CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
169,123,785 | CC(=O)c1c(C)ccc(-c2cnn(C)c2)c1C |
126,756,454 | CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCOC(=O)N(c1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1)c1ccc(S(C)(=O)=O)cc1OCC(F)(F)F |
42,635,270 | CCNS(=O)(=O)c1ccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)cc1 |
66,934,268 | Cc1c(CN2CCN(C(=O)OC(C)(C)C)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3C(F)(F)F)nc12 |
68,424,173 | COCCOCOc1ccc(OC(=O)c2ccccc2)c(C(=O)OC)c1 |
68,679,149 | O=C(c1cc(F)cc(Cl)c1)C1CCCCN1C(=O)O |
155,182,613 | COC(=O)c1ccc2c(CN3C(=O)[C@@H](NC(=O)C(C)NCC(=O)OC(C)(C)C)CNc4ccccc43)c(OC)ccc2c1 |
40,826,743 | COc1ccc(CCNC(=O)[C@@H](C)Oc2ccc3c(c2)c2ccnc4c5ccccc5c(=O)n3c24)cc1OC |
142,501,114 | CC.Cc1coc(N2CCOCC2C)n1 |
167,172,591 | Cc1ccc(OC2CCC3(CC2)CC(O)(c2c(-c4c(C)cccc4C)noc2C2CC2)C3)cc1 |
162,285,904 | CC(O)=CC(C)O.CC(O)=CC(C)O.CCc1cc(CC)cc(-c2nccc3c(CC(C)C)cc(CC(C)C)cc23)c1.Cc1cc(C)cc(-c2ncc(C3CCCCC3)c3cc(C4CCCCC4)ccc23)c1.Cc1cc(C)cc(-c2ncc(C3CCCCC3)c3cc(C4CCCCC4)ccc23)c1.Cc1cc(C)cc(-c2nccc3c(C4CCCCC4)cc(C4CCCCC4)cc23)c1.OC(=CC(O)C1CCCCC1)C1CCCCC1.OC(=CC(O)C1CCCCC1)C1CCCCC1.[Ir].[Ir].[Ir].[Ir] |
100,168,564 | CC[C@H](Oc1ccc(C)cc1C)C(=O)NCCSCc1ccccc1Cl |
24,726,687 | O=C(c1cccc(C2OCCO2)c1)c1ccc(Cl)cc1F |
126,153,261 | CC[C@@H](C)NC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(=O)(=O)c1ccc(C)cc1 |
70,075,094 | CC(C)(C)OC(=O)[C@@H]1CCCN1C(=O)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(Cc1ccccc1)C(=O)O |
92,662,267 | Cc1ccc(/C=N\NC(=O)c2ccc(CN3CCN(Cc4ccccc4)CC3)cc2)cc1 |
91,772,651 | COc1cc(N[C@@H]2COCC[C@@H]2OCC(=O)O)nc(OC)n1 |
163,760,149 | C=C1NC(=O)O[C@H]1c1ccccc1 |
59,527,360 | Cc1c(COCCCCOCCCC(F)(F)F)[nH]c2ccccc2c1=O |
131,993,756 | Nc1ncnc2sc3c(c12)C(C1CCC[C@H](N)C1)CC3 |
145,277,776 | CCN1c2ccc(C(=O)NCCc3ccc(S(N)(=O)=O)cc3)cc2NC(=O)c2ccccc21 |
54,165,407 | COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(Oc3ccc(Cl)cc3)cc2)cc1OC |
164,898,478 | COc1ccc2ccc3nc(-c4cccc5ccccc45)oc3c2c1 |
141,327,007 | CC(O)C(=O)c1c(F)cc(F)cc1F |
89,598,490 | CC[C@H](C)OC(=O)[C@@H](C)N |
