CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
3,246,296 | COc1ccc2c3c([nH]c2c1)[C@H]1C[C@@H]2[C@@H](C[C@@H](O)[C@H](OC)[C@H]2C(=O)O)CN1CC3 |
3,246,300 | COC(=O)c1c(C)ccc2c(O)c3c(cc12)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@@H](O)[C@H](N(C)C)[C@H]1O |
3,246,309 | COC(=O)[C@@H]1c2cc3c(c(O)c2[C@@H](O)C[C@]1(C)O)C(=O)c1c(O)cc2c(c1C3=O)O[C@H]1O[C@@]2(C)[C@@H](O)[C@H](N(C)C)[C@H]1O |
3,246,324 | O[C@@H](COc1cccc2ccccc12)CN1CCOCC1 |
3,246,349 | CN1C[C@H](C(=O)N[C@@]2(C)O[C@@]3(O)[C@H]4CCCN4C(=O)[C@@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)C[C@@H]21 |
3,246,363 | Cn1c(=S)c2[nH]c(SCCCc3ccccc3)nc2n(C)c1=O |
3,246,393 | O=C(O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](CCCCO)N1 |
3,246,416 | N=C1[C@@H](O)[C@]2(I)c3ccccc3N3C(=N)[C@H](O)[C@@H]4c5ccccc5N1[C@@H]4[C@@H]32 |
3,246,449 | Cc1cccc(C(=O)O)c1C[C@H]1NCC[C@H]2c3ccccc3N[C@@H]12 |
3,246,455 | N[C@@H]1[C@@H]2[C@@H]3C[C@H]4N(CC[C@@]14C(=O)C(=O)O)CC3=CCO[C@@H]2CC(=O)O |
3,246,502 | Cc1ccc(C)c([C@@H]2NC(=O)c3ccccc3N2)c1 |
3,246,535 | N=C(N)S[C@H]1c2ccccc2-c2cc([N+](=O)[O-])ccc21 |
3,246,550 | [O-][n+]1c(CN2CCCCC2)nc2cccc3c2c1-c1ccccc1-3 |
3,246,559 | COc1ccc2c3c(ccc2c1)N[C@H](C(=O)O)CC3 |
3,246,561 | CN1CCN(c2ccc([N+](=O)[O-])c3[nH]o[n+](=O)c23)CC1 |
3,246,573 | CCNC(C)(C)[C@@H](SS)c1ccc(Br)cc1 |
3,246,574 | Cn1c(C[C@@H](O)c2nc3ccccc3n2C)nc2ccccc21 |
3,246,581 | COc1cccc2c1C(=N)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@@H](O)[C@H](C)O1 |
3,246,617 | FC(F)(F)c1cc(NC(=S)N2c3ccccc3-n3cccc3[C@H]2c2cccnc2)cc(C(F)(F)F)c1 |
3,246,618 | O=S(=O)(c1cccc(C(F)(F)F)c1)N1c2ccccc2-n2cccc2[C@H]1c1cccnc1 |
3,246,626 | NCc1nnn(Cc2ccccc2)c1N |
3,246,630 | Cc1ccc2c(c1)N[C@H](c1ccc(C(=O)O)cc1)c1cccn1-2 |
3,246,675 | NC1=C(O)C(=O)[C@H](c2c[nH]c3ccc(OCc4ccccc4)cc23)O1 |
3,246,694 | C[C@@H](CCC(=O)O)C(=O)O |
3,246,702 | CC[C@]1(OC(=O)CN)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 |
3,246,719 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(NC(=O)CN)cccc3nc2-1 |
3,246,797 | COc1ccc(OC(C)C(=O)N2CCN(c3ccccn3)CC2)cc1 |
3,246,799 | COc1ccc(N2C(=O)c3cccc4cccc(c34)C2=O)nn1 |
3,381,553 | C=CCn1c(O)c(/C=N/c2ccc(N(CC)CC)cc2)c(=O)[nH]c1=O |
3,397,945 | C[N+]1=Cc2cc3c(cc2CC1)OCO3 |
