/C1=C/C(=O)c1ccc(Cl)cc1 CHEMBL1994333 ChEMBL
144 [#6]:[#6]-[#6](=[#8])-[#7](-[#1])-[#6](=[#8])-[#6](-[#6]#[#7])=[#6](-[#1])-[#7](-[#1])-[#6]:[#6] N(c1c(ccc(c1)O)O)C=C(C(=O)NC(=O)c2ccccc2)C#N WEHI-0006195 wehi
145 c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#7]=[#6]-c:2:c:n:c:c:2 Cc1ccccc1NC(=S)N/N=C/c1c[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12 CHEMBL3195981 ChEMBL
146 [#7](-[#1])(-[#1])-[#6]-2=[#6](-[#6]#[#7])-[#6](-[#1])(-c:1:c:c:c:s:1)-[#6](=[#6](-[#6](-[#1])-[#1])-[#8]-2)-[#6](=[#8])-[#8]-[#6] CCOC(=O)C1=C(CC)OC(N)=C(C#N)C1c1cccs1 CHEMBL1612992 ChEMBL
147 c:1:c-3:c(:c:c(:c:1)-[#6](=[#8])-[#7](-[#1])-c:2:c(:c:c:c:c:2)-[#6](=[#8])-[#8]-[#1])-[#6](-[#7](-[#6]-3=[#8])-[#6](-[#1])-[#1])=[#8] CC(C)CCN1C(=O)c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2C1=O CHEMBL1595154 ChEMBL
148 [Cl]-c:2:c:c:1:n:o:n:c:1:c:c:2 [O-][n+]1onc2cc(Cl)c3nonc3c21 CHEMBL2094323 ChEMBL
149 [#6]-[#6](=[#16])-[#1] C[C@@H](C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O)CS1=CCCC1 CHEMBL2372962 ChEMBL
150 [#6;X4]-[#7](-[#1])-[#6](-[#6]:[#6])=[#6](-[#1])-[#6](=[#16])-[#7](-[#1])-c:1:c:c:c:c:c:1 CC1(CC2=CC=CC=C2C(=CC(=S)NC3=CC=CC=C3)N1)C CID746390 pubchem
151 [#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#16]-[#6](-[#1])(-[#1])-c1cn(cn1)-[#1] CN/C(=N\C(N)=O)NCCSCc1nc[nH]c1C CHEMBL3303082 ChEMBL
152 [#8]=[#6]-[#7](-[#1])-c:1:c(-[#6]:[#6]):n:c(-[#6](-[#1])(-[#1])-[#6]#[#7]):s:1 Cc1ccc(C(=O)Nc2sc(CC#N)nc2-c2ccc(C)cc2)cc1 ZINC00514240 ZINC
153 [#6](-[#1])-[#7](-[#1])-c:1:n:c(:c:s:1)-c2cnc3n2ccs3 Cc1nc2sccn2c1-c1csc(NCc2ccccc2)n1 CHEMBL1562110 ChEMBL
154 [#7]-,:1-,:[#6](=[#8])-,:[#6](=,:[#6](-[#6])-,:[#16]-,:[#6]-,:1=[#16])-[#1] CCN1C(=O)C=C(SC1=S)C2=CC=C(C=C2)C CID57936434 pubchem
155 [#6](-[#16])(-[#7])=[#6](-[#1])-[#6]=[#6](-[#1])-[#6]=[#8] CCN1/C(=C/C2=CC(=O)CC(C)(C)C2)Sc2ccccc21 CHEMBL2094529 ChEMBL
157 c:1:2:c:c:c:c(:c:1:c(:c:c:c:2)-[$([#8]-[#1]),$([#7](-[#1])-[#1])])-[#6](-[#6])=[#8] CO[C@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(CN(C)C)c(O)c4c3C2=O)NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C CHEMBL3274605 ChEMBL
158 [#6](-[#1])(-c:1:c:c:c:c:c:1)(-c:2:c:c:c:c:c:2)-[#6](=[#16])-[#7]-[#1] NC(=S)C(c1ccccc1)c1ccccc1 ZINC02383044 ZINC
159 [#7]-2(-[#6](=[#8])-c:1:c(:c(:c(:c(:c:1-[#1])-[#6](=[#8])-[#8]-[#1])-[#1])-[#1])-[#6]-2=[#8])-c:3:c(:c:c(:c(:c:3)-[#1])-[#8])-[#1] O=C(O)c1ccc2c(c1)C(=O)N(c1ccc(OCc3ccccc3)cc1)C2=O CHEMBL1378672 ChEMBL
160 c:1:c:c(:c:c:c:1-[#7](-[#1])-[#16](=[#8])=[#8])-[#7](-[#1])-[#16](=[#8])=[#8] COc1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(OC)cc3)c3ccccc23)cc1 CHEMBL2402207 ChEMBL
161 [#6](-[#1])-[#7](-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6]-[#1] O=c1ccc(C2Nc3ccccc3NC2c2ccc(Cl)cc2)n[nH]1 CHEMBL2260015 ChEMBL
162 s1c(c(c-,:2c1-,:[#7](-[#1])-,:[#6](-,:[#6](=,:[#6]-,:2-[#1])-[#6](=[#8])-[#8]-[#1])=[#8])-[#7](-[#1])-[#1])-[#6](=[#8])-[#7]-[#1] COC1=CC=CC(=C1)NC(=O)C2=C(C3=C(S2)NC(=O)C(=C3)C(=O)O)N CID1937031 pubchem
163 c:2(:c:1:c(:c(:c(:c(:c:1:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#7](-[#1])-[#6]=[#8])-[#1])-[#1])-[#1] O=C(CN1C(=O)CCC1=O)NNc1ccc2ccccc2c1 CHEMBL1385093 ChEMBL
164 [#6](-[#1])(-[#1])-c:1:c(:c(:c(:c(:c:1-[#8]-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6;X4])-[#1] Fc1ccc(C(c2ccc(F)cc2)[C@@H]2CC[C@H](NCc3ccc4c(c3)CCO4)CO2)cc1 CHEMBL3099494 ChEMBL
165 [#6]-1=[#6]-[#7]-[#6](-[#16]-[#6;X4]-1)=[#16] S1C(C=C(NC1=S)c2ccccc2)c3ccccc3 WEHI-0042454 wehi
166 [#6](-[#7](-[#6]-[#1])-[#6]-[#1]):[#6]-[#7](-[#1])-[#6](=[#16])-[#6]-[#1] C[C@@H]1CC(=S)Nc2ccccc2N1C=O ZINC00384198 ZINC
167 n2nc(c1cccc1c2-[#6])-[#6] Cc1nn(C)c(C)c2cc([N+](=O)[O-])cc1-2 CHEMBL1999632 ChEMBL
168 s:1:c(:c(-[#1]):c(:c:1-[#6](=[#8])-[#7](-[#1])-[#7]-[#1])-[#8]-[#6](-[#1])-[#1])-[#1] CCOc1ccsc1C(=O)NNC(=O)c1ccco1 CHEMBL1906336 ChEMBL
169 [#6]-1:[#6]-[#7]=[#6]-[#6](=[#6]-[#7]-[#6])-[#16]-1 COc1ncnc2c1N=C1CC(C)(C)CC(NCCC(=O)O)=C1S2 CHEMBL1622629 ChEMBL
170 [#6](-[#1])(-[#1])-[#6](-[#1])(-[#6]#[#7])-[#6](=[#8])-[#6] CC12CC[C@H]3[C@@H](CC[C@@]45OC4C(=O)[C@H](C#N)CC35C)[C@@H]1CCC2O CHEMBL3138335 ChEMBL
171 c2(c(-[#7](-[#1])-[#1])n(-c:1:c:c:c:c:c:1-[#6](=[#8])-[#8]-[#1])nc2-[#6]=[#8])-[$([#6]#[#7]),$([#6]=[#16])] S=C(N)c1c(n(nc1C(=O)OCC)-c2c(cccc2)C(=O)O)N WEHI-0032137 wehi
172 c:2:c:1:c:c:c:c-,:3:c:1:c(:c:c:2)-,:[#7](-,:[#7]=,:[#6]-,:3)-[#1] CC1=NNC2=CC=CC3=C(C=CC1=C32)OC CID644992 pubchem
173 c:2:c:1:c:c:c:c-,:3:c:1:c(:c:c:2)-,:[#7]-,:[#7]=,:[#7]-,:3 C1=CC2=C3C(=C1)NN=NC3=CC=C2 CID279091 pubchem
174 c1csc(n1)-[#7]-[#7]-[#16](=[#8])=[#8] Cc1ccc(S(=O)(=O)NNc2nc(-c3ccccc3)cs2)cc1 CHEMBL1276444 ChEMBL
175 c:1:c:c:c:2:c(:c:1):n:c(:n:c:2)-[#7](-[#1])-[#6]-3=[#7]-[#6](-[#6]=[#6]-[#7]-3-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])-[#1] CCc1ccc2c(C)nc(NC3=NC(C)(C)C=C(C)N3)nc2c1 CHEMBL1086721 ChEMBL
176 c:1-,:3:c(:c(:c(:c(:c:1)-[#8]-[#6]-[#1])-[#1])-[#1])-,:c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-,:[#6](=[#8])-,:[#8]-,:3 COC1=CC2=C(C=C1)C3=C(C=C(C=C3)OCC(=O)N4CCC5=CC=CC=C5C4)OC2=O CID1289928 pubchem
177 c:12:c(:c:c:c:n:1)c(c(-[#6](=[#8])~[#8;X1])s2)-[#7](-[#1])-[#1] Cc1cc(C)c2c(N)c(C(=O)[O-])sc2n1 ZINC00038870 ZINC
178 c:1:2:n:c(:c(:n:c:1:[#6]:[#6]:[#6]:[!#1]:2)-[#6](-[#1])=[#6](-[#8]-[#1])-[#6])-[#6](-[#1])=[#6](-[#8]-[#1])-[#6] O/C(=C\c1nc2ccccc2nc1/C=C(\O)c1ccccc1)c1ccccc1 CHEMBL1482610 ChEMBL
179 c1csc(c1-[#7](-[#1])-[#1])-[#6](-[#1])=[#6](-[#1])-c2cccs2 Nc1ccsc1/C=C/c1cccs1 CHEMBL2094319 ChEMBL
180 c:2:c:c:1:n:c:3:c(:n:c:1:c:c:2):c:c:c:4:c:3:c:c:c:c:4 CC1(C)Oc2c(c3nc4ccccc4nc3c3ccccc23)C1n1cc(-c2ccccc2)nn1 CHEMBL2441131 ChEMBL
181 [#6]:[#6]-[#7](-[#1])-[#16](=[#8])(=[#8])-[#7](-[#1])-[#6]:[#6] Br.NCC(O)c1ccc2c(c1)NS(=O)(=O)N2 CHEMBL1743755 ChEMBL
182 c:1:c:c(:c:c:c:1-[#7](-[#1])-[#1])-[#7](-[#6;X3])-[#6;X3] Nc1ccc(N2C(=O)c3cccc4cc(S(=O)(=O)O)cc(c34)C2=O)cc1 CHEMBL3140304 ChEMBL
183 [#7]-2=[#6](-c:1:c:c:c:c:c:1)-[#6](-[#1])(-[#1])-[#6](-[#8]-[#1])(-[#6](-[#9])(-[#9])-[#9])-[#7]-2-[$([#6]:[#6]:[#6]:[#6]:[#6]:[#6]),$([#6](=[#16])-[#6]:[#6]:[#6]:[#6]:[#6]:[#6])] COc1ccc(C2=NN(c3ccnc4cc(Cl)ccc34)C(O)(C(F)(F)F)C2)cc1 CHEMBL370190 ChEMBL
184 c:1:c(:c:c:c:c:1)-[#6](=[#8])-[#6](-[#1])=[#6]-,:3-,:[#6](=[#8])-,:[#7](-[#1])-,:[#6](=[#8])-,:[#6](=[#6](-[#1])-c:2:c:c:c:c:c:2)-,:[#7]-,:3-[#1] C1=CC=C(C=C1)C(=O)C=C2C(=O)NC(=O)C(=CC3=CC=C(C=C3)F)N2 CID5292864 pubchem
185 [#8]=[#6]-4-[#6]-[#6]-[#6]-3-[#6]-2-[#6](=[#8])-[#6]-[#6]-1-[#6]-[#6]-[#6]-[#6]-1-[#6]-2-[#6]-[#6]-[#6]-3=[#6]-4 C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO CHEMBL3244489 ChEMBL
186 c:1:2:c:3:c(:c(-[#8]-[#1]):c(:c:1:c(:c:n:2-[#6])-[#6]=[#8])-[#1]):n:c:n:3 CCOC(=O)c1c(C)n(Cc2ccccc2)c2c1cc(O)c1[nH]cnc12 ZINC01096504 ZINC
187 [#6;X4]-[#7+](-[#6;X4]-[#8]-[#1])=[#6]-[#16]-[#6]-[#1] [N+]42=C(SC3N(c1c(cccc1)C32O)C(=O)C)CCCCC4 WEHI-0005047 wehi
188 [#6]-3(=[#8])-[#6](=[#6](-[#1])-[#7](-[#1])-c:1:c:c:c:c:c:1-[#6](=[#8])-[#8]-[#1])-[#7]=[#6](-c:2:c:c:c:c:c:2)-[#8]-3 CC1=CC(=C(C=C1)NC=C2C(=O)OC(=N2)C3=CC(=C(C=C3)C(F)(F)F)F)C(=O)O CID11742170 pubchem
