CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
145,982,222 | COC(=O)/C(=C(\N)C(=O)c1ccccc1)C1C(=O)N(Cc2ccccc2)c2ccc(C)cc21 |
143,401,067 | C1CCOC1.C=Cc1ccc(Cc2cc(C3CC(O)CC(CO)O3)ccc2Cl)cc1 |
162,684,893 | COc1cccc2c1nc(N)n1nc(CCC3CCc4c(cnn4C(C)C)C3)nc21 |
155,062,217 | CSNc1ccn(C(=O)N2CCN(Cc3ccc(C(F)(F)F)cc3N3CCC4(CCN(C)CC4)C3)CC2)n1 |
154,153,197 | Cc1cc(C)c2c(c1)Sn1nc(C)cc1N2 |
142,591,083 | CCOC(=O)c1c(CCCOc2cccc3cc(F)ccc23)c2ccc(Cl)c(-c3c(CC)nn(C)c3CBr)c2n1CCCCNC |
169,610,482 | C[C@]1(C(N)=O)COc2c1cc([C@@](O)(CNC(=O)c1cc(C#N)c3ncccc3c1)C(F)(F)F)nc2-c1ccc(F)cc1 |
166,490,943 | CCn1cc(-c2cc(N)ccc2-c2cncc3sc(C#N)cc23)c(C(F)(F)F)n1 |
18,472,227 | Cc1ccc(C)c(-c2cccc(/C=C/C(=O)Nc3ccc(CN4CCCCC4)cc3)c2)c1 |
90,370,021 | CC(C)C(=O)OC(OC(=O)Oc1ccc([S+](C)[O-])cc1)C(C)C |
89,808,946 | Cc1cc(C2=CCN(S(C)(=O)=O)CC2)cc(C)c1-c1ccc(F)c2c1CC[C@H]2Oc1ccc2c(c1)OC[C@H]2CC(=O)O |
163,301,610 | C=CC(=O)N(C)C1CC(Oc2nc(-c3cnn([C@@H]4CCOC4)c3)cn3nccc23)C1 |
67,325,758 | O=C(OCc1nccs1)N1CC[C@@H](COc2ccc3ccccc3c2)C1 |
2,228,374 | COc1ccc(S(=O)(=O)N(CC(=O)Nc2c(C)cccc2C(C)C)c2ccc(Cl)cc2)cc1OC |
130,346,633 | CCN1/C(=C/C2C(O)C(/C=C3\Sc4ccccc4N3CC)C2N(OC)S(=O)(=O)C(F)(F)F)Sc2ccccc21 |
87,563,149 | CNc1cc(-c2cncc(-c3ccc(CN4CCN(C(C)(C)C)CC4)cc3)c2)cc(-c2ccccn2)n1 |
98,629,350 | CC(C)(C)OC[C@H](O)CN(Cc1cccc(Cl)c1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 |
144,296,954 | CC(C)(C)OC(N)=O.Nc1cnc(-c2cnc3ccc(F)cn23)nc1NC1CCCCC1 |
21,188,951 | COc1ccc(C2C=CC=CC3=C2C=C(C)C3)cc1 |
124,323,196 | O=[N+]([O-])c1cc([C@@H]2Nc3c(cccc3C(F)(F)F)[C@H]3C=CC[C@@H]32)ccc1Cl |
130,188,006 | CCc1cc(C(=O)NC(c2ccccc2)C2CCN(C)CC2)no1 |
29,650,365 | Cc1ccc(-c2nnn(CC(=O)OCC(=O)N(C3CCCC3)[C@@H]3CCS(=O)(=O)C3)n2)cc1 |
170,135,738 | c1ccc(-c2ccccc2N(c2ccc(-c3ccc4ccc5c6ccccc6ccc5c4c3)cc2)c2ccc3ccccc3c2)cc1 |
146,683,326 | CC(=O)OCC1=C2C=C3C(=O)C(O)=C(C(C)C)[C@@]3(C)CC[C@]2(C)CC[C@@H]1O |
130,238,121 | COc1ccc(CN2C(=O)c3cc(NS(=O)(=O)c4cc(OC)ccc4OC)cnc3OC[C@@H]2COCc2ccccc2)c(OC)c1 |
92,334,290 | Cc1cc(Br)ccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2cccc3nonc23)C1 |
