Home Research COVID-19 Services Publications People Teaching Job Opening News Forum --> -->
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

  • Click # to view 2D diagram of the ligand.
  • 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 ";".

    • << < 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 > >>
    Go to page
    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    36601
    SYP
    ZINC000066166296    		 1 C11 H19 N5 O S InChI=1S/C11H19N5OS/c1-2-
    11(17)14-4-3-12-9-7-10(13
    -5-6-18)16-8-15-9/h7-8,18
    H,2-6H2,1H3,(H,14,17)(H2,
    12,13,15,16);
    MXLYIGOSAJROJY-UHFFFAOYSA-N    		 CCC(=O)NCCNc1cc(NCCS)ncn1; O=C(NCCNc1ncn
    c(c1)NCCS)CC; CCC(=O)NCCNc1cc(ncn1)NCCS    		 N-[2-({6-[(2-sulfanylethyl)amino]pyrimidin-4-yl}amino)ethyl]propanamide
    36602
    SYQ
    ZINC000025773508    		 3 C12 H16 N2 O InChI=1S/C12H16N2O/c1-8-4
    -3-5-11(13-8)12(15)14-9(2
    )10-6-7-10/h3-5,9-10H,6-7
    H2,1-2H3,(H,14,15)/t9-/m0
    /s1;
    HZPLHNFJXLSHCY-VIFPVBQESA-N    		 Cc1cccc(n1)C(=O)NC(C)C2CC2; C[C@H](NC(=O
    )c1cccc(C)n1)C2CC2; C[CH](NC(=O)c1cccc(C
    )n1)C2CC2; Cc1cccc(n1)C(=O)N[C@@H](C)C2C
    C2    		 (S)-N-(1-cyclopropylethyl)-6-methylpicolinamide;
    ~{N}-[(1~{S})-1-cyclopropylethyl]-6-methyl-pyridine-2-carboxamide
    36603
    SYR
    CHEMBL1236122
    DB08589
    ZINC000000394334    		 2 C10 H12 O5 InChI=1S/C10H12O5/c1-13-7
    -4-6(10(12)15-3)5-8(14-2)
    9(7)11/h4-5,11H,1-3H3;
    ZMXJAEGJWHJMGX-UHFFFAOYSA-N    		 O=C(OC)c1cc(OC)c(O)c(OC)c1; COC(=O)c1cc(
    OC)c(O)c(OC)c1; COc1cc(cc(c1O)OC)C(=O)OC    		 SYRINGATE
    36604
    SYS    		 0 C5 H10 N2 O3 Se InChI=1S/C5H10N2O3Se/c6-3
    (5(9)10)1-11-2-4(7)8/h3H,
    1-2,6H2,(H2,7,8)(H,9,10)/
    t3-/m0/s1;
    PLYPJHVEADBROH-VKHMYHEASA-N    		 O=C(O)C(N)C[Se]CC(=O)N; C(C(C(=O)O)N)[Se
    ]CC(=O)N; N[CH](C[Se]CC(N)=O)C(O)=O; C([
    C@@H](C(=O)O)N)[Se]CC(=O)N; N[C@@H](C[Se
    ]CC(N)=O)C(O)=O    		 3-[(2-amino-2-oxoethyl)selanyl]-L-alanine;
    L-(Se-carboxamidomethyl)selenocysteine
    36605
    SYT
    ZINC000255211716    		 1 C20 H20 N O4 InChI=1S/C20H20NO4/c1-21-
    5-4-13-7-18-19(24-10-23-1
    8)8-14(13)16(21)6-12-2-3-
    17-20(15(12)9-21)25-11-22
    -17/h2-3,7-8,16H,4-6,9-11
    H2,1H3/q+1/t16-,21-/m0/s1;
    GBUUKFRQPCPYPW-KKSFZXQISA-N    		 C[N+]34Cc2c1c(OCO1)ccc2CC3c5c(CC4)cc6c(c
    5)OCO6; C[N@@+]12CCc3cc4OCOc4cc3[C@@H]1C
    c5ccc6OCOc6c5C2; C[N+]12CCc3cc4OCOc4cc3[
    CH]1Cc5ccc6OCOc6c5C2; C[N+]12CCc3cc4c(cc
    3C1Cc5ccc6c(c5C2)OCO6)OCO4; C[N@@+]12CCc
    3cc4c(cc3[C@@H]1Cc5ccc6c(c5C2)OCO6)OCO4    		 (5S,12bS)-5-methyl-6,7,12b,13-tetrahydro-2H,4H,10H-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-5-ium
    36606
    SYU    		 2 C13 H10 F6 N2 O S InChI=1S/C13H10F6N2OS/c14
    -12(15,16)8-2-1-7(10(3-8)
    13(17,18)19)4-21-5-9(6-22
    )20-11(21)23/h1-3,5,22H,4
    ,6H2,(H,20,23);
    WXKONROFPLKHOA-UHFFFAOYSA-N    		 c1cc(c(cc1C(F)(F)F)C(F)(F)F)CN2C=C(NC2=S
    )CO; OCC1=CN(Cc2ccc(cc2C(F)(F)F)C(F)(F)F
    )C(=S)N1    		 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-(hydroxymethyl)-1~{H}-imidazole-2-thione
    36607
    SYV
    ZINC000004418082    		 2 C8 H8 N2 O2 InChI=1S/C8H8N2O2/c1-10-6
    -3-2-5(9)4-7(6)12-8(10)11
    /h2-4H,9H2,1H3;
    FPNLXQSOWBNXCN-UHFFFAOYSA-N    		 CN1c2ccc(cc2OC1=O)N; CN1C(=O)Oc2cc(N)ccc
    12    		 6-azanyl-3-methyl-1,3-benzoxazol-2-one
    36608
    SYW    		 11 C22 H22 N4 O5 S InChI=1S/C22H22N4O5S/c1-1
    4-13-25(21(27)16-3-6-19-1
    5(11-16)7-8-24(19)2)9-10-
    26(14)32(29,30)17-4-5-18-
    20(12-17)31-22(28)23-18/h
    3-8,11-12,14H,9-10,13H2,1
    -2H3,(H,23,28)/t14-/m1/s1;
    RNXDBFXSUVUJIV-CQSZACIVSA-N    		 CC1CN(CCN1S(=O)(=O)c2ccc3c(c2)OC(=O)N3)C
    (=O)c4ccc5c(c4)ccn5C; C[C@@H]1CN(CCN1S(=
    O)(=O)c2ccc3c(c2)OC(=O)N3)C(=O)c4ccc5c(c
    4)ccn5C; C[CH]1CN(CCN1[S](=O)(=O)c2ccc3N
    C(=O)Oc3c2)C(=O)c4ccc5n(C)ccc5c4; C[C@@H
    ]1CN(CCN1[S](=O)(=O)c2ccc3NC(=O)Oc3c2)C(
    =O)c4ccc5n(C)ccc5c4    		 (R)-6-((2-methyl-4-(1-methyl-1H-indole-5-carbonyl)piperazin-1-yl)sulfonyl)benzo[d]oxazol-2(3H)-one;
    6-[(2~{R})-2-methyl-4-(1-methylindol-5-yl)carbonyl-piperazin-1-yl]sulfonyl-3~{H}-1,3-benzoxazol-2-one;
    TH7755
    36609
    SYX
    ZINC000023379509    		 1 C10 H18 N2 O2 InChI=1S/C10H18N2O2/c1-11
    -4-6-12(7-5-11)10(13)9-3-
    2-8-14-9/h9H,2-8H2,1H3/t9
    -/m1/s1;
    ZSHARPJAQXGCMB-SECBINFHSA-N    		 CN1CCN(CC1)C(=O)[C@H]2CCCO2; CN1CCN(CC1)
    C(=O)C2CCCO2; O=C(N1CCN(C)CC1)C1CCCO1; C
    N1CCN(CC1)C(=O)[CH]2CCCO2    		 (4-methylpiperazin-1-yl)[(2R)-oxolan-2-yl]methanone
    36610
    SYY
    CHEMBL1288895
    ZINC000000082427    		 1 C12 H11 N O3 S2 InChI=1S/C12H11NO3S2/c1-1
    6-12(15)11-9(4-6-18-11)13
    -10(14)7-8-3-2-5-17-8/h2-
    6H,7H2,1H3,(H,13,14);
    CXOCENPNQSXLGZ-UHFFFAOYSA-N    		 COC(=O)c1c(ccs1)NC(=O)Cc2cccs2; COC(=O)c
    1sccc1NC(=O)Cc2sccc2; O=C(Nc1c(scc1)C(=O
    )OC)Cc2sccc2    		 methyl 3-[(thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
    36611
    SYZ    		 1 C13 H14 N2 O3 S InChI=1S/C13H14N2O3S/c1-9
    -3-2-4-10(7-9)12(17)14-5-
    6-15-11(16)8-19-13(15)18/
    h2-4,7H,5-6,8H2,1H3,(H,14
    ,17);
    LNKJOLQQLIVVPE-UHFFFAOYSA-N    		 Cc1cccc(c1)C(=O)NCCN2C(=O)CSC2=O N-(2-(2,4-dioxothiazolidin-3-yl)ethyl)-3-methylbenzamide;
    ~{N}-[2-[2,4-bis(oxidanylidene)-1,3-thiazolidin-3-yl]ethyl]-3-methyl-benzamide
    36612
    SZ0
    ZINC000098209430    		 0 C21 H27 N3 O5 S InChI=1S/C21H27N3O5S/c22-
    18(12-15-4-2-1-3-5-15)20(
    25)14-24-11-8-17(13-19(24
    )21(26)27)30(28,29)16-6-9
    -23-10-7-16/h1-7,9-10,17-
    20,25H,8,11-14,22H2,(H,26
    ,27)/t17-,18+,19+,20-/m1/
    s1;
    BRDCMHZQQAMYPV-FUMNGEBKSA-N    		 N[C@@H](Cc1ccccc1)[C@H](O)CN2CC[C@H](C[C
    @H]2C(O)=O)[S](=O)(=O)c3ccncc3; c1ccc(cc
    1)CC(C(CN2CCC(CC2C(=O)O)S(=O)(=O)c3ccncc
    3)O)N; c1ccc(cc1)C[C@@H]([C@@H](C[N@@]2C
    C[C@H](C[C@H]2C(=O)O)S(=O)(=O)c3ccncc3)O
    )N; N[CH](Cc1ccccc1)[CH](O)CN2CC[CH](C[C
    H]2C(O)=O)[S](=O)(=O)c3ccncc3; O=C(O)C2N
    (CC(O)C(N)Cc1ccccc1)CCC(C2)S(=O)(=O)c3cc
    ncc3    		 (2S,4R)-1-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-4-(pyridin-4-ylsulfonyl)piperidine-2-carboxylic acid
    36613
    SZ1
    CHEMBL1171864
    ZINC000003797742    		 3 C7 H15 N InChI=1S/C7H15N/c8-7-5-3-
    1-2-4-6-7/h7H,1-6,8H2;
    VXVVUHQULXCUPF-UHFFFAOYSA-N    		 C1CCCC(CC1)N; NC1CCCCCC1 cycloheptanamine
    36614
    SZ2
    CHEMBL2069803
    ZINC000000445989    		 2 C13 H15 N3 O InChI=1S/C13H15N3O/c1-2-4
    -11(5-3-1)13-15-12(16-17-
    13)10-6-8-14-9-7-10/h6-9,
    11H,1-5H2;
    XXTHMVRJMJIERU-UHFFFAOYSA-N    		 c1cnccc1c2nc(on2)C3CCCCC3; C1CCC(CC1)c2o
    nc(n2)c3ccncc3    		 5-cyclohexyl-3-(pyridin-4-yl)-1,2,4-oxadiazole;
    5-cyclohexyl-3-pyridin-4-yl-1,2,4-oxadiazole
    36615
    SZ3
    ZINC000100005118    		 1 C6 H13 N O InChI=1S/C6H13NO/c7-5-1-3
    -6(8)4-2-5/h5-6,8H,1-4,7H
    2/t5-,6-;
    IMLXLGZJLAOKJN-IZLXSQMJSA-N    		 OC1CCC(N)CC1; N[C@@H]1CC[C@@H](O)CC1; C1
    CC(CCC1N)O; N[CH]1CC[CH](O)CC1    		 trans-4-aminocyclohexanol
    36616
    SZ4
    CHEMBL468622
    ZINC000000388378    		 5 C8 H11 N O InChI=1S/C8H11NO/c1-10-8-
    4-2-3-7(5-8)6-9/h2-5H,6,9
    H2,1H3;
    GRRIMVWABNHKBX-UHFFFAOYSA-N    		 COc1cccc(CN)c1; COc1cccc(c1)CN; O(c1cc(c
    cc1)CN)C    		 1-(3-methoxyphenyl)methanamine
    36617
    SZ5
    CHEMBL3289109
    ZINC000008714038    		 2 C15 H12 N2 O InChI=1S/C15H12N2O/c1-10-
    6-8-11(9-7-10)14-16-13-5-
    3-2-4-12(13)15(18)17-14/h
    2-9H,1H3,(H,16,17,18);
    UTEHUKGJDLVHIH-UHFFFAOYSA-N    		 Cc1ccc(cc1)C2=Nc3ccccc3C(=O)N2 2-(4-METHYLPHENYL)-3,4-DIHYDROQUINAZOLIN-4-ONE
    36618
    SZ6
    CHEMBL3727577    		 1 C28 H23 Cl F2 N4 O4 InChI=1S/C28H23ClF2N4O4/c
    1-16-13-33-28(29)34-24(16
    )19-6-8-20(9-7-19)35(27(3
    9)22-11-10-21(36)12-23(22
    )37)15-18-4-2-17(3-5-18)1
    4-32-26(38)25(30)31/h2-13
    ,25,36-37H,14-15H2,1H3,(H
    ,32,38);
    LCGNLQSOSJFLKR-UHFFFAOYSA-N    		 Clc4nc(c3ccc(N(C(=O)c1ccc(O)cc1O)Cc2ccc(
    cc2)CNC(=O)C(F)F)cc3)c(cn4)C; Cc1cnc(Cl)
    nc1c2ccc(cc2)N(Cc3ccc(CNC(=O)C(F)F)cc3)C
    (=O)c4ccc(O)cc4O; Cc1cnc(nc1c2ccc(cc2)N(
    Cc3ccc(cc3)CNC(=O)C(F)F)C(=O)c4ccc(cc4O)
    O)Cl    		 N-[4-(2-chloro-5-methylpyrimidin-4-yl)phenyl]-N-(4-{[(difluoroacetyl)amino]methyl}benzyl)-2,4-dihydroxybenzamide
    36619
    SZ7
    ZINC000000438924    		 5 C9 H10 N2 O S InChI=1S/C9H10N2OS/c12-9(
    7-3-4-7)11-10-6-8-2-1-5-1
    3-8/h1-2,5-7H,3-4H2,(H,11
    ,12)/b10-6+;
    WQCIBERJKZYXCC-UXBLZVDNSA-N    		 O=C(NN=Cc1sccc1)C2CC2; O=C(N/N=C/c1sccc1
    )C2CC2; c1cc(sc1)/C=N/NC(=O)C2CC2; c1cc(
    sc1)C=NNC(=O)C2CC2    		 ~{N}-[(~{E})-thiophen-2-ylmethylideneamino]cyclopropanecarboxamide
    36620
    SZ8
    ZINC000022026870    		 1 C7 H14 N2 O2 InChI=1S/C7H14N2O2/c1-9-4
    -5(8)3-6(9)7(10)11-2/h5-6
    H,3-4,8H2,1-2H3/t5-,6+/m1
    /s1;
    WWDRZXVUQYMTLY-RITPCOANSA-N    		 CN1CC(CC1C(=O)OC)N; CN1C[C@@H](C[C@H]1C(
    =O)OC)N; COC(=O)[C@@H]1C[C@@H](N)CN1C; C
    OC(=O)[CH]1C[CH](N)CN1C; O=C(OC)C1N(C)CC
    (N)C1    		 methyl (4R)-4-amino-1-methyl-L-prolinate
    36621
    SZ9
    CHEMBL4554784
    ZINC000000158519    		 1 C7 H11 N O InChI=1S/C7H11NO/c1-5-3-7
    (4-8)6(2)9-5/h3H,4,8H2,1-
    2H3;
    AGQXLVABIKZJJG-UHFFFAOYSA-N    		 Cc1oc(C)c(CN)c1; Cc1cc(c(o1)C)CN; o1c(cc
    (c1C)CN)C    		 1-(2,5-dimethylfuran-3-yl)methanamine
    36622
    SZA
    ZINC000036622743    		 4 C12 H12 N2 O S InChI=1S/C12H12N2OS/c15-1
    2(10-3-6-13-7-4-10)14-8-5
    -11-2-1-9-16-11/h1-4,6-7,
    9H,5,8H2,(H,14,15);
    MBRRKSONRBUYSE-UHFFFAOYSA-N    		 O=C(NCCc1sccc1)c2ccncc2; c1cc(sc1)CCNC(=
    O)c2ccncc2    		 ~{N}-(2-thiophen-2-ylethyl)pyridine-4-carboxamide
    36623
    SZB
    CHEMBL387762
    ZINC000005133132    		 15 C4 H3 N O2 InChI=1S/C4H3NO2/c6-3-1-2
    -4(7)5-3/h1-2H,(H,5,6,7);
    PEEHTFAAVSWFBL-UHFFFAOYSA-N    		 C1=CC(=O)NC1=O; O=C1NC(=O)C=C1 succinimide;
    pyrrolidine-2,5-dione;
    pyrrole-2,5-dione;
    2,5-pyrrolidinedione
    36624
    SZC
    ZINC000584905687    		 1 C19 H18 F3 N3 O2 S InChI=1S/C19H18F3N3O2S/c2
    0-19(21,22)13-10-8-12(9-1
    1-13)18-23-15-6-3-7-16(17
    (15)24-18)28(26,27)25-14-
    4-1-2-5-14/h3,6-11,14,25H
    ,1-2,4-5H2,(H,23,24);
    BCAADIRANQOVRJ-UHFFFAOYSA-N    		 c1cc2c(c(c1)S(=O)(=O)NC3CCCC3)[nH]c(n2)c
    4ccc(cc4)C(F)(F)F; FC(F)(F)c1ccc(cc1)c2[
    nH]c3c(cccc3[S](=O)(=O)NC4CCCC4)n2    		 N-cyclopentyl-2-[4-(trifluoromethyl)phenyl]-3H-benzimidazole-4-sulfonamide
    36625
    SZD    		 1 C20 H13 F5 N2 O4 S InChI=1S/C20H13F5N2O4S/c2
    1-13-8-12(9-14(22)10-13)1
    9(28)26-16-2-1-3-18(11-16
    )32(29,30)27-15-4-6-17(7-
    5-15)31-20(23,24)25/h1-11
    ,27H,(H,26,28);
    VSBQYLPAMTYZNU-UHFFFAOYSA-N    		 Fc1cc(F)cc(c1)C(=O)Nc2cccc(c2)[S](=O)(=O
    )Nc3ccc(OC(F)(F)F)cc3; c1cc(cc(c1)S(=O)(
    =O)Nc2ccc(cc2)OC(F)(F)F)NC(=O)c3cc(cc(c3
    )F)F    		 3,5-bis(fluoranyl)-~{N}-[3-[[4-(trifluoromethyloxy)phenyl]sulfamoyl]phenyl]benzamide
    36626
    SZE
    ZINC000267774015    		 3 C10 H12 F N3 O InChI=1S/C10H12FN3O/c1-13
    -5-6-14(7-9(13)15)10-8(11
    )3-2-4-12-10/h2-4H,5-7H2,
    1H3;
    LOFSFVFRUNIULW-UHFFFAOYSA-N    		 CN1CCN(CC1=O)c2c(cccn2)F; CN1CCN(CC1=O)c
    2ncccc2F; CN1CC[N@](CC1=O)c2c(cccn2)F    		 4-(3-fluoranylpyridin-2-yl)-1-methyl-piperazin-2-one;
    4-(3-fluoropyridin-2-yl)-1-methylpiperazin-2-one
    36627
    SZF    		 0 C13 H16 N2 O3 InChI=1S/C13H16N2O3/c1-14
    -11(13(16)17)7-9-8-15(18-
    2)12-6-4-3-5-10(9)12/h3-6
    ,8,11,14H,7H2,1-2H3,(H,16
    ,17)/t11-/m0/s1;
    WVNHXKXDYLJPPY-NSHDSACASA-N    		 CN[CH](Cc1cn(OC)c2ccccc12)C(O)=O; CN[C@@
    H](Cc1cn(c2c1cccc2)OC)C(=O)O; CNC(Cc1cn(
    c2c1cccc2)OC)C(=O)O; CN[C@@H](Cc1cn(OC)c
    2ccccc12)C(O)=O; O=C(O)C(NC)Cc1cn(OC)c2c
    cccc21    		 1-methoxy-N-methyl-L-tryptophan
    36628
    SZG    		 1 C20 H13 Cl F4 N2 O4 S InChI=1S/C20H13ClF4N2O4S/
    c21-17-6-5-16(10-18(17)26
    -19(28)11-7-12(22)9-13(23
    )8-11)32(29,30)27-14-1-3-
    15(4-2-14)31-20(24)25/h1-
    10,20,27H,(H,26,28);
    NAGQOJQGBKEXGZ-UHFFFAOYSA-N    		 FC(F)Oc1ccc(N[S](=O)(=O)c2ccc(Cl)c(NC(=O
    )c3cc(F)cc(F)c3)c2)cc1; c1cc(ccc1NS(=O)(
    =O)c2ccc(c(c2)NC(=O)c3cc(cc(c3)F)F)Cl)OC
    (F)F    		 ~{N}-[5-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]-2-chloranyl-phenyl]-3,5-bis(fluoranyl)benzamide
    36629
    SZH    		 2 C13 H25 F3 N2 O9 P2 InChI=1S/C13H25F3N2O9P2/c
    1-9(6-7-26-29(23,24)27-28
    (20,21)22)4-3-5-10(2)8-25
    -12(19)11(18-17)13(14,15)
    16/h6,10-11,18H,3-5,7-8,1
    7H2,1-2H3,(H,23,24)(H2,20
    ,21,22)/b9-6+/t10-,11?/m0
    /s1;
    KFWDKULCUAWZLX-NPZMFMJXSA-N    		 CC(CCCC(=CCOP(=O)(O)OP(=O)(O)O)C)COC(=O)
    C(C(F)(F)F)NN; C[C@@H](CCC/C(=C/CO[P@@](
    =O)(O)OP(=O)(O)O)/C)COC(=O)C(C(F)(F)F)NN
    ; C[CH](CCCC(C)=CCO[P](O)(=O)O[P](O)(O)=
    O)COC(=O)[CH](NN)C(F)(F)F; C[C@@H](CCCC(
    /C)=C/CO[P](O)(=O)O[P](O)(O)=O)COC(=O)[C
    @H](NN)C(F)(F)F    		 (2S,6E)-8-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}-2,6-dimethyloct-6-en-1-yl (2S)-3,3,3-trifluoro-2-hydrazinopropanoate
    36630
    SZI    		 2 C17 H14 B F6 N2 O3 S InChI=1S/C17H14BF6N2O3S/c
    19-16(20,21)11-6-5-10(12(
    7-11)17(22,23)24)8-26-14-
    4-2-1-3-13(14)25-15(26)30
    -9-18(27,28)29/h1-7,27-29
    H,8-9H2;
    KHOQXIARLAATHE-UHFFFAOYSA-N    		 O[B](O)(O)CSc1nc2ccccc2n1Cc3ccc(cc3C(F)(
    F)F)C(F)(F)F; B(CSc1nc2ccccc2n1Cc3ccc(cc
    3C(F)(F)F)C(F)(F)F)(O)(O)O    		 [1-[[2,4-bis(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]sulfanylmethyl-$l^{3}-oxidanyl-bis(oxidanyl)boron
    36631
    SZJ    		 1 C20 H14 F4 N2 O4 S InChI=1S/C20H14F4N2O4S/c2
    1-13-8-12(9-14(22)10-13)1
    9(27)25-16-2-1-3-18(11-16
    )31(28,29)26-15-4-6-17(7-
    5-15)30-20(23)24/h1-11,20
    ,26H,(H,25,27);
    RCXBNPJQQXMWGZ-UHFFFAOYSA-N    		 c1cc(cc(c1)S(=O)(=O)Nc2ccc(cc2)OC(F)F)NC
    (=O)c3cc(cc(c3)F)F; FC(F)Oc1ccc(N[S](=O)
    (=O)c2cccc(NC(=O)c3cc(F)cc(F)c3)c2)cc1    		 ~{N}-[3-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]phenyl]-3,5-bis(fluoranyl)benzamide
    36632
    SZK
    CHEMBL1893032
    ZINC000000513479    		 2 C14 H15 N3 O InChI=1S/C14H15N3O/c1-2-1
    7-13-8-4-3-7-12(13)16-14(
    17)15-10-11-6-5-9-18-11/h
    3-9H,2,10H2,1H3,(H,15,16);
    XVKUMXLSEKBYCF-UHFFFAOYSA-N    		 CCn1c(NCc2occc2)nc3ccccc13; CCn1c2ccccc2
