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RESULT.pkl
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RESULT.pkl
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(lp0
(i__main__
Molecule
p1
(dp2
S'drug_name'
p3
VRetin-A Micro (tretinoin gel) microsphere, 0.1%
p4
sS'molecule_name'
p5
Vtretinoin gel
p6
sS'disease'
p7
VAcne
p8
sS'smiles'
p9
VCC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C\u000a
p10
sba(i__main__
Molecule
p11
(dp12
g3
VSignifor LAR (pasireotide)
p13
sg5
Vpasireotide
p14
sg7
VAcromegaly
p15
sg9
VC1C(CN2C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN\u000a
p16
sba(i__main__
Molecule
p17
(dp18
g3
VIDHIFA (enasidenib)
p19
sg5
Venasidenib
p20
sg7
VAcute Myeloid Leukemia
p21
sg9
VCC(C)(CNC1=NC(=NC(=N1)NC2=CC(=NC=C2)C(F)(F)F)C3=NC(=CC=C3)C(F)(F)F)O\u000a
p22
sba(i__main__
Molecule
p23
(dp24
g3
VBelbuca (buprenorphine)
p25
sg5
Vbuprenorphine
p26
sg7
VAcute Pain
p27
sg9
VCC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O\u000a
p28
sba(i__main__
Molecule
p29
(dp30
g3
VTivorbex (indomethacin)
p31
sg5
Vindomethacin
p32
sg7
g27
sg9
VCC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O\u000a
p33
sba(i__main__
Molecule
p34
(dp35
g3
VVivlodex (meloxicam)
p36
sg5
Vmeloxicam
p37
sg7
g27
sg9
VCC1=CN=C(S1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O\u000a
p38
sba(i__main__
Molecule
p39
(dp40
g3
VZingo (lidocaine hydrochloride monohydrate)
p41
sg5
Vlidocaine hydrochloride monohydrate
p42
sg7
g27
sg9
VCCN(CC)CC(=O)NC1=C(C=CC=C1C)C.Cl\u000a
p43
sba(i__main__
Molecule
p44
(dp45
g3
VBunavail (buprenorphine and naloxone)
p46
sg5
Vbuprenorphine and naloxone
p47
sg7
VAddictions
p48
sg9
VCC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O\u000a
p49
sba(i__main__
Molecule
p50
(dp51
g3
VZubsolv (buprenorphine and naloxone)
p52
sg5
Vbuprenorphine and naloxone
p53
sg7
g48
sg9
VCC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O\u000a
p54
sba(i__main__
Molecule
p55
(dp56
g3
VBunavail (buprenorphine and naloxone)
p57
sg5
Vbuprenorphine and naloxone
p58
sg7
VAdverse Effects, Drugs
p59
sg9
VCC(C)(C)C(C)(C1CC23CCC1(C4C25CCN(C3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O.C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O\u000a
p60
sba(i__main__
Molecule
p61
(dp62
g3
VMovantik (naloxegol)
p63
sg5
Vnaloxegol
p64
sg7
g59
sg9
VCOCCOCCOCCOCCOCCOCCOCCOC1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC=C)O\u000a
p65
sba(i__main__
Molecule
p66
(dp67
g3
VMyalept (metreleptin for injection)
p68
sg5
Vmetreleptin for injection
p69
sg7
g59
sg9
VO\u000a
p70
sba(i__main__
Molecule
p71
(dp72
g3
VSustol (granisetron)
p73
sg5
Vgranisetron
p74
sg7
g59
sg9
VCN1C2CCCC1CC(C2)NC(=O)C3=NN(C4=CC=CC=C43)C\u000a
p75
sba(i__main__
Molecule
p76
(dp77
g3
VSymproic (naldemedine)
p78
sg5
Vnaldemedine
p79
sg7
g59
sg9
VCC(C)(C1=NC(=NO1)C2=CC=CC=C2)NC(=O)C3=C(C4C56CCN(C(C5(C3)O)CC7=C6C(=C(C=C7)O)O4)CC8CC8)O\u000a
p80
sba(i__main__
Molecule
p81
(dp82
g3
VVistogard (uridine triacetate)
p83
sg5
Vuridine triacetate
p84
sg7
g59
sg9
VCC(=O)OCC1C(C(C(O1)N2C=CC(=O)NC2=O)OC(=O)C)OC(=O)C\u000a
p85
sba(i__main__
Molecule
p86
(dp87
g3
VClarithromycin (Biaxin)
p88
sg5
VBiaxin
p89
sg7
