CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
125,143,292 | N#Cc1nc(NC(=O)[C@H]2CCN(c3ccccc3F)C2)[nH]c1C#N |
158,728,408 | C.C.CCCCNC(=O)CC(=O)NCCC |
5,694,950 | O=C(O)c1ccc(/C=N\NC(=O)c2c[nH]c3ccccc23)cc1 |
163,776,764 | CNC1(C)C=CN=C(N)C=C1 |
136,486,764 | O=c1[nH]c(-c2occ3ccccc23)ccc1-c1nn[nH]n1 |
157,910,217 | C[Si](C)(C)OC1C=COC1=O |
69,027,675 | O=C(O)CC(NC(=O)[C@@H](CCO)NC(=O)CCCNc1ccccn1)c1ccc(-c2ccccc2)cc1 |
59,533,400 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N(C)CC |
156,506,427 | NCC1CC(NC(=O)N2CCc3ccccc3[C@@H]2c2ccc(F)cc2)C1 |
834,362 | COc1ccc(CNc2ccc(NC(C)=O)cc2)c(OC)c1 |
71,854,004 | O=C1c2ccccc2CS(=O)(=O)N1Cc1nc2cc(F)ccc2o1 |
156,910,433 | CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCC |
145,354,559 | c1ccc2c(c1)oc1cc(-c3ccc(N(c4ccc(-c5ccc6oc7ccccc7c6c5)cc4)c4cccc5c6cccc7c8ccccc8n(c45)c76)cc3)ccc12 |
97,575,270 | Cc1cccc(CS(=O)(=O)N2CCOC[C@@H]2C#N)c1 |
142,332,124 | Cc1cc(N2CCOCC2)ccc1Nc1nc(=O)c(CO)nn1Cc1cc(F)c(F)c(F)c1 |
124,675,689 | CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)COC |
142,216,863 | CC[C@@H]1N[C@H](C)CC1(C1=CCCC=C1)c1ccccc1 |
55,294,589 | Cc1cc2c(cc1O)OCCC2N |
142,618,310 | O=C(O)c1n[nH]nc1Nc1cc(Cl)ccc1Cl |
146,179,474 | CN[C@H](C)C(=O)N[C@@H](C(=O)N1CCC[C@@H]1c1nc(-c2ccc(C)c3ccccc23)cs1)C1CCCCC1 |
86,719,348 | FC(F)(F)Oc1cc(Br)cc(C2OCCO2)c1 |
68,214,502 | Cc1cc2c3c(nn(C)c3n1)C1CC(Oc3cccc(OC(F)(F)F)c3)CCN1C2=O |
145,695,051 | c1cc(-c2ccc3c(c2)-c2cccc4cccc-3c24)cc(-n2c3ccncc3c3ccc4ccccc4c32)c1 |
88,645,025 | O=C(NC(=O)N(Sc1ccccc1[N+](=O)[O-])c1ccc(Oc2ncc(Cl)cc2Cl)c(Cl)c1)c1c(Cl)cccc1Cl |
17,426,437 | O=C(CN1NS(=O)(=O)c2ccccc2C1=O)NCCc1ccccc1 |
40,856,178 | CCOc1ccc(NC(=O)COC(=O)[C@@H](C)NS(=O)(=O)c2c(C)c(C)cc(C)c2C)cc1 |
155,544,645 | CCCCCCCCCCCCCCCC(=O)N[C@H]1CCN[C@H]([C@@H](O[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)C1 |
22,260,060 | c1cn(-c2ccc(OC3CCCNC3)cc2)cn1 |
167,571,832 | CC(C)Oc1ccc(-c2ccc3nc(C(=O)O)c(-c4ccc(OC(C)C)cc4)n3c2)cc1.CCOC(=O)C1=C(c2ccc(OC(C)C)cc2)N2C=C(c3ccc(OC(C)C)cc3)C=CC2N1.NNO |
121,263,918 | CCCCNC(=O)C(SC(C)=O)C(C)(C)C |
156,822,183 | Cc1c(-c2ccn3c(=O)c(CNC[C@@H]4CCC(=O)N4)cnc3c2)cccc1-c1cccc(-c2ccc(CNC[C@@H]3CCC(=O)N3)cn2)c1Cl |
57,258,868 | COC(=O)c1[nH]c2c(C)ccc(C)c2c1C(N)C(=S)SC |
70,330,872 | Cc1ccc(CN2CCC(C(=O)N(Cc3ccccc3)c3ccc(N4CCOCC4)c(F)c3)CC2)cc1 |
146,214,592 | CCC(CC)CNC(=O)Cn1cccc(NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cncn2C)c1=O |
72,507,321 | O=C1NC(=O)N(c2cccc3ccccc23)C(=O)C1=Cc1ccncc1 |
90,456,470 | CC(O)CNc1nc(Cl)cc(N2CCOCC2)n1 |
