CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
167,454,055 | c1ccc(-c2ccc3c(c2)sc2ccc4nc(-c5ccc(-n6c7ccccc7c7cc(-c8ccccc8)c8ccccc8c76)cc5)oc4c23)cc1 |
88,577,104 | CCN(C)C(CO)C(=O)O |
11,033,923 | COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@]12O |
164,063,061 | CCCc1cc2c(cc1Cl)C(C(=O)CC)C=CC(=O)C2 |
46,266,684 | CCc1noc(-c2cccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c2)n1 |
67,557,910 | CC(C)C[C@H](NC(CCC(=O)O)N1C(=O)c2ccc(NS(C)(=O)=O)cc2C1=O)C(=O)NCc1ccccc1 |
13,461,349 | CCOC(=O)C1CC1(C1CC1)C1CC1 |
69,147,594 | CC(=O)N1CCC(OC(=O)NC(CCN2CC3CN(C(=O)c4c(F)cccc4Cl)C[C@@H]3C2)c2ccccc2)CC1 |
22,248,771 | [O-][NH+]1/C(c2ccccc2Cl)=C\C(N2CCOCC2)OC2=C(CNCN2)C1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
90,204,258 | O=C(c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)N1CCC(O)(C(F)(F)F)C1 |
5,368,519 | COc1ccc(/C=N\NC(=O)CN(C)S(=O)(=O)c2ccc(C)cc2)cc1 |
167,081,554 | CS(=O)(=O)C1(c2cccc(C(=O)O)n2)CC1 |
166,083,262 | CC(C)CC1OC[C@H]2O[C@@H]3OC(CC(C)C)O[C@@H]3[C@H]2O1 |
1,322,421 | Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(F)(F)F)C2CCCCC2)cc1 |
129,300,572 | CCOC(=O)c1cc(CN=[N+]=[N-])n(C2CCCCC2)c1CN=[N+]=[N-] |
57,883,665 | CC1CCC(N(C(=O)Nc2ncc(Cl)s2)C2CCC(C(C)C)CC2)CC1 |
25,844,989 | C[C@H](NC(=O)c1ccccc1NC(=O)COc1ccc(Cl)cc1Br)c1ccccc1 |
124,141,356 | O=CCC1CCCOCC1 |
90,060,399 | CC#CCOc1ccc(C[C@H](NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCC)[C@@](O)(CC(=O)N2CCCC2)C(=O)O)C(=O)OC)cc1 |
125,942,135 | Cc1ccc2c(c1)[C@@H]1C=CC[C@H]1[C@@H](c1ccc(/N=C/c3ccc(OCc4ccc(Br)cc4)c(Cl)c3)cc1)N2 |
162,234,766 | C/C=C/C(=O)C(C)C.C/C=C/C(=O)C(C)C.CC(=O)CCCC/C=C/C(=O)C(C)C.CC(C)/C=C/C(=O)C(C)C.CC(C)/C=C/C(=O)C(C)C.CC(C)C(=O)/C=C/C(C)(C)C.CC(C)C(=O)/C=C/C1CCCC1.CC(C)C(=O)/C=C/C1CCCCC1.CC(C)C(=O)/C=C/CCCCC(=O)OC(C)(C)C.CC(C)C(=O)/C=C/CN(C)C.CC(C)C(=O)/C=C/CN1CCCCC1.CC(C)C(=O)/C=C/CN1CCCCC1.CC(C)C(=O)C1=CCC1.CC/C=C/C(=O)C(C)C.CC1CN... |
129,407,068 | [H]/N=C(/[C@H](C#N)C(=O)OCC)C(F)(F)F |
155,021,809 | C[C@H](NC(=O)O)c1ccc(Cl)cc1 |
159,872,114 | COc1ccc2sc(C(=O)CC3C4CCN(CC4)C34CC4)cc2c1.COc1ccc2sc(C(=O)Cl)cc2c1.COc1ccc2sccc2c1.NC1C2CCN(CC2)C12CC2.O=C=O.[O-][S+](Cl)Cl |
