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  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    37401
    TLD
    ZINC000000391963    		 1 C7 H8 S2 InChI=1S/C7H8S2/c1-5-2-3-
    6(8)7(9)4-5/h2-4,8-9H,1H3;
    NIAAGQAEVGMHPM-UHFFFAOYSA-N    		 Cc1ccc(c(c1)S)S; Cc1ccc(S)c(S)c1; Sc1ccc
    (cc1S)C    		 4-methylbenzene-1,2-dithiol;
    Toluene-3,4-dithiol
    37402
    TLE
    CHEMBL4546066
    ZINC000095921192    		 2 C12 H16 O2 S InChI=1S/C12H16O2S/c1-5-8
    (3)7-12(4)10(13)9(6-2)11(
    14)15-12/h5,7,13H,1,6H2,2
    -4H3/b8-7+/t12-/m1/s1;
    JXKINNHBIPAUJR-ABZNLYFFSA-N    		 CCC1=C(C(SC1=O)(C)C=C(C)C=C)O; O=C1SC(/C
    =C(/C=C)C)(C(O)=C1CC)C; CCC1=C(O)[C](C)(
    SC1=O)C=C(C)C=C; CCC1=C([C@@](SC1=O)(C)/
    C=C(\C)/C=C)O; CCC1=C(O)[C@](C)(SC1=O)/C
    =C(C)/C=C    		 (5R)-3-ethyl-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
    37403
    TLF
    CHEMBL121626
    DB09216
    ZINC000000002188    		 6 C14 H12 Cl N O2 InChI=1S/C14H12ClNO2/c1-9
    -11(15)6-4-8-12(9)16-13-7
    -3-2-5-10(13)14(17)18/h2-
    8,16H,1H3,(H,17,18);
    YEZNLOUZAIOMLT-UHFFFAOYSA-N    		 Cc1c(cccc1Cl)Nc2ccccc2C(=O)O; Cc1c(Cl)cc
    cc1Nc2ccccc2C(O)=O; Clc2cccc(Nc1ccccc1C(
    =O)O)c2C    		 2-[(3-chloro-2-methylphenyl)amino]benzoic acid;
    Tolfenamic acid
    37404
    TLG
    ZINC000103558176    		 4 C12 H14 O3 S InChI=1S/C12H14O3S/c1-5-7
    (2)6-12(4)10(14)9(8(3)13)
    11(15)16-12/h5-6,14H,1H2,
    2-4H3/b7-6-/t12-/m1/s1;
    UBMUOEDBRIIXFH-ZHRWSRJISA-N    		 C/C(=C/[C@@]1(C(=C(C(=O)S1)C(=O)C)O)C)/C
    =C; CC(=O)C1=C(O)[C@](C)(SC1=O)/C=C(/C)C
    =C; CC(=CC1(C(=C(C(=O)S1)C(=O)C)O)C)C=C;
    CC(=O)C1=C(O)[C](C)(SC1=O)C=C(C)C=C; O=
    C1SC(\C=C(/C=C)C)(C(O)=C1C(=O)C)C    		 (5R)-3-acetyl-4-hydroxy-5-methyl-5-[(1Z)-2-methylbuta-1,3-dien-1-yl]thiophen-2(5H)-one
    37405
    TLH
    CHEMBL4454335
    ZINC000095920523    		 2 C12 H11 F3 O3 S InChI=1S/C12H11F3O3S/c1-4
    -6(2)5-11(3)8(16)7(10(18)
    19-11)9(17)12(13,14)15/h4
    -5,16H,1H2,2-3H3/b6-5+/t1
    1-/m1/s1;
    GYCDWYUIZVRBIM-MVIFTORASA-N    		 CC(=CC1(C(=C(C(=O)S1)C(=O)C(F)(F)F)O)C)C
    =C; C/C(=C\[C@@]1(C(=C(C(=O)S1)C(=O)C(F)
    (F)F)O)C)/C=C; C\C(C=C)=C/[C@@]1(C)SC(=O
    )C(=C1O)C(=O)C(F)(F)F; FC(F)(F)C(=O)C=1C
    (=O)SC(/C=C(/C=C)C)(C=1O)C; CC(C=C)=C[C]
    1(C)SC(=O)C(=C1O)C(=O)C(F)(F)F    		 (5R)-5-methyl-5-[(1E)-2-methylbuta-1,3-dienyl]-4-oxidanyl-3-[2,2,2-tris(fluoranyl)ethanoyl]thiophen-2-one
    37406
    TLI
    CHEMBL463763
    DB12025
    ZINC000008234271    		 8 C20 H24 O6 InChI=1S/C20H24O6/c1-8(2)
    18-13(25-18)14-20(26-14)1
    7(3)5-4-9-10(7-23-15(9)21
    )11(17)6-12-19(20,24-12)1
    6(18)22/h8,11-14,16,22H,4
    -7H2,1-3H3/t11-,12-,13-,1
    4-,16+,17-,18-,19+,20+/m0
    /s1;
    DFBIRQPKNDILPW-CIVMWXNOSA-N    		 CC(C)[C@]12O[C@H]1[C@@H]3O[C@@]34[C@@]5(
    C)CCC6=C(COC6=O)[C@@H]5C[C@@H]7O[C@]47[C
    @@H]2O; CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@
    ]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4([
    C@@H]2O)O7)COC6=O)C; CC(C)C12C(O1)C3C4(O
    3)C5(CCC6=C(C5CC7C4(C2O)O7)COC6=O)C; CC(
    C)[C]12O[CH]1[CH]3O[C]34[C]5(C)CCC6=C(CO
    C6=O)[CH]5C[CH]7O[C]47[CH]2O; CC(C)C12OC
    1C1OC11C3(OC3CC3C=4COC(=O)C=4CCC31C)C2O    		 triptolide;
    (3bS,4aS,5aS,6R,6aR,7aS,7bS,8aS,8bS)-6-hydroxy-8b-methyl-6a-(propan-2-yl)-3b,4,4a,6,6a,7a,7b,8b,9,10-decahydrotrisoxireno[6,7:8a,9:4b,5]phenanthro[1,2-c]furan-1(3H)-one
    37407
    TLJ
    CHEMBL4437030
    ZINC000095921208    		 2 C13 H18 O2 S InChI=1S/C13H18O2S/c1-5-7
    -10-11(14)13(4,16-12(10)1
    5)8-9(3)6-2/h6,8,14H,2,5,
    7H2,1,3-4H3/b9-8+/t13-/m1
    /s1;
    FWXFBNQENPGUSS-MMQHEFTJSA-N    		 CCCC1=C(O)[C](C)(SC1=O)C=C(C)C=C; CCCC1=
    C([C@@](SC1=O)(C)/C=C(\C)/C=C)O; CCCC1=C
    (O)[C@](C)(SC1=O)/C=C(C)/C=C; O=C1SC(/C=
    C(/C=C)C)(C(O)=C1CCC)C; CCCC1=C(C(SC1=O)
    (C)C=C(C)C=C)O    		 (5R)-4-hydroxy-5-methyl-5-[(1E)-2-methylbuta-1,3-dien-1-yl]-3-propylthiophen-2(5H)-one
    37408
    TLK    		 1 C17 H14 N2 O2 InChI=1S/C17H14N2O2/c1-21
    -16-11-13(12-20)7-8-15(16
    )19-10-9-18-17(19)14-5-3-
    2-4-6-14/h2-12H,1H3;
    VPVOFFUNHDIJQI-UHFFFAOYSA-N    		 COc1cc(ccc1n2ccnc2c3ccccc3)C=O; COc1cc(C
    =O)ccc1n2ccnc2c3ccccc3    		 3-methoxy-4-(2-phenylimidazol-1-yl)benzaldehyde
    37409
    TLL
    ZINC000098209452    		 5 C25 H32 N8 O9 InChI=1S/C25H32N8O9/c1-33
    -14(11-28-20-19(33)22(38)
    32-25(26)31-20)10-27-13-4
    -2-12(3-5-13)21(37)30-16(
    24(41)42)6-8-17(34)29-15(
    23(39)40)7-9-18(35)36/h2-
    5,14-16,27H,6-11H2,1H3,(H
    ,29,34)(H,30,37)(H,35,36)
    (H,39,40)(H,41,42)(H4,26,
    28,31,32,38)/t14-,15-,16-
    /m0/s1;
    VNEFZDDORGCJSD-JYJNAYRXSA-N    		 CN1[C@H](CNC2=C1C(=O)N=C(N2)N)CNc3ccc(cc
    3)C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C
    (=O)O)C(=O)O; CN1C(CNC2=C1C(=O)N=C(N2)N)
    CNc3ccc(cc3)C(=O)NC(CCC(=O)NC(CCC(=O)O)C
    (=O)O)C(=O)O; CN1[C@@H](CNc2ccc(cc2)C(=O
    )N[C@@H](CCC(=O)N[C@@H](CCC(O)=O)C(O)=O)
    C(O)=O)CNC3=C1C(=O)N=C(N)N3; O=C(O)C(NC(
    =O)CCC(C(=O)O)NC(=O)c1ccc(cc1)NCC2N(C=3C
    (=O)N=C(NC=3NC2)N)C)CCC(=O)O; CN1[CH](CN
    c2ccc(cc2)C(=O)N[CH](CCC(=O)N[CH](CCC(O)
    =O)C(O)=O)C(O)=O)CNC3=C1C(=O)N=C(N)N3    		 N-[4-({[(6S)-2-amino-5-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-gamma-glutamyl-L-glutamic acid
    37410
    TLM
    CHEMBL399043
    DB04302
    ZINC000004099011    		 19 C11 H14 O2 S InChI=1S/C11H14O2S/c1-5-7
    (2)6-11(4)9(12)8(3)10(13)
    14-11/h5-6,12H,1H2,2-4H3/
    b7-6+/t11-/m1/s1;
    SYQNUQSGEWNWKV-XUIVZRPNSA-N    		 CC(\C=C)=C/[C@@]1(C)SC(=O)C(=C1O)C; CC1=
    C([C@@](SC1=O)(C)\C=C(/C)\C=C)O; CC1=C(C
    (SC1=O)(C)C=C(C)C=C)O; O=C1SC(/C=C(/C=C)
    C)(C(O)=C1C)C; CC(C=C)=C[C]1(C)SC(=O)C(=
    C1O)C    		 THIOLACTOMYCIN;
    4-HYDROXY-3,5-DIMETHYL-5-(2-METHYL-BUTA-1,3-DIENYL)-5H-THIOPHEN-2-ONE
    37411
    TLN
    ZINC000034931654    		 0 C11 H15 N2 O9 P InChI=1S/C11H15N2O9P/c1-5
    -2-13(10(16)12-8(5)15)9-6
    -7(14)11(22-9,3-20-6)4-21
    -23(17,18)19/h2,6-7,9,14H
    ,3-4H2,1H3,(H,12,15,16)(H
    2,17,18,19)/t6-,7+,9-,11-
    /m1/s1;
    BXKGBLDLIZEIJX-YRCORFKGSA-N    		 CC1=CN(C(=O)NC1=O)C2C3C(C(O2)(CO3)COP(=O
    )(O)O)O; CC1=CN([CH]2O[C]3(CO[CH]2[CH]3O
    )CO[P](O)(O)=O)C(=O)NC1=O; O=C1C(=CN(C(=
    O)N1)C3OC2(C(O)C3OC2)COP(=O)(O)O)C; CC1=
    CN(C(=O)NC1=O)[C@H]2[C@H]3[C@@H]([C@@](O
    2)(CO3)COP(=O)(O)O)O; CC1=CN([C@@H]2O[C@
    ]3(CO[C@@H]2[C@@H]3O)CO[P](O)(O)=O)C(=O)
    NC1=O    		 [(1R,3R,4R,7S)-7-HYDROXY-3-(THYMIN-1-YL)-2,5-DIOXABICYCLO[2.2.1]HEPT-1-YL]METHYL DIHYDROGEN PHOSPHATE
    37412
    TLO
    ZINC000058633056    		 17 C16 H20 N2 O11 P2 InChI=1S/C16H20N2O11P2/c1
    -10-8-18(16(21)17-15(10)2
    0)14-7-12(19)13(27-14)9-2
    6-30(22,23)29-31(24,25)28
    -11-5-3-2-4-6-11/h2-6,8,1
    2-14,19H,7,9H2,1H3,(H,22,
    23)(H,24,25)(H,17,20,21)/
    t12-,13+,14+/m0/s1;
    BANJVYKYIQPYKP-BFHYXJOUSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(=O)O[P
    ](O)(=O)Oc3ccccc3)O2)C(=O)NC1=O; CC1=CN(
    C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO[P@]
    (=O)(O)O[P@@](=O)(O)Oc3ccccc3)O; CC1=CN(
    C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O)
    Oc3ccccc3)O; CC1=CN([C@H]2C[C@H](O)[C@@H
    ](CO[P](O)(=O)O[P](O)(=O)Oc3ccccc3)O2)C(
    =O)NC1=O; O=P(Oc1ccccc1)(O)OP(=O)(O)OCC3
    OC(N2C(=O)NC(=O)C(=C2)C)CC3O    		 5'-O-[(S)-hydroxy{[(S)-hydroxy(phenoxy)phosphoryl]oxy}phosphoryl]thymidine;
    thymidine diphosphate phenol
    37413
    TLP
    DB03576    		 3 C12 H19 N2 O8 P InChI=1S/C12H19N2O8P/c1-6
    -11(16)9(4-14-10(7(2)15)1
    2(17)18)8(3-13-6)5-22-23(
    19,20)21/h3,7,10,14-16H,4
    -5H2,1-2H3,(H,17,18)(H2,1
    9,20,21);
    IZWQBQLGLAKRMN-UHFFFAOYSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC(C(C)O)C(=O)
    O)O; O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O
    )C(O)C; CC(O)C(NCc1c(O)c(C)ncc1CO[P](O)(
    O)=O)C(O)=O    		 3-HYDROXY-2-[(3-HYDROXY-2-METHYL-5-PHOSPHONOOXYMETHYL-PYRIDIN-4-YLMETHYL)-AMINO]-BUTYRIC ACID;
    N-PYRIDOXYL-THREONINE-5-MONOPHOSPHATE
    37414
    TLQ    		 1 C20 H14 N2 O InChI=1S/C20H14N2O/c23-14
    -16-10-11-19(18-9-5-4-8-1
    7(16)18)22-13-12-21-20(22
    )15-6-2-1-3-7-15/h1-14H;
    JHRQNTBVKVZKLW-UHFFFAOYSA-N    		 O=Cc1ccc(n2ccnc2c3ccccc3)c4ccccc14; c1cc
    c(cc1)c2nccn2c3ccc(c4c3cccc4)C=O    		 4-(2-phenylimidazol-1-yl)naphthalene-1-carbaldehyde
    37415
    TLR    		 1 C21 H19 F3 N4 O4 InChI=1S/C21H19F3N4O4/c1-
    32-16-10-12(6-8-25-16)7-9
    -26-19(30)17-18(29)20(31)
    28-15(27-17)11-13-4-2-3-5
    -14(13)21(22,23)24/h2-6,8
    ,10,29H,7,9,11H2,1H3,(H,2
    6,30)(H,27,28,31);
    HQLCGOWZNYRHNI-UHFFFAOYSA-N    		 OC1=C(N=C(Cc2ccccc2C(F)(F)F)NC1=O)C(=O)N
    CCc1ccnc(OC)c1; COc1cc(CCNC(=O)C2=C(O)C(
    =O)NC(=N2)Cc3ccccc3C(F)(F)F)ccn1; COc1cc
    (ccn1)CCNC(=O)C2=C(C(=O)NC(=N2)Cc3ccccc3
    C(F)(F)F)O    		 5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-{[2-(trifluoromethyl)phenyl]methyl}-1,6-dihydropyrimidine-4-carboxamide
    37416
    TLS
    CHEMBL1017
    DB00966
    ZINC000001530886    		 1 C33 H30 N4 O2 InChI=1S/C33H30N4O2/c1-4-
    9-30-35-31-21(2)18-24(32-
    34-27-12-7-8-13-28(27)36(
    32)3)19-29(31)37(30)20-22
    -14-16-23(17-15-22)25-10-
    5-6-11-26(25)33(38)39/h5-
    8,10-19H,4,9,20H2,1-3H3,(
    H,38,39);
    RMMXLENWKUUMAY-UHFFFAOYSA-N    		 CCCc1nc2c(cc(cc2n1Cc3ccc(cc3)c4ccccc4C(=
    O)O)c5nc6ccccc6n5C)C; O=C(O)c1ccccc1c2cc
    c(cc2)Cn3c4cc(cc(c4nc3CCC)C)c6nc5ccccc5n
    6C; CCCc1nc2c(C)cc(cc2n1Cc3ccc(cc3)c4ccc
    cc4C(O)=O)c5nc6ccccc6n5C    		 4'-[(1,7'-dimethyl-2'-propyl-1H,3'H-2,5'-bibenzimidazol-3'-yl)methyl]biphenyl-2-carboxylic acid;
    Telmisartan
    37417
    TLT
    CHEMBL1020
    DB00500
    ZINC000000002191    		 1 C15 H15 N O3 InChI=1S/C15H15NO3/c1-10-
    3-5-11(6-4-10)15(19)13-8-
    7-12(16(13)2)9-14(17)18/h
    3-8H,9H2,1-2H3,(H,17,18);
    UPSPUYADGBWSHF-UHFFFAOYSA-N    		 Cc1ccc(cc1)C(=O)c2ccc(n2C)CC(=O)O; O=C(O
    )Cc2ccc(C(=O)c1ccc(cc1)C)n2C; Cn1c(CC(O)
    =O)ccc1C(=O)c2ccc(C)cc2    		 Tolmetin
    37418
    TLV    		 0 C15 H11 Cl4 N O4 InChI=1S/C15H11Cl4NO4/c16
    -8-4-7(5-9(17)13(8)21)24-
    14-10(18)1-6(2-11(14)19)3
    -12(20)15(22)23/h1-2,4-5,
    12,21H,3,20H2,(H,22,23)/t
    12-/m0/s1;
    VBDWMIRCJMLUKR-LBPRGKRZSA-N    		 c1c(cc(c(c1Cl)Oc2cc(c(c(c2)Cl)O)Cl)Cl)C[
    C@@H](C(=O)O)N; N[C@@H](Cc1cc(Cl)c(Oc2cc
    (Cl)c(O)c(Cl)c2)c(Cl)c1)C(O)=O; c1c(cc(c
    (c1Cl)Oc2cc(c(c(c2)Cl)O)Cl)Cl)CC(C(=O)O)
    N; N[CH](Cc1cc(Cl)c(Oc2cc(Cl)c(O)c(Cl)c2
    )c(Cl)c1)C(O)=O    		 (2~{S})-2-azanyl-3-[4-[3,5-bis(chloranyl)-4-oxidanyl-phenoxy]-3,5-bis(chloranyl)phenyl]propanoic acid
    37419
    TLW    		 0 C8 H14 O7 InChI=1S/C8H14O7/c9-2-4(1
    1)7-6(12)3(10)1-5(15-7)8(
    13)14/h3-7,9-12H,1-2H2,(H
    ,13,14)/t3-,4-,5-,6-,7-/m
    1/s1;
    ANWKOKWAJKGXFO-NYMZXIIRSA-N    		 OC[CH](O)[CH]1O[CH](C[CH](O)[CH]1O)C(O)=
    O; OC[C@@H](O)[C@H]1O[C@H](C[C@@H](O)[C@
    H]1O)C(O)=O; C1C(C(C(OC1C(=O)O)C(CO)O)O)
    O; C1[C@H]([C@H]([C@H](O[C@H]1C(=O)O)[C@
    @H](CO)O)O)O    		 (2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-4,5-bis(oxidanyl)oxane-2-carboxylic acid
    37420
    TLX
    DB08629
    ZINC000033821533    		 0 C13 H27 N3 InChI=1S/C13H27N3/c1-11(2
    )9-12(14)10-16-8-4-7-15-6
    -3-5-13(15)16/h11-13H,3-1
    0,14H2,1-2H3/t12-,13+/m0/
    s1;
    SOQLOPQBSFMPNJ-QWHCGFSZSA-N    		 CC(C)C[C@H](N)CN1CCCN2CCC[C@@H]12; CC(C)
    CC(CN1CCCN2C1CCC2)N; CC(C)C[C@@H](C[N@@]
    1CCC[N@]2[C@H]1CCC2)N; CC(C)C[CH](N)CN1C
    CCN2CCC[CH]12; N21CCCC1N(CCC2)CC(N)CC(C)
    C    		 N1-(2-AMINO-4-METHYLPENTYL)OCTAHYDRO-PYRROLO[1,2-A] PYRIMIDINE
    37421
    TLY
    ZINC000098209453    		 0 C8 H16 N2 O2 S InChI=1S/C8H16N2O2S/c1-6(
    13)10-5-3-2-4-7(9)8(11)12
    /h7H,2-5,9H2,1H3,(H,10,13
    )(H,11,12)/t7-/m0/s1;
    SLVMGVMSUOULGW-ZETCQYMHSA-N    		 CC(=S)NCCCCC(C(=O)O)N; O=C(O)C(N)CCCCNC(
    =S)C; CC(=S)NCCCC[C@@H](C(=O)O)N; CC(=S)
    NCCCC[CH](N)C(O)=O; CC(=S)NCCCC[C@H](N)C
    (O)=O    		 (2S)-2-azanyl-6-(ethanethioylamino)hexanoic acid;
    6-N-thiolacetyl-L-lysine
    37422
    TLZ
    ZINC000018010484    		 6 C6 H14 O6 InChI=1S/C6H14O6/c7-1-3(9
    )5(11)6(12)4(10)2-8/h3-12
    H,1-2H2/t3-,4-,5-,6+/m1/s
    1;
    FBPFZTCFMRRESA-KAZBKCHUSA-N    		 OC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO;
    C([C@H]([C@H]([C@H]([C@@H](CO)O)O)O)O)O
    ; OC[CH](O)[CH](O)[CH](O)[CH](O)CO; OC(C
    (O)CO)C(O)C(O)CO; C(C(C(C(C(CO)O)O)O)O)O    		 D-altritol;
    D-talitol
    37423
    TM0
    ZINC000021813802    		 1 C11 H13 N3 O InChI=1S/C11H13N3O/c1-8(1
    2)11-13-10(14-15-11)7-9-5
    -3-2-4-6-9/h2-6,8H,7,12H2
    ,1H3/t8-/m1/s1;
    TXLVGLOXMNZBCL-MRVPVSSYSA-N    		 CC(c1nc(no1)Cc2ccccc2)N; C[CH](N)c1onc(C
    c2ccccc2)n1; C[C@H](c1nc(no1)Cc2ccccc2)N
    ; C[C@@H](N)c1onc(Cc2ccccc2)n1; CC(N)c1n
    c(Cc2ccccc2)no1    		 (1R)-1-(3-benzyl-1,2,4-oxadiazol-5-yl)ethan-1-amine
    37424
    TM1    		 6 C16 H15 N8 O13 P InChI=1S/C16H15N8O13P/c17
    -13-10-14(19-4-18-13)21(5
    -20-10)15-12-11(7(35-15)3
    -34-38(31,32)33)36-16(37-
    12)8(23(27)28)1-6(22(25)2
    6)2-9(16)24(29)30/h1-2,4-
    7,11-12,15H,3H2,(H2,17,18
    ,19)(H2,31,32,33)/t6?,7-,
    11-,12-,15-,16-/m1/s1;
    OHPXFACYTRBVRA-DLHKNTDHSA-N    		 c1nc(c2c(n1)n(cn2)C3C4C(C(O3)COP(=O)(O)O
    )OC5(O4)C(=CC(C=C5[N+](=O)[O-])[N+](=O)[
    O-])[N+](=O)[O-])N; Nc1ncnc2n(cnc12)[CH]
    3O[CH](CO[P](O)(O)=O)[CH]4O[C]5(O[CH]34)
    C(=C[CH](C=C5[N+]([O-])=O)[N+]([O-])=O)[
    N+]([O-])=O; Nc1ncnc2n(cnc12)[C@@H]3O[C@
    H](CO[P](O)(O)=O)[C@H]4O[C@@]5(O[C@@H]34
    )C(=C[C@H](C=C5[N+]([O-])=O)[N+]([O-])=O
    )[N+]([O-])=O; [O-][N+](=O)C5=CC([N+]([O
    -])=O)C=C([N+]([O-])=O)C15OC4C(O1)C(OC4n
    2c3ncnc(N)c3nc2)COP(=O)(O)O; c1nc(c2c(n1
    )n(cn2)[C@H]3[C@H]4[C@@H]([C@H](O3)COP(=
    O)(O)O)OC5(O4)C(=CC(C=C5[N+](=O)[O-])[N+
    ](=O)[O-])[N+](=O)[O-])N    		 2',3'-O-[(1r)-2,4,6-trinitrocyclohexa-2,5-diene-1,1-diyl]adenosine 5'-(dihydrogen phosphate)
    37425
    TM2
    ZINC000058650437    		 0 C12 H20 N3 O12 P S InChI=1S/C12H20N3O12PS/c1
    6-8-7(5-26-28(20,21)22)27
    -11(9(8)17)15-4-6(10(18)1
    4-12(15)19)3-13-1-2-29(23
    ,24)25/h4,7-9,11,13,16-17
    H,1-3,5H2,(H,14,18,19)(H2
    ,20,21,22)(H,23,24,25)/t7
    -,8-,9-,11-/m1/s1;
    PZGIUONZFMAONE-TURQNECASA-N    		 C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)O)O)O)CNCCS(=O)(=O)O; O
    [CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)N2C
    =C(CNCC[S](O)(=O)=O)C(=O)NC2=O; O[C@H]1[
    C@@H](O)[C@@H](O[C@@H]1CO[P](O)(O)=O)N2C