VAIDS and AIDS related infections
p90
sg9
VCCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)O)(C)O\u000a
p91
sba(i__main__
Molecule
p92
(dp93
g3
VValcyte (valganciclovir HCl)
p94
sg5
Vvalganciclovir HCl
p95
sg7
g90
sg9
VCC(C)C(C(=O)OCC(CO)OCN1C=NC2=C1NC(=NC2=O)N)N.Cl\u000a
p96
sba(i__main__
Molecule
p97
(dp98
g3
VCampral (acamprosate calcium)
p99
sg5
Vacamprosate calcium
p100
sg7
VAlcohol Dependence
p101
sg9
VCC(=O)NCCCS(=O)(=O)[O-].CC(=O)NCCCS(=O)(=O)[O-].[Ca+2]\u000a
p102
sba(i__main__
Molecule
p103
(dp104
g3
VQnasl (beclomethasone dipropionate) nasal aerosol
p105
sg5
Vbeclomethasone dipropionate
p106
sg7
VAllergies & Asthma
p107
sg9
VCCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC\u000a
p108
sba(i__main__
Molecule
p109
(dp110
g3
VAllegra (fexofenadine hydrochloride)
p111
sg5
Vfexofenadine hydrochloride
p112
sg7
VAllergy
p113
sg9
VCC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O.Cl\u000a
p114
sba(i__main__
Molecule
p115
(dp116
g3
VAllegra-D
p117
sg5
VAllegra-
p118
sg7
g113
sg9
VCC(C)(C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O)C(=O)O.Cl\u000a
p119
sba(i__main__
Molecule
p120
(dp121
g3
VAtrovent (ipratropium bromide)
p122
sg5
Vipratropium bromide
p123
sg7
g113
sg9
VCC(C)[N+]1(C2CCC1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)C.[Br-]\u000a
p124
sba(i__main__
Molecule
p125
(dp126
g3
VClarinex
p127
sg5
VClarine
p128
sg7
g113
sg9
VC1CC2=C(C=CC(=C2)Cl)C(=C3CCNCC3)C4=C1C=CC=N4\u000a
p129
sba(i__main__
Molecule
p130
(dp131
g3
VClemastine fumarate syrup
p132
sg5
VClemastine fumarate syru
p133
sg7
g113
sg9
VCC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C.C(=CC(=O)O)C(=O)O\u000a
p134
sba(i__main__
Molecule
p135
(dp136
g3
VNasacort AQ (triamcinolone acetonide) Nasal Spray
p137
sg5
Vtriamcinolone acetonide
p138
sg7
g113
sg9
VCC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C\u000a
p139
sba(i__main__
Molecule
p140
(dp141
g3
VPatanase (olopatadine hydrochloride)
p142
sg5
Volopatadine hydrochloride
p143
sg7
g113
sg9
VCN(C)CCC=C1C2=CC=CC=C2COC3=C1C=C(C=C3)CC(=O)O.Cl\u000a
p144
sba(i__main__
Molecule
p145
(dp146
g3
VQnasl (beclomethasone dipropionate) nasal aerosol
p147
sg5
Vbeclomethasone dipropionate
p148
sg7
g113
sg9
VCCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC\u000a
p149
sba(i__main__
Molecule
p150
(dp151
g3
VTavist (clemastine fumarate)
p152
sg5
Vclemastine fumarate
p153
sg7
g113
sg9
VCC(C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCCC3CCCN3C.C(=CC(=O)O)C(=O)O\u000a
p154
sba(i__main__
Molecule
p155
(dp156
g3
VVeramyst (fluticasone furoate)
p157
sg5
Vfluticasone furoate
p158
sg7
g113
sg9
VCC1CC2C3CC(C4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)SCF)OC(=O)C5=CC=CO5)C)O)F)C)F\u000a
p159
sba(i__main__
Molecule
p160
(dp161
g3
VXyzal (levocetirizine dihydrochloride)
p162
sg5
Vlevocetirizine dihydrochloride
p163
sg7
g113
sg9
VC1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl\u000a
p164
sba(i__main__
Molecule
p165
(dp166
g3
VZyrtec (cetirizine HCl)
p167
sg5
Vcetirizine HCl
p168
sg7
g113
sg9
VC1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl\u000a
p169
sba(i__main__
Molecule
p170
(dp171
g3
VClaritin Syrup (loratadine)
