Search is not available for this dataset
ID
stringlengths 3
6
| Name
stringlengths 3
893
| InChI
stringlengths 23
769
| InChIKey
stringlengths 27
27
| SMILES
stringlengths 1
319
| Solubility
float64 -13.17
2.14
| SD
float64 0
3.87
| Ocurrences
int64 1
16
| Group
stringclasses 5
values | MolWt
float64 32
2.56k
| MolLogP
float64 -24.34
68.5
| MolMR
float64 0
851
| HeavyAtomCount
float64 2
185
| NumHAcceptors
float64 0
48
| NumHDonors
float64 0
24
| NumHeteroatoms
float64 0
84
| NumRotatableBonds
float64 0
141
| NumValenceElectrons
float64 14
1.08k
| NumAromaticRings
float64 0
14
| NumSaturatedRings
float64 0
30
| NumAliphaticRings
float64 0
30
| RingCount
float64 0
30
| TPSA
float64 0
794
| LabuteASA
float64 12.5
1.17k
| BalabanJ
float64 -0
7.52
| BertzCT
float64 0
8.71k
| ClusterNo
int64 1
1
| MolCount
int64 7.74k
7.74k
| group
stringclasses 1
value |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
A-3 | N,N,N-trimethyloctadecan-1-aminium bromide | InChI=1S/C21H46N.BrH/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(2,3)4;/h5-21H2,1-4H3;1H/q+1;/p-1 | SZEMGTQCPRNXEG-UHFFFAOYSA-M | CCCCCCCCCCCCCCCCCC[N+](C)(C)C | -3.616127 | 0 | 1 | G1 | 392.51 | 3.9581 | 102.4454 | 23 | 0 | 0 | 2 | 17 | 142 | 0 | 0 | 0 | 0 | 0 | 158.520601 | 0 | 210.377334 | 1 | 7,742 | training |
A-4 | Benzo[cd]indol-2(1H)-one | InChI=1S/C11H7NO/c13-11-8-5-1-3-7-4-2-6-9(12-11)10(7)8/h1-6H,(H,12,13) | GPYLCFQEKPUWLD-UHFFFAOYSA-N | O=C1Nc2cccc3cccc1c23 | -3.254767 | 0 | 1 | G1 | 169.183 | 2.4055 | 51.9012 | 13 | 1 | 1 | 2 | 0 | 62 | 2 | 0 | 1 | 3 | 29.1 | 75.183563 | 2.582996 | 511.229248 | 1 | 7,742 | training |
A-5 | 4-chlorobenzaldehyde | InChI=1S/C7H5ClO/c8-7-3-1-6(5-9)2-4-7/h1-5H | AVPYQKSLYISFPO-UHFFFAOYSA-N | O=Cc1ccc(Cl)cc1 | -2.177078 | 0 | 1 | G1 | 140.569 | 2.1525 | 36.8395 | 9 | 1 | 0 | 2 | 1 | 46 | 1 | 0 | 0 | 1 | 17.07 | 58.261134 | 3.009782 | 202.661065 | 1 | 7,742 | training |
A-8 | zinc bis[2-hydroxy-3,5-bis(1-phenylethyl)benzoate] | InChI=1S/2C23H22O3.Zn/c2*1-15(17-9-5-3-6-10-17)19-13-20(22(24)21(14-19)23(25)26)16(2)18-11-7-4-8-12-18;/h2*3-16,24H,1-2H3,(H,25,26);/q;;+2/p-2 | XTUPUYCJWKHGSW-UHFFFAOYSA-L | CC(c1ccccc1)c1cc(C(=O)[O-])c(O)c(C(C)c2ccccc2)c1.CC(c1ccccc1)c1cc(C(=O)[O-])c(O)c(C(C)c2ccccc2)c1 | -3.924409 | 0 | 1 | G1 | 756.226 | 8.1161 | 200.7106 | 53 | 6 | 2 | 7 | 10 | 264 | 6 | 0 | 0 | 6 | 120.72 | 323.755434 | 0 | 1,964.648666 | 1 | 7,742 | training |
A-9 | 4-({4-[bis(oxiran-2-ylmethyl)amino]phenyl}methyl)-N,N-bis(oxiran-2-ylmethyl)aniline | InChI=1S/C25H30N2O4/c1-5-20(26(10-22-14-28-22)11-23-15-29-23)6-2-18(1)9-19-3-7-21(8-4-19)27(12-24-16-30-24)13-25-17-31-25/h1-8,22-25H,9-17H2 | FAUAZXVRLVIARB-UHFFFAOYSA-N | c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1 | -4.662065 | 0 | 1 | G1 | 422.525 | 2.4854 | 119.076 | 31 | 6 | 0 | 6 | 12 | 164 | 2 | 4 | 4 | 6 | 56.6 | 183.183268 | 1.084427 | 769.899934 | 1 | 7,742 | training |
A-10 | vinyltoluene | InChI=1S/C9H10/c1-3-9-6-4-5-8(2)7-9/h3-7H,1H2,2H3 | JZHGRUMIRATHIU-UHFFFAOYSA-N | C=Cc1cccc(C)c1 | -3.12315 | 0 | 1 | G1 | 118.179 | 2.63802 | 41.27 | 9 | 0 | 0 | 0 | 1 | 46 | 1 | 0 | 0 | 1 | 0 | 55.836626 | 3.070761 | 211.033225 | 1 | 7,742 | training |
A-11 | 3-(3-ethylcyclopentyl)propanoic acid | InChI=1S/C10H18O2/c1-2-8-3-4-9(7-8)5-6-10(11)12/h8-9H,2-7H2,1H3,(H,11,12) | WVRFSLWCFASCIS-UHFFFAOYSA-N | CCC1CCC(CCC(=O)O)C1 | -3.286116 | 0 | 1 | G1 | 170.252 | 2.6775 | 47.9918 | 12 | 1 | 1 | 2 | 4 | 70 | 0 | 1 | 1 | 1 | 37.3 | 73.973655 | 2.145839 | 153.917569 | 1 | 7,742 | training |
A-14 | bis(4-fluorophenyl)methanone | InChI=1S/C13H8F2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H | LSQARZALBDFYQZ-UHFFFAOYSA-N | O=C(c1ccc(F)cc1)c1ccc(F)cc1 | -4.396652 | 0.431513 | 2 | G3 | 218.202 | 3.1958 | 56.2325 | 16 | 1 | 0 | 3 | 2 | 80 | 2 | 0 | 0 | 2 | 17.07 | 91.346032 | 2.315628 | 452.960733 | 1 | 7,742 | training |
A-15 | 1-[2-(benzoyloxy)propoxy]propan-2-yl benzoate 1-{[1-(benzoyloxy)propan-2-yl]oxy}propan-2-yl benzoate 2-{[1-(benzoyloxy)propan-2-yl]oxy}propyl benzoate | InChI=1S/C20H22O5/c21-19(17-9-3-1-4-10-17)24-15-7-13-23-14-8-16-25-20(22)18-11-5-2-6-12-18/h1-6,9-12H,7-8,13-16H2 | BYQDGAVOOHIJQS-UHFFFAOYSA-N | O=C(OCCCOCCCOC(=O)c1ccccc1)c1ccccc1 | -4.595503 | 0.118551 | 2 | G3 | 342.391 | 3.4972 | 93.502 | 25 | 5 | 0 | 5 | 10 | 132 | 2 | 0 | 0 | 2 | 61.83 | 147.071714 | 1.44705 | 582.150793 | 1 | 7,742 | training |
A-17 | 4-(dimethylamino)benzaldehyde | InChI=1S/C9H11NO/c1-10(2)9-5-3-8(7-11)4-6-9/h3-7H,1-2H3 | BGNGWHSBYQYVRX-UHFFFAOYSA-N | CN(C)c1ccc(C=O)cc1 | -2.282769 | 0 | 1 | G1 | 149.193 | 1.5651 | 46.1565 | 11 | 2 | 0 | 2 | 2 | 58 | 1 | 0 | 0 | 1 | 20.31 | 66.447585 | 2.909823 | 238.244575 | 1 | 7,742 | training |
A-18 | 2-methyl-1-phenylpropan-2-yl acetate | InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3 | FLUWAIIVLCVEKF-UHFFFAOYSA-N | CC(=O)OC(C)(C)Cc1ccccc1 | -2.39465 | 0 | 1 | G1 | 192.258 | 2.5708 | 55.991 | 14 | 2 | 0 | 2 | 3 | 76 | 1 | 0 | 0 | 1 | 26.3 | 84.896123 | 2.63387 | 301.357585 | 1 | 7,742 | training |
A-19 | 2,3-dimethylphenol; 2,4-dimethylphenol; 2,5-dimethylphenol; 2,6-dimethylphenol; 3,4-dimethylphenol; 3,5-dimethylphenol | InChI=1S/6C8H10O/c1-6-3-7(2)5-8(9)4-6;1-6-3-4-8(9)5-7(6)2;1-6-3-4-8(9)7(2)5-6;1-6-3-4-7(2)8(9)5-6;1-6-4-3-5-8(9)7(6)2;1-6-4-3-5-7(2)8(6)9/h6*3-5,9H,1-2H3 | YJZHZFOWHRKQHS-UHFFFAOYSA-N | Cc1cc(C)cc(O)c1.Cc1ccc(C)c(O)c1.Cc1ccc(O)c(C)c1.Cc1ccc(O)cc1C.Cc1cccc(C)c1O.Cc1cccc(O)c1C | -1.98031 | 0.155859 | 4 | G5 | 733.002 | 12.05424 | 225.4848 | 54 | 6 | 6 | 6 | 0 | 288 | 6 | 0 | 0 | 6 | 121.38 | 322.890738 | 0 | 1,804.418547 | 1 | 7,742 | training |