    nc1NCc3ccco3    		 (1-ethyl-1H-benzoimidazol-2-yl)-furan-2-ylmethyl-aminee;
    1-ethyl-~{N}-(furan-2-ylmethyl)benzimidazol-2-amine
    36633
    SZL
    CHEMBL305107
    ZINC000004692471    		 1 C6 H6 N4 O InChI=1S/C6H6N4O/c1-11-6-
    4-5(8-2-7-4)9-3-10-6/h2-3
    H,1H3,(H,7,8,9,10);
    GOILPRCCOREWQE-UHFFFAOYSA-N    		 COc1ncnc2[nH]cnc12; COc1c2c([nH]cn2)ncn1 6-METHOXY-9H-PURINE
    36634
    SZN    		 1 C14 H16 N2 O3 InChI=1S/C14H16N2O3/c1-10
    -3-2-4-11(9-10)14(19)15-7
    -8-16-12(17)5-6-13(16)18/
    h2-4,9H,5-8H2,1H3,(H,15,1
    9);
    YVZULSNTKFDGEM-UHFFFAOYSA-N    		 Cc1cccc(c1)C(=O)NCCN2C(=O)CCC2=O N-[2-(2,5-Dioxopyrrolidin-1-yl)ethyl]-3-methylbenzamide;
    ~{N}-[2-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]ethyl]-3-methyl-benzamide
    36635
    SZO    		 1 C22 H18 N2 O4 InChI=1S/C22H18N2O4/c1-13
    -15(21(27)20-17(25)8-5-9-
    18(20)26)10-11-16-19(13)2
    2(28)24(12-23-16)14-6-3-2
    -4-7-14/h2-4,6-7,10-12,25
    H,5,8-9H2,1H3;
    YZIDJGZJJXADLD-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C=N2)c3ccccc3)C(=O)C4=
    C(CCCC4=O)O; Cc1c(ccc2N=CN(C(=O)c12)c3cc
    ccc3)C(=O)C4=C(O)CCCC4=O    		 5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazolin-4-one
    36636
    SZP    		 1 C20 H12 Cl F5 N2 O4 S InChI=1S/C20H12ClF5N2O4S/
    c21-17-6-5-16(10-18(17)27
    -19(29)11-7-12(22)9-13(23
    )8-11)33(30,31)28-14-1-3-
    15(4-2-14)32-20(24,25)26/
    h1-10,28H,(H,27,29);
    HMZYFFHZWUTOLH-UHFFFAOYSA-N    		 c1cc(ccc1NS(=O)(=O)c2ccc(c(c2)NC(=O)c3cc
    (cc(c3)F)F)Cl)OC(F)(F)F; Fc1cc(F)cc(c1)C
    (=O)Nc2cc(ccc2Cl)[S](=O)(=O)Nc3ccc(OC(F)
    (F)F)cc3; N(S(c1cc(c(Cl)cc1)NC(=O)c2cc(c
    c(c2)F)F)(=O)=O)c3ccc(cc3)OC(F)(F)F    		 N-(2-chloro-5-{[4-(trifluoromethoxy)phenyl]sulfamoyl}phenyl)-3,5-difluorobenzamide
    36637
    SZQ
    CHEMBL32969
    ZINC000001621053    		 10 C11 H12 O4 InChI=1S/C11H12O4/c1-14-1
    0-7-8(3-5-9(10)12)4-6-11(
    13)15-2/h3-7,12H,1-2H3/b6
    -4+;
    AUJXJFHANFIVKH-GQCTYLIASA-N    		 COc1cc(ccc1O)C=CC(=O)OC; COc1cc(ccc1O)/C
    =C/C(=O)OC; COC(=O)C=Cc1ccc(O)c(OC)c1; C
    OC(=O)\C=C\c1ccc(O)c(OC)c1    		 Trans-methylferulate;
    methyl (~{E})-3-(3-methoxy-4-oxidanyl-phenyl)prop-2-enoate
    36638
    SZR    		 0 C5 H7 N O3 InChI=1S/C5H7NO3/c6-3-1-2
    -4(7)5(8)9/h4,7H,1-2H2,(H
    ,8,9)/t4-/m1/s1;
    UKXWUSDTTHLVST-SCSAIBSYSA-N    		 C(CC(C(=O)O)O)C#N; O=C(O)C(O)CCC#N; O[CH
    ](CCC#N)C(O)=O; O[C@H](CCC#N)C(O)=O; C(C
    [C@H](C(=O)O)O)C#N    		 (2R)-4-cyano-2-hydroxybutanoic acid
    36639
    SZS
    CHEMBL4749475    		 2 C17 H22 O9 InChI=1S/C17H22O9/c1-23-1
    7-15(22)16(14(21)11(8-18)
    25-17)26-13(20)7-12(19)24
    -9-10-5-3-2-4-6-10/h2-6,1
    1,14-18,21-22H,7-9H2,1H3/
    t11-,14+,15-,16+,17-/m1/s
    1;
    NMJLHFMLSWSVNI-GNXUOLQESA-N    		 CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OC(=O)C
    C(=O)OCc2ccccc2)[C@H]1O; CO[C@H]1[C@@H](
    [C@H]([C@H]([C@H](O1)CO)O)OC(=O)CC(=O)OC
    c2ccccc2)O; CO[CH]1O[CH](CO)[CH](O)[CH](
    OC(=O)CC(=O)OCc2ccccc2)[CH]1O; C1(C(O)C(
    C(C(O1)CO)O)OC(=O)CC(=O)OCc2ccccc2)OC; C
    OC1C(C(C(C(O1)CO)O)OC(=O)CC(=O)OCc2ccccc
    2)O    		 methyl 3-O-[3-(benzyloxy)-3-oxopropanoyl]-beta-D-galactopyranoside
    36640
    SZU
    CHEMBL4596566
    DB17692    		 2 C21 H21 F N6 O2 InChI=1S/C21H21FN6O2/c22-
    14-4-3-9-24-17(14)12-25-2
    1(29)18-13-30-20(28-18)8-
    11-23-10-7-19-26-15-5-1-2
    -6-16(15)27-19/h1-6,9,13,
    23H,7-8,10-12H2,(H,25,29)
    (H,26,27);
    KNYVRFXIVWUGBZ-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)CCNCCc3nc(co3)C(=O)N
    Cc4c(cccn4)F; Fc1cccnc1CNC(=O)c2coc(CCNC
    Cc3[nH]c4ccccc4n3)n2    		 2-[2-[2-(1~{H}-benzimidazol-2-yl)ethylamino]ethyl]-~{N}-[(3-fluoranylpyridin-2-yl)methyl]-1,3-oxazole-4-carboxamide
    36641
    SZV    		 2 C20 H14 N4 O5 InChI=1S/C20H14N4O5/c25-1
    5-4-2-1-3-13(15)17-18(24-
    8-7-21-10-16(24)23-17)22-
    11-5-6-12(19(26)27)14(9-1
    1)20(28)29/h1-10,22,25H,(
    H,26,27)(H,28,29);
    XBODYKBLJPPTJV-UHFFFAOYSA-N    		 c1ccc(c(c1)c2c(n3ccncc3n2)Nc4ccc(c(c4)C(
    =O)O)C(=O)O)O; c2(c(n1c(cncc1)n2)Nc3ccc(
    c(C(O)=O)c3)C(O)=O)c4c(cccc4)O; OC(=O)c1
    ccc(Nc2n3ccncc3nc2c4ccccc4O)cc1C(O)=O    		 4-{[2-(2-hydroxyphenyl)imidazo[1,2-a]pyrazin-3-yl]amino}benzene-1,2-dicarboxylic acid
    36642
    SZW
    CHEMBL5081917    		 1 C19 H21 Cl N6 InChI=1S/C19H21ClN6/c1-25
    (14-4-2-8-26(11-14)9-3-7-
    21)19-17-15-6-5-13(20)10-
    16(15)24-18(17)22-12-23-1
    9/h5-6,10,12,14H,2-4,8-9,
    11H2,1H3,(H,22,23,24)/t14
    -/m0/s1;
    DLORPOXOKVMFDB-AWEZNQCLSA-N    		 CN(c1c2c3ccc(cc3[nH]c2ncn1)Cl)[C@H]4CCCN
    (C4)CCC#N; CN([C@H]1CCCN(CCC#N)C1)c2ncnc
    3[nH]c4cc(Cl)ccc4c23; CN(c1c2c3ccc(cc3[n
    H]c2ncn1)Cl)C4CCCN(C4)CCC#N; CN([CH]1CCC
    N(CCC#N)C1)c2ncnc3[nH]c4cc(Cl)ccc4c23    		 3-[(3~{S})-3-[(7-chloranyl-9~{H}-pyrimido[4,5-b]indol-4-yl)-methyl-amino]piperidin-1-yl]propanenitrile
    36643
    SZX
    ZINC000032912547    		 1 C10 H12 N2 O3 InChI=1S/C10H12N2O3/c13-1
    0(8-7-14-5-6-15-8)12-9-3-
    1-2-4-11-9/h1-4,8H,5-7H2,
    (H,11,12,13)/t8-/m1/s1;
    MYQOETKNJQIOKN-MRVPVSSYSA-N    		 c1ccnc(c1)NC(=O)[C@H]2COCCO2; O=C(Nc1ccc
    cn1)[C@H]2COCCO2; O=C(Nc1ccccn1)C1COCCO1
    ; c1ccnc(c1)NC(=O)C2COCCO2; O=C(Nc1ccccn
    1)[CH]2COCCO2    		 (2R)-N-(pyridin-2-yl)-1,4-dioxane-2-carboxamide
    36644
    SZY
    ZINC000022200301    		 6 C8 H10 N2 O InChI=1S/C8H10N2O/c1-6-3-
    4-9-5-8(6)10-7(2)11/h3-5H
    ,1-2H3,(H,10,11);
    WRPYDRDMRXJIJA-UHFFFAOYSA-N    		 CC(=O)Nc1cnccc1C; c1(ccncc1NC(C)=O)C; Cc
    1ccncc1NC(=O)C    		 N-(4-methylpyridin-3-yl)acetamide
    36645
    SZZ
    ZINC000013527691    		 1 C10 H17 N O9 S2 InChI=1S/C10H17NO9S2/c1-2
    -3-6(11-20-22(16,17)18)21
    -10-9(15)8(14)7(13)5(4-12
    )19-10/h2,5,7-10,12-15H,1
    ,3-4H2,(H,16,17,18)/b11-6
    +/t5-,7-,8+,9-,10+/m1/s1;
    PHZOWSSBXJXFOR-PTGZALFTSA-N    		 C=CCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O
    )O; OC[C@H]1O[C@@H](SC(/CC=C)=N/O[S](O)(
    =O)=O)[C@H](O)[C@@H](O)[C@@H]1O; OC[CH]1
    O[CH](SC(CC=C)=NO[S](O)(=O)=O)[CH](O)[CH
    ](O)[CH]1O; C=CC/C(=N\OS(=O)(=O)O)/S[C@H
    ]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O    		 Sinigrin
    36646
    T    		 0 C10 H15 N2 O8 P InChI=1/C10H15N2O8P/c1-5-
    3-12(10(15)11-9(5)14)8-2-
    6(13)7(20-8)4-19-21(16,17
    )18/h3,6-8,13H,2,4H2,1H3,
    (H,11,14,15)(H2,16,17,18)
    /t6-,7+,8+/m0/s1/f/h11,16
    -17H;
    GYOZYWVXFNDGLU-IUUZYFMUDD    		 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'-MONOPHOSPHATE
    36647
    T00
    ZINC000034191742    		 0 C19 H24 N2 O3 InChI=1S/C19H24N2O3/c20-1
    6(11-14-7-3-1-4-8-14)18(2
    2)13-21-17(19(23)24)12-15
    -9-5-2-6-10-15/h1-10,16-1
    8,21-22H,11-13,20H2,(H,23
    ,24)/t16-,17-,18+/m0/s1;
    CZBXMSVQJQIYRS-OKZBNKHCSA-N    		 N[C@@H](Cc1ccccc1)[C@H](O)CN[C@@H](Cc2cc
    ccc2)C(O)=O; c1ccc(cc1)CC(C(CNC(Cc2ccccc
    2)C(=O)O)O)N; c1ccc(cc1)C[C@@H]([C@@H](C
    N[C@@H](Cc2ccccc2)C(=O)O)O)N; N[CH](Cc1c
    cccc1)[CH](O)CN[CH](Cc2ccccc2)C(O)=O; O=
    C(O)C(NCC(O)C(N)Cc1ccccc1)Cc2ccccc2    		 N-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-phenylalanine
    36648
    T01
    ZINC000043208703    		 1 C20 H25 F N3 O13 P InChI=1S/C20H25FN3O13P/c2
    1-11-3-1-10(2-4-11)17(28)
    23-12(18(29)30)5-7-15(25)
    22-14(20(33)34)9-37-38(35
    ,36)24-13(19(31)32)6-8-16
    (26)27/h1-4,12-14H,5-9H2,
    (H,22,25)(H,23,28)(H,26,2
    7)(H,29,30)(H,31,32)(H,33
    ,34)(H2,24,35,36)/t12-,13
    -,14-/m0/s1;
    MVGKQICKXWWQHS-IHRRRGAJSA-N    		 c1cc(ccc1C(=O)NC(CCC(=O)NC(COP(=O)(NC(CC
    C(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F; c1cc(cc
    c1C(=O)N[C@@H](CCC(=O)N[C@@H](COP(=O)(N[
    C@@H](CCC(=O)O)C(=O)O)O)C(=O)O)C(=O)O)F;
    OC(=O)CC[CH](N[P](O)(=O)OC[CH](NC(=O)CC
    [CH](NC(=O)c1ccc(F)cc1)C(O)=O)C(O)=O)C(O
    )=O; OC(=O)CC[C@H](N[P](O)(=O)OC[C@H](NC
    (=O)CC[C@H](NC(=O)c1ccc(F)cc1)C(O)=O)C(O
    )=O)C(O)=O; O=C(c1ccc(F)cc1)NC(C(=O)O)CC
    C(=O)NC(C(=O)O)COP(=O)(O)NC(C(=O)O)CCC(=
    O)O    		 N-(4-fluorobenzoyl)-L-gamma-glutamyl-O-[(S)-{[(1S)-1,3-dicarboxypropyl]amino}(hydroxy)phosphoryl]-L-serine
    36649
    T02
    CHEMBL4454999    		 1 C17 H16 Cl N3 O2 InChI=1S/C17H16ClN3O2/c1-
    9(2)15-14-13(17(22)23)8-1
    0(3)19-16(14)21(20-15)12-
    6-4-11(18)5-7-12/h4-9H,1-
    3H3,(H,22,23);
    LRMOBVZLNQXLBI-UHFFFAOYSA-N    		 Cc1cc(c2c(nn(c2n1)c3ccc(cc3)Cl)C(C)C)C(=
    O)O; CC(C)c1nn(c2ccc(Cl)cc2)c3nc(C)cc(C(
    O)=O)c13    		 1-(4-chlorophenyl)-6-methyl-3-propan-2-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
    36650
    T03
    CHEMBL568826
    ZINC000000507843    		 1 C9 H8 F N3 S InChI=1S/C9H8FN3S/c10-8-3
    -1-7(2-4-8)5-14-9-11-6-12
    -13-9/h1-4,6H,5H2,(H,11,1
    2,13);
    XLRSDRUBTQOPEY-UHFFFAOYSA-N    		 Fc1ccc(CSc2[nH]cnn2)cc1; c1cc(ccc1CSc2[n
    H]cnn2)F    		 3-[(4-fluorobenzyl)sulfanyl]-4H-1,2,4-triazole
    36651
    T04
    CHEMBL1738901
    ZINC000066166297    		 1 C23 H20 F N3 O6 S2 InChI=1S/C23H20FN3O6S2/c2
    4-16-6-3-13(9-15(16)20(30
    )26-17(22(32)33)7-8-19(28
    )29)11-25-14-4-1-12(2-5-1
    4)10-18-21(31)27-23(34)35
    -18/h1-6,9-10,17,25H,7-8,
    11H2,(H,26,30)(H,28,29)(H
    ,32,33)(H,27,31,34)/b18-1
    0-/t17-/m1/s1;
    NEGUDZMAJDITEM-RMFUMNGISA-N    		 c1cc(ccc1\C=C/2\C(=O)NC(=S)S2)NCc3ccc(c(
    c3)C(=O)NC(CCC(=O)O)C(=O)O)F; OC(=O)CC[C
    H](NC(=O)c1cc(CNc2ccc(cc2)C=C3SC(=S)NC3=
    O)ccc1F)C(O)=O; OC(=O)CC[C@@H](NC(=O)c1c
    c(CNc2ccc(cc2)\C=C3/SC(=S)NC3=O)ccc1F)C(
    O)=O; c1cc(ccc1C=C2C(=O)NC(=S)S2)NCc3ccc
    (c(c3)C(=O)NC(CCC(=O)O)C(=O)O)F    		 2-[[2-fluoro-5-[[[4-[(Z)-(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]phenyl]amino]methyl]phenyl]carbonylamino]pentanedioic acid
    36652
    T05
    CHEMBL2331741
    ZINC000095590855    		 2 C24 H25 N3 O7 S InChI=1S/C24H25N3O7S/c1-1
    5-5-3-7-18(11-15)34-21-12
    -19(8-9-20(21)23(29)30)35
    (32,33)26-10-4-6-17(14-26
    )27-13-16(2)22(28)25-24(2
    7)31/h3,5,7-9,11-13,17H,4
    ,6,10,14H2,1-2H3,(H,29,30
    )(H,25,28,31)/t17-/m0/s1;
    HYOKWKXYBOKTDO-KRWDZBQOSA-N    		 Cc1cccc(c1)Oc2cc(ccc2C(=O)O)S(=O)(=O)N3C
    CC[C@@H](C3)N4C=C(C(=O)NC4=O)C; Cc1cccc(
    Oc2cc(ccc2C(O)=O)[S](=O)(=O)N3CCC[CH](C3
    )N4C=C(C)C(=O)NC4=O)c1; Cc1cccc(c1)Oc2cc
    (ccc2C(=O)O)S(=O)(=O)N3CCCC(C3)N4C=C(C(=
    O)NC4=O)C; O=S(=O)(c2cc(Oc1cc(ccc1)C)c(C
    (=O)O)cc2)N4CCCC(N3C=C(C(=O)NC3=O)C)C4;
    Cc1cccc(Oc2cc(ccc2C(O)=O)[S](=O)(=O)N3CC
    C[C@@H](C3)N4C=C(C)C(=O)NC4=O)c1    		 4-{[(3S)-3-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)piperidin-1-yl]sulfonyl}-2-(3-methylphenoxy)benzoic acid
    36653
    T06
    CHEMBL4440299    		 1 C20 H22 F N3 O2 InChI=1S/C20H22FN3O2/c1-4
    -12(5-2)18-17-16(20(25)26
    )11-14(6-3)22-19(17)24(23
    -18)15-9-7-13(21)8-10-15/
    h7-12H,4-6H2,1-3H3,(H,25,
    26);
    IJUSQKANLCHLHY-UHFFFAOYSA-N    		 CCC(CC)c1nn(c2ccc(F)cc2)c3nc(CC)cc(C(O)=
    O)c13; CCc1cc(c2c(nn(c2n1)c3ccc(cc3)F)C(
    CC)CC)C(=O)O    		 6-ethyl-1-(4-fluorophenyl)-3-pentan-3-yl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
    36654
    T07
    CHEMBL569750
    ZINC000018177992    		 1 C9 H8 Cl2 N4 S InChI=1S/C9H8Cl2N4S/c10-6
    -2-1-5(7(11)3-6)4-16-9-13
    -8(12)14-15-9/h1-3H,4H2,(
    H3,12,13,14,15);
    ZOVIHJUPKVOGKF-UHFFFAOYSA-N    		 Nc1[nH]c(SCc2ccc(Cl)cc2Cl)nn1; c1cc(c(cc
    1Cl)Cl)CSc2[nH]c(nn2)N; Clc1ccc(c(Cl)c1)
    CSc2nnc(N)n2    		 5-[(2,4-dichlorobenzyl)sulfanyl]-4H-1,2,4-triazol-3-amine
    36655
    T08
    ZINC000095921084    		 1 C26 H38 O5 InChI=1S/C26H38O5/c1-17-1
    2-19(8-10-22(17)30-15-21(
    28)14-27)26(6,7)20-9-11-2
    3(18(2)13-20)31-16-24(29)
    25(3,4)5/h8-13,21,24,27-2
    9H,14-16H2,1-7H3/t21-,24-
    /m0/s1;
    QOQDEYISGNGHKZ-URXFXBBRSA-N    		 Cc1cc(ccc1OC[C@H](CO)O)C(C)(C)c2ccc(c(c2
    )C)OC[C@@H](C(C)(C)C)O; Cc1cc(ccc1OC[C@@
    H](O)CO)C(C)(C)c2ccc(OC[C@H](O)C(C)(C)C)
    c(C)c2; Cc1cc(ccc1OCC(CO)O)C(C)(C)c2ccc(
    c(c2)C)OCC(C(C)(C)C)O; Cc1cc(ccc1OC[CH](
    O)CO)C(C)(C)c2ccc(OC[CH](O)C(C)(C)C)c(C)
    c2; O(c1ccc(cc1C)C(c2ccc(OCC(O)C(C)(C)C)
    c(c2)C)(C)C)CC(O)CO    		 (2S)-3-{4-[2-(4-{[(2R)-2-hydroxy-3,3-dimethylbutyl]oxy}-3-methylphenyl)propan-2-yl]-2-methylphenoxy}propane-1,2-diol
    36656
    T09    		 0 C9 H19 N O2 InChI=1S/C9H19NO2/c1-3-4-
    5-7(2)6-8(10)9(11)12/h7-8
    H,3-6,10H2,1-2H3,(H,11,12
    )/t7-,8+/m1/s1;
    YPMMOCARISFQBS-SFYZADRCSA-N    		 CCCC[C@@H](C)C[C@@H](C(=O)O)N; CCCCC(C)C
    C(C(=O)O)N; NC(CC(C)CCCC)C(=O)O; CCCC[C@
    @H](C)C[C@H](N)C(O)=O; CCCC[CH](C)C[CH](
    N)C(O)=O    		 (2S,4R)-2-amino-4-methyloctanoic acid
    36657
    T0A
    ZINC000017324969    		 0 C7 H10 N4 O InChI=1S/C7H10N4O/c8-7-10
    -5-4(6(12)11-7)2-1-3-9-5/
    h1-3H2,(H4,8,9,10,11,12);
    PRQFDDYAWVNJMM-UHFFFAOYSA-N    		 NC1=NC2=C(CCCN2)C(=O)N1; C1CC2=C(NC1)N=C
    (NC2=O)N    		 5-deazatetrahydropterin
    36658
    T0B
    CHEMBL423294
    ZINC000002385764    		 2 C23 H27 N5 O4 InChI=1S/C23H27N5O4/c1-30
    -19-12-14-15(13-20(19)31-
    2)25-23(26-21(14)24)28-10
    -9-27(16-6-3-4-7-17(16)28
    )22(29)18-8-5-11-32-18/h5
    ,8,11-13,16-17H,3-4,6-7,9
    -10H2,1-2H3,(H2,24,25,26)
    /t16-,17+/m0/s1;
    XBRXTUGRUXGBPX-DLBZAZTESA-N    		 COc1cc2nc(nc(N)c2cc1OC)N3CCN([C@H]4CCCC[
    C@@H]34)C(=O)c5occc5; COc1cc2c(cc1OC)nc(
    nc2N)N3CCN([C@@H]4[C@H]3CCCC4)C(=O)c5ccc
    o5; COc1cc2nc(nc(N)c2cc1OC)N3CCN([CH]4CC
    CC[CH]34)C(=O)c5occc5; COc1cc2c(cc1OC)nc
    (nc2N)N3CCN(C4C3CCCC4)C(=O)c5ccco5    		 [(4~{a}~{R},8~{a}~{S})-4-(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-2,3,4~{a},5,6,7,8,8~{a}-octahydroquinoxalin-1-yl]-(furan-2-yl)methanone
    36659
    T0C    		 1 C27 H20 O4 InChI=1S/C27H20O4/c28-25-
    24(19-8-2-1-3-9-19)26(31-
    27(25)29)20-13-15-22(16-1
    4-20)30-17-21-11-6-10-18-
    7-4-5-12-23(18)21/h1-16,2
    6,28H,17H2/t26-/m1/s1;
    TUGRJQUAOWPYSJ-AREMUKBSSA-N    		 c1ccc(cc1)C2=C(C(=O)O[C@@H]2c3ccc(cc3)OC
    c4cccc5c4cccc5)O; OC1=C([C@H](OC1=O)c2cc
    c(OCc3cccc4ccccc34)cc2)c5ccccc5; OC1=C([
    CH](OC1=O)c2ccc(OCc3cccc4ccccc34)cc2)c5c
    cccc5; c1ccc(cc1)C2=C(C(=O)OC2c3ccc(cc3)
    OCc4cccc5c4cccc5)O    		 (2~{R})-2-[4-(naphthalen-1-ylmethoxy)phenyl]-4-oxidanyl-3-phenyl-2~{H}-furan-5-one
    36660
    T0D    		 4 C26 H38 Cl N3 O9 S InChI=1S/C26H38ClN3O9S/c1
    -15(2)11-20(30-25(34)38-1
