CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
170,238,009 | C=Cc1cc(C)c(=O)n(C)c1NC |
156,417,806 | CS(=O)(=O)NC1CCCN2C(=O)CCCOc3ccccc3C3CCC(CC3)OC[C@@H]12 |
143,655,286 | C.COc1ccc(CN2C(=O)c3cccc(OCCN(C)C)c3C2=O)c(OC)c1.COc1ccc(CN2Cc3cccc(OCCN(C)C)c3C2)c(OC)c1 |
49,865,623 | CC(C)c1ccc(S(=O)(=O)Nc2ccc(C34CNCC3C4)cc2)cc1 |
140,605,013 | CCN(CC)C(C)Oc1ccc(C(=O)c2oc3cc4c(cc3c2-c2ccccc2)CC=CO4)cc1 |
157,144,661 | c1ccc(-c2cccc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c4c3ccc3c5ccccc5n(-c5ccccc5)c34)c2)cc1.c1ccc(-c2cccc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c4ccc5c(c6ccccc6n5-c5ccccc5)c43)c2)cc1.c1ccc(-c2cccc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c4ccc5c6ccccc6n(-c6ccccc6)c5c43)c2)cc1 |
118,395,326 | CNCC1CC(C(C)(C)O)C1 |
163,471,959 | CCC1(C)[C@](C)(Cc2noc(-c3ccc(F)cc3)n2)CC[C@]1(C)NCC(=O)N1C[C@@H](F)C[C@H]1C#N |
84,586,954 | Cn1ccnc1CNc1cccc(S(=O)(=O)C2CCCC2)c1 |
132,092,067 | Nc1cc(N)cc(C(O)O)c1 |
87,379,361 | Cc1nccn1Cc1cc(Cl)nc(Nc2nc3cccnc3s2)c1 |
134,240,208 | CC1(C)c2ccccc2-c2c(-n3c4ccccc4c4ccc5c(c6ccccc6n5-c5ccc6sc7ccc(-c8ccc9sc%10ccc(-n%11c%12ccccc%12c%12c%11ccc%11c%13ccccc%13n(-c%13ccc%14ccccc%14c%13)c%11%12)cc%10c9c8)cc7c6c5)c43)cccc21 |
126,121,948 | CCOc1cc(CNc2cc(Cl)ccc2C)cc(I)c1OCc1ccccc1 |
75,378,615 | O=C(CCC(F)(F)F)Nc1cccn(Cc2ccccc2)c1=O |
137,181,365 | N#Cc1ccc2sc(/N=C3/C[C@@]4(CN5CCC4CC5)ON3)nc2c1 |
140,971,422 | C1=COC(S2(ON3CCCCC3)C(OC3CCCO3)=NC(OC3CCCCO3)=C2ON2CCCC2)C=C1 |
87,674,820 | CS(=O)(=O)c1cccc(C(c2ccc(Cl)nc2)N(c2cccnc2)c2cccnc2)c1 |
14,387,176 | COc1ccc(C(=O)CN)c(OC)c1 |
141,592,597 | O=C(Nc1nc2c(c(=O)[nH]1)N(C(=O)c1ccccc1)CN2[C@]1([C@@H]2OC[C@@H](O)[C@@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1 |
152,197,612 | COC(=O)c1cccc2cc[n+](CCS(=O)(=O)[O-])nc12 |
166,880,035 | CCSC1OC2COC(c3ccccc3)OC2C(O)C1N |
23,645,753 | N#CC1=CN(N2CCN(C(=O)CCNCC(=O)N3CCC[C@H]3C#N)CC2)CC=C1 |
134,563,915 | O=C(c1nc2n(n1)C(c1ccccc1)CC2F)N(CC(F)F)C1CC1 |
88,152,679 | CCCCCCCCCCCCCCCCCCCCC=CC(=O)OCC(O)CO |
100,186,861 | O=C(NCc1ccccn1)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)Cc1ccccc1 |
155,165,429 | Fc1ccc2nccc(C3CCN(C(c4nc5c(F)c(F)c(F)cc5[nH]4)C(F)(F)F)CC3)c2c1 |
157,185,593 | c1ccc(-c2ccc(-c3nc(-c4cc(-c5ccccc5)cc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc6sc7ccccc7c56)c4)c4c(n3)oc3ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cc(-c6ccccc6)cc(-c6nc(-c7ccc(-c8ccccc8)cc7)nc7sc8ccccc8c67)c5)c4)c4c(n3)oc3ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7nc(-c8ccc(-c9ccccc9)cc8)nc8oc9cc... |
160,315,307 | COc1cc2c(-c3cnn4cc(N5CC(N6CCN(C)CC6)C5)cnc34)cc(=O)[nH]c2cc1C |
156,956,893 | CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC(C)C)COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)C |
156,727,795 | CC.CN1c2ccccc2NC1C=O |
89,858,309 | CC[Ge](C)Br |
