Drug_ID stringlengths 4 119 ⌀ | Drug stringlengths 9 188 | Y float64 0 1 | top10_mordred_features stringlengths 80 136 | __index_level_0__ int64 0 457 |
|---|---|---|---|---|
ROPIVACAINE HYDROCHLORIDE | CCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C | 1 | AMID_O 0.09
ATS7pe 588.56
RPCG 0.17
SdssC 0.16
FilterItLogS -4.41
SpMAD_A 1.26
ATS8pe 564.88
MAXsssN 2.34
BCUTZ-1l 5.69
| 265 |
AMINOMETHYL TETRAHYDRONAPHTHALENE KETOPIPERAZINE 4G | O=C1CN(CCc2ccc(F)cc2)CCN1[C@H]1CCc2cc(CN3CCS(=O)(=O)CC3)ccc2C1 | 1 | AMID_O 0.15
ATS7pe 999.49
RPCG 0.1
SdssC 0.21
FilterItLogS -6.09
SpMAD_A 1.3
ATS8pe 971.56
MDEO-11 0.41
MAXsssN 2.22
BCUTZ-1l 5.68
| 266 |
ATI-7505 | COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CCN(CCCCCC(=O)O[C@@H]2CN3CCC2CC3)C[C@@H]1OC | 1 | AMID_O 0.25
ATS7pe 1244.38
RPCG 0.09
SdssC -0.31
FilterItLogS -5.18
SpMAD_A 1.3
ATS8pe 1174.61
MDEO-11 0.08
MAXsssN 2.41
BCUTZ-1l 5.69
| 267 |
AMINOMETHYL TETRAHYDRONAPHTHALENE KETOPIPERAZINE 4I | CN(C)C(=O)[C@@H](CO)N(C)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(F)cc3)CC1=O)C2 | 1 | AMID_O 0.14
ATS7pe 1237.46
RPCG 0.08
SdssC 0.09
FilterItLogS -5.37
SpMAD_A 1.27
ATS8pe 1064.33
MDEO-11 0.34
MAXsssN 2.2
BCUTZ-1l 5.68
| 268 |
WOMBAT51 | CC(C)(C)Oc1cc([C@H](C2=CN[C@@H](C(C)(C)O)C=C2)c2cc[n+]([O-])cc2)ccc1OC(F)F | 1 | AMID_O 0.23
ATS7pe 1072.88
RPCG 0.12
SdssC 0.86
FilterItLogS -4.66
SpMAD_A 1.21
ATS8pe 1210.61
MDEO-11 0.09
BCUTZ-1l 5.69
| 269 |
ZAFIRLUKAST | COc1cc(C(=O)N=S(=O)([O-])c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12 | 1 | AMID_O 0.27
ATS7pe 1049.83
RPCG 0.14
SdssC -1.33
FilterItLogS -7.83
SpMAD_A 1.27
ATS8pe 1074.73
MDEO-11 0.89
BCUTZ-1l 5.67
| 270 |
WOMBAT45 | CC(C)(O)[C@H]1C=CC([C@@H](c2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)=CN1 | 1 | AMID_O 0.23
ATS7pe 927.2
RPCG 0.11
SdssC 0.68
FilterItLogS -4.07
SpMAD_A 1.23
ATS8pe 846.94
MDEO-11 0.09
BCUTZ-1l 5.69
| 272 |
3-BROMO-2-METHYL-7-[(1-PHENYLCYCLOPROPYL)METHYL]IMIDAZO[1,2-A]PYRAZIN-8(7H)-ONE HYDROCHLORIDE | Cc1nc2c(=O)n(CC3(c4ccccc4)CC3)ccn2c1Br | 1 | AMID_O 0.08
ATS7pe 396.95
RPCG 0.19
SdssC 0.0
FilterItLogS -4.67
SpMAD_A 1.33
ATS8pe 323.43
BCUTZ-1l 5.69
| 273 |
BMCL20031829_16 | CN(C)Cc1cc2cc(Cl)ccc2n1-c1ccc(F)cc1 | 1 | AMID_O 0.0
ATS7pe 511.89
RPCG 0.1
SdssC 0.0
FilterItLogS -5.16
SpMAD_A 1.26
ATS8pe 459.32
MAXsssN 2.11
BCUTZ-1l 5.68
| 274 |
CETIRIZINE | O=C([O-])COCC[NH+]1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 | 1 | AMID_O 0.2
ATS7pe 930.13
RPCG 0.1
SdssC -1.16
FilterItLogS -6.32
SpMAD_A 1.3
ATS8pe 746.71
MDEO-11 0.5
BCUTZ-1l 5.69
| 276 |
ROXITHROMYCIN | CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@@H]2O)[C@](C)(O)C[C@@H](C)/C(=N/OCOCCOC)[C@H](C)[C@@H](O)[C@]1(C)O | 1 | AMID_O 0.49
