CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
41,166,905 | COc1ccc(NC(=O)[C@@H](c2ccccc2)N2CCN(c3ccccc3OC)CC2)cc1Cl |
143,006,667 | C=C.C=C(C)/C=C\C.CC.CC |
100,677,893 | CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccc(C)cc1)C(=O)CSCc1cc(C)cc(C)c1 |
163,675,325 | CC1(C)C#CC(C)(C)CS(=O)(=NC(=O)ON2C(=O)CCC2=O)C1.[H]N=S1(=O)CC(C)(C)C#CC(C)(C)C1 |
155,594,299 | CCOc1ccc(-c2nc(C(=O)OCc3ccsc3)cs2)cc1 |
9,004,712 | C[C@H](c1ccccc1)N1C[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)CC1=O |
124,211,069 | CN(C)Cc1cccc(CNC(=O)c2cncnc2)c1 |
72,853,279 | CN(C)C(=O)N1C[C@@H]2CC[C@H](C1)N(C(=O)CCc1cnn(C)c1)C2 |
166,051,275 | Cc1ccc2c(oc3c(-c4ccc(C5CCCCC5)c5c4CCCC5)c(C#N)ccc32)c1-c1cc(CC(C)(C)C)cc[n+]1C |
169,905,283 | C=C(C)C(=O)OCCOC(=O)C(C)CC1(CC(C)C(=O)OCCOC(=O)C(=C)C)c2cc(C)c(C)cc2-c2cc3ccccc3cc21 |
129,106,790 | CCOC(O)C(=O)Cc1ccc2ccccc2c1 |
161,005,770 | CC(C)[C@@H](N)CC(=O)Cc1ccc(-c2cnc3cnc(C(=O)N(C)c4ccc(C#N)cc4)cn23)cc1 |
117,933,777 | CCCC12COC(c3ccc(-c4ccc(C(F)(F)Oc5cc(F)c(O/C=C/C(F)F)c(F)c5)c(F)c4)cc3)(OC1)OC2 |
88,358,529 | CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3c(NC(C)=O)c(OCCCCCC)c(OCCCCCC)cc3c2cc1OCCCCCC |
159,059,148 | O=C(c1cccc(-c2nc3ccccc3[nH]2)n1)N1CCCCC1.O=C(c1cccc(-c2nc3ccccc3[nH]2)n1)N1CCN(C(=O)c2cccc(-c3nc4ccccc4o3)n2)CC1.O=C(c1cccc(-c2nc3ccccc3o2)n1)N1CCCCC1.O=C(c1cccc(-c2nc3ccccc3o2)n1)N1CCN(C(=O)c2cccc(-c3nc4ccccc4o3)n2)CC1.O=C(c1cccc(C2=Nc3ccccc3C2)n1)N1CCN(C(=O)c2cccc(C3=Nc4ccccc4C3)n2)CC1 |
88,461,817 | CCCCCCCCCCCC(Cl)C(=O)OCSCCCC |
60,011,297 | COc1cc(C(C)OC(=O)C(C)C)c([N+](=O)[O-])cc1C |
136,130,023 | COC(=O)c1cnn(-c2ccccn2)c1/N=N/c1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12 |
141,202,977 | COC1=CC([N+](C)(C)C)C(=C=O)C=C1 |
57,906,497 | NCc1cc2ncc(N3CCS(=O)(=O)CC3)n2cc1-c1ccc(Cl)cc1Cl |
20,946,914 | Cc1nn(-c2ccc(N3CCCCC3)nn2)c(C)c1CCC(=O)NCCCc1ccccc1 |
23,319,409 | CCc1ccc(Cc2cc(C)c(O)c(Cl)c2)cc1 |
59,170,241 | O=C(c1cnoc1-c1ccc(C(F)(F)F)cc1)N1CCSC(c2cccnc2)C1 |
71,414,149 | Cc1cc(COc2ccccc2C(=O)O)c(COc2ccccc2C(=O)O)cc1C |
121,275,804 | CNC(=O)c1ccc(Nc2cc(-c3ccc4cn(CCN(C)C)nc4c3)nc(N3CCOCC3)n2)cc1 |
67,481,172 | CN1C(=O)C=C[C@@]2(C)C1CC[C@@H]1[C@H]2CC[C@]2(C)C(NC(=O)Cc3ccc(C(F)(F)F)cc3)CC[C@@H]12 |
157,855,536 | CC(C)(CC1(C(F)(F)F)CO1)c1cc(S(C)(=O)=O)cc2c1OCC2.CSc1cc2c(c(C(C)(C)CC3(C(F)(F)F)CO3)c1)OCC2 |
87,250,177 | CC1(C)SC(S(=O)(=O)c2ccccc2)NC1C(=O)NC(CNC(=O)NCc1c(F)cccc1F)C(=O)O |
126,432,342 | C[C@H](CNC(=O)c1cc(-n2cccn2)ccc1Cl)n1ccnc1 |
