CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
130,404,454 | Cc1cc2c(C#N)cccc2n1-c1nc2c(c(NCc3ccccc3)n1)COC=C2 |
89,928,209 | NC1=NC(=O)/C(=C/c2cc(O)cc(O)c2)S1 |
165,345,153 | CCOC(=O)c1cc(OC)cnc1C1CCNCC1 |
70,065,259 | CC(C)(C)OC(=O)N[C@@H](CCO)C(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccc(OCCN2CCOCC2)cc1)C(=O)NC1c2ccccc2CC1O |
137,412,037 | CC(=O)Nc1ccc(-c2cnc(-c3ccc(NC(=S)NC(C)C)cc3)s2)c(S(=O)(=O)N[C@@H](C)CO)c1 |
123,842,636 | Cc1ccc(F)c(-c2ncccn2)c1C(=O)N1CCCC(C)C1CNc1ncc(C(F)(F)F)cn1 |
159,347,798 | C.C.C.C.C.CC(=O)/N=C1\NC(=Cc2[nH]c(NC(C)=O)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2C(C)C)C(C(C)C)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.CC(=O)/N=C1\NC(=Cc2[nH]c(NC(C)=O)c(C(=O)OC3C(C(C)(C)C)CC(C)CC3C(C)(C)C)c2C)C(C)=C1C(=O)OC1C(C(C)(C)C)CC(C)CC1C(C)(C)C.CC1CC(C(C)(C)C)C(OC(=O)C2=C(C(C)C)C(=Cc3[nH]c(NC(=O)c4ccccc4)c(C(=... |
144,285,331 | CC(Oc1cnc(N2CCC(NC(=O)OC(C)(C)C)C2)nc1)C1CCN(c2nc(C3(O)CCC3)no2)CC1.Fc1ccc(F)cc1 |
9,477,024 | COc1ccc(OC)c([C@@H](C)NC(=O)/C=C/c2cccc([N+](=O)[O-])c2)c1 |
19,559,846 | Cc1ccc(Cl)cc1NC(=O)CCn1nc(C)c(Br)c1C |
45,486,567 | O=C(O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccccc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O |
54,758,220 | CCC(c1nc2ccsc2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc2nccnc2c1 |
143,974,808 | O=C/C=C(/CCc1ccc2ccccc2c1)c1ccc2ccccc2c1 |
53,302,711 | COc1c(-c2csc3c2C(=O)C(C)(c2ccc(C)cc2)C(=O)N3)ccc(C)c1F |
6,049,099 | C#CCOc1c(I)cc(/C=N\Nc2nc(C)cc(COC)c2C#N)cc1OCC |
143,763,364 | C#C.C=O.C=O.CN1CC2C[C@H]1CN2C1CCCCC1.Cc1ccc(C(C)(C)C)cc1 |
70,983,727 | Cc1c(Cl)cccc1OCCOC(=O)C1NC(=O)COc2c(-c3cnn(Cc4c(F)cc(C(=O)OC(C)(C)C)cc4Cl)c3)cccc21 |
21,469,105 | O=C(O)CCn1c(=O)c2cc(/C=C/C3CCCCC3)ccc2n(Cc2c[nH]c3ccccc23)c1=O |
141,928,223 | CC1CN(Cc2ccccc2)CCN1.Cc1ccc(C/N=C(\N)c2ccc(Cc3cccc(O)c3)cc2)cc1 |
23,051,661 | CCCC1=C(/C=C/C(=O)NC(C)CCCc2cccnc2)Cc2cc(OC)ccc21 |
161,867,390 | CCCCCCCN(C(=O)Cn1c(CC)nc(C)cc1=O)c1ccc(SC(C(=O)O)C(C)C)cc1 |
91,777,999 | O=C(N[C@@H]1CCOC[C@H]1OCc1cscn1)c1ncc[nH]c1=O |
