CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
1,385,755 | COc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(-c4ccc(OCc5ccccc5)cc4)c32)ccc1O |
88,753,016 | O=c1n(F)nc(C(Cl)Cl)n1C1C=CC=C(OC(F)C(F)(F)F)C1=S |
97,958,560 | COc1ccc([C@@H]2C(=C(O)c3ccc(OCc4ccccc4)cc3C)C(=O)C(=O)N2Cc2cccnc2)cc1OC |
126,298,814 | COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cccc(OCc3ccc(Br)cc3)c2)cc1C(C)C |
71,014,747 | OC(CNc1ccc2ncc(-c3cc4ccccc4o3)n2n1)C1CC1 |
168,392,738 | CC(C)CC(=O)N1CCCC1.CC(C)CC(=O)N1CCCC1C1CC1.CC(C)CC(=O)N1CCCC1C1CCC1.CC(C)CC(=O)N1CCCC1c1ccccc1.CC(C)CC(=O)O.CC(C)CC(C)C.CC(C)CCC(F)(F)F.CC(C)CCN1CCC(F)(F)CC1.CC(C)CCN1CCCC(C)C1.CC(C)CCN1CCCCC1.CC(C)CCN1CCOCC1.CC(C)CCc1ccccc1.CC(C)COc1ccc(F)cc1.CC(C)COc1ccccc1.CC(C)Cc1ccccc1.CCCC(C)C.COCC(C)C |
125,912,792 | CC(C)c1ccc(/C=N\NC(=O)CN(c2ccc(Cl)c(Cl)c2)S(C)(=O)=O)cc1 |
1,868,920 | COc1ccccc1C(=O)NNC(=O)CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S |
60,755,507 | CCOC(=O)NC(C)c1ccc(C)cc1 |
157,328,165 | CCOC(=O)C(=O)C(C)C(=O)CC.CCc1nc(N)c(C(=O)O)c(C(=O)O)c1C.[H]/N=C(\N)CC(=O)OCC |
170,978,767 | O=C1CCC(N2C(=O)c3ccc(CBr)cc3C2O)C(=O)N1 |
166,809,530 | CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CNC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC2CCCCCc3c2nnn3CCOCCOCCOCCOCCOCCP(=O)(O)O)NC(=O)CCOCCOCCOCCOCCNC(=O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)C(C)C)O1 |
140,414,503 | CNCCCCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)OC)C(O)C1 |
37,483,606 | O=C(c1cccs1)N1CCC(C(=O)N(Cc2ccc(C(F)(F)F)cc2)C2CC2)CC1 |
155,619,587 | [C-]#[N+]c1ccc(Cn2c(N3CC[C@H](O)[C@@H](N)C3)nc3ccccc32)nc1 |
129,553,785 | Cc1noc(CC(=O)N2CC[C@H]3C[C@H](C(=O)Nc4cccnc4)O[C@H]3C2)n1 |
97,466,980 | CCN(CC)Cc1cnc2n1CCN(C[C@@H]1CCOC1)CC2 |
11,842,631 | CC(C)=Cc1nc(=S)[nH][nH]1 |
70,022,567 | CCCCCN(C)CCCCCOC1CCC(NC)CC1 |
155,073,854 | CC1(n2cc(CNc3ccc(-c4ccco4)cc3)c3c(N)ncnc32)CC1 |
70,367,358 | COC(=O)C1=C(C)N(c2ccccc2OC)C(C)=C(C(=O)O)C1 |
67,695,036 | O=[N+]([O-])c1cc(Nc2cc(NC3CCC(O)CC3)ncn2)ccc1Cl |
67,212,176 | O=C(O)c1ccc2c(Cc3ccccc3)n(Cc3cccs3)nc2c1 |
