Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only
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 ●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 ";".

    • << < 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 > >>
    Go to page
    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    42401
    WZV
    ZINC000095920556    		 6 C20 H20 F3 N5 O3 InChI=1S/C20H20F3N5O3/c1-
    19(9-16(29)28(2)18(24)27-
    19)12-4-3-5-13(8-12)26-17
    (30)15-7-6-14(10-25-15)31
    -11-20(21,22)23/h3-8,10H,
    9,11H2,1-2H3,(H2,24,27)(H
    ,26,30)/t19-/m0/s1;
    ZJFIBYCNZHIVEL-IBGZPJMESA-N    		 CN1C(=N[C](C)(CC1=O)c2cccc(NC(=O)c3ccc(O
    CC(F)(F)F)cn3)c2)N; CN1C(=N[C@@](C)(CC1=
    O)c2cccc(NC(=O)c3ccc(OCC(F)(F)F)cn3)c2)N
    ; O=C3N(C(=NC(c2cccc(NC(=O)c1ncc(OCC(F)(
    F)F)cc1)c2)(C)C3)N)C; C[C@]1(CC(=O)N(C(=
    N1)N)C)c2cccc(c2)NC(=O)c3ccc(cn3)OCC(F)(
    F)F; CC1(CC(=O)N(C(=N1)N)C)c2cccc(c2)NC(
    =O)c3ccc(cn3)OCC(F)(F)F    		 5-(2,2,2-Trifluoro-ethoxy)-pyridine-2-carboxylic acid [3-((S)-2-amino-1,4-dimethyl-6-oxo-1,4,5,6-tetrahydro-pyrimidin-4-yl)-phenyl]-amide
    42402
    WZW    		 0 C23 H30 N13 O13 P2 InChI=1S/C23H30N13O13P2/c
    24-16-10-17(28-5-27-16)33
    (6-29-10)20-14(39)12(37)8
    (48-20)3-46-50(42,43)35-1
    -2-36(23(35)26)51(44,45)4
    7-4-9-13(38)15(40)21(49-9
    )34-7-30-11-18(34)31-22(2
    5)32-19(11)41/h1-2,5-9,12
    -15,20-21,37-40H,3-4,26H2
    ,(H,42,43)(H,44,45)(H2,24
    ,27,28)(H3,25,31,32,41)/t
    8-,9-,12-,13-,14-,15-,20-
    ,21-/m1/s1;
    UTMQQHPBLGAUQK-NAGRZYTCSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)([N]
    4=C(N(C=C4)P(=O)(O)OCC5C(C(C(O5)n6cnc7c6
    N=C(NC7=O)N)O)O)N)O)O)O)N; c1nc(c2c(n1)n
    (cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O
    )([N]4=C(N(C=C4)P(=O)(O)OC[C@@H]5[C@H]([
    C@H]([C@@H](O5)n6cnc7c6N=C(NC7=O)N)O)O)N
    )O)O)O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH
    ](CO[P](O)(=O)n4cc[n](c4N)[P](O)(=O)OC[C
    H]5O[CH]([CH](O)[CH]5O)n6cnc7c(N)ncnc67)
    [CH](O)[CH]3O; NC1=Nc2n(cnc2C(=O)N1)[C@@
    H]3O[C@H](CO[P](O)(=O)n4cc[n](c4N)[P](O)
    (=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O)n6cn
    c7c(N)ncnc67)[C@@H](O)[C@H]3O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[2-azanyl-3-[[(2~{R},3~{S},4~{R},5~{R})-5-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]imidazol-1-yl]phosphinic acid
    42403
    WZX    		 1 C12 H14 N2 O3 InChI=1S/C12H14N2O3/c1-2-
    17-12(16)8-14-7-11(15)13-
    9-5-3-4-6-10(9)14/h3-6H,2
    ,7-8H2,1H3,(H,13,15);
    VDWCBOWYLRLNMN-UHFFFAOYSA-N    		 CCOC(=O)CN1CC(=O)Nc2ccccc12; CCOC(=O)CN1
    CC(=O)Nc2c1cccc2    		 ethyl 2-(3-oxidanylidene-2,4-dihydroquinoxalin-1-yl)ethanoate
    42404
    WZY
    ZINC000001566885    		 9 C9 H12 N2 O2 InChI=1S/C9H12N2O2/c1-13-
    8-4-2-7(3-5-8)11-9(12)6-1
    0/h2-5H,6,10H2,1H3,(H,11,
    12);
    MAVJTZKUNOKGPF-UHFFFAOYSA-N    		 COc1ccc(cc1)NC(=O)CN; N(c1ccc(cc1)OC)C(C
    N)=O; COc1ccc(NC(=O)CN)cc1    		 N-(4-methoxyphenyl)glycinamide
    42405
    WZZ
    CHEMBL5276678    		 1 C17 H23 N5 O2 InChI=1S/C17H23N5O2/c1-11
    (2)19-17(23)24-13-7-6-12(
    9-13)14-10-16(22-21-14)20
    -15-5-3-4-8-18-15/h3-5,8,
    10-13H,6-7,9H2,1-2H3,(H,1
    9,23)(H2,18,20,21,22)/t12
    -,13+/m0/s1;
    RNCRMJAZEFHCPK-QWHCGFSZSA-N    		 CC(C)NC(=O)O[CH]1CC[CH](C1)c2[nH]nc(Nc3c
    cccn3)c2; CC(C)NC(=O)O[C@@H]1CC[C@@H](C1
    )c2cc(n[nH]2)Nc3ccccn3; CC(C)NC(=O)OC1CC
    C(C1)c2cc(n[nH]2)Nc3ccccn3; CC(C)NC(=O)O
    [C@@H]1CC[C@@H](C1)c2[nH]nc(Nc3ccccn3)c2
    ; CC(C)NC(=O)OC1CCC(C1)c1cc(Nc2ncccc2)n[
    NH]1    		 (1R,3S)-3-{3-[(pyridin-2-yl)amino]-1H-pyrazol-5-yl}cyclopentyl propan-2-ylcarbamate
    42406
    X    		 0 C27 H27 N5 O14 P InChI=1S/C27H26N5O14P/c1-
    41-11-5-12-17(21-16(11)8-
    2-3-9(33)15(8)25(37)45-21
    )18-20(35)24(46-26(18)44-
    12)32-7-31(22-19(32)23(36
    )30-27(28)29-22)14-4-10(3
    4)13(43-14)6-42-47(38,39)
    40/h5,7,10,13-14,18,20,24
    ,26,34-35H,2-4,6H2,1H3,(H
    4-,28,29,30,36,38,39,40)/
    p+1/t10-,13+,14+,18+,20+,
    24+,26-/m0/s1;
    OBYKYKOLZOZQPE-MHRKVAGWSA-O    		 COc1cc2O[C@H]3O[C@H]([C@H](O)[C@H]3c2c4O
    C(=O)C5=C(CCC5=O)c14)[n+]6cn([C@H]7C[C@H
    ](O)[C@@H](CO[P](O)(O)=O)O7)c8N=C(N)NC(=
    O)c68; P(=O)(O)(O)OCC1OC(CC1O)n2c[n+](c3
    C(=O)NC(N)=Nc23)C8OC7Oc6cc(c5C=4CCC(=O)C
    =4C(Oc5c6C7C8O)=O)OC; COc1cc2O[CH]3O[CH]
    ([CH](O)[CH]3c2c4OC(=O)C5=C(CCC5=O)c14)[
    n+]6cn([CH]7C[CH](O)[CH](CO[P](O)(O)=O)O
    7)c8N=C(N)NC(=O)c68; COc1cc2c(c3c1C4=C(C
    (=O)CC4)C(=O)O3)C5C(C(OC5O2)[n+]6cn(c7c6
    C(=O)NC(=N7)N)C8CC(C(O8)COP(=O)(O)O)O)O;
    COc1cc2c(c3c1C4=C(C(=O)CC4)C(=O)O3)[C@@
    H]5[C@H]([C@@H](O[C@@H]5O2)[n+]6cn(c7c6C
    (=O)NC(=N7)N)[C@H]8C[C@@H]([C@H](O8)COP(
    =O)(O)O)O)O    		 2'-DEOXY-N7-(8,9-DIHYDRO-9-HYDROXY-10-DEHYDROXY-AFLATOXIN)GUANOSINE MONOPHOSPHATE
    42407
    X00
    ZINC000231558080    		 2 C44 H58 N4 O3 S2 Si2 InChI=1S/C44H58N4O3S2Si2/
    c1-52-39-23-37(43(49)47-1
    7-13-33(14-18-47)35-11-7-
    9-31(21-35)29-45)25-41(27
    -39)54(3,4)51-55(5,6)42-2
    6-38(24-40(28-42)53-2)44(
    50)48-19-15-34(16-20-48)3
    6-12-8-10-32(22-36)30-46/
    h7-12,21-28,33-34H,13-20,
    29-30,45-46H2,1-6H3;
    MOGPKFKDWOMWNP-UHFFFAOYSA-N    		 C[Si](C)(c1cc(cc(c1)SC)C(=O)N2CCC(CC2)c3
    cccc(c3)CN)O[Si](C)(C)c4cc(cc(c4)SC)C(=O
    )N5CCC(CC5)c6cccc(c6)CN; CSc1cc(cc(c1)[S
    i](C)(C)O[Si](C)(C)c2cc(SC)cc(c2)C(=O)N3
    CCC(CC3)c4cccc(CN)c4)C(=O)N5CCC(CC5)c6cc
    cc(CN)c6; O=C(c1cc(cc(SC)c1)[Si](O[Si](c
    4cc(C(=O)N3CCC(c2cccc(c2)CN)CC3)cc(SC)c4
    )(C)C)(C)C)N6CCC(c5cccc(c5)CN)CC6    		 {(1,1,3,3-tetramethyldisiloxane-1,3-diyl)bis[5-(methylsulfanyl)benzene-3,1-diyl]}bis({4-[3-(aminomethyl)phenyl]piperidin-1-yl}methanone)
    42408
    X01
    ZINC000095921353    		 1 C10 H7 N5 O InChI=1S/C10H7N5O/c11-4-6
    -1-2-8(16)7(3-6)9-13-5-14
    -10(12)15-9/h1-3,5,16H,(H
    2,12,13,14,15);
    ATWKNNOBDMPYCY-UHFFFAOYSA-N    		 Nc1ncnc(n1)c2cc(ccc2O)C#N; N#Cc1cc(c(O)c
    c1)c2ncnc(n2)N; c1cc(c(cc1C#N)c2ncnc(n2)
    N)O    		 3-(4-amino-1,3,5-triazin-2-yl)-4-hydroxybenzonitrile
    42409
    X02
    CHEMBL2377862
    ZINC000001817699    		 1 C13 H13 N3 O S InChI=1S/C13H13N3OS/c1-2-
    8-15-13-16-12(14)11(18-13
    )10(17)9-6-4-3-5-7-9/h2-7
    H,1,8,14H2,(H,15,16);
    NJWGWVLFRYCKGD-UHFFFAOYSA-N    		 Nc1nc(NCC=C)sc1C(=O)c2ccccc2; C=CCNc1nc(
    c(s1)C(=O)c2ccccc2)N; O=C(c1sc(nc1N)NC/C
    =C)c2ccccc2    		 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](phenyl)methanone
    42410
    X03
    ZINC000008996572    		 1 C13 H22 N4 O InChI=1S/C13H22N4O/c1-4-1
    3(2,3)8-5-6-10-9(7-8)11(1
    7-16-10)12(18)15-14/h8H,4
    -7,14H2,1-3H3,(H,15,18)(H
    ,16,17)/t8-/m1/s1;
    YAHBQFQHOVVECT-MRVPVSSYSA-N    		 CCC(C)(C)C1CCc2c(c(n[nH]2)C(=O)NN)C1; CC
    C(C)(C)[CH]1CCc2[nH]nc(C(=O)NN)c2C1; O=C
    (c1nnc2c1CC(CC2)C(C)(C)CC)NN; CCC(C)(C)[
    C@@H]1CCc2c(c(n[nH]2)C(=O)NN)C1; CCC(C)(
    C)[C@@H]1CCc2[nH]nc(C(=O)NN)c2C1    		 (5R)-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carbohydrazide
    42411
    X04
    ZINC000033821556    		 2 C8 H11 N2 O6 P InChI=1S/C8H11N2O6P/c1-4-
    7(12)5(2-11)6(8(9)10-4)3-
    16-17(13,14)15/h2,12H,3H2
    ,1H3,(H2,9,10)(H2,13,14,1
    5);
    XHTUTGLXZYJZRY-UHFFFAOYSA-N    		 Cc1c(c(c(c(n1)N)COP(=O)(O)O)C=O)O; O=Cc1
    c(O)c(nc(N)c1COP(=O)(O)O)C; Cc1nc(N)c(CO
    [P](O)(O)=O)c(C=O)c1O    		 (2-AMINO-4-FORMYL-5-HYDROXY-6-METHYLPYRIDIN-3-YL)METHYL DIHYDROGEN PHOSPHATE;
    6-AMINO-PYRIDOXAL-5'-PHOSPHATE
    42412
    X05    		 2 C8 H16 N2 O3 InChI=1S/C8H16N2O3/c9-4-3
    -10-2-1-5(11)6(10)8(13)7(
    4)12/h4-8,11-13H,1-3,9H2/
    t4-,5-,6+,7+,8+/m0/s1;
    LKBIVYWSUHFIBP-TVNFTVLESA-N    		 N[CH]1CN2CC[CH](O)[CH]2[CH](O)[CH]1O; C1
    C[N@@]2C[C@@H]([C@H]([C@@H]([C@H]2[C@H]1
    O)O)O)N; OC1CCN2C1C(O)C(O)C(N)C2; C1CN2C
    C(C(C(C2C1O)O)O)N; N[C@H]1CN2CC[C@H](O)[
    C@@H]2[C@@H](O)[C@@H]1O    		 AMINO-CASTANOSPERMINE;
    (1S,6S,7R,8R,8AR)-6-AMINOOCTAHYDROINDOLIZINE-1,7,8-TRIOL
    42413
    X06
    ZINC000000389253    		 1 C9 H8 Cl N5 O InChI=1S/C9H8ClN5O/c10-4-
    1-2-6(16)5(3-4)7-13-8(11)
    15-9(12)14-7/h1-3,16H,(H4
    ,11,12,13,14,15);
    NOWKBXMQKRTOCM-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)c2nc(nc(n2)N)N)O; Clc1cc(c(
    O)cc1)c2nc(nc(n2)N)N; Nc1nc(N)nc(n1)c2cc
    (Cl)ccc2O    		 4-chloro-2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
