CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
100,550,384 | COc1ccc(N(CC(=O)N(Cc2cccc(Cl)c2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c(OC)c1 |
129,258,416 | ONCCCCNc1cc(F)c(SNc2nccs2)cc1Cl |
118,031,262 | C=C(c1c(OC)nc2ccc(C(O)(c3ccc(C)nc3C)c3cnnn3C)cc2c1Cl)N(C)C |
146,584,011 | COC[C@@H]1NC(=O)[C@H](C)N(Cc2c(F)cc(Cl)cc2Oc2ccc(-c3cnc(CN(C)C)n3C)nc2)C(=O)C[C@@H](CC(F)(F)F)C(=O)N2CCC[C@@](Cc3ccc(Cl)cc3)(C2)N(C)C1=O |
69,521,050 | CC(C)(C)[Si]OC(C)(C)[C@H]1CCCN1c1ccc([N+](=O)[O-])c(C(F)(F)F)c1 |
26,442,700 | C/C(=N\NC(=O)[C@H]1CC1(c1cccc(C)c1)c1cccc(C)c1)c1cccc2ccccc12 |
163,278,685 | CCN1C(=O)NC(CC2CCOC2)CCCCCOc2nc(cn3ccnc23)-c2cc(ncc2OC)[C@H]1C |
25,116,796 | Cc1cc(N2CC[C@@H](c3ccccc3)C2)c2cc(NCc3ccccc3)ccc2n1 |
117,245,750 | O=C(O)C(CO)C1CCC1 |
123,863,004 | COC(=O)c1c(NO)cccc1NO |
136,737,541 | O=C1C[C@H](CCc2ccccc2)c2cnn(Cc3ccncc3)c2N1 |
63,611,403 | O=c1cc(O)nc(C2CCCC2)[nH]1 |
88,936,623 | N#CCNC(=O)CC1=NNC(Cc2nc3ccc(F)cc3s2)O1 |
141,339,649 | Nc1cc(C(F)(F)F)c(Cl)nc1C1CCNCC1 |
158,269,151 | Cc1ccc(Oc2cc(C(=O)Nc3cnn(C)n3)cc3oc(C(=O)N(C)C)cc23)cc1.O=S=O |
157,236,555 | CCCCCCCCCCCCCCCCCCCCC.CCCCCCCCCCCCCCCCCCCCC.C[C@@H](Oc1cc(-c2cnn(C3CCN(C=O)CC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl.C[C@@H](Oc1cc(-c2cnn(C3CCN(C=O)CC3)c2)cnc1NC(=O)OC(C)(C)C)c1c(Cl)ccc(F)c1Cl |
67,026,524 | CN1CCN(CCN)CC1C(=O)O |
134,195,447 | CC(C)C1(F)CCCN(CC2CC2)C1 |
36,940,708 | CCCC[C@H](CC)CNC(=O)CCc1nc2cc(S(N)(=O)=O)ccc2n1CCC |
1,457,075 | COc1cc(-c2noc([C@H]3CCCN(S(=O)(=O)c4ccc(Cl)cc4)C3)n2)cc(OC)c1OC |
141,898,364 | O=CCN1C(=O)CN(CCCc2ccccc2)C(=O)C1Cc1ccc(Cl)c(Cl)c1.[H]/N=C(\N)N1CCCC(C[C@H](NC)C(=O)c2nccs2)C1 |
90,099,855 | CCCCCNC(=O)NCCCC/C=C\CCCCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C |
89,962,089 | COc1cccc(-c2cc(C(=O)N[C@H](Cc3ccc(-c4ccccc4)cc3)C[C@@H](O)C(=O)O)no2)c1 |
36,471,094 | Cc1nc2ccccc2nc1S[C@@H](C)C(=O)c1c[nH]c2ccccc12 |
156,056,434 | C/C=C(\C=C/C(C)=C(N)N)Nc1cc(C(C)C)ccn1 |
90,351,204 | CN1C(=O)[C@@H](N)COc2ccc(-c3n[nH]c(=O)o3)cc21 |
