CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
163,504,058 | [H]/N=C(\c1ccccc1)N(/C(=N/[H])c1ccc(-c2ccccc2-c2ccccc2-c2ccc(-n3c4ccccc4c4cc(C5=CCC(C)C=C5)ccc43)cc2)cc1)c1ccccc1 |
53,929,347 | COP(=O)(O)C(O)(CCCNC(=O)OCc1ccccc1)P(=O)(O)OC |
161,226,603 | C.C.C.C.C.C.C.C.C.C.CC1C(C)C(C)C1C.CC1CC(C)C(C)CC1C.CCC1C(C)CC(C)C1C.Cc1cc(C)c(C)cc1C.Cc1cc2cc(C)c(C)cc2cc1C.Cc1cc2cc3cc(C)c(C)cc3cc2cc1C.Cc1ccc(-c2ccc(C)c(C)c2)cc1C.Cc1ccc(Cc2ccc(C)c(C)c2)cc1C.Cc1ccc(Oc2ccc(C)c(C)c2)cc1C |
67,132,055 | [H]/N=C(\N)c1ccc(OCCNCCOc2ccc(C(N)=O)cc2)cc1 |
70,082,535 | CC(C)CC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)c1csc(C(=O)O)n1 |
98,658,652 | O=C(O)C[C@H]1C(=O)Nc2c(F)cccc21 |
161,260,358 | CC(C)C1CCOCC1.CC(C)c1ccc2c(c1)CCCC2.CC(C)c1ccc2nccn2c1.CC(C)c1ccc2scnc2c1.CC(C)c1cccc2[nH]c(C(C)(F)F)nc12.CC(C)c1cccc2[nH]cnc12.CC(C)c1cccc2c1C(=O)CC2.CC(C)c1cccc2c1C(=O)N(C)C2.CC(C)c1cccc2c1CCC2=O.CC(C)c1cccc2c1CCN(C1COC1)C2.CC(C)c1cccc2c1CN(C)C2=O.CC(C)c1cccc2c1CN(C1CCC1)C2.CC(C)c1cccc2c1ccn2C.CC(C)c1cccc2nn(C)cc12.C... |
13,364,524 | Cc1ccc2c(c1)CC(C(=O)O)N2C(=O)C(C)CC(C)C(=O)O |
170,574,322 | Cc1cn(CC(F)(F)F)nc1Nc1nccc(-c2csc(-c3cccc(C4(O)CCN(C)C4=O)c3)n2)n1 |
147,931,033 | CC(=O)c1ccc(-c2cc(C)ccc2NNc2ccc(C)cc2)cc1 |
99,885,613 | C[C@H]1CC(C)(C)N(C)c2ccc(/C=N\NC(=O)c3cc4cc(Cl)ccc4o3)cc21 |
77,505,297 | NC(=O)C1CN(c2ccc(C3CCSCC3)cc2)C(=O)O1 |
5,858,646 | O=C(/C=C/c1ccccc1)OCc1cc([N+](=O)[O-])ccc1SC1CCCCC1 |
67,727,574 | C=C1NC(=O)N(CCCN(C)C)C1(N)c1cccc(Oc2ccc(Cl)cc2)c1 |
159,543,918 | COc1ccc(C(=NO)C(F)(F)F)cc1.O=S(=O)(O)CCSc1ccc(O)cc1 |
5,307,941 | O=C1CCc2cc(S(=O)(=O)NC(Cc3ccccc3)C(=O)NCC3CCCO3)ccc2N1 |
62,655,848 | CC(C(=O)NC(C)(C)C)N1CCCC(C=O)C1 |
11,501,815 | O=C(NC1CN2CCC1CC2)c1cccc2nc(-c3ccc(Cl)cc3)oc12 |
168,903,138 | CC(O)C#C[C@H]1CN(C(=O)OC(C)(C)C)CCO1 |
156,127,440 | [H]/N=C1/C(c2ccc(-c3cc(N)ccc3N)cc2)=Cc2c(-c3ccccc3)nc3ccccc3c2/C1=N/[H] |
28,946,939 | O=C(Nc1ccc(OCC(=O)N2CCOCC2)cc1)c1ccc(OC(F)(F)[C@H](F)C(F)(F)F)cc1 |
