CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
135,448,878 | CC(C)(C)c1ccc(C2CC(=O)C(/C=N/CCN3CCNCC3)=C(O)C2)cc1 |
46,080,378 | Cc1nn(-c2cccc(F)c2)c(N2CCN(C)CC2)c1CN(CCC(C)C)C(=O)C(C)C |
20,393,118 | CCCc1c(OC)nsc1Cl |
70,498,923 | CCC1OC2=C(C(=CCNc3ccccc3)CC=C2)[N+]1=O |
25,952,437 | C[C@@H]1CN(Cc2csc(NC(=O)c3ccccc3Br)n2)C[C@@H](C)O1 |
70,222,284 | CC(=O)Nc1nc2n(n1)[C@H](c1ccc(C#N)cc1)C(C)=C(C#N)N2c1cccc(C(F)(F)F)c1 |
12,380 | CCCCCCCCI |
21,759,529 | CCCCCCC(O)COc1ccccc1-c1nc(-c2ccc(C)cc2C)nc(-c2ccc(C)cc2C)n1 |
57,639,620 | CC(C)(O)C1CCC(Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n(C4CCC(O)CC4)c3n2)CC1 |
54,167,457 | CCC(C)(C)CCC(CN(Oc1ccccc1)C(=O)CNc1cccc(O)c1)C(C)(C)CC |
156,519,558 | [H]/N=C(\N(CCCN)CCCNC)N1Cc2ccc(OCCO/N=C(\C(=O)NC3C(=O)N(OS(=O)(=O)O)C3(C)C)c3csc(N)n3)cc2C1 |
122,512,042 | CC(C)/C=C(\C#N)C(=O)NCC(C)(C)Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21 |
25,490,511 | C=CCN(CC=C)[C@@H](CNc1ccc2nnnn2n1)C(C)C |
166,811,930 | [H]/N=C(\C(=O)NC)c1ccccc1CO/N=C(\C)c1ccc(CC)cc1 |
124,165,811 | CCCCC1CCC(/C=C/CCc2cc3c(c(F)c2F)-c2c(cc(CCC)c(F)c2F)C3)OC1 |
92,440,486 | O=C(O)[C@H](Br)c1ccccn1 |
54,558,026 | CC[N+](O)=C(C)OP(=S)(OC)OC |
89,962,501 | COc1cc2c(cn1)C(O)CC2 |
99,738,271 | CC1(C)OB(c2cccc(NC(=O)Nc3cccc(C(F)(F)F)c3)c2)OC1(C)C |
90,201,651 | CC(C)(C)OC(=O)N1C2CCC(C2)[C@H]1c1ncc(I)[nH]1 |
59,536,233 | CCCOc1ccc2cc(-c3ccnc(OC)c3)sc2c1 |
90,365,944 | Cc1nc(NCc2ccc(F)cc2)nc(N[C@@H]2[C@H](CO)C[C@@H](O)[C@H]2O)c1-c1nc2c(C3CC3)nccc2s1 |
156,849,205 | O=C(O)c1cc(C(F)(F)F)cnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(C2CC2)s1 |
160,542,328 | CC(=O)C(C)(C)C.COCCC(=O)C(C)(C)C |
170,445,419 | CC1(C)c2ccccc2-c2cc(-c3cccc4c3CCCC4)c(N(c3ccccc3)c3ccc4oc5ccccc5c4c3)cc21 |
96,557,107 | O=C(c1ccc2nc(C(F)(F)F)[nH]c2c1)N1CCN([C@@H]2CCS(=O)(=O)C2)CC1 |
142,580,787 | CC(=O)Nc1cn2nc(-c3cc(F)c(C)c(C(=O)O)c3)ccc2n1 |
