CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
40,143,159 | CS(=O)(=O)c1ccc(S(=O)(=O)Nc2cc(Cl)ccc2Cl)cc1 |
90,103,453 | Cc1ccccc1CCN.[Pd] |
156,385,717 | COc1cc(F)cc(CNC(=O)N2CC(C)(C)c3cc(-c4cn[nH]c4)ccc32)c1 |
156,860,727 | CCC(=O)CCCCc1cccc(OCC(C)C)c1 |
125,737,941 | COc1cc(/C=C2/NC(=S)NC2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1 |
42,570,008 | Cc1nn2c(NC(=O)CSCC(=O)Nc3ccccc3)csc2nc1=O |
90,444,035 | CC(=O)c1cnc2cc(OCc3cccc(Cl)c3)ccc2c1 |
75,389,293 | Cc1nc(C2CCN(C(=O)c3cccc(OC(C)C)n3)CC2)n[nH]1 |
20,501,240 | C/C=C/OCCCCCCCCCCCCCCCC |
89,880,345 | CCC(=O)Nc1nccc2c1CN(C(C)C1=CC(C)=C(OCC(F)(F)C(F)F)NN1)C2=O |
158,134,773 | C[C@@H](C(=O)N1CCC(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1)n1ccc2ccccc21.[H][H].[H][H] |
21,335,669 | O=C(O)CC(COO)N(CCOO)CC(=O)O |
9,067,334 | COc1ccc(-c2nnc(SCc3ccc(Cl)cc3Cl)o2)c(OC)c1 |
155,133,848 | O=C(Nc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)c1ccc2nc[nH]c2c1 |
155,330,002 | Cc1ccc(S/C=C/N(N)C(=O)N(N)Cc2ccccc2)cc1 |
22,456,790 | CC(=O)NCC(O)CC(=O)O |
40,944,721 | COc1ccc([C@@H]2C3=C(C[C@H](c4ccccc4)CC3=O)Nc3[nH]n(-c4ccccc4)c(=O)c32)cc1 |
163,893,457 | CC1(C)CCN(c2ccc(Nc3ccc(CNC(=O)C4CNC(=O)C4)cc3)c(C(F)(F)F)c2)CC1 |
17,410,893 | N#Cc1ccc(NCC(=O)NCc2cccc(Cl)c2)cc1 |
59,602,986 | COc1ccc(C(CN)C2(C)OCCO2)cc1 |
137,208,673 | O=c1[nH]c(CN2CCO[C@H](OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2c2ccc(F)cc2)nn1P(OCc1ccccc1)OCc1ccccc1 |
157,401,743 | CC(C)(C)C(N)CS.CC(CN)C(C)(C)C |
46,853,759 | O=C(Nc1cccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)c1)c1ccc2c(c1)OCO2 |
799,490 | CC(=O)C=Cc1oc2ccc(Cl)cc2c1-c1ccc(C)o1 |
1,712,667 | CCCOC(=O)Cn1c(=O)sc2cc(Br)ccc21 |
170,637,105 | Cc1cnc(Oc2ccc(C#N)cc2)o1 |
156,924,285 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC |
158,471,514 | CC(C)NC(=O)Oc1ccc2ccccc2c1.CC(C)NC(=O)Oc1ccccc1 |
145,689,255 | O=c1oc(F)ns1 |
140,808,937 | CCC=CCC=CCC=CC=CCCC=CCCCC(=O)O |
145,757,061 | CC1(C)c2ccccc2N(c2ccsc2-c2ccc3c(c2)C(=O)c2ccccc2S3(=O)=O)c2ccccc21 |
121,372,012 | COc1cc(C)nc(N2C3CCC2CN(C(=O)c2c(F)cccc2-n2nccn2)C3)n1 |
2,598,283 | C=CCN(c1ccccc1OC)S(=O)(=O)c1ccc(Cl)c(C(=O)NCc2ccccc2)c1 |
138,744,718 | C[C@]12OCP(=O)(O)OC3C(n4cnc5c(N)ncnc54)O[C@](C)(OCP(=O)(O)OC(C(n4cnc5c(N)ncnc54)O1)C2O)C3O |
44,136,712 | COc1cc(Nc2ncc(F)c(Nc3ccc(NS(=O)(=O)NCC4CC4)cc3)n2)cc(OC)c1OC |
155,422,140 | COc1ccc(Cn2nnc(C(=O)O)c2COc2ccc(-c3ccc(Cl)c(Cl)c3)cc2)cc1 |
