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liuganghuggingface
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moldata-opera_logp

Tasks:
Tabular Regression
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Size:
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chemistry
molecules
small-molecules
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ChemID
stringlengths
6
6
CAS
stringlengths
7
43
Original_SMILES
stringlengths
2
249
preferred_name
stringlengths
0
209
dsstox_substance_id
stringlengths
0
56
dsstox_compound_id
stringlengths
0
59
Canonical_QSARr
stringlengths
2
167
InChI_Code_QSARr
stringlengths
19
350
InChI Key_QSARr
stringlengths
27
27
Salt_Solvent
stringclasses
12 values
Salt_Solvent_ID
stringclasses
11 values
MPID
stringlengths
0
179
Kow Reference
stringclasses
540 values
LogP
stringlengths
3
19
Tr_1_Tst_0
stringclasses
1 value
source_sdf_record
stringlengths
1
5
SMILES_original
stringlengths
2
167
SMILES_canonical
stringlengths
2
167
structure_key
stringlengths
6
171
structure_status
stringclasses
1 value
wildcard_atom_count
stringclasses
1 value
source_dataset
stringclasses
1 value
source_table
stringclasses
1 value
source_row_first
int64
1
13.9k
observation_count
int64
1
1
100003
50-03-3
CC(=O)OCC(=O)[C@@]1(O)CCC2C3CCC4=CC(=O)CC[C@]4(C)C3[C@@H](O)C[C@]12C
Hydrocortisone acetate
DTXSID0048686
DTXCID0028612
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C
InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3
ALEXXDVDDISNDU-UHFFFAOYSA-N
0
4677
HANSCH,C ET AL. (1995)
2.19
1
3
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C
["CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
3
1
100004
50-04-4
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C
Cortisone acetate
DTXSID0022858
DTXCID502858
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C
InChI=1S/C23H30O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-17,20,28H,4-9,11-12H2,1-3H3
ITRJWOMZKQRYTA-UHFFFAOYSA-N
0
4678|363670
HANSCH,C ET AL. (1995)|?
2.1
1
4
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC12C
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C
["CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
4
1
100014
50-27-1
C[C@]12CC[C@H]3[C@@H](CCc4cc(O)ccc43)[C@@H]1C[C@@H](O)[C@@H]2O
Estriol
DTXSID9022366
DTXCID002366
CC12CCC3C(CCC4C=C(O)C=CC=43)C1CC(O)C2O
InChI=1S/C18H24O3/c1-18-7-6-13-12-5-3-11(19)8-10(12)2-4-14(13)15(18)9-16(20)17(18)21/h3,5,8,13-17,19-21H,2,4,6-7,9H2,1H3
PROQIPRRNZUXQM-UHFFFAOYSA-N
0
4688
HANSCH,C ET AL. (1995)
2.45
1
14
CC12CCC3C(CCC4C=C(O)C=CC=43)C1CC(O)C2O
CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O
["CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
14
1
100021
50-36-2
COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)N2C
Cocaine
DTXSID2038443
DTXCID501030562
COC(=O)C1C2CCC(CC1OC(=O)C1C=CC=CC=1)N2C
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3
ZPUCINDJVBIVPJ-UHFFFAOYSA-N
0
4695
HANSCH,C ET AL. (1995)
2.3
1
21
COC(=O)C1C2CCC(CC1OC(=O)C1C=CC=CC=1)N2C
COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C
["COC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
21
1
100023
50-44-2
S=C1NC=Nc2[nH]c[n]c21
6-Mercaptopurine
DTXSID0020810
DTXCID00810
S=C1NC=NC2NC=NC=21
InChI=1S/C5H4N4S/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
GLVAUDGFNGKCSF-UHFFFAOYSA-N
0
4697
HANSCH,C & LEO,AJ (1985)
0.01
1
23
S=C1NC=NC2NC=NC=21
S=c1[nH]cnc2[nH]cnc12
["S=c1[nH]cnc2[nH]cnc12"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
23
1
100028
50-53-3
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc12
Chlorpromazine
DTXSID0022808
DTXCID002808
CN(C)CCCN1C2C=CC=CC=2SC2C=CC(Cl)=CC1=2
InChI=1S/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3
ZPEIMTDSQAKGNT-UHFFFAOYSA-N
0
4702
AVDEEF,A (1995)
5.41
1
28
CN(C)CCCN1C2C=CC=CC=2SC2C=CC(Cl)=CC1=2
CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21
["CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
28
1
100029
50-59-9
[O-]C(=O)C1=C(CS[C@@H]2[C@H](NC(=O)Cc3ccc[s]3)C(=O)N12)C[n+]1ccccc1
Cephaloridine
DTXSID9022782
DTXCID802782
[O-]C(=O)C1=C(CSC2C(NC(=O)CC3=CC=CS3)C(=O)N12)C[N+]1C=CC=CC=1
InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)
CZTQZXZIADLWOZ-UHFFFAOYSA-N
0
4703
HANSCH,C ET AL. (1995)
-1.62
1
29
[O-]C(=O)C1=C(CSC2C(NC(=O)CC3=CC=CS3)C(=O)N12)C[N+]1C=CC=CC=1
O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12
["O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
29
1
100034
50-78-2
CC(=O)Oc1ccccc1C(O)=O
Aspirin
DTXSID5020108
DTXCID50108
CC(=O)OC1C=CC=CC=1C(O)=O
InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
BSYNRYMUTXBXSQ-UHFFFAOYSA-N
0
4707
HANSCH,C ET AL. (1995)
1.19
1
33
CC(=O)OC1C=CC=CC=1C(O)=O
CC(=O)Oc1ccccc1C(=O)O
["CC(=O)Oc1ccccc1C(=O)O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
33
1
100037
50-85-1
Cc1cc(O)c(cc1)C(O)=O
m-Cresotic acid
DTXSID30198166
DTXCID60120657
CC1=CC(O)=C(C=C1)C(O)=O
InChI=1S/C8H8O3/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
NJESAXZANHETJV-UHFFFAOYSA-N
0
4710
HANSCH,C ET AL. (1995)
2.99
1
36
CC1=CC(O)=C(C=C1)C(O)=O
Cc1ccc(C(=O)O)c(O)c1
["Cc1ccc(C(=O)O)c(O)c1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
36
1
100039
50-89-5
CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O
Thymidine
DTXSID5023661
DTXCID703661
CC1=CN(C2CC(O)C(CO)O2)C(=O)NC1=O
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)
IQFYYKKMVGJFEH-UHFFFAOYSA-N
0
4712
SANGSTER (1993)
-0.93
1
38
CC1=CN(C2CC(O)C(CO)O2)C(=O)NC1=O
Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O
["Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
38
1
100046
51-17-2
c1[nH]c2ccccc2[n]1
Benzimidazole
DTXSID8024573
DTXCID704573
C1NC2C=CC=CC=2N=1
InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)
HYZJCKYKOHLVJF-UHFFFAOYSA-N
0
4719
HANSCH,C ET AL. (1995)
1.32
1
45
C1NC2C=CC=CC=2N=1
