diff --git "a/smi-ted/finetune/moleculenet/bbbp/train.csv" "b/smi-ted/finetune/moleculenet/bbbp/train.csv"
new file mode 100644--- /dev/null
+++ "b/smi-ted/finetune/moleculenet/bbbp/train.csv"
@@ -0,0 +1,1640 @@
+num,name,p_np,smiles
+1,Propanolol,1,[Cl].CC(C)NCC(O)COc1cccc2ccccc12
+2,Terbutylchlorambucil,1,C(=O)(OC(C)(C)C)CCCc1ccc(cc1)N(CCCl)CCCl
+3,40730,1,c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2C(C)CO3)=O
+4,24,1,C1CCN(CC1)Cc1cccc(c1)OCCCNC(=O)C
+6,cefoperazone,1,CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SCC(=C(N3C2=O)C(O)=O)CSc4nnnn4C)c5ccc(O)cc5)C(=O)C1=O
+7,rolitetracycline,1,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(/O)NCN5CCCC5)C1=O
+8,ondansetron,1,Cn1c2CCC(Cn3ccnc3C)C(=O)c2c4ccccc14
+9,diltiazem,1,COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O
+10,Amiloride,1,NC(N)=NC(=O)c1nc(Cl)c(N)nc1N
+11,M2L-663581,0,OCC(C)(O)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1
+12,alovudine,1,CC1=CN([C@H]2C[C@H](F)[C@@H](CO)O2)C(=O)NC1=O
+14,24959,1,C1N(C(CC2CCCCC12)C(NC(C)(C)C)=O)CC(C(Cc1ccccc1)NC(C(NC(c1nc2c(cccc2)cc1)=O)CC(N)=O)=O)O
+15,methadone,1,CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c2ccccc2
+16,alfentanil,1,CCN1N=NN(CCN2CCC(CC2)(COC)N(C(=O)CC)c3ccccc3)C1=O
+17,BRL53080,1,CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1
+18,hyoscyamine,1,CN1C2CCC1CC(C2)OC(=O)[C@H](CO)c3ccccc3
+19,glyburide,1,COc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)[S](=O)(=O)NC(=O)NC3CCCCC3
+20,lamotrigine,1,Nc1nnc(c(N)n1)c2cccc(Cl)c2Cl
+21,2-Methylpentane,1,CCCC(C)C
+22,Dexamfetamine,1,C[C@H](N)Cc1ccccc1
+24,nadolol,1,CC(C)(C)NCC(O)COc1cccc2C[C@@H](O)[C@@H](O)Cc12
+25,sufentanil,1,CCC(=O)N(c1ccccc1)C2(CCN(CCc3sccc3)CC2)COC
+26,12,0,CCNC(=NC#N)NCCSCc1c(cccn1)Br
+27,zolpidem,1,CN(C)C(=O)Cc1n2cc(C)ccc2nc1c3ccc(C)cc3
+28,clozapine,1,CN1CCN(CC1)C2=C3C=CC=CC3=Nc4ccc(Cl)cc4N2
+30,piperacillin,1,O.CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2[C@H]3SC(C)(C)[C@@H](N3C2=O)C(O)=O)c4ccccc4)C(=O)C1=O
+31,Pentobarbital,1,CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
+32,Levofloxacin,1,C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O
+34,RO19-4603,1,CC(C)(C)OC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CS3)C
+35,fentanyl,1,CCC(=O)N(C1CCN(CC1)CCc2ccccc2)c3ccccc3
+39,2-(3'-Iodo-4'-aminophenyl)-6-hydroxybenzothiazole,1,IC1=C(N([H])[H])C=CC(C2=NC3=CC=C(O[H])C=C3S2)=C1
+40,compound 34,0,O=C(C)Nc1cc(c2csc(N=C(N)N)n2)ccc1
