CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
126,187,516 | C#CCOc1c(Br)cc(CNc2ccc(Cl)cc2)cc1Br |
89,425,033 | CNCC(=O)Oc1c(CO)cc(C)cc1OC |
53,974,439 | COc1cccc2[nH]cc(C(=O)N3CCC(Cc4ccccc4)CC3)c12 |
136,602,757 | CC1CCN(C(=O)C2=CCC(c3c/c(=N\C4CC4)n4nc/c(=C/c5[nH]c(=O)[nH]c5O)c4n3)S2)C1 |
123,502,833 | CC(C)(C)OC(=O)Nc1sc(C2CC2)cc1-c1ncnn2cccc12 |
159,845,140 | CN1C(=O)NC(=O)C(/N=N/c2cccc[n+]2[O-])C1=O.CO[n+]1ccccc1/N=N/c1cc2c(cc1O)NCCO2.CS(=O)(=O)O[O-].Nc1ccc(/N=N/c2ccc[n+]([O-])c2)cc1.O=C1C=C2NCCOC2=CC1=NN=c1ccccn1O.[H]/N=C1\C=C(N)C(=NN=c2ccccn2O)C=C1C |
89,119,193 | C[B]c1ccc(S(=O)(=O)N(C)C[C@H]2CO2)s1 |
124,144,989 | CCCN1CCc2[nH]nc(C(=O)N3CCC(c4cccc(F)c4Cl)CC3)c2C1 |
89,604,478 | Cc1nc(COc2nc(C)n(-c3cc(-c4ccnc(C(C)(C)O)n4)ccc3C)c(=O)c2C)co1 |
66,570,474 | NC1(Cc2ccccc2)CCC(F)(F)CC1 |
52,521,494 | CS(=O)(=O)c1ccc(N[C@@H](c2ccccc2)[C@H]2CCCO2)cc1[N+](=O)[O-] |
169,192,126 | CC.CCOCCN(C)CC(=O)OCC(C)(C)N(C)C |
43,015,941 | Cc1ccc(C)c(NCC(=O)NC(=O)NCCc2cccs2)c1 |
136,058,854 | CCOc1cc(/N=N/c2c(S(=O)(=O)ON)cc3ccc(N)cc3c2O)c(OCC)cc1/N=N/c1cccc([P+](=O)ON)c1 |
90,147,847 | C=C1N=C(/C=C/C=C/C=C2/N(CCCS(=O)(=O)O)c3ccc(S(=O)(=O)O)cc3C2(C)C)C(C)(C)/C1=C/C(=C\C)C(=O)N(C)OCC(=O)Oc1c(F)c(F)c(F)c(F)c1F |
89,022,218 | CC(C)(C)OC(=O)Oc1ccc2c(c1)[I+]c1ccccc1O2 |
28,568,492 | CC[C@H](Oc1cc(C)ccc1C)C(=O)NCCCN1CCCCC1 |
40,149,316 | O=C1C[C@@H]2CS(=O)(=O)C[C@@H]2N1c1nc2ccc(Oc3ccccc3)cc2s1 |
140,853,173 | COc1ccc([S+](c2ccc(OC)cc2)c2cc3ccc(OC)cc3oc2=O)cc1 |
16,805,333 | COCCSc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C |
159,339,957 | CCc1ccc(-c2ncc(-c3c(C)noc3C)cc2[N+](=O)[O-])cn1.O=C=O |
99,695,141 | O=C(O[C@@H]1O[C@H]2COC(=O)c3cc(O)c(O)c(O)c3-c3c(cc(O)c(O)c3O)C(=O)O[C@H]([C@@H]1O)[C@H]2O)c1cc(O)c(O)c(O)c1 |
146,507,296 | O=C(O)c1cnn(-c2nc3ncn(COCc4ccccc4)c3c(=O)[nH]2)c1 |
124,826,303 | COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)C(C)(C)C)N2c3ccccc3C=C[C@H]21 |
166,704,246 | C=C(C)/C=C\C=C(\F)C(C)C |
70,920,559 | CCCC(C)Oc1ccc(CCN(C[P+]2(OC)OCO2)C[P+]2(OC)OCO2)cc1 |
145,197,493 | C#C.C=C(O)Cc1c(-c2ccc(Cl)cc2)cc2c(c1C)N(C)CCN2/C(C)=C\C.CC(C)(C)O.CNCC=O |
19,050,012 | CC(C)(C)[Si](Oc1ccc(-c2ncc(O)cc2Cl)cc1)(c1ccccc1)c1ccccc1 |
20,777,186 | CCc1nc2ccc(Cl)cc2n1C1CCCC1 |
171,051,555 | CC(C)(C)Cc1ccc(-c2ccccc2)nc1.CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cccc3c2oc2c4ccc(-c5ccccc5)cc4ccc32)nc2ccccc21.[Ir] |
67,362,260 | CC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@H]43)[C@@H]1C=CC2=O |
145,960,911 | CCCCCCCCCCNC(=O)CCCSC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CCCCN)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O |
70,377,906 | NC1(C(=O)O)CCCCC1CCCCC(=O)O |
123,287,068 | [H]/N=C(\O/C(N)=N/C(C)c1ccccc1)c1ccc2[nH]cc(-c3cnccn3)c2c1 |
59,759,893 | CC(C)N1CCC(N2C(=O)CCC(CNC(=O)c3ccc(Cl)s3)S2(=O)=O)CC1 |
