CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
153,756,462 | CNC1(C)N/C(=N/C2CCC(CNCc3cc(OC)c(OC)cc3OC)CC2)NC2=C1CCCC2 |
137,543,158 | COc1ccc(Br)cc1C1(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)CCC1 |
288,747 | COc1ccc(OC)c(C2N(C)CCCN2C)c1 |
145,681,388 | CC1NC(=O)[C@H](C(C)C)NC(=O)C(C)(C2CCOC2)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C1=O |
2,445,171 | CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCSc2ccccc2)c1C |
93,563,640 | Cc1ccc([C@@H](O)c2ccsc2)cc1C |
69,169,048 | CCCC(F)OC(=O)NCC1CN(c2ncnc3[nH]cc(C(=O)NC4CCCN(C(=O)O)C4)c23)CCO1 |
157,819,691 | COC(=O)C(OC/C=C\Cn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O)P(C)(C)=O.COC(=O)C(OCCCCn1cc(C)c(=O)[nH]c1=O)P(C)(C)=O |
124,073,622 | COc1ccc(CCC(=O)N2CCn3nnc(CCC(=O)N4CCCC4)c3C2)cc1 |
97,334,695 | C#C[C@H](C)OC(=O)c1cc(C(=O)OCC)cnc1C |
129,467,753 | O=C(O)[C@H]1CN(C(=O)c2cccc([C@H]3CCOC3)c2)c2ccccc21 |
163,861,562 | CC1C=C(C2CCCCC2)C=CC1c1cc(N)cc(-c2ccc(C3CCCCC3)cc2)c1 |
170,519,429 | CC(C)(C)OC(=O)N1C2CC=C(B(O)O)C1CC2 |
685,906 | Cc1cn(C(=O)c2ccc(Cl)cc2Cl)c(C)n1 |
141,476,079 | CCCCc1cc(CC)c(-c2ccc(OC)cc2)c2c1[nH]c1ccccc12 |
142,149,320 | CC(=O)N1CCN(C)CC1.COc1cc(C)c(Sc2cnc(Nc3cc(Cl)nc(C)n3)s2)cc1C=O |
97,381,811 | c1ccc(COC[C@@H]2CN(Cc3cccs3)Cc3nccn3C2)nc1 |
157,511,862 | CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.[Rf].c1cc[nH]c1.c1ccc2occc2c1.c1ccc2sccc2c1.c1ccccc1.c1ccncc1.c1ccoc1.c1ccsc1.c1cscn1 |
52,988,022 | Cc1cc(B2OC(C)(C)C(C)(C)O2)cnc1-c1cccc(C#N)c1 |
13,191,008 | COc1ccc(-c2cc(-c3ccccc3)nc(-c3cccs3)c2)cc1 |
88,466,669 | F/C(Cl)=C(/F)C(F)(F)C(F)F |
97,670,511 | CCc1ccc(C2=N[C@H](c3ccc(F)c(Br)c3)N[C@@H](c3cc(Cl)ccc3O)C2)cc1 |
19,799,836 | CCCCCCCCCCCCCCCC/C=C/N.CCCN |
87,387,768 | CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.CC(C)(C)c1ccc([S+](c2ccccc2)c2ccccc2)cc1.O=S(=O)([O-])CS(=O)(=O)[O-] |
20,807,778 | C/C=C/COc1cc(F)c2c(F)c([C@@H]3CC[C@@H]4CC(CCC)CCC4C3)ccc2c1 |
19,368,717 | CCCCCc1ccc(/C=N/N=C/c2ccc(OCC(F)(F)F)cc2)cc1 |
129,309,002 | CCCC(C)(C)C(=O)Oc1ccc(O)cc1 |
154,612,403 | CC1(C(N)=O)CCC(n2c(Nc3c(F)cc(C#N)cc3F)nc3cnc(N[C@@H]4CC[C@@H](O)C4)nc32)CC1 |
122,423,997 | CCOC1=CC(c2ccc(F)cc2)N(CCc2ncn[nH]2)c2ccccc21 |
19,047,845 | Cn1cccc1CCNC(=O)C(C)(Cc1c[nH]c2ccccc12)NC(=O)O |
99,794,656 | CN(C)CCN(C(=O)c1ccc2c(c1)nnn2C)c1cccc(Cl)c1Cl |
88,304,179 | C=[Ti].CC(C)C.Cl.Cl.[CH]1C=Cc2ccccc21.c1cc[nH]c1 |
148,388,378 | Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Nc2nc3n(n2)CCC[C@@H]3Oc2cc(F)cc(Cl)c2)cnn1 |
141,686,518 | c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2ccc(-n3cccc3)cc21 |
136,887,700 | COc1ccc2[nH]c(=O)c([C@H]3CC(=O)Nc4c3cnn4C(C)C)cc2c1 |
142,475,847 | CC(C)(C)OC(=O)NCCCSC(=O)c1ccccc1 |