A-21 | 2-(4-tert-butylphenoxymethyl)oxirane | InChI=1S/C13H18O2/c1-13(2,3)10-4-6-11(7-5-10)14-8-12-9-15-12/h4-7,12H,8-9H2,1-3H3 | HHRACYLRBOUBKM-UHFFFAOYSA-N | CC(C)(C)c1ccc(OCC2CO2)cc1 | -3.430239 | 0 | 1 | G1 | 206.285 | 2.7617 | 60.377 | 15 | 2 | 0 | 2 | 3 | 82 | 1 | 1 | 1 | 2 | 21.76 | 91.207257 | 1.961588 | 317.384344 | 1 | 7,742 | training |
A-23 | (2E)-3,7-dimethylocta-2,6-dien-1-ol | InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7- | GLZPCOQZEFWAFX-YFHOEESVSA-N | CC(C)=CCC/C(C)=C\CO | -2.320601 | 0.071633 | 4 | G5 | 154.253 | 2.6714 | 49.5078 | 11 | 1 | 1 | 1 | 4 | 64 | 0 | 0 | 0 | 0 | 20.23 | 69.438758 | 3.544387 | 150.255712 | 1 | 7,742 | training |
A-24 | 2-(4-chloro-2-methylphenoxy)propanoic acid | InChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13) | WNTGYJSOUMFZEP-UHFFFAOYSA-N | Cc1cc(Cl)ccc1OC(C)C(=O)O | -2.466031 | 0.060621 | 4 | G5 | 214.648 | 2.50032 | 53.9148 | 14 | 2 | 1 | 4 | 3 | 76 | 1 | 0 | 0 | 1 | 46.53 | 87.263739 | 2.817665 | 349.220389 | 1 | 7,742 | training |
A-25 | zinc bis[O-(2-ethylhexyl) O-isobutyl dithiophosphate] | InChI=1S/2C12H27O2PS2.Zn/c2*1-5-7-8-12(6-2)10-14-15(16,17)13-9-11(3)4;/h2*11-12H,5-10H2,1-4H3,(H,16,17);/q;;+2/p-2 | FHIAIHDDIOVFSY-UHFFFAOYSA-L | CCCCC(CC)COP(=S)([S-])OCC(C)C.CCCCC(CC)COP(=S)([S-])OCC(C)C | -2.958195 | 0 | 1 | G1 | 660.282 | 9.3243 | 163.396 | 35 | 8 | 0 | 11 | 20 | 208 | 0 | 0 | 0 | 0 | 36.92 | 251.870078 | -0.000001 | 523.642206 | 1 | 7,742 | training |
A-26 | 1-chloro-3-(trifluoromethyl)benzene | InChI=1S/C7H4ClF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H | YTCGOUNVIAWCMG-UHFFFAOYSA-N | FC(F)(F)c1cccc(Cl)c1 | -3.411514 | 0 | 1 | G1 | 180.556 | 3.3588 | 36.454 | 11 | 0 | 0 | 4 | 0 | 60 | 1 | 0 | 0 | 1 | 0 | 66.596218 | 3.059902 | 254.107753 | 1 | 7,742 | training |
A-27 | oxiran-2-ylmethyl 2,2-dimethyloctanoate | InChI=1S/C13H24O3/c1-5-13(4,7-6-10(2)3)12(14)16-9-11-8-15-11/h10-11H,5-9H2,1-4H3 | DHEHEJGXTUCSQF-UHFFFAOYSA-N | CCC(C)(CCC(C)C)C(=O)OCC1CO1 | -3.513469 | 0 | 1 | G1 | 228.332 | 2.7809 | 63.169 | 16 | 3 | 0 | 3 | 7 | 94 | 0 | 1 | 1 | 1 | 38.83 | 98.501338 | 2.37496 | 233.332206 | 1 | 7,742 | training |
A-28 | 2-methylheptyl 3-sulfanylpropanoate | InChI=1S/C11H22O2S/c1-10(2)6-4-3-5-8-13-11(12)7-9-14/h10,14H,3-9H2,1-2H3 | ZHUWXKIPGGZNJW-UHFFFAOYSA-N | CC(C)CCCCCOC(=O)CCS | -4.454382 | 0 | 1 | G1 | 218.362 | 3.0659 | 62.735 | 14 | 3 | 1 | 3 | 8 | 84 | 0 | 0 | 0 | 0 | 26.3 | 92.818806 | 3.092076 | 146.222958 | 1 | 7,742 | training |
A-31 | zinc(2+) ion bis(2-methylprop-2-enoate) | InChI=1S/C4H6O2.Zn/c1-3(2)4(5)6;/h1H2,2H3,(H,5,6);/q;+2/p-1 | IQODPIFSDKREOZ-UHFFFAOYSA-M | C=C(C)C(=O)[O-] | -2.363208 | 0 | 1 | G1 | 150.472 | -0.6901 | 19.821 | 7 | 2 | 0 | 3 | 1 | 34 | 0 | 0 | 0 | 0 | 40.13 | 54.983558 | 0 | 75.690584 | 1 | 7,742 | training |
A-32 | 3-[2-(ethylamino)-1-hydroxyethyl]phenol | InChI=1S/C10H15NO2/c1-2-11-7-10(13)8-4-3-5-9(12)6-8/h3-6,10-13H,2,7H2,1H3 | SQVIAVUSQAWMKL-UHFFFAOYSA-N | CCNCC(O)c1cccc(O)c1 | -3.454103 | 0 | 1 | G1 | 181.235 | 1.0351 | 51.6103 | 13 | 3 | 3 | 3 | 4 | 72 | 1 | 0 | 0 | 1 | 52.49 | 78.029501 | 2.597151 | 262.856588 | 1 | 7,742 | training |
A-33 | Phosphorodithioic acid, mixed O,O-bis(sec-Bu and 1,3-dimethylbutyl) esters, zinc salts | InChI=1S/2C10H23O2PS2.Zn/c2*1-6-9(4)11-13(14,15)12-10(5)7-8(2)3;/h2*8-10H,6-7H2,1-5H3,(H,14,15);/q;;+2/p-2 | PWMSQVOBEKFBRF-UHFFFAOYSA-L | CCC(C)OP(=S)([S-])OC(C)CC(C)C.CCC(C)OP(=S)([S-])OC(C)CC(C)C | -2.990877 | 0 | 1 | G1 | 604.174 | 8.0457 | 144.98 | 31 | 8 | 0 | 11 | 14 | 184 | 0 | 0 | 0 | 0 | 36.92 | 226.41031 | -0 | 495.309224 | 1 | 7,742 | training |
A-34 | 2,4-dichloro-1-(chloromethyl)benzene | InChI=1S/C7H5Cl3/c8-4-5-1-2-6(9)3-7(5)10/h1-3H,4H2 | IRSVDHPYXFLLDS-UHFFFAOYSA-N | ClCc1ccc(Cl)cc1Cl | -3.512942 | 0 | 1 | G1 | 195.476 | 3.7322 | 46.019 | 10 | 0 | 0 | 3 | 1 | 54 | 1 | 0 | 0 | 1 | 0 | 74.706144 | 3.069983 | 232.29287 | 1 | 7,742 | training |
A-38 | 9-Octadecenoic acid (Z)-, reaction products with 2-[(2-aminoethyl)amino]ethanol | InChI=1S/C18H34O2.C4H12N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-2-6-3-4-7/h9-10H,2-8,11-17H2,1H3,(H,19,20);6-7H,1-5H2/b10-9-; | YGJDXOJIYODGEO-KVVVOXFISA-N | CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCO | -4.809134 | 0.286266 | 3 | G5 | 386.621 | 4.6355 | 116.0977 | 27 | 4 | 4 | 5 | 19 | 162 | 0 | 0 | 0 | 0 | 95.58 | 167.359006 | 0 | 305.933015 | 1 | 7,742 | training |
A-39 | dodecyl 2-hydroxypropanoate | InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-18-15(17)14(2)16/h14,16H,3-13H2,1-2H3 | QQQMUBLXDAFBRH-UHFFFAOYSA-N | CCCCCCCCCCCCOC(=O)C(C)O | -4.634145 | 0.106537 | 2 | G3 | 258.402 | 3.8313 | 74.4838 | 18 | 3 | 1 | 3 | 12 | 108 | 0 | 0 | 0 | 0 | 46.53 | 111.917742 | 3.05312 | 190.177735 | 1 | 7,742 | training |
A-45 | hydroxylamine | InChI=1S/H3NO/c1-2/h2H,1H2 | AVXURJPOCDRRFD-UHFFFAOYSA-N | NO | -0.763034 | 0.861298 | 7 | G4 | 33.03 | -0.6657 | 5.9739 | 2 | 2 | 2 | 2 | 0 | 14 | 0 | 0 | 0 | 0 | 46.25 | 12.462472 | 1 | 2 | 1 | 7,742 | training |
A-47 | 2-phenoxyethyl prop-2-enoate | InChI=1S/C11H12O3/c1-2-11(12)14-9-8-13-10-6-4-3-5-7-10/h2-7H,1,8-9H2 | RZVINYQDSSQUKO-UHFFFAOYSA-N | C=CC(=O)OCCOc1ccccc1 | -2.563626 | 0.227966 | 2 | G3 | 192.214 | 1.7946 | 53.093 | 14 | 3 | 0 | 3 | 5 | 74 | 1 | 0 | 0 | 1 | 35.53 | 82.955123 | 2.162143 | 292.660771 | 1 | 7,742 | training |