    4-26(4,5)18-7-6-8-19(27)1
    3-18)23(33)29-21(12-17-9-
    10-28-22(17)32)24(39-16(3
    )31)40(35,36)37/h6-8,13,1
    5,17,20-21,24H,9-12,14H2,
    1-5H3,(H,28,32)(H,29,33)(
    H,30,34)(H,35,36,37)/t17-
    ,20-,21-,24+/m0/s1;
    VMQGICNJRCGQME-COFNMNJVSA-N    		 CC(C)CC(C(=O)NC(CC1CCNC1=O)C(OC(=O)C)S(=
    O)(=O)O)NC(=O)OCC(C)(C)c2cccc(c2)Cl; CC(
    C)C[CH](NC(=O)OCC(C)(C)c1cccc(Cl)c1)C(=O
    )N[CH](C[CH]2CCNC2=O)[CH](OC(C)=O)[S](O)
    (=O)=O; CC(COC(=O)NC(CC(C)C)C(NC(C(OC(C)
    =O)S(=O)(=O)O)CC1CCNC1=O)=O)(C)c2cc(ccc2
    )Cl; CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1C
    CNC1=O)[C@H](OC(=O)C)S(=O)(=O)O)NC(=O)OC
    C(C)(C)c2cccc(c2)Cl; CC(C)C[C@H](NC(=O)O
    CC(C)(C)c1cccc(Cl)c1)C(=O)N[C@@H](C[C@@H
    ]2CCNC2=O)[C@H](OC(C)=O)[S](O)(=O)=O    		 (2~{S})-~{N}-[(1~{R})-1-[bis($l^{1}-oxidanyl)-methoxy-$l^{5}-sulfanyl]-1-oxidanyl-3-[(3~{R})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]-2-[[[2-(3-chlorophenyl)-2-methyl-propoxy]-oxidanylidene-methyl]amino]-4-methyl-pentanamide
    36661
    T0E
    CHEMBL4090144    		 1 C24 H25 F N4 O4 InChI=1S/C24H25FN4O4/c25-
    21-3-1-15(9-20(21)24(30)2
    7-12-17-5-8-28-29-17)19-6
    -7-26-11-16(19)13-31-18-2
    -4-22-23(10-18)33-14-32-2
    2/h1-5,8-10,16,19,26H,6-7
    ,11-14H2,(H,27,30)(H,28,2
    9)/t16-,19-/m0/s1;
    XQUKEAYUAYTIBV-LPHOPBHVSA-N    		 c1cc(c(cc1C2CCNCC2COc3ccc4c(c3)OCO4)C(=O
    )NCc5ccn[nH]5)F; Fc1ccc(cc1C(=O)NCc2[nH]
    ncc2)[CH]3CCNC[CH]3COc4ccc5OCOc5c4; c1cc
    (c(cc1[C@@H]2CCNC[C@H]2COc3ccc4c(c3)OCO4
    )C(=O)NCc5ccn[nH]5)F; O=C(NCc1ccnn1)c2c(
    F)ccc(c2)C5C(COc4cc3OCOc3cc4)CNCC5; Fc1c
    cc(cc1C(=O)NCc2[nH]ncc2)[C@@H]3CCNC[C@H]
    3COc4ccc5OCOc5c4    		 5-[(3S,4R)-3-{[(2H-1,3-benzodioxol-5-yl)oxy]methyl}piperidin-4-yl]-2-fluoro-N-[(1H-pyrazol-5-yl)methyl]benzamide
    36662
    T0F    		 1 C24 H20 Cl F2 N5 O InChI=1S/C24H20ClF2N5O/c1
    -31-22(33)18-12-32(21-16(
    6-4-10-29-21)15-5-2-3-7-1
    9(15)25)13-24(18,30-23(31
    )28)17-11-14(26)8-9-20(17
    )27/h2-11,18H,12-13H2,1H3
    ,(H2,28,30)/t18-,24+/m0/s
    1;
    FCCKGIKLSVNPII-MHECFPHRSA-N    		 CN1C(=O)C2CN(CC2(NC1=N)c3cc(ccc3F)F)c4c(
    cccn4)c5ccccc5Cl; [H]/N=C/1\N[C@]2(CN(C[
    C@H]2C(=O)N1C)c3c(cccn3)c4ccccc4Cl)c5cc(
    ccc5F)F; CN1C(=N)N[C@]2(CN(C[C@H]2C1=O)c
    3ncccc3c4ccccc4Cl)c5cc(F)ccc5F; Clc1cccc
    c1c1cccnc1N1CC2(NC(=N)N(C)C(=O)C2C1)c1cc
    (F)ccc1F; CN1C(=N)N[C]2(CN(C[CH]2C1=O)c3
    ncccc3c4ccccc4Cl)c5cc(F)ccc5F    		 (2E,4aR,7aS)-6-[(3M)-3-(2-chlorophenyl)pyridin-2-yl]-7a-(2,5-difluorophenyl)-2-imino-3-methyloctahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one
    36663
    T0H    		 1 C27 H40 O3 InChI=1S/C27H40O3/c1-19-2
    1(17-23(28)18-25(19)29)12
    -11-20-9-8-16-27(4)22(13-
    14-24(20)27)10-6-5-7-15-2
    6(2,3)30/h6,11-12,23-25,2
    8-30H,1,5,7-9,13-18H2,2-4
    H3/b20-11+,21-12-/t10?,23
    -,24+,25+,27-/m1/s1;
    ZUEJBGWNHJHNIO-PIOXGFLRSA-N    		 CC12CCCC(=CC=C3CC(CC(C3=C)O)O)C1CCC2=C=C
    CCCC(C)(C)O; CC(C)(O)CCC[CH]=[C]=[C]1CC[
    CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C3
    =C; CC(C)(O)CCC[CH]=[C@@]=[C]1CC[C@H]2C(
    /CCC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C
    3=C; C[C@]12CCC/C(=C\C=C/3\C[C@H](C[C@@H
    ](C3=C)O)O)/[C@@H]1CCC2=C=CCCCC(C)(C)O    		 (1R,3S,Z)-5-(2-((3aS,7aS,E)-1-(6-hydroxy-6-methylhept-1-en-1-ylidene)-7a-methyloctahydro-4H-inden-4-ylidene)ethylidene)-4-methylenecyclohexane-1,3-diol;
    (1~{R},3~{S},5~{Z})-5-[(2~{E})-2-[(3~{a}~{S},7~{a}~{S})-7~{a}-methyl-1-(6-methyl-6-oxidanyl-hept-1-enylidene)-2,3,3~{a},5,6,7-hexahydroinden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    36664
    T0I
    ZINC000066166428    		 0 C12 H13 N3 O4 InChI=1S/C12H13N3O4/c13-8
    (12(18)19)3-7-4-9(11(17)5
    -10(7)16)15-2-1-14-6-15/h
    1-2,4-6,8,16-17H,3,13H2,(
    H,18,19)/t8-/m0/s1;
    DUYCPVVOPMGSFC-QMMMGPOBSA-N    		 N[CH](Cc1cc(n2ccnc2)c(O)cc1O)C(O)=O; c1c
    n(cn1)c2cc(c(cc2O)O)CC(C(=O)O)N; c1cn(cn
    1)c2cc(c(cc2O)O)C[C@@H](C(=O)O)N; N[C@@H
    ](Cc1cc(n2ccnc2)c(O)cc1O)C(O)=O    		 (2S)-2-amino-3-(2,4-dihydroxy-5-imidazol-1-yl-phenyl)propanoic acid
    36665
    T0J
    CHEMBL1569611
    ZINC000000249866    		 2 C13 H17 N3 O2 InChI=1S/C13H17N3O2/c14-1
    2(17)10-6-8-16(9-7-10)13(
    18)15-11-4-2-1-3-5-11/h1-
    5,10H,6-9H2,(H2,14,17)(H,
    15,18);
    OSBGPHZLIBZPGJ-UHFFFAOYSA-N    		 c1ccc(cc1)NC(=O)N2CCC(CC2)C(=O)N; NC(=O)
    C1CCN(CC1)C(=O)Nc2ccccc2; C(N1CCC(C(N)=O
    )CC1)(Nc2ccccc2)=O    		 N~1~-phenylpiperidine-1,4-dicarboxamide
    36666
    T0K    		 1 C33 H36 N4 O2 S InChI=1S/C33H36N4O2S/c38-
    32(16-15-28-13-7-18-34-23
    -28)37-30(21-26-9-3-1-4-1
    0-26)25-40-31(22-27-11-5-
    2-6-12-27)33(39)36-20-17-
    29-14-8-19-35-24-29/h1-14
    ,18-19,23-24,30-31H,15-17
    ,20-22,25H2,(H,36,39)(H,3
    7,38)/t30-,31-/m0/s1;
    POMNLMWVULGBRT-CONSDPRKSA-N    		 c1ccc(cc1)CC(CSC(Cc2ccccc2)C(=O)NCCc3ccc
    nc3)NC(=O)CCc4cccnc4; O=C(CCc1cccnc1)N[C
    @H](CS[C@@H](Cc2ccccc2)C(=O)NCCc3cccnc3)
    Cc4ccccc4; O=C(CCc1cccnc1)NC(Cc1ccccc1)C
    SC(Cc1ccccc1)C(=O)NCCc1cccnc1; c1ccc(cc1
    )C[C@@H](CS[C@@H](Cc2ccccc2)C(=O)NCCc3cc
    cnc3)NC(=O)CCc4cccnc4; O=C(CCc1cccnc1)N[
    CH](CS[CH](Cc2ccccc2)C(=O)NCCc3cccnc3)Cc
    4ccccc4    		 (2S)-3-phenyl-2-({(2S)-3-phenyl-2-[3-(pyridin-3-yl)propanamido]propyl}sulfanyl)-N-[2-(pyridin-3-yl)ethyl]propanamide
    36667
    T0L    		 1 C16 H9 Cl N2 O2 InChI=1S/C16H9ClN2O2/c17-
    14-2-1-9(5-11(14)8-18)13-
    6-10(16(20)21)7-15-12(13)
    3-4-19-15/h1-7,19H,(H,20,
    21);
    LOEVXPKFXLHBHC-UHFFFAOYSA-N    		 OC(=O)c1cc2[nH]ccc2c(c1)c3ccc(Cl)c(c3)C#
    N; c1cc(c(cc1c2cc(cc3c2cc[nH]3)C(=O)O)C#
    N)Cl    		 4-(4-chloranyl-3-cyano-phenyl)-1~{H}-indole-6-carboxylic acid
    36668
    T0M    		 0 C9 H10 Hg O2 S InChI=1S/C7H6O2S.C2H5.Hg/
    c8-7(9)5-3-1-2-4-6(5)10;1
    -2;/h1-4,10H,(H,8,9);1H2,
    2H3;/q;;+1/p-1;
    HXQVQGWHFRNKMS-UHFFFAOYSA-M    		 O=C(O)c1ccccc1S[Hg]CC; CC[Hg]Sc1ccccc1C(
    O)=O; CC[Hg]Sc1ccccc1C(=O)O    		 Thiomersal
    36669
    T0N    		 0 C15 H26 N5 O7 P InChI=1S/C15H26N5O7P/c1-9
    -7-20(15(23)16-13(9)22)12
    -6-10(21)11(27-12)8-26-28
    (24,25)17-14-18(2)4-5-19(
    14)3/h7,10-12,14,21H,4-6,
    8H2,1-3H3,(H,16,22,23)(H2
    ,17,24,25)/t10-,11+,12+/m
    0/s1;
    NZONXHNEUWVHKC-QJPTWQEYSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )COP(=O)(NC3N(CCN3C)C)O)O; CC1=CN(C(=O)N
    C1=O)C2CC(C(O2)COP(=O)(NC3N(CCN3C)C)O)O;
    CN1CCN(C)C1N[P](O)(=O)OC[CH]2O[CH](C[CH
    ]2O)N3C=C(C)C(=O)NC3=O; CN1CCN(C)C1N[P](
    O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C
    (=O)NC3=O    		 ~{N}-(1,3-dimethylimidazolidin-2-yl)-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]phosphonamidic acid;
    phosphoryl thymidine moiety, Rp-diastereomer
    36670
    T0O
    ZINC000004771902    		 3 C3 H3 Cl N2 InChI=1S/C3H3ClN2/c4-3-1-
    5-2-6-3/h1-2H,(H,5,6);
    BQRBAXFOPZRMCU-UHFFFAOYSA-N    		 c1c([nH]cn1)Cl; Clc1[nH]cnc1; Clc1cnc[NH
    ]1    		 5-chloro-1H-imidazole
    36671
    T0P    		 0 C18 H20 F N5 O8 P InChI=1S/C18H20FN5O8P/c19
    -12-14(26)11(7-31-33(28,2
    9)30)32-17(12)24-8-23(6-1
    0(25)9-4-2-1-3-5-9)13-15(
    24)21-18(20)22-16(13)27/h
    1-5,8,11-12,14,17,26H,6-7
    H2,(H2,28,29,30)(H3,20,21
    ,22,27)/t11-,12+,14-,17-/
    m1/s1;
    RRUAIQFWCYLDFU-DMVWFOPNSA-N    		 c1ccc(cc1)C(=O)CN2C=[N](C3=C2C(=O)NC(=N3
    )N)C4C(C(C(O4)COP(=O)(O)O)O)F; c1ccc(cc1
    )C(=O)CN2C=[N](C3=C2C(=O)NC(=N3)N)[C@H]4
    [C@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)F; N
    C1=Nc2c(n(CC(=O)c3ccccc3)c[n]2[C@@H]4O[C
    @H](CO[P](O)(O)=O)[C@@H](O)[C@@H]4F)C(=O
    )N1; NC1=Nc2c(n(CC(=O)c3ccccc3)c[n]2[CH]
    4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4F)C(=O)
    N1    		 [(2~{R},3~{R},4~{S},5~{R})-5-(2-azanyl-6-oxidanylidene-7-phenacyl-1~{H}-purin-9-yl)-4-fluoranyl-3-oxidanyl-oxolan-2-yl]methyl dihydrogen phosphate
    36672
    T0Q    		 0 C15 H26 N5 O7 P InChI=1S/C15H26N5O7P/c1-9
    -7-20(15(23)16-13(9)22)12
    -6-10(21)11(27-12)8-26-28
    (24,25)17-14-18(2)4-5-19(
    14)3/h7,10-12,14,21H,4-6,
    8H2,1-3H3,(H,16,22,23)(H2
    ,17,24,25)/t10-,11+,12+/m
    0/s1;
    NZONXHNEUWVHKC-QJPTWQEYSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )COP(=O)(NC3N(CCN3C)C)O)O; CC1=CN(C(=O)N
    C1=O)C2CC(C(O2)COP(=O)(NC3N(CCN3C)C)O)O;
    CN1CCN(C)C1N[P](O)(=O)OC[CH]2O[CH](C[CH
    ]2O)N3C=C(C)C(=O)NC3=O; CN1CCN(C)C1N[P](
    O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)N3C=C(C)C
    (=O)NC3=O    		 ~{N}-(1,3-dimethylimidazolidin-2-yl)-[[(2~{R},3~{S},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-3-oxidanyl-oxolan-2-yl]methoxy]phosphonamidic acid;
    phosphoryl thymidine moiety, Sp-diastereomer
    36673
    T0R
    CHEMBL1655
    DB00539
    ZINC000012404516    		 2 C26 H28 Cl N O InChI=1S/C26H28ClNO/c1-28
    (2)19-20-29-24-15-13-23(1
    4-16-24)26(22-11-7-4-8-12
    -22)25(17-18-27)21-9-5-3-
    6-10-21/h3-16H,17-20H2,1-
    2H3/b26-25-;
    XFCLJVABOIYOMF-QPLCGJKRSA-N    		 CN(C)CCOc1ccc(cc1)/C(=C(/CCCl)\c2ccccc2)
    /c3ccccc3; c3cc(C(=C(/CCCl)c1ccccc1)/c2c
    cccc2)ccc3OCCN(C)C; CN(C)CCOc1ccc(cc1)C(
    =C(CCCl)c2ccccc2)c3ccccc3; CN(C)CCOc1ccc
    (cc1)C(=C(/CCCl)c2ccccc2)/c3ccccc3    		 Toremifene
    36674
    T0S
    CHEMBL72962
    ZINC000001655993    		 2 C9 H12 N2 O3 S InChI=1S/C9H12N2O3S/c1-7(
    12)11-6-8-2-4-9(5-3-8)15(
    10,13)14/h2-5H,6H2,1H3,(H
    ,11,12)(H2,10,13,14);
    AHQONKCJXWTTOW-UHFFFAOYSA-N    		 CC(=O)NCc1ccc(cc1)S(=O)(=O)N; CC(=O)NCc1
    ccc(cc1)[S](N)(=O)=O; c1c(ccc(CNC(C)=O)c
    1)S(N)(=O)=O    		 N-[(4-sulfamoylphenyl)methyl]acetamide
    36675
    T0T
    ZINC000263620779    		 0 C19 H22 N O6 P InChI=1S/C19H22NO6P/c20-1
    6-4-2-1-3-14(16)8-5-13-6-
    9-15(10-7-13)18-11-17(21)
    19(26-18)12-25-27(22,23)2
    4/h1-10,17-19,21H,11-12,2
    0H2,(H2,22,23,24)/b8-5+/t
    17-,18+,19+/m0/s1;
    NAVOUHWZGHPJBG-YOKLGZCWSA-N    		 Nc1ccccc1C=Cc2ccc(cc2)[CH]3C[CH](O)[CH](
    CO[P](O)(O)=O)O3; O=P(O)(OCC3OC(c2ccc(\C
    =C\c1ccccc1N)cc2)CC3O)O; Nc1ccccc1/C=C/c
    2ccc(cc2)[C@H]3C[C@H](O)[C@@H](CO[P](O)(
    O)=O)O3; c1ccc(c(c1)/C=C/c2ccc(cc2)[C@H]
    3C[C@@H]([C@H](O3)COP(=O)(O)O)O)N; c1ccc
    (c(c1)C=Cc2ccc(cc2)C3CC(C(O3)COP(=O)(O)O
    )O)N    		 (1R)-1-{4-[(E)-2-(2-aminophenyl)ethenyl]phenyl}-1,4-anhydro-2-deoxy-5-O-phosphonato-D-erythro-pentitol
    36676
    T0U
    CHEMBL138061
    ZINC000000136152    		 2 C13 H12 O2 InChI=1S/C13H12O2/c14-12-
    5-1-10(2-6-12)9-11-3-7-13
    (15)8-4-11/h1-8,14-15H,9H
    2;
    PXKLMJQFEQBVLD-UHFFFAOYSA-N    		 Oc1ccc(Cc2ccc(O)cc2)cc1; c1cc(ccc1Cc2ccc
    (cc2)O)O    		 4,4'-methylenediphenol;
    Bisphenol F
    36677
    T0V
    ZINC000000268556    		 2 C12 H12 F N O InChI=1S/C12H12FNO/c13-11
    -4-1-3-10(7-11)8-14-9-12-
    5-2-6-15-12/h1-7,14H,8-9H
    2;
    AFHNQIFVWMDQAM-UHFFFAOYSA-N    		 c2(CNCc1cc(F)ccc1)occc2; Fc1cccc(CNCc2oc
    cc2)c1; c1cc(cc(c1)F)CNCc2ccco2    		 1-(3-fluorophenyl)-N-[(furan-2-yl)methyl]methanamine
    36678
    T0W    		 1 C15 H16 N4 O2 InChI=1S/C15H16N4O2/c1-2-
    18(9-12-7-8-21-11-12)15(2
    0)10-19-14-6-4-3-5-13(14)
    16-17-19/h3-8,11H,2,9-10H
    2,1H3;
    IKYIQYHISJXELQ-UHFFFAOYSA-N    		 CCN(Cc1ccoc1)C(=O)Cn2c3ccccc3nn2; CCN(Cc
    1cocc1)C(=O)Cn2nnc3ccccc23    		 2-(benzotriazol-1-yl)-~{N}-ethyl-~{N}-(furan-3-ylmethyl)ethanamide;
    2-(1H-1,2,3-benzotriazol-1-yl)-N-ethyl-N-[(furan-3-yl)methyl]acetamide
    36679
    T0X    		 1 C17 H11 Cl N2 O2 InChI=1S/C17H11ClN2O2/c1-
    9-13(17(21)22)7-14(12-4-5
    -20-16(9)12)10-2-3-15(18)
    11(6-10)8-19/h2-7,20H,1H3
    ,(H,21,22);
    WKRMVDGCONSBRA-UHFFFAOYSA-N    		 Cc1c(cc(c2c1[nH]cc2)c3ccc(c(c3)C#N)Cl)C(
    =O)O; Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl)
    c(c3)C#N    		 4-(4-chloranyl-3-cyano-phenyl)-7-methyl-1~{H}-indole-6-carboxylic acid
    36680
    T0Y
    ZINC000000200753    		 6 C10 H15 N O S InChI=1S/C10H15NOS/c12-10
    -1-4-11(5-2-10)7-9-3-6-13
    -8-9/h3,6,8,10,12H,1-2,4-
    5,7H2;
    JQJVNJKLFUBEBG-UHFFFAOYSA-N    		 OC1CCN(CC1)Cc2cscc2; C1CN(CCC1O)Cc2cscc2
    ; c1cscc1CN2CCC(CC2)O    		 1-[(thiophen-3-yl)methyl]piperidin-4-ol
    36681
    T10
    CHEMBL261723
    DB01871
    ZINC000012501255    		 1 C27 H28 N2 O5 InChI=1S/C27H28N2O5/c30-1
    8-25(31)23(16-20-10-4-1-5
    -11-20)28-26(32)24(17-21-
    12-6-2-7-13-21)29-27(33)3
    4-19-22-14-8-3-9-15-22/h1
    -15,23-24,30H,16-19H2,(H,
    28,32)(H,29,33)/t23-,24-/
    m0/s1;
    OACUXIVGLLCILS-ZEQRLZLVSA-N    		 c1ccc(cc1)C[C@@H](C(=O)CO)NC(=O)[C@H](Cc
    2ccccc2)NC(=O)OCc3ccccc3; O=C(CO)C(NC(=O
    )C(NC(=O)OCc1ccccc1)Cc2ccccc2)Cc3ccccc3;
    OCC(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccc
    cc2)NC(=O)OCc3ccccc3; c1ccc(cc1)CC(C(=O)
    CO)NC(=O)C(Cc2ccccc2)NC(=O)OCc3ccccc3; O
    CC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc
    cc2)NC(=O)OCc3ccccc3    		 [1-(1-BENZYL-3-HYDROXY-2-OXO-PROPYLCARBAMOYL)-2-PHENYL-ETHYL]-CARBAMIC ACID BENZYL ESTER
    36682
    T11
    ZINC000024981807    		 1 C11 H12 F3 N3 O2 InChI=1S/C11H12F3N3O2/c12
    -11(13,14)10(16-17-10)7-3
    -1-6(2-4-7)5-8(15)9(18)19
    /h1-4,8,16-17H,5,15H2,(H,
    18,19)/t8-/m0/s1;
    XCRAOXMHVJUSSJ-QMMMGPOBSA-N    		 c1cc(ccc1C[C@@H](C(=O)O)N)C2(NN2)C(F)(F)
    F; N[CH](Cc1ccc(cc1)C2(NN2)C(F)(F)F)C(O)
    =O; N[C@@H](Cc1ccc(cc1)C2(NN2)C(F)(F)F)C
    (O)=O; c1cc(ccc1CC(C(=O)O)N)C2(NN2)C(F)(
    F)F; O=C(O)C(N)Cc1ccc(cc1)C2(NN2)C(F)(F)
    F    		 4-[3-(TRIFLUOROMETHYL)DIAZIRIDIN-3-YL]-L-PHENYLALANINE
    36683
    T12
    CHEMBL1236126
    DB08590    		 4 C22 H24 N4 O6 InChI=1S/C22H24N4O6/c1-22
    (2,3)20(29)32-16-8-9-18-1
    7(13-16)23-21(25(18)10-5-
    11-27)24-19(28)14-6-4-7-1
    5(12-14)26(30)31/h4,6-9,1
    2-13,27H,5,10-11H2,1-3H3,
    (H,23,24,28);
    CEAYRKIZESVQSN-UHFFFAOYSA-N    		 CC(C)(C)C(=O)Oc1ccc2n(CCCO)c(NC(=O)c3ccc
    c(c3)[N+]([O-])=O)nc2c1; [O-][N+](=O)c1c
    ccc(c1)C(=O)Nc3nc2cc(OC(=O)C(C)(C)C)ccc2
    n3CCCO; CC(C)(C)C(=O)Oc1ccc2c(c1)nc(n2CC
    CO)NC(=O)c3cccc(c3)[N+](=O)[O-]    		 1-(3-HYDROXYPROPYL)-2-[(3-NITROBENZOYL)AMINO]-1H-BENZIMIDAZOL-5-YL PIVALATE
    36684
    T13
    CHEMBL79280
    DB16103    		 7 C13 H7 F6 N O3 S InChI=1S/C13H7F6NO3S/c1-2
    3-7-3-2-5(4-6(7)14)20-24(
    21,22)13-11(18)9(16)8(15)
    10(17)12(13)19/h2-4,20H,1