159,369,251 | CC(C)CC(=O)C1(F)CCNC1.CC(C)CC(=O)C1(N)CCCCC1.CC(C)CC(=O)C1CCCCC1.CC(C)CC(=O)C1CCCCN1.CC(C)CC(=O)C1CCN(C(=O)C(N)C(C)O)CC1.CC(C)CC(=O)C1CCN(C)CC1.CC(C)CC(=O)C1CCNCC1.CC(C)CC(=O)C1COCCN1.CC(C)CC(=O)CC1CCCCC1.CC(C)CC(=O)CC1CCN(C)CC1.CC(C)CC(=O)CCCN(C)C.CC(C)CS(=O)(=O)CC(=O)CC1CCN(C)CC1.CC(C)CS(=O)(=O)CC(=O)CN1CCCCC1.CC(C)C... |
11,315,826 | CCc1nnc(NC(=O)/C(C#N)=C/c2ccccc2I)s1 |
118,428,775 | CC(=O)Nc1ccc2c(c1)CC(=O)N2Cc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 |
143,113,036 | C=C/C(=C\C(C)=C/C)CCC |
154,949,934 | c1ccc(-c2nc(-c3cc(-c4ccc(-c5ccncc5)cc4)cc(-c4ccc(-c5cccnc5)cc4)c3)cc(-c3cccc4oc5ccccc5c34)n2)cc1 |
168,925,798 | O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)C1CCCNC1 |
160,032,673 | CCc1ccccc1-c1cccc2c1oc1c(N(c3ccc(C)c(C)c3)c3cc(C4CCCCC4)c4ccc5c(N(c6ccc(C)c(C)c6)c6cccc7c6oc6c(-c8ccccc8CC)cccc67)cc(C6CCCCC6)c6ccc3c4c65)cccc12.CCc1ccccc1-c1cccc2c1oc1c(N(c3ccc(C4CCCCC4)cc3)c3cc(C4CCCCC4)c4ccc5c(N(c6ccc(C7CCCCC7)cc6)c6cccc7c6oc6c(-c8ccccc8CC)cccc67)cc(C6CCCCC6)c6ccc3c4c65)cccc12.Cc1ccc(N(c2ccc3ccc4c(N... |
88,943,998 | CCCSC(C)CC(=O)NCC(C)(C)C |
41,414,925 | C[C@H](C(=O)Nc1cccc(F)c1)N1CCC(c2c[nH]c3ccccc23)CC1 |
135,992,836 | C/N=C1\Nc2ncccc2C(c2ccc[nH]2)=NC1c1cccs1 |
143,182,754 | Cc1cc(O)cc(O)c1/N=N/c1nc(C#N)c(C#N)[nH]1 |
122,697,279 | O=C(NCc1ccc(N2CC[C@H](C(F)(F)F)C2)cc1F)C1CC1 |
149,462,506 | CCC1CCC(c2ccc(C3Cc4ccc(-c5ccccc5)c(F)c4C(=O)O3)cc2)CC1 |
100,097,217 | Cc1ccc(C(=O)NCCSCc2ccccc2Cl)cc1N(C)S(C)(=O)=O |
140,959,593 | CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1C(=O)NC[C@H]1C(=O)NCc1nn[nH]n1 |
93,614,719 | Cn1cnnc1[C@@H]1CCCN(c2nccc(C(F)(F)F)n2)C1 |
143,617,366 | CCc1ccc(Cc2cccc3c(CCO)c(C4CC(OCc5ccccc5)CC(COCc5ccccc5)O4)sc23)cc1 |
68,207,020 | OCCN1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1 |
90,678,620 | Cc1cccc(CCNc2cc(=O)[nH]c(=O)[nH]2)c1 |
69,543,796 | COc1ccc(C=Cc2ccncc2)c2c1OC1(CCCCC1)CC2 |
100,500,910 | CC[C@@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)COc1cccc2ccccc12 |
17,098,586 | O=C(NC(=S)Nc1c(Cl)ccc2nsnc12)c1cccc(OCc2ccccc2)c1 |
118,859,271 | Nc1nc2ccc(NCc3ccc(Oc4ccc(Cl)cc4)cc3)cc2[nH]1 |
153,759,601 | [N-]=[N+]=N[C@@H]([C@H](CO[SiH3])N=[N+]=[N-])[C@@H](CCCCC(=O)O)O[SiH3] |
