CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
54,312,257 | O=C1CCCCCCCCCCCCCCCCCCCCCCCCCCCCC1 |
164,157,139 | COc1ccccc1C1N=C(CC2CCCC2)C2=C(O1)[C@H](C)CC(F)C2 |
141,222,825 | CCCCC1(OCCC)CO1 |
39,921,781 | O=C(COc1cccc2c1CCC[C@@H]2O)Nc1ccccc1OC(F)F |
4,773,885 | Fc1cccc(Cl)c1Cn1ccc(-n2cnnn2)n1 |
158,825,181 | c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(-c6cc(-c7ccc(-c8nccc9ccccc89)cc7)nc(-c7ccc(-c8ccccc8)cc7)n6)cc5)cc4)cc(-c4ccc(-c5nccc6ccccc56)cc4)n3)cc2)cc1.c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cc(-c6ccc(-c7nccc8ccccc78)cc6)nc(-c6ccccc6)n5)cc4)cc3)cc(-c3ccc(-c4nccc5ccccc45)cc3)n2)cc1.c1ccc2c(-c3ccc(-c4cc(-c5ccc(-c6ccc(-c7cc(-c8ccc(-c9nccc%10... |
136,031,992 | COc1ccc(Cl)cc1NS(=O)(=O)c1c(C)[nH]c(C)c1-c1nc(C)no1 |
162,265,626 | CC1=CC2=CC=CC2=C1.CC1=CC=C2C=CC=C12.CC1=CC=CN2CC=CC12.CC1=CCc2ccccc21.CC1=Cc2ccccc2C1.CC1C=Cc2ccccc21.Cc1cc2ccccn2c1.Cc1ccc2c(c1)C=CC2.Cc1ccc2c(c1)CC=C2.Cc1ccc2ccccc2c1.Cc1ccc2ccccn12.Cc1ccc2cccn2c1.Cc1cccc2c1C=CC2.Cc1cccc2c1CC=C2.Cc1cccc2ccccc12.Cc1cccc2cccn12.Cc1ccn2cccc2c1.Cc1ccn2ccccc12 |
25,959,338 | CC[C@H](C)c1ccc(NC(=O)CCN2C(=O)NC3(CCCC3)C2=O)cc1 |
144,790,801 | CC.CCc1ccc(C(=O)N/N=C(\C)c2ccc(OC)cc2C)s1 |
155,204,879 | C=CCC(F)CC1CC1CCNCCCCC1=CC=C(CCCC)[C@H](C)N1 |
139,953,791 | O=C(Nc1ccc(NC(=O)OCCCCBr)cc1)OCCCCBr |
97,848,364 | O=C([C@@H](c1ccccc1)N1CCn2ccnc2C1)N1CCOCC1 |
143,399,120 | C1=CC(N(c2ccc(-n3c4ccc(C5=C(c6ccccc6)CCC=C5)cc4c4cc(-c5ccccc5-c5ccccc5)ccc43)cc2)c2ccc(-c3c4c(c(-c5ccccc5-c5ccccc5)c5ccccc35)=CCCC=4)c3ccccc23)=CCC1 |
44,459,551 | CCN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2cccc(Cl)c2)N2C1=N[C@@H]1CCC[C@@H]12 |
161,467,604 | Cc1ccccc1-c1ccc2c(c1)c1cc(-c3ccccc3C)ccc1n2-c1cccc2c1C(=O)N(c1ccc(-c3ccccc3)cc1)C2=O.Cc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cccc2c1C(=O)N(c1ccc(-c3ccccc3)cc1)C2=O.Cc1ccccc1-c1ccc2c3ccc(-c4ccccc4C)cc3n(-c3cccc4c3C(=O)N(c3ccc(-c5ccccc5)cc3)C4=O)c2c1 |
90,656,798 | N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccc(-c2cncc(Cl)c2)cc1 |
169,275,524 | COc1cc(NS(C)(=O)=O)ccc1-n1nc(NCCN2C3CCC2COC3)c2cnc(-c3cnn4cccnc34)cc21 |
169,609,552 | c1ccc2cc(-c3ccc4nc(-c5ccc6c(c5)CCC6)ncc4c3)ncc2c1 |
552,051 | COC(=O)CC(C)CCCC(C)(C)OC |
53,560,469 | Cc1csc(-c2cccc(NC(=O)COCC(F)(F)F)c2)n1 |