A-49 | undec-10-enoic acid | InChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13) | FRPZMMHWLSIFAZ-UHFFFAOYSA-N | C=CCCCCCCCCC(=O)O | -3.552826 | 0.115494 | 3 | G5 | 184.279 | 3.3778 | 54.7688 | 13 | 1 | 1 | 2 | 9 | 76 | 0 | 0 | 0 | 0 | 37.3 | 80.654825 | 2.909287 | 141.025705 | 1 | 7,742 | training |
A-53 | 4-(4,6-dimethylheptan-2-yl)phenol; 4-(5,6-dimethylheptan-2-yl)phenol; 4-(5,6-dimethylheptyl)phenol; 4-(7-methyloctyl)phenol | InChI=1S/C15H24O/c1-13(2)7-5-3-4-6-8-14-9-11-15(16)12-10-14/h9-13,16H,3-8H2,1-2H3 | JSFITYFUKSFPBZ-UHFFFAOYSA-N | CC(C)CCCCCCc1ccc(O)cc1 | -4.58725 | 0 | 1 | G1 | 220.356 | 4.5412 | 69.7338 | 16 | 1 | 1 | 1 | 7 | 90 | 1 | 0 | 0 | 1 | 20.23 | 99.510116 | 2.048583 | 273.991355 | 1 | 7,742 | training |
A-54 | 1,3-bis(prop-1-en-2-yl)benzene | InChI=1S/C12H14/c1-9(2)11-6-5-7-12(8-11)10(3)4/h5-8H,1,3H2,2,4H3 | IBVPVTPPYGGAEL-UHFFFAOYSA-N | C=C(C)c1cccc(C(=C)C)c1 | -4.451139 | 0 | 1 | G1 | 158.244 | 3.7528 | 55.858 | 12 | 0 | 0 | 0 | 2 | 62 | 1 | 0 | 0 | 1 | 0 | 74.24185 | 3.121806 | 289.315125 | 1 | 7,742 | training |
A-56 | ethenyl 2,2-dimethyloctanoate | InChI=1S/C12H22O2/c1-5-14-11(13)9-7-6-8-10-12(2,3)4/h5H,1,6-10H2,2-4H3 | TVFJAZCVMOXQRK-UHFFFAOYSA-N | C=COC(=O)CCCCCC(C)(C)C | -4.581333 | 0 | 1 | G1 | 198.306 | 3.6697 | 58.829 | 14 | 2 | 0 | 2 | 6 | 82 | 0 | 0 | 0 | 0 | 26.3 | 87.339079 | 3.297215 | 177.250976 | 1 | 7,742 | training |
A-58 | 1-tert-butyl-4-methylbenzene | InChI=1S/C11H16/c1-9-5-7-10(8-6-9)11(2,3)4/h5-8H,1-4H3 | QCWXDVFBZVHKLV-UHFFFAOYSA-N | Cc1ccc(C(C)(C)C)cc1 | -4.472022 | 0.048455 | 2 | G3 | 148.249 | 3.29252 | 49.879 | 11 | 0 | 0 | 0 | 0 | 60 | 1 | 0 | 0 | 1 | 0 | 69.256114 | 2.993755 | 223.210377 | 1 | 7,742 | training |
A-61 | cyclohexanecarboxylic acid | InChI=1S/C7H12O2/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H,8,9) | NZNMSOFKMUBTKW-UHFFFAOYSA-N | O=C(O)C1CCCCC1 | -1.445032 | 0.182484 | 2 | G3 | 128.171 | 1.6513 | 34.2108 | 9 | 1 | 1 | 2 | 1 | 52 | 0 | 1 | 1 | 1 | 37.3 | 54.878828 | 2.312192 | 103.483778 | 1 | 7,742 | training |
A-62 | pentasodium 5-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}-3-[(E)-2-(1,5-disulfonatonaphthalen-2-yl)diazen-1-yl]-4-hydroxynaphthalene-2,7-disulfonate | InChI=1S/C31H24ClN7O19S6.5Na/c32-29-35-30(33-16-3-1-4-17(13-16)59(41,42)10-9-58-64(55,56)57)37-31(36-29)34-22-14-18(60(43,44)45)11-15-12-24(62(49,50)51)26(27(40)25(15)22)39-38-21-8-7-19-20(28(21)63(52,53)54)5-2-6-23(19)61(46,47)48;;;;;/h1-8,11-14,38H,9-10H2,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H2,33,34,35,36,37);;;;;/q;5*+1/p-5/b39-26+;;;;; | NVNQRAOQGCJYDU-QUSWNXLDSA-I | O=C1/C(=N/Nc2ccc3c(S(=O)(=O)[O-])cccc3c2S(=O)(=O)[O-])C(S(=O)(=O)[O-])=Cc2cc(S(=O)(=O)[O-])cc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c4)n3)c21 | -0.410898 | 0 | 1 | G1 | 1,136.328 | -14.3013 | 212.8884 | 69 | 26 | 3 | 38 | 15 | 340 | 5 | 0 | 1 | 6 | 433.56 | 507.575472 | 0.000005 | 3,615.453397 | 1 | 7,742 | training |
A-63 | N,N'-bis(3-phenylprop-2-en-1-ylidene)hexane-1,6-diamine | InChI=1S/C24H28N2/c1(9-19-25-21-11-17-23-13-5-3-6-14-23)2-10-20-26-22-12-18-24-15-7-4-8-16-24/h3-8,11-18,21-22H,1-2,9-10,19-20H2/b17-11+,18-12+,25-21?,26-22? | ATPFMBHTMKBVLS-NCDJPSHJSA-N | C(/C=C/c1ccccc1)=NCCCCCCN=C/C=C/c1ccccc1 | -3.893739 | 0 | 1 | G1 | 344.502 | 6.1152 | 116.138 | 26 | 2 | 0 | 2 | 11 | 134 | 2 | 0 | 0 | 2 | 24.72 | 157.279242 | 1.442325 | 634.005207 | 1 | 7,742 | training |
A-65 | 2-(benzotriazol-2-yl)-6-[[3-(benzotriazol-2-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol | InChI=1S/C41H50N6O2/c1-38(2,3)24-40(7,8)28-20-26(36(48)34(22-28)46-42-30-15-11-12-16-31(30)43-46)19-27-21-29(41(9,10)25-39(4,5)6)23-35(37(27)49)47-44-32-17-13-14-18-33(32)45-47/h11-18,20-23,48-49H,19,24-25H2,1-10H3 | FQUNFJULCYSSOP-UHFFFAOYSA-N | CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1 | -7.973716 | 1.855924 | 3 | G4 | 658.891 | 9.584 | 198.0616 | 49 | 8 | 2 | 8 | 8 | 256 | 6 | 0 | 0 | 6 | 101.88 | 289.349168 | 1.552691 | 1,937.716888 | 1 | 7,742 | training |
A-68 | [2-({4-[(E)-2-(2-chloro-4-nitrophenyl)diazen-1-yl]phenyl}(ethyl)amino)ethyl]trimethylazanium chloride | InChI=1S/C19H25ClN5O2.ClH/c1-5-23(12-13-25(2,3)4)16-8-6-15(7-9-16)21-22-19-11-10-17(24(26)27)14-18(19)20;/h6-11,14H,5,12-13H2,1-4H3;1H/q+1;/p-1 | ZFRUNHQZTYGGDY-UHFFFAOYSA-M | CCN(CC[N+](C)(C)C)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1 | -3.0387 | 0 | 1 | G1 | 426.348 | 2.2001 | 109.5108 | 28 | 5 | 0 | 9 | 8 | 152 | 2 | 0 | 0 | 2 | 71.1 | 176.328844 | 0.000004 | 820.063965 | 1 | 7,742 | training |
A-69 | 2-(morpholin-4-ylsulfanyl)-1,3-benzothiazole | InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 | MHKLKWCYGIBEQF-UHFFFAOYSA-N | c1ccc2sc(SN3CCOCC3)nc2c1 | -3.810963 | 0 | 1 | G1 | 252.364 | 2.6356 | 67.869 | 16 | 5 | 0 | 5 | 2 | 84 | 2 | 1 | 1 | 3 | 25.36 | 102.558883 | 1.777897 | 446.544228 | 1 | 7,742 | training |
A-71 | tetrasodium 7-[(E)-2-[2-(carbamoylamino)-4-{[4-chloro-6-({3-[2-(sulfonatooxy)ethanesulfonyl]phenyl}amino)-1,3,5-triazin-2-yl]amino}phenyl]diazen-1-yl]naphthalene-1,3,6-trisulfonate | InChI=1S/C28H24ClN9O16S5.4Na/c29-25-34-27(31-15-2-1-3-17(10-15)55(40,41)7-6-54-59(51,52)53)36-28(35-25)32-16-4-5-20(21(11-16)33-26(30)39)37-38-22-13-19-14(9-24(22)58(48,49)50)8-18(56(42,43)44)12-23(19)57(45,46)47;;;;/h1-5,8-13H,6-7H2,(H3,30,33,39)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H2,31,32,34,35,36);;;;/q;4*+1/p-4 | UIEBGVDTKLYGTN-UHFFFAOYSA-J | NC(=O)Nc1cc(Nc2nc(Cl)nc(Nc3cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c3)n2)ccc1N=Nc1cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-] | -0.426136 | 0 | 1 | G1 | 1,026.263 | -9.9498 | 197.2081 | 63 | 23 | 4 | 35 | 15 | 314 | 5 | 0 | 0 | 5 | 414.74 | 451.055254 | 0.000005 | 3,157.93203 | 1 | 7,742 | training |