7,294,331 | CCc1nc2sc([C@H](c3ccco3)N3CCN(CC)CC3)c(O)n2n1 |
167,346,585 | C#CCOC(Br)(Nc1ccc(F)c(Cl)c1)C(=O)Nc1ncc2ccccc2n1 |
126,592,915 | [H]/N=N/C(=N\N)[C@H]1C[C@@H]1C(=O)c1ccc(CN(C)C)c(Cl)c1 |
125,900,607 | Cc1ccc(Cn2cc(C3C4=C(CCCC4=O)NC4=C3C(=O)CCC4)c3ccccc32)cc1C |
4,349,284 | NC(=O)CNC(=O)Nc1ccccc1 |
46,144,218 | COCc1cc(N2CCN(c3ccc(OC)cc3)CC2)nc(SCc2ccc(C(=O)N3CCOCC3)o2)n1 |
67,942,271 | CCCN1CC(C)=C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21 |
21,250,672 | CCCOc1cc(OC)ccc1C1=NC(=O)C2=NC=NC2=N1 |
132,240,418 | O=C(O)CNC(=O)c1cnc(C2CSC2)c(F)c1 |
71,558,043 | CC(C)CC1c2[nH]c3ccc(Cl)cc3c2CCN1C(=O)C(C)CN1CCC(F)(F)CC1 |
170,274,638 | CC(C)C1=CC2CCC(C1)CN(C(C)C)C2 |
163,573,192 | C#CCCc1ccc(Br)c(F)c1 |
20,355,540 | O=C(Nc1ncc(C(F)F)cc1[N+](=O)[O-])C(F)F |
167,599,390 | CSCCON1C(=O)c2ccccc2C1=O.O=C1c2ccccc2C(=O)N1O |
159,105,997 | C.C.C#Cc1ccc(NC(=O)N[C@H](CCC)C(=O)Nc2ccc(N3CCOCC3=O)cc2)cc1.CCC[C@@H](N)C(=O)Nc1ccc(N2CCOCC2=O)cc1.CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Nc1ccc(N2CCOCC2=O)cc1.CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.Nc1ccc(N2CCOCC2=O)cc1 |
153,494,263 | CC/C(=C(\C1CCC(O)CC1)C1CCC(OCCOCCOCCOC2CCC3C(=O)N(C4CCC(=O)NC4=O)CC3C2)CC1)C1CCCCC1 |
163,403,883 | Cn1cc(NC(=O)c2nccn2C)cc1C(=O)NCCC(=O)Nc1cn(C)c(C(=O)O)n1 |
163,885,355 | CCCCCCC(CC)C(O)C=C[C@@H]1CCC(=O)[C@H]1CC/C=C\C(=O)O |
170,971,320 | Cc1cc(C(=O)N2CCCCC2C(=O)O)c2nc(N3CCCCC3)cc(=O)n2c1 |
118,882,247 | CCCCCCOC(=O)/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCc4oc(=O)oc4C)c4ccccn4)ccc3n2C)cc1 |
167,693,730 | COc1cc(C2CC(=O)NC3=NCC=C32)ccc1OCc1cccc2nsnc12 |
8,866,138 | C[C@@H](NC(=O)CCc1nc(-c2cccs2)no1)c1ccccc1 |
3,307,872 | O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1ccc(-c2cccc([N+](=O)[O-])c2)o1 |
144,496,574 | O=C(CCC(O)CNC(=O)OCc1cnc2ccccc2c1)NCC1CC(Br)=NO1 |
140,559,635 | CCC(C)C(C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(/C=N/O)cc1)N1CC(=O)N(Cc2cccc([N+](=O)[O-])c2)C1=O |
70,118,271 | [H]/N=C(/c1ccc(C2=NOC(CC3CCN(CC(=O)O)CC3)C2)cc1)N1CCN(c2ccccc2)CC1 |
