Accuracy Report: logS prediction

Statistical parameters

RMSE: 1.16
Pearson correlation: 0.84
Ranged delta distribution
- Δ < 0.5 : 42%
- 0.5 < Δ < 1.0 : 28%
- Δ > 1.0 : 29%

Test set parameters

n: 9390
Reference DOI: https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7026387/

Raw data

Molecule	Experimental logS	Predicted logS
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC	-5.7	-23.94
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	-5.37	-19.17
CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)S[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC	-5.19	-15.24
[Na+].[Na+].Nc1c(cc(c2ccccc12)S([O-])(=O)=O)\N=N\c1ccc(cc1)-c1ccc(cc1)\N=N\c1cc(c2ccccc2c1N)S([O-])(=O)=O	-0.78	-9.41
O.C1C=CCN1C=CC=CC=[N+]1CC=CC1.C1C=CCN1C=CC=CC=[N+]1CC=CC1.OC(=O)c1cc2ccccc2c(Cc2c([O-])c(cc3ccccc23)C(O)=O)c1[O-]	0.09	-6.09
OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O	-0.55	-6.09
[Na+].[Na+].OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O	0.29	-5.23
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C1C[C@@H](O)CCC1=C	-3.9	-9.3
[Na+].CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O	-0.76	-5.96
Cl.CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1	-0.14	-5.15
CCCCCCCCCCCCCCCCCCCCCCCCCC	-8.33	-13.27
[Na+].COc1cccc(OC)c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O	-0.13	-4.95
CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c6c(oc(=O)c7c(C)ccc(oc5=O)c67)c34)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H]1O	-2.15	-6.91
Cl.C\N=C1\CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1	0.35	-4.39
[Na+].[Na+].[O-]S(=O)c1ccc2cccc(SSSc3cccc4ccc(cc34)S([O-])=O)c2c1	-4.13	-8.73
[Cl-].[Cl-].O=[NH+]C=c1ccn(COCn2ccc(=C[NH+]=O)cc2)cc1	-0.32	-4.83
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C([O-])=O	-0.31	-4.79
O.O.O.O.CC(=CC=CN1CCCCC1)C=[N+]1CCCCC1.CC(=CC=CN1CCCCC1)C=[N+]1CCCCC1.OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O	-1.66	-6.09
[Na+].[Na+].[S-]C(=S)NCCCCCCNC([S-])=S	0.16	-4.24
O.[Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(Br)c(=O)cc2oc2c([Hg])c([O-])c(Br)cc12	-1.57	-5.98
CN1CCCN(CC1)C(=S)SSC(=S)N1CCCN(C)CC1	0.19	-4.16
[Na+].CCCCCCCCCCCCOS([O-])(=O)=O	-0.46	-4.8
Cl[C@]12C(=O)[C@]3(Cl)[C@]4(Cl)[C@@]1(Cl)[C@]1(Cl)[C@@]2(Cl)[C@@]3(Cl)[C@@]4(Cl)C1(Cl)Cl	-5.26	-9.55
[Na+].CCOc1ccc2ccccc2c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O	-2.78	-7.05
[Na+].CC(=O)Nc1c(I)cc(I)c(C([O-])=O)c1I	0.21	-4
[K+].CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C([O-])=O	-0.79	-4.96
OC(=O)C1=C(CN2C=CC=C=C2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12	-1.32	-5.47
O.O.O.[Na+].[Na+].[O-]S(=O)c1cc(Cl)ccc1-c1ccc(Cl)c(SSSc2cc(ccc2Cl)-c2ccc(Cl)cc2S([O-])=O)c1	-7.62	-11.77
CC1CCN(CC1)C=CC=CC=[N+]1CCC(C)CC1.CC1CCN(CC1)C=CC=CC=[N+]1CCC(C)CC1.OC(=O)c1cc2ccccc2c(Cc2c([O-])c(cc3ccccc23)C(O)=O)c1[O-]	-1.96	-6.09
[Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc1ccncc1)C2=O)C([O-])=O	0.35	-3.72
[K+].CC(Oc1ccccc1)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O	-1.25	-5.31
[Cl-].Cn1ccn(COCc2cccc3ccccc23)\c1=C\[NH+]=O	-1.31	-5.37
Cl.CN(C)CCCN1c2ccccc2Sc2ccccc12	-0.11	-4.13
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C([O-])=O	-0.54	-4.56
O.O.C1CCCN(CC1)\C=C\C=C\C=[N+]1CCCCCC1.C1CCCN(CC1)\C=C\C=C\C=[N+]1CCCCCC1.OC(=O)c1cc2ccccc2c(Cc2c([O-])c(cc3ccccc23)C(O)=O)c1[O-]	-2.1	-6.09
CCCC(C)(COC(=O)Nc1ccc(OCC)cc1)COC(=O)Nc1ccc(OCC)cc1	-1.96	-5.9
[K+].CCC(Oc1ccccc1)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O	-1.77	-5.67
[Na+].[Na+].[Na+].[O-]S(=O)(=O)C1=Cc2cc(ccc2C(=NNc2ccc(c3ccccc23)S([O-])(=O)=O)C1=O)S([O-])(=O)=O	-1	-4.87
[K+].CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c3ccccc3)C(=O)N2[C@H]1C([O-])=O	-1.48	-5.33
CCN(CCC#N)c1ccc(cc1)\N=N\c1ccc(cc1)[N+]([O-])=O	-0.91	-4.74
Nc1ccc2cc3ccc(N)cc3nc2c1	0.38	-3.45
Brc1ccc(cc1)N=C=S	-0.27	-4.07
[Na+].CC(=O)Nc1c(I)c(NC(C)=O)c(I)c(C([O-])=O)c1I	-0.03	-3.82
CCCCCc1cc(O)c2[C@@H]3C=C(C)CC[C@H]3C(C)(C)Oc2c1	-2.05	-5.8
[Na+].COc1ccc(cc1)C(=O)C(Br)=CC([O-])=O	0.51	-3.22
CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)c1c(I)cc(I)c(NC(=O)CCCCC(=O)Nc2c(I)cc(I)c(C(O)=O)c2I)c1I	-0.18	-3.9
