CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
9,569,641 | O=c1[nH]ncc(N/N=C/c2ccccc2)c1Cl |
166,147,887 | COc1cccc(OC2CCC(NC(=O)OC(C)(C)C)CC2)c1-c1cc(Nc2cnc(C#N)cn2)n[nH]1 |
1,977,703 | CCOc1ccc(/C=C2\SC(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC |
139,557,199 | CC(C)(C)C(=O)NNCc1cc(N=[N+]=[N-])ccc1COC(=O)ON1C(=O)CCC1=O |
167,344,034 | N#Cc1cc(COc2cc3n(c(=O)n2)CC24CC(CN32)C4)ccc1Oc1ccc(Cl)c(C(F)(F)F)c1 |
134,609,267 | CC(C)(C)OC(=O)N[C@H]1CS(=O)(=O)c2cc(F)c(C(=O)NCCC3CCOCC3)cc2N(Cc2ccc(Cl)cc2)C1=O |
137,514,695 | CCCCO[C@@H]1CNc2cc(Nc3ncc(C(N)=O)c(NC4CC4)n3)ccc2OC1 |
95,229,383 | O=C1N(CCCc2ccccc2)CCC[C@]1(O)CNCc1ccoc1 |
92,448,351 | O=C(O)C[C@@H](NC(=O)c1ccc(-n2cccn2)cc1)c1cccs1 |
136,720,088 | Cc1ccc(C2=C[C@@H](c3ccc(Cl)cc3)n3nc(-c4ccc(C)cc4)nc3N2)cc1 |
167,368,949 | Cc1ccn(-c2ccc(-c3nnc(OC4CC5C=C(F)C(C4)N5)s3)c(O)c2)n1 |
20,223,433 | Fc1ccc(C(=CC2CCN(CCCCCCn3ccnc3)CC2)c2ccc(F)cc2)cc1 |
45,791,063 | CC1(C)CC1(CO)c1cccs1 |
139,013,752 | CC(N)C1CCN(c2ncnc3[nH]ccc23)CC1 |
1,716,434 | COc1cc(C)ccc1C1=C/C(=C/c2ccc(OCc3ccccc3)cc2)C(=O)O1 |
146,522,825 | COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)Nc1cc(F)c(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=S)NCCCCN3C(=O)C=CC3=O)C(C)C)cc1F)[C@]1(C)CC[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 |
90,117,163 | CN(C)S(=O)(=O)Nc1cccc(C(=O)c2c[nH]c3ncc(-c4ccc(C5CC5)nc4)cc23)c1F |
20,246,325 | CC(C)(C)NCC(O)COC(Cc1cccc(F)c1)C(=O)c1ccccc1 |
167,097,639 | CCc1ncc2nc(C)n(C3CC4CN(C(=O)Nc5nc(OC)ns5)CC4C3)c2c1/C=C\C(C)C |
158,011,666 | CC(C)(C)OC(=O)CC[C@H](N)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CC[C@H](N)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CC[C@H](N=C=O)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CC[C@H](NC(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.CCCCC[C@H](N)C(=O)OC(C)(C)C.CCCCC[C@H](N)C(=O)OC(C)(C)C.CCCCC[C@H](N=C=O)C(=O)OC(C)(C)C.CCCCC[C@H](NC(=O)N[C@@H](CCC(=O)OC(C)(C... |
140,962,263 | c1ccc2c(c1)-c1cccc3c(-c4ccc5c6c(ccc5c4)-c4cc5ccccc5cc4C64c5ccccc5-c5ccccc54)ccc-2c13 |
69,056,688 | Cc1c(OCc2ccccc2)ccc(OCC2(C(=O)O)CC2)c1C |
87,106,770 | [CH2-][NH2+][C@@H](c1ccccc1)[C@@H](C)CN1CCNC(=O)C1 |
18,717,999 | CCC/C=C/[C@@H]1CCC[C@@H](C)N1C(=O)OC(C)(C)C |
58,419,201 | N#Cc1nc2ccc(NC(=O)C(N)Cc3ccc(O)cc3)cc2s1 |
168,769,025 | CN1CCN(C2CCN(c3ccc(Nc4nc(NC5CC(O)C5)c(-c5ccccc5)nc4C(N)=O)cc3)CC2)CC1 |
164,071,043 | O=C(O)CCC1(CCC(=O)O)c2ccccc2-c2cccc(S(=O)(=O)O)c21 |
132,038,244 | CNc1nc(-c2ccc(N3CCOCC3)nc2)cc2nccnc12 |
157,365,446 | CC1CCN(S(=O)(=O)CCC#N)CC1.[H][H] |
23,388,867 | Cc1c(-c2cccc(Cl)c2)c2cc(C(NO)(c3ccc(Cl)cc3)c3cncn3C)ccc2n2nnnc12 |
142,702,708 | O=C(OS(=O)(=O)C(=O)c1ccccc1)c1ccccc1 |