58,925,240 | COCCOCCNC(=O)OCC(COC(=O)NCCOCCNC(=O)NCCOCCNc1c(C(=O)NCCCCC(NC(C)=O)C(=O)NC(C)C(=O)NC(C)C(=O)O)cc(C(=O)NCCCCC(NC(C)=O)C(=O)NC(C)C(=O)N(C(=O)OCc2ccc(NC(=O)C(CCCCN)NC(=O)C(CC(C)C)NC(=O)C(N)C(C)C)cc2)C(C)C(=O)O)cc1C(=O)NCCCCC(NC(C)=O)C(=O)NC(C)C(=O)NC(C)C(=O)O)OC(=O)NCCOCCOCCOCCOCCOCCNC(=O)c1ccc(C2OC3C(OC4CC(O)C5(CO)C6C(O)... |
119,097,640 | OCC1CCN(O)CC1 |
72,545,113 | CN1CCC(NCC(=O)Nc2ccc(-c3ccc(N4CCN(C)CC4)cc3C#N)s2)CC1 |
135,273,879 | [H]/N=C/c1cc(C)ccc1Nc1cc(N2CC3CC2CN3)nc(C)n1 |
138,748,686 | Cc1c(COc2cc(OCc3cncc(C#N)c3)c(C=O)cc2Cl)cccc1-c1ccnc(OCCCN2CCCCC2)c1Cl |
159,518,410 | C.C.C.C.C.C.C.C.CC(C)c1cc(CN2CCC2)ccn1.CC(C)c1ccc(CN2CCC2)cn1.CC(C)c1ccc(CN2CCCC2)cn1.CC(C)c1ccc(CN2CCCC2)cn1.CC(C)c1cccc(CN2CCCC2)n1.CC(C)c1cccc(N2CCC2)n1.CC(C)c1ccccn1.CC(C)c1cccnn1.CC(C)c1ccco1.CC(C)c1ccnc(CN2CCC2)c1.CC(C)c1ccnc(CN2CCC2)n1.CC(C)c1ccnc(CN2CCCCC2)n1.CC(C)c1ccnc(N2CCC2)c1.CC(C)c1cncc(CN2CCC2)n1.CC(C)c1... |
60,054,832 | CN1C(=O)N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]12CN(C(=O)c1ccc(-n3cncn3)nc1)C[C@H]2c1ccc(C#N)cc1 |
46,386,043 | CCOC(=O)c1ccc(NC(=O)Nc2ccc3c(c2)N(S(=O)(=O)c2ccc(C)cc2)CC3)cc1 |
11,451,162 | COc1ccc(C(CN(C)C)C2(OP(=O)(O)O)CCCCC2)cc1 |
18,695,349 | COc1ccc(Oc2nccc(-c3ncc[nH]3)n2)cc1 |
12,536,742 | Nc1nccnc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1 |
135,914,049 | Cc1nn(-c2ccccc2C(=O)O)c2c1[C@@H](c1ncc[nH]1)C1=C(CCCC1=O)N2 |
17,416,517 | COc1cccc(CCC(=O)Nc2ncc(C)s2)c1OC |
67,542,377 | [H]/N=C(\N)CCc1ccc(F)cc1F |
162,211,533 | C.CC(=O)C(N)C1CCN(C)CC1.CCC(N)C(C)=O |
158,197,180 | Br[Fe](Br)Br.Br[Zn]Br.C.C.C.C.C.C=CCBr.C=CCC12CC3CC(C)(CC(C)(C3)C1)C2.C=CCC12CC3CC(C)(CC(C)(C3)C1)C2.CC12CC3CC(C)(C1)CC(Br)(C3)C2.CC12CC3CC(C)(C1)CC(CC(Br)CBr)(C3)C2.CC12CC3CC(C)(C1)CC(CC(Br)CBr)(C3)C2.CC12CC3CC(C)(C1)CC(CCC[Si](Cl)(Cl)CC[Si](Cl)(Cl)Cl)(C3)C2.Cl[SiH](Cl)CC[Si](Cl)(Cl)Cl.[Zn] |
59,917,800 | CCC1CCCC2(CCC[C@H](CC)O2)O1 |
69,745,383 | O=C(O)N1CCNC[C@H]1C(c1ccccc1)c1ccccc1 |
167,529,570 | CC#Cc1cc(C)c(C2=C(COC(=O)OCC3=C(c4c(C)cc(C#CC)cc4C)C(=O)CC4(CCN(S(=O)(=O)CC)CC4)C3)CC3(CCN(S(=O)(=O)CC)CC3)CC2=O)c(C)c1 |
11,715,178 | CC(C)NC1=NCCN1 |
41,468,131 | CC(C)NC(=O)c1ccccc1NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 |
