CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
141,601,692 | CCCC[C@H](CN(C=O)OCc1ccccc1)C(=O)N1CC[C@@H](OC)C1 |
166,050,823 | CC1(C)c2ccccc2-c2c(Oc3[c-]ccc(N(c4ccccc4)c4ccccc4)c3)[c-]c(-c3cccc(-c4[c-]cccc4)n3)cc21.[Au+3] |
575,691 | N#Cc1ccc(N=[N+]=[N-])cc1 |
4,843,837 | COc1ccc(NC(=O)c2ccc(NC(=O)COC(=O)CNC(=O)c3ccc(Oc4ccccc4)cc3)cc2)cc1 |
164,086,150 | Cc1ccc(-c2cc3c4ccc(-c5[c-]cccc5)[c-]c4n4c3c(c2)c2ccc3c5ccccc5oc3c24)cc1.[U+2] |
90,011,245 | CCOCC(=O)N1CC(c2ccc(NC(=O)N3CC(c4cccnc4)C3)cc2)C1 |
124,819,308 | CN(Cc1cccnc1)C[C@@H]1CCC2(CN(C(=O)c3cccn3C)C2)OC1 |
9,860,705 | C[C@@H](CN1CCCC1)[C@H](O)c1ccc(C(F)(F)F)cc1 |
25,676,249 | O=C1COc2ccc(C(=O)CSc3n[nH]c(=O)n3Cc3ccccc3)cc2N1 |
118,876,752 | Cc1ccc(-c2ncccc2F)c(C(=O)N2C[C@@H]3CC[C@H]2[C@H](Nc2ccc(C(F)(F)F)cn2)C3)n1 |
157,485,507 | CCOC(=O)[C@@H](N)c1cccc(C#N)c1.CCOC(=O)[C@H](c1cccc(C#N)c1)N(C)C |
135,157,660 | CCOC(=O)[C@H](CCO)C[C@@H](Cc1ccc(-c2cc(Cl)ccc2F)cc1)NC(=O)c1ncc(C)o1 |
20,144,285 | COc1ccc2c(c1)NC(=O)CC=C2 |
167,189,111 | Cc1ccncc1C1=Cc2cnc(NCC3(C=O)CC3(F)F)cc2N(C)C1O |
124,899,518 | Cc1ccc(C)c2[nH]c(=O)c(CN(CCc3ccccc3)[C@H](c3nnnn3C[C@H]3CCCO3)C(C)C)cc12 |
170,075,747 | CCCC1CC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1 |
135,884,945 | CCC1=C(C(=O)OC)[C@H](c2ccc(C)o2)n2ncnc2N1 |
153,813,850 | Cc1ccc(CC(COC(=O)C(C)(C)C)CC2CC2(C(N)=O)c2ccc(NS(C)(=O)=O)cc2)cc1C |
155,702,822 | CC.Cc1cc(C(N)=O)cc2[nH]ncc12 |
20,862,317 | O=C(Nc1cccc(C(F)(F)F)c1)C1CCC(CNS(=O)(=O)c2cccc3nsnc23)CC1 |
67,746,059 | CC[C@H](C)[C@](N)(C#N)C(=O)N1CCCC1 |
95,712,217 | CCNC(=O)C[C@H]1C(=O)NCCN1Cc1cccc(F)c1F |
141,129,587 | OCCCCc1c(O)[nH]c2ccccc12 |
42,643,350 | CCOC(=O)C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 |
54,203,264 | O=C(CCl)Oc1cccc(Sc2cccc(OC(=O)CCl)c2Br)c1Br |
141,008,624 | C=CC(=O)c1c(C)csc1Sc1scc(C)c1C(=O)C=C |
141,428,885 | Cc1c(N2C3CCC2CC(OCc2c(-c4ccccc4C4CC4)c[nH]c2C2CC2)C3)ccc2oc(C(=O)O)cc12 |
129,573,231 | CC(C)c1ccc(C[C@]2(C)Cc3cc(C(=O)N(CCC(=O)O)Cc4ccccc4)ccc3O2)cc1 |
159,530,064 | C/C=C(\C)N1CCC(NCc2nc(NC)c3ncn([C@@H]4O[C@H](COC)[C@@H](O)[C@H]4O)c3n2)CC1.CNc1nc(CNC2CCC(NCc3ccccc3)CC2)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O.CNc1nc(CNC2CCC(NSC)CC2)nc2c1ncn2[C@@H]1O[C@H](COC)[C@@H](O)[C@H]1O |
160,245,721 | C=C(C)[C@@H](CCC(C)(C)O)Cc1c(O)cc(O)c2c1O[C@H](c1ccccc1O)CC2=O |
648,763 | Cn1c(CNc2ccc(Cl)cc2)nnc1SCc1ccccc1 |
100,725,500 | CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(Cl)cc1Cl)C(=O)Cc1cccc(Cl)c1 |
155,462,181 | CNC(=O)C1(C)CNc2ccccc21 |
71,056,842 | CN(C(=O)c1ccc(Cc2ccc(Cl)cc2Cl)cc1)C1C2CC3CC1CC(O)(C3)C2 |
