id large_stringlengths 1 16 | SMILES large_stringlengths 1 814 |
|---|---|
4948186 | C[C@H]1Cc2ccccc2N1C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CCC3 |
107971981 | CC[C@@](C)(NC(O)=NCc1ccncc1)c1nccs1 |
170401142 | Cc1cc(OC23CCC(NC(=O)c4ccc(N5CCC(N6Cc7cc8c(cc7C6)C(=O)N(C6CCC(O)=NC6=O)C8=O)CC5)cc4)(CC2)CC3)ccc1C#N |
108038360 | c1ccc2nc(S[C@@H]3CCCNC3)cnc2c1 |
166829158 | CNNCCOc1ccc(Oc2c(-c3ccc(F)cc3)sc3cc(OCc4ccccc4)ccc23)cc1 |
75390643 | COC1=C/C(=N\c2c(N)n3n(c2=O)CCCC3)C(NCCO)=C(OC)C1=O |
MCULE-9050542891 | Cc1ccccc1-c1nc(N(Cc2ccccc2)Cc2ccccc2)cc(N(Cc2ccccc2)C(C)C)n1 |
44010849 | COC1=C(Cl)CC2=NC(C)=C(CC(=O)O)C2=C1C(=O)c1csc(SC)c1.COC1=C(Cl)CC2C(=C1)C(CC(=O)O)=C(C)N2C(=O)c1csc(SC(F)F)c1 |
176181593 | C=Cc1nc(C(=C)C)n(/C(=C/C=NC)C(=C)C)c1/C=C\C |
147478069 | O=C(c1ccc2ccccc2n1)N1CC(c2nc(C3CC3)no2)C1 |
45697230 | Cc1ccccc1CC(O)=Nc1nc(CN2C[C@H](C)C[C@H](C)C2)cs1 |
98674315 | COC(=O)C(CCC1CCN(C(=O)OC(C)(C)C)CC1)=NC(=O)OCc1ccccc1 |
76546553 | Cc1c(C(=O)NCc2cccnc2)oc2c1C(=NN=C(O)COc1ccc(Cl)cc1Cl)CCC2 |
127931302 | COCC(Cc1ccccc1)NC1CCOC(c2ccccc2)C1 |
11934557 | CCSc1nnc(N=C(O)[C@@H]2CCCN(C(=O)c3cn(C)nc3OC)C2)s1 |
56482098 | Cc1cc(C)cc(C(CC(C)C)N=C(O)c2cc(OCc3c(F)c(F)cc(F)c3F)ccc2CCC(=O)O)c1 |
96254390 | Cc1ccc(F)cc1CC(=O)c1cccc(C)c1C |
55981880 | O=S(=O)(Nc1ccc(Cl)cc1)c1cc(C(O)=N/N=C2\CC(c3ccccc3)Oc3ccccc32)ccc1Cl |
135675922 | COCCn1c(C)cc(C(=O)CN2CCOC(c3ccccc3F)C2)c1C |
158534015 | CC(C)[C@@H](C(O)=N[C@H]1CCS(=O)(=O)C1)N1C[C@@H](C)O[C@H](C)C1 |
31951026 | CCN(CCCC(=O)N1CCC(OC(C)=O)CC1)C(C)Cc1ccc(OC)cc1 |
76892845 | C#CCCC[C@H](N=C(O)[C@@H](Cc1ccccc1)N=C(O)OCc1ccccc1)C(=O)O |
69490056 | C[C@@H]1CC[C@@]2(OC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@@H](CO)[C@@H](O[C@@H]7O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]7O)[C@H](O)[C@@H]6O)CC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]1[C@@H]2C |
76843250 | CCOC(=O)C[N+]1=c2c(ccc3ccc(-n4c(C)ccc4C)cc23)=NC(=O)C1=O |
189233339 | Cc1c(C(O)=N[C@H](c2cn3ncc(C(N=C(O)CCC(F)(F)F)C4CC4)cc3n2)C2CCC(F)(F)CC2)cnn1CC(F)F |
117902987 | CCN=C(NCCCCn1ccccc1=O)N1CCN(c2ccccc2F)CC1.I |
69393964 | COc1ccc(N([C@@H](C)C(O)=N/N=C/c2ccc(OCC(O)=NCc3ccco3)cc2)S(C)(=O)=O)cc1 |
102482924 | CS(=O)(=O)N(CC(=O)Nc1ccc(N2CCCCC2)cc1)c1ccccc1Cl |