[Cl-].O=[NH+]C=c1ccn(COCCC#C)cc1	0.62	-3.08
[Na+].CCCCCCC1(CC)C(=O)NC([O-])=NC1=O	-0.05	-3.75
Cl[C@]12[C@]3(Cl)[C@@]4(Cl)[C@]5(Cl)[C@](Cl)([C@]1(Cl)C4(Cl)Cl)[C@@]2(Cl)C(Cl)(Cl)[C@]35Cl	-6.8	-10.48
COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC	-0.95	-4.6
S=C(SSC(=S)N1CCOCC1)N1CCOCC1	-1.35	-4.99
O[C@H](C[C@@H](c1ccccc1)c1c(O)c2ccccc2oc1=O)c1ccc(cc1)-c1ccc(Br)cc1	-4.45	-8.08
C1CN1c1nc(nc(n1)N1CC1)N1CC1	0.29	-3.3
O.CCCCCCCC(CC(=O)OC(CCCCCCC)CC(O)=O)OC1OC(C)C(O)C(OC2OC(C)C(O)C(O)C2O)C1O	-2.27	-5.82
CNC(=O)[C@@H](C)SCCSP(=O)(OC)OC	1.14	-2.41
[Na+].[Na+].Nc1nc(=O)c2nc(CNc3ccc(cc3)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)cnc2[nH]1	0.31	-3.21
[Cl-].CCC\C=C\COCn1ccn(C)\c1=C\[NH+]=O	-0.59	-4.1
CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1	0.1	-3.4
OCC(O)COC(=O)c1ccccc1Nc1ccnc2cc(Cl)ccc12	-0.97	-4.43
NC(=S)NC(=S)Nc1ccccc1	-0.37	-3.8
OP(O)(O)=O.OP(O)(O)=O.CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12	-0.31	-3.74
[Na+].[O-]C1=CC(=O)c2ccccc2C1=O	0.71	-2.7
S=C1SCCS1	0.31	-3.09
[Cl-].Cn1ccn(COCc2ccccc2)\c1=C/[NH+]=O	-0.14	-3.52
OC(=O)c1ccccc1[I]=O	0.51	-2.87
COC1(C)CC(c2ccccc2)c2c(O1)c1ccccc1oc2=O	-1.51	-4.88
[Cl-].Cn1ccn(COCC#C)c1=C[NH+]=O	0.64	-2.72
[Na+].[Na+].[Na+].OC(=O)C1=C\C(C=CC1=O)=C(/c1ccc([O-])c(c1)C(O)=O)c1ccc([O-])c(c1)C([O-])=O	-1.21	-4.56
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC	-5.11	-8.45
[Cl-].Cn1ccn(COCC=Cc2ccccc2)\c1=C/[NH+]=O	-0.97	-4.31
[Cl-].Cn1ccn(COC2CCCCCCCCCCC2)\c1=C\[NH+]=O	-3.07	-6.4
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)C(C(=O)Oc3ccc4CCCc4c3)c3ccccc3)C(=O)N2[C@H]1C([O-])=O	-4.41	-7.71
Cl.CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1	-0.26	-3.56
OC(O)C(Cl)(Cl)Cl	1.7	-1.59
Oc1c(I)cc2c(Oc3c(I)c(O)c(I)cc3C22OC(=O)c3ccccc23)c1I	-3.08	-6.36
Cl.Cl.CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc12	-0.52	-3.79
Cl.C(C1=NCCN1)c1cccc2ccccc12	0.21	-3.06
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O	-1.54	-4.79
[Cl-].Cn1ccn(COCCC#C)c1=C[NH+]=O	0.61	-2.63
[Na+].CCC1(CCC(C)C)C(=O)NC([O-])=NC1=O	0.05	-3.17
Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl	-3.46	-6.62
Cn1c(NS(=O)(=O)c2ccc(N)cc2)nc2c(Cl)nc(Cl)nc12	-2.55	-5.71
COC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CCC=CC1)C2=O)C(O)=O	-0.85	-4
[Cl-].CCCC(OCn1ccn(C)\c1=C\[NH+]=O)c1ccccc1	-1.45	-4.58
OS([O-])(=O)=O.CC[NH+](CC)c1ccc2c(C)cc(=O)oc2c1	-0.57	-3.69
[Cl-].Cn1ccn(COCC=C)c1=C[NH+]=O	0.64	-2.48
[Cl-].Cn1ccn(COCC2CCCCC2)c1=C[NH+]=O	-1.2	-4.3
Cl.CN1CCN=C(c2ccccc2)c2cc(Cl)ccc12	-1.39	-4.48
OC1=C(C(=O)O\C1=C1\C(=O)Oc2ccccc12)c1ccccc1	-1.77	-4.84
[Na+].C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)COC(=O)CCC([O-])=O	-1.81	-4.89
[Cl-].C[NH+]1C=CN(COC2CCCCCC2)\C1=C/[NH+]=O	-0.82	-3.89
O.O.O.CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O	-1.73	-4.79
[Cl-].Cn1ccn(COC2CCCCC2)c1=C[NH+]=O	-0.33	-3.38
[Na+].[O-]c1c(Cl)c(Cl)nc(Cl)c1Cl	-1.24	-4.29
[Cl-].CCCC(CC)OCn1ccn(C)\c1=C\[NH+]=O	-0.48	-3.52
[Cl-].Cn1ccn(COC(CCC=C)CC=C)\c1=C/[NH+]=O	-0.86	-3.89
[Cl-].CC(OCn1ccn(C)\c1=C\[NH+]=O)C1CCCCC1	-1.44	-4.47
[Cl-].CCC(C)C(C)OCn1ccn(C)\c1=C\[NH+]=O	-0.56	-3.59
CN(C(C)=O)c1c(I)c(NC(C)=O)c(I)c(C(=O)N[C@H]2C(O)O[C@H](CO)[C@@H](O)[C@@H]2O)c1I	-0.2	-3.21
[Cl-].[Cl-].O=[NH+]C=c1ccn(CCCn2ccc(=C[NH+]=O)cc2)cc1	-2.09	-5.1
[Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CC#N)C2=O)C([O-])=O	0.44	-2.56
[Na+].[O-]c1ccc(cc1)N=C1C=CC(=O)C=C1	-0.08	-3.08
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCC(=O)N(c1ccccc1)C1(COC)CCN(CCc2cccs2)CC1	-1.1	-4.09
Cl.OC(CNc1ccccn1)c1ccccc1	0.6	-2.38
O=C1c2ccccc2-c2ccc3c4ccc5-c6ccccc6C(=O)c6ccc(c7ccc1c2c37)c4c56	-11.51	-14.48
C[C@@H]1O[C@@]11C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23	-0.09	-3.05
N[C@@H](C(=O)N[C@H]1[C@H]2SCC(Cl)=C(N2C1=O)C(O)=O)c1ccccc1	-1.57	-4.47
[Cl-].Cc1cc[nH+]c2ccccc12	0.41	-2.49
CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CCC=CC1)C2=O)C(O)=O	-1.21	-4.11
Nc1nc(=S)c2[nH]cnc2[nH]1	-0.66	-3.55
[Cl-].[Cl-].N\C(CSSC\C(N)=[NH+]\CC1CCCC1)=[NH+]\CC1CCCC1	-2.33	-5.22
S=c1nc[nH]c2nc[nH]c12	-0.35	-3.23
CCN(CC)C(=O)C(\Cl)=C\COP(=O)(OC)OC	0.52	-2.36