10,439,858 | CCCCNC(=O)c1ccc(C(F)(F)F)c(-n2nc(CC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OC(C)(C)C)cc3F)c2=O)c1 |
21,980,433 | Cn1c2cc(OCCCN(CCO)CCO)c(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O |
159,057,502 | CC(O)CC(C)O.Cc1nnc(-c2ccccc2)n1C1C2CC3CC(C2)CC1C3.Cc1nnc(-c2ccccc2)n1C1C2CC3CC(C2)CC1C3.[Ir].[Ir] |
17,448,343 | CCc1ccc(-c2noc(Cn3nc(-c4ccc(F)cc4)oc3=O)n2)cc1 |
110,152,784 | CC(=O)N1[C@H](Cc2ccccc2)C[C@H]2[C@H]1CCCCCN2C(=O)CC1CCN(c2ncccn2)CC1 |
11,376,607 | CC1CN(C(=O)COc2ccc(Cl)cc2)CC(COC(=O)COc2ccc(Cl)cc2)N1Cc1ccc(F)cc1 |
170,348,403 | CCc1cnn(S(=O)(=O)C2CC2)c1 |
4,493,693 | COc1ccc(/N=C/c2cc(C)cc([N+](=O)[O-])c2O)cc1Br |
20,884,163 | CCc1nn(CCCC(=O)NCCN2CCCCCC2)c(=O)c2cc3oc(C)cc3n12 |
159,610,576 | CC(C)=CCCC(C)CC=O.CC1CCC(C(C)(C)O)C(O)C1 |
124,232,502 | CN1CCN(Cc2cnn(C)c2)C[C@@H]1c1nnn2cc(-c3ccsc3)ccc12 |
56,685,575 | Cc1ccc(NC(=O)Cn2c(=O)nc(NCCC(C)C)c3ccccc32)cc1 |
17,349,582 | C/C(=N\NC(=O)c1cc2c(s1)CCCC2)c1cccc(NS(=O)(=O)c2ccccc2)c1 |
156,127,173 | [H]/N=C1C(=N/O)\C=Cc2c(-c3cccc(-c4ccc5ccc6ccc(-c7ccccc7)nc6c5n4)c3)nc3ccccc3c2\1 |
99,816,304 | CN(C)/C(N)=N/Cc1cccc(S(=O)(=O)N2CCCCC2)c1 |
59,690,981 | CCCCCC1CCC(c2ccc(C(=O)Nc3ccc(C(C)C)cc3)cc2)CC1 |
84,585,512 | Cc1cccc(N2CCN(CCNC(=O)NCc3ccon3)CC2)c1 |
22,550,078 | CCN(c1ccc(OC)cc1)S(=O)(=O)c1ccc2c(c1)NC(=O)CS2 |
118,858,788 | CC1CCC(c2ccc(-c3ccc(CCc4ccc(F)c(F)c4)c(F)c3F)cc2)CC1 |
58,079,570 | CCCC[C@H](CC(=O)/C=C(\C)c1ccc(C(F)(F)P(=O)(OCOC(=O)C(C)(C)C)OCOC(=O)C(C)(C)C)cc1)C(=O)N1CC(F)(F)C[C@H]1C(=O)N[C@H](C)CCC(N)=O |
139,459,998 | CCC(OC(=O)C1CCC1(C)O)C(C)(C)CCOC(C)(C)CCCCCC(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O |
161,893,149 | c1ccc(-c2nc(-c3ccc4c(c3)oc3ccccc34)nc(-c3cccc4oc5cccc(-c6nc7ccccc7n6-c6ccccc6)c5c34)n2)cc1.c1ccc(-c2nc(-c3ccc4oc5ccccc5c4c3)nc(-c3cccc4oc5cccc(-c6nc7ccccc7n6-c6ccccc6)c5c34)n2)cc1.c1ccc(-c2nc(-c3cccc4c3oc3ccccc34)nc(-c3cccc4oc5cccc(-c6nc7ccccc7n6-c6ccccc6)c5c34)n2)cc1.c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)nc(-c3cccc4oc5cccc... |
164,907,179 | C[S+]([O-])Nc1ccc2c(c1)CN(C(=O)C(N)Cc1ccc(Cl)cc1Cl)C2 |
162,017,701 | NOCCO.O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ncccc1c2=O.O=c1c2cccnc2nc2n1-c1ccc([N+](=O)[O-])cc1C2=NOCCO |
