CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
69,299,441 | Nc1nc(C(=O)c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OF |
13,276,785 | Cc1cc(-n2c(=O)oc3c(c2=O)N(C)S(=O)(=O)c2ccccc2-3)no1 |
53,863,020 | CCN(CC)CCOc1cc(CN)c2[nH]c(=S)sc2c1 |
144,075,897 | C=C1NC(=O)OC2(CCN(CCc3ccc(C(F)(F)F)cc3)CC2)/C1=C/C=C\C |
94,837,225 | Cc1cc(/C=N\NC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c(C)n1-c1ccc(Cl)cc1Cl |
129,470,032 | CCc1cc(C(=O)N2CCOC[C@H]2CC(=O)O)oc1CC |
142,519,500 | C=N/C(=N/C(=N/Cc1ccccc1)c1cccc(-c2ccccc2C)c1C)c1cccc2sc3cccc(C)c3c12.CCC.[H]/N=C(\c1ccccc1)c1sc2ccccc2c1N |
97,333,870 | CC(C)c1cnc(-c2ccc(NC(=O)N3CCOCC[C@H]3C)cc2)o1 |
67,830,677 | COc1ccc(OC(F)(F)F)cc1C(C)C(C)(N)N |
59,313,822 | COC(=O)N1CC(C)(C)c2ccc([N+](=O)[O-])cc21 |
139,413,655 | Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(CCC(=O)NCCOCCOCCNc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)nc3)cc3c2cnn3C(C)C)c(=O)[nH]1 |
166,161,687 | Cc1ccccc1CN1CCn2c1nc(=O)c1c2CCN(Cc2ccccc2)C1 |
155,597,372 | Cn1ncc(-c2ccc(NC(=O)C(NCCc3ccc(C#N)cc3)C3=CCCC=C3)nc2)n1 |
141,666,681 | CCCCC1CCC([Si](C)(C)[Si](C)(C)C2CCC3C2CC2CCCC2C3c2cccc3ccccc23)C1 |
139,731,570 | FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.OCc1cc[n+](Cc2ccccc2)cc1 |
158,162,914 | CCCOC1(C(F)(F)F)CCN(c2nc(-n3cc(-c4cccc(F)c4)c(C)n3)sc2SC)CC1.O=C=O |
13,780,713 | CCc1cc(C#N)c(C#N)c(Br)n1 |
58,379,696 | O=C1Nc2ncccc2C12Cc1ccc(Br)cc1C2 |
69,753,778 | CCOC(OCC)P(=O)(O)C[C@H](O)CNC(C)c1cccc(C(=O)O)c1 |
23,219,745 | CCOC(=O)C1=C(COCCn2c(C)nc3cnccc32)NC(C)=C(C(=O)NC(C)(C)C)C1c1ccccc1Cl |
147,518,692 | C[C@@H]1C(S)C2CC1C(O)C2O |
88,829,295 | C=C(C)C(=O)OCC.C=C(C=CC(=O)O)C(=O)OCC.C=CC=O |
167,213,605 | CC(=O)NC1[C@H](OCCOCCNC(=O)CCOCC(COCCC(=O)NCCOCCO[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)(COCCC(=O)NCCOCCO[C@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)NC(=O)CCOCCOCCNC(=O)CCc2ccc3c(c2)C(C)N(C(C)C)P(OCCC#N)O3)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O |
18,109,487 | O=C(Nc1ncccc1O)c1ccc(NC(=O)c2cccs2)cc1 |
154,219,145 | C=COc1cccc(CCl)c1 |
146,393,691 | COc1cc(C(=O)N2CCCOCC2)cnc1/N=C(\C=C(/C)C1CC1)Nc1cc(C(F)(F)F)c[nH]1 |
57,859,795 | CC[C@@H]1/C=C(\C)C[C@H](C)C[C@H](OC)[C@H]2O[C@@H](C(=O)C(=O)N3CCCCC3C(=O)O[C@H](/C(C)=C/[C@@H]3CC[C@@H](C)[C@H](OC)C3)[C@H](C)[C@@H](O)CC1=O)[C@H](C)C[C@@H]2OC |
20,970,878 | CCc1ccccc1NC(=O)Cc1csc(NS(=O)(=O)c2ccc(OC)cc2)n1 |
130,008,450 | N#CCN1CC(N)=NC1=O |
99,600,909 | C[C@H](CCO)N[C@@H]1C[C@H](c2ccccc2)C1(C)C |