A-72 | disodium 7-{[4-chloro-6-(dodecylamino)-1,3,5-triazin-2-yl]amino}-4-hydroxy-3-(2-{4-[2-(4-sulfonatophenyl)diazen-1-yl]phenyl}diazen-1-yl)naphthalene-2-sulfonate | InChI=1S/C37H42ClN9O7S2.2Na/c1-2-3-4-5-6-7-8-9-10-11-22-39-36-41-35(38)42-37(43-36)40-29-18-21-31-25(23-29)24-32(56(52,53)54)33(34(31)48)47-46-27-14-12-26(13-15-27)44-45-28-16-19-30(20-17-28)55(49,50)51;;/h12-21,23-24,48H,2-11,22H2,1H3,(H,49,50,51)(H,52,53,54)(H2,39,40,41,42,43);;/q;2*+1/p-2 | VDKPMRJPMMEELL-UHFFFAOYSA-L | CCCCCCCCCCCCNc1nc(Cl)nc(Nc2ccc3c(O)c(N=Nc4ccc(N=Nc5ccc(S(=O)(=O)[O-])cc5)cc4)c(S(=O)(=O)[O-])cc3c2)n1 | -3.358911 | 0 | 1 | G1 | 868.35 | 4.1072 | 211.2286 | 58 | 16 | 3 | 21 | 20 | 296 | 5 | 0 | 0 | 5 | 246.8 | 386.497451 | 0.000004 | 2,411.468973 | 1 | 7,742 | training |
A-73 | S-ethyl dipropylthiocarbamate | InChI=1S/C9H19NOS/c1-4-7-10(8-5-2)9(11)12-6-3/h4-8H2,1-3H3 | GUVLYNGULCJVDO-UHFFFAOYSA-N | CCCN(CCC)C(=O)SCC | -2.703174 | 0.018736 | 2 | G3 | 189.324 | 2.9815 | 55.683 | 12 | 2 | 0 | 3 | 5 | 72 | 0 | 0 | 0 | 0 | 20.31 | 79.703254 | 3.810795 | 121.696943 | 1 | 7,742 | training |
A-74 | 2-[({4-[(oxiran-2-ylmethoxy)methyl]cyclohexyl}methoxy)methyl]oxirane | InChI=1S/C14H24O4/c1-2-12(6-16-8-14-10-18-14)4-3-11(1)5-15-7-13-9-17-13/h11-14H,1-10H2 | VQMQXWYQIIUJIT-UHFFFAOYSA-N | C1CC(COCC2CO2)CCC1COCC1CO1 | -1.835797 | 0 | 1 | G1 | 256.342 | 1.6236 | 66.566 | 18 | 4 | 0 | 4 | 8 | 104 | 0 | 3 | 3 | 3 | 43.52 | 108.920186 | 1.206722 | 216.178546 | 1 | 7,742 | training |
A-76 | pentacalcium hydroxide triphosphate | InChI=1S/5Ca.3H3O4P.H2O/c;;;;;3*1-5(2,3)4;/h;;;;;3*(H3,1,2,3,4);1H2/q5*+2;;;;/p-10 | XYJRXVWERLGGKC-UHFFFAOYSA-D | O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-] | -4.141901 | 1.043888 | 2 | G2 | 502.307 | -10.5546 | 53.5253 | 21 | 13 | 0 | 21 | 0 | 104 | 0 | 0 | 0 | 0 | 288.75 | 268.2425 | -0 | 213.838995 | 1 | 7,742 | training |
A-77 | 6H-dibenzo[c,e][1,2]oxaphosphinine 6-oxide | InChI=1S/C12H8O2P/c13-15-12-8-4-2-6-10(12)9-5-1-3-7-11(9)14-15/h1-8H/q+1 | DWSWCPPGLRSPIT-UHFFFAOYSA-N | O=[p+]1oc2ccccc2c2ccccc21 | -1.779623 | 0 | 1 | G1 | 215.168 | 4.3284 | 61.3265 | 15 | 2 | 0 | 3 | 0 | 72 | 3 | 0 | 0 | 3 | 30.21 | 86.97797 | 2.702246 | 700.376007 | 1 | 7,742 | training |
A-79 | ethenyl benzoate | InChI=1S/C9H8O2/c1-2-11-9(10)8-6-4-3-5-7-8/h2-7H,1H2 | KOZCZZVUFDCZGG-UHFFFAOYSA-N | C=COC(=O)c1ccccc1 | -2.622959 | 0 | 1 | G1 | 148.161 | 1.9869 | 42.0545 | 11 | 2 | 0 | 2 | 2 | 56 | 1 | 0 | 0 | 1 | 26.3 | 65.111694 | 2.766605 | 251.52506 | 1 | 7,742 | training |
A-80 | methyl 4-tert-butylbenzoate | InChI=1S/C12H16O2/c1-12(2,3)10-7-5-9(6-8-10)11(13)14-4/h5-8H,1-4H3 | UPIJOAFHOIWPLT-UHFFFAOYSA-N | COC(=O)c1ccc(C(C)(C)C)cc1 | -3.739816 | 0 | 1 | G1 | 192.258 | 2.7707 | 56.4815 | 14 | 2 | 0 | 2 | 1 | 76 | 1 | 0 | 0 | 1 | 26.3 | 84.896123 | 2.949984 | 317.17012 | 1 | 7,742 | training |
A-81 | 2,2-dimethyl-3-(3-methylphenyl)propan-1-ol | InChI=1S/C12H18O/c1-10-5-4-6-11(7-10)8-12(2,3)9-13/h4-7,13H,8-9H2,1-3H3 | FYMOBFDUZIDKMI-UHFFFAOYSA-N | Cc1cccc(CC(C)(C)CO)c1 | -2.826535 | 0 | 1 | G1 | 178.275 | 2.55602 | 55.7498 | 13 | 1 | 1 | 1 | 3 | 72 | 1 | 0 | 0 | 1 | 20.23 | 80.41529 | 2.743152 | 276.207895 | 1 | 7,742 | training |
A-83 | (2E)-3,7-dimethylocta-2,6-dien-1-yl acetate | InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8- | HIGQPQRQIQDZMP-FLIBITNWSA-N | CC(=O)OC/C=C(/C)CCC=C(C)C | -3.754953 | 0 | 1 | G1 | 196.29 | 3.2422 | 59.055 | 14 | 2 | 0 | 2 | 5 | 80 | 0 | 0 | 0 | 0 | 26.3 | 86.649476 | 3.670449 | 232.706284 | 1 | 7,742 | training |
A-91 | 2-(2-phenylphenoxy)ethyl prop-2-enoate | InChI=1S/C17H16O3/c1-2-17(18)20-13-12-19-16-11-7-6-10-15(16)14-8-4-3-5-9-14/h2-11H,1,12-13H2 | VAZQKPWSBFZARZ-UHFFFAOYSA-N | C=CC(=O)OCCOc1ccccc1-c1ccccc1 | -3.951519 | 0 | 1 | G1 | 268.312 | 3.4616 | 78.529 | 20 | 3 | 0 | 3 | 6 | 102 | 2 | 0 | 0 | 2 | 35.53 | 118.012217 | 2.018277 | 575.798805 | 1 | 7,742 | training |
A-94 | 3-[(3-sulfanylpropanoyl)oxy]-2,2-bis({[(3-sulfanylpropanoyl)oxy]methyl})propyl 3-sulfanylpropanoate | InChI=1S/C17H28O8S4/c18-13(1-5-26)22-9-17(10-23-14(19)2-6-27,11-24-15(20)3-7-28)12-25-16(21)4-8-29/h26-29H,1-12H2 | JOBBTVPTPXRUBP-UHFFFAOYSA-N | O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS | -5.123169 | 0.018245 | 3 | G5 | 488.671 | 1.4252 | 120.149 | 29 | 12 | 4 | 12 | 16 | 168 | 0 | 0 | 0 | 0 | 105.2 | 192.298861 | 5.354118 | 436.052506 | 1 | 7,742 | training |
A-100 | 4-[2-(4-hydroxy-3,5-dimethylphenyl)propan-2-yl]-2,6-dimethylphenol | InChI=1S/C19H24O2/c1-11-7-15(8-12(2)17(11)20)19(5,6)16-9-13(3)18(21)14(4)10-16/h7-10,20-21H,1-6H3 | ODJUOZPKKHIEOZ-UHFFFAOYSA-N | Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O | -4.952869 | 0 | 1 | G1 | 284.399 | 4.65738 | 87.2896 | 21 | 2 | 2 | 2 | 2 | 112 | 2 | 0 | 0 | 2 | 40.46 | 126.63156 | 2.614907 | 591.197921 | 1 | 7,742 | training |
A-101 | 1,3-bis(octadecanoyloxy)propan-2-yl octadecanoate | InChI=1S/C57H110O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-55(58)61-52-54(63-57(60)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)53-62-56(59)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h54H,4-53H2,1-3H3 | DCXXMTOCNZCJGO-UHFFFAOYSA-N | CCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC | -5.473001 | 0 | 1 | G1 | 891.501 | 18.7691 | 270.436 | 63 | 6 | 0 | 6 | 53 | 374 | 0 | 0 | 0 | 0 | 78.9 | 393.001211 | 4.29617 | 885.583227 | 1 | 7,742 | training |
