CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
144,758,910 | CC.CC.COc1cc(C(F)(F)F)ccc1-c1nccc2cc(S(=O)Oc3c(F)c(F)c(F)c(F)c3F)ccc12 |
157,192,481 | NCc1ccc(C(=O)N2CCCC(c3ccccc3)C2C(=O)Cc2ccc(C(=O)O)cc2)cc1 |
97,035,868 | CCCC(=O)Nc1nc(-c2ccc(OC)cc2C)c(CC(=O)O)s1 |
117,659,566 | c1ccc(-c2nc(-c3cc(-c4cccc5oc6ccccc6c45)cc(-c4cccc5oc6ccccc6c45)c3)cc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n2)cc1 |
159,968,538 | CC(C)(C)C1(C)CCN(CC2(N)CC2)CC1.CC(C)(C)C1(C)CCN(CC2(O)CC2)CC1.CC(C)(C)C1(CO)CCN(CC2CC2)CC1.CC(C)(C)C1CCN(C(=O)C2CC2)CC1.CC(C)(F)CN1CCC(C(C)(C)C)CC1.CC(C)(O)CN1CCC(C(C)(C)C)CC1.CC(C)(O)CN1CCC(C)(C(C)(C)C)CC1.CC(C)CN1CCC(C)(C(C)(C)C)CC1.CN(C)C(=O)C1CC1CN1CCC(C)(C(C)(C)C)CC1.COC(=O)C1(C(C)(C)C)CCN(CC2CC2)CC1.[C-]#[N+]C1(C... |
135,214,815 | C=CC(=O)N(C)CCOc1ccc(-c2ccc(-c3ccc(CCCCC)cc3)cc2F)cc1F |
160,442,467 | Brc1cc(Br)cc(Br)c1.CC(C)(C)c1cc(-c2cc(Br)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)cc(C(C)(C)C)c1 |
117,892,328 | Nc1nc(=O)n(C2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)cc1I |
44,299,145 | CO[C@@H]1[C@H](N(C)C)CC2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)OC4 |
89,704,810 | COC(=O)c1cc2scnc2c(F)c1Nc1ccc(I)cc1F |
142,590,645 | CN(Cc1c(C=O)cccc1C(C)(C)C)C1CCC(=O)NC1=O |
43,312,972 | CN(c1ccc(F)cc1C=O)C1CCCC1 |
126,177,174 | CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)N4CCOCC4)c(OCC)c3)c(=O)n2[C@@H]1c1cc(OCC)c(OC)cc1Br |
170,563,874 | CC(C)(C)OC(=O)Nc1ccc(OCCOCCOCCOCCOCCOCCOCCNC(=O)OCc2ccccc2)cc1 |
167,078,940 | c1ccc(C2=Nc3c(ccc4ccc(-c5ccc6cc(-c7ccc8ccc(-c9ccc%10ccc(-c%11cc(-c%12ccccc%12)nc(-c%12ccccc%12)n%11)nc%10c9)nc8c7)ccc6c5)nc34)CC2)cc1 |
88,954,612 | Nc1cc(NN/C=C2\C=NC3C=CC=CC23)nc(OCCN2CCOCC2)n1 |
21,515,360 | CCNc1cc(Cl)nnc1N/N=C/c1ccccc1 |
144,345,379 | CC(=O)c1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)sc23)ncn1 |
139,380,322 | C=N/C=C\c1cc(C)c#cc1C |
155,514,114 | O=C(COc1c(-c2ccccc2)oc2ccccc2c1=O)Nc1ccc2c(c1)COC2=O |
159,295,161 | COc1ccc(-c2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)C[C@H](C=O)Cc3ccccc3F)cc2)cn1.COc1ccc(-c2ccc(C[C@H](NC(=O)OC(C)(C)C)[C@H](C[C@@H](Cc3ccccc3F)C(=O)O)O[Si](C)(C)C(C)(C)C)cc2)cn1.C[C@@H]1CCC[C@@H](O)[C@H]1NCl |
66,509,206 | CC/C=C/CCOC(=O)c1cc(Br)ccc1N |