3,555,866 | O=c1[nH]c(=O)n(-c2ccc(F)cc2)c(O)c1/C=N/c1ccccc1N1CCCC1 |
3,708,390 | Cc1ccc(-n2c(O)c(/C=N/C3CCCCC3N)c(=O)[nH]c2=O)cc1C |
3,726,413 | C=CCn1c(O)c(/C(C)=N/Cc2cc(OC)cc(OC)c2)c(=O)[nH]c1=O |
3,787,404 | C/C(=N\CCCN1CCOCC1)c1c(O)n(Cc2ccccc2)c(=O)[nH]c1=O |
3,833,960 | CCCCn1c(O)c(/C(C)=N/CCN2CCCCC2)c(=O)[nH]c1=O |
3,864,541 | CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21 |
4,172,142 | CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)Cc1ccccc1-2 |
4,243,406 | Nc1cccc(/N=C/c2c(O)n(Cc3ccc(F)cc3)c(=O)[nH]c2=O)c1 |
4,323,243 | C=CCn1c(O)c(/C=N/CCN(C)C)c(=O)[nH]c1=O |
4,336,830 | CC(=O)NNC(=O)N1Cc2ccccc2Oc2ccc(Cl)cc21 |
4,368,074 | CC/C(=N\CCCN(CC)CC)c1c(O)n(C2CCCCC2)c(=O)[nH]c1=O |
4,394,541 | CC(=O)N1CCN(c2ccc(/N=C/c3c(O)n(Cc4ccccc4)c(=O)[nH]c3=O)cc2)CC1 |
4,441,427 | O=c1[nH]c(=O)n(C2CCCCCC2)c(O)c1/C=N/Cc1ccc(F)cc1 |
4,885,253 | Cc1cc(/N=C/c2c(O)n(-c3ccc4c(c3)OCO4)c(=O)c3ccccc23)ccn1 |
4,894,887 | CCN1CCCC1C/N=C/c1c(O)n(-c2ccccc2)c(=O)c2ccccc12 |
5,273,569 | COc1cc2ccc(=O)oc2c(O)c1O |
5,280,378 | COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1 |
5,280,460 | COc1cc2ccc(=O)oc2cc1O |
5,280,567 | Cc1cc(=O)oc2cc(O)ccc12 |
5,280,953 | COc1ccc2c(c1)[nH]c1c(C)nccc12 |
5,281,073 | CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O |
5,281,404 | Cc1nccc2c1[nH]c1ccccc12 |
5,281,406 | COc1cc2cc(Oc3ccc4ccc(=O)oc4c3)c(=O)oc2cc1O |
5,281,416 | O=c1ccc2cc(O)c(O)cc2o1 |
5,281,611 | O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)ccc12 |
5,281,614 | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 |
5,281,707 | O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12 |
5,281,708 | O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12 |
5,284,352 | CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]c(Br)c(c56)CC4N(C)C3)(C(C)C)C(=O)N12 |
5,285,253 | CC(C)N1CC2=C(OC(N)=C(C#N)C2c2cccnc2)/C(=C/c2cccnc2)C1 |
5,287,341 | COc1ccc(C2C(C(C)=O)=C(C)N=c3s/c(=C/c4ccc5c(c4)OCO5)c(=O)n32)cc1 |
5,290,769 | COc1cc2c(cc1OC)/C(=C/C#N)NC(C)(C)C2 |
5,307,522 | CN1CCc2c(sc3c2C(=O)NC(/C=C/c2ccco2)N3)C1 |
5,309,506 | Cc1ccc2c(c1)c(C)c(C)n2CC(O)CN1CCOCC1 |
5,311,191 | CCCN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3 |