CCCC(C)(CO)COC(=O)N(C)C(C)Cc1ccccc1	-0.33	-3.2
[Cl-].CCCCCCOCN1C=C[NH+](C)\C1=C\[NH+]=O	-1.12	-3.98
NNc1nnc(NN)c2ccccc12	0.05	-2.79
[Cl-].CC(C)OCn1ccn(C)\c1=C\[NH+]=O	0.63	-2.21
Cl.COc1ccc(cc1)C(CN(C)C)C1(O)CCCCC1	0.26	-2.58
[Na+].CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O	-0.89	-3.73
[Cl-].CCCCCCCCOCn1ccn(C)c1=C[NH+]=O	-2.17	-5
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1	-2.54	-5.37
Cl.CNC1(CCCCC1=O)c1ccccc1Cl	-0.14	-2.96
O.O.O.[Na+].[Na+].[O-]S(=O)c1ccccc1CSSCc1ccccc1S([O-])=O	-1.15	-3.97
[Cl-].Cn1ccn(COCCCCc2ccccc2)\c1=C/[NH+]=O	-1.53	-4.35
[Na+].CCC(C)C1(CC)C(=O)NC([O-])=NC1=O	0.15	-2.65
Cl.C1CN=C(N1)C1CCCc2ccccc12	0.26	-2.52
O=C1C=C(NCCNCc2ccncc2)C(=O)c2cccnc12	0.51	-2.26
[Cl-].Cn1ccn(COCCCc2ccccc2)\c1=C\[NH+]=O	-1.08	-3.84
COC1=C(OC)C(=O)\C(C=C1)=c1\c(C)c([nH]c(-c2ccc3C(=O)C(OC)=C(N)C(=O)c3n2)c1N)C(O)=O	-1.04	-3.8
[Na+].O=c1[nH]c2nc[n-]c2c(=O)[nH]1	0.76	-2
O.O.O.[Na+].CCN(CC)C([S-])=S	0.65	-2.11
[Cl-].[Cl-].N\C(CSSC\C(N)=[NH+]\CC1CCCCCC1)=[NH+]\CC1CCCCCC1	-4.41	-7.16
[Na+].[Na+].C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)COP([O-])([O-])=O	0.31	-2.43
S=c1[nH]nc(o1)-c1ccccc1	-1.69	-4.43
[Na+].CCCC(CCC)C([O-])=O	0.31	-2.42
Clc1ccc(cc1)C(C(=O)C1C(=O)c2ccccc2C1=O)c1ccccc1	-3.57	-6.31
CC(O)C([O-])=O.Cn1cccc\c1=C/[NH+]=O	0.65	-2.09
[K+].CC(=O)CC(c1ccccc1)c1c([O-])c2ccccc2oc1=O	-1.01	-3.73
CS([O-])(=O)=O.Cn1cccc\c1=C/[NH+]=O	0.63	-2.09
Cl.Nc1c2ccccc2nc2ccccc12	-0.9	-3.62
Cl.CCC(C)(CN(C)C)OC(=O)c1ccccc1	0.09	-2.63
CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c2ccccc2)C(=O)C1=O	-3.4	-6.11
[Na+].[Na+].Oc1ccc2cc(cc(c2c1)S([O-])(=O)=O)S([O-])(=O)=O	0.46	-2.25
[Na+].[S-]C(=S)N1CCOCC1	0.73	-1.98
[Na+].[O-]c1ccc(cc1)N=C1C=C(Cl)C(=O)C(Cl)=C1	-1.43	-4.13
Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1	0.54	-2.17
Cl.CC(C)NCC(O)c1ccc2ccccc2c1	-0.69	-3.38
[Na+].CC(=O)NCCSSc1cc(Cl)ccc1-c1ccc(Cl)cc1S([O-])=O	-4.06	-6.75
[O-][N+](=O)c1ccc(cc1)C(=O)Nc1ncnc2nc[nH]c12	-2.09	-4.77
[Cl-].CCOCN1C=C[NH+](C)C1=C[NH+]=O	0.66	-2.03
OC(=O)CCN1C(=O)CSC1=S	0.2	-2.48
[Cl-].[Cl-].N\C(CSSC\C(N)=[NH+]\CC1CCCCCCC1)=[NH+]\CC1CCCCCCC1	-5.45	-8.11
CN1C(=O)CSC1=S	0.4	-2.26
[Cl-].CC(CC(C)(C)C)OCn1ccn(C)\c1=C\[NH+]=O	-1.07	-3.73
[Na+].CCCCCCCCC=CCCCCCCCC([O-])=O	-4.77	-7.42
Cl.CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1	-0.46	-3.11
Cl.COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)N2C	0.32	-2.32
ON1CC(=N)N=c2ccc(Cl)cc2=C1c1ccccc1	-2.1	-4.74
[Na+].CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O	-1.44	-4.07
[Cl-].[Cl-].N\C(CSSC\C(N)=[NH+]\CCC1CCCCCC1)=[NH+]\CCC1CCCCCC1	-5.45	-8.08
[Cl-].[Cl-].N\C(CSSC\C(N)=[NH+]\CCCC1CCCCC1)=[NH+]\CCCC1CCCCC1	-5.45	-8.08
[Na+].[O-]c1ccc(cc1Cl)N=C1C=C(Cl)C(=O)C(Cl)=C1	-2.23	-4.86
O=C1NC(=S)S\C1=C\c1ccccc1	-1.78	-4.4
Cn1cnc(c1Sc1nc(N)nc2nc[nH]c12)[N+]([O-])=O	-2.54	-5.15
S=C1NC(=S)C(N1)(c1ccccc1)c1ccccc1	-2.71	-5.32
[Cl-].CCCNc1ccc(cc1)C(=O)OCC(O)C[NH+](C)C	0.5	-2.1
Cl.NCCc1c[nH]c2ccccc12	0.7	-1.9
OC[C@H]1O[C@@H]2[C@@H](Oc3nc(=N)ccn23)[C@@H]1O	0.65	-1.95
Cl.O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1	-1.64	-4.23
[Na+].[Na+].[O-]C(=O)CCCCCCCCC([O-])=O	0.61	-1.96
COc1cc2CC[C@H](N)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC	-1.74	-4.3
Nc1nc(=S)nc(N)[nH]1	-0.63	-3.18
[Na+].CCCC[C-]1C(=O)N(N(C1=O)c1ccccc1)c1ccccc1	-2.26	-4.8
CN1CCC(CC(=O)NC2C=CC(OC2C(O)=O)n2ccc(N)nc2=O)N=C1N	0.15	-2.39
O=C1C=CC=CC1=c1[nH]nco1	0.14	-2.38
Cc1cccc(C)c1NC(=O)CN(CC(O)=O)CC(O)=O	0.47	-2.05
OCN(CO)c1ncc(\C=C\c2ccc(o2)[N+]([O-])=O)nn1	-1	-3.52
COc1cc2CC[C@H](N)c3cc(=O)c(O)ccc3-c2c(OC)c1OC	-1.39	-3.9
C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3CC[C@@H](OC1=O)[C@@H]23	-0.6	-3.1
CC1SC(=S)N(C1=O)c1ccc(Cl)cc1	-2.52	-5.02
CCN1C(=O)CSC1=S	-0.12	-2.62
O.OS(=O)(=O)c1ccc2ccccc2c1.CCC(=O)O[C@](Cc1ccccc1)([C@@H](C)CN(C)C)c1ccccc1	-1.69	-4.17
O=C1OC2(CCC22OC(=O)C=C2)C=C1	-0.43	-2.9
NC(CSS(O)(=O)=O)=NCCC1CCCCCC1	-1.24	-3.71
Clc1cc(cc(Cl)n1)C(=O)N1CCOC1	-1.43	-3.89
Clc1cc(cc(Cl)n1)C(=O)N1CCOCC1	-1.48	-3.94
CCC(C)NC(=S)C(=S)NC(C)CC	-1.54	-3.99
[Na+].CCCC(C)C1(CC=C)C(=O)NC([S-])=NC1=O	-1.83	-4.27
