CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
44,441,482 | CC(=O)NC[C@H]1CN(c2ccc3c(c2)CCCc2c-3n[nH]c2C(F)(F)F)C(=O)O1 |
12,065,176 | CC(=O)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1OC(C)=O |
134,342,058 | CN1CCN(C(=O)Cn2cc(Nc3nc4c(N5CC(CC#N)(N6CCOCC6)C5)cccn4n3)cn2)CC1 |
157,865,709 | Cc1cccc(C)c1Nc1cscc1CC(=O)O.O=C(O)Cc1csc(Cl)c1Nc1c(Cl)cccc1Cl |
29,196,293 | CCCCCNC(=O)CCCNc1ccc([N+](=O)[O-])cc1 |
57,549,841 | C[C@]12CC[C@H](N=[N+]=[N-])[C@@H]3C[C@@]31CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O |
118,691,508 | Nc1ccc(C2CCN(CCn3c(=O)[nH]c4ccccc4c3=O)CC2C(=O)O)cc1 |
69,498,159 | CC[Si]1CCCC1(C)ON |
16,045,482 | CCN1CCC(O)(C(CN(C)C)c2ccc(O)cc2)CC1 |
12,381,187 | Cn1c([N+](=O)[O-])cnc1SCCCCOc1ccc(C(=O)O)cc1 |
146,549,447 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5cc(-c6ccc(-c7ccnc8ccccc78)cc6)ccc5O4)c4ccccc4-c4ccccc43)n2)cc1 |
25,503,045 | COc1cc(C(=O)N(C)[C@@H](C)c2cccc([N+](=O)[O-])c2)cc(Cl)c1OCC(N)=O |
140,033,657 | CC(C)(C)N(/N=N/c1ccccc1)c1ccccc1 |
124,822,291 | Cc1cccc(C(=O)N2CCOC[C@@H](CCNS(C)(=O)=O)[C@@H]2C)c1 |
137,460,985 | NC(=O)OCC1OCCc2c(-c3cccnc3)cccc21 |
97,009,695 | Cn1ncc2c1CCC[C@H]2NC(=O)c1cc2c([nH]c1=O)CCC2 |
89,771,966 | O=C(c1ccc(-c2cc(Cl)c(CC3CCN(C4CCCCC4)C3=O)c(Cl)c2)cc1)N1CCN(O)CC1 |
130,263,869 | c1ccc(-c2nc(-c3ccc(-c4ccnc5ccccc45)cc3)cc(-c3cc(-c4ccc5ccc6cccc7ccc4c5c67)cc(-c4ccc5ccc6cccc7ccc4c5c67)c3)n2)cc1 |
68,412,400 | NC(=O)C1NC2CCCCC2N1 |
97,339,450 | COc1ccccc1N1CC[C@@H](CNC(=O)CN2CCC(C(F)(F)F)CC2)C1 |
160,404,244 | CCCCOc1ccccc1NC(=O)c1cc2ccccc2cc1O.CCCOC1(C(=O)Nc2ccccc2)Cc2ccccc2C=C1O |
42,261,398 | CCN(CC)CCOc1cc(/C=C(\C#N)C(=O)O)ccc1OC |
140,012,201 | NC(=O)c1cccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c1 |
1,016,451 | Cc1cccc(OCC(=O)NC(=S)Nc2cccc3ccccc23)c1 |
142,006,512 | CCC(C)CCCCCCCNC(=O)c1ccccc1C |
156,039,058 | CC(C)CN1CC(C(=O)NC(C)C)C1 |
25,973,507 | Cc1ccc([C@]2(C)NC(=O)N(CC(=O)Nc3ccc(C#N)cc3)C2=O)cc1 |
87,800,288 | O=C(NCC(F)(F)F)c1ccc(-n2cc(C(=O)NCc3ccccc3)nn2)c(OCCOCCF)c1 |
26,347,875 | CCN(CC)C(=O)[C@H]1CCCN(Cc2ccc3c(c2)CN(Cc2ccc(C(=O)OC)cc2)CCO3)C1 |
123,459,487 | CCC[SiH](CC)c1ccccc1 |
54,548,238 | CNC1C=C(N2CCCCC2C)N=C(C)N1C |
46,291,277 | COc1cc(NC(=O)C2CCCCC2)cc2sc(NS(=O)(=O)c3ccccc3)nc12 |
86,608,180 | C1=CC2CCC1C2.OC(F)(C(F)F)C(F)(F)F |
22,156,756 | CCN(CC)CC1CCCCN1CC(=O)N1c2cc(C)c(C)cc2C(=O)Nc2cccnc21 |
141,810,525 | CCCN(Cc1ccc(C)cc1)C(=O)N1C(=O)C(CC)(CC)[C@H]1Oc1ccc(C(C)=O)cc1 |
126,215,003 | CCOc1cc(/C=N/c2ccccc2)cc(Br)c1OCc1cccc(F)c1 |
