CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
168,889,768 | CC.CCc1cc(C2CN(C)C2)ccc1Cl |
19,363,063 | COc1ccc(C2(O)OC(=O)C(c3cc(OC)c4c(c3)OCO4)=C2CC2CCCCC2)cc1C |
163,279,813 | O=C(NC12CC(n3cc(-c4ccc(OC(F)(F)F)cn4)cn3)(C1)C2)[C@H]1C[C@H](O)c2cc(C(F)(F)F)ccc2O1 |
156,018,933 | CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12 |
156,264,796 | COc1cccnc1C(F)(F)/C=C/C(=O)O |
163,284,765 | COCc1nn(Cc2cnc3c(c2)CN(C)CC32CC2)cc1C(=O)NCc1c(-n2cc(C)nn2)ccc(OC)c1F |
144,983,078 | C=CCC=C(F)/C(=C(\C)F)S(=O)(=O)C(C#N)C(=N/CC)/C(=C\N=C)[N+](=O)[O-].CC.CC(F)(F)C1CNCCO1 |
159,792,988 | CCCCNC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2)cc1N.CCNC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2)cc1N |
14,233,867 | CCCN1CCCC2c3nc(N)sc3CCCC21 |
90,238,017 | CC1CCC(Cn2cnc3cc(-c4nn[nH]n4)ncc32)CC1 |
118,536,131 | C(=Cc1ccccc1)CP(C1CCCCC1)C1CCCCC1 |
90,288,110 | [H]/N=C/C(Br)=C(\N)c1ccncc1 |
87,450,623 | CCO/N=C(/c1ccc(F)c(F)c1)c1ccc(CN2CCC(c3ccc4oc(=O)[nH]c4c3)CC2)cn1 |
140,220,404 | CCCCCCOc1ccc(-c2nnnc(-c3ccc(OCCCCCC)cc3)c2-c2ccc(OCCCCCC)cc2)cc1 |
170,979,760 | CN1C[C@@H](Nc2cnn(C)c(=O)c2Cl)C[C@@H](c2ccc(C(=O)N3CCC4(CC3)CCN(c3cc(C(F)(F)F)c(C5CCC(=O)NC5=O)cn3)CC4)cc2)C1 |
17,481,500 | COC(=O)c1c(CC(=O)Nc2ccc(F)cc2)[nH]c(C(C)=O)c1C |
100,409,026 | CC(C)CNC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Cc1ccc(Cl)cc1Cl |
156,938,577 | CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC(C)CC |
66,871,025 | O=C(NCCc1ccncc1)C1CC[C@@H]2CN1C(=O)N2OS(=O)(=O)O |
124,640,120 | C#C[C@@H](C)[P@@](=O)(OC)O[Si](C)(C)C |
170,593,595 | Cc1cn2nc(-c3cc(F)c4nc(NC5CCN(C6CCOC6)CC5)oc4c3)cc(C)c2n1 |
71,444,283 | CC=CCC(C)(CC=CC)CCCC |
23,508,528 | NS(=O)(=O)Oc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1 |
17,642,030 | COc1ccc(S(=O)(=O)N(C)c2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)cc1 |
99,846,981 | Cc1nsc(N[C@H]2CCC[C@H]2CO)n1 |
170,132,227 | C=C(Nc1ccccc1)/C(C)=c1\c(=C)[nH]c2ccccc12 |
53,911,589 | COCO[C@@H](CN1C(=O)c2ccccc2C1=O)c1cccc(Cl)c1 |
161,359,271 | Cl[Cu]Cl.Cl[Fe]Cl |
100,746,727 | COC(=O)c1ccc(C)c(NC(=S)N[C@@H](c2ccc(C)cc2C)C(C)C)c1 |
11,775,455 | Cc1cccc2c1N(C1CCN(S(=O)(=O)c3c(C)c(C)c(C)c(C)c3C)CC1)C(=O)OC2 |