134,464,407 | COc1ccc(-c2cccc3c(CO)cccc23)c(OC)c1P(C1CCCCC1)C1CCCCC1 |
70,201,330 | O=C1NC(=O)C(c2cn(CCCn3cnc(CO)c3)c3ccccc23)=C1Nc1cccc(Cl)c1 |
47,010,737 | CCCCn1c(=O)[nH]c(=O)c2c1nc(CN(C)C1CCCCC1)n2C |
95,373,934 | CCOc1ccc(NC(=O)c2ccccc2N2C(=O)[C@@H]3Cc4c([nH]c5ccccc45)[C@H](c4cccc(OC)c4)N3C2=O)cc1 |
169,014,256 | CC1(C)c2ccccc2-c2cc3c(cc21)c1ccccc1n3-c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1 |
60,009,269 | CC(=O)N1CCC(CC(=O)N2CCN(C(c3ccc(Cl)cc3)c3cccs3)C[C@@H]2C(C)C)CC1 |
158,405,300 | BrBr.CC(=O)N=C(N)N.CC(=O)Nc1nc(-c2cccc(C)c2)c(-c2ccc3c(c2)n(C)c(=O)n3CC(C)C)[nH]1.Cc1cccc(C(Br)C(=O)c2ccc3c(c2)n(C)c(=O)n3CC(C)C)c1.Cc1cccc(CC(=O)c2ccc3c(c2)n(C)c(=O)n3CC(C)C)c1.O=COO |
58,997,468 | COCc1nnc(-c2cnc(-c3cccc(C)c3C)cn2)o1 |
98,099,435 | COc1ccc(N(C(=O)c2snc(C(=O)NC3CCCCC3)c2N)[C@H](C(=O)NCCc2ccccc2)c2ccc(O)cc2)cc1 |
142,580,226 | O=C(NC1(c2ccc3c(n2)CCCN3C(=O)C2CC2)CCC1)c1ccc(Cl)cc1 |
67,372,792 | CC1(O)CCN(c2cccc(C3=CNC4=NCC=C4N3C(=O)C(C)(C)C)c2)CC1 |
21,220,919 | O=Cc1cc(-c2cnoc2)cc2ccoc12 |
10,447,562 | COC(=O)COc1c(F)cc(S(=O)(=O)Cl)cc1F |
160,144,210 | C=CCNc1nc2c(ncn2C(C)C)c(=O)[nH]1.C=CCNc1ncnc2c1ncn2C(C)C.CC(C)n1cc(C(F)(F)F)c(=O)[nH]c1=O.CC(C)n1cc(C(F)(F)F)c(N)nc1=O.CC(C)n1cc(C(F)(F)F)c2c(=O)[nH]c(N)nc21.CC(C)n1cc(C(F)(F)F)c2c(N)ncnc21.CC(C)n1cc(F)c(=O)[nH]c1=O.CC(C)n1cc(F)c(N)nc1=O.CC(C)n1cc([N+](=O)[O-])c(=O)[nH]c1=O.CC(C)n1cc([N+](=O)[O-])c(N)nc1=O.CC(C)n1cc([N... |
57,611,617 | COC(O)[C@]1(C(F)(F)F)OC(=O)Nc2ccc(Cl)cc21 |
58,683,527 | CNC[C@@H](CCN1CC(N2CCSCC2)C1)c1ccc(Cl)c(Cl)c1 |
93,972,150 | O=C(NCc1nnc2n1CCCCC2)N1CCC[C@@H]1c1ccncc1 |
156,043,321 | C[C@H]1CCCC(c2coc(-c3cc(Cl)ccc3-n3cc(C#N)nn3)cc2=O)c2cc(ccn2)-c2c(cnn2C(F)F)NC1=O |
146,588,434 | C=N/C=C(\C=N/CSC)C(=O)SN(F)c1ccc(F)cc1 |
71,254,734 | Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(N[C@@H](C)CO)c2c1 |
170,357,456 | COc1cc(N2CCC(NC(=O)O)CC2)nc(-c2ccc(C#N)c(F)c2)c1Br |
92,636,654 | CC(=O)N(C)Cc1cc(N(C)C)nc([C@H]2CCCCN2C(=O)Cc2ccc(F)cc2)n1 |
129,102,775 | O=C(C1CCCCC1)N1Cc2cc(F)cnc2Nc2ccc(Br)cc21 |
18,957,122 | Cc1cc(C)c2ncc(NC(=O)/C=C/c3cc(C)c(O)c(C)c3C)c(-c3ccccc3Cl)c2c1 |
155,119,316 | [H]/N=C(\N)CN/N=C/c1ccncc1Cl |