189 c:1(:c(:c(:[c;!H0,$(c-[#6;!H0;!H1])](:o:1))-[#1])-[#1])-[#6;!H0,$([#6]-[#6;!H0;!H1])]=[#7]-[#7](-[#1])-c:2:c:c:n:c:c:2 COc1cccc2c(N/N=C/c3ccco3)cc(C)nc12 CHEMBL3195725 ChEMBL
190 c:1(:c(:c(:[c;!H0,$(c-[#6;!H0,!H1])](:s:1))-[#1])-[#1])-[#6;!H0,$([#6]-[#6;!H0;!H1])]-[#6](=[#8])-[#7](-[#1])-c:2:n:c:c:s:2 CS(=O)(=O)c1ccc2nc(NC(=O)Cc3cccs3)sc2c1 CHEMBL3235185 ChEMBL
191 [#6]:[#6]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#6]=[#8])-[#7]-2-[#6](=[#8])-[#6]-1(-[#1])-[#6](-[#1])(-[#1])-[#6]=[#6]-[#6](-[#1])(-[#1])-[#6]-1(-[#1])-[#6]-2=[#8] O=C(O)C(Cc1cc2ccccc2[nH]1)N1C(=O)C2CC=C(Cl)CC2C1=O CHEMBL1459169 ChEMBL
192 [#6]-1(-[#6]=[#8])(-[#6]:[#6])-[#16;X2]-[#6]=[#7]-[#7]-1-[#1] CCc1ccc2c(c1)C1(NN=C(c3cccc4ccccc34)S1)C(=O)N2 CHEMBL1562033 ChEMBL
193 [#7](-[#1])(-[#1])-c:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-c:2:c:c:c:c:c:2)-[#6]#[#7])-[#6]:3:[!#1]:[!#1]:[!#1]:[!#1]:[!#1]:3 C1=CC=C(C=C1)C(=O)NC2=C(C(=C(S2)N)C3=CC=C(C=C3)Cl)C#N CID1301850 pubchem
194 [#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-c:2:c:c:c:c:c:2-[$([#6](-[#1])-[#1]),$([#8]-[#6](-[#1])-[#1])] COc1ccc(C)cc1NCc1ccc(OC)c(C)c1OC CHEMBL1623475 ChEMBL
195 [#6](-[#1])(-[#1])(-[#1])-[#6](-[#6](-[#1])(-[#1])-[#1])(-[#6](-[#1])(-[#1])-[#1])-c:1:c(:c:c(:c(:c:1-[#1])-[#6](-[#6](-[#1])(-[#1])-[#1])(-[#6](-[#1])(-[#1])-[#1])-[#6](-[#1])(-[#1])-[#1])-[#8]-[#6](-[#1])-[#7])-[#1] COc1ccccc1[C@H]1Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1 ZINC02190045 ZINC
196 c:1(:c(:o:c:c:1)-[#6]-[#1])-[#6]=[#7]-[#7](-[#1])-[#6](=[#16])-[#7]-[#1] CC1(C)C/C(=N\NC(N)=S)c2ccoc2C1 ZINC00167485 ZINC
197 [#7](-[#1])-c1nc(nc2nnc(n12)-[#16]-[#6])-[#7](-[#1])-[#6] CCNc1nc(NCC)n2c(SCC(=O)Nc3ccccc3OC(F)F)nnc2n1 CHEMBL2134614 ChEMBL
198 c:1-,:2:c(:c:c:c:c:1-[#6](-[#1])(-[#1])-[#6](-[#1])=[#6](-[#1])-[#1])-,:[#6](=,:[#6](-[#6](=[#8])-[#7](-[#1])-[#6]:[#6])-,:[#6](=[#8])-,:[#8]-,:2)-[#1] C=CCC1=CC=CC2=C1OC(=O)C(=C2)C(=O)NC3=CC=CC=C3C(=O)O CID753815 pubchem
200 [#6]:[#6]:[#6]:[#6]:[#6]:[#6]-c:1:c:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6])-[#6](=[#8])-[#8]-[#1] O=C(Nc1sc(-c2ccccc2)cc1C(=O)O)c1ccc(-c2ccccc2)cc1 CHEMBL3127033 ChEMBL
201 [#7](-[#1])(-[#1])-c:1:c(:c(:c(:c:c:1-[#7](-[#1])-[#6](-[#1])(-[#6])-[#6](-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1] COc1cc([C@@H]2c3cccc(N)c3N[C@H](c3ccccc3)[C@H]2C)ccc1O CHEMBL2419727 ChEMBL
202 [#16]=[#6]-,:2-,:[#7](-[#1])-,:[#7]=,:[#6](-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1])-,:[#8]-,:2 CCOC1=CC=C(C=C1)C2=NNC(=S)O2 CID873479 pubchem
203 [#16]=[#6]-c:1:c:c:c:2:c:c:c:c:n:1:2 Cc1ccc(C(=O)NC(=S)c2c(C)cc3ccccn23)cc1 CHEMBL2134336 ChEMBL
204 [#6]~1~[#6](~[#7]~[#7]~[#6](~[#6](-[#1])-[#1])~[#6](-[#1])-[#1])~[#7]~[#16]~[#6]~1 CC1=NN(C2=NS(=O)(=O)c3ccccc32)C(C)(O)C1 CHEMBL1409075 ChEMBL
205 [#6]-1(-[#6]=,:[#6]-[#6]=,:[#6]-[#6]-1=[!#6&!#1])=[!#6&!#1] Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@@H](O)[C@]2(C)O CHEMBL3287734 ChEMBL
206 [#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(-[#1]):c(:c(:o:1)-[#6](-[#1])=[#6]-[#6]#[#7])-[#1] CCOC(=O)N1CCN(c2ccc(/C=C(\C#N)c3nc4ccccc4[nH]3)o2)CC1 CHEMBL2095057 ChEMBL
207 [#8]=[#6]-1-[#6]:[#6]-[#6](-[#1])(-[#1])-[#7]-[#6]-1=[#6]-[#1] O=C1C2=CCCCN2Cc2ccsc21 ZINC59690433 ZINC
208 [#6]:[#6]-[#7]:2:[#7]:[#6]:1-[#6](-[#1])(-[#1])-[#16;X2]-[#6](-[#1])(-[#1])-[#6]:1:[#6]:2-[#7](-[#1])-[#6](=[#8])-[#6](-[#1])=[#6]-[#1] COC1=CC=C(C=C1)N2C(=C3CSCC3=N2)NC(=O)C=CC4=CC(=C(C(=C4)OC)OC)OC CID3450139 pubchem
209 n:1:c(:n(:c:2:c:1:c:c:c:c:2)-[#6](-[#1])-[#1])-[#16]-[#6](-[#1])(-[#1])-[#6](=[#8])-[#7](-[#1])-[#7]=[#6](-[#1])-[#6](-[#1])=[#6]-[#1] CCn1c(SCC(=O)N/N=C/C=C\c2ccccc2[N+](=O)[O-])nc2ccccc21 CHEMBL3210145 ChEMBL
210 c:1(:c:c(:c(:c:c:1)-[#8]-[#1])-[#6](=!@[#6]-[#7])-[#6]=[#8])-[#8]-[#1] CCOC(=O)/C(=C(/C)Nc1ccc(OC)cc1)c1c(O)cc(Br)c(O)c1Br ZINC00977848 ZINC
211 c:1(:c:c(:c(:c:c:1)-[#7](-[#1])-[#6](=[#8])-[#6]:[#6])-[#6](=[#8])-[#8]-[#1])-[#8]-[#1] O=C(Nc1ccc(O)cc1C(=O)O)c1ccc(-c2ccccc2)cc1 CHEMBL2440266 ChEMBL
212 n2(-[#6](-[#1])-[#1])c-1c(-[#6]:[#6]-[#6]-1=[#8])cc2-[#6](-[#1])-[#1] Cc1c(CN(C)C)c2c(n1Cc1ccccc1)C(=O)c1ccc(Br)cc1-2 CHEMBL1620132 ChEMBL
213 [#6](-[#1])-[#7](-[#1])-c:1:c(:c(:c(:s:1)-[#6]-[#1])-[#6]-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6] CCOc1ccc(NC(=O)c2c(NCc3cccc(OC)c3OC)sc3c2CCC3)cc1 CHEMBL1715141 ChEMBL
214 [#6]:[#6]-[#7;!R]=[#6]-2-[#6](=[!#6&!#1])-c:1:c:c:c:c:c:1-[#7]-2 O=C1/C(=N\c2ccccc2)Nc2ccccc21 ZINC00977269 ZINC
215 c:1:c:c:c:c:c:1-[#6](=[#8])-[#7](-[#1])-[#7]=[#6]-3-c:2:c:c:c:c:c:2-c:4:c:c:c:c:c-3:4 O=C(NN=C1c2ccccc2-c2ccccc21)c1cccc(Br)c1 CHEMBL1494293 ChEMBL
216 c:1:c(:c:c:c:c:1)-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])=[#6](-[#1])-[#6]=!@[#6](-[#1])-[#6](-[#1])=[#6]-[#6]=@[#7]-c:2:c:c:c:c:c:2 CN(/C=C/C=C/C=C/C1=[N+](C)c2ccccc2C1(C)C)c1ccccc1 CHEMBL2094763 ChEMBL
217 [#6]:1:2:[!#1]:[#7+](:[!#1]:[#6;!H0,$([#6]-[*])](:[!#1]:1:[#6]:[#6]:[#6]:[#6]:2))~[#6]:[#6] Cc1cc(C)[n+]2nc(N)c3ccccc3c2n1.[O-][Cl+3]([O-])([O-])[O-] CHEMBL2368649 ChEMBL
218 [#7]-2(-c:1:c:c:c:c:c:1)-[#7]=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#16]-[#6])-[#6]-2=[#8] CC(C)CC1=NN(c2ccc(F)cc2)C(=O)C1Sc1ccccc1 CHEMBL572375 ChEMBL
219 c:1:c:c:c(:c:c:1-[#7](-[#1])-c2nc(c(-[#1])s2)-c:3:c:c:c(:c:c:3)-[#6](-[#1])(-[#6]-[#1])-[#6]-[#1])-[#6](=[#8])-[#8]-[#1] CC(C)C1=CC=C(C=C1)C2=CSC(=N2)NC3=CC(=C(C=C3)O)C(=O)O CID1192040 pubchem
220 [#6](-[#1])(-[#1])-[#7](-[#1])-[#6]=[#7]-[#7](-[#1])-c1nc(c(-[#1])s1)-[#6]:[#6] Oc1ccc(-c2csc(N/N=C3\NC/C(=C/c4ccc5c(c4)OCO5)S3)n2)cc1O CHEMBL1990844 ChEMBL
221 [#6]:[#6]-[#7](-[#1])-[#6](=[#8])-c1c(snn1)-[#7](-[#1])-[#6]:[#6] O=C(Nc1ccccc1)c1nnsc1Nc1ccccc1 ZINC00352436 ZINC
222 [#8]=[#16](=[#8])(-[#6]:[#6])-[#7](-[#1])-c1nc(cs1)-[#6]:[#6] O=S(=O)(Nc1nc(-c2ccccc2)c(-c2ccccc2)s1)c1cccc(Cl)c1 CHEMBL3134370 ChEMBL
223 [#8]=[#16](=[#8])(-[#6]:[#6])-[#7](-[#1])-[#7](-[#1])-c1nc(cs1)-[#6]:[#6] Cc1ccc(S(=O)(=O)NNc2nc(-c3ccccc3)cs2)cc1 CHEMBL1276444 ChEMBL
224 s2c:1:n:c:n:c(:c:1c(c2-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#7]-[#7]=[#6]-c3ccco3 C(=N/Nc1ncnc2sc3c(c12)CCCC3)\c1ccco1 CHEMBL1093905 ChEMBL
225 [#6](=[#8])-[#6](-[#1])=[#6](-[#8]-[#1])-[#6](-[#8]-[#1])=[#6](-[#1])-[#6](=[#8])-[#6] O=C(/C=C(O)/C(O)=C/C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 CHEMBL3109035 ChEMBL
226 c:2(:c:1-[#6](-[#6](-[#6](-c:1:c(:c(:c:2-[#1])-[#1])-[#1])(-[#1])-[#1])=[#8])=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1] O=C1Cc2ccccc2C1=C1Cc2ccccc2C1 ZINC00978381 ZINC
227 [#6]:[#6]-[#7](-[#1])-[#7]=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#6](-[#1])-[#1])=[#7]-[#7](-[#1])-[#6]:[#6] N(N=C2CC(CC(=NNc1ccccc1)C2)(C)C)c3ccccc3 WEHI-0031501 wehi
228 [#6;X4]-[#16;X2]-[#6](=[#7]-[!#1]:[!#1]:[!#1]:[!#1])-[#7](-[#1])-[#7]=[#6] Cc1c(N=C2NN=C(c3c[nH]c4ccccc34)CS2)c(=O)n(-c2ccccc2)n1C CHEMBL1549869 ChEMBL
229 [#6]-1(=[#7]-[#7](-[#6](-[#16]-1)=[#6](-[#1])-[#6]:[#6])-[#6]:[#6])-[#6]=[#8] CCOC(=O)C1=NN(c2ccccc2)/C(=C/c2ccc(C)cc2)S1 ZINC02058698 ZINC