134,139,324 | O=S(=O)(Cc1ccccc1)Nc1ccc(-c2nc3cc(NS(=O)(=O)Cc4ccccc4)ccc3o2)cc1 |
124,848,562 | Cc1cc(C)n(C[C@@H](C)NC(=O)Cc2c(C)nn(-c3ccccc3)c2C)n1 |
89,718,604 | CCc1nc(C)cn2cc(-c3cc4ccc(N5C[C@@H](C)N(C)[C@@H](C)C5)cc4c(=O)o3)nc12 |
67,680,710 | CCCCCCCCCCCCC(NCc1ccccc1)C(C1CCN(C)CC1)C1CCN(C)CC1 |
134,518,645 | CC[C@@H](c1cn(-c2ccccc2F)nn1)n1cc(-c2ccc(OC(F)F)nc2)c2c(N)ncnc21 |
68,262,329 | CCCn1cc(N)c(N)n1 |
157,804,204 | CCC(=O)N1CCC2(CCN(Cc3ccccc3OCc3ccc(C(=O)OC)cc3)C2)C1 |
71,679,904 | COCCN(CCOC)c1cc(NCc2ccc(Cl)cc2Cl)nc(N2CCN(C(=O)C(C)C)CC2)n1 |
126,403,411 | COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(OC)c(OCc4ccc(C(=O)O)cc4)cc3Br)C2=O)o1 |
161,671,812 | CO/N=C(/COc1ccc(COc2ccc(C(C#N)CC(=O)O)cc2)cc1)c1ccc(OC)cc1.CO/N=C(/COc1ccc(COc2ccc(C(C#N)CC(=O)O)cc2)cc1)c1cccc(C)c1.CO/N=C(/COc1ccc(COc2ccc(C(C#N)CC(=O)O)cc2)cc1OC)c1ccccc1.CO/N=C(/COc1ccc(COc2ccc(C(CC(=O)O)c3ccon3)cc2)cc1)c1cccc(C)c1.CO/N=C(/COc1ccc(COc2ccc(C(CC(=O)O)c3ccon3)cc2)cc1)c1ccccc1.CO/N=C(/COc1ccc(COc2ccc(C... |
144,471,653 | CC.CC/C=C\N=C(C)C.CC1CCC(C)CC1 |
15,749,629 | CCCNc1ccccc1C |
68,682,587 | C[C@H]1CN=C(c2cc(Oc3cccc(CCC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)c3)ccn2)N1 |
7,171,911 | Cc1c(N)ccc(Br)c1Cl |
68,796,008 | O=C1C=C(C(Cl)Cl)c2cccc3cccc1c23 |
137,416,040 | CC(C)c1cccc2c1sc1c(N(I)c3ccccc3OC(F)(F)F)cccc12 |
44,403,105 | COc1ccc(NC(=O)N2CCN(c3ccc(SC)cc3)CC2)cc1N1CCN(C)CC1 |
117,993,571 | N#CC1(NC(=O)[C@@H]2C[C@H]3C[C@H]3C[C@H]2c2oc(-c3ccc(F)cn3)nc2-c2ccc(N3CCS(=O)(=O)CC3)cc2)CC1 |
74,767,413 | [H]/N=C(\N)n1[nH]c(-c2ccc([N+](=O)[O-])cc2)cc1=O |
161,125,515 | Cc1cccn2c(C(C)(C)CC(=O)C3[C@H]4CNC[C@@H]34)cnc12 |
144,706,819 | C=C1O/C=C(\C)C(=O)NCC2CCCC(CCCCNc3cc1ccn3)C2 |
97,207,605 | COCC(=O)N1CCC[C@@H](C(=O)N(C)Cc2ccc3nsnc3c2)C1 |
86,733,510 | CCCCN(CCCC)CC1=C2C[C@@H](OC(C)=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)COC(C)=O)CC[C@H]3[C@@H]2C1 |
134,146,694 | CC(=O)NC[C@]1(C)CCC[C@]2(C)c3cc([N+](=O)[O-])c(C(C)C)cc3C(=O)C[C@@H]12 |
169,835,268 | CC(F)c1nnc(-c2cnc(CN3C(=O)CC(C)c4ccncc43)s2)o1 |