c1ccc2[nH]cnc2c1
["c1ccc2[nH]cnc2c1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
45
1
100049
51-28-5
[O-][N+](=O)c1cc(ccc1O)[N+]([O-])=O
2,4-Dinitrophenol
DTXSID0020523
DTXCID80523
[O-][N+](=O)C1C=C(C=CC=1O)[N+]([O-])=O
InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
UFBJCMHMOXMLKC-UHFFFAOYSA-N
0
4722
HANSCH,C ET AL. (1995)
1.67
1
48
[O-][N+](=O)C1C=C(C=CC=1O)[N+]([O-])=O
O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
["O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
48
1
100069
52-31-3
CCC1(C2CCCCC=2)C(=O)NC(=O)NC1=O
Cyclobarbital
DTXSID9022865
DTXCID602865
CCC1(C2CCCCC=2)C(=O)NC(=O)NC1=O
InChI=1S/C12H16N2O3/c1-2-12(8-6-4-3-5-7-8)9(15)13-11(17)14-10(12)16/h6H,2-5,7H2,1H3,(H2,13,14,15,16,17)
WTYGAUXICFETTC-UHFFFAOYSA-N
0
4739
HANSCH,C ET AL. (1995)
1.77
1
65
CCC1(C2CCCCC=2)C(=O)NC(=O)NC1=O
CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O
["CCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
65
1
100072
52-44-8
O=C1NC(=O)C2(CCCCC2)C(=O)N1
2,4-Diazaspiro(5.5)undecane-1,3,5-trione
DTXSID10199954
DTXCID70122445
O=C1NC(=O)C2(CCCCC2)C(=O)N1
InChI=1S/C9H12N2O3/c12-6-9(4-2-1-3-5-9)7(13)11-8(14)10-6/h1-5H2,(H2,10,11,12,13,14)
NBLIVIWUPTWDMD-UHFFFAOYSA-N
0
4741
PRANKERD,RJ & MCKEOWN,RH (1992)
0.91
1
67
O=C1NC(=O)C2(CCCCC2)C(=O)N1
O=C1NC(=O)C2(CCCCC2)C(=O)N1
["O=C1NC(=O)C2(CCCCC2)C(=O)N1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
67
1
100077
52-68-6
COP(=O)(OC)C(O)C(Cl)(Cl)Cl
Trichlorfon
DTXSID0021389
DTXCID701389
COP(=O)(OC)C(O)C(Cl)(Cl)Cl
InChI=1S/C4H8Cl3O4P/c1-10-12(9,11-2)3(8)4(5,6)7/h3,8H,1-2H3
NFACJZMKEDPNKN-UHFFFAOYSA-N
0
4746|364071
HANSCH,C ET AL. (1995)|?
0.51
1
72
COP(=O)(OC)C(O)C(Cl)(Cl)Cl
COP(=O)(OC)C(O)C(Cl)(Cl)Cl
["COP(=O)(OC)C(O)C(Cl)(Cl)Cl"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
72
1
100083
53-06-5
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
Cortisone
DTXSID5022857
DTXCID102857
CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO
InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3
MFYSYFVPBJMHGN-UHFFFAOYSA-N
0
4751|363780
HANSCH,C ET AL. (1995)|?
1.47
1
77
CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO
CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO
["CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
77
1
100092
54-05-7
CC(CCCN(CC)CC)Nc1cc[n]c2cc(Cl)ccc21
Chloroquine
DTXSID2040446
DTXCID0020446
CC(CCCN(CC)CC)NC1C=CN=C2C=C(Cl)C=CC2=1
InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
WHTVZRBIWZFKQO-UHFFFAOYSA-N
0
4760
HANSCH,C ET AL. (1995)
4.63
1
86
CC(CCCN(CC)CC)NC1C=CN=C2C=C(Cl)C=CC2=1
CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12
["CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
86
1
100094
54-12-6|73-22-3
NC(Cc1c[nH]c2ccccc21)C(O)=O|N[C@@H](Cc1c[nH]c2ccccc21)C(O)=O
dl-Tryptophan
DTXSID0021418|DTXSID5021419
DTXCID401418|DTXCID801419
NC(CC1=CNC2=CC=CC=C21)C(O)=O
InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)
QIVBCDIJIAJPQS-UHFFFAOYSA-N
0
4762|4999
HANSCH,C ET AL. (1995)
-1.05
1
88
NC(CC1=CNC2=CC=CC=C21)C(O)=O
NC(Cc1c[nH]c2ccccc12)C(=O)O
["NC(Cc1c[nH]c2ccccc12)C(=O)O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
88
1
100096
54-21-7
[Na+].[O-]C(=O)c1ccccc1O
Sodium salicylate
DTXSID5021708
DTXCID701708
OC1=CC=CC=C1C(O)=O
InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)
YGSDEFSMJLZEOE-UHFFFAOYSA-N
[Na+]
110
4764
HANSCH,C ET AL. (1995)
-1.43
1
90
OC1=CC=CC=C1C(O)=O
O=C(O)c1ccccc1O
["O=C(O)c1ccccc1O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
90
1
100104
54-91-1
O=C(CCBr)N1CCN(CC1)C(=O)CCBr
Pipobroman
DTXSID7023485
DTXCID503485
O=C(CCBr)N1CCN(CC1)C(=O)CCBr
InChI=1S/C10H16Br2N2O2/c11-3-1-9(15)13-5-7-14(8-6-13)10(16)2-4-12/h1-8H2
NJBFOOCLYDNZJN-UHFFFAOYSA-N
0
4772
HANSCH,C ET AL. (1995)
0.42
1
98
O=C(CCBr)N1CCN(CC1)C(=O)CCBr
O=C(CCBr)N1CCN(C(=O)CCBr)CC1
["O=C(CCBr)N1CCN(C(=O)CCBr)CC1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
98
1
100111
55-56-1
N=C(NC(=N)NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)Nc1ccc(Cl)cc1
Chlorhexidine
DTXSID2033314
DTXCID0013314
N=C(NC(=N)NCCCCCCNC(=N)NC(=N)NC1C=CC(Cl)=CC=1)NC1C=CC(Cl)=CC=1
InChI=1S/C22H30Cl2N10/c23-15-5-9-17(10-6-15)31-21(27)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18/h5-12H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34)
GHXZTYHSJHQHIJ-UHFFFAOYSA-N
0
4779
HANSCH,C ET AL. (1995); ionized pH 5
0.08
1
105
N=C(NC(=N)NCCCCCCNC(=N)NC(=N)NC1C=CC(Cl)=CC=1)NC1C=CC(Cl)=CC=1
N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1
["N=C(NCCCCCCNC(=N)NC(=N)Nc1ccc(Cl)cc1)NC(=N)Nc1ccc(Cl)cc1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
105
1
100117
56-29-1
CN1C(O)=NC(=O)C(C)(C2CCCCC=2)C1=O
Hexobarbital
DTXSID9023122
DTXCID903122
CN1C(O)=NC(=O)C(C)(C2CCCCC=2)C1=O
InChI=1S/C12H16N2O3/c1-12(8-6-4-3-5-7-8)9(15)13-11(17)14(2)10(12)16/h6H,3-5,7H2,1-2H3,(H,13,15,17)
UYXAWHWODHRRMR-UHFFFAOYSA-N
0
4785
SANGSTER (1994)
1.98
1
111
CN1C(O)=NC(=O)C(C)(C2CCCCC=2)C1=O
CN1C(=O)C(C)(C2=CCCCC2)C(=O)N=C1O
["CN1C(=O)C(C)(C2=CCCCC2)C(=O)N=C1O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
111
1
100118
56-34-8
[Cl-].CC[N+](CC)(CC)CC
Tetraethylammonium chloride
DTXSID6041137
DTXCID4021137
CC[N+](CC)(CC)CC
InChI=1S/C8H20N/c1-5-9(6-2,7-3)8-4/h5-8H2,1-4H3/q+1
CBXCPBUEXACCNR-UHFFFAOYSA-N
[Cl-]
170
4786
KIMURA,R ET AL. (1991)
-3.15
1
112
CC[N+](CC)(CC)CC
CC[N+](CC)(CC)CC
["CC[N+](CC)(CC)CC"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
112
1
100122
302-84-1
NC(CO)C(O)=O
D-Serine
DTXSID70859325
DTXCID20202802
NC(CO)C(O)=O
InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
MTCFGRXMJLQNBG-UHFFFAOYSA-N
0
4790
HANSCH,C ET AL. (1995)
-3.07
1
116
NC(CO)C(O)=O
NC(CO)C(=O)O
["NC(CO)C(=O)O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
116
1
100127
56-55-3
c1c2c3ccccc3ccc2cc2ccccc21
Benz(a)anthracene
DTXSID5023902
DTXCID903902