159,699,426 | C.CC12CO[B-](c3ccccc3)(OC1)OC2.CC12CO[B-](c3ccccc3)(OC1)OC2.CC12CO[B-](c3ccccc3)(OC1)OC2.CC12CO[B-](c3ccccc3)(OC1)OC2.CC12CO[B-](c3ccccc3)(OC1)OC2.CC12CO[B-](c3ccccc3)(OC1)OC2.CCC12CO[B-](c3ccccc3)(OC1)OC2.CCC12CO[B-](c3ccccc3)(OC1)OC2.CCC12CO[B-](c3ccccc3)(OC1)OC2.CCC12CO[B-](c3ccccc3)(OC1)OC2.CCC12CO[B-](c3ccccc3)(OC... |
161,216,284 | CC(C)COCC[Si](C)(C)C.C[Si](C)(C)CCOCn1ncc2cc(Br)c(OC(F)F)cc21 |
156,856,919 | O=C(O)c1ccc2nc(Oc3ccc(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3)n(C[C@@H]3CCO3)c2c1 |
6,422,083 | Cc1cccc(NC(=O)OCC(C)C)c1 |
168,212,220 | C=C(Nc1cccnc1)c1cnn2ccc(-c3c[nH]c4ncc(C(=C)N5CCn6cc(C)nc6C5)cc34)cc12 |
139,866,503 | C/C=C/CCc1ccc(-c2ccc(C3CCC4CC(CC/C=C/C)CCC4C3)cc2)c(F)c1F |
41,302,225 | Cc1ccc(C(=O)O[C@H](C(=O)O)[C@H](OC(=O)c2ccc(C)cc2)C(=O)Nc2cccnc2)cc1 |
118,699,618 | C=C(C)c1cccc2oc3ccc(C)cc3c12 |
138,578,534 | CCOC(=O)CCNCCCCCCNCCC(=O)OCC |
53,892,891 | CC(C)(C)OC(=O)[C@@H]1CC[C@H]2C(=O)N(CCCc3ccccc3)CC(=O)N12 |
130,229,774 | COc1ccccc1-c1ccc(NC(=O)c2ccc(F)cc2)nn1 |
21,224,288 | CC(C)(C)ONC(=O)CC1(S(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1 |
59,425,462 | N#Cc1c(-c2ccc(NC3CCS(=O)(=O)CC3)cc2)n(C2CCC2)c2cc(Cc3ncccn3)ccc12 |
92,979,038 | C[C@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)NN |
56,817,442 | Cc1[nH]ncc1CNCc1ccc(N2CCCCCC2)nc1 |
170,655,388 | Cc1cccc2c1-c1c3c(cc4c5ccc(-c6ccco6)cc5oc4c3cc[n+]1C)S2 |
170,055,008 | CC(C)Oc1cc2c(OCC[C@@H]3C[C@@H](C4(O)COC4)C(=O)N3)nccc2cc1C(N)=O |
160,201,621 | CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)CCCN)C(=O)OC(C)(C)C)CC1.Cc1cc(OCCCC(=O)NCCCC(=O)[C@H](CS(=O)(=O)O)NC(=O)CC[C@H](C(=O)O)N2CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC2)cc(C)c1S(=O)(=O)NC(CNC(=O)CCCCc1ccc2c(n1)N(S(=O)(=O)c1c(C)c(C)c3c(c1C)CC(C)(C)O3)CCC2)C(=O)OC(C)(C)C.Cc1cc(O... |
144,719,040 | CC1CC2(CCN(C(=O)OC(C)(C)C)C2)C1 |
158,248,093 | C.C.C.C.C.C#N.C1CCOC1.C[C@@H](CC#N)NC(=O)OC(C)(C)C.C[C@@H](CC#N)Nc1ccccc1.C[C@@H](CC(=O)NC(=O)OCc1ccccc1)Nc1ccccc1.C[C@@H](CC(N)=O)Nc1ccccc1.C[C@@H](COS(C)(=O)=O)NC(=O)OC(C)(C)C.C[C@H](N)CC#N.C[C@H](N)CC#N.C[C@H](N)CO.C[C@H]1C[C@@H](NC(=O)OCc2ccccc2)c2ccccc2N1.O=C(Cl)OCc1ccccc1.OB(O)c1ccccc1.S |
68,289,112 | Nc1ncccc1-c1nc2ccc(C3C=NNC3)nc2n1-c1ccc(CNC(=O)c2cccc(F)c2)cc1 |
129,383,804 | c1ccc2c(c1)CN1CCC[C@H]1N2 |
139,401,201 | CC(C)(C)OC(=O)N1CC(=O)NC2CC2(C)C1 |
126,333,285 | CCOc1cc(/C=N\NC(=O)c2ccc(C)cc2)cc(Br)c1OCc1ccc(Cl)cc1Cl |
