CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
163,425,620 | CCCCCn1c(=O)n2nc(-c3ccncc3)nc2c2[nH]c(C)nc21 |
100,659,343 | CN(C)c1nccnc1O[C@@H]1CCCN(C(=O)c2ncccn2)C1 |
160,307,017 | CCCCCC.CCCCCN1C(=O)c2ccccc2C1=O.CCCCN1C(=O)c2ccccc2C1=O.CCCC[NH3+].[V] |
147,120,925 | Cc1ccc([C@H](c2cc(C)n3c(C)nnc3c2C)C(C)C(=O)O)cc1CN1C[C@@H]2CCCCN2c2ncccc2S1(=O)=O |
66,944,208 | CC(=O)OCC(C)C(c1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1)[C@H](N)C(=O)O |
149,288,682 | CC1(C)c2ccc(-c3cccc(C#N)c3)cc2-c2c(N(c3ccccc3)c3cccc4oc5ccccc5c34)cccc21 |
85,933,525 | Cc1cc(=O)n2cc(-c3ccc([N+](=O)[O-])cc3)nc2[nH]1 |
168,244,463 | C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCN(c3ccnc4c3OC[C@@H](C)O4)[C@H](C)C2)C[C@@H]1C |
53,287,886 | Cc1ccc(C)c(N(Cc2ccc(C(=O)NCc3ccc(N4CCOCC4)cc3)cc2)S(C)(=O)=O)c1 |
66,612,800 | CC[C@@H](CCSc1n[nH]c(N)n1)CC[C@H](C)n1cc(-c2ncnc3[nH]ccc23)cn1 |
89,664,356 | Cc1cc(C)cc(-c2ccnc([C@H]3CC[C@@]4(CCN(C)C4=O)N3)c2)c1 |
156,363,233 | CCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)c2cnc3ccc(OC(F)(F)F)cc3c2N2CCC(N3CCN(C4CCN(CC)CC4)CC3)CC2)cc1 |
161,367,069 | CCCCC(CC)COC(=O)CCSc1c(N)ccc(Br)c1Cl.Clc1c(Br)ccc2nc(C3CCOC3)sc12 |
124,885,170 | Cn1cc(S(=O)(=O)N2CCC[C@@H](O)c3cc(F)ccc32)cn1 |
155,648,882 | Cc1ccc(-c2c(C)ccc3c2oc2ccc4c(c23)-c2ccccc2C42CCCC2)[n+](C)c1 |
157,821,842 | COC(=O)CCc1c(C)[nH]c(/C=c2\[nH]c(=C3C=c4ccccc4=N3)cc2OC)c1C.COC1=CC(c2cc3ccccc3n2CC(=O)O)=N/C1=C\c1[nH]c(C)cc1C.COC1=CC(c2cc3ccccc3n2CCOS(=O)(=O)O)=N/C1=C\c1[nH]c(C)cc1C |
30,865,883 | Cc1cccc(CC(=O)NCCOc2ccc(F)cc2)c1 |
11,008,710 | C=CCC(O)C(Cl)(Cl)Cl |
89,862,354 | O=C(NC1CCC(c2ccccc2)CC1)c1[nH]c(=O)[nH]c(=O)c1O |
58,458,312 | C=C(C(C)C)[C@H](CNCC1CC1)c1ccc(Cl)c(F)c1 |
87,850,877 | CCCCCCC(C(=O)O)[N+](CC)(CC)CC |
164,705,536 | O=C(CCC1(CC2(CC3(CCc4ccccc4)c4ccccc4-c4nc5ccccc5cc43)c3ccccc3-c3nc4ccccc4cc32)c2ccccc2-c2nc3ccccc3cc21)Oc1ccccc1 |
20,517,080 | COc1c(C)cc(Cl)cc1Br |
95,797,188 | COc1ccccc1CNC(=O)[C@@H]1CN(C)C[C@]12COc1ccc(F)cc1C(=O)N2 |
117,955,392 | Cc1cc(-c2cc(C#N)cc3cc(C(N)=O)[nH]c23)ccc1F |
137,050,308 | Cc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(-c4cc([N+](=O)[O-])c(Cl)cc4Cl)o3)S2)cc1 |
44,291,636 | CC(C)c1ccc2c(CCCS(=O)(=O)Nc3ccc(Cl)cc3)cc(S(=O)(=O)O)c-2cc1 |
156,773,224 | CNC1(COCCOCc2ccccc2)CC1 |
124,315,736 | CCOC(=O)c1cccc2c1N[C@H](c1ccccc1Cl)[C@@H]1CC=C[C@H]21 |