ATS7pe 4058.79
RPCG 0.05
SdssC -0.44
FilterItLogS -3.93
SpMAD_A 1.21
ATS8pe 4691.18
MDEO-11 1.85
BCUTZ-1l 5.77
| 279 |
WOMBAT16 | CC(C)Oc1cc([C@@H](C2=CN[C@@H](C(O)(C(F)(F)F)C(F)(F)F)S2)c2ccc[n+]([O-])c2)ccc1OC(F)F | 1 | AMID_O 0.2
ATS7pe 1102.02
RPCG 0.1
SdssC -0.12
FilterItLogS -5.18
SpMAD_A 1.18
ATS8pe 1192.36
MDEO-11 0.11
BCUTZ-1l 5.69
| 280 |
PROCAINE | CCN(CC)CCOC(=O)c1ccc(N)cc1.CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc21 | 1 | ATS7pe 913.7
RPCG 0.12
SdssC -0.29
FilterItLogS -8.42
ATS8pe 798.4
MAXsssN 2.45
| 281 |
WOMBAT47 | CC(C)Oc1cc([C@H](C2=CN[C@@H](C(C)(C)O)C=C2)c2cc[n+]([O-])cc2)ccc1OC(F)F | 0 | AMID_O 0.23
ATS7pe 1000.99
RPCG 0.12
SdssC 0.87
FilterItLogS -4.29
SpMAD_A 1.23
ATS8pe 1077.28
MDEO-11 0.09
BCUTZ-1l 5.69
| 282 |
WOMBAT48 | CC(C)Oc1cc([C@H](C2=CN[C@@H](C(C)(C)O)C=C2)c2ccc[n+]([O-])c2)ccc1OC(F)F | 0 | AMID_O 0.23
ATS7pe 1010.38
RPCG 0.12
SdssC 0.83
FilterItLogS -4.29
SpMAD_A 1.22
ATS8pe 1069.73
MDEO-11 0.1
BCUTZ-1l 5.69
| 283 |
MARAVIROC | Cc1nnc(C(C)C)n1C1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1 | 0 | AMID_O 0.05
ATS7pe 1554.34
RPCG 0.1
SdssC -0.07
FilterItLogS -6.24
SpMAD_A 1.29
ATS8pe 1485.19
MAXsssN 2.66
BCUTZ-1l 5.69
| 284 |
WOMBAT50 | CC(C)Oc1cc([C@@H](C2=CN[C@@H](C(C)(C)O)C=C2)c2ccc[n+]([O-])c2)ccc1OC(F)F | 0 | AMID_O 0.23
ATS7pe 1010.38
RPCG 0.12
SdssC 0.83
FilterItLogS -4.29
SpMAD_A 1.22
ATS8pe 1069.73
MDEO-11 0.1
BCUTZ-1l 5.69
| 285 |
BICIFADINE | Cc1ccc([C@@]23CNC[C@@H]2C3)cc1 | 0 | AMID_O 0.0
ATS7pe 138.66
RPCG 0.17
SdssC 0.0
FilterItLogS -3.37
SpMAD_A 1.35
ATS8pe 126.32
BCUTZ-1l 5.69
| 286 |
JMC20066569-54 | CC(=O)Nc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1 | 0 | AMID_O 0.23
ATS7pe 731.77
RPCG 0.1
SdssC -0.57
FilterItLogS -6.37
SpMAD_A 1.28
ATS8pe 651.82
MDEO-11 0.28
MAXsssN 2.3
BCUTZ-1l 5.67
| 287 |
EDDP | CCOP(=O)(Sc1ccccc1)Sc1ccccc1 | 0 | AMID_O 0.2
ATS7pe 408.78
RPCG 0.26
SdssC 0.0
FilterItLogS -4.16
SpMAD_A 1.26
ATS8pe 405.58
BCUTZ-1l 5.7
| 288 |
WOMBAT24 | N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(C(=O)c3cccnc3N)C2=O)cc1 | 0 | AMID_O 0.12
ATS7pe 790.12
RPCG 0.09
SdssC -0.62
FilterItLogS -4.26
SpMAD_A 1.31
ATS8pe 667.74
MDEO-11 0.25
MAXsssN 1.25
BCUTZ-1l 5.69
| 291 |
ISRADIPINE | COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)[C@H]1c1cccc2nonc12 | 0 | AMID_O 0.35
ATS7pe 1053.5
RPCG 0.14
SdssC 0.78
FilterItLogS -4.55
SpMAD_A 1.24
ATS8pe 844.16
MDEO-11 0.17
BCUTZ-1l 5.68
| 293 |
1,4-DIHYDROINDENO[1,2-C]PYRAZOL_77 | CN1CCN(Cc2ccc3c(c2)Cc2c(-c4csc(C#CCOc5ccccc5)c4)n[nH]c2-3)C(=O)C1 | 0 | AMID_O 0.11
ATS7pe 682.49
RPCG 0.09
SdssC 0.2
FilterItLogS -7.33
SpMAD_A 1.33
ATS8pe 697.31
MAXsssN 2.07
BCUTZ-1l 5.66
| 294 |
WOMBAT49 | CC(C)Oc1cc([C@@H](C2=CCC(=O)N=C2)C2=CN[C@@H](C(C)(C)O)C=C2)ccc1OC(F)F | 0 | AMID_O 0.23