    42414
    X07
    CHEMBL1530562
    ZINC000004755142    		 1 C13 H12 N4 O3 InChI=1S/C13H12N4O3/c14-1
    3(18)11-6-10(17(19)20)3-4
    -12(11)16-8-9-2-1-5-15-7-
    9/h1-7,16H,8H2,(H2,14,18);
    YGOUPMYBESSSAI-UHFFFAOYSA-N    		 [O-][N+](=O)c2ccc(NCc1cccnc1)c(C(=O)N)c2
    ; c1cc(cnc1)CNc2ccc(cc2C(=O)N)[N+](=O)[O
    -]; NC(=O)c1cc(ccc1NCc2cccnc2)[N+]([O-])
    =O    		 5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    42415
    X08    		 4 C19 H29 N5 O2 S InChI=1S/C19H29N5O2S/c1-1
    3-6-7-14(22-10-13)11-20-8
    -9-21-17(25)5-3-2-4-16-18
    -15(12-27-16)23-19(26)24-
    18/h6-7,10,15-16,18,20H,2
    -5,8-9,11-12H2,1H3,(H,21,
    25)(H2,23,24,26)/t15-,16-
    ,18-/m0/s1;
    OQHGPOCPZMPZKJ-BQFCYCMXSA-N    		 Cc1ccc(CNCCNC(=O)CCCC[CH]2SC[CH]3NC(=O)N
    [CH]23)nc1; Cc1ccc(nc1)CNCCNC(=O)CCCCC2C
    3C(CS2)NC(=O)N3; Cc1ccc(nc1)CNCCNC(=O)CC
    CC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3; Cc1cc
    c(CNCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[
    C@H]23)nc1    		 5-[(3~{a}~{S},4~{S},6~{a}~{R})-2-oxidanylidene-1,3,3~{a},4,6,6~{a}-hexahydrothieno[3,4-d]imidazol-4-yl]-~{N}-[2-[(5-methylpyridin-2-yl)methylamino]ethyl]pentanamide
    42416
    X09    		 2 C8 H16 N2 O3 InChI=1S/C8H16N2O3/c9-3-4
    -7(12)8(13)6-5(11)1-2-10(
    4)6/h4-8,11-13H,1-3,9H2/t
    4-,5+,6-,7-,8-/m1/s1;
    RTYGUSZVNGAYPW-OZRXBMAMSA-N    		 NC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O
    )CCN12; C1CN2C(C(C(C2C1O)O)O)CN; C1C[N@]
    2[C@@H]([C@H]([C@@H]([C@H]2[C@H]1O)O)O)C
    N; OC2C1N(C(C(O)C1O)CN)CC2; NC[CH]1[CH](
    O)[CH](O)[CH]2[CH](O)CCN12    		 AMINO-AUSTRALINE;
    (1R,2R,3R,7S,7AR)-3-(AMINOMETHYL)HEXAHYDRO-1H-PYRROLIZINE-1,2,7-TRIOL
    42417
    X0A
    ZINC000000405424    		 1 C15 H12 Cl N5 O InChI=1S/C15H12ClN5O/c16-
    9-6-7-12(22)11(8-9)13-19-
    14(17)21-15(20-13)18-10-4
    -2-1-3-5-10/h1-8,22H,(H3,
    17,18,19,20,21);
    GLZDHSRHLCFCED-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2nc(nc(n2)N)c3cc(ccc3O)Cl; C
    lc3cc(c1nc(nc(n1)Nc2ccccc2)N)c(O)cc3; Nc
    1nc(Nc2ccccc2)nc(n1)c3cc(Cl)ccc3O    		 2-[4-amino-6-(phenylamino)-1,3,5-triazin-2-yl]-4-chlorophenol
    42418
    X0B
    CHEMBL3342187
    ZINC000098209595    		 2 C31 H29 N5 O3 S2 InChI=1S/C31H29N5O3S2/c32
    -18-19-10-14-22(15-11-19)
    39-16-4-9-27-28(30(37)38)
    34-29(40-27)21-13-12-20-5
    -3-7-24(23(20)17-21)35-36
    -31-33-25-6-1-2-8-26(25)4
    1-31/h1-2,6,8,10-15,17H,3
    -5,7,9,16,18,32H2,(H,33,3
    6)(H,37,38)/b35-24+;
    JKMWZKPAXZBYEH-JWHWKPFMSA-N    		 c1ccc2c(c1)nc(s2)N/N=C/3\CCCc4c3cc(cc4)c
    5nc(c(s5)CCCOc6ccc(cc6)CN)C(=O)O; NCc1cc
    c(OCCCc2sc(nc2C(O)=O)c3ccc4CCC\C(=N/Nc5s
    c6ccccc6n5)c4c3)cc1; O=C(O)c1nc(sc1CCCOc
    2ccc(cc2)CN)c3ccc6c(c3)/C(=N/Nc4nc5ccccc
    5s4)CCC6; c1ccc2c(c1)nc(s2)NN=C3CCCc4c3c
    c(cc4)c5nc(c(s5)CCCOc6ccc(cc6)CN)C(=O)O;
    NCc1ccc(OCCCc2sc(nc2C(O)=O)c3ccc4CCCC(=
    NNc5sc6ccccc6n5)c4c3)cc1    		 5-[3-[4-(aminomethyl)phenoxy]propyl]-2-[(8E)-8-(1,3-benzothiazol-2-ylhydrazinylidene)-6,7-dihydro-5H-naphthalen-2-yl]-1,3-thiazole-4-carboxylic acid
    42419
    X0D
    CHEMBL3125475
    ZINC000098209596    		 2 C26 H28 F2 N2 O4 S InChI=1S/C26H28F2N2O4S/c1
    -4-12-30(26(34)29-23(25(3
    2)33)16-35-15-17(2)3)24(3
    1)20-7-5-6-18(13-20)8-9-1
    9-10-11-21(27)14-22(19)28
    /h5-7,10-11,13-14,17,23H,
    4,12,15-16H2,1-3H3,(H,29,
    34)(H,32,33)/t23-/m0/s1;
    KBNODIQMRDIBMX-QHCPKHFHSA-N    		 CCCN(C(=O)N[CH](CSCC(C)C)C(O)=O)C(=O)c1c
    ccc(c1)C#Cc2ccc(F)cc2F; CCCN(C(=O)c1cccc
    (c1)C#Cc2ccc(cc2F)F)C(=O)NC(CSCC(C)C)C(=
    O)O; CCCN(C(=O)N[C@@H](CSCC(C)C)C(O)=O)C
    (=O)c1cccc(c1)C#Cc2ccc(F)cc2F; Fc2cc(F)c
    cc2C#Cc1cccc(C(=O)N(C(=O)NC(C(=O)O)CSCC(
    C)C)CCC)c1; CCCN(C(=O)c1cccc(c1)C#Cc2ccc
    (cc2F)F)C(=O)N[C@@H](CSCC(C)C)C(=O)O    		 (R)-2-(3-(3-((2,4-DIFLUOROPENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)-3-(ISOBUTYLTHIO) PROPANOIC ACID
    42420
    X0E    		 1 C54 H47 Ir N7 O3 InChI=1S/C24H27N5O3.2C15H
    10N.Ir/c1-24(2,3)32-23(31
    )29-21(14-17-9-12-25-13-1
    0-17)22(30)28-16-18-7-8-2
    0(27-15-18)19-6-4-5-11-26
    -19;2*1-2-6-12(7-3-1)15-1
    1-10-13-8-4-5-9-14(13)16-
    15;/h4-13,15,21H,14,16H2,
    1-3H3,(H,28,30)(H,29,31);
    2*1-6,8-11H;/q;;;+1/t21-;
    ;;/m1.../s1;
    BRIRMWJPBLCYOR-RFCADEKQSA-N    		 CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)NCc1ccc2
    c3ccccn3[Ir+]34(c5ccccc5c5ccc6ccccc6n53)
    (c3ccccc3c3ccc5ccccc5n34)n2c1; CC(C)(C)O
    C(=O)N[C@H](Cc1ccncc1)C(=O)NCC2=C[N]3=C(
    C=C2)C4=CC=CC=[N]4[Ir+]356(c7ccccc7C8=[N
    ]5c9ccccc9C=C8)c1ccccc1C1=CC=C2C=CC=CC2=
    [N]61; CC(C)(C)OC(=O)NC(Cc1ccncc1)C(=O)N
    CC2=C[N]3=C(C=C2)C4=CC=CC=[N]4[Ir+]356(c
    7ccccc7C8=[N]5c9ccccc9C=C8)c1ccccc1C1=CC
    =C2C=CC=CC2=[N]61; CC(C)(C)OC(=O)N[CH](C
    c1ccncc1)C(=O)NCc2ccc(nc2)c3ccccn3.[Ir+]
    (c4ccccc4c5ccc6ccccc6n5)c7ccccc7c8ccc9cc
    ccc9n8; CC(C)(C)OC(=O)N[C@H](Cc1ccncc1)C
    (=O)NCc2ccc(nc2)c3ccccn3.[Ir+](c4ccccc4c
    5ccc6ccccc6n5)c7ccccc7c8ccc9ccccc9n8    		 {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium
    42421
    X0F
    CHEMBL4447209
    ZINC000087529133    		 1 C10 H16 N5 O14 P3 InChI=1S/C10H16N5O14P3/c1
    1-7-4-8(14-10(18)13-7)15(
    2-12-4)9-6(17)5(16)3(27-9
    )1-26-31(22,23)29-32(24,2
    5)28-30(19,20)21/h2-3,5-6
    ,9,16-17H,1H2,(H,22,23)(H
    ,24,25)(H2,19,20,21)(H3,1
    1,13,14,18)/t3-,5-,6-,9-/
    m1/s1;
    DJHOBIUAJLDRDQ-UUOKFMHZSA-N    		 NC1=C2N=CN([C@@H]3O[C@H](CO[P](O)(=O)O[P
    ](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O)C2
    =NC(=O)N1; C1=NC2=C(NC(=O)N=C2N1C3C(C(C(
    O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N;
    O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(N2C=NC
    3=C(N)NC(=O)N=C32)C(O)C1O; C1=NC2=C(NC(=
    O)N=C2N1C3[C@@H]([C@@H]([C@H](O3)COP(=O)
    (O)OP(=O)(O)OP(=O)(O)O)O)O)N; NC1=C2N=CN
    ([CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](
    O)(O)=O)[CH](O)[CH]3O)C2=NC(=O)N1    		 2-oxo-2-hydroadenosine 5'-(tetrahydrogen triphosphate)
    42422
    X0G
    ZINC000040493773    		 5 C10 H15 N3 O2 InChI=1S/C10H15N3O2/c1-2-
    8(1)10-11-9(15-12-10)7-13
    -3-5-14-6-4-13/h8H,1-7H2;
    PAJXOLYFZZURHI-UHFFFAOYSA-N    		 C3N(Cc1nc(no1)C2CC2)CCOC3; C1CC1c2nc(on2
    )CN3CCOCC3; C1CN(CCO1)Cc2onc(n2)C3CC3    		 4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]morpholine
    42423
    X0H    		 1 C12 H11 N O3 InChI=1S/C12H11NO3/c1-16-
    12(15)7-8-6-11(14)13-10-5
    -3-2-4-9(8)10/h2-6H,7H2,1
    H3,(H,13,14);
    KLDVSXHBYSMHNT-UHFFFAOYSA-N    		 COC(=O)CC1=CC(=O)Nc2ccccc12; COC(=O)CC1=
    CC(=O)Nc2c1cccc2    		 methyl 2-(2-oxidanylidene-1~{H}-quinolin-4-yl)ethanoate
    42424
    X0I    		 1 C20 H20 F3 N3 O3 InChI=1S/C20H20F3N3O3/c21
    -15-9-13(10-16(22)17(15)2
    3)11-5-7-12(8-6-11)18(19(
    27)26-29)25-20(28)24-14-3
    -1-2-4-14/h5-10,14,18,29H
    ,1-4H2,(H,26,27)(H2,24,25
    ,28)/t18-/m1/s1;
    XINQPEYJNGXEFY-GOSISDBHSA-N    		 c1cc(ccc1c2cc(c(c(c2)F)F)F)[C@H](C(=O)NO
    )NC(=O)NC3CCCC3; O=C(NC(c1ccc(cc1)c1cc(F
    )c(F)c(F)c1)C(=O)NO)NC1CCCC1; c1cc(ccc1c
    2cc(c(c(c2)F)F)F)C(C(=O)NO)NC(=O)NC3CCCC
    3; ONC(=O)[C@H](NC(=O)NC1CCCC1)c2ccc(cc2
    )c3cc(F)c(F)c(F)c3; ONC(=O)[CH](NC(=O)NC
    1CCCC1)c2ccc(cc2)c3cc(F)c(F)c(F)c3    		 (2R)-2-(cyclopentylcarbamamido)-N-hydroxy-2-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)acetamide
    42425
    X0J
    CHEMBL1236741
    ZINC000098209597    		 2 C42 H46 N6 O5 S2 InChI=1S/C42H46N6O5S2/c1-
    45(2)23-22-36(31-54-38-14
    -7-4-8-15-38)43-40-21-20-
    39(29-41(40)48(50)51)55(5
    2,53)44-42(49)34-16-18-37
    (19-17-34)47-26-24-46(25-
    27-47)30-32-10-9-13-35(28
    -32)33-11-5-3-6-12-33/h3-
    21,28-29,36,43H,22-27,30-
    31H2,1-2H3,(H,44,49)/t36-
    /m1/s1;
    YVZYKXDSCCZVEP-PSXMRANNSA-N    		 CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[N+](=
    O)[O-])S(=O)(=O)NC(=O)c3ccc(cc3)N4CCN(CC
    4)Cc5cccc(c5)c6ccccc6; [O-][N+](=O)c2cc(
    ccc2NC(CCN(C)C)CSc1ccccc1)S(=O)(=O)NC(=O
    )c6ccc(N5CCN(Cc4cc(c3ccccc3)ccc4)CC5)cc6
    ; CN(C)CC[CH](CSc1ccccc1)Nc2ccc(cc2[N+](
    [O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N4CCN
    (CC4)Cc5cccc(c5)c6ccccc6; CN(C)CCC(CSc1c
    cccc1)Nc2ccc(cc2[N+](=O)[O-])S(=O)(=O)NC
    (=O)c3ccc(cc3)N4CCN(CC4)Cc5cccc(c5)c6ccc
    cc6; CN(C)CC[C@H](CSc1ccccc1)Nc2ccc(cc2[
