CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
166,958,006 | C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)CC(=O)N(C)[C@H](CC(C)C)C(=O)N[C@H](C(C)C)C(=O)N(C)C(CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)N1C |
54,407,967 | CCCC[C@H](NC(=O)C1(NC(=O)N2CCOCC2)CCCCC1)C(=O)C(=O)N[C@@H]1CCCC1=O |
155,637,478 | Cc1cc(OCc2ccccc2)cc(C)c1CB1OC(C)(C)C(C)(C)O1 |
155,772,546 | CN1C(C)(C)CC(Nc2ncc(-c3cc(OC(=O)C(F)(F)F)c(-c4ccn(C)n4)c(O)c3O)nn2)CC1(C)C |
146,610,967 | NS(=O)(=NC(=O)Nc1c2c(cc3c1CCC3=O)CCC2)c1cnn2c1OCC2 |
76,613,786 | CC(=O)N(c1ccc(Cl)cc1)C1CC(C)Nc2ccccc21 |
136,394,372 | O=C(O)c1cccc(-c2cccc(/N=N/c3c(O)[nH]c4cc(-c5ccccn5)ccc34)c2O)c1 |
69,359,704 | CC(C)Nc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CNC(C)(C)c2cccc(C(F)(F)F)c2)cc(N2CCCCS2(O)O)c1 |
136,882,197 | CCOc1ccc(C(C)=O)cc1COC(=O)[C@@H](C)/N=C1\NS(=O)(=O)c2ccccc21 |
118,625,278 | Cc1c([C@H]2CN3CCN(C[C@@H](O)c4ccc5c(c4C)COC5=O)C[C@@H]3CO2)ccc(F)c1C#N |
51,036,727 | Cc1cc(NC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)O)ccc1Cl |
89,998,818 | C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C1CCC(COc2ccc(S(C)(=O)=O)cc2F)CC1 |
171,067,180 | CC(C)(C)OC(=O)NCCCCOCCNc1cc(-c2ccoc2)cc2c1cnn2C1CCCCO1 |
52,510,005 | COc1ccc(C(=O)[C@H](C)Sc2nnc(C3CC3)n2C2CC2)cc1OC |
21,545,673 | CC(C(=O)O)c1ccc2c(-c3ccccc3)noc2c1 |
141,673,799 | CCC(=O)N[C@H]1C[C@@H](COCCS(=O)(=O)O)N(CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(COC(=O)N(CCOC34CC5(C)CC(C)(CC(Cn6ncc(-c7ccc(N8CCc9cccc(C(=O)Nc%10nc%11ccccc%11s%10)c9C8)nc7C(=O)O)c6C)(C5)C3)C4)CCC(N)=O)c(CC[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2)C(C)C)C1=O |
170,381,810 | Cn1ccc(Nc2nccc(-c3cccc(-c4cc([C@]5(O)CCNC5=O)on4)n3)n2)n1 |
28,374,953 | COc1ccccc1C(=O)Nc1ccnn1C1CCN(Cc2ccc(CO)o2)CC1 |
16,324,155 | COc1ccc(F)cc1CN1CCN(CC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(C)c2=O)CC1 |
126,760,951 | CC(C)(C)c1ccc(CC(C)(C)c2n[nH]c(=O)c3ccccc23)cc1[N+](=O)[O-] |
59,536,769 | COC(=O)Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O |
20,645,519 | CCPCP(C)C |
22,172,646 | COc1cc2ncnc(Nc3ccc(O)cc3O)c2cc1OC |
