CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
161,007,444 | CC(C)N(C(=O)c1ccc(Br)cc1F)c1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.CC(C)Nc1cc(F)c(Oc2ncc(Cn3nccn3)cc2C(F)(F)F)cc1C(=O)O.O=C(Cl)c1ccc(Br)cc1F.O=C(O)c1ccc(Br)cc1F |
154,549,106 | CC(C)OCC1CC2CC1C1C3CC(CC3O)C21 |
164,152,077 | c1ccc(-c2cc3ccccc3n2-c2ccc(-c3ccc(-n4c5ccccc5c5c6c([nH]c54)-c4ccccc4C64c5ccccc5-c5ccccc54)cc3)cc2)cc1 |
2,274,313 | CC(C)COc1ccc(-c2nc3s/c(=C\c4cccc(Br)c4)c(=O)n3n2)cc1 |
148,502,609 | C=CC1=C(/C=C(\C)O)CC[C@H](c2ccccc2)[C@@H]1c1ccc(OCCN2CCCC2)cc1 |
58,077,557 | O=C(CC(c1ccc([N+](=O)[O-])cc1)S(=O)(=O)O)c1ccccc1 |
155,397,892 | FC1(F)CN(C2COC2)CCC1n1nc2c(c1Cl)Nc1ncc(Cl)c(n1)NCCCO2 |
58,901,344 | CC(C)C(=O)CCCNC(=O)OCC1=CN2C(=O)C(CC(=O)Cc3cccs3)C2[S+]([O-])C1 |
89,388,269 | CC(C)O/C(=C/c1ccccc1)[Si](C)C |
126,264,961 | CCCCc1ccc(NC(=O)c2ccc3c(c2)[C@@H]2[C@H]4CC[C@@H](C4)[C@H]2[C@H](c2ccccc2)N3)cc1 |
156,764,059 | COc1cccc(C(O)CC(F)(F)C(F)(F)C(F)(F)F)c1 |
68,310,427 | COC[C@H]1CN(c2ncc(-c3cccc(CO)c3F)cn2)CCO1 |
69,167,551 | CC1(C)c2ccc(F)cc2S(O)(O)c2cc(S(=O)(=O)NC3CCN(CC(N)=O)CC3)c(Cl)cc21 |
141,193,529 | Nc1nc(Oc2ccc(F)c(C(F)(F)F)c2)nc2nc[nH]c12 |
166,697,571 | COc1ccc2[nH]c3c(c2c1)C[C@@]1(C)C(=O)N(CCCN2CCOCC2)C(=O)CCC1[C@@H]3c1cccc(O)c1 |
14,327,498 | CCOC/C(=N\c1ccc(Cl)cc1C(F)(F)F)n1ccnc1 |
68,065,717 | O=C(NC1CCN(CCCCC2c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1 |
144,614,763 | CCC1(CC)c2cc(N(c3ccc4c5ccccc5n(CC(C)C)c4c3)c3cccc(-c4ccccc4C)c3C)c3ccccc3c2-c2cc(C3=C(C)CC=C3)cc(-c3ccccc3)c21 |
60,096,624 | CCOC(=O)Cn1nc(C(C)C)c(Cc2cc(Cl)cc(Cl)c2)c1OCc1ccc(O)cc1 |
69,252,128 | CC(c1ccccc1)(c1ccccc1)N(CCCOc1ccc(Cl)c(N)c1)Cc1cccc(C(F)(F)F)c1Cl |
162,266,934 | Cc1cnc(C)[nH]1.Cc1cnc(C)s1.Cc1csc(C)n1.Cc1nnc(C)s1.[B].c1ccccc1.c1ccccc1 |
69,161,557 | O=C(Nc1cnc(NC(=O)c2cccc(C(F)(F)F)c2)nc1)c1ccccc1 |
160,437,684 | CCC1OC(OCCCCCCNC(=O)[C@H](CCCCNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC(=O)CCCCC2SC[C@@H]3[C@H]2NC(=O)N3C(=O)c2ccc(C(C)(C)C)cc2)CC1OP(OCCC#N)N(C(C)C)C(C)C |