75,245,097 | CC(Oc1ccc(C(C)(C)C)cc1)c1ccnc2nc(N=CNO)nn12 |
158,381,566 | C.C.C.C.Cc1ccc(-c2ccc3cc(OC[C@H](O)CF)ccc3n2)cn1.Cc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.Clc1ccc2cc(OC[C@@H]3CO3)ccc2n1.O[C@H](CF)COc1ccc2nc(Cl)ccc2c1.Oc1ccc2nc(Cl)ccc2c1 |
15,622,773 | CNc1ccc(-c2ccc(OC)cc2)cc1 |
160,355,852 | C=CC(=O)O.C=CC(=O)OC.C=CC(=O)OCC.C=CC(=O)OCCC.C=CC(=O)OCCCC |
87,138,374 | C=CCc1c(C)cc(C)c(Br)c1O |
57,789,052 | c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc3cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)ccc3c2)cc1 |
87,417,337 | CS(=O)(=O)C1=C2CN([C@@H](CC3CCCCC3)C(=O)Nc3nccs3)C=C2C=CC1=O |
135,183,942 | O=C(NCC1CCCCN1C(=O)Nc1ccc(-c2noc(C(F)(F)F)n2)cc1)c1cccc(Cl)c1 |
1,973,980 | Cc1cc2nc3s/c(=C\c4ccc(F)cc4)c(=O)n3c2cc1C |
119,050,734 | O=C(Nc1ccc2c(c1)Cc1ccccc1-2)N(CCO)CC(F)F |
95,278,725 | CCOc1nnc(CN[C@H](C)Cn2cccn2)s1 |
70,196,995 | CC(C)(COCc1ccccc1)OC(=O)C1CNCC1O |
44,538,634 | c1cnc(OC2CCCC2)c(CNc2ncc(Cc3c[nH]c4ncncc34)cn2)c1 |
2,348,355 | COc1cc(/C=C/C(=O)OCC(=O)NC(c2ccccc2)c2ccccc2)cc(OC)c1OC |
56,983,367 | O=C(Oc1cccc(C2CCCCC2)c1)c1ccccc1Oc1cccc(C2CCCCC2)c1 |
169,830,053 | CCN1Cc2cc(Nc3ncc(Cl)c(N4CC(C)(C(=O)O)c5cc(F)ccc54)n3)cc3c2C(CCC3)C1 |
118,525,443 | NCCCCCCCCCCCCCBr |
142,790,359 | Cn1cc(C2=C3N=CN(N)C=C3N(Cc3cc(N4CCNCC4)cc(F)c3F)N2)cn1 |
169,780,022 | CCCCCC1CCC(c2ccc(OCCCCCCCCCCCP(=O)(O)CCCCCCCCCCCOc3ccc(C4CCC(CCCCC)CC4)c(F)c3F)c(F)c2F)CC1 |
168,176,417 | COC(=O)c1ccncc1-c1cc(C(F)F)ncc1OC |
163,290,729 | COc1cc2c(cc1Nc1ncc3ccc(-c4cccc(C(N)=O)c4)cc3n1)CN(C)CC2 |
138,718,504 | [H]/N=C/C(C#Cc1c(F)ccc(N[S+]([O-])c2cc(Cl)cnc2OC)c1F)=C\N |
134,464,923 | CCCn1c2c(sc1=O)C1CN(C2)C(=O)N1C |
42,999,481 | Cc1cc(C)n2nc(SCc3ccccc3C(=O)Nc3ccc(C#N)cc3)nc2n1 |
141,291,952 | CCCc1cc(C2CCN(c3ncnc(Nc4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)n[nH]1 |
110,140,906 | CC(=O)N1[C@@H](Cc2ccccc2)[C@@H]2C[C@@]3(C)[C@H](CCC[C@@H]13)N2C(=O)c1cc2ccccc2o1 |
130,239,056 | [H]/N=C/c1cc(C(F)(F)F)ccc1Nc1cncc(C(C)(C)O)c1 |
136,394,811 | [H]/N=C1\c2ccoc2NC(C(=O)Nc2nc3ccccc3[nH]2)N1c1ccc(OC)cc1 |
123,584,463 | Cc1cc(OCC(C)(C)C)ncc1-c1ccc(-c2nc(C(F)(F)F)nn2COCC[Si](C)(C)C)cc1 |
124,222,477 | CN(C)C(=O)c1ccc(Cl)c(Cl)n1 |
