Removed or Replaced invalid SMILES

B3DB_classification/train.csv

@@ -1558,7 +1558,6 @@ B3DB_classification_5030,mesoridazine,10-[2-[(2s)-1-methylpiperidin-2-yl]ethyl]-
 B3DB_classification_5034,atropine,"[(1s,5r)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] (2r)-3-hydroxy-2-phenylpropanoate",CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@@H](CO)c1ccccc1)C2,637577.0,,1,"InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16-/m0/s1",,R9|R27|,training,,1,2208
 B3DB_classification_5036,metoprolol,(2r)-1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol,COCCc1ccc(OC[C@H](O)CNC(C)C)cc1,157717.0,,1,"InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3/t14-/m1/s1",,R9|R24|R27|,training,,1,2208
 B3DB_classification_5040,(s)-bethanechol,[(2s)-2-carbamoyloxypropyl]-trimethylazanium,C[C@@H](C[N+](C)(C)C)OC(N)=O,6603779.0,,0,"InChI=1S/C7H16N2O2/c1-6(11-7(8)10)5-9(2,3)4/h6H,5H2,1-4H3,(H-,8,10)/p+1/t6-/m0/s1",,R9|R27|R27|,training,,1,2208
-B3DB_classification_5044,mepenzolatebromide,,C[N+]1(C)CCC[C@H](OC(=O)[C+](O)(c2ccccc2)c2ccccc2)C1,,,0,"InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+2/t19-/m0/s1",,R9|,training,,1,2208
 B3DB_classification_5045,clidiniumbromide,,C[N+]12CCC(CC1)[C@@H](OC(=O)C(O)(c1ccccc1)[C+]1CCCCC1)C2,,,0,"InChI=1S/C22H31NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2,4-5,8-9,17,20,25H,3,6-7,10-16H2,1H3/q+2/t17?,20-,22?,23?/m0/s1",,R9|,training,,1,2208
 B3DB_classification_5055,levocetirizine,2-[2-[4-[(r)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid,O=C(O)COCCN1CCN([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1,1549000.0,,0,"InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)/t21-/m1/s1",,R9|R24|,training,,1,2208
 B3DB_classification_5058,oxazepam,"(3r)-7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one",O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=N[C@@H]1O,921299.0,,1,"InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19)/t15-/m1/s1",,R9|R24|R27|R27|R30|,training,,1,2208
@@ -2184,7 +2183,7 @@ B3DB_classification_7720,levomequitazine,10-[[(3s)-1-azabicyclo[2.2.2]octan-3-yl
 B3DB_classification_7725,1-(3-chlorophenyl)piperazine,1-(3-chlorophenyl)piperazine,Clc1cccc(N2CCNCC2)c1,1355.0,,1,"InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2",,R29|,training,chemical name corrected,1,2208
 B3DB_classification_7730,eletriptan,5-[2-(benzenesulfonyl)ethyl]-3-[[(2r)-1-methylpyrrolidin-2-yl]methyl]-1h-indole,CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,77993.0,,1,"InChI=1S/C22H26N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-10,14,16,19,23H,5-6,11-13,15H2,1H3/t19-/m1/s1",,R34|,training,,1,2208
 B3DB_classification_7731,tropisetron,"[(1r,5s)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 1h-indole-3-carboxylate",CN1[C@@H]2CC[C@H]1CC(OC(=O)c1c[nH]c3ccccc13)C2,656665.0,,1,"InChI=1S/C17H20N2O2/c1-19-11-6-7-12(19)9-13(8-11)21-17(20)15-10-18-16-5-3-2-4-14(15)16/h2-5,10-13,18H,6-9H2,1H3/t11-,12+,13?",,R34|,training,,1,2208
-B3DB_classification_7738,tiotidine,,C[N+]1(C)CCCC(OC(=O)[C+](O)(c2ccccc2)c2ccccc2)C1,,,0,"InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+2",,R36|,training,,1,2208
+B3DB_classification_7738,tiotidine,,C/N=C(\NC#N)NCCSCc1csc(N=C(N)N)n1,,,0,"InChI=1S/C21H26NO3/c1-22(2)15-9-14-19(16-22)25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-8,10-13,19,24H,9,14-16H2,1-2H3/q+2",,R36|,training,,1,2208
 B3DB_classification_7739,rufloxacin,,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)[C+]1CCCCC1)C2,,,0,"InChI=1S/C22H31NO3/c1-23-14-12-17(13-15-23)20(16-23)26-21(24)22(25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2,4-5,8-9,17,20,25H,3,6-7,10-16H2,1H3/q+2",,R36|,training,,1,2208
 B3DB_classification_7750,dimethindene,"n,n-dimethyl-2-[3-(1-pyridin-2-ylethyl)-1h-inden-2-yl]ethanamine",CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,21855.0,,1,"InChI=1S/C20H24N2/c1-15(19-10-6-7-12-21-19)20-17(11-13-22(2)3)14-16-8-4-5-9-18(16)20/h4-10,12,15H,11,13-14H2,1-3H3",,R50|,training,,1,2208
 B3DB_classification_7753,perazine,10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine,CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1,4744.0,,1,"InChI=1S/C20H25N3S/c1-21-13-15-22(16-14-21)11-6-12-23-17-7-2-4-9-19(17)24-20-10-5-3-8-18(20)23/h2-5,7-10H,6,11-16H2,1H3",,R50|,training,,1,2208

B3DB_classification_extended/train.csv

@@ -1,3 +1,3 @@
 version https://git-lfs.github.com/spec/v1
-oid sha256:f3435632208e65e5c45bff33f14afb9333809b03688fbd46b7641c653d21e1a0
-size 119440699
+oid sha256:5e0f41d17c6d95a1172b7322dc4ecc179ccc636f86513c3b24831061321dcee7
+size 119420321

README.md

@@ -1,5 +1,5 @@
 ---
-version: 1.0.0
+version: 1.1.0
 language: en
 license: cc0-1.0
 source_datasets: curated
@@ -6669,6 +6669,11 @@ A subset of the molecules in B3DB has numerical `logBB` values (1058 compounds),
 while the whole dataset has categorical (`BBB+` or `BBB-`) BBB permeability labels
 (7807 compounds). Some physicochemical properties of the molecules are also provided.
 
+[Updates 2025.08.01 -- version 1.1.0]
+Removed or replaced the invalid SMILES with valid SMILES.
+- Removed 'C[N+]1(C)CCC[C@H](OC(=O)[C+](O)(c2ccccc2)c2ccccc2)C1'
+- Replaced 'C[N+]1(C)CCCC(OC(=O)[C+](O)(c2ccccc2)c2ccccc2)C1' with 'C/N=C(\NC#N)NCCSCc1csc(N=C(N)N)n1'
+
 
 ## Quickstart Usage