57,959,468 | CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NNC(N)=O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCCn3ccc(NC(=O)Cc4ccc(F)c(Cl)c4)nc3=O)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O |
163,644,932 | COc1cc(NCc2cccc(-c3ccccc3)c2C)cc(OCc2cccc(C#N)c2)c1C=O |
88,702,542 | CCC1=CN2CC(C(=O)OC(C)C)=S(=O)=C2N=C1CC |
54,682,111 | C=CCn1c(=O)c(C(=O)Nc2nc3ccc(F)cc3s2)c(O)c2ccccc21 |
161,543,580 | C.C.CC(C)(C)OC(=O)NC1CCc2ccccc2N(Cc2cc(F)cc(F)c2)C1=O.CC(C)(C)OC(=O)NC1CCc2ccccc2NC1=O |
98,099,138 | COc1ccc([C@H](C(=O)NC2CCCCC2)N(C(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)c2ccc(Cl)cc2)cc1 |
163,578,750 | COc1c(C)c(N)cc2c1C=CCN=C2 |
145,738,521 | O=C(O)N[C@H]1CC[C@@H]2S[C@@H]2C1 |
140,562,785 | [H]/N=C(\N)c1ccc(NC(=O)C(O)[C@H]2OCCN(c3cccc(C(=O)N4CCC4)c3)C2=O)cc1 |
54,301,864 | CNC(=O)c1cc(Oc2ccc(NC(N)=O)c(C)c2)ccn1 |
135,315,492 | CC(CCN1Cc2cc(C#CC#CC3(F)CCN(C4CC4)C3)cn2C1=O)(C(=O)NO)S(C)(=O)=O |
83,235,985 | CCOc1ccc(F)c(Br)c1 |
61,746 | CC1=CCC(C(C)(C)OC(=O)c2ccccc2N)CC1 |
125,815,984 | Cc1cc(C)cc(NC(=O)/C(C#N)=C/c2ccccc2OCc2cccc(Cl)c2)c1 |
57,790,388 | COCCN(Cc1cc(CBr)cc(OC)c1)C(=O)OC(C)(C)C |
11,074,181 | CCOC(OCC)C(O)CN=[N+]=[N-] |
30,834,564 | COc1cccc([C@@H](CNC(=O)Nc2ccccc2)N2CCOCC2)c1 |
136,187,063 | O=c1nc(NC2CCCCC2)nc(Nc2ccc([N+](=O)[O-])cc2)[nH]1 |
679,955 | COc1cc(NC(=O)COc2ccc(C)c(C)c2)c(OC)cc1Cl |
18,656,961 | CN1C2CC[C@@H]1[C@H](COc1ccc(Cl)cc1)[C@@H](c1ccc(F)cc1)C2 |
95,071,190 | Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)Nc3ccc(Cl)cc3)s2)c(C)c1 |
57,933,900 | COc1ccc(C2CCc3cc(O)ccc3C2)c(N(C)Cc2ccc(OCCN(C)C)cc2)c1 |
2,525,509 | CC[C@H](C(=O)OCC(=O)Nc1sccc1C(N)=O)c1ccccc1 |
167,352,086 | CC1(C)c2ccccc2N2c3ccccc3B(c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)c3cccc1c32 |
157,998,411 | CP(=O)(O)C[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O.CP(=O)(O)C[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)ncnc31)[C@H](O)[C@@H]2O |
95,189,416 | Cc1cccc(C)c1CN1CCC[C@H](CNC(=O)c2cnccn2)C1 |
157,066,545 | CC=C=C=C=C=C(O)/C=C/C(C)(OO)C(=O)OC.COC(=O)C(C)(/C=C/CO)OO.II.[CH].[CH].[U].[V] |
131,799,182 | CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COP(=O)(O)OCC(O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCC(C)C |