    =C(CNCC[S](O)(=O)=O)C(=O)NC2=O; C1=C(C(=
    O)NC(=O)N1C2C(C(C(O2)COP(=O)(O)O)O)O)CNC
    CS(=O)(=O)O; O=S(=O)(O)CCNCC=1C(=O)NC(=O
    )N(C=1)C2OC(C(O)C2O)COP(=O)(O)O    		 5-{[(2-sulfoethyl)amino]methyl}uridine 5'-(dihydrogen phosphate)
    37426
    TM3
    CHEMBL408963
    ZINC000029134397    		 3 C32 H42 N6 O3 InChI=1S/C32H42N6O3/c1-23
    -6-9-26(5-3-16-39)28(19-2
    3)34-21-25-8-10-27-30(20-
    25)38(22-29-31(40)11-7-24
    (2)35-29)32(36-27)33-12-4
    -13-37-14-17-41-18-15-37/
    h6-11,19-20,34,39-40H,3-5
    ,12-18,21-22H2,1-2H3,(H,3
    3,36);
    DKORMNNYNRPTBJ-UHFFFAOYSA-N    		 Cc1ccc(CCCO)c(NCc2ccc3nc(NCCCN4CCOCC4)n(
    Cc5nc(C)ccc5O)c3c2)c1; Cc1ccc(c(c1)NCc2c
    cc3c(c2)n(c(n3)NCCCN4CCOCC4)Cc5c(ccc(n5)
    C)O)CCCO    		 2-[[6-[[[2-(3-hydroxypropyl)-5-methylphenyl]amino]methyl]-2-[[3-(4-morpholinyl)propyl]amino]-1H-benzimidazol-1-yl]methyl]-6-methyl-3-pyridinol;
    TMC353121
    37427
    TM4
    CHEMBL1650615
    ZINC000002573195    		 1 C6 H6 O2 S InChI=1S/C6H6O2S/c1-4-6(7
    )5(9)2-3-8-4/h2-3,7H,1H3;
    GKLSXUGPECNEMX-UHFFFAOYSA-N    		 CC1=C(O)C(=S)C=CO1; CC1=C(C(=S)C=CO1)O;
    S=C1C(O)=C(OC=C1)C    		 3-hydroxy-2-methyl-4H-pyran-4-thione
    37428
    TM5    		 0 C30 H52 O23 S3 InChI=1S/C30H52O23S3/c31-
    1-6-11(36)12(37)20(45)29(
    50-6)55-24-9(4-34)48-27(1
    8(43)15(24)40)53-23-8(3-3
    3)51-30(21(46)14(23)39)56
    -25-10(5-35)47-26(17(42)1
    6(25)41)52-22-7(2-32)49-2
    8(54)19(44)13(22)38/h6-46
    ,54H,1-5H2/t6-,7-,8-,9-,1
    0-,11-,12+,13-,14-,15-,16
    -,17-,18-,19-,20-,21-,22-
    ,23-,24-,25-,26-,27-,28-,
    29-,30-/m1/s1;
    HQMKYAZGNUQLJB-DCFYERRSSA-N    		 OC[CH]1O[CH](S[CH]2[CH](O)[CH](O)[CH](O[
    CH]2CO)O[CH]3[CH](O)[CH](O)[CH](O[CH]3CO
    )S[CH]4[CH](O)[CH](O)[CH](O[CH]4CO)O[CH]
    5[CH](O)[CH](O)[CH](S)O[CH]5CO)[CH](O)[C
    H](O)[CH]1O; C(C1C(C(C(C(O1)SC2C(OC(C(C2
    O)O)OC3C(OC(C(C3O)O)SC4C(OC(C(C4O)O)OC5C
    (OC(C(C5O)O)S)CO)CO)CO)CO)O)O)O)O; OC[C@
    H]1O[C@H](S[C@H]2[C@H](O)[C@@H](O)[C@H](
    O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](O)[C@H]
    (O[C@@H]3CO)S[C@H]4[C@H](O)[C@@H](O)[C@H
    ](O[C@@H]4CO)O[C@H]5[C@H](O)[C@@H](O)[C@
    @H](S)O[C@@H]5CO)[C@H](O)[C@@H](O)[C@@H]
    1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1
    )S[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)
    O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)S
    [C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[
    C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)S)C
    O)CO)CO)CO)O)O)O)O; S(C2C(OC(OC1C(O)C(O)
    C(S)OC1CO)C(O)C2O)CO)C5OC(C(OC4OC(CO)C(S
    C3OC(CO)C(O)C(O)C3O)C(O)C4O)C(O)C5O)CO    		 THIO-MALTOPENTAOSE
    37429
    TM6    		 0 C36 H62 O28 S3 InChI=1S/C36H62O28S3/c37-
    1-7-13(43)14(44)23(53)34(
    60-7)66-29-11(5-41)58-32(
    21(51)18(29)48)64-27-9(3-
    39)62-36(25(55)16(27)46)6
    7-30-12(6-42)59-33(22(52)
    19(30)49)63-26-8(2-38)61-
    35(24(54)15(26)45)65-28-1
    0(4-40)57-31(56)20(50)17(
    28)47/h7-56H,1-6H2/t7-,8-
    ,9-,10-,11-,12-,13-,14+,1
    5-,16-,17-,18-,19-,20-,21
    -,22-,23-,24-,25-,26-,27-
    ,28-,29-,30-,31+,32-,33-,
    34-,35-,36-/m1/s1;
    UMAYFXWVUSVOCQ-QXVNYKTNSA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)S[C
    @@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@
    @H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)S[C@@
    H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H
    ]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)S[C@@H]
    6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O)CO)CO)
    CO)CO)CO)O)O)O)O; OC[CH]1O[CH](S[CH]2[CH
    ](CO)O[CH](O[CH]3[CH](CO)O[CH](S[CH]4[CH
    ](CO)O[CH](O[CH]5[CH](CO)O[CH](S[CH]6[CH
    ](CO)O[CH](O)[CH](O)[CH]6O)[CH](O)[CH]5O
    )[CH](O)[CH]4O)[CH](O)[CH]3O)[CH](O)[CH]
    2O)[CH](O)[CH](O)[CH]1O; OC[C@H]1O[C@H](
    S[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](
    CO)O[C@H](S[C@@H]4[C@@H](CO)O[C@H](O[C@@
    H]5[C@@H](CO)O[C@H](S[C@@H]6[C@@H](CO)O[
    C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[
    C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[
    C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O; S(C3C(
    OC(OC2C(O)C(O)C(SC1C(O)C(O)C(O)OC1CO)OC2
    CO)C(O)C3O)CO)C6OC(C(OC5OC(CO)C(SC4OC(CO
    )C(O)C(O)C4O)C(O)C5O)C(O)C6O)CO; C(C1C(C
    (C(C(O1)SC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)
    SC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)SC6C(OC(
    C(C6O)O)O)CO)CO)CO)CO)CO)O)O)O)O    		 THIO-MALTOHEXAOSE
    37430
    TM7
    ZINC000098209454    		 1 C6 H6 O2 S InChI=1S/C6H6O2S/c1-4-2-6
    (9)5(7)3-8-4/h2-3,7H,1H3;
    FKPXXEKBFZKNPV-UHFFFAOYSA-N    		 CC1=CC(=S)C(=CO1)O; S=C1C=C(OC=C1O)C 5-hydroxy-2-methyl-4H-pyran-4-thione
    37431
    TM8    		 1 C33 H34 N2 O5 S InChI=1S/C33H34N2O5S/c36-
    32(31(24-27-15-7-2-8-16-2
    7)35-33(37)40-25-28-17-9-
    3-10-18-28)34-29(23-26-13
    -5-1-6-14-26)21-22-41(38,
    39)30-19-11-4-12-20-30/h1
    -20,29,31H,21-25H2,(H,34,
    36)(H,35,37)/t29-,31+/m1/
    s1;
    RLNXSKBHINXQAP-VEEOACQBSA-N    		 N(C(OCc1ccccc1)=O)C(Cc2ccccc2)C(=O)NC(CC
    S(c3ccccc3)(=O)=O)Cc4ccccc4; O=C(N[CH](C
    c1ccccc1)C(=O)N[CH](CC[S](=O)(=O)c2ccccc
    2)Cc3ccccc3)OCc4ccccc4; c1ccc(cc1)CC(CCS
    (=O)(=O)c2ccccc2)NC(=O)C(Cc3ccccc3)NC(=O
    )OCc4ccccc4; c1ccc(cc1)C[C@@H](CCS(=O)(=
    O)c2ccccc2)NC(=O)[C@H](Cc3ccccc3)NC(=O)O
    Cc4ccccc4; O=C(N[C@@H](Cc1ccccc1)C(=O)N[
    C@H](CC[S](=O)(=O)c2ccccc2)Cc3ccccc3)OCc
    4ccccc4    		 Nalpha-[(benzyloxy)carbonyl]-N-[(2S)-1-phenyl-4-(phenylsulfonyl)butan-2-yl]-L-phenylalaninamide
    37432
    TM9
    ZINC000098209455    		 0 C6 H13 N O6 InChI=1S/C6H13NO6/c7-1-2(
    8)3(9)4(5(10)11)13-6(1)12
    /h1-6,8-12H,7H2/t1-,2+,3-
    ,4-,6-/m1/s1;
    ZMSOBRHWUAXIKZ-PTPXTALPSA-N    		 [C@H]1([C@@H]([C@H]([C@@H](O[C@H]1O)C(O)
    O)O)O)N; N[CH]1[CH](O)O[CH](C(O)O)[CH](O
    )[CH]1O; N[C@H]1[C@H](O)O[C@@H](C(O)O)[C
    @H](O)[C@H]1O; OC1C(O)C(OC(O)C1N)C(O)O;
    C1(C(C(C(OC1O)C(O)O)O)O)N    		 (2R,3R,4S,5R,6R)-3-azanyl-6-[bis(oxidanyl)methyl]oxane-2,4,5-triol
    37433
    TMA
    CHEMBL46486
    DB03095
    ZINC000000967771    		 0 C4 H12 N InChI=1S/C4H12N/c1-5(2,3)
    4/h1-4H3/q+1;
    QEMXHQIAXOOASZ-UHFFFAOYSA-N    		 C[N+](C)(C)C TETRAMETHYLAMMONIUM ION
    37434
    TMB    		 0 C11 H21 N O3 InChI=1/C11H21NO3/c1-5-6-
    7-8(2)10(13)9(11(14)15)12
    (3)4/h5-6,8-10,13H,7H2,1-
    4H3,(H,14,15)/b6-5+/t8-,9
    +,10-/m1/s1/f/h14H;
    COYQGLCTWTYPNM-NWACCPFRDR    		 C\C=C\C[C@@H](C)[C@H]([C@@H](C(=O)O)N(C)
    C)O; C/C=C/C[C@@H](C)[C@@H](O)[C@H](N(C)
    C)C(O)=O; O=C(O)C(N(C)C)C(O)C(C/C=C/C)C;
    CC=CCC(C)C(C(C(=O)O)N(C)C)O; CC=CC[CH](
    C)[CH](O)[CH](N(C)C)C(O)=O    		 N-METHYL-4-[(E)-2-BUTENYL]-4,N-DIMETHYL-THREONINE
    37435
    TMC
    CHEMBL146673
    DB17805
    ZINC000003834174    		 4 C12 H16 N2 O4 InChI=1S/C12H16N2O4/c1-6-
    4-14(11(18)13-10(6)17)8-2
    -9(16)12(5-15)3-7(8)12/h4
    ,7-9,15-16H,2-3,5H2,1H3,(
    H,13,17,18)/t7-,8+,9+,12+
    /m1/s1;
    NOWRLNPOENZFHP-ARHDFHRDSA-N    		 CC1=CN(C(=O)NC1=O)C2CC(C3(C2C3)CO)O; O=C
    1C(=CN(C(=O)N1)C3C2C(CO)(C2)C(O)C3)C; CC
    1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@]3([C@@
    H]2C3)CO)O; CC1=CN([CH]2C[CH](O)[C]3(CO)
    C[CH]23)C(=O)NC1=O; CC1=CN([C@H]2C[C@H](
    O)[C@]3(CO)C[C@H]23)C(=O)NC1=O    		 1-[4-HYDROXY-5-(HYDROXYMETHYL)BICYCLO[3.1.0]HEX-2-YL]-5-METHYLPYRIMIDINE-2,4(1H,3H)-DIONE;
    (N)-METHANOCARBA-THYMIDINE
    37436
    TMD
    ZINC000006592736    		 0 C10 H21 N O3 InChI=1S/C10H21NO3/c1-4-5
    -6-7(2)9(12)8(11-3)10(13)
    14/h7-9,11-12H,4-6H2,1-3H
    3,(H,13,14)/t7-,8+,9-/m1/
    s1;
    HGBRSLPVPAQWHK-HRDYMLBCSA-N    		 O=C(O)C(NC)C(O)C(CCCC)C; CCCC[CH](C)[CH]
    (O)[CH](NC)C(O)=O; CCCC[C@@H](C)[C@H]([C
    @@H](C(=O)O)NC)O; CCCCC(C)C(C(C(=O)O)NC)
    O; CCCC[C@@H](C)[C@@H](O)[C@H](NC)C(O)=O    		 (6,7-DIHYDRO)4-[(E)-BUTENYL]-4,N-DIMETHYL-THREONINE
    37437
    TME
    CHEMBL135416    		 5 C3 H8 InChI=1S/C3H8/c1-3-2/h3H2
    ,1-2H3;
    ATUOYWHBWRKTHZ-UHFFFAOYSA-N    		 CCC PROPANE
    37438
    TMF
    DB02301
    ZINC000038321464    		 3 C20 H21 N7 O6 InChI=1S/C20H21N7O6/c21-2
    0-24-16-15(18(31)25-20)27
    -9-26(8-12(27)7-22-16)11-
    3-1-10(2-4-11)17(30)23-13
    (19(32)33)5-6-14(28)29/h1
    -4,7,12-13H,5-6,8-9H2,(H,
    23,30)(H,28,29)(H,32,33)(
    H3,21,24,25,31)/t12-,13-/
    m1/s1;
    BHJAPJNOACHPNI-CHWSQXEVSA-N    		 c1cc(ccc1C(=O)NC(CCC(=O)O)C(=O)O)N2CC3C=
    NC4=C(N3C2)C(=O)N=C(N4)N; c1cc(ccc1C(=O)
    N[C@H](CCC(=O)O)C(=O)O)[N@@]2C[C@H]3C=NC
    4=C([N@]3C2)C(=O)N=C(N4)N; NC1=NC(=O)C2=
    C(N1)N=C[CH]3CN(CN23)c4ccc(cc4)C(=O)N[CH
    ](CCC(O)=O)C(O)=O; NC1=NC(=O)C2=C(N1)N=C
    [C@@H]3CN(CN23)c4ccc(cc4)C(=O)N[C@H](CCC
    (O)=O)C(O)=O; O=C(O)C(NC(=O)c1ccc(cc1)N3
    CN2C4=C(N=CC2C3)NC(=NC4=O)N)CCC(=O)O    		 5,10-METHYLENE-6-HYDROFOLIC ACID
    37439
    TMG
    CHEMBL625
    DB00730
    ZINC000000073711    		 3 C10 H7 N3 S InChI=1S/C10H7N3S/c1-2-4-
    8-7(3-1)12-10(13-8)9-5-14
    -6-11-9/h1-6H,(H,12,13);
    WJCNZQLZVWNLKY-UHFFFAOYSA-N    		 [nH]1c2ccccc2nc1c3cscn3; n2c1c(cccc1)nc2
    c3ncsc3; c1ccc2c(c1)[nH]c(n2)c3cscn3    		 2-(1,3-THIAZOL-4-YL)-1H-BENZIMIDAZOLE
    37440
    TMH
    CHEMBL1236329
    ZINC000000967579    		 2 C10 H16 InChI=1S/C10H16/c1-7-4-5-
    8-6-9(7)10(8,2)3/h4,8-9H,
    5-6H2,1-3H3/t8-,9-/m1/s1;
    GRWFGVWFFZKLTI-RKDXNWHRSA-N    		 CC1=CC[CH]2C[CH]1C2(C)C; CC1=CC[C@@H]2C[
    C@H]1C2(C)C; C1(=CCC2CC1C2(C)C)C; CC1=CC
    C2CC1C2(C)C    		 (+)-alpha-Pinene;
    (+)-3,6,6-TRIMETHYLBICYCLO[3.1.1]HEPT-2-ENE
    37441
    TMI
    ZINC000003812958    		 3 C22 H18 N2 InChI=1S/C22H18N2/c1-3-7-
    18(8-4-1)19-11-13-21(14-1
    2-19)22(24-16-15-23-17-24
    )20-9-5-2-6-10-20/h1-17,2
    2H/t22-/m0/s1;
    OCAPBUJLXMYKEJ-QFIPXVFZSA-N    		 c1ccc(cc1)c2ccc(cc2)[C@H](c3ccccc3)n4ccn
    c4; n1ccn(c1)C(c3ccc(c2ccccc2)cc3)c4cccc
    c4; c1ccc(cc1)[C@H](n2ccnc2)c3ccc(cc3)c4
    ccccc4; c1ccc(cc1)[CH](n2ccnc2)c3ccc(cc3
    )c4ccccc4; c1ccc(cc1)c2ccc(cc2)C(c3ccccc
    3)n4ccnc4    		 1-[PHENYL-(4-PHENYLPHENYL)-METHYL]IMIDAZOLE;
    BIFONAZOLE
    37442
    TMJ
    CHEMBL286497
    DB08631
    ZINC000013766750    		 3 C15 H15 Cl N2 O2 S InChI=1S/C15H15ClN2O2S/c1
    6-13-2-4-14(5-3-13)18-21(
    19,20)15-6-1-11-7-8-17-10
    -12(11)9-15/h1-6,9,17-18H
    ,7-8,10H2;
    UVSIFVBCHJEYJP-UHFFFAOYSA-N    		 c1cc(ccc1NS(=O)(=O)c2ccc3c(c2)CNCC3)Cl;
    Clc1ccc(N[S](=O)(=O)c2ccc3CCNCc3c2)cc1;
    Clc1ccc(cc1)NS(=O)(=O)c2ccc3c(c2)CNCC3    		 N-(4-CHLOROPHENYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE;
    7-(N-4-CHLOROPHENYL-AMINSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE
    37443
    TMK
    CHEMBL5193821    		 1 C21 H21 Cl F4 N6 O5 InChI=1S/C21H21ClF4N6O5/c
    1-5-31-13(8-33)30-32(20(3
    1)35)16-12(23)6-11(18(29-
    16)37-10(3)21(24,25)26)17
    (34)28-15-9(2)7-27-19(36-
    4)14(15)22/h6-7,10,33H,5,
    8H2,1-4H3,(H,27,28,34)/t1
    0-/m0/s1;
    FJYNLQXYLQBCRQ-JTQLQIEISA-N    		 CCN1C(=NN(C1=O)c2c(cc(c(n2)O[C@@H](C)C(F
    )(F)F)C(=O)Nc3c(cnc(c3Cl)OC)C)F)CO; CCN1
    C(=NN(C1=O)c2c(cc(c(n2)OC(C)C(F)(F)F)C(=
    O)Nc3c(cnc(c3Cl)OC)C)F)CO; CCN1C(=NN(C1=
    O)c2nc(O[C@@H](C)C(F)(F)F)c(cc2F)C(=O)Nc
    3c(C)cnc(OC)c3Cl)CO; Cc1cnc(OC)c(Cl)c1NC
    (=O)c1cc(F)c(nc1OC(C)C(F)(F)F)N1N=C(CO)N
    (CC)C1=O; CCN1C(=NN(C1=O)c2nc(O[CH](C)C(
    F)(F)F)c(cc2F)C(=O)Nc3c(C)cnc(OC)c3Cl)CO    		 (6M)-N-(3-chloro-2-methoxy-5-methylpyridin-4-yl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}pyridine-3-carboxamide
    37444
    TML    		 0 C3 H9 InChI=1/3CH4/h3*1H4;
    ZJCFNHIEEPXKSO-UHFFFAOYAI    		 [CH3].[CH3].[CH3] METHYL PART OF N-TRIMETHYLLYSINE
    37445
    TMM
    CHEMBL77562
    DB08632
    ZINC000000391981    		 9 C9 H6 O6 InChI=1S/C9H6O6/c10-7(11)
    4-1-5(8(12)13)3-6(2-4)9(1
    4)15/h1-3H,(H,10,11)(H,12
    ,13)(H,14,15);
    QMKYBPDZANOJGF-UHFFFAOYSA-N    		 OC(=O)c1cc(cc(c1)C(O)=O)C(O)=O; c1c(cc(c
    c1C(=O)O)C(=O)O)C(=O)O; O=C(O)c1cc(cc(C(
    =O)O)c1)C(=O)O    		 1,3,5-BENZENETRICARBOXYLIC ACID
    37446
    TMN    		 0 C4 H11 N O3 InChI=1/C4H11NO3/c5-4(1-6
    ,2-7)3-8/h6-8H,1-3,5H2;
    LENZDBCJOHFCAS-UHFFFAOYAN    		 NC(CO)(CO)CO; OCC(N)(CO)CO; C(C(CO)(CO)N
    )O    		 TRIS(HYDROXYMETHYL)AMINOMETHANE
    37447
    TMO
    ZINC000000895494    		 100 C3 H9 N O InChI=1S/C3H9NO/c1-4(2,3)
    5/h1-3H3;
    UYPYRKYUKCHHIB-UHFFFAOYSA-N    		 C[N+](C)(C)[O-]; [O-][N+](C)(C)C trimethylamine oxide
    37448
    TMP
    CHEMBL394429
    DB01643
    ZINC000001678872    		 178 C10 H15 N2 O8 P InChI=1S/C10H15N2O8P/c1-5
    -3-12(10(15)11-9(5)14)8-2
    -6(13)7(20-8)4-19-21(16,1
    7)18/h3,6-8,13H,2,4H2,1H3
    ,(H,11,14,15)(H2,16,17,18
    )/t6-,7+,8+/m0/s1;
    GYOZYWVXFNDGLU-XLPZGREQSA-N    		 CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)O
    2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC(C(O
    2)COP(=O)(O)O)O; CC1=CN(C(=O)NC1=O)[C@H]
    2C[C@@H]([C@H](O2)COP(=O)(O)O)O; CC1=CN(
    [C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)O2)C
    (=O)NC1=O; O=C1NC(=O)N(C=C1C)C2OC(C(O)C2
    )COP(=O)(O)O    		 THYMIDINE-5'-PHOSPHATE
    37449
    TMQ    		 18 C19 H24 N5 O3 InChI=1S/C19H23N5O3/c1-10
    -11(5-6-13-16(10)18(20)24
    -19(21)23-13)9-22-12-7-14
    (25-2)17(27-4)15(8-12)26-
    3/h5-8,22H,9H2,1-4H3,(H4,
    20,21,23,24)/p+1;
    NOYPYLRCIDNJJB-UHFFFAOYSA-O    		 O(c1cc(cc(OC)c1OC)NCc2c(c3c(cc2)[nH+]c(n
    c3N)N)C)C; COc1cc(NCc2ccc3[nH+]c(N)nc(N)
    c3c2C)cc(OC)c1OC; Cc1c(ccc2c1c(nc([nH+]2
    )N)N)CNc3cc(c(c(c3)OC)OC)OC    		 TRIMETREXATE
    37450
    TMR
    ZINC000006490940    		 0 C7 H14 O3 S InChI=1S/C7H14O3S/c1-4-7(
    11-2)5(8)3-6(9)10-4/h4-9H
    ,3H2,1-2H3/t4-,5+,6-,7-/m
    1/s1;
    PUECVJLJBFVUMI-XZBKPIIZSA-N    		 CS[C@@H]1[C@@H](C)O[C@@H](O)C[C@@H]1O; S
    (C1C(OC(O)CC1O)C)C; CC1C(C(CC(O1)O)O)SC;
    C[C@@H]1[C@H]([C@H](C[C@@H](O1)O)O)SC;
    CS[CH]1[CH](C)O[CH](O)C[CH]1O    		 2,6-dideoxy-4-S-methyl-4-thio-beta-D-ribo-hexopyranose;
    2,6-DIDEOXY-4-THIOMETHYL-BETA-D-RIBOHEXOPYRANOSIDE;
    2,6-dideoxy-4-S-methyl-4-thio-beta-D-ribo-hexose;
    2,6-dideoxy-4-S-methyl-4-thio-D-ribo-hexose;
    2,6-dideoxy-4-S-methyl-4-thio-ribo-hexose
    37451
    TMS
    ZINC000058638690    		 0 C21 H25 N O5 InChI=1S/C21H25NO5/c1-25-
    18-13-16(14-19(26-2)20(18
    )27-3)6-5-15-7-9-17(10-8-
    15)21(24)22-11-4-12-23/h5
    -10,13-14,23H,4,11-12H2,1
    -3H3,(H,22,24)/b6-5+;
    SQVJHGZFSPTRKL-AATRIKPKSA-N    		 COc1cc(C=Cc2ccc(cc2)C(=O)NCCCO)cc(OC)c1O