124,180,680 | CN(C(=O)COc1ccc2c(c1)SCC2)C(CN1CC[C@H](O)C1)c1ccccc1 |
164,708,998 | [N-]=[N+]=Nc1ccc2c(c1)Cc1c(c3c4cc(N=[N+]=[N-])ccc4[nH]c3c3c1[nH]c1ccc(N=[N+]=[N-])cc13)N2 |
126,155,686 | COc1ccc(CN2C(=O)[C@H](Cc3ccc(OCc4cccc(F)c4)cc3)SC2=S)cc1 |
140,542,378 | CC(=O)N(NCc1cccc(F)c1Cl)[C@@H](CCN)COC(=O)Nc1cc2cc(F)ccc2cn1 |
156,802,979 | CC1(C(F)(F)F)CN(C=O)c2cnc3cc(F)nn3c21.CNc1ccnc(C(F)F)c1 |
57,480,346 | Cc1cc(C)cc(Nc2nc(NCC(N)CC(C)C)ncc2C(N)=O)c1 |
164,706,354 | c1ccc(-c2ccccc2-c2c3ccccc3c(-c3ccccc3-c3ccc4cc5ccccc5cc4c3)c3ccccc23)cc1 |
72,703,751 | NS(=O)(=O)NCCC(O)c1csc2ccccc12 |
160,243,444 | CSc1nc(C)c(I)c(N[C@@H]2C[C@H](C(C)=O)[C@H]3OC(C)(C)O[C@H]32)n1.CSc1nc(C)c(I)c(N[C@@H]2C[C@H](C(N)=S)[C@H]3OC(C)(C)O[C@H]32)n1.CSc1nc(C)c(I)c(N[C@@H]2C[C@H](CO)[C@H]3OC(C)(C)O[C@H]32)n1.CSc1nc(C)c(I)c(N[C@@H]2C[C@H](c3nccs3)[C@H]3OC(C)(C)O[C@H]32)n1 |
168,999,413 | C/C=C\c1cc2c(nc1C(C)CC)OCCCN2c1cc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)CC3)C(COCCCO)C2)ccc1C(=O)O.CC.CCC |
51,529,534 | CCOC(=O)COc1c(OCC)cc(/C=N\Nc2ccc(F)cc2)c(Br)c1Br |
69,430,004 | CC(C)(C)c1ccc(CNC(=O)c2ccccc2-c2ccccc2C(=O)N(CCC(=O)O)CCc2cccnc2)cc1 |
43,702,473 | Nc1ccc(C(=O)N2C(=O)c3cccc(N)c3C2=O)cc1 |
90,134,119 | NCCCNCCCCNCCCN.O=[Nb](=O)O |
144,801,537 | CC.O=c1c2ccc(O)cc2sc2cc(Oc3ccc4cc5ccccc5cc4c3)ccc12 |
87,101,901 | N[N+]12C=CN=CC1=C(C1CC(O)C1)N=C2c1ccc2ccc(-c3ccccn3)nc2c1 |
66,592,892 | C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=C(C)C(=O)Oc1ccc(O)cc1 |
67,926,069 | NC([B]CCC[B]C(N)=C(c1ccccc1)c1ccccc1)=C(c1ccccc1)c1ccccc1 |
142,155,652 | CC.CN(CC(CCl)c1ccc(O)c2ncccc12)C(=O)OC(C)(C)C |
40,431,155 | COC(=O)C1=C(C)N=c2s/c(=C3\C(=O)N(C)c4ccccc43)c(=O)n2[C@@H]1c1ccc(C(=O)OC)cc1 |
91,834,709 | O=C(O)c1[nH]ncc1CN(CCO)C1CCCCC1 |
168,299,750 | CC(C)(C)CN(Cc1ccc2ccccc2c1)c1nccc(C#N)n1 |
58,714,509 | CCC(O)c1noc([C@@H]2CC(=NOC)CN2C(=O)c2ccc(-c3ccccc3)cc2)n1 |
153,574,082 | CCC[C@H](c1nc2cc(N3CCC(c4cccc(O)c4)(N(C)C)CC3)ccc2c(=O)n1CC)N1CCN[C@@H](C)C1 |
118,485,812 | C=C(CCCCCCC)C(=O)N(CCNC(=O)COC(=O)N(C)C)CCNC(=O)C(O)C(C)C(O[C@@H]1OC(CO)[C@H](O)[C@H](O)C1O)C(O)CO |