p172
sg5
Vloratadine
p173
sg7
VAllergy (Pediatric)
p174
sg9
VCCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1\u000a
p175
sba(i__main__
Molecule
p176
(dp177
g3
VQnasl (beclomethasone dipropionate) nasal aerosol
p178
sg5
Vbeclomethasone dipropionate
p179
sg7
g174
sg9
VCCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC\u000a
p180
sba(i__main__
Molecule
p181
(dp182
g3
VARICEPT (donepezil hydrochloride)
p183
sg5
Vdonepezil hydrochloride
p184
sg7
VAlzheimer's Disease
p185
sg9
VCOC1=C(C=C2C(=C1)CC(C2=O)CC3CCN(CC3)CC4=CC=CC=C4)OC.Cl\u000a
p186
sba(i__main__
Molecule
p187
(dp188
g3
VExelon (rivastigmine tartrate)
p189
sg5
Vrivastigmine tartrate
p190
sg7
g185
sg9
VCCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C\u000a
p191
sba(i__main__
Molecule
p192
(dp193
g3
VExelon (rivastigmine tartrate)
p194
sg5
Vrivastigmine tartrate
p195
sg7
g185
sg9
VCCN(C)C(=O)OC1=CC=CC(=C1)C(C)N(C)C\u000a
p196
sba(i__main__
Molecule
p197
(dp198
g3
VFemstat 3 (butoconazole nitrate 2%)
p199
sg5
Vbutoconazole nitrate 2%
p200
sg7
g185
sg9
VC1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl.[N+](=O)(O)[O-]\u000a
p201
sba(i__main__
Molecule
p202
(dp203
g3
VNamenda (memantine HCl)
p204
sg5
Vmemantine HCl
p205
sg7
g185
sg9
VCC12CC3CC(C1)(CC(C3)(C2)N)C.Cl\u000a
p206
sba(i__main__
Molecule
p207
(dp208
g3
VReminyl (galantamine hydrobromide)
p209
sg5
Vgalantamine hydrobromide
p210
sg7
g185
sg9
VCN1CCC23C=CC(CC2OC4=C(C=CC(=C34)C1)OC)O\u000a
p211
sba(i__main__
Molecule
p212
(dp213
g3
VPrometrium
p214
sg5
VPrometriu
p215
sg7
VAmenorrhea
p216
sg9
V[Pm]\u000a
p217
sba(i__main__
Molecule
p218
(dp219
g3
VRadicava (edaravone)
p220
sg5
Vedaravone
p221
sg7
VAmyotrophic Lateral Sclerosis (ALS)
p222
sg9
VCC1=NN(C(=O)C1)C2=CC=CC=C2\u000a
p223
sba(i__main__
Molecule
p224
(dp225
g3
VRilutek (riluzole)
p226
sg5
Vriluzole
p227
sg7
g222
sg9
VC1=CC2=C(C=C1OC(F)(F)F)SC(=N2)N\u000a
p228
sba(i__main__
Molecule
p229
(dp230
g3
VRectiv (nitroglycerin) ointment 0.4%
p231
sg5
Vnitroglycerin
p232
sg7
VAnal Fissures
p233
sg9
VC(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]\u000a
p234
sba(i__main__
Molecule
p235
(dp236
g3
VElelyso (taliglucerase alfa)
p237
sg5
Vtaliglucerase alfa
p238
sg7
VAnemia
p239
sg9
VC1=CC(=CC(=C1)Cl)C(F)(F)F\u000a
p240
sba(i__main__
Molecule
p241
(dp242
g3
VFerriprox (deferiprone)
p243
sg5
Vdeferiprone
p244
sg7
g239
sg9
VCC1=C(C(=O)C=CN1C)O\u000a
p245
sba(i__main__
Molecule
p246
(dp247
g3
VZingo (lidocaine hydrochloride monohydrate)
p248
sg5
Vlidocaine hydrochloride monohydrate
p249
sg7
VAnesthesia (Local)
p250
sg9
VCCN(CC)CC(=O)NC1=C(C=CC=C1C)C.Cl\u000a
p251
sba(i__main__
Molecule
p252
(dp253
g3
VNitrostat (nitroglycerin) Tablets
p254
sg5
Vnitroglycerin
p255
sg7
VAngina
p256
sg9
VC(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]\u000a
p257
sba(i__main__
Molecule
p258
(dp259
g3
VPosicor
p260
sg5
VPosico
p261
sg7
g256
sg9
VCC(C)C1C2=C(CCC1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)COC)C=C(C=C2)F\u000a
p262
sba(i__main__
Molecule
p263
(dp264
g3
VRanexa (ranolazine)
p265
sg5
Vranolazine
p266
sg7
g256
sg9
VCC1=C(C(=CC=C1)C)NC(=O)CN2CCN(CC2)CC(COC3=CC=CC=C3OC)O\u000a
p267
sba(i__main__
Molecule
p268
(dp269
