Mercurial > repos > bgruening > openbabel_remduplicates
view test-data/ob_spectrophore_search.tabular @ 4:6eedb6c3cfdf draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit c84729ec58f7f52d594066158afed175208d3d66
| author | bgruening |
|---|---|
| date | Wed, 24 May 2017 10:03:13 -0400 |
| parents | 75d6c2b7907a |
| children |
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Hydrogen-bond donors InChI key logP Polar surface area Number of heavy atoms Molecular weight InChI Spectrophores(TM) Number of rings Canonical SMILES Molecular refractivity Hydrogen-bond acceptors Rotatable bonds 0.000000 3 JZUFKLXOESDKRF-UHFFFAOYSA-N 2.9774 135.12 17 297.73912 InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13) nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, -1.245, -1.245, -0.178, -0.178, -0.178, -0.178, -0.178, -0.178, -0.178, 1.956, 1.956, -0.178, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan 2 Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N 67.5768 7 1 nan 3 ZZUFCTLCJUWOSV-UHFFFAOYSA-N 3.7448 131.01 21 330.74414 InChI=1S/C12H11ClN2O5S/c13-9-5-10(15-6-7-2-1-3-20-7)8(12(16)17)4-11(9)21(14,18)19/h1-5,15H,6H2,(H,16,17)(H2,14,18,19) nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, -2.141, -2.141, 0.428, 0.428, 0.428, 0.428, 0.428, 0.428, 0.428, 0.428, 0.428, 0.428, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan 2 OC(=O)c1cc(c(cc1NCc1ccco1)Cl)S(=O)(=O)N 75.4644 7 5 nan 1 QEVHRUUCFGRFIF-MDEJGZGSSA-N 4.109 117.78 44 608.6787 InChI=1S/C33H40N2O9/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+/m1/s1 nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan 6 COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC 165.5222 10 10 nan 4 NJKRHQRIYAWMRO-BQTSRIDJSA-N 7.0864 252.9 61 906.41782 InChI=1S/C33H40N2O9.C7H8ClN3O4S2/c1-38-19-7-8-20-21-9-10-35-16-18-13-27(44-32(36)17-11-25(39-2)30(41-4)26(12-17)40-3)31(42-5)28(33(37)43-6)22(18)15-24(35)29(21)34-23(20)14-19;8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3;1-2,10-11H,3H2,(H2,9,12,13)/t18-,22+,24-,27-,28+,31+;/m1./s1 nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan 8 Clc1cc2NCNS(=O)(=O)c2cc1S(=O)(=O)N.COc1ccc2c(c1)[nH]c1c2CCN2[C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC 233.099 17 11 nan 0 UOOUPHIKFMZJEA-UHFFFAOYSA-N 6.248 33.42 33 430.54354 InChI=1S/C29H26N4/c1-3-29(4-2)31-25-20-27-24(19-28(25)33(29)22-15-9-6-10-16-22)30-23-17-11-12-18-26(23)32(27)21-13-7-5-8-14-21/h5-20H,3-4H2,1-2H3 nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, -2.141, -2.141, 0.428, 0.428, 0.428, 0.428, 0.428, 0.428, 0.428, 0.428, 0.428, 0.428, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan 6 CCC1(CC)N=c2c(N1c1ccccc1)cc1c(c2)n(c2ccccc2)c2c(n1)cccc2 143.054 3 4 nan 0 YQCDIJPZZOKCLA-UHFFFAOYSA-N 5.8579 33.42 32 416.51696 InChI=1S/C28H24N4/c1-3-28(2)30-24-19-26-23(18-27(24)32(28)21-14-8-5-9-15-21)29-22-16-10-11-17-25(22)31(26)20-12-6-4-7-13-20/h4-19H,3H2,1-2H3 nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan 6 CCC1(C)N=c2c(N1c1ccccc1)cc1c(c2)n(c2ccccc2)c2c(n1)cccc2 138.247 3 3 nan 0 BSYNRYMUTXBXSQ-UHFFFAOYSA-M -0.0246 66.43 13 179.14948 InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1 nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, 2.141, 2.141, -0.428, -0.428, -0.428, -0.428, -0.428, -0.428, -0.428, -0.428, -0.428, -0.428, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan 1 CC(=O)Oc1ccccc1C(=O)[O-] 42.958 4 3 nan 0 BSYNRYMUTXBXSQ-UHFFFAOYSA-M -0.0246 66.43 13 179.14948 InChI=1S/C9H8O4/c1-6(10)13-8-5-3-2-4-7(8)9(11)12/h2-5H,1H3,(H,11,12)/p-1 nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, 2.141, 2.141, -0.428, -0.428, -0.428, -0.428, -0.428, -0.428, -0.428, -0.428, -0.428, -0.428, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan, nan 1 CC(=O)Oc1ccccc1C(=O)[O-] 42.958 4 3 nan