40,201,498 | COCc1c(C(=O)N2c3ccccc3C[C@H]2C)oc2ccccc12 |
44,331,427 | CCCC[C@H](N)C(=O)NCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ncc[nH]2)NC(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)O)N(C(=O)CNC)C1=O |
32,008,421 | CC(C)SCC(=O)Nc1ccc(CC#N)cc1 |
125,140,564 | Cc1nc2c(s1)[C@@H](N(C)C(=O)Nc1cn(C)nc1C(C)C)CCC2 |
121,241,119 | C#CCOc1c(I)cc(CNc2ccc(OCC)cc2)cc1OCC |
146,203,905 | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C[C@@H](C)NC(=O)CNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C)C(C)C |
124,811,506 | Cc1nc2nc(C(=O)N[C@H](C)[C@@H]3C[C@H]4CC[C@H]3C4)cc(C(C)(C)C)n2n1 |
28,308,077 | Cc1cc(C)cc(NC[C@@H](C)Oc2ccccc2)c1 |
53,030,421 | COc1ccc(C(=O)Nc2cc(C)ccc2OCc2cc(=O)n3c4c(sc3n2)CCCC4)cc1 |
126,744,080 | Cc1cc(C)c(S(=O)(=O)N(C)CC(=O)N(Cc2ccco2)c2ccc(C(=O)OCc3ccccc3)c(OCc3ccccc3)c2)c(C)c1 |
41,197,753 | O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N[C@H]1CCCc2ccccc21 |
159,707,511 | CN1C(=O)C(N)COc2ccccc21.CN1C(=O)[C@@H](NC(=O)c2n[nH]c(Cc3cccc(C#N)c3)n2)COc2cccnc21.N#Cc1cccc(Cc2nc(C(=O)O)n[nH]2)c1 |
935,291 | CC(=O)c1nc(N2C(=O)C[C@@H](Cc3ccc(C)cc3)C2=O)sc1C |
142,916,950 | C=C(/C=C(\C=C/C)c1cc2c([nH]1)CCCC2=O)C1=Cc2cc(O)ccc2OC1 |
140,972,244 | COc1cc(C(C)=O)ccc1OCCC(C)Cl |
68,431,158 | N#Cc1c(NC(=O)C2CC2c2ccccc2)sc2c1CCN(C(=O)NCCc1cccnc1)C2 |
141,144,563 | Nc1nccc2ccc(-n3nc(C(F)(F)F)c4cccc(F)c43)cc12 |
163,259,068 | O=C1CCC(N2C(=O)c3ccc(N4CCN(CC5CC5)CC4)c4cccc2c34)C(=O)N1 |
145,750,482 | c1ccc2c(c1)cc(-c1ccc3cc(-c4ccc5nc(-c6ccc7ccc8ccccc8c7n6)ccc5c4)ccc3n1)c1ccccc12 |
121,306,722 | NC(=O)Nc1ccc(-n2c3c(c4ccccc4c2=O)CNC3)cc1 |
99,817,623 | N#Cc1ccc(F)c(CNC(=O)c2ccn(-c3cccc(Br)c3)n2)c1 |
129,561,599 | CNC(=O)[C@]1(COC)CCCN1C(=O)Nc1c(C)cccc1C |
69,692,836 | CC(c1ccnc(C(=O)O)c1)C1NC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O |
68,165,928 | N#Cc1ccc(-c2ccc3c(c2)OC2(CCN(C4CCC4)CC2)O3)cc1 |
24,783,856 | COc1ccc2cc(C3CCCC3)c(=O)n(CC(=O)N(CC(C)(C)C)C3CCCC3)c2c1 |
146,481,268 | CC/C(N)=N\C1CC(N(CC)CC)C1 |
142,899,837 | CCN(CC)CCNC(=O)c1cc(F)c(NC(=O)Nc2ccccc2)cc1OC |
50,805,084 | O=C(Nc1ccc(Br)cc1F)N1CCN(c2nc3ccccc3n3cccc23)CC1 |
