CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
43,908,253 | Cc1ccc(CS(=O)(=O)Nc2cccc(C(=O)c3ccc(C(C)(C)C)cc3)c2)cc1 |
42,277,836 | CC(C)CCN1CCC([C@@]2(Cc3ccccc3)NC(=O)N(CCc3ccccn3)C2=O)CC1 |
95,270,485 | C[C@@H]1C[C@H](C)CN(C(=O)c2ccccc2-n2cnnn2)C1 |
167,492,225 | CCC(C)C(=O)OCC1OC(OC(=O)c2ccccc2N)C(O)C(OP(O)O)C1O |
163,399,593 | N#Cc1ccc(NC2CCC(n3cc(C(N)=O)c4cccnc43)CC2)cc1C(F)(F)F |
88,925,895 | Oc1ccc(-c2sc3c(sc4cc5c(cc43)sc3c(I)c(-c4ccc(O)cc4I)sc35)c2I)c(I)c1 |
169,991,422 | CC(C)C[C@@H]1NC(=O)C2CCCCCCC(NC(=O)[C@H](Cc3cn(CC(=O)O)c4ccccc34)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H]3CCC4CC[C@@H](NC(=O)[C@@H]5C[C@H](O)CN5C(=O)[C@H](Cc5ccc(O)cc5)NC(=O)CSCCN(C)C1=O)C(=O)N43)C(=O)N2C |
93,986,269 | C[C@@H](NC(=O)c1nc(N2CCCC2)ncc1Cl)c1ccccn1 |
167,510,047 | CO[C@H]1CC2[C@@H]([C@H](O)C[C@@H]3C[C@H](O)CC[C@]23C)[C@@H]2CC[C@@H]3[C@@H](CCc4ncc5cccc(C)c5n4)CC[C@@]132 |
165,085,673 | Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)cnn1Cc1cnn(C)c1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)n[nH]c1Cc1cnn(C)c1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(C#N)nn(C)c1Cc1cn(C)nc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(CC(F)F)noc1Cc1cn(C)nc1-2.Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(c(C)nn1CC1CC1)Cc1c(Cl)nn(C)c1-2 |
159,896,277 | C.C.C=C(OC(C)C)C(c1ccc(C(C)C)cc1)(c1ccc(C(C)C)cc1)C(C)C.CC.CC.CC.CC.CC(C)CNC(=O)N(CCCCCCSC1CC(=O)N(CCC(=O)CC(C)C)C1=O)CCCCCCSC1CC(=O)N(CCC(=O)CC(C)C)C1=O.CC(C)Nc1ccc2c3ccc(NC(C)C)cc3n(C(C)C)c2c1.CC(C)OCC1c2cc(C(C)C)ccc2-c2ccc(C(C)C)cc21.CC(C)c1ccc2c(c1)CC[C@H]1[C@@H]3CC(C(C)C)C(C(C)C)[C@H]3CC[C@H]21.CCOC(=O)C(c1ccc(C(C... |
19,352,771 | CCOC(C)=O.ClC(Cl)Cl.ClCCl |
22,633,257 | [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cc(OC)c(O)cc1-c1ccc(-c3nn[nH]n3)cc1)N2 |
162,350,678 | CCCCCCOC(C=CCCCCC(OCCC)OCCC)OC(C=CCCCCC(OCCC)OCCC)OCCCCCC |
130,425,559 | Cc1ncc(NC(O)c2cc(C(F)(F)F)nn2C)cc1-c1cc(N2CCOCC2)c(=O)n(C)c1 |
122,516,281 | CC(=O)O/N=C(\N)c1cccc(C[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)N2CCN(C(=O)O)CC2)c1 |
3,760,907 | O=C(O)C(C(O)c1ccc([N+](=O)[O-])cc1)[n+]1ccccc1 |
60,013,903 | CCOC(=O)C1=C(C)NC2=N/C(=C\c3ccc(-c4ccc(C)c([N+](=O)[O-])c4)[nH]3)C(=O)C2C1c1ccccc1 |