C1=C2C3C=CC=CC=3C=CC2=CC2C=CC=CC=21
InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H
DXBHBZVCASKNBY-UHFFFAOYSA-N
0
4795|363491
WANG,L ET AL. (1986)|?
5.6
1
121
C1=C2C3C=CC=CC=3C=CC2=CC2C=CC=CC=21
c1ccc2cc3c(ccc4ccccc43)cc2c1
["c1ccc2cc3c(ccc4ccccc43)cc2c1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
121
1
100132
56-84-8
N[C@@H](CC(O)=O)C(O)=O
L-Aspartic acid
DTXSID7022621
DTXCID402621
NC(CC(O)=O)C(O)=O
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)
CKLJMWTZIZZHCS-UHFFFAOYSA-N
0
4800
CHMELIK,J ET AL. (1991)
-3.89
1
126
NC(CC(O)=O)C(O)=O
NC(CC(=O)O)C(=O)O
["NC(CC(=O)O)C(=O)O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
126
1
100144
57-24-9
O=C1C[C@@H]2OCC=C3C[N@@]4CC[C@]56[C@H]([C@H]2[C@H]3C[C@@H]54)N1c1ccccc61
Strychnine
DTXSID6023600
DTXCID503600
O=C1CC2OCC=C3CN4CCC56C(C2C3CC54)N1C1C=CC=CC6=1
InChI=1S/C21H22N2O2/c24-18-10-16-19-13-9-17-21(6-7-22(17)11-12(13)5-8-25-16)14-3-1-2-4-15(14)23(18)20(19)21/h1-5,13,16-17,19-20H,6-11H2
QMGVPVSNSZLJIA-UHFFFAOYSA-N
0
4811
HANSCH,C ET AL. (1995)
1.93
1
137
O=C1CC2OCC=C3CN4CCC56C(C2C3CC54)N1C1C=CC=CC6=1
O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46
["O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
137
1
100161
57-96-5
O=S(CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O)c1ccccc1
Sulfinpyrazone
DTXSID0023618
DTXCID003618
O=S(CCC1C(=O)N(C2C=CC=CC=2)N(C2C=CC=CC=2)C1=O)C1C=CC=CC=1
InChI=1S/C23H20N2O3S/c26-22-21(16-17-29(28)20-14-8-3-9-15-20)23(27)25(19-12-6-2-7-13-19)24(22)18-10-4-1-5-11-18/h1-15,21H,16-17H2
MBGGBVCUIVRRBF-UHFFFAOYSA-N
0
4828
HANSCH,C ET AL. (1995)
2.3
1
154
O=S(CCC1C(=O)N(C2C=CC=CC=2)N(C2C=CC=CC=2)C1=O)C1C=CC=CC=1
O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1
["O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
154
1
100163
58-00-4
CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
Apomorphine
DTXSID8022614
DTXCID302614
CN1CCC2=CC=CC3C4=C(CC1C2=3)C=CC(O)=C4O
InChI=1S/C17H17NO2/c1-18-8-7-10-3-2-4-12-15(10)13(18)9-11-5-6-14(19)17(20)16(11)12/h2-6,13,19-20H,7-9H2,1H3
VMWNQDUVQKEIOC-UHFFFAOYSA-N
0
4830
HANSCH,C ET AL. (1995)
2.3
1
156
CN1CCC2=CC=CC3C4=C(CC1C2=3)C=CC(O)=C4O
CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3
["CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
156
1
100171
58-27-5
CC1=CC(=O)c2ccccc2C1=O
Menadione
DTXSID4021715
DTXCID801715
CC1=CC(=O)C2C=CC=CC=2C1=O
InChI=1S/C11H8O2/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13/h2-6H,1H3
MJVAVZPDRWSRRC-UHFFFAOYSA-N
0
4838|363792
HANSCH,C ET AL. (1995)|?
2.2
1
164
CC1=CC(=O)C2C=CC=CC=2C1=O
CC1=CC(=O)c2ccccc2C1=O
["CC1=CC(=O)c2ccccc2C1=O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
164
1
100172
58-37-7
CN(C)CC(CN1c2ccccc2Sc2ccccc12)N(C)C
DTXSID00861592
DTXCID60810501
CN(C)CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3
YZQNFFLGIYEXMM-UHFFFAOYSA-N
0
4839
HANSCH,C ET AL. (1995)
4.76
1
165
CN(C)CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C
CN(C)CC(CN1c2ccccc2Sc2ccccc21)N(C)C
["CN(C)CC(CN1c2ccccc2Sc2ccccc21)N(C)C"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
165
1
100176
58-55-9
CN1C(=O)c2[nH]c[n]c2N(C)C1=O
Theophylline
DTXSID5021336
DTXCID001336
CN1C(=O)C2NC=NC=2N(C)C1=O
InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9)
ZFXYFBGIUFBOJW-UHFFFAOYSA-N
0
4842|14511
HANSCH,C ET AL. (1995)
-0.02
1
168
CN1C(=O)C2NC=NC=2N(C)C1=O
Cn1c(=O)c2[nH]cnc2n(C)c1=O
["Cn1c(=O)c2[nH]cnc2n(C)c1=O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
168
1
100182
58-89-9|319-84-6|319-85-7|319-86-8
Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl|Cl[C@@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl|Cl[C@@H]1[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl|Cl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl
Lindane|delta-Hexachlorocyclohexane
DTXSID2020686|DTXSID2020684|DTXSID7020685|DTXSID5024134
DTXCID40196532|DTXCID00196533|DTXCID20196535|DTXCID60196534
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
InChI=1S/C6H6Cl6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-6H
JLYXXMFPNIAWKQ-UHFFFAOYSA-N
0
4847|6386|6387|6388|363623|363632
HANSCH,C ET AL. (1995)|?
3.7200000000000006
1
173
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl
["ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
173
1
100183
58-90-2
Oc1c(Cl)cc(Cl)c(Cl)c1Cl
2,3,4,6-Tetrachlorophenol
DTXSID9021716
DTXCID201716
OC1C(Cl)=CC(Cl)=C(Cl)C=1Cl
InChI=1S/C6H2Cl4O/c7-2-1-3(8)6(11)5(10)4(2)9/h1,11H
VGVRPFIJEJYOFN-UHFFFAOYSA-N
0
4848
HANSCH,C ET AL. (1995)
4.45
1
174
OC1C(Cl)=CC(Cl)=C(Cl)C=1Cl
Oc1c(Cl)cc(Cl)c(Cl)c1Cl
["Oc1c(Cl)cc(Cl)c(Cl)c1Cl"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
174
1
100188
59-07-4
CCOc1cc(N)ccc1C(O)=O
2-Ethoxy-4-aminobenzoic acid
DTXSID30436414
DTXCID10387238
CCOC1C=C(N)C=CC=1C(O)=O
InChI=1S/C9H11NO3/c1-2-13-8-5-6(10)3-4-7(8)9(11)12/h3-5H,2,10H2,1H3,(H,11,12)
FHMHTWLZOLQIFY-UHFFFAOYSA-N
0
4853
HANSCH,C ET AL. (1995)
0.99
1
179
CCOC1C=C(N)C=CC=1C(O)=O
CCOc1cc(N)ccc1C(=O)O
["CCOc1cc(N)ccc1C(=O)O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
179
1
100201
59-66-5
CC(=O)Nc1[n][n]c([s]1)S(N)(=O)=O
Acetazolamide
DTXSID7022544
DTXCID002544
CC(=O)NC1=NN=C(S1)S(N)(=O)=O
InChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
BZKPWHYZMXOIDC-UHFFFAOYSA-N
0
4866
HANSCH,C ET AL. (1995)
-0.26
1
192
CC(=O)NC1=NN=C(S1)S(N)(=O)=O
CC(=O)Nc1nnc(S(N)(=O)=O)s1
["CC(=O)Nc1nnc(S(N)(=O)=O)s1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
192
1
100204
59-89-2
O=NN1CCOCC1
N-Nitrosomorpholine
DTXSID4021056
DTXCID001056
O=NN1CCOCC1
InChI=1S/C4H8N2O2/c7-5-6-1-3-8-4-2-6/h1-4H2
ZKXDGKXYMTYWTB-UHFFFAOYSA-N
0
4869
HANSCH,C ET AL. (1995)
-0.44
1
195
O=NN1CCOCC1
O=NN1CCOCC1
["O=NN1CCOCC1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
195
1
100207
60-09-3
Nc1ccc(cc1)/N=N/c1ccccc1
4-Aminoazobenzene
DTXSID6024460
DTXCID004460