169,089,619 | COC(=O)CCC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](OC(C)=O)CC[C@]4(C)C3=CC[C@]12C |
157,371,563 | O=c1ccc(Cl)cn1Cc1ccc(Cn2cc3c(Cl)ncnc3n2)cc1.O=c1ccc(Cl)cn1Cc1ccc(Cn2ncc3c(Cl)ncnc32)cc1 |
141,452,554 | CCCOC(CCC)CCOC(=O)OCCC(CCC)OCCC |
118,414,007 | CCN(CC)CCn1cc(-c2ccc(F)cc2)c2ccc(-c3cccc(C(N)=O)n3)cc21 |
58,032,567 | [C-]#[N+]C1=C(C)N(c2cccc(C(F)(F)F)c2)c2nc(N3C(=O)c4ccccc4C3=O)nn2C1c1ccc(C#N)cc1 |
28,546,084 | COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(F)c(F)c2)cc1OC |
161,201,495 | [C-]#[N+]C(=CC(C)(C)C)C(=O)N1CCC[C@@H]1Cn1nc(-c2ccc(Oc3cccc(F)c3)cc2F)c2c(N)ncnc21 |
160,208,861 | CN(C)C(=O)Nc1snc(OCCCc2ccccc2)c1C(N)=O.CN(C)C(=O)Nc1snc(OCc2cccc3ccccc23)c1C(=O)O |
41,008,948 | CCn1c(COc2ccc(C)cc2C)nnc1S[C@H](C)C(=O)Nc1nnc(C)s1 |
162,755,087 | CN(C)CCOc1ccc2c(c1)c1cc3cccnc3cc1n2C |
141,998,842 | CCCC(/C=C/c1ccc(C=O)cc1)CCC |
138,526,648 | C[C@@]1(CO)CC[C@H](n2cnc3c(=O)[nH]c(N)nc32)O1 |
70,027,455 | C=CCC1Oc2cccc(OC)c2-c2ccc(NC(=O)N(C)C)cc21 |
129,618,514 | O=C(NCc1nc(-c2ccccn2)no1)[C@@H](c1cccnc1)N1CCOCC1 |
94,824,276 | C[C@@H]1CCCN(C(=O)Cn2cnnc2[S@+](C)[O-])C1 |
130,297,029 | C[C@H](N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc12)C(=O)O |
156,832,299 | COc1cccc(-c2ccn(-c3cc(N4CCOCC4)nc([C@H](CO)OC)n3)n2)c1 |
23,648,752 | CC(=O)NC(C)c1cc(-c2cnc(Oc3ccc(OC4CCCC4)cc3Cl)s2)no1 |
145,702,866 | CCc1ccc(OC)c(O)c1C1(CC)C/C(=N\C)C1(O)CCC=O |
149,356,754 | C=CC(=O)Nc1cc(-c2nn(C3CCN(CC(C)(C)C)CC3)c3ncnc(N)c23)ccc1Oc1ccccc1 |
18,004,803 | COCc1cc(CN(C(=O)C2CC2)C(C(=O)N(C)C)C(C)C)ccc1-c1ccccc1S(=O)(=O)Nc1onc(C)c1C |
142,846,211 | CC(F)(F)c1ccc(N(Cc2ccc(C(=O)NCCC(=O)O)cc2)c2nc(-c3ccc4ccccc4c3)cs2)cc1 |
2,631,633 | C[C@H](OC(=O)c1cc(S(=O)(=O)N(C)Cc2ccccc2)ccc1Cl)C(=O)Nc1ccccc1 |
87,260,410 | Cc1ccc(S(=O)(=O)/N=C(\N)Nc2sc(-c3ccccc3)cc2C(=O)N[C@H]2CCCNC2)cc1 |
19,769,838 | COc1ccc2c(c1)c1c(n2C)CCC(Cc2nc[nH]c2C)C1=O |
126,164,563 | CCOC(=O)c1cc(NC(=O)CN2C(=O)S/C(=C/c3ccc(Oc4nc(Cl)ncc4F)c(OCC)c3)C2=O)ccc1Cl |
170,529,892 | N#Cc1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(Cl)ccc1B3c1ccc(Cl)cc1N2c1c(-c2ccccc2)cccc1-c1ccccc1 |
89,008,670 | CC(C)(C)CC(C)(C)COCCN |
68,343,353 | IC1(I)C=CCC=C1 |
155,711,399 | CN1CCCC([N+](O)(S)Nc2ccc(F)c(Br)c2F)C1 |
125,559,391 | CSc1ccc(/C=C(/C#N)c2ccc3ccccc3c2)cc1 |
162,169,052 | CCO.CO.CO.CO.CO |
70,973,137 | COc1ccc(/C=C2/OCN(C(C)=O)C2=O)cc1 |
2,031,363 | COc1cccc(NC(=O)/C(C#N)=C\c2ccc3c(c2)C[C@@H](C)O3)c1 |
166,469,690 | FC(F)(F)c1cnc(C2CNC2)nc1.O=C1CCC(N2Cc3cc(OC4CCCCC4)ccc3C2=O)C(=O)N1 |
