CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
5,739,590 | COc1ccc(N2CCN(/C(=N\S(=O)(=O)c3ccccc3)Nc3nc(C)cc(C)n3)CC2)cc1 |
5,739,885 | Cc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O |
5,739,922 | COC(=O)c1ccc(N/C(C)=C/C(=O)c2ccc(C)o2)cc1 |
5,739,939 | CCc1c(C)c2cc(Cl)c(O)c(CN(C)C)c2oc1=O |
5,740,001 | CCc1c(C)c2cc(Cl)c(O)c(CN(CC)CC)c2oc1=O |
5,742,469 | CN1/C(=C\C(=O)COC(=O)CN2C(=O)C3CC=CCC3C2=O)C(C)(C)c2ccccc21 |
5,742,528 | CCOC(=O)C1CCCN(CC(=O)/C=C2/N(C)c3ccccc3C2(C)C)C1 |
5,742,529 | CN1/C(=C\C(=O)COC(=O)C2COc3ccccc3O2)C(C)(C)c2ccccc21 |
5,742,545 | CC1CN(S(=O)(=O)c2cccc(C(=O)OCc3cc(=O)oc4cc(O)ccc34)c2)CC(C)O1 |
5,748,487 | CC(C)(CO)[C@H](O)C(=O)NCCCO |
5,748,605 | COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1OC |
5,761,858 | C/C=C/CSc1nc2c(c(=O)[nH]c(=O)n2C)n1C(C)C |
5,769,217 | C/C(=C\c1ccco1)C1C(C#N)=C(N)OC2=C1C(=O)CC(C)(C)C2 |
5,771,347 | O=C1CC(/C=C/c2ccco2)=Nc2ccccc2N1 |
5,771,352 | COCCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C\c2ccc(OC)cc2)CC1 |
5,771,387 | CCOCCCNC(=O)C1CCN(S(=O)(=O)c2c(C)noc2/C=C\c2ccc(OC)cc2)CC1 |
5,771,392 | CCn1nc(C)c(/C=C2\CCCC3=C2OC(N)=C(C#N)C3c2c(C)nn(CC)c2C)c1C |
5,771,425 | N#CC1=C(N)OC2=C(CCC/C2=C/c2ccoc2)C1c1ccoc1 |
5,771,434 | Cc1noc(/C=C/c2ccco2)c1S(=O)(=O)N1CCC(C(=O)N2c3ccccc3CC2C)CC1 |
5,771,529 | O=C(O)/C=C\c1cccc([Sb](=O)(O)O)c1 |
5,771,548 | N=C(N)c1ccc(/C=C\c2ccc(C(=N)N)cc2)cc1 |
5,771,605 | CN(N=O)c1ccc(/C=C\c2ccnc3ccccc23)cc1 |
5,771,608 | Cc1ccc([C@@]2(C)CC/C(=N/N=C3\CC[C@](C)(c4ccc(C)c(C)c4)c4cc(C)c(C)cc43)c3cc(C)c(C)cc32)cc1C |
5,771,622 | O=C(O)/C=C\C=C/c1ccc2c(c1)OCO2 |
5,771,623 | CO[C@@H]1/C=C\O[C@]2(C)Oc3c(C)c(O)c4c(O)c(cc(O)c4c3C2=O)NC(=O)/C(C)=C\C=C/[C@H](C)[C@@H](O)[C@H](C)[C@H](O)[C@H](C)[C@H](OC(C)=O)[C@@H]1C |
5,795,962 | Cc1ccc(/C=c2\sc3nc(-c4ccco4)nn3c2=O)o1 |
5,800,609 | Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1 |
5,848,270 | N#C/C(C(N)=O)=c1/ccc2c(c1)N1C3=C(CCCC3)CC3CCCCC31N=2 |
5,854,182 | CC(Cc1ccccc1)[n+]1cc(/N=C(\N)[O-])on1 |