231 [!#1]:1:[!#1]:[!#1]:[!#1](:[!#1]:[!#1]:1)-[#6](-[#1])=[#6](-[#1])-[#6](-[#7](-[#1])-[#7](-[#1])-c2nnnn2-[#6])=[#8] O=C(/C=C/c1ccc(Cl)cc1)NNc1nnnn1-c1ccccc1 ZINC00480307 ZINC
232 c:1:2:c(:c(:c(:c(:c:1:c(:c(:c(:c:2-[#1])-[#1])-[#6](=[#7]-[#6]:[#6])-[#6](-[#1])-[#1])-[#8]-[#1])-[#1])-[#1])-[#1])-[#1] Oc1c(C2=Nc3ccccc3N=C(c3ccccc3)C2)ccc2ccccc12 ZINC04169993 ZINC
233 c:1(:c(:c:2:c(:c(:c:1-[#8]-[#6](-[#1])-[#1])-[#1]):c(:c(:c(:c:2-[#7](-[#1])-[#6](-[#1])(-[#1])-[#1])-[#1])-c:3:c(:c(:c(:c(:c:3-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1])-[#1])-[#8]-[#6](-[#1])-[#1] CNc1cc(-c2ccc(OC)c(OC)c2)cc2cc(OC)c(OC)cc12 ZINC06624294 ZINC
234 c:1:c:c-2:c(:c:c:1)-[#16]-c3c(-[#7]-2)cc(s3)-[#6](-[#1])-[#1] CCOC(=O)c1c(C)sc2c1N(C(=O)CN(CC)CC)c1ccccc1S2 CHEMBL1621146 ChEMBL
235 c:1:c:c:c-2:c(:c:1)-[#6](-[#6](-[#7]-2-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7]-4-[#6](-c:3:c:c:c:c:c:3-[#6]-4=[#8])=[#8])(-[#1])-[#1])(-[#1])-[#1] O=C1c2ccccc2C(=O)N1CCN1CCc2ccccc21 CHEMBL1450961 ChEMBL
236 c:1(:c:c:c(:c:c:1)-[#6]-,:3=,:[#6]-,:[#6](-,:c2cocc2-,:[#6](=,:[#6]-,:3)-[#8]-[#1])=[#8])-[#16]-[#6](-[#1])-[#1] CC1=C2C(=CC(=CC(=O)C2=C(O1)C)C3=CC=C(C=C3)SC)O CID787589 pubchem
237 [#6;X4]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#6](-[#1])(-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#16]-[#6](-[#1])(-[#1])-[#1])-[#6](=[#8])-[#8]-[#1])-[#1])-[#1] CCc1ccc(C(=O)NC(CCSC)C(=O)O)cc1 CHEMBL1903306 ChEMBL
238 n:1:c(:n(:c(:c:1-c:2:c:c:c:c:c:2)-c:3:c:c:c:c:c:3)-[#7]=!@[#6])-[#7](-[#1])-[#1] COc1ccc(/C=N/n2c(N)nc(-c3ccccc3)c2-c2ccccc2)cc1 CHEMBL3192679 ChEMBL
239 [#6](-c:1:c:c:c(:c:c:1)-[#8]-[#1])(-c:2:c:c:c(:c:c:2)-[#8]-[#1])-[#8]-[#16](=[#8])=[#8] Cc1cc(C2(c3cc(C)c(O)c(C(=O)O)c3)OS(=O)(=O)c3ccccc32)cc(C(=O)[O-])c1O.[Na+] CHEMBL2028269 ChEMBL
240 c:2:c:c:1:n:c(:c(:n:c:1:c:c:2)-[#6](-[#1])(-[#1])-[#6](=[#8])-[#6]:[#6])-[#6](-[#1])(-[#1])-[#6](=[#8])-[#6]:[#6] O=C(Cc1nc2ccc(Cl)cc2nc1CC(=O)c1ccccc1)c1ccccc1 ZINC00623120 ZINC
241 c:1(:c(:c(:c(:c(:c:1-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c(-[#6](-[#1])-[#1])c:c:2 Cc1ccc2c(c1)CCCN2CC(=O)c1ccc2c(c1)OCCO2 ZINC00146129 ZINC
242 [#6](-[#1])(-[#1])-c1nnnn1-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#1])-[#1])-[#1] COc1ccc(-n2nnnc2CNC(=O)c2c(-c3ccccc3Cl)noc2C)cc1 CHEMBL2135588 ChEMBL
244 [#6](-[#6]:[#6])(-[#6]:[#6])(-[#6]:[#6])-[#16]-[#6]:[#6]-[#6](=[#8])-[#8]-[#1] S(C(c1ccccc1)(c2ccccc2)c3ccccc3)c4c(nccc4)C(=O)O WEHI-0007328 wehi
245 [#8]=[#6](-c:1:c(:c(:n:c(:c:1-[#1])-[#8]-[#6](-[#1])(-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])-[#1] N(C(Cc1ccccc1)C)C(=O)c2cc(nc(c2)OC)OC WEHI-0032203 wehi
246 [#7]-1=[#6](-[#7](-[#6](-[#6](-[#6]-1(-[#1])-[#6]:[#6])(-[#1])-[#1])=[#8])-[#1])-[#7]-[#1] Cc1ccc(O)c(C2CC(=O)NC(N)=N2)c1 CHEMBL2396931 ChEMBL
247 [#6]-1(=[#6](-[#6](-[#6](-[#6](-[#6]-1(-[#1])-[#1])(-[#1])-[#6](=[#8])-[#6])(-[#1])-[#6](=[#8])-[#8]-[#1])(-[#1])-[#1])-[#6]:[#6])-[#6]:[#6] C1C(C(CC(=C1C2=CC=CC=C2)C3=CC=CC=C3)C(=O)O)C(=O)C4=CC=CC=C4 CID2826753 pubchem
249 n:1:c(:c(:c(:c(:c:1-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6]:[#6] Cc1ccc(Nc2ccc(N)cn2)cc1 ZINC00336024 ZINC
251 [#7](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1] COc1ccc(CCNc2ccc(C)cc2)cc1 CHEMBL1382338 ChEMBL
252 c:1:c:c-3:c(:c:c:1)-c:2:c:c:c(:c:c:2-[#6]-3=[#6](-[#1])-[#6])-[#7](-[#1])-[#1] Nc1ccc2c(c1)C(=Cc1cccnc1)c1ccccc1-2 CHEMBL1726420 ChEMBL
254 n:1:c(:c(:c(:c(:c:1-[#7](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#6](-[#1])-[#1])-[#7](-[#1])-[#1] CCc1cc(Cc2cc(Cc3cc(CC)c(O)c(CC)c3)c(N)nc2N)cc(CC)c1O CHEMBL127987 ChEMBL
255 [#7](-[#1])(-c:1:c:c:c:c:c:1)-[#6](-[#6])(-[#6])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1] COc1ccc(C(Nc2ccccc2)(c2ccccc2)c2ccccc2)cc1 CHEMBL2086849 ChEMBL
256 [#7](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#1])-[#8]-[#6]-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])(-[#1])-[#1])-[#6]:[#6] CCOc1cc(NC(=O)NCCCN(C)c2ccccc2)ccc1OC ZINC43234095 ZINC
257 c:1-2:c:c-3:c(:c:c:1-[#8]-[#6]-[#8]-2)-[#6]-[#6]-3 N#CC1Cc2cc3c(cc21)OCO3 CHEMBL1973934 ChEMBL
258 c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#6](=[#8])-[#8]-[#1])-[#7](-[#1])-[#6]:[#6] COc1ccc(Nc2ccc(Cl)cc2)c(C(=O)O)c1 CHEMBL1584321 ChEMBL
259 c:1(:c:4:c(:n:c(:c:1-[#6](-[#1])(-[#1])-[#7]-3-c:2:c(:c(:c(:c(:c:2-[#6](-[#1])(-[#1])-[#6]-3(-[#1])-[#1])-[#1])-[#1])-[#1])-[#1])-[#1]):c(:c(:c(:c:4-[#1])-[#1])-[#1])-[#1])-[#1] C1CN(C2=CC=CC=C21)CC3=CC4=CC=CC=C4N=C3 CID3481798 pubchem
260 c:1:c(:c2:c(:c:c:1)c(c(n2-[#1])-[#6]:[#6])-[#6]:[#6])-[#6](=[#8])-[#8]-[#1] O=C(O)c1cccc2c(-c3ccccc3)c(-c3ccccc3)[nH]c12 CHEMBL406652 ChEMBL
261 [#6]:[#6]-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-c:1:c(:c(:c(:c(:c:1-[F,Cl,Br,I])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1] Clc1c(ccc(c1)C)NC(=S)NCCCN(C)c2ccccc2 WEHI-0019132 wehi
262 n:1:c3:c(:c:c2:c:1nc(s2)-[#7])sc(n3)-[#7] Nc1nc2nc3nc(N)sc3cc2s1 ZINC00161621 ZINC
263 [#7]=[#6]-1-[#16]-[#6](=[#7])-[#7]=[#6]-1 CC1=N/C(=N/N=C(\C)c2nc(-c3ccccc3)[nH]c2C)S/C1=N\Nc1ccc(Cl)cc1 CHEMBL1771497 ChEMBL
264 c:1:c(:n:c:c:c:1)-[#6](=[#16])-[#7](-[#1])-c:2:c(:c:c:c:c:2)-[#8]-[#6](-[#1])-[#1] COc1ccccc1NC(=S)c1ccccn1 ZINC00495316 ZINC
265 c:1-2:c(:c(:c(:c(:c:1-[#6](-c:3:c(-[#16]-[#6]-2(-[#1])-[#1]):c(:c(-[#1]):c(:c:3-[#1])-[#1])-[#1])-[#8]-[#6]:[#6])-[#1])-[#1])-[#1])-[#1] C[NH+](C)Cc1cccc(O[C@@H]2c3ccccc3CSc3ccccc32)c1 ZINC00702115 ZINC
266 [#6](-[#1])(-[#1])(-[#1])-c:1:c(:c(:c(:c(:n:1)-[#7](-[#1])-[#16](-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])(=[#8])=[#8])-[#1])-[#1])-[#1] CCCCOC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC(=N2)C CID4993240 pubchem
267 [#6](=[#8])(-[#7]-1-[#6]-[#6]-[#16]-[#6]-[#6]-1)-c:2:c(:c(:c(:c(:c:2-[#16]-[#6](-[#1])-[#1])-[#1])-[#1])-[#1])-[#1] CSc1ccccc1C(=O)N1CCSCC1 ZINC00172824 ZINC
268 c:1:c:c:3:c:2:c(:c:1)-[#6](-[#6]=[#6](-c:2:c:c:c:3)-[#8]-[#6](-[#1])-[#1])=[#8] COC1=CC(=O)c2cccc3cccc1c23 CHEMBL2251690 ChEMBL
269 c:1-3:c:2:c(:c(:c:c:1)-[#7]):c:c:c:c:2-[#6](-[#6]=[#6]-3-[#6](-[F])(-[F])-[F])=[#8] O=C1C=C(C(F)(F)F)c2ccc(NC3CCCCC3)c3cccc1c23 ZINC00266366 ZINC
270 c:1:c:c:c:c:2:c:1:c:c:3:c(:n:2):n:c:4:c(:c:3-[#7]):c:c:c:c:4 Cc1ccc2nc3nc4c(C)cccc4c(N)c3cc2c1 CHEMBL580166 ChEMBL
271 c:1:c-3:c(:c:c:c:1)-[#6]-2=[#7]-[!#1]=[#6]-[#6]-[#6]-2-[#6]-3=[#8] CCOC(=O)C1=C(C)N=C2c3ccccc3C(=O)C2C1c1ccccc1 CHEMBL1559864 ChEMBL
272 c:1-3:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#6](=[#7]-[#7](-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#6](=[#8])-[#8]-[#1])-[#1])-[#1])-c:4:c-3:c(:c(:c(:c:4-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#1] COc1ccc2c(c1)C(=NNc1ccc(C(=O)O)cc1)c1cc(OC)ccc1-2 CHEMBL1337353 ChEMBL
273 c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1])-[#1])-[#16](=[#8])(=[#8])-[#7](-[#1])-c:2:n:n:c(:c(:c:2-[#1])-[#1])-[#1] Nc1ccc(S(=O)(=O)Nc2cccnn2)cc1 ZINC00969549 ZINC
274 c2(c(-[#1])n(-[#6](-[#1])-[#1])c:3:c(:c(:c:1n(c(c(c:1:c2:3)-[#1])-[#1])-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1] n3(c2c(c1c(n(cc1)C)c(c2OC)OC)cc3)C WEHI-0011957 wehi