NC1C=CC(=CC=1)N=NC1C=CC=CC=1
InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2
QPQKUYVSJWQSDY-UHFFFAOYSA-N
0
4872
HANSCH,C ET AL. (1995)
3.41
1
198
NC1C=CC(=CC=1)N=NC1C=CC=CC=1
Nc1ccc(N=Nc2ccccc2)cc1
["Nc1ccc(N=Nc2ccccc2)cc1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
198
1
100208
60-11-7
CN(C)c1ccc(cc1)N=Nc1ccccc1
4-(Dimethylamino)azobenzene
DTXSID5020491
DTXCID50491
CN(C)C1C=CC(=CC=1)N=NC1C=CC=CC=1
InChI=1S/C14H15N3/c1-17(2)14-10-8-13(9-11-14)16-15-12-6-4-3-5-7-12/h3-11H,1-2H3
JCYPECIVGRXBMO-UHFFFAOYSA-N
0
4873
HANSCH,C ET AL. (1995)
4.58
1
199
CN(C)C1C=CC(=CC=1)N=NC1C=CC=CC=1
CN(C)c1ccc(N=Nc2ccccc2)cc1
["CN(C)c1ccc(N=Nc2ccccc2)cc1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
199
1
100209
60-12-8
OCCc1ccccc1
2-Phenylethanol
DTXSID9026342
DTXCID206342
OCCC1C=CC=CC=1
InChI=1S/C8H10O/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2
WRMNZCZEMHIOCP-UHFFFAOYSA-N
0
4874|364031
HANSCH,C ET AL. (1995)|?
1.36
1
200
OCCC1C=CC=CC=1
OCCc1ccccc1
["OCCc1ccccc1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
200
1
100219
60-54-8
C[C@]1(O)[C@H]2C[C@H]3[C@@H](C(O)=C(C(N)=O)C(=O)[C@@]3(O)C(O)=C2C(=O)c2c1cccc2O)N(C)C
Tetracycline
DTXSID7023645
DTXCID703645
CC1(O)C2CC3C(C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C2C(=O)C2C1=CC=CC=2O)N(C)C
InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,13-15,25,31-32H,7H2,1-3H3,(H2,23,30)
MUHBBHLZPHKTTR-UHFFFAOYSA-N
0
4884
HANSCH,C ET AL. (1995)
-1.3
1
210
CC1(O)C2CC3C(C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C2C(=O)C2C1=CC=CC=2O)N(C)C
CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12
["CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
210
1
100229
61-33-6
CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(O)=O
Penicillin G
DTXSID5046934
DTXCID3026934
CC1(C)SC2C(NC(=O)CC3C=CC=CC=3)C(=O)N2C1C(O)=O
InChI=1S/C16H18N2O4S/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)
JGSARLDLIJGVTE-UHFFFAOYSA-N
0
4893
HANSCH,C ET AL. (1995)
1.83
1
219
CC1(C)SC2C(NC(=O)CC3C=CC=CC=3)C(=O)N2C1C(O)=O
CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O
["CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(=O)O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
219
1
100231
61-57-4
[O-][N+](=O)c1c[n]c([s]1)N1CCNC1=O
Niridazole
DTXSID6045244
DTXCID4025244
[O-][N+](=O)C1=CN=C(S1)N1CCNC1=O
InChI=1S/C6H6N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11)
RDXLYGJSWZYTFJ-UHFFFAOYSA-N
0
4895
HANSCH,C ET AL. (1995)
0.95
1
221
[O-][N+](=O)C1=CN=C(S1)N1CCNC1=O
O=C1NCCN1c1ncc([N+](=O)[O-])s1
["O=C1NCCN1c1ncc([N+](=O)[O-])s1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
221
1
100233
61-72-3
Cc1o[n]c(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@H](C(O)=O)N2C1=O)-c1ccccc1Cl
Cloxacillin
DTXSID5022853
DTXCID502853
CC1ON=C(C=1C(=O)NC1C2SC(C)(C)C(C(O)=O)N2C1=O)C1=CC=CC=C1Cl
InChI=1S/C19H18ClN3O5S/c1-8-11(12(22-28-8)9-6-4-5-7-10(9)20)15(24)21-13-16(25)23-14(18(26)27)19(2,3)29-17(13)23/h4-7,13-14,17H,1-3H3,(H,21,24)(H,26,27)
LQOLIRLGBULYKD-UHFFFAOYSA-N
0
4897
SANGSTER (1994)
2.48
1
223
CC1ON=C(C=1C(=O)NC1C2SC(C)(C)C(C(O)=O)N2C1=O)C1=CC=CC=C1Cl
Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O
["Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
223
1
100237
61-82-5
Nc1[n]c[nH][n]1
Amitrole
DTXSID0020076
DTXCID9076
NC1N=CNN=1
InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
KLSJWNVTNUYHDU-UHFFFAOYSA-N
0
4900|364104
TOMLIN,C (2003)|?
-0.9199999999999999
1
226
NC1N=CNN=1
Nc1nc[nH]n1
["Nc1nc[nH]n1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
226
1
100242
62-44-2
CC(=O)Nc1ccc(cc1)OCC
Phenacetin
DTXSID1021116
DTXCID001116
CC(=O)NC1C=CC(=CC=1)OCC
InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)
CPJSUEIXXCENMM-UHFFFAOYSA-N
0
4903|363867
NAKAGAWA,Y ET AL. (1992)|?
1.58
1
229
CC(=O)NC1C=CC(=CC=1)OCC
CCOc1ccc(NC(C)=O)cc1
["CCOc1ccc(NC(C)=O)cc1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
229
1
100244
62-55-5
CC(N)=S
Thioacetamide
DTXSID9021340
DTXCID901340
CC(N)=S
InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)
YUKQRDCYNOVPGJ-UHFFFAOYSA-N
0
4905
HANSCH,C ET AL. (1995)
-0.26
1
231
CC(N)=S
CC(N)=S
["CC(N)=S"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
231
1
100246
62-67-9
C=CCN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O
Nalorphine
DTXSID3023348
DTXCID303348
C=CCN1CCC23C4OC5C2=C(CC1C3C=CC4O)C=CC=5O
InChI=1S/C19H21NO3/c1-2-8-20-9-7-19-12-4-6-15(22)18(19)23-17-14(21)5-3-11(16(17)19)10-13(12)20/h2-6,12-13,15,18,21-22H,1,7-10H2
UIQMVEYFGZJHCZ-UHFFFAOYSA-N
0
4907
HANSCH,C ET AL. (1995)
1.86
1
233
C=CCN1CCC23C4OC5C2=C(CC1C3C=CC4O)C=CC=5O
C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5
["C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
233
1
100247
62-73-7
COP(=O)(OC=C(Cl)Cl)OC
Dichlorvos
DTXSID5020449
DTXCID90449
COP(=O)(OC=C(Cl)Cl)OC
InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3
OEBRKCOSUFCWJD-UHFFFAOYSA-N
0
4908
HANSCH,C ET AL. (1995)
1.43
1
234
COP(=O)(OC=C(Cl)Cl)OC
COP(=O)(OC)OC=C(Cl)Cl
["COP(=O)(OC)OC=C(Cl)Cl"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
234
1
100269
64-86-8
CC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2C2=CC=C(OC)C(=O)C=C21
Colchicine
DTXSID5024845
DTXCID204845
CC(=O)NC1CCC2C=C(OC)C(OC)=C(OC)C=2C2=CC=C(OC)C(=O)C=C21
InChI=1S/C22H25NO6/c1-12(24)23-16-8-6-13-10-19(27-3)21(28-4)22(29-5)20(13)14-7-9-18(26-2)17(25)11-15(14)16/h7,9-11,16H,6,8H2,1-5H3,(H,23,24)
IAKHMKGGTNLKSZ-UHFFFAOYSA-N
0
4930
HANSCH,C ET AL. (1995)
1.3
1
255
CC(=O)NC1CCC2C=C(OC)C(OC)=C(OC)C=2C2=CC=C(OC)C(=O)C=C21
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
["COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
255
1
100271
65-45-2
NC(=O)c1ccccc1O
Salicylamide
DTXSID3021726
DTXCID501726
NC(=O)C1=CC=CC=C1O
InChI=1S/C7H7NO2/c8-7(10)5-3-1-2-4-6(5)9/h1-4,9H,(H2,8,10)
SKZKKFZAGNVIMN-UHFFFAOYSA-N