95,611,604 | CN(C)C(=O)Cc1nc(CN2CCC[C@H]2Cn2cccn2)cs1 |
90,011,333 | COC(=O)C1=C(N)c2ccccc2C(C(=O)OC(C)(C)C)C12CCNC2 |
66,833,787 | CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc2[nH]c(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)OCc5ccccc5)[nH]4)cc3)cc2c1)c1ccccc1 |
28,382,759 | CCN1CCN(CC(=O)N2CCNC(=O)[C@@H]2CC(=O)Nc2cccc3ccccc23)CC1 |
44,571,415 | Fc1cccc(COc2ccc(Nc3ncnc4sc(-c5ccc[nH]5)cc34)cc2Cl)c1 |
27,232,429 | CC[C@H](Oc1ccc2c(c1)CCC2)C(=O)Nc1ccc(C(N)=O)cc1 |
16,375,168 | O=C(NCc1ccc2c(c1)OCCO2)c1ccccc1 |
135,312,149 | O=C(O)C(c1ccc(C(F)(F)F)cc1)N1CCC(C(=O)N2CC(CCc3ccc4c(n3)NCCC4)C2)C1 |
162,063,441 | Cc1[c-]c(-c2cc(C)cc(C(C)(C)c3cc(C)cc(-c4[c-]cccc4)n3)n2)c2oc3nc(C)ccc3c2c1.Cc1cc(-c2[c-]cccc2)nc(C(C)(C)c2cc(C)cc(-c3[c-]cc(C)c4c3oc3nc(C)ccc34)n2)c1.Cc1cc(-c2[c-]cccc2)nc(C(C)(C)c2cc(C)cc(-c3[c-]ccc4c3[se]c3nc(C)ccc34)n2)c1.Cc1cc(-c2[c-]cccc2)nc(C(C)(C)c2cc(C)cc(-c3[c-]ccc4c3oc3nc(C)cc(C)c34)n2)c1.Cc1cc(-c2[c-]cccc2)n... |
145,294,334 | CN(CCCCC(=O)O)C(=O)CCN1C[C@H]2CC(OC(=O)Nc3ccccc3-c3ccccc3)C[C@H]2C1 |
167,184,148 | c1ccc(N(c2ccc3c(ccc4ccc5ccccc5c43)c2)c2ccc3oc4ccc5ccccc5c4c3c2)cc1 |
94,013,440 | COc1ccc(CCCNC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)cc1OC |
154,407,154 | c1ccc2c(-c3ccc([Ge](c4ccc(-c5c6ccccc6cc6ccccc56)cc4)(c4ccc(-c5c6ccccc6cc6ccccc56)cc4)c4ccc(-c5c6ccccc6cc6ccccc56)cc4)cc3)c3ccccc3cc2c1 |
69,703,729 | COc1cc(N2C3=C(Cc4ccccc4O3)N=C(N)C2C#N)cc(Br)c1OC |
161,561,425 | C.C=NC1=N/C(=N\C)c2c1cc1c(C)cccc1c2C.C=NC1=N/C(=N\C)c2cc3c(C)cccc3c(C)c21 |
85,473,164 | COc1cccc(N[C@H]2c3ccccc3N(C(C)=O)[C@@H](C)[C@@H]2C)c1 |
28,311,975 | c1ccc(N2CCN([C@H]3CCCN(Cc4ncc[nH]4)C3)CC2)cc1 |
161,551,545 | Cc1cc(C)n(-c2[c-]c(C(C)(C)c3[c-]c4c(cc3)c3cc(-c5ccccc5)ccc3n4-c3cc(C(C)(C)c4ccccc4)ccn3)ccc2)n1.Cc1cc(C)n(-c2[c-]c(C(C)(C)c3[c-]c4c(cc3)c3cc(C(C)(C)C)ccc3n4-c3cc(C(C)(C)c4ccccc4)ccn3)ccc2)n1.Cc1cc(C)n(-c2[c-]c(C(C)(C)c3[c-]c4c(cc3)c3cc(C(C)(C)c5ccccc5)ccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)n1.[Pt+2].[Pt+2].[Pt+2] |
159,979,058 | C1=Cc2ccccc2Nc2ccccc21.COC(=O)CN1c2ccccc2C=Cc2ccccc21.N#CCBr.N#CCN1c2ccccc2C=Cc2ccccc21.O=C(CN1c2ccccc2C=Cc2ccccc21)NO |
154,661,217 | CN1CCN(C)C(CO)C1.[CH]N1CCN(C)C1.[Y].[Y] |
59,600,236 | C[C@H](c1ccc(N)cc1)N(C)C1CCOCC1 |
17,173,012 | CCOc1ccc(C(C)NC(=O)OC)cc1 |
89,413,167 | N#CCCN(CCCc1cccnc1)C(=O)S.NC(=O)S |
57,397,308 | CC(C)[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OCC3CCCCC3)cc2)cc1)C(=O)O |
