CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
136,008,271 | CC[C@@H](Nc1nc(Nc2cccc(-n3nccn3)c2)c(C(N)=O)c(=O)[nH]1)C(N)=O |
67,809,210 | COCC(=O)OCC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)OCc1ccccc1 |
18,629,376 | CCC(=O)c1cc(C)nc2c(-c3c(C)cc(OC(F)(F)F)cc3C)cccc12 |
70,368,462 | Cc1cc2ccc3c(c2s1)SC(C)C3 |
156,978,867 | CC(C)CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)O)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCO |
68,178,769 | CC(C)(CNC(=O)OCC1CCOC1)c1ccc(NC(=O)c2c[nH]c3ccccc3c2=O)cc1 |
132,214,846 | C=C/C=C\c1c(C=C)[nH]c(=C)/c1=C\C=C/C |
125,826,752 | COc1ccc(Cl)cc1NC1NC(=O)/C(=C/c2ccc(-c3ccc(C(=O)O)cc3)o2)S1 |
136,245,917 | CC(C)(NC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](O)[C@@H]1O)N[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1CO |
161,533,083 | Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](N)C(=O)O[Si](CC(C)C)(C(C)(C)C)C(C)(C)C)cc1.Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC/N=C(\N)NS(=O)(=O)c2ccc(C)cc2)C(=O)O[Si](CC(C)C)(C(C)(C)C)C(C)(C)C)cc1.Cc1ccc(S(=O)(=O)N/C(N)=N/CCC[C@H](NC(=O)[C@H](C)N)C(=O)O[Si](CC(C)C)(C(C)(C)C)C(C)(C)C)cc1.... |
143,771,446 | CC.CCC(/C=C/C1CCC(C)CC1)CCC(C)C |
67,084,388 | CCCCCCCCCCCCC(=C(C)C(=O)O)C1CCCCC1 |
62,388,721 | Cc1cccc(CC(=O)N(C)CCO)c1 |
9,984,500 | O=C(O)COc1ccc(SC/C=C(/c2ccc(-c3ccccc3)cc2)c2ccccc2Br)cc1 |
1,266,129 | C[C@H](NC(=O)c1ccccc1NC(=O)c1ccc(I)cc1)c1ccccc1 |
1,591,794 | O=C1OC(c2cc(I)ccc2Cl)=N/C1=C/C=C/c1ccc([N+](=O)[O-])cc1 |
163,263,204 | C=CCC1[C@@H]2OC(C)(C)O[C@@H]2[C@H](O)CN1C(=O)CCCCC(=O)OCc1ccccc1 |
15,477,563 | CC(Nc1nc(N)nc(C(F)(F)Cl)n1)C1CCCCC1 |
159,553,270 | CCCSCCNc1cc(=S)c2scc(Br)c2o1 |
124,447,654 | Cc1c(/C=C(\C#N)c2ccc(F)cc2)c2ccccc2n1C |
153,518,867 | CCCOC(=O)COc1c2ccccc2c(OCC(=O)OCCC)c2cc(I)ccc12 |
119,056,882 | O=S(=O)(F)CCCCS(=O)(=O)Cl |
56,595,014 | COc1cccc(CNCCCNc2ccnc3cc(C4CCCCC4)ccc23)c1O |
97,491,643 | CN(Cc1ccccn1)C(=O)C1=NO[C@]2(CCN(Cc3cccc(C#N)c3)C2)C1 |
97,382,295 | O=C(NCc1cc(=O)n2c(n1)CNCCC2)C1CCC1 |
23,748,549 | C=CCOC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCOC(=O)[C@@H]3C[C@@H]4C(=O)N5CCC[C@H]5C(=O)N4[C@@H]3c3ccc(O)cc3)cc2)[C@@]12C(=O)Nc1ccc(I)cc12 |
