SMILES_Solute stringlengths 5 243 | Temperature_K float64 243 426 | Solvent stringclasses 218
values | SMILES_Solvent stringclasses 214
values | Solubility(mole_fraction) float64 0 0.95 | Solubility(mol/L) float64 0 310 ⌀ | LogS(mol/L) float64 -9.13 2.49 ⌀ | Compound_Name stringlengths 4 172 | CAS stringlengths 7 12 ⌀ | PubChem_CID float64 19 173M ⌀ | FDA_Approved stringclasses 2
values | Source stringlengths 17 34 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | 283.15 | ethanol | CCO | 0.000379 | 0.006564 | -2.18282 | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | 288.15 | ethanol | CCO | 0.000484 | 0.008338 | -2.078916 | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | 293.15 | ethanol | CCO | 0.000609 | 0.010444 | -1.981147 | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | 298.15 | ethanol | CCO | 0.000768 | 0.013104 | -1.882606 | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | 303.15 | ethanol | CCO | 0.000951 | 0.016135 | -1.79222 | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | 308.15 | ethanol | CCO | 0.001176 | 0.019842 | -1.702405 | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | 313.15 | ethanol | CCO | 0.001446 | 0.024272 | -1.614901 | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | 318.15 | ethanol | CCO | 0.001767 | 0.029496 | -1.530241 | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | 323.15 | ethanol | CCO | 0.002146 | 0.035628 | -1.448208 | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | 328.15 | ethanol | CCO | 0.002593 | 0.042809 | -1.368466 | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)C2.Cl | 333.15 | ethanol | CCO | 0.003081 | 0.050609 | -1.295775 | Donepezil hydrochloride | 120011-70-3 | 5,741 | Yes | 10.1007/s10953-013-9986-9 |
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O | 270.15 | ethanol | CCO | 0.00001 | 0.000176 | -3.755121 | Coenzyme Q10 | 303-98-0 | 5,281,915 | No | 10.1007/s10953-013-9998-5 |
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O | 280.15 | ethanol | CCO | 0.000011 | 0.000191 | -3.718441 | Coenzyme Q10 | 303-98-0 | 5,281,915 | No | 10.1007/s10953-013-9998-5 |
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O | 290.15 | ethanol | CCO | 0.000016 | 0.000275 | -3.560476 | Coenzyme Q10 | 303-98-0 | 5,281,915 | No | 10.1007/s10953-013-9998-5 |
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O | 300.15 | ethanol | CCO | 0.000061 | 0.001037 | -2.984064 | Coenzyme Q10 | 303-98-0 | 5,281,915 | No | 10.1007/s10953-013-9998-5 |
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O | 310.15 | ethanol | CCO | 0.0002 | 0.003364 | -2.473175 | Coenzyme Q10 | 303-98-0 | 5,281,915 | No | 10.1007/s10953-013-9998-5 |
COC1=C(OC)C(=O)C(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)=C(C)C1=O | 320.15 | ethanol | CCO | 0.0014 | 0.023309 | -1.632482 | Coenzyme Q10 | 303-98-0 | 5,281,915 | No | 10.1007/s10953-013-9998-5 |
COC(=O)NCCCCCCNC(=O)OC | 298.15 | ethanol | CCO | 0.0155 | 0.26842 | -0.571185 | Hexamethylene bis(methylcarbamate) | 6030-54-2 | 235,165 | No | 10.1007/s10953-014-0160-9 |