67,607,425 | CCCc1nc(-c2ccccc2)n(-c2ccccc2C)n1 |
121,181,966 | CCOc1ccc2nnc(CNC(=O)c3cc(F)c(F)c(OC)c3F)n2n1 |
71,243,961 | OC[C@@H](Nc1nc(Nc2cn[nH]c2)ncc1Cl)c1cccc(F)c1 |
161,708,566 | C.C#C.CC.CC(C)C |
159,212,609 | C.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C(/C)c2ccc(CC(=O)CCCCCN3C(=O)C=CC3=O)cc2)[C@]2(C)O[C@H]2[C@H](C)[C@@H]2C[C@@]1(O)NC(=O)O2.CO[C@@H]1/C=C/C=C(\C)Cc2cc(C)c(Cl)c(c2)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)CCSSC(C)(C)CC(=O)N/N=C2\CCCc3cc(CC(=O)CCCCCN4C(=O)C... |
160,884,023 | C.C.CC(C)(C)OC(=O)N1CCCCC(C=O)C1.CC(C)(C)OC(=O)N1CCCCC(CO)C1 |
949,220 | CCCC(=O)N(Cc1cc2ccccc2[nH]c1=O)c1ccccc1 |
132,164,590 | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)(C)C)OC)N(C)[C@H](C(=O)NC(=O)C(C)(C)NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C |
18,796,755 | CCOC(=O)c1nc(NCc2ccc3c(c2)OCO3)c2cc(OC)c(OC)c(OC)c2n1 |
169,041,313 | C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCCN5C[C@H](F)C6)nc4c3F)c12 |
136,477,538 | C1=Cc2cc3[nH]c(c(-c4ccccn4)c4nc(cc5ccc(cc1n2)[nH]5)C=C4c1ccccn1)c(-c1ccccn1)c3-c1ccccn1.[Co] |
131,980,720 | CNCCN(C)Cc1cccc(C2CC(C(=O)NC3CCOCC3)c3cnn(CC(F)(F)F)c3N2C)c1 |
152,762,412 | CC(C)CC1=CC=C(N)CC1(N)C(C)CC(C)C |
70,722,965 | Cc1ccc(-c2cc(C(=O)N3CCN(C(=O)C4CCCCC4)CC3)n[nH]2)o1 |
11,322,104 | COc1ccccc1/C=C/c1ccc(O)cc1 |
45,916,808 | Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)Nc1nnc(SCc2ccc(F)cc2)s1 |
167,336,558 | N#Cc1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c(-c2ccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)cc2)c1 |
44,469,123 | C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC[S+]([O-])c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21 |
88,322,270 | CC(/C=C/C=C(\C)c1ccc(O)c(C(C)(C)C)c1)=C\C(=O)O |
52,103,121 | C[C@]12CC3CC(NC(=O)c4ccc(-c5cc(Cl)ccc5Cl)o4)(C1)C[C@@](C)(C3)C2 |
141,362,718 | O=C(Nc1cccc(Oc2ccc(F)cc2)c1)N1CCC(O)(c2ccc(F)cc2)CC1 |
16,288,701 | CN(CC(=O)Nc1ccccc1-c1nc2ccccc2s1)S(=O)(=O)c1ccc(F)cc1 |
139,358,001 | CC1CCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)CC1C(N)=O |
164,924,269 | C[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(N3CCC4(CCNC4)C3)cc2F)N1CC(F)(F)F |