89,982,440 | Cc1cc(C)c(CNC(=O)c2cc(C3CCN(C(=O)C4CNC4)CC3)nc3c2cnn3C(C)C)c(=O)[nH]1 |
130,473,747 | CCCc1ccc(-c2ccc(F)cn2)cc1 |
139,790,884 | CCc1nc(C2CCCC2)c(-c2ccc(C(N)=O)c(O)c2)s1 |
20,686,363 | CC(C)(C)OC(=O)C1C2SC(C1C(=O)O)C1C3C=CC(S3)C21 |
87,053,000 | CCOc1nccnc1NC1CCN(C(=O)c2ccccc2)CC1 |
134,530,864 | CCN1CC(Oc2cc(F)cc(F)c2F)C1 |
145,850,608 | CCCC(=O)OC1=CC=C(C=[N+]([O-])C(C)(C)C)CC1(C(C)(C)C)C(C)(C)C |
170,028,251 | CC1CCC2(C)CCCC(C(C)C=O)C2C(N)(O)O1 |
82,705,032 | C[C@H]1CNCCN1C(=O)c1ccc(Cl)c(Cl)c1 |
146,571,777 | Cc1oc2ccccc2c1CN(C)C(=O)/C=C/c1cnc2c(c1)NCCC(=O)N2 |
17,588,261 | CCOC(=O)CCc1c(C)c2cc3c(c(C)c2oc1=O)OCN(CCCn1ccnc1)C3 |
161,109,913 | CC(C)NO.CC(N)C(O)c1ccc(O)cc1.CC(N)C(O)c1ccc(O)cc1.CCC(N)Cc1ccc(C)c(O)c1.CCNc1cc(O)ccc1N.CNC(C)C(O)c1ccc(O)cc1.CNCC(O)c1ccc(O)cc1.CNO.COc1cc(CN)ccc1O.Cc1ccc(O)c(CN2CCCCC2)c1.NC(CO)Cc1ccc(Cl)cc1.NCC(O)c1ccc(O)cc1.NCC(O)c1cccc(O)c1.NCCc1ccc(O)c(O)c1.NCCc1ccc(O)cc1.NCc1ccc(O)c(O)c1 |
87,994,428 | CCCC1=[C-]CC=C1O[Si](C)(C)C.[C-]1=CC=CC1.[Zr+2] |
70,156,719 | COC(=O)[C@@H]1CC[C@H](C2C(C(=O)O)=C(C)NC(C)=C2C(=O)O)C1 |
86,734,368 | CN1CCC2(CC1)c1ccccc1Sc1c(O)cccc12 |
140,538,511 | CCCC[Sn](/C=C/C[C@H](/C=C/C(C)=C/[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H]1C[C@@H](CO)C[C@](Cc2nc(OS(=O)(=O)C(F)(F)F)co2)(OC)O1)OC)(CCCC)CCCC |
135,341,301 | COc1ccc(C(C)Nc2nc3nc(C)cc(C4CCOCC4)n3n2)cc1 |
153,395,290 | O=C(C[C@@H]1C[C@@H]1c1nc2ccccc2[nH]1)N[C@@H]1CCN(c2cncc(Br)c2)C1 |
141,488,964 | CC(C)C[C@@H](Nc1ccc(Br)cc1N)C(=O)CNC(=O)OC(C)(C)C |
137,470,663 | CCCNc1c(OC(=O)CC)c(=O)c1=O |
3,657,197 | Cc1ccc2nc(-c3ccc(C(C)(C)C)cc3)c(NC(C)(C)C)n2c1 |
20,767,982 | C=CC1CC1(NC(=O)C1CC(Oc2cc(-c3ccccc3)nc3cc(OC)ccc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)c1sc(C)nc1C |
59,548,325 | COc1ccc(Nc2ncc(CNc3cccnn3)cc2-c2nc(C)nc3nc[nH]c23)cn1 |
156,287,621 | [H]/N=C(C(=C\C=C(/C)F)\N=C)/c1cc(N2CC[C@]3(CCN(CC(=O)N4CC=C(c5ccc(-c6ncn(C)n6)s5)CC4)C3)C2=O)ccc1N |
125,613,938 | C=CCNC(=O)C(=O)N/N=C\c1cc(Br)c(OCC(=O)Nc2ccccc2)c(OCC)c1 |
156,799,920 | CC(C)(C)Cc1ccc(C/C(N)=N/O)cc1 |
136,891,116 | COc1ccc(CC(=O)N[C@@H](c2cc(=O)[nH]c(-c3cccnc3)n2)C(C)C)cc1 |
135,333,524 | CCOc1cc(-c2cc(NCCn3c(Cl)c(OC)c4cccc(F)c43)ncn2)sc1C(=O)O |