4,726,807 | Cc1ccccc1CNn1c(-c2ccncc2)n[nH]c1=S |
164,158,487 | CC12CC=CC=C1C1(c3ccccc3Oc3cc(-c4ccccc4)ccc31)c1cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c1O2 |
53,697,771 | CC(=O)NC(C)(C=O)c1ccccc1 |
140,145,020 | Ic1ccc2c(c1)cc(-c1ccccc1)c1cc(I)ccc12 |
135,234,171 | COC(=O)Cc1cc(N2CC(N=O)C2)ccn1 |
875,445 | CCOC(=O)c1ccccc1NC(=O)COc1ccccc1C |
147,674,686 | Cc1cccc(C)c1B1C=C2C[n+]3ccccc3N2c2ccccc21 |
68,087,957 | CCc1nn2c(=O)cc(-c3ccc(C#N)cc3)nc2cc1-c1ccc(F)cc1F |
124,091,708 | CC(C)[C@H](NC(=O)CCOCCOCCOCCOCCNC(=O)CCN1C(=O)C=CC1=O)C(=O)N(c1ccc(C(=O)N(CCCNC(=O)OC(C)(C)C)[C@@H](c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)cc1)[C@@H](C)C(N)=O |
143,332,915 | CC/C=C\C(C)C1=CC(=O)OC2NC(=O)NC(=O)C12 |
140,402,817 | CCNc1c(N(C)C)c(S(=O)(=O)O)cc2ccccc12 |
7,454,456 | Cc1ccc(/C=[N+](\[O-])c2ccc(Cl)cc2)cc1 |
67,631,757 | C=CCOC(=O)C(C)C(=O)NCCC(=O)OC1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)[C@@H]1C(=O)O |
17,096,040 | COc1ccc(NC(=O)c2cc(-c3ccc(F)cc3)no2)cc1 |
163,243,735 | Cc1cccc(C)c1-c1cc2nc(n1)NS(=O)(=O)c1cccc(c1)C(=O)NC[C@@H](C)O2 |
167,618,232 | Cc1cccc(-c2nccc(Nc3ccnc(Cc4cccc(CN5CCN(C)CC5)c4)n3)n2)n1 |
46,271,165 | O=C(Nc1c(C(=O)N2CCC(N3CCCCC3)CC2)oc2ccccc12)c1ccc([N+](=O)[O-])cc1 |
90,444,971 | CC(C)OC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](N=[N+]=[N-])[C@@H]1O)Oc1ccccc1 |
164,641,427 | COc1cccc(CC(=O)N2CCC[C@H](CN3CCOCC3)CC2)c1 |
165,349,501 | CC[Si](C)(C)c1ccc(CBr)cc1 |
124,561,454 | CC[C@@H](Oc1ccc(C)cc1)C(=O)Nc1ccc(F)cc1F |
71,267,528 | CC(C)Nc1cc(-c2nc(SCCOC(=O)CCC(=O)O)[nH]c2-c2ccc(F)cc2)ccn1 |
58,698,892 | CCCc1ccc(OC(=O)c2c(F)cc(-c3ccc(C[C@@H](C)c4ccccc4)cc3)cc2F)cc1F |
46,981,551 | O=C(Nc1ccc(OC2CCCC2)cc1)c1ccccc1Cn1cccn1 |
130,391,180 | O=C1C[C@H](OP23=PC2P3)CCCCCCCCCCCC/C=C/CC/C=C/CCO1 |
136,391,811 | COCCCCN1CCN(C(=O)c2cc3c(cc2C)[nH]c(=O)c2cnn(CC4CC(OC)C4)c23)C[C@H]1C |
156,559,479 | COc1cc(-c2cccc(-c3cccc4c3cnn4Cc3cc(OC)c(CN4CCC(CC(=O)O)CC4)cc3Cl)c2Cl)ccc1CNC[C@@H]1CCC(=O)N1 |
125,569,960 | CCCOc1c(I)cc(C(=O)Nc2ccc(OC)cc2OC)cc1OC |
129,013,026 | COc1ccc2c3c1O[C@H]1C(OC(=O)C(N)CCC(=O)OP)=CC[C@H]4[C@@H](C2)N(C)CC[C@]314 |
70,301,809 | Cc1ccc(C2N(C3CC3)C(=O)C23CCN(C(=O)Nc2cc(F)cc(F)c2)CC3)cc1 |
167,282,169 | CN1C=CC(I)=C(F)C1 |
142,836,279 | [H]/N=C(\C=C\c1cccc(COC)c1)c1c(N)ccc(C(=O)N[C@H](CO)c2ccccc2)c1OC |
20,302,511 | CC(CCN1CCCC1)c1ccc(-c2ccccc2Cl)cc1 |
164,984,341 | CC1(C)c2ccccc2-c2ccc3c4cc(-c5ccccc5)ccc4n(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3c21.CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)c3c21.CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5cccc6c5oc5ccccc56)n4)c3c21.CC1(C)c2ccccc2-c2ccc3c4ccccc4n(-c4nc(-c5ccccc5)nc(-c5cccc6c5sc5ccccc5... |
150,452,877 | NC/C(=C/F)COc1ccc(-c2ncco2)cc1 |
22,127,213 | O=C(O)N1CCC(c2ccc3c(c2)CCCC3)C(OCc2ccc3ccccc3c2)C1 |