53,226,446 | CSc1ccc(-c2cc(C(=O)O)cc(C(F)(F)F)c2)cc1 |
155,514,129 | CCN1CCN(Cc2cc(-c3ccc(C(C)C(=O)OC)cc3F)ccc2O)CC1 |
145,407,007 | CNC(=O)c1cc(C(N)=O)cc(Cc2ccccc2)n1 |
134,220,685 | CC(C)(OPOc1cccc(C(C)(C)OPOc2cccc(O)c2)c1)c1cccc(O)c1 |
155,036,110 | CCN(CC)C(=O)[C@H](NCl)C(C)c1ccc(C#N)cc1 |
69,609,603 | COC(=O)CC(c1ccc(-c2ccccc2)cc1)N(C[C@H]1CCCN1C(=O)Cc1cccs1)C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1 |
97,377,190 | O=C([C@H]1CCOC1)N1C[C@H]2CCN[C@H]2C1 |
68,368,141 | CCCCCc1ccc(C2CCC(OC(=O)c3ccc(-c4ccc(CCC)cc4)c(F)c3F)CC2)c(F)c1 |
7,692,449 | COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3C(=O)Nc2ccc(F)cc2)cc1 |
118,727,536 | N#Cc1cc2[nH]c(-c3cccs3)c(Cl)c2cc1C#N |
134,357,245 | N#C[C@H]1CCC[C@H](O)C[C@@H]2CC3(CC=C21)OCCO3 |
45,897,509 | CC(C)CS(=O)(=O)CCC(=O)NCCc1ccc(C(F)(F)F)cc1 |
157,666,279 | COc1cc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1c(Cl)cccc1Cl.COc1cc(CC(=O)N2C[C@@H](O)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C.COc1cc(CC(=O)N2C[C@@H](O)C[C@H]2COc2ccc(C(=O)O)cc2)ccc1NC(=O)Nc1ccccc1Cl.COc1cc(CC(=O)N2[C@H](COc3ccc(C(=O)O)cc3)CC[C@@H]2c2ccccc2)ccc1NC(=O)Nc1ccccc1Br.COc1cc(CC(=O)N2[C@... |
46,852,600 | O=C(C1CN(C(=O)O)C1c1ccc([N+](=O)[O-])cc1)N1CCCN(C2CCC2)CC1 |
2,898,998 | O=[N+]([O-])c1cccc(S(=O)(=O)N(Cc2ccccc2)Cc2ccccc2)c1 |
56,625,148 | O=C(OC[C@H]1OCC[C@@H](OC(=O)n2ccnc2)[C@@H]1OCc1ccccc1)n1ccnc1 |
136,215,464 | CC[C@@H]1NC(=O)[C@@H]([C@H](O)[C@H](C)CCCc2ccn(C)n2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)N(C)C1=O |
369,487 | O=C(O)CCC(/N=C/c1nc(-c2ccccc2)oc1O)C(=O)O |
130,407,688 | COC(=O)c1cc2c(Cl)c(C3CC3)ccc2n1C |
88,115,932 | NCCOc1ccc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)OC(=O)C(F)(F)F)cc(=O)n2c1 |
1,792,375 | CCCCc1cc(=O)oc2cc(OCC(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)O)ccc12 |
12,712,013 | O=C(SSC(=O)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1 |
124,785,153 | NC(=O)[C@@H]1CN(C(=O)CN2C[C@H](O)Cc3ccc4ccccc4c32)c2ccccc2O1 |
169,200,771 | Fc1cnc(N2CCCCC2)nc1Nc1cc(-c2ccc(OC(F)F)cc2)cnn1 |
151,962,231 | C[Si](C)(C)CCOCn1cc(C2(C(F)(F)F)CCC2)c2c([N+](=O)[O-])cc(Cl)nc21 |