    H3;
    ROZCIVXTLACYNY-UHFFFAOYSA-N    		 COc1ccc(N[S](=O)(=O)c2c(F)c(F)c(F)c(F)c2
    F)cc1F; COc1ccc(cc1F)NS(=O)(=O)c2c(c(c(c
    (c2F)F)F)F)F; Fc1cc(ccc1OC)NS(=O)(=O)c2c
    (F)c(F)c(F)c(F)c2F    		 2,3,4,5,6-pentafluoro-N-(3-fluoro-4-methoxyphenyl)benzenesulfonamide
    36685
    T14
    CHEMBL1650511
    ZINC000066100415    		 20 C23 H19 F6 N3 O InChI=1S/C23H19F6N3O/c24-
    22(25,26)15-7-3-2-6-14(15
    )13-10-16(23(27,28)29)19-
    17(11-13)30-20(31-19)18-1
    2-21(33-32-18)8-4-1-5-9-2
    1/h2-3,6-7,10-11H,1,4-5,8
    -9,12H2,(H,30,31);
    VSMFCZZEKTVDHM-UHFFFAOYSA-N    		 FC(F)(F)c1cc(cc2nc([nH]c12)C3=NOC4(CCCCC
    4)C3)c5ccccc5C(F)(F)F; C(F)(F)(c1ccccc1c
    5cc(C(F)(F)F)c4nc(C=2CC3(ON=2)CCCCC3)nc4
    c5)F; c1ccc(c(c1)c2cc(c3c(c2)nc([nH]3)C4
    =NOC5(C4)CCCCC5)C(F)(F)F)C(F)(F)F    		 3-{7-(trifluoromethyl)-5-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl}-1-oxa-2-azaspiro[4.5]dec-2-ene
    36686
    T15
    ZINC000003814076    		 1 C26 H34 N6 O5 S InChI=1S/C26H34N6O5S/c1-1
    8-11-12-21(30-38(36,37)16
    -20-9-7-6-8-10-20)25(35)3
    2(18)15-23(33)27-13-22-19
    (2)28-17-31(22)14-24(34)2
    9-26(3,4)5/h6-12,17,30H,1
    3-16H2,1-5H3,(H,27,33)(H,
    29,34);
    JIBFIIUWYBXSQB-UHFFFAOYSA-N    		 Cc1c(n(cn1)CC(=O)NC(C)(C)C)CNC(=O)CN2C(=
    CC=C(C2=O)NS(=O)(=O)Cc3ccccc3)C; CC1=CC=
    C(N[S](=O)(=O)Cc2ccccc2)C(=O)N1CC(=O)NCc
    3n(CC(=O)NC(C)(C)C)cnc3C; O=C(NC(C)(C)C)
    Cn1c(c(nc1)C)CNC(=O)CN3C(=CC=C(NS(=O)(=O
    )Cc2ccccc2)C3=O)C    		 2-{3-[(benzylsulfonyl)amino]-6-methyl-2-oxopyridin-1(2H)-yl}-N-({1-[2-(tert-butylamino)-2-oxoethyl]-4-methyl-1H-imidazol-5-yl}methyl)acetamide
    36687
    T16
    ZINC000263621081    		 1 C23 H32 B Br2 N3 O6 InChI=1S/C23H32BBr2N3O6/c
    25-20(26)12-11-19(24(34)3
    5)28-22(32)18-9-6-13-29(1
    8)23(33)17(15-16-7-2-1-3-
    8-16)27-21(31)10-4-5-14-3
    0/h1-3,7-8,14,17-20,34-35
    H,4-6,9-13,15H2,(H,27,31)
    (H,28,32)/t17-,18-,19-/m0
    /s1;
    UBBUVYGQLRDKJX-FHWLQOOXSA-N    		 B([C@H](CCC(Br)Br)NC(=O)[C@@H]1CCCN1C(=O
    )[C@H](Cc2ccccc2)NC(=O)CCCC=O)(O)O; OB(O
    )[CH](CCC(Br)Br)NC(=O)[CH]1CCCN1C(=O)[CH
    ](Cc2ccccc2)NC(=O)CCCC=O; O=C(NC(B(O)O)C
    CC(Br)Br)C2N(C(=O)C(NC(=O)CCCC=O)Cc1cccc
    c1)CCC2; B(C(CCC(Br)Br)NC(=O)C1CCCN1C(=O
    )C(Cc2ccccc2)NC(=O)CCCC=O)(O)O; OB(O)[C@
    H](CCC(Br)Br)NC(=O)[C@@H]1CCCN1C(=O)[C@H
    ](Cc2ccccc2)NC(=O)CCCC=O    		 BOROLOG2
    36688
    T17
    ZINC000263620584    		 0 C42 H68 N6 O13 InChI=1S/C42H68N6O13/c1-1
    2-30-42(8)36(48(40(56)61-
    42)18-14-17-47-22-28(44-4
    5-47)15-13-16-31(49)43-21
    -32(50)51)25(4)33(52)23(2
    )20-41(7,57-11)37(26(5)34
    (53)27(6)38(55)59-30)60-3
    9-35(54)29(46(9)10)19-24(
    3)58-39/h22-27,29-30,35-3
    7,39,54H,12-21H2,1-11H3,(
    H,43,49)(H,50,51)/t23-,24
    -,25+,26+,27-,29+,30-,35-
    ,36-,37-,39+,41-,42-/m1/s
    1;
    IZFIBXJYIMLBTB-UMEUCHJCSA-N    		 CCC1C2(C(C(C(=O)C(CC(C(C(C(=O)C(C(=O)O1)
    C)C)OC3C(C(CC(O3)C)N(C)C)O)(C)OC)C)C)N(C
    (=O)O2)CCCn4cc(nn4)CCCC(=O)NCC(=O)O)C; C
    C[CH]1OC(=O)[CH](C)C(=O)[CH](C)[CH](O[CH
    ]2O[CH](C)C[CH]([CH]2O)N(C)C)[C](C)(C[CH
    ](C)C(=O)[CH](C)[CH]3N(CCCn4cc(CCCC(=O)N
    CC(O)=O)nn4)C(=O)O[C]13C)OC; CC[C@H]1OC(
    =O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O
    [C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@](C)(C
    [C@@H](C)C(=O)[C@H](C)[C@H]3N(CCCn4cc(CC
    CC(=O)NCC(O)=O)nn4)C(=O)O[C@]13C)OC; O=C
    (O)CNC(=O)CCCc1nnn(c1)CCCN3C(=O)OC4(C(OC
    (=O)C(C(=O)C(C(OC2OC(C)CC(N(C)C)C2O)C(OC
    )(C)CC(C(=O)C(C)C34)C)C)C)CC)C; CC[C@@H]
    1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@](
    [C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@
    H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O
    C)C)C)N(C(=O)O2)CCCn4cc(nn4)CCCC(=O)NCC(
    =O)O)C    		 {[4-(1-{3-[(3aS,4R,7R,9R,10R,11R,13R,15R,15aR)-10-{[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-4-ethyl-11-methoxy-3a,7,9,11,13,15-hexamethyl-2,6,8,14-tetraoxododecahydro-2H-oxacyclotetradecino[4,3-d][1,3]oxazol-1(4H)-yl]propyl}-1H-1,2,3-triazol-4-yl)butanoyl]amino}acetic acid
    36689
    T18
    CHEMBL497075
    ZINC000101655836    		 2 C25 H19 F2 N3 O6 S2 InChI=1S/C25H19F2N3O6S2/c
    1-37(33,34)29-17-7-8-19-2
    2(11-17)38(35,36)13-20(28
    -19)23-24(31)18-10-16(27)
    6-9-21(18)30(25(23)32)12-
    14-2-4-15(26)5-3-14/h2-11
    ,13,28-29,31H,12H2,1H3;
    SNCZSOMZWKLZNB-UHFFFAOYSA-N    		 Fc1ccc(cc1)CN4c5ccc(F)cc5C(O)=C(C=3Nc2c(
    cc(cc2)NS(=O)(=O)C)S(=O)(=O)C=3)C4=O; CS
    (=O)(=O)Nc1ccc2c(c1)S(=O)(=O)C=C(N2)C3=C
    (c4cc(ccc4N(C3=O)Cc5ccc(cc5)F)F)O; C[S](
    =O)(=O)Nc1ccc2NC(=C[S](=O)(=O)c2c1)C3=C(
    O)c4cc(F)ccc4N(Cc5ccc(F)cc5)C3=O    		 N-{3-[6-fluoro-1-(4-fluorobenzyl)-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxido-4H-1,4-benzothiazin-7-yl}methanesulfonamide
    36690
    T19
    ZINC000195751136    		 1 C32 H34 B N3 O6 InChI=1S/C32H34BN3O6/c1-2
    2(2)29(33(40)41)35-30(37)
    26-19-12-20-36(26)31(38)2
    8(34-32(39)42-21-23-13-6-
    3-7-14-23)27(24-15-8-4-9-
    16-24)25-17-10-5-11-18-25
    /h3-20,22,27-29,40-41H,21
    H2,1-2H3,(H,34,39)(H,35,3
    7)/t28-,29+/m1/s1;
    HDJOUHBCHJHXKC-WDYNHAJCSA-N    		 O=C(c4cccn4C(=O)C(NC(=O)OCc1ccccc1)C(c2c
    cccc2)c3ccccc3)NC(B(O)O)C(C)C; CC(C)[C@H
    ](NC(=O)c1cccn1C(=O)[C@H](NC(=O)OCc2cccc
    c2)C(c3ccccc3)c4ccccc4)B(O)O; B(C(C(C)C)
    NC(=O)c1cccn1C(=O)C(C(c2ccccc2)c3ccccc3)
    NC(=O)OCc4ccccc4)(O)O; CC(C)[CH](NC(=O)c
    1cccn1C(=O)[CH](NC(=O)OCc2ccccc2)C(c3ccc
    cc3)c4ccccc4)B(O)O; B([C@H](C(C)C)NC(=O)
    c1cccn1C(=O)[C@@H](C(c2ccccc2)c3ccccc3)N
    C(=O)OCc4ccccc4)(O)O    		 PHENYLMETHYLENECARBOXY-(METHYLENEAMINO-FORMYL-DIPHENYLMETHYL)METHY-PRO-BOROVAL
    36691
    T1A    		 0 C8 H20 As InChI=1S/C8H20As/c1-5-9(6
    -2,7-3)8-4/h5-8H2,1-4H3/q
    +1;
    BFWXBFLSSRYKCS-UHFFFAOYSA-N    		 CC[As+](CC)(CC)CC TETRAETHYLARSONIUM ION
    36692
    T1B    		 2 C12 H13 N5 InChI=1S/C12H13N5/c1-3-8-
    4-5-9-10(6-8)15-12(14-9)1
    1-7-13-16-17(11)2/h4-7H,3
    H2,1-2H3,(H,14,15);
    ODOFHRIEFOAOCH-UHFFFAOYSA-N    		 CCc1ccc2[nH]c(nc2c1)c3cnnn3C; CCc1ccc2c(
    c1)nc([nH]2)c3cnnn3C    		 5-ethyl-2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazole
    36693
    T1C    		 17 C29 H41 N5 O8 InChI=1S/C29H39N5O8/c1-28
    (2,3)31-11-17(35)32-15-10
    -16(33(4)5)13-8-12-9-14-2
    1(34(6)7)24(38)20(27(30)4
    1)26(40)29(14,42)25(39)18
    (12)23(37)19(13)22(15)36/
    h10,12,14,21,31,36,38-39,
    42H,8-9,11H2,1-7H3,(H2,30
    ,41)(H,32,35)/p+2/t12-,14
    -,21-,29-/m0/s1;
    FPZLLRFZJZRHSY-HJYUBDRYSA-P    		 CC(C)(C)NCC(=O)Nc1cc(c2c(c1O)C(=O)C3=C([
    C@]4([C@@H](C[C@@H]3C2)[C@@H](C(=C(C4=O)
    C(=O)N)O)[NH+](C)C)O)O)[NH+](C)C; C[NH+]
    (C)[CH]1[CH]2C[CH]3Cc4c(cc(NC(=O)CNC(C)(
    C)C)c(O)c4C(=O)C3=C(O)[C]2(O)C(=O)C(=C1O
    )C(N)=O)[NH+](C)C; CC(C)(C)NCC(=O)Nc1cc(
    c2c(c1O)C(=O)C3=C(C4(C(CC3C2)C(C(=C(C4=O
    )C(=O)N)O)[NH+](C)C)O)O)[NH+](C)C; C[NH+
    ](C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(NC(=O)C
    NC(C)(C)C)c(O)c4C(=O)C3=C(O)[C@]2(O)C(=O
    )C(=C1O)C(N)=O)[NH+](C)C; O=C2C1=C(O)C4(
    O)C(=O)C(=C(O)C(C4CC1Cc3c2c(O)c(NC(=O)CN
    C(C)(C)C)cc3[NH+](C)C)[NH+](C)C)C(=O)N    		 TIGECYCLINE
    36694
    T1D
    CHEMBL193233
    DB08591
    ZINC000006406655    		 1 C15 H14 N2 O4 S InChI=1S/C15H14N2O4S/c1-2
    1-14-8-7-12(11-5-3-2-4-6-
    11)9-13(14)17-10-15(18)16
    -22(17,19)20/h2-9H,10H2,1
    H3,(H,16,18);
    IGXKSKWHHHYBFM-UHFFFAOYSA-N    		 O=S3(=O)NC(=O)CN3c2c(OC)ccc(c1ccccc1)c2;
    COc1ccc(cc1N2CC(=O)N[S]2(=O)=O)c3ccccc3
    ; COc1ccc(cc1N2CC(=O)NS2(=O)=O)c3ccccc3    		 5-(4-METHOXYBIPHENYL-3-YL)-1,2,5-THIADIAZOLIDIN-3-ONE 1,1-DIOXIDE
    36695
    T1E
    CHEMBL5183551
    ZINC000096484086    		 0 C16 H26 N4 O2 InChI=1S/C16H26N4O2/c1-17
    -16(18-2)19-12-5-7-20(8-6
    -12)13-9-14(21-3)11-15(10
    -13)22-4/h9-12H,5-8H2,1-4
    H3,(H2,17,18,19);
    NEBYSUCGTBALOK-UHFFFAOYSA-N    		 CNC(=NC)NC1CCN(CC1)c2cc(cc(c2)OC)OC; CNC
    (NC1CCN(CC1)c2cc(OC)cc(OC)c2)=NC; CN/C(=
    N/C)/NC1CCN(CC1)c2cc(cc(c2)OC)OC    		 1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-2,3-dimethyl-guanidine
    36696
    T1F    		 2 C40 H45 N7 O4 InChI=1S/C40H45N7O4/c1-25
    -14-16-27(17-15-25)35(31-
    23-47(29-10-5-6-11-29)43-
    34(31)30-12-7-4-9-26(30)2
    )45-22-8-13-32(37(45)49)4
    6-24-33(44(3)39(46)51)36(
    48)42-40-20-18-28(19-21-4
    0)41-38(40)50/h4,7-9,12-1
    7,22-23,28-29,33,35H,5-6,
    10-11,18-21,24H2,1-3H3,(H
    ,41,50)(H,42,48)/t28-,33-
    ,35+,40-/m1/s1;
    GUMPNBZZBQKOPS-KFTXPEDNSA-N    		 CN1[CH](CN(C1=O)C2=CC=CN([CH](c3ccc(C)cc
    3)c4cn(nc4c5ccccc5C)C6CCCC6)C2=O)C(=O)NC
    78CCC(CC7)NC8=O; Cc1ccc(cc1)[C@@H](c2cn(
    nc2c3ccccc3C)C4CCCC4)N5C=CC=C(C5=O)N6C[C
    @@H](N(C6=O)C)C(=O)NC78CCC(CC7)NC8=O; Cc
    1ccc(cc1)C(c2cn(nc2c3ccccc3C)C4CCCC4)N5C
    =CC=C(C5=O)N6CC(N(C6=O)C)C(=O)NC78CCC(CC
    7)NC8=O; CN1[C@H](CN(C1=O)C2=CC=CN([C@@H
    ](c3ccc(C)cc3)c4cn(nc4c5ccccc5C)C6CCCC6)
    C2=O)C(=O)NC78CCC(CC7)NC8=O    		 (4R)-1-[1-[(S)-[1-cyclopentyl-3-(2-methylphenyl)pyrazol-4-yl]-(4-methylphenyl)methyl]-2-oxidanylidene-pyridin-3-yl]-3-methyl-2-oxidanylidene-N-(3-oxidanylidene-2-azabicyclo[2.2.2]octan-4-yl)imidazolidine-4-carboxamide
    36697
    T1G    		 2 C26 H40 N7 O18 P3 S InChI=1S/C26H44N7O18P3S/c
    1-13(14(2)34)25(39)55-8-7
    -28-16(35)5-6-29-23(38)20
    (37)26(3,4)10-48-54(45,46
    )51-53(43,44)47-9-15-19(5
    0-52(40,41)42)18(36)24(49
    -15)33-12-32-17-21(27)30-
    11-31-22(17)33/h11-15,18-
    20,24,34,36-37H,5-10H2,1-
    4H3,(H,28,35)(H,29,38)(H,
    43,44)(H,45,46)(H2,27,30,
    31)(H2,40,41,42)/p-4/t13-
    ,14-,15+,18+,19+,20-,24+/
    m0/s1;
    PEKYNTFSOBAABV-LQUDNSJZSA-J    		 C[C@@H]([C@H](C)O)C(=O)SCCNC(=O)CCNC(=O)
    [C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])O
    C[C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2nc
    nc3N)O)OP(=O)([O-])[O-])O; CC(C(C)O)C(=O
    )SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)([O-])
    OP(=O)([O-])OCC1C(C(C(O1)n2cnc3c2ncnc3N)
    O)OP(=O)([O-])[O-])O; C[CH](O)[CH](C)C(=
    O)SCCNC(=O)CCNC(=O)[CH](O)C(C)(C)CO[P]([
    O-])(=O)O[P]([O-])(=O)OC[CH]1O[CH]([CH](
    O)[CH]1O[P]([O-])([O-])=O)n2cnc3c(N)ncnc
    23; C[C@H](O)[C@H](C)C(=O)SCCNC(=O)CCNC(
    =O)[C@H](O)C(C)(C)CO[P]([O-])(=O)O[P]([O
    -])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O[P
    ]([O-])([O-])=O)n2cnc3c(N)ncnc23    		 (2S,3S)-3-HYDROXY-2-METHYLBUTANOYL-COA
    36698
    T1H    		 1 C21 H30 N10 O InChI=1S/C21H30N10O/c1-22
    -21(23-2)26-15-6-8-31(9-7
    -15)13-19(32)24-11-14-4-5
    -16-17(10-14)28-20(27-16)
    18-12-25-29-30(18)3/h4-5,
    10,12,15H,6-9,11,13H2,1-3
    H3,(H,24,32)(H,27,28)(H2,
    22,23,26);
    XYBFHCJJYZWQNI-UHFFFAOYSA-N    		 CN/C(=N\C)/NC1CCN(CC1)CC(=O)NCc2ccc3c(c2
    )nc([nH]3)c4cnnn4C; CNC(=NC)NC1CCN(CC1)C
    C(=O)NCc2ccc3c(c2)nc([nH]3)c4cnnn4C; CNC
    (NC1CCN(CC1)CC(=O)NCc2ccc3[nH]c(nc3c2)c4
    cnnn4C)=NC    		 2-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]piperidin-1-yl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]ethanamide
    36699
    T1I
    CHEMBL3815102
    ZINC000000400271    		 1 C12 H10 O2 InChI=1S/C12H10O2/c13-11-
    5-1-3-9(7-11)10-4-2-6-12(
    14)8-10/h1-8,13-14H;
    VZQSBJKDSWXLKX-UHFFFAOYSA-N    		 c1cc(cc(c1)O)c2cccc(c2)O; Oc1cccc(c1)c2c
    ccc(O)c2; Oc1cc(ccc1)c1cc(O)ccc1    		 (1P)-[1,1'-biphenyl]-3,3'-diol;
    3,3'-Biphenol
    36700
    T1J
    ZINC000000285476    		 5 C14 H13 N3 O InChI=1S/C14H13N3O/c18-13
    -8-4-1-5-10(13)9-15-14-16
    -11-6-2-3-7-12(11)17-14/h
    1-8,18H,9H2,(H2,15,16,17);
    OCDMDLRMBVJKCG-UHFFFAOYSA-N    		 c3(NCc1c(O)cccc1)nc2ccccc2n3; c1ccc(c(c1
    )CNc2[nH]c3ccccc3n2)O; Oc1ccccc1CNc2[nH]
    c3ccccc3n2    		 2-{[(1H-benzimidazol-2-yl)amino]methyl}phenol
    36701
    T1K
    CHEMBL4763766    		 2 C15 H16 N4 O InChI=1S/C15H16N4O/c1-3-1
    8(2)14-10-12(11-6-4-5-7-1
    3(11)20)17-15-16-8-9-19(1
    4)15/h4-10,20H,3H2,1-2H3;
    SYAAVLGXDXOBNI-UHFFFAOYSA-N    		 CCN(C)c1cc(nc2nccn12)c3ccccc3O; CCN(C)c1
    cc(nc2n1ccn2)c3ccccc3O    		 2-[5-[ethyl(methyl)amino]imidazo[1,2-a]pyrimidin-7-yl]phenol
    36702
    T1L    		 1 C24 H20 Cl N3 O4 S InChI=1S/C24H20ClN3O4S/c1
    -14-18(24(29)28-33(30,31)
    16-6-7-16)13-19(17-9-11-2
    7-23(14)17)15-5-8-20(25)2
    1(12-15)32-22-4-2-3-10-26
    -22/h2-5,8-13,16,27H,6-7H
    2,1H3,(H,28,29);
    AORICYPGAMGKBS-UHFFFAOYSA-N    		 Cc1c2[nH]ccc2c(cc1C(=O)N[S](=O)(=O)C3CC3
    )c4ccc(Cl)c(Oc5ccccn5)c4; Cc1c(cc(c2c1[n
    H]cc2)c3ccc(c(c3)Oc4ccccn4)Cl)C(=O)NS(=O
    )(=O)C5CC5    		 4-(4-chloranyl-3-pyridin-2-yloxy-phenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide
    36703
    T1M
    ZINC000107242045    		 1 C13 H19 N O InChI=1S/C13H19NO/c1-11-1
    3(15)8-5-9-14(11)10-12-6-
    3-2-4-7-12/h2-4,6-7,11,13
    ,15H,5,8-10H2,1H3/t11-,13
    +/m1/s1;
    ZFJGRVQFTNBLRP-YPMHNXCESA-N    		 C[C@@H]1[C@@H](O)CCCN1Cc2ccccc2; c2(CN1C
    (C)C(CCC1)O)ccccc2; C[CH]1[CH](O)CCCN1Cc
    2ccccc2; C[C@@H]1[C@H](CCCN1Cc2ccccc2)O;
    CC1C(CCCN1Cc2ccccc2)O    		 (2R,3R)-1-benzyl-2-methylpiperidin-3-ol
    36704
    T1N
    CHEMBL1236131
    ZINC000058638420    		 4 C14 H14 O2 S InChI=1S/C14H14O2S/c1-9(1
    4(15)16)10-3-4-12-8-13(17
    -2)6-5-11(12)7-10/h3-9H,1
    -2H3,(H,15,16)/t9-/m0/s1;
    DZFJDDMBLJXLJL-VIFPVBQESA-N    		 CSc1ccc2cc(ccc2c1)[C@H](C)C(O)=O; CC(c1c
    cc2cc(ccc2c1)SC)C(=O)O; CSc1ccc2cc(ccc2c
    1)[CH](C)C(O)=O; O=C(O)C(c1ccc2c(c1)ccc(
    SC)c2)C; C[C@@H](c1ccc2cc(ccc2c1)SC)C(=O
    )O    		 (2S)-2-[6-(methylsulfanyl)naphthalen-2-yl]propanoic acid
    36705
    T1O    		 6 C13 H21 N3 O3 S InChI=1S/C13H21N3O3S/c1-8
    (17)6-14-11(18)5-3-2-4-10
    -12-9(7-20-10)15-13(19)16
    -12/h9-10,12H,2-7H2,1H3,(
    H,14,18)(H2,15,16,19)/t9-
    ,10+,12-/m0/s1;
    NVGARBFYWDPYAF-UMNHJUIQSA-N    		 CC(=O)CNC(=O)CCCC[CH]1SC[CH]2NC(=O)N[CH]
    12; CC(=O)CNC(=O)CCCC[C@H]1SC[C@@H]2NC(=
    O)N[C@H]12; CC(=O)CNC(=O)CCCCC1C2C(CS1)N
    C(=O)N2; CC(=O)CNC(=O)CCCC[C@@H]1[C@@H]2
    [C@H](CS1)NC(=O)N2; O=C2NC1C(SCC1N2)CCCC
    C(=O)NCC(=O)C    		 5-[(3aS,4R,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]-N-(2-oxopropyl)pentanamide
    36706
    T1P
    DB03022
    ZINC000032304137    		 2 C13 H21 N4 O11 P InChI=1S/C13H21N4O11P/c18
