CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
47,070,374 | CCONC(=O)CSCC(=O)Nc1cccc(Br)c1 |
168,411,838 | CC(C)CC1C2=C(CCN1C(=O)C1CCC(CN(C)C(=O)OC(C)(C)C)CC1)c1cc(Cl)ccc1C2.CC(C)CC1C2=C(CCN1C(=O)C1CCC(CN(C)C(=O)OC(C)(C)C)CC1)c1ccc(Cl)cc1C2.CC(C)CC1C2=C(CCN1C(=O)C1CCC(CN(C)C(=O)OC(C)(C)C)CC1)c1ccc(F)cc1C2.Cc1ccc2c(c1)C1=C(C2)C(C(C)C)N(C(=O)C2CCC(CN(C)C(=O)OC(C)(C)C)CC2)CC1 |
99,573,597 | CC(=O)O[C@@H]1CC[C@]2(COS(C)(=O)=O)[C@H]3CC[C@]4(C)[C@@H](C5=CC(=O)OC5)CC[C@@]4(O)[C@@H]3CC[C@]2(O)C1 |
140,288,357 | CC(C)c1ccc(Oc2ccc(-c3ccc(C(=O)NS(=O)(=O)c4ccc(Cl)cc4Cl)cc3)cc2)cc1 |
87,287,785 | CCCCCCCCCCCCCCCC(=O)N(CCCC(=O)O)C(=O)CCCCCCCCCCCCCCC |
20,526,777 | CCc1ccc2c(c1)C(C)(C)C(O)O2 |
122,451,920 | CCN(CC)CCNC(=O)c1cnc2cc(NC(=O)NCCOCCNC(=O)CCOCCOc3cc(C(N)=O)cc(OCCO)c3OCCOC(C)CC(=O)NCCOCCNC(=O)Nc3ccc4nc(C(=O)NCCN(CC)CC)cnc4c3)ccc2n1 |
142,074,264 | CC.CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(N)c1 |
118,722,231 | CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cccc(NC(=O)CN3CC4CCC(C3)O4)c2)ncc1Cl |
126,149,388 | CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccccc4)c(Br)c3)c(=O)n2[C@H]1c1cccc2ccccc12 |
45,095,784 | CCC1Sc2cscc2SC1CC |
69,209,707 | NC1c2ccoc2N=CN1c1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1 |
15,294,572 | O=Cc1cc([N+](=O)[O-])cc(F)c1O |
197,860 | O=C1CCCCC1CN1CCCCC1 |
144,616,039 | C=C.C=C.C=CCCCCCCCN |
136,009,951 | CSc1nc(O)c(/N=N/c2nccs2)c(=O)[nH]1 |
51,102,640 | Cc1cccc(CCNC(=O)CCc2ccccc2O)c1 |
123,382,624 | CCC(C)(C)C(=O)OCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCC(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)(C)C(=O)OCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.CCC1(OC(=O)C2CC3CC(OC(=O)C(C)(C)CC)C2C3)CCCC1 |
9,507,464 | O=c1c(-c2ccccc2)nnc2sc(COc3ccccc3Cl)nn12 |
160,106,765 | CCCCCCCCCCCCSCCOc1ccc(CCC(=O)O)cc1.CCCCCCCCCCCCSCCOc1ccc(CCC(=O)OC)cc1 |
141,686,277 | [C-]#[N+]/C(=C\c1cc2sc(N(C)CCO)cc2s1)C(=O)NCc1ccc(COc2nc(N)nc3nc[nH]c23)cc1 |
92,613,473 | O=C1CC[C@H](CCC(=O)N2CCC(COc3ccc(Cl)cc3)CC2)N1 |
124,103,880 | Cc1cc2c(C(N)=O)cccn2c1-c1ncnc(NCc2cccc(F)c2)n1 |
5,165,957 | CCCCCCNC(=O)CC(NCc1ccccc1)C(=O)O |
88,965,292 | O=NCCC1OCCO1 |