0
4932
HANSCH,C ET AL. (1995)
1.28
1
257
NC(=O)C1=CC=CC=C1O
NC(=O)c1ccccc1O
["NC(=O)c1ccccc1O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
257
1
100273
65-49-6
Nc1cc(O)c(cc1)C(O)=O
Aminosalicylic acid
DTXSID2022591
DTXCID302591
NC1C=C(O)C(=CC=1)C(O)=O
InChI=1S/C7H7NO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,8H2,(H,10,11)
WUBBRNOQWQTFEX-UHFFFAOYSA-N
0
4934
SANGSTER (1994)
0.89
1
259
NC1C=C(O)C(=CC=1)C(O)=O
Nc1ccc(C(=O)O)c(O)c1
["Nc1ccc(C(=O)O)c(O)c1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
259
1
100276
65-86-1
Oc1[n]c(cc(O)[n]1)C(O)=O
Orotic acid
DTXSID0025814
DTXCID005814
OC1N=C(O)C=C(N=1)C(O)=O
InChI=1S/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)
PXQPEWDEAKTCGB-UHFFFAOYSA-N
0
4937
SANGSTER (1994)
-0.83
1
262
OC1N=C(O)C=C(N=1)C(O)=O
O=C(O)c1cc(O)nc(O)n1
["O=C(O)c1cc(O)nc(O)n1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
262
1
100284
66-81-9
C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)NC(=O)C2)C(=O)[C@@H](C)C1
Cycloheximide
DTXSID6024882
DTXCID204882
CC1CC(C(O)CC2CC(=O)NC(=O)C2)C(=O)C(C)C1
InChI=1S/C15H23NO4/c1-8-3-9(2)15(20)11(4-8)12(17)5-10-6-13(18)16-14(19)7-10/h8-12,17H,3-7H2,1-2H3,(H,16,18,19)
YPHMISFOHDHNIV-UHFFFAOYSA-N
0
4944
HANSCH,C ET AL. (1995)
0.55
1
269
CC1CC(C(O)CC2CC(=O)NC(=O)C2)C(=O)C(C)C1
CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1
["CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
269
1
100298
67-78-7
C[C@]12C=CC(=O)C=C1CC[C@H]1[C@@H]3C[C@@H](OC(C)=O)[C@](O)(C(=O)COC(C)=O)[C@@]3(C)C[C@H](O)[C@]21F
Triamcinolone diacetate
DTXSID0048713
DTXCID3028639
CC12C=CC(=O)C=C1CCC1C3CC(OC(C)=O)C(O)(C(=O)COC(C)=O)C3(C)CC(O)C21F
InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3
XGMPVBXKDAHORN-UHFFFAOYSA-N
0
4958
HANSCH,C ET AL. (1995)
1.92
1
283
CC12C=CC(=O)C=C1CCC1C3CC(OC(C)=O)C(O)(C(=O)COC(C)=O)C3(C)CC(O)C21F
CC(=O)OCC(=O)C1(O)C(OC(C)=O)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
["CC(=O)OCC(=O)C1(O)C(OC(C)=O)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
283
1
100304
68-35-9
Nc1ccc(cc1)S(=O)(=O)Nc1[n]ccc[n]1
Sulfadiazine
DTXSID7044130
DTXCID5024130
NC1C=CC(=CC=1)S(=O)(=O)NC1N=CC=CN=1
InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)
SEEPANYCNGTZFQ-UHFFFAOYSA-N
0
4963
HANSCH,C ET AL. (1995)
-0.09
1
288
NC1C=CC(=CC=1)S(=O)(=O)NC1N=CC=CN=1
Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
["Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
288
1
100307
68-94-0
O=C1NC=Nc2[n]c[nH]c21
Hypoxanthine
DTXSID8045983
DTXCID6025983
O=C1NC=NC2N=CNC=21
InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10)
FDGQSTZJBFJUBT-UHFFFAOYSA-N
0
4966
HANSCH,C ET AL. (1995)
-1.11
1
291
O=C1NC=NC2N=CNC=21
O=c1[nH]cnc2nc[nH]c12
["O=c1[nH]cnc2nc[nH]c12"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
291
1
100319
616-07-9
NCCCC(N)C(O)=O
DTXSID00860383
DTXCID40197342
NCCCC(N)C(O)=O
InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)
AHLPHDHHMVZTML-UHFFFAOYSA-N
0
4977
SANGSTER (1994)
-4.22
1
301
NCCCC(N)C(O)=O
NCCCC(N)C(=O)O
["NCCCC(N)C(=O)O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
301
1
100321
3130-87-8
NC(=O)CC(N)C(O)=O
DL-Asparagine
DTXSID30859927
DTXCID90197276
NC(=O)CC(N)C(O)=O
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)
DCXYFEDJOCDNAF-UHFFFAOYSA-N
0
4979
CHMELIK,J ET AL. (1991)
-3.82
1
303
NC(=O)CC(N)C(O)=O
NC(=O)CC(N)C(=O)O
["NC(=O)CC(N)C(=O)O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
303
1
100329
71-41-0
CCCCCO
1-Pentanol
DTXSID6021741
DTXCID101741
CCCCCO
InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3
AMQJEAYHLZJPGS-UHFFFAOYSA-N
0
4987|364044
SANGSTER (1994)|?
1.5350000000000001
1
311
CCCCCO
CCCCCO
["CCCCCO"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
311
1
100334
72-14-0
Nc1ccc(cc1)S(=O)(=O)Nc1[n]cc[s]1
Sulfathiazole
DTXSID8026068
DTXCID606068
NC1C=CC(=CC=1)S(=O)(=O)NC1=NC=CS1
InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)
JNMRHUJNCSQMMB-UHFFFAOYSA-N
0
4991
HANSCH,C ET AL. (1995)
0.05
1
315
NC1C=CC(=CC=1)S(=O)(=O)NC1=NC=CS1
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1
["Nc1ccc(S(=O)(=O)Nc2nccs2)cc1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
315
1
100336
72-19-5
C[C@@H](O)[C@H](N)C(O)=O
L-Threonine
DTXSID2046412
DTXCID0026412
CC(O)C(N)C(O)=O
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
AYFVYJQAPQTCCC-UHFFFAOYSA-N
0
4993
HANSCH,C ET AL. (1995)
-2.94
1
317
CC(O)C(N)C(O)=O
CC(O)C(N)C(=O)O
["CC(O)C(N)C(=O)O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
317
1
100338
72-43-5
COc1ccc(cc1)C(c1ccc(cc1)OC)C(Cl)(Cl)Cl
Methoxychlor
DTXSID9020827
DTXCID30827
COC1C=CC(=CC=1)C(C1C=CC(=CC=1)OC)C(Cl)(Cl)Cl
InChI=1S/C16H15Cl3O2/c1-20-13-7-3-11(4-8-13)15(16(17,18)19)12-5-9-14(21-2)10-6-12/h3-10,15H,1-2H3
IAKOZHOLGAGEJT-UHFFFAOYSA-N
0
4995|363512
HANSCH,C ET AL. (1995)|?
5.08
1
318
COC1C=CC(=CC=1)C(C1C=CC(=CC=1)OC)C(Cl)(Cl)Cl
COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1
["COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
318
1
100352
74-85-1
C=C
Ethylene
DTXSID1026378
DTXCID605931
C=C
InChI=1S/C2H4/c1-2/h1-2H2
VGGSQFUCUMXWEO-UHFFFAOYSA-N
0
5008|364059
HANSCH,C ET AL. (1995)|?
1.13
1
330
C=C
C=C
["C=C"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
330
1
100357
74-90-8
C#N
Hydrogen cyanide
DTXSID9024148
DTXCID004148
C#N
InChI=1S/CHN/c1-2/h1H
LELOWRISYMNNSU-UHFFFAOYSA-N
0
5013
HANSCH,C ET AL. (1995)
-0.25
1
335
C#N
C#N
["C#N"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
335
1
100359
74-96-4
CCBr
Bromoethane
DTXSID6020199
DTXCID60199
CCBr
InChI=1S/C2H5Br/c1-2-3/h2H2,1H3
RDHPKYGYEGBMSE-UHFFFAOYSA-N
0
5015|364003
HANSCH,C ET AL. (1995)|?
1.61
1
337
CCBr
CCBr
["CCBr"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
337
1
100363
75-00-3
CCCl
Chloroethane
DTXSID1020302
DTXCID90302
CCCl
InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3