12,254,285 | COCCCc1ccccc1N |
97,948,028 | COc1ccc(NC(=O)N[C@@H](Oc2ccccc2O[C@H](NC(=O)Nc2ccc(OC)cc2)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)cc1 |
143,031,214 | C=C(/C=C\C=C/C)C(=O)Oc1cc2c(cc1Cl)CCN(C)CC2.c1ccccc1 |
97,321,013 | C[C@@H](OC1CCCCCC1)C(=O)N(C)Cc1ncnn1C |
124,849,181 | Cc1cc(NC(=O)N2CC[C@@H](C(F)(F)F)C2(C)C)ccc1Oc1cccnc1 |
142,332,076 | O=c1nc(NC2CCc3cc(F)cc(F)c32)n(Cc2cc(F)c(F)c(F)c2)cc1F |
54,387,901 | O=[N+]([O-])OCCc1ccsc1 |
87,263,867 | CCCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)NNCc1ccc2c(c1)OCO2 |
69,345,342 | CC(=O)OC1=CC2=C(CCC2)C2CCC3CCOCC3C12 |
125,711,409 | CCNS(=O)(=O)c1cc(C(=O)Nc2cc(Cl)ccc2Oc2ccccc2)ccc1OCC |
59,497,279 | Cn1ccc2cc(Br)cc(C[N+](C)(C)C)c21 |
58,779,755 | CS(=O)(=O)NCCNc1nc(Nc2cc(S(=O)(=O)O)ccc2SOOO)nc(N(CCO)CCO)n1 |
135,257,057 | COc1cc(OC)c(CSCO[C@H]2C(n3cc(C#CCN)c(N)nc3=O)CO[C@@H]2COP(=O)(O)O[P+](=O)O)c(OC)c1 |
67,342,201 | CC(C)(C)OC(=O)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1NC(=O)c1ccccc1 |
67,806,591 | CCCCCC1CCC(C2CCC(COc3ccc(F)cc3F)CC2)CC1 |
58,215,653 | Cn1c(-c2cncc(CC[C@@H]3CCN(C(=O)OC(C)(C)C)C3)c2)c(C#N)c2ccc(Cl)cc21 |
130,303,970 | c1ccc(N(c2ccccc2)c2ccc3sc4c5cc(N(c6ccccc6)c6ccccc6)ccc5sc4c3c2)cc1 |
58,718,273 | COCNc1cc(N)c(OC)cc1/N=N/c1cc(S(=O)(=O)O)c2cc(SOOO)cc(C)c2c1 |
144,146,059 | CCCSNc1ccc(F)c(NC(=O)c2csc3c(NC4CCCC4)ncnc23)c1F |
2,375,252 | O=C(OCc1ccc2c(c1)OCO2)c1ccccc1Br |
89,079,550 | CCC1CC(C)CC12COC(=O)C2 |
139,752,125 | CC1(C)C2CCC1(CS(=O)(=O)OS(c1cccc(OC3CCCCO3)c1)(c1cccc(OC3CCCCO3)c1)c1cccc(OC3CCCCO3)c1)C(=O)C2 |
167,102,432 | CC1OC(CO[P+](=O)O)C2OC(C)(C)OC12 |
141,594,496 | CC1(C)[C@H]2Cc3c(O)cccc3[C@]1(C)CCN2CCOCc1ccccc1 |
99,885,211 | Cc1c(CC(=O)N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4 |
49,814,383 | COc1ccc(CN2c3ccccc3C(OS(=O)(=O)c3ccc(C)cc3)=CS2(=O)=O)cc1 |
67,486,190 | CCN1CC2=C(C1)C(N)c1cccc(-c3ccc(F)cc3OC)c1N2 |
142,079,093 | C/C=C(/C)NC(C)NCC |
159,030,155 | O=C(NC(Cc1ccccc1)C(=O)Cc1cccc2cnncc12)c1ccccc1 |
97,533,049 | O=C(c1ccc(CN2C(=O)C[C@@H](c3cccc(F)c3)NC2=O)cc1)N1CCCC1 |
71,733,470 | FC(F)(F)c1cc(C2ON=C(c3ccco3)N2Cc2cnccc2-c2ccccc2)cc(C(F)(F)F)c1 |
54,138,363 | C[C@@H](N)c1ccc(C(=O)O)cc1N=[N+]=[N-] |
89,698,430 | C=CC1C=CC=C1.ClC1[CH][CH][CH][CH]1.[Fe] |
