CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
88,973,643 | O=C/C=C/c1ccc(F)cc1S(=O)(=O)N1CCOCC1 |
142,376,210 | Cc1sc(Br)cc1CO[Si](C)(C)C(C)(C)C |
137,554,039 | C[C@@H]1CC2C3CNNC3CCC2[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(C)(F)F |
161,595,333 | CC(C)Cc1cccc(CC(C)C)c1-c1cnc2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)ccc3c3ccccc3n12.Cc1cnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n4c(-c6c(C(C)C)cccc6C(C)C)cnc54)ccc3c3ccccc32)cc1C.Cc1cnc2c3[c-]c(Oc4[c-]c(Oc5ccccn5)ccc4)ccc3c3ccccc3n12.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)ccc2c1c1ncc(-c3... |
145,218,848 | C=C.COc1cccc2c1/C=C\COc1ccccc1C(=O)C2C |
1,378,304 | C[C@@H]1CN(Cc2ccc3ccc4cccc5ccc2c3c45)C[C@H](C)O1 |
170,936,810 | C1=CC2Oc3cccc4c3B(c3ccc5c6c(ccc5c3O4)B3c4ccccc4Oc4cccc(c43)O6)C2C=C1 |
160,438,253 | CC(=O)OCc1ccc(NC(=O)NC(=O)C(CC(=O)NCCOCCN2C(=O)C=CC2=O)NC(=O)CCCC(=O)NC(CC(=O)NCCOCCN2C(=O)C=CC2=O)C(=O)NC(=O)Nc2ccc(COC(C)=O)cc2)cc1.CCC(=O)NC(CC(=O)NCCOCCN1C(=O)C=CC1=O)C(=O)NC(=O)Nc1ccc(COC(C)=O)cc1.CCC(=O)NC(CCCCN1C(=O)C=CC1=O)C(=O)NC=O.CCc1ccc(C(=O)NC(=O)C(CC(=O)NCCOCCN2C(=O)C=CC2=O)NC(=O)CCCC(=O)NC(CC(=O)NCCOCCN2... |
46,337,943 | O=C(CSc1nc(-c2ccc3c(c2)OCO3)nc2cc(=O)[nH]n12)NCCCc1ccccc1 |
43,886,793 | COc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1cccc(NC(=O)c2ccc(C(C)(C)C)cc2)c1 |
22,014,348 | COC(c1ccc(C(=O)NC(CCSC)C(=O)O)c(-c2ccccc2C)c1)c1cncs1 |
161,318,829 | CC(C)C1=CCCC1.CC(C)C1=CCCCC1.CC(C)C1CC2OC2C1O.CC(C)C1CC=CC1O.CC(C)C1CCC2OC2C1O.CC(C)C1CCC=CC1O.CC(C)C1CCCC1.CC(C)C1CCCC1O.CC(C)C1CCCCC1.CC(C)C1CCCCC1O.CC(C)C1C[C@@H]2O[C@@H]2C1.CC(C)C1C[C@@H]2O[C@@H]2C1.CC(C)C1C[C@@H]2O[C@@H]2C1.CC(C)C1C[C@@H]2O[C@@H]2C1.CC(C)C[C@@H]1CO1.CC(C)C[C@H]1CO1.CC(C)[C@@H]1CCC[C@@H]2O[C@@H]21.... |
18,421,065 | Oc1ccc(C(c2ccc(O)cc2)C(Br)(Br)Br)cc1 |
68,350,953 | Cc1cc(C)c(CNC(=O)c2cc(C3=CCN(CCO)CC3)cc3c2cnn3C2CCCC2)c(=O)[nH]1 |
15,681,874 | C[Si](C)(C)CP(=S)(c1ccccc1)c1ccccc1 |
68,939,927 | O=C1CCNC2=CC=C(NS(=O)(=O)c3ccccc3Cl)C3=CC=NC123 |
56,738,328 | COc1ccc(OC)c(-c2nc(Cn3cc(CCO)cn3)c(C)o2)c1 |
20,744,369 | CC(NC(=O)/C=C/c1cccc(Cl)c1)c1ccc2c(c1)OCO2 |
16,761,525 | Cn1c(Cn2nnc(-c3ccccc3)n2)nn([C@H]2CC(=O)[C@@H]3OC[C@H]2O3)c1=S |
71,075,435 | CC[C@H](Oc1cccc(Cn2c(C)c(C)c3cc(C(=O)O)ccc32)c1)C(=O)OC |