ATS7pe 998.86
RPCG 0.13
SdssC 1.42
FilterItLogS -4.36
SpMAD_A 1.23
ATS8pe 1075.12
MDEO-11 0.09
BCUTZ-1l 5.69
| 295 |
CLARITHROMYCIN | CC[C@@H]1OC(=O)[C@@H](C)[C@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([NH+](C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@@H](C)[C@@H](O)[C@]1(C)O | 0 | AMID_O 0.47
ATS7pe 3770.65
RPCG 0.05
SdssC -1.03
FilterItLogS -3.81
SpMAD_A 1.21
ATS8pe 4361.73
MDEO-11 1.88
BCUTZ-1l 5.77
| 297 |
WOMBAT15 | CC(C)(C)Oc1cc([C@H](C2=CN[C@H](C(O)(C(F)(F)F)C(F)(F)F)S2)c2cc[n+]([O-])cc2)ccc1OC(F)F | 0 | AMID_O 0.2
ATS7pe 1166.21
RPCG 0.1
SdssC -0.09
FilterItLogS -5.55
SpMAD_A 1.17
ATS8pe 1328.66
MDEO-11 0.1
BCUTZ-1l 5.69
| 298 |
4,4'-DIFLUOROBENZOPHENONE | O=C(c1ccc(F)cc1)c1ccc(F)cc1 | 0 | AMID_O 0.11
ATS7pe 172.65
RPCG 0.19
SdssC -0.25
FilterItLogS -4.22
SpMAD_A 1.27
ATS8pe 123.92
BCUTZ-1l 5.69
| 300 |
4,4-DIFLUOROBENZOPHENONE | O=C(c1ccccc1F)c1ccccc1F | 0 | AMID_O 0.11
ATS7pe 179.23
RPCG 0.18
SdssC -0.64
FilterItLogS -4.22
SpMAD_A 1.27
ATS8pe 97.93
BCUTZ-1l 5.69
| 301 |
GLIBENCLAMIDE | COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)([O-])=NC(=O)NC2CCCCC2)cc1 | 0 | AMID_O 0.27
ATS7pe 736.83
RPCG 0.14
SdssC -1.15
FilterItLogS -6.8
SpMAD_A 1.25
ATS8pe 690.65
MDEO-11 1.03
BCUTZ-1l 5.69
| 302 |
GLIMEPIRIDE | CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)([O-])=NC(=O)NC3CCC(C)CC3)cc2)C1=O | 0 | AMID_O 0.26
ATS7pe 797.61
RPCG 0.14
SdssC 0.06
FilterItLogS -5.63
SpMAD_A 1.24
ATS8pe 776.06
MDEO-11 1.42
MAXsssN 1.2
BCUTZ-1l 5.69
| 303 |
SOTALOL | CC(C)[NH2+]C[C@H](O)c1ccc(NS(C)(=O)=O)cc1 | 0 | AMID_O 0.29
ATS7pe 352.38
RPCG 0.13
SdssC 0.0
FilterItLogS -2.91
SpMAD_A 1.15
ATS8pe 337.4
MDEO-11 0.6
BCUTZ-1l 5.69
| 304 |
PETHIDINE HYDROCHLORIDE | CCOC(=O)C1(c2ccccc2)CCN(C)CC1 | 1 | AMID_O 0.21
ATS7pe 529.24
RPCG 0.22
SdssC -0.07
FilterItLogS -3.23
SpMAD_A 1.28
ATS8pe 335.78
MAXsssN 2.26
BCUTZ-1l 5.69
| 305 |
BUPROPION | C[C@@H]([NH2+]C(C)(C)C)C(=O)c1cccc(Cl)c1 | 0 | AMID_O 0.11
ATS7pe 297.97
RPCG 0.18
SdssC 0.12
FilterItLogS -4.06
SpMAD_A 1.14
ATS8pe 278.42
BCUTZ-1l 5.69
| 306 |
MOCLOBEMIDE | O=C(NCCN1CCOCC1)c1ccc(Cl)cc1 | 0 | AMID_O 0.21
ATS7pe 301.4
RPCG 0.16
SdssC -0.06
FilterItLogS -3.4
SpMAD_A 1.28
ATS8pe 266.33
MAXsssN 2.28
BCUTZ-1l 5.69
| 307 |
ALFUZOSIN | COc1cc2nc(N(C)CCCNC(=O)[C@H]3CCCO3)nc(C)c2cc1OC | 0 | AMID_O 0.27
ATS7pe 812.8
RPCG 0.09
SdssC -0.01
FilterItLogS -5.16
SpMAD_A 1.29
ATS8pe 710.76
MAXsssN 1.99
BCUTZ-1l 5.68
| 308 |
2-METHYL-7-[(1-PHENYLCYCLOPROPYL)METHYL]IMIDAZO[1,2-A]PYRAZIN-8(7H)-ONE HYDROCHLORIDE | Cc1cn2ccn(CC3(c4ccccc4)CC3)c(=O)c2n1 | 0 | AMID_O 0.09
ATS7pe 391.67
RPCG 0.19
SdssC 0.0
FilterItLogS -3.71
SpMAD_A 1.34
ATS8pe 317.62
BCUTZ-1l 5.69
| 309 |