25,516,132 | C[C@H]1CCCC[C@@H]1NC(=O)c1ccc2c(c1)CCCN2S(C)(=O)=O |
121,390,177 | [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc2csc3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC1=O |
144,261,481 | CC[N+]12CCC(CNC(C)I)(CC1)CC2 |
26,916,847 | COc1ccc(C2=NO[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4C)C(=O)[C@H]23)cc1OC |
54,375,595 | CC(C)C(F)(C(N)=O)C(C)C |
59,787,875 | CCC(C)ON(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(OC)cc1 |
20,282,409 | CC(C)(C)c1ccc(CCC(Cn2ccnc2)Oc2ccc(N)cc2)cc1 |
156,559,105 | OCC1OC(O)C(OCc2ccccc2)C(OCc2ccc3ccccc3c2)C1OCc1ccccc1 |
91,390,667 | CC.Cc1ccc(N)c(N)c1 |
21,288,897 | CCN(C)c1ccc(C(C#N)=C(C#N)C#N)c(C)c1 |
121,332,566 | Cc1ccccc1NC(=O)Nc1cc(-c2cc(Cl)cc(C(=O)O)c2)ccc1Oc1ccccc1C(C)(C)C |
58,946,745 | CCOC(=O)/C=C/c1cc(C)c(Cl)cc1N |
166,959,501 | CC(=C(/N)C(=O)N1CCN(CC(=O)NCCOCCN(CCOCCC#N)CCOCCC#N)CC1)/C(=N/c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 |
168,146,252 | Cc1ccc(OCCC2CC(C)CN(C(=O)OC(C)(C)C)C2)cc1CN |
27,033,494 | CSc1ccc([N+](=O)[O-])c(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1 |
70,600,145 | CC(=O)OC(OC(N)=O)C(C)(C)C(C)(C)C(Oc1ccc(-c2ccccc2)cc1)n1ccnc1 |
99,876,982 | COc1cccc(N2C[C@@H](C(=O)Nc3ccccc3-c3cn4ccccc4n3)CC2=O)c1 |
167,398,934 | CN1CCC(F)(CN2CC3(CN(C)C3)C2)CC1 |
71,068,437 | CC1=NC(CN2CCC(F)(C(=O)N3CCC(n4c(-c5ccccn5)nc5cccnc54)CC3)CC2)CS1 |
123,872,614 | CCC1(C(C)C2(CC)c3ccccc3-c3ccccc32)c2ccccc2-c2ccccc21 |
142,729,423 | C=C(C)C(=O)OC(=O)C(OC(=O)C(=C)C)C(C)=O |
170,972,120 | C=Cc1nn(-c2cncnc2)c(-c2cc(Br)c(OC)cc2C)c1C |
57,555,422 | COC(=O)c1ccc(OCCCC(=O)OC(C)(C)C)c(C)c1 |
100,406,167 | CCNC(=O)[C@H](CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1F)S(C)(=O)=O |
92,527,444 | COc1cc(OC)c(/C=C\c2cc(/C=C/c3c(OC)cc(OC)cc3OC)[n+](C)c3ccccc23)c(OC)c1 |
22,157,833 | O=S(=O)(O)C(c1ccccc1)(S(=O)(=O)Oc1ccccc1)S(=O)(=O)Oc1ccccc1 |
153,288,020 | c1ccc(-c2cccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc6-c6ccccc64)c4ccccc4-5)n3)c2)cc1 |
40,481,153 | C[C@H](Sc1nc(-c2ccccc2)cn1N)C(=O)Nc1ccc(Cl)cc1Cl |
53,173,495 | CCCCNC(=O)c1ccc2c(c1)Sc1ncccc1C(=O)N2C(C)C |
143,091,283 | O=CCCCC(=O)ONC(=O)NO |
25,493,131 | O=C(CSc1nnc(NCc2ccco2)s1)N[C@H](Cc1ccccc1)c1ccccc1 |
166,695,159 | N#Cc1cc(Br)c(N(c2ccccc2)c2cc(C#N)c(C#N)cc2Br)cc1C#N |
92,431,872 | COc1cc(-c2cnc(NCCc3cnccn3)nc2-c2cccs2)nc(OC)n1 |
154,362,639 | CCC[C@H](O)C1O[C@@H]1CC |
92,714,320 | CCc1ccccc1N[C@@H]1c2ncccc2C(=O)N1Cc1ccc(OC)cc1 |
155,188,335 | Cc1c(CC(=O)NC=O)cccc1C(C)C |