A-106 | ethyl 3,5,5-trimethylhexanoate | InChI=1S/C11H22O2/c1-6-13-10(12)7-9(2)8-11(3,4)5/h9H,6-8H2,1-5H3 | NMZMQQBBZRGLPJ-UHFFFAOYSA-N | CCOC(=O)CC(C)CC(C)(C)C | -3.823043 | 0.025393 | 3 | G5 | 186.295 | 3.0119 | 54.486 | 13 | 2 | 0 | 2 | 4 | 78 | 0 | 0 | 0 | 0 | 26.3 | 81.66374 | 3.740275 | 155.963439 | 1 | 7,742 | training |
A-111 | 5-Ethyl-2-methylpyridine | InChI=1S/C8H11N/c1-3-8-5-4-7(2)9-6-8/h4-6H,3H2,1-2H3 | NTSLROIKFLNUIJ-UHFFFAOYSA-N | CCc1ccc(C)nc1 | -1.00426 | 0 | 1 | G1 | 121.183 | 1.95242 | 38.352 | 9 | 1 | 0 | 1 | 1 | 48 | 1 | 0 | 0 | 1 | 12.89 | 55.745877 | 2.881556 | 176.264053 | 1 | 7,742 | training |
A-113 | (1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl (2S)-2-hydroxypropanoate | InChI=1S/C13H24O3/c1-8(2)11-6-5-9(3)7-12(11)16-13(15)10(4)14/h8-12,14H,5-7H2,1-4H3/t9-,10+,11+,12-/m1/s1 | UJNOLBSYLSYIBM-NOOOWODRSA-N | CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@H](C)O | -2.979987 | 0 | 1 | G1 | 228.332 | 2.3712 | 62.9038 | 16 | 3 | 1 | 3 | 3 | 94 | 0 | 1 | 1 | 1 | 46.53 | 98.182026 | 2.607346 | 235.332206 | 1 | 7,742 | training |
A-115 | disodium 5-methyl-2-({4-[(4-methyl-2-sulfonatophenyl)amino]-9,10-dioxo-9,10-dihydroanthracen-1-yl}amino)benzene-1-sulfonate | InChI=1S/C28H22N2O8S2.2Na/c1-15-7-9-19(23(13-15)39(33,34)35)29-21-11-12-22(30-20-10-8-16(2)14-24(20)40(36,37)38)26-25(21)27(31)17-5-3-4-6-18(17)28(26)32;;/h3-14,29-30H,1-2H3,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2 | FPAYXBWMYIMERV-UHFFFAOYSA-L | Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1 | -1.427031 | 0 | 1 | G1 | 622.588 | -1.61776 | 144.5988 | 42 | 10 | 2 | 14 | 6 | 204 | 4 | 0 | 1 | 5 | 172.6 | 286.563463 | 0.000002 | 1,836.595334 | 1 | 7,742 | training |
A-117 | 2-phenoxyethyl 2-methylprop-2-enoate | InChI=1S/C12H14O3/c1-10(2)12(13)15-9-8-14-11-6-4-3-5-7-11/h3-7H,1,8-9H2,2H3 | CEXQWAAGPPNOQF-UHFFFAOYSA-N | C=C(C)C(=O)OCCOc1ccccc1 | -2.952647 | 0 | 1 | G1 | 206.241 | 2.1847 | 57.71 | 15 | 3 | 0 | 3 | 5 | 80 | 1 | 0 | 0 | 1 | 35.53 | 89.320065 | 2.17725 | 329.980285 | 1 | 7,742 | training |
A-122 | (2-phenoxyethoxy)benzene | InChI=1S/C14H14O2/c1-3-7-13(8-4-1)15-11-12-16-14-9-5-2-6-10-14/h1-10H,11-12H2 | XCSGHNKDXGYELG-UHFFFAOYSA-N | c1ccc(OCCOc2ccccc2)cc1 | -3.988527 | 0 | 1 | G1 | 214.264 | 3.1444 | 63.874 | 16 | 2 | 0 | 2 | 5 | 82 | 2 | 0 | 0 | 2 | 18.46 | 95.445472 | 1.698217 | 356.095223 | 1 | 7,742 | training |
A-123 | 4-[(4-amino-2-chloro-3,5-diethylphenyl)methyl]-3-chloro-2,6-diethylaniline | InChI=1S/C21H28Cl2N2/c1-5-12-9-14(18(22)16(7-3)20(12)24)11-15-10-13(6-2)21(25)17(8-4)19(15)23/h9-10H,5-8,11,24-25H2,1-4H3 | VIOMIGLBMQVNLY-UHFFFAOYSA-N | CCc1cc(Cc2cc(CC)c(N)c(CC)c2Cl)c(Cl)c(CC)c1N | -7.278039 | 0 | 1 | G1 | 379.375 | 5.9982 | 112.0468 | 25 | 2 | 2 | 4 | 6 | 136 | 2 | 0 | 0 | 2 | 52.04 | 161.05929 | 2.605266 | 716.941121 | 1 | 7,742 | training |
A-124 | sodium 1-amino-9,10-dioxo-4-({2,4,6-trimethyl-3-[(phenylformamido)methyl]phenyl}amino)-9,10-dihydroanthracene-2-sulfonate | InChI=1S/C31H27N3O6S.Na/c1-16-13-17(2)28(18(3)22(16)15-33-31(37)19-9-5-4-6-10-19)34-23-14-24(41(38,39)40)27(32)26-25(23)29(35)20-11-7-8-12-21(20)30(26)36;/h4-14,34H,15,32H2,1-3H3,(H,33,37)(H,38,39,40);/q;+1/p-1 | OFHDOLUPOLKDSG-UHFFFAOYSA-M | Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1CNC(=O)c1ccccc1 | -1.439605 | 0 | 1 | G1 | 591.621 | 1.55116 | 153.6725 | 42 | 8 | 3 | 11 | 6 | 208 | 4 | 0 | 1 | 5 | 158.49 | 265.117666 | 0.000004 | 1,889.081184 | 1 | 7,742 | training |
A-125 | 2-propylpentanoic acid | InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10) | NIJJYAXOARWZEE-UHFFFAOYSA-N | CCCC(CCC)C(=O)O | -1.857977 | 0 | 1 | G1 | 144.214 | 2.2874 | 40.9418 | 10 | 1 | 1 | 2 | 5 | 60 | 0 | 0 | 0 | 0 | 37.3 | 62.249602 | 3.609578 | 93.430714 | 1 | 7,742 | training |
A-127 | zinc di(benzothiazol-2-yl) disulphide | InChI=1S/2C7H5NS2.Zn/c2*9-7-8-5-3-1-2-4-6(5)10-7;/h2*1-4H,(H,8,9);/q;;+2/p-2 | PGNWIWKMXVDXHP-UHFFFAOYSA-L | [S-]c1nc2ccccc2s1.[S-]c1nc2ccccc2s1 | -4.285896 | 0 | 1 | G1 | 397.89 | 4.4017 | 90.502 | 21 | 6 | 0 | 7 | 0 | 100 | 4 | 0 | 0 | 4 | 25.78 | 153.771141 | 0 | 718.067291 | 1 | 7,742 | training |
A-128 | 2-(2-{[2-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane; 2-(2-{[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane; 2-(4-{[4-(oxiran-2-ylmethoxy)phenyl]methyl}phenoxymethyl)oxirane | InChI=1S/C6H6O.C3H5ClO.CH2O/c7-6-4-2-1-3-5-6;4-1-3-2-5-3;1-2/h1-5,7H;3H,1-2H2;1H2 | IRJIVOLJTYKLEH-UHFFFAOYSA-N | C=O.ClCC1CO1.Oc1ccccc1 | -4.034757 | 0 | 1 | G1 | 216.664 | 1.8313 | 55.6878 | 14 | 3 | 1 | 4 | 1 | 78 | 1 | 1 | 1 | 2 | 49.83 | 88.26957 | 0 | 224.068537 | 1 | 7,742 | training |
A-134 | 2-(chloromethyl)oxirane; 4-[2-(4-hydroxyphenyl)propan-2-yl]phenol; 2-methylprop-2-enoic acid | InChI=1S/C15H16O2.C4H6O2.C3H5ClO/c1-15(2,11-3-7-13(16)8-4-11)12-5-9-14(17)10-6-12;1-3(2)4(5)6;4-1-3-2-5-3/h3-10,16-17H,1-2H3;1H2,2H3,(H,5,6);3H,1-2H2 | HXMNCTCIJUKTBN-UHFFFAOYSA-N | C=C(C)C(=O)O.CC(C)(c1ccc(O)cc1)c1ccc(O)cc1.ClCC1CO1 | -5.229283 | 0 | 1 | G1 | 406.906 | 4.6948 | 111.2514 | 28 | 4 | 3 | 6 | 4 | 152 | 2 | 1 | 1 | 3 | 90.29 | 170.415181 | 0 | 703.019051 | 1 | 7,742 | training |