5,899,558 | C/C(CCc1c[nH]c2ccccc12)=N\O |
6,005,448 | Cn1c(C(C#N)/C(=N\S(=O)(=O)c2cccs2)c2ccccc2)nc2ccccc21 |
6,036,939 | CCN(C)c1ccc(/C=N\n2nnnc2N)cc1 |
6,085,217 | CCCCc1c(C)c2ccc(OC)c(/C(C)=N\O)c2oc1=O |
6,093,161 | O=C(Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])cc(C(=O)Nc2ccc(S(=O)(=O)[O-])cc2S(=O)(=O)[O-])c1 |
6,093,246 | COc1ccc2c(c1O)-c1cccc3c1[C@H](C2)N(C)CC3 |
6,105,572 | O=c1cc(-c2ccccc2)[nH]c2nc(Cl)ccc12 |
6,321,253 | CCN(CC)C(=O)N[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 |
6,328,079 | CN(C)CC[C@H](c1ccc(Br)cc1)c1ccccn1 |
6,362,174 | c1ccc(/N=C2\N=C(Nc3ccccn3)c3ccccc32)nc1 |
6,367,300 | CC[C@@](O)(C(=O)[O-])c1cc2n(c(=O)c1CO)Cc1cc3ccccc3nc1-2 |
6,367,303 | C[C@@H]1c2ccccc2Cn2cc3c(c21)C(=O)c1cccc(OP(=O)(O)O[CH-]c2ccccc2)c1C3=O |
6,367,304 | C[C@H](Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)[O-] |
6,400,925 | COc1ccc(NS(=O)(=O)c2ccc(NC(=O)C(C)(C(F)(F)F)C(F)(F)F)cc2)nn1 |
6,400,926 | OCCCN1c2ccccc2Nc2nnc(-c3ccccc3)cc21 |
6,419,892 | O=C([O-])c1ccccc1-c1c2cc(Br)c(=O)cc-2oc2c([Hg])c([O-])c(Br)cc12 |
6,419,900 | COc1cc2cc3c4cc(OC)c(OC)cc4cc[n+]3c(C)c2cc1OC |
6,419,938 | Cc1[nH]ccc2c1[nH]c1cc(=O)ccc12 |
6,449,251 | COc1cc2c(cc1OC)/C(=C/C(=O)N1CCOCC1)NC(C)(C)C2 |
6,463,628 | CC(=O)c1c(C)c2c(n1CCN(C)C)CCCC2 |
6,509,749 | CCOC(=O)/C=c1\s/c(=C\c2ccc3c(c2)OCCO3)c(=O)n1CC(=O)NCC1CCCO1 |
6,510,957 | COc1cccc(/C=c2\sc3nc(-c4cccs4)nn3c2=O)c1OC |
6,510,959 | COc1ccccc1/C=c1\sc2nc(-c3ccco3)nn2c1=O |
6,541,429 | Cc1ncc([N+](=O)[O-])n1C[C@H](O)CCl |
6,546,955 | CC[C@@]12CCCN3CCc4c(n(c5ccccc45)[C@](O)(C(=O)OC)C1)[C@H]32 |
6,564,523 | CC(C)c1ccc2c(c1)CC[C@@H]1[C@@](C)(CN)CCC[C@@]21C |
6,602,531 | COc1cc(CNC2CCCC2)cc(OC)c1OC |
6,602,549 | COc1ccc2nc(C)c(C(=O)OCCN(C)C)cc2c1 |
6,602,559 | CCOC(=O)CNc1c(-c2ccc(O)cc2)nc2ccc(Cl)cn12 |
6,602,565 | c1coc(CNc2nc(N3CCCCC3)nc3ccccc23)c1 |
6,602,566 | CN1CCN(c2nc(N3CCN(CCO)CC3)nc3ccccc23)CC1 |
6,602,572 | CC(=O)c1sc(Nc2ccccn2)nc1C |
6,602,583 | CCc1cc2c(NCCN3CCCCC3)ncnc2s1 |
6,602,610 | COC(=O)c1c(C(=O)OC)n(CCCN)c2ccc(C)cc12 |