126,742,371 | COC(=O)c1cc(N2CCC(OCC(C)C)CC2)c2c(C(C)C)nn(-c3ccc(F)cc3)c2n1 |
67,050,437 | CCC(CC)COc1cc(Cl)ccc1-c1nc2cc(F)c(F)cc2n1Cc1ccc(C#N)cc1F |
98,138,302 | Cc1nnn(C23C[C@H]4C[C@@H](CC(C(=O)N5CCCN(c6ccccn6)CC5)(C4)C2)C3)n1 |
140,307,247 | COC(=O)Cn1nnc(-c2ccnc(-c3ncn(Cc4ccccc4Cl)c3-c3ccc(F)cc3)c2)n1 |
96,100,329 | Cc1nc([C@H]2CN(C(=O)c3c(C)noc3C(C)C)CCO2)n[nH]1 |
70,359,795 | CCCC[C@H]1c2cc(O)c(CCC)cc2O[C@H]1CCO |
95,242,425 | N#C[C@H](/N=N/c1ccc([N+](=O)[O-])cc1)C(=O)NNC(=O)c1cccnc1 |
96,010,380 | CC[C@@H](C)N(C)C(=O)[C@H]1CC(c2cccc(F)c2)=NO1 |
975,351 | CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(OC(C)C)c(OC)c1 |
156,822,055 | C[C@@H](NC(=O)OC(C)(C)C)c1ccc(S(=O)(=O)Cl)cc1 |
93,488,925 | Cc1cc(N(CC(=O)NC[C@@H]2CCCO2)C(=O)CCC(=O)NCc2ccc(F)cc2)no1 |
59,823,214 | Cc1cc2c(F)c(Oc3ccnc(Nc4cccc(NS(C)(=O)=O)c4)n3)ccc2[nH]1 |
100,390,205 | COc1ccc(OCc2cc(C(=O)Nc3cccc(NC(C)=O)c3)ccc2OC)cc1 |
169,311,010 | O=C1CCC(N2Cc3cc(N4CCN(C(=O)c5ccncn5)CC4)c(F)cc3C2=O)C(=O)N1 |
141,502,095 | COc1cc(C/C=C2/C(C)=C(CC(=O)Nc3ccc(F)cc3)c3cc(F)ccc32)cc(OC)c1O |
87,515,480 | CCN(c1ccccc1)c1cncc(-c2cccc(/C=C3/SC(=O)NC3=O)c2F)n1 |
155,520,425 | CC(=O)OC[C@H]1O[C@@H](CC(=O)CC2(O)C(=O)N(Cc3ccc(F)cc3)c3ccc(Cl)cc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |
68,141,983 | CCCCOC(=O)C1=C(O)c2ccc3ccccc3c2S(=O)(=O)N1C |
157,376,776 | CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)C(C[S@@+]([O-])c3[nH]c4cc(OCCC(C)(C)SSCCCC(=O)OC(C)(C)C)ccc4c3C2)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)C2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3CC(O)CN3C(=O)[C@H](CC(N)=O)CC(=O)C(C[S@@+]([O-])c3[nH... |
124,119,073 | C=CC(=O)N1CCC[C@@H](Cn2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1 |
88,924,020 | CCCCCCCCC(O)(CCO)CCCC |
22,551,454 | Cc1ccc(NC(=O)CCS(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)c(Br)c1 |
23,937,004 | Cc1cc(Cl)ccc1NC(=O)CN(Cc1ccc(F)cc1)S(=O)(=O)c1ccccc1 |
3,131,887 | CCOC(=O)c1cc(CC)sc1NC(=O)c1ccc(N2CCC(Cc3ccccc3)CC2)c([N+](=O)[O-])c1 |
66,935,039 | CN1C(=O)Cc2cnc(Nc3ccc(C(=O)N(CCC#N)C4CCCC4)cc3)nc2-c2ccccc21 |