    C; COc1cc(/C=C/c2ccc(cc2)C(=O)NCCCO)cc(O
    C)c1OC; O=C(NCCCO)c1ccc(cc1)\C=C\c2cc(OC
    )c(OC)c(OC)c2; COc1cc(cc(c1OC)OC)C=Cc2cc
    c(cc2)C(=O)NCCCO; COc1cc(cc(c1OC)OC)\C=C
    \c2ccc(cc2)C(=O)NCCCO    		 N-PROPYL-4-[(E)-2-(3,4,5-TRIMETHOXY-PHENYL)-VINYL]-BENZAMIDE
    37452
    TMT
    ZINC000000160217    		 1 C6 H10 N S InChI=1S/C6H10NS/c1-5-4-8
    -6(2)7(5)3/h4H,1-3H3/q+1;
    UHOYCVRPRYFLFR-UHFFFAOYSA-N    		 Cc1scc(C)[n+]1C; Cc1csc([n+]1C)C; s1cc([
    n+](c1C)C)C    		 2,3,4-TRIMETHYL-1,3-THIAZOLE
    37453
    TMU
    CHEMBL259850
    DB01950
    ZINC000003818778    		 2 C12 H12 N4 O4 S InChI=1S/C12H12N4O4S/c1-2
    0-9-4-2-8(3-5-9)6-13-11(1
    7)15-12-14-7-10(21-12)16(
    18)19/h2-5,7H,6H2,1H3,(H2
    ,13,14,15,17);
    YAEMHJKFIIIULI-UHFFFAOYSA-N    		 O=C(Nc1ncc(s1)[N+]([O-])=O)NCc2ccc(OC)cc
    2; COc1ccc(cc1)CNC(=O)Nc2ncc(s2)[N+](=O)
    [O-]; COc1ccc(CNC(=O)Nc2sc(cn2)[N+]([O-]
    )=O)cc1    		 N-(4-METHOXYBENZYL)-N'-(5-NITRO-1,3-THIAZOL-2-YL)UREA
    37454
    TMV    		 2 C12 H21 N4 O8 P S V InChI=1S/C12H17N4O4PS.4H2
    O.V/c1-8-11(3-4-20-21(17,
    18)19)22-7-16(8)6-10-5-14
    -9(2)15-12(10)13;;;;;/h5,
    7H,3-4,6H2,1-2H3,(H3-,13,
    14,15,17,18,19);4*1H2;/q;
    ;;;;+5/p-4;
    FXAJDHPXAUOYGO-UHFFFAOYSA-J    		 Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O)O[V
    ](O)(O)(O)O; Cc1ncc(C[n+]2csc(CCO[P](O)(
    =O)O[V](O)(O)(O)O)c2C)c(N)n1; O=P(O[V](O
    )(O)(O)O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)
    C)N    		 THIAMINE-PHOSPHOVANADATE
    37455
    TMX
    ZINC000035495801    		 2 C9 H20 N O5 InChI=1S/C9H20NO5/c1-10(2
    ,3)6-8(13)7(12)5(4-11)15-
    9(6)14/h5-9,11-14H,4H2,1-
    3H3/q+1/t5-,6-,7-,8-,9-/m
    1/s1;
    SYZAECJPHGGBMC-JGKVKWKGSA-N    		 C[N+](C)(C)C1C(C(C(OC1O)CO)O)O; C[N+](C)
    (C)[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO
    )O)O; OC1OC(C(O)C(O)C1[N+](C)(C)C)CO; C[
    N+](C)(C)[CH]1[CH](O)O[CH](CO)[CH](O)[CH
    ]1O; C[N+](C)(C)[C@H]1[C@H](O)O[C@H](CO)
    [C@@H](O)[C@@H]1O    		 2-deoxy-2-(trimethylammonio)-beta-D-glucopyranose;
    2-deoxy-2-(trimethylammonio)-beta-D-glucose;
    2-deoxy-2-(trimethylammonio)-D-glucose;
    2-deoxy-2-(trimethylammonio)-glucose
    37456
    TMY
    CHEMBL5083439
    ZINC000098209456    		 2 C21 H32 O6 InChI=1S/C21H32O6/c1-6-8-
    9-10-11-12-17(22)15-13-18
    (24-3)21(26-5)20(25-4)16(
    15)14-19(23)27-7-2/h13H,6
    -12,14H2,1-5H3;
    WCYMJQXRLIDSAQ-UHFFFAOYSA-N    		 O=C(OCC)Cc1c(OC)c(OC)c(OC)cc1C(=O)CCCCCC
    C; CCCCCCCC(=O)c1cc(c(c(c1CC(=O)OCC)OC)O
    C)OC; CCCCCCCC(=O)c1cc(OC)c(OC)c(OC)c1CC
    (=O)OCC    		 ethyl (2,3,4-trimethoxy-6-octanoylphenyl)acetate
    37457
    TMZ    		 1 C6 H10 N S InChI=1S/C6H10NS/c1-5-6(2
    )8-4-7(5)3/h4H,1-3H3/q+1;
    LTPCOIDSGQEHKC-UHFFFAOYSA-N    		 Cc1sc[n+](C)c1C; Cc1c(sc[n+]1C)C; s1c(c(
    [n+](c1)C)C)C    		 3,4,5-TRIMETHYL-1,3-THIAZOLE
    37458
    TN0    		 1 C17 H14 N2 O3 S InChI=1S/C17H14N2O3S/c1-2
    2-14-8-7-11(9-13(14)20)10
    -15-16(21)19-17(23-15)18-
    12-5-3-2-4-6-12/h2-10,20H
    ,1H3,(H,18,19,21)/b15-10-;
    SQXSMLLCDWJNAC-GDNBJRDFSA-N    		 COc1ccc(cc1O)C=C2C(=O)NC(=Nc3ccccc3)S2;
    COc1ccc(cc1O)\C=C\2SC(NC\2=O)=Nc3ccccc3;
    COc1ccc(cc1O)/C=C\2/C(=O)N/C(=N/c3ccccc
    3)/S2; COc1ccc(cc1O)C=C2SC(NC2=O)=Nc3ccc
    cc3    		 (2~{Z},5~{Z})-5-[(4-methoxy-3-oxidanyl-phenyl)methylidene]-2-phenylimino-1,3-thiazolidin-4-one
    37459
    TN1
    CHEMBL449132
    ZINC000003860772    		 1 C10 H12 O InChI=1S/C10H12O/c11-10-7
    -3-5-8-4-1-2-6-9(8)10/h3,
    5,7,11H,1-2,4,6H2;
    SCWNNOCLLOHZIG-UHFFFAOYSA-N    		 Oc1cccc2CCCCc12; Oc1cccc2c1CCCC2; c1cc2c
    (c(c1)O)CCCC2    		 5,6,7,8-TETRAHYDRONAPHTHALEN-1-OL
    37460
    TN2
    CHEMBL370595
    ZINC000096309556    		 2 C12 H7 Cl2 N O4 InChI=1S/C12H7Cl2NO4/c13-
    7-1-3-12(10(16)5-7)19-11-
    4-2-8(15(17)18)6-9(11)14/
    h1-6,16H;
    DEDBMNCDHFNYKX-UHFFFAOYSA-N    		 c1cc(c(cc1[N+](=O)[O-])Cl)Oc2ccc(cc2O)Cl
    ; Clc2cc(ccc2Oc1ccc(Cl)cc1O)[N+]([O-])=O
    ; Oc1cc(Cl)ccc1Oc2ccc(cc2Cl)[N+]([O-])=O    		 5-CHLORO-2-(2-CHLORO-4-NITROPHENOXY)PHENOL
    37461
    TN3
    CHEMBL197474
    ZINC000028562852    		 2 C14 H11 Cl2 N O3 InChI=1S/C14H11Cl2NO3/c1-
    17-14(19)8-2-4-12(10(16)6
    -8)20-13-5-3-9(15)7-11(13
    )18/h2-7,18H,1H3,(H,17,19
    );
    IWVJLENCOIFPGH-UHFFFAOYSA-N    		 CNC(=O)c1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1; Clc
    2cc(ccc2Oc1ccc(Cl)cc1O)C(=O)NC; CNC(=O)c
    1ccc(c(c1)Cl)Oc2ccc(cc2O)Cl    		 3-CHLORO-4-(4-CHLORO-2-HYDROXYPHENOXY)-N-METHYLBENZAMIDE
    37462
    TN4
    ZINC000015285990    		 5 C19 H30 Cl N O6 InChI=1S/C19H30ClNO6/c1-1
    1(2)6-7-13-19(4,27-13)16-
    15(25-5)12(8-9-18(16,3)24
    )26-17(23)21-14(22)10-20/
    h6,12-13,15-16,24H,7-10H2
    ,1-5H3,(H,21,22,23)/t12-,
    13-,15-,16+,18-,19+/m1/s1;
    OUUSPVSSNHLIGE-AGYLCKTBSA-N    		 ClCC(=O)NC(=O)OC2CCC(O)(C(C1(OC1C/C=C(/C
    )C)C)C2OC)C; CC(=CCC1C(O1)(C)C2C(C(CCC2(
    C)O)OC(=O)NC(=O)CCl)OC)C; CO[CH]1[CH](CC
    [C](C)(O)[CH]1[C]2(C)O[CH]2CC=C(C)C)OC(=
    O)NC(=O)CCl; CC(=CC[C@@H]1C(O1)(C)[C@H]2
    [C@@H]([C@@H](CC[C@@]2(C)O)OC(=O)NC(=O)C
    Cl)OC)C; CO[C@@H]1[C@@H](CC[C@@](C)(O)[C
    @H]1[C@@]2(C)O[C@@H]2CC=C(C)C)OC(=O)NC(=
    O)CCl    		 (1R,2S,3S,4R)-4-hydroxy-2-methoxy-4-methyl-3-[(2R,3R)-2-methyl-3-(3-methylbut-2-en-1-yl)oxiran-2-yl]cyclohexyl (chloroacetyl)carbamate;
    TNP-470 (Open form)
    37463
    TN5
    CHEMBL383166
    ZINC000028531000    		 2 C12 H9 Cl2 N O2 InChI=1S/C12H9Cl2NO2/c13-
    7-1-3-12(10(16)5-7)17-11-
    4-2-8(15)6-9(11)14/h1-6,1
    6H,15H2;
    MCYCMAVHVQGDNE-UHFFFAOYSA-N    		 Nc1ccc(Oc2ccc(Cl)cc2O)c(Cl)c1; c1cc(c(cc
    1N)Cl)Oc2ccc(cc2O)Cl; Clc2cc(ccc2Oc1ccc(
    Cl)cc1O)N    		 2-(4-AMINO-2-CHLOROPHENOXY)-5-CHLOROPHENOL
    37464
    TN6
    ZINC000058633663    		 1 C4 H12 N O3 P InChI=1S/C4H12NO3P/c1-3-5
    (4-2)9(6,7)8/h3-4H2,1-2H3
    ,(H2,6,7,8);
    NBAUUSKPFGFBQZ-UHFFFAOYSA-N    		 O=P(O)(O)N(CC)CC; CCN(CC)P(=O)(O)O; CCN(
    CC)[P](O)(O)=O    		 diethylphosphoramidic acid
    37465
    TN7
    ZINC000058633666    		 1 C4 H12 N O3 P InChI=1S/C4H12NO3P/c1-3-5
    -9(6,7)8-4-2/h3-4H2,1-2H3
    ,(H2,5,6,7);
    WWWOVWHNZIPEII-UHFFFAOYSA-N    		 CCNP(=O)(O)OCC; CCN[P](O)(=O)OCC; O=P(O)
    (OCC)NCC; CCN[P@](=O)(O)OCC    		 ethyl hydrogen ethylamidophosphate
    37466
    TN8
    CHEMBL4214017    		 3 C15 H16 I N3 O2 S Se InChI=1S/C15H16IN3O2SSe/c
    16-12-3-5-13(6-4-12)19-15
    (23)18-10-9-11-1-7-14(8-2
    -11)22(17,20)21/h1-8H,9-1
    0H2,(H2,17,20,21)(H2,18,1
    9,23);
    FXNHQTUZYHDCOC-UHFFFAOYSA-N    		 c1cc(ccc1CCNC(=Nc2ccc(cc2)I)[SeH])S(=O)(
    =O)N; c1cc(ccc1CCN/C(=N/c2ccc(cc2)I)/[Se
    H])S(=O)(=O)N; N[S](=O)(=O)c1ccc(CCNC([S
    eH])=Nc2ccc(I)cc2)cc1    		 ~{N}'-(4-iodophenyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]carbamimidoselenoic acid
    37467
    TN9    		 1 C21 H36 N10 O3 InChI=1S/C21H36N10O3/c1-2
    -3-4-5-7-32-9-11-34-12-10
    -33-8-6-31-18-21(26-29-31
    )17-30(15-19-13-22-27-24-
    19)16-20-14-23-28-25-20/h
    13-14,18H,2-12,15-17H2,1H
    3,(H,22,24,27)(H,23,25,28
    );
    TULQAAWRGBJEDU-UHFFFAOYSA-N    		 CCCCCCOCCOCCOCCn1cc(CN(Cc2cn[nH]n2)Cc3c[
    nH]nn3)nn1; CCCCCCOCCOCCOCCn1cc(nn1)CN(C
    c2c[nH]nn2)Cc3cn[nH]n3    		 N-[[1-[2-[2-(2-hexoxyethoxy)ethoxy]ethyl]-1,2,3-triazol-4-yl]methyl]-1-(1H-1,2,3-triazol-4-yl)-N-(2H-1,2,3-triazol-4-ylmethyl)methanamine
    37468
    TNA
    ZINC000058633669    		 4 C13 H23 N3 O8 InChI=1S/C13H23N3O8/c14-7
    (11(19)20)3-5-15-9(13(23)
    24)4-6-16-8(12(21)22)1-2-
    10(17)18/h7-9,15-16H,1-6,
    14H2,(H,17,18)(H,19,20)(H
    ,21,22)(H,23,24)/t7-,8-,9
    -/m0/s1;
    PCXSNYIAEDAACL-CIUDSAMLSA-N    		 C(CC(=O)O)C(C(=O)O)NCCC(C(=O)O)NCCC(C(=O
    )O)N; N[CH](CCN[CH](CCN[CH](CCC(O)=O)C(O
    )=O)C(O)=O)C(O)=O; N[C@@H](CCN[C@@H](CCN
    [C@@H](CCC(O)=O)C(O)=O)C(O)=O)C(O)=O; O=
    C(O)C(NCCC(NCCC(N)C(=O)O)C(=O)O)CCC(=O)O
    ; C(CC(=O)O)[C@@H](C(=O)O)NCC[C@@H](C(=O
    )O)NCC[C@@H](C(=O)O)N    		 N-[(3S)-3-{[(3S)-3-amino-3-carboxypropyl]amino}-3-carboxypropyl]-L-glutamic acid;
    thermonicotianamine
    37469
    TNB
    ZINC000058638409    		 0 C9 H8 N4 O8 S InChI=1S/C9H8N4O8S/c10-5(
    9(14)15)3-22-8-6(12(18)19
    )1-4(11(16)17)2-7(8)13(20
    )21/h1-2,5H,3,10H2,(H,14,
    15)/t5-/m0/s1;
    HZVLUUGPGJKXHN-YFKPBYRVSA-N    		 c1c(cc(c(c1[N+](=O)[O-])SCC(C(=O)O)N)[N+
    ](=O)[O-])[N+](=O)[O-]; c1c(cc(c(c1[N+](
    =O)[O-])SC[C@@H](C(=O)O)N)[N+](=O)[O-])[
    N+](=O)[O-]; N[CH](CSc1c(cc(cc1[N+]([O-]
    )=O)[N+]([O-])=O)[N+]([O-])=O)C(O)=O; N[
    C@@H](CSc1c(cc(cc1[N+]([O-])=O)[N+]([O-]
    )=O)[N+]([O-])=O)C(O)=O; [O-][N+](=O)c1c
    c(cc([N+]([O-])=O)c1SCC(C(=O)O)N)[N+]([O
    -])=O    		 S-(2,3,6-TRINITROPHENYL)CYSTEINE
    37470
    TNC
    ZINC000103558279    		 1 C21 H20 N2 O6 InChI=1S/C21H20N2O6/c1-23
    (2)16-10-7-9-6-8-4-3-5-11
    (24)12(8)17(25)13(9)18(26
    )14(10)19(27)15(20(16)28)
    21(22)29/h3-6,10,16,24-27
    H,7H2,1-2H3,(H2,22,29)/t1
    0-,16+/m1/s1;
    CSMTWDGQMUIMDU-HWPZZCPQSA-N    		 CN(C)C1C2Cc3cc4cccc(c4c(c3C(=C2C(=C(C1=O
    )C(=O)N)O)O)O)O; CN(C)[CH]1[CH]2Cc3cc4cc
    cc(O)c4c(O)c3C(=C2C(=C(C(N)=O)C1=O)O)O;
    O=C(N)C4=C(O)C3=C(O)c2c(O)c1c(O)cccc1cc2
    CC3C(N(C)C)C4=O; CN(C)[C@H]1[C@@H]2Cc3cc
    4cccc(c4c(c3C(=C2C(=C(C1=O)C(=O)N)O)O)O)
    O; CN(C)[C@H]1[C@@H]2Cc3cc4cccc(O)c4c(O)
    c3C(=C2C(=C(C(N)=O)C1=O)O)O    		 4-DIMETHYLAMINO-1,10,11,12-TETRAHYDROXY-3-OXO-3,4,4A,5-TETRAHYDRO-NAPHTHACENE-2-CARBOXYLIC ACID AMIDE;
    DEHYDRATED SANCYCLINE
    37471
    TND
    DB04477
    ZINC000058638411    		 8 C29 H32 N6 O6 InChI=1S/C29H32N6O6/c1-39
    -18-10-17(11-19(12-18)40-
    2)28(38)34-23-25(37)22(13
    -36)41-29(23)35-15-32-24-
    26(30-14-31-27(24)35)33-2
    1-9-5-7-16-6-3-4-8-20(16)
    21/h3-4,6,8,10-12,14-15,2
    1-23,25,29,36-37H,5,7,9,1
    3H2,1-2H3,(H,34,38)(H,30,
    31,33)/t21-,22-,23-,25-,2
    9-/m1/s1;
    FDZQGEIYGFPMOB-ZUURFMEUSA-N    		 COc1cc(cc(c1)OC)C(=O)N[C@@H]2[C@@H]([C@H
    ](O[C@H]2n3cnc4c3ncnc4N[C@@H]5CCCc6c5ccc
    c6)CO)O; COc1cc(OC)cc(c1)C(=O)N[C@@H]2[C
    @H](O)[C@@H](CO)O[C@H]2n3cnc4c(N[C@@H]5C
    CCc6ccccc56)ncnc34; COc1cc(cc(c1)OC)C(=O
    )NC2C(C(OC2n3cnc4c3ncnc4NC5CCCc6c5cccc6)
    CO)O; COc1cc(OC)cc(c1)C(=O)N[CH]2[CH](O)
    [CH](CO)O[CH]2n3cnc4c(N[CH]5CCCc6ccccc56
    )ncnc34; O=C(c1cc(OC)cc(OC)c1)NC6C(O)C(O
    C6n3cnc2c(ncnc23)NC5c4ccccc4CCC5)CO    		 N-1,2,3,4-TETRAHYDRONAPHTH-1-YL-2'-[3,5-DIMETHOXYBENZAMIDO]-2'-DEOXY-ADENOSINE
    37472
    TNE
    CHEMBL1236344
    DB01874
    ZINC000012359923    		 3 C8 H13 N O InChI=1S/C8H13NO/c1-9-6-2
    -3-7(9)5-8(10)4-6/h6-7H,2
    -5H2,1H3/t6-,7+;
    QQXLDOJGLXJCSE-KNVOCYPGSA-N    		 CN1[C@H]2CC[C@@H]1CC(=O)C2; CN1C2CCC1CC(
    =O)C2; CN1[CH]2CC[CH]1CC(=O)C2; O=C1CC2N
    (C)C(C1)CC2    		 8-METHYL-8-AZABICYCLO[3,2,1]OCTAN-3-ONE;
    TROPINONE
    37473
    TNF
    CHEMBL108541
    DB03651
    ZINC000001883067    		 15 C6 H3 N3 O7 InChI=1S/C6H3N3O7/c10-6-4
    (8(13)14)1-3(7(11)12)2-5(
    6)9(15)16/h1-2,10H;
    OXNIZHLAWKMVMX-UHFFFAOYSA-N    		 c1c(cc(c(c1[N+](=O)[O-])O)[N+](=O)[O-])[
    N+](=O)[O-]; Oc1c(cc(cc1[N+]([O-])=O)[N+
    ]([O-])=O)[N+]([O-])=O; O=[N+]([O-])c1cc
    (cc([N+]([O-])=O)c1O)[N+]([O-])=O    		 PICRIC ACID;
    2,4,6-TRINITROPHENOL
    37474
    TNG
    CHEMBL730
    DB00727
    ZINC000008214625    		 1 C3 H5 N3 O9 InChI=1S/C3H5N3O9/c7-4(8)
    13-1-3(15-6(11)12)2-14-5(
    9)10/h3H,1-2H2;
    SNIOPGDIGTZGOP-UHFFFAOYSA-N    		 [O-][N+](=O)OCC(CO[N+]([O-])=O)O[N+]([O-
    ])=O; C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O
    [N+](=O)[O-]; O=[N+]([O-])OC(CO[N+]([O-]
    )=O)CO[N+](=O)[O-]    		 propane-1,2,3-triyl trinitrate;
    nitroglycerin
    37475
    TNH
    ZINC000212178500    		 1 C25 H30 N4 O InChI=1S/C25H30N4O/c30-25
    (19-10-9-15-26-18-19)28-1
    7-8-2-1-7-16-27-24-20-11-
    3-5-13-22(20)29-23-14-6-4
    -12-21(23)24/h3,5,9-11,13
    ,15,18H,1-2,4,6-8,12,14,1
    6-17H2,(H,27,29)(H,28,30);
    QMTDQDYAGOQABA-UHFFFAOYSA-N    		 c1ccc2c(c1)c(c3c(n2)CCCC3)NCCCCCCNC(=O)c
    4cccnc4; O=C(NCCCCCCNc1c3ccccc3nc2c1CCCC
    2)c4cccnc4; O=C(NCCCCCCNc1c2CCCCc2nc3ccc
    cc13)c4cccnc4    		 N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]pyridine-3-carboxamide;
    2-{2-[(1,2,3,4-tetrahydroacridin- 9-yl)amino]hexyl}N-nicotinamide
    37476
    TNI    		 2 C13 H8 Br2 Cl N O2 InChI=1S/C13H8Br2ClNO2/c1
    4-9-4-13(12(6-18)17-5-9)1
    9-7-8-1-2-11(16)10(15)3-8
    /h1-6H,7H2;
    OOQAVDHJTTURSY-UHFFFAOYSA-N    		 c1cc(c(cc1COc2cc(cnc2C=O)Br)Br)Cl; Clc1c
    cc(COc2cc(Br)cnc2C=O)cc1Br; O=Cc1ncc(Br)
    cc1OCc1ccc(Cl)c(Br)c1    		 5-bromo-3-[(3-bromo-4-chlorophenyl)methoxy]pyridine-2-carbaldehyde
    37477
    TNJ    		 4 C19 H22 F2 N4 O InChI=1S/C19H22F2N4O/c1-9
    -16-12(13(6-22)15(21)18(2
    6)25(16)11-2-3-11)4-14(20
    )17(9)24-7-10-5-19(10,23)
    8-24/h4,10-11H,2-3,5-8,22
    -23H2,1H3/t10-,19-/m1/s1;
    LZLLPIGCIXMSRM-GIGQVBGESA-N    		 Cc1c(N2C[CH]3C[C]3(N)C2)c(F)cc4C(=C(F)C(
    =O)N(C5CC5)c14)CN; Cc1c(N2C[C@H]3C[C@@]3
    (N)C2)c(F)cc4C(=C(F)C(=O)N(C5CC5)c14)CN;
    Cc1c2c(cc(c1N3C[C@H]4C[C@]4(C3)N)F)C(=C
    (C(=O)N2C5CC5)F)CN; Cc1c2c(cc(c1N3CC4CC4
    (C3)N)F)C(=C(C(=O)N2C5CC5)F)CN; c3(C)c2N
    (C1CC1)C(=O)C(=C(c2cc(c3N5CC4CC4(C5)N)F)
    CN)F    		 7-[(1S,5R)-1-amino-3-azabicyclo[3.1.0]hexan-3-yl]-4-(aminomethyl)-1-cyclopropyl-3,6-difluoro-8-methylquinolin-2(1H)-one
    37478
    TNK
    CHEMBL436546
    DB08634
    ZINC000003580965    		 3 C22 H24 N2 O3 InChI=1S/C22H24N2O3/c1-16
    (2)20-19(13-17-9-5-3-6-10
    -17)24(22(26)23-21(20)25)
    15-27-14-18-11-7-4-8-12-1
    8/h3-12,16H,13-15H2,1-2H3
    ,(H,23,25,26);
    KSAAUHMSLCPIEX-UHFFFAOYSA-N    		 CC(C)C1=C(Cc2ccccc2)N(COCc3ccccc3)C(=O)N
    C1=O; O=C1C(=C(N(C(=O)N1)COCc2ccccc2)Cc3
    ccccc3)C(C)C; CC(C)C1=C(N(C(=O)NC1=O)COC
    c2ccccc2)Cc3ccccc3    		 6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL
    37479
    TNL
    CHEMBL1236345
    DB01676
    ZINC000014880028    		 5 C7 H5 N3 O6 InChI=1S/C7H5N3O6/c1-4-6(
    9(13)14)2-5(8(11)12)3-7(4
    )10(15)16/h2-3H,1H3;
    SPSSULHKWOKEEL-UHFFFAOYSA-N    		 Cc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+
    ](=O)[O-]; Cc1c(cc(cc1[N+]([O-])=O)[N+](
    [O-])=O)[N+]([O-])=O; O=[N+]([O-])c1cc(c
    c([N+]([O-])=O)c1C)[N+]([O-])=O    		 2,4,6-TRINITROTOLUENE;
    TNT
    37480
    TNM
    CHEMBL1162283
    ZINC000022066684    		 5 C9 H15 N5 O7 P2 InChI=1S/C9H15N5O7P2/c1-6
