title
stringlengths
4
320
canonical_smiles
stringlengths
1
253
Todralazine
CCOC(=O)NNC1=NN=CC2=CC=CC=C21
Tofisopam
CCC1C(=NN=C(C2=CC(=C(C=C12)OC)OC)C3=CC(=C(C=C3)OC)OC)C
Tolazamide
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN2CCCCCC2
Tolazoline
C1CN=C(N1)CC2=CC=CC=C2
Tolbutamide
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C
Tolciclate
CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=C(C=C2)C4CCC3C4
Tolmetin(1-)
CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-]
Tolmetin
CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)O
Tolnaftate
CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2
Tolperisone
CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2
10-[(Dimethylamino)methyl]-4-ethyl-4,9-dihydroxy-1H-pyrano[3',4':6,7]indolizino[1,2-b]quinoline-3,14(4H,12H)-dione
CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O
Tosufloxacin
C1CN(CC1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F
N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine
C1=CC=NC(=C1)CN(CCN(CC2=CC=CC=N2)CC3=CC=CC=N3)CC4=CC=CC=N4
Tracazolate
CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC
Ultram
CN(C)CC1CCCCC1(C2=CC(=CC=C2)OC)O
Tramazoline
C1CCC2=C(C1)C=CC=C2NC3=NCCN3
Tranexamic acid
C1CC(CCC1CN)C(=O)O
Parnate
C1C(C1N)C2=CC=CC=C2
Trapidil
CCN(CC)C1=CC(=NC2=NC=NN12)C
Trazodone
C1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl
Tremorine
C1CCN(C1)CC#CCN2CCCC2
Trepibutone
CCOC1=CC(=C(C=C1C(=O)CCC(=O)O)OCC)OCC
Trequinsin
CC1=CC(=C(C(=C1)C)N=C2C=C3C4=CC(=C(C=C4CCN3C(=O)N2C)OC)OC)C
3,7-Dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoic acid
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
Triacetin
CC(=O)OCC(COC(=O)C)OC(=O)C
Triallate
CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl
Triamterene
C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N
Triazolam
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl
Bromoform
C(Br)(Br)Br
Trichlormethiazide
C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl
Triclofos
C(C(Cl)(Cl)Cl)OP(=O)(O)O
Triclosan
C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl
Trientine
C(CNCCNCCN)N
Trifluoperazine
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F
Trifluperidol
C1CN(CCC1(C2=CC(=CC=C2)C(F)(F)F)O)CCCC(=O)C3=CC=C(C=C3)F
Triflupromazine
CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F
Trifluralin
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
Trigonelline
C[N+]1=CC=CC(=C1)C(=O)[O-]
N-Methylnicotinic acid
C[N+]1=CC=CC(=C1)C(=O)O
Trihexyphenidyl
C1CCC(CC1)C(CCN2CCCCC2)(C3=CC=CC=C3)O
Trimebutine
CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N(C)C
Trimeprazine
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C
Trimethadione
CC1(C(=O)N(C(=O)O1)C)C
Trimethobenzamide
CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC
Trimethoprim
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N
Trimetrexate
CC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC(=C(C(=C3)OC)OC)OC
Trimipramine
CC(CN1C2=CC=CC=C2CCC3=CC=CC=C31)CN(C)C
Trioxsalen
CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C
Tripelennamine
CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2
Triton X-100
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCO
Troglitazone
CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C
Tropicamide
CCN(CC1=CC=NC=C1)C(=O)C(CO)C2=CC=CC=C2
8-methyl-8-azabicyclo[3.2.1]oct-3-yl 1H-indole-3-carboxylate
CN1C2CCC1CC(C2)OC(=O)C3=CNC4=CC=CC=C43
Troxipide
COC1=CC(=CC(=C1OC)OC)C(=O)NC2CCCNC2
Imino-tryptophan
C1=CC=C2C(=C1)C(=CN2)CC(=N)C(=O)O
Tuaminoheptane
CCCCCC(C)N
Tubulozole
CCOC(=O)NC1=CC=C(C=C1)SCC2COC(O2)(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl
Tulobuterol
CC(C)(C)NCC(C1=CC=CC=C1Cl)O
Tyramine