132,967,491 | COC1=C[C@@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)C(=CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@]3(O)[C@H](C)O[C@H]3C[C@H]4OCO[C@@]5(C[C@@H](OC)[C@H](O[C@H]6C[C@H](OC)[C@H](O[C@H]7C[C@@H](O)[C@H](O[C@H]8C[C@H](OC)[C@H](O[C@@H]9O[C@H](C)[C@H](O)[C@H](OC)[C@H]9OC(C)=O)[C@@H](C)O8)[C@@H](C)O7)[C@@H](C)O6)[C@@H](C)O5)O[C@@H]4[C@@H](C)O3... |
68,501,079 | O=C(O)Cc1coc(-c2ccc(OCCCl)cc2)n1 |
57,582,176 | COc1cc(Nc2ncccc2-c2nc(Nc3cccc(NS(=O)(=O)c4ccc5c(c4)CCO5)c3)n[nH]2)cc(OC)c1 |
145,695,239 | C=C(C)/C(C)=C\N(C)c1cccnc1 |
59,493,819 | O=C(N[C@H]1CCCCCCCNc2ccccc2NC(=O)C(=O)C(CC2CCC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O)OC1CCOC1 |
166,909,853 | CCOC[C@@]1(O)CC[C@@]2(CC)[C@H](CC[C@H]3[C@@H]4CCC[C@H](C(=O)Nc5cc(C)nn5C)[C@@]4(C)CC[C@@H]32)C1 |
145,049,948 | COC(C)(C)C(C)(C)S.Cc1ccc(C)c(-c2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc2Cc2ccccc2)c1 |
69,860,669 | CC(C)(C)OP(=O)(O)OCCCc1cc(F)c2[nH]cc(C(=O)NCc3ccc(Cl)cc3)c(=O)c2c1 |
20,139,778 | CCOc1ccccc1C1CCC(C)(C)C(/C=C/C(C)=C/C=C/C(C)=C/C(N)=O)=C1C |
145,821,904 | [H]/N=C(\OCC)c1ccc(OCCCCCOc2ccc(C(=O)N(CC)CC)cc2OC)cc1 |
89,951,701 | COc1ccc(C(C)NC(=O)COc2cc(C)c(/C(=N\F)C3CC3)c(C)n2)cc1F |
97,569,641 | O=C(NC[C@H]1CCCC[C@@H]1O)C(=O)Nc1ccccc1Cl |
136,460,527 | COC(C)C=C1CSCc2c1nc(C)[nH]c2=O |
162,755,672 | C=C(CNC(=O)C1CCN(C(=O)OC(C)(C)C)CC1)O/N=C(/c1ccc(CCCCCCCCCC)cc1)C(C)C |
146,839,341 | c1ccc(-c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4cccc5c4oc4ccc6ccc7oc8ccccc8c7c6c45)cc3)cc2)cc1 |
50,748,880 | CCOc1ccc(NCc2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1 |
69,181,335 | O=C(NC1CCCCC1)OB(O)c1ccccc1 |
164,786,027 | Clc1ccc2c(c1)CC1CON=C21 |
92,884,813 | CCn1nc(C)c2ccn(CC(=O)N[C@H](C)c3ccccc3)c(=O)c21 |
136,507,752 | COc1ccc(Cl)cc1NC(=O)N1CCc2c(nc[nH]c2=O)C1 |
161,972,027 | CC(C)(CC1=CC(c2cccc(F)c2)N(c2ccccc2)C1=O)c1cccc(C(F)(F)F)n1.O=C(F)F |
166,453,625 | COC1=Cc2ccc(-c3ccc(OC)c(OC)c3)c3cccc(c23)C1=O |
169,429,514 | C(=Cc1ccc(-n2c3ccccc3c3ccccc32)cc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1.Cc1cc(-c2cc(C)c(-n3c4ccccc4c4ccccc43)c(C)c2)cc(C)c1-n1c2ccccc2c2ccccc21.Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2ccc(-n3c4ccc(C)cc4c4cc(C)ccc43)cc2)cc1.O=C(c1ccc(-n2c3ccccc3c3ccccc32)cc1)c1ccc(-n2c3ccccc3c3ccccc32)cc1.c1ccc2c(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3... |