    (20-5-22(15,16)21-23(17,1
    8)19)2-14-4-13-7-8(10)11-
    3-12-9(7)14/h3-4,6H,2,5H2
    ,1H3,(H,15,16)(H2,10,11,1
    2)(H2,17,18,19)/t6-/m1/s1;
    BQDRSOMUPPCKPB-ZCFIWIBFSA-N    		 C[CH](Cn1cnc2c(N)ncnc12)OC[P](O)(=O)O[P]
    (O)(O)=O; C[C@H](Cn1cnc2c(N)ncnc12)OC[P@
    @](O)(=O)O[P](O)(O)=O; C[C@H](Cn1cnc2c1n
    cnc2N)OC[P@](=O)(O)OP(=O)(O)O; CC(Cn1cnc
    2c1ncnc2N)OCP(=O)(O)OP(=O)(O)O    		 [(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-phosphonooxy-phosphinic acid;
    Tenofovir-monophosphate;
    PMPA-monophosphate
    37481
    TNN
    CHEMBL4636420    		 4 C27 H19 N O8 InChI=1S/C27H19NO8/c1-12(
    29)26-17-7-5-3-4-6-8-18(3
    1)27(26,36-26)14-11-15(30
    )20-21(22(14)28-17)25(34)
    19-13(23(20)32)9-10-16(35
    -2)24(19)33/h3-4,9-12,17-
    18,28-31,33H,1-2H3/b4-3-/
    t12-,17+,18-,26+,27+/m1/s
    1;
    DJOMZYYFFHCVSQ-UBZKRVARSA-N    		 COc1ccc2C(=O)c3c(O)cc4c(N[CH]5C#CC=CC#C[
    CH](O)[C]46O[C]56[CH](C)O)c3C(=O)c2c1O;
    COc1ccc2C(=O)c3c(O)cc4c(N[C@H]5C#C\C=C/C
    #C[C@@H](O)[C@@]46O[C@@]56[C@@H](C)O)c3C
    (=O)c2c1O; CC(C12C3C#CC=CC#CC(C1(O2)c4cc
    (c5c(c4N3)C(=O)c6c(ccc(c6O)OC)C5=O)O)O)O
    ; C[C@H]([C@]12[C@@H]3C#C/C=C\C#C[C@H]([
    C@@]1(O2)c4cc(c5c(c4N3)C(=O)c6c(ccc(c6O)
    OC)C5=O)O)O)O; CC(O)C15OC16c4cc(O)c3C(=O
    )c2ccc(OC)c(O)c2C(=O)c3c4NC5C#CC=CC#CC6O    		 (1aS,11S,11aR,14Z,18R)-3,8,18-trihydroxy-11a-[(1R)-1-hydroxyethyl]-7-methoxy-11,11a-dihydro-4H-11,1a-hept[3]ene[1,5]diynonaphtho[2,3-h]oxireno[c]quinoline-4,9(10H)-dione;
    tiancimycin
    37482
    TNO    		 1 C11 H9 N O4 S InChI=1S/C11H9NO4S/c1-16-
    8-4-6(2-3-7(8)13)5-9-10(1
    4)12-11(15)17-9/h2-5,13H,
    1H3,(H,12,14,15)/b9-5-;
    KAICHBSRWFIESE-UITAMQMPSA-N    		 COc1cc(ccc1O)/C=C/2SC(=O)NC/2=O; COc1cc(
    ccc1O)C=C2C(=O)NC(=O)S2; COc1cc(ccc1O)/C
    =C\2/C(=O)NC(=O)S2; COc1cc(ccc1O)C=C2SC(
    =O)NC2=O    		 (5~{Z})-5-[(3-methoxy-4-oxidanyl-phenyl)methylidene]-1,3-thiazolidine-2,4-dione
    37483
    TNP    		 0 C17 H19 N2 InChI=1S/C17H19N2/c1-10-6
    -14-12(3)13(4)15-7-11(2)9
    -19(5)17(15)16(14)18-8-10
    /h6-9H,1-5H3/q+1;
    FQTUZNACZKILMC-UHFFFAOYSA-N    		 n2cc(cc3c(c(c1cc(c[n+](c1c23)C)C)C)C)C;
    Cc1cc2c(c(c3cc(c[n+](c3c2nc1)C)C)C)C; Cc
    1cnc2c(c1)c(C)c(C)c3cc(C)c[n+](C)c23    		 3,5,6,8-TETRAMETHYL-N-METHYL PHENANTHROLINIUM
    37484
    TNQ    		 0 C13 H15 N3 O5 InChI=1S/C13H15N3O5/c14-8
    (13(20)21)3-6-4-16-11-7(6
    )1-2-9(12(11)19)15-5-10(1
    7)18/h1-2,4,8,15-16,19H,3
    ,5,14H2,(H,17,18)(H,20,21
    )/t8-/m0/s1;
    OVNQKDAKGBDVIB-QMMMGPOBSA-N    		 c1cc(c(c2c1c(c[nH]2)CC(C(=O)O)N)O)NCC(=O
    )O; N[C@@H](Cc1c[nH]c2c(O)c(NCC(O)=O)ccc
    12)C(O)=O; c1cc(c(c2c1c(c[nH]2)C[C@@H](C
    (=O)O)N)O)NCC(=O)O; N[CH](Cc1c[nH]c2c(O)
    c(NCC(O)=O)ccc12)C(O)=O; NC(C(=O)O)Cc1cn
    c2c1ccc(c2O)NCC(=O)O    		 6-[(carboxymethyl)amino]-7-hydroxy-L-tryptophan
    37485
    TNR    		 0 C11 H20 N2 O8 InChI=1S/C11H20N2O8/c1-4(
    15)13-7-9(17)8(16)6(2-14)
    21-11(7)20-3-5(12)10(18)1
    9/h5-9,11,14,16-17H,2-3,1
    2H2,1H3,(H,13,15)(H,18,19
    )/t5-,6+,7+,8-,9+,11-/m0/
    s1;
    REDMNGDGDYFZRE-WKWISIMFSA-N    		 CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1
    OC[CH](N)C(O)=O; CC(=O)N[C@@H]1[C@H]([C@
    H]([C@H](O[C@@H]1OC[C@@H](C(=O)O)N)CO)O)
    O; O=C(O)C(N)COC1OC(C(O)C(O)C1NC(=O)C)CO
    ; CC(=O)NC1C(C(C(OC1OCC(C(=O)O)N)CO)O)O;
    CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](
    CO)O[C@@H]1OC[C@H](N)C(O)=O    		 O-(2-ACETAMIDO-2-DEOXY-ALPHA-D-GALACTOPYRANOSYL)-L-SERINE
    37486
    TNS
    DB08635
    ZINC000058650441    		 4 C20 H22 N2 O4 InChI=1S/C20H22N2O4/c1-21
    (15-3-2-4-20(23)24)18-11-
    7-16(8-12-18)5-6-17-9-13-
    19(14-10-17)22(25)26/h5-1
    4H,2-4,15H2,1H3,(H,23,24)
    /b6-5+;
    QLLZAVDYYAQESE-AATRIKPKSA-N    		 CN(CCCCC(=O)O)c1ccc(cc1)C=Cc2ccc(cc2)[N+
    ](=O)[O-]; CN(CCCCC(O)=O)c1ccc(\C=C\c2cc
    c(cc2)[N+]([O-])=O)cc1; CN(CCCCC(=O)O)c1
    ccc(cc1)\C=C\c2ccc(cc2)[N+](=O)[O-]; CN(
    CCCCC(O)=O)c1ccc(C=Cc2ccc(cc2)[N+]([O-])
    =O)cc1; [O-][N+](=O)c1ccc(cc1)\C=C\c2ccc
    (N(C)CCCCC(=O)O)cc2    		 N-(TRANS-4'-NITRO-4-STILBENYL)-N-METHYL-5-AMINO-PENTANOIC ACID;
    5-[{4-[(E)-2-(4-NITROPHENYL)VINYL]PHENYL}(METHYL)AMINO]PENTANOIC ACID
    37487
    TNT
    CHEMBL23013
    DB13296
    ZINC000001665564    		 0 C17 H20 N4 O2 InChI=1S/C17H20N4O2/c18-1
    6(19)12-2-6-14(7-3-12)22-
    10-1-11-23-15-8-4-13(5-9-
    15)17(20)21/h2-9H,1,10-11
    H2,(H3,18,19)(H3,20,21);
    WTFXJFJYEJZMFO-UHFFFAOYSA-N    		 O(c1ccc(cc1)C(=[N@H])N)CCCOc2ccc(C(=[N@H
    ])N)cc2; c1cc(ccc1C(=N)N)OCCCOc2ccc(cc2)
    C(=N)N; NC(=N)c1ccc(OCCCOc2ccc(cc2)C(N)=
    N)cc1    		 1,3-BIS(AMIDINOPHENOXY)PROPANE
    37488
    TNU
    ZINC000107525210    		 2 C9 H15 N3 O S InChI=1S/C9H15N3OS/c1-6-7
    (2)13-5-4-12(6)9-10-8(3)1
    1-14-9/h6-7H,4-5H2,1-3H3/
    t6-,7-/m1/s1;
    ZYTILAVGDCNHRS-RNFRBKRXSA-N    		 C[CH]1OCCN([CH]1C)c2snc(C)n2; Cc1nc(sn1)
    N2CCOC(C2C)C; Cc1nc(sn1)N2CCO[C@@H]([C@H
    ]2C)C; C[C@H]1OCCN([C@@H]1C)c2snc(C)n2;
    Cc1nc(sn1)N1CCOC(C)C1C    		 (2R,3R)-2,3-dimethyl-4-(3-methyl-1,2,4-thiadiazol-5-yl)morpholine
    37489
    TNV
    CHEMBL1236349
    ZINC000013516370    		 3 C9 H16 N5 O10 P3 InChI=1S/C9H16N5O10P3/c1-
    6(2-14-4-13-7-8(10)11-3-1
    2-9(7)14)22-5-25(15,16)23
    -27(20,21)24-26(17,18)19/
    h3-4,6H,2,5H2,1H3,(H,15,1
    6)(H,20,21)(H2,10,11,12)(
    H2,17,18,19)/t6-/m1/s1;
    IACQCQDWSIQSRP-ZCFIWIBFSA-N    		 C[C@H](Cn1cnc2c(N)ncnc12)OC[P@@](O)(=O)O
    [P@@](O)(=O)O[P](O)(O)=O; C[C@H](Cn1cnc2
    c1ncnc2N)OC[P@](=O)(O)O[P@](=O)(O)OP(=O)
    (O)O; CC(Cn1cnc2c1ncnc2N)OCP(=O)(O)OP(=O
    )(O)OP(=O)(O)O; C[CH](Cn1cnc2c(N)ncnc12)
    OC[P](O)(=O)O[P](O)(=O)O[P](O)(O)=O    		 [2-(6-AMINO-9H-PURIN-9-YL)-1-METHYLETHOXY]METHYL-TRIPHOSPHATE;
    TENOFOVIR-DIPHOSPHATE
    37490
    TNW
    CHEMBL5075691    		 1 C17 H16 Cl N3 O InChI=1S/C17H16ClN3O/c1-1
    1-5-4-6-13(9-11)21-15-10-
    12(18)7-8-14(15)16(20(2)3
    )19-17(21)22/h4-10H,1-3H3;
    CQCXBTFANPRPTE-UHFFFAOYSA-N    		 Cc1cccc(c1)N2c3cc(ccc3C(=NC2=O)N(C)C)Cl;
    CN(C)C1=NC(=O)N(c2cccc(C)c2)c3cc(Cl)ccc
    13    		 7-chloranyl-4-(dimethylamino)-1-(3-methylphenyl)quinazolin-2-one
    37491
    TNX
    ZINC000584905766    		 1 C8 H13 N O4 S InChI=1S/C8H13NO4S/c1-4(1
    4)9-5-3-13-6(2-10)8(12)7(
    5)11/h3,6-8,10-12H,2H2,1H
    3,(H,9,14)/t6-,7-,8-/m1/s
    1;
    VWPHMQQBRGEPGS-BWZBUEFSSA-N    		 CC(=S)NC1=CO[C@@H]([C@H]([C@@H]1O)O)CO;
    CC(=S)NC1=CO[C@H](CO)[C@@H](O)[C@@H]1O;
    C=1OC(C(C(C=1NC(=S)C)O)O)CO; CC(=S)NC1=C
    OC(C(C1O)O)CO; CC(=S)NC1=CO[CH](CO)[CH](
    O)[CH]1O    		 1,5-anhydro-2-deoxy-2-(ethanethioylamino)-D-arabino-hex-1-enitol;
    N-[(2R,3S,4R)-2-(hydroxymethyl)-3,4-bis(oxidanyl)-3,4-dihydro-2H-pyran-5-yl]ethanethioamide;
    N-thioacetyl-D-glucal;
    NTA-glucal
    37492
    TNY    		 0 C12 H22 N2 O8 InChI=1S/C12H22N2O8/c1-4(
    7(13)11(19)20)21-12-8(14-
    5(2)16)10(18)9(17)6(3-15)
    22-12/h4,6-10,12,15,17-18
    H,3,13H2,1-2H3,(H,14,16)(
    H,19,20)/t4-,6-,7+,8-,9+,
    10-,12+/m1/s1;
    KUIFHYPNNRVEKZ-VIJRYAKMSA-N    		 CC(C(C(=O)O)N)OC1C(C(C(C(O1)CO)O)O)NC(=O
    )C; C[CH](O[CH]1O[CH](CO)[CH](O)[CH](O)[
    CH]1NC(C)=O)[CH](N)C(O)=O; C[C@@H](O[C@H
    ]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=
    O)[C@H](N)C(O)=O; C[C@H]([C@@H](C(=O)O)N
    )O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)
    O)O)NC(=O)C; O=C(O)C(N)C(OC1OC(C(O)C(O)C
    1NC(=O)C)CO)C    		 (2S,3R)-3-{[(2S,3R,4R,5R,6R)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}-2-aminobutanoic acid (non-preferred name)
    37493
    TNZ
    CHEMBL5078655
    ZINC000000181602    		 1 C15 H11 Cl N2 O InChI=1S/C15H11ClN2O/c1-1
    9-15-17-13-8-7-11(16)9-12
    (13)14(18-15)10-5-3-2-4-6
    -10/h2-9H,1H3;
    VEHAPNUVJXSXGZ-UHFFFAOYSA-N    		 COc1nc2ccc(cc2c(n1)c3ccccc3)Cl; COc1nc2c
    cc(Cl)cc2c(n1)c3ccccc3    		 6-chloranyl-2-methoxy-4-phenyl-quinazoline
    37494
    TO0    		 5 C61 H79 N13 O7 InChI=1S/C61H79N13O7/c1-4
    1(63-2)59(77)68-56(43-15-
    5-3-6-16-43)61(79)73-37-4
    5(36-51(73)60(78)67-50-22
    -11-17-42-14-9-10-21-49(4
    2)50)66-52(75)39-80-35-34
    -71-32-30-70(31-33-71)28-
    13-23-53(76)72-29-12-18-4
    6(38-72)74-58-54(57(62)64
    -40-65-58)55(69-74)44-24-
    26-48(27-25-44)81-47-19-7
    -4-8-20-47/h4,7-10,13-14,
    19-21,23-27,40-41,43,45-4
    6,50-51,56,63H,3,5-6,11-1
    2,15-18,22,28-39H2,1-2H3,
    (H,66,75)(H,67,78)(H,68,7
    7)(H2,62,64,65)/b23-13+/t
    41-,45-,46+,50+,51-,56-/m
    0/s1;
    TVZVBEZZTQUFMH-HRIQDGSKSA-N    		 CN[CH](C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH
    ](C[CH]2C(=O)N[CH]3CCCc4ccccc34)NC(=O)CO
    CCN5CCN(CC5)CC=CC(=O)N6CCC[CH](C6)n7nc(c
    8ccc(Oc9ccccc9)cc8)c%10c(N)ncnc7%10; CC(
    C(=O)NC(C1CCCCC1)C(=O)N2CC(CC2C(=O)NC3CC
    Cc4c3cccc4)NC(=O)COCCN5CCN(CC5)CC=CC(=O)
    N6CCCC(C6)n7c8c(c(n7)c9ccc(cc9)Oc1ccccc1
    )c(ncn8)N)NC; C[C@@H](C(=O)N[C@@H](C1CCC
    CC1)C(=O)N2C[C@H](C[C@H]2C(=O)N[C@@H]3CC
    Cc4c3cccc4)NC(=O)COCCN5CCN(CC5)C/C=C/C(=
    O)N6CCC[C@H](C6)n7c8c(c(n7)c9ccc(cc9)Oc1
    ccccc1)c(ncn8)N)NC; CC(NC)C(=O)NC(C1CCCC
    C1)C(=O)N1CC(CC1C(=O)NC1CCCc2ccccc21)NC(
    =O)COCCN1CCN(CC1)C\C=C\C(=O)N1CCCC(C1)n1
    nc(c2c(N)ncnc21)c1ccc(Oc2ccccc2)cc1; CN[
    C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2C[C
    @H](C[C@H]2C(=O)N[C@@H]3CCCc4ccccc34)NC(
    =O)COCCN5CCN(CC5)C\C=C\C(=O)N6CCC[C@H](C
    6)n7nc(c8ccc(Oc9ccccc9)cc8)c%10c(N)ncnc7
    %10    		 (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide unbound form
    37495
    TO1
    CHEMBL99668
    DB13916
    ZINC000004217594    		 6 C12 H13 N5 O4 InChI=1S/C12H13N5O4/c13-1
    -5-2-17(11-7(5)10(14)15-4
    -16-11)12-9(20)8(19)6(3-1
    8)21-12/h2,4,6,8-9,12,18-
    20H,3H2,(H2,14,15,16)/t6-
    ,8-,9-,12-/m1/s1;
    XOKJUSAYZUAMGJ-WOUKDFQISA-N    		 Nc1ncnc2n(cc(C#N)c12)[CH]3O[CH](CO)[CH](
    O)[CH]3O; Nc1ncnc2n(cc(C#N)c12)[C@@H]3O[
    C@H](CO)[C@@H](O)[C@H]3O; N#Cc2c1c(ncnc1
    n(c2)C3OC(C(O)C3O)CO)N; c1c(c2c(ncnc2n1C
    3C(C(C(O3)CO)O)O)N)C#N; c1c(c2c(ncnc2n1[
    C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N    		 4-amino-7-(beta-D-ribofuranosyl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile;
    TOYOCAMYCIN
    37496
    TO2
    ZINC000000519737    		 2 C18 H22 O6 InChI=1S/C18H22O6/c1-21-1
    3-6-4-5-7-15(13)24-17(11-
    19)18(20)12-8-9-14(22-2)1
    6(10-12)23-3/h4-10,17-20H
    ,11H2,1-3H3/t17-,18+/m0/s
    1;
    IEWUCQVFAWBYOC-ZWKOTPCHSA-N    		 O(c1ccc(cc1OC)C(O)C(Oc2ccccc2OC)CO)C; CO
    c1ccccc1O[C@@H](CO)[C@@H](c2ccc(c(c2)OC)
    OC)O; COc1ccccc1O[CH](CO)[CH](O)c2ccc(OC
    )c(OC)c2; COc1ccccc1OC(CO)C(c2ccc(c(c2)O
    C)OC)O; COc1ccccc1O[C@@H](CO)[C@H](O)c2c
    cc(OC)c(OC)c2    		 (1R,2S)-1-(3,4-dimethoxyphenyl)-2-(2-methoxyphenoxy)propane-1,3-diol
    37497
    TO3
    CHEMBL5075135    		 2 C20 H15 F4 N3 O4 S InChI=1S/C20H15F4N3O4S/c2
    1-15-8-16(18(23)19(24)17(
    15)22)32(30,31)27(11-13-2
    -1-7-25-9-13)10-12-3-5-14
    (6-4-12)20(28)26-29/h1-9,
    29H,10-11H2,(H,26,28);
    HBOMISXRZUHCSH-UHFFFAOYSA-N    		 ONC(=O)c1ccc(CN(Cc2cccnc2)[S](=O)(=O)c3c
    c(F)c(F)c(F)c3F)cc1; c1cc(cnc1)CN(Cc2ccc
    (cc2)C(=O)NO)S(=O)(=O)c3cc(c(c(c3F)F)F)F
    ; C(=O)(NO)c3ccc(CN(Cc1cnccc1)S(c2cc(c(c
    (F)c2F)F)F)(=O)=O)cc3    		 N-hydroxy-4-({[(pyridin-3-yl)methyl][(2,3,4,5-tetrafluorophenyl)sulfonyl]amino}methyl)benzamide
    37498
    TO4
    ZINC000097949369    		 4 C15 H30 F O2 P InChI=1S/C15H30FO2P/c1-4-
    5-6-7-8-9-10-11-12-13-14-
    19(16,17)18-15(2)3/h4,15H
    ,1,5-14H2,2-3H3/t19-/m1/s
    1;
    HAGAHLUSUUTRJV-LJQANCHMSA-N    		 CC(C)OP(=O)(CCCCCCCCCCC=C)F; CC(C)O[P@](
    =O)(CCCCCCCCCCC=C)F; CC(C)O[P](F)(=O)CCC
    CCCCCCCC=C; CC(C)O[P@](F)(=O)CCCCCCCCCCC
    =C; P(CCCCCCCCCC[C@H]=C)(F)(=O)OC(C)C    		 propan-2-yl (R)-dodec-11-en-1-ylphosphonofluoridate;
    11-dodecenyl-phosphonofluoridic acid 1-methylethyl ester
    37499
    TO5
    CHEMBL5078692    		 1 C15 H13 Cl N4 O InChI=1S/C15H13ClN4O/c1-1
    9(2)14-12-6-5-10(16)8-13(
    12)20(15(21)18-14)11-4-3-
    7-17-9-11/h3-9H,1-2H3;
    MOENMGQGTQAHPW-UHFFFAOYSA-N    		 CN(C)C1=NC(=O)N(c2cccnc2)c3cc(Cl)ccc13;
    CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3cccnc3    		 7-chloranyl-4-(dimethylamino)-1-pyridin-3-yl-quinazolin-2-one
    37500
    TO6    		 1 C14 H11 N5 O2 InChI=1S/C14H11N5O2/c1-21
    -12-5-8(2-3-11(12)20)4-9(
    6-15)13-10(7-16)14(17)19-
    18-13/h2-5,20H,1H3,(H3,17
    ,18,19)/b9-4+;
    WCAKSXQRFBVWDG-RUDMXATFSA-N    		 COc1cc(ccc1O)\C=C(/C#N)c2[nH]nc(N)c2C#N;
    COc1cc(ccc1O)/C=C(\C#N)/c2c(c(n[nH]2)N)
    C#N; COc1cc(ccc1O)C=C(C#N)c2[nH]nc(N)c2C
    #N; COc1cc(ccc1O)C=C(C#N)c2c(c(n[nH]2)N)
    C#N    		 5-azanyl-3-[(~{Z})-1-cyano-2-(3-methoxy-4-oxidanyl-phenyl)ethenyl]-3~{H}-pyrazole-4-carbonitrile
    37501
    TO7
    CHEMBL4764481    		 2 C17 H18 N4 O3 S InChI=1S/C17H18N4O3S/c18-
    16-15(14(22)11-3-1-2-4-13
    (11)21(23)24)25-17(20-16)
    19-12-8-9-5-6-10(12)7-9/h
    1-4,9-10,12H,5-8,18H2,(H,
    19,20)/t9-,10+,12+/m1/s1;
    JRNXAQINDCOHGS-SCVCMEIPSA-N    		 c1ccc(c(c1)C(=O)c2c(nc(s2)N[C@H]3C[C@@H]
    4CC[C@H]3C4)N)[N+](=O)[O-]; c4ccc(c(C(c1
    sc(nc1N)NC3C2CCC(C2)C3)=O)c4)[N+]([O-])=
    O; Nc1nc(N[CH]2C[CH]3CC[CH]2C3)sc1C(=O)c
    4ccccc4[N+]([O-])=O; c1ccc(c(c1)C(=O)c2c
    (nc(s2)NC3CC4CCC3C4)N)[N+](=O)[O-]; Nc1n
    c(N[C@H]2C[C@@H]3CC[C@H]2C3)sc1C(=O)c4cc
    ccc4[N+]([O-])=O    		 (4-amino-2-{[(1S,2S,4R)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone;
    MC180295
    37502
    TO8
    CHEMBL5090541    		 1 C10 H10 Cl N3 O InChI=1S/C10H10ClN3O/c1-1
    4(2)9-7-4-3-6(11)5-8(7)12
    -10(15)13-9/h3-5H,1-2H3,(
    H,12,13,15);
    DSCYGQFCBQYCTA-UHFFFAOYSA-N    		 CN(C)C1=NC(=O)Nc2c1ccc(c2)Cl; CN(C)C1=NC
    (=O)Nc2cc(Cl)ccc12    		 7-chloranyl-4-(dimethylamino)-1~{H}-quinazolin-2-one
    37503
    TO9
    CHEMBL4218391
    ZINC000000895535    		 1 C9 H10 O5 InChI=1S/C9H10O5/c10-6-2-
    1-5(3-7(6)11)4-8(12)9(13)
    14/h1-3,8,10-12H,4H2,(H,1
    3,14)/t8-/m1/s1;
    PAFLSMZLRSPALU-MRVPVSSYSA-N    		 c1cc(c(cc1CC(C(=O)O)O)O)O; O[CH](Cc1ccc(
    O)c(O)c1)C(O)=O; c1cc(c(cc1C[C@H](C(=O)O
    )O)O)O; O[C@H](Cc1ccc(O)c(O)c1)C(O)=O    		 (2~{R})-3-[3,4-bis(oxidanyl)phenyl]-2-oxidanyl-propanoic acid;
    Danshensu
    37504
    TOA    		 0 C6 H14 N O5 InChI=1S/C6H13NO5/c7-3-4(
    9)2(1-8)12-6(11)5(3)10/h2
    -6,8-11H,1,7H2/p+1/t2-,3+
    ,4-,5-,6+/m1/s1;
    BQCCAEOLPYCBAE-RXRWUWDJSA-O    		 OC1C([NH3+])C(O)C(OC1O)CO; [NH3+][C@@H]1