C1=CC(=CC=C1CCN)O
Tyropanic acid
CCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)O)I)I
2-[(4-Hydroxyphenyl)methyl]propanedinitrile
C1=CC(=CC=C1CC(C#N)C#N)O
Malonoben
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=C(C#N)C#N
Talactoferrin Alfa
CN(C1CCCCC1N2CCCC2)C(=O)CC3=CC(=C(C=C3)Cl)Cl
Delavirdine
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C
1H-Inden-2-amine, 2,3-dihydro-5,6-dimethoxy-N,N-dipropyl-
CCCN(CCC)C1CC2=CC(=C(C=C2C1)OC)OC
Ufenamate
CCCCOC(=O)C1=CC=CC=C1NC2=CC=CC(=C2)C(F)(F)F
Undecylenic Acid
C=CCCCCCCCCC(=O)O
Urapidil
CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=CC=CC=C3OC
Urethane
CCOC(=O)N
Usnic acid
CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O
Valethamate
CCC(C)C(C1=CC=CC=C1)C(=O)OCC[N+](C)(CC)CC
Valinomicin
CC1C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)OC(C(=O)NC(C(=O)O1)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C)C)C(C)C)C(C)C)C(C)C
N-pentanoyl-N-{[2'-(1H-tetrazol-5-yl)biphenyl-4-yl]methyl}-L-valine
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C(C(C)C)C(=O)O
Venlafaxine
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O
2-(4-Phenylpiperidin-1-yl)cyclohexan-1-ol
C1CCC(C(C1)N2CCC(CC2)C3=CC=CC=C3)O
Vesnarinone
COC1=C(C=C(C=C1)C(=O)N2CCN(CC2)C3=CC4=C(C=C3)NC(=O)CC4)OC
Vigabatrin
C=CC(CCC(=O)O)N
Viloxazine
CCOC1=CC=CC=C1OCC2CNCCO2
Dimethyl 12-ethyl-4-(17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl)-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10,11-dicarboxylate
CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)C(=O)OC)CC)OC)C(=O)OC)O
Vinca
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(C2)(C(=O)OC)O
Navelbine
CCC1=CC2CC(C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)C78CCN9C7C(C=CC9)(C(C(C8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
Ethyl eburnamenine-14-carboxylate
CCC12CCCN3C1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC
Cyclohexanecarboxamide, n-[2-[4-(2-methoxyphenyl)-1-piperazinyl]ethyl]-n-2-pyridinyl-
COC1=CC=CC=C1N2CCN(CC2)CCN(C3=CC=CC=N3)C(=O)C4CCCCC4
(2-(2',6'-Dimethoxy)phenoxyethylamino)methylbenzo-1,4-dioxane
COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2
[18-(Methoxymethyl)-1,5-dimethyl-6,11,16-trioxo-13,17-dioxapentacyclo[10.6.1.02,10.05,9.015,19]nonadeca-2(10),12(19),14-trien-3-yl] acetate
CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C5=COC(=C54)C3=O)COC)C)C
Pirinixic acid
CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C
Xanthurenic acid
C1=CC2=C(C(=C1)O)NC(=CC2=O)C(=O)O
Xylazine
CC1=C(C(=CC=C1)C)NC2=NCCCS2
Xylometazoline
CC1=CC(=CC(=C1CC2=NCCN2)C)C(C)(C)C
4-(1-aminoethyl)-N-pyridin-4-yl-1-cyclohexanecarboxamide
CC(C1CCC(CC1)C(=O)NC2=CC=NC=C2)N
Lificiguat
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)C4=CC=C(O4)CO
4-(aminomethyl)-N-[1-(octylamino)-1-oxo-3-[4-(pyridin-4-ylmethoxy)phenyl]propan-2-yl]-1-cyclohexanecarboxamide
CCCCCCCCNC(=O)C(CC1=CC=C(C=C1)OCC2=CC=NC=C2)NC(=O)C3CCC(CC3)CN
2-(3,4-Dimethoxyphenyl)-n-[2-(3,4-dimethoxyphenyl)ethyl]-n-methylethanamine
CN(CCC1=CC(=C(C=C1)OC)OC)CCC2=CC(=C(C=C2)OC)OC
Zafirlukast
CC1=CC=CC=C1S(=O)(=O)NC(=O)C2=CC(=C(C=C2)CC3=CN(C4=C3C=C(C=C4)NC(=O)OC5CCCC5)C)OC
4-Amino-1-[5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
C1CC(OC1CO)N2C=CC(=NC2=O)N
Zaleplon
CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C
Zaltoprofen
CC(C1=CC2=C(C=C1)SC3=CC=CC=C3C(=O)C2)C(=O)O
Zardaverine
COC1=C(C=CC(=C1)C2=NNC(=O)C=C2)OC(F)F
3-(dimethylamino)-N-(3-(4-hydroxybenzamido)-4-methylphenyl)benzamide
CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)N(C)C)NC(=O)C3=CC=C(C=C3)O
2-Oxazolidinone, 4-[[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]methyl]-
CN(C)CCC1=CNC2=C1C=C(C=C2)CC3COC(=O)N3