COC(=O)NCCCCCCNC(=O)OC | 300.15 | ethanol | CCO | 0.01786 | 0.309234 | -0.509712 | Hexamethylene bis(methylcarbamate) | 6030-54-2 | 235,165 | No | 10.1007/s10953-014-0160-9 |
COC(=O)NCCCCCCNC(=O)OC | 303.15 | ethanol | CCO | 0.02051 | 0.354938 | -0.449848 | Hexamethylene bis(methylcarbamate) | 6030-54-2 | 235,165 | No | 10.1007/s10953-014-0160-9 |
COC(=O)NCCCCCCNC(=O)OC | 308.15 | ethanol | CCO | 0.0279 | 0.483693 | -0.31543 | Hexamethylene bis(methylcarbamate) | 6030-54-2 | 235,165 | No | 10.1007/s10953-014-0160-9 |
COC(=O)NCCCCCCNC(=O)OC | 313.15 | ethanol | CCO | 0.0355 | 0.616919 | -0.209772 | Hexamethylene bis(methylcarbamate) | 6030-54-2 | 235,165 | No | 10.1007/s10953-014-0160-9 |
COC(=O)NCCCCCCNC(=O)OC | 318.15 | ethanol | CCO | 0.04628 | 0.808587 | -0.092273 | Hexamethylene bis(methylcarbamate) | 6030-54-2 | 235,165 | No | 10.1007/s10953-014-0160-9 |
COC(=O)NCCCCCCNC(=O)OC | 323.15 | ethanol | CCO | 0.06255 | 1.105373 | 0.043509 | Hexamethylene bis(methylcarbamate) | 6030-54-2 | 235,165 | No | 10.1007/s10953-014-0160-9 |
COC(=O)NCCCCCCNC(=O)OC | 328.15 | ethanol | CCO | 0.0769 | 1.371771 | 0.137282 | Hexamethylene bis(methylcarbamate) | 6030-54-2 | 235,165 | No | 10.1007/s10953-014-0160-9 |
COC(=O)NCCCCCCNC(=O)OC | 333.15 | ethanol | CCO | 0.09874 | 1.794056 | 0.253836 | Hexamethylene bis(methylcarbamate) | 6030-54-2 | 235,165 | No | 10.1007/s10953-014-0160-9 |
CC1(C)COP(=O)(Oc2cc(OP3(=O)OCC(C)(C)CO3)cc(OP3(=O)OCC(C)(C)CO3)c2)OC1 | 288.15 | ethanol | CCO | 0.000078 | 0.001349 | -2.870065 | Phloroglucinol tris(cyclic 2,2-dimethyl-1,3-propanediol phosphate) | 1192839-99-8 | 101,516,534 | No | 10.1007/s10953-015-0339-8 |
CC1(C)COP(=O)(Oc2cc(OP3(=O)OCC(C)(C)CO3)cc(OP3(=O)OCC(C)(C)CO3)c2)OC1 | 293.15 | ethanol | CCO | 0.000094 | 0.001617 | -2.791338 | Phloroglucinol tris(cyclic 2,2-dimethyl-1,3-propanediol phosphate) | 1192839-99-8 | 101,516,534 | No | 10.1007/s10953-015-0339-8 |
CC1(C)COP(=O)(Oc2cc(OP3(=O)OCC(C)(C)CO3)cc(OP3(=O)OCC(C)(C)CO3)c2)OC1 | 298.15 | ethanol | CCO | 0.000111 | 0.001893 | -2.72293 | Phloroglucinol tris(cyclic 2,2-dimethyl-1,3-propanediol phosphate) | 1192839-99-8 | 101,516,534 | No | 10.1007/s10953-015-0339-8 |
CC1(C)COP(=O)(Oc2cc(OP3(=O)OCC(C)(C)CO3)cc(OP3(=O)OCC(C)(C)CO3)c2)OC1 | 303.15 | ethanol | CCO | 0.00013 | 0.002207 | -2.656146 | Phloroglucinol tris(cyclic 2,2-dimethyl-1,3-propanediol phosphate) | 1192839-99-8 | 101,516,534 | No | 10.1007/s10953-015-0339-8 |
CC1(C)COP(=O)(Oc2cc(OP3(=O)OCC(C)(C)CO3)cc(OP3(=O)OCC(C)(C)CO3)c2)OC1 | 308.15 | ethanol | CCO | 0.000156 | 0.002628 | -2.580409 | Phloroglucinol tris(cyclic 2,2-dimethyl-1,3-propanediol phosphate) | 1192839-99-8 | 101,516,534 | No | 10.1007/s10953-015-0339-8 |
CC1(C)COP(=O)(Oc2cc(OP3(=O)OCC(C)(C)CO3)cc(OP3(=O)OCC(C)(C)CO3)c2)OC1 | 313.15 | ethanol | CCO | 0.000192 | 0.00322 | -2.492087 | Phloroglucinol tris(cyclic 2,2-dimethyl-1,3-propanediol phosphate) | 1192839-99-8 | 101,516,534 | No | 10.1007/s10953-015-0339-8 |
CC1(C)COP(=O)(Oc2cc(OP3(=O)OCC(C)(C)CO3)cc(OP3(=O)OCC(C)(C)CO3)c2)OC1 | 318.15 | ethanol | CCO | 0.000225 | 0.003755 | -2.425386 | Phloroglucinol tris(cyclic 2,2-dimethyl-1,3-propanediol phosphate) | 1192839-99-8 | 101,516,534 | No | 10.1007/s10953-015-0339-8 |