164,167,950 | NS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CCN(c3nc(NCC(c4ccccc4)c4ccccc4)c4c(n3)C3C(C=N4)C34C[C@]3(C[C@H]3C3=CC(=O)NCC3=O)[C@@H](O)[C@H]4O)C2)cc1 |
95,229,696 | CCC(=O)C(=O)N1CCC(N2CCC[C@H](C(=O)N3CCN(C)CC3)C2)CC1 |
54,217,006 | BrN1CCNCCNCCNCC1 |
95,777,065 | Cc1cccnc1[C@@H](NCCN1CCOC1=O)C(C)C |
20,264,910 | CCC(C#N)C(=O)Nc1ccc(C2=NNC(=O)CC2)cc1 |
129,354,529 | O=C(NC[C@@](O)(c1ccoc1)c1ccco1)c1ccc(-c2ccsc2)cc1 |
140,078,245 | C#CCC(NC(=O)OC(C)(C)C)C(=O)OCc1ccc(Cl)cc1 |
163,970,573 | CCCN1CC2(NS1(=O)=O)C1CCC2CC2=C(C=CCC2)C1 |
1,221,354 | Cc1cc(Cl)ccc1O[C@@H](C)C(=O)Nc1cc(C(F)(F)F)ccc1Cl |
130,351,832 | [H]/N=C(C(\C)=C\C=C/CC)/C(=C/C=C\C=C)C(C)C |
126,329,061 | O=c1[nH]c(/C=C\c2ccc(OCc3ccccc3F)cc2)c([N+](=O)[O-])c(=O)[nH]1 |
20,291,044 | C/C(C(=O)c1ccccc1)=C1\CCCN1 |
19,005,823 | COCCOCCOCCOCCOCCOCCOCc1ccccc1 |
96,530,891 | C[C@H](Cn1cncn1)NC(=O)Nc1ccc(Cn2cccn2)cc1 |
156,333,535 | COc1nc(-c2cccc(-c3cccc(NC(=O)C4=CN(C)C(O)N(C)C4=O)c3C)c2Cl)ccc1CNC[C@@H](O)CO |
143,333,107 | CC.CC(C)(C)C.CC1CCCC1.CCc1cc(=O)oc2[nH]c(=O)n(C3CCC3)c(=O)c12.Cc1cc(=O)oc(NC(=O)NC=O)c1C |
69,706,831 | O[C@@H]1CN(Cc2ccccc2)C[C@H]1NCCc1ccccc1 |
110,097,223 | Cc1nccc(C2CN(Cc3ccc(-c4ccccc4C(=O)O)cc3)C2)n1 |
160,077,512 | CC1(C)O[C@@H]2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)[C@]2(C(=O)CSc2ccccn2)O1.C[C@@H]1CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC2(C)[C@@]1(O)C(=O)CSc1nc2ccccc2o1.Cc1nc(SCC(=O)[C@@]2(O)[C@H](C)CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC32C)sc1C.Cn1c(SCC(=O)[C@@]23OC(C)(C)O[C@@H]2CC2C4CCC5=CC(=O)C=CC5(C)C4C(O)CC23C)nc2ccccc21 |
54,381,420 | CCCCCCCOc1cccc(CCC(=O)NC(Cc2ccccc2)c2ccccc2)c1 |
145,276,614 | C=C1/C=C\C=C/CC2(c3ccccc3-c3ccc(C4CC=Cc5ccc6ccccc6c54)cc32)c2cc3c4c(cccc4c21)-c1ccccc1-3 |
166,990,800 | CN(C)C(=O)c1cc2c(cc1C=O)Oc1cc3c(cc1O2)C1(CC3(C)C)CC(C)(C)c2cc3oc4cc5c(=O)n(C)c(=O)c5cc4oc3cc21 |
40,053,041 | CN(CC1CCCCC1)C(=O)c1cn(-c2ccccc2Br)nn1 |
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