9,964,259 | CN(C)c1ccc(N(C)C)c(O)c1 |
21,466,974 | CCOC(=O)C1CCOc2c(Cl)cc(Cl)cc21 |
54,008,645 | CCCCCCCCCC=CCOCCCC |
11,988,172 | CN1CCc2nc3sc(C(=O)Nc4ccccc4)c(N)c3cc2C1 |
168,950,463 | C=N/C(=C\SCNC)c1cccc(NS(=O)(=O)c2cccc3c(N(C)C)cccc23)c1.CCOP(=O)(NCC=O)OCC |
68,658,630 | CC(C)[C@@H](C)[C@@]1(C)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(COC[C@@]4(C)[C@@H](OC[C@](C)(N)C(C)C)[C@H](n4ncnc4-c4cc[n+]([O-])cc4)C5)C3=CC[C@@]2(C)[C@@H]1C(=O)O |
145,620,186 | CC.CN(c1cc2c(cn1)ncn2C)c1ccc(CN(C)S(C)(=O)=O)cc1F |
157,641,143 | Brc1ccc(Br)c(Oc2ccccc2Br)c1.Fc1cc(Br)ccc1Br.O=COO.Oc1ccccc1Br |
22,820,185 | C[C@H](N)C(=O)NCCP(O)O |
170,285,795 | C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cc(-c2cnccn2)c(F)cn1 |
13,850,061 | O=C1CC2(CCCC2)Oc2ccc(F)cc21 |
130,239,752 | CC1(C)C=CC(c2ccc(-c3sc4c(c3C=O)CC(C)(C)CC4)cc2)=CC1 |
132,100,720 | Cc1ccc(-c2nnc(NC(=O)CSc3nnc(-c4ccc(F)cc4)n3C)s2)cc1 |
126,514,545 | CC1CCCN1C(=O)c1cc(C(=O)NCc2c(Cl)cncc2Cl)c2n1CCOC2 |
100,904,112 | O=C(c1cccs1)[C@@H]1[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]2[C@H]2c3ccccc3C=CN12 |
20,402,875 | CCCN1CCCC12CCC(N(C)C(=O)c1cccc(C(=O)OCC)c1)C(N1CCCCC1)C2 |
1,182,002 | COc1ccc(OC)c(NC2=C(Cl)C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1 |
141,529,559 | O=C(/C=C/c1ccccc1)N1CCN(c2nc(-c3ccc4ccccc4c3)no2)CC1 |
122,671,249 | COc1ccc2c3c1O[C@H]1C(OC(=O)C(C)OC(=O)C(CCC(=O)O)NC(=O)CC4OC(C)(C)OC4=O)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314 |
53,603,781 | N#Cc1ccc(S(=O)(=O)Nc2ccnn2Cc2ccsc2)cc1 |
46,096,364 | CCOCCCn1c(SCc2ccc(F)c(F)c2F)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 |
66,963,952 | COc1ccc2c(c1)CN(C)CC=C2c1ccncc1 |
59,465,692 | C[C@@H]1CN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CCN1 |
145,221,189 | CCC.Cc1cc(NCc2ccc(C(F)(F)F)cc2)n2ncnc2n1 |
139,537,535 | COc1cc([N+](=O)[O-])ccc1CS(=O)(=O)O |
58,770,820 | COc1cc2ncnc(C3CCN(C(=O)Nc4ccc(C(C)O)cc4)CC3)c2cc1OC |
121,281,197 | O=C(NC(c1cccc(Cl)n1)C1(O)CCC(F)CC1)c1cc(C(F)(F)F)ncc1Cl |
147,219,955 | CCCCCCCCCCCCNCCCC[C@H]1CCC2[C@@H]3CC[C@@H]4CCCC[C@]4(C)C3CC[C@@]21C |
164,041,643 | O=C1NCCN1C(O)CCCC(O)N1CCNC1=O |
79,023,954 | O=C(N[C@H]1CCNC1)c1ccc(Cl)c(Cl)c1 |
141,414,702 | Cc1noc(C)c1-c1cnn(C)c1CCO |
169,246,982 | C.CC(C)C.CC(C)C1NC[C@@H]2CCCCOC12 |
161,239,687 | CC(C)c1c[nH]c2c(F)cccc12.CC(C)c1c[nH]c2ccc(F)cc12.CC(C)c1c[nH]c2cccc(Cl)c12.COc1ccc2[nH]cc(C(C)C)c2c1.COc1cccc2c(C(C)C)c[nH]c12.Cc1[nH]c2ccccc2c1C(C)C.Cc1ccc2[nH]cc(C(C)C)c2c1.Cc1cccc2c(C(C)C)c[nH]c12 |