140,649,943 | CC(C)(C)OC(=O)NCC(c1c[nH]c2c(Br)cccc12)[N+]([O-])=Cc1ccccc1 |
160,623,216 | C.CC1(C)C(C=CC=CC=C2N(CCCS(=O)(=O)O)c3ccc(SOOO)cc3C2(C)CCCCCC(=O)ON2C(=O)CCC2=O)=[N+](CCCS(=O)(=O)O)c2ccc(S(=O)(=O)[O-])cc21 |
23,442,811 | [H]/N=C(\COC)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl |
74,889,946 | FC(F)(F)c1ccc(Br)c(CN2CCCC2)c1 |
143,495,822 | Cc1ccc(/C(=N/O)C2CCCC(CC(=O)C3CCN(Cc4ccnc(N)c4)CC3)CC2)cc1 |
168,181,552 | CC1(C)[C@@H]2[C@H]1CN(C(=O)C1(O)c3ccccc3-c3ccccc31)[C@H]2C(=O)N[C@@H](C#N)C[C@@H]1CCNC1=O |
125,098,377 | CCOC(=O)Cc1c(C)[nH]n(C2CC2)c1=O |
107,704,330 | NCCOCCCCCCO |
57,390,998 | N#Cc1c2c(c(Sc3ccccc3Cl)[nH]c1=O)CCCC2 |
124,841,033 | O=S(=O)(CC[C@H]1CCCO1)N1CC[C@H](c2ccc(F)cc2)C1 |
21,147,182 | COC(=O)CCNP(=O)(OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1N=[N+]=[N-])Oc1ccccc1 |
59,502,944 | O=C(COC(=O)C(F)(F)S(=O)(=O)O)CC(=O)OCC12CC3CC(CC(O)(C3)C1)C2 |
40,660,081 | CCNC(=O)[C@H](C)Sc1nnc(N2CCCC2)n1-c1ccccc1Cl |
124,438,218 | COc1ccccc1NS(=O)(=O)c1ccc2c(c1)[C@H]1C=CC[C@H]1[C@@H](c1ccc(Cl)cc1)N2 |
130,370,769 | C=C/C=C(\C=C/Cc1c(-c2nc(CC(=O)NCC3CCOCC3)cs2)cnn1C(C)(C)C)CO |
45,099,503 | C1CN(C2=NOCCO2)CCN1 |
118,876,030 | NC(=O)C1=CC2=C(C1)c1c(C3CC3)cccc1N(C(=O)c1ccc(NC(=O)c3ccccc3N3CCCC3)cc1)CC2 |
159,128,090 | NC(N)=S.[H]/C=C(/N=C\C=[V])C(=O)/C=C/N(C)C.[H]/C=C/N=C(\C=[V])c1ccnc(NN)n1.[H]/C=C/N=C(\C=[V])c1ccnc(SC)n1 |
20,384,300 | CCC(O)CN1N=C(c2ccc(Cl)cc2)CC(O)C1=O |
146,373,317 | CCOC(=O)C(OC(C)(C)C)c1c(Cl)nc(C=O)c(-c2ccc(OCCc3ccc(F)cc3)c(F)c2)c1N1CCC(C)(C)CC1 |
21,491,067 | CN(C)C(=O)N(SOC1CCCC1)c1ccc(Cl)cc1 |
87,886,703 | Nc1nc(Nc2ccc(N3CCN(OC(=O)O)CC3)cc2)sc1C(=O)c1ccc(N2CCCC2)cc1 |
91,922,172 | COCC1CN(C2CCC2)CC12CCN(C(=O)c1ccoc1)CC2 |
145,550,603 | CCCOCCOCCOCCn1cc(-c2cc3nccc(Oc4ccc(NC(=O)NC5CC5)cc4F)c3s2)nn1 |
94,036,823 | O=C(Nc1cccc2ccccc12)O[C@@H]1CC=CCCOC1 |
163,383,244 | Nc1nc2ccc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)Cc3ncccn3)cc2c2c1COCC2 |
4,211,654 | O=C(CN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O)NC12CC3CC(CC(C3)C1)C2 |
161,735,110 | Brc1cnc2c(N3CCOCC3)nccn12.C1COCCN1.CCOC(C)CBr.Clc1nccn2c(Br)cnc12.Clc1nccn2ccnc12.Nc1nccnc1Cl.[B]=NS |
95,824,162 | Nc1nccc([C@H]2CCCN(C(=O)c3cnccn3)C2)n1 |