11,993,599 | CCC(CC)NC(=O)c1nnc2cc(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)nn12 |
144,697,402 | CCC(C)(C)Oc1ccc2[nH]nc(-c3cc(N4CCN(Cc5ccncc5)CC4)ncn3)c2c1 |
97,082,092 | O=C(N[C@@H]1CCN2CCCC[C@H]12)N(Cc1ccccc1)CC(F)F |
156,333,394 | Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)c2ccc(O[C@H]3CCN(c4ccc(C5=N[C@@H](CC(=O)O)c6nnc(C)n6-c6sc(C)c(C)c65)cc4)C3)cc2)C(C)(C)C)cc1 |
21,528,490 | C=Cc1ccc2c(c1)C(C#CCNC)c1ccccc1C=C2 |
153,859,979 | CCCCCCP(Cl)c1ccc(Oc2ccccc2)cc1 |
45,808,821 | CS(=O)(=O)N1CCC(NC(=O)c2ccccc2F)CC1 |
148,779,100 | CC(CC(=O)c1cc(N)ncn1)c1ncc(C(=O)Nc2cc(C(C)(C)C)ncn2)s1 |
41,387,288 | COC(=O)[C@H]1C(=O)NC(N2CCN(c3ncccn3)CC2)=N[C@@H]1c1ccccc1 |
154,137,551 | CCOC(=O)CC1C2C=CC1C(CC)(C(=O)O)C2C(=O)O |
159,845,976 | C.Cc1cc(C)c(C(C)C)c(C)c1.Cc1cc(C)c(C(C)C)cc1C.Cc1cc(C)c(C)c(C(C)C)c1.Cc1ccc(C(C)C)c(C)c1C.Cc1ccc(C)c(C(C)C)c1C |
165,159,234 | C=CC(=O)N1CC(C)N2c3nc(=O)n(-c4c(C)ccnc4C(C)C)c4cc(-c5c(N)c(Cl)cc(Cl)c5F)c(F)c(c34)OCC2C1 |
97,383,527 | COC[C@H]1CN(Cc2nccs2)Cc2nnn(CC3CC3)c21 |
166,460,669 | CCCC/C=C/c1c(CC)ccc2ccccc12 |
130,474,671 | CC(=O)N(CCOc1nc2nc(Cl)ccc2[nH]1)Cc1cc(Cl)cc(Cl)c1 |
46,139,941 | CC(C)N(Cc1nccn1Cc1ccc(Cl)cc1Cl)C(=O)c1ccccc1F |
164,829,364 | c1ccc2c(c1)cc(-c1nc(-c3cccc4oc5cc(-n6c7ccccc7c7ccccc76)ccc5c34)nc3ccccc13)c1ccccc12 |
6,476,913 | CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)c1ccc2ccc(Br)cc2c1 |
2,221,341 | C=CCn1c(SCc2ccc([N+](=O)[O-])cc2)nnc1[C@H](C)NC(=O)c1ccccc1 |
95,735,229 | O=C1NC(=O)[C@H](Cc2ccc(O)cc2F)S1 |
126,621,688 | c1ccc(-n2c3ccc(N(c4ccc5c(c4)oc4ccccc45)c4cccc5ccccc45)cc3c3cc4ccc5sc6ccccc6c5c4cc32)cc1 |
91,349,546 | C#C[C@H]1CC[C@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C |
130,395,596 | CCc1cc2c(N[C@H]3CCN(Cc4ccccc4)C[C@@H]3OCc3ccccc3)ccnc2s1 |
11,711,054 | CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(-c4nnn(C)n4)o3)c(F)c2)C(=O)O1 |
126,635,606 | O=C(Nc1ccc2c(c1)C1CN21)c1ccc(-c2ccccc2)c(CN2CCCCC2)c1 |
88,102,509 | C=Cc1ccccc1C=C.O=S(=O)(O)C=Cc1ccccc1 |
97,029,908 | CCS(=O)(=O)NCC(=O)N[C@@H](C)c1cc(OC)ccc1OC |
159,227,825 | COCCOc1ccc(-c2cnc3[nH]ccc3c2)cc1.COCCOc1ccc(Br)cc1.Oc1ccc(Br)cc1 |
71,244,530 | O=C(N[C@@H]1CC[C@H](NC(=O)/C(F)=C\CCCCCCCCO)C1)/C(F)=C/CCCCCCCCO |