92,890,724 | CN1CCN(CCNC(=O)[C@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccccc4)s3)C2)CC1 |
125,749,381 | N#C/C(=C/c1ccc(OCc2ccc(Br)cc2)c(I)c1)C(=O)Nc1ccccc1 |
147,908,977 | Cc1cnc(N)c(S(=O)(=O)N2CCCC(C)C2)c1 |
156,927,333 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC |
146,628,268 | CC(C)(C)C(=O)O[C@H]1C=CCNC1 |
69,115,322 | CC(C)CCNc1cc[nH]c1 |
58,834 | Cc1cc(C(CCN(C)C)c2ccccc2)cc(C)n1 |
70,552,526 | CCc1c(F)c(Cl)cc2c1c(=O)c(C(=O)O)c1sccn12 |
156,962,716 | CCC/C=C/CCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C |
162,721,614 | CC(C)(C)C(=O)Oc1cc(C=O)c2ccccc2c1 |
22,029,813 | N#Cc1cccc(-n2c(=O)[nH]c(=O)c3c2nc(N2CCNCC2)n3-c2ccccc2Cl)c1 |
53,770,810 | C[C@@H]1c2ccccc2C[C@H]1N |
143,580,940 | CC(C)(C)OC(=O)NC1(C(=O)NC(C(=O)N2C[C@]3(CCCC3(C)C)C[C@H]2C(=O)NC(CC2CCC2)C(=O)C(N)=O)C(C)(C)C)CCOCC1 |
98,181,435 | O=C(Nc1ccc2c(c1)OCO2)[C@@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2c3ccccc3C=CN12 |
68,665,230 | COCC1(O)CCOCC1n1cnc(C(=O)N2CCN(C(=O)O)C[C@H]2Cc2ccccc2)c1-c1ccccc1 |
45,878,741 | Cc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)cc1C |
161,205,363 | CN1CCC(CNc2cc(-c3ccccc3Cl)nc3c(Br)cnn23)CC1.Clc1ccc(Cl)c(CN2CCC(CNc3cc(-c4ccccc4Cl)nc4c(Br)cnn34)CC2)c1 |
20,041,505 | CC(n1ccnn1)C(O)(c1ccc(I)cc1)c1ccc(I)cc1 |
129,143,852 | Cc1cn2nc(C3=CC(=O)N4C=C(N5CCNC6(CC6)C5)C=CC4(C)N3)ccc2n1 |
145,666,959 | COC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(Br)C(=O)C(C)(C)C4CCC3(C)[C@]1(C)CC2 |
159,959,979 | C.C.C.CCCOCC1CCCO1 |
21,106,870 | COc1ccc(-c2cc(C(F)(F)F)nn2CC(=O)Nc2cccc(F)c2)cc1OC1CCCO1 |
140,489,200 | O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)/C1=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 |
89,539,495 | O=c1c2c(-c3cccnc3)csc2ccn1CCc1ccc2cc(F)ccc2n1 |
131,836,275 | CCC(O)C(O)c1cc2ccc(OC3OC(C(=O)O)C(O)C(O)C3O)cc2c(=O)o1 |
160,258,260 | C.CCc1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NCC3CC3)c3ccc(F)cc3F)c2)c1.C[Si](C)(C)N(c1c[c-]ccc1)[Si](C)(C)C.Cc1cc(C(=O)Cc2cccc(C(NCC3CC3)c3ccc(F)cc3F)c2)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(C#N)c2)n1.Cl.Cl[Ni]Cl.NCC1CC1.NCCNCCN.Nc1cccc(C(O)c2ccc(F)cc2F)c1.O=Cc1ccc(F)cc1F.[Br-].[C-]#[N+]c1cccc(-n2nc(C)cc2C(=O)Cc2cccc(C(NC... |
39,338,495 | COc1ccc([C@H]2CC(=O)Nc3nc(N)sc32)cc1OCC(C)C |
117,757,029 | CCN(CC)C(=O)c1ccc(C2=CC3(CCCN(OCOC(C)(C)C)CC3)Oc3cccc(OCOC)c32)cn1 |
122,649,618 | CCC(=O)Oc1cccc(Br)c1COc1cc(C)c(CC)cc1C(F)(F)F |