159,502,148 | CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cncc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3[nH]2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cncc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3n2S(=O)(=O)c2ccccc2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cncc(B2OC(C)(C)C(C)(C)O2)n1.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cncc(Br)n1.N#Cc1cc(-c2ccnc3[nH]c(-c4cncc... |
122,463,386 | O=C(O)c1ccc2c(c1)C1(CC2)CC1NCC1CCNCC1 |
118,591,069 | CC(=O)OC(C(=O)O)C1OCCN(c2cc(C)n(C3CCOCC3)n2)C1=O |
88,286,932 | CC(C)(C)OOC(=O)OCCCCOC(=O)O |
143,107,737 | CN(c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CN[C@H]2CCCc3ccc(CC(C)(C)C)cc32)c1)[S+](C)[O-] |
5,003,773 | CCOC(=O)N(C#N)c1ccc(Cl)cc1 |
46,202,569 | CCCCCCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](COC(C)(C)C)C(=O)OC)OC(=O)CCCCCCCCCCCCCCC |
16,010,184 | CCN(C(=O)Cn1nc(Cc2cccnc2)c2ccccc2c1=O)c1cc(C)ccc1C |
22,108,431 | Cc1ccc(NC(=O)NCc2nnc3ccccn23)cc1NC(=O)NCc1nnc2ccccn12 |
70,875,903 | COc1cc2ccc3c4cc(-c5ccc6nc[nH]c6c5)c(OC)c(OC)c4c[n+](C)c3c2cc1OC |
139,857,385 | CCC1CCC(c2ccc(C#Cc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CC1 |
146,213,375 | CC1(C)c2ccccc2-c2cc3c(cc21)N(c1ccc2ccc4c(Br)ccc5ccc1c2c54)c1ccccc1C3(C)C |
53,264,286 | COc1ccc(-c2nc(-c3cc(OC)c(OC)c(OC)c3)n[nH]2)cc1OC |
137,109,889 | O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3n2)c1)C1CCCC1 |
168,474,746 | C[C@@H](CO[C@@H]1CCN(C2CCN(c3cnc(C(F)(F)F)cn3)CC2)C1=O)OC1=CN=NC(=O)C1C(F)(F)F |
141,059,165 | COC(=O)c1cccc(-c2cccc(F)c2)c1C |
142,456,268 | Cn1cc(S(=O)(=O)[C@H]2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3ccc(OC(F)(F)F)cn3)C2)cn1 |
143,937,508 | O=S(=O)(c1ccccc1)n1cc(-c2cn[nH]c2)c2nc(Br)cnc21 |
143,056,560 | C=C/N=C/C(=C\CC)C(CCC)NC(=C/CC)/N=C(/C)C=C.CNC(=O)c1cccnc1.COC1=C(C)C=CC(C)=C=C1 |
142,437,787 | CCCCCCCCCCCCCCCCCC(=O)O[C@@H](CNC(C)(C)C)COc1nsnc1N1CCOCC1 |
67,481,625 | CC(C)C(NC(=O)OC(C)(C)C)C(=O)Nc1cccc(I)c1 |
40,814,495 | COc1ccc(C)cc1NC(=O)[C@@H](C)On1nnc2ccc(Cl)cc21 |
138,491,685 | CCCS(=O)(=O)Nc1cccc(Oc2ccc3c(c2)C2=NCCN2C=N3)c1F |
10,580,636 | CC[C@H](C)[C@@H](CN(CC(=O)N[C@@H](CCSC)C(=O)OC)Cc1cccc2ccccc12)NC(=O)Cc1cncn1Cc1cccc2ccccc12 |