54,761,414 | CC#Cc1cc2cnc(Nc3ccc(C4CCCNC4)cc3)nc2n(Cc2ncccc2C(F)(F)F)c1=O |
143,865,802 | COc1ccc(CC(CCCc2ccc(C)cc2)CN2CCCC2)cc1.NO |
125,766,425 | N#C/C(=C/c1ccccc1OCc1ccccc1)C(=O)Nc1ccc(Cl)c(Cl)c1 |
159,686,046 | CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4N)s2)cc1C#N.CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NC(=O)CN(C)C)s2)cc1C#N.CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@@H]4NCC(=O)N3CC[C@H](O)C3)s2)cc1C#N.CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@H]4NC(=O)N3CC(O)C3)s2)cc1C#N.CC(C)Oc1ccc(-c2ncc(-c3cccc4c3CC[C@H]4NC(=O)N3CCCC3)s2)cc1C#N.CC(C)Oc1ccc(-c2... |
140,267,737 | CC(C)(C)OC(=O)NCCCOCCOCCCCCN |
159,006,919 | C.C.CC.CC.CC(C)(C)OC(=O)N1CC2(CCN2)C1.CC(C)(C)OC(=O)N1CC2(CCN2C(=O)NCc2ccc(Cl)cc2Cl)C1.CC(C)(C)OC(=O)N1CC2(CCN2S(=O)(=O)c2ccc(F)cc2)C1.CC(C)(C)OC(=O)N1CC2(CCN2c2ncccn2)C1.CC(I)I.CCI.CCI.CCN(CC)CC.CI.CI.CI.CI.Clc1ncccn1.I[V](I)I.I[V](I)I.I[V](I)I.O=C(CCCCc1ccccc1)N1CC2(CCN2Cc2ccccc2)C1.O=C(CCc1ccc(Cl)cc1Cl)N1CC2(CCN2S(=... |
69,174,422 | CC(C)(C)OC(=O)NCC(=O)Nc1ccc(S(=O)(=O)CO)c(Cl)c1 |
159,503,794 | C.CC(C)(C)N1C2COCC1COC2.CC(C)(C)N1CC2CC1CO2.CC(C)(C)N1CC2CCC(C1)N2.CC(C)(C)N1CC2CCC(C1)O2.CC(C)(C)N1CC2CCC(C2)C1.CC(C)(C)N1CCC2(CCCN2)CC1.CC(C)(C)N1CCS(=O)(=O)CC1.CC(C)(C)N1CC[S+]([O-])CC1.CC(C)(C)OC(=O)N1C2CCC1CN(C(C)(C)C)C2.CN1CC2CC1CN2C(C)(C)C.CN1CC2CC1CN2C(C)(C)C.CN1CC2CCC1CN2C(C)(C)C |
19,748,710 | C=CC(CO)CCCCCCCCCC |
146,307,441 | O=C(NCc1ccnc(Cl)c1)n1c2c(c3cc(Br)ccc31)CN(CC=Cc1ccc(Cl)cc1)CC2 |
46,335,370 | O=C(Nc1ccc(F)c(Cl)c1)N1CCN(C2=Nc3ccccc3Oc3ccccc32)CC1 |
156,913,023 | CCCCCC/C=C\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCCCCC(C)C |
67,075,509 | CCC(N)[C@]1(c2ccccc2)C[C@H]2C[C@H]1CC2Oc1cc2cc[nH]c(=O)c2cc1Cl |
155,212,200 | CC(=O)SCc1ncc(-c2cc(Cl)ccc2Cl)o1 |
170,756,038 | CCCC(CC)c1ccc(C(C(=O)OCC)C(=O)N2CCC(c3nccs3)CC2)cc1 |
145,011,689 | O=C(O)CCc1ccc2c(c1)CCCC(C1CCCC(CC3CCCCCC3)C1)O2 |