17,012,169 | CCS(=O)(=O)c1ncc(N(Cc2ccco2)Cc2ccc(C)o2)c(C(=O)Nc2ccc(Cl)cc2)n1 |
99,931,859 | Nc1n[nH]c(C(=O)N2CCC[C@@H](c3ncn[nH]3)C2)c1Cl |
10,021,738 | CN(C)CCCOc1cc(O)c2c3c(oc2c1)C(=O)c1ccccc1C3=O |
162,451,550 | [C-]#[N+][C@@]1(c2ccc3cnn(-c4cc(N5CC[C@H](C(C)(C)O)[C@H]5C)ncn4)c3c2)CC12CC2 |
123,304,630 | C[C@@H](COC(=O)C(C)(C)C)NP(=O)(OC[C@H]1O[C@@](C)(c2cnc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1 |
126,060,674 | CCOC(=O)c1sc(NC(=O)COc2ccc(Cl)cc2Cl)c(C(=O)Nc2ccccc2)c1C |
163,680,323 | Nc1cc2cc(C(=O)N[C@@H](CC3C=CC(F)=CC3)C(O)N3CCCCC3)[nH]c2cn1 |
130,178,377 | C=C(C)C(=O)OCCC1CCC(C)C1 |
70,125,994 | CC(C)(C)OC(=O)NCc1ccc(NC(=O)CC2CCc3cc(Cl)cc4[nH]c(C(=O)O)c2c34)c(OCC(=O)O)c1 |
126,272,427 | O=C(COc1ccccc1/C=C1/C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O)Nc1ccccc1Cl |
67,361,818 | O=C1CC(c2cccc(Br)c2)=Nc2ccc(C(F)(F)F)cc2N1 |
118,204,857 | CC(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)c3c2C(=O)N(Cc2cccnc2)C3=O)cc1 |
145,378,908 | C=Cc1ccc(OCC)cc1N=C |
15,940,259 | Cc1cc2nc(N)n(-c3cc(N[C@H](CN)C(C)C)ncn3)c2cc1C |
68,168,347 | CC(=O)c1ccc(Nc2nccc(-c3ccc(S(=O)(=O)c4ccccn4)cc3)n2)cc1 |
118,449,972 | C/C(C(=O)Cl)=C(\N)Cl |
125,860,093 | Cc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OCc4ccc(I)cc4)c(I)c3)C2=O)cc1C |
87,966,797 | OC[C@@]1([C@H]2OC[C@H](O)[C@H]2O)CCOO1 |
159,868,154 | CC.CC.CC.CC.CCCCCCc1ccc(-c2cccnc2)cc1.Cc1cc(-c2cccnc2)cc(C)c1C.Cc1ccc(-c2cccnc2)cc1C.Cc1ccc(-c2cccnc2C)cc1 |
100,333,097 | O=C(Nc1nnc(SCc2ccccc2)s1)C1CCN(S(=O)(=O)Cc2ccc(F)cc2)CC1 |
69,452,205 | COc1ccc(C)cc1NC(=O)Nc1ccc(N2CCN(C(=O)Oc3ccc(CCO)cc3Cl)CC2)cc1 |
142,810,648 | c1ccc2c(c1)CO[IH]O2 |
143,989,165 | COC(=O)Nc1ccc2c(n1)C=C([C@]1(CN3Cc4ccc(OC)cc4C3=O)NC(=O)NC1=O)OC2 |
92,579,744 | CC(C)NC(=O)[C@@]1(Cc2ccc(-c3cccs3)cc2)CCN(C(=O)[C@@H]2CCC(=O)N2)C1 |
89,076,644 | NC1=CC2CCC1N2 |
167,178,083 | c1ccc(-c2nc(-c3cccc4c3-c3c(-c5ccccn5)cccc3C43c4ccccc4Oc4ccccc43)cc(-c3cccc4ccccc34)n2)cc1 |
93,603,277 | CC(C)(C)OC(=O)N1CCC[C@@]2(CC[C@H](c3ccc(O)cc3)O2)C1 |
118,362,789 | C1=Cc2ccc3c(c2N(c2ccccc2)c2ccccc21)c1ccccc1n3-c1nc(-c2ccccc2)nc(-c2ccccc2)n1 |