    [C@@H](O)[C@@H](O)O[C@H](CO)[C@H]1O; C([
    C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)O)[N
    H3+])O)O; [NH3+][CH]1[CH](O)[CH](O)O[CH]
    (CO)[CH]1O; C(C1C(C(C(C(O1)O)O)[NH3+])O)
    O    		 3-ammonio-3-deoxy-alpha-D-glucopyranose;
    3-DEOXY-3-AMINO GLUCOSE;
    3-ammonio-3-deoxy-alpha-D-glucose;
    3-ammonio-3-deoxy-D-glucose;
    3-ammonio-3-deoxy-glucose
    37505
    TOB    		 0 C6 H16 N2 O2 InChI=1S/C6H14N2O2/c7-3-1
    -4(8)6(10)5(9)2-3/h3-6,9-
    10H,1-2,7-8H2/p+2/t3-,4+,
    5-,6-/m0/s1;
    QOLDZWBHLDQIJR-FSIIMWSLSA-P    		 C1C(CC(C(C1[NH3+])O)O)[NH3+]; [NH3+][CH]
    1C[CH]([NH3+])[CH](O)[CH](O)C1; [NH3+][C
    @H]1C[C@@H]([NH3+])[C@H](O)[C@@H](O)C1;
    C1[C@@H](C[C@@H]([C@H]([C@@H]1[NH3+])O)O
    )[NH3+]; OC1CC([NH3+])CC([NH3+])C1O    		 1,3-DIAMINO-5,6-DIHYDROXYCYCLOHEXANE
    37506
    TOC    		 0 C6 H16 N2 O3 InChI=1S/C6H14N2O3/c7-2-5
    -4(9)1-3(8)6(10)11-5/h3-6
    ,9-10H,1-2,7-8H2/p+2/t3-,
    4+,5-,6+/m1/s1;
    CEGXIUROHCNLCL-MOJAZDJTSA-P    		 C1[C@H]([C@H](O[C@@H]([C@H]1O)C[NH3+])O)
    [NH3+]; C1C(C(OC(C1O)C[NH3+])O)[NH3+]; [
    NH3+]C[CH]1O[CH](O)[CH]([NH3+])C[CH]1O;
    [NH3+]C[C@H]1O[C@H](O)[C@H]([NH3+])C[C@@
    H]1O; OC1C(OC(O)C([NH3+])C1)C[NH3+]    		 2,6-diammonio-2,3,6-trideoxy-alpha-D-glucopyranose;
    2,3,6-TRIDEOXY-2,6-DIAMINO GLUCOSE;
    2,6-diammonio-2,3,6-trideoxy-alpha-D-glucose;
    2,6-diammonio-2,3,6-trideoxy-D-glucose;
    2,6-diammonio-2,3,6-trideoxy-glucose
    37507
    TOD
    ZINC000043202029    		 12 C16 H22 N2 O6 InChI=1S/C16H22N2O6/c1-9(
    2)8-11(13(19)15(21)18-24)
    14(20)17-12(16(22)23)10-6
    -4-3-5-7-10/h3-7,9,11-13,
    19,24H,8H2,1-2H3,(H,17,20
    )(H,18,21)(H,22,23)/t11-,
    12+,13+/m1/s1;
    FIVIXKOBUJPPEI-AGIUHOORSA-N    		 CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@@H
    ](c1ccccc1)C(=O)O; CC(C)C[C@H]([C@H](O)C
    (=O)NO)C(=O)N[C@H](C(O)=O)c1ccccc1; O=C(
    NO)C(O)C(C(=O)NC(C(=O)O)c1ccccc1)CC(C)C;
    CC(C)C[CH]([CH](O)C(=O)NO)C(=O)N[CH](C(
    O)=O)c1ccccc1; CC(C)CC(C(C(=O)NO)O)C(=O)
    NC(c1ccccc1)C(=O)O    		 (2S)-({(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl}amino)(phenyl)ethanoic acid
    37508
    TOE
    CHEMBL1794613
    ZINC000001632619    		 0 C7 H16 O4 InChI=1S/C7H16O4/c1-9-4-5
    -11-7-6-10-3-2-8/h8H,2-7H
    2,1H3;
    JLGLQAWTXXGVEM-UHFFFAOYSA-N    		 COCCOCCOCCO; OCCOCCOCCOC 2-[2-(2-METHOXY-ETHOXY)-ETHOXY]-ETHOXYL
    37509
    TOF
    CHEMBL578512
    ZINC000000342245    		 6 C7 H7 N5 O2 InChI=1S/C7H7N5O2/c1-11-6
    (13)4-5(10-7(11)14)12(2)9
    -3-8-4/h3H,1-2H3;
    SLGRAIAQIAUZAQ-UHFFFAOYSA-N    		 O=C2N=C1C(=NC=NN1C)C(=O)N2C; CN1N=CN=C2C
    (=O)N(C)C(=O)N=C12; CN1C2=NC(=O)N(C(=O)C
    2=NC=N1)C    		 1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7(1H,6H)-dione;
    Toxoflavin
    37510
    TOG    		 8 C16 H24 N4 O10 P2 S InChI=1S/C16H24N4O10P2S/c
    1-9-13(5-6-29-32(27,28)30
    -31(24,25)26)33-16(12(21)
    3-4-14(22)23)20(9)8-11-7-
    18-10(2)19-15(11)17/h7,21
    H,3-6,8H2,1-2H3,(H,22,23)
    (H,27,28)(H2,17,18,19)(H2
    ,24,25,26);
    VGWJMSNWDAXPBE-UHFFFAOYSA-N    		 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(
    O)=O)sc2[C-](O)CCC(O)=O)c(N)n1; Cc1c(sc(
    [n+]1Cc2cnc(nc2N)C)[C-](CCC(=O)O)O)CCOP(
    =O)(O)OP(=O)(O)O    		 4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3 -ium-2-yl]-4-oxidanyl-butanoic acid;
    ThDP and decarboxylated 2-oxoglutarate adduct, covalent intermediate I, carboanion form
    37511
    TOH    		 2 C10 H8 O4 InChI=1S/C10H8O4/c11-8-4-
    2-1-3-7(8)5-6-9(12)10(13)
    14/h1-6,11H,(H,13,14);
    HMXOGGUFCBUALL-UHFFFAOYSA-N    		 OC(=O)C(=O)C=Cc1ccccc1O; c1ccc(c(c1)C=CC
    (=O)C(=O)O)O; OC(=O)C(=O)\C=C/c1ccccc1O;
    O=C(O)C(=O)/C=C\c1ccccc1O    		 (3E)-4-(2-HYDROXYPHENYL)-2-OXOBUT-3-ENOIC ACID
    37512
    TOI
    ZINC000584905760    		 8 C26 H35 N4 O16 P2 S InChI=1S/C26H34N4O16P2S/c
    1-12-18(7-9-44-48(42,43)4
    6-47(39,40)41)49-25(30(12
    )11-15-10-28-14(3)29-22(1
    5)27)26(38,8-6-19(31)32)1
    6-4-5-17(45-13(2)23(34)35
    )21(33)20(16)24(36)37/h4-
    5,10,16-17,20-21,33,38H,2
    ,6-9,11H2,1,3H3,(H7-,27,2
    8,29,31,32,34,35,36,37,39
    ,40,41,42,43)/p+1/t16-,17
    -,20+,21+,26-/m0/s1;
    AJVZCJMDQDMTBE-BLORIJLWSA-O    		 CC1=NC(=N)C(=CN1)C[n+]2c(C)c(CCO[P](O)(=
    O)O[P](O)(O)=O)sc2[C](O)(CCC(O)=O)[CH]3C
    =C[CH](OC(=C)C(O)=O)[CH](O)[CH]3C(O)=O;
    Cc1c(sc([n+]1CC2=CNC(=NC2=N)C)C(CCC(=O)O
    )(C3C=CC(C(C3C(=O)O)O)OC(=C)C(=O)O)O)CCO
    P(=O)(O)OP(=O)(O)O; [H]/N=C/1\C(=CNC(=N1
    )C)C[n+]2c(c(sc2[C@](CCC(=O)O)([C@H]3C=C
    [C@@H]([C@H]([C@@H]3C(=O)O)O)OC(=C)C(=O)
    O)O)CCOP(=O)(O)OP(=O)(O)O)C; CC1=NC(=N)C
    (=CN1)C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(O
    )=O)sc2[C@](O)(CCC(O)=O)[C@H]3C=C[C@H](O
    C(=C)C(O)=O)[C@@H](O)[C@@H]3C(O)=O    		 (1~{R},2~{S},5~{S},6~{S})-2-[(1~{S})-1-[3-[(4-azanylidene-2-methyl-1~{H}-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl (phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-1,4-bis(oxidanyl)-4-oxidanylidene-butyl]-6-oxidanyl-5-(3-oxid anyl-3-oxidanylidene-prop-1-en-2-yl)oxy-cyclohex-3-ene-1-carboxylic acid;
    ThDP, decarboxylated 2-oxoglutarate and isochorismate adduct, covalent intermediate II
    37513
    TOJ    		 2 C17 H18 N4 O3 S InChI=1S/C17H18N4O3S/c18-
    16-15(14(22)11-3-1-2-4-13
    (11)21(23)24)25-17(20-16)
    19-12-8-9-5-6-10(12)7-9/h
    1-4,9-10,12H,5-8,18H2,(H,
    19,20)/t9-,10+,12+/m0/s1;
    JRNXAQINDCOHGS-HOSYDEDBSA-N    		 Nc1nc(N[C@@H]2C[C@H]3CC[C@@H]2C3)sc1C(=O
    )c4ccccc4[N+]([O-])=O; c1cc(c(cc1)[N+](=
    O)[O-])C(=O)c2c(nc(s2)NC4C3CC(CC3)C4)N;
    c1ccc(c(c1)C(=O)c2c(nc(s2)N[C@@H]3C[C@H]
    4CC[C@@H]3C4)N)[N+](=O)[O-]; Nc1nc(N[CH]
    2C[CH]3CC[CH]2C3)sc1C(=O)c4ccccc4[N+]([O
    -])=O; c1ccc(c(c1)C(=O)c2c(nc(s2)NC3CC4C
    CC3C4)N)[N+](=O)[O-]    		 (4-amino-2-{[(1R,2R,4S)-bicyclo[2.2.1]heptan-2-yl]amino}-1,3-thiazol-5-yl)(2-nitrophenyl)methanone
    37514
    TOK
    CHEMBL2105738
    DB12415
    ZINC000006718442    		 4 C26 H32 N2 O InChI=1S/C26H32N2O/c1-25-
    13-11-18(29)15-17(25)7-8-
    19-20-9-10-24(26(20,2)14-
    12-21(19)25)28-16-27-22-5
    -3-4-6-23(22)28/h3-7,10,1
    6,18-21,29H,8-9,11-15H2,1
    -2H3/t18-,19-,20-,21-,25-
    ,26-/m0/s1;
    PAFKTGFSEFKSQG-PAASFTFBSA-N    		 C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C
    @]4([C@H]3CC=C4n5cnc6c5cccc6)C)O; CC12CC
    C(CC1=CCC3C2CCC4(C3CC=C4n5cnc6c5cccc6)C)
    O; n2c1ccccc1n(c2)C4=CCC5C6CC=C3CC(O)CCC
    3(C)C6CCC45C; C[C]12CC[CH](O)CC1=CC[CH]3
    [CH]2CC[C]4(C)[CH]3CC=C4n5cnc6ccccc56; C
    [C@]12CC[C@H](O)CC1=CC[C@@H]3[C@@H]2CC[C
    @@]4(C)[C@H]3CC=C4n5cnc6ccccc56    		 (3alpha,8alpha)-17-(1H-benzimidazol-1-yl)androsta-5,16-dien-3-ol
    37515
    TOL
    CHEMBL436
    DB02383
    ZINC000003780343    		 8 C16 H14 F3 N O3 S InChI=1S/C16H14F3NO3S/c1-
    20(8-13(21)22)15(24)11-5-
    3-4-10-9(11)6-7-12(23-2)1
    4(10)16(17,18)19/h3-7H,8H
    2,1-2H3,(H,21,22);
    LUBHDINQXIHVLS-UHFFFAOYSA-N    		 O=C(O)CN(C(=S)c2c1ccc(OC)c(c1ccc2)C(F)(F
    )F)C; CN(CC(=O)O)C(=S)c1cccc2c1ccc(c2C(F
    )(F)F)OC; COc1ccc2c(cccc2c1C(F)(F)F)C(=S
    )N(C)CC(O)=O    		 TOLRESTAT
    37516
    TOM
    DB08637
    ZINC000053683259    		 1 C11 H10 O4 InChI=1S/C11H10O4/c1-15-1
    0-5-3-2-4-8(10)6-7-9(12)1
    1(13)14/h2-7H,1H3,(H,13,1
    4)/b7-6-;
    QGTBUESLYPYXRT-SREVYHEPSA-N    		 COc1ccccc1\C=C/C(=O)C(O)=O; COc1ccccc1C=
    CC(=O)C(=O)O; COc1ccccc1C=CC(=O)C(O)=O;
    O=C(O)C(=O)/C=C\c1ccccc1OC    		 4-(2-METHOXYPHENYL)-2-OXOBUT-3-ENOIC ACID
    37517
    TON
    CHEMBL1236356
    ZINC000002030966    		 10 C18 H30 O3 InChI=1S/C18H30O3/c1-17(2
    ,3)14-18(4,5)15-6-8-16(9-
    7-15)21-13-12-20-11-10-19
    /h6-9,19H,10-14H2,1-5H3;
    LBCZOTMMGHGTPH-UHFFFAOYSA-N    		 CC(C)(C)CC(C)(C)c1ccc(OCCOCCO)cc1; CC(C)
    (C)CC(C)(C)c1ccc(cc1)OCCOCCO; O(c1ccc(cc
    1)C(C)(C)CC(C)(C)C)CCOCCO    		 2-{2-[4-(1,1,3,3-TETRAMETHYLBUTYL)PHENOXY]ETHOXY}ETHANOL
    37518
    TOO    		 2 C61 H81 N13 O7 InChI=1S/C61H81N13O7/c1-4
    1(63-2)59(77)68-56(43-15-
    5-3-6-16-43)61(79)73-37-4
    5(36-51(73)60(78)67-50-22
    -11-17-42-14-9-10-21-49(4
    2)50)66-52(75)39-80-35-34
    -71-32-30-70(31-33-71)28-
    13-23-53(76)72-29-12-18-4
    6(38-72)74-58-54(57(62)64
    -40-65-58)55(69-74)44-24-
    26-48(27-25-44)81-47-19-7
    -4-8-20-47/h4,7-10,14,19-
    21,24-27,40-41,43,45-46,5
    0-51,56,63H,3,5-6,11-13,1
    5-18,22-23,28-39H2,1-2H3,
    (H,66,75)(H,67,78)(H,68,7
    7)(H2,62,64,65)/t41-,45-,
    46-,50-,51+,56+/m1/s1;
    MKXQZCQDUWOBHO-HQIJTTTJSA-N    		 CC(NC)C(=O)NC(C1CCCCC1)C(=O)N1CC(CC1C(=O
    )NC1CCCc2ccccc21)NC(=O)COCCN1CCN(CC1)CCC
    C(=O)N1CCCC(C1)n1nc(c2c(N)ncnc21)c1ccc(O
    c2ccccc2)cc1; CC(C(=O)NC(C1CCCCC1)C(=O)N
    2CC(CC2C(=O)NC3CCCc4c3cccc4)NC(=O)COCCN5
    CCN(CC5)CCCC(=O)N6CCCC(C6)n7c8c(c(n7)c9c
    cc(cc9)Oc1ccccc1)c(ncn8)N)NC; C[C@@H](C(
    =O)N[C@@H](C1CCCCC1)C(=O)N2C[C@H](C[C@H]
    2C(=O)N[C@@H]3CCCc4c3cccc4)NC(=O)COCCN5C
    CN(CC5)CCCC(=O)N6CCC[C@H](C6)n7c8c(c(n7)
    c9ccc(cc9)Oc1ccccc1)c(ncn8)N)NC; CN[CH](
    C)C(=O)N[CH](C1CCCCC1)C(=O)N2C[CH](C[CH]
    2C(=O)N[CH]3CCCc4ccccc34)NC(=O)COCCN5CCN
    (CCCC(=O)N6CCC[CH](C6)n7nc(c8ccc(Oc9cccc
    c9)cc8)c%10c(N)ncnc7%10)CC5; CN[C@H](C)C
    (=O)N[C@@H](C1CCCCC1)C(=O)N2C[C@@H](C[C@
    H]2C(=O)N[C@@H]3CCCc4ccccc34)NC(=O)COCCN
    5CCN(CCCC(=O)N6CCC[C@H](C6)n7nc(c8ccc(Oc
    9ccccc9)cc8)c%10c(N)ncnc7%10)CC5    		 (4S)-4-[2-(2-{4-[(2E)-4-{(3R)-3-[4-amino-3-(4-phenoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl}-4-oxobut-2-en-1-yl]piperazin-1-yl}ethoxy)acetamido]-1-{(2S)-2-cyclohexyl-2-[(N-methyl-L-alanyl)amino]acetyl}-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]-L-prolinamide bound form
    37519
    TOP
    CHEMBL22
    DB00440
    ZINC000006627681    		 58 C14 H18 N4 O3 InChI=1S/C14H18N4O3/c1-19
    -10-5-8(6-11(20-2)12(10)2
    1-3)4-9-7-17-14(16)18-13(
    9)15/h5-7H,4H2,1-3H3,(H4,
    15,16,17,18);
    IEDVJHCEMCRBQM-UHFFFAOYSA-N    		 COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC; COc1cc(
    cc(c1OC)OC)Cc2cnc(nc2N)N; n1c(N)c(cnc1N)
    Cc2cc(OC)c(OC)c(OC)c2    		 TRIMETHOPRIM
    37520
    TOQ
    ZINC000098209457    		 0 C11 H12 N2 O4 InChI=1S/C11H12N2O4/c12-7
    (11(16)17)3-5-4-13-9-6(5)
    1-2-8(14)10(9)15/h1-2,4,7
    ,13-15H,3,12H2,(H,16,17)/
    t7-/m0/s1;
    NKLKDDZIKAVXNO-ZETCQYMHSA-N    		 c1cc(c(c2c1c(c[nH]2)CC(C(=O)O)N)O)O; N[C
    H](Cc1c[nH]c2c(O)c(O)ccc12)C(O)=O; N[C@@
    H](Cc1c[nH]c2c(O)c(O)ccc12)C(O)=O; c1cc(
    c(c2c1c(c[nH]2)C[C@@H](C(=O)O)N)O)O; O=C
    (O)C(N)Cc2c1ccc(O)c(O)c1nc2    		 6,7-dihydroxy-L-tryptophan
    37521
    TOR
    CHEMBL220492
    DB00273
    ZINC000095616603    		 8 C12 H21 N O8 S InChI=1S/C12H21NO8S/c1-10
    (2)18-7-5-16-12(6-17-22(1
    3,14)15)9(8(7)19-10)20-11
    (3,4)21-12/h7-9H,5-6H2,1-
    4H3,(H2,13,14,15)/t7-,8-,
    9+,12+/m1/s1;
    KJADKKWYZYXHBB-XBWDGYHZSA-N    		 CC1(OC2COC3(C(C2O1)OC(O3)(C)C)COS(=O)(=O
    )N)C; O=S(=O)(OCC23OCC1OC(OC1C3OC(O2)(C)
    C)(C)C)N; CC1(C)O[C@@H]2CO[C@@]3(CO[S](N
    )(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1; CC1(O[
    C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)
    C)COS(=O)(=O)N)C; CC1(C)O[CH]2CO[C]3(CO[
    S](N)(=O)=O)OC(C)(C)O[CH]3[CH]2O1    		 [(3aS,5aR,8aR,8bS)-2,2,7,7-tetramethyltetrahydro-3aH-bis[1,3]dioxolo[4,5-b:4',5'-d]pyran-3a-yl]methyl sulfamate;
    topiramate
    37522
    TOS    		 0 C7 H8 O2 S InChI=1S/C7H8O2S/c1-6-2-4
    -7(5-3-6)10(8)9/h2-5H,1H3
    ,(H,8,9);
    FXJVNINSOKCNJP-UHFFFAOYSA-N    		 Cc1ccc(cc1)[S](O)=O; Cc1ccc(cc1)S(=O)O;
    Cc1ccc(cc1)[S@@](=O)O; O=S(O)c1ccc(cc1)C    		 P-SULFINOTOLUENE
    37523
    TOT
    ZINC000087520179    		 0 C49 H58 N6 S2 InChI=1S/C49H58N6S2/c1-50
    -44-22-11-13-24-46(44)56-
    48(50)36-38-26-30-52(42-2
    0-9-7-18-40(38)42)28-15-3
    2-54(3,4)34-17-35-55(5,6)
    33-16-29-53-31-27-39(41-1
    9-8-10-21-43(41)53)37-49-
    51(2)45-23-12-14-25-47(45
    )57-49/h7-14,18-27,30-31,
    36-37H,15-17,28-29,32-35H
    2,1-6H3/q+4;
    RUIOCPBCVXVVMB-UHFFFAOYSA-N    		 S\1c8ccccc8N(C/1=C\c3c2c(cccc2)[n+](cc3)
    CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]5c4c(cc
    cc4)c(cc5)\C=C7/Sc6ccccc6N7C)C; CN1\C(Sc
    2ccccc12)=C\c3cc[n+](CCC[N+](C)(C)CCC[N+
    ](C)(C)CCC[n+]4ccc(/C=C/5Sc6ccccc6N/5C)c
    7ccccc47)c8ccccc38; CN1C(Sc2ccccc12)=Cc3
    cc[n+](CCC[N+](C)(C)CCC[N+](C)(C)CCC[n+]
    4ccc(C=C5Sc6ccccc6N5C)c7ccccc47)c8ccccc3
    8; CN1c2ccccc2SC1=Cc3cc[n+](c4c3cccc4)CC
    C[N+](C)(C)CCC[N+](C)(C)CCC[n+]5ccc(c6c5
    cccc6)C=C7N(c8ccccc8S7)C; CN1/C(=C/c2c3c
    ([n+](cc2)CCC[N+](CCC[N+](CCC[n+]4c5c(c(
    cc4)/C=C/6\Sc7c(cccc7)N6C)cccc5)(C)C)(C)
    C)cccc3)/Sc8c1cccc8    		 1,1-(4,4,8,8-TETRAMETHYL-4,8-DIAZAUNDECAMETHYLENE)-BIS-4-3-METHYL-2,3-DIHYDRO-(BENZO-1,3-THIAZOLE)-2-METHYLIDENE)-QUINOLINIUM
    37524
    TOU
    CHEMBL260876
    ZINC000008437745    		 7 C H4 N2 S InChI=1S/CH4N2S/c2-1(3)4/
    h(H4,2,3,4);
    UMGDCJDMYOKAJW-UHFFFAOYSA-N    		 C(=S)(N)N; NC(N)=S; S=C(N)N THIOUREA
    37525
    TOV
    CHEMBL5188250    		 4 C24 H20 F N5 O3 S InChI=1S/C24H20FN5O3S/c1-
    13(31)27-20-11-15(8-9-26-
    20)22-21(29-24(30-22)34-2
    )14-4-3-5-16(10-14)28-23(
    33)18-12-17(32)6-7-19(18)
    25/h3-12,32H,1-2H3,(H,28,
    33)(H,29,30)(H,26,27,31);
    UEOPDLSNUIJOSR-UHFFFAOYSA-N    		 CC(=O)Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(
    c3)NC(=O)c4cc(ccc4F)O; O=C(c1cc(ccc1F)O)
    Nc4cccc(c3c(c2cc(NC(C)=O)ncc2)nc(n3)SC)c
    4; CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cc
    cc(NC(=O)c4cc(O)ccc4F)c3    		 N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-fluoro-5-hydroxybenzamide
    37526
    TOW
    CHEMBL5086019    		 1 C12 H14 Cl N3 O2 InChI=1S/C12H14ClN3O2/c1-
    15(2)11-9-4-3-8(13)7-10(9
    )16(5-6-17)12(18)14-11/h3
    -4,7,17H,5-6H2,1-2H3;
    FJRUQGUWEHZXSI-UHFFFAOYSA-N    		 CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)CCO; CN(C)
    C1=NC(=O)N(CCO)c2cc(Cl)ccc12    		 7-chloranyl-4-(dimethylamino)-1-(2-hydroxyethyl)quinazolin-2-one
    37527
    TOX
    DB08638
    ZINC000098209458    		 0 C11 H12 N2 O4 InChI=1S/C11H12N2O4/c12-9
    (11(14)15)5-7-6-13(17-16)
    10-4-2-1-3-8(7)10/h1-4,6,
    9,16H,5,12H2,(H,14,15)/t9
    -/m0/s1;
    STOHYHPMXPRWTJ-VIFPVBQESA-N    		 c1ccc2c(c1)c(cn2OO)CC(C(=O)O)N; N[C@@H](
    Cc1cn(OO)c2ccccc12)C(O)=O; O=C(O)C(N)Cc2
    c1ccccc1n(OO)c2; c1ccc2c(c1)c(cn2OO)C[C@
    @H](C(=O)O)N; N[CH](Cc1cn(OO)c2ccccc12)C