275 c1(c-2c(c(n1-[#6](-[#8])=[#8])-[#6](-[#1])-[#1])-[#16]-[#6](-[#1])(-[#1])-[#16]-2)-[#6](-[#1])-[#1] Cc1c2c(c(C)n1C(=O)OC(C)(C)C)SCS2 ZINC39172951 ZINC
276 s1ccnc1-c2c(n(nc2-[#1])-[#1])-[#7](-[#1])-[#1] Nc1[nH]ncc1-c1nc(-c2ccc(Cl)cc2)cs1 ZINC00141189 ZINC
277 c1(c(c(c(n1-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#6](=[#8])-[#8]-[#1] CCCCCC1=C(NC(=C1)C(=O)O)C2=CC=CC=C2 CID5112076 pubchem
279 [!#1]:[#6]-[#6](=[#16])-[#7](-[#1])-[#7](-[#1])-[#6]:[!#1] Oc1ccc(C(=S)NNc2nncc3ccccc23)c(O)c1 CHEMBL2272372 ChEMBL
280 [#6]-1(=[#8])-[#6](-[#6](-[#6]#[#7])=[#6](-[#1])-[#7])-[#6](-[#7])-[#6]=[#6]-1 Cc1cccc(N/C=C(/C#N)[C@H]2C(=O)C=C[C@H]2Nc2cccc(C)c2)c1 ZINC00968662 ZINC
282 [#8]=[#6]-1-[#6](=[#7]-[#7]-[#6]-[#6]-1)-[#6]#[#7] COc1ccc(N2N=C(C#N)C(=O)C[C@H]2c2ccccc2)cc1 ZINC00039450 ZINC
283 c:2(:c:1:c:c:c:c:c:1:n:n:c:2)-[#6](-[#6]:[#6])-[#6]#[#7] N#CC(c1ccc(Cl)cc1Cl)c1cnnc2ccccc12 CHEMBL2094605 ChEMBL
284 c:1:c:c-2:c(:c:c:1)-[#6]=[#6]-[#6](-[#7]-2-[#6](=[#8])-[#7](-[#1])-c:3:c:c(:c(:c:c:3)-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])-[#1] N1(C(C=C(c2c1cc(c(c2)C)C)C)(C)C)C(=O)Nc3cc(c(cc3)OC)OC WEHI-0083031 wehi
285 c:2:c:c:1:n:c(:c(:n:c:1:c:c:2)-c:3:c:c:c:c:c:3)-c:4:c:c:c:c:c:4-[#8]-[#1] Oc1ccc2nc(-c3ccccc3O)c(-c3ccccc3O)nc2c1 CHEMBL1782922 ChEMBL
286 [#6](-[#1])(-[#1])-[#6](-[#8]-[#1])=[#6](-[#6](=[#8])-[#6](-[#1])-[#1])-[#6](-[#1])-[#6]#[#6] CC1(C)CC(=O)C(C(C#Cc2ccccc2)C2=C(O)CC(C)(C)CC2=O)=C(O)C1 CHEMBL1587080 ChEMBL
287 c:1:c:4:c(:c:c2:c:1nc(n2-[#1])-[#6]-[#8]-[#6](=[#8])-c:3:c:c(:c:c(:c:3)-[#7](-[#1])-[#1])-[#7](-[#1])-[#1]):c:c:c:c:4 Nc1cc(N)cc(C(=O)OCc2nc3cc4ccccc4cc3[nH]2)c1 ZINC00301719 ZINC
288 c:2(:c:1:c:c:c:c-3:c:1:c(:c:c:2)-[#6]=[#6]-[#6]-3=[#7])-[#7] N=C1C=Cc2ccc(N)c3cccc1c23 CHEMBL2094311 ChEMBL
289 c:2(:c:1:c:c:c:c:c:1:c-3:c(:c:2)-[#6](-c:4:c:c:c:c:c-3:4)=[#8])-[#8]-[#1] O=C1c2ccccc2-c2c1c(C[NH+]1CCCCC1)c(O)c1ccccc21 ZINC00012151 ZINC
290 [#6]-,:2(-,:[#6]=,:[#7]-,:c:1:c:c(:c:c:c:1-,:[#8]-,:2)-[Cl])=[#8] C1=CC2=C(C=C1Cl)N=C(C(=O)O2)CCC(=O)O CID714501 pubchem
291 [#6]-1=[#6]-[#7](-[#6](-c:2:c-1:c:c:c:c:2)(-[#6]#[#7])-[#6](=[#16])-[#16])-[#6]=[#8] COC(=O)N1C=Cc2ccccc2[C@@]1(C#N)C(=S)SCc1ccccc1 ZINC00651208 ZINC
292 c2(nc:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])n2-[#6])-[#7](-[#1])-[#6](-[#7](-[#1])-c:3:c(:c:c:c:c:3-[#1])-[#1])=[#8] O=C(Nc1cccc(C(F)(F)F)c1)Nc1nc2ccccc2n1Cc1ccccc1 ZINC05589686 ZINC
293 [#7](-[#1])(-[#6]:[#6])-c:1:c(-[#6](=[#8])-[#8]-[#1]):c:c:c(:n:1)-,:[#6]:[#6] CC1=CC(=CC=C1)NC2=C(C=C3C=CC(=CC3=N2)OC)C(=O)O CID9815096 pubchem
295 c:1-2:c(:c(:c(:c(:c:1-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#6](=[#6](-[#6])-[#16]-[#6]-2(-[#1])-[#1])-[#6] CC12CCC3=C(C1=CCC2=O)SCC4=CC(=C(C=C34)OC)OC CID4117733 pubchem
296 c:12:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])c(c(-[#6]:[#6])n2-!@[#6]:[#6])-[#6](-[#1])-[#1] CNCCc1c(-c2ccccc2)n(-c2ccccc2)c2ccccc12 CHEMBL3092075 ChEMBL
297 [#7](-[#1])(-[#1])-c:1:c:c:c(:c:c:1-[#8]-[#1])-[#16](=[#8])(=[#8])-[#8]-[#1] Nc1c(O)cc(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc12 CHEMBL3087999 ChEMBL
298 s:1:c:c:c(:c:1-[#1])-c:2:c:s:c(:n:2)-[#7](-[#1])-[#1] Nc1nc(-c2csc3ccccc23)cs1 ZINC00069857 ZINC
299 c1c(-[#7](-[#1])-[#1])nnc1-c2c(-[#6](-[#1])-[#1])oc(c2-[#1])-[#1] Cc1occc1-c1cc(N)n(-c2cccc(Cl)c2Cl)n1 ZINC00171220 ZINC
300 n1nscc1-c2nc(no2)-[#6]:[#6] FC(F)(F)c1ccc(-c2noc(-c3csnn3)n2)cc1 ZINC00106126 ZINC
301 c:1(:c:c-3:c(:c:c:1)-[#7]-[#6]-4-c:2:c:c:c:c:c:2-[#6]-[#6]-3-4)-[#6;X4] CC(C)c1ccc2c(c1)C1Cc3ccccc3C1N2 CHEMBL1619593 ChEMBL
302 c:1-2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#6](=[#6](-[#1])-[#6]-3-[#6](-[#6]#[#7])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#7]-2-3)-[#1] N#C[C@H]1C[C@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]12 ZINC00493897 ZINC
303 c:2-,:3:c(:c:c:1:c:c:c:c:c:1:c:2)-,:[#7](-[#6](-[#1])-[#1])-,:[#6](=[#8])-,:[#6](=,:[#7]-,:3)-[#6]:[#6]-[#7](-[#1])-[#6](-[#1])-[#1] CCOC(=O)CN1C2=CC3=CC=CC=C3C=C2N=C(C1=O)C4=C(C=CC(=C4)[N+](=O)[O-])NC CID3092864 pubchem
304 [#6](-[#8]-[#1]):[#6]-[#6](=[#8])-[#6](-[#1])=[#6](-[#6])-[#6] C=CCc1ccc2c(c1O)C(=O)C=C(C)C2=O CHEMBL3288601 ChEMBL
305 c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1]):c(:c(-[#1]):n:2-[#1])-[#16](=[#8])=[#8] C=CCN(C)c1ccc2[nH]cc(S(=O)(=O)c3ccc(C)cc3)c2c1 ZINC15019014 ZINC
306 c:1:2:c(:c(:c(:c(:c:1-[#1])-[#1])-[#7](-[#1])-[#1])-[#1]):c(:c(-[#1]):n:2-[#6](-[#1])-[#1])-[#1] Nc1ccc2c(ccn2Cc2ccccc2)c1 ZINC02505929 ZINC
307 [#16;X2]-1-[#6]=[#6](-[#6]#[#7])-[#6](-[#6])(-[#6]=[#8])-[#6](=[#6]-1-[#7](-[#1])-[#1])-[$([#6]=[#8]),$([#6]#[#7])] CN1C(=O)C2(C(C#N)=C(N)SC(N)=C2C#N)c2cc(Br)ccc21 ZINC00664276 ZINC
308 [#7]-2-[#6]=[#6](-[#6]=[#8])-[#6](-c:1:c:c:c(:c:c:1)-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#6]~3=,:[#6]-2~[#7]~[#6](~[#16])~[#7]~[#6]~3~[#7] CC1(CC2=C(C(C3=C(N2)N=C(N=C3N)SC)C4=CC=C(C=C4)N(C)C)C(=O)C1)C CID3496370 pubchem
309 c:1:c(:c:c:c:c:1)-[#6](=[#8])-[#7](-[#1])-c:2:c(:c:c:c:c:2)-[#6](=[#8])-[#7](-[#1])-[#7](-[#1])-c:3:n:c:c:s:3 O=C(Nc1ccccc1C(=O)NNc1nc2ccccc2s1)c1ccccc1 ZINC00642817 ZINC
310 c:1:c:2:c(:c:c:c:1):c(:c:3:c(:c:2):c:c:c:c:3)-[#6]=[#7]-[#7](-[#1])-c:4:c:c:c:c:c:4 O=[N+]([O-])c1ccc(N/N=C/c2c3ccccc3cc3ccccc23)c([N+](=O)[O-])c1 ZINC04016169 ZINC
311 c:1:c(:c:c:c:c:1)-[#6](-[#1])-[#7]-[#6](=[#8])-[#6](-[#7](-[#1])-[#6](-[#1])-[#1])=[#6](-[#1])-[#6](=[#8])-c:2:c:c:c(:c:c:2)-[#8]-[#6](-[#1])-[#1] COc1ccc(C(=O)/C=C2\NCC3c4ccccc4CCN3C2=O)cc1 CHEMBL2431319 ChEMBL
313 o:1:c(:c(-[#1]):c(:c:1-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](=[#16])-[#7](-[#6]-[#1])-[#6](-[#1])(-[#1])-c:2:c:c:c:c:c:2)-[#1])-[#1] Cc1cccc2cc(CN(Cc3ccc4c(c3)OCO4)C(=S)NCc3ccco3)c(=O)[nH]c12 ZINC00875167 ZINC
314 c:1:c(:c:c:c:c:1)-[#7](-[#6]-[#1])-[#6](-[#1])-[#6](-[#1])-[#6](-[#1])-[#7](-[#1])-[#6](=[#8])-[#6]-,:2=,:[#6](-,:[#8]-,:[#6](-,:[#6](=,:[#6]-,:2-[#6](-[#1])-[#1])-[#1])=[#8])-[#6](-[#1])-[#1] CCCCN(CCCNC(=O)C1=C(OC(=O)C=C1C)C)C2=CC=CC=C2 CID3235619 pubchem
315 c2-3:c:c:c:1:c:c:c:c:c:1:c2-[#6](-[#1])-[#6;X4]-[#7]-[#6]-3=[#6](-[#1])-[#6](=[#8])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1] CC1(C)Cc2c(ccc3ccccc23)/C(=C/C(=O)N2CCCCC2)N1 CHEMBL1620242 ChEMBL
316 c:1:c(:c:c:c:c:1)-[#6]-4=[#7]-[#7]:2:[#6](:[#7+]:c:3:c:2:c:c:c:c:3)-[#16]-[#6;X4]-4 COc1ccc(C2=Nn3c([n+](C)c4cc(C)c(C)cc43)SC2)cc1OC CHEMBL2094912 ChEMBL
317 [#6]-2(=[#8])-[#6](=[#6](-[#6](-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])-[#7]=[#6](-c:1:c:c:c:c:c:1)-[#8]-2 CCCCN/C(C)=C1\N=C(c2ccc(Cl)cc2)OC1=O ZINC06024363 ZINC
318 c:1:c(:c:c:c:c:1)-[#7]-2-[#6](=[#8])-[#6](=[#6](-[#1])-[#6]-2=[#8])-[#16]-c:3:c:c:c:c:c:3 Cc1ccc(N2C(=O)C=C(Sc3ccc(Cl)cc3)C2=O)cc1 ZINC00069168 ZINC
319 [#7]-,:1(-[#1])-,:[#7]=,:[#6](-[#7]-[#1])-,:[#16]-,:[#6](=,:[#6]-,:1-,:[#6]:[#6])-,:[#6]:[#6] C1=CC=C(C=C1)NC2=NNC3=CC=CC=C3S2 CID1483557 pubchem