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | 277.85 | ethanol | CCO | 0.000031 | 0.000533 | -3.273015 | Telmisartan | 144701-48-4 | 65,999 | Yes | 10.1007/s10953-016-0484-8 |
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | 288.45 | ethanol | CCO | 0.000046 | 0.000787 | -3.103853 | Telmisartan | 144701-48-4 | 65,999 | Yes | 10.1007/s10953-016-0484-8 |
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | 298.45 | ethanol | CCO | 0.000063 | 0.001079 | -2.967166 | Telmisartan | 144701-48-4 | 65,999 | Yes | 10.1007/s10953-016-0484-8 |
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | 308.35 | ethanol | CCO | 0.00009 | 0.001517 | -2.819129 | Telmisartan | 144701-48-4 | 65,999 | Yes | 10.1007/s10953-016-0484-8 |
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | 313.45 | ethanol | CCO | 0.000117 | 0.00196 | -2.707675 | Telmisartan | 144701-48-4 | 65,999 | Yes | 10.1007/s10953-016-0484-8 |
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | 329.75 | ethanol | CCO | 0.000219 | 0.003602 | -2.443462 | Telmisartan | 144701-48-4 | 65,999 | Yes | 10.1007/s10953-016-0484-8 |
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1 | 333.65 | ethanol | CCO | 0.000255 | 0.004175 | -2.379309 | Telmisartan | 144701-48-4 | 65,999 | Yes | 10.1007/s10953-016-0484-8 |
Cc1cc(=O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)c[nH]1 | 278.2 | ethanol | CCO | 0.000445 | 0.007756 | -2.110362 | Cefpiramide | 70797-11-4 | 636,405 | Yes | 10.1007/s10953-017-0664-1 |
Cc1cc(=O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)c[nH]1 | 283.2 | ethanol | CCO | 0.000508 | 0.008801 | -2.055458 | Cefpiramide | 70797-11-4 | 636,405 | Yes | 10.1007/s10953-017-0664-1 |
Cc1cc(=O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)c[nH]1 | 288.2 | ethanol | CCO | 0.000592 | 0.010209 | -1.991017 | Cefpiramide | 70797-11-4 | 636,405 | Yes | 10.1007/s10953-017-0664-1 |
Cc1cc(=O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)c[nH]1 | 293.2 | ethanol | CCO | 0.00069 | 0.011828 | -1.927107 | Cefpiramide | 70797-11-4 | 636,405 | Yes | 10.1007/s10953-017-0664-1 |
Cc1cc(=O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)c[nH]1 | 298.2 | ethanol | CCO | 0.000834 | 0.01422 | -1.847105 | Cefpiramide | 70797-11-4 | 636,405 | Yes | 10.1007/s10953-017-0664-1 |
Cc1cc(=O)c(C(=O)N[C@@H](C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)c[nH]1 | 303.2 | ethanol | CCO | 0.00101 | 0.017134 | -1.76614 | Cefpiramide | 70797-11-4 | 636,405 | Yes | 10.1007/s10953-017-0664-1 |
CC(=O)CCc1ccc(O)cc1 | 283.15 | ethanol | CCO | 0.1114 | 2.170477 | 0.336555 | 4-(4-hydroxyphenyl)-2-butanone (raspberry ketone) | 5471-51-2 | 21,648 | No | 10.1007/s10953-017-0681-0 |
CC(=O)CCc1ccc(O)cc1 | 288.15 | ethanol | CCO | 0.1409 | 2.824203 | 0.450896 | 4-(4-hydroxyphenyl)-2-butanone (raspberry ketone) | 5471-51-2 | 21,648 | No | 10.1007/s10953-017-0681-0 |
CC(=O)CCc1ccc(O)cc1 | 293.15 | ethanol | CCO | 0.1796 | 3.751902 | 0.574252 | 4-(4-hydroxyphenyl)-2-butanone (raspberry ketone) | 5471-51-2 | 21,648 | No | 10.1007/s10953-017-0681-0 |