159,678,138 | C.C.CCOC(=O)CC(=O)OCC.CP=O.Cc1cc(C)n2nc(C)cc2n1.Cc1cc(N)n[nH]1.Cc1cc(N[C@@H]2C[C@H](CO)[C@@H](P=O)[C@H]2OP)n2nc(C)cc2n1.Cc1cc(N[C@@H]2C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)n2nc(C)cc2n1.Cc1cc2n(n1)C(=O)C=C(O)C2.N[C@@H]1C[C@H](CO)[C@@H](P=O)[C@H]1OP |
141,328,510 | Cc1c(Sc2ccccc2)c2ccc(Cl)c(F)c2n1-c1cnn(C(C)C)c1 |
144,485,093 | CC.COc1ccc(OC)c(CC(=O)Nc2ccc(C(=O)N(CC(=O)OC(C)(C)C)Cc3ccc(C(=O)/N=C(\N)c4ccc(-c5ccc(C)cc5)cc4)cc3)cc2)c1 |
84,775,974 | Cc1ccc(Cl)c(CC(=O)O)c1O |
5,844,253 | O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])N/N=C\c1ccc(Cl)cc1 |
124,403,956 | OC[C@@H]1O[C@H](n2cnc3c(NC4CCCC4)cc(Cl)nc32)[C@H](O)[C@@H]1O |
169,570,154 | CCCc1cc(O)ccc1C1COc2ccc(C(C)=O)cc2N(CC2CCC2C(CC)CCCC(C)C(C)S)C1 |
126,215,846 | CCOC(=O)c1cc(-c2ccc(/C=C3\SC(=S)N(c4cccc(F)c4)C3=O)o2)ccc1Cl |
125,705,086 | COc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC2CCCCC2)cc1F |
165,091,398 | c1cc(-c2c3ccccc3c(-c3ccc4ccccc4c3)c3ccccc23)cc(-c2c3ccccc3cc3c2oc2ccccc23)c1.c1cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)cc(-c2c3ccccc3cc3c2oc2ccccc23)c1.c1cc(-c2ccc3ccccc3c2)cc(-c2c3ccccc3c(-c3cccc(-c4c5ccccc5cc5c4oc4ccccc45)c3)c3ccccc23)c1.c1cc(-c2cccc3ccccc23)cc(-c2c3ccccc3c(-c3cccc(-c4c5ccccc5cc5c4oc4ccccc45)c3)c3c... |
69,737,945 | CCc1cc(NC(=O)NC[C@@H]2CCCN(C[C@@H](O)c3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 |
159,890,446 | C.CCCCC[C@@H]1NC(=O)[C@H](C)CC(=O)[C@H](NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@H](CC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC)Cc2ccccc2)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@H](C)OC(=O)[C@H]([C@@H](C)CC)NC1=O.CCCCC[C@@H]1NC(=O)[C@H](C)CC(=O)[C@H](NC(=O)[C@H](CO)CC(=O)[C@@H](NC(=O)[C@H](CC(=O)[C@@H](... |
46,023,805 | CCN(CC)c1onc(-c2ccccc2)c1CN(CCN(C)C)C(=S)Nc1ccc(F)cc1 |
53,366,902 | CCCCOc1ccc(C2=NC(C)(C)N=C2SCC(=O)Nc2ccccc2C(F)(F)F)cc1 |
69,896,599 | C/C(=C/C(=O)Nc1cc(NC(C)C)ccc1C(=O)O)c1ccc2ccccc2c1 |
70,381,260 | COc1ccc(C(O)C(=O)c2ccccc2Cl)cc1 |
100,465,132 | Cc1ccc(Oc2ccc(N3C(=S)N[C@@H](c4ccccn4)[C@@H]3c3cc(C)n(-c4cccc(Cl)c4C)c3C)cc2)cc1 |
69,911,733 | CN1c2ccc(C(=O)O)cc2C(=O)C(Cc2ccc(Cl)cc2)[S+]1[O-] |
883,778 | Cc1ccc(NC(=O)Nc2nnc(-c3cccc(F)c3)s2)cc1C |
40,473,522 | O=C(Nc1c2c(nn1-c1ccccc1)C[S@@+]([O-])C2)C12CC3CC(CC(C3)C1)C2 |
87,523,081 | C/C=C/C(=O)OCCC[Si](F)(F)F |
167,003,490 | O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc2c(c1)NC(=O)C1(CN(C(=O)C3(C(=O)NC4CCC4)CC3)C1)O2 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.