157,360,767 | CCN(CC)CC(C)C(OC(=O)c1ccc([N+](=O)[O-])cc1)(c1ccccc1)c1ccccc1 |
134,359,134 | c1ccc2c(c1)[nH]c1c3sc4ccccc4c3c3c4ccccc4c4ccccc4c3c21 |
137,093,719 | CCOc1cc([C@@H]2CC(=O)Nc3ncnn32)ccc1OCC(=O)Nc1cccc(C)c1 |
136,905,088 | CCOc1cc(/C=N\NC(=O)c2cc(Br)ccc2OC)cc(Br)c1O |
153,464,537 | Cc1ccc2c(oc3cc(F)ccc32)c1-c1n(-c2c(-c3ccccc3)cccc2-c2ccccc2)cc[n+]1C |
118,875,063 | FC(F)(F)c1ccccc1Oc1nccc2ccccc12 |
153,919,239 | CCCN(CCC)N(C(C)C)C(C)(C)N(CC)CC |
162,281,667 | CC(C)N1CC(C)(C)[N+]2(CCCC2)C1.CC1C(C)[N+]2(CCCC2)CN1C.CCN1CC(C)(C)[N+]2(CCCC2)C1.CCN1C[N+]2(CCCC2)C(C)C1C.CCN1C[N+]2(CCCC2)CC1(C)C.CN1CC(C)(C)[N+]2(CCCC2)C1.CN1C[N+]2(CCCC2)CC1(C)C |
70,926,915 | COC(=O)Cn1cc(C(=O)O)c2cc(Cl)ccc21 |
153,889,871 | CC(C)(C)OC(=O)c1cc(OC2=C([N+](=O)[O-])C(Cc3ccccc3)=NC(S(C)(=O)=O)N2N)ccc1C#N |
117,899,092 | O=C1NC[C@]2(C[C@H]3CC(F)(F)CC[C@@H]3[C@H]2/C=C/c2ccc(-c3cccc(F)c3)cn2)O1 |
135,910,293 | CN(Cc1c(F)cccc1Cl)C(=O)c1cc(-c2ccnn2-c2ccccc2F)c(O)cc1O |
167,241,884 | Oc1cc(-c2nc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4C[C@H](F)C5)cc3s2)c2c(F)c(F)ccc2c1 |
136,013,055 | C/C(=N\NC(=O)c1ccccc1Br)c1cc(F)cc(F)c1O |
70,820,561 | CC(=O)CC1=CCN(Cc2ccccc2)C1=O |
153,622,948 | CNC(=O)/C(=C1/CCCN1)N1CCC(=O)NC1=O |
137,079,057 | CCOc1cc(/C=N\NC(=O)C(=O)NCCCOC(C)C)ccc1O |
125,489,072 | COc1ccc2c(c1)[C@@H]1CC(=O)CC[C@H]1CC2 |
82,490,918 | Cc1nc2ccc(CC(N)=O)cc2o1 |
132,002,331 | CC(S)N1CCc2c(I)nn(I)c2C1 |
140,430,322 | CC1CCC(N)C(N)C1C1CCCN1C |
89,273,482 | CCCCN(C)C(=O)C1CCCN1C(=O)/C(C)=C/C(C(C)C)N(C)C(=O)CNC=O |
20,617,528 | COC(=O)/C(=C/c1ccc(C(=O)OC)cc1)CNC(Cc1ccccc1)C(=O)OC |
153,839,709 | O=C(Nc1ncn2c(C(F)(F)F)csc12)c1ccccc1CO |
100,204,119 | CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccccc1Br)S(C)(=O)=O |
57,940,738 | O=C(Nc1ccc(-n2ccc3cc4c(cc3c2=O)NCN4)nc1)NS(=O)(=O)c1ccc(F)s1 |
125,648,529 | CC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1Cl |
57,018,533 | CC=CC[N+](CCO)(CCO)CCO |
144,581,422 | BrCC1COCO1.Clc1ccc(-c2cn[nH]c2)nn1 |
58,237,849 | O=C(C/C(=N\CC(=O)c1sc2cc(F)ccc2c1Cl)C(F)(F)F)c1cc2ccccc2s1 |
71,459,738 | O[C@H]1[C@@H](O)CN[C@@H]1CCNc1ccccc1 |
162,732,128 | CC(C)c1nn(CC(=O)NC(/C=C\N)=N/C2CCC2)c(=O)c2ccc(Br)cc12 |
151,188,294 | Cc1cccc(-n2c(=O)[nH]c(=O)n(-c3ccc(Oc4ccccc4)c(Cn4cnc(F)c4)c3)c2=O)c1 |
70,429,633 | CCNC1CCCc2c1c(C)c1ccccn21 |
18,644,623 | CCCCCCCCCCC1CCC(c2cnc(-c3ccc(C4CCC(C#N)(CCCC)CC4)cc3)nc2)CC1 |
70,640,675 | CC(C)(C)[C@H](NC(=O)C1=C(Cl)CC(N)C=C1)C(=O)N1CCCC1 |
58,325,272 | N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3C[C@H](C1)C(NC1CCN(C(N)=O)CC1)[C@@H](C3)C2 |