    N+]([O-])=O)[S](=O)(=O)NC(=O)c3ccc(cc3)N
    4CCN(CC4)Cc5cccc(c5)c6ccccc6    		 4-[4-(biphenyl-3-ylmethyl)piperazin-1-yl]-N-{[4-({(1R)-3-(dimethylamino)-1-[(phenylsulfanyl)methyl]propyl}amino)-3-nitrophenyl]sulfonyl}benzamide
    42426
    X0K    		 0 C28 H23 O5 P InChI=1S/C28H23O5P/c29-25
    (18-33-34(30)31)17-32-16-
    20-6-4-19(5-7-20)8-9-21-1
    0-11-24-13-12-22-2-1-3-23
    -14-15-26(21)28(24)27(22)
    23/h1-7,10-15,25,29-31H,1
    6-18H2/t25-/m0/s1;
    XBSOHNNZYGCRHJ-VWLOTQADSA-N    		 c1cc2ccc3ccc(c4c3c2c(c1)cc4)C#Cc5ccc(cc5
    )COC[C@@H](COP(O)O)O; c1cc2ccc3ccc(c4c3c
    2c(c1)cc4)C#Cc5ccc(cc5)COCC(COP(O)O)O; O
    [CH](COCc1ccc(cc1)C#Cc2ccc3ccc4cccc5ccc2
    c3c45)COP(O)O; O[C@@H](COCc1ccc(cc1)C#Cc
    2ccc3ccc4cccc5ccc2c3c45)COP(O)O    		 [(2~{S})-2-oxidanyl-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propyl] dihydrogen phosphite
    42427
    X0L    		 1 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c1-11
    -6-8-12(9-7-11)10-18-14-5
    -3-2-4-13(14)17-15(19)16(
    18)20/h2-9H,10H2,1H3,(H,1
    7,19);
    CDBRNCZLZWKJSM-UHFFFAOYSA-N    		 Cc1ccc(CN2C(=O)C(=O)Nc3ccccc23)cc1; Cc1c
    cc(cc1)CN2c3ccccc3NC(=O)C2=O    		 4-[(4-methylphenyl)methyl]-1~{H}-quinoxaline-2,3-dione
    42428
    X0M
    ZINC000019274805    		 2 C11 H14 N2 O InChI=1S/C11H14N2O/c1-8(1
    4)13-10-6-9-4-2-3-5-11(9)
    12-7-10/h2-5,10,12H,6-7H2
    ,1H3,(H,13,14)/t10-/m0/s1;
    HCEIEGOMGWEGOJ-JTQLQIEISA-N    		 CC(=O)NC1Cc2ccccc2NC1; CC(=O)N[C@@H]1CNc
    2ccccc2C1; c2c1CC(CNc1ccc2)NC(C)=O; CC(=
    O)N[CH]1CNc2ccccc2C1; CC(=O)N[C@H]1Cc2cc
    ccc2NC1    		 N-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]acetamide
    42429
    X0O    		 2 C10 H18 N3 O14 P3 InChI=1S/C10H18N3O14P3/c1
    -13-2-4(9(11)12-10(13)16)
    8-7(15)6(14)5(25-8)3-24-2
    9(20,21)27-30(22,23)26-28
    (17,18)19/h2,5-8,14-15H,3
    H2,1H3,(H,20,21)(H,22,23)
    (H2,11,12,16)(H2,17,18,19
    )/t5-,6-,7-,8+/m1/s1;
    JCPRKVWIOJLDIF-XUTVFYLZSA-N    		 CN1C=C(C(=NC1=O)N)[C@H]2[C@@H]([C@@H]([C
    @H](O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O
    ; CN1C=C([C@@H]2O[C@H](CO[P](O)(=O)O[P](
    O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]2O)C(=N
    C1=O)N; CN1C=C([CH]2O[CH](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]2O)C(=N
    C1=O)N; CN1C=C(C(=NC1=O)N)C2C(C(C(O2)COP
    (=O)(O)OP(=O)(O)OP(=O)(O)O)O)O    		 [[(2~{R},3~{S},4~{R},5~{S})-5-(4-azanyl-1-methyl-2-oxidanylidene-pyrimidin-5-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate
    42430
    X0P
    ZINC000095921393    		 4 C30 H30 N2 O5 InChI=1S/C30H30N2O5/c1-32
    (18-23-9-6-10-27(37-3)28(
    23)30(34)35)19-24-15-21-7
    -4-5-8-22(21)16-26(24)29(
    33)31-17-20-11-13-25(36-2
    )14-12-20/h4-16H,17-19H2,
    1-3H3,(H,31,33)(H,34,35);
    CVSZNTHCTXGQIY-UHFFFAOYSA-N    		 COc1ccc(CNC(=O)c2cc3ccccc3cc2CN(C)Cc4ccc
    c(OC)c4C(O)=O)cc1; CN(Cc1cccc(c1C(=O)O)O
    C)Cc2cc3ccccc3cc2C(=O)NCc4ccc(cc4)OC; O=
    C(NCc1ccc(OC)cc1)c2cc4c(cc2CN(C)Cc3cccc(
    OC)c3C(=O)O)cccc4    		 2-methoxy-6-[[[3-[(4-methoxyphenyl)methylcarbamoyl]naphthalen-2-yl]methyl-methyl-amino]methyl]benzoic acid
    42431
    X0Q
    CHEMBL2414070
    ZINC000095920717    		 1 C13 H9 N5 O2 S2 InChI=1S/C13H9N5O2S2/c14-
    7-9-2-1-3-10(6-9)18-8-11(
    16-17-18)12-4-5-13(21-12)
    22(15,19)20/h1-6,8H,(H2,1
    5,19,20);
    SUOSUWXLPRQCMG-UHFFFAOYSA-N    		 N[S](=O)(=O)c1sc(cc1)c2cn(nn2)c3cccc(c3)
    C#N; c1cc(cc(c1)n2cc(nn2)c3ccc(s3)S(=O)(
    =O)N)C#N; O=S(=O)(c3sc(c2nnn(c1cc(C#N)cc
    c1)c2)cc3)N    		 5-[1-(3-cyanophenyl)-1,2,3-triazol-4-yl]thiophene-2-sulfonamide
    42432
    X0R
    CHEMBL3125476
    ZINC000098209598    		 2 C29 H25 Br F2 N2 O4 S InChI=1S/C29H25BrF2N2O4S/
    c1-2-14-34(29(38)33-26(28
    (36)37)18-39-17-20-7-11-2
    3(30)12-8-20)27(35)22-5-3
    -4-19(15-22)6-9-21-10-13-
    24(31)16-25(21)32/h3-5,7-
    8,10-13,15-16,26H,2,14,17
    -18H2,1H3,(H,33,38)(H,36,
    37)/t26-/m0/s1;
    WDPWVHPOPPOGPB-SANMLTNESA-N    		 CCCN(C(=O)c1cccc(c1)C#Cc2ccc(cc2F)F)C(=O
    )NC(CSCc3ccc(cc3)Br)C(=O)O; CCCN(C(=O)N[
    CH](CSCc1ccc(Br)cc1)C(O)=O)C(=O)c2cccc(c
    2)C#Cc3ccc(F)cc3F; CCCN(C(=O)c1cccc(c1)C
    #Cc2ccc(cc2F)F)C(=O)N[C@@H](CSCc3ccc(cc3
    )Br)C(=O)O; CCCN(C(=O)N[C@@H](CSCc1ccc(B
    r)cc1)C(O)=O)C(=O)c2cccc(c2)C#Cc3ccc(F)c
    c3F; Brc1ccc(cc1)CSCC(C(=O)O)NC(=O)N(C(=
    O)c3cccc(C#Cc2ccc(F)cc2F)c3)CCC    		 (R)-3-(4-BROMOBENZYLTHIO)-2-(3-(3-((2,4-DIFLUOROPHENYL)ETHYNYL)BENZOYL)-3-PROPYLUREIDO)PROPANOIC ACID
    42433
    X0S
    ZINC000007374465    		 5 C7 H8 Cl N O2 S InChI=1S/C7H8ClNO2S/c1-9-
    12(10,11)7-5-3-2-4-6(7)8/
    h2-5,9H,1H3;
    OSFAUZAAZLLTSW-UHFFFAOYSA-N    		 CN[S](=O)(=O)c1ccccc1Cl; c1c(S(NC)(=O)=O
    )c(Cl)ccc1; CNS(=O)(=O)c1ccccc1Cl    		 2-chloro-N-methylbenzene-1-sulfonamide
    42434
    X0T
    ZINC000000057146    		 2 C10 H14 N4 O4 InChI=1S/C10H14N4O4/c1-12
    -8-7(9(17)13(2)10(12)18)1
    4(5-11-8)3-6(16)4-15/h5-6
    ,15-16H,3-4H2,1-2H3/t6-/m
    0/s1;
    KSCFJBIXMNOVSH-LURJTMIESA-N    		 CN1c2c(n(cn2)CC(CO)O)C(=O)N(C1=O)C; CN1C
    (=O)N(C)c2ncn(C[C@H](O)CO)c2C1=O; CN1C(=
    O)N(C)c2ncn(C[CH](O)CO)c2C1=O; CN1c2c(n(
    cn2)C[C@@H](CO)O)C(=O)N(C1=O)C; O=C2N(c1
    ncn(c1C(=O)N2C)CC(O)CO)C    		 7-[(2S)-2,3-DIHYDROXYPROPYL]-1,3-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE;
    DIPROPHYLLINE
    42435
    X0U
    CHEMBL1236743
    ZINC000000254825    		 1 C9 H8 N2 O2 S InChI=1S/C9H8N2O2S/c10-9-
    11-5-3-6-7(4-8(5)14-9)13-
    2-1-12-6/h3-4H,1-2H2,(H2,
    10,11);
    IURPFIBKOPUBIT-UHFFFAOYSA-N    		 Nc1sc2cc3OCCOc3cc2n1; c1c2c(cc3c1OCCO3)s
    c(n2)N; O2c3cc1sc(nc1cc3OCC2)N    		 6,7-DIHYDRO[1,4]DIOXINO[2,3-F][1,3]BENZOTHIAZOL-2-AMINE
    42436
    X0V
    CHEMBL1236744
    ZINC000000092915    		 4 C7 H7 F3 N2 InChI=1S/C7H7F3N2/c8-7(9,
    10)4-1-2-5(11)6(12)3-4/h1
    -3H,11-12H2;
    RQWJHUJJBYMJMN-UHFFFAOYSA-N    		 FC(F)(F)c1cc(N)c(N)cc1; c1cc(c(cc1C(F)(F
    )F)N)N; Nc1ccc(cc1N)C(F)(F)F    		 4-(TRIFLUOROMETHYL)BENZENE-1,2-DIAMINE
    42437
    X0W
    ZINC000001786835    		 1 C10 H11 N O2 S InChI=1S/C10H11NO2S/c1-6-
    11-7-4-8(12-2)9(13-3)5-10
    (7)14-6/h4-5H,1-3H3;
    SOWIEKUNTPLSOC-UHFFFAOYSA-N    		 Cc1nc2cc(c(cc2s1)OC)OC; COc1cc2sc(C)nc2c
    c1OC; n1c2cc(OC)c(OC)cc2sc1C    		 5,6-DIMETHOXY-2-METHYL-1,3-BENZOTHIAZOLE
    42438
    X0X
    ZINC000034455267    		 1 C6 H10 O7 InChI=1S/C6H10O7/c7-1-2(8
    )4(5(10)11)13-6(12)3(1)9/
    h1-4,6-9,12H,(H,10,11)/t1
    -,2+,3-,4-,6+/m0/s1;
    AEMOLEFTQBMNLQ-BYVYFCENSA-N    		 [C@@H]1([C@H]([C@H](O[C@H]([C@H]1O)O)C(=
    O)O)O)O; C1(C(C(OC(C1O)O)C(=O)O)O)O; O[C
    H]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O; O[
    C@@H]1O[C@@H]([C@H](O)[C@H](O)[C@@H]1O)C
    (O)=O; O=C(O)C1OC(O)C(O)C(O)C1O    		 beta-D-talopyranuronic acid;
    beta-D-taluronic acid;
    D-taluronic acid;
    taluronic acid
    42439
    X0Y
    ZINC000084324960    		 3 C8 H9 N3 O2 InChI=1S/C8H9N3O2/c1-10-6
    -4-9-3-5(6)7(12)11(2)8(10
    )13/h3-4,9H,1-2H3;
    MNPOFAXKBZPGNK-UHFFFAOYSA-N    		 CN1c2c[nH]cc2C(=O)N(C1=O)C; C1(N(C(=O)N(
    c2c1cnc2)C)C)=O; CN1C(=O)N(C)c2c[nH]cc2C
    1=O    		 1,3-dimethyl-1H-pyrrolo[3,4-d]pyrimidine-2,4(3H,6H)-dione
    42440
    X10    		 13 C22 H18 F3 N3 O3 InChI=1S/C22H18F3N3O3/c23
    -17-10-15(11-18(24)20(17)
    25)13-6-8-14(9-7-13)21(22
    (30)28-31)27-19(29)12-26-
    16-4-2-1-3-5-16/h1-11,21,
    26,31H,12H2,(H,27,29)(H,2
    8,30)/t21-/m1/s1;
    NAFBHKRYHPXZDP-OAQYLSRUSA-N    		 ONC(=O)[CH](NC(=O)CNc1ccccc1)c2ccc(cc2)c
    3cc(F)c(F)c(F)c3; c1ccc(cc1)NCC(=O)NC(c2
    ccc(cc2)c3cc(c(c(c3)F)F)F)C(=O)NO; c1ccc
    (cc1)NCC(=O)N[C@H](c2ccc(cc2)c3cc(c(c(c3
    )F)F)F)C(=O)NO; Fc1cc(cc(F)c1F)c1ccc(cc1
    )C(NC(=O)CNc1ccccc1)C(=O)NO; ONC(=O)[C@H
    ](NC(=O)CNc1ccccc1)c2ccc(cc2)c3cc(F)c(F)
    c(F)c3    		 N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]-N~2~-phenylglycinamide
    42441
    X11
    CHEMBL1595789
    ZINC000096901744    		 2 C9 H9 N5 O InChI=1S/C9H9N5O/c10-8-12
    -7(13-9(11)14-8)5-3-1-2-4
    -6(5)15/h1-4,15H,(H4,10,1
    1,12,13,14);
    UFWLHIVKHDCSHZ-UHFFFAOYSA-N    		 n1c(nc(nc1c2c(O)cccc2)N)N; c1ccc(c(c1)c2
    nc(nc(n2)N)N)O; Nc1nc(N)nc(n1)c2ccccc2O    		 2-(4,6-diamino-1,3,5-triazin-2-yl)phenol
    42442
    X12    		 1 C96 H153 N31 O25 InChI=1S/C96H153N31O25/c1
    -50(128)74(124-78(138)62(