87,758,568 | CN(c1ccnc(Cl)n1)c1ccc2c(nc(N)n2C)c1C(C)(C)C |
169,092,986 | CCCCC/C=C/C/C=C/CCCC/C=C/C(C/C=C/C/C=C/CCCCCC)CCC/C=C/NC |
46,852,681 | CN1CC[C@]23c4c5ccc(F)c4O[C@H]2[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)C=C[C@H]3[C@H]1C5 |
169,751,430 | C[C@H]1C[C@@H]2CN(c3nc(OCC4CCCN4C)nc4c3CCN(c3cccc5cccc(Cl)c35)C4)C[C@H]1N2 |
153,850,091 | C=CC(=O)C(CCC(=O)OO)C(=O)OO |
2,059,823 | CS(=O)(=O)c1ccc2nc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)O)sc2c1 |
155,417,398 | N#Cc1cc(C#N)c(-n2c3ccccc3c3c4[nH]c5ccccc5c4ccc32)cc1-n1c2ccccc2c2c3[nH]c4ccccc4c3ccc21 |
148,573,070 | CCC1(CC2CC2)CCCC1 |
143,767,594 | CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)Cc1ccccc1.NS(=O)(=O)c1cc(Br)ccc1Br |
90,453,449 | C=N/C(NC)=C(/C)C(N)/C=C/ONCC |
54,543,304 | CCCCC(O)C(C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(OC)c(OC)c1 |
163,209,696 | CNCc1cc(Br)n(S(=O)(=O)c2cccc(OCCCCOC)c2)c1 |
136,802,186 | Cc1ccc(OCC(=O)N/N=C\c2cc(Br)ccc2O)c(C)c1 |
157,951,538 | COC[C@H]1OCC[C@@H]1C[P+](=O)[O-] |
52,208,005 | COc1ccc([C@H](CC(=O)OC(C)C)NC(=O)C2CC2)cc1 |
135,262,842 | COc1ccc(C(NC(=O)Cc2ccc3c(ccn3CCC(=O)OC(C)(C)C)c2)c2ccc(C)o2)c(N2CCCCCC2)c1 |
154,390,060 | [O-][S+]1CCN(CCc2nc(-c3ccc4ncnc(Nc5ccc(Oc6ccccc6)cc5)c4c3)cs2)C1 |
45,834,160 | c1ccc(Cn2cc(Nc3ccc4nnnn4n3)cn2)cc1 |
69,077,026 | COc1cccc(N2CCN(CC(O)Cn3nc(-c4ccc(C(F)(F)F)c(SCCN5CCC(F)(F)C5)c4)c4c3CCNC4)CC2)c1 |
59,411,385 | Cc1sc2cc(C(=O)O)[nH]c2c1N(C)S(=O)(=O)c1cccs1 |
125,631,046 | CCCCNS(=O)(=O)c1ccc(OCC(=O)NCCO)c(Cl)c1 |
167,190,084 | CN1CC=C(c2ncc(C(=O)Nc3ccc(CN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)cc3)s2)CC1 |
20,935,818 | Cc1cc(-c2ccc(C)c(S(=O)(=O)NCCc3ccco3)c2)on1 |
94,832,909 | COc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)NC(C)C)cc2)c(OC)c1 |
72,244,347 | Ic1ccc(OC2CCOC2)nn1 |
44,142,073 | CC(=O)Nc1oc(-c2cccc3ccccc23)nc1C#N |
50,841,824 | O=C(Nc1ccccc1)c1ccc2oc(=O)n(CC(=O)N3CCN(c4ccccc4)CC3)c2c1 |
69,357,491 | CN1C2ONC(=O)[C@H]3CC[C@H]4[C@H]5CC[C@@H]1[C@](C)(C=C2C(C)(O)c1ccccc1)C5CC[C@]34C |
86,701,325 | CCC(C)(C)O[C@@H]1COC[C@H](NC(=O)c2nccc(OC)c2O)C(=O)O[C@@H](C)[C@@H]1OCC(C)C |
117,864,394 | c1ccc(-c2ccc3c(c2)c2cc4sc(-c5ccccc5)nc4cc2n3-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1 |
97,086,425 | C[C@@H](CC(=O)NS(=O)(=O)Cc1cccc2cccnc12)NC(=O)C1CCCC1 |
21,038,727 | CCCC[C@@](C)(O)C/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)N(C)C)=C[C@H]2C[C@H]1O |
134,251,939 | OC1(c2ccccc2-c2ccc3c(c2)oc2ccccc23)c2ccccc2C=Cc2ccc(Br)cc21 |
21,069,245 | CC(C)(C)OC(=O)C1(S(=O)(=O)N2CCC(CCC=O)CC2)CCOCC1 |
161,971,253 | CC(CC(=O)c1cc(-c2cc(F)nc(F)c2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(-c2ccc(F)nc2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(-c2ccnc(Cl)c2)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(CC(=O)c1cc(-c2ccncc2F)ncn1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.COc1cc(-c2cc(C(=O)CC(C)c3ncc(C(=O)Nc4c... |