    (O)=O    		 1-hydroperoxy-L-tryptophan
    37528
    TOY
    CHEMBL1747
    DB00684
    ZINC000008214692    		 24 C18 H37 N5 O9 InChI=1S/C18H37N5O9/c19-3
    -9-8(25)2-7(22)17(29-9)31
    -15-5(20)1-6(21)16(14(15)
    28)32-18-13(27)11(23)12(2
    6)10(4-24)30-18/h5-18,24-
    28H,1-4,19-23H2/t5-,6+,7+
    ,8-,9+,10+,11-,12+,13+,14
    -,15+,16-,17+,18+/m0/s1;
    NLVFBUXFDBBNBW-PBSUHMDJSA-N    		 NC[CH]1O[CH](O[CH]2[CH](N)C[CH](N)[CH](O
    [CH]3O[CH](CO)[CH](O)[CH](N)[CH]3O)[CH]2
    O)[CH](N)C[CH]1O; O(C2C(O)C(OC1OC(CN)C(O
    )CC1N)C(N)CC2N)C3OC(C(O)C(N)C3O)CO; C1[C
    @@H]([C@H]([C@@H]([C@H]([C@@H]1N)O[C@@H]
    2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O
    )O[C@@H]3[C@@H](C[C@@H]([C@H](O3)CN)O)N)
    N; C1C(C(C(C(C1N)OC2C(C(C(C(O2)CO)O)N)O)
    O)OC3C(CC(C(O3)CN)O)N)N; NC[C@H]1O[C@H](
    O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3
    O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]
    2O)[C@H](N)C[C@@H]1O    		 TOBRAMYCIN;
    4-AMINO-2-[4,6-DIAMINO-3-(3-AMINO-6-AMINOMETHYL-5-HYDROXY-TETRAHYDRO-PYRAN-2-YLOXY)-2-HYDROXY-CYCLOHEXYLOXY]-6-HYDROXYMETHYL-TETRAHYDRO-PYRAN-3,5-DIOL
    37529
    TOZ    		 0 C8 H7 N3 O3 S InChI=1S/C8H7N3O3S/c9-1-6
    -10-5(3-15-6)7-11-4(2-14-
    7)8(12)13/h2-3H,1,9H2,(H,
    12,13);
    PULCVIHVEVCGJR-UHFFFAOYSA-N    		 NCc1scc(n1)c2occ(n2)C(O)=O; c1c(nc(o1)c2
    csc(n2)CN)C(=O)O    		 2-[2-(aminomethyl)-1,3-thiazol-4-yl]-1,3-oxazole-4-carboxylic acid
    37530
    TP0
    CHEMBL629
    DB00321
    ZINC000000968257    		 4 C20 H23 N InChI=1S/C20H23N/c1-21(2)
    15-7-12-20-18-10-5-3-8-16
    (18)13-14-17-9-4-6-11-19(
    17)20/h3-6,8-12H,7,13-15H
    2,1-2H3;
    KRMDCWKBEZIMAB-UHFFFAOYSA-N    		 CN(C)CCC=C1c2ccccc2CCc3ccccc13; c3cc2c(/
    C(c1c(cccc1)CC2)=C/CCN(C)C)cc3; CN(C)CCC
    =C1c2ccccc2CCc3c1cccc3    		 Amitriptyline;
    3-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-ylidene)-N,N-dimethylpropan-1-amine
    37531
    TP1
    ZINC000033508844    		 0 C12 H18 N4 O5 InChI=1S/C12H18N4O5/c1-8-
    5-16(12(21)14-11(8)20)6-9
    (17)15(4-3-13-2)7-10(18)1
    9/h5,13H,3-4,6-7H2,1-2H3,
    (H,18,19)(H,14,20,21);
    ZKSFEIQNOYBLHG-UHFFFAOYSA-N    		 O=C(N(CC(=O)O)CCNC)CN1C=C(C(=O)NC1=O)C;
    CC1=CN(C(=O)NC1=O)CC(=O)N(CCNC)CC(=O)O;
    CNCCN(CC(O)=O)C(=O)CN1C=C(C)C(=O)NC1=O    		 2-(METHYLAMINO)-ETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE
    37532
    TP2
    DB03818
    ZINC000005889105    		 4 C14 H20 N2 O3 S2 InChI=1S/C14H20N2O3S2/c1-
    11-4-6-12(7-5-11)21(18,19
    )16-9-2-3-13(16)14(17)15-
    8-10-20/h4-7,13,20H,2-3,8
    -10H2,1H3,(H,15,17)/t13-/
    m1/s1;
    NWUYDTGYTUQMDG-CYBMUJFWSA-N    		 Cc1ccc(cc1)[S](=O)(=O)N2CCC[C@@H]2C(=O)N
    CCS; O=C(NCCS)C2N(S(=O)(=O)c1ccc(cc1)C)C
    CC2; Cc1ccc(cc1)S(=O)(=O)N2CCCC2C(=O)NCC
    S; Cc1ccc(cc1)S(=O)(=O)[N@]2CCC[C@@H]2C(
    =O)NCCS; Cc1ccc(cc1)[S](=O)(=O)N2CCC[CH]
    2C(=O)NCCS    		 N-[TOSYL-D-PROLINYL]AMINO-ETHANETHIOL
    37533
    TP3
    CHEMBL325414
    DB04503
    ZINC000003870988    		 2 C17 H20 N2 O9 S InChI=1S/C17H20N2O9S/c20-
    14(21)8-7-12(16(23)24)18-
    15(22)10-3-5-11(6-4-10)29
    (27,28)19-9-1-2-13(19)17(
    25)26/h3-6,12-13H,1-2,7-9
    H2,(H,18,22)(H,20,21)(H,2
    3,24)(H,25,26)/t12-,13+/m
    0/s1;
    NDDOUBGQRWFVQM-QWHCGFSZSA-N    		 c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)S(
    =O)(=O)[N@]2CCC[C@@H]2C(=O)O; OC(=O)CC[C
    H](NC(=O)c1ccc(cc1)[S](=O)(=O)N2CCC[CH]2
    C(O)=O)C(O)=O; OC(=O)CC[C@H](NC(=O)c1ccc
    (cc1)[S](=O)(=O)N2CCC[C@@H]2C(O)=O)C(O)=
    O; O=C(O)C2N(S(=O)(=O)c1ccc(C(=O)NC(C(=O
    )O)CCC(=O)O)cc1)CCC2; c1cc(ccc1C(=O)NC(C
    CC(=O)O)C(=O)O)S(=O)(=O)N2CCCC2C(=O)O    		 4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINE;
    SP-722
    37534
    TP4
    CHEMBL418875
    DB03558
    ZINC000003874330    		 2 C20 H25 N3 O10 S InChI=1S/C20H25N3O10S/c24
    -16(25)8-7-14(20(30)31)22
    -18(28)12-3-5-13(6-4-12)3
    4(32,33)23-11-1-2-15(23)1
    9(29)21-10-9-17(26)27/h3-
    6,14-15H,1-2,7-11H2,(H,21
    ,29)(H,22,28)(H,24,25)(H,
    26,27)(H,30,31)/t14-,15+/
    m0/s1;
    SRAHBOKVSSZEHQ-LSDHHAIUSA-N    		 O=C(NCCC(=O)O)C2N(S(=O)(=O)c1ccc(C(=O)NC
    (C(=O)O)CCC(=O)O)cc1)CCC2; c1cc(ccc1C(=O
    )NC(CCC(=O)O)C(=O)O)S(=O)(=O)N2CCCC2C(=O
    )NCCC(=O)O; OC(=O)CCNC(=O)[CH]1CCCN1[S](
    =O)(=O)c2ccc(cc2)C(=O)N[CH](CCC(O)=O)C(O
    )=O; OC(=O)CCNC(=O)[C@H]1CCCN1[S](=O)(=O
    )c2ccc(cc2)C(=O)N[C@@H](CCC(O)=O)C(O)=O;
    c1cc(ccc1C(=O)N[C@@H](CCC(=O)O)C(=O)O)S
    (=O)(=O)[N@]2CCC[C@@H]2C(=O)NCCC(=O)O    		 N-[4-[[GLUTAMIC ACID]-CARBONYL]-BENZENE-SULFONYL-D-PROLINYL]-3-AMINO-PROPANOIC ACID;
    SP-876
    37535
    TP5
    ZINC000000161834    		 5 C5 H6 N2 S InChI=1S/C5H6N2S/c6-5(7)4
    -1-2-8-3-4/h1-3H,(H3,6,7);
    JKCKRNYECSTMLV-UHFFFAOYSA-N    		 [H]/N=C(\c1ccsc1)/N; [N@H]=C(N)c1ccsc1;
    [H]N=C(c1ccsc1)N; NC(=N)c1cscc1    		 THIOPHENE-3-CARBOXIMIDAMIDE
    37536
    TP6
    ZINC000036748846    		 10 C15 H25 N4 O11 P InChI=1S/C15H25N4O11P/c20
    -7-9(22)11(23)8(21)6-19-1
    2-10(13(24)17-14(25)16-12
    )18(15(19)26)4-2-1-3-5-30
    -31(27,28)29/h8-9,11,20-2
    3H,1-7H2,(H2,27,28,29)(H2
    ,16,17,24,25)/t8-,9-,11+/
    m1/s1;
    LVMWQWUPWMYMKX-KKZNHRDASA-N    		 C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@
    @H]([C@@H](CO)O)O)O)CCOP(=O)(O)O; OC[CH]
    (O)[CH](O)[CH](O)CN1C(=O)N(CCCCCO[P](O)(
    O)=O)C2=C1NC(=O)NC2=O; O=C1C2=C(NC(=O)N1
    )N(C(=O)N2CCCCCOP(=O)(O)O)CC(O)C(O)C(O)C
    O; C(CCN1C2=C(NC(=O)NC2=O)N(C1=O)CC(C(C(
    CO)O)O)O)CCOP(=O)(O)O; OC[C@@H](O)[C@@H]
    (O)[C@H](O)CN1C(=O)N(CCCCCO[P](O)(O)=O)C
    2=C1NC(=O)NC2=O    		 3-(1,3,7-TRIHYDRO-9-D-RIBITYL-2,6,8-PURINETRIONE-7-YL) 1-PHOSPHATE
    37537
    TP7
    ZINC000003869535    		 189 C11 H22 N O7 P S InChI=1S/C11H22NO7PS/c1-8
    (19-20(16,17)18)10(11(14)
    15)12-9(13)6-4-2-3-5-7-21
    /h8,10,21H,2-7H2,1H3,(H,1
    2,13)(H,14,15)(H2,16,17,1
    8)/t8-,10+/m1/s1;
    JBJSVEVEEGOEBZ-SCZZXKLOSA-N    		 C[C@H]([C@@H](C(=O)O)NC(=O)CCCCCCS)OP(=O
    )(O)O; CC(C(C(=O)O)NC(=O)CCCCCCS)OP(=O)(
    O)O; C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CC
    CCCCS)C(O)=O; C[CH](O[P](O)(O)=O)[CH](NC
    (=O)CCCCCCS)C(O)=O    		 Coenzyme B;
    7-MERCAPTOHEPTANOYLTHREONINEPHOSPHATE
    37538
    TP8    		 2 C15 H21 N4 O12 P3 S InChI=1S/C15H23N4O12P3S/c
    1-9-13(4-6-30-34(27,28)31
    -33(24,25)26)35-15(12(20)
    3-5-29-32(21,22)23)19(9)8
    -11-7-17-10(2)18-14(11)16
    /h3,7,11,16H,4-6,8H2,1-2H
    3,(H5-,20,21,22,23,24,25,
    26,27,28)/p-2/b12-3-,16-1
    4+;
    IYJJFPCOWJABBY-AOCMNYQTSA-L    		 CC1=NC(=N)[C@@H](C[n+]2c(C)c(CCO[P]([O-]
    )(=O)O[P](O)([O-])=O)sc2\C(O)=C\CO[P](O)
    ([O-])=O)C=N1; [H]/N=C/1\[C@H](C=NC(=N1)
    C)C[n+]2c(c(sc2/C(=C/CO[P@](=O)(O)[O-])/
    O)CCO[P@](=O)([O-])O[P@@](=O)(O)[O-])C;
    CC1=NC(=N)[CH](C[n+]2c(C)c(CCO[P]([O-])(
    =O)O[P](O)([O-])=O)sc2C(O)=CCO[P](O)([O-
    ])=O)C=N1; [H]N=C1C(C=NC(=N1)C)C[n+]2c(c
    (sc2C(=CCOP(=O)(O)[O-])O)CCOP(=O)([O-])O
    P(=O)(O)[O-])C    		 5-(2-{[HYDROXY(PHOSPHONOOXY)PHOSPHORYL]OXY}ETHYL)-2-[(1Z)-1-HYDROXY-3-(PHOSPHONOOXY)PROP-1-EN-1-YL]-3-{[(4Z)-4-IMINO-2- METHYL-4,5-DIHYDROPYRIMIDIN-5-YL]METHYL}-4-METHYL-1,3-THIAZOL-3-IUM;
    PUTATIVE ENOL(ATE)-THDP REACTION INTERMEDIATE
    37539
    TP9    		 23 C11 H18 N4 O7 P2 S InChI=1S/C11H20N4O7P2S/c1
    -7(13-5-9-6-14-8(2)15-11(
    9)12)10(25)3-4-21-24(19,2
    0)22-23(16,17)18/h6,13,25
    H,3-5H2,1-2H3,(H,19,20)(H
    2,12,14,15)(H2,16,17,18)/
    p-2/b10-7-;
    WTQDUFKDQLXDPH-YFHOEESVSA-L    		 Cc1ncc(c(n1)N)CN/C(=C(/CCO[P@](=O)([O-])
    O[P@@](=O)(O)[O-])\S)/C; CC(NCc1cnc(C)nc
    1N)=C(S)CCO[P]([O-])(=O)O[P](O)([O-])=O;
    CC(/NCc1cnc(C)nc1N)=C(/S)CCO[P]([O-])(=
    O)O[P](O)([O-])=O; Cc1ncc(c(n1)N)CNC(=C(
    CCOP(=O)([O-])OP(=O)(O)[O-])S)C    		 (3Z)-4-{[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]AMINO}-3-MERCAPTOPENT-3-EN-1-YL TRIHYDROGEN DIPHOSPHATE
    37540
    TPA    		 2 C9 H12 N InChI=1S/C9H11N/c10-9-6-8
    (9)7-4-2-1-3-5-7/h1-5,8-9
    H,6,10H2/p+1/t8-,9+/m1/s1;
    AELCINSCMGFISI-BDAKNGLRSA-O    		 c1ccc(cc1)C2CC2[NH3+]; [NH3+][CH]1C[CH]1
    c2ccccc2; c1ccc(cc1)[C@H]2C[C@@H]2[NH3+]
    ; c1cccc(c1)C2CC2[NH3+]; [NH3+][C@H]1C[C
    @@H]1c2ccccc2    		 TRANS-2-PHENYLCYCLOPROPYLAMINE
    37541
    TPB
    CHEMBL70663
    DB08639
    ZINC000000007761    		 1 C20 H19 N5 InChI=1S/C20H19N5/c1-13-1
    0-14(2)19(15(3)11-13)24-1
    8-8-9-22-20(25-18)23-17-6
    -4-16(12-21)5-7-17/h4-11H
    ,1-3H3,(H2,22,23,24,25);
    ILAYIAGXTHKHNT-UHFFFAOYSA-N    		 Cc1cc(C)c(Nc2ccnc(Nc3ccc(cc3)C#N)n2)c(C)
    c1; N#Cc1ccc(cc1)Nc2nc(ccn2)Nc3c(cc(cc3C
    )C)C; Cc1cc(c(c(c1)C)Nc2ccnc(n2)Nc3ccc(c
    c3)C#N)C    		 4-[4-(2,4,6-TRIMETHYL-PHENYLAMINO)-PYRIMIDIN-2-YLAMINO]-BENZONITRILE
    37542
    TPC    		 0 C9 H14 N3 O6 P S InChI=1S/C9H14N3O6PS/c10-
    7-1-2-12(9(14)11-7)8-3-5(
    13)6(18-8)4-20-19(15,16)1
    7/h1-2,5-6,8,13H,3-4H2,(H
    2,10,11,14)(H2,15,16,17)/
    t5-,6+,8+/m0/s1;
    MECRPJIAIGIPSF-SHYZEUOFSA-N    		 C1C(C(OC1N2C=CC(=NC2=O)N)CSP(=O)(O)O)O;
    C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)CS
    P(=O)(O)O)O; NC1=NC(=O)N(C=C1)[CH]2C[CH]
    (O)[CH](CS[P](O)(O)=O)O2; NC1=NC(=O)N(C=
    C1)[C@H]2C[C@H](O)[C@@H](CS[P](O)(O)=O)O
    2; O=P(O)(O)SCC2OC(N1C(=O)N=C(N)C=C1)CC2
    O    		 5'-THIO-2'-DEOXY-CYTOSINE PHOSPHONIC ACID
    37543
    TPD
    DB02986
    ZINC000002047847    		 1 C9 H10 N2 O4 S4 InChI=1S/C9H10N2O4S4/c10-
    18(12,13)8-3-4-9(17-8)19(
    14,15)11-6-7-2-1-5-16-7/h
    1-5,11H,6H2,(H2,10,12,13);
    STOTVDLYLKWVJB-UHFFFAOYSA-N    		 c1cc(sc1)CNS(=O)(=O)c2ccc(s2)S(=O)(=O)N;
    N[S](=O)(=O)c1sc(cc1)[S](=O)(=O)NCc2scc
    c2; O=S(=O)(c1sc(cc1)S(=O)(=O)NCc2sccc2)
    N    		 N-(2-THIENYLMETHYL)-2,5-THIOPHENEDISULFONAMIDE
    37544
    TPE
    ZINC000058655548    		 2 C18 H22 N2 O12 P2 InChI=1S/C18H22N2O12P2/c1
    -11-9-20(18(23)19-17(11)2
    2)16-8-14(29-12(2)21)15(3
    0-16)10-28-33(24,25)32-34
    (26,27)31-13-6-4-3-5-7-13
    /h3-7,9,14-16H,8,10H2,1-2
    H3,(H,24,25)(H,26,27)(H,1
    9,22,23)/t14-,15+,16+/m0/
    s1;
    FBXZTUIVKSOQAY-ARFHVFGLSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CO[P@@](=O)(O)O[P@@](=O)(O)Oc3ccccc3)OC
    (=O)C; CC(=O)O[CH]1C[CH](O[CH]1CO[P](O)(
    =O)O[P](O)(=O)Oc2ccccc2)N3C=C(C)C(=O)NC3
    =O; CC(=O)O[C@H]1C[C@@H](O[C@@H]1CO[P@](
    O)(=O)O[P@](O)(=O)Oc2ccccc2)N3C=C(C)C(=O
    )NC3=O; O=P(O)(Oc1ccccc1)OP(=O)(O)OCC3OC
    (N2C(=O)NC(=O)C(=C2)C)CC3OC(=O)C; CC1=CN
    (C(=O)NC1=O)C2CC(C(O2)COP(=O)(O)OP(=O)(O
    )Oc3ccccc3)OC(=O)C    		 3'-O-ACETYLTHYMIDINE-(5' DIPHOSPHATE PHENYL ESTER)
    37545
    TPF
    CHEMBL106
    DB00196
    ZINC000000004009    		 28 C13 H12 F2 N6 O InChI=1S/C13H12F2N6O/c14-
    10-1-2-11(12(15)3-10)13(2
    2,4-20-8-16-6-18-20)5-21-
    9-17-7-19-21/h1-3,6-9,22H
    ,4-5H2;
    RFHAOTPXVQNOHP-UHFFFAOYSA-N    		 Fc1ccc(c(F)c1)C(O)(Cn2ncnc2)Cn3ncnc3; OC
    (Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F; c1cc(c
    (cc1F)F)C(Cn2cncn2)(Cn3cncn3)O    		 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL;
    FLUCONAZOLE;
    ALPHA-(2,4-DIFLUOROPHENYL)-ALPHA-(1H-1,2,4-TRIAZOLE-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL;
    ELAZOR;
    TRIFLUCAN;
    BIOZOLENE
    37546
    TPG
    ZINC000263620922    		 1 C23 H35 N10 O18 P3 InChI=1S/C23H35N10O18P3/c
    1-30(2)23-27-17-11(19(39)
    29-23)31(3)7-33(17)21-15(
    37)13(35)9(49-21)5-47-53(
    42,43)51-54(44,45)50-52(4
    0,41)46-4-8-12(34)14(36)2
    0(48-8)32-6-25-10-16(32)2
    6-22(24)28-18(10)38/h6,8-
    9,12-15,20-21,34-37H,4-5,
    7H2,1-3H3,(H,40,41)(H,42,
    43)(H,44,45)(H,27,29,39)(
    H3,24,26,28,38)/t8-,9-,12
    -,13-,14-,15-,20-,21-/m1/
    s1;
    QBEUSSFUVVPDGT-NAGRZYTCSA-N    		 CN(C)C1=NC2=C(N(C)CN2[CH]3O[CH](CO[P](O)
    (=O)O[P](O)(=O)O[P](O)(=O)OC[CH]4O[CH]([
    CH](O)[CH]4O)n5cnc6C(=O)NC(=Nc56)N)[CH](
    O)[CH]3O)C(=O)N1; CN1CN(C2=C1C(=O)NC(=N2
    )N(C)C)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(
    =O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)O
    )O)O)O; CN(C)C1=NC2=C(N(C)CN2[C@@H]3O[C@
    H](CO[P@@](O)(=O)O[P@](O)(=O)O[P@](O)(=O
    )OC[C@H]4O[C@H]([C@H](O)[C@@H]4O)n5cnc6C
    (=O)NC(=Nc56)N)[C@@H](O)[C@H]3O)C(=O)N1;
    CN1CN(C2=C1C(=O)NC(=N2)N(C)C)[C@H]3[C@@
    H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=
    O)(O)O[P@@](=O)(O)OC[C@@H]4[C@H]([C@H]([
    C@@H](O4)n5cnc6c5N=C(NC6=O)N)O)O)O)O    		 2,2,7-TRIMETHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-GUANOSINE
    37547
    TPH    		 0 C9 H13 N O2 InChI=1/C9H13NO2/c10-8(9(
    11)12)6-7-4-2-1-3-5-7/h1-
    5,8-9,11-12H,6,10H2/t8-/m
    0/s1;
    IFTWVTAUEXLCHB-QMMMGPOBBQ    		 N[C@@H](Cc1ccccc1)C(O)O; c1ccc(cc1)CC(C(
    O)O)N; c1ccc(cc1)C[C@@H](C(O)O)N; N[CH](
    Cc1ccccc1)C(O)O; OC(O)C(N)Cc1ccccc1    		 2-AMINO-3-PHENYL-PROPANE-1,1-DIOL GROUP
    37548
    TPI
    DB03714
    ZINC000002047328    		 1 C17 H17 F2 N2 O7 P InChI=1S/C17H17F2N2O7P/c1
    8-17(19,29(26,27)28)12-4-
    3-9-7-11(2-1-10(9)8-12)16
    (25)21-13(15(20)24)5-6-14
    (22)23/h1-4,7-8,13H,5-6H2
    ,(H2,20,24)(H,21,25)(H,22
    ,23)(H2,26,27,28)/t13-/m0
    /s1;
    OWWCIKSGGKYNHT-ZDUSSCGKSA-N    		 NC(=O)[CH](CCC(O)=O)NC(=O)c1ccc2cc(ccc2c
    1)C(F)(F)[P](O)(O)=O; c1cc(cc2c1cc(cc2)C
    (F)(F)P(=O)(O)O)C(=O)N[C@@H](CCC(=O)O)C(
    =O)N; NC(=O)[C@H](CCC(O)=O)NC(=O)c1ccc2c
    c(ccc2c1)C(F)(F)[P](O)(O)=O; O=C(N)C(NC(
    =O)c1ccc2c(c1)ccc(c2)C(F)(F)P(=O)(O)O)CC
    C(=O)O; c1cc(cc2c1cc(cc2)C(F)(F)P(=O)(O)
    O)C(=O)NC(CCC(=O)O)C(=O)N    		 4-CARBAMOYL-4-{[6-(DIFLUORO-PHOSPHONO-METHYL)-NAPHTHALENE-2-CARBONYL]-AMINO}-BUTYRIC ACID
    37549
    TPJ    		 0 C9 H17 N O2 InChI=1S/C9H17NO2/c1-9(2,
    3)7-5-4-6(10-7)8(11)12/h6
    -7,10H,4-5H2,1-3H3,(H,11,
    12)/t6-,7+/m0/s1;
    ARIXRQYKVWBGSB-NKWVEPMBSA-N    		 CC(C)(C)[C@H]1CC[C@H](N1)C(O)=O; O=C(O)C
    1NC(C(C)(C)C)CC1; CC(C)(C)C1CCC(N1)C(=O)
    O; CC(C)(C)[C@H]1CC[C@H](N1)C(=O)O; CC(C
    )(C)[CH]1CC[CH](N1)C(O)=O    		 (5R)-5-tert-butyl-L-proline
    37550
    TPK    		 0 C6 H13 N O2 InChI=1S/C6H13NO2/c8-4-6(
    9)5-2-1-3-7-5/h5-9H,1-4H2
    /t5-,6-/m0/s1;
    ABWTVUOTCCJBBM-WDSKDSINSA-N    		 OC[CH](O)[CH]1CCCN1; C1CC(NC1)C(CO)O; OC
    [C@H](O)[C@@H]1CCCN1; C1C[C@H](NC1)[C@H]
    (CO)O; C(O)(CO)C1CCCN1    		 (1R)-1-[(2S)-pyrrolidin-2-yl]ethane-1,2-diol
    37551
    TPL
    CHEMBL1222398
    DB04236
    ZINC000000403176    		 0 C11 H14 N2 O InChI=1S/C11H14N2O/c12-9(
    7-14)5-8-6-13-11-4-2-1-3-
    10(8)11/h1-4,6,9,13-14H,5