C\C=C\C1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)c1ccc(O)cc1)C2=O)C(O)=O	-2.05	-4.49
OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(O)=O.COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1	-0.37	-2.8
Cl.NCC(=O)c1ccccc1	0.77	-1.66
CN1CC(O)C2=CC(=O)C(=O)C=C12	0.75	-1.67
[Na+].CC(C)c1ccc(C)c2c(cc(C)c2c1)S([O-])(=O)=O	-3.45	-5.87
Cl.COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1	-2.48	-4.88
O[C@H]([C@@H](O)C(O)=O)C(O)=O.COc1cc2CC[C@H](N)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC	-1.89	-4.3
Oc1c([C@H]2CCCc3ccccc23)c(=O)oc2ccccc12	-2.84	-5.25
Cl.Cl.COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1	-0.4	-2.8
[Na+].NC(=S)[N-]N\C=C1/C=CC(=O)C=N1	-0.46	-2.87
S=c1cccc[nH]1	0.1	-2.3
CCOP(=O)(OCC)OP(=O)(OCC)OCC	0.54	-1.86
[K+].C\C=C\C=C\C([O-])=O	0.82	-1.57
Cl.Cc1cc(c(O)c(C)c1CC1=NCCN1)C(C)(C)C	-0.6	-2.99
CCCCN1C(=O)CSC1=S	-1.16	-3.55
Nc1nc(N)nc(n1)-c1cc(Cl)ccc1Cl	-2.75	-5.13
CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(O)=C(C(=O)NCN2CCCC2)C1=O	0.02	-2.36
[Cl-].Cc1cccc(OCC(N)=[NH2+])c1	0.14	-2.24
[Bi+3].CCCCCCCCC=CCCCCCCCC([O-])=O.CCCCCCCCC=CCCCCCCCC([O-])=O.CCCCCCCCC=CCCCCCCCC([O-])=O	-5.04	-7.42
[Na+].C[C@H](CCC([O-])=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]1(C)CCC(=O)C[C@H]1CC3=O	-0.99	-3.36
N[C@@H](C(=O)N[C@H]1[C@H]2SCC(CSc3cn[nH]n3)=C(N2C1=O)C(O)=O)c1ccc(O)cc1	-2.27	-4.63
[Cl-].COCn1ccn(C)\c1=C\[NH+]=O	0.69	-1.68
ClC(=O)CN1C(=O)c2ccccc2C1=O	-1.01	-3.37
Cl.CCC(C(N)=S)c1ccccn1	0.19	-2.17
[Na+].Nc1ccc(cc1)C(=O)NCC([O-])=O	0.67	-1.69
Cl.Nc1cc(ccc1O)[As](Cl)Cl	0.54	-1.82
OC(=O)c1c(Cl)ccc(Cl)c1Cl	-1.47	-3.81
NCCCCC(N)C(O)=O.CC(=O)Oc1ccccc1C(O)=O	0.49	-1.85
OC1OCC=C2OC(=O)C=C12	0.81	-1.52
CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(O)=O	-2.03	-4.35
O=N\C=c1/cccc[nH]1	0.63	-1.69
Cl.Cc1ccc(cc1)N(CC1=NCCN1)c1cccc(O)c1	-1.2	-3.52
S=c1nc[nH][nH]1	0.12	-2.2
Br.CN1[C@H]2CC(C[C@@H]1[C@H]1O[C@@H]21)OC(=O)[C@H](CO)c1ccccc1	0.24	-2.08
CO[C@H]1C=CO[C@@]2(C)Oc3c(C2=O)c2C(=O)\C(=C\NN4CCN(C)CC4)C(NC(=O)C(C)=CC=C[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)=C(O)c2c(O)c3C	-2.77	-5.09
Cl.NN(Cc1ccccc1)c1ccccc1	-0.9	-3.21
[Na+].CCCC(C)C1(CCSC)C(=O)NC(=S)[N-]C1=O	-1.85	-4.15
Cc1ccc2[nH]c(=O)nc(-c3ccccc3)c2c1	-2.91	-5.2
S=c1ccc2ccccc2o1	-1.8	-4.1
Cc1cc(=O)n(-c2ccccc2)n1C	0.71	-1.58
CSc1c(Cl)nc(N)nc1N1CCN(C)CC1	-0.95	-3.23
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O	-1.92	-4.2
CC(O)(CN)Sc1ccccc1	-0.02	-2.29
O=C1CSC(=S)N1c1ccccc1	-1.26	-3.53
NNC(=O)c1cc(Cl)nc(Cl)c1	-1.11	-3.38
[Na+].CCC1(CCC(C)C)C(=O)NC(=S)[N-]C1=O	-1.84	-4.1
CC(O)(CN)Sc1ccc(Cl)cc1	-0.82	-3.07
Cl.NC12CC3CC(CC(C3)C1)C2	0.07	-2.17
NC(=O)N(CC(O)=O)\N=C\c1ccc(o1)[N+]([O-])=O	-0.75	-2.99
O=NC=c1cc[nH]cc1	0.55	-1.69
OC(=O)C=CC(O)=O.CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1	-0.39	-2.63
CN1CCCN=C1\C=C\c1cccs1.OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O	-3.85	-6.09
Nc1nnc(o1)-c1ccccc1	-0.72	-2.95
CN(C)CCO.CC(=O)Nc1ccc(cc1)C(O)=O	0.57	-1.66
O=c1nc(-c2ccccc2)c2ccccc2[nH]1	-2.45	-4.69
[Na+].CCC1(CC)C(=O)NC([O-])=NC1=O	0.56	-1.67
NC(=S)N\N=C\c1ccccn1	0.11	-2.13
[Na+].CN(C)C([S-])=S	0.84	-1.39
Clc1ccc(cc1)N1C(=O)CSC1=S	-2.06	-4.29
O[C@@H]1CSSC[C@H]1O	0.67	-1.56
O[C@H]1CSSC[C@@H]1O	0.67	-1.56
OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl	-1.39	-3.61
OCN1C(NC(=O)NCNC(=O)NC2N(CO)C(=O)NC2=O)C(=O)NC1=O	0.41	-1.8
OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1	-0.75	-2.96
C\N=C1\CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1	-2.18	-4.39
CCC12COP(=O)(OC1)OC2	0.43	-1.78
[O-][N+](=O)c1ccc(C=NN2CC(=O)N(C2=O)c2ccccc2)o1	-2.6	-4.81
Cl.CCCCCCCCCCCCN	-2.4	-4.6
Cl.CN(CC#C)Cc1ccccc1	0.06	-2.14
Cl.CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)c1ccccc1	-2.29	-4.48
CNc1nc(Cl)c(SC)c(n1)N1CCNCC1	-1.23	-3.42
[Na+].[O-]C(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	-2.12	-4.3
Cl.CN(C)[C@H]1[C@@H]2CC3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C1=O	-0.78	-2.96
CSc1c(Cl)nc(NCCO)nc1N1CCN(C)CC1	-0.9	-3.08
[Na+].CC[Hg]Sc1ccccc1C([O-])=O	0.09	-2.08
[Na+].[Na+].[Na+].Oc1cc(cc2cc(cc(\N=N\c3ccc(Nc4ccccc4)c4c(cccc34)S([O-])(=O)=O)c12)S([O-])(=O)=O)S([O-])(=O)=O	-4.25	-6.42