CC(=O)CCc1ccc(O)cc1 | 298.15 | ethanol | CCO | 0.215 | 4.669469 | 0.669268 | 4-(4-hydroxyphenyl)-2-butanone (raspberry ketone) | 5471-51-2 | 21,648 | No | 10.1007/s10953-017-0681-0 |
CC(=O)CCc1ccc(O)cc1 | 303.15 | ethanol | CCO | 0.2582 | 5.900055 | 0.770856 | 4-(4-hydroxyphenyl)-2-butanone (raspberry ketone) | 5471-51-2 | 21,648 | No | 10.1007/s10953-017-0681-0 |
CC(=O)CCc1ccc(O)cc1 | 308.15 | ethanol | CCO | 0.3001 | 7.226146 | 0.858907 | 4-(4-hydroxyphenyl)-2-butanone (raspberry ketone) | 5471-51-2 | 21,648 | No | 10.1007/s10953-017-0681-0 |
CC(=O)CCc1ccc(O)cc1 | 313.15 | ethanol | CCO | 0.357 | 9.305924 | 0.96876 | 4-(4-hydroxyphenyl)-2-butanone (raspberry ketone) | 5471-51-2 | 21,648 | No | 10.1007/s10953-017-0681-0 |
CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 | 278.15 | ethanol | CCO | 0.000215 | 0.003748 | -2.426158 | Cefmetazole acid | 56796-20-4 | 42,008 | Yes | 10.1007/s10953-018-0758-4 |
CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 | 283.15 | ethanol | CCO | 0.000282 | 0.004875 | -2.312023 | Cefmetazole acid | 56796-20-4 | 42,008 | Yes | 10.1007/s10953-018-0758-4 |
CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 | 288.15 | ethanol | CCO | 0.00037 | 0.006365 | -2.196196 | Cefmetazole acid | 56796-20-4 | 42,008 | Yes | 10.1007/s10953-018-0758-4 |
CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 | 293.15 | ethanol | CCO | 0.000467 | 0.008006 | -2.096602 | Cefmetazole acid | 56796-20-4 | 42,008 | Yes | 10.1007/s10953-018-0758-4 |
CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 | 298.15 | ethanol | CCO | 0.000596 | 0.010174 | -1.992505 | Cefmetazole acid | 56796-20-4 | 42,008 | Yes | 10.1007/s10953-018-0758-4 |
CO[C@@]1(NC(=O)CSCC#N)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 | 303.15 | ethanol | CCO | 0.000757 | 0.012835 | -1.891618 | Cefmetazole acid | 56796-20-4 | 42,008 | Yes | 10.1007/s10953-018-0758-4 |
CC(=O)c1cnccn1 | 268.35 | ethanol | CCO | 0.0073 | 0.129486 | -0.887778 | Acetylpyrazine | 22047-25-2 | 30,914 | No | 10.1007/s10953-018-0763-7 |
CC(=O)c1cnccn1 | 273.15 | ethanol | CCO | 0.0111 | 0.196624 | -0.706363 | Acetylpyrazine | 22047-25-2 | 30,914 | No | 10.1007/s10953-018-0763-7 |
CC(=O)c1cnccn1 | 278.15 | ethanol | CCO | 0.0136 | 0.240212 | -0.619406 | Acetylpyrazine | 22047-25-2 | 30,914 | No | 10.1007/s10953-018-0763-7 |
CC(=O)c1cnccn1 | 283.21 | ethanol | CCO | 0.0178 | 0.314 | -0.503071 | Acetylpyrazine | 22047-25-2 | 30,914 | No | 10.1007/s10953-018-0763-7 |
CC(=O)c1cnccn1 | 288.15 | ethanol | CCO | 0.0231 | 0.407184 | -0.390209 | Acetylpyrazine | 22047-25-2 | 30,914 | No | 10.1007/s10953-018-0763-7 |
CC(=O)c1cnccn1 | 293.05 | ethanol | CCO | 0.0347 | 0.616131 | -0.210327 | Acetylpyrazine | 22047-25-2 | 30,914 | No | 10.1007/s10953-018-0763-7 |
CC(=O)c1cnccn1 | 298.15 | ethanol | CCO | 0.0433 | 0.771633 | -0.112589 | Acetylpyrazine | 22047-25-2 | 30,914 | No | 10.1007/s10953-018-0763-7 |
CC(=O)c1cnccn1 | 303.15 | ethanol | CCO | 0.0542 | 0.971374 | -0.012613 | Acetylpyrazine | 22047-25-2 | 30,914 | No | 10.1007/s10953-018-0763-7 |
