CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
125,087,803 | Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2cc(C)cc(C)c2)cc1 |
67,732,799 | CCOC(=O)C1(C(=O)O)CN(C2CC2)c2nc3cc(N4C[C@@H](N)[C@@H]4C)c(F)cc3cc2C1=O |
58,919,555 | COc1ccccc1-n1c(C(C)N2CCN(C(=O)CSc3ccccc3)CC2)nc2ccccc2c1=O |
15,158,283 | CCCCCCCCCCCC1=NCCN1CCCCO |
155,071,523 | Nc1ccncc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C(F)[C@H](O)C(F)F)c2=O)n1 |
59,698,223 | C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NC(=O)CNc3cccnc3)cc2)cc1)C(=O)NO |
157,420,672 | c1ccc(-c2ccccc2-c2ccc3c4c2cccc4c2c4c(cc5c(-c6ccccc6-c6ccccc6)c6c7ccc(-c8ccccc8)c8c(-c9ccccc9)ccc(c87)c6c3c52)c2cccc3cccc4c32)cc1.c1ccc(-c2ccccc2-c2ccc3c4c2cccc4c2c4c(cc5c(-c6ccccc6-c6ccccc6)c6c7ccc(-c8ccccc8)c8cccc(c87)c6c3c52)c2cccc3cccc4c32)cc1.c1ccc(-c2ccccc2-c2ccc3c4c2cccc4c2c4c(cc5c(-c6ccccc6-c6ccccc6)c6c7cccc8ccc... |
158,798,510 | c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cccc(-c5cccc6c5oc5ccccc56)c4)cc(N(c4ccc5ccccc5c4)c4ccc5ccccc5c4)c3)cc2)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3cc(-c4cccc(-c5cccc6c5sc5ccccc56)c4)cc(N(c4ccccc4)c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)c3)cc2)cc1.c1ccc(N(c2ccccc2)c2cc(-c3ccc(-c4ccc(-c5cccc6c5sc5ccccc56)cc4)cc3)cc(N(c3... |
161,773,052 | CC(C)(C)OC(=O)NCCCc1ccc(N)cc1.CC(C)(C)OC(=O)NCCCc1ccc(Nc2ncc3nnn(-c4ccc(OCCCC(=O)O)cc4)c3n2)cc1.O=C(O)CCCOc1ccc(-n2nnc3cnc(Cl)nc32)cc1 |
7,635,986 | COc1ccc(S(=O)(=O)Nc2ccc(C)c(N3CCCC3=O)c2)cc1 |
167,487,401 | C=CC/C(C(N)=O)=C(\N/C(=N/C1CCOCC1)C(=C)CC)Nc1cc(CCNC(=O)[C@H](C)/C(=C\C)C(=O)C#CCC(C)C(=C)C)cc(OC)c1 |
69,101,945 | COCCCN1CCOc2ccc(CO[C@H]3CN(C(=O)OC(C)OC(=O)C(C)C)C[C@@H](OC[C@H](O)COC)[C@@H]3c3ccc(COC[C@@H](C)COC)cc3)cc21 |
95,213,479 | Cc1nc2c(C)cccc2cc1C(=O)NC[C@@H]1CCCN(C)C1 |
163,376,566 | C#CC1CN([C@H]2CCN(C(=O)OC(C)(C)C)C[C@H]2O)C1 |
7,040,076 | COc1ccc(Oc2c(C)oc3cc(OC(=O)[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)cc(O)c3c2=O)cc1 |
67,699,917 | C=C1C[C@H]2[C@@H]3CCC4CCCC[C@]4(C)[C@H]3CC[C@]2(C)[C@@]1(O)CC |
164,879,943 | CC(C)NC(=O)C1(c2cc(N)nn2C(C)(C)C)CCCCC1 |
124,547,850 | CNC[C@@H]1CCc2sccc21 |
57,770,098 | CC(C)S(=O)(=O)N1CCN(c2cnn(-c3cccc(F)c3)c(=O)c2OC2Cc3ccccc3C2=O)CC1 |
67,887,409 | CC1OCCC1c1cnnn1N1C=NC2c3ccccc3-n3c(cnc3Cl)N21 |