    -5-7(20)9(21)6(19)4-17-10
    -8(11(22)15-12(23)14-10)1
    6(13(17)24)2-1-3-28-29(25
    ,26)27/h6-7,9,18-21H,1-5H
    2,(H2,25,26,27)(H2,14,15,
    22,23)/t6-,7-,9+/m1/s1;
    KPHFGOGGKPGLTM-BHNWBGBOSA-N    		 C(CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@H]([C@@
    H]([C@@H](CO)O)O)O)COP(=O)(O)O; OC[CH](O
    )[CH](O)[CH](O)CN1C(=O)N(CCCO[P](O)(O)=O
    )C2=C1NC(=O)NC2=O; OC[C@@H](O)[C@@H](O)[
    C@H](O)CN1C(=O)N(CCCO[P](O)(O)=O)C2=C1NC
    (=O)NC2=O; C(CN1C2=C(NC(=O)NC2=O)N(C1=O)
    CC(C(C(CO)O)O)O)COP(=O)(O)O; O=C1C2=C(NC
    (=O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C
    (O)CO    		 3-{2,6,8-TRIOXO-9-[(2R,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE
    36707
    T1Q
    CHEMBL2023498
    ZINC000084616404    		 2 C20 H23 F2 N5 O4 S InChI=1S/C20H23F2N5O4S/c1
    -3-9-32(30,31)26-15-6-5-1
    4(21)16(17(15)22)13-10-12
    -11-24-20(23-7-4-8-28)25-
    18(12)27(2)19(13)29/h5-6,
    10-11,26,28H,3-4,7-9H2,1-
    2H3,(H,23,24,25);
    HCWAUGCXCGOSNN-UHFFFAOYSA-N    		 CCC[S](=O)(=O)Nc1ccc(F)c(c1F)C2=Cc3cnc(N
    CCCO)nc3N(C)C2=O; CCCS(=O)(=O)Nc1ccc(c(c
    1F)C2=Cc3cnc(nc3N(C2=O)C)NCCCO)F; O=S(=O
    )(Nc3ccc(F)c(C2=Cc1c(nc(nc1)NCCCO)N(C2=O
    )C)c3F)CCC    		 N-(2,4-difluoro-3-{2-[(3-hydroxypropyl)amino]-8-methyl-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidin-6-yl}phenyl)propane-1-sulfonamide
    36708
    T1R    		 2 C30 H40 N2 O8 S InChI=1S/C30H40N2O8S/c1-1
    9(2)16-32(41(35,36)23-11-
    9-22(37-3)10-12-23)17-26(
    33)25(13-20-7-5-4-6-8-20)
    31-30(34)40-27-14-21-18-3
    8-29-24(21)15-28(27)39-29
    /h4-12,19,21,24-29,33H,13
    -18H2,1-3H3,(H,31,34)/t21
    -,24-,25+,26-,27-,28+,29-
    /m1/s1;
    NEABZPBSTVJYAP-HBDWHRTCSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccccc1)NC(=O)O[C
    @@H]2C[C@@H]3CO[C@H]4[C@@H]3C[C@@H]2O4)O
    )S(=O)(=O)c5ccc(cc5)OC; c1c(ccc(c1)OC)S(
    =O)(N(CC(C)C)CC(O)C(NC(OC3C4CC2C(OCC2C3)
    O4)=O)Cc5ccccc5)=O; CC(C)CN(CC(C(Cc1cccc
    c1)NC(=O)OC2CC3COC4C3CC2O4)O)S(=O)(=O)c5
    ccc(cc5)OC; COc1ccc(cc1)[S](=O)(=O)N(CC(
    C)C)C[CH](O)[CH](Cc2ccccc2)NC(=O)O[CH]3C
    [CH]4CO[CH]5O[CH]3C[CH]45; COc1ccc(cc1)[
    S](=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2cc
    ccc2)NC(=O)O[C@@H]3C[C@@H]4CO[C@@H]5O[C@
    H]3C[C@H]45    		 (1R,3aS,5R,6S,7aR)-octahydro-1,6-epoxy-2-benzofuran-5-yl [(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-phenylbutan-2-yl]carbamate
    36709
    T1S
    ZINC000019633220    		 2 C11 H14 Cl N O InChI=1S/C11H14ClNO/c12-1
    1-3-1-2-10(8-11)9-13-4-6-
    14-7-5-13/h1-3,8H,4-7,9H2;
    NWMZWMSJQLEJTG-UHFFFAOYSA-N    		 Clc1cccc(CN2CCOCC2)c1; C1CN(CCO1)Cc2cccc
    (Cl)c2; c1cc(cc(c1)Cl)CN2CCOCC2    		 4-[(3-chlorophenyl)methyl]morpholine
    36710
    T1T    		 2 C17 H12 F3 N5 O S InChI=1S/C17H12F3N5OS/c18
    -17(19,20)16-10(6-22-25-1
    6)15-11-7-27(26)4-3-8(11)
    14-9-5-21-24-12(9)1-2-13(
    14)23-15/h1-2,5-6H,3-4,7H
    2,(H,21,24)(H,22,25)/t27-
    /m1/s1;
    UGLMDRPTTBWXIB-HHHXNRCGSA-N    		 FC(F)(F)c1[nH]ncc1c2nc3ccc4[nH]ncc4c3c5C
    C[S@@](=O)Cc25; FC(F)(F)c1[nH]ncc1c2nc3c
    cc4[nH]ncc4c3c5CC[S](=O)Cc25; c1cc2c(c3c
    1[nH]nc3)c4c(c(n2)c5cn[nH]c5C(F)(F)F)CS(
    =O)CC4    		 7-(3-(trifluoromethyl)-1H-pyrazol-4yl)-3,8,10,11-tetrahydropyrazolo[4,3-f]thiopyrano[3,4-c]quinoline 9-oxide
    36711
    T1U
    ZINC000000305703    		 3 C9 H10 N2 O InChI=1S/C9H10N2O/c1-11-8
    -5-3-2-4-7(8)10-9(11)6-12
    /h2-5,12H,6H2,1H3;
    SQRSIOZFPSFABI-UHFFFAOYSA-N    		 Cn1c(CO)nc2ccccc12; OCc1nc2ccccc2n1C; Cn
    1c2ccccc2nc1CO    		 (1-methyl-1H-benzimidazol-2-yl)methanol
    36712
    T1V
    ZINC000007308571    		 1 C10 H14 N2 O3 S2 InChI=1S/C10H14N2O3S2/c1-
    9(13)11-4-6-12(7-5-11)17(
    14,15)10-3-2-8-16-10/h2-3
    ,8H,4-7H2,1H3;
    YYXLVWKAHWXWTR-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)S(=O)(=O)c2cccs2; N1(CCN
    (CC1)C(C)=O)S(c2cccs2)(=O)=O; CC(=O)N1CC
    N(CC1)[S](=O)(=O)c2sccc2    		 1-{4-[(thiophen-2-yl)sulfonyl]piperazin-1-yl}ethan-1-one
    36713
    T1W
    ZINC000000030267    		 1 C11 H20 N2 O2 InChI=1S/C11H20N2O2/c1-10
    -4-2-3-5-13(10)11(14)12-6
    -8-15-9-7-12/h10H,2-9H2,1
    H3/t10-/m0/s1;
    FLEIZTSEYWQEHP-JTQLQIEISA-N    		 C[C@H]1CCCCN1C(=O)N2CCOCC2; CC1CCCCN1C(=
    O)N2CCOCC2; C[CH]1CCCCN1C(=O)N2CCOCC2    		 [(2~{S})-2-methylpiperidin-1-yl]-morpholin-4-yl-methanone
    36714
    T1X    		 2 C30 H33 F2 N5 O5 S InChI=1S/C30H33F2N5O5S/c1
    -14(2)11-20(36-29(41)21-1
    3-16-22(42-3)8-7-18(32)24
    (16)34-21)28(40)35-19(12-
    15-9-10-33-27(15)39)26(38
    )30-37-25-17(31)5-4-6-23(
    25)43-30/h4-8,13-15,19-20
    ,26,34,38H,9-12H2,1-3H3,(
    H,33,39)(H,35,40)(H,36,41
    )/t15-,19-,20-,26-/m0/s1;
    UCQMGGDLMJSQEJ-LHXIGDLBSA-N    		 COc1ccc(F)c2[NH]c(cc12)C(=O)NC(CC(C)C)C(
    =O)NC(CC1CCNC1=O)C(O)c1nc2c(F)cccc2s1; C
    C(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O
    )[C@@H](c2nc3c(cccc3s2)F)O)NC(=O)c4cc5c(
    ccc(c5[nH]4)F)OC; COc1ccc(F)c2[nH]c(cc12
    )C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H
    ]3CCNC3=O)[C@H](O)c4sc5cccc(F)c5n4; CC(C
    )CC(C(=O)NC(CC1CCNC1=O)C(c2nc3c(cccc3s2)
    F)O)NC(=O)c4cc5c(ccc(c5[nH]4)F)OC; COc1c
    cc(F)c2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(=O
    )N[CH](C[CH]3CCNC3=O)[CH](O)c4sc5cccc(F)
    c5n4    		 7-fluoro-N-[(2S)-1-({(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
    36715
    T1Y
    ZINC000012899778    		 1 C12 H15 F N2 O3 S InChI=1S/C12H15FN2O3S/c1-
    10(16)14-5-7-15(8-6-14)19
    (17,18)12-4-2-3-11(13)9-1
    2/h2-4,9H,5-8H2,1H3;
    XHJTYTNVOUGFFA-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)S(=O)(=O)c2cccc(c2)F; CC
    (=O)N1CCN(CC1)[S](=O)(=O)c2cccc(F)c2; N2
    (CCN(S(c1cccc(c1)F)(=O)=O)CC2)C(=O)C    		 1-{4-[(3-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
    36716
    T1Z
    CHEMBL1823290
    ZINC000001387965    		 1 C9 H7 Cl2 N3 O InChI=1S/C9H7Cl2N3O/c10-8
    -2-1-7(3-9(8)11)14-4-6(5-
    15)12-13-14/h1-4,15H,5H2;
    DMIRTDWEKUNBDX-UHFFFAOYSA-N    		 OCc1cn(nn1)c2ccc(Cl)c(Cl)c2; c1cc(c(cc1n
    2cc(nn2)CO)Cl)Cl    		 [1-(3,4-dichlorophenyl)-1,2,3-triazol-4-yl]methanol
    36717
    T20
    CHEMBL3735719
    ZINC000038400974    		 2 C26 H25 N5 O3 InChI=1S/C26H25N5O3/c32-2
    5(20-8-7-11-22(17-20)31(3
    3)34)28-26-27-23-16-19(18
    -29-14-5-2-6-15-29)12-13-
    24(23)30(26)21-9-3-1-4-10
    -21/h1,3-4,7-13,16-17H,2,
    5-6,14-15,18H2,(H,27,28,3
    2);
    IEOZVBDPTHRYGK-UHFFFAOYSA-N    		 c1ccc(cc1)n2c3ccc(cc3nc2NC(=O)c4cccc(c4)
    N(=O)=O)CN5CCCCC5; O=C(Nc1nc2cc(CN3CCCCC
    3)ccc2n1c4ccccc4)c5cccc(c5)[N](=O)=O; O=
    N(=O)c1cccc(c1)C(=O)Nc3nc4cc(ccc4n3c2ccc
    cc2)CN5CCCCC5    		 3-nitro-N-[1-phenyl-5-(piperidin-1-ylmethyl)-1H-benzimidazol-2-yl]benzamide
    36718
    T21
    ZINC000002531965    		 4 C14 H8 F3 N O2 InChI=1S/C14H8F3NO2/c15-1
    4(16,17)9-3-1-2-8(6-9)12-
    7-10-11(20-12)4-5-18-13(1
    0)19/h1-7H,(H,18,19);
    ICVXPLDIRPNIOG-UHFFFAOYSA-N    		 c1cc(cc(c1)C(F)(F)F)c2cc3c(o2)C=CNC3=O;
    C3=Cc2c(cc(c1cccc(C(F)(F)F)c1)o2)C(N3)=O
    ; FC(F)(F)c1cccc(c1)c2oc3C=CNC(=O)c3c2    		 2-[3-(trifluoromethyl)phenyl]furo[3,2-c]pyridin-4(5H)-one
    36719
    T22
    CHEMBL376359
    DB06203
    ZINC000014961096    		 4 C18 H21 N5 O2 InChI=1S/C18H21N5O2/c1-21
    -17(24)9-16(22-8-4-7-15(2
    0)12-22)23(18(21)25)11-14
    -6-3-2-5-13(14)10-19/h2-3
    ,5-6,9,15H,4,7-8,11-12,20
    H2,1H3/t15-/m1/s1;
    ZSBOMTDTBDDKMP-OAHLLOKOSA-N    		 N#Cc1ccccc1CN2C(=O)N(C(=O)C=C2N3CCCC(N)C
    3)C; CN1C(=O)C=C(N2CCC[CH](N)C2)N(Cc3ccc
    cc3C#N)C1=O; CN1C(=O)C=C(N(C1=O)Cc2ccccc
    2C#N)N3CCCC(C3)N; CN1C(=O)C=C(N2CCC[C@@H
    ](N)C2)N(Cc3ccccc3C#N)C1=O; CN1C(=O)C=C(
    N(C1=O)Cc2ccccc2C#N)N3CCC[C@H](C3)N    		 2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl}methyl)benzonitrile;
    Alogliptin
    36720
    T23
    DB03249
    ZINC000058650359    		 0 C12 H19 N2 O8 P InChI=1S/C12H19N2O8P/c1-6
    -4-14(12(16)13-10(6)15)11
    -9(20-3)7(2)8(22-11)5-21-
    23(17,18)19/h4,7-9,11H,5H
    2,1-3H3,(H,13,15,16)(H2,1
    7,18,19)/t7-,8-,9-,11-/m1
    /s1;
    MCXXETKRWYMFCI-TURQNECASA-N    		 C[C@@H]1[C@H](O[C@H]([C@@H]1OC)N2C=C(C(=
    O)NC2=O)C)COP(=O)(O)O; O=C1NC(=O)N(C=C1C
    )C2OC(C(C2OC)C)COP(=O)(O)O; CC1C(OC(C1OC
    )N2C=C(C(=O)NC2=O)C)COP(=O)(O)O; CO[CH]1
    [CH](C)[CH](CO[P](O)(O)=O)O[CH]1N2C=C(C)
    C(=O)NC2=O; CO[C@@H]1[C@H](C)[C@@H](CO[P
    ](O)(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O    		 2'-O-METHYL-3'-METHYL-3'-DEOXY-ARABINOFURANOSYL-THYMINE-5'-PHOSPHATE
    36721
    T24
    ZINC000034961834    		 1 C18 H30 O3 InChI=1S/C18H30O3/c1-2-3-
    11-14-17(19)15-12-9-7-5-4
    -6-8-10-13-16-18(20)21/h3
    ,7,9,11-12,15,17,19H,2,4-
    6,8,10,13-14,16H2,1H3,(H,
    20,21)/b9-7-,11-3-,15-12+
    /t17-/m0/s1;
    KLLGGGQNRTVBSU-FQSPHKRJSA-N    		 O=C(O)CCCCCCC/C=C\C=C\C(O)C\C=C/CC; CCC=
    CCC(C=CC=CCCCCCCCC(=O)O)O; CC\C=C/C[C@@H
    ](\C=C\C=C/CCCCCCCC(=O)O)O; CCC=CC[CH](O
    )C=CC=CCCCCCCCC(O)=O; CC\C=C/C[C@H](O)/C
    =C/C=C\CCCCCCCC(O)=O    		 (9Z,11E,13S,15Z)-13-hydroxyoctadeca-9,11,15-trienoic acid
    36722
    T25
    ZINC000004097549    		 4 C18 H32 O3 InChI=1S/C18H32O3/c1-2-3-
    10-13-16-17(21-16)14-11-8
    -6-4-5-7-9-12-15-18(19)20
    /h8,11,16-17H,2-7,9-10,12
    -15H2,1H3,(H,19,20)/b11-8
    -/t16-,17+/m0/s1;
    CCPPLLJZDQAOHD-BEBBCNLGSA-N    		 O=C(O)CCCCCCC/C=C\CC1OC1CCCCC; CCCCC[C@@
    H]1O[C@@H]1C\C=C/CCCCCCCC(O)=O; CCCCC[CH
    ]1O[CH]1CC=CCCCCCCCC(O)=O; CCCCCC1C(O1)C
    C=CCCCCCCCC(=O)O; CCCCC[C@H]1[C@H](O1)C\
    C=C/CCCCCCCC(=O)O    		 (9Z)-11-[(2R,3S)-3-pentyloxiran-2-yl]undec-9-enoic acid;
    12R,13S-epoxy-9(Z)-octadecenoic acid
    36723
    T26
    CHEMBL2151317
    ZINC000095573622    		 1 C23 H21 N3 O6 S2 InChI=1S/C23H21N3O6S2/c27
    -19(28)9-8-17(22(31)32)25
    -20(29)15-2-1-3-16(11-15)
    24-12-14-6-4-13(5-7-14)10
    -18-21(30)26-23(33)34-18/
    h1-7,10-11,17,24H,8-9,12H
    2,(H,25,29)(H,27,28)(H,31
    ,32)(H,26,30,33)/b18-10-/
    t17-/m1/s1;
    ZDOPULPHJIBVJX-RMFUMNGISA-N    		 OC(=O)CC[CH](NC(=O)c1cccc(NCc2ccc(cc2)C=
    C3SC(=S)NC3=O)c1)C(O)=O; c1cc(cc(c1)NCc2
    ccc(cc2)\C=C/3\C(=O)NC(=S)S3)C(=O)N[C@H]
    (CCC(=O)O)C(=O)O; c1cc(cc(c1)NCc2ccc(cc2
    )C=C3C(=O)NC(=S)S3)C(=O)NC(CCC(=O)O)C(=O
    )O; OC(=O)CC[C@@H](NC(=O)c1cccc(NCc2ccc(
    cc2)\C=C3/SC(=S)NC3=O)c1)C(O)=O    		 (2R)-2-[[3-[[4-[(Z)-(4-OXO-2-SULFANYLIDENE-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]PHENYL]METHYLAMINO]PHENYL]CARBONYLAMINO]PENTANEDIOIC ACID
    36724
    T27
    CHEMBL175691
    DB08864
    ZINC000001554274    		 31 C22 H18 N6 InChI=1S/C22H18N6/c1-15-1
    2-18(4-3-10-23)13-16(2)21
    (15)27-20-9-11-25-22(28-2
    0)26-19-7-5-17(14-24)6-8-
    19/h3-9,11-13H,1-2H3,(H2,
    25,26,27,28)/b4-3+;
    YIBOMRUWOWDFLG-ONEGZZNKSA-N    		 Cc1cc(C=CC#N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C
    #N)n2; N#C\C=C\c1cc(c(c(c1)C)Nc2nc(ncc2)
    Nc3ccc(C#N)cc3)C; Cc1cc(cc(c1Nc2ccnc(n2)
    Nc3ccc(cc3)C#N)C)/C=C/C#N; Cc1cc(/C=C/C#
    N)cc(C)c1Nc2ccnc(Nc3ccc(cc3)C#N)n2; Cc1c
    c(cc(c1Nc2ccnc(n2)Nc3ccc(cc3)C#N)C)C=CC#
    N    		 4-{[4-({4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl}amino)pyrimidin-2-yl]amino}benzonitrile;
    Rilpivirine
    36725
    T28
    CHEMBL2334583
    ZINC000095592824    		 2 C15 H13 Br N4 InChI=1S/C15H13BrN4/c16-9
    -4-5-11-10(6-9)13-12(19-1
    1)3-1-2-8-7-18-15(17)20-1
    4(8)13/h4-7,19H,1-3H2,(H2
    ,17,18,20);
    MEOWHQIIZUZBTO-UHFFFAOYSA-N    		 Brc3cc4c2c1nc(ncc1CCCc2nc4cc3)N; c1cc2c(
    cc1Br)c-3c([nH]2)CCCc4c3nc(nc4)N; Nc1ncc
    2CCCc3[nH]c4ccc(Br)cc4c3c2n1    		 11-bromo-5,6,7,8-tetrahydropyrimido[4',5':3,4]cyclohepta[1,2-b]indol-2-amine
    36726
    T29
    ZINC000195751183    		 1 C22 H34 B N5 O5 S InChI=1S/C22H34BN5O5S/c1-
    2-19(29)26-16(14-15-8-4-3
    -5-9-15)21(31)28-12-6-10-
    17(28)20(30)27-18(23(32)3
    3)11-7-13-34-22(24)25/h3-
    5,8-9,16-18,32-33H,2,6-7,
    10-14H2,1H3,(H3,24,25)(H,
    26,29)(H,27,30)/t16-,17+,
    18+/m1/s1;
    IRTXHWTZQUYIAV-SQNIBIBYSA-N    		 B(C(CCCSC(=N)N)NC(=O)C1CCCN1C(=O)C(Cc2cc
    ccc2)NC(=O)CC)(O)O; B([C@H](CCCSC(=N)N)N
    C(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc2ccccc2)N
    C(=O)CC)(O)O; CCC(=O)N[CH](Cc1ccccc1)C(=
    O)N2CCC[CH]2C(=O)N[CH](CCCSC(N)=N)B(O)O;
    CCC(=O)N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]
    2C(=O)N[C@@H](CCCSC(N)=N)B(O)O; O=C(NC(B
    (O)O)CCCSC(=[N@H])N)C2N(C(=O)C(NC(=O)CC)
    Cc1ccccc1)CCC2    		 TRI166 (BIFUNCTIONAL BORONATE INHIBITOR)
    36727
    T2A
    CHEMBL519715
    ZINC000006716390    		 2 C21 H21 N5 O3 InChI=1S/C21H21N5O3/c1-13
    -16-12-22-21(25-26(16)20(
    23-13)14-8-6-5-7-9-14)24-
    15-10-17(27-2)19(29-4)18(
    11-15)28-3/h5-12H,1-4H3,(
    H,24,25);
    HOOQLZPFGONGJY-UHFFFAOYSA-N    		 COc1cc(Nc2ncc3n(n2)c(nc3C)c4ccccc4)cc(OC
    )c1OC; Cc1c2cnc(nn2c(n1)c3ccccc3)Nc4cc(c
    (c(c4)OC)OC)OC; n1c(nn2c(c1)c(nc2c3ccccc
    3)C)Nc4cc(OC)c(OC)c(OC)c4    		 5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
    36728
    T2B
    CHEMBL2348305
    ZINC000095605533    		 3 C15 H15 I2 N O3 InChI=1S/C15H15I2NO3/c16-
    13-6-9(5-10(18)8-19)7-14(
    17)15(13)21-12-3-1-11(20)
    2-4-12/h1-4,6-7,10,19-20H
    ,5,8,18H2/t10-/m0/s1;
    NKOSKXJRVWVXRI-JTQLQIEISA-N    		 Ic2cc(cc(I)c2Oc1ccc(O)cc1)CC(N)CO; N[C@H
    ](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1; N[CH
    ](CO)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1; c1cc
    (ccc1O)Oc2c(cc(cc2I)C[C@@H](CO)N)I; c1cc
    (ccc1O)Oc2c(cc(cc2I)CC(CO)N)I    		 4-{4-[(2S)-2-amino-3-hydroxypropyl]-2,6-diiodophenoxy}phenol
    36729
    T2C
    CHEMBL3786701
    ZINC000002001726    		 6 C4 H7 N O2 S InChI=1S/C4H7NO2S/c6-4(7)
    3-5-1-2-8-3/h3,5H,1-2H2,(
    H,6,7)/t3-/m0/s1;
    ULSZVNJBVJWEJE-VKHMYHEASA-N    		 OC(=O)[CH]1NCCS1; OC(=O)[C@H]1NCCS1; C1(
    C(O)=O)NCCS1; C1CS[C@H](N1)C(=O)O; C1CSC
    (N1)C(=O)O    		 (2S)-1,3-thiazolidine-2-carboxylic acid
    36730
    T2D
    CHEMBL190801
    DB08593
    ZINC000006475522    		 1 C8 H8 N2 O3 S InChI=1S/C8H8N2O3S/c11-8-
    6-10(14(12,13)9-8)7-4-2-1
    -3-5-7/h1-5H,6H2,(H,9,11);
    LDCZCUKQWRZSDT-UHFFFAOYSA-N    		 O=C1CN(c2ccccc2)[S](=O)(=O)N1; c1ccc(cc1
    )N2CC(=O)NS2(=O)=O; O=S2(=O)NC(=O)CN2c1c