93,130,741 | Cc1ccsc1[C@H]1CC(c2cccs2)=NN1C(=O)CN(CCN1CCOCC1)C(=O)C1CCCC1 |
89,056,334 | [B]CCCCCOc1cc([B])cc(C(=O)OCC)c1 |
143,628,443 | C#CCNCC(C)(C)C.COC |
17,726,933 | Cc1cccc(N(CC(=O)NN=C2CCCCCC2)S(=O)(=O)c2ccccc2)c1 |
11,148,058 | Cc1cccc2scc(CO)c12 |
83,287,263 | Cc1ccc(C)c(Cn2c(C(=O)NCCc3ccccn3)cc3cc(NC(=O)c4ccccc4F)ccc32)c1 |
28,843 | Cc1ccc(C(O)C(Cl)(Cl)Cl)cc1 |
94,337,505 | CCCNC(=O)CN(CCC)C(=O)N[C@@H]1CCCc2c1cnn2C |
143,043,881 | O=C1C(c2ccccc2)=C(c2ccc(C#Cc3ccccc3)cc2)C(c2cc(C#Cc3ccccc3)cc(C3=C(c4ccccc4)C(=O)C(c4ccccc4)C3c3ccc(C#Cc4ccccc4)cc3)c2)=C1c1ccccc1 |
89,719,416 | O=C(Nc1ccc(Cl)c(F)c1)Nc1ccc(Oc2ccc3ncc(N4CCOCC4)nc3c2)cc1F |
158,836,912 | C.CC(=O)Cc1c(F)cccc1F.CC(C)(C)OC(=O)N1CCC(N)C1.CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1NC1CCN(C(=O)OC(C)(C)C)C1.CN1CCC(Nc2cc(Cl)ncc2C=O)C1.CN1CCC(Nc2cc(Cl)ncc2CO)C1.CN1CCC(n2c(=O)c(-c3c(F)cccc3F)cc3cnc(Cl)cc32)C1.CN1CCC(n2c(=O)c(-c3c(F)cccc3F)cc3cnc(Nc4ccc(F)cn4)cc32)C1.Nc1ccc(F)cn1.O=[Mn]=O |
136,139,587 | CC(C)(C)CCNC(=O)c1nc(-c2cc(Br)c(O)c(Br)c2)no1 |
51,052,954 | CC(=O)Nc1cccc(NC(=O)CCSc2ncnc3sc4c(c23)CCC4)c1 |
144,179,602 | C/N=C(\N)NC1=C(Cc2ccccc2)C(=O)c2cccc(N3CCN(c4ccc(C)cc4)CC3)c21 |
167,234,167 | c1ccc(-c2ccc(-c3cc4ccccc4c4ccccc34)cc2N(c2ccc(-c3ccc4ccccc4c3)cc2)c2ccc(-c3ccc4c(c3)oc3ccccc34)cc2)cc1 |
11,352,991 | CC1(C)OCC(n2cc(C(=O)NCCP(=O)(O)O)c(=O)c3cc(F)c(NC4CCCCC4)cc32)CO1 |
69,117,770 | CC(CC(=O)O)c1cccc(O[B]Oc2cccc(C(C)CC(=O)O)c2)c1 |
89,573,466 | O=C(O)c1ccc(N2CC3(CCN(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4C4CC4)CC3)OC2=O)cc1 |
160,375,615 | CCCCC(=O)c1cccc2c1-c1ccc(CCCC(=O)NCCC)cc1C2COC(=O)ON1C(=O)CCC1=O.CCCCC(=O)c1cccc2c1-c1ccc(NC(=O)CCCC(=O)NCCC)cc1C2COC(=O)ON1C(=O)CCC1=O.CCCNC(=O)CCCC(=O)Nc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(NC(=O)CCCC(=O)NCCC)ccc1-2.CCCOCC(=O)Nc1ccc2c(c1)C(COC(=O)ON1C(=O)CCC1=O)c1cc(NC(=O)CC)ccc1-2 |
159,710,985 | C=CCOC(=O)C(CCC(=O)OC)NC(=O)C(COC)NC(=O)CNC(=O)C(CC(=O)OC)NC(=O)C(C)NC(=O)C(CC(=O)OC)NC(=O)C(CCCNC(=O)OC(C)(C)C)NC(=O)CNC(=O)C(NC(=O)C(CC(=O)OC)NC(=O)C(CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCCCCCCCC)C(C)OC(=O)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)CC.CCCCCCCCCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N... |