158,212,848 | Brc1ccc2c3ncccc3n(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)c2c1.Brc1ccc2c3ncccc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c2c1.Brc1ccc2c3ncccc3n(-c3cccc(-c4cc(-c5ccccc5)cc(-c5ccccn5)c4)c3)c2c1.Brc1ccc2c3ncccc3n(-c3cccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)c3)c2c1 |
140,703,092 | CC[C@H]1OC(=O)[C@H](CC#N)C(=O)C[C@@H](O[C@@H]2OC(C)CC(N(C)C)C2O)[C@](C)(OC)C[C@@H](C)CN[C@H](C)[C@H]2N(CCCCn3cc(-c4cccc(N)c4)nn3)C(=O)O[C@]12C |
13,546,011 | Clc1ccc2c(Nc3ccc(-c4nc5ccccc5[nH]4)cc3)ccnc2c1 |
1,053,065 | COc1ccc(N(CN2C(=O)c3ccccc3C2=O)C(=O)c2ccc(C)cc2)cc1 |
54,339,025 | N[C@@H](COC1(c2ccc(F)cc2)c2ccccc2Oc2ccccc21)C(=O)O |
141,544,455 | CCOc1ccc(-c2cc(C(C)(C)C)cc(N)c2O)c(OC)c1 |
166,526,696 | CN(C(=O)c1cc2cc(F)c(F)cc2[nH]1)[C@H]1CCCc2[nH]c(=O)c3cc(F)c(F)cc3c21 |
20,672,005 | C=C(C)OC(=O)/N=C(\N)c1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCc3nn(CC(=O)OCC)cc3C2)cc1 |
136,879,593 | COc1ccc(/N=C/c2c(C)[nH]n([C@H]3CCS(=O)(=O)C3)c2=O)cc1 |
142,340,912 | CC.CC.[H]/N=C(/C=C(/[C@H]1CCCN(C(=O)C2=CNC3CCCCN23)C1)N(CC)/N=C\N)C(F)F |
46,388,746 | CC(C)CNC(=O)c1cccc(Oc2ccnc(-c3ccc(F)cc3)n2)c1 |
95,709,417 | CN(C)[C@H]1CCN(c2cc(-c3ccccc3F)nc3ccnn23)C1 |
71,165,293 | COC(=O)c1cc2c(cc1F)c1cccc3c1c([n+]2C)-c1cc(F)ccc1O3 |
88,240,819 | CCNC(OC)[Sn](Br)(Br)Br |
1,441,102 | Cc1nc2cc(-c3ccc(Cl)cc3)nn2c(NCC(C)(C)CN(C)C)c1C |
40,075,714 | CC(=O)Nc1ccc(CC(=O)N(C)[C@@H](C)c2ccc(F)cc2)cc1 |
68,630,973 | FC(F)(F)Oc1ccc(Cc2ncccn2)cc1 |
163,483,502 | CCCCCCCCC1(CCCCCCCC)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5cccc6c5c5ccccc5n6-c5ccccc5)c5oc6ccccc6c5c3-4)c3c(C)cc(C)cc3C)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(CCCCCCCC)CCCCCCCC |
163,382,696 | COC(=O)c1ccc2nc(N3C(=O)C4=C(CCC=C4)C3=O)c3c(c2c1)COC3COCc1ccccc1 |
125,827,566 | C[C@H]1CCCC[C@@H]1N1C(=O)/C(=C/c2cn(C)c3ccccc23)SC1Nc1ccccc1 |
68,441,285 | NCCCC[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O |
164,857,343 | CCc1cc(C#CC2CC2)ccc1-c1cn(C[C@H]2CCCCO2)nn1 |
125,947,820 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc(OC)c3OCc3ccccc3F)c(=O)n2[C@@H]1c1ccccc1OC(C)C |
125,096,595 | CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccccc1 |
29,494,337 | Cc1nn([C@H]2CCS(=O)(=O)C2)c2nc(C3CC3)cc(C(=O)O[C@@H](C)C(=O)NCc3ccccc3)c12 |
57,967,241 | CC1(n2cccc2)CC(=O)NC1=O |
126,108,112 | CCN(CC)C(=O)C1=C(C)N=c2s/c(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2[C@H]1c1ccccc1OC |
118,606,523 | Cc1ccccc1Oc1ccc2c(c1)CCCC2CNc1cnccc1C(=O)O |
124,038,385 | Cc1cnn(CCC(=O)NC2CCN(c3ccc(=O)n(C)n3)CC2)c1 |
161,852,095 | C1CCNCC1.O=C(O)/C=C/C=C/C=C/c1ccc2c(c1)OCO2 |
53,012,967 | Cc1cccc(-c2nnc(-c3nc(NCCCN4CCCC4=O)c4ccccc4n3)o2)c1 |
11,362,631 | Cc1cccc(/C=N/Nc2cc(N3CCOCC3)cc(OCCNC3CCCCC3)n2)c1 |
166,538,288 | CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc3ncnc(Nc4ccc(OCC5CCOCC5)c(Cl)c4F)c3n2)C1 |