    cccc1    		 1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE
    36731
    T2E
    ZINC000000319716    		 1 C13 H13 N3 O2 InChI=1S/C13H13N3O2/c14-1
    0-3-4-12(11(6-10)13(17)18
    )16-8-9-2-1-5-15-7-9/h1-7
    ,16H,8,14H2,(H,17,18);
    QEGXPJYAQLFLGN-UHFFFAOYSA-N    		 Nc1ccc(NCc2cccnc2)c(c1)C(O)=O; c1cc(cnc1
    )CNc2ccc(cc2C(=O)O)N    		 5-azanyl-2-(pyridin-3-ylmethylamino)benzoic acid
    36732
    T2F    		 1 C16 H12 Cl N O2 InChI=1S/C16H12ClNO2/c1-9
    -13(16(19)20)8-14(12-6-7-
    18-15(9)12)10-2-4-11(17)5
    -3-10/h2-8,18H,1H3,(H,19,
    20);
    HXZMDXUYYVDPRW-UHFFFAOYSA-N    		 Cc1c(cc(c2c1[nH]cc2)c3ccc(cc3)Cl)C(=O)O;
    Cc1c2[nH]ccc2c(cc1C(O)=O)c3ccc(Cl)cc3    		 4-(4-chlorophenyl)-7-methyl-1~{H}-indole-6-carboxylic acid
    36733
    T2G    		 1 C14 H20 N2 O InChI=1S/C14H20N2O/c1-12-
    4-3-5-14(10-12)11-15-6-8-
    16(9-7-15)13(2)17/h3-5,10
    H,6-9,11H2,1-2H3;
    CMCBVCKQOHOWJO-UHFFFAOYSA-N    		 N2(CCN(Cc1cccc(c1)C)CC2)C(=O)C; CC(=O)N1
    CCN(CC1)Cc2cccc(C)c2; Cc1cccc(c1)CN2CCN(
    CC2)C(=O)C    		 1-{4-[(3-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
    36734
    T2H
    ZINC000000449195    		 1 C10 H11 N3 O S InChI=1S/C10H11N3OS/c1-2-
    14-8-5-3-4-7(6-8)9-12-13-
    10(11)15-9/h3-6H,2H2,1H3,
    (H2,11,13);
    APEORNRUGDLVDP-UHFFFAOYSA-N    		 CCOc1cccc(c1)c2sc(N)nn2; CCOc1cccc(c1)c2
    nnc(s2)N    		 5-(3-ethoxyphenyl)-1,3,4-thiadiazol-2-amine
    36735
    T2I    		 1 C28 H24 N2 O5 InChI=1S/C28H24N2O5/c1-16
    -19(26(33)25-22(31)11-6-1
    2-23(25)32)13-14-21-24(16
    )27(34)30(28(35)29(21)2)1
    5-18-9-5-8-17-7-3-4-10-20
    (17)18/h3-5,7-10,13-14,31
    H,6,11-12,15H2,1-2H3;
    NRMFZUFDPQBALM-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)Cc3cccc4c3ccc
    c4)C(=O)C5=C(CCCC5=O)O; CN1C(=O)N(Cc2ccc
    c3ccccc23)C(=O)c4c(C)c(ccc14)C(=O)C5=C(O
    )CCCC5=O    		 1,5-dimethyl-3-(naphthalen-1-ylmethyl)-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
    36736
    T2J
    ZINC000004115622    		 1 C12 H15 N3 O3 InChI=1S/C12H15N3O3/c1-10
    (16)13-6-8-14(9-7-13)11-4
    -2-3-5-12(11)15(17)18/h2-
    5H,6-9H2,1H3;
    LEDSXFUCNNKEDB-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)c2ccccc2[N+](=O)[O-]; N2
    (c1ccccc1[N+]([O-])=O)CCN(CC2)C(=O)C; CC
    (=O)N1CCN(CC1)c2ccccc2[N+]([O-])=O    		 1 1-(4-(2-nitrophenyl)piperazin-1-yl)ethan-1-one
    36737
    T2K
    CHEMBL4874191    		 1 C18 H13 Cl2 N O3 InChI=1S/C18H13Cl2NO3/c19
    -13-8-12(9-14(20)10-13)18
    -17(11-4-2-1-3-5-11)21-15
    (24-18)6-7-16(22)23/h1-5,
    8-10H,6-7H2,(H,22,23);
    MNBKLGOJIXFSTI-UHFFFAOYSA-N    		 c1ccc(cc1)c2c(oc(n2)CCC(=O)O)c3cc(cc(c3)
    Cl)Cl; OC(=O)CCc1oc(c2cc(Cl)cc(Cl)c2)c(n
    1)c3ccccc3    		 3-[5-[3,5-bis(chloranyl)phenyl]-4-phenyl-1,3-oxazol-2-yl]propanoic acid
    36738
    T2L    		 4 C30 H37 F4 N5 O5 S InChI=1S/C30H37F4N5O5S/c1
    -28(2,3)22(38-27(44)30(32
    ,33)34)26(43)39-12-14-18(
    29(14,4)5)20(39)24(42)36-
    16(11-13-9-10-35-23(13)41
    )21(40)25-37-19-15(31)7-6
    -8-17(19)45-25/h6-8,13-14
    ,16,18,20-22,40H,9-12H2,1
    -5H3,(H,35,41)(H,36,42)(H
    ,38,44)/t13-,14-,16-,18-,
    20-,21-,22+/m0/s1;
    HZJVVPOOURAASY-SWSSSNQJSA-N    		 CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C
    (C)(C)C)NC(=O)C(F)(F)F)C(=O)N[C@@H](C[C@
    @H]3CCNC3=O)[C@@H](c4nc5c(cccc5s4)F)O)C;
    FC(F)(F)C(=O)NC(C(=O)N1CC2C(C1C(=O)NC(C
    C1CCNC1=O)C(O)c1nc3c(F)cccc3s1)C2(C)C)C(
    C)(C)C; CC1(C2C1C(N(C2)C(=O)C(C(C)(C)C)N
    C(=O)C(F)(F)F)C(=O)NC(CC3CCNC3=O)C(c4nc5
    c(cccc5s4)F)O)C; CC(C)(C)[CH](NC(=O)C(F)
    (F)F)C(=O)N1C[CH]2[CH]([CH]1C(=O)N[CH](C
    [CH]3CCNC3=O)[CH](O)c4sc5cccc(F)c5n4)C2(
    C)C; CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N
    1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H
    ]3CCNC3=O)[C@H](O)c4sc5cccc(F)c5n4)C2(C)
    C    		 (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    36739
    T2M
    DB08594
    ZINC000033821524    		 1 C7 H13 N3 O2 InChI=1S/C7H13N3O2/c1-7(2
    ,3)12-6(11)9-10(4)5-8/h1-
    4H3,(H,9,11);
    SWELYBAPJHIOQT-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)NN(C)C#N; O=C(OC(C)(C)C)NN
    (C#N)C; CN(NC(=O)OC(C)(C)C)C#N    		 TERT-BUTYL 2-CYANO-2-METHYLHYDRAZINECARBOXYLATE
    36740
    T2N    		 8 Fe4 O2 S2 InChI=1S/4Fe.2O.2S/q;;;;;
    ;;+1;
    ZZXANUDJVNRRAL-UHFFFAOYSA-N    		 O1[Fe]O[Fe]2S[Fe][S+]2[Fe]1; O1[Fe]O[Fe]
    2S[Fe][S@+]2[Fe]1    		 3,5-dioxa-7-thia-1-thionia-2$l^{2},4$l^{2},6$l^{3},8$l^{2}-tetraferrabicyclo[4.2.0]octane
    36741
    T2O    		 1 C19 H17 Cl N2 O3 S InChI=1S/C19H17ClN2O3S/c1
    -11-16(19(23)22-26(24,25)
    14-6-7-14)10-17(15-8-9-21
    -18(11)15)12-2-4-13(20)5-
    3-12/h2-5,8-10,14,21H,6-7
    H2,1H3,(H,22,23);
    ANQYGKVLKNBYFQ-UHFFFAOYSA-N    		 Cc1c2[nH]ccc2c(cc1C(=O)N[S](=O)(=O)C3CC3
    )c4ccc(Cl)cc4; Cc1c(cc(c2c1[nH]cc2)c3ccc
    (cc3)Cl)C(=O)NS(=O)(=O)C4CC4    		 4-(4-chlorophenyl)-~{N}-cyclopropylsulfonyl-7-methyl-1~{H}-indole-6-carboxamide
    36742
    T2P
    DB03812
    ZINC000012501846    		 2 C13 H21 N4 O11 P InChI=1S/C13H21N4O11P/c18
    -5-7(20)9(21)6(19)4-17-10
    -8(11(22)15-12(23)14-10)1
    6(13(17)24)2-1-3-28-29(25
    ,26)27/h6-7,9,18-21H,1-5H
    2,(H2,25,26,27)(H2,14,15,
    22,23)/t6-,7+,9+/m0/s1;
    KPHFGOGGKPGLTM-LKEWCRSYSA-N    		 OC[CH](O)[CH](O)[CH](O)CN1C(=O)N(CCCO[P]
    (O)(O)=O)C2=C1NC(=O)NC2=O; C(CN1C2=C(NC(
    =O)NC2=O)N(C1=O)CC(C(C(CO)O)O)O)COP(=O)(
    O)O; C(CN1C2=C(NC(=O)NC2=O)N(C1=O)C[C@@H
    ]([C@H]([C@@H](CO)O)O)O)COP(=O)(O)O; OC[
    C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCO[
    P](O)(O)=O)C2=C1NC(=O)NC2=O; O=C1C2=C(NC
    (=O)N1)N(C(=O)N2CCCOP(=O)(O)O)CC(O)C(O)C
    (O)CO    		 3-{2,6,8-TRIOXO-9-[(2S,3R,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-1,2,3,6,8,9-HEXAHYDRO-7H-PURIN-7-YL}PROPYL DIHYDROGEN PHOSPHATE
    36743
    T2Q    		 2 C27 H25 F3 N4 O5 S InChI=1S/C27H25F3N4O5S/c1
    -40(36,37)23-11-13-33(14-
    12-23)21-4-2-3-18(15-21)1
    6-34-17-20(7-10-24(34)35)
    26-31-25(32-39-26)19-5-8-
    22(9-6-19)38-27(28,29)30/
    h2-10,15,17,23H,11-14,16H
    2,1H3;
    IFOZIXCZFLEIQV-UHFFFAOYSA-N    		 C[S](=O)(=O)C1CCN(CC1)c2cccc(CN3C=C(C=CC
    3=O)c4onc(n4)c5ccc(OC(F)(F)F)cc5)c2; CS(
    =O)(=O)C1CCN(CC1)c2cccc(c2)CN3C=C(C=CC3=
    O)c4nc(no4)c5ccc(cc5)OC(F)(F)F    		 1-[[3-(4-methylsulfonylpiperidin-1-yl)phenyl]methyl]-5-[3-[4-(trifluoromethyloxy)phenyl]-1,2,4-oxadiazol-5-yl]pyridin-2-one
    36744
    T2R    		 2 C33 H44 N4 O8 S InChI=1S/C33H44N4O8S/c1-1
    9(2)16-37(46(40,41)23-10-
    11-25-28(14-23)44-32(35-2
    5)34-20(3)4)17-27(38)26(1
    2-21-8-6-5-7-9-21)36-33(3
    9)45-29-13-22-18-42-31-24
    (22)15-30(29)43-31/h5-11,
    14,19-20,22,24,26-27,29-3
    1,38H,12-13,15-18H2,1-4H3
    ,(H,34,35)(H,36,39)/t22-,
    24-,26-,27+,29-,30+,31-/m
    0/s1;
    LVSYGMOPBBVUQW-LZYYYSQTSA-N    		 c1(NC(C)C)oc2c(n1)ccc(c2)S(=O)(N(CC(O)C(
    NC(OC4CC3C5C(OC3)OC4C5)=O)Cc6ccccc6)CC(C
    )C)=O; CC(C)CN(CC(C(Cc1ccccc1)NC(=O)OC2C
    C3COC4C3CC2O4)O)S(=O)(=O)c5ccc6c(c5)oc(n
    6)NC(C)C; CC(C)CN(C[C@H]([C@H](Cc1ccccc1
    )NC(=O)O[C@H]2C[C@H]3CO[C@@H]4[C@H]3C[C@
    H]2O4)O)S(=O)(=O)c5ccc6c(c5)oc(n6)NC(C)C
    ; CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=
    O)O[C@H]2C[C@H]3CO[C@H]4O[C@@H]2C[C@@H]3
    4)[S](=O)(=O)c5ccc6nc(NC(C)C)oc6c5; CC(C
    )CN(C[CH](O)[CH](Cc1ccccc1)NC(=O)O[CH]2C
    [CH]3CO[CH]4O[CH]2C[CH]34)[S](=O)(=O)c5c
    cc6nc(NC(C)C)oc6c5    		 (1S,3aR,5S,6R,7aS)-octahydro-1,6-epoxy-2-benzofuran-5-yl {(2S,3R)-3-hydroxy-4-[(2-methylpropyl)({2-[(propan-2-yl)amino]-1,3-benzoxazol-6-yl}sulfonyl)amino]-1-phenylbutan-2-yl}carbamate
    36745
    T2S
    DB02980    		 0 C10 H15 N2 O6 P S2 InChI=1S/C10H15N2O6PS2/c1
    -5-3-12(10(15)11-9(5)14)8
    -2-6(13)7(18-8)4-17-19(16
    ,20)21/h3,6-8,13H,2,4H2,1
    H3,(H,11,14,15)(H2,16,20,
    21)/t6-,7+,8+/m0/s1;
    KMPXQZWMYQHTNT-XLPZGREQSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CO[P@](=S)(O)S)O; CC1=CN(C(=O)NC1=O)C2C
    C(C(O2)COP(=S)(O)S)O; CC1=CN([CH]2C[CH](
    O)[CH](CO[P](O)(S)=S)O2)C(=O)NC1=O; O=C1
    NC(=O)N(C=C1C)C2OC(C(O)C2)COP(=S)(O)S; C
    C1=CN([C@H]2C[C@H](O)[C@@H](CO[P@](O)(S)
    =S)O2)C(=O)NC1=O    		 THYMIDINE-5'-DITHIOPHOSPHORATE
    36746
    T2T
    ZINC000058638661    		 0 C25 H36 N5 O13 P InChI=1S/C25H36N5O13P/c1-
    11(5-14-6-17(42-16(14)10-
    41-44(37,38)39)29-8-12(2)
    21(33)27-24(29)35)20(32)2
    6-7-15-18(31)19(40-4)23(4
    3-15)30-9-13(3)22(34)28-2
    5(30)36/h8-9,11,14-19,23,
    31H,5-7,10H2,1-4H3,(H,26,
    32)(H,27,33,35)(H,28,34,3
    6)(H2,37,38,39)/t11-,14-,
    15+,16+,17+,18+,19+,23+/m
    0/s1;
    ATFPAUAOEANBDJ-QCSMCPAWSA-N    		 CO[CH]1[CH](O)[CH](CNC(=O)[CH](C)C[CH]2C
    [CH](O[CH]2CO[P](O)(O)=O)N3C=C(C)C(=O)NC
    3=O)O[CH]1N4C=C(C)C(=O)NC4=O; CC1=CN(C(=
    O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O
    )O)C[C@H](C)C(=O)NC[C@@H]3[C@H]([C@H]([C
    @@H](O3)N4C=C(C(=O)NC4=O)C)OC)O; O=C1C(=
    CN(C(=O)N1)C2OC(COP(=O)(O)O)C(C2)CC(C(=O
    )NCC4OC(N3C(=O)NC(=O)C(=C3)C)C(OC)C4O)C)
    C; CC1=CN(C(=O)NC1=O)C2CC(C(O2)COP(=O)(O
    )O)CC(C)C(=O)NCC3C(C(C(O3)N4C=C(C(=O)NC4
    =O)C)OC)O; CO[C@@H]1[C@H](O)[C@@H](CNC(=
    O)[C@@H](C)C[C@H]2C[C@@H](O[C@@H]2CO[P](
    O)(O)=O)N3C=C(C)C(=O)NC3=O)O[C@H]1N4C=C(
    C)C(=O)NC4=O    		 [(2S,3S,5R)-3-[(2S)-3-({[(2R,3S,4R,5R)-3-HYDROXY-4-METHOXY-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL}AMINO)-2-METHYL-3-OXOPROPYL]-5-(5-METHYL-2,4-DIOXO-3,4-DIHYDROPYRIMIDIN-1(2H)-YL)TETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
    36747
    T2U
    CHEMBL4575218
    ZINC000000404788    		 1 C7 H4 Cl N O InChI=1S/C7H4ClNO/c8-7-9-
    5-3-1-2-4-6(5)10-7/h1-4H;
    BBVQDWDBTWSGHQ-UHFFFAOYSA-N    		 c1ccc2c(c1)nc(o2)Cl; Clc1oc2ccccc2n1; Cl
    c1nc2ccccc2o1    		 2-chloro-1,3-benzoxazole
    36748
    T2V    		 1 C14 H16 N2 O S InChI=1S/C14H16N2OS/c1-10
    (17)16-8-4-5-11(9-16)14-1
    5-12-6-2-3-7-13(12)18-14/
    h2-3,6-7,11H,4-5,8-9H2,1H
    3/t11-/m1/s1;
    VRHLKEQAZUIMQF-LLVKDONJSA-N    		 CC(=O)N1CCCC(C1)c2nc3ccccc3s2; CC(=O)N1C
    CC[CH](C1)c2sc3ccccc3n2; CC(=O)N1CCC[C@H
    ](C1)c2nc3ccccc3s2; CC(=O)N1CCC[C@H](C1)
    c2sc3ccccc3n2; n2c(C1CCCN(C1)C(C)=O)sc3c
    2cccc3    		 1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]ethan-1-one
    36749
    T2W    		 3 C27 H44 N2 O5 InChI=1S/C27H44N2O5/c1-19
    (8-15-23-17-27(5,32)18-26
    (3,4)34-23)7-10-21-11-13-
    22(14-12-21)29-24(30)16-9
    -20(2)33-25(31)28-6/h7-9,
    15-16,20-23,32H,10-14,17-
    18H2,1-6H3,(H,28,31)(H,29
    ,30)/b15-8+,16-9-,19-7+/t
    20-,21-,22+,23+,27+/m0/s1;
    WXUPGKFMAYJXHQ-PSSYVFDHSA-N    		 CC(C=CC(=O)NC1CCC(CC1)CC=C(C)C=CC2CC(CC(
    O2)(C)C)(C)O)OC(=O)NC; C[C@@H](/C=C\C(=O
    )NC1CCC(CC1)C/C=C(\C)/C=C/[C@@H]2C[C@@](
    CC(O2)(C)C)(C)O)OC(=O)NC; CNC(=O)O[CH](C
    )C=CC(=O)N[CH]1CC[CH](CC1)CC=C(C)C=C[CH]
    2C[C](C)(O)CC(C)(C)O2; CNC(=O)O[C@@H](C)
    \C=C/C(=O)N[C@H]1CC[C@H](CC1)C\C=C(C)\C=
    C\[C@@H]2C[C@@](C)(O)CC(C)(C)O2    		 [(~{Z},2~{S})-5-[[4-[(2~{E},4~{E})-3-methyl-5-[(2~{S},4~{R})-4,6,6-trimethyl-4-oxidanyl-oxan-2-yl]penta-2,4-dienyl]cyclohexyl]amino]-5-oxidanylidene-pent-3-en-2-yl] ~{N}-methylcarbamate
    36750
    T2X    		 0 C7 H14 O3 InChI=1S/C7H14O3/c1-5(2)3
    -4-6(8)7(9)10/h5-6,8H,3-4
    H2,1-2H3,(H,9,10)/t6-/m1/
    s1;
    PFEZQIWIVSFGSC-ZCFIWIBFSA-N    		 CC(C)CC[C@@H](O)C(O)=O; CC(C)CC[C@H](C(=
    O)O)O; CC(C)CCC(O)C(O)=O; CC(C)CC[CH](O)
    C(O)=O; CC(C)CCC(C(=O)O)O    		 (2R)-2-hydroxy-5-methylhexanoic acid
    36751
    T2Y
    ZINC000001564847    		 1 C10 H11 N O3 InChI=1S/C10H11NO3/c1-7(1
    2)11-5-8-2-3-9-10(4-8)14-
    6-13-9/h2-4H,5-6H2,1H3,(H
    ,11,12);
    YFWYIWVJRPDXQD-UHFFFAOYSA-N    		 CC(=O)NCc1ccc2c(c1)OCO2; c2cc1c(OCO1)cc2
    CNC(C)=O; CC(=O)NCc1ccc2OCOc2c1    		 N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide
    36752
    T2Z
    ZINC000070718700    		 2 C30 H48 O9 InChI=1S/C30H48O9/c1-8-23
    (33)20(4)28-24(38-28)17-2
    9(6,35)14-9-10-18(2)27-19
    (3)11-12-25(37-21(5)31)30
    (7,36)15-13-22(32)16-26(3
    4)39-27/h9-12,14,19-20,22
    -25,27-28,32-33,35-36H,8,
    13,15-17H2,1-7H3/b12-11+,
    14-9+,18-10+/t19-,20+,22+
    ,23-,24+,25-,27+,28+,29-,
    30+/m0/s1;
    SDUSVHUQNWGNCQ-MLQHUJDKSA-N    		 CC[C@H](O)[C@@H](C)[C@H]1O[C@@H]1C[C@@](
    C)(O)\C=C\C=C(/C)[C@H]2OC(=O)C[C@H](O)CC
    [C@@](C)(O)[C@@H](OC(C)=O)/C=C/[C@@H]2C;
    CC[CH](O)[CH](C)[CH]1O[CH]1C[C](C)(O)C=
    CC=C(C)[CH]2OC(=O)C[CH](O)CC[C](C)(O)[CH
    ](OC(C)=O)C=C[CH]2C; CC[C@@H]([C@@H](C)[
    C@@H]1[C@H](O1)C[C@](C)(/C=C/C=C(\C)/[C@
    @H]2[C@H](/C=C/[C@@H]([C@](CC[C@H](CC(=O
    )O2)O)(C)O)OC(=O)C)C)O)O; CCC(C(C)C1C(O1
    )CC(C)(C=CC=C(C)C2C(C=CC(C(CCC(CC(=O)O2)
    O)(C)O)OC(=O)C)C)O)O    		 [(2~{S},3~{S},4~{E},6~{S},7~{R},10~{R})-3,7-dimethyl-2-[(2~{E},4~{E},6~{R})-6-methyl-6-oxidanyl-7-[(2~{R},3~{R})-3-[(2~{R},3~{S})-3-oxidanylpentan-2-yl]oxiran-2-yl]hepta-2,4-dien-2-yl]-7,10-bis(oxidanyl)-12-oxidanylidene-1-oxacyclododec-4-en-6-yl] ethanoate
    36753
    T3
    CHEMBL1544
    DB00279
    ZINC000003830999    		 21 C15 H12 I3 N O4 InChI=1S/C15H12I3NO4/c16-
    9-6-8(1-2-13(9)20)23-14-1
    0(17)3-7(4-11(14)18)5-12(
    19)15(21)22/h1-4,6,12,20H
    ,5,19H2,(H,21,22)/t12-/m0
    /s1;
    AUYYCJSJGJYCDS-LBPRGKRZSA-N    		 c1cc(c(cc1Oc2c(cc(cc2I)CC(C(=O)O)N)I)I)O
    ; N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)
    c1)C(O)=O; O=C(O)C(N)Cc2cc(I)c(Oc1cc(I)c
    (O)cc1)c(I)c2; c1cc(c(cc1Oc2c(cc(cc2I)C[
    C@@H](C(=O)O)N)I)I)O; N[CH](Cc1cc(I)c(Oc
    2ccc(O)c(I)c2)c(I)c1)C(O)=O    		 3,5,3'TRIIODOTHYRONINE;
    T3;
    THYROID HORMONE;
    LIOTHYRONINE
    36754
    T30
    CHEMBL476142
    ZINC000039111147    		 4 C21 H19 F4 N3 O InChI=1S/C21H19F4N3O/c1-1
    3(2)28-18(14-3-9-17(10-4-
    14)29-21(23,24)25)26-27-1
    9(28)20(11-12-20)15-5-7-1
    6(22)8-6-15/h3-10,13H,11-
    12H2,1-2H3;
    BDLBQEJTZWWSND-UHFFFAOYSA-N    		 CC(C)n1c(nnc1C2(CC2)c3ccc(F)cc3)c4ccc(OC
    (F)(F)F)cc4; Fc1ccc(cc1)C4(c3nnc(c2ccc(O
    C(F)(F)F)cc2)n3C(C)C)CC4; CC(C)n1c(nnc1C
    2(CC2)c3ccc(cc3)F)c4ccc(cc4)OC(F)(F)F    		 3-[1-(4-fluorophenyl)cyclopropyl]-4-(1-methylethyl)-5-[4-(trifluoromethoxy)phenyl]-4H-1,2,4-triazole
    36755
    T31    		 0 C9 H13 N2 O8 P S InChI=1/C9H13N2O8PS/c12-5
    -1-2-11(9(15)10-5)8-7(14)