90,169,489 | CCCCCCCCCCC(CCCC)OOCCCC |
23,319,699 | Cc1cc2cc(C#N)c(I)nc2s1 |
139,890,279 | CCCCCCCCCCCCCCCCCCSCCn1c(=O)n(CCSCCCCCCCCCCCCCCCCCC)c(=O)n(CCSCCCCCCCCCCCCCCCCCC)c1=O |
123,883,400 | c1cc2cocc2cc1CCN1CCNCC1 |
122,429,856 | CCOC(=O)c1ccc2c(c1)C(Br)NN2 |
17,274,015 | O=C(c1ccc2c(c1)OCO2)N(C(=O)c1ccc2c(c1)OCO2)c1ccc(I)cn1 |
161,130,293 | CCCCC1=CC(C)=[C-]C1.CCCCC1=CC(C)=[C-]C1.C[Si](C)=[Zr+2].Cl.Cl |
161,784,252 | C.C[C@@H](O)[C@H](NC(=O)c1ccc(C#Cc2ccc(NCCN(C)C)nc2)cc1)C(=O)NO |
124,694,816 | Cc1ccccc1[C@@H]1C[C@@H]1C(=O)NCCC(=O)O |
98,358,336 | CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccc(F)cc2)N2C(CC(=O)NCc3ccccn3)=CSC2=N1 |
154,295,268 | CCCCC1(CC)CC(CC)(CCCC)C1(S)S |
159,868,532 | CC(C)(C)c1ccc(-c2cc(B3OC(C)(C)C(C)(C)O3)cc(-c3ccc(C(C)(C)C)cc3)c2)cc1.COC(CN)OC.Cc1cccc(C)c1-n1ccnc1-c1cccc(-c2cc(-c3ccc(C(C)(C)C)cc3)cc(-c3ccc(C(C)(C)C)cc3)c2)c1.Cc1cccc(C)c1-n1ccnc1-c1cccc(Br)c1.Cc1cccc(C)c1N.Cc1cccc(C)c1NC(=O)c1cccc(Br)c1.O=C(Cl)c1cccc(Br)c1 |
97,959,092 | CCOc1cc([C@H]2C(=C(O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2c2nnc(SCc3ccc(F)cc3)s2)ccc1OCCC(C)C |
162,723,634 | C=C(Cc1nc(Cc2ccc(CCCC)cc2)no1)C(=O)OCCc1nn[nH]n1 |
3,066,147 | CCc1c2cc(N)ccc2c2ccc(N)cc2[n+]1CC |
139,938,751 | O=[N+]([O-])c1cc(Oc2ccc(Oc3ccc(O)c([N+](=O)[O-])c3)cc2)ccc1O |
126,275,490 | Cc1c(/C=C2\SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c2ccccc2n1Cc1ccccc1 |
140,335,211 | CCC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C |
167,655,515 | C1=C(Cc2[nH]c3ccccc3c2C(C2=CCc3ccccc32)c2c[nH]c3ccccc23)c2ccccc2C1.c1ccc2c(Cc3[nH]c4ccccc4c3Cc3c[nH]c4ccccc34)c[nH]c2c1 |
92,211,966 | C[C@@H]1CC(=O)N(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc2S1 |
156,746,561 | CCN1C[C@H](C)N(C(=O)NC(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)c2c(F)cc(O)cc2F)C(=O)C1=O |
144,323,085 | CC(=O)c1cnc2ccc(C3=CNC(O)C=C3)cc2c1NC1CCC(CN(C)C)CC1 |
13,389,327 | CC(C)=CCC(O)/C(C)=C/COC1OC(CO)C(O)C(O)C1O |
158,495,702 | C.COC(=O)C(C)c1ccc(C)cc1.Cc1cc(C)c(C(C)(C)C(=O)OCC(C)C)c(O)c1.Cc1ccc(C(C)OC=O)nc1.O=POO |
98,347,709 | COc1ccccc1-c1nc2c(OC)ccc(OC)c2cc1CN(C[C@@H]1CCCO1)C(=O)CCn1nc(C)cc1C |
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