CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
124,276,944 | CC(C)(C)Nc1nc(NC(=O)c2cccc(N)c2)cc(-c2cccnc2)n1 |
98,391,540 | CCOc1ccc(/C=C2\CCC[C@H]3C2=NN(C(=O)/C=C/c2cccc([N+](=O)[O-])c2)[C@H]3c2ccc(OCC)cc2)cc1 |
160,101,059 | CC(C)OP(C)(=O)F.O=[P+](O)F |
99,957,313 | Cc1ccccc1[C@H](NC(=O)CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2c(c1)OCCO2)c1ccccc1 |
129,504,524 | COC(=O)[C@H](C)n1cc(-c2cccs2)cn1 |
59,463,487 | C/C(Cc1ccc(F)cc1F)=N/N=C(/C)C(=O)c1ccc(Cl)cc1 |
41,032,632 | COc1ccc([C@@H]2C(=C(O)c3ccccc3)C(=O)C(=O)N2c2cccc(C)c2)c(OC)c1 |
168,785,119 | c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc6oc7ccncc7c56)c5ccccc45)nc(-c4cccc5oc6ccccc6c45)n3)c2)cc1 |
90,401,656 | CCOC(=O)Cn1c2c(c3cc(Cl)ccc31)CC(Nc1ncc(Cl)cn1)CC2 |
51,052,227 | CCCCc1ccc2[nH]cc(C(=O)N3CCCC3)c(=O)c2c1 |
121,374,432 | Cn1nc(Nc2cc(N3CC[C@@](C#N)(C4CC4)C3=O)ccn2)cc1C(=O)NC[C@H]1CCCO1 |
138,510,062 | COCCN(C(=O)COC)C(C)C1CCC2C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC21C |
12,277,450 | CO[C@@]12CCCON1O[C@H](c1ccccc1)C2 |
68,509,130 | CCCN1CCN(c2ccc(C(=O)NC(C(=O)N3C[C@H](OCC)[C@H]4OCC(=O)[C@H]43)C(C)(C)C)cc2)CC1 |
142,194,792 | C=C[C@H]1C(=O)N(CCC(F)(F)F)C(C)SCN1C(=O)[C@@H](O)[C@H](CCc1ccccc1)NC(=O)c1cccc(O)c1C |
6,018,438 | COc1ccc2c(Cl)c(C(=O)Oc3ccc(/C=N\NC(=O)c4ccc(C)cc4)cc3)sc2c1 |
166,105,809 | O=C1CCC(N2C(=O)c3ccc(C4(O)CCN(Cc5ccccc5)CC4)c(F)c3C2=O)C(=O)N1 |
53,423,984 | O=C(c1ccc(F)cc1)c1ccc(F)c(S(=O)(=O)O)c1S(=O)(=O)O |
154,955,038 | CC/N=C/CCNC(=O)OCCC(C)C |
10,067,089 | Cc1ccc(N2CCN(C(=O)Nc3cccc4cnccc34)CC2)cc1C |
87,852,550 | CC(CC=O)N1CCN(C(=O)OCc2ccc(C(F)(F)F)cc2)CC1 |
17,841,049 | O=C1C=COC1I |
57,771,494 | CC(C)C1CCCCC2(CCCCC2)C1 |
158,986,244 | CCCOCCOCc1ccc(F)c(C(=O)OCC)c1.CCOC(=O)c1cc(CBr)ccc1F |
22,678,342 | COc1ncccc1CN1CCC(CC(=O)c2cccs2)CC1 |
162,257,146 | Cc1cc(-c2ccccc2)cs1.Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1.Cc1ccc(-c2ccccc2)s1.Cc1ccc(C)s1.Cc1cccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)c1.Cc1cccc(-c2cccc(-c3ccccc3)c2)c1.Cc1cccs1.Cc1ccsc1 |
130,412,387 | CC[C@H](C)C1C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H]2CCCN1C2=O |
163,848,594 | CC(=O)c1cc(C(N)=O)cc(C(=O)I)c1 |
154,292,563 | Nc1cccc(Cl)c1C(=O)c1ncc[nH]1 |
97,145,890 | CN(CC(=O)c1ccc(O)cc1)C(=O)[C@H](c1ccccc1F)N(C)C |
153,386,180 | NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1nnsc1-c1c[nH]c2ccccc12 |
169,963,354 | CC(C)c1nn(CC(=O)Nc2ccc3cnnn3c2)c(=O)c2cc(C3CC3)nn12 |