90,212,388 | Cc1cc(CCCCN)cc(F)c1Cl |
141,485,697 | CC1=NCCc2c1cccc2-c1cn[nH]c1 |
49,839,043 | FC(F)(F)Oc1ccc(Nc2ccc3cc(Cl)ccc3n2)cc1 |
66,741,872 | Cc1ccc([N+](=O)[O-])c(N2CCC(NC3CCC(OCC4CC4)CC3)CC2)c1 |
15,311,387 | O=C1Nc2cc(Br)c(Cl)cc2C1=O |
125,789,980 | CCc1ccc(N[C@@H]2NC(=O)/C(=C/c3ccc(-c4ccc(C(=O)O)cc4)o3)S2)cc1 |
96,350,750 | CSc1cccc(NC(=O)C(=O)NCC[C@H](O)c2cccc3ccccc23)c1 |
64,794,234 | Cc1ccc(NS(=O)(=O)c2ccccc2Cl)cc1O |
24,687,202 | Cc1ccccc1CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 |
87,148,611 | CC(C)(C)OC(=O)NCCCCCCNC(=O)Cc1cc(=O)oc2cc(O)ccc12 |
20,745,208 | NC(N)=Nc1cccc(C(=O)NCC(=O)NC(CC(=O)O)c2ccn[nH]2)c1 |
122,549,144 | c1ccc(C2(c3ccccc3)c3ccccc3-c3ccc(-c4nc(-c5cc6ccccc6c6ccccc56)nc(-c5cc6ccccc6c6ccccc56)n4)cc32)cc1 |
168,130,964 | CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)Sc1c(c4oc5ccccc5c4c4c5ccccc5n(-c5c(-c6ccccc6)cccc5-c5ccccc5)c14)B3c1c(c3c(c4ccccc4n3-c3ccccc3C#N)c3c1oc1ccccc13)S2 |
60,004,966 | C=Cc1ccc(/C=C/C2CC(C=C)C(C=C)C2)cc1 |
54,515,309 | COc1ccc(COc2nsc(NC(=O)NCCN3CCOCC3)c2C(N)=O)c(F)c1 |
95,346,057 | COc1cccc(CN2CCC[C@@H](Cn3nc(C)nc3C)C2)c1 |
152,776,232 | Cc1cccc(/C=N\Nc2cc(N3CCOCC3)nc(CCCOC(=S)Nc3cccnc3)n2)c1 |
20,454,690 | CSc1cc(C)c[nH]1 |
88,792,292 | C=C(C)COCC(O)C[N+](C)(C)Cc1ccccc1 |
63,297,375 | CCCS(=O)(=O)NCCCCC#N |
17,524,983 | O=S(=O)(c1ccccc1F)N1CCN(Cc2cccc3cccnc23)CC1 |
99,771,069 | C[Si](C)(C)O[C@]1(C#N)CC[C@H]2C[C@H]1CC[C@]2(C#N)O[Si](C)(C)C |
46,899,899 | CC(C)CN1CCN(c2nc(-c3ccnc(NC4CCCCC4)c3)cc3cnccc23)CC1 |
58,785,540 | Cc1cc(C2OCC2(C)C)ccc1Oc1ccc(C2OCC2(C)C)cc1C |
124,380,304 | C=CCOc1ccc(/C=N\NC(=O)c2ccc(CN(c3ccc(C)c(C)c3)S(C)(=O)=O)cc2)cc1OC |
59,888,942 | COC(=O)c1cn(C2CC2)c2cc(-c3cc4c(s3)CCCC4O[Si](C)(C)C(C)(C)C)c(C)cc2c1=O |
67,458,099 | CCOC(=O)C1CCN(c2ncc(Br)s2)CC1 |
129,232,229 | COC(=O)c1c(N(Sc2ccc(F)cc2/C=C\CN2CCC(C)(O)C2)C(=O)OC)ccc2c1OCC1CC21 |
152,899,046 | CCc1nc2c(c(OC(C)C)c(C(=O)Cc3ccncc3)n2C)c(=O)n1Cc1cccc(Cl)c1 |
156,837,127 | Cc1ccc(F)c2cc(C(=O)N[C@@H]3CCC[C@@H](N4C[C@H]5CC(=O)N(C)[C@H]5C4)C3)[nH]c12 |
67,745,039 | CCCCCC(C)(C)c1ccc(OCCOC(Cc2ccccc2)CN2CCCCC2)cc1 |
155,416,873 | CCC(=O)Nc1cc(C(O)NCCOc2ncc(C(F)(F)F)cc2Cl)cc(C)n1 |
139,403,671 | C=c1nccc(NCCCCN(C)CCCCNc2ccnc3cc(Cl)ccc23)/c1=C/C=C(\C)Cl |
5,292,305 | Cc1ccc(C(=O)N/C(=C\c2cccs2)C(=O)NCCCN2CCCC2=O)cc1C |
56,653,070 | COc1ccc(S(=O)(=O)Nc2ccc(OC(F)F)cc2)cc1N1CCNCC1 |
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