93,946,900 | CN(C)[C@H](CNC(=O)N1CCC1)c1cccs1 |
171,062,273 | C[C@@H](O)Cc1ccnc(Cl)n1 |
132,136,162 | c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc(-c5ccc6sc7ccccc7c6c5)c5sc6c(-c7ccccc7)cccc6c5c4)cc3)cc2)cc1 |
158,686,696 | CC.c1ccc(-c2c3ccccc3c(-c3ccc4cc(-c5c6ccccc6c(-c6cccc(-c7ccc8ccccc8c7)c6)c6ccccc56)ccc4c3)c3ccccc23)cc1 |
122,597,155 | COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(=O)c1ccc(N)c(S(C)(=O)=O)c1)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 |
68,828,587 | Cc1ccccc1S(=O)(O)(O)c1ccccc1 |
4,248,009 | CCC(=O)Nc1sc2c(c1C(=O)Nc1ccccc1)CCCCC2 |
87,088,984 | CCOC(=O)c1sc(Nc2nc(NCc3ccc(-c4nn[nH]n4)cc3)cc(N3CCOCC3)n2)nc1C |
68,702,154 | COc1ccc2c(c1Cl)S(=O)(=O)NNC2 |
21,540,201 | Cc1cc(CN(N)Cc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O |
159,483,749 | C=CCOP(=O)(OCCN)OC[C@H](NC(=O)CCCCCCCCCCCCC)C(=O)NCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC.C=CCOP(=O)(OCCNC(=O)OC(C)(C)C)OC[C@H](NC(=O)CCCCCCCCCCCCC)C(=O)NCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC |
160,504,353 | C.C.C.C=CC1C(=C(C)C)C(C=C)C2C(=O)N(CCN)C(=O)C12.C=CC1C(=C(CCC)CCC)C(C=C)C2C(=O)N(CCN)C(=O)C12.C=CC1C(=CC(C)C)C(C=C)C2C(=O)N(CCN)C(=O)C12 |
155,469,100 | C1=CC2Nc3c(-c4ccccc4)cc(-c4c(-c5ccccc5)cc(-c5ccccc5)cc4-c4ccccc4)cc3N2C=C1c1cccc(-c2cccnc2)c1 |
131,829,968 | CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCCCCCCCCC(C)C |
163,536,885 | c1ccc(-n2c3ccccc3c3ccc(-c4nc(-c5c6ccccc6cc6ccccc56)nc(-n5c6cccc7c6c6c8c(ccc9oc%10cccc-7c%10c98)ccc65)n4)cc32)cc1 |
16,022,758 | COc1cc(Cl)c(C)cc1NC(=O)c1ccc(CN2C(=O)CCn3nc(C)cc32)cc1 |
17,400,911 | COc1cc(C(=O)N(C)Cc2ccc(N3CCOCC3)cc2)ccc1C |
66,985,785 | O=[N+]([O-])c1ccnc(Cc2cccc(Cl)c2)n1 |
66,907,838 | Cc1c(N(Cc2ccc(F)c(F)c2)S(=O)(=O)c2cccc(O)c2)sc2ccccc12 |
17,720,511 | Cc1cc(C)cc(NC(=O)c2cc(-c3cccnc3)nc3ccccc23)c1 |
138,721,111 | COc1cccc2c1nc(N)n1cc(CN/C=C(\N)COC(C)=O)nc21 |
118,321,907 | O=S(=O)(O)C(O)(CCCO)S(=O)(=O)O |
138,495,130 | C/N=N/NCc1ccc(C(=O)C(C)(C)C)cc1 |
2,901,384 | Cc1ccc(C(=O)COC(=O)C(CC(C)C)N2C(=O)c3ccccc3C2=O)cc1 |
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