98,419,169 | CCCCOc1ccc(C(=O)N[C@H](C(=O)Nc2nnc(-c3ccc(Br)cc3)s2)[C@H](C)CC)cc1 |
73,056,580 | CCN(CC)c1ncc(-c2cnn(C)c2)c2nc(N3CCC(CO)CC3)ncc12 |
125,163,743 | OCCCN(Cc1ccncc1)c1cc([C@@H]2CCOC2)ncn1 |
140,755,115 | C#C/N=N/N=[Pt] |
129,851,853 | CCCCCCCCC(CC)(N(C)C)S(=O)(=O)O |
49,964,560 | COC(=O)c1ccc(-c2nc3cnccn3c2Nc2cccc(C(=O)OC)c2)cc1 |
156,955,341 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC |
8,067,665 | O=C(Nc1ccccc1-c1ccccc1)[C@@H]1[C@H](C(=O)O)[C@@H]2CC[C@H]1O2 |
146,599,814 | CC(C)(C)OC(=O)NCCC[C@H](NC(=O)OC(C)(C)C)C(=O)S |
167,255,469 | C=C/N=C/N1CCC(N)=C(/C2=N/c3c(cccc3CC)/C=C/C(C)(CC)c3[nH]ccc3C2=C)C1 |
67,744,134 | CCCCC(C)C(=O)O.OC1CCCCC1 |
92,875,104 | O=S(=O)(c1cccs1)N1CCC[C@@H](c2nc(-c3ccccc3)no2)C1 |
89,388,046 | [H]/N=C(\N)c1cccc(N(C)[C@H](C(=O)Oc2ccc(/C(=N/[H])N3CCCC3)cc2OC)[C@@H](C)CC)c1 |
8,258,847 | Cc1ccc([C@@H](NC(=O)Cc2n[nH]c(=O)c3ccccc23)c2ccccc2)cc1 |
131,782,395 | CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)CC)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C |
92,607,510 | CN(CCc1ccccc1)CC(=O)N1CCC[C@H](c2cc(=O)n3c(n2)CCCCC3)C1 |
58,340,888 | CCOC(C)C(=O)NC(C)NC(=O)C(C)N1C(=O)C=CC1=O |
137,070,963 | CCOc1cc(COc2ccc(Br)cc2/C=C2/S/C(=N\c3ccccc3)NC2=O)ccc1OCc1ccccc1 |
125,675,828 | Cc1ccc(NC(=O)CCC(=O)OCC(=O)Nc2ccc(Cl)c(Cl)c2)c(C)c1 |
165,023,440 | C.Cc1ccc(CC(=O)N2CCC(N3C(=O)Cc4ccccc43)CC2)cc1 |
137,525,331 | O=S(=O)(c1ccc2[nH]c3c(c2c1)CCCCC3)N1CCC(c2ccncc2)CC1 |
22,179,179 | CC1(C)C(=O)C(C(=O)c2ccc(OC(F)F)c3ncccc23)C(=O)C(C)(C)C1=O |
157,250,232 | c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)cc4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4ccc(-c5cccc6c5c5ccccc5n6-c5ccccc5)cc4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cccc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4)ccc32)cc1.c1ccc(-n2c3ccccc3c3ccc... |
97,347,192 | COCC[C@H](NC(=O)c1cc2c(C)cc(C)cc2[nH]1)c1ccco1 |
20,249,478 | Nc1nc(/C(=N\OCCOc2ccccc2)C(=O)O)ns1 |
131,990,558 | CCOC(=O)C(C)CCNC |
51,043,788 | CN(CCCNC(=O)c1nc2ccccc2s1)C(=O)c1ccccn1 |
68,239,344 | CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N3CCOC3=O)c(-c3cccc(-c4nc5ncccc5o4)c3)cc12 |
129,398,995 | Cc1nc(CC(=O)N(Cc2ccccn2)[C@H]2CCCNCC2)cs1 |
144,525,538 | Cc1ccc2nc(N3CC[S+]([O-])c4ccccc4C3)cc(N[C@@H](C)CO)c2c1 |
135,357,906 | NC(=O)c1oc2ccc(-c3ccccc3O)cc2c1N |