TADAFIL | CN1CC(=O)N2[C@@H](c3ccc4c(c3)OCO4)c3[nH]c4ccccc4c3C[C@@H]2C1=O | 0 | AMID_O 0.26
ATS7pe 838.81
RPCG 0.09
SdssC -0.07
FilterItLogS -4.46
SpMAD_A 1.35
ATS8pe 731.86
MDEO-11 0.2
MAXsssN 1.75
BCUTZ-1l 5.67
| 311 |
TADALAFIL | CN1CC(=O)N2[C@H](Cc3c([nH]c4ccccc34)[C@H]2c2ccc3c(c2)OCO3)C1=O | 0 | AMID_O 0.26
ATS7pe 838.81
RPCG 0.09
SdssC -0.07
FilterItLogS -4.46
SpMAD_A 1.35
ATS8pe 731.86
MDEO-11 0.2
MAXsssN 1.75
BCUTZ-1l 5.67
| 312 |
JOSAMYCIN | CO[C@@H]1[C@H](OC(C)=O)CC(=O)O[C@H](C)C/C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@H]1O[C@H]1O[C@H](C)[C@H](O[C@@H]2C[C@@](C)(O)[C@H](OC(=O)CC(C)C)[C@@H](C)O2)[C@H]([NH+](C)C)[C@H]1O | 0 | AMID_O 0.49
ATS7pe 3792.69
RPCG 0.05
SdssC -1.78
FilterItLogS -2.89
SpMAD_A 1.19
ATS8pe 4115.42
MDEO-11 1.96
BCUTZ-1l 5.73
| 313 |
CANRENOIC | C[C@@]12CCC(=O)C=C1C=C[C@@H]1[C@H]2CC[C@]2(C)[C@@H]1CC[C@]2(O)CCC(=O)[O-] | 0 | AMID_O 0.27
ATS7pe 852.44
RPCG 0.15
SdssC 0.34
FilterItLogS -4.01
SpMAD_A 1.27
ATS8pe 660.69
MDEO-11 0.91
BCUTZ-1l 5.7
| 314 |
CANRENOIC_ACID | C[C@]12CC[C@@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@@]2(O)CCC(=O)O | 0 | AMID_O 0.27
ATS7pe 889.4
RPCG 0.15
SdssC 0.61
FilterItLogS -3.38
SpMAD_A 1.27
ATS8pe 710.63
MDEO-11 0.91
BCUTZ-1l 5.7
| 315 |
TAMSULOSIN | CCOc1ccccc1OCC[NH2+][C@H](C)Cc1ccc(OC)c(S(N)(=O)=O)c1 | 0 | AMID_O 0.33
ATS7pe 771.95
RPCG 0.09
SdssC 0.0
FilterItLogS -5.44
SpMAD_A 1.23
ATS8pe 761.46
MDEO-11 0.5
BCUTZ-1l 5.69
| 316 |
ARTEMISIN | CC1=C2[C@@H]3OC(=O)[C@@H](C)[C@@H]3[C@H](O)C[C@]2(C)C=CC1=O | 0 | AMID_O 0.39
ATS7pe 331.25
RPCG 0.19
SdssC 1.24
FilterItLogS -1.88
SpMAD_A 1.24
ATS8pe 181.28
MDEO-11 0.48
BCUTZ-1l 5.7
| 317 |
MORIN | O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 | 0 | AMID_O 0.58
ATS7pe 329.29
RPCG 0.09
SdssC 0.0
FilterItLogS -2.49
SpMAD_A 1.24
ATS8pe 272.6
MDEO-11 2.51
BCUTZ-1l 5.67
| 318 |
GATIFLOXACIN | COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c1[N+](C1CC1)=C[C@@H](C(=O)[O-])C2=O | 0 | AMID_O 0.26
ATS7pe 972.36
RPCG 0.09
SdssC -2.13
FilterItLogS -4.16
SpMAD_A 1.29
ATS8pe 734.78
MDEO-11 0.94
MAXsssN 1.94
BCUTZ-1l 5.69
| 320 |
MOXIFLOXACIN | COc1c(N2C[C@H]3CCC[NH2+][C@H]3C2)c(F)cc2c1[N+](C1CC1)=C[C@@H](C(=O)[O-])C2=O | 0 | AMID_O 0.25
ATS7pe 1030.8
RPCG 0.09
SdssC -2.11
FilterItLogS -4.35
SpMAD_A 1.32
ATS8pe 843.59
MDEO-11 0.94
MAXsssN 2.03
BCUTZ-1l 5.69
| 321 |
SERTINDOLE7 | COCCc1ccc(-n2cc(C3CC[NH+](CCN4CCNC4=O)CC3)c3cc(Cl)ccc32)cc1 | 0 | AMID_O 0.11
ATS7pe 1110.93
RPCG 0.1
SdssC 0.09
FilterItLogS -7.29
SpMAD_A 1.33
ATS8pe 1057.9
MAXsssN 1.94
BCUTZ-1l 5.68
| 322 |
PENTOBARBITAL | CCC[C@@H](C)C1(CC)C(=O)NC(=O)NC1=O | 0 | AMID_O 0.33
ATS7pe 294.89
RPCG 0.19
SdssC -1.66
FilterItLogS -3.18
SpMAD_A 1.16
ATS8pe 113.34
MDEO-11 0.75
BCUTZ-1l 5.77