158,831,202 | CC(=O)NC1C(O)OC(CN=[N+]=[N-])[C@@H](N=[N+]=[N-])[C@@H]1O.CC(=O)NC1C(O)OC(CO)[C@@H](N=[N+]=[N-])[C@@H]1O.CCC1OC(O)C(NC(C)=O)[C@@H](O)[C@@H]1C.CCC1OC(O)C(NC(C)=O)[C@@H](O)[C@@H]1N=[N+]=[N-] |
138,688,010 | NC(=O)OC1Cc2cc(Cl)ccc2-n2c(nnc2C2CCN(c3ccccn3)CC2)C1 |
19,870,218 | CCCCC1CCC(CSc2c(SCC3CCC(CCCC)CC3)c(SCC3CCC(CCCC)CC3)c(SCC3CCC(CCCC)CC3)c(SCC3CCC(CCCC)CC3)c2SCC2CCC(CCCC)CC2)CC1 |
154,933,413 | NCc1ccc(Oc2ccc(-c3cccc(C(N)=O)n3)cc2)c(-c2cn[nH]c2)c1 |
125,798,522 | N#C/C(=C\c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)C(=O)Nc1ccc(O)cc1 |
144,458,028 | C[C@](F)(CO)C(N)c1ccccc1F |
67,775,015 | CCOC(=O)/C=C/CC(c1cc2nn(-c3ccc(C)cc3)c(C(=O)NC)c2cc1C1CC1)S(C)(=O)=O |
18,707,109 | NC1(N2CCCC2)CCCCC1 |
40,442,857 | Cc1cc(-c2nn(-c3ccccc3)c3c2[C@@H](c2ccc(Br)s2)C(C#N)=C(N)O3)n(C)n1 |
59,109,384 | CCC1(Oc2ccc(C)cc2C)CNC1=O |
87,291,343 | CCCCCCC(CCC(C)=O)OC |
170,674,771 | C[C@H]1CN(S(C)(=O)=O)CCN1C1CC(C(=O)Nc2nc3ccc(-c4cnc(CO[C@H]5CCC[C@@H]5O)nc4)cc3s2)C1 |
158,611,800 | CC(C)(C)c1cccc(C(C)(C)C)c1.CC1CCC(C)CC1.CC1CCCC(C)C1.CCC(C)(C)C.CCC1(C)CC(C)CC(C)(C)C1.CCC1CCCC(CC)C1.CCCn1c(=O)n(CCC)c(=O)n(CCC)c1=O.CCOCC.CCOCCOCC.CCc1cccc(CC)c1.CCn1c(=O)n(CC)c(=O)n(CC)c1=O.Cc1ccc(C)c(C)c1.Cc1ccc(Cc2ccc(C)cc2)cc1.Cc1cccc(C)c1 |
145,609,640 | CSNc1ccc(O)cc1F |
25,876,866 | Cc1cc(OC(C)(C)C(=O)N[C@@H](C)[C@H]2CCCO2)ccc1Cl |
163,939,674 | C#Cc1cc(Nc2ncnc3cnc(NC(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=C(C#CC)C4)cc23)ccc1Br.C#Cc1cc(Nc2ncnc3cnc(NC(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=C(C#N)C4)cc23)ccc1Br.C#Cc1cc(Nc2ncnc3cnc(NC(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N=C(C(F)(F)F)C4)cc23)ccc1Br.C#Cc1cc(Nc2ncnc3cnc(NC(=O)/C=C/C[N+](C)(C)CC4=C([N+](=O)[O-])N... |
164,704,107 | Cc1ccccc1-c1nc2c3[c-]c(Oc4[c-]c5c(cc4)c4cccc6c7c(-c8ccccc8)ccnc7n5c46)ccc3c3ccccc3n2c1-c1ccccc1C.[Pt+2] |
70,018,726 | CCCCCCCCCCN(CCCCCCCCCCCc1ccc(O)cc1)C(=O)O |
165,104,512 | C=C1C=CC=C(C(=O)NCCCN(CCCCN(CCCCC(=O)c2cccc(=O)n2O)C(=O)c2cccc(=O)n2O)Cc2cccc(=O)n2O)N1O |
155,012,407 | Cc1cc(-c2n[nH]c3ccc(-c4ccn(C(CO)c5cccc(Cl)c5)c(=O)c4)c(F)c23)ccn1 |