HRYZWHHZPQKTII-UHFFFAOYSA-N
0
5019|364005
HANSCH,C ET AL. (1995)|?
1.43
1
341
CCCl
CCCl
["CCCl"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
341
1
100367
75-07-0
CC=O
Acetaldehyde
DTXSID5039224
DTXCID202
CC=O
InChI=1S/C2H4O/c1-2-3/h2H,1H3
IKHGUXGNUITLKF-UHFFFAOYSA-N
0
5023
TSCATS
-0.34
1
345
CC=O
CC=O
["CC=O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
345
1
100371
75-12-7
NC=O
Formamide
DTXSID8025337
DTXCID805337
NC=O
InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)
ZHNUHDYFZUAESO-UHFFFAOYSA-N
0
5027
HANSCH,C ET AL. (1995)
-1.51
1
349
NC=O
NC=O
["NC=O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
349
1
100378
75-28-5
CC(C)C
Isobutane
DTXSID1026401
DTXCID806401
CC(C)C
InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3
NNPPMTNAJDCUHE-UHFFFAOYSA-N
0
5034|363842
HANSCH,C ET AL. (1995)|?
2.76
1
356
CC(C)C
CC(C)C
["CC(C)C"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
356
1
100388
75-46-7
FC(F)F
Trifluoromethane
DTXSID0026410
DTXCID706410
FC(F)F
InChI=1S/CHF3/c2-1(3)4/h1H
XPDWGBQVDMORPB-UHFFFAOYSA-N
0
5044
HANSCH,C ET AL. (1995)
0.64
1
366
FC(F)F
FC(F)F
["FC(F)F"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
366
1
100394
75-65-0
CC(C)(C)O
tert-Butyl alcohol
DTXSID8020204
DTXCID40204
CC(C)(C)O
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3
DKGAVHZHDRPRBM-UHFFFAOYSA-N
0
5050|364110
HANSCH,C ET AL. (1995)|?
0.35
1
372
CC(C)(C)O
CC(C)(C)O
["CC(C)(C)O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
372
1
100396
75-71-8
FC(F)(Cl)Cl
Dichlorodifluoromethane
DTXSID6020436
DTXCID80436
FC(F)(Cl)Cl
InChI=1S/CCl2F2/c2-1(3,4)5
PXBRQCKWGAHEHS-UHFFFAOYSA-N
0
5052|363909
HANSCH,C ET AL. (1995)|?
2.16
1
374
FC(F)(Cl)Cl
FC(F)(Cl)Cl
["FC(F)(Cl)Cl"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
374
1
100398
75-73-0
FC(F)(F)F
Carbon tetrafluoride
DTXSID2041757
DTXCID0021757
FC(F)(F)F
InChI=1S/CF4/c2-1(3,4)5
TXEYQDLBPFQVAA-UHFFFAOYSA-N
0
5054|356715|363706
HANSCH,C ET AL. (1995)|?
1.18
1
376
FC(F)(F)F
FC(F)(F)F
["FC(F)(F)F"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
376
1
100409
75-99-0
CC(Cl)(Cl)C(O)=O
Dalapon
DTXSID2021575
DTXCID201575
CC(Cl)(Cl)C(O)=O
InChI=1S/C3H4Cl2O2/c1-3(4,5)2(6)7/h1H3,(H,6,7)
NDUPDOJHUQKPAG-UHFFFAOYSA-N
0
5064
HANSCH,C ET AL. (1995)
0.78
1
386
CC(Cl)(Cl)C(O)=O
CC(Cl)(Cl)C(=O)O
["CC(Cl)(Cl)C(=O)O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
386
1
100411
76-03-9
OC(=O)C(Cl)(Cl)Cl
Trichloroacetic acid
DTXSID1021378
DTXCID001378
OC(=O)C(Cl)(Cl)Cl
InChI=1S/C2HCl3O2/c3-2(4,5)1(6)7/h(H,6,7)
YNJBWRMUSHSURL-UHFFFAOYSA-N
0
5066
HANSCH,C ET AL. (1995)
1.33
1
388
OC(=O)C(Cl)(Cl)Cl
O=C(O)C(Cl)(Cl)Cl
["O=C(O)C(Cl)(Cl)Cl"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
388
1
100413
76-13-1
FC(F)(Cl)C(F)(Cl)Cl
1,1,2-Trichloro-1,2,2-trifluoroethane
DTXSID6021377
DTXCID601377
FC(F)(Cl)C(F)(Cl)Cl
InChI=1S/C2Cl3F3/c3-1(4,6)2(5,7)8
AJDIZQLSFPQPEY-UHFFFAOYSA-N
0
5068|356717|363788
HANSCH,C ET AL. (1995)|?
3.1599999999999997
1
390
FC(F)(Cl)C(F)(Cl)Cl
FC(F)(Cl)C(F)(Cl)Cl
["FC(F)(Cl)C(F)(Cl)Cl"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
390
1
100414
76-14-2
FC(F)(Cl)C(F)(F)Cl
1,2-Dichloro-1,1,2,2-tetrafluoroethane
DTXSID8026434
DTXCID906434
FC(F)(Cl)C(F)(F)Cl
InChI=1S/C2Cl2F4/c3-1(5,6)2(4,7)8
DDMOUSALMHHKOS-UHFFFAOYSA-N
0
5069|356718|363819
HANSCH,C ET AL. (1995)|?
2.82
1
391
FC(F)(Cl)C(F)(F)Cl
FC(F)(Cl)C(F)(F)Cl
["FC(F)(Cl)C(F)(F)Cl"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
391
1
100424
76-73-3
CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
Secobarbital
DTXSID6044145
DTXCID4024145
CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)
KQPKPCNLIDLUMF-UHFFFAOYSA-N
0
5078
HANSCH,C ET AL. (1995)
1.97
1
400
CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O
["C=CCC1(C(C)CCC)C(=O)NC(=O)NC1=O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
400
1
100426
76-75-5
CCC1(C(C)CCC)C(=O)NC(S)=NC1=O
Thiopental
DTXSID1023653
DTXCID203653
CCC1(C(C)CCC)C(=O)NC(S)=NC1=O
InChI=1S/C11H18N2O2S/c1-4-6-7(3)11(5-2)8(14)12-10(16)13-9(11)15/h7H,4-6H2,1-3H3,(H2,12,13,14,15,16)
IUJDSEJGGMCXSG-UHFFFAOYSA-N
0
5080|363744
HANSCH,C ET AL. (1995)|?
2.85
1
402
CCC1(C(C)CCC)C(=O)NC(S)=NC1=O
CCCC(C)C1(CC)C(=O)N=C(S)NC1=O
["CCCC(C)C1(CC)C(=O)N=C(S)NC1=O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
402
1
100427
76-76-6
CCC1(C(C)C)C(=O)NC(=O)NC1=O
Probarbital
DTXSID30226897
DTXCID60149388
CCC1(C(C)C)C(=O)NC(=O)NC1=O
InChI=1S/C9H14N2O3/c1-4-9(5(2)3)6(12)10-8(14)11-7(9)13/h5H,4H2,1-3H3,(H2,10,11,12,13,14)
HHLXJTDUHFBYAU-UHFFFAOYSA-N
0
5081
HANSCH,C ET AL. (1995)
0.97
1
403
CCC1(C(C)C)C(=O)NC(=O)NC1=O
CCC1(C(C)C)C(=O)NC(=O)NC1=O
["CCC1(C(C)C)C(=O)NC(=O)NC1=O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
403
1
100433
76-99-3
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
Methadone
DTXSID7023273
DTXCID003273
CCC(=O)C(CC(C)N(C)C)(C1C=CC=CC=1)C1C=CC=CC=1
InChI=1S/C21H27NO/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17H,5,16H2,1-4H3
USSIQXCVUWKGNF-UHFFFAOYSA-N
0
5086
HANSCH,C ET AL. (1995)
3.93
1
408
CCC(=O)C(CC(C)N(C)C)(C1C=CC=CC=1)C1C=CC=CC=1
CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
["CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
408
1
100434
77-02-1
CC(C)C1(CC=C)C(=O)NC(=O)NC1=O
Aprobarbital
DTXSID8022616
DTXCID102616
CC(C)C1(CC=C)C(=O)NC(=O)NC1=O
InChI=1S/C10H14N2O3/c1-4-5-10(6(2)3)7(13)11-9(15)12-8(10)14/h4,6H,1,5H2,2-3H3,(H2,11,12,13,14,15)
UORJNBVJVRLXMQ-UHFFFAOYSA-N
0
5087
HANSCH,C ET AL. (1995)
1.15
1
409
CC(C)C1(CC=C)C(=O)NC(=O)NC1=O
C=CCC1(C(C)C)C(=O)NC(=O)NC1=O
["C=CCC1(C(C)C)C(=O)NC(=O)NC1=O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
409
1
100437
77-09-8
Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1
Phenolphthalein
DTXSID0021125
DTXCID901125
OC1C=CC(=CC=1)C1(OC(=O)C2C=CC=CC1=2)C1C=CC(O)=CC=1