110,144,185 | Cn1cncc1CN1CC[C@H]2O[C@H]3c4ccccc4OC(C)(C)[C@@H]3C[C@H]21 |
166,663,358 | [H]N=S(C)(=O)c1cccc(CO)n1 |
138,524,199 | CC(C)(C)OC(=O)C(ON)C1CCc2cc(Br)ccc2O1 |
68,405,629 | CN1CCN(CCNc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1 |
1,334,654 | C#CCN1C(=O)S/C(=C/c2cc(CC=C)c(OCc3ccccc3)c(OC)c2)C1=O |
170,513,924 | [C-]#[N+]c1ccc(OC2C(C)(C)C(NC(=O)c3ccc(N4CCC(N5Cc6cc7c(cc6C5)C(=O)N(C5CCC(=O)NC5=O)C7=O)CC4)cc3F)C2(C)C)cc1Cl |
64,917,522 | CC(C(=O)C1CC1)C(=O)C(F)(F)F |
58,295,861 | COc1ccc([C@@H](CCCOCc2ccccc2)N2C(=O)c3cccc(O)c3C2=O)cc1OC |
68,912,403 | Cc1ccc(-c2ccc(C3COCC3NS(=O)(=O)C(C)C)cc2)cn1 |
164,934,758 | Cc1cc(F)c(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1B1OC(C)(C)C(C)(C)O1 |
12,276,353 | Cc1[nH]c2ccccc2c1C1(c2c(C)[nH]c3ccccc23)C(=O)Nc2ccccc21 |
141,985,870 | CC12CC(O)C3(C)C(CCC4=CC(=O)C=CC43C)C1CCC2C(=O)COC(=O)NCCOCCO.CN |
17,913,781 | Cc1c(N)cc(C(=O)O)c(C)c1C(=O)O |
70,664,161 | COC(=O)N[C@H]1CCc2ccn3c2C1C(=O)C[C@H](c1ncc(-c2ccc(-c4ccc(-c5cnc(C6CC7(CCOCC7)CN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc2)[nH]1)C3 |
17,569,639 | O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1cnc2c(cnn2Cc2ccccc2)c1 |
68,190,591 | COc1ccc2cc(-c3cbc(N(C)C(=O)OC(C)(C)C)cc3)sc2c1 |
168,846,329 | [C-]#[N+]c1ccc(-c2c(C)[nH]n(-c3ccc(C(=O)O)cn3)c2=O)c(F)c1 |
118,422,078 | CCC1CC[C@@H](CCOCc2c(-c3ccccc3OC(F)(F)F)noc2C2CC2)N1c1cc(C)c(C(=O)O)cn1 |
159,000,080 | CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.CCCCCCCCCCCCCCCC[C@H](C)C[C@H](C)C[C@H](C)/C=C(\C)C(=O)OC1C(O)C(CO)OC(OC2OC(CO)C(O)C(O)C2OSOOO)C1OC(=O)CCCCCCCCCCCCCCC.OOOOOOOOOOOOOOOOS.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[... |
17,498,186 | CN1C(=O)Cc2cc(S(=O)(=O)Nc3cccc4cccnc34)ccc21 |
118,501,742 | COc1ccnc(C(=O)N[C@H]2CCC[C@H](CCCc3ccccc3)[C@@H](Cc3ccccc3)[C@H](C)OC2=O)c1OCOC(C)=O |
97,579,837 | CC[C@@H]1CN(C(=O)Nc2cccn(C)c2=O)C[C@@H](C)O1 |
19,961,425 | C=CC(=C)S(C)(=O)=O |
12,955,355 | CNc1nc2ccc(C)cc2s1 |
145,325,821 | C=CCN(C)C1CCC1.CNC(C)C(F)=C(C)C.NC(=O)c1nn(CC=O)c2ccccc12 |
157,838,422 | Cc1ccc2c(c1)C(C)(C)C(/C=C/c1ccc(N(CCS(=O)(=O)O)CCS(=O)(=O)O)cc1)=[N+]2CCCCCC(=O)ON1C(=O)CCC1=O |
89,786,309 | CC(CC(C)OC(=O)c1ccc(Cl)cc1)OC(=O)OCC(C)(C)C |
25,352,616 | CCOc1ccc(/C=N\Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)cc1 |