139,897,410 | [H]/N=C(\NC(=O)OC)c1ccc2cc(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CN(C)CC5)C(C(=O)OCC)C3)sc2c1 |
14,234,351 | CCOC(=O)c1c(SC)n(-c2ccc(F)cc2)c2cc(F)c(F)cc2c1=O |
33,789,091 | C#CCOc1ccc(C(C)=O)cc1F |
974,002 | O=C(c1ccccc1F)c1cn(Cc2ccccc2)c2ccccc12 |
58,889,265 | CCCCOCCCN1C[C@H]2N(C(=O)CN(C)N2C(=O)NCc2ccc(F)cc2)[C@@H](Cc2ccc(O)cc2)C1=O |
144,009,448 | C/N=C(\S)N/N=C(C)\C(C)=N\N=C(/S)Nc1ccc(S(=O)(=O)O)cc1 |
87,122,798 | NC(C=O)c1ccc(Br)cc1 |
139,299,210 | COC[C@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6C[C@H]7C[C@H]7N6C(=O)[C@H](NC(=O)C6CC6)c6ccccc6)[nH]5)cc4)cc3)[nH]2)N(C(=O)C(NC(=O)OC)C(C)C)C1 |
58,863,569 | COc1ccc(C(F)(F)F)cc1NC(=O)c1cccn1C/C=C/c1cccc(OCC(=O)O)c1 |
118,980,383 | N#Cc1cc(-c2ncnc(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)ccc1O[C@H]1CCN(c2ccccn2)C[C@@H]1F |
70,900,980 | CC1=CC(C(F)(F)F)NN1c1nc(Nc2cc(C)cc(C#N)c2)ncc1-c1cncc(C(=O)O)c1 |
156,942,485 | CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCC(C)C |
126,406,300 | O=C(COc1c(Cl)cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)cc1[N+](=O)[O-])Nc1cccc(F)c1 |
164,900,240 | Cc1ccc2c(cnn2COCC[Si](C)(C)C)c1CN1Cc2nc(OC[C@@H]3CCCN3C)nc(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)c2C1 |
95,475,798 | N[C@H](C/C=C\c1ccccc1)C(=O)O |
156,423,864 | CCCCc1ccc(N(c2ccc(CCCC)cc2)c2cc(C)cc(Cl)c2Cl)cc1 |
93,138,868 | CCOC(=O)C1=C(CN2CCOCC2)N(C)C(=O)N[C@H]1c1cccc(OC)c1OC |
71,808,388 | O=C(NCc1nn(C2CCCC2)c2c1CCCC2)c1ccncc1 |
26,876,098 | CCN1CCc2c(sc3c2C(=O)N[C@H](c2ccc(OC(=O)c4ccc(C)cc4)cc2)N3)C1 |
167,674,144 | CC(=O)c1c(C)cc(C)cc1O.CCC(=O)CC(=O)c1c(C)cc(C)cc1O.CCC(=O)Oc1cc(C)cc(C)c1C(C)=O.CCc1cc(=O)c2c(C)cc(O)cc2o1 |
1,277,513 | O=C(NC[C@H]1CCCO1)c1ccc2c(c1)C(=O)N(c1cccc3ccccc13)C2=O |
167,574,995 | C[C@@H]1OCC2(CCN(c3ncc(S)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cc(F)ccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5cc(F)ccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.Fc1ccc2c(Cl)ccnc2c1.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N |
159,186,900 | CC(c1ccc(C2=CCNCC2)c2c1C(N)=NC(N)(c1ccc(F)c(Cl)c1)N2)C1CC1 |
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