71,544,436 | O=S(=O)(c1cccc(OC(F)(F)F)c1)N1CCN2C[C@H](Oc3cnc(C4CC4)cn3)C[C@H]2C1 |
158,047,074 | C.C.C.C.C.C.C.C.C.C/N=C/NC.C/N=N/NC.CC#CC.CC#CC(C)(OC)C(C)=O.CC#CCCC.CC=CNC.CCC(C)=O.CCC(C)C.CCC(O)CC.CCCC.CCOC.CCSC.CNC(=O)C(=O)NC.CNC(=O)OC.CNC(=O)SC.CNC(N)=O.[CH].[CH]C.[Y] |
72,127,263 | CC(C)NC(=O)CCNC(=O)Nc1cnn(-c2ccccc2Cl)c1 |
89,670,781 | Cc1ccc2nc(C3=Cc4c(F)cc(N5CCNCC5)cc4CC3=O)cn2c1 |
102,515,167 | C/C=C(/CC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C |
132,155,400 | COCCO[C@@H]1C(Cc2ccccc2)OC(CO)C1OP1O[C@@H](c2ccccc2)[C@H]2CCCN21 |
158,000,577 | Cc1ccc(N(c2ccc(C)cc2)c2ccc(-n3c4ccc(C)cc4c4cc(C)ccc43)cc2)cc1.Cc1ccc(N(c2ccc(C)cc2)c2ccc(-n3c4ccc(C)cc4c4cc(C)ccc43)cc2)cc1.Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(C)c(-c2c(C)cc(-n3c4ccc(C)cc4c4cc(C)ccc43)cc2C)c(C)c1.Cc1ccc2c(c1)c1cc(C)ccc1n2-c1cc(C)c(-n2c3ccc(C)cc3c3cc(C)ccc32)cc1C.Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc(-c2ccc(-n3c4c... |
90,645,518 | CC(C)CN1CCc2nc(COc3cccc(F)c3)ccc2C1=O |
17,886,424 | C=C(C(=O)N1CC2C3(c4c[nH]c5ccccc45)CCC(c4ccccc43)C2(C(=O)O)C1)c1ccccc1OC |
52,496,283 | CC[C@](C)(CNC(=O)Nc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1)N1CCOCC1 |
124,179,207 | CN1C(=O)C(NC(=O)c2ncn(Cc3ccccc3)n2)CCn2nc(C=O)cc21 |
154,395,472 | O=P(O)(O)CCOCC(O)O |
27,527,052 | CCc1c(C)sc(NC(=O)[C@H]2C3CCC(CC3)[C@@H]2C(=O)O)c1C(=O)NC1CCCC1 |
40,856,974 | COc1ccc(/C(=N/OCc2ccc([N+](=O)[O-])cc2)[C@@H]2C[C@H]2c2ccc(Cl)cc2)cc1 |
70,904,855 | CCCCOC(=O)[C@H](C)NP(=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(/N=C/N(C)C)nc2=O)[C@@H](C)[C@@H]1O)Oc1cccc2ccccc12 |
166,122,581 | CC(C)C1CN(P)C[C@H](c2cn[nH]c2)O1 |
89,727,155 | CC(C)NC(=O)Cn1c(-c2cccc(Cl)c2)nn(-c2ccc(CCNC(=O)O)cc2)c1=O |
88,504,330 | C=CCOC(=O)c1ccc(C(=O)OCC=C)c(NC(=O)C2CC(C(C(=O)S)C(=O)OCC=C)CN2)c1 |
167,156,323 | C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CCN(S(C)(=O)=O)CC4)nc3)c2c1)c1c(Cl)cnc(F)c1Cl |
70,879,062 | CC1=C(C)C2(C)C(C)c3c1c1c4c(c5c6c(C)c(C)c(C)c(C)c6n6c5c1n3C21OC6(C)C(C)C1C)C(C)N(C)C4C |
168,981,015 | CCc1ccncc1C1CN(C=O)C1.NC(=O)c1cc2cc(CP(O)O)ccn2n1.O=C1CCCCC2CCCN12 |
140,863,662 | CC1=C(C)CC2=C(C1)C(=O)C1CC(C)=C(C)CC21[Si](C)(C)C |
71,411,071 | C=CC(C)OC(=O)C(F)(CC=CC)C(F)(F)F |
70,276,438 | COC(=O)C1CCN1[C@@H](C)c1ccccc1OC |
17,541,763 | O=C(Nc1nc2nc(-c3ccccc3)cc(C(F)(F)F)c2s1)c1cnccn1 |
148,242,585 | C1=CC2=CC=C3C=NN=C3C2C=C1 |
25,666,143 | Cc1ccc(C)c(-c2nn(C[C@@H](O)COCc3ccccc3)c(=O)c3ccccc23)c1 |
29,971,937 | C[N+]1(c2nc(N)nc3nc[nH]c23)CCCC1 |
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