CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
100,488,653 | CCOc1ccc(C(=O)Nc2cc(C(=O)OC)cc(C(=O)OC)c2)cc1CN(C)S(=O)(=O)c1ccc(Cl)cc1 |
75,390,476 | O=C(c1ccn2ccnc2c1)N(CCO)CCc1ccccc1 |
160,482,333 | C.CC(C)(C)OC(=O)NCCCC[C@H](N)C(N)=O.CC(C)(C)OC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(N)=O |
159,298,596 | CC1CN(C2=NCCCN2)CCN1C(=O)c1cccc(N)c1.CC1CN(c2ncccn2)CCN1C(=O)c1cccc([N+](=O)[O-])c1.O=C(O)C1CN(c2ncccn2)CCN1.O=C(O)c1cccc([N+](=O)[O-])c1.O=C(ON1C(=O)CCC1=O)c1cccc([N+](=O)[O-])c1 |
71,258,209 | C[Si](C)(C)CCOCn1ccc2c1ncc1c(=O)ncn(C3CCCCC3)c12 |
96,359,974 | C/C=C/C[C@@H](C)[C@@H](O)[C@@H](C(=O)C(=O)[C@@H](NCCCC)[C@@H](C)O)N(C)C |
90,063,266 | N/C=N/CS(=O)(=O)NCCO |
68,739,645 | CCCC[Sn](CCCC)(CCCC)c1nnn(CC2CCOCC2)c1-c1ccccc1C |
122,190,237 | CC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c1ccccc1 |
54,534,983 | COC1=NOC(CNC(=O)[C@H](Cc2cccc(O)c2)NC(=O)OCc2ccccc2)C1 |
166,025,654 | c1ccc(-c2cc(-c3cccc4ccccc34)cc(-c3ccnc(-c4ccc(-c5cccc6ccccc56)cn4)c3)n2)nc1 |
169,300,350 | CCCC#CCCOC(OCCC#CCCC)C(C)(C)C |
69,654,889 | CS(=O)(=O)Nc1cc(OC[C@@H](O)CNC2CCN(c3ccc(NS(=O)(=O)c4ccc(CC(=O)O)cc4)cc3)CC2)ccc1O |
71,692,509 | CC(C)CCOC(=O)Cn1c(CO)nc2ccccc21 |
129,550,145 | COc1ccc(CN2CC3(C[C@H](Oc4cccnc4)CS3)C2)cc1 |
165,045,749 | Cc1c(C(=O)OC2CC(C)(C)N(O)C(C)(C)C2)nn(-c2ccccc2)c1-c1ccccc1 |
59,067,295 | [H]/N=C(\N)c1ccc(SCSc2ccc(/C(N)=N/[H])cc2)cc1 |
22,570,437 | CCOC(=O)Nc1nc2ncc(Sc3ccccc3C(=O)O)cc2[nH]1 |
818,474 | OCCN1CNC(=S)N(c2ccccc2)C1 |
164,805,582 | NCCNc1ncnc2c1nc(-c1ccc(Cl)cc1Cl)n2-c1ccc(Cl)cc1Cl |
142,846,329 | O=C(NC1Cc2ccccc2[C@H]2CCC[C@@H](C(=O)O)N2C1=O)[C@@H](S)Cc1ccccc1 |
90,681,530 | COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)C1(C(=O)NC(C)(C)C)CCN(Cc2ccccc2)CC1 |
89,755,580 | C/C(=C\CCCO)C(=O)Oc1ccccc1O |
381,152 | CC1=CC(=O)C(=C(C)C)CC1 |
98,382,667 | COc1ccc(OC)c(C(=O)[C@H]2[C@@H](C(=O)c3ccc(C)cc3)N3c4ccc(C)cc4C(C)=C[C@@H]3[C@@]23C(=O)Nc2ccccc23)c1 |
141,293,526 | CC(=O)c1c(C)c(C)c(C)c2c(C)cccc12 |
166,560,692 | COc1cc2nc3c(c(N[C@H]4CCCN(C)C4)c2cc1OC)CCC3 |
142,392,062 | CS(=O)(=O)c1ccc(C(=O)Nc2cccc(-c3ccc(C(N)=O)cc3)c2)c(Cl)c1 |
122,706,103 | COC1=C(N[C@@H](CO)C(=O)O)C[C@](O)(CO)C/C1=N\CC(=O)O |