    ,7,12H2/t9-/m0/s1;
    UDQCRUSSQAXPJY-VIFPVBQESA-N    		 N[CH](CO)Cc1c[nH]c2ccccc12; N[C@H](CO)Cc
    1c[nH]c2ccccc12; c1ccc2c(c1)c(c[nH]2)C[C
    @@H](CO)N; OCC(N)Cc2c1ccccc1nc2; c1ccc2c
    (c1)c(c[nH]2)CC(CO)N    		 TRYPTOPHANOL;
    2-AMINO-3-(1H-INDOL-3-YL)-PROPAN-1-OL
    37552
    TPM    		 4 C12 H18 N3 InChI=1S/C12H17N3/c13-11-
    6-4-10(5-7-11)9-15-12-3-1
    -2-8-14-12/h4-7H,1-3,8-9,
    13H2,(H,14,15)/p+1;
    FWTCHDHYLQERRE-UHFFFAOYSA-O    		 c1cc(ccc1CNC2=[NH+]CCCC2)N; Nc1ccc(CNC2=
    [NH+]CCCC2)cc1; c1(ccc(N)cc1)CNC2=[NH+]C
    CCC2    		 2-(4-AMINOBENZYLAMINO)-3,4,5,6-TETRAHYDROPYRIDINIUM
    37553
    TPN    		 0 C11 H17 N4 O5 InChI=1S/C11H16N4O5/c1-7-
    4-15(11(20)13-10(7)19)5-8
    (16)14(3-2-12)6-9(17)18/h
    4H,2-3,5-6,12H2,1H3,(H,17
    ,18)(H,13,19,20)/p+1;
    NSCRQJLBPSKCNK-UHFFFAOYSA-O    		 CC1=CN(C(=O)NC1=O)CC(=O)N(CC[NH3+])CC(=O
    )O; O=C(N(CC(=O)O)CC[NH3+])CN1C=C(C(=O)N
    C1=O)C; CC1=CN(CC(=O)N(CC[NH3+])CC(O)=O)
    C(=O)NC1=O    		 2-AMINOETHYLGLYCINE-CARBONYLMETHYLENE-THYMINE
    37554
    TPO
    ZINC000001532464    		 8 C4 H10 N O6 P InChI=1S/C4H10NO6P/c1-2(3
    (5)4(6)7)11-12(8,9)10/h2-
    3H,5H2,1H3,(H,6,7)(H2,8,9
    ,10)/t2-,3+/m1/s1;
    USRGIUJOYOXOQJ-GBXIJSLDSA-N    		 C[CH](O[P](O)(O)=O)[CH](N)C(O)=O; C[C@@H
    ](O[P](O)(O)=O)[C@H](N)C(O)=O; O=P(O)(O)
    OC(C(N)C(=O)O)C; CC(C(C(=O)O)N)OP(=O)(O)
    O; C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O    		 PHOSPHOTHREONINE;
    PHOSPHONOTHREONINE
    37555
    TPP
    CHEMBL1236376
    ZINC000008215517    		 1419 C12 H19 N4 O7 P2 S InChI=1S/C12H18N4O7P2S/c1
    -8-11(3-4-22-25(20,21)23-
    24(17,18)19)26-7-16(8)6-1
    0-5-14-9(2)15-12(10)13/h5
    ,7H,3-4,6H2,1-2H3,(H4-,13
    ,14,15,17,18,19,20,21)/p+
    1;
    AYEKOFBPNLCAJY-UHFFFAOYSA-O    		 Cc1ncc(C[n+]2csc(CCO[P@@](O)(=O)O[P](O)(
    O)=O)c2C)c(N)n1; Cc1c(sc[n+]1Cc2cnc(nc2N
    )C)CCO[P@](=O)(O)OP(=O)(O)O; Cc1c(sc[n+]
    1Cc2cnc(nc2N)C)CCOP(=O)(O)OP(=O)(O)O; Cc
    1ncc(C[n+]2csc(CCO[P](O)(=O)O[P](O)(O)=O
    )c2C)c(N)n1; O=P(O)(O)OP(=O)(O)OCCc1sc[n
    +](c1C)Cc2c(nc(nc2)C)N    		 THIAMINE DIPHOSPHATE
    37556
    TPQ
    DB04334    		 0 C9 H9 N O5 InChI=1S/C9H9NO5/c10-5(9(
    14)15)1-4-2-7(12)8(13)3-6
    (4)11/h2-3,5,13H,1,10H2,(
    H,14,15)/t5-/m0/s1;
    AGMJSPIGDFKRRO-YFKPBYRVSA-N    		 C1=C(C(=O)C=C(C1=O)O)C[C@@H](C(=O)O)N; N
    [CH](CC1=CC(=O)C(=CC1=O)O)C(O)=O; N[C@@H
    ](CC1=CC(=O)C(=CC1=O)O)C(O)=O; C1=C(C(=O
    )C=C(C1=O)O)CC(C(=O)O)N; O=C1C(=CC(=O)C(
    O)=C1)CC(C(=O)O)N    		 5-(2-CARBOXY-2-AMINOETHYL)-2-HYDROXY-1,4-BENZOQUINONE;
    5-(2-CARBOXY-2-AMINOETHYL)-4-HYDROXY-1,2-BENZOQUINONE;
    2,4,5-TRIHYDROXYPHENYLALANINE QUINONE;
    TOPA QUINONE
    37557
    TPR
    CHEMBL334226
    DB02752
    ZINC000000063280    		 2 C12 H15 N O4 S InChI=1S/C12H15NO4S/c1-9-
    4-6-10(7-5-9)18(16,17)13-
    8-2-3-11(13)12(14)15/h4-7
    ,11H,2-3,8H2,1H3,(H,14,15
    )/t11-/m1/s1;
    CGPHGPCHVUSFFA-LLVKDONJSA-N    		 O=C(O)C2N(S(=O)(=O)c1ccc(cc1)C)CCC2; Cc1
    ccc(cc1)[S](=O)(=O)N2CCC[CH]2C(O)=O; Cc1
    ccc(cc1)S(=O)(=O)N2CCCC2C(=O)O; Cc1ccc(c
    c1)S(=O)(=O)[N@]2CCC[C@@H]2C(=O)O; Cc1cc
    c(cc1)[S](=O)(=O)N2CCC[C@@H]2C(O)=O    		 TOSYL-D-PROLINE
    37558
    TPS
    CHEMBL1236378
    ZINC000001532839    		 29 C12 H18 N4 O4 P S InChI=1S/C12H17N4O4PS/c1-
    8-11(3-4-20-21(17,18)19)2
    2-7-16(8)6-10-5-14-9(2)15
    -12(10)13/h5,7H,3-4,6H2,1
    -2H3,(H3-,13,14,15,17,18,
    19)/p+1;
    HZSAJDVWZRBGIF-UHFFFAOYSA-O    		 Cc1ncc(C[n+]2csc(CCO[P](O)(O)=O)c2C)c(N)
    n1; Cc1c(sc[n+]1Cc2cnc(nc2N)C)CCOP(=O)(O
    )O; O=P(O)(O)OCCc1sc[n+](c1C)Cc2c(nc(nc2
    )C)N    		 THIAMIN PHOSPHATE
    37559
    TPT
    DB01912    		 13 C15 H11 Cl N3 Pt InChI=1S/C15H11N3.ClH.Pt/
    c1-3-10-16-12(6-1)14-8-5-
    9-15(18-14)13-7-2-4-11-17
    -13;;/h1-11H;1H;/q;;+2/p-
    1;
    XTQMQLRZXBEQCS-UHFFFAOYSA-M    		 C1=CC=[N]2C(=C1)C3=CC=CC4=[N]3[Pt+]2([N]
    5=C4C=CC=C5)Cl; Cl[Pt+]|1|2|n3ccccc3c4cc
    cc(n|14)c5ccccn|25; Cl[Pt+]35n1ccccc1c4c
    ccc(c2ccccn23)n45    		 2,2':6',2''-TERPYRIDINE PLATINUM(II) Chloride
    37560
    TPU
    ZINC000035299603    		 24 C11 H18 N6 O7 P2 InChI=1S/C11H18N6O7P2/c1-
    7-10(3-4-23-26(21,22)24-2
    5(18,19)20)15-16-17(7)6-9
    -5-13-8(2)14-11(9)12/h5H,
    3-4,6H2,1-2H3,(H,21,22)(H
    2,12,13,14)(H2,18,19,20);
    WHMXQEYVWLIXHH-UHFFFAOYSA-N    		 O=P(O)(O)OP(=O)(OCCc1nnn(c1C)Cc2cnc(nc2N
    )C)O; Cc1c(nnn1Cc2cnc(nc2N)C)CCO[P@](=O)
    (O)OP(=O)(O)O; Cc1c(nnn1Cc2cnc(nc2N)C)CC
    OP(=O)(O)OP(=O)(O)O; Cc1ncc(Cn2nnc(CCO[P
    ](O)(=O)O[P](O)(O)=O)c2C)c(N)n1    		 2-{1-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-5-METHYL-1H-1,2,3-TRIAZOL-4-YL}ETHYL TRIHYDROGEN DIPHOSPHATE
    37561
    TPV
    CHEMBL222559
    DB00932
    ZINC000100016058    		 22 C31 H33 F3 N2 O5 S InChI=1S/C31H33F3N2O5S/c1
    -3-16-30(17-15-21-9-6-5-7
    -10-21)19-26(37)28(29(38)
    41-30)25(4-2)22-11-8-12-2
    4(18-22)36-42(39,40)27-14
    -13-23(20-35-27)31(32,33)
    34/h5-14,18,20,25,36-37H,
    3-4,15-17,19H2,1-2H3/t25-
    ,30-/m1/s1;
    SUJUHGSWHZTSEU-FYBSXPHGSA-N    		 CCC[C@@]1(CCc2ccccc2)CC(=C([C@H](CC)c3cc
    cc(N[S](=O)(=O)c4ccc(cn4)C(F)(F)F)c3)C(=
    O)O1)O; CCCC1(CC(=C(C(=O)O1)C(CC)c2cccc(
    c2)NS(=O)(=O)c3ccc(cn3)C(F)(F)F)O)CCc4cc
    ccc4; CCC[C@]1(CC(=C(C(=O)O1)[C@H](CC)c2
    cccc(c2)NS(=O)(=O)c3ccc(cn3)C(F)(F)F)O)C
    Cc4ccccc4; CCC[C]1(CCc2ccccc2)CC(=C([CH]
    (CC)c3cccc(N[S](=O)(=O)c4ccc(cn4)C(F)(F)
    F)c3)C(=O)O1)O; FC(F)(F)c1ccc(nc1)S(=O)(
    =O)Nc2cccc(c2)C(C=3C(=O)OC(CCC)(CC=3O)CC
    c4ccccc4)CC    		 N-(3-{(1R)-1-[(6R)-4-HYDROXY-2-OXO-6-PHENETHYL-6-PROPYL-5,6-DIHYDRO-2H-PYRAN-3-YL]PROPYL}PHENYL)-5-(TRIFLUOROMETHYL)-2-PYRIDINESULFONAMIDE;
    TIPRANAVIR
    37562
    TPW
    CHEMBL1236381
    ZINC000038653211    		 47 C13 H19 N3 O7 P2 S InChI=1S/C13H19N3O7P2S/c1
    -8-11(5-10-6-15-9(2)16-13
    (10)14)7-26-12(8)3-4-22-2
    5(20,21)23-24(17,18)19/h6
    -7H,3-5H2,1-2H3,(H,20,21)
    (H2,14,15,16)(H2,17,18,19
    );
    IOGGWTLVIZLGGZ-UHFFFAOYSA-N    		 O=P(O)(O)OP(=O)(O)OCCc1scc(c1C)Cc2c(nc(n
    c2)C)N; Cc1ncc(Cc2csc(CCO[P](O)(=O)O[P](
    O)(O)=O)c2C)c(N)n1; Cc1ncc(Cc2csc(CCO[P@
    ](O)(=O)O[P](O)(O)=O)c2C)c(N)n1; Cc1c(cs
    c1CCOP(=O)(O)OP(=O)(O)O)Cc2cnc(nc2N)C; C
    c1c(csc1CCO[P@@](=O)(O)OP(=O)(O)O)Cc2cnc
    (nc2N)C    		 2-{4-[(4-AMINO-2-METHYLPYRIMIDIN-5-YL)METHYL]-3-METHYLTHIOPHEN-2-YL}ETHYL TRIHYDROGEN DIPHOSPHATE;
    3-DEAZA-THDP
    37563
    TPX
    DB08640
    ZINC000003870379    		 3 C14 H19 N O5 S InChI=1S/C14H19NO5S/c1-3-
    11(9-16)13(14(17)18)8-15-
    21(19,20)12-6-4-10(2)5-7-
    12/h4-7,9,11,13,15H,3,8H2
    ,1-2H3,(H,17,18)/t11-,13-
    /m1/s1;
    IDDWUPNJUMHKFQ-DGCLKSJQSA-N    		 CCC(C=O)C(CNS(=O)(=O)c1ccc(cc1)C)C(=O)O;
    CC[C@H](C=O)[C@@H](CN[S](=O)(=O)c1ccc(C
    )cc1)C(O)=O; CC[C@H](C=O)[C@@H](CNS(=O)(
    =O)c1ccc(cc1)C)C(=O)O; CC[CH](C=O)[CH](C
    N[S](=O)(=O)c1ccc(C)cc1)C(O)=O; O=S(=O)(
    c1ccc(cc1)C)NCC(C(=O)O)C(C=O)CC    		 (2S,3S)-3-FORMYL-2-({[(4-METHYLPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
    37564
    TPY
    DB08641
    ZINC000003870383    		 3 C13 H16 N2 O7 S InChI=1S/C13H16N2O7S/c1-2
    -9(8-16)12(13(17)18)7-14-
    23(21,22)11-5-3-10(4-6-11
    )15(19)20/h3-6,8-9,12,14H
    ,2,7H2,1H3,(H,17,18)/t9-,
    12-/m1/s1;
    JPQYVEFTAZEPOD-BXKDBHETSA-N    		 CC[C@H](C=O)[C@@H](CNS(=O)(=O)c1ccc(cc1)
    [N+](=O)[O-])C(=O)O; CCC(C=O)C(CNS(=O)(=
    O)c1ccc(cc1)[N+](=O)[O-])C(=O)O; CC[C@H]
    (C=O)[C@@H](CN[S](=O)(=O)c1ccc(cc1)[N+](
    [O-])=O)C(O)=O; CC[CH](C=O)[CH](CN[S](=O
    )(=O)c1ccc(cc1)[N+]([O-])=O)C(O)=O; O=S(
    =O)(NCC(C(=O)O)C(C=O)CC)c1ccc([N+]([O-])
    =O)cc1    		 (2S,3S)-3-FORMYL-2-({[(4-NITROPHENYL)SULFONYL]AMINO}METHYL)PENTANOIC ACID
    37565
    TPZ
    ZINC000058633677    		 6 C9 H18 N O7 P S InChI=1S/C9H18NO7PS/c1-6(
    17-18(14,15)16)8(9(12)13)
    10-7(11)4-2-3-5-19/h6,8,1
    9H,2-5H2,1H3,(H,10,11)(H,
    12,13)(H2,14,15,16)/t6-,8
    +/m1/s1;
    PXLGZPNRHROFQI-SVRRBLITSA-N    		 CC(C(C(=O)O)NC(=O)CCCCS)OP(=O)(O)O; C[CH
    ](O[P](O)(O)=O)[CH](NC(=O)CCCCS)C(O)=O;
    C[C@@H](O[P](O)(O)=O)[C@H](NC(=O)CCCCS)C
    (O)=O; O=C(NC(C(=O)O)C(OP(=O)(O)O)C)CCCC
    S; C[C@H]([C@@H](C(=O)O)NC(=O)CCCCS)OP(=
    O)(O)O    		 O-phosphono-N-(5-sulfanylpentanoyl)-L-threonine
    37566
    TQ0    		 2 C16 H16 N O5 InChI=1S/C16H15NO5/c1-9-4
    -5-12(10(2)6-9)15(18)11-7
    -13(17(20)21)16(19)14(8-1
    1)22-3/h4-8H,1-3H3,(H-,18
    ,19,20,21)/p+1;
    DDLHFEDFRNYHQX-UHFFFAOYSA-O    		 Cc1ccc(c(c1)C)C(=O)c2cc(c(c(c2)OC)O)[N+]
    (=O)O; COc1cc(cc(c1O)[N+](O)=O)C(=O)c2cc
    c(C)cc2C    		 (2,4-dimethylphenyl)-(3-methoxy-5-nitro-4-oxidanyl-phenyl)methanone
    37567
    TQ1
    CHEMBL2012881
    ZINC000084602631    		 1 C15 H12 N4 O2 InChI=1S/C15H12N4O2/c20-8
    -10-7-14-17-18-15(21)19(1
    4)13-6-9(3-4-11(10)13)12-
    2-1-5-16-12/h1-7,16,20H,8
    H2,(H,18,21);
    FEKDFTQZRBQDGS-UHFFFAOYSA-N    		 c1cc([nH]c1)c2ccc3c(c2)N4C(=NNC4=O)C=C3C
    O; O=C1N2c4c(C(=CC2=NN1)CO)ccc(c3cccn3)c
    4; OCC1=CC2=NNC(=O)N2c3cc(ccc13)c4[nH]cc
    c4    		 5-(HYDROXYMETHYL)-8-(1H-PYRROL-2-YL)-2H-[1,2,4]TRIAZOLO[4,3-A]QUINOLIN-1-ONE
    37568
    TQ2
    CHEMBL5277931
    ZINC000095921140    		 1 C24 H27 N O3 InChI=1S/C24H27NO3/c1-14-
    11-12-17(13-15(14)2)21-18
    -9-7-8-10-19(18)25-16(3)2
    0(21)22(23(26)27)28-24(4,
    5)6/h7-13,22H,1-6H3,(H,26
    ,27)/t22-/m0/s1;
    HGSMBBVZYWHGQB-QFIPXVFZSA-N    		 O=C(O)C(OC(C)(C)C)c1c(c2ccccc2nc1C)c3ccc
    (c(c3)C)C; Cc1ccc(cc1C)c2c3ccccc3nc(C)c2
    [C@H](OC(C)(C)C)C(O)=O; Cc1ccc(cc1C)c2c3
    ccccc3nc(c2C(C(=O)O)OC(C)(C)C)C; Cc1ccc(
    cc1C)c2c3ccccc3nc(c2[C@@H](C(=O)O)OC(C)(
    C)C)C; Cc1ccc(cc1C)c2c3ccccc3nc(C)c2[CH]
    (OC(C)(C)C)C(O)=O    		 (2S)-tert-butoxy[4-(3,4-dimethylphenyl)-2-methylquinolin-3-yl]ethanoic acid
    37569
    TQ3
    CHEMBL100239
    DB04163
    ZINC000005974663    		 2 C14 H12 N4 S InChI=1S/C14H12N4S/c15-13
    -12-10(17-14(16)18-13)7-4
    -8-11(12)19-9-5-2-1-3-6-9
    /h1-8H,(H4,15,16,17,18);
    BUFDQCGCADQQQY-UHFFFAOYSA-N    		 c1ccc(cc1)Sc2cccc3c2c(nc(n3)N)N; Nc1nc(N
    )c2c(Sc3ccccc3)cccc2n1; n3c2c(c(Sc1ccccc
    1)ccc2)c(nc3N)N    		 5-PHENYLSULFANYL-2,4-QUINAZOLINEDIAMINE
    37570
    TQ4
    CHEMBL83547
    DB04306
    ZINC000000172633    		 2 C15 H14 N4 S InChI=1S/C15H14N4S/c1-9-5
    -7-10(8-6-9)20-12-4-2-3-1
    1-13(12)14(16)19-15(17)18
    -11/h2-8H,1H3,(H4,16,17,1
    8,19);
    UOJFGEAPSYQDIP-UHFFFAOYSA-N    		 Cc1ccc(Sc2cccc3nc(N)nc(N)c23)cc1; n3c2c(
    c(Sc1ccc(cc1)C)ccc2)c(nc3N)N; Cc1ccc(cc1
    )Sc2cccc3c2c(nc(n3)N)N    		 5-[(4-METHYLPHENYL)SULFANYL]-2,4-QUINAZOLINEDIAMINE
    37571
    TQ5
    CHEMBL329985
    DB01958
    ZINC000008657832    		 2 C18 H20 N4 S InChI=1S/C18H20N4S/c1-18(
    2,3)11-7-9-12(10-8-11)23-
    14-6-4-5-13-15(14)16(19)2
    2-17(20)21-13/h4-10H,1-3H
    3,(H4,19,20,21,22);
    MNYDVPDMLAJJPB-UHFFFAOYSA-N    		 n3c2c(c(Sc1ccc(cc1)C(C)(C)C)ccc2)c(nc3N)
    N; CC(C)(C)c1ccc(cc1)Sc2cccc3c2c(nc(n3)N
    )N; CC(C)(C)c1ccc(Sc2cccc3nc(N)nc(N)c23)
    cc1    		 5-[4-TERT-BUTYLPHENYLSULFANYL]-2,4-QUINAZOLINEDIAMINE
    37572
    TQ6
    CHEMBL328827
    DB02001
    ZINC000008642910    		 2 C18 H19 N5 O S InChI=1S/C18H19N5OS/c19-1
    7-16-14(21-18(20)22-17)2-
    1-3-15(16)25-13-6-4-12(5-
    7-13)23-8-10-24-11-9-23/h
    1-7H,8-11H2,(H4,19,20,21,
    22);
    CZLWCJRHDBTCGQ-UHFFFAOYSA-N    		 c1cc2c(c(c1)Sc3ccc(cc3)N4CCOCC4)c(nc(n2)
    N)N; Nc1nc(N)c2c(Sc3ccc(cc3)N4CCOCC4)ccc
    c2n1; n1c(N)c4c(nc1N)cccc4Sc3ccc(N2CCOCC
    2)cc3    		 5-(4-MORPHOLIN-4-YL-PHENYLSULFANYL)-2,4-QUINAZOLINEDIAMINE
    37573
    TQ7
    ZINC000036751284    		 1 C19 H16 Br N O S InChI=1S/C19H16BrNOS/c1-2
    1(19(22)16-12-13-17(20)23
    -16)18(14-8-4-2-5-9-14)15
    -10-6-3-7-11-15/h2-13,18H
    ,1H3;
    WORZHUYQQIIZTA-UHFFFAOYSA-N    		 CN(C(c1ccccc1)c2ccccc2)C(=O)c3sc(Br)cc3;
    c3c(Br)sc(C(=O)N(C(c1ccccc1)c2ccccc2)C)
    c3; CN(C(c1ccccc1)c2ccccc2)C(=O)c3ccc(s3
    )Br    		 5-bromo-N-(diphenylmethyl)-N-methylthiophene-2-carboxamide
    37574
    TQ8
    CHEMBL60718
    ZINC000000901254    		 11 C17 H18 Cl N O3 S InChI=1S/C17H18ClNO3S/c1-
    13-7-9-15(10-8-13)23(21,2
    2)19-16(17(20)12-18)11-14
    -5-3-2-4-6-14/h2-10,16,19
    H,11-12H2,1H3/t16-/m0/s1;
    MQUQNUAYKLCRME-INIZCTEOSA-N    		 Cc1ccc(cc1)S(=O)(=O)N[C@@H](Cc2ccccc2)C(
    =O)CCl; Cc1ccc(cc1)S(=O)(=O)NC(Cc2ccccc2
    )C(=O)CCl; Cc1ccc(cc1)[S](=O)(=O)N[CH](C
    c2ccccc2)C(=O)CCl; Cc1ccc(cc1)[S](=O)(=O
    )N[C@@H](Cc2ccccc2)C(=O)CCl    		 N-[(2S)-4-chloro-3-oxo-1-phenyl-butan-2-yl]-4-methyl-benzenesulfonamide;
    CAS329306
    37575
    TQ9
    ZINC000001769321    		 1 C5 H7 Cl O3 InChI=1S/C5H7ClO3/c6-3-4(
    7)1-2-5(8)9/h1-3H2,(H,8,9
    );
    NDODXPYZKSROJQ-UHFFFAOYSA-N    		 C(CC(=O)O)C(=O)CCl; OC(=O)CCC(=O)CCl 5-CHLORO-4-OXOPENTANOIC ACID
    37576
    TQA    		 1 C33 H28 N6 O3 S InChI=1S/C33H28N6O3S/c1-2
    0(40)35-28-17-22(14-15-34
    -28)30-29(37-33(38-30)43-
    2)21-10-7-11-25(16-21)36-
    31(41)26-12-5-3-8-23(26)1
    8-39-19-24-9-4-6-13-27(24
    )32(39)42/h3-17H,18-19H2,
    1-2H3,(H,36,41)(H,37,38)(
    H,34,35,40);
    MYCFQBCOJLOXJZ-UHFFFAOYSA-N    		 CSc1[nH]c(c2ccnc(NC(C)=O)c2)c(n1)c3cccc(
    NC(=O)c4ccccc4CN5Cc6ccccc6C5=O)c3; CC(=O
    )Nc1cc(ccn1)c2c(nc([nH]2)SC)c3cccc(c3)NC
    (=O)c4ccccc4CN5Cc6ccccc6C5=O; c6cc5C(=O)
    N(Cc4ccccc4C(Nc1cc(ccc1)c2nc(SC)nc2c3ccn
    c(c3)NC(C)=O)=O)Cc5cc6    		 N-(3-{5-[2-(acetylamino)pyridin-4-yl]-2-(methylsulfanyl)-1H-imidazol-4-yl}phenyl)-2-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzamide
    37577
    TQB
    CHEMBL5090022    		 1 C16 H14 Cl N3 O InChI=1S/C16H14ClN3O/c1-1
    9(2)15-13-9-8-11(17)10-14
    (13)20(16(21)18-15)12-6-4
    -3-5-7-12/h3-10H,1-2H3;
    JMLJEYLWRAPHBL-UHFFFAOYSA-N    		 CN(C)C1=NC(=O)N(c2ccccc2)c3cc(Cl)ccc13;
    CN(C)C1=NC(=O)N(c2c1ccc(c2)Cl)c3ccccc3    		 7-chloranyl-4-(dimethylamino)-1-phenyl-quinazolin-2-one
    37578
    TQC
    ZINC000225596080    		 3 C10 H12 N4 O InChI=1S/C10H12N4O/c1-14-
    6-5-11-9(14)8-12-10(15-13
    -8)7-3-2-4-7/h5-7H,2-4H2,
    1H3;
    OPUWQKONOBGDBJ-UHFFFAOYSA-N    		 Cn1ccnc1c2noc(n2)C3CCC3; Cn1ccnc1c1nc(on
    1)C1CCC1; Cn1ccnc1c2nc(on2)C3CCC3    		 (3M)-5-cyclobutyl-3-(1-methyl-1H-imidazol-2-yl)-1,2,4-oxadiazole
    37579
    TQD
    DB08642
    ZINC000038377675    		 2 C19 H29 N5 O3 InChI=1S/C19H29N5O3/c1-24
    (12-8-15(25-2)17(27-4)16(
    9-12)26-3)10-11-5-6-14-13
    (7-11)18(20)23-19(21)22-1