| 323 |
CLOZAPINE_N_OXYDE | C[NH+]1CC[NH+]([C@@H]2c3ccccc3Nc3ccc(Cl)cc3N2O)CC1 | 0 | AMID_O 0.08
ATS7pe 781.78
RPCG 0.09
SdssC 0.0
FilterItLogS -4.89
SpMAD_A 1.33
ATS8pe 589.84
MAXsssN 1.4
BCUTZ-1l 5.69
| 324 |
PROCAINAMIDE HYDROCHLORIDE | CCN(CC)CCNC(=O)c1ccc(N)cc1 | 0 | AMID_O 0.1
ATS7pe 333.91
RPCG 0.16
SdssC -0.04
FilterItLogS -3.17
SpMAD_A 1.24
ATS8pe 292.14
MAXsssN 2.27
BCUTZ-1l 5.69
| 325 |
N-DEMETHYL-ERYTHROMYCIN | CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH2+]C)[C@@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | 0 | AMID_O 0.49
ATS7pe 3463.19
RPCG 0.05
SdssC -1.17
FilterItLogS -2.76
SpMAD_A 1.21
ATS8pe 4106.01
MDEO-11 2.73
BCUTZ-1l 5.77
| 327 |
N-DESMETHYLERYTHROMYCIN | CC[C@H]1OC(=O)[C@H](C)[C@H](O[C@H]2C[C@@](C)(O)[C@H](O)[C@@H](C)O2)[C@@H](C)[C@H](O[C@H]2O[C@H](C)C[C@@H]([NH+](C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@@]1(C)O | 0 | AMID_O 0.48
ATS7pe 3463.19
RPCG 0.05
SdssC -1.22
FilterItLogS -2.45
SpMAD_A 1.19
ATS8pe 4106.44
MDEO-11 3.53
BCUTZ-1l 5.77
| 328 |
SITAGLIPTIN | N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)Cc1cc(F)c(F)cc1F | 0 | AMID_O 0.06
ATS7pe 553.17
RPCG 0.17
SdssC -0.47
FilterItLogS -4.51
SpMAD_A 1.22
ATS8pe 481.9
MAXsssN 1.27
BCUTZ-1l 5.69
| 329 |
N-DEMETHYLERYTHROMYCIN | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | 0 | AMID_O 0.48
ATS7pe 3447.13
RPCG 0.06
SdssC -1.22
FilterItLogS -1.73
SpMAD_A 1.19
ATS8pe 4071.59
MDEO-11 3.53
MAXsssN 1.87
BCUTZ-1l 5.77
| 330 |
MEPIVACAINE (RACEMATE) | Cc1cccc(C)c1NC(=O)[C@@H]1CCCCN1C | 0 | AMID_O 0.1
ATS7pe 405.5
RPCG 0.18
SdssC 0.13
FilterItLogS -3.61
SpMAD_A 1.25
ATS8pe 465.48
MAXsssN 2.16
BCUTZ-1l 5.69
| 331 |
PROTOPINE | C[NH+]1CCc2cc3c(cc2C(=O)Cc2ccc4c(c2C1)OCO4)OCO3 | 0 | AMID_O 0.38
ATS7pe 799.36
RPCG 0.1
SdssC 0.1
FilterItLogS -5.49
SpMAD_A 1.34
ATS8pe 563.55
BCUTZ-1l 5.68
| 332 |
METHYLECGONIDINE | COC(=O)C1=CC[C@@H]2CC[C@@H]1[NH+]2C | 0 | AMID_O 0.28
ATS7pe 156.75
RPCG 0.17
SdssC 0.76
FilterItLogS -1.63
SpMAD_A 1.29
ATS8pe 87.12
BCUTZ-1l 5.73
| 334 |
SERTINDOLE14 | Fc1ccc(-n2cc(C3CC[NH2+]CC3)c3cc(Cl)ccc32)cc1 | 0 | AMID_O 0.0
ATS7pe 618.17
RPCG 0.16
SdssC 0.0
FilterItLogS -5.85
SpMAD_A 1.34
ATS8pe 528.27
BCUTZ-1l 5.68
| 336 |
DW-224A | CO/N=C1\CN(c2nc3c(cc2F)C(=O)[C@H](C(=O)O)CN3C2CC2)CC12CNC2 | 0 | AMID_O 0.24
ATS7pe 853.38
RPCG 0.1
SdssC -0.92
FilterItLogS -3.07
SpMAD_A 1.28
ATS8pe 680.51
MDEO-11 0.94
MAXsssN 1.86
BCUTZ-1l 5.72
| 337 |
ARTICAINE | CCCN[C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC | 0 | AMID_O 0.28
ATS7pe 487.85
RPCG 0.18
SdssC -0.58
FilterItLogS -3.66
SpMAD_A 1.23
ATS8pe 418.82
MDEO-11 0.17
BCUTZ-1l 5.73
| 338 |
TRIMETHOPRIM | COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC | 0 | AMID_O 0.27