165,077,599 | C=C1c2cccc(C(C)C)c2CN1C.CC(=O)Cn1nc(C)c(C(C)C)c1C.CC(C)[C@@H](C)NC(=O)N(C(C)C)C(C)C.CC(C)[C@@H](C)NC(=O)N(C)C.CC(C)[C@@H](C)NC(=O)NC(C)(C)C.CC(C)[C@@H](C)NC(=O)NC(C)(C)C(F)(F)F.CC(C)[C@@H](C)NC(=O)NC1(C)CC(C)(F)C1.CC(C)[C@@H](C)NC(=O)NC1CC2(CC2)C1.CC(C)[C@@H](C)NC(=O)NC1CCC1.CC(C)[C@@H](C)NC(=O)NC1CCCCC1.CC(C)c1ccccc1-... |
155,406,301 | Cn1cc(-c2cc(-c3ccc(N4C[C@@H]5C(CNC(=O)C(C)(C)C)[C@@H]5C4)nc3)c3c(C#N)cnn3c2)cn1 |
144,150,695 | CC.CCC.CSCCOCn1cc(C)c2nc(-c3cccnc3F)cnc21 |
142,619,846 | CC(C)(C)CNC=O.CCCC(=O)N1Cc2ccccc2CCc2ccccc21 |
51,057,100 | COc1ccc(Cn2c(=O)c3ccccc3n(CCNCCOc3ccccc3OC)c2=O)cc1 |
163,682,618 | Cc1cc(Oc2ccccc2)ncc1-n1ncc(C(=O)c2cc3cc(C(=O)N4CCOCC4)ccc3n2COCC[S+](C)C)c1N |
159,362,265 | [CH2-]C=O.[CH2-]C=O.[Ti+2] |
134,273,181 | CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)N4CCC4)cc3Cl)cs2)ccn1 |
146,361,879 | c1ccc(N(c2ccccc2)c2ccc3c(c2)sc2cc4c(cc23)C2(c3ccccc3-c3ccccc32)c2cccc3c(N(c5ccccc5)c5ccccc5)ccc-4c23)cc1 |
95,606,133 | Cc1cc(C)n(C[C@H]2CCCN2C(=O)[C@H](C)c2c(C)noc2C)n1 |
58,118,038 | CC(C)(C)c1ccc(N2CCN(C(=O)COC3CCC(Nc4ccc([N+](=O)[O-])c(C#N)c4)CC3)CC2)cc1 |
146,331,396 | CC(C)c1ccc(CCCCN2CCOCC2)cc1 |
53,437,152 | CN(C)CC(C)(CCCN)c1cccc2ccccc12 |
121,460,236 | CC(C)N1CC(=O)CC(=O)C1 |
141,624,242 | O=C(Nc1sc2c(c1C(=O)O)CCNC2)c1ccc(Cl)nc1NC1CCN(CCO)CC1 |
68,306,416 | CC(C)(C)C#CC1CC(I)=C(C(=O)O)S1 |
154,995,142 | NC(N)c1ccc(-n2oc3cc(O)ccc32)cc1 |
4,257,837 | O=C(Nc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl |
122,490,977 | CC1(C)CC(I)CC(C)(CI)C1 |
163,247,953 | Cn1cc(SNc2nc(Cl)c(C(F)(F)F)c(Cl)n2)cn1 |
118,400,483 | N#Cc1ccc2c3c(cccc13)-c1cc(-c3ccc(-c4ccc5ccc6c(-c7ccccc7)ccc7ccc4c5c76)nc3)ccc1O2 |
17,786,892 | CC(C)=C(O)C(O)CO.CCCCO |
156,482,227 | Brc1cnn2c(NCc3nc4ccccc4[nH]3)nc(N3C[C@H]4CCCN[C@H]4C3)nc12 |