CC(=O)c1cnccn1 | 308.35 | ethanol | CCO | 0.0727 | 1.321001 | 0.120903 | Acetylpyrazine | 22047-25-2 | 30,914 | No | 10.1007/s10953-018-0763-7 |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 283.15 | ethanol | CCO | 0.01027 | 0.179651 | -0.74557 | 3-methyl-2-nitrobenzoic acid | 5437-38-7 | 21,575 | No | 10.1007/s10953-018-0788-y |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 285.65 | ethanol | CCO | 0.01112 | 0.194316 | -0.711491 | 3-methyl-2-nitrobenzoic acid | 5437-38-7 | 21,575 | No | 10.1007/s10953-018-0788-y |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 288.15 | ethanol | CCO | 0.012 | 0.209148 | -0.679547 | 3-methyl-2-nitrobenzoic acid | 5437-38-7 | 21,575 | No | 10.1007/s10953-018-0788-y |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 290.65 | ethanol | CCO | 0.01299 | 0.226175 | -0.645555 | 3-methyl-2-nitrobenzoic acid | 5437-38-7 | 21,575 | No | 10.1007/s10953-018-0788-y |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 293.15 | ethanol | CCO | 0.01405 | 0.244226 | -0.612208 | 3-methyl-2-nitrobenzoic acid | 5437-38-7 | 21,575 | No | 10.1007/s10953-018-0788-y |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 295.65 | ethanol | CCO | 0.01519 | 0.263609 | -0.579041 | 3-methyl-2-nitrobenzoic acid | 5437-38-7 | 21,575 | No | 10.1007/s10953-018-0788-y |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 298.15 | ethanol | CCO | 0.01649 | 0.285852 | -0.543859 | 3-methyl-2-nitrobenzoic acid | 5437-38-7 | 21,575 | No | 10.1007/s10953-018-0788-y |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 300.65 | ethanol | CCO | 0.0179 | 0.309767 | -0.508965 | 3-methyl-2-nitrobenzoic acid | 5437-38-7 | 21,575 | No | 10.1007/s10953-018-0788-y |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 303.15 | ethanol | CCO | 0.01929 | 0.33341 | -0.477022 | 3-methyl-2-nitrobenzoic acid | 5437-38-7 | 21,575 | No | 10.1007/s10953-018-0788-y |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 305.65 | ethanol | CCO | 0.02071 | 0.357418 | -0.446824 | 3-methyl-2-nitrobenzoic acid | 5437-38-7 | 21,575 | No | 10.1007/s10953-018-0788-y |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 308.15 | ethanol | CCO | 0.02227 | 0.383865 | -0.415822 | 3-methyl-2-nitrobenzoic acid | 5437-38-7 | 21,575 | No | 10.1007/s10953-018-0788-y |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 310.65 | ethanol | CCO | 0.02383 | 0.410262 | -0.386938 | 3-methyl-2-nitrobenzoic acid | 5437-38-7 | 21,575 | No | 10.1007/s10953-018-0788-y |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 313.15 | ethanol | CCO | 0.02572 | 0.442476 | -0.354111 | 3-methyl-2-nitrobenzoic acid | 5437-38-7 | 21,575 | No | 10.1007/s10953-018-0788-y |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 315.65 | ethanol | CCO | 0.02763 | 0.474848 | -0.323445 | 3-methyl-2-nitrobenzoic acid | 5437-38-7 | 21,575 | No | 10.1007/s10953-018-0788-y |
Cc1cccc(C(=O)O)c1[N+](=O)[O-] | 318.15 | ethanol | CCO | 0.02963 | 0.508802 | -0.293451 | 3-methyl-2-nitrobenzoic acid | 5437-38-7 | 21,575 | No | 10.1007/s10953-018-0788-y |
C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.Cl | 278.15 | ethanol | CCO | 0.0309 | 0.555518 | -0.255302 | Valnemulin hydrochloride | 133868-46-9 | 60,195,218 | No | 10.1007/s10953-019-00861-7 |