+41,granisetron,1,CN1[C@H]2CCC[C@@H]1CC(C2)NC(=O)c3nn(C)c4ccccc34
+42,thiamphenicol,1,C[S](=O)(=O)c1ccc(cc1)[C@@H](O)[C@@H](CO)NC(=O)C(Cl)Cl
+43,16,1,c1ccc(cc1)c1csc(n1)N=C(N)N
+44,mexiletine,1,CC(N)COc1c(C)cccc1C
+46,Nor-1-chlorpromazine,1,ClC1=CC=C(C2=C1)SC3=C(N2CCCNC)C=CC=C3
+47,compound 37,1,CN(C)Cc1ccc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)o1
+48,cefamandole,1,Cn1nnnc1SCC2=C(N3[C@H](SC2)[C@H](NC(=O)[C@H](O)c4ccccc4)C3=O)C(O)=O
+49,Y-G 15,1,n(ccc1)c(c1)CCN(C)C
+50,Org13011,1,O=C1N(CCC1)CCCCN2CCN(CC2)c3cc(C(F)(F)F)ccn3
+51,Quinidine,1,COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1
+52,38480,1,c1(ccccc1)CC
+53,17,1,c1ccc(cc1N)c1csc(n1)N=C(N)N
+54,vinblastine,1,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1
+56,Nor-2-chlorpromazine,1,ClC1=CC=C(SC(C=CC=C2)=C2N3CCCN)C3=C1
+57,compound 36,1,CN(C)Cc1ccc(CSCCNC2=C([N+]([O-])=O)C(Cc3ccccc3)=CN2)o1
+58,19,0,CNC(=NC#N)Nc1cccc(c1)c1csc(n1)N=C(N)N
+60,15,1,O=N([O-])C1=C(CN=C1NCCSCc2ncccc2)Cc3ccccc3
+62,22767,1,c1(nc(NC(N)=[NH2])sc1)CSCCNC(=[NH]C#N)NC
+64,vincristine,1,CC[C@]1(O)C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C2)(C(=O)OC)c5cc6c(cc5OC)N(C=O)[C@H]7[C@](O)([C@H](OC(C)=O)[C@]8(CC)C=CCN9CC[C@]67[C@H]89)C(=O)OC)C1
+65,SB-222200,1,CCC(NC(=O)c1c(c(nc2c1cccc2)c1ccccc1)C)c1ccccc1
+66,SB-656104-A,1,ClC1=CC=CC(OC2CCN(CCC3CCCN3S(C4=CC(N([H])C=C5)=C5C=C4)(=O)=O)CC2)=C1
+67,compound 38,1,CN(C)Cc1ccnc(c2cccc(NC3C([N+]([O-])=O)=CC=N3)c2)c1
+68,maprotiline,1,CNCCCC12CCC(c3ccccc13)c4ccccc24
+69,compound 43,1,N1(Cc2cc(OCCCNc3nccs3)ccc2)CCCCC1
+70,MIL-663581,0,OC(C)(C)c1onc(c2ncn3c2CN(C)C(c4c3cccc4Cl)=O)n1
+71,cefotaxime,1,[Na+].CO\N=C(C(=O)N[C@@H]1[C@@H]2SCC(=C(N2C1=O)C([O-])=O)COC(C)=O)\c3csc(N)n3
+72,carbamazepine-10,1,C1=CC=C2C(=C1)C3C(O3)C4=CC=CC=C4N2C(=O)N
+73,Cyclohexane,1,C1CCCCC1
+74,2,1,Cc1csc(n1)N=C(N)N
+75,SKF89124,1,CCCN(CCc1c2c(c(cc1)O)NC(=O)C2)CCC
+76,Org5222,1,Clc1cc2c(Oc3ccccc3C3CN(CC32)C)cc1
+77,compound 35,0,CN(C)Cc1oc(CSCCNC2C([N+]([O-])=O)=CC=N2)cc1
+80,Org4428,1,OC12c3c(Oc4c(C)cccc4C2CN(CC1)C)cccc3
+82,Bretyliumtosilate,1,c12c(nc([nH]1)NC(OC)=O)cc(SCCC)cc2
+83,Y-G 20,0,c1cccn2c1nc(c2)CCN
+84,ornidazole,1,Cc1ncc(n1CC(O)CCl)[N+]([O-])=O
+85,SKF101468,1,CCCN(CCc1c2c(ccc1)NC(=O)C2)CCC
+86,Org30526,1,Clc1cc2c(Oc3ccccc3C3CNCC32)cc1
+87,36,1,CN(CCC=C1c2ccccc2CCc2ccccc12)C
+88,ceftriaxone,1,CO/N=C(C(=O)N[C@H]1[C@H]2SCC(=C(N2C1=O)C(O)=O)CSC3=NC(=O)C(=O)NN3C)/c4csc(N)n4
+90,Org32104,1,OC12c3c(Oc4c(C)cccc4C2CNCC1)cccc3
+91,compound 31,1,[O-][N+](C1=CC=NC1NCCSCc2ncccc2Br)=O