122,596,487 | CC[C@H]1C(O)C2[C@@H]3CC[C@H]([C@H](C)CCOC(=O)NS(=O)(=O)c4ccc(C(C)(C)C)cc4)C3(C)CC[C@@H]2[C@]2(C)CC[C@@H](O)CC12 |
124,856,597 | C[C@H](CO)[C@H](C)NC(=O)N[C@@H]1CC[C@H]2CN(Cc3ccccc3)C[C@H]21 |
68,432,351 | CC(=O)OCC1CC(N(CC(C)C)C(=O)OCc2ccccc2)CN(C(=O)O)C1 |
70,992,665 | COC(=O)c1cncc(-c2cc(C(=O)Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c(C(F)(F)F)c3)ccc2C)c1 |
166,828,525 | CNc1c(-c2cn(C)nc2C#N)cnc2[nH]cc(Cl)c12 |
68,818,181 | CC1CCN(CCOc2ccc([N+](=O)[O-])cc2Cl)CC1 |
96,094,783 | O=C([C@H]1CCOC1)N1CCC[C@@H]1c1ncc(-c2ccccc2Cl)[nH]1 |
2,218,264 | CC(C)C(=O)NNC(=O)COc1ccc(Cl)cc1 |
21,023,162 | COCCOP(=O)(O)OCCOC |
134,424,573 | CC#Cc1cc(-c2ncc(Cc3cccc4c3CCC4)s2)ccc1OC(C)C |
58,507,530 | CC1OCC=C1C(C)(C)C |
136,950,020 | [H]/N=N/NC(=O)c1c(-c2ccc(F)c(Cl)c2)nn2c1CNCC2CF |
118,431,143 | COc1cc(Nc2nc3c(c(N4CCC(C(F)(F)F)C4O)n2)CCC3c2ccc(F)cc2)ccc1-n1cnc(Cl)c1 |
53,660,675 | CNCCNc1nc2c([N+](=O)[O-])cccc2[nH]1 |
125,729,546 | Cc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)NN=C3CCCC3)cc2)c2cccc(Cl)c2)cc1 |
89,379,002 | CC1(C)CC23CCCC2C[C@H](CN(C=O)OCc2ccccc2)C(=O)N3[C@@H]1C(N)=O |
58,347,707 | O=C(Cn1cnnc1)N1CCN(C(=O)c2cccc(OCCC3CCCCC3)c2)CC1 |
139,295,685 | O=C(NNc1nccnc1Cl)N1CCCC(F)(F)C1 |
141,128,482 | O=[N+]([O-])c1cc(F)c(F)c(F)c1-n1nccc1C1CC1 |
58,024,640 | COC(=O)N1CC[C@@H]2NC(=O)C(C(=O)Nc3ccc(N4CCCCC4)cc3)=C(O)[C@H]2C1 |
21,418,912 | CCOc1ccc(NC(C)=O)cc1N(CC)Cc1cccc(S(=O)(=O)O)c1 |
57,826,387 | COC(=O)c1cc(-c2ccnn2C)c(C)o1 |
89,236,951 | C=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)c1ccc(C(=O)NCCc3ccc4ccccc4c3)cc1)C2 |
167,595,729 | C=CCn1c(C)cc(C(=O)CSc2nc3ccccc3c(=O)n2C(C)COC)c1C.COCCn1c(CC(C)c2nc(-c3cccnc3)no2)nc2cc(Cl)ccc2c1=O.O=c1[nH]c(CCC(O)c2ccccc2)nc2ccccc12 |
54,289,958 | CC1CCN(CCC(C)c2ccc(Oc3ccccc3Br)cc2)CC1 |
29,992,941 | N#C[C@@H](c1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)c1sc2ccccc2c1Cl |
146,619,746 | CN(C(=O)O)[C@H](C(=O)NC1CCCC1CC[C@H]1CNCCN1S(=O)(=O)c1ccccc1)[C@@H](c1ccc(Cl)cc1)C1CCOCC1 |
26,213,364 | C[C@H](c1nc(-c2cccc(C(F)(F)F)c2)no1)N1CCC(c2nc3ccccc3s2)CC1 |
54,333,586 | COc1ccc2c(c1)OC(C(C)C)C=C2CNCCc1ccccc1 |
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