90,436,542 | COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(O)(c1nc2ncc(C#N)cc2[nH]1)C(F)(F)F |
57,501,366 | Cc1ccc(S(=O)(=O)c2ccccc2)cc1S(=O)(=O)NC1CCN(C(=O)c2cccc(C#N)c2)CC1 |
144,998,674 | CC(CCCO)C(=O)c1ccc2c(c1)/C(=C/c1ncc(-c3ccc4c(c3)OCO4)cn1)CC21CC1 |
98,342,260 | CCCCOc1cccc([C@H]2/C(=C(\O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nccs2)c1 |
96,409,074 | CCC[C@@H](C)N1CC2(CCN(C(=O)c3sc(OC)nc3C)CC2)OC1=O |
118,004,538 | CC#Cc1cccc2cc([C@H](C)NC(=O)c3c(N)nn4cccnc34)c(-c3ccccc3)nc12 |
40,769,817 | Cc1c(Cl)cccc1NC(=O)[C@H](C)Oc1ccc([N+](=O)[O-])cc1 |
135,903,228 | Cc1sc2c(c1C)C(N)=NS(=O)(=O)N2 |
159,988,555 | CCC(=O)Cc1ccc(-n2nc3c(c2CN(C)C)c(=O)n(-c2cccc(OC)c2F)c(=O)n3Cc2c(F)cccc2F)cc1.CCCC(=O)Cc1ccc(-n2nc3c(c2CN(C)C)c(=O)n(-c2cccc(OC)c2F)c(=O)n3Cc2c(F)cccc2F)cc1.COC(=O)Cc1ccc(-n2nc3c(c2CN(C)C)c(=O)n(-c2cccc(OC)c2F)c(=O)n3Cc2c(F)cccc2F)cc1.COCC(=O)Cc1ccc(-n2nc3c(c2CN(C)C)c(=O)n(-c2cccc(OC)c2F)c(=O)n3Cc2c(F)cccc2F)cc1.COc1cc... |
161,100,904 | C.C=CCCc1ccc(-c2ccc(-c3ccc(C)cc3)c(F)c2)cc1.C=CCCc1ccc(-c2ccc(-c3ccc(C)cc3)c(F)c2)cc1.CCCc1ccc(-c2ccc(-c3ccc(C)cc3)c(F)c2)cc1.CCCc1ccc(-c2ccc(-c3ccc(C)cc3)c(F)c2)cc1.CCc1ccc(-c2ccc(-c3ccc(C)cc3)c(F)c2)cc1.CCc1ccc(-c2ccc(-c3ccc(C)cc3)c(F)c2)cc1.CCc1ccc(-c2ccc(-c3ccc(C)cc3)c(F)c2)cc1 |
87,769,217 | CCN(CCCOc1cc2ncnc(Nc3ncc(CC(=O)Nc4cccc(F)c4)s3)c2cc1OC)CCOP(=O)(OC(C)(C)C)OC(C)(C)C |
160,593,690 | C=C(OCC)N1C[C@@H](CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1.COC(=O)[C@@H]1CCC[C@@H]1CCc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1 |
54,141,371 | CN(C)CCCCOc1ccccc1C=Cc1ccc([N+](=O)[O-])cc1 |
66,715,438 | CN(C(=O)O)C1CCC(Nc2c(C(=O)C3CC3)cnc3ccc(-c4cc(Cl)c(O)c(Cl)c4)cc23)CC1 |
126,212,941 | CCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(Br)c(Cl)c3)C2=O)cc(Cl)c1O |
86,231,050 | Cc1cnccc1-c1ccc(S(=O)(=O)Cl)cc1 |
132,007,374 | CC(=O)N(C[C@@H](O)COc1ccc(S(=O)(=O)c2cc(Cl)c(OC[C@@H](O)CCl)c(Cl)c2)cc1)C(C)=O |
170,929,838 | c1ccc(N(c2ccc(-c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc2)c2cc3c4ccccc4oc3c3c2sc2ccccc23)cc1 |
2,818,136 | COc1ccc2c(c1)CCC/C2=N\c1ccccc1C(F)(F)F |
135,930,101 | Cc1[nH]nc2c1[C@H](c1cccc(Oc3ccccc3)c1)C1=C(COC1=O)N2 |