159,205,692 | CC(C)c1ccc(C(C)C)c2c1nc(-c1ccc(-c3ccc(-c4nc5ccccc5nc4-c4ccc(-c5ccc(-c6nc7c(C(C)C)ccc(C(C)C)c7n6-c6ccccc6)cc5)cc4)cc3)cc1)n2-c1ccccc1.CCCCc1ccc(CCCC)c2c1nc(-c1ccc(-c3ccc(-c4nc5ccccc5nc4-c4ccc(-c5ccc(-c6nc7c(CC)ccc(CCCC)c7n6-c6ccccc6)cc5)cc4)cc3)cc1)n2-c1ccccc1 |
130,374,113 | COc1ccc(CC(=O)NCc2ccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)cc2)cc1C[C@H](C)NCCc1ccc(O)c2[nH]c(=O)ccc12 |
170,582,082 | CCO/N=C/c1ccc(Br)c(C)c1 |
58,506,002 | CNc1c(C=O)cnn(Cc2ccc(C)cc2)c1=O |
145,957,854 | CCN(CC)CCNC(=O)c1c(CO)[nH]c(/C=C2\C(=O)Nc3ccccc32)c1C |
71,395,944 | C=CC(C)=CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
166,877,647 | CC(C)OC(=O)[C@H](C)NP(=O)(Oc1ccccc1)OC1[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@@]3(CCS3)[C@@]12O |
141,949,009 | CC(Sc1nnc(NC(=O)c2ccc(Cl)c(Cl)c2)s1)c1cccc(N=[N+]=[N-])c1 |
18,611,011 | O=C1CC[C@@H](C(=O)Nc2ccc(C(=O)O)cc2)N1 |
71,121,763 | O=C(O)CCCCCCN1C(=O)CCC[C@@H]1/C=C/C(O)Sc1cccc(C(=O)O)c1 |
157,170,816 | C[C@H]1CCOC1.Cc1ccno1.Cc1cnco1.Cc1cnn(C)c1 |
21,618,728 | OCC(O)COc1ccc(S)cc1 |
28,368,115 | N#CCCCn1c2ccccc2c2ccccc21 |
167,397,011 | c1ccc(-c2cccc3c2sc2c(N(c4ccc(-c5ccc(-c6ccc7oc8ccccc8c7c6)cc5)cc4)c4ccc(-c5cc6ccccc6c6ccccc56)cc4)cccc23)cc1 |
57,984,031 | CCCC(C)(C)COC(=O)CC(C(=O)OCC(O)c1ccccc1)C(CC(=O)OC)C(=O)OCC(O)c1ccccc1 |
20,638,913 | CN(CCCCCC(=O)O)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 |
143,647,482 | C=C1C(CCOC(=O)c2ccccc2)CCC[C@@H]1O |
59,284,419 | CC(=O)/C(C)=N/OCCCCCCO/N=C/c1cccc(C=O)n1 |
137,467,851 | Nc1cc(Cl)c(-c2nc3c(c(N4CCOCC4)n2)CCCOCCN3)cn1 |
701,012 | Cc1cc(Cl)nc(Cl)c1N |
19,107,167 | CCCCCCCCOP(OCC)OC1CCCC1 |
23,222,724 | COc1c(F)cc(C2(C#N)CCC(=O)CC2)c(F)c1OCC1CC1 |
97,789,419 | CC[C@@](C)(CC(=O)O)NC(=O)c1ccc2cc[nH]c2c1 |
90,267,208 | c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cc5c(ccn5-c5ccccc5)cc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)n2)cc1 |
59,588,283 | CNc1nc(-c2ccc(CNC(=O)c3cccn4c(C(=O)N[C@H](CO)CC(C)C)cnc34)cn2)cs1 |
100,196,625 | CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl |
154,392,078 | Cc1csc(Nc2ccccc2N)c1C(=O)N1CCN(C)CC1 |