+92,SB204457,1,c12c3c(C(NC(C)=O)CCc2cc(c(c1OC)OC)OC)cc(=O)c(cc3)OC
+93,compound 41,1,C1CCN(CC1)Cc1cc(OCCCO)ccc1
+94,clomethiazole,1,Cc1ncsc1CCCl
+95,celiprolol,1,CCN(CC)C(=O)Nc1ccc(OCC(O)CNC(C)(C)C)c(c1)C(C)=O
+96,"""1,1,1-Trifluro-2-chloroethane""",1,ClCC(F)(F)F
+97,33,1,CN1C(=O)c2c(cccc2Cl)n2cnc(c2C1)c1noc(n1)C(C)C
+98,cefoxitin,1,CO[C@]1(NC(=O)Cc2sccc2)[C@H]3SCC(=C(N3C1=O)C(O)=O)COC(N)=O
+99,Org34167,1,NC(CC=C)c1ccccc1c2noc3c2cccc3
+100,9-OH Risperidone,1,OC1C(N2CCC1)=NC(C)=C(CCN3CCC(CC3)c4c5ccc(F)cc5on4)C2=O
+101,acetaminophen,1,CC(=O)Nc1ccc(O)cc1
+103,allopurinol,0,O=C1N=CN=C2NNC=C12
+104,Alprostadil,0,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(O)=O
+105,aminophylline,0,CN1C(=O)N(C)c2nc[nH]c2C1=O.CN3C(=O)N(C)c4nc[nH]c4C3=O.NCCN
+108,ampicillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(O)=O
+109,androsan,0,C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
+110,oxaflumazine,1,OC(=O)CCC(O)=O.FC(F)(F)c1ccc2Sc3ccccc3N(CCCN4CCN(CCC5OCCCO5)CC4)c2c1
+112,oxiperomide,1,O=C1Nc2ccccc2N1C3CCN(CCOc4ccccc4)CC3
+113,oxycodone,1,COc1ccc2C[C@H]3N(C)CC[C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O
+114,oxymorphone,1,CN1CC[C@]23[C@H]4Oc5c(O)ccc(C[C@@H]1[C@]2(O)CCC4=O)c35
+115,pecazine,1,CN1CCCC(C1)CN2c3ccccc3Sc4ccccc24
+116,pemoline,1,NC1=NC(=O)C(O1)c2ccccc2
+117,pentazocine,1,C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC=C(C)C
+118,Ethionamide,1,CCc1cc(ccn1)C(N)=S
+119,Etoposide,0,COc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)[C@H](O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26
+120,Famotidine,1,NC(N)=Nc1scc(CSCCC(N)=N[S](N)(=O)=O)n1
+121,Fluconazole,1,OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F
+122,Foscarnetsodium,1,[Na+].[Na+].[Na+].[O-]C(=O)[P]([O-])([O-])=O
+123,Gabapentin,1,NCC1(CCCCC1)CC(O)=O
+124,Nafcillin,0,[Na+].CCOc1ccc2ccccc2c1C(=O)N[C@H]3[C@H]4SC(C)(C)[C@@H](N4C3=O)C([O-])=O
+125,Nalidixicacid,0,CCN1C=C(C(O)=O)C(=O)c2ccc(C)nc12
+126,Nelfinavir,0,Cc1c(O)cccc1C(=O)N[C@@H](CSc2ccccc2)[C@H](O)CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C
+127,Astemizole,0,COc1ccc(CCN2CCC(CC2)Nc3nc4ccccc4n3Cc5ccc(F)cc5)cc1
+128,atropine,0,CN1C2CCC1CC(C2)OC(=O)C(CO)c3ccccc3
+129,Auxeomycin,0,[Cl-].CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)ccc(Cl)c4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O.[H+]
+131,carbenicillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)C(C(O)=O)c3ccccc3)C(=O)N2[C@H]1C(O)=O