23,616,534 | CC(C)Cn1ccc(OC(=O)N(C)C)n1 |
162,362,994 | CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5ccc6c(c5)oc5c(-c7ccccc7)cccc56)n4)c3cc21 |
53,533,060 | Cc1cnc(SCc2nc3ccccc3s2)nc1 |
117,654,042 | Brc1ccccc1-c1cccc2c1oc1c2ccc2c1c1ccccc1n2-c1ccccc1 |
17,764,566 | COc1ccccc1Oc1c(C(C)(C)C)cc(N2CCN(C=O)CC2)c(S(=O)(=O)Nc2ccncn2)c1OCCCO |
161,130,749 | CCCCC(N)C(=O)OCC.CCCCOC(=O)C(CO)NP(C)(=O)NC(CO)C(=O)OCCCC.CCOC(=O)C(C)NP(C)(=O)NC(C)C(=O)OCC.CCOC(=O)C(C)NP(C)(=O)O.CCOC(=O)C(C)NP(C)(=O)OCc1ccccc1.CCOC(=O)C(Cc1ccccc1)NP(C)(=O)NC(Cc1ccccc1)C(=O)OCC.CCOC(=O)C(N)Cc1ccccc1.CP(=O)(Cl)Cl.CP(=O)(O)O.CP(=O)(O)O.CP(=O)(O)OCc1ccccc1.CP(=O)(OCc1ccccc1)OCc1ccccc1 |
118,422,725 | O=C(O)c1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cc(C(=O)O)cc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1 |
243,238 | COC(=O)C12C=CC(CC1)C(C#N)(C#N)C2(C#N)C#N |
145,951,881 | CCOC(=O)CSC(SCC(=O)OCC)=C(C#N)C(=O)Nc1sc2c(c1C(=O)OCC)CCCC2 |
21,522,339 | CCNC(=O)Nc1cc(Cl)c(Sc2ccc(C#N)cc2Cl)c(Cl)c1 |
166,087,432 | COC(=O)c1ccc(O[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(-c2cnn(C)c2)c1 |
88,690,912 | COC(=O)/C=C/c1ccc(CC(C)NCC(O)c2occ3ccccc23)cc1 |
137,636,723 | O=C(/C=C/c1cccc(C(F)(F)F)c1)N1CCC=CS1(=O)=O |
117,922,139 | CCS(=O)(=O)c1ccc(Cl)cc1Cn1c(=O)[nH]c2c(Cl)c(CN3CC[C@H](NC(C)=O)C3)c(C(F)(F)F)cc2c1=O |
146,305,479 | Cc1ccn(-c2ccc(Nc3ncc(-c4ccc(Cl)c(O[C@@H](C)Cn5cnnn5)c4)cn3)cc2)n1 |
100,735,203 | O=C(NCCCn1ncccc1=O)c1ccnc(O[C@H]2CCSC2)c1 |
10,236,846 | COc1c([N+](=O)[O-])ccc(C=O)c1-c1c(C)c(OC)c2ccccn12 |
23,363,308 | O=C(OC1OCCS1)c1ccccc1 |
18,573,520 | CCC(=O)N(C)C1CCS(=O)(=O)C1 |
89,747,648 | c1ccc(-c2cc(-c3ccccc3)cc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c3ccc4c(c3)C3(c5ccccc5-c5ccccc53)c3ccccc3-4)c2)cc1 |
87,804,749 | CC(C)N1N=CN(Cl)C1Cl |
149,480,739 | CN(c1cc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1Cl)C(O)C(F)(F)F |
5,414,344 | CSc1ccc(/C=N/NC(=O)CNc2ccc(C)cc2)cc1 |
678,148 | Cn1c(=O)[nH]c(=O)c2[nH]c(N(CCO)Cc3ccccc3)nc21 |
2,325,968 | CCn1c(C)nc2cc(C(=O)NNC(=S)Nc3ccc(Cl)cc3Cl)ccc21 |