97,111,606 | CC(C)(C)OC(=O)N[C@@H]1COC[C@H]1OS(C)(=O)=O |
95,814,943 | Nc1ncc(-c2ccc(F)cc2)c([C@H]2CCCN2CC(=O)Nc2nccs2)n1 |
141,045,356 | Clc1ccc(Oc2ccc(-c3cscn3)c(Cl)c2)cc1 |
142,032,114 | C#CC.C=C(F)/C=C/c1ccc(S)c(C)c1 |
21,406,324 | CCCc1c(Cl)cc(-c2ccc(=O)[nH]n2)cc1Cl |
168,781,675 | c1ccc(-c2cccc(N(c3ccc(-c4ccc5c6ccc7ccccc7c6n(-c6ccccc6)c5c4)cc3)c3cccc4c3oc3ccccc34)c2)cc1 |
142,515,771 | CC1(C)c2ccccc2-c2c(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4cccc(-c5ccc6c(c5)C(C)(C)c5ccc7c(oc8ccccc87)c5-6)c4)cc3)cccc21 |
136,061,467 | NC(=NO)c1nc(-c2ccccc2Cl)cs1 |
138,742,005 | CC(C)c1ccc2c(c1)=CC1C(=O)N=CN=C1C=2 |
38,700,824 | COCCN(Cc1ccccc1)C(=O)c1sc2nc3n(c(=O)c2c1C)CCC3 |
165,029,727 | Cc1c2cc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc2c(C)c2cc(/C=C3\C(=O)C(=O)c4c(F)cc(F)cc43)sc12.Cc1c2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc2c(C)c2cc(/C=C3\C(=O)C(=O)c4ccccc43)sc12.Cc1c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc2c(C)c2cc(C=C3C(=O)c4cc(F)c(F)cc4C3=O)sc12.Cc1c2cc(C=C3C(=O)c4ccccc4C3=O)sc2c(C)c2cc(C=C3C(=O)c4ccccc4C3=O)sc12.Cc1c... |
19,934,846 | CCCc1cc(CO)ccc1OC(C(=O)OC)c1cccc(Cl)c1 |
168,785,414 | c1ccc(-c2nc(-c3ccc(-c4ccc(-c5cccc6oc7ccncc7c56)cc4)c4ccccc34)nc(-c3cccc4oc5ccncc5c34)n2)cc1 |
97,877,854 | Cc1ccc(NC(=O)C[C@@H](C)Nc2cnn(C)c2)c(C)c1 |
141,166,314 | O=C1C=Nc2oc3cncnc3c2C1 |
124,241,578 | Cc1ccc(-c2ccc3c([C@H]4CN(C(=O)C5CC5)CCO4)nnn3c2)cc1 |
89,810,251 | CC1=CCC(C)(S(=O)(=O)Cl)S1 |
56,744,517 | CN1CCNC(=O)C12CCN(C(=O)Cc1c[nH]c3ccccc13)CC2 |
163,678,001 | CN/C=C1\CC1C |
143,660,700 | C/C=C\C(=N\C=C\CC)c1ccccc1 |
162,392,284 | C=CC(=O)N1C[C@H](C)N(c2c(F)c(-c3ccc(F)cc3F)nc3c2cnc(=O)n3-c2c(C(C)C)ncnc2C(C)C)C[C@H]1C |
140,569,904 | CCCCCCC(Br)C(=O)OC(=O)C(Br)CCCCCC |
122,618,960 | CC(=O)Nc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Cl)c(F)c1 |
59,777,565 | O=c1c2ccc(O)cc2nc(C2CCCC2)n1-c1ccc(Cl)cc1 |
158,457,738 | COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H]1CCSC[C@@H]21.COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@@H]1CCSC[C@H]21.COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H]1CCSC[C@@H]21.COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H]1CCSC[C@H]21 |
117,667,860 | CCC[C@H]1N(C(=O)c2ncccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCc2ccsc2C1CC(C)(C)C(=O)O |