+132,carbidopa,0,C[C@@](Cc1ccc(O)c(O)c1)(NN)C(O)=O
+134,Cefazolin,0,[Na+].Cc1sc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C([O-])=O)nn1
+135,cephapirin,0,CC(=O)OCC1=C(N2[C@H](SC1)[C@H](NC(=O)CSc3ccncc3)C2=O)C(O)=O
+136,chlorambucil,0,OC(=O)CCCc1ccc(cc1)N(CCCl)CCCl
+137,pergolide,1,CCCN1C[C@H](CSC)C[C@H]2[C@H]1Cc3c[nH]c4cccc2c34
+139,perphenazine-HCl,1,OCCN1CCN(CCCN2c3ccccc3Sc4ccc(Cl)cc24)CC1
+140,pethidine,1,CCOC(=O)C1(CCN(C)CC1)c2ccccc2
+141,phencyclidine,1,C1CCN(CC1)C2(CCCCC2)c3ccccc3
+142,phenelzine sulfate,1,NNCCc1ccccc1.O[S](O)(=O)=O
+143,phenobarbital,1,CCC1(C(=O)NC(=O)NC1=O)c2ccccc2
+144,phenprobamate,1,NC(=O)OCCCc1ccccc1
+145,physostigmine,1,CNC(=O)Oc1ccc2N(C)[C@H]3N(C)CC[C@@]3(C)c2c1
+146,Norepinephrine,0,NCC(O)c1ccc(O)c(O)c1
+147,Omeprazole,0,COc1ccc2nc([nH]c2c1)[S](=O)Cc3ncc(C)c(OC)c3C
+150,Phenoxymethylpenicillin,0,CC1(C)S[C@@H]2[C@H](NC(=O)COc3ccccc3)C(=O)N2[C@H]1C([O-])=O
+152,chlorothiazide,0,N[S](=O)(=O)c1cc2c(NC=N[S]2(=O)=O)cc1Cl
+153,chlorpropamide,0,CCCNC(=O)N[S](=O)(=O)c1ccc(Cl)cc1
+155,chlorthalidone,0,N[S](=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23
+156,clofibrate,0,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
+157,clofibric acid,0,CC(C)(Oc1ccc(Cl)cc1)C(O)=O
+158,clotrimazole,0,Clc1ccccc1C(n2ccnc2)(c3ccccc3)c4ccccc4
+159,corticosterone,0,C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2C(=O)CO
+160,Cortisone,0,C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CC[C@](O)(C(=O)CO)[C@@]4(C)CC(=O)[C@H]23
+161,piflutixol,1,OCC[C@@H]1CCN(CC\C=C2/c3ccc(F)cc3Sc4ccc(cc24)C(F)(F)F)CC1
+162,pimozide,1,Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4ccccc34)c5ccc(F)cc5
+163,pinoxepin,1,OCCN1CCN(CC\C=C/2c3ccccc3COc4ccc(Cl)cc24)CC1
+165,prazepam,1,Clc1ccc2N(CC3CC3)C(=O)CN=C(c4ccccc4)c2c1
+167,primidone,1,CCC1(C(=O)NCNC1=O)c2ccccc2
+168,procaine,1,CCN(CC)CCOC(=O)c1ccc(N)cc1
+171,Pindolol,1,CC(C)NCC(O)COc1cccc2[nH]ccc12
+173,Pravastatin,0,CC[C@H](C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(O)=O)[C@@H]12
+174,Praziquantel,1,O=C1CN(CC2N1CCc3ccccc23)C(=O)C4CCCCC4
+175,Trimethoprim,1,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
+176,Trimetrexate,0,COc1cc(NCc2ccc3nc(N)nc(N)c3c2C)cc(OC)c1OC
+177,Trometamol,0,NC(CO)(CO)CO
+178,Trovafloxacin,1,NC1[C@H]2CN(C[C@@H]12)c3nc4N(C=C(C(O)=O)C(=O)c4cc3F)c5ccc(F)cc5F
+179,Urea,1,NC(N)=O
+180,coumarin,0,O=C1Oc2ccccc2C=C1
+181,dapsone,0,Nc1ccc(cc1)[S](=O)(=O)c2ccc(N)cc2
+183,dicumarol,0,OC1=C(CC2=C(O)Oc3ccccc3C2=O)C(=O)c4ccccc4O1