A-141 | 2H-chromen-2-one | InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H | ZYGHJZDHTFUPRJ-UHFFFAOYSA-N | O=c1ccc2ccccc2o1 | -1.88603 | 0.640507 | 3 | G4 | 146.145 | 1.793 | 42.484 | 11 | 2 | 0 | 2 | 0 | 54 | 2 | 0 | 0 | 2 | 30.21 | 63.079407 | 2.935351 | 428.510821 | 1 | 7,742 | training |
A-143 | hydrogen [4-[[4-(diethylamino)-o-tolyl][4-[ethyl(3-sulphonatobenzyl)amino]phenyl]methylene]cyclohexa-2,5-dien-1-ylidene](ethyl)(3-sulphonatobenzyl)ammonium, sodium salt | InChI=1S/C42H47N3O6S2.Na/c1-6-43(7-2)38-24-25-41(31(5)26-38)42(34-16-20-36(21-17-34)44(8-3)29-32-12-10-14-39(27-32)52(46,47)48)35-18-22-37(23-19-35)45(9-4)30-33-13-11-15-40(28-33)53(49,50)51;/h10-28H,6-9,29-30H2,1-5H3,(H-,46,47,48,49,50,51);/q;+1/p-1 | IXNUVCLIRYUKFB-UHFFFAOYSA-M | CCN(CC)c1ccc([C+](c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)c2ccc(N(CC)Cc3cccc(S(=O)(=O)[O-])c3)cc2)c(C)c1 | -0.622978 | 0 | 1 | G1 | 775.969 | 4.72561 | 210.4314 | 54 | 9 | 0 | 12 | 16 | 278 | 5 | 0 | 0 | 5 | 124.12 | 342.989258 | 0.000006 | 2,098.802645 | 1 | 7,742 | training |
A-145 | disodium 5-[(E)-2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]-2-{4-[(E)-2-(5-hydroxy-3-methyl-1-phenyl-1H-pyrazol-4-yl)diazen-1-yl]-2-sulfonatophenyl}benzene-1-sulfonate | InChI=1S/C32H26N8O8S2.2Na/c1-19-29(31(41)39(37-19)23-9-5-3-6-10-23)35-33-21-13-15-25(27(17-21)49(43,44)45)26-16-14-22(18-28(26)50(46,47)48)34-36-30-20(2)38-40(32(30)42)24-11-7-4-8-12-24;;/h3-18,29-30H,1-2H3,(H,43,44,45)(H,46,47,48);;/q;2*+1/p-2 | ZRYQXQUPWQNYSX-UHFFFAOYSA-L | CC1=NN(c2ccccc2)C(=O)C1N=Nc1ccc(-c2ccc(N=NC3C(=O)N(c4ccccc4)N=C3C)cc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])c1 | -1.642781 | 0 | 1 | G1 | 758.706 | -1.0802 | 178.4864 | 52 | 14 | 0 | 20 | 9 | 254 | 4 | 0 | 2 | 6 | 229.18 | 342.061816 | 0.000003 | 2,210.600386 | 1 | 7,742 | training |
A-146 | (1R,2R,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate (1S,2S,4S)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl acetate | InChI=1S/C12H20O2/c1-8(13)14-10-7-9-5-6-12(10,4)11(9,2)3/h9-10H,5-7H2,1-4H3/t9-,10+,12-/m1/s1 | KGEKLUUHTZCSIP-JFGNBEQYSA-N | CC(=O)O[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C | -3.088778 | 0 | 1 | G1 | 196.29 | 2.7643 | 54.783 | 14 | 2 | 0 | 2 | 1 | 80 | 0 | 2 | 2 | 2 | 26.3 | 86.017019 | 2.22554 | 269.495295 | 1 | 7,742 | training |
A-148 | 2-methyl-1-phenylpropan-2-yl butanoate | InChI=1S/C14H20O2/c1-4-8-13(15)16-14(2,3)11-12-9-6-5-7-10-12/h5-7,9-10H,4,8,11H2,1-3H3 | SHSGYHAHMQLYRB-UHFFFAOYSA-N | CCCC(=O)OC(C)(C)Cc1ccccc1 | -4.135943 | 0 | 1 | G1 | 220.312 | 3.351 | 65.225 | 16 | 2 | 0 | 2 | 5 | 88 | 1 | 0 | 0 | 1 | 26.3 | 97.626007 | 2.54492 | 327.848395 | 1 | 7,742 | training |
A-150 | disodium 4,4'-[(2,4-dihydroxy-1,3-phenylene)didiazene-2,1-diyl]dinaphthalene-1-sulfonate | InChI=1S/C26H18N4O8S2.2Na/c31-22-12-9-21(29-27-19-10-13-23(39(33,34)35)17-7-3-1-5-15(17)19)26(32)25(22)30-28-20-11-14-24(40(36,37)38)18-8-4-2-6-16(18)20;;/h1-14,27-28H,(H,33,34,35)(H,36,37,38);;/q;2*+1/p-2/b29-21+,30-25+;; | UTIACSXEVKXHPT-XALLQCHJSA-L | O=c1cc/c(=N\Nc2ccc(S(=O)(=O)[O-])c3ccccc23)c(=O)/c1=N/Nc1ccc(S(=O)(=O)[O-])c2ccccc12 | -2.603841 | 0 | 1 | G1 | 622.548 | -4.7392 | 143.5478 | 42 | 12 | 2 | 16 | 6 | 202 | 5 | 0 | 0 | 5 | 197.32 | 282.146677 | 0.000002 | 2,288.251258 | 1 | 7,742 | training |
A-153 | 1-[(1-propoxypropan-2-yl)oxy]propan-2-ol | InChI=1S/C9H20O3/c1-4-5-11-7-9(3)12-6-8(2)10/h8-10H,4-7H2,1-3H3 | WEZPLQKRXDBPEP-UHFFFAOYSA-N | CCCOCC(C)OCC(C)O | -0.070053 | 0 | 1 | G1 | 176.256 | 1.1989 | 48.2048 | 12 | 3 | 1 | 3 | 7 | 74 | 0 | 0 | 0 | 0 | 38.69 | 74.680112 | 3.153178 | 93.774438 | 1 | 7,742 | training |
A-158 | octadec-9-enoic acid - N-(2-aminoethyl)ethane-1,2-diamine (1:1) | InChI=1S/C18H34O2.C4H13N3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;5-1-3-7-4-2-6/h9-10H,2-8,11-17H2,1H3,(H,19,20);7H,1-6H2/b10-9-; | PYBPYUAKCDQFCS-KVVVOXFISA-N | CCCCCCCC/C=C\CCCCCCCC(=O)O.NCCNCCN | -4.410087 | 0.39867 | 4 | G5 | 385.637 | 4.6019 | 118.0663 | 27 | 4 | 4 | 5 | 19 | 162 | 0 | 0 | 0 | 0 | 101.37 | 167.904663 | 0 | 305.933015 | 1 | 7,742 | training |
A-162 | 1-[2-[[4-[(2-chloro-4-nitrophenyl)azo]phenyl]ethylamino]ethyl]pyridinium acetate | InChI=1S/C21H21ClN5O2.C2H4O2/c1-2-26(15-14-25-12-4-3-5-13-25)18-8-6-17(7-9-18)23-24-21-11-10-19(27(28)29)16-20(21)22;1-2(3)4/h3-13,16H,2,14-15H2,1H3;1H3,(H,3,4)/q+1;/p-1 | WQIDMVKHMHGZPN-UHFFFAOYSA-M | CCN(CC[n+]1ccccc1)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2Cl)cc1 | -1.52189 | 0 | 1 | G1 | 469.929 | 4.2338 | 123.9294 | 33 | 7 | 0 | 10 | 8 | 172 | 3 | 0 | 0 | 3 | 115.11 | 196.289304 | 0.000001 | 1,087.765708 | 1 | 7,742 | training |
A-167 | diphenyl carbonate | InChI=1S/C13H10O3/c14-13(15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H | ROORDVPLFPIABK-UHFFFAOYSA-N | O=C(Oc1ccccc1)Oc1ccccc1 | -4.216917 | 0 | 1 | G1 | 214.22 | 3.2644 | 59.536 | 16 | 3 | 0 | 3 | 2 | 80 | 2 | 0 | 0 | 2 | 35.53 | 93.242052 | 1.952194 | 407.618627 | 1 | 7,742 | training |
A-168 | vinyl 2-ethylhexanoate | InChI=1S/C10H18O2/c1-4-7-8-9(5-2)10(11)12-6-3/h6,9H,3-5,7-8H2,1-2H3 | IGBZOHMCHDADGY-UHFFFAOYSA-N | C=COC(=O)C(CC)CCCC | -4.151911 | 0 | 1 | G1 | 170.252 | 2.8895 | 49.595 | 12 | 2 | 0 | 2 | 6 | 70 | 0 | 0 | 0 | 0 | 26.3 | 74.609194 | 3.780192 | 140.774006 | 1 | 7,742 | training |
A-169 | 2-methyl-N-[(2-methylprop-2-enamido)methyl]prop-2-enamide | InChI=1S/C9H14N2O2/c1-6(2)8(12)10-5-11-9(13)7(3)4/h1,3,5H2,2,4H3,(H,10,12)(H,11,13) | TURITJIWSQEMDB-UHFFFAOYSA-N | C=C(C)C(=O)NCNC(=O)C(=C)C | -1.189237 | 0 | 1 | G1 | 182.223 | 0.3285 | 50.7804 | 13 | 2 | 2 | 4 | 4 | 72 | 0 | 0 | 0 | 0 | 58.2 | 77.70235 | 3.689373 | 230.340316 | 1 | 7,742 | training |