40,881,787 | CCC[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc(Cl)c(S(=O)(=O)N(C)C)c2)C1=O |
87,632,723 | CN(CC=O)C(=O)C(=O)O |
167,698,436 | CC(C)(C)SSCO[C@@H]1C[C@H]([B]C#CCOCSSC(C)(C)CNC(=O)c2ccc(C3=c4cc5c6c(c4Oc4c3cc3c7c4CCCN7CCC3)CCC[N+]=6CCC5)c(C(=O)O)c2)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.CCN1/C(=C\C=C\C=C\C2=[N+](CCCCCC(=O)NCC(C)(C)SSCOCC#C[B][C@H]3C[C@@H](OCSSC(C)(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c3ccc(C)cc3C2(C)C)C(C)(C)c2cc(C)ccc21 |
26,392,427 | Cc1nc(CCNC(=O)Cn2nnnc2CN(C)C(C)C)nc2c1CCC2 |
5,428,510 | Cc1ccc(C(=O)NNC(=S)NC[C@@H]2CCCO2)cc1[N+](=O)[O-] |
156,735,786 | CN(CCC(C)(C)OCOCCO)C(=O)OC(C)(C)C |
143,159,678 | C.COc1ccc2nccc(CCN3CC(O)C(CNCc4ccc(OCC(C)=O)c(C)n4)C3)c2n1 |
136,015,781 | C=c1c(=O)[nH]c2n1Cc1c(F)ccc(OCCCCCCC(=O)NN3CCOCC3)c1N=2 |
140,172,991 | CCC(COc1c2ccc(SC)cc2c(O)c2ccc(SC)cc12)OCC(CC)OCC1CO1 |
97,617,849 | COCCn1cc(Br)c(=O)c(C#N)c1 |
137,033,920 | CCNCc1cncc(-c2cc3c(-c4cc5c(-c6ccc(C(C)=O)s6)nccc5[nH]4)n[nH]c3cn2)c1 |
44,588,186 | COC(=O)[C@H]1[C@@H](c2ccc(Cl)c(C)c2)C[C@H]2CC[C@H]1N2C |
58,733,119 | C=CCOc1ccc2oc(C(=O)N[C@H](Cc3ccc(Cl)cc3)C(=O)N3CCC(Cn4cncn4)(C4CCCCC4)CC3)cc(=O)c2c1 |
24,190,134 | Cc1cc([N+](C)(C)C)cc(C)c1C#[N+][O-] |
69,546,130 | CS(=O)(=O)N[C@@H]1c2ccccc2C[C@@H]1NC(=O)c1cc2sc(Cl)c(Cl)c2[nH]1 |
117,938,066 | CCOC(=O)c1nn(-c2cccc(Br)c2)c2c1CN(C(=O)C(F)(F)F)CC2 |
66,804,545 | CCC(=O)O[C@H]1[C@@H](OC(=O)CC)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1[C@H](C)OP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc1cccc2ccccc12 |
69,411,994 | NC(=O)c1cccc(NC(=O)Nc2csc(-c3ccccc3)n2)n1 |
155,234,323 | NCc1cnc2[nH]c3ccccc3c2c1 |
136,046,666 | COc1c(C(=O)NCc2cnccn2)ccc2n[nH]c(/C=C/c3ccc(F)c(C(C)=O)c3)c12 |
11,776,663 | CC(C)(C)OC(=O)C1(C)Cc2ccccc2C1=O |
166,004,165 | CC(C)(C)c1cccc(-n2c3ccccc3c3ccc(Oc4cccc(-n5[c-][n+](-c6c(-c7cc8c9c(c7)Oc7cccc%10c7B9c7c(cccc7O8)O%10)cccc6-c6cc7c8c(c6)Oc6cccc9c6B8c6c(cccc6O7)O9)c6ccccc65)c4)cc32)c1.[Pt+4] |
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