95,155,601 | CC(C)(CNC(=O)CC[C@@H]1CCCO1)c1ccc2c(c1)OCCO2 |
158,532,880 | C.CC1CCC(c2ccc(-c3ccc(C4CCC(C)CC4)cc3)cc2)CC1.[H][H].[H][H] |
68,885,311 | O=C(NC1CCc2ccccc21)C1CN(C(=O)C(c2ccccc2)c2ccccc2)CCN1S(=O)(=O)c1cccs1 |
1,329,680 | O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc(Cl)c(-c2nc3ccccc3s2)c1 |
155,414,218 | CCCCOC1CON=C1c1cc(Br)c(F)cc1O[C@H](C(=O)O)C1CC1 |
168,099,679 | Cc1ccc(C(C)C)c(C2CC2)n1 |
156,381,143 | N#C[C@@H]1CC(F)(F)CN1C(O)CN1CC[C@H](Nc2cccc3sccc23)C1 |
130,366,728 | O=C(NC1CC1)c1nn2c(c1-c1cc(F)c(Cl)cc1F)OC[C@@H](F)C2 |
166,454,970 | COC(=O)/C=C/CC[C@H](NC(=O)c1ccc2ccoc2c1)C(=O)Nc1cccn(CC(=O)NC2C3CC4CC2CC(C(N)=O)(C4)C3)c1=O |
144,456,187 | Clc1ccccc1Cc1cc2ccccc2s1.O[C@H]1COc2ccc(S)cc2OC1 |
156,710,903 | CBr.O=C(O)CC[n+]1ccc(-c2ccc3cccn3n2)cc1 |
100,559,206 | Cc1ccc2c(c1)[C@@H](NC(=O)CN(C)S(=O)(=O)c1ccccc1)CC(C)(C)O2 |
10,282,765 | CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)O |
69,225,043 | O=C(O)N1CC2CCC(C1)N2Cc1ccccc1 |
169,641,964 | Nc1nc(Cl)nc2c1c(-c1ccccc1)cn2[C@@H]1C[C@H](CNCCCNCCc2ccc(F)cc2)[C@@H](O)C1 |
98,420,328 | COc1ccc(NC(=O)CSc2nnc(COc3ccccc3F)n2[C@@H](C)[C@@H]2C[C@@H]3CC[C@@H]2C3)c([N+](=O)[O-])c1 |
833,496 | CCc1ccc(OCC(=O)Oc2ccc(OC)cc2)cc1 |
141,452,205 | CCOc1cc(S(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)NCc2cccc(OC)c2)c1 |
91,663,387 | CC(CCc1ccc(OCCC2CCOCC2)cc1)(C(=O)NO)S(C)(=O)=O |
848,116 | CCc1ccc(N(CC(=O)N(C)C)S(C)(=O)=O)cc1 |
157,514,806 | CCOc1ccc(Cc2cc3cc(NC(=O)OC)cnc3n2CC2CCOCC2)cc1.Cc1cc(NC(=O)C(C)(C)C)cnc1NCC1CCOCC1 |
50,832,691 | O=C(Nc1nnc(SCc2nnc(-c3ccccc3)o2)s1)c1ccccc1Br |
125,618,895 | COc1cccc(/C=N\NC(=O)C(=O)N[C@@H](C)c2ccccc2)c1OCc1c(Cl)cccc1Cl |
141,067,089 | CC1=Cc2ccccc2C1c1ccc(N(C)C)cc1-c1ccc(C)c(C)c1C |
88,903,888 | FC(F)(F)c1cc2cc3c(ccc4c5cc6ccsc6cc5ccc34)cc2s1 |
156,491,044 | COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCCOC(=O)/C=C\C(=O)OCC2CC[N+](C)(Cc3ccc4c(c3)OC(COc3cc5c(cc3OC)CC[N+](C)(CCCOC(=O)/C=C\C(=O)OCC3CC[N+](C)(Cc6ccc7c(c6)OCO7)C3)C5Cc3ccc(OC)cc3)CO4)C2)cc1 |
152,237,772 | O=C1CCC(N2Cc3cc(O[C@@H]4CCCC[C@H]4N4CC5(COC5)C4)ccc3C2=O)C(=O)N1 |
22,154,645 | NCCNc1cc(S(=O)(=O)O)c(N)cc1S(=O)(=O)O |