    4/h8-9,11,19,22H,5-7,10,2
    1H2,1-4H3,(H2,20,23)/t11-
    ,19+/m0/s1;
    JJWPLCQODKLEHY-JEOXALJRSA-N    		 COc1cc(cc(OC)c1OC)N(C)C[CH]2CCC3=C(C2)C(
    =N[CH](N)N3)N; CN(CC1CCC2=C(C1)C(=N[C@@H
    ](N2)N)N)c3cc(c(c(c3)OC)OC)OC; COc1cc(cc
    (OC)c1OC)N(C)C[C@H]2CCC3=C(C2)C(=N[C@H](
    N)N3)N; CN(CC1CCC2=C(C1)C(=NC(N2)N)N)c3c
    c(c(c(c3)OC)OC)OC    		 (2R,6S)-6-{[methyl(3,4,5-trimethoxyphenyl)amino]methyl}-1,2,5,6,7,8-hexahydroquinazoline-2,4-diamine
    37580
    TQE
    CHEMBL5078947    		 1 C7 H12 N4 O2 InChI=1S/C7H12N4O2/c1-4-1
    3-7-9-5(11(2)3)8-6(12)10-
    7/h4H2,1-3H3,(H,8,9,10,12
    );
    GWBDQYGLNMYNTP-UHFFFAOYSA-N    		 CCOC1=NC(=NC(=O)N1)N(C)C 4-(dimethylamino)-6-ethoxy-1~{H}-1,3,5-triazin-2-one
    37581
    TQF    		 2 C29 H30 N2 O3 InChI=1S/C29H30N2O3/c1-2-
    30-18-25(19-30)34-24-11-8
    -20(9-12-24)27-26-13-10-2
    3(32)16-22(26)17-29(14-15
    -29)31(27)28(33)21-6-4-3-
    5-7-21/h3-13,16,25,27,32H
    ,2,14-15,17-19H2,1H3/t27-
    /m1/s1;
    KYSPUCBQKNTERK-HHHXNRCGSA-N    		 CCN1CC(C1)Oc2ccc(cc2)[C@H]3N(C(=O)c4cccc
    c4)C5(CC5)Cc6cc(O)ccc36; CCN1CC(C1)Oc1cc
    c(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1cccc
    c1; CCN1CC(C1)Oc2ccc(cc2)[C@@H]3c4ccc(cc
    4CC5(N3C(=O)c6ccccc6)CC5)O; CCN1CC(C1)Oc
    2ccc(cc2)C3c4ccc(cc4CC5(N3C(=O)c6ccccc6)
    CC5)O; CCN1CC(C1)Oc2ccc(cc2)[CH]3N(C(=O)
    c4ccccc4)C5(CC5)Cc6cc(O)ccc36    		 [(1'R)-1'-{4-[(1-ethylazetidin-3-yl)oxy]phenyl}-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
    37582
    TQG    		 2 C14 H15 N O8 InChI=1S/C14H15NO8/c16-11
    (15-10(14(21)22)4-5-12(17
    )18)7-23-9-3-1-2-8(6-9)13
    (19)20/h1-3,6,10H,4-5,7H2
    ,(H,15,16)(H,17,18)(H,19,
    20)(H,21,22)/t10-/m0/s1;
    ZYEJDCAIACBLPZ-JTQLQIEISA-N    		 c1cc(cc(c1)OCC(=O)NC(CCC(=O)O)C(=O)O)C(=
    O)O; OC(=O)CC[C@H](NC(=O)COc1cccc(c1)C(O
    )=O)C(O)=O; OC(=O)CC[CH](NC(=O)COc1cccc(
    c1)C(O)=O)C(O)=O; O=C(O)CCC(C(O)=O)NC(CO
    c1cccc(c1)C(O)=O)=O; c1cc(cc(c1)OCC(=O)N
    [C@@H](CCC(=O)O)C(=O)O)C(=O)O    		 N-[(3-carboxyphenoxy)acetyl]-L-glutamic acid
    37583
    TQH
    ZINC000009667676    		 8 C12 H12 N4 O S InChI=1S/C12H12N4OS/c1-8-
    4-5-9(17-8)7-13-12-14-11(
    15-16-12)10-3-2-6-18-10/h
    2-6H,7H2,1H3,(H2,13,14,15
    ,16);
    BXCLKGCUMNDSFV-UHFFFAOYSA-N    		 Cc1ccc(o1)CNc2[nH]c(nn2)c3cccs3; Cc1oc(C
    Nc2[nH]c(nn2)c3sccc3)cc1    		 ~{N}-[(5-methylfuran-2-yl)methyl]-5-thiophen-2-yl-4~{H}-1,2,4-triazol-3-amine
    37584
    TQI
    CHEMBL1738910
    ZINC000002646182    		 1 C18 H14 Cl F3 N2 O4 S InChI=1S/C18H14ClF3N2O4S/
    c19-14-6-5-11(8-13(14)18(
    20,21)22)29(27,28)24-16(1
    7(25)26)7-10-9-23-15-4-2-
    1-3-12(10)15/h1-6,8-9,16,
    23-24H,7H2,(H,25,26)/t16-
    /m0/s1;
    YOZOZANENKPWEP-INIZCTEOSA-N    		 c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NS(=O)(=O)
    c3ccc(c(c3)C(F)(F)F)Cl; OC(=O)[C@H](Cc1c
    [nH]c2ccccc12)N[S](=O)(=O)c3ccc(Cl)c(c3)
    C(F)(F)F; OC(=O)[CH](Cc1c[nH]c2ccccc12)N
    [S](=O)(=O)c3ccc(Cl)c(c3)C(F)(F)F; c1ccc
    2c(c1)c(c[nH]2)C[C@@H](C(=O)O)NS(=O)(=O)
    c3ccc(c(c3)C(F)(F)F)Cl    		 N-{[4-CHLORO-3-(TRIFLUOROMETHYL)PHENYL]SULFONYL}-L-TRYPTOPHAN
    37585
    TQJ
    CHEMBL1738911
    ZINC000038456860    		 1 C19 H25 Br N6 O4 S InChI=1S/C19H25BrN6O4S/c2
    0-16-5-6-19(23-13-16)24-9
    -11-25(12-10-24)31(29,30)
    14-17(26(28)15-27)3-1-4-1
    8-21-7-2-8-22-18/h2,5-8,1
    3,15,17,28H,1,3-4,9-12,14
    H2/t17-/m0/s1;
    KOKUKBSLFSEGAT-KRWDZBQOSA-N    		 ON(C=O)[C@@H](CCCc1ncccn1)C[S](=O)(=O)N2
    CCN(CC2)c3ccc(Br)cn3; ON(C=O)[CH](CCCc1n
    cccn1)C[S](=O)(=O)N2CCN(CC2)c3ccc(Br)cn3
    ; c1cnc(nc1)CCCC(CS(=O)(=O)N2CCN(CC2)c3c
    cc(cn3)Br)N(C=O)O; c1cnc(nc1)CCC[C@@H](C
    S(=O)(=O)N2CCN(CC2)c3ccc(cn3)Br)N(C=O)O    		 N-[(2S)-1-[4-(5-BROMOPYRIDIN-2-YL)PIPERAZIN-1-YL]SULFONYL-5-PYRIMIDIN-2-YL-PENTAN-2-YL]-N-HYDROXY-METHANAMIDE
    37586
    TQK    		 1 C17 H14 N2 O InChI=1S/C17H14N2O/c1-13-
    11-16(8-7-15(13)12-20)19-
    10-9-18-17(19)14-5-3-2-4-
    6-14/h2-12H,1H3;
    JLZNBKMFWOJNBX-UHFFFAOYSA-N    		 Cc1cc(ccc1C=O)n2ccnc2c3ccccc3 2-methyl-4-(2-phenylimidazol-1-yl)benzaldehyde
    37587
    TQL
    ZINC000100756604    		 1 C12 H10 N2 O3 InChI=1S/C12H10N2O3/c15-9
    -3-4-10(11(16)6-9)12(14-1
    7)8-2-1-5-13-7-8/h1-7,15-
    17H/b14-12+;
    HZURBZXRYDMRDT-WYMLVPIESA-N    		 c1cc(cnc1)C(=NO)c2ccc(cc2O)O; ON=C(c1ccc
    nc1)c2ccc(O)cc2O; O\N=C(/c1cccnc1)c2ccc(
    O)cc2O; c1cc(cnc1)/C(=N\O)/c2ccc(cc2O)O    		 4-[(E)-N-oxidanyl-C-pyridin-3-yl-carbonimidoyl]benzene-1,3-diol
    37588
    TQM    		 1 C22 H13 F O3 S InChI=1S/C22H13FO3S/c23-1
    6-4-1-3-14(11-16)15-6-8-2
    0-18(12-15)19(13-22(24)25
    )21(26-20)9-7-17-5-2-10-2
    7-17/h1-6,8,10-12H,13H2,(
    H,24,25);
    UCTKHHLIAARERD-UHFFFAOYSA-N    		 c31cc(ccc1oc(C#Cc2cccs2)c3CC(=O)O)c4cccc
    (c4)F; c1cc(cc(c1)F)c2ccc3c(c2)c(c(o3)C#
    Cc4cccs4)CC(=O)O; OC(=O)Cc1c(oc2ccc(cc12
    )c3cccc(F)c3)C#Cc4sccc4    		 {5-(3-fluorophenyl)-2-[(thiophen-2-yl)ethynyl]-1-benzofuran-3-yl}acetic acid
    37589
    TQN    		 26 C110 H208 N2 O26 P2 InChI=1S/C110H208N2O26P2/
    c1-8-15-22-29-36-43-45-46
    -48-55-62-68-75-82-98(117
    )130-91(78-71-64-57-50-39
    -32-25-18-11-4)85-96(115)
    111-103-107(135-101(120)8
    4-90(114)77-70-63-56-49-3
    8-31-24-17-10-3)105(122)9
    5(134-110(103)138-140(126
    ,127)128)89-129-109-104(1
    12-97(116)86-92(79-72-65-
    58-51-40-33-26-19-12-5)13
    1-99(118)81-74-67-60-53-4
    2-35-28-21-14-7)108(106(9
    4(88-113)133-109)137-139(
    123,124)125)136-102(121)8
    7-93(80-73-66-59-52-41-34
    -27-20-13-6)132-100(119)8
    3-76-69-61-54-47-44-37-30
    -23-16-9-2/h90-95,103-110
    ,113-114,122H,8-89H2,1-7H
    3,(H,111,115)(H,112,116)(
    H2,123,124,125)(H2,126,12
    7,128)/t90-,91-,92-,93-,9
    4-,95-,103-,104-,105-,106
    -,107-,108-,109-,110-/m1/
    s1;
    VOXDTCSXQHOYKC-XGEOUJBZSA-N    		 CCCCCCCCCCCCCCCC(=O)O[CH](CCCCCCCCCCC)CC
    (=O)N[CH]1[CH](O[CH](CO[CH]2O[CH](CO)[CH
    ](O[P](O)(O)=O)[CH](OC(=O)C[CH](CCCCCCCC
    CCC)OC(=O)CCCCCCCCCCCCC)[CH]2NC(=O)C[CH]
    (CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[CH](O)[C
    H]1OC(=O)C[CH](O)CCCCCCCCCCC)O[P](O)(O)=
    O; CCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCC
    C)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C
    @H](CO)[C@@H](O[P](O)(O)=O)[C@H](OC(=O)C
    [C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC)[
    C@H]2NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCC
    CCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)
    CCCCCCCCCCC)O[P](O)(O)=O; CCCCCCCCCCCCCC
    CC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[
    C@H]([C@@H]([C@H](O[C@@H]1OP(=O)(O)O)CO[
    C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)OP(
    =O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)
    CCCCCCCCCCCCC)NC(=O)C[C@@H](CCCCCCCCCCC)
    OC(=O)CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCC
    CCCCC)O; CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC
    CCC)CC(=O)NC1C(C(C(OC1OP(=O)(O)O)COC2C(C
    (C(C(O2)CO)OP(=O)(O)O)OC(=O)CC(CCCCCCCCC
    CC)OC(=O)CCCCCCCCCCCCC)NC(=O)CC(CCCCCCCC
    CCC)OC(=O)CCCCCCCCCCC)O)OC(=O)CC(CCCCCCC
    CCCC)O    		 [(3~{R})-1-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-6-[[(2~{R},3~{R},4~{R},5~{S},6~{R})-3-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-(hydroxymethyl)-5-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]oxymethyl]-5-oxidanyl-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-2-phosphonooxy-oxan-3-yl]amino]-1-oxidanylidene-tetradecan-3-yl] hexadecanoate
    37590
    TQO    		 1 C20 H28 O4 InChI=1S/C20H28O4/c1-19(2
    )13-23-20(24-14-19)9-8-16
    (11-18(21)22)17(12-20)10-
    15-6-4-3-5-7-15/h3-7,16-1
    7H,8-14H2,1-2H3,(H,21,22)
    /t16-,17+/m0/s1;
    ZWXRAJFDAGPZAI-DLBZAZTESA-N    		 CC1(C)COC2(CC[C@@H](CC(O)=O)[C@H](Cc3ccc
    cc3)C2)OC1; CC1(COC2(CC[C@H]([C@@H](C2)C
    c3ccccc3)CC(=O)O)OC1)C; O=C(O)CC1CCC2(CC
    1Cc1ccccc1)OCC(C)(C)CO2; CC1(C)COC2(CC[C
    H](CC(O)=O)[CH](Cc3ccccc3)C2)OC1; CC1(CO
    C2(CCC(C(C2)Cc3ccccc3)CC(=O)O)OC1)C    		 [(8R,9S)-8-benzyl-3,3-dimethyl-1,5-dioxaspiro[5.5]undecan-9-yl]acetic acid
    37591
    TQP
    ZINC000098209462    		 21 C24 H35 N4 O19 P3 InChI=1S/C24H35N4O19P3/c1
    -10-7-28(24(34)27-22(10)3
    3)17-4-15(29)16(45-17)9-4
    3-49(38,39)47-50(40,41)46
    -23-21(32)18(20(31)12(3)4
    4-23)26-6-14-13(8-42-48(3
    5,36)37)5-25-11(2)19(14)3
    0/h5-7,12,15-18,20-21,23,
    29-32H,4,8-9H2,1-3H3,(H,3
    8,39)(H,40,41)(H,27,33,34
    )(H2,35,36,37)/b26-6+/t12
    -,15+,16-,17-,18+,20-,21-
    ,23-/m1/s1;
    UJDWKFAFGYHSFM-HMSDFHDVSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C=NC2C(C(OC(C2O
    )OP(=O)(O)OP(=O)(O)OCC3C(CC(O3)N4C=C(C(=
    O)NC4=O)C)O)C)O)O; C[CH]1O[CH](O[P](O)(=
    O)O[P](O)(=O)OC[CH]2O[CH](C[CH]2O)N3C=C(
    C)C(=O)NC3=O)[CH](O)[CH](N=Cc4c(O)c(C)nc
    c4CO[P](O)(O)=O)[CH]1O; Cc1c(c(c(cn1)COP
    (=O)(O)O)\C=N\[C@H]2[C@@H]([C@H](O[C@@H]
    ([C@@H]2O)O[P@](=O)(O)O[P@](=O)(O)OC[C@@
    H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)C)O
    )C)O)O; C[C@H]1O[C@H](O[P@@](O)(=O)O[P@@
    ](O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C
    )C(=O)NC3=O)[C@H](O)[C@@H](N=Cc4c(O)c(C)
    ncc4CO[P](O)(O)=O)[C@@H]1O; O=P(OC2OC(C(
    O)C(/N=C/c1c(cnc(c1O)C)COP(=O)(O)O)C2O)C
    )(O)OP(=O)(O)OCC4OC(N3C=C(C(=O)NC3=O)C)C
    C4O    		 (2R,3R,4S,5S,6R)-3,5-dihydroxy-4-{[(1E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}-6-methyltetrahydro-2H-pyran-2-yl [(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-2-yl]methyl dihydrogen diphosphate
    37592
    TQQ    		 0 C11 H11 N3 O3 InChI=1S/C11H11N3O3/c12-7
    -2-1-6-5(3-8(13)11(16)17)
    4-14-9(6)10(7)15/h1-2,4,8
    ,12,14H,3,13H2,(H,16,17)/
    b12-7-/t8-/m0/s1;
    OLHQENDZXBLIDH-VQLBTBKJSA-N    		 N[CH](Cc1c[nH]c2C(=O)C(=N)C=Cc12)C(O)=O;
    N[C@@H](Cc1c[nH]c2C(=O)C(=N)C=Cc12)C(O)
    =O; O=C(O)C(N)Cc2c1C=CC(=[N@H])C(=O)c1nc
    2; [H]N=C1C=Cc2c(c[nH]c2C1=O)CC(C(=O)O)N
    ; [H]/N=C\1/C=Cc2c(c[nH]c2C1=O)C[C@@H](C
    (=O)O)N    		 (S)-2-AMINO-3-(6,7-DIHYDRO-6-IMINO-7-OXO-1H-INDOL-3-YL)PROPANOIC ACID;
    3-[(6E)-6-IMINO-7-OXO-6,7-DIHYDRO-1H-INDOL-3-YL]-L-ALANINE
    37593
    TQR    		 1 C9 H13 N3 O4 S InChI=1S/C9H13N3O4S/c10-5
    -1-2-12(9(16)11-5)8-7(15)
    6(14)4(3-13)17-8/h1-2,4,6
    -8,13-15H,3H2,(H2,10,11,1
    6)/t4-,6-,7-,8-/m1/s1;
    GAKJJSAXUFZQTL-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@
    H](S2)CO)O)O; C1=CN(C(=O)N=C1N)C2C(C(C(S
    2)CO)O)O; NC1=NC(=O)N(C=C1)[CH]2S[CH](CO
    )[CH](O)[CH]2O; NC1=NC(=O)N(C=C1)[C@@H]2
    S[C@H](CO)[C@@H](O)[C@H]2O    		 4-azanyl-1-[(2~{R},3~{R},4~{S},5~{R})-5-(hydroxymethyl)-3,4-bis(oxidanyl)thiolan-2-yl]pyrimidin-2-one
    37594
    TQS    		 1 C12 H17 N3 O2 InChI=1S/C12H17N3O2/c1-6-
    9-10(17-14-6)8-3-7-4-13-5
    -12(7,11(9)16)15(8)2/h7-8
    ,11,13,16H,3-5H2,1-2H3/t7
    -,8+,11+,12-/m0/s1;
    ORUIQGBPSJFGIC-MDSNHJATSA-N    		 N2(C13C(CNC1)CC2c4c(C3O)c(no4)C)C; Cc1c2
    c(on1)[C@H]3C[C@H]4CNC[C@]4([C@@H]2O)N3C
    ; Cc1c2c(on1)C3CC4CNCC4(C2O)N3C; CN1[C@@
    H]2C[C@H]3CNC[C@]13[C@H](O)c4c(C)noc24;
    CN1[CH]2C[CH]3CNC[C]13[CH](O)c4c(C)noc24    		 (4R,4aR,7aS,9R)-3,10-dimethyl-5,6,7,7a,8,9-hexahydro-4H-4a,9-epiminopyrrolo[3',4':5,6]cyclohepta[1,2-d][1,2]oxazol-4-ol
    37595
    TQT
    DB02559
    ZINC000053683846    		 2 C17 H33 N5 InChI=1S/C17H33N5/c18-16-
    13-9-11(5-6-14(13)20-17(1
    9)21-16)10-22-8-7-12-3-1-
    2-4-15(12)22/h11-17,20-21
    H,1-10,18-19H2/t11-,12+,1
    3+,14-,15-,16+,17+/m0/s1;
    HDQIGGQUKAQTGU-SZTTVXCBSA-N    		 C1CCC2C(C1)CCN2CC3CCC4C(C3)C(NC(N4)N)N;
    N[C@H]1N[C@@H](N)[C@@H]2C[C@H](CC[C@@H]2
    N1)CN3CC[C@H]4CCCC[C@H]34; C1CCC2C(C1)CC
    N2C[C@H]3CCC4C(C3)C(NC(N4)N)N; N[CH]1N[C
    H](N)[CH]2C[CH](CC[CH]2N1)CN3CC[CH]4CCCC
    [CH]34; NC2NC1CCC(CC1C(N)N2)CN4C3CCCCC3C
    C4    		 6-(OCTAHYDRO-1H-INDOL-1-YLMETHYL)DECAHYDROQUINAZOLINE-2,4-DIAMINE
    37596
    TQU
    CHEMBL3818493
    ZINC000095921350    		 1 C11 H9 N5 InChI=1S/C11H9N5/c12-8-1-
    2-10-9(5-8)11(3-4-14-10)1
    6-7-13-6-15-16/h1-7H,12H2;
    GXRXDACPFFYIDQ-UHFFFAOYSA-N    		 c1cc2c(cc1N)c(ccn2)n3cncn3; n1ccc(c2cc(N
    )ccc12)n3ncnc3; Nc1ccc2nccc(n3cncn3)c2c1    		 4-(1H-1,2,4-triazol-1-yl)quinolin-6-amine
    37597
    TQV
    ZINC000098209463    		 4 C14 H15 O5 P InChI=1S/C14H15O5P/c1-11-
    6-2-5-9-14(11)19-20(16,17
    )18-10-12-7-3-4-8-13(12)1
    5/h2-9,15H,10H2,1H3,(H,16
    ,17);
    IZFXZRKTLPZKSA-UHFFFAOYSA-N    		 Cc1ccccc1OP(=O)(O)OCc2ccccc2O; Cc1ccccc1
    O[P](O)(=O)OCc2ccccc2O; O=P(O)(Oc1ccccc1
    C)OCc2ccccc2O    		 O-CRESYL-SALIGENIN PHOSPHATE
    37598
    TQW    		 1 C17 H17 N O4 S InChI=1S/C17H17NO4S/c1-22
    -15-6-9-17-14(11-15)3-2-1
    0-18(17)23(20,21)16-7-4-1
    3(12-19)5-8-16/h4-9,11-12
    H,2-3,10H2,1H3;
    JWWDOSUXWBDNPH-UHFFFAOYSA-N    		 COc1ccc2c(c1)CCCN2S(=O)(=O)c3ccc(cc3)C=O
    ; COc1ccc2N(CCCc2c1)[S](=O)(=O)c3ccc(C=O
    )cc3    		 4-[(6-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)sulfonyl]benzaldehyde
    37599
    TQX
    CHEMBL2180481
    ZINC000095575709    		 1 C26 H28 F N O4 InChI=1S/C26H28FNO4/c1-14
    -16-10-8-12-31-23(16)19(2
    7)13-18(14)22-17-9-6-7-11
    -20(17)28-15(2)21(22)24(2
    5(29)30)32-26(3,4)5/h6-7,
    9,11,13,24H,8,10,12H2,1-5
    H3,(H,29,30)/t24-/m0/s1;
    FPVPQIOUSAJQDM-DEOSSOPVSA-N    		 Cc1nc2ccccc2c(c3cc(F)c4OCCCc4c3C)c1[C@H]
    (OC(C)(C)C)C(O)=O; Cc1nc2ccccc2c(c3cc(F)
    c4OCCCc4c3C)c1[CH](OC(C)(C)C)C(O)=O; Cc1
    c(cc(c2c1CCCO2)F)c3c4ccccc4nc(c3C(C(=O)O
    )OC(C)(C)C)C; Cc1c(cc(c2c1CCCO2)F)c3c4cc
    ccc4nc(c3[C@@H](C(=O)O)OC(C)(C)C)C; O=C(
    O)C(OC(C)(C)C)c4c(nc1c(cccc1)c4c3cc(F)c2
    OCCCc2c3C)C    		 (2S)-tert-butoxy[4-(8-fluoro-5-methyl-3,4-dihydro-2H-chromen-6-yl)-2-methylquinolin-3-yl]ethanoic acid
    37600
    TQY    		 6 C14 H26 O7 InChI=1S/C14H26O7/c1-2-3-
    4-5-6-7-10(15)20-8-9-11(1
    6)12(17)13(18)14(19)21-9/
    h9,11-14,16-19H,2-8H2,1H3
    /t9-,11-,12+,13-,14+/m1/s
    1;
    ZLDMSVMGGVMZGO-LPUQOGTASA-N    		 CCCCCCCC(=O)OC[CH]1O[CH](O)[CH](O)[CH](O
    )[CH]1O; CCCCCCCC(=O)OC[C@H]1O[C@H](O)[C
    @H](O)[C@@H](O)[C@@H]1O; CCCCCCCC(=O)OCC
    1C(C(C(C(O1)O)O)O)O; C(=O)(CCCCCCC)OCC1C
    (C(C(C(O1)O)O)O)O; CCCCCCCC(=O)OC[C@@H]1
    [C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O    		 6-O-octanoyl-alpha-D-glucopyranose
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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