4,783,781 | O=C(COc1cc(F)ccc1[N+](=O)[O-])c1ccc2c(c1)OCO2 |
153,605,752 | CC.CCc1coc(-c2cc(O)c(C(=O)Nc3ccc([N+](=O)[O-])cc3Cl)cc2Cl)c1 |
138,610,300 | CC(=O)NCc1cc2nccc(-c3cc(Cl)cc(C)c3O[C@@H]3CNC[C@@H]3F)c2s1 |
144,094,203 | CC1CC(Oc2cc3ccccn3n2)=NO1.FC(F)(F)Oc1ccccc1 |
62,947,893 | Cc1cccc(N(C)C(=O)c2ccccc2)c1 |
90,096,593 | Cc1cc(-c2nccc3nc(-c4c(Cl)cccc4Cl)sc23)ncn1.NN |
95,063,596 | CCOC(=O)c1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cc(C(=O)OC)n(C)c2)cc1 |
16,329,340 | CCOc1ccc(NC(=O)CN(C)c2cnn(-c3nc4ccccc4[nH]3)c(=O)c2Cl)cc1OCC |
163,848,976 | C=CC/C(=C\CC(C)C)C(F)(F)F |
59,605,552 | CC(C)(C)N1CCN(Cc2nc3c(N4CCOCC4)nc(Cl)nc3n2C2CCCCO2)CC1 |
71,796,107 | O=C(COc1ccccc1F)N(CC(F)(F)F)C1CCOCC1 |
25,610,129 | Cc1cc(C)nc(NNC(=O)c2ccccc2SCc2c(C)noc2C)n1 |
145,266,329 | CC12CCCCC1CCC1C2CC(=O)OC2(C)C(CCCC(=O)O)CCC12.CN |
99,838,352 | CC(C)=CCC[C@@H](C)CCN1CCN([C@@H]2CCS(=O)(=O)C2)CC1 |
3,223,617 | COCCCNC(=S)N1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1 |
139,824,116 | NCC=CC(=O)OC(COCc1ccccc1)C(=O)N1CCN2C(=O)N(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1 |
46,255,643 | CN(CC(=O)Nc1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 |
143,301,167 | C=C/C=C(\C=C/C)c1csc(C(=O)NS(C)(=O)=O)n1 |
118,949,069 | OC1(c2cc(OCc3ccccc3)cc(N3CCOC3)n2)COC1 |
66,678,720 | CN(c1ccccn1)c1ccc2cc[nH]c2n1 |
143,492,530 | CC.c1ccc2c(c1)C1COCC2OC1 |
1,284,604 | O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccc(-c2ccc(Cl)cc2)o1 |
137,168,765 | Cc1cc(O)c(C2=Nc3ccccc3S[C@@H](c3cccs3)C2)c(=O)o1 |
88,558,631 | C[C@H](CO)Cc1c(F)c(F)c(F)c(F)c1F |
11,083,834 | C=C(C=O)OCC |
117,601,257 | COc1cc(-c2c[nH]n(-c3ccc(C(=O)NC(C)C)cn3)c2=O)ccn1 |
57,784,884 | COc1ccc(N2C(=O)[C@](C)(OCc3ccccc3)[C@@H]2CF)cc1 |
100,507,137 | COc1ccc(-c2cnc(-c3ccccc3C(=O)Nc3ccccc3F)o2)c(OC)c1 |
158,267,789 | C=C(c1ccccc1)c1nc(-c2ccc(O)cc2)cnc1NC(=O)Cc1ccc(O)cc1.O=C(Cc1ccc(O)cc1)Nc1ncc(-c2ccc(O)cc2)nc1-c1cccc2ccccc12.O=C(Cc1ccc(O)cc1)Nc1ncc(-c2ccc(O)cc2)nc1-c1ccccc1.O=C(Cc1ccc(O)cc1)Nc1ncc(-c2ccc(O)cc2)nc1/C=C/c1ccccc1 |
68,072,278 | CC(=O)c1c(C2CCN(C(=O)c3ncccc3N)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N |
35,355,769 | Cc1ccc(-c2cnc(CCC(=O)N[C@H](C)c3cccnc3)o2)cc1C |
91,833,678 | CC(C)c1nc(CN(C)CCCC(=O)Nc2ccc(C#N)cc2)cs1 |
117,872,481 | Cc1ccc(-c2noc([C@@H]3CCCN3C(=O)c3cc(C)ccc3-n3nccn3)n2)c(C)c1 |
146,253,073 | CCC(O)CNc1ccc2nc(-c3ccc(-c4ccc(NC)nc4)cn3)sc2c1 |
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