CID int64 199 136M | smiles stringlengths 8 226 |
|---|---|
6,603,368 | CC(NCCO)C(=O)C12CC3CC(CC(C3)C1)C2 |
6,603,402 | CCCOc1ccc(N)cc1N |
6,603,407 | COc1ccc(-c2cn3cc(Cl)ccc3n2)cc1OC |
6,603,408 | CC1(C)CC(=O)C2=C(C1)Nc1ccccc1N=C2 |
6,603,430 | COc1ccc(CCNc2ncnc3c2oc2ccccc23)cc1OC |
6,603,439 | O=C(Cc1ccccc1)OC(COCc1ccccc1)CN1CCOCC1 |
6,603,489 | O=C(CN1CCCC1)NCC1(c2ccccc2)CCOCC1 |
6,603,516 | OC(COc1ccc2c(c1)OCO2)CN1CCc2ccccc2C1 |
6,603,523 | O=C(/N=c1/nc2ccccn2s1)c1ccccc1 |
6,603,538 | FC(F)(F)c1ccc(N2CCOCC2)c(NC2=NCCCCC2)c1 |
6,603,547 | C1CCCN(CCCCN2CCCCCC2)CC1 |
6,603,548 | CCn1cc(C(=O)NCCCN(C)C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 |
6,603,549 | O=C(Nc1ncccc1Cl)c1cccc(F)c1 |
6,603,552 | CC1(C)Cc2c(sc3c2C2=NCCN2C=N3)CO1 |
6,603,616 | O=c1c2[nH]c3ccc(F)cc3c2ncn1C1CCCCC1 |
6,603,617 | CC1(C)Cc2c(sc3c2C2=NCCN2C=N3)CS1 |
6,603,627 | CC1(C)NC(=O)N(CC(O)Cn2nnc3ccccc32)C1=O |
6,603,642 | Cc1nn(CCC(=O)O)c2nc(-c3cccnc3)cc(C(F)(F)F)c12 |
6,603,657 | CCN1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)c2C(=O)OC)C1 |
6,603,721 | C[C@]12CC[C@H](O)C[C@@H]1CC[C@H]1[C@H]2CC[C@]2(C)C(=O)CC[C@@H]12 |
6,603,740 | O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCCC1 |
6,603,743 | N[C@@H](CO)C(=O)NNCc1ccc(O)c(O)c1O |
6,603,744 | C[C@H]1CCC/C=C\[C@H]2C[C@@H](O)C[C@]2(O)C/C=C\C(=O)O1 |
6,603,748 | N#CSc1ccc2oc(C3=NCCN3)cc2c1 |
6,603,761 | Cn1c(=O)c2c(nc(/C=C\c3cccc(Cl)c3)n2C)n(C)c1=O |
6,603,775 | C/C=C\C[C@H](C)[C@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C |
6,603,783 | N[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@@H]12)c1ccccc1 |
6,603,786 | CNc1ccc2oc(C[C@@H]3O[C@@]4(CC[C@H]3C)O[C@@H]([C@@H](C)C(=O)c3ccc[nH]3)[C@@H](C)C[C@H]4C)nc2c1C(=O)O |
6,603,796 | N[C@@H]1CCc2cc(O)c(O)cc2C1 |
6,603,797 | CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 |
6,603,798 | CCCN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 |
6,603,810 | CC[C@H](C)[C@@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O |
6,603,811 | Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)(O)OC[C@@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)[C@H]2O)[C@H](O)[C@@H]1O |
6,603,820 | Oc1cc2c(cc1O)[C@H]1c3ccccc3CN[C@@H]1CC2 |
6,603,831 | CN1CC[C@]2(C)c3cc(O)ccc3N(C)[C@@H]12 |
6,603,834 | CC(C)[C@@]1(NC(=O)[C@@H]2C=C3c4cccc5[nH]cc(c45)C[C@@H]3N(C)C2)O[C@]2(O)[C@H]3CCCN3C(=O)[C@H](Cc3ccccc3)N2C1=O |
6,603,845 | CNC(=O)Oc1ccc2c(c1)[C@@]1(C)CCN(C)[C@@H]1N2C |
6,603,851 | Oc1ccc([C@@H]2CNCCc3c2cc(O)c(O)c3Cl)cc1 |
6,603,875 | CC(C)N[C@@H](C)Cc1ccc(I)cc1 |
6,603,886 | O=C(/C=C\c1ccc(O)cc1)c1ccc(O)cc1O |