    97)15-11-41-112-93(101)10
    2)89(149)120-69(45-54-22-
    30-58(132)31-23-54)84(144
    )110-39-9-5-19-66(118-87(
    147)71(47-56-26-34-60(134
    )35-27-56)122-91(151)76(5
    2(3)130)126-80(140)64(99)
    17-13-43-114-95(105)106)8
    2(142)109-38-8-6-20-67(83
    (143)116-49-73(136)137)11
    7-86(146)68(119-88(148)72
    (48-57-28-36-61(135)37-29
    -57)123-92(152)77(53(4)13
    1)127-81(141)65(100)18-14
    -44-115-96(107)108)21-7-1
    0-40-111-85(145)70(46-55-
    24-32-59(133)33-25-55)121
    -90(150)75(51(2)129)125-7
    9(139)63(98)16-12-42-113-
    94(103)104/h22-37,50-53,6
    2-72,74-77,128-135H,5-21,
    38-49,97-100H2,1-4H3,(H,1
    09,142)(H,110,144)(H,111,
    145)(H,116,143)(H,117,146
    )(H,118,147)(H,119,148)(H
    ,120,149)(H,121,150)(H,12
    2,151)(H,123,152)(H,124,1
    38)(H,125,139)(H,126,140)
    (H,127,141)(H,136,137)(H4
    ,101,102,112)(H4,103,104,
    113)(H4,105,106,114)(H4,1
    07,108,115)/t50-,51-,52-,
    53-,62-,63-,64-,65-,66+,6
    7+,68+,69-,70-,71-,72-,74
    -,75-,76-,77-/m1/s1;
    GFRBISAVUSZQEP-GABXEQJVSA-N    		 [H]/N=C(\N)/NCCC[C@H](C(=O)N[C@H]([C@@H]
    (C)O)C(=O)N[C@H](Cc1ccc(cc1)O)C(=O)NCCCC
    [C@@H](C(=O)NCCCC[C@@H](C(=O)NCC(=O)O)NC
    (=O)[C@H](CCCCNC(=O)[C@@H](Cc2ccc(cc2)O)
    NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](CCC
    N/C(=N/[H])/N)N)NC(=O)[C@@H](Cc3ccc(cc3)
    O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H](C
    CCN/C(=N\[H])/N)N)NC(=O)[C@@H](Cc4ccc(cc
    4)O)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@@H]
    (CCCN/C(=N\[H])/N)N)N; CC(C(C(=O)NC(Cc1c
    cc(cc1)O)C(=O)NCCCCC(C(=O)NCCCCC(C(=O)NC
    C(=O)O)NC(=O)C(CCCCNC(=O)C(Cc2ccc(cc2)O)
    NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)N)NC(=O
    )C(Cc3ccc(cc3)O)NC(=O)C(C(C)O)NC(=O)C(CC
    CNC(=N)N)N)NC(=O)C(Cc4ccc(cc4)O)NC(=O)C(
    C(C)O)NC(=O)C(CCCNC(=N)N)N)NC(=O)C(CCCNC
    (=N)N)N)O; C[C@@H](O)[C@@H](NC(=O)[C@H](
    N)CCCNC(N)=N)C(=O)N[C@H](Cc1ccc(O)cc1)C(
    =O)NCCCC[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)
    NC(=O)[C@H](NC(=O)[C@H](N)CCCNC(N)=N)[C@
    @H](C)O)C(=O)NCCCC[C@H](NC(=O)[C@H](CCCC
    NC(=O)[C@@H](Cc3ccc(O)cc3)NC(=O)[C@H](NC
    (=O)[C@H](N)CCCNC(N)=N)[C@@H](C)O)NC(=O)
    [C@@H](Cc4ccc(O)cc4)NC(=O)[C@H](NC(=O)[C
    @H](N)CCCNC(N)=N)[C@@H](C)O)C(=O)NCC(O)=
    O; C[CH](O)[CH](NC(=O)[CH](N)CCCNC(N)=N)
    C(=O)N[CH](Cc1ccc(O)cc1)C(=O)NCCCC[CH](N
    C(=O)[CH](Cc2ccc(O)cc2)NC(=O)[CH](NC(=O)
    [CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NCCCC[CH
    ](NC(=O)[CH](CCCCNC(=O)[CH](Cc3ccc(O)cc3
    )NC(=O)[CH](NC(=O)[CH](N)CCCNC(N)=N)[CH]
    (C)O)NC(=O)[CH](Cc4ccc(O)cc4)NC(=O)[CH](
    NC(=O)[CH](N)CCCNC(N)=N)[CH](C)O)C(=O)NC
    C(O)=O    		 2-[[(2S)-2,6-bis[[(2S)-2,6-bis[[(2R)-2-[[(2R,3R)-2-[[(2R)-2-amino-5-carbamimidamido-pentanoyl]amino]-3-hydroxy-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethanoic acid
    42443
    X13
    ZINC000039001821    		 2 C17 H38 N O2 S2 InChI=1S/C17H38NO2S2/c1-1
    8(2,3)16-14-12-10-8-6-5-7
    -9-11-13-15-17-21-22(4,19
    )20/h5-17H2,1-4H3/q+1;
    HCQJSWUFRMNETG-UHFFFAOYSA-N    		 O=S(=O)(SCCCCCCCCCCCCC[N+](C)(C)C)C; C[N
    +](C)(C)CCCCCCCCCCCCCSS(=O)(=O)C; C[N+](
    C)(C)CCCCCCCCCCCCCS[S](C)(=O)=O    		 N,N,N-trimethyl-13-[(methylsulfonyl)sulfanyl]tridecan-1-aminium
    42444
    X14
    ZINC000095921180    		 1 C20 H28 N4 O3 S InChI=1S/C20H28N4O3S/c1-4
    -20(2,3)14-7-10-17-16(11-
    14)18(24-23-17)19(25)22-1
    2-13-5-8-15(9-6-13)28(21,
    26)27/h5-6,8-9,14H,4,7,10
    -12H2,1-3H3,(H,22,25)(H,2
    3,24)(H2,21,26,27)/t14-/m
    1/s1;
    CPRLKIUEXBBIHS-CQSZACIVSA-N    		 CCC(C)(C)[CH]1CCc2n[nH]c(C(=O)NCc3ccc(cc
    3)[S](N)(=O)=O)c2C1; CCC(C)(C)[C@@H]1CCc
    2n[nH]c(C(=O)NCc3ccc(cc3)[S](N)(=O)=O)c2
    C1; CCC(C)(C)[C@@H]1CCc2c(c([nH]n2)C(=O)
    NCc3ccc(cc3)S(=O)(=O)N)C1; CCC(C)(C)C1CC
    c2c(c([nH]n2)C(=O)NCc3ccc(cc3)S(=O)(=O)N
    )C1; O=S(=O)(N)c1ccc(cc1)CNC(=O)c2c3c(nn
    2)CCC(C3)C(C)(C)CC    		 (5R)-5-(2-methylbutan-2-yl)-N-(4-sulfamoylbenzyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
    42445
    X15
    ZINC000003869887    		 1 C3 H8 O10 P2 InChI=1S/C3H8O10P2/c4-2(1
    -12-14(6,7)8)3(5)13-15(9,
    10)11/h2,4H,1H2,(H2,6,7,8
    )(H2,9,10,11)/t2-/m1/s1;
    LJQLQCAXBUHEAZ-UWTATZPHSA-N    		 O[CH](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O; C
    ([C@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O; O[C
    @H](CO[P](O)(O)=O)C(=O)O[P](O)(O)=O; C(C
    (C(=O)OP(=O)(O)O)O)OP(=O)(O)O; O=P(O)(O)
    OCC(O)C(=O)OP(=O)(O)O    		 1,3-BISPHOSPHOGLYCERIC ACID
    42446
    X16
    CHEMBL2311921
    ZINC000095593342    		 2 C19 H21 N5 O4 S InChI=1S/C19H21N5O4S/c1-1
    0(25)17(20)19(26)24-29(27
    ,28)14-5-3-4-12(8-14)13-6
    -7-15-16(9-13)22-11(2)23-
    18(15)21/h3-10,17,25H,20H
    2,1-2H3,(H,24,26)(H2,21,2
    2,23)/t10-,17+/m1/s1;
    CTJLRNBGVURJQO-QGHHPUGFSA-N    		 C[CH](O)[CH](N)C(=O)N[S](=O)(=O)c1cccc(c
    1)c2ccc3c(N)nc(C)nc3c2; C[C@@H](O)[C@H](
    N)C(=O)N[S](=O)(=O)c1cccc(c1)c2ccc3c(N)n
    c(C)nc3c2; O=C(NS(=O)(=O)c3cccc(c2ccc1c(
    nc(nc1N)C)c2)c3)C(N)C(O)C; Cc1nc2cc(ccc2
    c(n1)N)c3cccc(c3)S(=O)(=O)NC(=O)C(C(C)O)
    N; Cc1nc2cc(ccc2c(n1)N)c3cccc(c3)S(=O)(=
    O)NC(=O)[C@H]([C@@H](C)O)N    		 N-{[3-(4-amino-2-methylquinazolin-7-yl)phenyl]sulfonyl}-L-threoninamide
    42447
    X17    		 1 C22 H29 N3 O2 InChI=1S/C22H29N3O2/c1-13
    -6-17(4-5-18(13)27-3)22(1
    9(26)25(2)20(23)24-22)21-
    10-14-7-15(11-21)9-16(8-1
    4)12-21/h4-6,14-16H,7-12H
    2,1-3H3,(H2,23,24)/t14-,1
    5+,16-,21-,22-/m0/s1;
    HZIOSWLCMNAEBB-HJBSZYCQSA-N    		 Cc1cc(ccc1OC)[C@]2(C(=O)N(C(=N2)N)C)C34C
    C5CC(C3)CC(C5)C4; Cc1cc(ccc1OC)C2(C(=O)N
    (C(=N2)N)C)C34CC5CC(C3)CC(C5)C4; O=C1N(C
    (=NC1(c2ccc(OC)c(c2)C)C53CC4CC(CC(C3)C4)
    C5)N)C; COc1ccc(cc1C)[C]2(N=C(N)N(C)C2=O
    )[C]34CC5[CH2][CH](C[CH]([CH2]5)C3)C4; C
    Oc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)[C@@]3
    4CC5[CH2][CH](C[CH]([CH2]5)C3)C4    		 (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-[(3S,5S,7S)-tricyclo[3.3.1.1~3,7~]dec-1-yl]-3,5-dihydro-4H-imidazol-4-one
    42448
    X18    		 2 C21 H25 Br N4 O2 InChI=1S/C21H25BrN4O2/c1-
    12(16-9-7-15(22)11-23-16)
    24-19(27)14-6-8-17-18(10-
    14)26(20(28)25-17)13(2)21
    (3,4)5/h6-13H,1-5H3,(H,24
    ,27)(H,25,28)/t12-,13+/m0
    /s1;
    DLMZWVVEARAWSJ-QWHCGFSZSA-N    		 C[C@H](NC(=O)c1ccc2NC(=O)N([C@H](C)C(C)(
    C)C)c2c1)c3ccc(Br)cn3; Brc1ccc(nc1)C(C)N
    C(=O)c1ccc2NC(=O)N(c2c1)C(C)C(C)(C)C; C[
    CH](NC(=O)c1ccc2NC(=O)N([CH](C)C(C)(C)C)
    c2c1)c3ccc(Br)cn3; CC(c1ccc(cn1)Br)NC(=O
    )c2ccc3c(c2)N(C(=O)N3)C(C)C(C)(C)C; C[C@
    @H](c1ccc(cn1)Br)NC(=O)c2ccc3c(c2)N(C(=O
    )N3)[C@H](C)C(C)(C)C    		 N-[(1S)-1-(5-bromopyridin-2-yl)ethyl]-3-[(2R)-3,3-dimethylbutan-2-yl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide
    42449
    X19
    ZINC000095921181    		 1 C14 H23 N3 O InChI=1S/C14H23N3O/c1-5-1
    4(2,3)9-6-7-11-10(8-9)12(
    17-16-11)13(18)15-4/h9H,5
    -8H2,1-4H3,(H,15,18)(H,16
    ,17)/t9-/m0/s1;
    WWJOMFPVPCGAKO-VIFPVBQESA-N    		 CCC(C)(C)[C@H]1CCc2c(c([nH]n2)C(=O)NC)C1
    ; CCC(C)(C)[C@H]1CCc2n[nH]c(C(=O)NC)c2C1
    ; O=C(c1c2c(nn1)CCC(C2)C(C)(C)CC)NC; CCC
    (C)(C)C1CCc2c(c([nH]n2)C(=O)NC)C1; CCC(C
    )(C)[CH]1CCc2n[nH]c(C(=O)NC)c2C1    		 (5S)-N-methyl-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
    42450
    X1A
    CHEMBL4742928    		 12 C18 H22 N8 O S InChI=1S/C18H22N8OS/c1-12
    -5-15(26-16(22-12)20-11-2
    1-26)25-4-3-18(10-25)8-24
    (9-18)7-14-6-19-17(28-14)
    23-13(2)27/h5-6,11H,3-4,7
    -10H2,1-2H3,(H,19,23,27);
    DSEWUBFXIVTHKH-UHFFFAOYSA-N    		 Cc1cc(n2c(n1)ncn2)N3CCC4(C3)CN(C4)Cc5cnc
    (s5)NC(=O)C; CC(=O)Nc1sc(CN2CC3(CCN(C3)c
    4cc(C)nc5ncnn45)C2)cn1; C(Nc1sc(cn1)CN2C
    C5(C2)CN(c3n4c(nc(c3)C)ncn4)CC5)(=O)C    		 N-(5-{[6-(5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-2,6-diazaspiro[3.4]octan-2-yl]methyl}-1,3-thiazol-2-yl)acetamide
    42451
    X1B    		 0 C18 H19 N5 O4 InChI=1S/C18H19N5O4/c1-22
    -10-20-8-12(22)7-14(19)17
    -21-15(18(27)23(17)9-16(2
    5)26)6-11-2-4-13(24)5-3-1
    1/h2-6,8,10,14,24H,7,9,19
    H2,1H3,(H,25,26)/b15-6-/t
    14-/m0/s1;
    XLAWDXOKBRPKIJ-WACFDSSMSA-N    		 Cn1cncc1C[CH](N)C2=NC(=Cc3ccc(O)cc3)C(=O
    )N2CC(O)=O; Cn1cncc1C[C@H](N)C2=NC(=C/c3
    ccc(O)cc3)\C(=O)N2CC(O)=O; Cn1cncc1CC(C2
