CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
153,425,839 | CNCCC(=O)N(C)CC(=O)NCCOCCn1cc(C)nn1 |
53,965,190 | CCN(CC)CCOc1ccc([C@H]2c3ccc(O)cc3OC[C@@H]2c2ccccc2)cc1 |
68,885,671 | CS(=O)(=O)c1cccc(CC2(O)CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1C1CCNC1 |
140,768,330 | Cc1ccc(/C=N/CC(C)S[Si](C)(C)C)cc1 |
68,126,514 | CCCCCCCCCCC(ON1C=NCC1)C(CCOCC(=O)O)CC(=O)O |
69,613,685 | COc1cncc(C2=CCC[C@@H]3CNC[C@H]23)c1 |
162,674,769 | C/C(=N\CCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC1=O)C1=C(O)CC(C)(C)CC1=O |
28,945,839 | OCc1c(Cl)cccc1OCc1ccccc1 |
129,014,935 | C/C(C(=O)Nc1ccccc1-c1ccccc1)=C(/O)[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN(CC1CC1)[C@H](C3)[C@@]2(C)O |
163,695,079 | Cc1noc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1CN1C(=O)c2ccccc2C1=O.Cc1noc(-c2ccc(Br)cc2)c1CN1C(=O)c2ccccc2C1=O.Cc1noc(-c2ccc(O)cc2)c1CN1C(=O)c2ccccc2C1=O.Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)OC(C)C)C3)cc2)c1CN.Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)OC(C)C)C3)cc2)c1CN1C(=O)c2ccccc2C1=O |
18,603,400 | CCC[C@H]1CCC2(C(=O)O)C[C@H](CCC)CC[C@@H]2C1 |
143,947,783 | CCCCC(CCOSPF)C(=O)Oc1ccc(CO)cc1 |
145,106,715 | C[C@H]1CCCC(CNC(=O)c2cn(CC3CCOC3)c3nccc(Cl)c23)C1 |
17,564,282 | Cc1ccc(NC(=O)c2cc([N+](=O)[O-])ccc2Sc2ncn[nH]2)cc1 |
118,791,470 | Nc1ccc(-c2cccc(C(=O)N3CCC(F)(F)CC3)c2)cn1 |
57,456,421 | CC(=O)Nc1ccc(C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1 |
50,948,192 | Cc1ccc(O)c(CN(C)CCCn2nc(C)cc2C)c1 |
163,802,586 | CC(I)N1CC2CCC1CO2 |
90,059,521 | N#Cc1ccc(-c2nc(-c3ccc(C#N)cc3)nc(-c3cccc4c3-c3ccccc3C43c4cc(-c5ccccc5)ccc4-c4ccc(-c5ccccc5)cc43)n2)cc1 |
153,336,975 | NN/C(OCc1ccc(-c2ccc(SN)cc2)cc1)=C(\N)C(=O)O |
19,426,927 | O=C(c1ccc(OCCN2CCCC2)cc1)c1c(C2CCC(O)CC2)sc2cc(O)ccc12 |
121,427,938 | Cc1noc2c1-c1ccccc1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)NCCCN1CCN(C)CC1 |
10,634,439 | COC(=O)Cc1ccc(CCCCCCO)cc1 |
137,195,581 | CC(C)Oc1ccc(/C=C2\SC(=NN=C3C[C@H]4CC[C@@]3(C)C4(C)C)NC2=O)cc1 |
89,188,942 | O=C(O)CSc1ccc(C2=NOC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br |
125,929,521 | Cc1cc(/C=C(\C#N)C(=O)Nc2cccc(I)c2)c(C)n1-c1ccccc1 |
69,675,178 | CCCC(=O)N1CCC(c2ccc(NC(=O)C3NCc4ccccc43)cc2)CC1 |
153,855,432 | CCCCCC(O)C1C2C=CC(C2)C1C(=O)O |
15,605,250 | CC1(C)CNC(=O)c2cc3ccc(C(=O)Nc4nc([C@H](Cc5ccccc5)NC(=O)OCc5ccccc5)cs4)cc3n21 |
145,295,249 | CCCNc1ccc2cc(NCCCCCCOC)ccc2c1 |
40,964,449 | Cc1ccc2nc(S[C@@H](C(=O)Nc3ccc(S(N)(=O)=O)cc3)c3ccccc3)[nH]c2c1 |
50,814,935 | Cc1cccc(-c2nc3ccccc3c3nnc(SCC(=O)NC4CC4)n23)c1 |
16,076,960 | C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cncc(-c3ccoc3)c2)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1 |
154,350,734 | CCCCCCCCCCCCOP(=O)(OCCCCCCCCCCCC)C(C)C(N)=O |