139,555,316 | c1ccc(-c2ccc3oc4ccc(-n5c6ccccc6c6ccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)cc65)cc4c3c2)cc1 |
166,496,421 | Cc1c[n+](C)c(-c2ccccc2C)cc1-c1c(C)cc(-c2nc(C(C)(C)C)nc(C(C)(C)C)n2)cc1C |
5,565,648 | Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(CO)c(O)c3c(c1O2)[C@@H](O)OC3=O |
170,979,764 | CC.CCc1ccc(C2CC(Nc3nc4cc[nH]c4c(=O)n3C)CN(C)C2)cc1 |
162,598,907 | CCOC(=O)c1cnc(SCCCC(F)=C(F)F)n1C |
121,373,306 | COC1Cc2cc(-c3cnn(C)c3)ccc2N(c2nn([C@H]3CCOC3)c3c2CN(C(C)=O)CC3)C1 |
169,966,655 | CC[C@H](C)[C@@H](O)C[C@H](O)CC(=O)O[C@H]1CO[C@@H](OC(=O)[C@]23CC[C@H](C)C[C@H]2C2=CCC4[C@@]5(C)CC[C@H](O[C@H]6C[C@@H](O[C@@H]7O[C@@H](C)[C@H](O)C[C@H]7O)C[C@@H](C(=O)O)O6)[C@@](C)(C=O)C5CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O[C@H]3C[C@@H](O[C@@H]4OC[C@](O)(CO)[C@H]4O)[C@H](O)CO3)[C@@H](O)[C@H]2O)C1 |
166,679,786 | COc1cc(OC)c(F)c(N2Cc3cnc(-c4cnn(CC5CCCS(O)(O)N5)c4)cc3C3(CC3)C2=O)c1F |
71,400,267 | CCN(CCOC(=O)CCl)c1cccc(C)c1 |
54,696,875 | CCCCCCCC/C=C/Oc1c(O)c2c(OCC(=O)O)cccc2oc1=O |
126,657,698 | CC(C)(S)C1CCOC1 |
160,250,699 | CCOC(=O)c1n[nH]c2ccccc12.CCOC(=O)c1nn(CCCOC)c2ccccc12.COCCCBr |
118,602,802 | CC(=O)C1(c2ccc(-c3ccc(-c4sc(Cl)cc4NC(=O)O[C@H](C)c4ccc(F)cc4Cl)cc3)cc2)CC1 |
70,948,614 | CCOCc1cc(CN2C(=O)NCc3c(C)nc(C)nc32)ccc1-c1ccccc1S(=O)(=O)N(COC)c1noc(C)c1C |
145,792,064 | COC(=O)N1C[C@H]2CC1C1C(=O)N(c3cccc4ccccc34)C(=O)N12 |
88,530,902 | C1=CC2Oc3cc4c(cc3C2C=C1c1cccc2c(-c3cc5ccccc5c5ccccc35)cccc12)oc1ccc(-c2ccc3ccccc3c2)cc14 |
67,507,155 | CN(C)C(=O)[C@H]1CC[C@H](NC(=O)O)[C@H](NC(=O)OC(C)(C)C)C1 |
160,205,904 | c1ccc(-c2cc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)n2)cc1.c1ccc(-c2ccnc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7sc8ccccc8c7c6)ccc54)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5c7ccccc... |
164,799,619 | C#Cc1ccc(CC2CC(c3ccc(C)c(CC)c3)CC2C2CCCC(N)C2)cc1 |
23,024,924 | CCOC(=O)CCc1cn(Cc2ccc(OCc3cccc(-c4ccccc4)n3)cc2)nc1OCC |
169,643,376 | C[C@@H](NC(=O)c1ccc(C#N)cc1)C1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C |
157,174,178 | c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccc(-c5nc(-c6ccccc6)c6c(n5)c5ccccc5n6-c5ccccc5)cc4c4cc(-c5cccc6c5oc5ccccc56)ccc43)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4cc(-c5nc(-c6cccc(-c7cccc8c7oc7ccccc78)c6)c6c(n5)c5ccccc5n6-c5ccccc5)ccc43)n2)cc1 |