ATS7pe 538.52
RPCG 0.08
SdssC 0.0
FilterItLogS -3.78
SpMAD_A 1.27
ATS8pe 383.29
BCUTZ-1l 5.69
| 339 |
N-DEPROPYLPROPAFENONE | NC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1 | 0 | AMID_O 0.25
ATS7pe 528.42
RPCG 0.1
SdssC 0.03
FilterItLogS -3.96
SpMAD_A 1.3
ATS8pe 505.72
MDEO-11 0.14
BCUTZ-1l 5.69
| 340 |
PHENYTOIN | O=C1NC(=O)C(c2ccccc2)(c2ccccc2)N1 | 0 | AMID_O 0.19
ATS7pe 282.3
RPCG 0.19
SdssC -0.83
FilterItLogS -4.11
SpMAD_A 1.32
ATS8pe 114.92
MDEO-11 0.25
BCUTZ-1l 5.69
| 341 |
NICOTINE | C[NH+]1CCC[C@@H]1c1cccnc1 | 0 | AMID_O 0.0
ATS7pe 104.5
RPCG 0.21
SdssC 0.0
FilterItLogS -2.73
SpMAD_A 1.32
ATS8pe 33.88
BCUTZ-1l 5.72
| 342 |
LIGNOCAINE | CCN(CC)CC(=O)Nc1c(C)cccc1C | 0 | AMID_O 0.1
ATS7pe 348.7
RPCG 0.18
SdssC 0.06
FilterItLogS -4.05
SpMAD_A 1.22
ATS8pe 328.23
MAXsssN 2.1
BCUTZ-1l 5.69
| 343 |
ERYTHROMYCYLAMINE | CC[C@H]1OC(=O)[C@@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@@H]2O)[C@@](C)(O)C[C@@H](C)[C@H]([NH3+])[C@H](C)[C@@H](O)[C@]1(C)O | 0 | AMID_O 0.44
ATS7pe 3785.23
RPCG 0.05
SdssC -0.69
FilterItLogS -3.06
SpMAD_A 1.2
ATS8pe 4346.88
MDEO-11 1.85
BCUTZ-1l 5.77
| 344 |
INDOMETHACIN | COc1ccc2c(c1)c(CC(=O)[O-])c(C)n2C(=O)c1ccc(Cl)cc1 | 0 | AMID_O 0.28
ATS7pe 569.3
RPCG 0.17
SdssC -1.46
FilterItLogS -5.36
SpMAD_A 1.27
ATS8pe 475.56
MDEO-11 0.65
BCUTZ-1l 5.67
| 345 |
M-43068 | CC(C)(NC(=O)c1ccc(O)cc1)C(=O)O | 0 | AMID_O 0.43
ATS7pe 285.74
RPCG 0.16
SdssC -1.6
FilterItLogS -1.42
SpMAD_A 1.15
ATS8pe 197.22
MDEO-11 1.11
BCUTZ-1l 5.69
| 346 |
CODEINE | COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH+](C)CC[C@]314 | 0 | AMID_O 0.26
ATS7pe 549.13
RPCG 0.12
SdssC 0.0
FilterItLogS -3.18
SpMAD_A 1.36
ATS8pe 357.48
BCUTZ-1l 5.68
| 347 |
OLEANDOMYCIN | CO[C@@H]1C[C@H](O[C@H]2[C@H](C)C(=O)O[C@H](C)[C@H](C)[C@@H](O)[C@@H](C)C(=O)[C@]3(CO3)C[C@@H](C)[C@@H](O[C@H]3O[C@H](C)C[C@@H]([NH+](C)C)[C@@H]3O)[C@H]2C)O[C@H](C)[C@H]1O | 0 | AMID_O 0.47
ATS7pe 3164.53
RPCG 0.06
SdssC -0.74
FilterItLogS -2.74
SpMAD_A 1.24
ATS8pe 3576.51
MDEO-11 1.12
BCUTZ-1l 5.78
| 348 |
SERTINDOLE11 | CC(C)(O)c1ccc([C@H](O)CCC[NH+]2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | 0 | AMID_O 0.15
ATS7pe 1263.27
RPCG 0.1
SdssC 0.0
FilterItLogS -6.78
SpMAD_A 1.3
ATS8pe 1122.11
MDEO-11 0.3
BCUTZ-1l 5.69
| 351 |
ANTOFLOXACIN | CC1CCN(c2c(F)c(N)c3c4c2OC[C@@H](C)[C@@H]4C=C(C(=O)O)C3=O)CC1 | 0 | AMID_O 0.27
ATS7pe 933.59
RPCG 0.12
SdssC -2.42
FilterItLogS -3.48
SpMAD_A 1.28
ATS8pe 723.02
MDEO-11 0.94
MAXsssN 1.94
BCUTZ-1l 5.68
| 352 |
CIPROFLOXACIN | O=C([O-])C1=C[N+](C2CC2)=C2C=C(N3CC[NH2+]CC3)C(F)=C[C@H]2C1=O | 0 | AMID_O 0.22
ATS7pe 622.77
RPCG 0.1
SdssC -1.74
FilterItLogS -2.68
SpMAD_A 1.32
ATS8pe 480.04
MDEO-11 0.94
MAXsssN 1.99
BCUTZ-1l 5.71
| 355 |