194722783 | OC(=N[C@@H]1C[C@H](C(O)=NC2Cc3ccccc3C2)C[C@H]1O)c1cc[nH]c1 |
144690143 | c1nn(CC2CCCCN2)cc1OC1CCCCC1 |
147158780 | CCOc1cc(CN2CCNCC2c2cccnc2)ccc1OCC(C)C.Cl |
172244893 | CC(=O)N1CCn2c(C3CCOCC3)nc(-c3cccc4cc(-c5ccc(C(=O)NCC(C)(C)CN)nc5)ncc34)c2C1 |
47412554 | CC(C)C(O)=NC[C@@H]1CCCN(Cc2ccc(Cl)cc2Cl)C1 |
136030326 | CCCCc1ccc(-n2nnn(CN(C)CCS(C)(=O)=O)c2=S)cc1 |
156504584 | CC[C@H](N)c1nccc(C2CC2)n1 |
122602358 | Cc1csc(-c2cccc(C(O)=Nc3cc([N+](=O)[O-])ccc3C)c2)n1 |
127638683 | O=C(O)c1csc(S(=O)(=O)N2Cc3ccccc3C3(CC3)C2)c1 |
42403671 | c1cc2c(cc1OCC1CCCO1)CCC1(CCNC1)O2 |
91911642 | CCCC(OCC)c1noc(C2CCCCCN2)n1 |
54515734 | CCCCN(Cc1cccn1C)C(=O)Nc1ccc(C)cc1 |
9452697 | Cc1ccc(CC(O)=Nc2cc(C#N)ccc2OC(C)C)s1 |
62623101 | Cc1cc(S(=O)(=O)N(C)CC(C)O)ccc1C#CCN |
10528154 | Cc1ccc(-c2nc3ccccc3s2)cc1N=C(O)CCc1ccccc1 |
113998807 | Cc1cccc(CN)c1NC(C)(CO)CO |
22144351 | O=C1C(=O)N(CCCn2ccnc2)[C@H](c2ccccc2)[C@@H]1C(=O)c1ccc2c(c1)OCO2 |
119150592 | CCCCCN(CCO)S(=O)(=O)c1cnc[nH]1 |
14414618 | O=C([O-])c1cc([N+](=O)[O-])ccc1N1CCCCC1 |
170090024 | Cc1ncc(-c2ccc3c(c2)c(C(C)O)nn3CC(=O)N2C3C[C@]3(C)C[C@H]2C(O)=N[C@H](C)c2cccc(Cl)c2F)cn1 |
12837467 | COc1ccccc1C(=O)O[C@@H](C(=O)N=c1cc(C)o[nH]1)c1ccccc1 |
144163588 | Cc1ccc(NS(=O)(=O)CCc2ccccc2[N+](=O)[O-])cc1C(=O)N(C)C |
11268802 | COc1ccc(Cl)cc1N=C(O)[C@@H]1CC(c2ccccc2O)=NO1 |
MCULE-6921512620 | OC(=NCCF)c1cc(F)ccc1-c1ccccc1 |
87824392 | O=C(O)CCCCCNCC(O)c1cc(F)ccc1F |
MCULE-3217800468 | CC(=O)c1cncc(-c2ccccc2N=C(O)C2COCC(=O)N2Cc2ccccc2)c1 |
15522758 | CCCOc1ccccc1N1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C(C)=C(C(=O)OCC)[C@]2(C)[C@@H]2C(=O)N(c3ccccc3OCCC)C(=O)[C@@H]12 |
MCULE-1878317148 | CN(Cc1ccncc1)C(=O)c1ccc2cc(-c3ccc(C(C)(C)C)cc3)ccc2c1 |
97958127 | CSc1nc(Cl)c2c(n1)OC(C)(C)CN(C[C@@H]1CCCN1C)C2=O |
120371610 | CNCc1cn(-c2ccccc2C(F)(F)F)cn1 |
33896316 | COC(=O)C(=O)CC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1 |
136965868 | CC(C)C1CN(C)CCN1Cn1nc(-c2ccc(F)cc2)oc1=O |
11639865 | Cc1ccsc1/C=C1\Oc2cc(OC(=O)c3ccccc3)ccc2C1=O |
64029736 | C=CCOC(=O)C1=C(c2ccc(OCC(=O)N3CCOCC3)cc2)C[C@@H]2[C@@H]([C@@H](C)O[Si](C)(C)C)C(=O)N12 |
3472862 | Cc1noc(C)c1S(=O)(=O)N(C)CC(O)=N/N=C1\C[C@H]2CC[C@]1(C)C2(C)C |
180796888 | C[C@]1(Nc2ncnc3c(C(=N)O)cccc23)CNCC[C@@H]1c1ccc(C2CC2)cc1 |