1,931,587 | CC(C)Sc1nc2sc3c(c2c(=O)n1Cc1ccccc1)CCCC3 |
3,438,708 | CC1(C)Cc2c(C#N)c(SCc3ccc(Cl)c(Cl)c3)nc(N3CCOCC3)c2CS1 |
118,514,401 | CCC1Cc2cc(OCc3ccccc3)c(OC)cc2-c2cc(=O)c(C(=O)NC)cn21 |
161,731,663 | C=CCOC(=O)N1c2cc(OCc3cccc(COc4cc5c(cc4OC)C(=O)N4CCC(c6ccc(OC)cc6)=C[C@H]4C(OC)N5C(=O)OCC=C)n3)c(OC)cc2C(=O)N2CCC(c3ccc(OC)cc3)=C[C@H]2C1OC.COc1ccc(C2=C[C@H]3C=Nc4cc(OCc5cccc(COc6cc7c(cc6OC)C(=O)N6CCC(c8ccc(OC)cc8)=C[C@H]6C=N7)n5)c(OC)cc4C(=O)N3CC2)cc1 |
23,364,602 | COc1cccc(OC)c1-c1cc(C(=O)Cl)nn1-c1ccc(CNC(C)=O)c2ccccc12 |
100,587,336 | COCC(=O)Nc1cc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)ccc1OC |
160,573,669 | CC(N[C@H](C)c1cccc(Cl)c1)c1ccc(Cl)c(N)c1.Cc1cc(C(=O)Nc2cc(C(C)N[C@H](C)c3cccc(Cl)c3)ccc2Cl)no1.Cc1cc(C(=O)O)no1 |
53,656,439 | CCCN(C=O)N1CCOCC1 |
143,291,347 | CC.CCCCC/C(=C/NC)SCc1ccc(C(F)(F)F)cc1 |
53,112,182 | Cc1ccc(C)c(NC(=O)COc2ccc(-c3cnc4ccccc4n3)cc2)c1 |
57,563,254 | [C-]#[N+]c1ccc(N(Cc2cccc(F)c2)C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)cc1 |
11,192,390 | NC(=O)c1ccc(N2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(NC(=S)NCc2ccccc2)c1 |
69,233,685 | Cn1cncc1CN(CCNC(=O)c1ccncc1)c1ccc(C#N)cc1 |
4,721,818 | Fc1ccccc1COc1ccc(Cl)cc1CNC1CCCCC1 |
129,052,969 | C[C@@H](NC(=O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O)c1cccc(OCCN2C(=O)c3ccccc3C2=O)c1 |
70,959,666 | CC1=CC(=O)N(CC2CCC(C(=O)NCCOCCOCCC(=O)Nc3ccc(C)cc3)CC2)C1=O |
118,379,750 | Cc1cnn(C[C@H]2NC(=O)[C@H]2NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(NC(=O)OC(C)(C)C)n2)n1 |
14,997,656 | O=CC(CCCc1ccccc1)CCCc1ccccc1 |
1,018,046 | C=C(C)CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC4 |
129,006,092 | CCn1cc([C@H]2OCCC[C@@H]2NC(=O)c2sccc2OC)cn1 |
125,676,116 | COc1cccc(NC(=O)COC(=O)c2cccc(N3C(=O)[C@H]4[C@H](C3=O)[C@H]3C=C[C@H]4C3)c2)c1 |
171,094,718 | N#Cc1nc2c(cc1N)OC[C@@H]1CCN21 |
161,652,744 | C=NC(=O)Cc1ccc(C)cc1 |
160,266,784 | Fc1ccc(N2C[C@@H]3C[C@H]2CN3)cc1.O=C(O)c1nc2sc3c(c2c(=O)[nH]1)CCC3 |
149,002,091 | COc1cc2c(cc1OC)CN(CCc1ccc(/N=N/N=C(N)c3cc(OC)c(OC)cc3[N+](=O)[O-])cc1)CC2 |
164,610,750 | Cc1ccc(OC2CN(C(=O)NCc3ccc4c(ccn4C)c3)C2)cc1 |
70,792,973 | CN1NNN=C1c1ccc(NC(=O)c2ccc(NS(=O)(=O)C(C)(C)C)cc2)cc1 |
58,039,445 | Cc1ccc(CNc2nc(OCC(F)(F)F)nc(N3CCN(c4cccc(Cl)c4)CC3)n2)o1 |
159,481,860 | C=COCOc1ccc(COC(C)(C)CC)cc1OCOC=C.C=O |
20,186,930 | CC1=NCCO1.O=C1CCC(=O)N1 |
47,191,087 | CS(=O)(=O)c1ccc(CNC(=O)c2ccncc2)cc1 |
87,524,084 | CSN(C)c1nc(-c2ccc(F)cc2)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c(C(C)C)n1 |
140,204,262 | CC(C)(C)OC(=O)C(F)(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1 |
76,335,825 | CC(C)CNC(c1ccc(Cl)cc1)c1ccc(-c2cn[nH]c2)cc1 |
46,349,499 | CCC(SC1=Nc2ccccc2C2=NC(C(C)CC)C(=O)N12)C(=O)Nc1ccc(Cl)cc1 |