89,546,488 | COc1ccc(-c2c(-c3ccccc3)oc3ncnc(O[C@H](I)CCOCC(=O)O)c23)cc1 |
2,450,344 | Cc1cc(S[C@H](C)C(=O)Nc2ncc(Cl)cc2Cl)nc2ccccc12 |
75,858 | C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C |
53,166,514 | COc1cccc(CNC(=O)c2nccnc2NC(=O)c2ccc(C)cc2)c1 |
88,182,161 | CCC(C)[C@@H](C(=O)OC(C)(C)C)N(CCBr)CC(=O)OC(C)(C)C |
100,823,681 | Cc1cc([N+](=O)[O-])ccc1N1C(=O)[C@@H]2[C@@H]3CCCN3[C@@]3(C(=O)Nc4c(C)cc(Cl)cc43)[C@H]2C1=O |
146,422,330 | CCOc1ncc(Nc2cc([C@@H](CC)CC(=O)O)ccc2[C@@H](CC)N2CCOCC2)cn1 |
130,179,963 | NC(NC(O)C(F)(F)F)c1ccc(C(=O)NCC2CCCCN2C(=O)c2ccccc2)cc1 |
167,563,784 | O=C(O)N1CCC(c2cc(NCc3ccc(Cl)s3)n[nH]2)CC1 |
67,196,269 | Cc1cc(C)cc(-c2noc(NC(=O)Cc3ccccc3)c2-c2ccncn2)c1 |
168,998,003 | Cc1ccc2c(c1)C1(CCN(CCOc3ccc4c(cnn4C4COC4)c3)CC1)C(=O)N2 |
155,556,347 | Nc1nc(NCc2ccc(Oc3ccccc3)cc2)nc(-c2cc(Cl)ccc2CO)n1 |
1,568,906 | CCOC(=O)c1c(NC(=O)CCCOc2ccc(OC)cc2)sc2c1CC[C@@H](C)C2 |
141,798,836 | CC(=O)/C(C)=C/C(=O)N1CCCCC1 |
139,396,533 | c1cc(-c2cccc(-c3nc4cccc5c6ccccc6c3n45)c2)cc(-c2ccc3c4ccc5ccccc5c4c4nc5ccccc5n4c3c2)c1 |
40,242,328 | C[C@@H](CCc1ccccc1)NC(=O)[C@@H](C)Nc1ccc2c(c1)OCCO2 |
89,539,041 | Cn1nnnc1Cn1nnc2c(N3CCC(C)(O)C3)nc(C(C)(C)C)nc21 |
140,735,114 | [C-]#[N+]c1ccc2[nH]cc(CCCCN3CCN(c4ccc(-n5ccc6occc6c5=O)cc4)CC3)c2c1 |
124,556,173 | COc1cc(/C=N/NC(=O)[C@@H]2[C@H]3CCCC[C@]32C)ccc1OCc1ccc(Cl)cc1 |
138,497,414 | Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@H](C)N1CCN(C(C)C(N)O)CC1 |
164,939,657 | OC[C@H]1CC2O[C@H]3[C@H](O)[C@@H](O)C(OC4[C@@H](CO)OC(O[C@@H]5[C@@H](CO)CC(O[C@H]6[C@H](O)[C@@H](O)C(O[C@H]7C[C@@H](O)C(C[C@@H]7CO)O[C@H]7C[C@@H](O)C(C[C@@H]7CO)O[C@H]1[C@H](O)[C@H]2O)O[C@@H]6CO)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)O[C@@H]3CO |
100,864,694 | O=C(OC(c1ccccc1)c1ccccc1)[C@@H]1[C@H](C(=O)c2ccccc2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 |
68,451,795 | COc1cnc2ccccc2c1CN1C(=O)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2)C(=O)C1C |
139,877,003 | CCCCCCc1ccc(C#Cc2ccc3c(F)c(-c4ccc(CCCC)cc4)ccc3c2)cc1 |
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