118,187,540 | CC(C)(C)OC(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccc(C(F)(F)F)c1)C[C@H](CC/C(N)=N/O)O2 |
71,558,485 | O=c1c2cn[nH]c2c2ccc(-c3ccccc3N3CCNCC3)cc2n1CC(F)(F)F |
142,501,786 | CCSc1ccc2c(c1)c(I)cn2S(=O)(=O)c1ccc(C)cc1 |
159,081,376 | CCOc1ccc([C@@H](C)N2CCc3ccc(S(=O)(=O)Cc4cc(C(C)(C)C)on4)cc3C2)cn1 |
140,202,649 | Cc1ccc(C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1 |
154,204,878 | CCCCCCCCCCCCCCCCCC1C(Br)CCOC1CCC |
25,217,614 | O=C(Nc1cccc([N+](=O)[O-])c1Cl)c1cccc(O)c1Cl |
125,799,844 | COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1c(C)n(Cc2cccc(Cl)c2)c2ccccc12 |
135,596,028 | COc1cccc(C/N=C/c2cc(Cl)ccc2O)c1 |
170,624,976 | CC(C)(C)OC(=O)N1CC=C(c2cccc(NC3CCC(=O)NC3=O)c2)CC1 |
140,497,765 | C[C@H](O)C1ON(CC2CCC(C3CC4CCCCC4O3)CC2)[C@H](C(=O)NCCC2CNC3CCCCC23)C1CO |
5,351,686 | C(=N/Nc1ccccn1)\c1cccnc1 |
158,680,421 | [C-]#[N+]c1ccc(-c2nc3cccnc3nc2-n2c3ccccc3c3cc4ccccc4cc32)cc1.c1ccc(-c2nc3nccnc3nc2-n2c3ccccc3c3cc4ccccc4cc32)cc1.c1ccc2cc3c(cc2c1)c1ccccc1n3-c1nc2ncccc2nc1-c1ccc(-c2cccc3ccccc23)cc1.c1ccc2cc3c(cc2c1)c1ccccc1n3-c1nc2ncccc2nc1-c1ccc2oc3ccccc3c2c1 |
57,350,904 | CC(C)(C)c1ccc2oc(C(=O)O)cc(=O)c2c1 |
163,565,093 | CC(C)(C)OC(=O)N1CCN(CCCc2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.CC1CCCN1CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(Br)cc2)cc1.O=C(O)CC/C(=C(\c1ccc(O)cc1)c1ccc(C2CCN(C3CC3)C2)cc1)c1ccccc1 |
166,974,803 | c1ccc(-c2nc(-c3cc(-c4ccc(N(c5ccccc5)c5cccc6c5sc5ccccc56)cc4)cc4oc5ccccc5c34)nc3c2oc2ccccc23)cc1 |
129,560,338 | N#Cc1c(F)ccc(NS(=O)(=O)C[C@@H]2CCCCO2)c1N |
87,306,371 | O=c1c2ccccc2c(=O)c2c1ccc1[nH]c3c(ccc4c(=O)c5ccccc5c(=O)c43)[nH]c12.[Au] |
100,123,161 | Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(S(=O)(=O)NC2CCCC2)cc1 |
1,817,713 | CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccc(Br)cc1 |
135,193,734 | Cc1cccc2c1ccc1oc3ccccc3c(=O)c12 |
18,984,830 | N#Cc1ccc(S(=O)(=O)NC2C(O)CC3Oc4c(CCC(=O)O)cccc4C32)cc1 |
162,504,720 | O=C(O)CCCn1c(=O)c2cccn2c2ccncc21 |
12,643,644 | CN(C)c1ccc(/C=C/c2ccc(C=C(C#N)C#N)cc2)cc1 |
159,529,998 | CC(C)P(=S)(N[C@H](C)C(=O)OCC(C)(C)C)Oc1cccc2ccccc12.CCOC(=O)[C@@H](C)NP(=S)(Oc1ccccc1)C(C)(C)C.CCOC(=O)[C@H](C)NP(=S)(Oc1ccccc1)C(C)C.C[C@@H](CP(=S)(Oc1cccc2ccccc12)C(C)(C)C)C(=O)OCc1ccccc1 |
100,391,764 | CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(C)S(=O)(=O)c1ccc2ccccc2c1 |
87,570,579 | COc1ncccc1-c1cccc(-n2cnc3cc([C@H](C)NC=O)ccc32)c1 |
1,427,086 | COc1c2c(cc3c1[C@H](c1c(O)n(-c4ccccc4)c(=S)[nH]c1=O)N(C)CC3)OCO2 |
17,851,702 | CC(C(=O)O)C(=O)OC(C)(C)C |
138,719,412 | CN[C@@H](Cc1ccsc1)C(=O)CCN[C@@H](Cc1csc2ccccc12)C(C)=O |
22,758,184 | Cn1cc(SC(C)(C)C)c(=O)c(-c2ccc(Cl)c(C(F)(F)F)c2)c1 |
149,622 | CCCCCCCCCCCCOC[N+]1(C)CCCCC1 |
50,871,092 | C=CCN1C(=O)NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccccc2F)C1=O |
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