6,603,890 | CC[C@H](C)[C@@H]1O[C@]2(CC[C@@H]1C)C[C@H]1C[C@H](C/C=C(/C)[C@@H](O[C@H]3C[C@H](OC)[C@H](O[C@H]4C[C@H](OC)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)/C=C\C=C3CO[C@@H]4[C@@H](O)C(C)=C[C@H](C(=O)O1)[C@@]34O)O2 |
6,603,895 | CC(C)n1cc2c3c(cccc31)[C@@H]1C[C@H](C(=O)O[C@@H](C)[C@H](C)O)CN(C)[C@H]1C2 |
6,603,903 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN[C@@H](C)C3)c(F)c21 |
6,603,904 | COc1cc2nc(N3CCN(C(=O)OCc4ccccc4)[C@H](C(=O)NC(C)(C)C)C3)nc(N)c2cc1OC |
6,603,908 | Cc1ccccc1N1C(=O)c2cc(S(=O)ON)c(Cl)cc2N[C@H]1C |
6,603,909 | CC[C@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@@H]2N(C)C1 |
6,603,910 | CN1C[C@@H](CS(=O)(=O)N(C)C)C[C@H]2c3cccc4c3c(cn4C)C[C@@H]21 |
6,603,914 | Cc1ccccc1CNc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@H](O)[C@@H]1O |
6,603,921 | CC[C@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 |
6,603,922 | Cc1nnc2cc(-c3ccc(C(F)(F)F)cc3)cnn12 |
6,603,934 | CN1CC[C@@]2(CCN3CCc4c(oc5ccccc45)[C@@H]3C2)N(C)C1=O |
6,603,943 | Oc1ccc2c3c1O[C@@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@]1(O)[C@@H]2Cc3ccc(O)c4c3[C@@]1(CCN2CC1CC1)[C@H]5O4 |
6,603,959 | CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C |
6,603,962 | Oc1cc(O)cc(/C=C\c2ccc(O)c(O)c2)c1 |
6,603,964 | C=C1C(=O)O[C@@H]2[C@@H]1CC/C(C)=C\CC[C@@]1(C)O[C@H]21 |
6,603,972 | COc1cc2nc(N3CC=[N+](C(=O)c4ccco4)CC3)nc(N)c2cc1OC |
6,603,977 | O=c1ccc2c(OCCCCc3ccccc3)c3ccoc3cc2o1 |
6,603,979 | CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12 |
6,604,023 | CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1 |
6,604,029 | N#CC(C#N)=C/C(N)=C(/C#N)c1cc(O)c(O)c(O)c1 |
6,604,039 | Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CN1CCN(c3cc(N4CCCC4)nc(N4CCCC4)n3)CC1)O2 |
6,604,060 | 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)C[C@H]4N(C)C3)(C(C)C)C(=O)N12 |
6,604,066 | Cn1cc(C(F)(F)F)nc1-c1ccc(OC[C@@H](O)CNCCOc2ccc(O)c(C(N)=O)c2)cc1 |
6,604,097 | CN(C)CCO[C@](C)(c1ccccc1)c1ccccn1.O=C(O)CCC(=O)O |
6,604,101 | COc1cc2nc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc(N)c2cc1OC |
6,604,122 | NC(CO)(CO)CO.O=C(c1ccccc1)c1ccc2n1CC[C@H]2C(=O)O |
6,604,159 | CCCN1C[C@@H](CSC)C[C@H]2c3cccc4[nH]cc(c34)C[C@@H]21 |
6,604,180 | COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CCN3C[C@@H]2C[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)[C@H]1OC |
6,604,182 | CC(=O)S[C@H]1CC2=CC(=O)CC[C@@]2(C)[C@H]2CC[C@@]3(C)[C@H](CC[C@]34CCC(=O)O4)[C@@H]12 |
6,604,204 | C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]21C |
6,604,205 | C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=C(CCC(=O)C4)[C@H]3CC[C@]21C |
6,604,207 | CC[C@H]1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1 |