5,311,367 | Cc1nc(/N=N/c2cc(S(=O)(=O)[O-])c3cc([N+](=O)[O-])cc(S(=O)(=O)[O-])c3c2)c(COP(=O)([O-])[O-])c(C=O)c1O |
5,312,137 | CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2 |
5,312,145 | CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1 |
5,322,280 | Cc1c(O)ccc2c3c(c(=O)oc12)CCCC3 |
5,322,315 | O=c1oc2cc(O)ccc2c2c1CCCC2 |
5,348,533 | CCc1cc2c3c(c(=O)oc2cc1O)CCCC3 |
5,351,036 | CCOC(=O)CCc1c(C)c2ccc(O)cc2oc1=O |
5,351,951 | Cc1cc2nc3[nH]c4c(Cl)cc(Cl)cc4c3nc2cc1C |
5,351,954 | Cc1cc2cc3c(=O)[nH]c(=O)[nH]c3nc2cc1C |
5,353,636 | O=C1OCCN1/N=C\c1ccc([N+](=O)[O-])o1 |
5,353,685 | COc1cc(/C=C(\C#N)C(=O)c2ccc(O)c(O)c2)cc(I)c1O |
5,353,830 | O=C1CN(/N=C\c2ccc([N+](=O)[O-])o2)C(=O)N1 |
5,358,907 | CN1Cc2c(N)cccc2C(c2ccccc2)C1.O=C(O)/C=C\C(=O)O |
5,360,356 | O=c1cc(-c2ccccc2)c2ccc(O)c(CN3CCCCC3)c2o1 |
5,361,807 | Cc1oc2c(CN3CCOCC3)c(O)ccc2c(=O)c1-c1ccccc1 |
5,372,720 | O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1 |
5,377,877 | CCN1/C(=C/C(=O)c2ccco2)Sc2ccccc21 |
5,381,219 | O=c1oc2c(CN3CCOCC3)c(O)ccc2c2c1CCCC2 |
5,381,321 | CCOC(=O)Cc1c(C)c2c(O)cc(O)cc2oc1=O |
5,383,615 | FC(F)(F)c1cccc(-c2nc3nc(Cl)c(Cl)nc3[nH]2)c1 |
5,384,392 | Cc1cc(=O)oc2cc(O)c(CN(C)CC(=O)O)cc12 |
5,388,983 | CC[C@]1(O)C[C@@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3[C@@](O)(C(=O)OC)[C@H](OC(C)=O)[C@]5(CC)C=CCN6CC[C@]43[C@@H]65)C2)C1 |
5,389,017 | CCN1CC2=C(OC(N)=C(C#N)C2c2ccccc2)/C(=C\c2ccccc2)C1 |
5,389,037 | CCc1cc2c(=O)c(-c3cscn3)coc2cc1O |
5,389,045 | CN(C)c1ccc(/C=[N+](\[O-])C2SC(=S)N(C)C2(C)C)cc1 |
5,389,108 | CCOC(=O)/C(C#N)=C1\Nc2ccccc2N=C1N(CC(C)C)CC(C)C |
5,389,207 | Cc1cc(=O)oc2c(CN3CCC(C)CC3)c(O)c(Cl)cc12 |
5,389,254 | Cc1oc2cc(O)ccc2c(=O)c1-c1cnn(-c2ccccc2)c1 |
5,389,259 | COc1ncnc2c1N[C@@](C)(O)c1c(F)c(F)c(F)c(F)c1S2 |
5,389,286 | N#CC(C(=O)NC1CC1)c1nc2ccccc2nc1N1CCN(C/C=C/c2ccccc2)CC1 |
5,389,288 | O=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCC2 |
5,389,292 | O=c1oc2c(CN3CCOCC3)c(O)c(Cl)cc2c2c1CCCC2 |
5,389,312 | CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccccc2)CC1 |
5,389,316 | CCN1CCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)S(=O)(=O)c2ccc(C)cc2)CC1 |
5,389,352 | COc1cccc(/C(O)=C2/C(=O)C(=O)N(CCN(C)C)C2c2ccccn2)c1 |
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