C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.Cl | 283.15 | ethanol | CCO | 0.038 | 0.683888 | -0.165015 | Valnemulin hydrochloride | 133868-46-9 | 60,195,218 | No | 10.1007/s10953-019-00861-7 |
C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.Cl | 288.15 | ethanol | CCO | 0.0432 | 0.777484 | -0.109309 | Valnemulin hydrochloride | 133868-46-9 | 60,195,218 | No | 10.1007/s10953-019-00861-7 |
C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.Cl | 293.15 | ethanol | CCO | 0.0506 | 0.913423 | -0.039328 | Valnemulin hydrochloride | 133868-46-9 | 60,195,218 | No | 10.1007/s10953-019-00861-7 |
C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.Cl | 298.15 | ethanol | CCO | 0.0601 | 1.090163 | 0.037492 | Valnemulin hydrochloride | 133868-46-9 | 60,195,218 | No | 10.1007/s10953-019-00861-7 |
C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.Cl | 303.15 | ethanol | CCO | 0.0713 | 1.30137 | 0.114401 | Valnemulin hydrochloride | 133868-46-9 | 60,195,218 | No | 10.1007/s10953-019-00861-7 |
C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.Cl | 308.15 | ethanol | CCO | 0.0837 | 1.539446 | 0.187365 | Valnemulin hydrochloride | 133868-46-9 | 60,195,218 | No | 10.1007/s10953-019-00861-7 |
C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H](C)CC[C@]3(CCC(=O)[C@H]32)[C@@H](C)[C@@H]1O.Cl | 313.15 | ethanol | CCO | 0.101 | 1.883059 | 0.274864 | Valnemulin hydrochloride | 133868-46-9 | 60,195,218 | No | 10.1007/s10953-019-00861-7 |
Cc1ccc(S(=O)[O-])cc1.[Na+] | 278.15 | ethanol | CCO | 0.0031 | 0.054177 | -1.266182 | Sodium 4-tolylsulfinate | 824-79-3 | 2,723,791 | No | 10.1007/s10953-023-01272-5 |
Cc1ccc(S(=O)[O-])cc1.[Na+] | 283.15 | ethanol | CCO | 0.00328 | 0.056974 | -1.244323 | Sodium 4-tolylsulfinate | 824-79-3 | 2,723,791 | No | 10.1007/s10953-023-01272-5 |
Cc1ccc(S(=O)[O-])cc1.[Na+] | 288.15 | ethanol | CCO | 0.00337 | 0.058227 | -1.234875 | Sodium 4-tolylsulfinate | 824-79-3 | 2,723,791 | No | 10.1007/s10953-023-01272-5 |
Cc1ccc(S(=O)[O-])cc1.[Na+] | 293.15 | ethanol | CCO | 0.00345 | 0.059332 | -1.226709 | Sodium 4-tolylsulfinate | 824-79-3 | 2,723,791 | No | 10.1007/s10953-023-01272-5 |
Cc1ccc(S(=O)[O-])cc1.[Na+] | 298.15 | ethanol | CCO | 0.00354 | 0.060568 | -1.217758 | Sodium 4-tolylsulfinate | 824-79-3 | 2,723,791 | No | 10.1007/s10953-023-01272-5 |
Cc1ccc(S(=O)[O-])cc1.[Na+] | 303.15 | ethanol | CCO | 0.00363 | 0.061755 | -1.209327 | Sodium 4-tolylsulfinate | 824-79-3 | 2,723,791 | No | 10.1007/s10953-023-01272-5 |
Cc1ccc(S(=O)[O-])cc1.[Na+] | 308.15 | ethanol | CCO | 0.00373 | 0.063097 | -1.199991 | Sodium 4-tolylsulfinate | 824-79-3 | 2,723,791 | No | 10.1007/s10953-023-01272-5 |
Cc1ccc(S(=O)[O-])cc1.[Na+] | 313.15 | ethanol | CCO | 0.00383 | 0.064442 | -1.190832 | Sodium 4-tolylsulfinate | 824-79-3 | 2,723,791 | No | 10.1007/s10953-023-01272-5 |
Cc1ccc(S(=O)[O-])cc1.[Na+] | 318.15 | ethanol | CCO | 0.00393 | 0.065744 | -1.182143 | Sodium 4-tolylsulfinate | 824-79-3 | 2,723,791 | No | 10.1007/s10953-023-01272-5 |
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