Cl.C[N+]([O-])(CCCl)CCCl	0.68	-1.48
c1ccc(cc1)-c1nnc(s1)-c1ccccc1	-3.26	-5.42
COc1ccc(CCNC(=O)c2ccc(cc2)C#CC(C)(C)O)cc1OC	-2.2	-4.34
CCCCCCCCCCCCCCCCCCCC	-8.17	-10.31
NC(=N)c1ccc(\C=C\c2ccc(cc2)C(N)=N)cc1	-2.87	-5
O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1	-0.33	-2.46
NC(=N)c1ccc(C=Cc2ccc(cc2)C(N)=N)cc1	-2.87	-5
CC(=O)Oc1c(cccc1-c1ccccc1)C(N)=O	-2.23	-4.36
CNc1nc(Cl)c(SC)c(n1)N1CCN(CCO)CC1	-0.9	-3.03
Cl.CN(C)CCC(=O)c1ccccc1	0.43	-1.68
CCCCc1c(C)[nH]c(=S)[nH]c1=O	-2.37	-4.47
[Na+].CCCCCCCCOS([O-])(=O)=O	-0.66	-2.74
CCN(C(N)=O)c1ccccc1C	-0.21	-2.29
Fc1ccccc1C1=NCC(=S)N(CC(F)(F)F)c2ccc(Cl)cc12	-5.46	-7.54
Cl.CCN(CC)CCOC(=O)c1ccc(N)cc1Cl	-0.83	-2.91
C[C@H]1C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@](C)(O)[C@]1(C)O)[C@H]23	0.06	-2.02
Cc1[nH]c(=S)sc1CC(O)=O	-0.57	-2.65
CSc1nnc(N)s1	-0.52	-2.59
NC(=S)c1ccccc1	-0.47	-2.54
[Na+].CCCCCCCCCCOS([O-])(=O)=O	-1.71	-3.78
CN1c2ccc(Cl)cc2C(=NC(O)C1=O)c1ccccc1F	-3.05	-5.12
Cl.CN(C)[C@H]1[C@@H]2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4C(O)=C3C(=O)[C@]2(O)C(O)=C(C(N)=O)C1=O	-0.77	-2.84
[Na+].[O-]S(=O)(=O)c1cccc(c1)\N=N\c1ccc(Nc2ccccc2)cc1	-2.77	-4.83
C(\C=C\c1ccccc1)N1CCN(CC1)C(c1ccccc1)c1ccccc1	-2.69	-4.76
CCN(CC)C(=O)CSc1ccc(Cl)nn1	-1.72	-3.78
ClC(Cl)(Cl)[C@@H](NC=O)n1ccn(cc1)[C@@H](NC=O)C(Cl)(Cl)Cl	-4.19	-6.25
[Na+].[Na+].Cn1c(C([O-])=O)c(I)c(=O)c(I)c1C([O-])=O	0.01	-2.05
Nc1n[nH]c(N)n1	1	-1.04
Cl.C[C@H](N)[C@H](O)c1ccccc1	0.73	-1.32
Cl.C[C@H](N)[C@@H](O)c1ccccc1	0.73	-1.32
Cl.CC(N)C(O)c1ccccc1	0.73	-1.32
[Na+].Cc1ccnc([N-]S(=O)(=O)c2ccc(N)cc2)n1	-0.61	-2.66
NS(=O)(=O)c1cc2c(NC=NS2(=O)=O)cc1C(F)(F)F	-0.82	-2.86
Cl.NC(=S)C(c1ccccc1)c1ccccn1	-0.76	-2.81
On1ccc(=CN=O)cc1	0.86	-1.19
CCCCSc1ncnc2nc[nH]c12	-2.18	-4.23
Cl.CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(O)=C(C(N)=O)C1=O	-0.29	-2.33
Brc1ccc2[nH]c(=O)nc(-c3ccccc3)c2c1	-3.71	-5.75
[Na+].[O-]C(=O)c1ccccc1	0.59	-1.45
Nc1cccccc1=O	0.4	-1.63
Cl.CN(C)CCN(Cc1cccs1)c1ccccn1	-0.39	-2.42
CN[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc12	-2.07	-4.1
[O-][N+]12CC[C@@]34[C@@H]1C[C@@H]1[C@@H]5[C@@H]3N(c3ccccc43)C(=O)C[C@@H]5OCC=C1C2	-1.28	-3.3
CC(O)C(O)OC(=O)C(N)Cc1cccc(O)c1	0.59	-1.43
Cl.CCOC(=O)OC(C)OC(=O)[C@@H]1N2[C@H](SC1(C)C)[C@H](NC(=O)[C@H](N)c1ccccc1)C2=O	-3.48	-5.49
Cl.NC(=S)Cc1ccccn1	0.72	-1.29
[Na+].CCCCCCCCCCCCCCOS([O-])(=O)=O	-3.79	-5.8
OCCN1CCOC1=Nc1ncc(s1)[N+]([O-])=O	-0.83	-2.84
NC(=S)N\N=C\c1ccncc1	0.11	-1.9
NC(=S)N\N=C\c1cccnc1	0.11	-1.9
Cl.Cl.N\C(CSSC\C(N)=N\C1CCCCCC1)=N\C1CCCCCC1	-3.37	-5.37
ON1CC(=O)N=c2ccc(Cl)cc2=C1c1ccccc1	-2.56	-4.56
CCCCCCCCCCCCCCCCCC(O)=O	-5.68	-7.67
NNCc1ccccc1	0.91	-1.08
CCc1cc2=C(NCC(=O)N=c2s1)c1ccccc1F	-3.09	-5.08
OCN(CO)c1nc(nc(n1)N(CO)CO)N(CO)CO	0.51	-1.47
OCCN1CCSC1=Nc1ncc(s1)[N+]([O-])=O	-1.68	-3.66
CN(C)[C@H]1[C@@H]2Cc3c(C)c4cccc(O)c4c(O)c3C(=O)[C@]2(O)C(O)=C(C(N)=O)C1=O	-2.27	-4.25
[K+].[O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1	0.71	-1.27
Cl.Cl.NC(=N)c1ccc(Nc2ccc(cc2)C(N)=N)cc1	-1.85	-3.82
OCC(O)CN1C(=O)COc2ccc(Cl)cc12	-0.6	-2.57
Cl.COC(=O)C(C)(N)Cc1ccc(O)cc1	0.61	-1.36
NCC(O)CSc1ccc(Cl)c(Cl)c1	-1.62	-3.59
[Na+].CCCCCCCCCCCCCCCCOS([O-])(=O)=O	-4.83	-6.8
S=c1[nH]c2ccccc2[nH]1	-1.72	-3.68
Cl.CCCCNc1ccc(cc1)C(=O)OCCN(C)C	-0.72	-2.69
Cl.NC(N)=NC(N)=NC1CCCCC1	0.66	-1.3
Cl.Cc1ccc(cc1)C(=CCN1CCCC1)c1ccccn1	-1.5	-3.46
O=C1C=C(NCCN2CCOCC2)C(=O)c2cccnc12	0.06	-1.9
Cl.CSC(C(N)=O)c1ccccn1	0.66	-1.29
[Na+].Nc1ccc(cc1)S(=O)(=O)Nc1nc(C([O-])=O)c(s1)C(O)=O	-1.28	-3.22
Cl.OC[C@@H](C(=O)OC1C[C@H]2N[C@@H](C1)[C@@H]1O[C@H]21)c1ccccc1	-0.51	-2.45
Cl.NC1CCSC1=O	0.81	-1.13
C[C@H]1[C@@H]2CC[C@]3(C)[C@@H]([C@H]2OC1=O)[C@](C)(O)C=CC3=O	-0.81	-2.75
CCc1cc2=C(NCC(=O)N=c2s1)c1ccccc1Cl	-3.59	-5.52
COc1cccc(OC)c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C(O)=O	-3.02	-4.95
S=c1nc([nH][nH]1)-c1ccccc1	-2.54	-4.47
Cc1sc(O)c(-c2ccccc2)c(=O)c1C(O)=O	-2.25	-4.18
O=P(Oc1ccccc1)(Oc1ccccc1)N1CCOCC1	-2.14	-4.07
NCCO.CCCCCCCCC=CCCCCCCCC(O)=O	-5.49	-7.42
Cl.Nc1ccc(\N=N\c2ccccc2)c(N)n1	-1.2	-3.12
CN(C)C1CC(=C(c2ccccc2)c2ccccc12)S(O)(=O)=O	-1.17	-3.1
Cl.O=C(CN1CCOCC1)N1CN(C(=O)c2ccccc12)c1ccccc1	-2.13	-4.05