ATENOLOL (RACEMATE) | CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1 | 0 | AMID_O 0.29
ATS7pe 423.4
RPCG 0.11
SdssC -0.35
FilterItLogS -2.69
SpMAD_A 1.2
ATS8pe 304.76
MDEO-11 0.1
BCUTZ-1l 5.69
| 356 |
MORPHINE | C[NH+]1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 | 0 | AMID_O 0.27
ATS7pe 457.9
RPCG 0.12
SdssC 0.0
FilterItLogS -2.48
SpMAD_A 1.35
ATS8pe 174.65
MDEO-11 0.17
BCUTZ-1l 5.68
| 357 |
OFLOXACIN | C[C@@H]1COc2c(N3CC[NH+](C)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23 | 0 | AMID_O 0.28
ATS7pe 727.67
RPCG 0.11
SdssC -1.56
FilterItLogS -4.05
SpMAD_A 1.29
ATS8pe 548.13
MDEO-11 0.94
MAXsssN 1.94
BCUTZ-1l 5.67
| 358 |
METHYLNALTREXONE | C[N@@+]1(CC2CC2)CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5 | 0 | AMID_O 0.29
ATS7pe 900.9
RPCG 0.09
SdssC 0.08
FilterItLogS -4.26
SpMAD_A 1.34
ATS8pe 510.52
MDEO-11 0.53
BCUTZ-1l 5.68
| 359 |
LOMEFLOXACIN | CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](C)C3)c(F)c21 | 0 | AMID_O 0.21
ATS7pe 658.17
RPCG 0.12
SdssC -1.67
FilterItLogS -4.45
SpMAD_A 1.25
ATS8pe 483.24
MDEO-11 0.94
MAXsssN 1.63
BCUTZ-1l 5.67
| 361 |
CARBAMAZEPINE | NC(=O)N1c2ccccc2C=Cc2ccccc21 | 0 | AMID_O 0.1
ATS7pe 240.96
RPCG 0.23
SdssC -0.47
FilterItLogS -2.72
SpMAD_A 1.31
ATS8pe 86.9
MAXsssN 1.55
BCUTZ-1l 5.68
| 362 |
PHENOBARBITAL | CCC1(c2ccccc2)C(=O)NC(=O)NC1=O | 0 | AMID_O 0.31
ATS7pe 193.36
RPCG 0.19
SdssC -1.9
FilterItLogS -3.31
SpMAD_A 1.24
ATS8pe 53.72
MDEO-11 0.75
BCUTZ-1l 5.69
| 363 |
SERTINDOLE22 | CCc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 | 0 | AMID_O 0.0
ATS7pe 356.98
RPCG 0.13
SdssC 0.0
FilterItLogS -5.45
SpMAD_A 1.3
ATS8pe 243.05
BCUTZ-1l 5.68
| 364 |
4-AMINOPYRIDINE | Nc1ccncc1 | 0 | AMID_O 0.0
ATS7pe 0.0
RPCG 0.22
SdssC 0.0
FilterItLogS -0.97
SpMAD_A 1.25
ATS8pe 0.0
BCUTZ-1l 5.73
| 365 |
SERTINDOLE18 | C[C@H](O)c1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12 | 0 | AMID_O 0.09
ATS7pe 400.11
RPCG 0.17
SdssC 0.0
FilterItLogS -4.51
SpMAD_A 1.28
ATS8pe 277.41
BCUTZ-1l 5.68
| 366 |
ECGONINE_METHYL_ESTER | COC(=O)[C@H]1[C@@H](O)C[C@H]2CC[C@@H]1[NH+]2C | 0 | AMID_O 0.38
ATS7pe 185.79
RPCG 0.14
SdssC -0.25
FilterItLogS -0.85
SpMAD_A 1.27
ATS8pe 87.12
MDEO-11 0.25
BCUTZ-1l 5.8
| 367 |
CIMETIDINE | CN/C(NCCSCc1[nH]cnc1C)=[NH+]\C#N | 0 | AMID_O 0.0
ATS7pe 298.41
RPCG 0.13
SdssC 0.63
FilterItLogS -3.47
SpMAD_A 1.24
ATS8pe 239.18
BCUTZ-1l 5.78
| 368 |
RALTEGRAVIR | Cc1nnc(C(=O)NC(C)(C)C2=N/C(=C(\O)NCc3ccc(F)cc3)C(=O)C(=O)N2C)o1 | 0 | AMID_O 0.28
ATS7pe 834.87
RPCG 0.09
SdssC -3.84
FilterItLogS -4.7
SpMAD_A 1.23
ATS8pe 750.03
MDEO-11 1.1
MAXsssN 0.98
BCUTZ-1l 5.69
| 371 |
DOXYLAMINE | C[NH+](C)CCO[C@](C)(c1ccccc1)c1ccccn1 | 0 | AMID_O 0.1
ATS7pe 629.33
RPCG 0.14
SdssC 0.0
FilterItLogS -5.0
SpMAD_A 1.27
ATS8pe 570.13