129,703,977 | C1CCN(C(SC(N2CCCCC2)=S2CCCCC2)=S2CCCCC2)CC1 |
97,263,653 | CS(=O)(=O)N1CCN(C(=O)C[C@@H](Cn2cccc2)c2ccc(Cl)cc2)CC1 |
45,487,332 | O=C(NO)[C@H]1CC(CC(=O)N2CCCC2)CN[C@@H]1C(=O)N1CC=C(c2ccccc2)CC1 |
164,561,572 | CCn1cnc2cc(Oc3ccc([N+](=O)[O-])cc3C)ccc21 |
158,017,051 | CC(CO)(CO)c1ccccn1.CC(COS(=O)(=O)c1ccccc1)(COS(=O)(=O)c1ccccc1)c1ccccn1.O=S(=O)(Cl)c1ccccc1 |
141,779,079 | CC(=O)O[C@H]1CCC2C3CCC4C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C |
5,892,224 | Cc1ccc(/C=C/C(=O)Nc2cc(C)cc(C)n2)cc1 |
135,285,803 | C[C@@H]1CN(S(=O)(=O)c2ccc(-c3cn(C(=O)OC(C)(C)C)c4cc(F)ccc34)cc2)C[C@H](C)N1 |
88,183,834 | CCCC(O)CC(N)CC(=O)O |
790,858 | Cc1ccc(S(=O)(=O)N[C@H]2OC(=O)C(Cl)=C2Cl)cc1 |
86,752,489 | COC(=O)CCn1cc(Cc2cccnc2)c2c(/C=C/C(=O)OC(C)(C)C)cccc21 |
144,005,919 | C=N/C(ON)=C(/NC)SCNc1ccc(OC)cc1.CCCN1CCN(c2ccc(C=O)cc2)CC1 |
358,023 | O=C1OC2C(O)COC2(O)C1(O)Cc1c[nH]c2ccccc12.O=C1OC2C(O)COC2(OCc2c[nH]c3ccccc23)C1O |
129,568,604 | CC(=O)N1CC[C@H](O)[C@@H](N2CCc3ccccc3C2)CC1 |
162,667,893 | Cc1ccc(C(=O)NCCCc2cn(CCCC(=O)NCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1-n1c(C)cc(OCc2ccc(F)cc2F)c(Br)c1=O |
71,450,114 | Cc1cn([C@H]2CCCN([C@@H](C)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O |
118,760,617 | CCNc1nc(C)c(C(=O)NCc2cc(C(C)(C)C)n[nH]2)s1 |
158,270,294 | [CH].[CH].[CH]Oc1ccc2nc3c(oc2c1)c1c(O)c2c(=O)c(C)c4c(c23)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N1)O4.[Y].[Y] |
169,887,209 | c1ccc(-c2nc(-c3ccc4cc(-c5cccc6c5c5ccc7ccccc7c5n6-c5cccc6c5oc5nccc(-c7nc(-c8ccccc8)nc(-c8cccc9oc%10ccccc%10c89)n7)c56)ccc4c3)nc(-c3cc(-c4ccc5ccccc5c4)nc4oc5ccccc5c34)n2)cc1 |
11,499,224 | Cc1ccnc(C(N)=O)c1 |
144,476,056 | CC1(C)c2cc(-c3ccc(-c4cc5cccnc5c5ncccc45)cc3)ccc2-c2ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc21 |
89,583,511 | COc1c(CN2O[C@@H](CO)[C@@H]([C@H](C)O)[C@H]2C(=O)N[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)cccc1-c1cc(NCCO)cc(C(=O)N[C@@H](CC2CCCCN2)CN(C)C)c1 |
69,627,276 | CNC(C(C)O)N1CCC(Oc2ccc(Cl)c(Cl)c2)CC1 |
142,242,043 | CCCN(CCC)C(=O)c1cc(CCCN(C)C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(CC)c2)c1 |