169,956,276 | COc1nc(Cl)cc(N2CCC3(CC(OC)C3)CC2CCO)n1 |
168,789,336 | CC1(C)c2ccccc2-c2c(-c3cccc(N(c4ccc(-c5cccc(-c6ccccc6)c5)cc4)c4cccc(-c5ccccc5)c4-c4ccccc4-c4ccccc4)c3)cccc21 |
126,241,495 | C#CCOc1c(Cl)cc(/C=N/NC(=O)Cc2ccc(F)cc2)cc1OCC |
1,075,890 | Cc1ccc(C)c(-c2csc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1 |
51,406,676 | COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@H]2c1ccc(OC)cc1OC |
157,853,722 | C=C1CCC(=O)N1OC(=O)CCCCCNC(=O)CN(CC(=O)CC)CC(=O)NC.CCCCCCC(=O)CC.CCCCCCC(=O)NC |
153,434,914 | CCS(=O)(=O)Nc1nnc(-c2cc(F)cc(-c3ccc(Cl)cc3)c2S)n1-c1ccccc1OC(F)F |
138,718,831 | C[C@@H](CSCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)S |
135,954,214 | Cc1cc(NC(=O)C(=O)NCc2ccc3c(c2)OCO3)n(-c2nc3c(c(=O)[nH]2)CCC3)n1 |
58,151,427 | C=CC(C=C)OCCCCCCC |
158,620,332 | CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4cc5sc6ccccc6c5cc43)c3ccc4oc5ccccc5c4c3)cc21.c1ccc(-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-c5ccccc5-4)c4ccccc4-c4cc5sc6ccccc6c5cc43)c3ccc4oc5ccccc5c4c3)cc2)cc1.c1ccc(-c2ccccc2N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc4-3)c3ccccc3-c3cc4sc5ccccc5c4cc32)c2ccc3oc4ccccc4c3c2)... |
69,225,405 | COC(=O)Nc1nc2ccc(S(=O)(=O)N(Cc3ccccc3)[C@H](NC(=O)OC(C)(C)C)[C@@H](C)O)cc2n1OC1CCCC1 |
160,771,271 | C=C(F)C(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4[nH]c(=O)oc24)C3)C[C@H]1C.C=C(F)C(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C)ccc4[nH]cnc24)C3)C[C@H]1C.C=C(F)C(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(F)ccc4cc[nH]c(=O)c24)C3)C[C@@H]1C.C=C(F)C(=O)N1CCN(c2c(C#N)c(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(F)... |
57,744,242 | CCOC(=O)c1ncn([C@H]2CCCC[C@@H]2OS(C)(=O)=O)c1-c1ccccc1 |
100,422,167 | Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2c2ccc(Cl)cc2)c(C)n1-c1ccccc1Br |
70,255,796 | COC(=O)Oc1ccc(C(N)CC(=O)N2CCc3ccccc32)c(Cl)c1 |
157,496,469 | CC(=O)C12CCC(C/C1=N\[C@@H]1C[C@H]1/N=C1\CC3CCC1(C(C)=O)C3(C)C)C2(C)C.CC(=O)C12CCC(C/C1=N\[C@H]1C[C@@H]1/N=C1\CC3CCC1(C(C)=O)C3(C)C)C2(C)C |
87,916,722 | O=S(=O)(Oc1ccc2c(CCNCc3cccc(OCC(F)(F)F)c3)c[nH]c2c1)c1ccccc1 |
87,700,249 | N#CCNC(=O)[C@H]1CCCC[C@@H]1CS(=O)(=O)c1ccc(SC(CCc2ccncc2)C(N)=O)cc1 |
94,810,840 | CCc1nnc(S[C@@H](C)C(=O)NC2CCCCC2)n1C |
154,458,531 | CC(CC1CCCCC1)NC(=O)O |