+184,dicyclomine,0,CCN(CC)CCOC(=O)C1(CCCCC1)C2CCCCC2
+185,Diethylstilbestrol,0,CC\C(c1ccc(O)cc1)=C(\CC)c2ccc(O)cc2
+186,Digitoxin,0,C[C@H]1O[C@H](C[C@H](O)[C@@H]1O)O[C@H]2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]3[C@@H](O)C[C@@H](O[C@@H]3C)O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]7(C)[C@@H](CC[C@]67O)C8=CC(=O)OC8)C4
+190,propiomazine,1,CCC(=O)c1ccc2Sc3ccccc3N(CC(C)N(C)C)c2c1
+192,protriptyline,1,CNCCCC1c2ccccc2C=Cc3ccccc13
+193,pyridazinone,1,O=C1C=CNN=C1
+194,quazepam,1,Fc1ccccc1C2=NCC(=S)N(CC(F)(F)F)c3ccc(Cl)cc23
+195,rescinnamine,1,CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)\C=C\c6cc(OC)c(OC)c(OC)c6
+196,reserpine,1,CO[C@H]1[C@@H](C[C@@H]2CN3CCc4c([nH]c5cc(OC)ccc45)[C@H]3C[C@@H]2[C@@H]1C(=O)OC)OC(=O)c6cc(OC)c(OC)c(OC)c6
+197,secobarbital,1,CCCC(C)C1(CC=C)C(=O)NC(=O)NC1=O
+198,spiclomazine,1,[H+].[Cl-].Clc1ccc2Sc3ccccc3N(CCCN4CCC5(CC4)NC(=O)CS5)c2c1
+199,Atovaquone,0,OC1=C(C2CCC(CC2)c3ccc(Cl)cc3)C(=O)C(=O)c4ccccc14
+200,Azelaicacid,0,OC(=O)CCCCCCCC(O)=O
+201,Azithromycin,0,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(C)[C@@H](O[C@@H]3O[C@H](C)C[C@@H]([C@H]3O)N(C)C)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
+202,Bacitracin,0,CCC(C)C(N)C1=NC(CS1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCCCC[C@@H]2NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H](Cc3[nH]cnc3)NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@@H](NC(=O)[C@@H](CCCN)NC2=O)[C@@H](C)CC
+205,Bromocriptine,0,CC(C)C[C@@H]1N2C(=O)[C@](NC(=O)[C@H]3CN(C)[C@@H]4Cc5c(Br)[nH]c6cccc(C4=C3)c56)(O[C@@]2(O)[C@@H]7CCCN7C1=O)C(C)C
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+405,TetraCycline,0,CN(C)[C@H]1[C@@H]2C[C@H]3C(=C(O)c4c(O)cccc4[C@@]3(C)O)C(=O)[C@]2(O)C(=O)\C(=C(N)/O)C1=O
+406,3-methylhexane,1,CCCC(C)CC
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+409,Aminopyrine,1,CN(C)C1=C(C)N(C)N(c2ccccc2)C1=O
+410,Atenolol,0,CC(C)NCC(O)COc1ccc(CC(N)=O)cc1
+411,Benzene,1,c1ccccc1
+412,Bretazenil,1,CC(C)(C)OC(=O)c1ncn2c3cccc(Br)c3C(=O)N4CCC[C@H]4c12
+414,Mefloquine,1,OC(C1CCCCN1)c2cc(nc3c2cccc3C(F)(F)F)C(F)(F)F
+415,Ofloxacin,1,CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(O)=O
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+418,BRL52537,1,c1(cc(c(cc1)Cl)Cl)CC(N1CCCC[C@H]1CN1CCCC1)=O
+419,BRL52580,1,c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](c2c(CC1)cccc2)CN1CCCC1)=O
+420,BRL52656,1,c1(ccc(cc1)C(F)(F)F)CC(N1[C@@H](CCCC1)CN1CCCC1)=O