320 c:1(:c(:c-3:c(:c(:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])-c:2:c(:c(:c(:o:2)-[#6]-[#1])-[#1])-[#1])-[#1])-[#8]-[#6](-[#8]-3)(-[#1])-[#1])-[#1])-[#1] CC1=CC=C(O1)CNC(=S)NC2=CC3=C(C=C2)OCO3 CID3695676 pubchem
321 c:1(:c(:c(:c(:c(:c:1-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-c:2:c:c:c:c:c:2)-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#1] COc1ccccc1NC(=S)Nc1cccc(N2CCCCC2)c1 ZINC63671589 ZINC
322 [#8]=[#6]-!@n:1:c:c:c-,:2:c:1-,:[#7](-[#1])-,:[#6](=[#16])-,:[#7]-,:2-[#1] CC(=O)N1C2=CC=CC=C2C3=C1NC(=S)N3 CID3804670 pubchem
323 [#6](-[F])(-[F])-[#6](=[#8])-[#7](-[#1])-c:1:c(-[#1]):n(-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]-[#6](-[#1])(-[#1])-[#6]:[#6]):n:c:1-[#1] C1=CC=C(C=C1)COCCN2C=C(C=N2)NC(=O)C(F)F CID3745921 pubchem
324 [#7]-2=[#7]-[#6]:1:[#7]:[!#6&!#1]:[#7]:[#6]:1-[#7]=[#7]-[#6]:[#6]-2 N1=N\c2nonc2/N=N\c2nonc2/1 ZINC17823476 ZINC
325 [#6]-2(-[#1])(-[#8]-[#1])-[#6]:1:[#7]:[!#6&!#1]:[#7]:[#6]:1-[#6](-[#1])(-[#8]-[#1])-[#6]=[#6]-2 CC(=O)NC1=C[C@@H](O)c2nonc2[C@H]1O ZINC04359054 ZINC
326 [#6]-1(-[#6](-[#1])(-[#1])-[#6]-1(-[#1])-[#1])(-[#6](=[#8])-[#7](-[#1])-c:2:c:c:c(:c:c:2)-[#8]-[#6](-[#1])(-[#1])-[#8])-[#16](=[#8])(=[#8])-[#6]:[#6] Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc4c(c3)OCO4)CC2)cc1 CHEMBL1603945 ChEMBL
327 [#6]-1:[#6]-[#6](=[#8])-[#6]=[#6]-1-[#7]=[#6](-[#1])-[#7](-[#6;X4])-[#6;X4] N(C)(C)C=NC1=C(C(=O)c2c1cccc2)c3ccccc3 WEHI-0041885 wehi
328 c:1:c:c(:c:c-,:2:c:1-,:[#6](=,:[#6](-[#1])-,:[#6](=[#8])-,:[#8]-,:2)-c:3:c:c:c:c:c:3)-[#8]-[#6](-[#1])(-[#1])-[#6]:[#8]:[#6] CCCC1=C(C=C2C(=C1)C(=CC(=O)O2)C3=CC=CC=C3)OCC4=CC=C(O4)C(=O)O CID1347532 pubchem
329 c:1:c(:o:c(:c:1-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#7]-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#8]-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#8]-c:2:c:c-3:c(:c:c:2)-[#8]-[#6](-[#8]-3)(-[#1])-[#1] CC1=C(OC(=C1)CN2CCOC(C2)COC3=CC4=C(C=C3)OCO4)C CID74226677 pubchem
330 [#7]-4(-c:1:c:c:c:c:c:1)-[#6](=[#8])-[#16]-[#6](-[#1])(-[#7](-[#1])-c:2:c:c:c:c:3:c:c:c:c:c:2:3)-[#6]-4=[#8] O=C1S[C@@H](Nc2cccc3ccccc23)C(=O)N1c1ccccc1 ZINC01064855 ZINC
331 [#7]-3(-[#6](=[#8])-c:1:c:c:c:c:c:1)-[#6](=[#7]-c:2:c:c:c:c:c:2)-[#16]-[#6](-[#1])(-[#1])-[#6]-3=[#8] Cc1nc2cc(/N=C3/SCC(=O)N3C(=O)c3ccccc3)ccc2n1Cc1ccccc1 CHEMBL229834 ChEMBL
332 [#7]-2(-c:1:c:c:c:c:c:1)-[#6](=[#8])-[#16]-[#6](-[#1])(-[#1])-[#6]-2=[#16] O=C1SCC(=S)N1c1ccccc1 ZINC00987403 ZINC
333 [#7]-1(-[#6](-[#1])-[#1])-[#6](=[#16])-[#7](-[#6]:[#6])-[#6](=[#7]-[#6]:[#6])-[#6]-1=[#7]-[#6]:[#6] COc1ccc(/N=C2C(=N\c3ccc(OC)cc3)/N(c3ccc(OC)cc3)C(=S)N/2C)cc1 CHEMBL3196256 ChEMBL
334 [#16]-1-[#6](=[#7]-[#7]-[#1])-[#16]-[#6](=[#7]-[#6]:[#6])-[#6]-1=[#7]-[#6]:[#6] CN(C)c1ccc(NN=C2SC(=N\c3ccccc3)/C(=N/c3ccccc3)S2)cc1 CHEMBL1287868 ChEMBL
335 [#6]-2(=[#8])-[#6](=[#6](-[#1])-c:1:c(:c:c:c(:c:1)-[F,Cl,Br,I])-[#8]-[#6](-[#1])-[#1])-[#7]=[#6](-[#16]-[#6](-[#1])-[#1])-[#16]-2 COc1ccc(Cl)cc1/C=C1\N=C(SC)SC1=O ZINC00199454 ZINC
336 [#6](-[#1])(-[#1])-[#16]-[#6](=[#16])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6] FC(F)(F)c1ccc(CSC(=S)NCc2ccncc2)cc1 CHEMBL3219994 ChEMBL
337 c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])-[#1])-[#7](-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6])-[#1])-[#7](-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6] Cc1ccc(NC(=O)CCc2ccccc2)cc1NC(=O)CCc1ccccc1 ZINC01021223 ZINC
338 c:1(:c(:c(:c(:c(:c:1-[#6](-[#1])-[#1])-[#1])-[Br])-[#1])-[#6](-[#1])-[#1])-[#7](-[#1])-[#6](=[#8])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1] CCOC(=O)CCCNC(=O)Nc1c(C)cc(Br)cc1C ZINC06594745 ZINC
339 c:1-2:c(:c:c:c(:c:1-[#8]-[#6](-[#1])(-[#1])-[#7](-[#6]:[#6]-[#8]-[#6](-[#1])-[#1])-[#6]-2(-[#1])-[#1])-[#1])-[#1] COc1ccccc1N1COc2ccc(F)cc2C1 ZINC00104601 ZINC
340 c:1-2:c(:c(:c(:c(:c:1-[#8]-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6]-2(-[#1])-[#1])-[#1])-[#8])-[#8])-[#1] c1cc2c(cc1C[NH+]1COc3cc4c(cc3C1)OCO4)OCO2 ZINC02469407 ZINC
341 [#7](-[#1])(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1] C[NH+]1CCN(CCNc2ccc(C3CCCC3)cc2)CC1 ZINC33646137 ZINC
342 n:1:2:c:c:c(:c:c:1:c:c(:c:2-[#6](=[#8])-[#6]:[#6])-[#6]:[#6])-[#6](~[#8])~[#8] COc1ccc(-c2cc3cc(C(=O)O)ccn3c2C(=O)c2ccccc2)cc1 CHEMBL1740225 ChEMBL
343 c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#6](=[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1])-[#6](-[#6;X4])(-[#6;X4])-[#7](-[#1])-[#6](=[#8])-[#7](-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6] C=C(C)c1cccc(C(C)(C)NC(=O)N2CCC(Cc3ccccc3)CC2)c1 ZINC02309038 ZINC
344 [#6]-3(-[#1])(-n:1:c(:n:c(:c:1-[#1])-[#1])-[#1])-c:2:c(:c(:c(:c(:c:2-[#1])-[Br])-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-c:4:c-3:c(:c(:c(:c:4-[#1])-[#1])-[#1])-[#1] Brc1cc3c(cc1)CCc2c(cccc2)C3n4cncc4 WEHI-0092528 wehi
345 [#6](=[#6](-[#1])-[#6](-[#1])(-[#1])-n:1:c(:n:c(:c:1-[#1])-[#1])-[#1])(-[#6]:[#6])-[#6]:[#6] O=C(O)c1ccc2c(c1)/C(=C\Cn1ccnc1)c1ccccc1CO2 CHEMBL288420 ChEMBL
346 c:1(:n:c(:c(-[#1]):s:1)-c:2:c:c:n:c:c:2)-[#7](-[#1])-[#6]:[#6]-[#6](-[#1])-[#1] Cc1cccc(C)c1Nc1nc(-c2ccncc2)cs1 CHEMBL578799 ChEMBL
347 c:1(:n:c(:c(-[#1]):s:1)-c:2:c:c:c:c:c:2)-[#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7]-[#6](-[#1])(-[#1])-c:3:c:c:c:n:3-[#1] CC1(CCC(C2=C1C=CC(=C2)C3=CSC(=N3)C4CCN(CC4)CC5=CC=CN5)(C)C)C CID3250575 pubchem
348 n:1(-[#1]):c(:c(-[#6](-[#1])-[#1]):c(:c:1-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])-[#6](=[#8])-[#8]-[#6](-[#1])-[#1] CCOC(=O)c1[nH]c2c(c1C)CCCC2 ZINC00081545 ZINC
349 c:2(:n:c:1:c(:c(:c:c(:c:1-[#1])-[F,Cl,Br,I])-[#1]):n:2-[#1])-[#16]-[#6](-[#1])(-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6] Cc1cc(NC(=O)CSc2nc3cc(Cl)ccc3[nH]2)no1 CHEMBL1589545 ChEMBL
350 c:1(:c(:c-2:c(:c(:c:1-[#8]-[#6](-[#1])-[#1])-[#1])-[#6]=[#6]-[#6](-[#1])-[#16]-2)-[#1])-[#8]-[#6](-[#1])-[#1] COc1cc2c(cc1OC)C1=C(C3=CCC(=O)[C@@]3(C)CC1)[C@@H](C)S2 ZINC00384072 ZINC
351 [#7]-1(-[#1])-[#6](=[#16])-[#6](-[#1])(-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6]-1-[#6]:[#6])-[#1] Cc1ccc(C)c(C2=C[C@H](c3ccccc3)[C@H](C#N)C(=S)N2)c1 ZINC01031897 ZINC
352 n:1:c(:c(:c(:c(:c:1-[#16;X2]-c:2:c:c:c:c:c:2-[#7](-[#1])-[#1])-[#6]#[#7])-c:3:c:c:c:c:c:3)-[#6]#[#7])-[#7](-[#1])-[#1] N#Cc1c(N)nc(Sc2ccccc2N)c(C#N)c1-c1ccc(Cl)cc1 CHEMBL1983817 ChEMBL
353 [#7]-,:2(-c:1:c:c:c(:c:c:1)-[#8]-[#6](-[#1])-[#1])-,:[#6](=[#8])-,:[#6](=,:[#6]-,:[#6](=,:[#7]-,:2)-n:3:c:n:c:c:3)-[#6]#[#7] CC1=C(C(=O)N(N=C1N2C=NC3=CC=CC=C32)C4=CC=C(C=C4)OC)C#N CID56694080 pubchem
354 o:1:c(:c:c:2:c:1:c(:c(:c(:c:2-[#1])-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#6](~[#8])~[#8] Cc1c(C(=O)[O-])oc2cc(OCc3ccccc3)c(OCc3ccccc3)cc12 ZINC04948719 ZINC
355 [#6]#[#6]-[#6](=[#8])-[#6]#[#6] C#C/C=C\CCCCCCCCCCCCCC/C=C\CCCC/C=C\CCCCC#CC(=O)C#CCCCCCC/C=C/[C@H](O)C#C CHEMBL501303 ChEMBL
356 c:2(:c:1:c(:c(:c(:c(:c:1:c(:c(:c:2-[#8]-[#1])-[#6]=[#8])-[#1])-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#1] Cl.Nc1c(O)c(C(=O)O)cc2ccccc12 CHEMBL1970186 ChEMBL