    6(13)4(19-8)3-18-20(16,17
    )21/h1-2,4,6-8,13-14H,3H2
    ,(H,10,12,15)(H2,16,17,21
    )/t4-,6-,7-,8-/m1/s1/f/h1
    0,16,21H;
    NSEBKRRODBXALJ-NMPKEWRQDK    		 O=P(O)(S)OCC2OC(N1C(=O)NC(=O)C=C1)C(O)C2
    O; O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(S)=O
    )N2C=CC(=O)NC2=O; C1=CN(C(=O)NC1=O)[C@H]
    2[C@@H]([C@@H]([C@H](O2)CO[P@@](=O)(O)S)
    O)O; C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)
    (O)S)O)O; O[C@H]1[C@@H](O)[C@@H](O[C@@H]
    1CO[P@@](O)(S)=O)N2C=CC(=O)NC2=O    		 THYMIDINE 5'-MONOTHIOPHOSPHATE
    36756
    T32
    ZINC000058638634    		 0 C12 H19 N2 O7 P InChI=1S/C12H19N2O7P/c1-6
    -4-14(12(17)13-11(6)16)9-
    3-10(15)8(7(9)2)5-21-22(1
    8,19)20/h4,7-10,15H,3,5H2
    ,1-2H3,(H,13,16,17)(H2,18
    ,19,20)/t7-,8-,9-,10-/m0/
    s1;
    LAMPGVURVUFMOO-XKNYDFJKSA-N    		 O=P(O)(O)OCC2C(C(N1C=C(C(=O)NC1=O)C)CC2O
    )C; C[CH]1[CH](CO[P](O)(O)=O)[CH](O)C[CH
    ]1N2C=C(C)C(=O)NC2=O; CC1C(CC(C1COP(=O)(
    O)O)O)N2C=C(C(=O)NC2=O)C; C[C@@H]1[C@H](
    C[C@@H]([C@H]1COP(=O)(O)O)O)N2C=C(C(=O)N
    C2=O)C; C[C@H]1[C@H](CO[P](O)(O)=O)[C@@H
    ](O)C[C@@H]1N2C=C(C)C(=O)NC2=O    		 6'-ALPHA-METHYL CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE
    36757
    T33
    CHEMBL1236140
    ZINC000016051523    		 2 C15 H13 I2 N O4 InChI=1S/C15H13I2NO4/c16-
    10-7-9(2-3-13(10)19)22-14
    -4-1-8(5-11(14)17)6-12(18
    )15(20)21/h1-5,7,12,19H,6
    ,18H2,(H,20,21)/t12-/m0/s
    1;
    CPCJBZABTUOGNM-LBPRGKRZSA-N    		 O=C(O)C(N)Cc2ccc(Oc1cc(I)c(O)cc1)c(I)c2;
    c1cc(c(cc1CC(C(=O)O)N)I)Oc2ccc(c(c2)I)O
    ; N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)
    C(O)=O; c1cc(c(cc1C[C@@H](C(=O)O)N)I)Oc2
    ccc(c(c2)I)O; N[CH](Cc1ccc(Oc2ccc(O)c(I)
    c2)c(I)c1)C(O)=O    		 3,3'-DEIODO-THYROXINE
    36758
    T34
    CHEMBL4101727    		 4 C15 H16 N2 O2 InChI=1S/C15H16N2O2/c1-11
    -7-8-13(15(18)17-19)9-14(
    11)16-10-12-5-3-2-4-6-12/
    h2-9,16,19H,10H2,1H3,(H,1
    7,18);
    PZBARTUEWCQNSN-UHFFFAOYSA-N    		 Cc1ccc(cc1NCc2ccccc2)C(=O)NO 4-methyl-~{N}-oxidanyl-3-[(phenylmethyl)amino]benzamide
    36759
    T35
    CHEMBL3585576
    ZINC000220931095    		 1 C33 H35 N3 O9 InChI=1S/C33H35N3O9/c1-6-
    28(29-19-27(35-45-29)22-1
    2-14-24(15-13-22)44-33(2,
    3)30(37)38)43-32(40)36(20
    -21-10-8-7-9-11-21)31(39)
    34-23-16-25(41-4)18-26(17
    -23)42-5/h7-19,28H,6,20H2
    ,1-5H3,(H,34,39)(H,37,38)
    /t28-/m0/s1;
    WSCPDRVLOQMVLP-NDEPHWFRSA-N    		 CC[CH](OC(=O)N(Cc1ccccc1)C(=O)Nc2cc(OC)c
    c(OC)c2)c3onc(c3)c4ccc(OC(C)(C)C(O)=O)cc
    4; CC[C@H](OC(=O)N(Cc1ccccc1)C(=O)Nc2cc(
    OC)cc(OC)c2)c3onc(c3)c4ccc(OC(C)(C)C(O)=
    O)cc4; CCC(c1cc(no1)c2ccc(cc2)OC(C)(C)C(
    =O)O)OC(=O)N(Cc3ccccc3)C(=O)Nc4cc(cc(c4)
    OC)OC; CC[C@@H](c1cc(no1)c2ccc(cc2)OC(C)
    (C)C(=O)O)OC(=O)N(Cc3ccccc3)C(=O)Nc4cc(c
    c(c4)OC)OC    		 2-[4-[5-[(1~{S})-1-[(3,5-dimethoxyphenyl)carbamoyl-(phenylmethyl)carbamoyl]oxypropyl]-1,2-oxazol-3-yl]phenoxy]-2-methyl-propanoic acid
    36760
    T36    		 0 C10 H15 N2 O7 P InChI=1/C10H15N2O7P/c1-6-
    3-11-10(14)12(4-6)9-2-7(1
    3)8(19-9)5-18-20(15,16)17
    /h3-4,7-9,13H,2,5H2,1H3,(
    H2,15,16,17)/t7-,8+,9+/m0
    /s1/f/h15-16H;
    TWYWJJKQSULVQX-ZRPKJLBLDL    		 CC1=CN(C(=O)N=C1)C2CC(C(O2)COP(=O)(O)O)O
    ; CC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O
    )O2)C(=O)N=C1; O=C1N=CC(=CN1C2OC(C(O)C2)
    COP(=O)(O)O)C; CC1=CN(C(=O)N=C1)[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
    )N=C1    		 SPLIT LINKAGE THYMIDINE 5'-MONOPHOSPHATE
    36761
    T37    		 0 C10 H16 N3 O7 P InChI=1/C10H16N3O7P/c1-5-
    3-13(10(15)12-9(5)14)8-2-
    6(11)7(20-8)4-19-21(16,17
    )18/h3,6-8H,2,4,11H2,1H3,
    (H,12,14,15)(H2,16,17,18)
    /t6-,7+,8+/m0/s1/f/h12,16
    -17H;
    BQZMHQZNZNBJNF-KKSGRANYDR    		 CC1=CN([C@H]2C[C@H](N)[C@@H](CO[P](O)(O)
    =O)O2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)C2CC
    (C(O2)COP(=O)(O)O)N; O=C1NC(=O)N(C=C1C)C
    2OC(C(N)C2)COP(=O)(O)O; CC1=CN(C(=O)NC1=
    O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)N;
    CC1=CN([CH]2C[CH](N)[CH](CO[P](O)(O)=O)O
    2)C(=O)NC1=O    		 3'-AMINO-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE
    36762
    T38
    ZINC000058638662    		 0 C13 H21 N2 O10 P InChI=1S/C13H21N2O10P/c1-
    3-22-6-23-10-9(16)8(5-24-
    26(19,20)21)25-12(10)15-4
    -7(2)11(17)14-13(15)18/h4
    ,8-10,12,16H,3,5-6H2,1-2H
    3,(H,14,17,18)(H2,19,20,2
    1)/t8-,9-,10-,12-/m1/s1;
    ZHEHKUXUPODKJV-DNRKLUKYSA-N    		 P(=O)(O)(O)OCC1OC(C(C1O)OCOCC)N2C(=O)NC(
    =O)C(C)=C2; CCOCOC1C(C(OC1N2C=C(C(=O)NC2
    =O)C)COP(=O)(O)O)O; CCOCO[C@@H]1[C@H](O)
    [C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O
    )NC2=O; CCOCO[C@@H]1[C@@H]([C@H](O[C@H]1
    N2C=C(C(=O)NC2=O)C)COP(=O)(O)O)O; CCOCO[
    CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2C=
    C(C)C(=O)NC2=O    		 2'-O-ETHOXYMETHYLENE THYMIDINE 5'-MONOPHOSPHATE
    36763
    T39
    ZINC000058650689    		 0 C13 H21 N2 O10 P InChI=1S/C13H21N2O10P/c1-
    7-5-15(13(18)14-11(7)17)1
    2-10(23-4-3-22-2)9(16)8(2
    5-12)6-24-26(19,20)21/h5,
    8-10,12,16H,3-4,6H2,1-2H3
    ,(H,14,17,18)(H2,19,20,21
    )/t8-,9-,10-,12-/m1/s1;
    BLSQXXFKLSKRRX-DNRKLUKYSA-N    		 O=P(O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)C)C(O
    CCOC)C2O; CC1=CN(C(=O)NC1=O)C2C(C(C(O2)C
    OP(=O)(O)O)O)OCCOC; COCCO[C@@H]1[C@H](O)
    [C@@H](CO[P](O)(O)=O)O[C@H]1N2C=C(C)C(=O
    )NC2=O; CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([
    C@@H]([C@H](O2)COP(=O)(O)O)O)OCCOC; COCC
    O[CH]1[CH](O)[CH](CO[P](O)(O)=O)O[CH]1N2
    C=C(C)C(=O)NC2=O    		 2'-O-METHOXYETHYLENE THYMIDINE 5'-MONOPHOSPHATE
    36764
    T3A
    ZINC000001611594    		 8 C7 H17 N O6 S InChI=1S/C7H17NO6S/c9-4-7
    (5-10,6-11)8-2-1-3-15(12,
    13)14/h8-11H,1-6H2,(H,12,
    13,14);
    YNLCVAQJIKOXER-UHFFFAOYSA-N    		 C(CNC(CO)(CO)CO)CS(=O)(=O)O; OCC(CO)(CO)
    NCCC[S](O)(=O)=O; O=S(=O)(O)CCCNC(CO)(CO
    )CO    		 N-(TRIS(HYDROXYMETHYL)METHYL)-3-AMINOPROPANESULFONIC ACID
    36765
    T3B
    CHEMBL5169387    		 6 C30 H31 N5 O5 S2 InChI=1S/C30H31N5O5S2/c1-
    21(2)27(36)33-30-32-19-26
    (41-30)28(37)31-17-18-35(
    20-22-9-5-3-6-10-22)29(38
    )23-13-15-25(16-14-23)42(
    39,40)34-24-11-7-4-8-12-2
    4/h3-16,19,21,34H,17-18,2
    0H2,1-2H3,(H,31,37)(H,32,
    33,36);
    YVPYJSSYGACUSE-UHFFFAOYSA-N    		 CC(C)C(=O)Nc1ncc(s1)C(=O)NCCN(Cc2ccccc2)
    C(=O)c3ccc(cc3)S(=O)(=O)Nc4ccccc4; CC(C)
    C(=O)Nc1sc(cn1)C(=O)NCCN(Cc2ccccc2)C(=O)
    c3ccc(cc3)[S](=O)(=O)Nc4ccccc4    		 2-(2-methylpropanoylamino)-~{N}-[2-[(phenylmethyl)-[4-(phenylsulfamoyl)phenyl]carbonyl-amino]ethyl]-1,3-thiazole-5-carboxamide
    36766
    T3C
    CHEMBL2312185
    ZINC000095597277    		 3 C21 H24 N8 S InChI=1S/C21H24N8S/c1-14-
    19(30-21(23-2)26-14)18-15
    (12-22)13-25-20(28-18)27-
    16-5-3-6-17(11-16)29-9-4-
    7-24-8-10-29/h3,5-6,11,13
    ,24H,4,7-10H2,1-2H3,(H,23
    ,26)(H,25,27,28);
    BKOYUSKBPMSUBK-UHFFFAOYSA-N    		 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)N4CCCNCC4)
    ncc2C#N; N#Cc1c(nc(nc1)Nc3cccc(N2CCCNCC2
    )c3)c4sc(nc4C)NC; Cc1c(sc(n1)NC)c2c(cnc(
    n2)Nc3cccc(c3)N4CCCNCC4)C#N    		 2-[[3-(1,4-diazepan-1-yl)phenyl]amino]-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidine-5-carbonitrile
    36767
    T3D    		 1 C27 H42 N7 O19 P3 S InChI=1S/C27H42N7O19P3S/c
    1-27(2,22(40)25(41)30-8-7
    -16(35)29-9-10-57-18(38)6
    -4-3-5-17(36)37)12-50-56(
    47,48)53-55(45,46)49-11-1
    5-21(52-54(42,43)44)20(39
    )26(51-15)34-14-33-19-23(
    28)31-13-32-24(19)34/h3-4
    ,13-15,20-22,26,39-40H,5-
    12H2,1-2H3,(H,29,35)(H,30
    ,41)(H,36,37)(H,45,46)(H,
    47,48)(H2,28,31,32)(H2,42
    ,43,44)/b4-3+/t15-,20-,21
    -,22+,26-/m1/s1;
    VYSXESTVCZRDBA-ZPJAMBCCSA-N    		 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H](
    [C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)OP(=O)(
    O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C/C=C/CC
    (=O)O)O; CC(C)(CO[P](O)(=O)O[P](O)(=O)OC
    [CH]1O[CH]([CH](O)[CH]1O[P](O)(O)=O)n2cn
    c3c(N)ncnc23)[CH](O)C(=O)NCCC(=O)NCCSC(=
    O)CC=CCC(O)=O; CC(C)(COP(=O)(O)OP(=O)(O)
    OCC1C(C(C(O1)n2cnc3c2ncnc3N)O)OP(=O)(O)O
    )C(C(=O)NCCC(=O)NCCSC(=O)CC=CCC(=O)O)O;
    CC(C)(CO[P](O)(=O)O[P](O)(=O)OC[C@H]1O[C
    @H]([C@H](O)[C@@H]1O[P](O)(O)=O)n2cnc3c(
    N)ncnc23)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)
    C/C=C/CC(O)=O    		 (~{E})-6-[2-[3-[[(2~{R})-4-[[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethylsulfanyl]-6-oxidanylidene-hex-3-enoic acid
    36768
    T3E
    CHEMBL2312183
    ZINC000095597472    		 3 C16 H15 N7 O2 S2 InChI=1S/C16H15N7O2S2/c1-
    9-14(26-16(19-2)21-9)13-1
    0(7-17)8-20-15(23-13)22-1
    1-4-3-5-12(6-11)27(18,24)
    25/h3-6,8H,1-2H3,(H,19,21
    )(H2,18,24,25)(H,20,22,23
    );
    SGOFFNQMBSXTRU-UHFFFAOYSA-N    		 CNc1sc(c(C)n1)c2nc(Nc3cccc(c3)[S](N)(=O)
    =O)ncc2C#N; Cc1c(sc(n1)NC)c2c(cnc(n2)Nc3
    cccc(c3)S(=O)(=O)N)C#N; O=S(=O)(N)c1cccc
    (c1)Nc2ncc(C#N)c(n2)c3sc(nc3C)NC    		 3-[[5-cyano-4-[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzenesulfonamide
    36769
    T3F
    ZINC000058638663    		 18 C16 H27 N3 O14 P2 InChI=1S/C16H27N3O14P2/c1
    -6-4-19(16(24)18-14(6)23)
    10-3-8(20)9(31-10)5-29-34
    (25,26)33-35(27,28)32-15-
    13(22)11(17)12(21)7(2)30-
    15/h4,7-13,15,20-22H,3,5,
    17H2,1-2H3,(H,25,26)(H,27
    ,28)(H,18,23,24)/t7-,8+,9
    -,10-,11+,12+,13-,15-/m1/
    s1;
    KVYJLJOGNUNRJK-FQLHZTMTSA-N    		 O=P(OC1OC(C(O)C(N)C1O)C)(O)OP(=O)(O)OCC3
    OC(N2C=C(C(=O)NC2=O)C)CC3O; 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)[CH]
    1O; CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2
    C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)N)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)[C@H]1O; C[C@@H]1[C@@H](
    [C@@H]([C@H]([C@H](O1)O[P@@](=O)(O)O[P@]
    (=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C
    (=O)NC3=O)C)O)O)N)O    		 (3R,4S,5R,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl][hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;
    thymidine-5'-diphosphate-alpha-D-3,6-dideoxy-3-aminogalactose
    36770
    T3G    		 1 C12 H14 F2 N2 O3 S InChI=1S/C12H14F2N2O3S/c1
    -9(17)15-5-7-16(8-6-15)20
    (18,19)12-10(13)3-2-4-11(
    12)14/h2-4H,5-8H2,1H3;
    IQKBRWMUAKOXSG-UHFFFAOYSA-N    		 N2(CCN(S(c1c(cccc1F)F)(=O)=O)CC2)C(=O)C;
    CC(=O)N1CCN(CC1)[S](=O)(=O)c2c(F)cccc2F
    ; CC(=O)N1CCN(CC1)S(=O)(=O)c2c(cccc2F)F    		 1-{4-[(2,6-difluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
    36771
    T3H    		 1 C25 H30 N10 O InChI=1S/C25H30N10O/c1-26
    -25(27-2)30-17-7-9-18(10-
    8-17)35-12-4-5-21(35)24(3
    6)28-14-16-6-11-19-20(13-
    16)32-23(31-19)22-15-29-3
    3-34(22)3/h6-11,13,15,21H
    ,4-5,12,14H2,1-3H3,(H,28,
    36)(H,31,32)(H2,26,27,30)
    /t21-/m0/s1;
    MXOKQNYTQUSCFY-NRFANRHFSA-N    		 CNC(Nc1ccc(cc1)N2CCC[CH]2C(=O)NCc3ccc4[n
    H]c(nc4c3)c5cnnn5C)=NC; CNC(=NC)Nc1ccc(c
    c1)N2CCCC2C(=O)NCc3ccc4c(c3)nc([nH]4)c5c
    nnn5C; CN/C(=N\C)/Nc1ccc(cc1)N2CCC[C@H]2
    C(=O)NCc3ccc4c(c3)nc([nH]4)c5cnnn5C; CNC
    (Nc1ccc(cc1)N2CCC[C@H]2C(=O)NCc3ccc4[nH]
    c(nc4c3)c5cnnn5C)=NC    		 (2~{S})-1-[4-[[(~{E})-~{N},~{N}'-dimethylcarbamimidoyl]amino]phenyl]-~{N}-[[2-(3-methyl-1,2,3-triazol-4-yl)-1~{H}-benzimidazol-5-yl]methyl]pyrrolidine-2-carboxamide
    36772
    T3I    		 1 C18 H18 Cl N3 O3 S InChI=1S/C18H18ClN3O3S/c1
    -11-15(18(23)21-26(24,25)
    22(2)3)10-16(14-8-9-20-17
    (11)14)12-4-6-13(19)7-5-1
    2/h4-10,20H,1-3H3,(H,21,2
    3);
    KVLWDVXAVQTEGW-UHFFFAOYSA-N    		 Cc1c(cc(c2c1[nH]cc2)c3ccc(cc3)Cl)C(=O)NS
    (=O)(=O)N(C)C; CN(C)[S](=O)(=O)NC(=O)c1c
    c(c2ccc(Cl)cc2)c3cc[nH]c3c1C    		 4-(4-chlorophenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
    36773
    T3J
    ZINC000041172145    		 1 C12 H14 F N O2 InChI=1S/C12H14FNO2/c1-9(
    15)14-6-7-16-12(8-14)10-2
    -4-11(13)5-3-10/h2-5,12H,
    6-8H2,1H3/t12-/m0/s1;
    HUEBTMPZBSOCPP-LBPRGKRZSA-N    		 CC(=O)N1CCO[C@H](C1)c2ccc(cc2)F; c1(ccc(
    F)cc1)C2CN(C(C)=O)CCO2; CC(=O)N1CCO[CH](
    C1)c2ccc(F)cc2; CC(=O)N1CCOC(C1)c2ccc(cc
    2)F; CC(=O)N1CCO[C@@H](C1)c2ccc(F)cc2    		 1-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]ethan-1-one
    36774
    T3K    		 2 C21 H30 N2 O5 InChI=1S/C21H30N2O5/c1-16
    (22-27-12-9-21(24)23-10-1
    3-26-14-11-23)17-7-8-19(2
    5-2)20(15-17)28-18-5-3-4-
    6-18/h7-8,15,18H,3-6,9-14
    H2,1-2H3/b22-16+;
    JXTYCFKAGIEBPC-CJLVFECKSA-N    		 C/C(=N\OCCC(=O)N1CCOCC1)/c2ccc(c(c2)OC3C
    CCC3)OC; COc1ccc(cc1OC2CCCC2)\C(C)=N\OCC
    C(=O)N3CCOCC3; COc1ccc(cc1OC2CCCC2)C(C)=
    NOCCC(=O)N3CCOCC3; CC(=NOCCC(=O)N1CCOCC1
    )c2ccc(c(c2)OC3CCCC3)OC    		 3-[(~{E})-1-(3-cyclopentyloxy-4-methoxy-phenyl)ethylideneamino]oxy-1-morpholin-4-yl-propan-1-one
    36775
    T3M
    CHEMBL1236145
    ZINC000058650700    		 1 C20 H19 N3 O5 InChI=1S/C20H19N3O5/c1-26
    -15-8-13(9-16(27-2)18(15)
    28-3)14-10-22-19(21)17(23
    -14)11-4-6-12(7-5-11)20(2
    4)25/h4-10H,1-3H3,(H2,21,
    22)(H,24,25);
    JOVBKEMPKRSFDQ-UHFFFAOYSA-N    		 COc1cc(cc(OC)c1OC)c2cnc(N)c(n2)c3ccc(cc3
    )C(O)=O; COc1cc(cc(c1OC)OC)c2cnc(c(n2)c3
    ccc(cc3)C(=O)O)N; O=C(O)c1ccc(cc1)c2nc(c
    nc2N)c3cc(OC)c(OC)c(OC)c3    		 4-[3-amino-6-(3,4,5-trimethoxyphenyl)pyrazin-2-yl]benzoic acid
    36776
    T3N
    ZINC000000093096    		 1 C10 H11 N O4 InChI=1S/C10H11NO4/c1-7(1
    2)11-8-2-4-9(5-3-8)15-6-1
    0(13)14/h2-5H,6H2,1H3,(H,
    11,12)(H,13,14);
    LYJCGBYEVXKOST-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(cc1)OCC(=O)O; CC(=O)Nc1ccc(
    OCC(O)=O)cc1    		 2-(4-acetamidophenoxy)ethanoic acid
    36777
    T3O
    DB08595
    ZINC000002496982    		 2 C17 H22 O2 InChI=1S/C17H22O2/c1-11-4
    -7-13-10-15(11)16(19-17(1
    3,2)3)12-5-8-14(18)9-6-12
    /h4-6,8-9,13,15-16,18H,7,
    10H2,1-3H3/t13-,15-,16-/m
    0/s1;
    BBZPJHFECDCNGT-BPUTZDHNSA-N    		 CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C)C)c3ccc
    (cc3)O; CC1=CC[C@H]2C[C@@H]1[C@@H](OC2(C
    )C)c3ccc(O)cc3; CC1=CC[CH]2C[CH]1[CH](OC
    2(C)C)c3ccc(O)cc3; CC1=CCC2CC1C(OC2(C)C)
    c3ccc(cc3)O; Oc1ccc(cc1)C3OC(C2CC=C(C3C2
    )C)(C)C    		 4-[(1S,2R,5S)-4,4,8-TRIMETHYL-3-OXABICYCLO[3.3.1]NON-7-EN-2-YL]PHENOL
    36778