9,839,523 | COc1cc2c(cc1OC)N(C(=O)C(C)C)CC(N(C)C)C2 |
129,544,384 | C[C@@H]1c2nc(CC(=O)NCc3ccco3)cn2CCN1C(=O)c1cccc(O)c1 |
139,297,176 | C=NC(/C=C(\NC)C(=O)NCC(O)CN1CCc2ccccc2C1)=N\C1CNC1 |
117,719,210 | OCc1cc(C2(c3ccc4c(c3)CCO4)CN3C=CC=CC3=N2)cs1 |
87,921,679 | CC1(OC(=O)C=S)C[C@@H](O)[C@H](CO)O1 |
142,212,601 | COC(=O)C(F)c1cn(S(=O)(=O)c2ccc(C)cc2)cn1 |
144,896,377 | c1ccc(-c2c3c(c(P(c4ccncc4)c4ccncc4)c4ccccc24)-c2cccc4cccc-3c24)cc1 |
45,806,776 | Nc1nccnc1C(=O)NCc1ccc(O)cc1 |
95,204,011 | Cc1cc(C[C@H](C)NC(=O)c2ccc3nc(C)[nH]c3c2)n[nH]1 |
165,162,630 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3-c3cnc4c(c3)C3(c5ccccc5-c5c3ccc3c5Oc5ccccc5N3c3ccccc3)c3cccnc3-4)n2)cc1 |
69,031,824 | C=CCNC(=O)Nc1sc2ccccc2c1C(=O)N1CCC([S+]([O-])CCCCC)CC1 |
169,905,830 | N#CC(C#N)=c1c2oc3c(C#N)c(P)ccc3c2c(=C(C#N)C#N)c2oc3c(C#N)c(F)ccc3c12 |
164,703,514 | NC(=O)c1c(CF)noc1[C@H](c1cn2ncc(CN3C[C@@H](C(F)(F)F)NC3=O)cc2n1)C1CCC(F)(F)CC1 |
88,283,371 | C=CCc1ccccc1C(=O)ONC(=O)CC1=CC(=NOC(O)CCCCC)C2C(=C1)C(C)(C)CCC2(C)C |
25,066,446 | Nc1nc(SCCC(=O)NCC(O)CO)nc(-c2c(Cl)cc3c4c(cccc24)COC3)n1 |
122,241,113 | COc1cc(OC)cc(-n2cc(CO)nn2)c1 |
142,232,874 | CC.O=[N+]([O-])c1ccc(F)cc1OCc1ccccc1 |
49,799,036 | NS(=O)(=O)c1ccc(Nc2nc(N3CCN(CCO)CC3)nc3nc[nH]c23)cc1 |
125,434,565 | CCN(CCOCC(=O)ON1C(=O)CCC1=O)c1ccc(C2=C(O)C(=C3C=CC(=[N+](Cc4ccccc4)Cc4ccccc4)C=C3)C2=O)cc1 |
17,977,721 | COc1ccc(C=O)c(Cl)c1CC(=O)O |
40,486,759 | O=C(NCCCn1ccnc1)[C@H]1CC(c2ccccc2Cl)=NO1 |
166,827,593 | O=c1[nH]cc(-c2cc(C3C[C@H]3c3ccc4cnn(CC(F)(F)F)c4c3)n3nccc3n2)c(=O)[nH]1 |
87,821,239 | CCCCCCCCC#CC1=C(c2cccc(CCCC)c2)[N+](=[N-])C(c2ccc(CCCCCCCC)cc2)=C1C=CCCCCCCCCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[CH2-]CCCCCCCCCCCCCCCCCCCCCC.[Ni+2] |
154,586,295 | O=P(c1ccccc1)(c1ccccc1)c1cccc2c3ccccc3c3nc4cc(P(=[Se])(c5ccncc5)n5c6ccccc6c6ccccc65)ccc4n3c12 |
125,700,558 | O=C(COC(=O)CCN1C(=O)[C@@H]2[C@H]3C[C@@H]([C@@H](Br)[C@H]3Br)[C@H]2C1=O)Nc1ccc(Br)c(Cl)c1 |
156,554,908 | CC(C)(C)c1ccnc(-c2c[nH]ccc2=O)c1 |
157,989,230 | O=C1C=CC(=O)N1c1cccc(N2C(=O)C=CC2=O)c1.O=Nc1ccc(O)cc1 |
68,344,431 | [H]/N=C(/O[C@H](/C=C/C)[C@@H]1CCCC[C@@H]1OCC)C(Cl)(Cl)Cl |
136,100,873 | COCCN(C)S(=O)(=O)c1ccc2[nH]c(-c3nc4ccccc4[nH]c3=O)c([N+](=O)[O-])c2c1 |