68,423,318 | COC(=O)c1cc2cc(OCc3ccccc3)c[n+]([O-])c2n1C(=O)OC(C)(C)C |
118,644,791 | COC(=O)C[C@H](Nc1cn(C)nc1C(=O)c1ccc(Cl)cc1)C(=O)OC |
72,850,179 | CCC[C@H]1CN(C(=O)C2(c3ccccc3F)CC2)C[C@@H]1N |
170,543,991 | [C-]#[N+]c1cc(CN(C(=O)C2CCCCC2)c2ccc(F)c(/C=C/C(=O)OC(C)C)c2)ccc1-c1ccc(N(C)C)cc1 |
136,055,246 | CCCCCCCNC(=O)c1cc(C=[N+]=[N-])ccn1 |
124,569,339 | CS[C@H](C)CC(=O)N1CCC(Oc2ccc(C)cc2)CC1 |
167,056,929 | CCn1nc(OCC(=O)OC)cc1-c1ccc(F)cn1 |
167,603,332 | CC(C)C(=O)CCC1CCN(c2ccc(CC(=O)C(C)C)cn2)CC1.CC(C)C(=O)Cc1ccc(N2CCC(C(=O)C(C)C)CC2)nc1.CC(C)C(=O)Cc1ccc(N2CCC(CCC(=O)c3ccc(C(C)C)cn3)CC2)nc1.CC(C)NC(=O)c1ccc(N2CCC(C(=O)C(C)C)CC2)nc1.CC(C)NC(=O)c1ccc(N2CCC(CCC(=O)C(C)C)CC2)nc1.CC(C)NC(=O)c1ccc(N2CCC(CCC(=O)c3ccc(C(C)C)cn3)CC2)nc1 |
139,836,732 | O=C1Nc2ccccc2CC1(c1ccccc1)[C@@H]1CCN(CCCc2ccc3c(c2)CCO3)C1 |
137,156,136 | O=c1[nH]c(O)c(C=c2cnn3/c(=N/C4CC4)nc(-n4cnc5ccccc54)nc23)[nH]1 |
16,852,981 | Cc1ccccc1COc1cn(CC(=O)Nc2ccc(F)cc2)c(C)cc1=O |
57,690,818 | CC(C)(O)C(=O)N1CCCN(c2cccc(C(=O)c3cccnc3N)n2)CC1 |
158,757,048 | CCN1CCN(C(=O)CS)C1=O |
149,164,311 | Cc1c(-c2ccc(C#N)cc2)nn(C2CC2)c1C(=O)CC1CC1 |
122,700,124 | CC(O)c1cc(C(F)(F)F)cc(Cl)c1F |
72,704,712 | CCC1(CC)OC(OS(=O)(=O)NC)C(c2ccccc2F)O1 |
18,646,687 | CC(C)n1cc2c3c(cccc31)C1CC(C(=O)N(CS(=O)(=O)O)[C@@H]3CCC[C@@H]3O)CN(C)[C@@H]1C2 |
57,395,185 | O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1cccc(C(F)(F)F)c1 |
136,607,958 | CC(=O)Nc1ccc(N/N=c2\c(=O)c(/N=N/c3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c(O)/c(=N\Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3S(=O)(=O)O)c2=O)c(S(=O)(=O)O)c1 |
118,720,142 | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C |
168,845,335 | CC(C)(C)c1cccc(N2c3cc(C(C)(C)C)ccc3B3c4cc([Si](C)(C)c5ccccc5)ccc4N(c4ccc([Si](C)(C)c5ccccc5)cc4)c4cccc2c43)c1 |
44,467,953 | NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc(N4CCNCC4)cc3)nc3[nH]ccc23)c1 |
166,102,421 | Cc1cc2c(nc(C)n2C)c2c1-c1cccc3c(C(=O)c4cc(F)c(NC(=O)/C=C/CCl)c(F)c4)cn(c13)CCN2C |
138,520,750 | Cc1ccc(F)c([C@@H](C)[C@H](NS(=O)(=O)c2cc(C(=O)O)ccc2C(N)=O)c2n[nH]c(=O)o2)c1C |
155,072,160 | [H]/N=C(\N)N(c1ccccc1)n1ccnc1 |
2,646,682 | CCOc1ccc2nc(SCC(=O)N[C@H](C)C(C)C)[nH]c2c1 |
168,277,966 | O=C(O)c1ccc(NC(=S)Nc2nc(-c3ccc(Br)cc3)cs2)cc1O |