161,280,480 | CCN(c1ccccc1CBr)c1c(C)cccc1Cl |
159,834,053 | Cc1nc(C(=O)Cc2ccnc([C@]3(C)C[C@@H](COC(F)F)SC(N)=N3)c2)c(C(C)C)o1 |
92,492,022 | C[C@H]1CSc2ccc(S(=O)(=O)NCc3ccco3)cc2NC1=O |
3,007,768 | Nc1nc(=S)c2[nH]c(-c3cscn3)nc2[nH]1 |
157,254,873 | CC1(N)CC1.CC1(Nc2cnc3cccc(-c4cc5c([nH]4)CCNC5=O)c3n2)CC1.O=C1NCCc2[nH]c(-c3cccc4ncc(F)nc34)cc21 |
45,495,846 | O=C(Nc1ccc2c(c1)OCCCO2)C1CCC(Cn2cnc3ccccc3c2=O)CC1 |
88,521,403 | CCCCc1ccc(/C(=C/C2(/C=C(/C3=CC(C)=C(C)C(C)(C)C3NC3CCCCC3)c3ccc(CCCC)cc3)OC(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c32)C2=CC(C)=C(C)C(C)(C)C2NC2CCCCC2)cc1 |
123,387,318 | Nc1nc2ccc(Br)cc2n1CCCNCC1CCCO1 |
139,602,962 | COc1ccc(COC(=O)C2=C(CSc3cc(=O)c4cc(OC(=O)OC(C)(C)C)c(OC(=O)OC(C)(C)C)cc4s3)CS[C@@H]3C(NC(=O)/C(=N\OC(C)(C)C(=O)OC(C)(C)C)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C(=O)N23)cc1 |
153,565,892 | CC.CC.NCCOCCC(=O)N1CCNCC1.[H][H] |
124,597,151 | COc1ccccc1[C@@H]1C2=C(N=c3s/c(=C\c4cccc(Oc5ccc([N+](=O)[O-])cc5[N+](=O)[O-])c4)c(=O)n31)c1ccccc1CC2 |
69,540,008 | COc1cc(C=Cc2cc(C)n(C)c(=O)[n+]2C)cc(OC)c1OC |
57,901,782 | CCN(c1cccc2cc(C3=NCCS3)[nH]c12)S(=O)(=O)c1cccs1 |
6,905,688 | CC(C)(C)c1ccc(/C=N/NC(=O)CNc2ccccc2F)cc1 |
22,619,498 | Cc1ccc(S(=O)(=O)OCC(F)(F)OC(F)(F)C(F)(F)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 |
67,995,987 | Cc1cc2c(cc(C(C)(C)C)n3c4cc(C(C)(C)C)cc(-c5cc(C(C)(C)C)cc6c5nc5c7cc(C)c(C(C)(C)C)nc7cc(C(C)(C)C)n65)c4nc23)nc1C(C)(C)C |
167,711,785 | C.C.C.Cc1nc(CC2CC(COc3cc(Br)cc4nccnc34)C2)nc2c1NC(=O)[C@H](C)N2C |
168,418,414 | c1ccc(-c2ccc(N(c3ccc4c(c3)[Si]3(c5ccccc5O4)c4ccccc4[Si](c4ccccc4)(c4ccccc4)c4ccccc43)c3cccc4ccccc34)cc2)cc1.c1ccc(N(c2ccc3c(c2)[Si]2(c4ccccc4O3)c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccccc32)c2ccc3c(c2)oc2ccccc23)cc1.c1ccc(N(c2ccc3c(c2)[Si]2(c4ccccc4O3)c3ccccc3[Si](c3ccccc3)(c3ccccc3)c3ccccc32)c2ccc3sc4ccccc4c3c2)cc1.c1ccc(... |
711,161 | COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(F)cc1 |
119,089,246 | CCCCCc1ccc(C=O)[nH]1 |
59,025,935 | O=C(CSc1ccccn1)N1CCN2C(=O)c3ccccc3C12c1ccc(Cl)cc1 |
23,452,807 | O=S(=O)(I)c1ccc(F)cc1 |
144,845,089 | CC.Cc1cccc(-c2nn3c(c2C)CB(C#N)CC32CC2)c1 |
100,387,167 | CN(c1cccc(C(=O)NC[C@@H]2CCCO2)c1)S(=O)(=O)c1ccccc1 |
141,528,137 | Cc1ccc(CC(=O)NCCC2C=CCCC2)cc1 |
122,633,500 | CC(=O)N1CCC(n2nc(C#N)cc2C)CC1 |
140,266,396 | C=C(C)C(O)COC(=O)c1c(C)cc(OC)cc1/C(=C/C)c1ccccc1 |
9,506,970 | Cc1ccc(OC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c(Br)c1 |
23,464,015 | O=Cc1cc([N+](=O)[O-])c2ccc3cccc4ccc1c2c43 |
3,426,155 | CCOc1ccc(-n2c(SCC(=O)Nc3ccc(F)c(F)c3)nnc2-c2ccc(C(C)(C)C)cc2)cc1 |
143,313,429 | Clc1ccc(-c2ncc(N3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)nc2-c2ccc(Cl)cc2)cc1 |
140,564,586 | COC(=O)CCc1cc(OS(=O)(=O)C(F)(F)F)cc(OCC(F)(F)F)c1C1CC1 |