153,530,343 | C=CCc1cc2c(S(=O)(=O)O)ccc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c1c4c32 |
20,900,039 | Cc1ccccc1Cn1cc(CCC(=O)NCCCOC(C)C)c2ccccc21 |
161,753,846 | c1cc(-c2ccc3c(c2)-c2ccccc2C32c3ccccc3Oc3ccccc32)cc(N(c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2ccccc2-3)c2cccc3c2-c2ccccc2C32c3ccccc3Oc3ccccc32)c1.c1ccc(-c2ccc(-c3ccccc3N(c3cccc(-c4ccc5c(c4)-c4ccccc4C54c5ccccc5Oc5ccccc54)c3)c3cccc4c3-c3ccccc3C43c4ccccc4Oc4ccccc43)cc2)cc1.c1ccc(N(c2cccc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4Oc4ccccc... |
127,035,425 | NC(=O)c1cnc2ccc(-c3cnc4ccccc4c3)cc2c1Nc1ccc(N2CCNCC2)c(C(F)(F)F)c1 |
20,684,196 | OCC[C@@H](O)[C@@H](O)N(Cc1ccccc1)c1cnc(C[C@H](O)[C@H](O)CO)cn1 |
29,912,183 | O=C(NCCCOC1CCCCC1)c1ccccc1SCc1cccs1 |
52,177,064 | C[C@@H]1CCCC[C@@H]1NC(=O)c1nc(-c2cnccn2)no1 |
142,233,917 | CC.CCc1ccc(OCc2c(C)cccc2O)cc1 |
145,345,470 | C[Si](C)(c1ccc2oc3ccccc3c2c1)c1ccccc1[Si](C)(C)c1ccc2oc3ccccc3c2c1 |
140,722,471 | CCCCCCc1ccc2c3ccccc3[c-]([Si](C)(CCCCCCOC(C)(C)C)[c-]3c4ccccc4c4c3c3cc(C)ccc3n4C)c2c1.Cl[Zr+2]Cl |
90,184,830 | O=C(O)CCCCCSSSCCCCCC(=O)O |
143,461,705 | CCOC1C=CC(C2(c3cccc(Br)c3)CCCCC2)=CC1 |
68,594,251 | CCCCCCN(C(=O)O)C1C2=C(c3cc[nH]c3NC2)N([C@@H]2CN(Cc3ccccc3)CC[C@H]2C)N1CC |
144,441,630 | CCC1CN(C2=NC=CC=CC2)CC(C2CCCN(C(C)c3c#cc(OC(C)C)c(C)c3)CC2)O1 |
87,987,217 | CCCC[C@@H]([C@@H](O)C(=O)Nc1ccn[nH]1)N(C(=O)O)[C@H](c1nnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)C(C)(C)C |
143,969,176 | CC.CC.COc1ccc(CN2C(=O)N(c3ccc(OC)cc3)C3C2=NC=Nc2nc[nH]c23)cc1 |
135,214,991 | Cc1cc2cc3ccc(C)c(F)c3cc2c(F)c1F |
20,733,159 | O=C(O)c1cccc([N+](=O)[O-])c1COOc1ccc(OC(=O)c2c(C(=O)O)cccc2[N+](=O)[O-])cc1 |
162,055,851 | CC1(C)c2cc(N(c3ccccc3)c3ccc(-c4ccccc4)cc3)ccc2-c2ccc(-n3c4ccccc4c4ccccc43)cc21.CC1(C)c2ccccc2-c2ccc(-c3ccc(N(c4ccc(-c5ccc(-c6ccccc6)cc5)cc4)c4ccc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)cc4)cc3)cc21.c1ccc(-c2ccc(N(c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c3ccc(-c4ccc5sc6ccccc6c5c4)cc3)cc2)cc1.c1ccc(-c2ccc(N(c3ccc(-c4cccc5c4Cc4ccccc4-5)cc3... |
47,044,443 | O=C(Nc1nc(-c2ccccc2)ns1)c1ccccn1 |
118,495,814 | CC(C)C(C=O)N[C@@H](Cc1ccccc1)C(Cc1ccccc1)(NC(=O)O)N(NC(=O)O)[C@H](C=O)C(C)C |
166,672,982 | C=C(c1cnn2ccc(Nc3cc(-c4ccccc4C)nn3C)cc12)N1CC2(CC(CNC=O)C2)C1 |
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