InChI=1S/C20H14O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-12,21-22H
KJFMBFZCATUALV-UHFFFAOYSA-N
0
5090
SANGSTER (2010); avg
2.89
1
412
OC1C=CC(=CC=1)C1(OC(=O)C2C=CC=CC1=2)C1C=CC(O)=CC=1
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21
["O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
412
1
100444
77-32-7
CCC1(CC)C(=O)NC(=S)NC1=O
Thiobarbital
DTXSID40227810
DTXCID90150301
CCC1(CC)C(=O)NC(=S)NC1=O
InChI=1S/C8H12N2O2S/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)
QGVNJRROSLYGKF-UHFFFAOYSA-N
0
5097
WONG,O & MCKEOWN,RH (1988)
1.5
1
419
CCC1(CC)C(=O)NC(=S)NC1=O
CCC1(CC)C(=O)NC(=S)NC1=O
["CCC1(CC)C(=O)NC(=S)NC1=O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
419
1
100448
77-65-6
CCC(Br)(CC)C(=O)NC(N)=O
Carbromal
DTXSID8020252
DTXCID80252
CCC(Br)(CC)C(=O)NC(N)=O
InChI=1S/C7H13BrN2O2/c1-3-7(8,4-2)5(11)10-6(9)12/h3-4H2,1-2H3,(H3,9,10,11,12)
OPNPQXLQERQBBV-UHFFFAOYSA-N
0
5100|363827
HANSCH,C ET AL. (1995)|?
1.54
1
422
CCC(Br)(CC)C(=O)NC(N)=O
CCC(Br)(CC)C(=O)NC(N)=O
["CCC(Br)(CC)C(=O)NC(N)=O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
422
1
100452
77-92-9
OC(=O)C(O)(CC(O)=O)CC(O)=O
Citric acid
DTXSID3020332
DTXCID50332
OC(=O)C(O)(CC(O)=O)CC(O)=O
InChI=1S/C6H8O7/c7-3(8)1-6(13,5(11)12)2-4(9)10/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
KRKNYBCHXYNGOX-UHFFFAOYSA-N
0
5104
AVDEEF,A (1997)
-1.64
1
426
OC(=O)C(O)(CC(O)=O)CC(O)=O
O=C(O)CC(O)(CC(=O)O)C(=O)O
["O=C(O)CC(O)(CC(=O)O)C(=O)O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
426
1
100453
77-99-6
CCC(CO)(CO)CO
2-Ethyl-2-(hydroxymethyl)-1,3-propanediol
DTXSID2026448
DTXCID806448
CCC(CO)(CO)CO
InChI=1S/C6H14O3/c1-2-6(3-7,4-8)5-9/h7-9H,2-5H2,1H3
ZJCCRDAZUWHFQH-UHFFFAOYSA-N
0
5105
TSCATS
-1.48
1
427
CCC(CO)(CO)CO
CCC(CO)(CO)CO
["CCC(CO)(CO)CO"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
427
1
100456
78-38-6
CCP(=O)(OCC)OCC
Diethyl ethylphosphonate
DTXSID7025051
DTXCID405051
CCP(=O)(OCC)OCC
InChI=1S/C6H15O3P/c1-4-8-10(7,6-3)9-5-2/h4-6H2,1-3H3
AATNZNJRDOVKDD-UHFFFAOYSA-N
0
5107
KRIKORIAN,SE ET AL. (1987)
0.66
1
429
CCP(=O)(OCC)OCC
CCOP(=O)(CC)OCC
["CCOP(=O)(CC)OCC"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
429
1
100457
78-40-0
CCOP(=O)(OCC)OCC
Triethyl phosphate
DTXSID8026228
DTXCID806228
CCOP(=O)(OCC)OCC
InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3
DQWPFSLDHJDLRL-UHFFFAOYSA-N
0
5108|364099
HANSCH,C ET AL. (1995)|?
0.8
1
430
CCOP(=O)(OCC)OCC
CCOP(=O)(OCC)OCC
["CCOP(=O)(OCC)OCC"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
430
1
100461
78-62-6
C[Si](C)(OCC)OCC
Diethoxy(dimethyl)silane
DTXSID6052538
DTXCID7031111
C[Si](C)(OCC)OCC
InChI=1S/C6H16O2Si/c1-5-7-9(3,4)8-6-2/h5-6H2,1-4H3
YYLGKUPAFFKGRQ-UHFFFAOYSA-N
0
5112
HANSCH,C ET AL. (1995)
0.61
1
434
C[Si](C)(OCC)OCC
CCO[Si](C)(C)OCC
["CCO[Si](C)(C)OCC"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
434
1
100468
78-86-4
CCC(C)Cl
2-Chlorobutane
DTXSID9023966
DTXCID303966
CCC(C)Cl
InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3
BSPCSKHALVHRSR-UHFFFAOYSA-N
0
5119|363912
HANSCH,C ET AL. (1995)|?
2.33
1
441
CCC(C)Cl
CCC(C)Cl
["CCC(C)Cl"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
441
1
100469
78-87-5
CC(Cl)CCl
1,2-Dichloropropane
DTXSID0020448
DTXCID60448
CC(Cl)CCl
InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3
KNKRKFALVUDBJE-UHFFFAOYSA-N
0
5120|363950
SANGSTER (1994)|?
1.9849999999999999
1
442
CC(Cl)CCl
CC(Cl)CCl
["CC(Cl)CCl"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
442
1
100476
79-05-0
CCC(N)=O
Propanamide
DTXSID3058820
DTXCID5048134
CCC(N)=O
InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)
QLNJFJADRCOGBJ-UHFFFAOYSA-N
0
5127
HANSCH,C ET AL. (1995)
-0.66
1
449
CCC(N)=O
CCC(N)=O
["CCC(N)=O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
449
1
100478
79-07-2
NC(=O)CCl
Chloroacetamide
DTXSID9041570
DTXCID7021570
NC(=O)CCl
InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)
VXIVSQZSERGHQP-UHFFFAOYSA-N
0
5129|364083
HANSCH,C ET AL. (1995)|?
-0.53
1
451
NC(=O)CCl
NC(=O)CCl
["NC(=O)CCl"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
451
1
100481
79-10-7
C=CC(O)=O
Acrylic acid
DTXSID0039229
DTXCID8028
C=CC(O)=O
InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)
NIXOWILDQLNWCW-UHFFFAOYSA-N
0
5132
HANSCH,C ET AL. (1995)
0.35
1
454
C=CC(O)=O
C=CC(=O)O
["C=CC(=O)O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
454
1
100486
79-24-3
CC[N+]([O-])=O
Nitroethane
DTXSID8020969
DTXCID80969
CC[N+]([O-])=O
InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
MCSAJNNLRCFZED-UHFFFAOYSA-N
0
5137|320035
HANSCH,C ET AL. (1995)|?
0.17099999999999999
1
459
CC[N+]([O-])=O
CC[N+](=O)[O-]
["CC[N+](=O)[O-]"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
459
1
100488
79-31-2
CC(C)C(O)=O
2-Methylpropanoic acid
DTXSID4021636
DTXCID601636
CC(C)C(O)=O
InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)
KQNPFQTWMSNSAP-UHFFFAOYSA-N
0
5139
SANGSTER (1993)
0.94
1
461
CC(C)C(O)=O
CC(C)C(=O)O
["CC(C)C(=O)O"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
461
1
100492
79-43-6
OC(=O)C(Cl)Cl
Dichloroacetic acid
DTXSID2020428
DTXCID20428
OC(=O)C(Cl)Cl
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)
JXTHNDFMNIQAHM-UHFFFAOYSA-N
0
5143
HANSCH,C ET AL. (1995)
0.92
1
465
OC(=O)C(Cl)Cl
O=C(O)C(Cl)Cl
["O=C(O)C(Cl)Cl"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
465
1
100493
79-46-9
CC(C)[N+]([O-])=O
2-Nitropropane
DTXSID6020981
DTXCID80981
CC(C)[N+]([O-])=O
InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3
FGLBSLMDCBOPQK-UHFFFAOYSA-N
0
5144|320051
CHEMICALS INSPECTION AND TESTING INSTITU (1992)|?
1.1400000000000001
1
466
CC(C)[N+]([O-])=O
CC(C)[N+](=O)[O-]
["CC(C)[N+](=O)[O-]"]
valid
0
opera_logp
opera_logp/LogP_QR.csv
466
1
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OPERA octanol–water partition coefficients