118,131,330 | CC(Br)c1oc(=O)c2ccccc2c1-c1ccc(CN2CCCCC2)s1 |
3,037,410 | CN(C)C/C(Br)=C(\Br)C(C)(C)O |
1,740,342 | CCOc1ccc(C(=O)N2c3ccc(C(C)(C)C)cc3-c3c(ssc3=S)C2(C)C)cc1 |
73,416,162 | COc1cc(Br)c(C[N+]2(CCOCC[C@@H]3CC[C@H]4C[C@H]3C4(C)C)CCOCC2)cc1OC |
93,490,423 | Cc1cc(C)cc(NC(=O)[C@@H]2CCCN(Cc3ccc(Cl)cc3Cl)C2)c1 |
144,562,790 | CC(NC(=O)C1CCCN1)C(=O)C(=O)NC1CC1.CCC.CCC.[H][H] |
129,430,305 | CCN1CCC[C@H]1[C@H]1CCCN1C(=O)Cc1ccc(OC)cc1 |
59,683,693 | N#C[C@@]1(c2ccc(Cl)c(Cl)c2)CC1CO |
170,741,359 | COC(=O)C1CC(C)(c2cnn(C(C)C)c2)c2c1cnc1cc(F)nn21 |
142,897,976 | COC(=O)C(C)c1ccc2oc(-c3cccc([N+](=O)[O-])c3)nc2c1 |
87,137,209 | CCCCn1c(-c2ccccc2)nc(Br)c1C[N+](C)(c1ccc2c(c1)OCO2)c1ccc2c(c1)OCO2 |
58,594,276 | CC[C@@H](C)[C@H](N)C(=O)N1CCCC1C#N |
156,529,477 | CCCO[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CCC3C(=O)O[C@@H](c4ccoc4)C[C@]3(C)C2C1=O |
169,817,817 | C=C/C=C\c1ccc2ccc(-c3ccc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)nc2c1C |
140,338,534 | COc1ccc(Oc2ccc(NC(=O)N(C)OC)cc2)c(OC)c1 |
159,680,565 | CC1(C)c2ccccc2-c2c(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3)cccc21.c1ccc(-c2cc(-c3cccc(-c4ccc(-c5cccc6c5-c5ccccc5C65c6ccccc6-c6ccccc65)cc4)c3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)c4)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc(-c5cccc6c5... |
140,172,098 | CCCn1cc(C(=O)Nc2cnn(-c3c(F)cc(F)cc3F)c2C(F)(F)F)c(C(F)F)n1 |
53,607,229 | Cc1c(C(=O)N(C)Cc2ccco2)nnn1-c1cccc2c1CCN(S(C)(=O)=O)C2 |
87,410,504 | CCC(OCC(O)COC(C)=O)[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C |
88,347,661 | CC(N)(C(=O)OCc1ccc(/C=N/N)cc1)C(=O)c1ccccc1N |
170,718,778 | C=C1NCC2(CCC2)C1CC.CC |
156,274,811 | Cc1cnc(Cl)nc1-c1cnc2ccc(-c3ccccc3)cn12 |
143,439,800 | C=C/C=C(\C=C/C)c1cc(Nc2ccc(SNCC)cc2)n2ncc(Br)c2n1.CC |
69,283,237 | CC1CCC(C)N1CCCOc1ccc2[nH]c(C(=O)N3CCC(F)(F)CC3)cc2c1 |
118,659,460 | COC(CO)CC#Cc1ccc(-c2ccc(CCC(C)(C(=O)NO)S(C)(=O)=O)cc2)cc1 |
146,400,842 | Cc1nc(N2CCC(C)(C)C2)ccc1Cn1cc(C(=O)NC2CCc3c2n[nH]c3C)cn1 |
169,918,544 | CC(C)N1CCCC(O)(C#Cc2cc(N3CCOC[C@H]3C)nc3c2cnn3-c2ccn[nH]2)C1 |
139,306,564 | c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5nc(-c6cccc7c6C6(c8ccccc8Oc8ccccc86)c6ccccc6-7)c6ccccc6n5)cc4)ccc32)cc1 |