44,403,918 | NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(N)c(Br)c1)NC(=O)CCc1ccccc1)C(=O)NCCc1ccccc1 |
119,014,630 | CC1(C)OB(c2cc(OC(F)(F)F)c(Cl)cc2Cl)OC1(C)C |
153,102,239 | C=NN=C(C=C(N)C(=O)N1CCc2ccccc2[C@H]1C)C1CC1 |
161,760,941 | C.CC1NC(=O)c2ccccc2N1.CC=O.NC(=O)c1ccccc1N |
58,354,382 | COc1cccc(-c2ccc(COC(C)(CO)C(=O)CO)cc2)c1F |
86,079,350 | OB(O)c1ccc2c(c1)Oc1ccccc1O2 |
95,829,107 | FC(F)(F)c1cc([C@@H]2CCCN(c3ncccn3)C2)n2ccnc2n1 |
25,387,170 | Cc1ccc(N2C(=O)N([C@H](C)c3ccccc3Cl)C(=O)[C@@H]2C)cc1 |
146,415,572 | CCCCC(C)CCC(O)F |
144,767,906 | OCCOCCOCCC(F)(F)F |
68,770,901 | CCS(=O)(=O)c1ccc(OC/C(F)=C/CN)cc1 |
32,363,033 | COCCn1cnc2c1c(=O)n(C[C@@H](O)COc1ccc(C(C)(C)C)cc1C)c(=O)n2CC(C)C |
86,606,887 | CONC(=O)Nc1ccc(N)cc1 |
97,089,005 | COc1cccc(COC(=O)CCC(=O)N[C@H](C)c2ccccc2)c1 |
132,097,595 | Cc1nc2c(c(ONc3ncccc3N)n1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2 |
170,402,854 | CCC(C)N(/C=C\NC(C)(C)c1cnc(C)[nH]1)c1ncco1 |
19,909,172 | CC(C)CC(=O)C(O)CC(NC(=O)OC(C)(C)C)C1CCCCC1 |
141,345,538 | O=C(O)c1ccc2ccc(O)c-2[nH]1 |
156,820,999 | CC(CNC(=O)OC(C)(C)C)Nc1nc(NCCc2cccc(C(F)(F)F)c2)nc2ccccc12 |
169,765,292 | CC(C)(C)OC(=O)NC12CC(c3nc(C(=O)NC(CO)C(=O)NC(CO)C(=O)O)cs3)(C1)C2 |
89,724,935 | C#Cc1cn[nH]c1C |
125,577,612 | COc1ccc(/C=N\NC(=O)Cc2ccc(C)c(C)c2)cc1 |
159,342,621 | Cn1cnc(-c2cc3nccc(Oc4ccc(CC(=S)N5CCN(c6ccccc6)C5=O)cc4F)c3s2)c1.Cn1cnc(-c2cc3nccc(Oc4ccc(N)cc4F)c3s2)c1.O=C1NCCN1c1ccccc1 |
2,904,742 | CCOc1ccccc1C(=O)NC(CC)CC |
5,788,305 | COC(=O)CN1C(=O)S/C(=C\c2ccc(OC)c(Cl)c2)C1=O |
69,917,475 | CCCCCCCCN(C(C)=O)c1ccc2ccccc2c1CCCC[C@@H]1Cc2cc(O)ccc2[C@@H]2[C@@H]1[C@@H]1CC[C@H](O)[C@@]1(C)C[C@@H]2F |
12,804,591 | CCCCO[C@H]1C[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2[C@H](NC(=O)OCC(Cl)(Cl)Cl)C[C@]2(C)[C@@H](C(=O)OCC)CC[C@@H]32)C[C@@H]1O |
136,876,066 | Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(Nc4cccc(Cl)c4)[nH]c(=O)c32)c(C)c1 |
123,721,755 | O=C(O)C1CCc2c(sc3ncnc(Nc4cc5cn[nH]c5cn4)c23)C1 |
59,381,172 | COc1ccc(-c2noc(-c3ccc(NC(=O)Cc4cc(C(C)(C)C)on4)cc3)n2)c2ccccc12 |
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