OPERA experimental endpoint data for octanol–water partition coefficients. Tables provide molecular structures, observed labels, and original partition fields; source predictions remain separately identified.

Part of the Molecular Datasets collection.

Get started 

from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-opera_logp", "000_LogP_QR")

Where the data comes from

Tables

Config Splits Rows Targets
000_LogP_QR train, test 13,962 LogP (regression; units not specified)

data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.

Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.

Data quality

  • experiment: Labels are measured in a lab.
  • 0% unreadable: 1 row of 13,963 have a SMILES that RDKit cannot read; they are left out of the processed table.
  • 28.4% undefined stereo: 28.4% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
  • 13,947 labeled molecules: 13,947 molecules have a label.
  • 5 molecules in two sets: The source divides the data into train (11,130 rows), test (2,770 rows). Use this division to compare with published results. 5 molecules are in more than one set, which makes test scores look better; remove them from the test set.

Dataset notes

  • Experimental endpoints are explicitly selected; model consensus and predictions are not targets.
  • The source's training and test assignment (Tr_1_Tst_0) is the split.
  • Repository distribution is a combination of historical releases, not necessarily all OPERA 2.9.5 training updates.

License

Dataset-wide license: unspecified. Original source.

Citation

Cite the original study and data source:
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Number of rows:
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Total file size:
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