139,665,628 | CCC(C)(C)CC[C@@H](O)[C@@H](O)[C@@H](O)C=S |
123,379,924 | COc1cc(O)c(C=O)cc1B1OC(C)(C)C(C)(C)O1 |
167,284,912 | C#Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)N2CCC(N3CCC(c4cnc(N5CCc6[nH]c7nnc(-c8ccccc8O)cc7c6[C@@H]5CO)nc4)CC3)CC2)C(C)(C)C)cc1 |
71,161,413 | CC(=O)C(=O)NC(Cc1cnc[nH]1)C(=O)O |
58,269,210 | CC(c1oc2ccccc2c(=O)c1-c1cccc(F)c1)n1nc(-c2ccc3c(c2)OCCCO3)c2c(N)ncnc21 |
13,907,412 | CCCCOc1ccc(-c2ncc(C(=O)Oc3ccc(F)c(Cl)c3)cn2)cc1 |
118,281,801 | CCN/C(C(N)=O)=C(\NC)NCCCN |
167,371,663 | Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1oc4cc5c(cc4c1B3c1cc3c(cc1N2c1cc2c(cc1-c1ccc(C(C)(C)C)cc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C |
144,287,888 | CC1(C=O)C(=O)Nc2nc(-c3nn(CCC(F)(F)F)c4ncccc34)nc(N)c21.CNC1CC1 |
100,688,147 | Cc1ccc(C(=O)N[C@H]2CC3(CCCCC3)Oc3ccccc32)cc1C |
58,012,241 | CC(C)(NC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCF)c1=O)c1cccc(C(F)(F)F)c1 |
117,772,437 | Cn1cc(-c2cc(S(C)(=O)=O)ccc2NC2CCC(NCc3ccc4ccccc4c3)CC2)c2cc[nH]c2c1=O |
70,641,464 | C=C(C)OC(=O)N[C@@H]1CCN(C2CCN(C)CC2)C1 |
156,293,708 | CC(C)c1ccc(Cc2ccc(-c3ccc(CC(C)(C)Cc4ccccc4OCC4CO4)cc3)cc2)c(OCC2CO2)c1 |
44,133,013 | CSc1cc(Oc2ccnc3[nH]c(=O)c(C)nc23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1-c1ccc(C)cc1 |
145,340,514 | C=C/C=C\C(=C)C(=C)/C=c1\c(=C)c(CC)c(/C=C\C)c2ccccc12 |
143,507,950 | C=C(/C=C\C(=CC)C(F)(F)F)/C(OC)=C(/N=N/c1cccc2c1C(=O)N(C(CC)CC)C2=O)C(C)=O.CC.CC.CCCCC |
118,629,044 | COCC1O[C@@H](OCc2cccc(CO[C@@H]3OC(CCO)[C@H](O[C@@H]4OC(CCO)[C@H](O[C@@H]5OC(CCO)[C@@H](OC)[C@@H](OC)C5OC)[C@@H](OC)C4OC)[C@@H](OC)C3OC)c2)C(OC)C(OC)[C@@H]1OC |
88,405,945 | NC(N)=NC(CS)CCC(N=O)C(=O)N1CC(O)C[C@H]1C(=O)O |
163,373,196 | CC(C)C[C@@H](C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12)N(C)C(=O)c1nc2c(F)c(F)c(F)cc2[nH]1 |
67,919,290 | CCCCCCCCCCCCCCCCCCN(C(=O)OCCCCCCCCCCCC)[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1N |
57,651,450 | Fc1ccc(Nc2nc(NCc3ccc(Cl)nc3)nc(N/N=C/c3ccc(C(F)(F)F)cc3)n2)cc1C(F)(F)F |
168,945,265 | CCc1cnn(C2CC(C)(C)N(C)C(C)(C)C2)c1 |
85,915,817 | CCCNC(=O)C(Br)Br |
157,803,521 | CN(C)C(=O)OP |
15,998,926 | CS(C)(=O)=NP(=NC(=O)c1ccc([N+](=O)[O-])cc1)(c1ccccc1)c1ccccc1 |
15,103,326 | NCc1ccccc1OCC(=O)O |
154,668,933 | CS(=O)(=O)n1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4cccc(CN)c4)c3)cs2)c1 |
139,522,078 | O=C(Nc1ccc(Cc2cccc(F)c2)cn1)c1cc2ncnc(Cl)c2s1 |
71,187,474 | CCc1cc(-c2cc(C3CCNC3)n3ncnc(N)c23)cc(F)c1CO |
158,904,802 | O=C(Cc1cc2cc(-c3cncc(NCC4(F)CCC4)n3)ccc2nn1)c1ccc(F)cc1 |
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