88,643,653 | CC(C)=C(C(=O)OCc1ccc([N+](=O)[O-])cc1)N1C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]1SC(C(N)=O)=P(c1ccccc1)(c1ccccc1)c1ccccc1 |
129,592,415 | CC(C)Oc1cccc(CNC[C@]2(O)CN(S(=O)(=O)c3ccccc3)C[C@H]2O)c1 |
154,466,082 | CC(C)(O)c1cncc(O[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(N)=O)c1 |
118,273,484 | O=C(c1ccc2cc(Oc3ncc(F)cn3)ccc2n1)N1CCNCC1 |
40,953,220 | CC(=O)c1cccc(NC(=O)[C@H](C)Oc2ccc(F)cc2Cl)c1 |
49,863,839 | O=c1c2ccccc2cc2n1Cc1c-2nc2cc(Cl)ccc2c1CNCCCn1ccnc1 |
137,223,206 | O=P(CCSc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)(NCc1ccccc1)NCc1ccccc1 |
164,558,520 | CNc1c(N)ncc(Oc2cnn3cc(N(C)C(=O)C4CC4)ncc23)c1Cl |
22,172,033 | C/C=C/CCCCCCCC(F)F |
95,085,811 | COc1ccc(CNC(=O)[C@H]2CCCN(c3ncc(-c4cccc(F)c4)cn3)C2)cc1 |
140,201,001 | Cc1cc(C)nc(NC(=O)Cc2cccc3ccc(-c4cccc(N5CCOCC5)c4)nc23)c1 |
88,750,451 | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(C(N)=S)cc3)CS[C@H]12)c1nsc(N)n1 |
97,793,570 | C[C@@H]1CN(C(=O)CCS(=O)(=O)N(C)C)[C@H]1c1ccccc1 |
145,348,915 | CCN(CC)CCCNc1nc(NCCCN(CC)CC)nc(Nc2ccc(N)cc2)n1.CNc1cc(NC(=O)C(N)C(C)=O)ccc1NC=O |
92,732,891 | CNC(=O)N1c2ccccc2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1 |
169,428,022 | CC.CC.CC.CC.N.[Y] |
60,623,837 | Cc1cc(C(=O)COc2ccccc2Br)c(C)n1C |
163,987,307 | NCCO.NCCO.NCCO.O=C(O)O |
117,617,605 | CC1CN(c2cc(C(C)C)ccn2)C1 |
143,862,520 | CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@H](C/C=C/c1ccccc1)C(=O)NO |
158,040,381 | CCOc1cccc(C(=O)Br)c1COc1ccn(C)n1 |
156,099,559 | COC(=O)N1CC(C(=O)N(C)OC)C1 |
19,866,232 | CCCCCCCc1ccc(-c2ncc(-c3ccc(OC(=O)CCCCCCC(C)CCCC)cc3)cn2)cc1 |
49,194,532 | O=C(NCc1ncc(-c2ccccc2)o1)c1ccc2c(c1)COC2 |
169,763,494 | Cc1c(-c2cnc(C(=O)O)o2)nc(CN2CCC(c3cccc4c3OC(C)(c3ccc(Cl)cc3F)O4)CC2)n1CC1CCO1 |
154,395,999 | COc1cc2c(c(Cl)c1Cl)C(=O)C(c1cccs1)C2 |
57,503,741 | Cc1nc2cnc(Cl)cc2c(=O)n1-c1ccc(OCCCN2CCC[C@H](C)C2)cc1 |
153,402,974 | COCc1nc2c(OCc3ccccc3)ncnc2n1C1CCCCO1 |
19,377,719 | CC(=O)n1ccc2c1CCn1ccnc1C2=C1CCN(C)CC1 |
125,785,347 | O=C(O)c1ccc(COc2ccc(/C=C3\S/C(=N\Cc4ccccc4)N(Cc4ccccc4)C3=O)cc2I)cc1 |
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