160,844,518 | CCOC(=O)C1(C)CCC(N=[N+]=[N-])CC1.CCOC(=O)C1(C)CCC(N=[N+]=[N-])CC1.CCOC(=O)C1(C)CCC(N=[N+]=[N-])CC1.CCOC(=O)C1(CC)CCC(N=[N+]=[N-])CC1.CCOC(=O)C1(COC)CCC(N=[N+]=[N-])CC1.CCOC(=O)C1CCC(N=[N+]=[N-])CC1.CCOC(=O)C1CCC(N=[N+]=[N-])CC1.CON(C)C(=O)C1(C)CC(N=[N+]=[N-])C1.CON(C)C(=O)C1(C)CC(N=[N+]=[N-])C1.CON(C)C(=O)C1(C)CCC(N=[N... |
137,376,532 | COC(=O)c1cn(C)c(=O)cc1C(F)(F)F |
161,299,704 | COc1c(-c2ccccc2NCCCCNc2ccccc2-c2cc(C)cc(-c3cccc4ccccc34)c2OC)cc(C)cc1-c1cccc2ccccc12.Cc1cc(-c2ccccc2N(C)CCCCN(C)c2ccccc2-c2cc(C)cc(-c3cccc4ccccc34)c2O)c(O)c(-c2cccc3ccccc23)c1.Cc1cc(-c2ccccc2OCCCCSc2ccccc2-c2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c(O)c(-n2c3ccccc3c3ccccc32)c1.Oc1c(-c2ccccc2)cccc1-c1ccccc1SCCCSc1ccccc1-c1cccc... |
66,846,243 | C/C(=C/C(=O)Oc1cccc(Oc2cccc(O)c2)c1)C(=O)O |
95,323,696 | O=C([C@H]1CC=CCC1)N1CCC[C@@H](CN2CCCCCC2)C1 |
58,439,588 | Cc1ccc(Cn2cnc(=O)c3cc(Oc4nccc(OCC(=O)O)c4C(F)(F)F)ccc32)cc1 |
168,980,807 | CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)[C@@H](F)c1ccc2sc(C(=O)N[C@H]3CCCC[C@H]4CC[C@@H](C(=O)N5C[C@H](c6cc[nH]c(=O)c6)[C@@H](C#N)C5)N4C3=O)cc2c1 |
171,099,253 | CCOC(=O)C(=O)NC(C(=O)c1ccc(C(F)(F)F)cc1)n1ccc2cccnc2c1=O |
141,467,187 | COc1cc(OC)c(C(C)C)cc1-c1nnc2n1-c1ccc(Br)c(F)c1CCC2 |
143,063,120 | c1cnc2c(n1)CCC1(CC1)C2 |
135,765,355 | Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c2c1/N=N/c1cc(Nc2nc(Cl)nc(Cl)n2)c(S(=O)(=O)O)cc1S(=O)(=O)O |
146,621,031 | COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OCc1ccc(N(C)C)cc1 |
159,712,643 | CC#N.CS(=O)(=O)c1cc(N)cc(S(C)(=O)=O)c1.CS(=O)(=O)c1cc([N+](=O)[O-])cc(S(C)(=O)=O)c1.CSc1cccc(SC)c1.ONOO.Sc1cccc(S)c1 |
157,465,691 | Brc1ccc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2c1)-c1cccc2cccc-3c12.Brc1ccc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2c1)-c1cccc2cccc-3c12.C1=Cc2cccc3cccc1c23.Nc1ccc(Br)cc1C(=O)O.O=C(Cc1ccccc1)Cc1ccccc1.O=C1C(=O)c2cccc3cccc1c23.O=C1C(c2ccccc2)=C2C(=C1c1ccccc1)c1cccc3cccc2c13.[H][H].[H][H].c1ccc(-c2oc(-c3ccccc3)c3ccccc23)cc1 |
89,323,799 | CC/C=C(/NC(=O)[C@@H]1C[C@@H](OC(=O)N2CCc3ccccc3C2)CN1C(=O)[C@@H](NC(=O)C(=O)Cc1ccccc1)C(C)C)C(=O)C(=O)NCC(=O)O |
145,031,183 | NOCCNC=O |
156,397,968 | CCn1nc(-c2ccc(C)cc2)c(O)c1-c1ccccc1 |