    T3P
    CHEMBL408119
    ZINC000006521315    		 5 C10 H15 N2 O8 P InChI=1S/C10H15N2O8P/c1-5
    -3-12(10(15)11-9(5)14)8-2
    -6(7(4-13)19-8)20-21(16,1
    7)18/h3,6-8,13H,2,4H2,1H3
    ,(H,11,14,15)(H2,16,17,18
    )/t6-,7+,8+/m0/s1;
    XXYIANZGUOSQHY-XLPZGREQSA-N    		 CC1=CN([C@H]2C[C@H](O[P](O)(O)=O)[C@@H](
    CO)O2)C(=O)NC1=O; CC1=CN([CH]2C[CH](O[P]
    (O)(O)=O)[CH](CO)O2)C(=O)NC1=O; O=C1NC(=
    O)N(C=C1C)C2OC(C(OP(=O)(O)O)C2)CO; CC1=C
    N(C(=O)NC1=O)C2CC(C(O2)CO)OP(=O)(O)O; CC
    1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)C
    O)OP(=O)(O)O    		 THYMIDINE-3'-PHOSPHATE;
    ALPHA-ANOMERIC THYMIDINE-3'-PHOSPHATE
    36779
    T3Q
    ZINC000008436920    		 21 C16 H27 N3 O14 P2 InChI=1S/C16H27N3O14P2/c1
    -6-4-19(16(24)18-14(6)23)
    10-3-8(20)9(31-10)5-29-34
    (25,26)33-35(27,28)32-15-
    13(22)11(17)12(21)7(2)30-
    15/h4,7-13,15,20-22H,3,5,
    17H2,1-2H3,(H,25,26)(H,27
    ,28)(H,18,23,24)/t7-,8+,9
    -,10-,11+,12-,13-,15-/m1/
    s1;
    KVYJLJOGNUNRJK-HALQBZCBSA-N    		 O=P(OC1OC(C(O)C(N)C1O)C)(O)OP(=O)(O)OCC3
    OC(N2C=C(C(=O)NC2=O)C)CC3O; 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)[CH]
    1O; CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2
    C(CC(O2)N3C=C(C(=O)NC3=O)C)O)O)N)O; C[C@
    @H]1[C@H]([C@@H]([C@H]([C@H](O1)O[P@](=O
    )(O)O[P@@](=O)(O)OC[C@@H]2[C@H](C[C@@H](
    O2)N3C=C(C(=O)NC3=O)C)O)O)N)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)[C@@H]1O    		 [(3R,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl][hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] hydrogen phosphate;
    thymidine-5'-diphosphate-alpha-D-3,6-dideoxy-3-aminoglucose
    36780
    T3R    		 0 C8 H17 N O2 InChI=1S/C8H17NO2/c1-6(2)
    4-5-7(9-3)8(10)11/h6-7,9H
    ,4-5H2,1-3H3,(H,10,11)/t7
    -/m0/s1;
    NEBSZBVQOBTMPC-ZETCQYMHSA-N    		 CC(C)CCC(C(=O)O)NC; CN[C@@H](CCC(C)C)C(O
    )=O; CN[CH](CCC(C)C)C(O)=O; CNC(CCC(C)C)
    C(=O)O; CC(C)CC[C@@H](C(=O)O)NC    		 N,5-dimethyl-L-norleucine
    36781
    T3S
    CHEMBL460910
    DB08596
    ZINC000040864131    		 1 C15 H23 N3 O4 InChI=1S/C15H23N3O4/c1-10
    -8-18(15(21)16-14(10)20)1
    3-7-11(19)12(22-13)9-17-5
    -3-2-4-6-17/h8,11-13,19H,
    2-7,9H2,1H3,(H,16,20,21)/
    t11-,12+,13+/m0/s1;
    GMOUOGHZJCSNOZ-YNEHKIRRSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2
    )CN3CCCCC3)O; CC1=CN([CH]2C[CH](O)[CH](C
    N3CCCCC3)O2)C(=O)NC1=O; O=C1NC(=O)N(C=C1
    C)C2OC(C(O)C2)CN3CCCCC3; CC1=CN([C@H]2C[
    C@H](O)[C@@H](CN3CCCCC3)O2)C(=O)NC1=O; C
    C1=CN(C(=O)NC1=O)C2CC(C(O2)CN3CCCCC3)O    		 5'-deoxy-5'-piperidin-1-ylthymidine
    36782
    T3T
    CHEMBL1340204
    ZINC000000795103    		 2 C14 H14 N2 O2 InChI=1S/C14H14N2O2/c1-2-
    6-16-12(3-1)9-15-8-11-4-5
    -13-14(7-11)18-10-17-13/h
    1-7,15H,8-10H2;
    KZQVJMBMNZMAGV-UHFFFAOYSA-N    		 c1ccnc(c1)CNCc2ccc3c(c2)OCO3; C1Oc2ccc(C
    NCc3ccccn3)cc2O1    		 1-(1,3-benzodioxol-5-yl)-~{N}-(pyridin-2-ylmethyl)methanamine
    36783
    T3U    		 1 C22 H20 Cl N5 O4 S InChI=1S/C22H20ClN5O4S/c1
    -13-16(22(29)27-33(30,31)
    28(2)3)11-17(15-6-7-26-21
    (13)15)14-4-5-18(23)19(10
    -14)32-20-12-24-8-9-25-20
    /h4-12,26H,1-3H3,(H,27,29
    );
    ZCEDSBRRQLSVCI-UHFFFAOYSA-N    		 CN(C)[S](=O)(=O)NC(=O)c1cc(c2ccc(Cl)c(Oc
    3cnccn3)c2)c4cc[nH]c4c1C; Cc1c(cc(c2c1[n
    H]cc2)c3ccc(c(c3)Oc4cnccn4)Cl)C(=O)NS(=O
    )(=O)N(C)C    		 4-(4-chloranyl-3-pyrazin-2-yloxy-phenyl)-~{N}-(dimethylsulfamoyl)-7-methyl-1~{H}-indole-6-carboxamide
    36784
    T3V    		 1 C12 H15 F N2 O3 S InChI=1S/C12H15FN2O3S/c1-
    10(16)14-6-8-15(9-7-14)19
    (17,18)12-5-3-2-4-11(12)1
    3/h2-5H,6-9H2,1H3;
    IMFVSIUUYBHKNQ-UHFFFAOYSA-N    		 N2(CCN(S(c1ccccc1F)(=O)=O)CC2)C(=O)C; CC
    (=O)N1CCN(CC1)[S](=O)(=O)c2ccccc2F; CC(=
    O)N1CCN(CC1)S(=O)(=O)c2ccccc2F    		 1-{4-[(2-fluorophenyl)sulfonyl]piperazin-1-yl}ethan-1-one
    36785
    T3W    		 2 C12 H8 I N3 O InChI=1S/C12H8IN3O/c13-9-
    3-1-8(2-4-9)10-7-16-11(15
    -10)5-6-14-12(16)17/h1-4,
    6-7H,5H2;
    JYLKLWHWBQXQPC-UHFFFAOYSA-N    		 c1cc(ccc1c2cn3c(n2)CC=NC3=O)I; Ic1ccc(cc
    1)c2cn3C(=O)N=CCc3n2    		 2-(4-iodophenyl)-8~{H}-imidazo[1,2-c]pyrimidin-5-one
    36786
    T3X
    CHEMBL2316582
    DB16185
    ZINC000095594040    		 6 C29 H27 F3 N6 O InChI=1S/C29H27F3N6O/c1-1
    9-3-5-22(14-21(19)6-4-20-
    13-24-17-34-36-27(24)33-1
    6-20)28(39)35-25-8-7-23(2
    6(15-25)29(30,31)32)18-38
    -11-9-37(2)10-12-38/h3,5,
    7-8,13-17H,9-12,18H2,1-2H
    3,(H,35,39)(H,33,34,36);
    TZKBVRDEOITLRB-UHFFFAOYSA-N    		 Cc1ccc(cc1C#Cc2cc3cn[nH]c3nc2)C(=O)Nc4cc
    c(c(c4)C(F)(F)F)CN5CCN(CC5)C; CN1CCN(CC1
    )Cc2ccc(NC(=O)c3ccc(C)c(c3)C#Cc4cnc5[nH]
    ncc5c4)cc2C(F)(F)F; FC(F)(F)c1cc(ccc1CN1
    CCN(C)CC1)NC(=O)c1cc(C#Cc2cc3cn[NH]c3nc2
    )c(C)cc1    		 4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}-3-[(1H-pyrazolo[3,4-b]pyridin-5-yl)ethynyl]benzamide
    36787
    T3Y
    CHEMBL1092710
    ZINC000095537394    		 35 C28 H24 O16 S4 InChI=1S/C28H24O16S4/c29-
    25-13-1-14-6-22(46(36,37)
    38)8-16(26(14)30)3-18-10-
    24(48(42,43)44)12-20(28(1
    8)32)4-19-11-23(47(39,40)
    41)9-17(27(19)31)2-15(25)
    7-21(5-13)45(33,34)35/h5-
    12,29-32H,1-4H2,(H,33,34,
    35)(H,36,37,38)(H,39,40,4
    1)(H,42,43,44);
    JFYBCAFLVNKHHG-UHFFFAOYSA-N    		 c1c(cc2c(c1Cc3cc(cc(c3O)Cc4cc(cc(c4O)Cc5
    cc(cc(c5O)C2)S(=O)(=O)O)S(=O)(=O)O)S(=O)
    (=O)O)O)S(=O)(=O)O; Oc1c2Cc3cc(cc(Cc4cc(
    cc(Cc5cc(cc(Cc1cc(c2)[S](O)(=O)=O)c5O)[S
    ](O)(=O)=O)c4O)[S](O)(=O)=O)c3O)[S](O)(=
    O)=O; O=S(=O)(O)c1cc5c(O)c(c1)Cc2c(O)c(c
    c(c2)S(=O)(=O)O)Cc3c(O)c(cc(c3)S(=O)(=O)
    O)Cc4cc(cc(c4O)C5)S(=O)(=O)O    		 25,26,27,28-tetrahydroxypentacyclo[19.3.1.1~3,7~.1~9,13~.1~15,19~]octacosa-1(25),3(28),4,6,9(27),10,12,15(26),16,18,21,23-dodecaene-5,11,17,23-tetrasulfonic acid;
    5,11,17,23-tetra-sulphonato-calix[4]arene-25,26,27,28-tetrol
    36788
    T3Z
    ZINC000025773506    		 2 C12 H16 N2 O InChI=1S/C12H16N2O/c1-8-4
    -3-5-11(13-8)12(15)14-9(2
    )10-6-7-10/h3-5,9-10H,6-7
    H2,1-2H3,(H,14,15)/t9-/m1
    /s1;
    HZPLHNFJXLSHCY-SECBINFHSA-N    		 C[C@@H](NC(=O)c1cccc(C)n1)C2CC2; Cc1cccc
    (n1)C(=O)N[C@H](C)C2CC2; Cc1cccc(n1)C(=O
    )NC(C)C2CC2; C[CH](NC(=O)c1cccc(C)n1)C2C
    C2    		 (R)-N-(1-cyclopropylethyl)-6-methylpicolinamide;
    ~{N}-[(1~{R})-1-cyclopropylethyl]-6-methyl-pyridine-2-carboxamide
    36789
    T40
    CHEMBL3764967
    ZINC000204955815    		 1 C21 H23 N3 O InChI=1S/C21H23N3O/c1-15-
    3-2-4-18-19(15)13-20(23-2
    1(18)25)17-7-5-16(6-8-17)
    14-24-11-9-22-10-12-24/h2
    -8,13,22H,9-12,14H2,1H3,(
    H,23,25);
    ZZCWXOKQTXSKMI-UHFFFAOYSA-N    		 Cc1cccc2C(=O)NC(=Cc12)c3ccc(CN4CCNCC4)cc
    3; O=C1c4cccc(c4C=C(N1)c2ccc(cc2)CN3CCNC
    C3)C; Cc1cccc2c1C=C(NC2=O)c3ccc(cc3)CN4C
    CNCC4    		 5-methyl-3-[4-(piperazin-1-ylmethyl)phenyl]isoquinolin-1(2H)-one
    36790
    T41
    ZINC000058638671    		 0 C11 H17 N2 O9 P InChI=1S/C11H17N2O9P/c1-5
    -3-13(11(16)12-9(5)15)10-
    8(20-2)7(14)6(22-10)4-21-
    23(17,18)19/h3,6-8,10,14H
    ,4H2,1-2H3,(H,12,15,16)(H
    2,17,18,19)/t6-,7-,8+,10-
    /m1/s1;
    AMKCISYJIZUJJQ-BDNRQGISSA-N    		 CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@
    H](O2)COP(=O)(O)O)O)OC; CO[CH]1[CH](O)[C
    H](CO[P](O)(O)=O)O[CH]1N2C=C(C)C(=O)NC2=
    O; CC1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(
    O)O)O)OC; CO[C@H]1[C@H](O)[C@@H](CO[P](O
    )(O)=O)O[C@H]1N2C=C(C)C(=O)NC2=O; N1(C(N
    C(C(C)=C1)=O)=O)C2C(OC)C(C(O2)COP(=O)(O)
    O)O    		 1-(2-O-METHYL-BETA-D-ARABINOFURANOSYL)THYMIDINE 5'-MONOPHOSPHATE
    36791
    T42
    ZINC000195751069    		 1 C30 H39 B N4 O7 InChI=1S/C30H39BN4O7/c1-4
    1-19-9-15-25(31(39)40)32-
    28(36)24-14-8-16-35(24)29
    (37)27(33-30(38)34-17-20-
    42-21-18-34)26(22-10-4-2-
    5-11-22)23-12-6-3-7-13-23
    /h2-8,10-14,16,25-27,30,3
    3,38-40H,9,15,17-21H2,1H3
    ,(H,32,36)/t25-,27+,30-/m
    0/s1;
    DTJORIMAIDQZOF-NSROOHRNSA-N    		 COCCC[C@H](NC(=O)c1cccn1C(=O)[C@H](N[C@H
    ](O)N2CCOCC2)C(c3ccccc3)c4ccccc4)B(O)O;
    B([C@H](CCCOC)NC(=O)c1cccn1C(=O)[C@@H](C
    (c2ccccc2)c3ccccc3)N[C@@H](N4CCOCC4)O)(O
    )O; B(C(CCCOC)NC(=O)c1cccn1C(=O)C(C(c2cc
    ccc2)c3ccccc3)NC(N4CCOCC4)O)(O)O; O=C(NC
    (B(O)O)CCCOC)c1cccn1C(=O)C(NC(O)N2CCOCC2
    )C(c3ccccc3)c4ccccc4; COCCC[CH](NC(=O)c1
    cccn1C(=O)[CH](N[CH](O)N2CCOCC2)C(c3cccc
    c3)c4ccccc4)B(O)O    		 MORPHOLINO-DIPHENYLALANINE-METHOXYPROPYLBORONIC ACID
    36792
    T43    		 1 C30 H35 F4 N5 O4 S2 InChI=1S/C30H35F4N5O4S2/c
    1-28(2,3)22(38-27(43)30(3
    2,33)34)26(42)39-12-14-18
    (29(14,4)5)20(39)24(44)36
    -16(11-13-9-10-35-23(13)4
    1)21(40)25-37-19-15(31)7-
    6-8-17(19)45-25/h6-8,13-1
    4,16,18,20,22H,9-12H2,1-5
    H3,(H,35,41)(H,36,44)(H,3
    8,43)/t13-,14-,16-,18-,20
    -,22+/m0/s1;
    GDKLDALGJZVEKT-MCUUEWDYSA-N    		 CC(C)(C)[CH](NC(=O)C(F)(F)F)C(=O)N1C[CH]
    2[CH]([CH]1C(=S)N[CH](C[CH]3CCNC3=O)C(=O
    )c4sc5cccc(F)c5n4)C2(C)C; CC1([C@@H]2[C@
    H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)
    C(F)(F)F)C(=S)N[C@@H](C[C@@H]3CCNC3=O)C(
    =O)c4nc5c(cccc5s4)F)C; CC(C)(C)[C@H](NC(
    =O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C
    (=S)N[C@@H](C[C@@H]3CCNC3=O)C(=O)c4sc5cc
    cc(F)c5n4)C2(C)C; FC(F)(F)C(=O)NC(C(=O)N
    1CC2C(C1C(=S)NC(CC1CCNC1=O)C(=O)c1nc3c(F
    )cccc3s1)C2(C)C)C(C)(C)C; CC1(C2C1C(N(C2
    )C(=O)C(C(C)(C)C)NC(=O)C(F)(F)F)C(=S)NC(
    CC3CCNC3=O)C(=O)c4nc5c(cccc5s4)F)C    		 2,2,2-trifluoro-N-{(2S)-1-[(1R,2S,5S)-2-({(2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}carbamothioyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl}acetamide
    36793
    T44
    CHEMBL1624
    DB00451
    ZINC000003830993    		 56 C15 H11 I4 N O4 InChI=1S/C15H11I4NO4/c16-
    8-4-7(5-9(17)13(8)21)24-1
    4-10(18)1-6(2-11(14)19)3-
    12(20)15(22)23/h1-2,4-5,1
    2,21H,3,20H2,(H,22,23)/t1
    2-/m0/s1;
    XUIIKFGFIJCVMT-LBPRGKRZSA-N    		 c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)C[C@@H
    ](C(=O)O)N; N[CH](Cc1cc(I)c(Oc2cc(I)c(O)
    c(I)c2)c(I)c1)C(O)=O; O=C(O)C(N)Cc2cc(I)
    c(Oc1cc(I)c(O)c(I)c1)c(I)c2; N[C@@H](Cc1
    cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(O)=O;
    c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(C(
    =O)O)N    		 3,5,3',5'-TETRAIODO-L-THYRONINE
    36794
    T45
    ZINC000016052238    		 0 C4 H5 N3 O2 InChI=1S/C4H5N3O2/c1-9-4(
    8)3-2-5-7-6-3/h2H,1H3,(H,
    5,6,7);
    FZXQUCUWEZQIHL-UHFFFAOYSA-N    		 COC(=O)c1cn[nH]n1; O=C(OC)c1nnnc1 METHYL 2H-1,2,3-TRIAZOLE-4-CARBOXYLATE
    36795
    T46
    ZINC000018206939    		 6 C16 H24 N2 O15 P2 InChI=1S/C16H24N2O15P2/c1
    -6-4-18(16(24)17-14(6)23)
    10-3-8(19)9(31-10)5-29-34
    (25,26)33-35(27,28)32-15-
    13(22)12(21)11(20)7(2)30-
    15/h4,7-10,12-13,15,19,21
    -22H,3,5H2,1-2H3,(H,25,26
    )(H,27,28)(H,17,23,24)/t7
    -,8+,9-,10-,12+,13-,15-/m
    1/s1;
    PSXWNITXWWECNY-UCBTUHGZSA-N    		 CC1C(=O)C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2C
    (CC(O2)N3C=C(C(=O)NC3=O)C)O)O)O; O=C1C(=
    CN(C(=O)N1)C2OC(C(O)C2)COP(=O)(OP(=O)(OC
    3OC(C(=O)C(O)C3O)C)O)O)C; 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](O)C1=O;
    C[C@@H]1C(=O)[C@@H]([C@H]([C@H](O1)OP(=O
    )(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N
    3C=C(C(=O)NC3=O)C)O)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](
    O)C1=O    		 dTDP-4-keto-6-deoxyglucose
    36796
    T47    		 1 C13 H17 Cl N2 O InChI=1S/C13H17ClN2O/c1-1
    1(17)16-7-5-15(6-8-16)10-
    12-3-2-4-13(14)9-12/h2-4,
    9H,5-8,10H2,1H3;
    OACABXAYQRNFDV-UHFFFAOYSA-N    		 CC(=O)N1CCN(CC1)Cc2cccc(c2)Cl; N1(CCN(C(
    C)=O)CC1)Cc2cccc(c2)Cl; CC(=O)N1CCN(CC1)
    Cc2cccc(Cl)c2    		 1-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}ethan-1-one
    36797
    T48
    ZINC000058638673    		 0 C11 H17 N2 O8 P InChI=1S/C11H17N2O8P/c1-5
    -3-13(11(17)12-10(5)16)7-
    2-8(14)6(9(7)15)4-21-22(1
    8,19)20/h3,6-9,14-15H,2,4
    H2,1H3,(H,12,16,17)(H2,18
    ,19,20)/t6-,7+,8+,9+/m1/s
    1;
    XBCGTBYCRNQMDB-XGEHTFHBSA-N    		 O=P(O)(O)OCC2C(O)C(N1C=C(C(=O)NC1=O)C)CC
    2O; CC1=CN([C@H]2C[C@H](O)[C@@H](CO[P](O
    )(O)=O)[C@@H]2O)C(=O)NC1=O; CC1=CN(C(=O)
    NC1=O)[C@H]2C[C@@H]([C@H]([C@@H]2O)COP(=
    O)(O)O)O; CC1=CN(C(=O)NC1=O)C2CC(C(C2O)C
    OP(=O)(O)O)O; CC1=CN([CH]2C[CH](O)[CH](C
    O[P](O)(O)=O)[CH]2O)C(=O)NC1=O    		 6'-ALPHA-HYDROXY CARBOCYCLIC THYMIDINE 5'-MONOPHOSPHATE
    36798
    T49    		 0 C10 H15 N2 O7 P S InChI=1S/C10H15N2O7PS/c1-
    5-3-12(10(15)11-9(5)14)8-
    2-6(13)7(21-8)4-19-20(16,
    17)18/h3,6-8,13H,2,4H2,1H
    3,(H,11,14,15)(H2,16,17,1
    8)/t6-,7+,8+/m0/s1;
    VXWYIYUPUKWYJB-XLPZGREQSA-N    		 O=C1NC(=O)N(C=C1C)C2SC(C(O)C2)COP(=O)(O)
    O; CC1=CN(C(=O)NC1=O)C2CC(C(S2)COP(=O)(O
    )O)O; CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C
    @H](S2)COP(=O)(O)O)O; CC1=CN([CH]2C[CH](
    O)[CH](CO[P](O)(O)=O)S2)C(=O)NC1=O; CC1=
    CN([C@H]2C[C@H](O)[C@@H](CO[P](O)(O)=O)S
    2)C(=O)NC1=O    		 S4'-2'DEOXYTHYMIDINE 5'-MONOPHOSPHATE
    36799
    T4A
    CHEMBL549748
    DB01751
    ZINC000008681598    		 7 C14 H8 I4 O4 InChI=1S/C14H8I4O4/c15-8-
    4-7(5-9(16)13(8)21)22-14-
    10(17)1-6(2-11(14)18)3-12
    (19)20/h1-2,4-5,21H,3H2,(
    H,19,20);
    PPJYSSNKSXAVDB-UHFFFAOYSA-N    		 c1c(cc(c(c1I)Oc2cc(c(c(c2)I)O)I)I)CC(=O)
    O; OC(=O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(
    I)c1; Ic2cc(Oc1c(I)cc(cc1I)CC(=O)O)cc(I)
    c2O    		 3,3',5,5'-TETRAIODOTHYROACETIC ACID
    36800
    T4B
    CHEMBL247920
    ZINC000001549397    		 5 C31 H26 N2 O3 InChI=1S/C31H26N2O3/c1-2-
    27-30(22-12-5-3-6-13-22)3
    1(23-14-7-4-8-15-23)32-33
    (27)28-19-10-9-18-26(28)2
    4-16-11-17-25(20-24)36-21
    -29(34)35/h3-20H,2,21H2,1
    H3,(H,34,35);
    SJRVJRYZAQYCEE-UHFFFAOYSA-N    		 CCc1c(c(nn1c2ccccc2c3cccc(c3)OCC(=O)O)c4
    ccccc4)c5ccccc5; CCc1n(nc(c2ccccc2)c1c3c
    cccc3)c4ccccc4c5cccc(OCC(O)=O)c5; O=C(O)
    COc5cccc(c1ccccc1n2nc(c(c2CC)c3ccccc3)c4
    ccccc4)c5    		 ((2'-(5-ETHYL-3,4-DIPHENYL-1H-PYRAZOL-1-YL)-3-BIPHENYLYL)OXY)ACETIC ACID
    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).
  • 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).

    • yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218