125,728,506 | Nc1nonc1-c1nc2ccccc2n1CC(=O)N/N=C\c1c2ccccc2cc2ccccc12 |
139,410,151 | CC(C)c1nc(Nc2ncc(F)c(-c3cc(F)c4c(c3)N(C(C)C)CCO4)n2)ccc1C1CCN(C)CC1 |
9,205,213 | O=C(CCCn1c(=O)oc2ccccc21)NCCc1ccc2c(c1)OCCO2 |
11,709,762 | CC(C)S(=O)(=O)NC1Cc2ccc(-c3cccnc3F)cc2C1 |
21,809,418 | CCOC(=O)CCn1ccc2ccccc21 |
92,234,346 | COc1ccc(N2CCN(C(=O)[C@@H]3c4ccccc4C(=O)N4CCc5ccccc5[C@H]34)CC2)cc1 |
68,037,197 | Cc1ccc(-c2nc3ccc(C(C)(C)C)cc3cc2CCCO)s1 |
2,626,921 | Cc1cc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCC3)no1 |
169,930,566 | CCCN(OCc1ccc(N)cc1)C(=O)C1=Cc2ccc(-c3cccc(OCCN4CCOCC4)c3)cc2N=C(N)C1 |
141,372,560 | CC(C)C(=O)OCCCN1CCc2cc(C[C@@H](C)NCCOc3ccccc3OCC(F)(F)F)cc(C#N)c21 |
6,447,023 | COc1ccc(/C=C2\CCCC(C)C2O)cc1OC |
84,111,093 | O=C(O)C(CO)c1ccccc1F |
89,135,287 | C=C(C)C1CCC2(C(=O)NCc3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)CC[C@]3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12 |
159,973,002 | C/C=C/OCC[N+](C)(C)C.C/C=C/OCC[N+](CC)(CC)CC.C/C=C/OCC[N+](CC)(CCC)C(C)CC.C/C=C/OCC[N+](CC)(CCC)CCCC.CC#COCC[N+](CC)(CC)CC.CC#COCC[N+](CC)(CCC)C(C)CC.CC#COCC[N+](CC)(CCC)CCCC.CC(=O)OCC[N+](C)(C)C.CCC(=O)OCC[N+](C)(C)C.CCC(=O)OCC[N+](CC)(CC)CC.CCCC[N+](CC)(CCC)CCOC(=O)CC.CCCC[N+](CC)(CCC)CCOC(C)=O.CCC[N+](CC)(CCOC(=O)CC... |
40,144,295 | Cc1ccc(C)c(-n2c(Sc3nnc(C)c4ccccc34)nc3ccccc3c2=O)c1 |
7,657,346 | CC[C@H](NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)O |
145,291,434 | C=N.CC.CC1C=CC=C(c2ccc3c(c2)-c2ccccc2C32C3=C(Cc4ccccc43)c3ccccc32)C1.c1ccc(CNCc2cccc3ccccc23)cc1 |
166,504,926 | CCC(CC)(CO)c1nc(N(Cc2ccc(OC)cc2)c2ccc(F)cc2F)cnc1Br |
166,972,223 | C=CC1CC(F)(F)c2c1c(C(F)(F)F)nn2CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc(-c2ccnn2C)ccc1-c1ccc(Cl)c2c(NS(C)(=O)=O)nn(C)c12 |
57,682,800 | COc1cc2c(cc1CC1COC(C)(C)O1)N(C)C(=O)CC2 |
71,415,778 | CCCCCCc1cc(C(=O)CC(=O)c2cc(CCCCCC)c(Br)s2)sc1Br |
89,977,194 | CCCCC(C)/C=C/CCCCCCCC(=O)OC(C(=O)OCC)C(C)C |
2,779,518 | O=C(C[n+]1ccc2ccccc2c1)c1c(F)cccc1F |
94,003,073 | Cc1cccc(-c2nnc([C@H](C)N3CCC4(CC3)OCCO4)o2)c1 |
161,399,884 | CC(=O)OC(C)c1oc(=O)oc1C.COC(C)=O.Cc1oc(=O)oc1C(C)C |
89,050,300 | C=CCNC(=O)C(=O)C(CCC)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c1ccc(C(C)=O)cc1)C(C)(C)C)C(C)(C)C)C2(C)C |
99,599,527 | O=C(Nc1ccc(F)cc1)c1cc(-c2ccc(F)cc2)on1 |
167,032,801 | N/C=C/C(=O)c1cccc(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)c1 |
166,147,687 | N#CC12COC(CF)(C1)C2 |
41,094,120 | CCOC(=O)Cc1csc(SCC2=C(C(=O)OCC)[C@H](c3ccccc3)NC(=O)N2)n1 |
100,755,261 | CCCCC[C@@](C)(OC)C(=O)Nc1ccc(OCC)c(C(=O)OC)c1 |
67,602,142 | N#CC1B2CCCC1CCC2 |
17,859,961 | Oc1c(Cl)ccc2c(O)c(Cl)ccc12 |
164,739,691 | COc1ccc2c(c1)c1cc(OC)ccc1n2C(=O)OCCOCCOc1cc(CN(C)C)cc(OCCOCCOC(=O)n2c3ccc(OC)cc3c3cc(OC)ccc32)c1 |
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