156,401,159 | Cc1nc(-c2nnn(C)c2Cn2nnc(S(C)(=O)=O)n2)ccc1OC1CCC[C@H](C(=O)O)C1 |
166,832,063 | C=CN/C(=C/N)CC |
144,845,942 | C=C/C=C(C(=C/C)\OC)/N(CCC/N=C/N)CCNc1ccc(F)c(C)c1 |
69,105,924 | Cc1ccc(C[C@H](NC(=O)C(N)=O)c2ccccc2)cc1 |
155,332,983 | COc1cccc(C2CCCN2C(O)C(C)(C)Oc2ccc(Cl)cc2F)c1 |
142,804,531 | C=C(NO)c1cnc(N2CCN(Cc3ccc4c(c3)=CCCC=4)CC2)nc1 |
143,408,967 | CC.CC(=O)N1CCC(F)C1 |
2,146,020 | O=C(O)CCNC[C@@H](O)Cn1c2ccccc2c2ccccc21 |
124,386,647 | CN(C)C[C@H]1Cc2cccc3c2N(C1)c1ccccc1S3 |
90,215,602 | CNCCCC[C@@H](NC(=O)C(N)CCCCN)C(=O)NCCOCCOC |
25,175,252 | CC(C)(C)OC(=O)N1C2CCC1CC(n1ncc(COc3ccc(-n4cnnn4)nc3)n1)C2 |
9,845,844 | O=C(O)c1cccc(CC2CCCC=C2c2nc(-c3ccccc3)c(-c3ccccc3)o2)c1 |
44,319,538 | Nc1nc2c(nnn2CCc2ccccc2)c2nc(-c3ccco3)nn12 |
42,399,538 | O=C(NCc1ccccc1Cl)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 |
25,793,748 | CCn1nnc2c(N3CCN(C(=O)C45CC6CC(CC(C6)C4)C5)CC3)ncnc21 |
92,413,065 | C[C@@H]1CCc2noc(C3CCN(C(=O)Cn4ncc5ccccc5c4=O)CC3)c2C1 |
158,309,682 | CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(C#Cc2cn(CCO)nc2-c2cc(Cl)ccc2O)cc1.CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccccc1)C(=O)O.O=C(Nc1ccc(C#Cc2cn(CCO)nc2-c2cc(Cl)ccc2O)cc1)[C@H]1CCCCN1 |
56,815,805 | COCCN(CC(N)=O)Cc1ccccc1C |
44,381,879 | [H]/N=C(\N)c1ccc(C(=O)N[C@H](c2ccc3ccccc3c2)C(C)(C)C(=O)N2CCC(CC(=O)O)CC2)cc1 |
154,647,109 | C1=c2c(n(-c3ccccc3)c3ccc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5c4oc4ccccc45)cc23)=CCC1 |
90,461,668 | NC(=O)c1ccc2cc3n(c2c1)C1(C=NC3)CCC1 |
141,442,534 | CCCc1nn2c(-c3cccc(C)c3)cc(-n3cccc3)nc2c1-c1ccc(C)cc1 |
77,107,280 | C[C@@H](OC(=O)Nc1c(-c2cc3sc(-c4ccc(CC(=O)O)cc4Cl)cc3s2)cnn1C)c1ccccc1 |
87,890,351 | CCOC(=O)N1c2cc(OC)c(OC)cc2[C@@H]([C@H](O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C[C@@H]1C |
126,659,631 | Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1C(=O)CSCc1ccccc1 |
7,911,277 | Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(C)c(C)cc3O)CC2)cc1C |
87,530,165 | O=C(NO)[C@H]1CC(Oc2ccccn2)CC[C@@H]1C(=O)N1CCC(c2ccccc2)CC1 |
141,012,587 | COc1cc(CNc2ncc3ncn(C4CCCC4)c3n2)cc(OC)c1OC |
21,266,238 | COC1(c2cccnc2)CC2CCC(C1)N2C |
155,355,246 | CCC(C)c1ccc(C(=O)C(=O)NCc2scc3c2CN(C(CCC=O)C(=O)NC)C3=O)cc1 |
11,142,085 | C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Cl |
58,124,522 | CC(C)(C)[C@H](NC(=O)c1nn(Cc2ccc(F)cc2)c2c(F)cccc12)C(=O)NCCN1CCNC(=O)C1 |
2,420,366 | COc1cccc(NC(=O)[C@H](C)OC(=O)c2ccc(NS(=O)(=O)c3ccc(F)c(F)c3)cc2)c1 |
142,732,089 | Cc1ccc(S(=O)(=O)n2cc(-c3cc(F)ccc3-c3ccccc3)nn2)cc1 |
124,860,448 | COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)N[C@@H](CO)c3ccccc3)C2=O)cc1 |
18,343,102 | CCC(COC(N)=O)OC(=O)NCc1cccc(NC(=O)Nc2ccc(-c3cnco3)c(OC)c2)c1 |
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