BCUTZ-1l 5.69
| 372 |
SIMVASTATIN | CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21 | 0 | AMID_O 0.31
ATS7pe 1375.54
RPCG 0.12
SdssC 0.84
FilterItLogS -3.56
SpMAD_A 1.23
ATS8pe 1410.38
MDEO-11 0.38
BCUTZ-1l 5.7
| 373 |
OXYCODONE | COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[NH+](C)CC[C@]314 | 0 | AMID_O 0.33
ATS7pe 553.02
RPCG 0.11
SdssC 0.12
FilterItLogS -3.98
SpMAD_A 1.34
ATS8pe 337.39
MDEO-11 0.2
BCUTZ-1l 5.68
| 374 |
VALSARTAN | CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1)[C@H](C(=O)[O-])C(C)C | 0 | AMID_O 0.16
ATS7pe 977.51
RPCG 0.14
SdssC -1.4
FilterItLogS -6.36
SpMAD_A 1.27
ATS8pe 882.02
MDEO-11 0.81
MAXsssN 1.44
BCUTZ-1l 5.67
| 375 |
MISOPROSTOL | CCCC[C@](C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC | 0 | AMID_O 0.33
ATS7pe 989.22
RPCG 0.12
SdssC -0.03
FilterItLogS -4.29
SpMAD_A 1.21
ATS8pe 958.06
MDEO-11 0.72
BCUTZ-1l 5.74
| 376 |
ALVIMOPAN | C[C@H]1CN(C[C@H](Cc2ccccc2)C(=O)NCC(=O)O)CC[C@@]1(C)c1cccc(O)c1 | 0 | AMID_O 0.22
ATS7pe 1120.09
RPCG 0.11
SdssC -1.26
FilterItLogS -4.77
SpMAD_A 1.26
ATS8pe 1021.43
MDEO-11 0.87
MAXsssN 2.31
BCUTZ-1l 5.69
| 377 |
DELAVIRDINE | CC(C)Nc1cccnc1N1CCN(C(=O)C2=CC3=C[C@H](NS(C)(=O)=O)C=CC3=N2)CC1 | 0 | AMID_O 0.16
ATS7pe 872.97
RPCG 0.1
SdssC 1.7
FilterItLogS -3.46
SpMAD_A 1.26
ATS8pe 790.27
MDEO-11 0.55
MAXsssN 2.19
BCUTZ-1l 5.71
| 378 |
GLIPIZIDE | Cc1cnc(C(=O)NCCc2ccc(S(=O)([O-])=NC(=O)NC3CCCCC3)cc2)cn1 | 0 | AMID_O 0.23
ATS7pe 671.36
RPCG 0.15
SdssC -1.15
FilterItLogS -5.9
SpMAD_A 1.25
ATS8pe 628.49
MDEO-11 1.03
BCUTZ-1l 5.69
| 379 |
PIOGLITAZONE | CCc1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1 | 0 | AMID_O 0.22
ATS7pe 418.48
RPCG 0.14
SdssC -0.48
FilterItLogS -5.72
SpMAD_A 1.29
ATS8pe 405.48
MDEO-11 0.25
BCUTZ-1l 5.69
| 380 |
ETHIONAMIDE | CCc1cc(C(N)=S)ccn1 | 0 | AMID_O 0.0
ATS7pe 82.19
RPCG 0.19
SdssC 0.43
FilterItLogS -2.15
SpMAD_A 1.24
ATS8pe 29.04
BCUTZ-1l 5.72
| 381 |
TACRINE | Nc1c2c(nc3ccccc13)CCCC2 | 0 | AMID_O 0.0
ATS7pe 201.11
RPCG 0.16
SdssC 0.0
FilterItLogS -3.85
SpMAD_A 1.35
ATS8pe 91.74
BCUTZ-1l 5.67
| 382 |
ANASTROZOLE | CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1 | 0 | AMID_O 0.0
ATS7pe 739.9
RPCG 0.1
SdssC 0.0
FilterItLogS -4.01
SpMAD_A 1.23
ATS8pe 598.46
BCUTZ-1l 5.68
| 384 |
DANTROLENE | O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1 | 0 | AMID_O 0.39
ATS7pe 317.75
RPCG 0.15
SdssC -1.01
FilterItLogS -3.3
SpMAD_A 1.28
ATS8pe 260.94
MDEO-11 0.75
MAXsssN 0.98
BCUTZ-1l 5.69
| 385 |
DANAZOL | C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C | 0 | AMID_O 0.15
ATS7pe 726.26
RPCG 0.14
SdssC 1.55
FilterItLogS -4.52
SpMAD_A 1.32
ATS8pe 555.72
BCUTZ-1l 5.67
| 386 |
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