6,604,217 | O=[N+]([O-])O[C@H]1CO[C@H]2[C@H]1OC[C@@H]2O[N+](=O)[O-] |
6,604,225 | COc1cc(OC)c2c(c1Cl)O[C@@]1(C2=O)[C@H](C)CC(=O)C[C@@H]1OC |
6,604,230 | CCCC[C@H](CC)CN1CN(C[C@@H](CC)CCCC)CC(C)(N)C1 |
6,604,246 | C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@]4(C)[C@H]3CC[C@]21C |
6,604,259 | CC(C)C[C@H]1C(=O)N2CCC[C@@H]2[C@@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c56)C[C@@H]4N(C)C3)(C(C)C)C(=O)N12 |
6,604,264 | O=c1ccc2cc(O[C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c(O)cc2o1 |
6,604,268 | O=C(Nc1ccccc1)OC[C@H](CN1CCCCC1)OC(=O)Nc1ccccc1 |
6,604,277 | CN1C[C@H](CO)C=C2c3cccc4[nH]cc(c34)C[C@@H]21 |
6,604,296 | CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2O)C(=O)O[C@@H](C)[C@H]1OC(=O)CC(C)C |
6,604,308 | O[C@@H]1[C@@H]2c3cc4c(cc3CN3CCC(=C[C@@H]1O)[C@H]23)OCO4 |
6,604,319 | C=C1[C@@H]2C[C@@]3([C@H]1O)[C@H]1C[C@@H]4[C@@]5(C)CC[C@H](O)[C@]4([C@H]1N(CC)C5)[C@H]3C[C@H]2O |
6,604,337 | CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C[C@@H]1C(=O)c2ccccc2C(=O)[C@@H]1C |
6,604,346 | CC(=O)O[C@H]1C[C@H]2CC[C@@H]3[C@@H](CC[C@]4(C)[C@H](OC(C)=O)[C@H]([N+]5(C)CCCCC5)C[C@@H]34)[C@]2(C)C[C@H]1[N+]1(C)CCCCC1 |
6,604,352 | Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N[C@H]1C |
6,604,356 | CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@@H]2N(C)C1 |
6,604,366 | C/C=C1\C[N@@+]2(C)CC[C@@]34C(=C(C=O)[C@H]1C[C@H]32)Nc1ccccc14 |
6,604,373 | COc1cccc2c1C(=O)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 |
6,604,382 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@](O)(C(=O)CO)C[C@H]3O[C@@H]1C[C@H](N)[C@H](O)[C@H](C)O1 |
6,604,402 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O[C@H]1OC(=O)c2ccccc21 |
6,604,406 | CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)c3ccc(O)cc3)[C@@H]2SC1 |
6,604,416 | CCN[C@@H]1C[C@H](N)[C@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@@H](O)[C@H]1O[C@H]1OC[C@@](C)(O)[C@@H](NC)[C@@H]1O |
6,604,442 | COc1cc2nc(N(C)CCCNC(=O)[C@@H]3CCCO3)nc(N)c2cc1OC |
6,604,446 | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCC[C@@H]21 |
6,604,458 | CC1(C)O[C@@H]2C[C@H]3[C@H]4C[C@H](F)C5=CC(=O)C=C[C@@]5(C)[C@@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 |
6,604,463 | CO[C@@]12C[C@@H](COC(=O)c3cncc(Br)c3)CN(C)[C@H]1Cc1cn(C)c3cccc2c13 |
6,604,468 | COc1ccc2c3c([nH]c2c1)[C@@H]1C[C@@H]2[C@@H](C[C@H](O)[C@H](OC)[C@H]2C(=O)O)CN1CC3 |
6,604,477 | CN1Cc2c(ccc3c2OCO3)[C@@H]2[C@@H](O)Cc3cc4c(cc3[C@@H]21)OCO4 |
6,604,502 | CCN(CC)CCC[C@H](C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12 |
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