357 c:1(:c(:c(:[c;!H0,$(c-[#6;!H0;!H1])](:o:1))-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#7]=[#6;!H0,$([#6]-[#6;!H0!H1])]-c:2:c:c:c:c(:c:2)-[*]-[*]-[*]-c:3:c:c:c:o:3 COc1ccc(/C=N/NC(=O)c2ccco2)cc1CSCc1ccco1 ZINC00676314 ZINC
358 [#16](=[#8])(=[#8])-[#7](-[#1])-c:1:c(:c(:c(:s:1)-[#6]-[#1])-[#6]-[#1])-[#6](=[#8])-[#7]-[#1] CS(=O)(=O)Nc1sc2c(c1C(=O)NN1C(=O)C(Cl)C1c1c[nH]c3ccccc13)CCCC2 CHEMBL2299289 ChEMBL
359 [#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#8]-[#1])-[#6](-[#1])-[#1] COc1ccccc1NCC(O)CO CHEMBL2392191 ChEMBL
360 [#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-[#6](-[#1])(-[#6]=[#8])-[#16] COc1ccccc1NC1SC(=O)N(c2ccccc2)C1=O CHEMBL1376562 ChEMBL
361 n1nnnc2cccc12 N2(N=NC1=C(C=C(C1=N2)C(C)(C)C)C(C)(C)C)c3c(cccc3)C WEHI-0005752 wehi
362 c:1-,:2:c(-[#1]):s:c(:c:1-,:[#6](=[#8])-,:[#7]-,:[#7]=,:[#6]-,:2-[#7](-[#1])-[#1])-[#6]=[#8] CCOC(=O)C1=C2C(=CS1)C(=NN(C2=O)C3=CC=CC=C3C)N CID56692753 pubchem
363 c:1-,:3:c(:c:2:c(:c:c:1-[Br]):o:c:c:2)-,:[#6](=,:[#6]-,:[#6](=[#8])-,:[#8]-,:3)-[#1] C1CCC2=C(C1)C3=C4C=C(C(=O)OC4=C(C=C3O2)Br)C(=O)O CID1224159 pubchem
364 c:1-,:3:c(:c:c:c:c:1)-,:[#6](=,:[#6](-[#6](=[#8])-[#7](-[#1])-c:2:n:o:c:c:2-[Br])-,:[#6](=[#8])-,:[#8]-,:3)-[#1] CC1=C(C(=NO1)NC(=O)C2=CC3=CC=CC=C3OC2=O)Br CID2799296 pubchem
365 c:1-,:2:c(:c:c(:c:c:1-[F,Cl,Br,I])-[F,Cl,Br,I])-,:[#6](=,:[#6](-[#6](=[#8])-[#7](-[#1])-[#1])-,:[#6](=[#7]-[#1])-,:[#8]-,:2)-[#1] C1=C2C=C(C(=N)OC2=C(C=C1Br)Br)C(=O)N CID695972 pubchem
366 c:1-,:3:c(:c:c:c:c:1)-,:[#6](=,:[#6](-[#6](=[#8])-[#7](-[#1])-c:2:n:c(:c:s:2)-[#6]:[#16]:[#6]-[#1])-,:[#6](=[#8])-,:[#8]-,:3)-[#1] C1=CC=C2C(=C1)C=C(C(=O)O2)C(=O)NC3=NC(=CS3)C4=CC=CS4 CID1122607 pubchem
367 [#6](-[#1])(-[#1])-[#16;X2]-c:2:n:n:c:1-[#6]:[#6]-[#7]=[#6]-[#8]-c:1:n:2 CCCCSc1nnc2c(n1)OC=Nc1ccccc1-2 CHEMBL1580487 ChEMBL
368 [#16](=[#8])(=[#8])(-c:1:c:n(-[#6](-[#1])-[#1]):c:n:1)-[#7](-[#1])-c:2:c:n(:n:c:2)-[#6](-[#1])(-[#1])-[#6]:[#6]-[#8]-[#6](-[#1])-[#1] CC1=NC(=CN1C)S(=O)(=O)NC2=CN(N=C2)CC3=C(C(=CC=C3)OC)OC CID4585162 pubchem
369 c:1-2:c(:c(:c(:c(:c:1-[#8]-[#6](-[#1])(-[#1])-[#8]-2)-[#6](-[#1])(-[#1])-[#7]-3-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#6]:[#6]-3)-[#1])-[#1])-[#1] NS(=O)(=O)c1ccc2c(c1)CCN2Cc1cccc2c1OCO2 ZINC95430500 ZINC
370 [#6](-[#1])(-[#1])-[#8]-[#6]:[#6]-[#6](-[#1])(-[#1])-[#7](-[#1])-c:2:c(:c(:c:1:n(:c(:n:c:1:c:2-[#1])-[#1])-[#6]-[#1])-[#1])-[#1] CCCn1cnc2cc(NCc3ccccc3OCC)ccc21 CHEMBL1590229 ChEMBL
372 [#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:2:c:c:c:1:s:c(:n:c:1:c:2)-[#16]-[#6](-[#1])-[#1] CN(C)c1ccc2sc(SCC(=O)c3ccccc3)nc2c1 ZINC00085788 ZINC
373 c:1:2:c(:c(:c(:c(:c:1:c(:c(-[#1]):c(:c:2-[#1])-[#1])-[#6](-[#6](-[#1])-[#1])=[#7]-[#7](-[#1])-[#6](=[#16])-[#7](-[#1])-[#6]:[#6]:[#6])-[#1])-[#1])-[#1])-[#1] C/C(=N/NC(=S)Nc1ccccc1)c1cccc2ccccc12 ZINC00254903 ZINC
374 [#6]:1(:[#7]:[#6](:[#7]:[!#1]:[#7]:1)-c:2:c(:c(:c(:o:2)-[#1])-[#1])-[#1])-[#16]-[#6;X4] Cc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n23)cc1 CHEMBL1592329 ChEMBL
375 n:1:c(:n:c(:n:c:1-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#7](-[#6]-[#1])-[#6]=[#8] CN(C)c1nc(N(C)C)nc(N2CC(=O)N(CCCl)C2=O)n1 ZINC00200250 ZINC
376 c:1(:n:s:c(:n:1)-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7]-[#6](=[#8])-c:2:c:c:c:c:c:2-[#6](=[#8])-[#8]-[#1])-c:3:c:c:c:c:c:3 C1CN(CCN1C2=NC(=NS2)C3=CC=CC=C3)C(=O)C4=CC=CC=C4C(=O)O CID2809278 pubchem
377 n:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#7]=[#6](-[#1])-c:2:c:c:c:c:c:2-[#8]-[#6](-[#1])(-[#1])-[#6](=[#8])-[#8]-[#1] C1=CC=C(C(=C1)C=NNC(=O)C2=CC=CC=N2)OCC(=O)O CID847585 pubchem
378 [#6](-[#1])(-[#1])(-[#1])-[#6](-[#6](-[#1])(-[#1])-[#1])(-[#6](-[#1])(-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#8]-[#1])-[#6](-[#6](-[#1])(-[#1])-[#1])(-[#6](-[#1])(-[#1])-[#1])-[#6](-[#1])(-[#1])-[#1])-[#1])-[#6](-[#1])(-[#1])-c:2:c:c:c(:c(:c:2-[#1])-[#1])-[#8]-[#1])-[#1] CC(C)(C)c1cc(Cc2ccc(O)c(O)c2)cc(C(C)(C)C)c1O ZINC00254482 ZINC
379 [#7](-[#1])(-[#1])-c:1:c(-[#7](-[#1])-[#1]):c(:c(-[#1]):c:2:n:o:n:c:1:2)-[#1] Nc1ccc2nonc2c1N ZINC00160421 ZINC
381 [#7](-[#1])(-[#1])-c:1:c(:c(:c(:c(:c:1-[#7]=[#6]-2-[#6](=[#6]~[#6]~[#6]=[#6]-2)-[#1])-[#1])-[#1])-[#1])-[#1] CC(C)(C)C1=CC(=Nc2ccccc2N)C=C(C(C)(C)C)C1=O CHEMBL1569251 ChEMBL
382 [#7](-[#1])(-[#1])-c:1:c(:c(:c(:c(:c:1-n:2:c:c:c:c:2)-[#1])-[#6](-[#1])-[#1])-[#6](-[#1])-[#1])-[#1] Cc1cc(N)c(-n2cc3c(c2-c2ccc(Br)cc2)c(=O)n(C)c(=O)n3C)cc1C CHEMBL1476767 ChEMBL
383 [#16]=[#6]-[#6](-[#6](-[#1])-[#1])=[#6](-[#6](-[#1])-[#1])-[#7](-[#6](-[#1])-[#1])-[#6](-[#1])-[#1] C[N+]1(CCc2ccccc2)SC(=S)C2=C1CCCC2 ZINC05535267 ZINC
384 [#6]-1:[#6]-[#8]-[#6]-2-[#6](-[#1])(-[#1])-[#6](=[#8])-[#8]-[#6]-1-2 COC(=O)C1=C(C2=CC=CC=C2C3=C1C4C(O3)CC(=O)O4)O CID360582 pubchem
386 [#8]=[#6]-[#6]-1=[#6](-[#16]-[#6](=[#6](-[#1])-[#6])-[#16]-1)-[#6]=[#8] COC(=O)C1=C(C(=O)OC)SC(=CC#CC=C2SC(C(=O)OC)=C(C(=O)OC)S2)S1 CHEMBL1968102 ChEMBL
387 [#8]=[#6]-1-[#7]-[#7]-[#6](=[#7]-[#6]-1=[#6]-[#1])-[!#1]:[!#1] O=C1NNC(c2ccccc2)=N/C1=C\c1ccccc1 CHEMBL1596016 ChEMBL
388 [#8]=[#6]-[#6](-[#1])=[#6](-[#6]#[#7])-[#6] CCN(CC)C(=O)C1CCC2C3CCC4N(C)C(=O)C=C(C#N)C4(C)C3CCC12C CHEMBL310050 ChEMBL
389 [#8](-[#1])-[#6](=[#8])-c:1:c(:c(:c(:c(:c:1-[#8]-[#1])-[#1])-c:2:c(-[#1]):c(:c(:o:2)-[#6](-[#1])=[#6](-[#6]#[#7])-c:3:n:c:c:n:3)-[#1])-[#1])-[#1] N#C/C(=C\c1ccc(-c2ccc(C(=O)O)c(O)c2)o1)c1nc2ccccc2[nH]1 CHEMBL391867 ChEMBL
390 c:1:c(:c:c:c:c:1)-[#7](-c:2:c:c:c:c:c:2)-[#7]=[#6](-[#1])-[#6]:3:[#6](:[#6](:[#6](:[!#1]:3)-c:4:c:c:c:c(:c:4)-[#6](=[#8])-[#8]-[#1])-[#1])-[#1] C1=CC=C(C=C1)N(C2=CC=CC=C2)N=CC3=CC=C(O3)C4=CC(=CC=C4)C(=O)O CID3101646 pubchem
391 [#7](-[#1])(-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-c:2:c(-[#1]):c(:c(-[#6](-[#1])-[#1]):o:2)-[#6]=[#8])-[#1])-[#1] CCOC(=O)c1cc(-c2ccc(N)cc2)oc1C ZINC00113368 ZINC
392 [#8](-[#1])-[#6](=[#8])-c:1:c:c:c(:c:c:1)-[#7]-[#7]=[#6](-[#1])-[#6]:2:[#6](:[#6](:[#6](:[!#1]:2)-c:3:c:c:c:c:c:3)-[#1])-[#1] O=C(O)c1ccc(N/N=C/c2ccc(-c3cccc(Cl)c3)o2)cc1 CHEMBL3199016 ChEMBL
393 [#8](-[#1])-[#6](=[#8])-c:1:c:c:c:c(:c:1)-[#6]:[!#1]:[#6]-[#6]=[#7]-[#7](-[#1])-[#6](=[#8])-[#6](-[#1])(-[#1])-[#8] Cc1ccc(OCC(=O)N/N=C\c2ccc(-c3cccc(C(=O)O)c3)o2)c(C)c1 CHEMBL3197798 ChEMBL
394 [#8](-[#1])-[#6]:1:[#6](:[#6]:[!#1]:[#6](:[#7]:1)-[#7](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6](=[#8])-[#8] CCCCCCOC(=O)Cc1c(C)nc(N)nc1O CHEMBL1894645 ChEMBL
395 [#6]-1(=[!#6&!#1])-[#6](-[#7]=[#6]-[#16]-1)=[#8] O=C1N=C(Oc2ccccc2)SC1=O ZINC01568197 ZINC
396 n2(-c:1:c:c:c:c:c:1)c(c(-[#1])c(c2-[#6]=[#7]-[#8]-[#1])-[#1])-[#1] O/N=C\c1cccn1-c1ccc(Br)cc1 CHEMBL3211679 ChEMBL
397 n2(-[#6](-[#1])-c:1:c(:c(:c:c(:c:1-[#1])-[#1])-[#1])-[#1])c(c(-[#1])c(c2-[#6]-[#1])-[#1])-[#6]-[#1] Cc1ccc(C)n1Cc1ccc(-c2nnn(C(=O)N(C)C)n2)cc1 CHEMBL2376229 ChEMBL
398 n1(-[#6](-[#1])-[#1])c(c(-[#6](=[#8])-[#6])c(c1-[#6]:[#6])-[#6])-[#6](-[#1])-[#1] O=C1CCCc2c1c1c(n2CCc2ccccc2)-c2ccccc2C1=O CHEMBL1957192 ChEMBL
399 n1(-[#6])c(c(-[#1])c(c1-[#6](-[#1])=[#6](-[#6]#[#7])-c:2:n:c:c:s:2)-[#1])-[#1] Cn1cccc1/C=C(/C#N)c1nc(-c2cccs2)cs1 ZINC03864948 ZINC