    =NC(=Cc3ccc(cc3)O)C(=O)N2CC(=O)O)N; O=C1
    C(/N=C(C(N)Cc2cncn2C)N1CC(O)=O)=C/c1ccc(
    O)cc1; Cn1cncc1C[C@@H](C2=N/C(=C\c3ccc(c
    c3)O)/C(=O)N2CC(=O)O)N    		 {(4Z)-2-[(1S)-1-amino-2-(1-methyl-1H-imidazol-5-yl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetaldehyde;
    CHROMOPHORE (N1-METHYLATED HIS-TYR-GLY)
    42452
    X1C    		 1 C49 H38 Ir N6 O InChI=1S/C19H18N4O.2C15H1
    0N.Ir/c24-19(7-5-15-8-11-
    20-12-9-15)23-14-16-4-6-1
    8(22-13-16)17-3-1-2-10-21
    -17;2*1-2-6-12(7-3-1)15-1
    1-10-13-8-4-5-9-14(13)16-
    15;/h1-4,6,8-13H,5,7,14H2
    ,(H,23,24);2*1-6,8-11H;/q
    ;;;+1;
    WEVFFROKHIBXQX-UHFFFAOYSA-N    		 O=C(CCc1ccncc1)NCc1ccc2c3ccccn3[Ir+]34(c
    5ccccc5c5ccc6ccccc6n53)(c3ccccc3c3ccc5cc
    ccc5n34)n2c1; c1ccc2c(c1)C=CC3=[N]2[Ir+]
    45(c6c3cccc6)(c7ccccc7C8=CC=C9C=CC=CC9=[
    N]48)[N]1=C(C=CC=C1)C1=[N]5C=C(C=C1)CNC(
    =O)CCc1ccncc1; O=C(CCc1ccncc1)NCc2ccc(nc
    2)c3ccccn3.[Ir+](c4ccccc4c5ccc6ccccc6n5)
    c7ccccc7c8ccc9ccccc9n8    		 {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
    42453
    X1D    		 1 C28 H21 F6 N O4 S InChI=1S/C28H21F6NO4S/c29
    -27(30,31)26(36,28(32,33)
    34)21-13-15-22(16-14-21)3
    5(40(37,38)25-9-5-2-6-10-
    25)19-20-11-17-24(18-12-2
    0)39-23-7-3-1-4-8-23/h1-1
    8,36H,19H2;
    OEAZXUIHXGZVAI-UHFFFAOYSA-N    		 O=S(=O)(N(Cc1ccc(Oc2ccccc2)cc1)c1ccc(cc1
    )C(O)(C(F)(F)F)C(F)(F)F)c1ccccc1; c1ccc(
    cc1)Oc2ccc(cc2)CN(c3ccc(cc3)C(C(F)(F)F)(
    C(F)(F)F)O)S(=O)(=O)c4ccccc4; OC(c1ccc(c
    c1)N(Cc2ccc(Oc3ccccc3)cc2)[S](=O)(=O)c4c
    cccc4)(C(F)(F)F)C(F)(F)F    		 N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(4-phenoxyphenyl)methyl]benzenesulfonamide
    42454
    X1E
    CHEMBL1236749
    ZINC000003860188    		 1 C8 H12 N2 O3 S InChI=1S/C8H12N2O3S/c1-8(
    2)4(7(12)13)10-5(11)3(9)6
    (10)14-8/h3-4,6H,9H2,1-2H
    3,(H,12,13)/t3-,4+,6-/m1/
    s1;
    NGHVIOIJCVXTGV-ALEPSDHESA-N    		 CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O
    )O)C; CC1(C(N2C(S1)C(C2=O)N)C(=O)O)C; CC
    1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(O)=O;
    CC1(C)S[CH]2[CH](N)C(=O)N2[CH]1C(O)=O;
    O=C(O)C1N2C(=O)C(N)C2SC1(C)C    		 (2S,5R,6R)-6-AMINO-3,3-DIMETHYL-7-OXO-4-THIA-1-AZABICYCLO[3.2.0]HEPTANE-2-CARBOXYLIC ACID;
    6-AMINOPENICILLANIC ACID
    42455
    X1F    		 1 C15 H23 N O11 InChI=1S/C15H23NO11/c1-6(
    17)16-11-9(20)4-15(24,14(
    22)23)27-13(11)12(26-8(3)
    19)10(21)5-25-7(2)18/h9-1
    3,20-21,24H,4-5H2,1-3H3,(
    H,16,17)(H,22,23)/t9-,10+
    ,11+,12+,13+,15+/m0/s1;
    NIHNZVQGPXTJRU-FSTWUICMSA-N    		 CC(=O)NC1C(CC(OC1C(C(COC(=O)C)O)OC(=O)C)
    (C(=O)O)O)O; OC(=O)C1(O)CC(O)C(NC(C)=O)C
    (O1)C(OC(C)=O)C(O)COC(C)=O; CC(=O)N[C@@H
    ]1[C@@H](O)C[C@@](O)(O[C@H]1[C@H](OC(C)=
    O)[C@H](O)COC(C)=O)C(O)=O; CC(=O)N[CH]1[
    CH](O)C[C](O)(O[CH]1[CH](OC(C)=O)[CH](O)
    COC(C)=O)C(O)=O; CC(=O)N[C@@H]1[C@H](C[C
    @@](O[C@H]1[C@@H]([C@@H](COC(=O)C)O)OC(=
    O)C)(C(=O)O)O)O    		 5-acetamido-7,9-di-O-acetyl-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosonic acid
    42456
    X1G
    ZINC000000285400    		 2 C13 H17 N O3 InChI=1S/C13H17NO3/c1-9(2
    )5-13(15)14-7-10-3-4-11-1
    2(6-10)17-8-16-11/h3-4,6,
    9H,5,7-8H2,1-2H3,(H,14,15
    );
    NWXRYDNKTVYDSZ-UHFFFAOYSA-N    		 CC(C)CC(=O)NCc1ccc2OCOc2c1; CC(C)CC(=O)N
    Cc1ccc2c(c1)OCO2; c1cc(CNC(CC(C)C)=O)cc2
    c1OCO2    		 N-[(2H-1,3-benzodioxol-5-yl)methyl]-3-methylbutanamide
    42457
    X1H    		 4 C22 H16 O4 S InChI=1S/C22H16O4S/c1-26-
    17-9-4-13(5-10-17)21(25)2
    0-18-11-8-16(24)12-19(18)
    27-22(20)14-2-6-15(23)7-3
    -14/h2-12,23-24H,1H3;
    PYIMIJKXPOXOFJ-UHFFFAOYSA-N    		 COc1ccc(cc1)C(=O)c2c(sc3cc(O)ccc23)c4ccc
    (O)cc4; O=C(c1c3ccc(O)cc3sc1c2ccc(O)cc2)
    c4ccc(OC)cc4; COc1ccc(cc1)C(=O)c2c3ccc(c
    c3sc2c4ccc(cc4)O)O    		 [6-HYDROXY-2-(4-HYDROXYPHENYL)-1-BENZOTHIOPHEN-3-YL](4-METHOXYPHENYL)METHANONE
    42458
    X1I    		 1 C46 H37 F4 Ir N7 O3 InChI=1S/C24H25N5O3.2C11H
    6F2N.Ir/c1-24(2,3)32-23(3
    1)29-21(14-17-9-12-25-13-
    10-17)22(30)28-16-18-7-8-
    20(27-15-18)19-6-4-5-11-2
    6-19;2*12-8-4-5-9(10(13)7
    -8)11-3-1-2-6-14-11;/h4-1
    3,15-16,21H,14H2,1-3H3,(H
    ,29,31);2*1-4,6-7H;/q;;;+
    1/b28-16-;;;/t21-;;;/m0..
    ./s1;
    LDKNWUFMVCZIBD-KTTJNWLLSA-N    		 CC(C)(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)N=C
    c2ccc(nc2)c3ccccn3.Fc4cc(F)c(c([Ir+]c5cc
    (F)cc(F)c5c6ccccn6)c4)c7ccccn7; CC(C)(C)
    OC(=O)N[CH](Cc1ccncc1)C(=O)N=Cc2ccc(nc2)
    c3ccccn3.Fc4cc(F)c(c([Ir+]c5cc(F)cc(F)c5
    c6ccccn6)c4)c7ccccn7; CC(C)(C)OC(=O)NC(C
    c1ccncc1)C(=O)N=CC2=C[N]3=C(C=C2)C4=[N](
    [Ir+]356(c7cc(cc(c7C8=[N]5C=CC=C8)F)F)c9
    cc(cc(c9C1=CC=CC=[N]61)F)F)C=CC=C4; CC(C
    )(C)OC(=O)N[C@@H](Cc1ccncc1)C(=O)/N=C\C2
    =C[N]3=C(C=C2)C4=[N]([Ir+]356(c7cc(cc(c7
    C8=[N]5C=CC=C8)F)F)c9cc(cc(c9C1=CC=CC=[N
    ]61)F)F)C=CC=C4; Fc1cc2c(c(F)c1)c1ccccn1
    [Ir+]212(c3cc(F)cc(F)c3c3ccccn31)n1ccccc
    1c1ccc(cn12)/C=N\C(=O)C(NC(=O)OC(C)(C)C)
    Cc1ccncc1    		 {tert-butyl [1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methylidene]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]carbamate}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
    42459
    X1J
    ZINC000068591508    		 3 C10 H12 N2 O InChI=1S/C10H12N2O/c1-7(1
    3)12-5-8-2-3-10(11)4-9(8)
    6-12/h2-4H,5-6,11H2,1H3;
    YIOYWZUOBVMFGA-UHFFFAOYSA-N    		 CC(=O)N1Cc2ccc(cc2C1)N; c2c1c(CN(C1)C(=O
    )C)ccc2N; CC(=O)N1Cc2ccc(N)cc2C1    		 1-(5-amino-1,3-dihydro-2H-isoindol-2-yl)ethan-1-one
    42460
    X1K    		 2 C20 H31 N O4 InChI=1S/C20H31NO4/c1-11-
    13(9-15(23)12-8-17(24)21-
    18(12)25)20(4)7-5-6-19(2,
    3)16(20)10-14(11)22/h12-1
    6,22-23H,1,5-10H2,2-4H3,(
    H,21,24,25)/t12-,13+,14+,
    15+,16+,20-/m1/s1;
    PPQGMYUYEYHPEL-ZVZFHZCBSA-N    		 CC1(CCCC2(C1CC(C(=C)C2CC(C3CC(=O)NC3=O)O
    )O)C)C; CC1(C)CCC[C]2(C)[CH](C[CH](O)[CH
    ]3CC(=O)NC3=O)C(=C)[CH](O)C[CH]12; CC1(C
    )CCC[C@]2(C)[C@@H](C[C@H](O)[C@H]3CC(=O)
    NC3=O)C(=C)[C@@H](O)C[C@@H]12; C[C@]12CC
    CC([C@@H]1C[C@@H](C(=C)[C@@H]2C[C@@H]([C
    @H]3CC(=O)NC3=O)O)O)(C)C    		 (3~{R})-3-[(1~{S})-2-[(1~{R},3~{S},4~{a}~{S},8~{a}~{S})-5,5,8~{a}-trimethyl-2-methylidene-3-oxidanyl-3,4,4~{a},6,7,8-hexahydro-1~{H}-naphthalen-1-yl]-1-oxidanyl-ethyl]pyrrolidine-2,5-dione
    42461
    X1L    		 1 C20 H23 F2 N3 O4 S InChI=1S/C20H23F2N3O4S/c1
    -20(21,22)19-23-12-15(18(
    25-19)29-14-6-4-3-5-7-14)
    17(26)24-16(13-8-9-13)10-
    11-30(2,27)28/h3-7,12-13,
    16H,8-11H2,1-2H3,(H,24,26
    );
    DBNMEVJJGIPVCE-UHFFFAOYSA-N    		 CC(F)(F)c1ncc(C(=O)N[C@@H](CC[S](C)(=O)=
    O)C2CC2)c(Oc3ccccc3)n1; CC(c1ncc(c(n1)Oc
    2ccccc2)C(=O)NC(CCS(=O)(=O)C)C3CC3)(F)F;
    FC(C)(F)c1nc(Oc2ccccc2)c(cn1)C(=O)NC(CC
    S(C)(=O)=O)C1CC1; CC(c1ncc(c(n1)Oc2ccccc
    2)C(=O)N[C@H](CCS(=O)(=O)C)C3CC3)(F)F; C
    C(F)(F)c1ncc(C(=O)N[CH](CC[S](C)(=O)=O)C
    2CC2)c(Oc3ccccc3)n1    		 N-[(1S)-1-cyclopropyl-3-(methanesulfonyl)propyl]-2-(1,1-difluoroethyl)-4-phenoxypyrimidine-5-carboxamide
    42462
    X1M
    CHEMBL4558231
    ZINC000051523626    		 1 C8 H12 N2 O InChI=1S/C8H12N2O/c1-9-6-
    7-4-3-5-8(10-7)11-2/h3-5,
    9H,6H2,1-2H3;
    ZCDSYDMWOVSOBD-UHFFFAOYSA-N    		 c1(nc(OC)ccc1)CNC; CNCc1cccc(OC)n1; CNCc
    1cccc(n1)OC    		 1-(6-methoxypyridin-2-yl)-N-methylmethanamine
    42463
    X1N
    ZINC000103560728    		 2 C16 H13 N5 O2 S InChI=1S/C16H13N5O2S/c1-9
    -18-13-6-5-10-8-17-16(20-
    14(10)15(13)24-9)19-11-3-
    2-4-12(7-11)21(22)23/h2,4
    ,7-8H,3,5-6H2,1H3/b19-11-;
    CMWWYSDXIZEJPA-ODLFYWEKSA-N    		 [O-][N+](=O)C=4C=CCC(=N\c1ncc3c(n1)c2sc(
    nc2CC3)C)\C=4; Cc1nc2c(s1)-c3c(cnc(n3)N=
    C4CC=CC(=C4)[N+](=O)[O-])CC2; Cc1sc2c(CC
    c3cnc(N=C4CC=CC(=C4)[N+]([O-])=O)nc23)n1    		 2-METHYL-N-[(1Z)-3-NITROCYCLOHEXA-2,4-DIEN-1-YLIDENE]-4,5-DIHYDRO[1,3]THIAZOLO[4,5-H]QUINAZOLIN-8-AMINE
    42464
    X1O    		 1 C41 H30 F4 Ir N6 O InChI=1S/C19H18N4O.2C11H6
    F2N.Ir/c24-19(7-5-15-8-11
    -20-12-9-15)23-14-16-4-6-
    18(22-13-16)17-3-1-2-10-2
    1-17;2*12-8-4-5-9(10(13)7
    -8)11-3-1-2-6-14-11;/h1-4
    ,6,8-13H,5,7,14H2,(H,23,2
    4);2*1-4,6-7H;/q;;;+1;
    NEHHQRNZQGEUJN-UHFFFAOYSA-N    		 c1cnccc1CCC(=O)NCC2=CC=C3C4=CC=CC=[N]4[I
    r+]56([N]3=C2)(c7cc(cc(c7C8=[N]5C=CC=C8)
    F)F)c9cc(cc(c9C1=CC=CC=[N]61)F)F; Fc1cc(