88,762,231 | CCCCCCCCCCCC(C)Nc1ncc(C#N)c(/C2=C/CCCCCCC2)n1 |
162,686,506 | C[C@@H]1c2nnc(-c3nc4cnc(Cl)cc4s3)n2CCN1C(=O)c1ccc(Cl)cc1 |
158,790,330 | C.CC(C)(C)OC(=O)N1CC(CN(Cc2ccc(O)cc2F)C(=O)c2cc(Br)[nH]n2)C1.CC(C)(C)OC(=O)N1CC(CN)C1.CC(C)(C)OC(=O)N1CC(CNCc2ccc(O)cc2F)C1.O=C(O)c1cc(Br)[nH]n1.O=C(c1cc(Br)[nH]n1)N(Cc1ccc(O)cc1F)CC1CNC1.O=Cc1ccc(O)cc1F.[B] |
92,679,910 | O=C(CCSCc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 |
6,049,886 | CCOC(=O)C1CCCN(c2nc3c(C)cccn3c(=O)c2/C=C(\C#N)C(=O)NCc2ccccc2)C1 |
25,582,315 | Cc1ccc(S(=O)(=O)N2CCN(C(=O)[C@@H](CC(C)C)NC(N)=O)CC2)cc1 |
143,740,304 | CC1=C(C(=O)NNC(=O)c2ccccc2)C(c2cccc3ccccc23)n2nnnc2N1.[H][H].[H][H] |
126,623,739 | COc1ccc(Cn2c(=O)n(CC(=O)O)c3ccc(Br)cc32)cc1 |
125,768,464 | COc1cc(/C=N\NC(=O)c2ccco2)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 |
70,418,819 | O=C1CN(c2[nH]c3cccc4c3c2C[C@H]2NCCCC42)CCN1 |
58,222,639 | Cc1cccc2c1C(=O)N(CC(=O)CO)C2 |
126,536,868 | CC(Cc1c[nH]c2ccccc12)NC(=O)c1cnc(N2CC3CCC(C2)N3C)o1 |
142,999,381 | CCCC(CC)C1C=C(c2ccc(OCc3cc(N4CCCC4=O)ccc3N3CCC(C)CC3)cc2)N(C)c2cc(C(=O)N=O)ccc21 |
156,028,300 | CCOC(=O)CCC1OC(OC2C(OCCN)OC(CO)C(O)C2O)C(O)C(O)C1O |
141,787,776 | CC(C)OC1CC(=O)C[C@]2(I)CCC(C)C(C)[C@@]12O |
100,610,861 | CC[C@H](C(=O)Nc1nnc(SCC(=O)OC)s1)N(c1ccc(OC)cc1)S(C)(=O)=O |
69,933,368 | C[Si](C)c1[nH]nc2ccccc12.c1ccc2[nH]ncc2c1 |
167,028,503 | CC(N)OC(C)C1CC1 |
67,282,852 | O=C1Nc2ccc(Cl)cc2C(c2ccc(N3CC[C@@H](O)C3)nc2)=NC1Cc1ccccc1Cl |
53,828,292 | CCCCCC[C@H](C)OC(=O)c1ccc(-c2ccc(O)cc2)cc1 |
135,153,293 | CC(C)CN(c1ccc([C@H](C)CC(=O)O)cc1Nc1ccc(Cl)cn1)C1CCCCC1 |
129,406,740 | CCOC(=O)C[C@@H](O)c1ccc(O[Si](C)(C)C(C)(C)C)cc1 |
3,079,429 | O=P(O)(O)CC1CC(c2ccc(Cl)cc2)=NO1 |
25,672,893 | CC(=O)N1C=Cc2ccccc2[C@H]1CC(=O)Nc1cccc(C#Cc2cccs2)c1 |
158,872,136 | C=Cc1cc(C(=O)NCC23CC4CC(CC(C4)C2)C3)c(Cl)cn1.O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(Cl)ncc1Cl |
118,371,054 | CC(C)(C)c1cc(S(C)(=O)=O)sc1Cl |
76,902,612 | COc1cc2nc(C3CC3)nc(N3CCN(c4cccc(Cl)c4Cl)CC3)c2cc1OC |
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