159,112,044 | c1ccc2cc(-n3c4ccccc4c4cc(-c5ccc(N(c6cc7ccccc7c7ccccc67)c6cccc7c6sc6ccccc67)cc5)ccc43)ccc2c1.c1ccc2cc(-n3c4ccccc4c4cc(-c5ccc(N(c6ccc(-c7ccc8oc9ccccc9c8c7)cc6)c6cc7ccccc7c7ccccc67)cc5)ccc43)ccc2c1.c1ccc2cc(-n3c4ccccc4c4cc(-c5ccc(N(c6ccc(-c7cccc8c7oc7ccccc78)cc6)c6cc7ccccc7c7ccccc67)cc5)ccc43)ccc2c1.c1ccc2cc(-n3c4ccccc4c4... |
1,850,330 | CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3ncnn32)cc1 |
70,444,657 | CCCCCCCCCC1=NNC(=O)C1CCCCCCCC |
50,828,567 | CCCS(=O)(=O)N1CCc2ccc(NC(=O)NCc3cccc(F)c3)cc21 |
137,661,726 | COc1cc(OC)c2c(=O)c(Cc3ccc(Cl)c(Cl)c3)coc2c1 |
67,693,110 | C=CCN1CC[C@]2(c3cccc(OC)c3)CC(O)CC[C@]2(O)C1 |
169,429,102 | O=C1NC[C@H](C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(F)c(C(F)(F)F)c2)N1 |
3,079,258 | O=C(CCC(=O)Nc1nccs1)NNS(=O)(=O)c1ccc(Cl)cc1 |
88,099,394 | CC(C)(C)OC(=O)Nc1cc(N2CCC(O[C@@H]3CCCCO3)C2)c(-c2ccc(F)cc2)cc1NC(=O)CC(=O)c1cccc(-n2ccnc2)c1 |
59,449,129 | O=C(Nc1ccccc1)C1=Cc2ccccc2/C(=C2/Nc3c(O)c4c(c(O)c3S2)N/C(=C2\C(=O)C(C(=O)Nc3ccccc3)=Cc3ccccc32)S4)C1=O |
121,435,687 | O=C(c1ccc(-n2cccn2)cc1)N1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1 |
70,796,879 | CCn1c2c(c3cc(-c4nc5cc6[nH]c(=O)c(C)nc6cc5n4CCCN4CCCC4=O)ccc31)C=CCC2 |
158,188,925 | c1ccc(-c2c3ccccc3c(-c3cccc(-c4cc5c(oc6ccc7c8ccccc8oc7c65)c5ccccc45)c3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3cccc(-c4cc5c(oc6ccc7oc8ccccc8c7c65)c5ccccc45)c3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3cccc(-c4cc5c6cc7oc8ccccc8c7cc6oc5c5ccccc45)c3)c3ccccc23)cc1.c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccc5ccc6c7cc8c(cc7oc6c5c4)oc4ccccc48)c3)... |
60,625,318 | O=Cc1ccc(OCC(=O)c2ccc(Cl)s2)cc1 |
95,787,378 | CCC[C@H](C)C(=O)NS(=O)(=O)c1cc([N+](=O)[O-])c(N)cc1Br |
167,430,586 | CCCC(C)OC(=O)C=[N+]=[N-] |
156,868,142 | O=C1c2c(O)c(=O)nc([C@@H]3CCCN3C(=O)CSc3ccccc3Cl)n2CCN1CCS(=O)(=O)c1cccnc1 |
170,542,460 | c1ccc(-c2ccc3c4ccccc4c4ccc(-c5ccccc5-n5c6ccccc6c6cc7c8ccccc8n(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7cc65)cc4c3c2)cc1 |
72,930,047 | Cc1nn(C)c2nc(N3CCN(C4Cc5ccccc5C4)CC3)sc12 |
53,695,514 | CCCCC(=COCCCCCl)C(=O)OC |
159,028,107 | C.C.C.C.C.C.CC(C)c1nc(CN(C)C(=O)NC(CCN2C(=O)CCC2=O)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(CCN2CCCC2=O)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(Cc2ccccn2)C(=O)CC(CCC(Cc2ccccc2)NC(=O)OCc2cncs2)Cc2ccccc2)cs1.CC(C)c1nc(CN(C)C(=O)NC(Cc2cccnc2)C(=O)CC(CCC(... |
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