153,626,310 | COC(=O)N1CCO[C@@H](Cc2c(-c3ccc(S(N)(=O)=O)cc3Cl)nc3cc(Cl)ccn23)C1 |
70,957,729 | CN(C)CCCS(=O)(=O)N1CCN(CC2Cc3nc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3S2)CC1 |
88,288,385 | CCCNC(=O)O[C@@H](O[P+](=O)O[C@H](OC(=O)NCCC)C(F)(F)F)C(F)(F)F |
67,261,834 | NCC1(CN)CCCN1 |
52,528,624 | CC(C)CC(=O)N1Cc2ccccc2C[C@@H]1C(=O)Nc1nc(-c2ccccc2)cs1 |
122,488,635 | CCC(COC1CC(OC2CC(OC3CC(OC4CC(OC5CC(OC)CC(C6CO6)C5)CC(C5CO5)C4)CC(C4CO4)C3)CC(C3CO3)C2)CC(C2CO2)C1)(COC1CCCC(C2CC2)C1OC)COC1CCCC(C2CO2)C1OC1CCCC(C2CO2)C1OC1CCCC(C2CO2)C1OC1CCCC(C2CO2)C1OC1CCCC(C2CO2)C1OC |
88,681,210 | CCCCCCCCN.CCCCCCCCN.O=C(S)CC(C(=O)S)c1nc2ccccc2o1 |
88,253,913 | O=C(O)C(=O)C1=C(O)c2cc(F)ccc2CC1 |
126,651,431 | Cc1cc(OCc2n[nH]c(=O)n2C)c(-c2cccc(C(=O)Nc3ccccc3)c2)cc1Cl |
66,707,445 | O=C(Oc1ncn[nH]1)C(F)(F)F |
22,068,619 | Cc1oc(CCl)nc1CCO |
903,733 | Cc1ccc(-c2cc(C(=O)NC3CC3)c3ccccc3n2)o1 |
129,591,377 | CNC(=O)C[C@@H]1OC(C)(C)C[C@]12CCCN2C(=O)c1cc[nH]c(=O)c1 |
60,193,778 | COc1ccc2c3c([nH]c2c1)[C@H](CO)N(Cc1cccc(F)c1)CC31CCN(Cc2ccccn2)CC1 |
87,958,674 | Brc1cnc2nc(-c3ccc(OCCN4CCN(c5ccccn5)CC4)cc3)[nH]c2c1.Brc1cnc2nc(-c3ccc(OCCNCCCn4ccnc4)cc3)[nH]c2c1.CN(CCOc1ccc(-c2nc3ncc(Br)cc3[nH]2)cc1)CCc1ccccc1 |
68,032,786 | C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)c1ccccc1)c1ccc(-c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@H](C)c4ccccc4)[nH]3)cc2)cc1 |
75,440,824 | CN(CCC1CCN(c2ccncc2)CC1)Cc1nc2sc3c(c2c(=O)[nH]1)CCC3 |
164,763,776 | Cc1cc(/N=N/c2cc(C)cc(C(C)(C)N)c2)cc(C(C)(C)N)c1 |
145,497,581 | C=C/C(=C\C=C/C)N1CC2(CCC(C(=O)O)CC2)OC1=O |
12,498,101 | CCCCCCOc1ccc(C(=O)Oc2ccc(C=O)cc2)cc1 |
68,737,309 | C=CC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(C3CC3)cc2)C(=O)C1 |
69,997,332 | COC(=O)c1cc(OC)c2c(c1)S(O)(O)C=C2 |
129,509,222 | Cc1cc(C)cc(S(=O)(=O)N2CCC3(CC2)OCC[C@@H]3CCOCc2ccccn2)c1 |
129,581,815 | CNc1ncccc1CN1C[C@H](CC(=O)N2CCCC2)[C@@H](O)C1 |
14,599,969 | CC(Cc1cccc(Oc2ncc(C(F)(F)F)cc2Cl)c1)CN1CC(C)OC(C)C1 |
70,288,234 | CC1(C)CC(c2ccccc2)(c2ccccc2)C(=O)N1 |
143,376,196 | C=C/C(=C\CCC)S1(NC2CCC(CC3CCC(N)CC3)CC2)=CC=1 |