Cl.CCCCSC(C(N)=O)c1ccccn1	-0.87	-2.79
Cl.CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)c1ccccc1	-3.32	-5.25
Cl.COc1ccc2nccc([C@@H](O)[C@@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1	-0.88	-2.8
[Na+].[Na+].[Na+].[Na+].Cc1cc(ccc1N\N=C1\C(=O)c2c(N)cc(cc2C=C1S([O-])(=O)=O)S([O-])(=O)=O)-c1ccc(N\N=C2\C(=O)c3c(N)cc(cc3C=C2S([O-])(=O)=O)S([O-])(=O)=O)c(C)c1	-4.12	-6.04
OC(CC(Br)([N+]([O-])=O)[N+]([O-])=O)C(O)c1ccccc1	-1.71	-3.63
OS(O)(=O)=O.CN1CC(=O)N=C1N.NCCc1c[nH]c2ccc(O)cc12	0.41	-1.51
OC(=O)c1c(Cl)cccc1Cl	-1.13	-3.04
CCN(CC)C(=O)c1cccnc1	0.75	-1.16
Cl.CC[C@H]1[C@@H](Cc2cncn2C)COC1=O	0.61	-1.3
[Na+].CCCCCCCCCCCCCCCCCCOS([O-])(=O)=O	-5.88	-7.78
C[C@@H](O)[C@@H]1OCC[C@@H](C)[C@H](O)C(=O)OC[C@]23CCC(C)=C[C@H]2O[C@@H]2C[C@@H](OC(=O)C=CC=C1)[C@@]3(C)[C@]21CO1	-2.77	-4.67
[Na+].CN1C(=O)NC(=O)C(C)(C1=O)C1=CCCCC1	-1.03	-2.93
[Na+].O[C@@H]([C@@H](COC(=O)CCC([O-])=O)NC(=O)C(Cl)Cl)c1ccc(cc1)[N+]([O-])=O	-1.37	-3.27
NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl	-2.32	-4.22
OC1N=C(c2ccccc2Cl)c2nc(Cl)ccc2NC1=O	-3.07	-4.97
NC(=O)c1cccc(-c2ccccc2)c1OCCO	-1.99	-3.89
[Cl-].CC([NH3+])C(O)c1ccc(O)c(C)c1	0.66	-1.23
[Cl-].CC([NH3+])C(O)c1ccc(C)c(O)c1	0.66	-1.23
C[C@H](O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I	-0.74	-2.64
COc1cc2CC[C@H](N)c3cc(=O)c(SC)ccc3-c2c(OC)c1OC	-3.11	-5
OC(COc1cccc2oc(cc(=O)c12)C(O)=O)COc1cccc2oc(cc(=O)c12)C(O)=O	-3.35	-5.23
Nc1ncnc2[nH]ccc12	-0.26	-2.14
OC(=O)c1c2ccccc2cc2ccccc12	-3.42	-5.29
CO[C@]12[C@H]3N[C@H]3CN1C1=C([C@H]2COC(N)=O)C(=O)C(Nc2ccccc2)=C(C)C1=O	-2.29	-4.17
[Na+].[O-][N+](=O)Nc1nnn[n-]1	0.82	-1.05
Cl.OC(CCN1CCCCC1)(C1CCCC1)c1ccccc1	-1.73	-3.6
[O-][N+](=O)c1ccc(cc1)C(=O)\C=N\N1CCOCC1	-1.66	-3.53
[Ca++].CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C([O-])=O.CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C([O-])=O	-2.69	-4.56
Cl.CN[C@H](C)[C@@H](O)c1ccccc1	0.7	-1.17
Cl.CNC(C)C(O)c1ccccc1	0.7	-1.17
Cl.CN[C@@H](C)[C@@H](O)c1ccccc1	0.7	-1.17
[Na+].Oc1ccc(cc1)C([O-])=O	0.8	-1.07
Cl.NC(=O)C(SCC=C)c1ccccn1	-0.22	-2.09
COc1cc2CC[C@H](NC(=O)C(F)(F)F)c3cc(=O)c(OC)ccc3-c2c(OC)c1OC	-3.97	-5.83
NCC(=O)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O	-1.72	-3.58
CCOC(=O)CN(N=O)C(N)=O	0.76	-1.1
C[N+](C)(C)CCO.[O-]C(=O)c1cc(=O)[nH]c(=O)[nH]1	0.59	-1.27
[Cl-].[Cl-].[NH3+]c1ccc(cc1)C(=O)NC1=Nc2ccccc2[NH2+]1	-2.5	-4.35
O=C1c2ccccc2-c2cccc3c(ccc1c23)-c1ccc2C(=O)c3ccccc3-c3cccc1c23	-11.53	-13.38
Oc1ccccc1C(=O)Nc1ncn[nH]1	-0.88	-2.72
Cn1cnc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O	-3.01	-4.85
CC1(C)S[C@@H]2[C@H](NC(=O)C3(N)CCCCC3)C(=O)N2[C@H]1C(O)=O	-2.81	-4.65
Clc1cccc(Cl)c1NC1=NCCN1	-1.23	-3.07
CCCCCCCCCCCCCCC(O)=O	-4.31	-6.15
O=C1CCCCCCCN1	0.63	-1.2
CN1C(=O)C2CCC(N2N)C1=O	0.74	-1.09
OC(NC(=O)CF)C(Cl)Cl	0.3	-1.53
CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCNCC1	-0.25	-2.09
Cl.NCC(O)c1ccc2c(ccc3ccccc23)c1	-2.93	-4.77
ONC(=O)c1cc(Cl)nc(Cl)c1	-1.32	-3.15
O=c1[nH]sc2ccccc12	-0.85	-2.68
Cl.NCCc1ccccc1	0.8	-1.02
[O-][N+](=O)c1cnc([nH]1)[N+]([O-])=O	-0.92	-2.74
Cn1cc[nH]c1=S	0.38	-1.44
Clc1ccc2s[nH]c(=O)c2c1	-1.65	-3.47
Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	-3.69	-5.51
CC(C)C1=CC2=CC[C@H]3[C@@](C)(CCC[C@]3(C)C(O)=O)[C@@H]2CC1	-3.8	-5.61
OC(NC(=O)c1ccc(F)cc1)C(Cl)Cl	-1.71	-3.52
[Na+].CCOC(=O)c1ccc([O-])cc1	0.15	-1.64
Cl.CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1	-1.43	-3.22
CNC(=O)\C=C(\C)OP(=O)(OC)OC	0.65	-1.14
COc1cc2CC[C@H](NC(C)=O)c3cc(=O)c(OC)ccc3-c2c(OC)c1O	-2.42	-4.21
Nc1nnc(-c2ccccc2)c(n1)-c1ccccc1	-3.04	-4.83
CC(=O)Oc1ccccc1C(N)=O	-0.17	-1.95
[Na+].CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3C=C([O-])OC1	-0.58	-2.35
Cl.Clc1cccc(Cl)c1NC1=NCCN1	-1.29	-3.07
[Na+].CCCCC([O-])=O	0.91	-0.87
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)c1[nH]nc2c1[nH]cnc2=O	0.57	-1.2
N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(O)=O)C(=O)NCC(O)=O)C(=O)NCC(O)=O)C(O)=O	-0.31	-2.08
OS(O)(=O)=O.NNCCc1ccccc1	0.63	-1.14
S=C1NC2CCCCC2N1	-0.08	-1.85
Cl.CN(CCO)Cc1csc(n1)-c1ccc(s1)[N+]([O-])=O	-1.51	-3.28
Cl.CCOc1ccc(N)cc1	0.2	-1.56
CCn1cnc2c1[nH]cnc2=S	-1.3	-3.06
c1cc2ccc3ccc4ccc5ccc6ccc1c1c2c3c4c5c61	-9.33	-11.09
COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O	-2.95	-4.71
OC(C(=O)c1ccco1)c1ccco1	-0.55	-2.31
Cl.NNc1nnc(NN)c2ccccc12	-1.03	-2.79
OC(=O)c1ccccc1-c1ccccc1C(O)=O	-2.28	-4.03
O=c1[nH]c(co1)-c1ccc2ccccc2c1	-2.94	-4.69
CC1(C)OC(=O)N(CCC(O)CO)C1=O	0.66	-1.09
Cl.CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1	-2.74	-4.48
O.[Na+].Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1c(Cl)cccc1Cl	-5.15	-6.89
CN(C(N)=O)c1ccc(C)cc1	-0.42	-2.17
[Li+].[O-]C(=O)c1ccccc1	0.29	-1.45
[Na+].Cc1onc(c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O)-c1ccccc1Cl	-4.52	-6.26
OC(=O)COc1ccc(C(=O)c2ccc(Cl)o2)c(Cl)c1Cl	-4.38	-6.12
COc1cc(\C=C\C(=O)N2CCCO2)cc(OC)c1OC	-1.53	-3.26
Cl.NNc1nncc2ccccc12	-0.65	-2.38
CCOC(=O)CN1C(=O)CN(N=Cc2ccc(o2)[N+]([O-])=O)C1=O	-2.45	-4.17
OCCNC(O)(C(F)(F)F)C(F)(F)F	-0.02	-1.75
COP(=O)(OC)[C@H](O)C(Cl)(Cl)Cl	-0.22	-1.94
OP(O)(O)=O.COc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C	-0.11	-1.83
O=C(\C=N\N1CCOCC1)c1ccccc1	-1.1	-2.82
[Cl-].CC([NH3+])C(O)c1cccc(C)c1	-0.14	-1.85
Cl.CC(N)C(O)c1ccc(C)cc1	-0.14	-1.85
Br.CN1[C@H]2CC[C@@H]1CC(C2)OC(=O)C(O)c1ccccc1	-0.38	-2.09
OC(=O)C=CC(O)=O.CN(C)CCC(c1ccc(Br)cc1)c1ccccn1	-1.22	-2.93
CCCCNC1=CC(=O)c2ncccc2C1=O	-1.37	-3.09
Cl.NCC(O)c1ccccc1	0.76	-0.95
C[C@H](N)[C@H](O)c1cccc(O)c1	0.78	-0.93
CC(O)CN1C(=O)C2C3CCC(O3)C2C1=O	0.6	-1.11
Cl.CCOC(=O)[C@@H](N)Cc1ccc(O)cc1	0.18	-1.53
Cl.CC(C)NCC(O)COc1cccc2ccccc12	-1.99	-3.7
c1ccc(cc1)-c1n[nH]c(n1)-c1ccccc1	-3.18	-4.88
CC(=O)c1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1	-2.06	-3.76
Cc1ncnc2nc[nH]c12	0.17	-1.53
[K+].[O-]S(=O)(=O)NC1CCCCC1	0.66	-1.04
[Na+].Nc1ccc(cc1)S(=O)(=O)[N-]c1ccccn1	-0.77	-2.47
CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=C3CC(=O)OC1	-0.42	-2.12
Oc1c(cc(cc1[N+]([O-])=O)[N+]([O-])=O)C(=O)N\N=C\c1ccc(o1)[N+]([O-])=O	-3.98	-5.68
Nc1cccc(c1)S(=O)(=O)Nc1ncc(Cl)cn1	-1.54	-3.23
COC(=O)C(C1CCCCN1)c1ccccc1	-0.06	-1.76
CCOP(=O)(OCC)Oc1ccc(cc1)[N+]([O-])=O	-1.88	-3.57
O=C(C1CCCCC1)N1CC2N(CCc3ccccc23)C(=O)C1	-2.89	-4.59
CN1CCN(C)C1=Nc1ncc(s1)[N+]([O-])=O	-1.15	-2.85
[Na+].Nc1ccc(cc1)S(=O)(=O)[N-]c1nccs1	-0.98	-2.67
C[N+](C)(C)CCO.OC(=O)c1ccccc1[O-]	0.62	-1.07
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO	-3.75	-5.44
Nc1[nH]ncc1-c1ccccc1	-1.14	-2.82
CCC(C)(SS(O)(=O)=O)N=C(N)N	0.42	-1.26
Cl.CC(C)(N)Cc1ccccc1	0.09	-1.59
CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C	-6.64	-8.31
Nc1ccc(cc1)C(=O)Nc1ncc[nH]1	-1.02	-2.7
[Na+].CCCOC(=O)c1ccc([O-])cc1	-0.37	-2.05
CC1N=C(Nc2ncc(s2)[N+]([O-])=O)OC1(C)C	-2.06	-3.73
Clc1ccc(cc1)C(=O)C=NN1CCOCC1	-1.9	-3.57
[Na+].[Na+].[O-]S(=O)(=O)c1ccc2N\C(C(=O)c2c1)=C1\Nc2ccc(cc2C1=O)S([O-])(=O)=O	-1.67	-3.34
NCC(=O)c1ccc(O)c(O)c1	0.78	-0.89
NC1CCN(C1=O)c1ccc(F)cc1	-0.93	-2.59
Clc1ccccc1N1C(=O)C2C3CCC(O3)C2C1=O	-1.21	-2.87
CC(=O)OCCN1CCS\C1=N\c1ncc(s1)[N+]([O-])=O	-2.49	-4.16
[Na+].C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(=O)c1cccc(c1)S([O-])(=O)=O	-3.62	-5.28
O.O.Cl.CCOc1ccc2C[C@@H]3[C@@H]4C=C[C@H](O)[C@@H]5Oc1c2[C@]45CCN3C	-0.49	-2.15
[Na+].[O-]C1=NC(=O)CN1\N=C\c1ccc(o1)-c1ccc(cc1)[N+]([O-])=O	-3.36	-5.02
NC1=Nc2ccc(Cl)cc2N(c2ccccc2)C(=O)C1	-2.23	-3.88
NC(=O)c1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	-0.13	-1.79
OS(O)(=O)=O.CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1.CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1	0.19	-1.46
OS(O)(=O)=O.NNc1nnc(NN)c2ccccc12	-1.14	-2.79
CNC(=S)NNC(=S)NC(C)C=C	-1.37	-3.02
Oc1c2occc2cc2ccc(=O)oc12	-1.44	-3.09
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1	-3.85	-5.5
NC(=O)c1ccccc1OCC(=O)Nc1ccccc1	-2.06	-3.71
CC1=CC(C)(C)NC(=S)N1	0.02	-1.62
CCn1cc(C(O)=O)c(=O)c2cc(F)c(nc12)N1CCNCC1	-0.97	-2.62
CCCCn1cnc2c1[nH]cnc2=S	-2.34	-3.98
Cl.Cl.Nc1ccc(cc1)-c1ccc(N)cc1	-1.83	-3.48
OS(O)(=O)=O.O=C1C[C@@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c1ccccc61.O=C1C[C@@H]2OCC=C3CN4CC[C@@]56[C@@H]4C[C@@H]3[C@@H]2[C@@H]5N1c1ccccc61	-1.41	-3.05
CSc1c(Cl)nc(nc1N1CCN(C)CC1)N1CCOCC1	-2.06	-3.7
CCOP(=O)(OCC)OCC	0.43	-1.21
Clc1cccc(c1)C1NCCS1	-1.39	-3.03
Cl.CCC(N)C(O)c1ccccc1	-0.09	-1.73
O=C(NC(=O)c1ccccc1)c1ccccc1	-2.27	-3.91