+421,BRL52871,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)scc2)CN1CCCC1)=O
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+423,thioguanine,0,NC1=NC(=S)c2[nH]cnc2N1
+424,tolazamide,0,Cc1ccc(cc1)[S](=O)(=O)NC(=O)NN2CCCCCC2
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+428,Trichlormethiazide,0,N[S](=O)(=O)c1cc2c(NC(N[S]2(=O)=O)C(Cl)Cl)cc1Cl
+430,verapamil,0,COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC
+431,warfarin,0,CC(=O)CC(c1ccccc1)C2=C(O)Oc3ccccc3C2=O
+432,Butanone,1,CCC(C)=O
+433,Cyclopropane,1,C1CC1
+434,Desmethyldesipramine,1,N1(c2c(CCc3c1cccc3)cccc2)CCCN
+435,Dichloromethane,1,ClCCl
+436,Diethylether,1,CCOCC
+437,Divinylether,1,C=COC=C
+438,Enflurane,1,FC(F)OC(F)(F)C(F)Cl
+439,BRL52974,0,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)[nH]cn2)CN1CCCC1)=O
+440,BRL53087,1,c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CC(CC1)(C)C)=O
+441,carebastine,0,CC(C)(C(O)=O)c1ccc(cc1)C(=O)CCCN2CCC(CC2)OC(c3ccccc3)c4ccccc4
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+444,cp102,0,c1cn(CCO)c(CC)c(O)c1=O
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+456,Ethanol,1,CCO
+457,Ethylbenzene,1,CCc1ccccc1
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+461,Halothane,1,FC(F)(F)C(Cl)Br
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+483,Indinavir,1,CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)Cc5cccnc5
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+489,Nor-2-chlorpromazine,1,N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN
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+499,bufotenine,1,CN(C)CCc1c[nH]c2ccc(O)cc12
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+506,carbamazepine,1,NC(=O)N1c2ccccc2C=Cc3ccccc13
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+509,Paraxanthine,1,Cn1cnc2NC(=O)N(C)C(=O)c12
+510,Pentane,1,CCCCC
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+524,cartazolate,1,CCCCNc1c(cnc2n(CC)ncc12)C(=O)OCC
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+541,Toluene,1,Cc1ccccc1
+546,GR94839_L,0,c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(S(=O)(=O)C)cc1
+547,ICI197067,1,CC(C)[C@@H](CN1CCCC1)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2
+548,ICI199441,1,c1(ccccc1)[C@H](CN1CCCC1)N(C(=O)Cc1ccc(c(c1)Cl)Cl)C
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+556,clopimozide,1,Fc1ccc(cc1)C(CCCN2CCC(CC2)N3C(=O)Nc4cc(Cl)ccc34)c5ccc(F)cc5
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