    F)c(c([Ir+]c2cc(F)cc(F)c2c3ccccn3)c1)c4c
    cccn4.O=C(CCc5ccncc5)NCc6ccc(nc6)c7ccccn
    7; Fc1cc2c(c(F)c1)c1ccccn1[Ir+]212(c3cc(
    F)cc(F)c3c3ccccn31)n1ccccc1c1ccc(cn12)CN
    C(=O)CCc1ccncc1    		 {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[3,5-difluoro-2-(pyridin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
    42465
    X1P
    CHEMBL1236752    		 3 C5 H11 O8 P InChI=1S/C5H11O8P/c6-2-1-
    12-5(4(8)3(2)7)13-14(9,10
    )11/h2-8H,1H2,(H2,9,10,11
    )/t2-,3+,4-,5-/m1/s1;
    ILXHFXFPPZGENN-KKQCNMDGSA-N    		 C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O
    )O)O)O; O[CH]1CO[CH](O[P](O)(O)=O)[CH](O
    )[CH]1O; C1C(C(C(C(O1)OP(=O)(O)O)O)O)O;
    O[C@@H]1CO[C@H](O[P](O)(O)=O)[C@H](O)[C@
    H]1O; O=P(OC1OCC(O)C(O)C1O)(O)O    		 1-O-phosphono-alpha-D-xylopyranose;
    1-O-phosphono-alpha-D-xylose;
    1-O-phosphono-D-xylose;
    1-O-phosphono-xylose
    42466
    X1Q    		 2 C19 H21 N5 InChI=1S/C19H21N5/c1-3-20
    -14-19-21-22-23-24(19)13-
    12-16-10-7-11-18(15(16)2)
    17-8-5-4-6-9-17/h4-13,20H
    ,3,14H2,1-2H3/b13-12+;
    WDSZHUIPBINVDD-OUKQBFOZSA-N    		 CCNCc1nnnn1/C=C/c2cccc(c2C)c3ccccc3; CCN
    Cc1nnnn1C=Cc2cccc(c2C)c3ccccc3    		 ~{N}-[[1-[(~{E})-2-(2-methyl-3-phenyl-phenyl)ethenyl]-1,2,3,4-tetrazol-5-yl]methyl]ethanamine
    42467
    X1R    		 2 C6 H12 O4 S InChI=1S/C6H12O4S/c1-2-4-
    11(9,10)5-3-6(7)8/h2-5H2,
    1H3,(H,7,8);
    MVRIMOMHOJBOKT-UHFFFAOYSA-N    		 CCCS(=O)(=O)CCC(=O)O; CCC[S](=O)(=O)CCC(
    O)=O; O=C(O)CCS(=O)(=O)CCC    		 3-(PROPYLSULFONYL)PROPANOIC ACID
    42468
    X1S
    ZINC000001848385    		 2 C3 H6 O5 S InChI=1S/C3H6O5S/c4-3(5)1
    -2-9(6,7)8/h1-2H2,(H,4,5)
    (H,6,7,8);
    OURSFPZPOXNNKX-UHFFFAOYSA-N    		 OC(=O)CC[S](O)(=O)=O; C(CS(=O)(=O)O)C(=O
    )O; O=C(O)CCS(=O)(=O)O    		 3-SULFOPROPANOIC ACID
    42469
    X1T    		 4 C21 H22 F2 N4 O3 InChI=1S/C21H22F2N4O3/c1-
    2-30-18-9-19-24-14(8-13-6
    -7-29-12-13)10-27(19)11-1
    7(18)26-21(28)16-5-3-4-15
    (25-16)20(22)23/h3-5,9-11
    ,13,20H,2,6-8,12H2,1H3,(H
    ,26,28)/t13-/m0/s1;
    OJFHALJCAIWBCB-ZDUSSCGKSA-N    		 FC(F)c1cccc(n1)C(=O)Nc1cn2cc(nc2cc1OCC)C
    C1CCOC1; CCOc1cc2nc(C[CH]3CCOC3)cn2cc1NC
    (=O)c4cccc(n4)C(F)F; CCOc1cc2nc(C[C@H]3C
    COC3)cn2cc1NC(=O)c4cccc(n4)C(F)F; CCOc1c
    c2nc(cn2cc1NC(=O)c3cccc(n3)C(F)F)CC4CCOC
    4; CCOc1cc2nc(cn2cc1NC(=O)c3cccc(n3)C(F)
    F)C[C@H]4CCOC4    		 6-(difluoromethyl)-N-[(4R)-7-ethoxy-2-{[(3R)-oxolan-3-yl]methyl}imidazo[1,2-a]pyridin-6-yl]pyridine-2-carboxamide
    42470
    X1V    		 5 C26 H32 Cl N5 O5 S3 InChI=1S/C26H32ClN5O5S3/c
    1-15(2)22-26(37)29-13-16-
    4-3-5-17(12-16)23(34)31-1
    8(14-30-25(36)19-6-7-20(2
    7)40-19)24(35)28-9-11-39-
    38-10-8-21(33)32-22/h3-7,
    12,15,18,22H,8-11,13-14H2
    ,1-2H3,(H,28,35)(H,29,37)
    (H,30,36)(H,31,34)(H,32,3
    3)/t18-,22+/m0/s1;
    YNRUDSNJNOWNHB-PGRDOPGGSA-N    		 CC(C)[C@@H]1C(=O)NCc2cccc(c2)C(=O)N[C@H]
    (C(=O)NCCSSCCC(=O)N1)CNC(=O)c3ccc(s3)Cl;
    CC(C)[C@H]1NC(=O)CCSSCCNC(=O)[C@H](CNC(
    =O)c2sc(Cl)cc2)NC(=O)c3cccc(CNC1=O)c3; C
    C(C)C1C(=O)NCc2cccc(c2)C(=O)NC(C(=O)NCCS
    SCCC(=O)N1)CNC(=O)c3ccc(s3)Cl; CC(C)[CH]
    1NC(=O)CCSSCCNC(=O)[CH](CNC(=O)c2sc(Cl)c
    c2)NC(=O)c3cccc(CNC1=O)c3    		 5-chloranyl-N-[[(4S,15R)-2,5,13,16-tetrakis(oxidanylidene)-15-propan-2-yl-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide;
    macrocycle X1vE;
    5-chloro-N-[[(4S,15R)-15-isopropyl-2,5,13,16-tetraoxo-9,10-dithia-3,6,14,17-tetrazabicyclo[17.3.1]tricosa-1(22),19(23),20-trien-4-yl]methyl]thiophene-2-carboxamide
    42471
    X1W    		 1 C27 H32 N6 O InChI=1S/C27H32N6O/c1-19(
    2)22-15-30-33-26(29-14-20
    -9-5-3-6-10-20)13-25(32-2
    7(22)33)31-23-16-28-17-24
    (23)34-18-21-11-7-4-8-12-
    21/h3-13,15,19,23-24,28-2
    9H,14,16-18H2,1-2H3,(H,31
    ,32)/t23-,24+/m0/s1;
    OILLVYGGTARBHU-BJKOFHAPSA-N    		 CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CNC[CH]
    4OCc5ccccc5)nc12; CC(C)c1cnn2c1nc(cc2NCc
    3ccccc3)NC4CNCC4OCc5ccccc5; CC(C)c1cnn2c
    1nc(cc2NCc3ccccc3)N[C@H]4CNC[C@H]4OCc5cc
    ccc5; CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4
    CNC[C@H]4OCc5ccccc5)nc12    		 N5-[(3S,4R)-4-phenylmethoxypyrrolidin-3-yl]-N7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
    42472
    X1X
    ZINC000034455266    		 4 C6 H10 O7 InChI=1S/C6H10O7/c7-1-2(8
    )4(5(10)11)13-6(12)3(1)9/
    h1-4,6-9,12H,(H,10,11)/t1
    -,2+,3-,4-,6-/m0/s1;
    AEMOLEFTQBMNLQ-JWKHNPINSA-N    		 [C@@H]1([C@H]([C@H](O[C@@H]([C@H]1O)O)C(
    =O)O)O)O; C1(C(C(OC(C1O)O)C(=O)O)O)O; O[
    CH]1O[CH]([CH](O)[CH](O)[CH]1O)C(O)=O; O
    =C(O)C1OC(O)C(O)C(O)C1O; O[C@H]1O[C@@H](
    [C@H](O)[C@H](O)[C@@H]1O)C(O)=O    		 alpha-D-talopyranuronic acid;
    alpha-D-taluronic acid;
    D-taluronic acid;
    taluronic acid;
    alpha-D-taluronate
    42473
    X1Y    		 0 C10 H20 N2 O2 InChI=1S/C10H20N2O2/c13-9
    -6-7-12(10(14)11-9)8-4-2-
    1-3-5-8/h8-11,13-14H,1-7H
    2/t9-,10-/m1/s1;
    QJXOGSBPPLHAFK-NXEZZACHSA-N    		 O[C@@H]1CCN(C2CCCCC2)[C@H](O)N1; N1(C(O)
    NC(O)CC1)C2CCCCC2; C1CCC(CC1)N2CCC(NC2O)
    O; C1CCC(CC1)N2CC[C@H](N[C@H]2O)O; O[CH]
    1CCN(C2CCCCC2)[CH](O)N1    		 (2R,4R)-1-cyclohexylhexahydropyrimidine-2,4-diol
    42474
    X1Z    		 2 C29 H43 F2 N5 O6 S InChI=1S/C29H43F2N5O6S/c1
    -42-17-20(25(39)36-28(10-
    5-11-28)23(37)27(41)33-16
    -21-32-14-15-43-21)34-26(
    40)22(18-6-3-2-4-7-18)35-
    24(38)19-8-12-29(30,31)13
    -9-19/h14-15,18-20,22-23,
    37H,2-13,16-17H2,1H3,(H,3
    3,41)(H,34,40)(H,35,38)(H
    ,36,39)/t20-,22-,23-/m1/s
    1;
    UHHQICGXTSMHIU-YMPZKCBVSA-N    		 COCC(C(=O)NC1(CCC1)C(C(=O)NCc2nccs2)O)NC
    (=O)C(C3CCCCC3)NC(=O)C4CCC(CC4)(F)F; COC
    [C@H](C(=O)NC1(CCC1)[C@@H](C(=O)NCc2nccs
    2)O)NC(=O)[C@@H](C3CCCCC3)NC(=O)C4CCC(CC
    4)(F)F; COC[CH](NC(=O)[CH](NC(=O)C1CCC(F
    )(F)CC1)C2CCCCC2)C(=O)NC3(CCC3)[CH](O)C(
    =O)NCc4sccn4; COC[C@@H](NC(=O)[C@H](NC(=
    O)C1CCC(F)(F)CC1)C2CCCCC2)C(=O)NC3(CCC3)
    [C@H](O)C(=O)NCc4sccn4    		 ~{N}-[(1~{R})-1-cyclohexyl-2-[[(2~{R})-3-methoxy-1-oxidanylidene-1-[[1-[(1~{S})-1-oxidanyl-2-oxidanylidene-2-(1,3-thiazol-2-ylmethylamino)ethyl]cyclobutyl]amino]propan-2-yl]amino]-2-oxidanylidene-ethyl]-4,4-bis(fluoranyl)cyclohexane-1-carboxamide
    42475
    X20
    CHEMBL3109940
    ZINC000095920983    		 1 C24 H24 Cl N5 O4 InChI=1S/C24H24ClN5O4/c1-
    24(2,3)34-23(32)30-18-10-
    21(27-11-15(18)9-19(30)20
    -12-26-13-33-20)28-17-7-6
    -14(8-16(17)25)22(31)29(4
    )5/h6-13H,1-5H3,(H,27,28);
    VGVIWBCNXYVLQY-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cnco3)Nc4c
    cc(cc4Cl)C(=O)N(C)C; CN(C)C(=O)c1ccc(Nc2
    cc3n(C(=O)OC(C)(C)C)c(cc3cn2)c4ocnc4)c(C
    l)c1; O=C(N(C)C)c1ccc(c(Cl)c1)Nc4ncc3c(n
    (c(c2ocnc2)c3)C(=O)OC(C)(C)C)c4    		 tert-butyl 6-{[2-chloro-4-(dimethylcarbamoyl)phenyl]amino}-2-(1,3-oxazol-5-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
    42476
    X21
    CHEMBL3109945    		 1 C26 H26 Cl N7 O2 InChI=1S/C26H26ClN7O2/c1-
    26(2,3)36-25(35)34-21(18-
    12-30-33(5)14-18)9-17-11-
    29-24(10-22(17)34)31-20-7
    -6-16(8-19(20)27)23-13-28
    -15-32(23)4/h6-15H,1-5H3,
    (H,29,31);
    BXKNUXDLZJPPBO-UHFFFAOYSA-N    		 Cn1cc(cn1)c2cc3cnc(Nc4ccc(cc4Cl)c5cncn5C
    )cc3n2C(=O)OC(C)(C)C; Clc2cc(c1cncn1C)cc
    c2Nc5ncc4c(n(c(c3cn(nc3)C)c4)C(=O)OC(C)(
    C)C)c5; CC(C)(C)OC(=O)n1c2cc(ncc2cc1c3cn
    n(c3)C)Nc4ccc(cc4Cl)c5cncn5C    		 tert-butyl 6-{[2-chloro-4-(1-methyl-1H-imidazol-5-yl)phenyl]amino}-2-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridine-1-carboxylate
    42477
    X22
    CHEMBL573550
    ZINC000039090749    		 18 C28 H36 N4 O4 InChI=1S/C28H36N4O4/c1-2-
    22(29)26(34)31-25-20(17-3
    3)13-14-21-15-16-23(32(21
    )28(25)36)27(35)30-24(18-
    9-5-3-6-10-18)19-11-7-4-8
    -12-19/h3-12,20-25,33H,2,
    13-17,29H2,1H3,(H,30,35)(
    H,31,34)/t20-,21+,22+,23+
    ,25+/m1/s1;
    WXYVFFGXHFXTLU-FCRIMTMASA-N    		 CC[C@@H](C(=O)N[C@H]1[C@H](CC[C@H]2CC[C@
    H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CO)N
    ; O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC
    (=O)C(N)CC)C(CCC3CC4)CO; CC[CH](N)C(=O)N
    [CH]1[CH](CO)CC[CH]2CC[CH](N2C1=O)C(=O)N
    C(c3ccccc3)c4ccccc4; CC[C@H](N)C(=O)N[C@
    H]1[C@@H](CO)CC[C@H]2CC[C@H](N2C1=O)C(=O
    )NC(c3ccccc3)c4ccccc4; CCC(C(=O)NC1C(CCC
    2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CO