162,491,369 | O=C(O)c1cc(OC2CCCC2)c2cc(N3CCC4(CC3)CC(=Cc3c(-c5ccccc5C(F)(F)F)noc3C3CC3)C4)ccc2n1 |
135,212,440 | c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4nc5c6ccccc6c6c(-c7ccccc7)cccc6n5c43)n2)cc1 |
44,200,869 | CN(NC(=O)C(=CN)C(=O)NN(C)C(=S)c1ccccc1)C(=S)c1ccccc1 |
16,012,322 | COc1ccc(C2=NC(C)(C)N(CC(=O)Nc3cccc(C)c3)C2=O)cc1 |
141,834,394 | CSCC(NC(=O)OC(C)(C)C)C(=O)N1CCC1C(=O)OCc1ccccc1 |
135,659,623 | CSc1ccc([C@H]2C3=C(CCCC3=O)Nc3c2c(C)nn3C(C)(C)C)cc1 |
87,878,729 | CC(C)(C)c1ccc(C/C=N/OCCOc2ccc(C(=O)O)cc2Cl)cc1 |
90,059,850 | Cc1nc2ccccc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C(F)(F)F)C(=O)N2C1 |
168,986,001 | CC(C)OC(=O)CC1CC2CC2N1C#N |
5,395,668 | Cc1cc(=O)oc2c3c(ccc12)OC/C3=N/N |
100,775,668 | CCCCOc1ccc(NC(=O)C2(OC)CCC(C)CC2)c(C)n1 |
92,233,285 | CCC(CC)[C@@H]1N[C@H](C(=O)O)Cc2c1[nH]c1ccccc21 |
166,685,226 | CC1(C)c2cc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)ccc2-c2ccc(-c3ccc4c(c3)C(c3ccccc3)(c3ccccc3)c3ccccc3-4)cc21 |
1,852,852 | Cc1ccccc1-n1c(SCC(N)=O)nc2ccc(I)cc2c1=O |
161,203,071 | CN1Cc2c(-c3c(F)ccc4cc(-c5cnn(C)c5)ncc34)nc(C3CCOCC3)n2CC1=O.CN1Cc2c(-c3c(F)ccc4cc(C5CCOCC5)ncc34)nc(C3CCOCC3)n2CC1=O.CN1Cc2c(-c3cccc4cc(-c5cnn(C)c5)ncc34)nc(C3CCOCC3)n2CC1=O.CN1Cc2c(-c3cccc4cc(C5CCOCC5)ncc34)nc(C3CCOCC3)n2CC1=O.Cc1ncc(-c2ccc3c(-c4nc(C5CCOCC5)n5c4CN(C)C(=O)C5)c(F)ccc3n2)s1 |
67,050,446 | Cc1ccnc2c[nH]cc12 |
142,424,101 | Cn1nccc1-c1cc(C(C)(C)C)ccc1[C@H]1CCc2cc(S(=O)(=O)Nc3ncccn3)ccc21 |
145,034,267 | CC.CN(C)c1cncc(-c2cc(F)c3n[nH]c(-c4nc5c(N6CCCCC6)nccc5[nH]4)c3c2)c1.Fc1cc(-c2cccnc2)cc2c(-c3nc4c(N5CCCCC5)nccc4[nH]3)[nH]nc12 |
6,058,166 | O=C(O)c1cc(/C=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)nc2ccccc12 |
50,807,087 | O=C(Nc1ccc(N2CCC(CCN3CCOCC3)CC2)c(C(=O)O)c1)c1cccs1 |
169,627,316 | CC12C=CC=CC1C=CC=C2N(c1ccc(-c2ccccc2)cc1)c1cccc2oc3c(-c4ccccc4-c4ccccc4)c4c(cc3c12)oc1ccccc14 |
167,368,703 | CN(c1cnc(-c2cc3ccncc3cc2O)cn1)[C@H]1C[C@]2(C)CCC(N2)[C@H]1F |
69,232,779 | CCCC(OCc1ccc(F)cc1)(OCc1ccc(F)cc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 |
85,772,222 | Cc1ccc(C(=O)C[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1 |
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