159,241,929 | C[C@H](C(=O)C[C@@H]1C[C@H](C)[C@@H](O[C@H]2O[C@H](CCCCO)[C@@H](O)C[C@H]2NC(=O)OCc2ccccc2)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H]4CCC(c5ccccc5)O[C@H]4[C@H](O)[C@H]3NC(=O)OCc3ccccc3)[C@H]2O)[C@H]1O)[C@@H](CNC(=O)OCc1ccccc1)OCc1ccccc1.C[C@H]1C[C@@H](N)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H]4CCC(c5ccccc5... |
145,665,266 | C=C/C=C\C(=C/C)N(/C(C=C)=C/C=C)c1ccc(C(=C)S/C(=C\C)c2ccc3c(c2)N(S)/C(=C/c2c(O)c(=O)c2=O)C3(C)C)cc1.CC.CC.CS |
157,783,592 | CC.CN(CCC1CCCCN1)C1Cc2ccccc2C1 |
169,664,415 | [H]/N=C(/C=C(\N)C(=O)N1CC[C@H](C(=O)NC2CCN(c3ccc(C#N)nc3)C2)CC12CC2)c1cc(OC)ncc1F |
53,507,107 | CCOc1ccc(-c2noc(CN(CC(N)=O)C3CCCC3)n2)cc1 |
143,449,991 | C[C@@H](NC1=C/C=C\c2ccccc2/C=C\1)c1ccccc1 |
53,620,055 | CC(C)c1[nH]nc(C(=O)NCC(C)(C)CN(C)C)c1Br |
162,259,902 | CC(C)(CO)c1ccc(OC[C@H]2CNC(=O)[C@@H]2CCCCCCC(=O)NCCO)cc1.CC(C)S(=O)(=O)N1C[C@H](COc2cccc(C(O)c3cccs3)c2)[C@@H](CC#CCOCC(=O)O)C1=O.CC(C)c1cc(Cl)cc(OC[C@H]2CNC(=O)[C@@H]2C/C=C\CCCC(=O)O)c1.COC(=O)CCC/C=C\C[C@H]1C(=O)NC[C@@H]1COc1cccc(C(O)C2CCCCC2)c1.O=C(O)CCCC#CC[C@H]1C(=O)NC[C@@H]1COc1ccc(F)cc1.O=C(O)CSCC#CC[C@H]1C(=S)N... |
169,271,470 | CCOc1cccc(-c2ccc(C(=O)N3CCN(c4ccc(C(=O)Nc5ccc(OC)cc5)nn4)CC3)cc2C)c1 |
156,292,449 | CCNc1nc(N2CCC(OC3CCC3)CC2)ncc1Cl |
89,018,565 | CCCCOP(=O)(OCCCC)[C@@H]1C[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC(C)(C)O1 |
24,208,343 | C[N+](C)(CC(=O)c1ccc(Cl)cc1)CC12CC3CC(CC(C3)C1)C2 |
163,953,237 | O=c1c(CC=C2CCOCC2)coc2ccc(O)cc12 |
124,233,871 | CN1CC2(CCN(C(=O)c3ccco3)CC2)c2nn(C)cc2C1=O |
57,661,348 | Cc1cn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H](C)C2OC(C)(C)C)c(=O)[nH]c1=O |
155,574,517 | Nc1ccccc1NC(=O)C1CCC(C(=O)NC2CCN(CC(F)F)C2)CN1 |
98,292,382 | CCOC(=O)C1=C(CN2CCN(C(=O)c3ccc(Cl)cc3)[C@H](C)C2)N(CC)C(=O)N[C@@H]1c1ccccc1F |
54,400,266 | Nc1nc2cc(Br)c(Br)cc2s1 |
17,027,031 | CCCC(=O)Nc1nc2ccc(NC(=O)c3cccnc3Cl)cc2s1 |
157,801,220 | CC.CC(C)(C)OC(=O)N[C@H]1CNc2cccc(C#CCO[Si](C)(C)C(C)(C)C)c2NC1=O.CN1C[C@H](NC(=O)OC(C)(C)C)C(=O)N2c3c(cccc31)C[C@@H]2C(=O)O.CN1C[C@H](NC(=O)OC(C)(C)C)C(=O)N2c3c(cccc31)C[C@H]2C(=O)O.CN1C[C@H](NC(=O)OC(C)(C)C)C(=O)n2c(CO)cc3cccc1c32.CN1C[C@H](NC(=O)OC(C)(C)C)C(=O)n2c(CO)cc3cccc1c32.CN1C[C@H](NC(=O)OC(C)(C)C)C(=O)n2c(CO)... |
146,607,761 | [H]N=S1(=O)N[C@@H]([C@@H](C)OCc2ccccc2)C=Cc2c1cn(C)c2C(=O)Nc1ccc(F)c(F)c1 |
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