    )N    		 (3S,6S,7S,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-N-(diphenylmethyl)-7-(hydroxymethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide;
    2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-hydroxymethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide
    42478
    X23
    CHEMBL575807
    ZINC000039091380    		 14 C28 H37 N5 O3 InChI=1S/C28H37N5O3/c1-2-
    22(30)26(34)32-25-20(17-2
    9)13-14-21-15-16-23(33(21
    )28(25)36)27(35)31-24(18-
    9-5-3-6-10-18)19-11-7-4-8
    -12-19/h3-12,20-25H,2,13-
    17,29-30H2,1H3,(H,31,35)(
    H,32,34)/t20-,21+,22+,23+
    ,25+/m1/s1;
    XXJHZERDDCOFPK-FCRIMTMASA-N    		 CC[C@H](N)C(=O)N[C@H]1[C@@H](CN)CC[C@H]2
    CC[C@H](N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4
    ; O=C(NC(c1ccccc1)c2ccccc2)C4N3C(=O)C(NC
    (=O)C(N)CC)C(CCC3CC4)CN; CC[CH](N)C(=O)N
    [CH]1[CH](CN)CC[CH]2CC[CH](N2C1=O)C(=O)N
    C(c3ccccc3)c4ccccc4; CC[C@@H](C(=O)N[C@H
    ]1[C@H](CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c
    3ccccc3)c4ccccc4)CN)N; CCC(C(=O)NC1C(CCC
    2CCC(N2C1=O)C(=O)NC(c3ccccc3)c4ccccc4)CN
    )N    		 (3S,6S,7R,9aS)-6-{[(2S)-2-aminobutanoyl]amino}-7-(aminomethyl)-N-(diphenylmethyl)-5-oxooctahydro-1H-pyrrolo[1,2-a]azepine-3-carboxamide;
    2(S),3(S),6(S),7(S),9a(S) 6-(2-Amino-butyrylamino)-7-aminomethyl-5-oxo-octahydro-pyrrolo[1,2-a]azepine-3-carboxylic acid benzhydryl-amide
    42479
    X24
    CHEMBL1615283    		 3 C30 H38 N4 O3 InChI=1S/C30H38N4O3/c1-30
    (2,3)37-29(36)33-19-22-10
    -8-21(9-11-22)18-32-28(35
    )25-16-27(23-14-12-20(17-
    31)13-15-23)34-26-7-5-4-6
    -24(25)26/h4-7,12-16,21-2
    2H,8-11,17-19,31H2,1-3H3,
    (H,32,35)(H,33,36)/t21-,2
    2-;
    XMVDERVZJOZBTJ-HZCBDIJESA-N    		 CC(C)(C)OC(=O)NC[CH]1CC[CH](CC1)CNC(=O)c
    2cc(nc3ccccc23)c4ccc(CN)cc4; O=C(OC(C)(C
    )C)NCC1CCC(CC1)CNC(=O)c2c4ccccc4nc(c2)c3
    ccc(cc3)CN; CC(C)(C)OC(=O)NCC1CCC(CC1)CN
    C(=O)c2cc(nc3c2cccc3)c4ccc(cc4)CN; CC(C)
    (C)OC(=O)NC[C@H]1CC[C@@H](CC1)CNC(=O)c2c
    c(nc3ccccc23)c4ccc(CN)cc4    		 TERT-BUTYL [(TRANS-4-{[({2-[4-(AMINOMETHYL)PHENYL]QUINOLIN-4-YL}CARBONYL)AMINO]METHYL}CYCLOHEXYL)METHYL]CARBAMATE
    42480
    X25
    CHEMBL2171217
    ZINC000095556342    		 3 C23 H23 N3 O3 InChI=1S/C23H23N3O3/c1-15
    -21-18(27-17-10-12-24-13-
    11-17)8-5-9-19(21)28-22(1
    5)23-25-20(26-29-23)14-16
    -6-3-2-4-7-16/h2-9,17,24H
    ,10-14H2,1H3;
    QVBWWXFSCCHYFK-UHFFFAOYSA-N    		 Cc1c2c(cccc2OC3CCNCC3)oc1c4nc(no4)Cc5ccc
    cc5; Cc1c(oc2cccc(OC3CCNCC3)c12)c4onc(Cc
    5ccccc5)n4; n1c(onc1Cc2ccccc2)c4oc5cccc(
    OC3CCNCC3)c5c4C    		 4-{[2-(3-benzyl-1,2,4-oxadiazol-5-yl)-3-methyl-1-benzofuran-4-yl]oxy}piperidine
    42481
    X26    		 1 C37 H48 N8 O3 InChI=1S/C37H48N8O3/c1-25
    (2)48-33-23-26(35(46)44-1
    7-15-27(16-18-44)43-21-19
    -41(3)20-22-43)13-14-30(3
    3)39-37-38-24-32-34(40-37
    )45(28-9-5-6-10-28)31-12-
    8-7-11-29(31)36(47)42(32)
    4/h7-8,11-14,23-25,27-28H
    ,5-6,9-10,15-22H2,1-4H3,(
    H,38,39,40);
    BSUIAMSRPQCIKT-UHFFFAOYSA-N    		 CC(C)Oc1cc(ccc1Nc2ncc3N(C)C(=O)c4ccccc4N
    (C5CCCC5)c3n2)C(=O)N6CCC(CC6)N7CCN(C)CC7
    ; O=C3c1c(cccc1)N(C2CCCC2)c4c(N3C)cnc(n4
    )Nc5ccc(cc5OC(C)C)C(=O)N6CCC(CC6)N7CCN(C
    )CC7; CC(C)Oc1cc(ccc1Nc2ncc3c(n2)N(c4ccc
    cc4C(=O)N3C)C5CCCC5)C(=O)N6CCC(CC6)N7CCN
    (CC7)C    		 11-cyclopentyl-5-methyl-2-({4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]-2-[(propan-2-yl)oxy]phenyl}amino)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    42482
    X27    		 1 C27 H33 N7 O2 InChI=1S/C27H33N7O2/c1-18
    (2)34-21-9-7-6-8-20(21)26
    (35)32(4)23-17-28-27(30-2
    5(23)34)29-19-10-11-22(24
    (16-19)36-5)33-14-12-31(3
    )13-15-33/h6-11,16-18H,12
    -15H2,1-5H3,(H,28,29,30);
    OIBWIGLECGTHPO-UHFFFAOYSA-N    		 CC(C)N1c2ccccc2C(=O)N(c3c1nc(nc3)Nc4ccc(
    c(c4)OC)N5CCN(CC5)C)C; COc1cc(Nc2ncc3N(C
    )C(=O)c4ccccc4N(C(C)C)c3n2)ccc1N5CCN(C)C
    C5; O=C2N(c1cnc(nc1N(c3c2cccc3)C(C)C)Nc4
    ccc(c(c4)OC)N5CCN(CC5)C)C    		 2-{[3-methoxy-4-(4-methylpiperazin-1-yl)phenyl]amino}-5-methyl-11-(propan-2-yl)-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    42483
    X28
    CHEMBL4457557
    ZINC000584905753    		 2 C23 H21 N O3 InChI=1S/C23H21NO3/c24-23
    (27)20-11-9-18(13-16-5-2-
    1-3-6-16)15-21(20)19-8-4-
    7-17(14-19)10-12-22(25)26
    /h1-9,11,14-15H,10,12-13H
    2,(H2,24,27)(H,25,26);
    UHEGDWIZAOPGIY-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2ccc(c(c2)c3cccc(c3)CCC(=O)O
    )C(=O)N; NC(=O)c1ccc(Cc2ccccc2)cc1c3cccc
    (CCC(O)=O)c3    		 3-(5'-BENZYL-2'-CARBAMOYLBIPHENYL-3-YL)PROPANOIC ACID
    42484
    X29
    ZINC000098209600    		 1 C12 H7 Br Cl N3 O2 InChI=1S/C12H7BrClN3O2/c1
    3-6-1-2-11-15-16-12(17(11
    )5-6)7-3-8(14)10(19)4-9(7
    )18/h1-5,18-19H;
    NLZHDDXNSHMPRC-UHFFFAOYSA-N    		 Clc3cc(c1nnc2ccc(Br)cn12)c(O)cc3O; c1cc2
    nnc(n2cc1Br)c3cc(c(cc3O)O)Cl; Oc1cc(O)c(
    cc1Cl)c2nnc3ccc(Br)cn23    		 4-(6-bromo[1,2,4]triazolo[4,3-a]pyridin-3-yl)-6-chlorobenzene-1,3-diol
    42485
    X2A
    ZINC000205036373    		 2 C50 H58 N6 O8 InChI=1S/C50H58N6O8/c51-3
    1-33-7-1-9-37(27-33)35-15
    -23-55(24-16-35)43(57)39-
    11-3-13-41(29-39)53-45(59
    )49(62)48(21-6-22-48)63-5
    0(64-49,47(61)19-5-20-47)
    46(60)54-42-14-4-12-40(30
    -42)44(58)56-25-17-36(18-
    26-56)38-10-2-8-34(28-38)
    32-52/h1-4,7-14,27-30,35-
    36,61-62H,5-6,15-26,31-32
    ,51-52H2,(H,53,59)(H,54,6
    0)/t49-,50+/m0/s1;
    SNRGDRCFKQFZAO-LOYCUKJKSA-N    		 NCc1cccc(c1)[C@@H]2CCN(CC2)C(=O)c3cccc(N
    C(=O)[C@]4(O)O[C@](OC45CCC5)(C(=O)Nc6ccc
    c(c6)C(=O)N7CC[C@@H](CC7)c8cccc(CN)c8)C9
    (O)CCC9)c3; NCc1cccc(c1)[CH]2CCN(CC2)C(=
    O)c3cccc(NC(=O)[C]4(O)O[C](OC45CCC5)(C(=
    O)Nc6cccc(c6)C(=O)N7CC[CH](CC7)c8cccc(CN
    )c8)C9(O)CCC9)c3; c1cc(cc(c1)C2CCN(CC2)C
    (=O)c3cccc(c3)NC(=O)C4(C5(CCC5)OC(O4)(C(
    =O)Nc6cccc(c6)C(=O)N7CCC(CC7)c8cccc(c8)C
    N)C9(CCC9)O)O)CN; c1cc(cc(c1)C2CCN(CC2)C
    (=O)c3cccc(c3)NC(=O)[C@]4(C5(CCC5)O[C@@]
    (O4)(C(=O)Nc6cccc(c6)C(=O)N7CCC(CC7)c8cc
    cc(c8)CN)C9(CCC9)O)O)CN; O=C(N2CCC(c1ccc
    c(c1)CN)CC2)c3cc(ccc3)NC(=O)C5(O)OC(OC45
    CCC4)(C(=O)Nc8cc(C(=O)N7CCC(c6cccc(c6)CN
    )CC7)ccc8)C9(O)CCC9    		 (6S,8R)-N,N'-bis[3-({4-[3-(aminomethyl)phenyl]piperidin-1-yl}carbonyl)phenyl]-8-hydroxy-6-(1-hydroxycyclobutyl)-5,7-dioxaspiro[3.4]octane-6,8-dicarboxamide
    42486
    X2B    		 1 C56 H43 Ir N7 O2 InChI=1S/C26H23N5O2.2C15H
    10N.Ir/c32-25(21-6-2-1-3-
    7-21)31-24(16-19-11-14-27
    -15-12-19)26(33)30-18-20-
    9-10-23(29-17-20)22-8-4-5
    -13-28-22;2*1-2-6-12(7-3-
    1)15-11-10-13-8-4-5-9-14(
    13)16-15;/h1-15,17,24H,16
    ,18H2,(H,30,33)(H,31,32);
    2*1-6,8-11H;/q;;;+1/t24-;
    ;;/m0.../s1;
    BFGVORUPINRCOM-VRMKZKMYSA-N    		 c1ccc(cc1)C(=O)N[C@@H](Cc2ccncc2)C(=O)NC
    C3=C[N]4=C(C=C3)C5=[N]([Ir+]467(c8ccccc8
    C9=[N]6c1ccccc1C=C9)c1ccccc1C1=CC=C2C=CC
    =CC2=[N]71)C=CC=C5; c1ccc(cc1)C(=O)NC(Cc
    2ccncc2)C(=O)NCC3=C[N]4=C(C=C3)C5=[N]([I
    r+]467(c8ccccc8C9=[N]6c1ccccc1C=C9)c1ccc
    cc1C1=CC=C2C=CC=CC2=[N]71)C=CC=C5; O=C(N
    Cc1ccc(nc1)c2ccccn2)[CH](Cc3ccncc3)NC(=O
    )c4ccccc4.[Ir+](c5ccccc5c6ccc7ccccc7n6)c
    8ccccc8c9ccc%10ccccc%10n9; O=C(NCc1ccc(n
    c1)c2ccccn2)[C@H](Cc3ccncc3)NC(=O)c4cccc
    c4.[Ir+](c5ccccc5c6ccc7ccccc7n6)c8ccccc8
    c9ccc%10ccccc%10n9; O=C(NCc1ccc2c3ccccn3
    [Ir+]34(c5ccccc5c5ccc6ccccc6n53)(c3ccccc
    3c3ccc5ccccc5n34)n2c1)C(NC(=O)c1ccccc1)C
    c1ccncc1    		 {N-[1-{[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]amino}-1-oxo-3-(pyridin-4-yl)propan-2-yl]benzamide}bis[2-(quinolin-2-yl-kappaN)phenyl-kappaC~1~]iridium(1+)
    42487
    X2C
    ZINC000095592860    		 2 C23 H32 N4 O InChI=1S/C23H32N4O/c1-15-
    4-3-5-17(8-15)20-12-21(20
    )26-6-7-28-22-14-25-13-18
    (22)11-19-9-16(2)10-23(24
    )27-19/h3-5,8-10,18,20-22
    ,25-26H,6-7,11-14H2,1-2H3
    ,(H2,24,27)/t18-,20+,21-,
    22+/m1/s1;
    AMEMBWOWTMXVHT-ZDFPQIBNSA-N    		 Cc1cccc(c1)C2CC2NCCOC3CNCC3Cc4cc(cc(n4)N
    )C; Cc1cccc(c1)[C@@H]2C[C@H]2NCCO[C@H]3C
    NC[C@H]3Cc4cc(cc(n4)N)C; O(CCNC2CC2c1ccc
    c(c1)C)C3C(CNC3)Cc4nc(N)cc(c4)C; Cc1cccc
    (c1)[C@@H]2C[C@H]2NCCO[C@H]3CNC[C@H]3Cc4
    cc(C)cc(N)n4; Cc1cccc(c1)[CH]2C[CH]2NCCO
    [CH]3CNC[CH]3Cc4cc(C)cc(N)n4    		 4-methyl-6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-methylphenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}pyridin-2-amine