66,792,932 | CCOC(=O)c1noc(-c2ccc(C(F)(F)F)cc2)c1CBr |
11,673,163 | OC[C@@](O)(c1ccccc1)C(F)(F)F |
117,898,764 | N#C[C@H]1[C@@H]2C[C@@H](O)[C@@H](O)C[C@@H]2CC12OCCO2 |
46,912,608 | CC(CN(CCO)C(C)C)C(=O)c1ccccc1F |
158,891,645 | c1ccc(-c2cc(-c3ccc(-c4c(-c5ccccc5-n5c6ccccc6c6c(-n7c8ccccc8c8ccccc87)cccc65)cccc4-n4c5ccccc5c5ccccc54)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4c(-c5ccccc5-n5c6ccccc6c6c(-n7c8ccccc8c8ccccc87)cccc65)cccc4-n4c5ccccc5c5ccccc54)cc3)n2)cc1 |
144,414,477 | Cc1cc2cc(CCC(C)C)ccc2s1 |
131,995,512 | Nc1cccc(-c2ccc(-c3cccc(-c4cccc(-c5cccc(N)c5)c4)c3)cc2)c1 |
136,038,168 | CCOC(=O)c1cc(O)c2cn(CC)nc2c1 |
124,623,018 | C[C@H]1CN(C(=O)Cc2cnc3ccccc3c2)c2ccccc2NC1=O |
2,958,142 | CCCCNc1ncnc(N)c1[N+](=O)[O-] |
161,894,979 | CC(=O)c1ccc(CCC(=O)O)cc1.CC(=O)c1ccc(N)cc1.COc1ccc(N2CCN(C(=O)CCc3ccc(C(C)=O)cc3)CC2)cc1.COc1ccc(N2CCNCC2)cc1.O=C(O)CCl |
21,934,193 | CC(C)CCOc1c(-c2ccc(S(N)(=O)=O)cc2)cnn(-c2ccc(F)c(F)c2)c1=O |
142,508,138 | Cc1ccc(N(c2ccc(C)cc2)c2c(C)cc(-c3cc(C)cc4ccccc34)c3ccccc23)cc1 |
67,282,847 | COc1ccc(S(=O)(=O)Nc2cc(-c3cccs3)ccc2C)cn1 |
139,024,404 | O=C1OC[C@@H]2CC12c1ccccc1 |
88,102,817 | CCSC(C)CC1CC(=O)C(CCCC=NO)=C(O)C1 |
155,127,809 | CCOC(=O)C[C@H]1CCCN(C(=O)[C@@H](C)Oc2ccc3c(-c4ccccc4Cl)cc(Cl)nc3c2)C1 |
98,447,244 | C[C@@H](NC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2)[C@H]1C[C@H]2CC[C@H]1C2 |
50,775,758 | CCCn1c(=O)c2ccc(C(=O)NC(C)C)cc2n2c(=O)n(CC(=O)NC3CCCC3)nc12 |
134,415,980 | CC(=N\c1ccc(C)cc1)/C(N)=C(/C)N |
141,734,233 | C=CC(=O)N1CC(NC(=O)C2Sc3nccc4c3C2NC(=O)N4c2ccc(Oc3ccccc3)cc2C)C1 |
70,564,615 | CC(=O)N1CCCc2ccc([N+](=O)[O-])c(I)c2C1 |
58,996,873 | CC1(C)OC2[C@H](C#N)O[C@H](CO)[C@H]2O1 |
23,009,368 | CCNCc1cc(C)ccc1O |
71,174,450 | c1ccc(C2(CCN3C[C@@H]4CC[C@H]3Cc3ccccc3C4)CCNC2)cc1 |
56,949,203 | CC/C=C/C(=O)N1CCN(c2ccnc3c(C)cccc23)CC1 |
162,221,527 | CC(C)/C=C(\O)C(C)C.CC(C)/N=C(\N)C(C)C.CC(C)/N=C(\N)C(C)C.CC(C)C.CC(C)C.CC(C)C(N)=O.CC(C)C(N)=O.CC(C)C1=NN=NC1.CC(C)CC(=O)C(C)C.CC(C)NC(=O)C(C)C.CC(C)NC(=O)C(C)C.CC(C)c1cnc[nH]1.CC(C)c1cnc[nH]1.CC(C)c1nn[nH]n1.CC(C)c1nn[nH]n1.CC(C)c1nn[nH]n1.O=c1cccc[nH]1.O=c1cccc[nH]1 |
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