6,602,615 | Cc1ccc(C)c(N2C(=O)CN=C2Nc2ccccc2Cl)c1 |
6,602,627 | COCCn1nnnc1C(c1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 |
6,602,634 | Oc1ccc(CN2CCCCC2)nc1-c1ccccc1 |
6,602,706 | N=c1n(Cc2ccc(Cl)cc2)c2ccccc2n1CC(O)c1ccco1 |
6,602,732 | CN1Cc2sc(N)c(C#N)c2CC1(C)C |
6,602,743 | CN1C(=O)c2c(sc3c2CC(C)(C)SC3)N2CCN=C12 |
6,602,757 | CCN(CC)CCOc1cc2c(nn1)Oc1ccccc1N2C |
6,602,767 | c1ccc(N2CCN(c3nc(NCc4ccco4)c4ccccc4n3)CC2)cc1 |
6,602,776 | CCn1c(=N)n(CC(O)COc2cccc(C)c2)c2ccccc21 |
6,602,785 | COC1Cc2ccccc2N(C(=O)N2CCN(CCO)CC2)c2ccccc21 |
6,602,786 | CN1CCC(OC(=O)COc2ccc(C(C)(C)C)cc2)CC1 |
6,602,787 | Cc1ccc2c(c1)nc(NCCO)n2C |
6,602,799 | CCc1nc(N(CC)CC)c2oc3ccccc3c2n1 |
6,602,800 | CCNc1nc(CC)nc2c1oc1ccccc12 |
6,602,809 | COc1ncnc2c1N=C1CC(C)(C)CC(N)=C1S2 |
6,602,824 | CC(=O)c1ccc(Nc2nc(C)nc3c2oc2ccccc23)cc1 |
6,602,826 | CCc1nc(Nc2ccc3nccnc3c2)c2oc3ccccc3c2n1 |
6,602,834 | O=C(CCN1CCN(c2ccccc2F)CC1)c1ccc(Br)cc1 |
6,602,874 | Cc1cc(=O)oc2cc(OCC(O)CN3CCN(c4ccccc4)CC3)ccc12 |
6,602,915 | COc1ccc(OCCOCC(O)CN2CCOCC2)cc1 |
6,602,956 | CCn1c(CSc2nnc(-c3cccnc3)n2-c2ccccc2C)nc2cc(C(=O)O)ccc21 |
6,602,980 | CCOc1cc(-c2nc3c(C)cccn3c2NCC2CCCO2)ccc1O.CNC |
6,602,984 | COc1ccc(-c2cn3cc(C)ccc3n2)cc1OC |
6,602,999 | CCOC(=O)C1Cc2c([nH]c3ccccc23)CN1 |
6,603,037 | CSC1=Nc2sc3c(c2C2=NCCN12)CC(C)(C)OC3 |
6,603,038 | CCN(CC)CCCC1(CN)OCCc2ccccc21 |
6,603,059 | Cn1cc(C(=O)NCN2CCCCC2)c2ccccc21 |
6,603,139 | Cc1ccc(-c2nc(CN(C)C)cc(CN(C)C)c2O)cc1 |
6,603,173 | COC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2 |
6,603,206 | Nc1nonc1C(=O)NCCNCc1cc(Br)ccc1OCc1ccc(F)cc1 |
6,603,208 | Cc1c(-n2cc(C(=O)c3ccccc3O)cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C |
6,603,213 | Cc1cc(C)n(CCO)c(=O)n1 |
6,603,223 | COc1ccccc1Nc1ncnc2c1oc1ccccc12 |
6,603,244 | CCN(CC)Cc1c(O)ccc2c(C)c(CC(=O)OC)c(=O)oc12 |
6,603,268 | c1ccc(-n2nnnc2SCc2cn3cccnc3n2)cc1 |
6,603,337 | CC(C)(C)Sc1ccc(N)nc1 |
6,603,361 | CCOc1c(C)cc(-c2ncccc2O)cc1C |
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