A-170 | (1Z,5Z)-cycloocta-1,5-diene | InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2/b2-1-,8-7- | VYXHVRARDIDEHS-QGTKBVGQSA-N | C1=C\CC/C=C\CC/1 | -2.965977 | 0 | 1 | G1 | 108.184 | 2.6728 | 36.748 | 8 | 0 | 0 | 0 | 0 | 44 | 0 | 0 | 1 | 1 | 0 | 50.908809 | 2.285714 | 72.605938 | 1 | 7,742 | training |
A-171 | (3-isocyanatopropyl)trimethoxysilane | InChI=1S/C7H15NO4Si/c1-10-13(11-2,12-3)6-4-5-8-7-9/h4-6H2,1-3H3 | FMGBDYLOANULLW-UHFFFAOYSA-N | CO[Si](CCCN=C=O)(OC)OC | -3.256981 | 0 | 1 | G1 | 205.286 | 0.5904 | 49.1935 | 13 | 5 | 0 | 6 | 7 | 76 | 0 | 0 | 0 | 0 | 57.12 | 79.077357 | 3.873429 | 169.066693 | 1 | 7,742 | training |
A-172 | (3-chloropropyl)triethoxysilane | InChI=1S/C9H21ClO3Si/c1-4-11-14(12-5-2,13-6-3)9-7-8-10/h4-9H2,1-3H3 | KSCAZPYHLGGNPZ-UHFFFAOYSA-N | CCO[Si](CCCCl)(OCC)OCC | -3.328583 | 0 | 1 | G1 | 240.803 | 2.6637 | 60.776 | 14 | 3 | 0 | 5 | 9 | 86 | 0 | 0 | 0 | 0 | 27.69 | 93.053663 | 4.21067 | 118.205924 | 1 | 7,742 | training |
A-176 | 1,2-dibutyl benzene-1,2-dicarboxylate | InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 | DOIRQSBPFJWKBE-UHFFFAOYSA-N | CCCCOC(=O)c1ccccc1C(=O)OCCCC | -4.387683 | 0.057297 | 5 | G5 | 278.348 | 3.6004 | 76.823 | 20 | 4 | 0 | 4 | 8 | 110 | 1 | 0 | 0 | 1 | 52.6 | 119.630959 | 2.712391 | 398.857942 | 1 | 7,742 | training |
A-177 | sodium 3-{[9,10-dioxo-4-({2,4,6-trimethyl-3-[(sodiooxy)sulfonyl]phenyl}amino)-9,10-dihydroanthracen-1-yl]amino}-2,4,6-trimethylbenzene-1-sulfonate | InChI=1S/C32H30N2O8S2.2Na/c1-15-13-17(3)31(43(37,38)39)19(5)27(15)33-23-11-12-24(26-25(23)29(35)21-9-7-8-10-22(21)30(26)36)34-28-16(2)14-18(4)32(20(28)6)44(40,41)42;;/h7-14,33-34H,1-6H3,(H,37,38,39)(H,40,41,42);;/q;2*+1/p-2 | UHXQPQCJDDSMCB-UHFFFAOYSA-L | Cc1cc(C)c(S(=O)(=O)[O-])c(C)c1Nc1ccc(Nc2c(C)cc(C)c(S(=O)(=O)[O-])c2C)c2c1C(=O)c1ccccc1C2=O | -1.792261 | 0 | 1 | G1 | 678.696 | -0.38408 | 163.5468 | 46 | 10 | 2 | 14 | 6 | 228 | 4 | 0 | 1 | 5 | 172.6 | 312.023231 | 0.000003 | 2,027.663603 | 1 | 7,742 | training |
A-178 | 4-benzoylbenzene-1,2,3-triol | InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H | HTQNYBBTZSBWKL-UHFFFAOYSA-N | O=C(c1ccccc1)c1ccc(O)c(O)c1O | -3.345108 | 0 | 1 | G1 | 230.219 | 2.0344 | 61.3109 | 17 | 4 | 3 | 4 | 2 | 86 | 2 | 0 | 0 | 2 | 77.76 | 97.397663 | 2.492154 | 561.132188 | 1 | 7,742 | training |
A-184 | {2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy}boronic acid 2-hydroxy-3-{[hydroxy({2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy})boranyl]oxy}propyl (9Z)-octadec-9-enoate 3-{[bis({2-hydroxy-3-[(9Z)-octadec-9-enoyloxy]propoxy})boranyl]oxy}-2-hydroxypropyl (9Z)-octadec-9-enoate | InChI=1S/C63H117BO12.C42H79BO9.C21H41BO6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-49-61(68)71-52-58(65)55-74-64(75-56-59(66)53-72-62(69)50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)76-57-60(67)54-73-63(70)51-48-45-42-39-36-33-30-27-24-21-18-15-12-9-6-3;1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41(46)49-35-39(44)37-51-43(48)52-38-40(45)36-50-42(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)27-18-20(23)19-28-22(25)26/h25-30,58-60,65-67H,4-24,31-57H2,1-3H3;17-20,39-40,44-45,48H,3-16,21-38H2,1-2H3;9-10,20,23,25-26H,2-8,11-19H2,1H3/b28-25-,29-26-,30-27-;19-17-,20-18-;10-9- | VBCPUMZLCRUHTJ-VVUJETCRSA-N | CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COB(O)O.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COB(O)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC.CCCCCCCC/C=C\CCCCCCCC(=O)OCC(O)COB(OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC)OCC(O)COC(=O)CCCCCCC/C=C\CCCCCCCC | -5.345705 | 0 | 1 | G1 | 2,216.691 | 29.64 | 638.1372 | 156 | 27 | 9 | 30 | 120 | 912 | 0 | 0 | 0 | 0 | 395.25 | 952.49336 | -0.000003 | 2,927.060118 | 1 | 7,742 | training |
A-188 | 4-(decanoyloxy)benzoic acid | InChI=1S/C17H24O4/c1-2-3-4-5-6-7-8-9-16(18)21-15-12-10-14(11-13-15)17(19)20/h10-13H,2-9H2,1H3,(H,19,20) | QTMHHQFADWIZCP-UHFFFAOYSA-N | CCCCCCCCCC(=O)Oc1ccc(C(=O)O)cc1 | -5.424548 | 0 | 1 | G1 | 292.375 | 4.4309 | 81.6463 | 21 | 3 | 1 | 4 | 10 | 116 | 1 | 0 | 0 | 1 | 63.6 | 125.67659 | 2.168623 | 436.608259 | 1 | 7,742 | training |
A-189 | 4,4,13,13-tetraethoxy-3,14-dioxa-8,9-dithia-4,13-disilahexadecane | InChI=1S/C18H42O6S2Si2/c1-7-19-27(20-8-2,21-9-3)17-13-15-25-26-16-14-18-28(22-10-4,23-11-5)24-12-6/h7-18H2,1-6H3 | FBBATURSCRIBHN-UHFFFAOYSA-N | CCO[Si](CCCSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC | -5.676542 | 0 | 1 | G1 | 474.834 | 5.2448 | 125.028 | 28 | 8 | 0 | 10 | 21 | 170 | 0 | 0 | 0 | 0 | 55.38 | 182.772666 | 4.137941 | 289.998413 | 1 | 7,742 | training |
A-191 | 3-methylbutyl (2E)-3-(4-methoxyphenyl)prop-2-enoate | InChI=1S/C15H20O3/c1-12(2)10-11-18-15(16)9-6-13-4-7-14(17-3)8-5-13/h4-9,12H,10-11H2,1-3H3/b9-6+ | UBNYRXMKIIGMKK-RMKNXTFCSA-N | COc1ccc(/C=C/C(=O)OCCC(C)C)cc1 | -5.491925 | 0 | 1 | G1 | 248.322 | 3.2977 | 72.442 | 18 | 3 | 0 | 3 | 6 | 98 | 1 | 0 | 0 | 1 | 35.53 | 108.414892 | 2.398341 | 390.70467 | 1 | 7,742 | training |
A-192 | 2-(hexadecanoylamino)acetic acid | InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22) | KVTFEOAKFFQCCX-UHFFFAOYSA-N | CCCCCCCCCCCCCCCC(=O)NCC(=O)O | -5.593123 | 0.044587 | 3 | G5 | 313.482 | 4.6685 | 90.9575 | 22 | 2 | 2 | 4 | 16 | 130 | 0 | 0 | 0 | 0 | 66.4 | 135.610407 | 3.107594 | 279.505834 | 1 | 7,742 | training |