161,722,380 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc5c(c4)Oc4ccccc4O5)cc3)c3ccc4c(c3)c3ccccc3n4-c3ccccc3)cc21.CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccc5c(c4)Oc4ccccc4O5)cc3)cc21.c1ccc2c(c1)Oc1ccc(N(c3ccc4c(c3)Oc3ccccc3O4)c3ccc4c(c3)Oc3ccccc3O4)cc1O2 |
70,316,049 | CSc1nccc(-c2cn(C)nc2I)n1 |
43,908,910 | O=C(NCc1ccccc1-n1ccnc1)c1ccccc1CCc1ccccc1 |
142,597,294 | Cc1ccc2c3ccc4c(=O)n5c6cc(N)ccc6nc5c5ccc(c6ccc(C)c1c26)c3c45 |
142,595,484 | C=C(F)C(=O)N1CCN(c2nc(OC)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1 |
142,315,546 | C=CC(=O)OCc1cc2ccccc2c2c1sc1ccc3ccccc3c12 |
168,739,632 | CC1(C)c2ccccc2-c2cc3ccc4cccc(N(c5ccccc5)c5cc(-c6ccccc6)c6ccccc6c5)c4c3cc21 |
87,558,255 | Cl[Ti]Cl.OC(c1ccccc1)c1ccccc1-c1cccc2c1Cc1ccccc1-2 |
70,664,071 | O=C(O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@H](C(=O)NCC(=O)c1ccc(-c2cnc4cc(Br)ccc4n2)cc1)C3 |
58,967,314 | O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCC(CN2CCN(C3CCN(Cc4ccccc4)C3)CC2)CC1Cc1ccccc1 |
160,071,633 | CC(=O)C1C(=O)C[C@H](c2ncsc2Br)NC1=O.CCOC(=O)C[C@@H](N)c1ncsc1Br.CCOC(=O)C[C@@H](NC(=O)CC(C)=O)c1ncsc1Br.COc1cncc(-c2scnc2[C@H]2Cc3nc(N)nc(C)c3C(=O)N2)n1.COc1cncc(B(O)O)n1.Cc1nc(N)nc2c1C(=O)N[C@@H](c1ncsc1Br)C2 |
52,914,280 | COc1ccc(CN2CCCc3cc(Cc4cc([C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)ccc4Cl)ccc32)cc1 |
124,298,377 | CC(C)(C)OC(=O)[C@](C)(CN)c1ccccc1 |
146,575,989 | CCS(=O)(=O)Nc1ccc(Nc2c(C)cc(F)cc2C)c(-n2cc(C)c(=O)c(NC)c2)c1 |
164,055,620 | CC(C)(C)c1ccc(CN2C(=O)S/C(=C\c3cc(O)c(O)c(C(F)(F)F)c3)C2O)cc1 |
10,292,784 | COc1ccc(-c2noc(N)c2C(=O)NCc2cccc3ccccc23)cn1 |
10,260,646 | COC1=C(Br)[C@@H](O)[C@]2(C=C1Br)CC(C(=O)NCC(O)c1cc(Br)c(OCC(O)CNC(=O)C3=NO[C@]4(C=C(Br)C(OC)=C(Br)[C@@H]4O)C3)c(Br)c1)=NO2 |
121,360,149 | CCCC1(CCC)C(O)=C(C#N)C[C@@]2(C)/C1=C\CC[C@@H]1CCC3(OCCO3)[C@@]1(C)CC[C@H]2C |
89,371,020 | C=C=c1/c(=C2/Sc3ccc(C(C)(C)C)cc3S2)c(=O)n(CC)c(=O)n1CC |
158,470,706 | NCCc1ccc(O)c(O)c1.O=S(F)(F)(F)F.O=S(F)(F)=NCCc1ccc(O)c(O)c1 |
16,824,157 | Cc1cccc2sc(N(CCCn3ccnc3)C(=O)c3ccco3)nc12 |