153,902,573 | NC1(Cl)C=CC(CC2=C(Cl)CC(N)(Cl)C=C2)=C(Cl)C1 |
10,041,233 | CCNC(CC(C)C)C(=O)N1CCSCC1c1nn[nH]n1 |
140,152,584 | CCCCCCCN(N)C(C)(C)C |
22,403,050 | CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CC3NCCC4CCCCC43)[nH]2)c1 |
146,962,398 | N#CCC1(N2CCC(CC3CC3c3ccccc3)CC2)CN(Cc2ccccc2)C1 |
71,866,286 | Cc1[nH]c2ccccc2c1C1=CCN(Cc2cc(=O)c(O)co2)CC1 |
57,613,116 | COc1ccc(NC(=O)c2cc(-c3cccs3)nc3ccc(C)cc23)c(OC)c1 |
53,823,445 | Fc1c(F)c(F)c(C(F)(F)C2CCCC3CCCCC32)c(F)c1F |
166,908,976 | CCCC1C2CC3(c4ccccc4)CC1C(C(=S)NC1CCC(N)CC1)(C2)C3 |
69,359,099 | CC1(C)CCCCC1NC[C@@H](O)[C@@](Cc1ccccc1)(OC(N)=O)C(C)(C)C |
59,228,899 | Cc1ccc(S(=O)(=O)c2ccc(Oc3ccc(C(c4ccc(Oc5ccc(S(=O)(=O)c6ccc(-c7ccc(-c8ccc(C)c(C(=O)c9cccc(SOOO)c9)c8)c(S(=O)(=O)c8cccnc8)c7)cc6)cc5)cc4)(C(F)(F)F)C(F)(F)F)cc3)cc2)cc1 |
96,112,834 | CCOCC(=O)NC[C@](C)(O)c1ccsc1 |
160,868,783 | Cc1ccccc1-c1c2c(c(-c3ccccc3C)c3ccccc13)-c1cc3ccccc3c3cccc-2c13.N#Cc1ccc2c3c(cc4ccccc4c13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2cc4c(-c5ccccc5)c5ccccc5c(-c5ccccc5)c4c4cccc-3c24)cc1.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2cc4ccccc4c4cc(C5CCCCC5)cc-3c24)cc1 |
1,886,281 | CCCCn1c(=O)nc2n(-c3cccc(C)c3C)c3cccc(Cl)c3cc-2c1=O |
41,023,714 | Cn1ccnc1[C@@H](NC(=O)COc1ccc(C#N)cc1)c1ccc(F)cc1 |
126,412,065 | C=CCc1cc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc(OC)c1OCc1ccc(C(=O)O)cc1 |
166,852,406 | CCN/C=C(\N)COC(c1ccc(C)c(CN2CC(C)Cc3ccc(C(F)(F)F)cc3S2(=O)=O)c1)C(C)(C)C(N)=O |
122,431,767 | O=c1c2ccc([N+](=O)[O-])cc2nnn1CCCBr |
51,345,174 | O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)Nc1ccccc1Br |
160,819,400 | C=C1C=CN(CCNC(=O)c2cc([N+](=O)[O-])ccc2N)C(=O)C1.C=C1C=CN(CCNC(=O)c2ccc(Cl)cc2N)C(=O)C1.C=C1CCC(NCCCn2ccnc2)C(=O)N1.C=C1CCC(NCCc2cccnc2)C(=O)N1.C=C1CCC(NCc2cnc(C)cn2)C(=O)N1.C=C1CCC(NS(=O)(=O)c2ccc3c(c2)OCCCO3)C(=O)N1.C=C1CCC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N1.C=C1CCC(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)C(=O)N1 |
59,749,107 | Nc1nc(-c2ccco2)c(-c2ccnc(OCCO)c2)c(-c2ccco2)n1 |
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