121,469,770 | CC(CCOC(=O)CCCOCCOC(C)C)CC(C)(C)C |
118,967,874 | CCOC(=O)[C@@](C)(CC)C(=O)OC(C)=O |
95,251,043 | N#CCN1CCC[C@@H]1C(=O)OCc1ccccc1 |
53,145,155 | CC(C)Cn1cc(CCNC(=O)c2ccccc2Br)c2cccnc21 |
97,243,891 | Cn1cc([C@@H](O)CNS(=O)(=O)Cc2ccc(F)c(Cl)c2)cn1 |
100,411,866 | CCNC(=O)[C@@H](CC)N(Cc1ccc(Cl)cc1Cl)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(=O)(=O)c1ccccc1 |
17,570,470 | COc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)Nc2cccc(N3CCCC3=O)c2)cc1OC |
12,812,310 | C=Cc1ccccc1Sc1ccccc1 |
122,554,888 | COc1cc(N2CC[C@@H](Oc3ccc(N4C[C@H](OC)C[C@@H]4CO)cn3)[C@H](C)C2)c(C2CCCC2)cn1 |
136,961,546 | COc1ccc2c(c1)/C(=N/n1c(-c3ccc(C)cc3)nc3ccccc3c1=O)C(=O)N2 |
1,036,978 | CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(C)o3)c(=O)n2[C@H]1c1cccs1 |
20,606,484 | CN(C)CCCNC(=O)C(N)CCCCN |
70,040,323 | O=C1CCCC(C2CCC(=O)N2)N1 |
129,113,045 | Cn1c2c(c(=O)n(CCO)c1=O)N(Cc1ccc(Cl)cc1)C(Oc1cccc(ON(F)F)c1)N2 |
80,747,770 | CN(C)C1CCN(c2cc(F)cc([N+](=O)[O-])c2)C1 |
134,454,686 | CC(CN1C[C@H]2CC(Oc3cncc(Cl)c3)C[C@H]2C1)c1ccc(O)cc1 |
154,499,674 | S=[AsH](S)OCc1ccccc1 |
144,263,950 | Cc1ncc(C2CCNCC2)c(C)ccc(Br)[nH]1 |
160,404,080 | NC(=O)c1ccc2nc[nH]c2c1.O=C(O)c1ccc2nc[nH]c2c1 |
132,012,911 | CCCCCCCCCCCCCCC(C)(C)c1cc(COC(C)=S)cc(C(C)(C)CCCCCCCCCCCCCC)c1O |
57,652,774 | COc1ccc(Cl)cc1C(=O)N[C@@H]1[C@@H](c2ccc(S(N)(=O)=O)cc2)C1(C)C |
11,212,910 | CN(C)S(=O)(=O)c1cccnc1N1CC=C(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1 |
121,248,463 | Cc1cc(F)c(-n2nc(C(F)(F)F)nc2NCc2ccccc2)cc1SCC(F)(F)F |
18,378,622 | COC(=O)c1ccc(C(=O)N2CCc3[nH]c(C)nc3-c3ccccc32)cc1OC |
146,193,476 | CCC1CN(c2ccc(C(F)(F)F)cc2)Cc2cc(C(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21 |
122,608,489 | CCCC(C)CCC/C=C/c1ccc(C)c(F)c1F |
167,106,202 | CCC1CC(C(=O)Cn2ccc(C(F)(F)F)n2)[C@@]2(C)CCC3C4CCC(C)CC4CCC3C12 |
156,696,218 | COc1ccc(CNC2CN(C(=O)OC(C)(C)C)CC2C)c(OC)c1 |
72,231,571 | N#Cc1nc(Br)ccc1OC1CC1 |
142,633,276 | C1=C2C(CCC3CC23)CC2CCCCC12 |
40,963,056 | CCN(CC)c1ccc(C(=S)NC[C@H]2CCCO2)cc1 |
127,030,223 | CCOC(=O)CCC(=O)O[C@@H]1[C@H]2[C@H](OC(=O)/C=C/c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@]3(C)[C@@H](OC(C)=O)CC[C@](C)(O)[C@@]13OC2(C)C |
144,397,854 | C=C(NCCC1CNc2ccc(Cl)cc21)c1cccc(-c2ccccc2)c1 |
141,753,467 | SCCOCCCCOS |
25,667,522 | Cc1cc(Br)ccc1NC(=O)Cn1nc(-c2cccs2)oc1=O |
185,603 | CCCCCCCCCCCCCCCC=CC(=O)OC |
92,647,154 | CC[C@H](Oc1ccccc1Cl)C(=O)N(C)Cc1ccc(Cl)cc1 |