91,856,093 | CC(=O)N[C@H]1[C@H](OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O |
166,084,864 | O=C(CCCCCCCCCCCC(CCCCCCCCCCCC(=O)OCc1ccccc1)(C(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1 |
145,850,582 | NC(=O)OC(CC(=O)N=O)c1ccc(-c2ccccc2)s1 |
1,125,223 | O=C(Cn1nc(-c2ccccc2)c2ccccc2c1=O)Nc1ccccn1 |
98,098,694 | O=C(NC[C@@H]1CCCO1)[C@H](c1ccncc1)N(C(=O)Cn1nnc2ccccc21)c1ccc(C2CCCCC2)cc1 |
16,109,013 | CN(C)CCCN(C)c1ccc(Br)cc1[N+](=O)[O-] |
139,758,120 | CN(C)C(Cc1ccc2ccoc2c1)c1cccc(O)c1 |
121,347,238 | CC(C)(NC(=O)Oc1ccc(C(F)(F)F)c(OCC2CC2)n1)c1ncco1 |
5,390,340 | COc1cccc(/C=N\NC(=O)c2ccco2)c1 |
157,906,499 | COc1ccc(C2(C#N)CCCCC2)cc1.COc1ccc(C2(C(=O)O)CCCCC2)cc1 |
129,412,416 | CN1CC2(CC2)C[C@@H]1C(=O)O |
20,635,225 | COc1cc(C)c(Sc2cnc(Nc3cc(N4CCNCC4)nc(C)n3)s2)cc1C(=O)N1CCN(C(C)=O)CC1 |
57,909,276 | CC(C)(C)[C@H](NC(=S)N[C@@H]1CCCC[C@H]1NCc1ccccc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 |
92,152,154 | CC(C)[C@H]1O[C@H](c2ccccc2)OCC1(C)C |
137,632,276 | Cc1ccc(CN2CCN(C)CC2)cc1NC(=O)c1ccc(Nc2nccc(-c3cccnc3)n2)c(F)c1 |
53,124,338 | Cc1cccc(NC(=O)C(=O)c2cccn2Cc2ccc(C)c(C)c2)c1 |
17,610,964 | CN(C)CCCNC(=O)CN1C(=O)c2cccc3cccc1c23 |
160,610,571 | COc1cc(C(=O)Cl)ccc1S(=O)(=O)CC(C)(C)C.COc1cc(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)c(C)c2)ccc1S(=O)(=O)CC(C)(C)C.Cc1cc(N)ccc1B1OC(C)(C)C(C)(C)O1 |
168,725,305 | Cc1cccc(C)c1-c1ccc(N(c2ccc(-c3c(C)cccc3C)cc2)c2cc(-c3c(C)cccc3C)cc(N(c3ccccc3)c3cccc(N(c4cc(-c5c(C)cccc5C)cc(N(c5ccc(-c6c(C)cccc6C)cc5)c5ccc(-c6c(C)cccc6C)cc5)c4)c4c(-c5ccccc5)cccc4-c4ccccc4)c3)c2)cc1 |
87,866,591 | Cc1ccc2[cH-]c(C(C)C)cc2c1-c1ccccc1C(C)C.Cl[Zr+2]Cl.[c-]1cccc2c1[Si]c1ccccc1-2 |
23,573,358 | COC(=O)/C=C/c1ccc(C2c3ccccc3CCCC2c2ccccc2)cc1 |
95,099,471 | COCC(=O)N[C@H](Cc1ccccc1)c1nnc(N2CCCCC2)o1 |
137,635,399 | C#CCCCCNC(=O)[C@H]1O[C@@H](OC[C@H]2OC(O)[C@H](NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H]2O)[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[C@@H]1OP(=O)(O)O |
132,193,009 | CC(CCC(=O)ON1C(=O)CCC1=O)NC(=O)CN1C(C)CCCC1C |
143,418,791 | CC(C)(C)OC(=O)N1CC2ON=C(c3ccc4c(c3)OCO4)C2C[C@H]1C(=O)O |
159,911,870 | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](OC(=O)CCc3cnc(N4CCN(C(=O)CCOCCN5CCN(C(=O)CCC(=O)N6CCc7cc(Cn8nc(-c9ccc%10oc(N)nc%10c9)c9c(N)ncnc98)ccc7C6)CC5)CC4)nc3)[C@H](OC)C2)C[C@@H](O)[C@H](C)/C=C(/C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C\C=C/C=C\1C |
122,682,416 | CCC(C)C(=O)OCCCN1CCN(S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)S(=O)(=O)CC)CC1 |
145,684,688 | CC.CC#N.[B]C1(O)CCC([B])(O)C1Cn1cc(-c2ncnc3c2ccn3COC(=O)C(C)(C)C)cn1 |
66,949,066 | CCC(C)OC(=O)Oc1ccc(C(C(C)C(C)OC(=O)OC(C)C)[C@H](N)C(=O)O)cc1OC(=O)OC(C)CC |
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