400 n3(-c:1:c:c:c:c:c:1-[#7](-[#1])-[#16](=[#8])(=[#8])-c:2:c:c:c:s:2)c(c(-[#1])c(c3-[#1])-[#1])-[#1] Cc1ccc(-n2cccc2)c(NS(=O)(=O)c2ccc(-c3ccno3)s2)c1 ZINC12369351 ZINC
401 n2(-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#6](=[#8])-[#7](-[#1])-[#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#8]-[#6]:[#6])c(c(-[#1])c(c2-[#1])-[#1])-[#1] CC1=C(C(=CC=C1)C)OCC(C)NC(=O)C2=CC=CC=C2N3C=CC=C3 CID3822597 pubchem
402 c:1(:c:c:c:c:c:1)-[#7](-[#1])-[#6](=[#16])-[#7]-[#7](-[#1])-[#6](-[#1])=[#6](-[#1])-[#6]=[#8] O=C(/C=C/NNC(=S)Nc1ccccc1)c1ccc(O)cc1 ZINC59381735 ZINC
403 [#6]-1(-[#6](=[#8])-[#6](-[#1])(-[#1])-[#6]-[#6](-[#1])(-[#1])-[#6]-1=[#8])=[#6](-[#7]-[#1])-[#6]=[#8] C=CCONC(C(=O)OC)=C1C(=O)CCCC1=O ZINC71781458 ZINC
404 [#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#16]-[#6;X4]-[#16]-1 N#CC1=C(N)SC2(CCCCC2)SC1c1ccccc1 CHEMBL1505491 ChEMBL
405 [#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#1])-[#1])-[#7](-[#1])-c:2:c:c:n:c:3:c(:c:c:c(:c:2:3)-[#8]-[#6](-[#1])-[#1])-[#8]-[#6](-[#1])-[#1] COc1ccccc1Nc1cc(C(F)(F)F)nc2c(OC)ccc(OC)c12 ZINC04872936 ZINC
406 [#6](-[#1])(-[#1])-[#8]-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#8]-[#6](-[#1])-[#1])-[#1])-[#7](-[#1])-c:2:n:c(:c:s:2)-c:3:c:c:c(:c:c:3)-[#8]-[#6](-[#1])-[#1] COc1ccc(-c2csc(Nc3cc(OC)ccc3OC)n2)cc1 CHEMBL1829651 ChEMBL
407 [#6]~1~3~[#7](-[#6]:[#6])~[#6]~[#6]~[#6]~[#6]~1~[#6]~2~[#7]~[#6]~[#6]~[#6]~[#7+]~2~[#7]~3 Cc1cc(C)[n+]2nc3n(-c4ccccc4)c(C)cc(C)c-3c2n1 CHEMBL2094544 ChEMBL
408 [#7]-3(-c:2:c:1:c:c:c:c:c:1:c:c:c:2)-[#7]=[#6](-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#6]-3=[#8] CC1=NN(c2cccc3ccccc23)C(=O)C1 ZINC00262803 ZINC
409 [#6]-1(=[#6;!H0,$([#6]-[#6;!H0;!H1]),$([#6]-[#6]=[#8])]-[#16]-[#6](-[#7;!H0,$([#7]-[#6;!H0]),$([#7]-[#6]:[#6])]-1)=[#7;!R])-[$([#6](-[#1])-[#1]),$([#6]:[#6])] CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)CC4=CSC(=N)[NH+]4C)C(=O)N[C@@H](Cc4cn(Cc5ccccc5)c[n+]4C)C(=O)NC4CC[NH+](C)CC4)cc3S(=O)(=O)[O-])c3ccc(=[N+](CC)CC)cc-3oc2c1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F CHEMBL3234445 ChEMBL
410 n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6;X4])-[#1])-[#6;X4] Cc1ccc(C)n1-c1cc(-n2c(C)ccc2C)c2nc(N)nc(N)c2c1 CHEMBL3278301 ChEMBL
411 c:1:c:c(:c(:c:c:1)-[#8]-[#1])-[#8]-[#1] O=c1cc(-c2ccccc2)oc2cc(OCc3ccc(F)cc3)c(O)c(O)c12 CHEMBL3288714 ChEMBL
412 [#6]-1(=[#6])-[#6](-[#7]=[#6]-[#16]-1)=[#8] COC(=O)/C=C1\SC(N/N=C/c2ccccc2)=NC1=O CHEMBL3209626 ChEMBL
413 [#6]-1=[!#1]-[!#6&!#1]-[#6](-[#6]-1=[!#6&!#1;!R])=[#8] CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=NNc1cccc(-c2cccc(C(=O)O)c2)c1O CHEMBL3186485 ChEMBL
414 [#6]-1(-[#6](-[#6]=[#6]-[!#6&!#1]-1)=[#6])=[!#6&!#1] C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)C=O)[C@@H]1C/C=C1\C=COC1=O CHEMBL3263019 ChEMBL
415 [#6]-[#7]-1-[#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#7](-[#6](-[#1])(-[#1])-[#6]-1(-[#1])-[#1])-[#7]=[#6](-[#1])-[#6]:[!#1] Clc1ccccc1/C=N/N1CCN(Cc2ccccc2)CC1 CHEMBL3302961 ChEMBL
416 c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6;X4]-[#6]-2=[#8] N#CC1=C(N)C2(C(=O)c3ccccc3C2=O)[C@@H](c2cccs2)[C@@H]2CCCC=C12 CHEMBL3286426 ChEMBL
417 n1(-[#6])c(c(-[#1])c(c1-[#6]=[#7]-[#7])-[#1])-[#1] O=[N+]([O-])c1ccc(-n2cccc2/C=N/Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 CHEMBL3209062 ChEMBL
418 [#6]=!@[#6](-[!#1])-@[#6](=!@[!#6&!#1])-@[#6](=!@[#6])-[!#1] CN(C)c1ccc(/C=C2\CC/C(=C\c3ccc(N(C)C)cc3[N+](=O)[O-])C2=O)c([N+](=O)[O-])c1 CHEMBL3289940 ChEMBL
419 [#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[#7](-[#1])-[#1])=[#6]-[#6]#[#7] N#CC1=C(N)C(C#N)(C#N)C(c2ccc(F)cc2)C=C1C1CC1 CHEMBL1985874 ChEMBL
420 c:1-2:c(:c:c:c:c:1)-[#6](=[#8])-[#6](=[#6])-[#6]-2=[#8] COc1cc(/C=C/C=C2C(=O)c3ccccc3C2=O)ccc1O CHEMBL3275874 ChEMBL
421 [#6]-,:1(=,:[!#1]-,:[!#1]=,:[!#1]-,:[#7](-,:[#6]-,:1=[#16])-[#1])-[#6]#[#7] CCC1=C(NC(=S)C(=C1C)C#N)C CID658169 pubchem
422 c:1:c:c-2:c(:c:c:1)-[#6]-3-[#6](-[#6]-[#7]-2)-[#6]-[#6]=[#6]-3 COc1cccc([C@@H]2Nc3c(ccc(C(=O)O)c3C)[C@H]3C=CC[C@H]32)c1 CHEMBL3234780 ChEMBL
423 c:1:c:2:c(:c:c:c:1):n:c:3:c(:c:2-[#7]):c:c:c:c:3 COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(I)cc2nc2c(OCC(O)CO)cccc12.Cl CHEMBL3277439 ChEMBL
424 [#6]-1(=[#6])-[#6](=[#8])-[#7]-[#7]-[#6]-1=[#8] O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)c(Cl)c2)o1 CHEMBL3235898 ChEMBL
425 [#7](-[#1])(-[#1])-c:1:c(:c(:c(:s:1)-[!#1])-[!#1])-[#6]=[#8] CCOC(=O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccccc2)sc(N)c1C(=O)N1CCCCC1 CHEMBL3219398 ChEMBL
426 [#7]-[#6]=!@[#6]-2-[#6](=[#8])-c:1:c:c:c:c:c:1-[!#6&!#1]-2 O=C1/C(=C2\Nc3ccc(S(=O)(=O)[O-])cc3C2=O)Nc2ccc(S(=O)(=O)[O-])cc21.[Na+].[Na+] CHEMBL2105023 ChEMBL
427 c:1(:c(:c(:c(:c(:c:1-[#8]-[#1])-[F,Cl,Br,I])-[#1])-[F,Cl,Br,I])-[#1])-[#16](=[#8])(=[#8])-[#7] NS(=O)(=O)c1cc(Cl)cc(Cl)c1O CHEMBL2324869 ChEMBL
428 [#6]-[#6](=[#16])-[#6] Oc1cccc(C(=S)c2ccc(-c3ccccc3)s2)c1 CHEMBL3298166 ChEMBL
429 c:1:c:c(:c:c:c:1-[#8]-[#1])-[#7](-[#1])-[#16](=[#8])=[#8] CCC(C)NC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)Nc2ccc(O)cc2)c1 CHEMBL3288257 ChEMBL
430 c:1(:c(:c(:c(:c(:c:1-[#1])-[#1])-[$([#8]),$([#7]),$([#6](-[#1])-[#1])])-[#1])-[#1])-[#7](-[#1])-[#1] Nc1ccc(N2CCN(c3ccc4nc(-c5ccc6nc(-c7ccc(O)cc7)[nH]c6c5)[nH]c4c3)CC2)cc1 CHEMBL3290069 ChEMBL
431 [c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#6]:[#6])]:1:c(:c(:c(:s:1)-[#7](-[#1])-[#6](=[#8])-[#6])-[#6](=[#8])-[#8])-[$([#6]:1:[#6]:[#6]:[#6]:[#6]:[#6]:1),$([#6]:1:[#16]:[#6]:[#6]:[#6]:1)] CCOC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)csc1NC(=O)c1ccccc1 CHEMBL2140412 ChEMBL
432 [#7+]:1(:[#6]:[#6]:[!#1]:c:2:c:1:c(:[c;!H0,$(c-[#7])]:c:c:2)-[#1])-[$([#6](-[#1])(-[#1])-[#1]),$([#8;X1]),$([#6](-[#1])(-[#1])-[#6](-[#1])=[#6](-[#1])-[#1]),$([#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#8]-[#1]),$([#6](-[#1])(-[#1])-[#6](=[#8])-[#6]),$([#6](-[#1])(-[#1])-[#6](=[#8])-[#7](-[#1])-[#6]:[#6]),$([#6](-[#1])(-[#1])-[#6](-[#1])(-[#1])-[#1])] COc1ccc2c(c1)c[n+](C)c1ccc(C)cc21.[Cl-] CHEMBL3288329 ChEMBL
433 c:1:c:c:c:c(:c:1-[#7&!H0;!H1,!$([#7]-[#6]=[#8])])-[#6](-[#6]:[#6])=[#8] Nc1ccc(C(=O)O)cc1C(=O)c1ccccc1 CHEMBL3278360 ChEMBL
434 [#7](-[#1])-[#7]=[#6](-[#6]#[#7])-[#6]=[!#6&!#1;!R] CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(Cl)c2)no1 CHEMBL3260990 ChEMBL
435 [#7](-c:1:c:c:c:c:c:1)-[#16](=[#8])(=[#8])-[#6]:2:[#6]:[#6]:[#6]:[#6]:3:[#7]:[$([#8]),$([#16])]:[#7]:[#6]:2:3 O=C1OC(=O)c2cc(NS(=O)(=O)c3cccc4nsnc34)cc3cccc1c23 CHEMBL2323397 ChEMBL
436 [#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:c(:c:1-[#1])-[#1])-[#6](-[#1])=[#7]-[#7]-[$([#6](=[#8])-[#6](-[#1])(-[#1])-[#16]-[#6]:[#7]),$([#6](=[#8])-[#6](-[#1])(-[#1])-[!#1]:[!#1]:[#7]),$([#6](=[#8])-[#6]:[#6]-[#8]-[#1]),$([#6]:[#7]),$([#6](-[#1])(-[#1])-[#6](-[#1])-[#8]-[#1])])-[#1])-[#1] C[N+](C)(C)c1ccc(/C=N/Nc2nc(Cl)c(C#N)c(Cl)c2Cl)cc1 CHEMBL3305919 ChEMBL
437 [#7]-1-[#6](=[#16])-[#16]-[#6;X4]-[#6]-1=[#8] O=C1NC(=S)SC1Cc1c[nH]c2ccccc12 CHEMBL3247556 ChEMBL