118,409,157 | CN1CCC(NC(=O)N2Cc3nc(Nc4ccccc4)ncc3C2(C)C)C1 |
143,959,987 | N/N=C(/N)N(N)CCCOc1c2[nH]c3ccc(F)cc3c2cc2c1[nH]c1ccc(F)cc12 |
168,809,854 | c1ccc2c(c1)ccc1ccc(N(c3ccc(-c4cccc5c4ccc4ccccc45)cc3)c3ccc(-c4cccc5oc6ccccc6c45)cc3)cc12 |
92,539,486 | CC(=O)OC1=C2OC(=O)C3([C@@H]2C=CC=C1)[C@@H]1C=CC=C[C@@H]13 |
59,176,308 | COCCOc1ccn2c(-c3ccc4cccc(NC5CCNC[C@@H]5F)c4n3)cnc2c1 |
69,802,521 | CC(=O)OCC(CCc1cccc(OCc2ccccc2)c1)COC(C)=O |
168,778,888 | CC1(C)c2cccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc(-c6cccc7ccccc67)c5)n4)c4ccccc34)c2-c2ccc3ccccc3c21 |
20,247,511 | NC1=C(c2cccc(C(F)(F)F)c2)C(=O)C(Cc2cccc([N+](=O)[O-])c2)O1 |
69,394,226 | CCCCCCCCCCCCCCCCCCCC1N(CCCCCCCCCCCCCCC)C=CN1C(C)C |
146,345,848 | COc1ccc2nc(-c3cccc(OCC(=O)NC(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3F)c2c1 |
141,713,485 | CCCCCCc1cccc(Nc2nc(Nc3ccccc3)ncc2C(F)(F)F)c1 |
132,237,296 | C/C=C/C12C(=O)C(C/C=C(/CN)C(O)CC1C1CCC1)C(C)(C)C(C)CC[C@H]2C |
68,844,896 | COc1ccc(COc2cc(Br)cc(C(=O)c3ccc(COC(C)=O)nc3)c2)cc1 |
20,654,135 | CCC1CCC(CCCCc2cc(F)c(C(F)(F)Cl)c(F)c2)CC1 |
129,445,425 | C[C@@H]1CCc2sc(C(=O)NN=C3CCCc4c3cnn4C)cc2C1 |
129,490,062 | CC(C)c1nc2c([nH]1)C[C@@H](C(=O)N(C)Cc1ccco1)CC2 |
100,261,315 | CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1ccccc1 |
160,176,326 | CC(C)(C)OC(=O)N1CCc2ccc(N)cc2C1.CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CN(C(=O)OC(C)(C)C)CC4)nc2n1-c1ccn(C)n1.CC(C)n1c(=O)c2cnc(Nc3ccc4c(c3)CNCC4)nc2n1-c1ccn(C)n1.CSc1ncc2c(=O)n(C(C)C)n(-c3ccn(C)n3)c2n1 |
146,365,509 | COc1cc(C(=O)OCCN2CCOCC2)ccc1I |
124,169,138 | Cc1ccc(S(=O)(=O)N2Cc3cc(O)cc(O)c3C2)c(C)c1 |
89,151,234 | CCN1CC/C(=N\OC(C)=O)c2cc(OC)c(OC)cc21 |
138,507,759 | C=C/C=C\C=C/CN1CC2CCCC2C1 |
29,934,621 | Cc1ccc(S(=O)(=O)n2ccc3c(C4CCCCC4)cccc32)cc1 |
161,695,114 | COc1cc(C(=O)O)c2c(c1O)[n+]([O-])c1c(C(=O)O)cc(C)c(O)c1[n+]2[O-].COc1cc(C(=O)O)c2nc3c(O)c(C)cc(C(=O)O)c3nc2c1O.Cc1cc(C(=O)O)cc(N)c1O.Cc1cc(C(=O)O)cc(N=O)c1O |
31,508,468 | C[C@H](Oc1ccc(Br)cc1)C(=O)Nc1ccc2c(c1)C(=O)N(C)C2=O |
124,973,392 | Cn1cc(C(=O)N2CCC[C@@H](c3ccnc(=O)[nH]3)C2)cn1 |
141,643,192 | CCOc1c[n+](C)c(C)[nH]1 |
169,970,643 | N#Cc1cc2c(cc1F)C(O)N(C1CCC(=O)NC1=O)C2 |
2,394,221 | O=C(COc1ccc(Cl)cc1)NCCN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O |
100,245,820 | CCC(=O)N(Cc1ccc(Cl)cc1)[C@@H](C(=O)NCc1ccc(C)cc1)c1ccccc1 |
54,649,863 | CC(C)[C@H]1COCn2nncc2CC[C@H](C)C(=O)N1 |
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