9310150 | Cc1cc(C)c(N=C(O)CNCc2cccc([N+](=O)[O-])c2)c(C)c1 |
13633049 | C[C@@H](c1ccco1)N(C)C(=O)c1ccc(C(=O)NC(C)(C)C)cc1 |
29693842 | CC(C)(C)Oc1nccnc1CN1CCC(C(=O)Cc2cscc2F)CC1 |
4160059 | CSc1cccc(N2C[C@H](c3nc(-c4cccs4)no3)CC2=O)c1 |
159414846 | COc1ccc(C)c2c1COC(c1csc(C3CCN(C(=O)Cc4cc(Cl)ccc4Cl)CC3)n1)OC2 |
174400857 | COC1CCC(=Cc2cc(C3(OC)O[C@H](COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]3OC(C)=O)ccc2Cl)CC1 |
183334012 | [N-]=[N+]=Nc1ccc(Nc2ccccc2)c2ccccc12 |
24153582 | COCCN1C(=O)C(Cc2ccccc2Cl)(C2CCN(C(=O)c3ccc(F)cc3)CC2)N=C1O |
169902078 | Cc1ccc(N(C(=O)[C@H](F)Cl)C(C)(C(O)=NC2CCC(F)(F)CC2)c2cncnc2)c(F)c1 |
MCULE-1123654465 | CC(C)CCOc1ccc(-c2cc(O)ccc2O)cc1 |
MCULE-4836037279 | CN(Cc1ccccc1-c1cc2ccccc2o1)C(=O)c1ccn(C)c(=O)c1 |
93627140 | COCCNC/C(=C\c1ccc(Cl)cc1)C(C)C |
11528099 | C[C@H](Cc1c(F)cccc1F)N=C(O)CNC(O)=NCc1ccc(Cl)cc1 |
128854014 | CCCCCN(CCO)C(=O)c1ccc([N+](=O)[O-])c(Cl)c1 |
128257130 | CCc1nn(C)c(OC)c1CN=C(O)Nc1ccc2ccn(C)c2c1 |
88943648 | CN1CCC(n2c(C3CCCN3)nc3c2NCCC3)CC1 |
179224214 | O=C(CCN1CCCCC1)N1CCCCc2[nH]c(CO)cc21 |
124521431 | CCC(SC)C(=O)N=c1cc(-c2cccnc2)[nH][nH]1 |
MCULE-5398702616 | COc1ccc(-c2ccc(F)cc2C#N)cc1NC(=O)c1cccs1 |
MCULE-2715830481 | COc1ccccc1N=C(O)COc1cccnc1N=C(O)N=c1nc[nH][nH]1 |
160292173 | CC1CC2(CCC2)CN1C(=O)c1ccc(C#N)[nH]1 |
MCULE-3268167329 | Cn1ccc2cc(-c3ccc4oc(C(=O)N5CCC(N(Cc6ccccc6)C(=O)OC(C)(C)C)CC5)cc(=O)c4c3)ccc21 |
MCULE-9972891823 | CCCOC1CCCN(C(=O)Cc2ccc(OC)c(-c3ccc(C(=O)NC)cc3)c2)C1 |
184472318 | CNN(O)C(=O)c1oc(C(=O)OC(C)(C)C)cc1Cc1ccc(F)cc1 |
MCULE-7807999853 | CCCc1ccc(-c2ccc(N=C(O)c3ncc(F)cc3F)nc2C)cc1 |
MCULE-2744324844 | COc1cc(C(O)=Nc2nccc(-c3cccs3)n2)cc(OC)c1OC |
MCULE-2335121262 | CC(C)N1CCC(C(=O)N2CCc3cc(-c4cnn(Cc5ccccc5)c4)ccc3C2)CC1 |
18500987 | Cc1ccc(Nc2nc(N3CCOCC3)c3ccccc3n2)cc1C |
29464735 | OCCOc1ccc(Oc2ccc(F)cc2[C@H]2N=C(O)C[C@@H](C3C=C(Cl)C=CC3)[C@]23C(O)=Nc2cc(F)ccc23)cc1 |
48829418 | C=CC1CCC(C2CCC(CCF)CC2)CC1 |
42490948 | COCCCN=C(O)CNc1ccccc1COC |
195540460 | CC(C)(C)OC(O)=N/C(N)=C/N |
127053587 | O=C(c1cnc(Cc2ccc(F)cc2)s1)N1CCC(O)(c2ccccc2)CC1 |
28824958 | N=C(O)c1ccc(N2C(=O)C(CC(=O)O)=C3CCCCC32)c(Br)c1 |
140958008 | COC(=O)C(N=C(O)Cc1cccc(Cl)c1)C(C)O |
112454124 | Nc1ccc(F)cc1N1CCCS(=O)(=O)CC1 |
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