CLI Parameters

This report was generated using the logS predictor, version Fermium. You can use the cxcalc command line tool to reproduce the results above.

Example: evaluate -e logS -i true input.sdf

To read more about our CLI tool, click here. The command line tool is available for download within the JChem Suite.

History of accuracy result changes for LTS versions

Accuracy Report: logS prediction

Table of contents

Experimental vs predicted logS

Distribution of experimental logS values

Statistical parameters

Test set parameters

Raw Data

Reproduce result using the CLI Parameters

History of accuracy result changes for LTS versions

Statistical parameters

Test set parameters

CLI Parameters

Molecule	Experimental logS	Predicted logS
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCCCCCCCCCCCCC	-5.7	-23.94
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC	-5.37	-19.17
CCCCCCCC[Sn](CCCCCCCC)(CCCCCCCC)S[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC	-5.19	-15.24
[Na+].[Na+].Nc1c(cc(c2ccccc12)S([O-])(=O)=O)\N=N\c1ccc(cc1)-c1ccc(cc1)\N=N\c1cc(c2ccccc2c1N)S([O-])(=O)=O	-0.78	-9.41
O.C1C=CCN1C=CC=CC=[N+]1CC=CC1.C1C=CCN1C=CC=CC=[N+]1CC=CC1.OC(=O)c1cc2ccccc2c(Cc2c([O-])c(cc3ccccc23)C(O)=O)c1[O-]	0.09	-6.09
OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O	-0.55	-6.09
[Na+].[Na+].OC(COc1cccc2oc(cc(=O)c12)C([O-])=O)COc1cccc2oc(cc(=O)c12)C([O-])=O	0.29	-5.23
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C(CCC[C@]12C)=CC=C1C[C@@H](O)CCC1=C	-3.9	-9.3
[Na+].CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O	-0.76	-5.96
Cl.CCN(CC)CCOC(=O)C1(CCCCC1)C1CCCCC1	-0.14	-5.15
CCCCCCCCCCCCCCCCCCCCCCCCCC	-8.33	-13.27
[Na+].COc1cccc(OC)c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O	-0.13	-4.95
CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c6c(oc(=O)c7c(C)ccc(oc5=O)c67)c34)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H]1O	-2.15	-6.91
Cl.C\N=C1\CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1	0.35	-4.39
[Na+].[Na+].[O-]S(=O)c1ccc2cccc(SSSc3cccc4ccc(cc34)S([O-])=O)c2c1	-4.13	-8.73
[Cl-].[Cl-].O=[NH+]C=c1ccn(COCn2ccc(=C[NH+]=O)cc2)cc1	-0.32	-4.83
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C([O-])=O	-0.31	-4.79
O.O.O.O.CC(=CC=CN1CCCCC1)C=[N+]1CCCCC1.CC(=CC=CN1CCCCC1)C=[N+]1CCCCC1.OC(=O)c1cc2ccccc2c(Cc2c(O)c(cc3ccccc23)C(O)=O)c1O	-1.66	-6.09
[Na+].[Na+].[S-]C(=S)NCCCCCCNC([S-])=S	0.16	-4.24
O.[Na+].[Na+].[O-]C(=O)c1ccccc1-c1c2cc(Br)c(=O)cc2oc2c([Hg])c([O-])c(Br)cc12	-1.57	-5.98
CN1CCCN(CC1)C(=S)SSC(=S)N1CCCN(C)CC1	0.19	-4.16
[Na+].CCCCCCCCCCCCOS([O-])(=O)=O	-0.46	-4.8
Cl[C@]12C(=O)[C@]3(Cl)[C@]4(Cl)[C@@]1(Cl)[C@]1(Cl)[C@@]2(Cl)[C@@]3(Cl)[C@@]4(Cl)C1(Cl)Cl	-5.26	-9.55
[Na+].CCOc1ccc2ccccc2c1C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O	-2.78	-7.05
[Na+].CC(=O)Nc1c(I)cc(I)c(C([O-])=O)c1I	0.21	-4
[K+].CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C([O-])=O	-0.79	-4.96
OC(=O)C1=C(CN2C=CC=C=C2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12	-1.32	-5.47
O.O.O.[Na+].[Na+].[O-]S(=O)c1cc(Cl)ccc1-c1ccc(Cl)c(SSSc2cc(ccc2Cl)-c2ccc(Cl)cc2S([O-])=O)c1	-7.62	-11.77
CC1CCN(CC1)C=CC=CC=[N+]1CCC(C)CC1.CC1CCN(CC1)C=CC=CC=[N+]1CCC(C)CC1.OC(=O)c1cc2ccccc2c(Cc2c([O-])c(cc3ccccc23)C(O)=O)c1[O-]	-1.96	-6.09
[Na+].CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc1ccncc1)C2=O)C([O-])=O	0.35	-3.72
[K+].CC(Oc1ccccc1)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O	-1.25	-5.31
[Cl-].Cn1ccn(COCc2cccc3ccccc23)\c1=C\[NH+]=O	-1.31	-5.37
Cl.CN(C)CCCN1c2ccccc2Sc2ccccc12	-0.11	-4.13
[Na+].CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C([O-])=O	-0.54	-4.56
O.O.C1CCCN(CC1)\C=C\C=C\C=[N+]1CCCCCC1.C1CCCN(CC1)\C=C\C=C\C=[N+]1CCCCCC1.OC(=O)c1cc2ccccc2c(Cc2c([O-])c(cc3ccccc23)C(O)=O)c1[O-]	-2.1	-6.09
CCCC(C)(COC(=O)Nc1ccc(OCC)cc1)COC(=O)Nc1ccc(OCC)cc1	-1.96	-5.9
[K+].CCC(Oc1ccccc1)C(=O)N[C@H]1[C@H]2SC(C)(C)[C@@H](N2C1=O)C([O-])=O	-1.77	-5.67
[Na+].[Na+].[Na+].[O-]S(=O)(=O)C1=Cc2cc(ccc2C(=NNc2ccc(c3ccccc23)S([O-])(=O)=O)C1=O)S([O-])(=O)=O	-1	-4.87
[K+].CC1(C)S[C@@H]2[C@H](N3C(=O)[C@H](NC3(C)C)c3ccccc3)C(=O)N2[C@H]1C([O-])=O	-1.48	-5.33
CCN(CCC#N)c1ccc(cc1)\N=N\c1ccc(cc1)[N+]([O-])=O	-0.91	-4.74