125,499,868 | CC(=O)N/C=C1/CCCC=C1Br |
13,841,872 | COc1cc(=O)[nH]c(=O)n1C |
51,095,355 | COc1nc(C(=O)Nc2cnc3c(c2)c(C)nn3C)cc2ccccc12 |
92,731,050 | COCCNC(=O)[C@@]1(C)CCC(=O)N1Cc1cccc(Br)c1 |
157,462,433 | C/C(=C\[C@H](C)c1ccccc1)CO.C/C(C=O)=C\[C@H](C)c1ccccc1.C/C=C\C(C)=C\[C@H](C)c1ccccc1.CCOC(=O)/C(C)=C/[C@H](C)c1ccccc1.CCOC(=O)C(C)=P(c1ccccc1)(c1ccccc1)c1ccccc1.C[C@@H](C=O)c1ccccc1 |
141,154,493 | CCCCCc1c(N)nc2c(Br)cc(Br)c(C)n12 |
69,456,463 | CCN1CCN(CC(=O)Nc2sc3c(c2C(N)=O)CCOC3)CC1 |
59,053,121 | CCN1Cc2cc(OC)c3c(c2-c2c(cc(OC)c4c2OCO4)C1=O)OCO3 |
13,852,675 | O=C1NCCC(c2ccccc2)C1c1ccc(Cl)cc1 |
142,038,931 | CC.CCC1=CC(=O)c2c(cc(CC)n2C)C1=O |
57,352,189 | C1=NOCc2nc3ccccc3n21 |
167,391,738 | Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc(-c6ccccc6)cc5N(c5ccc(C(C)(C)C)cc5-c5ccccc5)c5cc(C(C)(C)C)cc1c53)C(C)(C)CCC4(C)C)C(C)(C)CC2(C)C |
5,596,282 | Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1/N=C\c1ccc(Cl)cc1 |
1,736,221 | Cc1ccc2[nH]c3c(c2c1)CC/C(=C\c1ccc(Cl)cc1)C3=O |
15,057,946 | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C(O)c2ccccc2)C[C@@H]2CC[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]21 |
19,708,627 | ClCC(CCl)(c1ccccc1)c1ccccc1.N=C=O.N=C=O |
10,617,852 | COc1cccc2c1C=C(CN1CCN(Cc3ccccc3)CC1)CO2 |
1,314,173 | CS(=O)(=O)N(Cc1ccccc1Cl)c1ccc(C(=O)Nc2ccccc2-c2ccccc2)cc1 |
163,937,850 | Oc1ccc2c3c1CCCC3NC2 |
21,424,861 | Nc1ncccc1COC=S |
169,959,099 | CC(C)NCC1CC(C)(C)OC(C)(C)C1 |
160,729,013 | c1ccc(-c2cc3c(cc(-c4ccccc4)c4c5ccc(N(c6ccccc6)c6ccc7c(c6)oc6ccc8ccccc8c67)cc5oc34)c3oc4cc(N(c5ccccc5)c5ccc6c(c5)oc5ccc7ccccc7c56)ccc4c23)cc1.c1ccc(N(c2ccc3c(c2)oc2cc4ccccc4cc23)c2cccc3c2oc2c3ccc3c2ccc2c4cccc(N(c5ccccc5)c5ccc6c(c5)oc5cc7ccccc7cc56)c4oc23)cc1.c1ccc2c(c1)ccc1c3ccc(N(c4ccc5c(c4)oc4ccccc45)c4ccc5c(c4)oc4c5c... |
89,849,921 | Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1C[C@@H](O)[C@H](C(N)=O)C1 |
141,219,086 | CCCc1nc2c(C)cc(C(=O)N[C@@H](CS)Cc3ccc(Cl)cc3Cl)cc2[nH]1 |
51,420,275 | C[C@@H]1[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]2C[C@H]1C2(C)C |
68,246,965 | CC(C)C(OC(=O)N1CCC1)C1C[C@@H](C)[C@H]2C(O1)[C@H](O)[C@@]1(C)C3CCC4C(C)(C)C(O)CCC45CC35CCC21C |
21,848,716 | CC1CCC(C(C)C)C(c2ccc3ccccc3c2C2CC(C)CCC2C(C)C)C1 |
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