123,565,647 | CCCCCCCC1CCC(C2CCC(OCCC[SiH](Cl)Cl)CC2)CC1 |
2,495,662 | COC(=O)c1ccc(O[C@H](C)C(=O)Nc2ccc(Cl)cc2)cc1 |
162,155,712 | C=CCOC(=O)Nc1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1I.CC(=O)Nc1c(I)cc(I)c(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)c1I.CC(=O)Oc1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)ccc1I.CC(=O)Oc1cc(I)ccc1C(=O)OC(CS(=O)(=O)O)C(F)(F)F.CN(C(=O)OC(C)(C)C)c1ccc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)cc1I.COc1cc(C(=O)OC(CS(=O)(=O)O)C(F)(F)F)ccc1I.O=C(Nc1ccc(C(=O)OC(CS(... |
1,317,653 | Cc1ccc(C(=O)Nc2ccc3c4c(cccc24)CC3)cc1C |
67,730,165 | FC(F)(F)c1nnc2c3ccccc3coc1-2 |
170,174,608 | Cc1cccc(-c2nc(N)c(F)c(-c3cn(Cc4cccc(C5(O)CCC5)n4)nn3)n2)c1C |
168,921,650 | CCCn1nccc1-c1nc(N2CCOCC2C)c2nc(-c3ccncc3)n(CC)c2n1 |
153,624,810 | Cc1cc(NC(=O)c2ccc(NSCCO)cc2N2CCC3(CC2)CC3)nc(OC2CCC2)n1 |
53,053,097 | CCN(CCN(C)C)c1ccc(C(=O)O)cc1NC(=O)c1cccc(Cl)c1 |
165,381,210 | CC[C@]1(C)OC(=O)c2cccnc21 |
155,526,860 | CNC(=O)/C(C#N)=C/[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)c1cc(C)on1 |
141,328,244 | O=S(=O)(N[C@@H]1CCCc2[nH]ncc21)c1ccc(Oc2ccccc2Cl)cc1Cl |
25,551,521 | NC(=O)C1CCN(C(=O)c2ccc3c(c2)CCCC3)CC1 |
168,948,593 | C#CC[C@@H]1C[C@@H](Oc2cc(O[C@@H](C)[C@@H](C)C[C@@H](F)CNC(=O)OC(C)(C)C)nc(-c3noc(C(C)(C)c4c(C)cccc4F)n3)n2)CCN1C(=O)OCc1ccccc1 |
141,415,249 | COc1ccccc1C(=O)OCN(C(=O)C(N)Cc1c(C)cc(C(N)=O)cc1C)C(C)c1ncc(-c2ccccc2)[nH]1 |
88,787,445 | C/C(=C\C=O)c1ccccc1-c1ccccc1 |
129,254,357 | CC(C)(C)c1cncc(Cl)c1C=O |
164,797,648 | c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)oc4cccc(-c6ccc(-c7ccccc7)cc6)c45)nc(-c4ccc(-c5ccccc5)c5ccccc45)n3)cc2)cc1 |
139,672,484 | Cc1cc2c(cc1Nc1ccccc1)C1(OC(=O)c3ccccc31)c1ccc(N3CC(C(C)C)CC3C)cc1O2 |
165,114,769 | C=CC(=O)N1CC(N2CCCC(c3ccc4c(c3)Nc3nccc(N5CCOCC5)c3CO4)C2)C1 |
67,402,356 | O=S(=O)(c1cccc(C(F)(F)F)c1)C1CCCC1 |
58,700,528 | CC(=O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@H](CCc2ccccc2)OC2CCCCO2)[C@H](OC2CCCCO2)C[C@@H]1OC1CCCCO1 |
139,869,392 | C/C=C/CCC1CCC2CC(c3ccc(-c4ccc(OC/C=C/C)cc4F)cc3)CCC2C1 |
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