71,081,522 | CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(O)cc4)ccc3O2)CC1 |
134,165,707 | Cc1nc(N(C)C)c2ncn([C@@H]3O[C@](CCl)(CO[P@@](=S)(N[C@@H](C)C(=O)OCC(C)(C)C)Oc4cccc5ccccc45)[C@@H](O)[C@H]3F)c2n1 |
118,958,556 | C[C@@H](C1CC1)N(Cc1ccc(F)cc1)C(=O)CN1C2OC1C1(CCc3cc(NC(=O)C4(N)CCC4)ccc31)O2 |
142,670,740 | CN1CCN(c2cc3[nH]c(=O)c(-c4nc5ccccc5[nH]4)cc3cc2F)CC1 |
170,639,375 | CC(C)(C)OC(=O)NC1CCC(Sc2cccc(Br)c2)CC1 |
126,023,790 | C=CCc1cc(/C=N/NC(=O)c2cc3cc(Cl)ccc3o2)cc(OC)c1OCc1ccc(Cl)c(Cl)c1 |
157,634,614 | CCCCCCCCOc1ccccc1-c1cnc2c3cc(Br)ccc3c3ccc(Br)cc3c2n1.CCCCCCCCOc1ccccc1C(=O)C=O.Nc1c(N)c2cc(Br)ccc2c2ccc(Br)cc12 |
144,126,392 | CCC/C(Cl)=C(/C=C/C(=O)OCC)CC |
86,720,119 | COC(=O)C[C@@H]1COc2cc(O[C@@H]3CCc4c(Oc5nc6ccccc6o5)ccc(F)c43)ccc21 |
121,463,078 | COc1ccnc(C(=O)N[C@@H](C)C(=O)O[C@@H](C)[C@H](Cc2ccc(Cl)cc2)c2ccccc2)c1OCOC(C)=O |
155,187,132 | CC(C)(C)OC(=O)N1CCC2(CC1)Cc1ccccc1[C@@]2(C)N[S@+]([O-])C(C)(C)C |
69,953,393 | CC(C)CNNC(=O)[C@H](CC(C)C)[C@H](CCCC1CCCC1)C(=O)OC(C)(C)C |
57,960,599 | Cc1ccccc1N1CCN(Cc2ncco2)CC1 |
68,804,885 | Cc1ccc(Nc2ccnc3cc(Cl)ccc23)c(CC(=O)O)c1 |
3,007,421 | C=C(C(=O)Nc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl |
154,635,152 | C=Cc1ccc(CC(O)CSCC(O)Cc2ccc(C=C)cc2)cc1 |
153,814,009 | CS(=O)(=O)OC1=CC=C2c3ccccc3C=CN2C1 |
69,032,634 | C=CCC1COC(O)C1=C |
54,754,752 | CC(C)(CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1ccc(N2CCOCC2)nc1 |
142,229,975 | COc1ccc(C(=O)NC2CCC(NC3(C)N=C(N(C)C)c4ccccc4N3)CC2)cc1OC |
156,152,347 | CCn1nc(C2CCN(C3CN(C(=O)OC)C3)CC2)c2nc(-c3nc4cc(C)c(C(OC(C)(C)C)C(=O)O)c(-c5ccc(Cl)cc5)c4s3)ccc21 |
124,012,617 | COC1CCC2(CC1)Cc1ccc(C)cc1C21N=C(N)c2ccc(C#N)cc21 |
160,804,507 | CCC(=O)CC.c1ccc2ncccc2c1 |
7,286,074 | CC(=O)N[C@@H]1[C@H](Oc2ccc(C(C)(C)C)cc2)O[C@@H]2COC(C)(C)O[C@@H]2[C@H]1O |
143,056,975 | C=C.N#Cc1cn(CN)nc1Nc1ccc(Oc2ccncc2)cc1.[H]/N=C(\N)N1CCC(N(C)CC(C)/C(=C\C/C=C\C)NC=O)CC1 |
10,087,707 | CC(=O)c1ccc2c(ccn2C(c2ccccc2)c2ccccc2)c1 |
141,903,550 | CC(C)Oc1ccc(C(F)(F)F)cc1/C(=C/[C@@H]1CC[C@H](C)C1)CO.Fc1ccccc1 |