A-193 | (1E,5E,9E)-cyclododeca-1,5,9-triene | InChI=1S/C12H18/c1-2-4-6-8-10-12-11-9-7-5-3-1/h1-2,7-10H,3-6,11-12H2/b2-1-,9-7-,10-8+ | ZOLLIQAKMYWTBR-UDIJVJLMSA-N | C1=C\CC/C=C/CC/C=C\CC/1 | -5.365156 | 0.19897 | 2 | G3 | 162.276 | 4.0092 | 55.122 | 12 | 0 | 0 | 0 | 0 | 66 | 0 | 0 | 1 | 1 | 0 | 75.678974 | 2.304111 | 121.193119 | 1 | 7,742 | training |
A-195 | bis({[bis(3,5,5-trimethylhexyl)carbamothioyl]sulfanyl})zinc | InChI=1S/2C19H39NS2.Zn/c2*1-15(13-18(3,4)5)9-11-20(17(21)22)12-10-16(2)14-19(6,7)8;/h2*15-16H,9-14H2,1-8H3,(H,21,22);/q;;+2/p-2 | YRZWCIIGZCKHBM-UHFFFAOYSA-L | CC(CCN(CCC(C)CC(C)(C)C)C(=S)[S-])CC(C)(C)C.CC(CCN(CCC(C)CC(C)(C)C)C(=S)[S-])CC(C)(C)C | -6.102527 | 0 | 1 | G1 | 754.698 | 13.3887 | 214.936 | 45 | 4 | 0 | 7 | 18 | 264 | 0 | 0 | 0 | 0 | 6.48 | 308.141728 | 5.345455 | 714.649419 | 1 | 7,742 | training |
A-196 | 2-[4-(bromomethyl)phenyl]benzonitrile | InChI=1S/C14H10BrN/c15-9-11-5-7-12(8-6-11)14-4-2-1-3-13(14)10-16/h1-8H,9H2 | LFFIEVAMVPCZNA-UHFFFAOYSA-N | N#Cc1ccccc1-c1ccc(CBr)cc1 | -6.656649 | 0 | 1 | G1 | 272.145 | 4.12018 | 69.224 | 16 | 1 | 0 | 2 | 2 | 78 | 2 | 0 | 0 | 2 | 23.79 | 103.478509 | 2.468747 | 523.17676 | 1 | 7,742 | training |
A-197 | 2,2,6,6-tetramethylpiperidin-4-yl hexadecanoate 2,2,6,6-tetramethylpiperidin-4-yl octadecanoate | InChI=1S/C27H53NO2.C25H49NO2/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)30-24-22-26(2,3)28-27(4,5)23-24;1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(27)28-22-20-24(2,3)26-25(4,5)21-22/h24,28H,6-23H2,1-5H3;22,26H,6-21H2,1-5H3 | KABHMUPUYPTLHI-UHFFFAOYSA-N | CCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1.CCCCCCCCCCCCCCCCCC(=O)OC1CC(C)(C)NC(C)(C)C1 | -6.214525 | 1 | 2 | G2 | 819.398 | 15.4204 | 250.6734 | 58 | 6 | 2 | 6 | 32 | 344 | 0 | 2 | 2 | 2 | 76.66 | 361.995327 | 0.000001 | 988.848528 | 1 | 7,742 | training |
A-198 | N-(2-ethylhexyl)-7-methyloctanamide | InChI=1S/C17H35NO/c1-5-7-12-16(6-2)14-18-17(19)13-10-8-9-11-15(3)4/h15-16H,5-14H2,1-4H3,(H,18,19) | CYJLFSMDQYFKRD-UHFFFAOYSA-N | CCCCC(CC)CNC(=O)CCCCCC(C)C | -5.731545 | 0 | 1 | G1 | 269.473 | 4.9255 | 84.2387 | 19 | 1 | 1 | 2 | 12 | 114 | 0 | 0 | 0 | 0 | 29.1 | 120.289709 | 3.512544 | 213.307604 | 1 | 7,742 | training |
A-201 | 1,1':4',1''-terphenyl | InChI=1S/C18H14/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16/h1-14H | XJKSTNDFUHDPQJ-UHFFFAOYSA-N | c1ccc(-c2ccc(-c3ccccc3)cc2)cc1 | -6.183336 | 0.461832 | 2 | G3 | 230.31 | 5.0206 | 77.314 | 18 | 0 | 0 | 0 | 2 | 86 | 3 | 0 | 0 | 3 | 0 | 107.545592 | 1.951466 | 548.716066 | 1 | 7,742 | training |
A-203 | pyrene | InChI=1S/C16H10/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14/h1-10H | BBEAQIROQSPTKN-UHFFFAOYSA-N | c1cc2ccc3cccc4ccc(c1)c2c34 | -6.178797 | 0.05882 | 3 | G5 | 202.256 | 4.584 | 70.146 | 16 | 0 | 0 | 0 | 0 | 74 | 4 | 0 | 0 | 4 | 0 | 93.455422 | 2.505956 | 666.619806 | 1 | 7,742 | training |
A-204 | 1,4-dibutyl benzene-1,4-dicarboxylate | InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-7-9-14(10-8-13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3 | LQLQDKBJAIILIQ-UHFFFAOYSA-N | CCCCOC(=O)c1ccc(C(=O)OCCCC)cc1 | -6.403195 | 0.688111 | 6 | G4 | 278.348 | 3.6004 | 76.823 | 20 | 4 | 0 | 4 | 8 | 110 | 1 | 0 | 0 | 1 | 52.6 | 119.630959 | 2.503712 | 381.607942 | 1 | 7,742 | training |
A-209 | 1-(4-methoxyphenyl)-4-(4-nitrophenyl)piperazine | InChI=1S/C17H19N3O3/c1-23-17-8-6-15(7-9-17)19-12-10-18(11-13-19)14-2-4-16(5-3-14)20(21)22/h2-9H,10-13H2,1H3 | AVCKOFMRPAJEPN-UHFFFAOYSA-N | COc1ccc(N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1 | -6.929013 | 0 | 1 | G1 | 313.357 | 2.93 | 90.5164 | 23 | 5 | 0 | 6 | 4 | 120 | 2 | 1 | 1 | 3 | 58.85 | 134.593565 | 1.617703 | 662.487877 | 1 | 7,742 | training |
A-212 | bis(8-methylnonyl) sebacate | InChI=1S/C30H58O4/c1-27(2)21-15-9-7-13-19-25-33-29(31)23-17-11-5-6-12-18-24-30(32)34-26-20-14-8-10-16-22-28(3)4/h27-28H,5-26H2,1-4H3 | OAXZVLMNNOOMGN-UHFFFAOYSA-N | CC(C)CCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC(C)C | -7.252395 | 0.275454 | 2 | G3 | 482.79 | 9.1868 | 143.934 | 34 | 4 | 0 | 4 | 25 | 202 | 0 | 0 | 0 | 0 | 52.6 | 211.872707 | 3.280659 | 416.721682 | 1 | 7,742 | training |
A-213 | 6'-(dibutylamino)-3'-methyl-2'-(phenylamino)-3H-spiro[2-benzofuran-1,9'-xanthene]-3-one | InChI=1S/C35H36N2O3/c1-4-6-19-37(20-7-5-2)26-17-18-29-33(22-26)39-32-21-24(3)31(36-25-13-9-8-10-14-25)23-30(32)35(29)28-16-12-11-15-27(28)34(38)40-35/h8-18,21-23,36H,4-7,19-20H2,1-3H3 | XAAILNNJDMIMON-UHFFFAOYSA-N | CCCCN(CCCC)c1ccc2c(c1)Oc1cc(C)c(Nc3ccccc3)cc1C21OC(=O)c2ccccc21 | -7.40425 | 0.324619 | 3 | G5 | 532.684 | 8.71322 | 161.1882 | 40 | 5 | 1 | 5 | 9 | 204 | 4 | 0 | 2 | 6 | 50.8 | 236.303695 | 1.512692 | 1,540.023187 | 1 | 7,742 | training |
A-215 | 2,2-difluoro-1,3-benzodioxole-4-carbaldehyde | InChI=1S/C8H4F2O3/c9-8(10)12-6-3-1-2-5(4-11)7(6)13-8/h1-4H | NIBFJPXGNVPNHK-UHFFFAOYSA-N | O=Cc1cccc2c1OC(F)(F)O2 | -2.155833 | 0 | 1 | G1 | 186.113 | 1.8206 | 38.0325 | 13 | 3 | 0 | 5 | 1 | 68 | 1 | 0 | 1 | 2 | 35.53 | 71.87514 | 2.506531 | 362.406814 | 1 | 7,742 | training |
A-216 | 1-amino-4-(ethylamino)-9,10-dioxo-9,10-dihydroanthracene-2-carbonitrile | InChI=1S/C17H13N3O2/c1-2-20-12-7-9(8-18)15(19)14-13(12)16(21)10-5-3-4-6-11(10)17(14)22/h3-7,20H,2,19H2,1H3 | ATXPWKWYLDEURI-UHFFFAOYSA-N | CCNc1cc(C#N)c(N)c2c1C(=O)c1ccccc1C2=O | -7.638281 | 0 | 1 | G1 | 291.31 | 2.34768 | 83.0401 | 22 | 5 | 2 | 5 | 2 | 108 | 2 | 0 | 1 | 3 | 95.98 | 126.912754 | 2.38681 | 862.938264 | 1 | 7,742 | training |