438 [#7](-[#1])-[#7]=[#6]-[#6;!H0,$([#6]-[#6])]=[#6](-[#6])-!@[$([#7]),$([#8]-[#1])] NC(=S)N/N=C1/C=C(Nc2ccccc2)C(Nc2ccccc2)=NC1=O CHEMBL3262506 ChEMBL
439 n2(-[#6]:1:[!#1]:[#6]:[#6]:[#6]:[#6]:1)c(cc(c2-[#6]:[#6])-[#1])-[#6;X4] CC(=O)Oc1ccc(-n2c(-c3ccccc3)cc3c2CCc2ccccc2-3)cc1C(=O)O CHEMBL3274938 ChEMBL
440 s1ccc(c1)-[#8]-[#1] O=[N+]([O-])c1cccc(/N=C/c2sc3ccccc3c2O)c1 CHEMBL3213986 ChEMBL
441 [#6]-,:1(=,:[#6](-,:[#6](=[#8])-,:[#7]-,:[#6](=,:[#7]-,:1)-,:[!#6&!#1])-[#6]#[#7])-[#6] CCOC1=CC=C(C=C1)C2=C(C(=O)N3CCSC3=N2)C#N CID627043 pubchem
442 [#6]-1(-[#6](=[#8])-[#7]-[#6](=[#8])-[#7]-[#6]-1=[#8])=[#7] O=C1NC(=O)N(c2ccccc2)C(=O)/C1=N\Nc1ccc(Br)cc1 CHEMBL3199641 ChEMBL
443 [#6](-[#1])(-[#1])-[#7]([#6]:[#6])~[#6][#6]=,:[#6]-[#6]~[#6][#7] C/C=C1/CN(C)[C@H]2Cc3c([nH]c4ccccc34)[C@H](c3cc4c(cc3OC)c3c5n4C[C@H]4C[C@@H](CC)[C@@H](NCC3)[C@@]5(C(=O)OC)C4)C[C@H]1[C@]2(CO)C(=O)OC CHEMBL3286757 ChEMBL
444 c:2:c:1:c:c:c:c-,:3:c:1:c(:c:c:2)-,:[#7]-,:[#6]=,:[#7]-,:3 C1=CC2=C3C(=C1)NC(=NC3=CC=C2)N CID112416 pubchem
445 c:2:c:1:c:c:c:c-3:c:1:c(:c:c:2)-[#7](-[#6;X4]-[#7]-3-[#1])-[#1] c1cc2c3c(cccc3c1)NC(c1cnc[nH]1)N2 CHEMBL2271744 ChEMBL
446 [#6]-[#6](=[#8])-[#6](-[#1])=[#6](-[#7](-[#1])-[#6])-[#6](=[#8])-[#8]-[#6] CC(=O)/C=C1\Nc2ccccc2OC1=O CHEMBL3196253 ChEMBL
447 [#16]=[#6]-1-[#6]=,:[#6]-[!#6&!#1]-[#6]=,:[#6]-1 O=S=C1c2ccccc2S(=O)(=O)c2ccccc21 ZINC00339253 ZINC
448 [#6](-[#6]#[#7])(-[#6]#[#7])-[#6](-[$([#6]#[#7]),$([#6]=[#7])])-[#6]#[#7] CCOC1=C2[C@H](c3ccccc3)N(S(=O)(=O)c3ccc(C)cc3)[C@H](C(C)C)[C@H]2C(C#N)(C#N)C(C#N)(C#N)C1 CHEMBL2357719 ChEMBL
449 c:1:2:c(:c(:c(:c(:c:1:c(:c(:c(:c:2-[#1])-[#8]-[#1])-[#6](=[#8])-[#7](-[#1])-[#7]=[#6])-[#1])-[#1])-[#1])-[#1])-[#1] CC1=C/C(=N\NC(=O)c2cc3ccccc3cc2O)c2c(O)cccc2C1=O CHEMBL3287482 ChEMBL
450 [#8]=[#6]-c2c1nc(-[#6](-[#1])-[#1])cc(-[#8]-[#1])n1nc2 N#Cc1ccc(Cc2cc(O)n3ncc(C(=O)Nc4c[nH]c5ncccc45)c3n2)cc1 CHEMBL2387468 ChEMBL
451 n:1:c(:n(:c(:c:1-c:2:c:c:c:c:c:2)-c:3:c:c:c:c:c:3)-[#1])-[#6]:[!#1] O=C(O)c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc(-c6ccc(C(=O)O)cc6)[nH]c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)cc1 CHEMBL3115909 ChEMBL
452 [#6](-[#6]#[#7])(-[#6]#[#7])=[#6]-c:1:c:c:c:c:c:1 CC(=C(C#N)C#N)c1ccc(OCC(=O)O)c(Cl)c1Cl CHEMBL3275787 ChEMBL
453 c:1(:c:c:c:c:c:1-[#7](-[#1])-[#7]=[#6])-[#6](=[#8])-[#8]-[#1] O=C(O)c1ccccc1N/N=C/C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1 CHEMBL3197935 ChEMBL
454 [#7+]([#6]:[#6])=,:[#6]-[#6](-[#1])=[#6]-[#7](-[#6;X4])-[#6] CC[N+]1=C(/C=C/N(C)C)c2cccc3cccc1c23 CHEMBL2094379 ChEMBL
455 [#7](-[#1])(-[#1])-[#6]-1=[#6](-[#6]#[#7])-[#6](-[#1])(-[#6]:[#6])-[#6](=[#6](-[#7](-[#1])-[#1])-[#16]-1)-[#6]#[#7] Cc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)o1 CHEMBL1581638 ChEMBL
456 [#7]~[#6]:1:[#7]:[#7]:[#6](:[$([#7]),$([#6]-[#1]),$([#6]-[#7]-[#1])]:[$([#7]),$([#6]-[#7])]:1)-[$([#7]-[#1]),$([#8]-[#6](-[#1])-[#1])] Nc1nc(N)c2nnc([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)n2n1 CHEMBL3144056 ChEMBL
457 [#6]-[#6]=[#6](-[F,Cl,Br,I])-[#6](=[#8])-[#6] O=C1C(Cl)=CC(=NBr)C=C1Cl CHEMBL3276934 ChEMBL
458 [#6](-[#6]#[#7])(-[#6]#[#7])=[#7]-[#7](-[#1])-c:1:c:c:c:c:c:1 N#CC(C#N)=NNc1ccccc1Cl CHEMBL2287693 ChEMBL
459 [#6]-,:1(=,:[#6](-!@[#6](=[#8])-[#7]-[#6](-[#1])-[#1])-,:[#16]-,:[#6](-,:[#7]-,:1-,:[$([#6](-[#1])(-[#1])-[#6](-[#1])=[#6](-[#1])-[#1]),$([#6]:[#6])])=[#16])-,:[$([#7]-[#6](=[#8])-[#6]:[#6]),$([#7](-[#1])-[#1])] C=CCN1C(=C(SC1=S)C(=O)NCC2CCCO2)N CID658832 pubchem
460 [#16]-1-[#6](=[#8])-[#7]-[#6](=[#8])-[#6]-1=[#6](-[#1])-[$([#6]-[#35]),$([#6]:[#6](-[#1]):[#6](-[F,Cl,Br,I]):[#6]:[#6]-[F,Cl,Br,I]),$([#6]:[#6](-[#1]):[#6](-[#1]):[#6]-[#16]-[#6](-[#1])-[#1]),$([#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]:[#6]-[#8]-[#6](-[#1])-[#1]),$([#6]:1:[#6](-[#6](-[#1])-[#1]):[#7](-[#6](-[#1])-[#1]):[#6](-[#6](-[#1])-[#1]):[#6]:1)] CSc1ccc(/C=C2\SC(=O)N(C(C(=O)C3CC3)c3ccccc3F)C2=O)cc1 CHEMBL3120388 ChEMBL
461 [#8]-,:1-,:[#6](-,:[#16]-,:c:2:c-,:1:c:c:c(:c:2)-,:[$([#7]),$([#8])])=[$([#8]),$([#16])] CC1=C2C(=C(C(=C1Br)O)Br)SC(=O)O2 CID689491 pubchem
462 [#7](-[#6](-[#1])-[#1])(-[#6](-[#1])-[#1])-c:1:c(:c(:c(:o:1)-[#6]=[#7]-[#7](-[#1])-[#6]=[!#6&!#1])-[#1])-[#1] CN(C)c1ccc(/C=N/NC(=O)C(O)(c2ccccc2)c2ccccc2)o1 CHEMBL3210583 ChEMBL
463 c:1(:c:c:c:c:c:1)-[#6](-[#1])=!@[#6]-3-[#6](=[#8])-c:2:c:c:c:c:c:2-[#16]-3 CCCCOc1ccc(/C=C2/Sc3ccccc3C2=O)cc1 CHEMBL1537637 ChEMBL
464 [#6]-1(-[#6](~[!#6&!#1]~[#6]-[!#6&!#1]-[#6]-1=[!#6&!#1])~[!#6&!#1])=[#6;!R]-[#1] O=C1NC(=O)C(=Cc2ccc(Sc3nc4ccccc4[nH]3)o2)C(=O)N1 CHEMBL3287092 ChEMBL
465 c:1:c:c(:c(:c:c:1)-[#6]=[#7]-[#7])-[#8]-[#1] CCN1CCN(C(=S)N/N=C/c2ccccc2O)CC1 CHEMBL3286731 ChEMBL
466 [#6](-[#1])(-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c:c(:c(:[c;!H0,$(c-[#6](-[#1])-[#1]),$(c-[#8]-[#6](-[#1])(-[#1])-[#6](-[#1])-[#1])](:c:1))-[#7])-[#1] Nc1ccc(N2CCN(c3ccc4nc(-c5ccc6nc(-c7ccc(O)cc7)[nH]c6c5)[nH]c4c3)CC2)cc1 CHEMBL3290069 ChEMBL
467 [n;!H0,$(n-[#6;!H0;!H1])]:1(c(c(c:2:c:1:c:c:c:c:2-[#1])-[#6;X4]-[#1])-[$([#6](-[#1])-[#1]),$([#6]=,:[!#6&!#1]),$([#6](-[#1])-[#7]),$([#6](-[#1])(-[#6](-[#1])-[#1])-[#6](-[#1])(-[#1])-[#7](-[#1])-[#6](-[#1])-[#1])]) Cn1c2c(c3ccccc31)CC(O)CNC2=O CHEMBL3291236 ChEMBL
468 [!#6&!#1]=[#6]-1-[#6]=,:[#6]-[#6](=[!#6&!#1])-[#6]=,:[#6]-1 O=C(O)c1cc(O)c2c(c1)C(=O)c1cc(O)c(O)c(O)c1C2=O CHEMBL3289790 ChEMBL
469 [#7;!R]=[#7] Cn1c(=O)c2cccc(Cl)c2c(=O)n1CCCN=[N+]=[N-] CHEMBL3290860 ChEMBL
470 [#6]-[#6](=[!#6&!#1;!R])-[#6](=[!#6&!#1;!R])-[$([#6]),$([#16](=[#8])=[#8])] Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@@H](O)[C@]2(C)O CHEMBL3287734 ChEMBL
471 [#7]-[#6;X4]-c:1:c:c:c:c:c:1-[#8]-[#1] CN(C)c1ccc(C(Nc2nc3c(Cl)cccc3s2)c2c(O)ccc3ccccc23)cc1 CHEMBL3289923 ChEMBL
472 c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6]=[#6] CN(C)c1ccc(/C=C/C(=O)C2CCc3ccccc3C2=O)cc1 CHEMBL3289943 ChEMBL
473 c:1:c:c(:c:c:c:1-[#8]-[#6;X4])-[#7;$([#7!H0]-[#6;X4]),$([#7](-[#6;X4])-[#6;X4])] S=C(N1CC(N(CC1)c2ccc(cc2)OC)C)Nc3c(cccc3)C(=O)OC WEHI-0023997 wehi
474 [#7]-1-[#6](=[#16])-[#16]-[#6](=[#6])-[#6]-1=[#8] O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C1/SC(=S)N(NC(=O)c2cccnc2)C1=O CHEMBL3288597 ChEMBL
475 c:1(:c:c:c(:c:c:1)-[#6]=[#7]-[#7])-[#8]-[#1] O=C(N/N=C/c1ccc(O)cc1O)c1cc(-c2ccc(Cl)cc2)n[nH]1 CHEMBL3287091 ChEMBL
476 [#6]-1(=[#6])-[#6]=[#7]-[!#6&!#1]-[#6]-1=[#8] C=CCn1c(=O)/c(=C2/Sc3ccccc3N2CC)s/c1=C1/C(=O)NN=C1C CHEMBL3207742 ChEMBL
477 c:1:c:c(:c:c:c:1-[#7](-[#6;X4])-[#6;X4])-[#6;X4]-[$([#8]-[#1]),$([#6]=[#6]-[#1]),$([#7]-[#6;X4])] CC1C(=O)CC(c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)C1c1ccc(N(C)C)cc1 CHEMBL3291145 ChEMBL
478 [#8]=[#6]-2-[#6](=!@[#7]-[#7])-c:1:c:c:c:c:c:1-[#7]-2 CC(=O)N1C(=O)/C(=N\n2cnc3c(c(-c4ccc(Br)cc4)cn3-c3ccc(S(N)(=O)=O)cc3)c2=N)c2ccccc21 CHEMBL3298840 ChEMBL
479 [#6](-[#1])-[#7](-[#6](-[#1])-[#1])-c:1:c(:c(:c(:[c;!H0,$(c-[#6](-[#1])-[#1])](:c:1-[#1]))-[#6&!H0;!H1,$([#6]-[#6;!H0])])-[#1])-[#1] CC1C(=O)CC(c2ccc(Cl)cc2)N(C(=O)CN2CCN(C)CC2)C1c1ccc(N(C)C)cc1 CHEMBL3291145 ChEMBL
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