100,370,285 | CCNC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(C)cc1 |
70,699,606 | O=[N+]([O-])c1ccc(B(O)O)cc1F |
22,743,484 | CCC(N)C(C)OCC(C)OCC(C)N |
162,527,550 | C=C(C#N)CNc1c(OC(F)F)ccc2ccc(-c3cccc(C(=O)NC4CCN(C)CC4)n3)cc12 |
169,149,007 | O=C(NCC(F)F)c1ccc(N2CCC(N3CCC(c4cc5ccc(F)cc5c(=O)[nH]4)C3)CC2)c(F)n1 |
70,002,511 | CCOc1cc(C2=NN(Cc3ccc(C(=O)O)cc3)C(=O)[C@@H]3CC=CC[C@H]23)ccc1OC |
68,628,973 | COc1ccc(-c2nc(C)c(C(=O)N3CCC(N4CCCCCC4)CC3)s2)c(OC)c1 |
124,695,822 | C[C@H]1CN(CC(=O)O)C[C@@H](c2ccc(F)cc2)O1 |
164,083,514 | O=CNc1ccccc1-c1ccccc1.[H]/N=C1/c2ccccc2C(=O)I1CCCC[N+](C)(C)CCCCCCCCCCCCN1CC[CH]CC1.[U+2] |
14,882,634 | CCCNC(=O)C(C)Cc1ccc2c(c1)c(Cc1ccc(C(=O)NS(=O)(=O)c3ccccc3C)cc1OC)cn2CC(=O)N(C)C |
165,008,850 | Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)c1c(oc4ccc(C(C)(C)C)cc14)B3c1c(cc(C(C)(C)C)c3cc(C(C)(C)C)oc13)N2c1ccc(C(C)(C)C)cc1.Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(oc4c1C(C)(C)CCC4(C)C)B3c1c(ccc3c4c(oc13)C(C)(C)CCC4(C)C)N2c1ccc2c(c1)C(C)(C)CCC2(C)C.Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4c1C(... |
141,593,765 | NC1=N[C@@H](CCNCc2cccs2)[C@@H](C(F)(F)F)C1 |
19,873,351 | CC(=O)/C(OC(=O)c1ccccc1)=C(/C)O.CC(=O)C(OC(=O)c1ccccc1)C(C)=O |
146,282,897 | C#C[C@@H](O)[C@@H](O[C@@H](CO)COC(Cc1ccccc1)(C(=O)O)C(=O)O)n1cnc2c(N3CCC[C@@H]3CO)nc(Cl)nc21 |
53,691,185 | COc1ccc(COC(=O)CN2C(=O)[C@H](NC(=O)c3ccccc3)[C@@H]2C(C)C(=O)O)cc1 |
71,630,237 | CC(C)(C)OC(=O)N1CCC(CNCc2ccnc(Cl)n2)CC1 |
97,742,702 | COc1ccc2c(c1)OCC(/C=C1/N=C(c3cc(OC)c(OC)c(OC)c3)OC1=O)=C2 |
71,191,785 | Cc1ccc(S(=O)(=O)N2C(C)C(C)N(S(=O)(=O)c3ccc(C)cc3)P2(O)=S)cc1 |
153,472,100 | c1ccc2cc(-c3c4ccccc4c(-c4ccc5sc6c(ccc7c8ccccc8c8ccccc8c76)c5c4)c4ccccc34)ccc2c1 |
28,589,207 | C/C(=N/NC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccccc1)c1ccc(C)cc1 |
96,105,732 | Cc1[nH]ncc1C(=O)N[C@H](C)c1nc(-c2cccc(F)c2)no1 |
44,542,715 | C=CC1(C=O)CCC(C)=CC1C |
129,232,663 | FC(F)(F)c1cc(N2CC3=C[C@@H](CC3)C2)ccn1 |
141,970,549 | C#C.NC(=O)c1ccc(N(I)C(=O)[C@H]2C[C@@H](O)CCO2)cc1 |
142,119,659 | C/C=N/C1=C(C)C=C(Cn2ccnc2C)c2cc(Cl)ccc2C1N1CCN(C(=O)Nc2ccccc2)CC1.CC |
70,862,231 | COCC(O)CNS(=O)(=O)c1ccc(NC(=O)c2cc(N(C)C3CCCCC3)ncn2)cc1 |
141,604,128 | C=C(C(=C)C(=O)OCC(CC)CCCC)C(=O)OCCCC |
60,153,862 | Cc1ccc2c(c1)sc1c(=O)[nH]c3ccc(C(=O)NCCCN(C)C)cc3c12 |
98,364,278 | O=C1/C(=C/c2ccc(F)cc2)C2=C(C(=O)N(c3ccccc3)[C@H]2c2ccc(Br)cc2)N1c1ccccc1 |
124,349,387 | Cc1ccc2[nH]c3c(c2c1)CCN[C@@H]3C |
141,799,754 | CC.CC1Sc2ccccc2S1 |
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