145,760,986 | [Pt+2].[Pt+2].[c-]1c(B2c3[c-]c4c(cc3-c3ccccc32)c2ccccc2n4-c2ccccn2)ccc2c3ccc(B4c5[c-]c6c(cc5-c5ccccc54)c4ccccc4n6-c4ccccn4)[c-]c3n(-c3ncncn3)c12 |
69,085,396 | O=C(NCC(c1cccc(Cl)c1)N1CCOCC1)c1cn(-c2ncccn2)c2nccc(Cl)c12 |
87,307,230 | Cc1cc(C)c(-n2cc[n+](CCCS(=O)(=O)[O-])c2)c(C)c1 |
146,635,228 | COC(=O)c1cnc(N(Cc2ccccc2)Cc2ccccc2)c2c1cc(-c1cccc(-c3nnn(C)n3)c1)n2S(=O)(=O)c1ccccc1 |
118,599,035 | CC(C)=CC1(C)NC(=O)c2c(Cl)cc(Br)c(=O)n21 |
135,301,902 | COC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(C#Cc2cnc(N3CC4CC(C3)N4C3COC3)nc2)cc1)[C@@H](O)CN(Cc1c(F)cc(-c2ccn(CC(F)F)n2)cc1F)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)C(C)(C)C)C(C)(C)C |
649,867 | Cc1cccc2cc(CN(CCCO)C(=O)Nc3ccc(Cl)cc3)c(=O)[nH]c12 |
12,291,334 | Cn1nc(/N=N/c2nn(C)c3ccccc23)c2ccccc21 |
129,435,471 | C[C@H]1[C@H](OC(=O)CCC(=O)N(C)C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)O[C@@H]2O[C@]3(C)CC[C@@H]4[C@H](C)CC[C@H]1[C@@]24OO3 |
55,909,897 | Cn1nnnc1SCCC(=O)Nc1ccc(Oc2ccccc2Cl)cc1 |
68,595,489 | COC1=CC2=CC[C@@H]3[C@H]([C@@H](O)C[C@]4(C)[C@@H](C(C)=O)CC[C@@H]34)[C@@]2(C)CC1 |
69,129,387 | COC(=O)c1cc(NC(=O)OCc2ccccc2)cc(C(=O)O)c1.Cc1c(C(=O)O)cc([N+](=O)[O-])cc1C(=O)O |
141,104,754 | CC1(C)CN(NC2CCCCC2)C(=O)C(C)(C)N1 |
163,234,474 | Cc1nn(-c2ccc(Cl)c(O)c2F)c2cc(F)c(N3CCN(S(C)(=O)=O)CC34CC4)cc12 |
21,250,037 | CN(Cc1ccc(F)cc1)C(=O)c1cnc2c(N)cccc2c1 |
5,381,359 | C/C=C\C(O)(C(=O)OC)c1ccccc1 |
13,213,456 | C=CCCC(=O)CS(C)(=O)=O |
20,519,507 | O=C(OCC1C=CCCC1)C1CC1 |
51,716,997 | O=C(O)Cn1cc([C@@H](C(=O)O)N2CCN(CCc3ccncc3)CC2)c2ccc(F)cc21 |
162,361,981 | COc1cccc(-c2cc(C)ccc2F)c1 |
125,103,114 | CC[C@H](C)NC(=O)[C@H](C)N(Cc1cccc(OC)c1)C(=O)CN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)cc1 |
53,704,401 | CCN(CC)C(=O)c1ncc(C)cc1[N+](=O)[O-] |
56,799,374 | O=C1CC(NCc2cnc(N3CCCC3)nc2)CN1c1ccccc1 |
19,799,711 | CCCCCCCCCCCC[N+](CCCC)(CCCC)CCCC.[C-]#N |
20,620,411 | O=C1OC(c2ccc(OC(F)(F)F)cc2)CN1CCCOc1ccc(S(=O)(=O)C2(C(=O)NO)CCOCC2)cc1 |
16,701,016 | CCS(=O)(=O)O[Sn]OS(=O)(=O)CC |
25,344,645 | O=C(Cc1ccc2ccccc2c1)N[C@@H](Cc1ncc[nH]1)c1ccccc1 |
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