53,111,185 | COc1ccc(Cn2nnc3cc(C(=O)Nc4cc(C)ccc4C)ccc32)cc1 |
139,019,312 | c1cc(CNc2ccc(-c3ccncc3)cn2)nc(N2CCOCC2)c1 |
164,097,528 | CC(C)(C)N1CC2CCC(C1)N2.CC(C)(C)N1CC2CCC(C1)O2.CC(C)(C)N1CCN(S(C)(=O)=O)CC1.CC(C)(C)N1CCNC(=O)C1.CC(C)(C)N1CCNCC1.CC(C)(C)N1CCOCC1.CC(C)(C)N1CCS(=O)(=O)CC1.CC1CN(C(C)(C)C)CC(C)O1.CCN1CCN(C(C)(C)C)CC1.CCN1CCN(C(C)(C)C)CC1.CCN1CCN(C(C)(C)C)CC1=O.CN1C2CCC1CN(C(C)(C)C)C2.CN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C)C)CC1.CN1CCN(C(C)(C... |
3,460,739 | Cc1c(C=NNC(=O)C23CC4CC(CC(C4)C2)C3)c(O)n(C)c(=O)c1C#N |
125,125,380 | C/C=C(\C)C(=O)O[C@@H]1C[C@H](OC(C)=O)[C@]2(C(=O)OC)CO[C@H]3[C@@H](O)[C@]45CO[C@@](C(=O)OC)(O[C@]6(C)[C@H]7C[C@@H](O[C@H]8OC=C[C@]87O)[C@@]46O)[C@H]5[C@@]1(C)[C@@H]32 |
23,431,452 | CC(C)(CCCC(=O)CCCC(=O)CCCC(C)(C)Cc1cc(=O)[nH]o1)Cc1cc(=O)[nH]o1 |
157,091,194 | CC(Cl)(Cl)C(C(=O)[O-])c1ccccc1.CC(Cl)(Cl)C(C(=O)[O-])c1ccccc1.CC(Cl)(Cl)C(C(=O)[O-])c1ccccc1.[Ti+3] |
87,196,308 | COCCCNC(=S)N1C2CCC1CN(c1ncnc3[nH]ccc13)C2 |
142,443,180 | CC1CCCC(O)C2CCC2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)N[S+]([O-])C1C.CC=O.CN1CCCC1 |
833,513 | Cc1ccn(C(=O)c2ccc(NC(=O)CC(C)C)cc2)n1 |
44,560,788 | COC(=O)CNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@@H]4CC5(CC[C@]4(C)[C@H]3C[C@H](OC(C)=O)[C@]12C)OOC(C)(C)OO5 |
28,804,160 | CCOc1ccc([C@@H]2C(=C(O)c3ccc(OC)cc3)C(=O)C(=O)N2CCN(CC)CC)cc1OCC |
150,875,813 | CCCCC(CC)CC(SOC(C)=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 |
87,581,560 | O=[N+]([O-])c1nc(Br)ccc1O.O=[N+]([O-])c1ncccc1O |
92,558,341 | COCC(=O)N1CCO[C@@](Cc2cccc(-c3ccc(C)cc3)c2)(C(=O)N(C)C)C1 |
43,315,164 | CCCC(C)N1CCC(NC)C1 |
58,956,646 | CC(C)c1ccc2c(c1)C(N1CCCC1=O)CC(c1cccc(O)c1)N2 |
11,989,681 | CC(C)(C)NC(=O)NCC(NC(=O)C1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O |
167,357,783 | Cc1ccc2c(oc3c(-c4ccc(C5CCCCC5)cc4)c(C#N)ccc32)c1-c1cc(C(C)C)c2ccccc2[n+]1C |
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