97,414,801 | CO[C@@]1(CNC(=O)Nc2ccccc2C)CCSC1 |
137,633,065 | COc1ccc2c(c1)c(CN1CCN(C)CC1)c(Cl)n2S(=O)(=O)c1ccc(C(C)C)cc1 |
9,194,344 | COc1cc(/C=C/C(=O)N(Cc2cccs2)C[C@@H]2CCCO2)cc(OC)c1OC |
68,508,977 | O=C(c1cccc(Oc2ccc3c(c2)CCN(C2CCC2)CC3)n1)N1CCCCC1 |
168,871,817 | CN(Cc1cc(F)c2c(c1)CN(C1CCC(=O)NC1=O)C2=O)C1CCN(c2cccc(-c3cnc4ccc(N5CCC[C@@H]5c5cccc(F)c5)nn34)n2)CC1 |
91,483,288 | COc1cc(CCc2cc(NC(=O)c3cnc(C4CC=CCN4C)cn3)n[nH]2)cc(OC)c1 |
138,712,966 | C=CC[C@H]1C[C@@H](n2ccc3c(Cl)ncnc32)[C@@H]2OC(C)(C)O[C@H]12 |
25,108,338 | C/C(=N\NC(=O)[C@@H]1C(=O)NC[C@H]1c1ccccc1)c1ccc(Br)s1 |
94,082,885 | CSc1ccc(CCNC(=O)[C@@H]2CCCN(C(=O)c3cc(C)cc(C)c3)C2)cc1 |
88,360,659 | COc1ccc([B-](c2ccc(OC)cc2)(c2ccc(OC)cc2)C(C)(C)C)cc1.Cc1ccccc1C([S+]=O)c1ccccc1 |
42,379,886 | O=C(C[C@@]1(c2ccccc2)CC(=O)N(CCc2ccccn2)C1=O)N1CCN(c2ccccc2)CC1 |
159,021,963 | CONC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.NS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)N=C(c2ccc(Cl)cc2)c2ccccc2S3)cc1.O=C(Cc1ccccc1)NNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.O=C(NCc1cccnc1)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2.O=C(NNC(=O)c1ccc2c(c1)N=C(c1ccc(Cl)cc1)c1ccccc1S2)c1ccccc1 |
87,507,579 | CCCCCCC[P+](CCC)(CCCC)CCCCCCC |
25,648,672 | CC(C)n1ncc2cc(NC(=O)CCC(=O)c3ccc(F)cc3)cnc21 |
130,455,465 | CC(C)C1(F)CCC(C2(C)CC2)CC1 |
70,353,790 | CC(=Cc1ccc(C(C)(C)C)cc1)Cc1cnn(C(C)(C)C)c(=O)c1C |
97,990,864 | O=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@@H](c2ccc(Cl)cc2)C1=C(O)c1ccc(S(=O)(=O)N2CCCC2)cc1 |
78,379,663 | COC(=O)/C1=N\CC/N=C(\C(=O)OC)c2ccccc2NC(=O)C(=O)Nc2ccccc21.COC(=O)/C1=N\CC/N=C(\C(=O)OC)c2ccccc2NC(=O)C(=O)Nc2ccccc21.[Co].[Ni].[Ni] |
145,479,679 | C=C.Cc1cccc(Cl)c1.O=C(N[C@H]1CCc2ccccc21)c1nn(-c2ccc(Cl)cc2Cl)c2c1CCCCC2 |
17,381,192 | CCn1cc(CN(C)CC(=O)Nc2sc(C(N)=O)c(C)c2C(=O)OC(C)C)cn1 |
1,043,298 | C[C@@H]1CCCCN1[C@@H]1CC(=O)N(c2ccc(Br)cc2Br)C1=O |
169,310,005 | O=C1CCC(N2Cc3cc(N4CCN(Cc5c[nH]c6cnccc56)CC4)c(F)cc3C2=O)C(=O)N1 |
145,836,763 | C[C@H](C#N)C(O)(C(N)=O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1 |
100,768,894 | CCN(c1ccc2sc(C(=O)NCCCOC(C)C)cc2c1)S(=O)(=O)c1ccc(OC)cc1 |
101,274,177 | CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)NCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C |
135,128,222 | Cc1cc(Nc2nc(NC3CCCCC3)c3c(ccn3C)n2)sn1 |
124,694,458 | C[C@H]1CCCN(C(=O)CCS(=O)(=O)c2ccc3c(c2)CCC3)[C@@H]1CN |
158,967,172 | S=C1Cc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1Cc1ccccc1 |
140,535,238 | [H]/N=C1\NC(=O)c2nc(N3CCCCC3)nc(N)c21 |
164,543,465 | Cc1cc(-c2ccc(OC3CC3)cc2)ccn1.Cc1cn(-c2cc(CN3CCCC(N)C3)cc(NC=O)c2)cn1 |
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