g3
VTiazac (diltiazem hydrochloride)
p270
sg5
Vdiltiazem hydrochloride
p271
sg7
g256
sg9
VCC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC.Cl\u000a
p272
sba(i__main__
Molecule
p273
(dp274
g3
VToprol-XL (metoprolol succinate)
p275
sg5
Vmetoprolol succinate
p276
sg7
g256
sg9
VCC(C)NCC(COC1=CC=C(C=C1)CCOC)O\u000a
p277
sba(i__main__
Molecule
p278
(dp279
g3
VRayos (prednisone) delayed-release tablets
p280
sg5
Vprednisone
p281
sg7
VAnkylosing Spondylitis
p282
sg9
VCC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C\u000a
p283
sba(i__main__
Molecule
p284
(dp285
g3
VLodine XL (etodolac)
p286
sg5
Vetodolac
p287
sg7
VArthritis and Arthritic Pain
p288
sg9
VCCC1=CC=CC2=C1NC3=C2CCOC3(CC)CC(=O)O\u000a
p289
sba(i__main__
Molecule
p290
(dp291
g3
VOtezla (apremilast)
p292
sg5
Vapremilast
p293
sg7
g288
sg9
VCCOC1=C(C=CC(=C1)C(CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC\u000a
p294
sba(i__main__
Molecule
p295
(dp296
g3
VRayos (prednisone) delayed-release tablets
p297
sg5
Vprednisone
p298
sg7
g288
sg9
VCC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C\u000a
p299
sba(i__main__
Molecule
p300
(dp301
g3
VTolmetin Sodium
p302
sg5
VTolmetin Sodiu
p303
sg7
g288
sg9
VCC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-].[Na+]\u000a
p304
sba(i__main__
Molecule
p305
(dp306
g3
VXeljanz (tofacitinib)
p307
sg5
Vtofacitinib
p308
sg7
g288
sg9
VCC1CCN(CC1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N\u000a
p309
sba(i__main__
Molecule
p310
(dp311
g3
VCresemba (isavuconazonium sulfate)
p312
sg5
Visavuconazonium sulfate
p313
sg7
VAspergillosis
p314
sg9
VCC(C1=NC(=CS1)C2=CC=C(C=C2)C#N)C(CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)COC(=O)CNC)(C5=C(C=CC(=C5)F)F)O\u000a
p315
sba(i__main__
Molecule
p316
(dp317
g3
VAdvair (fluticasone propionate and salmeterol)
p318
sg5
Vfluticasone propionate and salmeterol
p319
sg7
VAsthma
p320
sg9
VC1=CC=C(C=C1)CCCCOCCCCCCNCC(C2=CC(=C(C=C2)O)CO)O\u000a
p321
sba(i__main__
Molecule
p322
(dp323
g3
VAlvesco (ciclesonide)
p324
sg5
Vciclesonide
p325
sg7
g320
sg9
VCC(C)C(=O)OCC(=O)C12C(CC3C1(CC(C4C3CCC5=CC(=O)C=CC45C)O)C)OC(O2)C6CCCCC6\u000a
p326
sba(i__main__
Molecule
p327
(dp328
g3
VAzmacort (triamcinolone acetonide) Inhalation Aerosol
p329
sg5
Vtriamcinolone acetonide
p330
sg7
g320
sg9
VCC1(OC2CC3C4CCC5=CC(=O)C=CC5(C4(C(CC3(C2(O1)C(=O)CO)C)O)F)C)C\u000a
p331
sba(i__main__
Molecule
p332
(dp333
g3
VDulera (mometasone furoate + formoterol fumarate dihydrate)
p334
sg5
Vmometasone furoate + formoterol fumarate dihydrate
p335
sg7
g320
sg9
VCC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CCl)OC(=O)C5=CC=CO5)C)O)Cl)C.CC(CC1=CC=C(C=C1)OC)NCC(C2=CC(=C(C=C2)O)NC=O)O.C(=CC(=O)O)C(=O)O.O.O\u000a
p336
sba(i__main__
Molecule
p337
(dp338
g3
VQvar (beclomethasone dipropionate)
p339
sg5
Vbeclomethasone dipropionate
p340
sg7
g320
sg9
VCCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC\u000a
p341
sba(i__main__
Molecule
p342
(dp343
g3
VRayos (prednisone) delayed-release tablets
p344
sg5
Vprednisone
p345
sg7
g320
sg9
VCC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C\u000a
p346
sba(i__main__
Molecule
p347
(dp348
g3
VSerevent
p349
sg5
VSereven
p350
sg7
g320
sg9