    42488
    X2D
    ZINC000095589939    		 4 C22 H29 Cl N4 O InChI=1S/C22H29ClN4O/c1-1
    4-7-18(27-22(24)8-14)10-1
    6-12-25-13-21(16)28-6-5-2
    6-20-11-19(20)15-3-2-4-17
    (23)9-15/h2-4,7-9,16,19-2
    1,25-26H,5-6,10-13H2,1H3,
    (H2,24,27)/t16-,19+,20-,2
    1+/m1/s1;
    SLFXGXAWJWFFCO-RCOXNQKVSA-N    		 Cc1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@@
    H]3C[C@H]3c4cccc(c4)Cl; Cc1cc(N)nc(C[CH]
    2CNC[CH]2OCCN[CH]3C[CH]3c4cccc(Cl)c4)c1;
    Cc1cc(nc(c1)N)CC2CNCC2OCCNC3CC3c4cccc(c
    4)Cl; Clc1cccc(c1)C4CC4NCCOC2C(CNC2)Cc3n
    c(N)cc(c3)C; Cc1cc(N)nc(C[C@@H]2CNC[C@@H
    ]2OCCN[C@@H]3C[C@H]3c4cccc(Cl)c4)c1    		 6-{[(3R,4R)-4-(2-{[(1R,2S)-2-(3-chlorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    42489
    X2E
    CHEMBL2365462
    ZINC000095586845    		 4 C22 H31 F N4 O InChI=1S/C22H31FN4O/c1-15
    -8-20(27-22(24)9-15)12-18
    -13-25-14-21(18)28-7-6-26
    -16(2)10-17-4-3-5-19(23)1
    1-17/h3-5,8-9,11,16,18,21
    ,25-26H,6-7,10,12-14H2,1-
    2H3,(H2,24,27)/t16-,18-,2
    1+/m1/s1;
    AUSIEXNWJKDTQY-BLIXFSHQSA-N    		 C[C@H](Cc1cccc(F)c1)NCCO[C@H]2CNC[C@H]2C
    c3cc(C)cc(N)n3; Cc1cc(nc(c1)N)CC2CNCC2OC
    CNC(C)Cc3cccc(c3)F; C[CH](Cc1cccc(F)c1)N
    CCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3; Fc1cccc
    (c1)CC(NCCOC2C(CNC2)Cc3nc(N)cc(c3)C)C; C
    c1cc(nc(c1)N)C[C@@H]2CNC[C@@H]2OCCN[C@H]
    (C)Cc3cccc(c3)F    		 6-{[(3R,4R)-4-(2-{[(2R)-1-(3-fluorophenyl)propan-2-yl]amino}ethoxy)pyrrolidin-3-yl]methyl}-4-methylpyridin-2-amine
    42490
    X2F    		 9 C5 H9 F O4 InChI=1S/C5H9FO4/c6-3-4(8
    )2(7)1-10-5(3)9/h2-5,7-9H
    ,1H2/t2-,3-,4+,5+/m1/s1;
    YVMHSZGJGHRGOD-MBMOQRBOSA-N    		 O[CH]1CO[CH](O)[CH](F)[CH]1O; C1[C@H]([C
    @@H]([C@H]([C@H](O1)O)F)O)O; C1C(C(C(C(O
    1)O)F)O)O; O[C@@H]1CO[C@H](O)[C@H](F)[C@
    H]1O; FC1C(O)C(O)COC1O    		 2-deoxy-2-fluoro-alpha-D-xylopyranose;
    2-DEOXY-2-FLUORO XYLOPYRANOSE;
    2-deoxy-2-fluoro-alpha-D-xylose;
    2-deoxy-2-fluoro-D-xylose;
    2-deoxy-2-fluoro-xylose
    42491
    X2G
    CHEMBL4781540    		 1 C21 H15 F2 N3 O7 S InChI=1S/C21H15F2N3O7S/c2
    2-15-10-14(2-1-6-24)11-17
    (12-15)32-18-4-3-16(33-34
    (23,29)30)13-19(18)31-9-8
    -26-7-5-20(27)25-21(26)28
    /h1-5,7,10-13H,8-9H2,(H,2
    5,27,28)/b2-1+;
    HGGIZBJCOFSILC-OWOJBTEDSA-N    		 Fc1cc(Oc2ccc(O[S](F)(=O)=O)cc2OCCN3C=CC(
    =O)NC3=O)cc(C=CC#N)c1; [C@H](=CC#N)c1cc(
    cc(c1)Oc2ccc(cc2OCCN3C(NC(=O)C=C3)=O)OS(
    =O)(=O)F)F; c1cc(c(cc1OS(=O)(=O)F)OCCN2C
    =CC(=O)NC2=O)Oc3cc(cc(c3)F)/C=C/C#N; c1c
    c(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O)Oc
    3cc(cc(c3)F)C=CC#N; Fc1cc(Oc2ccc(O[S](F)
    (=O)=O)cc2OCCN3C=CC(=O)NC3=O)cc(\C=C\C#N
    )c1    		 4-{3-[(E)-2-cyanoethenyl]-5-fluorophenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
    42492
    X2H    		 1 C22 H32 N6 InChI=1S/C22H32N6/c1-17(2
    )19-16-26-28-21(25-15-18-
    10-6-5-7-11-18)14-20(27-2
    2(19)28)24-13-9-4-3-8-12-
    23/h5-7,10-11,14,16-17,25
    H,3-4,8-9,12-13,15,23H2,1
    -2H3,(H,24,27);
    DNYBIOICMDTDAP-UHFFFAOYSA-N    		 CC(C)c1cnn2c(NCc3ccccc3)cc(NCCCCCCN)nc12
    ; CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NCCCCCCN    		 ~{N}5-(6-azanylhexyl)-~{N}7-(phenylmethyl)-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
    42493
    X2I    		 9 C33 H40 N4 O6 InChI=1S/C33H40N4O6/c1-7-
    20-19(6)32(42)37-27(20)14
    -25-18(5)23(10-12-31(40)4
    1)29(35-25)15-28-22(9-11-
    30(38)39)17(4)24(34-28)13
    -26-16(3)21(8-2)33(43)36-
    26/h8,14,26,34-35H,2,7,9-
    13,15H2,1,3-6H3,(H,36,43)
    (H,37,42)(H,38,39)(H,40,4
    1)/b27-14-/t26-/m1/s1;
    VPVJAAZCMDJQMG-WLUDIELQSA-N    		 O=C(O)CCc1c(C)c(/C=C2\NC(=O)C(C)=C2CC)[N
    H]c1Cc1[NH]c(CC2NC(=O)C(C=C)=C2C)c(C)c1C
    CC(=O)O; CCC1=C(C)C(=O)N\C1=C/c2[nH]c(Cc
    3[nH]c(C[C@H]4NC(=O)C(=C4C)C=C)c(C)c3CCC
    (O)=O)c(CCC(O)=O)c2C; CCC1=C(C(=O)NC1=Cc
    2c(c(c([nH]2)Cc3c(c(c([nH]3)CC4C(=C(C(=O
    )N4)C=C)C)C)CCC(=O)O)CCC(=O)O)C)C; CCC\1
    =C(C(=O)N/C1=C\c2c(c(c([nH]2)Cc3c(c(c([n
    H]3)C[C@@H]4C(=C(C(=O)N4)C=C)C)C)CCC(=O)
    O)CCC(=O)O)C)C; CCC1=C(C)C(=O)NC1=Cc2[nH
    ]c(Cc3[nH]c(C[CH]4NC(=O)C(=C4C)C=C)c(C)c
    3CCC(O)=O)c(CCC(O)=O)c2C    		 (15,16)-DIHYDROBILIVERDIN (SINGLY LINKED);
    3-(2-{[3-(2-carboxyethyl)-5-{[(2R)-4-ethenyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-yl]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-[(Z)-(3-ethyl-4-methyl-5-oxo-1,5-dihydro-2H-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl)propanoic acid
    42494
    X2J
    CHEMBL4777651    		 1 C21 H15 Cl F N3 O7 S InChI=1S/C21H15ClFN3O7S/c
    22-15-10-14(2-1-6-24)11-1
    7(12-15)32-18-4-3-16(33-3
    4(23,29)30)13-19(18)31-9-
    8-26-7-5-20(27)25-21(26)2
    8/h1-5,7,10-13H,8-9H2,(H,
    25,27,28)/b2-1+;
    RUPMZEQONCTYBJ-OWOJBTEDSA-N    		 c1cc(c(cc1OS(=O)(=O)F)OCCN2C=CC(=O)NC2=O
    )Oc3cc(cc(c3)Cl)C=CC#N; c1cc(c(cc1OS(=O)
    (=O)F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)
    /C=C/C#N; F[S](=O)(=O)Oc1ccc(Oc2cc(Cl)cc
    (\C=C\C#N)c2)c(OCCN3C=CC(=O)NC3=O)c1; [C
    @H](C#N)=Cc1cc(cc(c1)Oc2ccc(cc2OCCN3C(NC
    (=O)C=C3)=O)OS(=O)(=O)F)Cl; F[S](=O)(=O)
    Oc1ccc(Oc2cc(Cl)cc(C=CC#N)c2)c(OCCN3C=CC
    (=O)NC3=O)c1    		 4-{3-chloro-5-[(E)-2-cyanoethenyl]phenoxy}-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
    42495
    X2K
    CHEMBL597181
    ZINC000045364366    		 1 C15 H15 N3 O InChI=1S/C15H15N3O/c1-8-5
    -9(2)17-14(8)7-12-11-6-10
    (16)3-4-13(11)18-15(12)19
    /h3-7,17H,16H2,1-2H3,(H,1
    8,19)/b12-7-;
    XYONNOXYJMPBMA-GHXNOFRVSA-N    		 O=C2C(\c1cc(ccc1N2)N)=C/c3c(cc(n3)C)C; C
    c1[nH]c(C=C2C(=O)Nc3ccc(N)cc23)c(C)c1; C
    c1[nH]c(\C=C\2C(=O)Nc3ccc(N)cc\23)c(C)c1
    ; Cc1cc([nH]c1C=C2c3cc(ccc3NC2=O)N)C; Cc
    1cc([nH]c1\C=C/2\c3cc(ccc3NC2=O)N)C    		 (3Z)-5-amino-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-1,3-dihydro-2H-indol-2-one
    42496
    X2L
    CHEMBL591696
    ZINC000045338024    		 1 C16 H14 N2 O2 InChI=1S/C16H14N2O2/c1-20
    -12-5-2-10(3-6-12)8-14-13
    -9-11(17)4-7-15(13)18-16(
    14)19/h2-9H,17H2,1H3,(H,1
    8,19)/b14-8-;
    DYCBCUFDDRQCID-ZSOIEALJSA-N    		 COc1ccc(cc1)\C=C/2\c3cc(ccc3NC2=O)N; O=C
    2C(\c1cc(ccc1N2)N)=C/c3ccc(OC)cc3; COc1c
    cc(cc1)C=C2C(=O)Nc3ccc(N)cc23; COc1ccc(c
    c1)C=C2c3cc(ccc3NC2=O)N; COc1ccc(cc1)\C=
    C\2C(=O)Nc3ccc(N)cc\23    		 (3Z)-5-AMINO-3-[(4-METHOXYPHENYL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE
    42497
    X2M
    CHEMBL276711
    DB06436
    ZINC000012410091    		 2 C15 H14 N2 O InChI=1S/C15H14N2O/c1-9-7
    -10(2)16-14(9)8-12-11-5-3
    -4-6-13(11)17-15(12)18/h3
    -8,16H,1-2H3,(H,17,18)/b1
    2-8-;
    WUWDLXZGHZSWQZ-WQLSENKSSA-N    		 Cc1cc([nH]c1C=C2c3ccccc3NC2=O)C; Cc1cc([
    nH]c1\C=C/2\c3ccccc3NC2=O)C; Cc1[nH]c(\C
    =C2/C(=O)Nc3ccccc23)c(C)c1; Cc1[nH]c(C=C
    2C(=O)Nc3ccccc23)c(C)c1; O=C2C(\c1ccccc1
    N2)=C/c3c(cc(n3)C)C    		 (3Z)-3-[(3,5-DIMETHYL-1H-PYRROL-2-YL)METHYLIDENE]-1,3-DIHYDRO-2H-INDOL-2-ONE
    42498
    X2N
    CHEMBL1397
    DB01263
    ZINC000003938482    		 11 C37 H42 F2 N8 O4 InChI=1S/C37H42F2N8O4/c1-
    3-35(26(2)48)47-36(49)46(
    25-42-47)31-7-5-29(6-8-31
    )43-14-16-44(17-15-43)30-
    9-11-32(12-10-30)50-20-27
    -19-37(51-21-27,22-45-24-
    40-23-41-45)33-13-4-28(38
    )18-34(33)39/h4-13,18,23-
    27,35,48H,3,14-17,19-22H2
    ,1-2H3/t26-,27+,35-,37-/m
    0/s1;
    RAGOYPUPXAKGKH-XAKZXMRKSA-N    		 CC[C@@H]([C@H](C)O)N1N=CN(C1=O)c2ccc(cc2
    )N3CCN(CC3)c4ccc(OC[C@@H]5CO[C@@](C5)(Cn
    6cncn6)c7ccc(F)cc7F)cc4; O=C1N(N=CN1c2cc
    c(cc2)N7CCN(c6ccc(OCC3CC(OC3)(c4ccc(F)cc
    4F)Cn5ncnc5)cc6)CC7)C(CC)C(O)C; CCC(C(C)
    O)N1C(=O)N(C=N1)c2ccc(cc2)N3CCN(CC3)c4cc
    c(cc4)OCC5CC(OC5)(Cn6cncn6)c7ccc(cc7F)F;
    CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)c2ccc(
    cc2)N3CCN(CC3)c4ccc(cc4)OC[C@H]5C[C@](OC
    5)(Cn6cncn6)c7ccc(cc7F)F; CC[CH]([CH](C)
    O)N1N=CN(C1=O)c2ccc(cc2)N3CCN(CC3)c4ccc(
    OC[CH]5CO[C](C5)(Cn6cncn6)c7ccc(F)cc7F)c
    c4    		 POSACONAZOLE
    42499
    X2O
    ZINC000064744240    		 3 C20 H25 N O2 S InChI=1S/C20H25NO2S/c1-3-
    15(2)20(16-10-6-4-7-11-16
    ,17-12-8-5-9-13-17)24-14-
    18(21)19(22)23/h4-13,15,1
    8H,3,14,21H2,1-2H3,(H,22,
    23)/t15-,18+/m1/s1;
    AEXWHNCQYTYTMP-QAPCUYQASA-N    		 CC[C@@H](C)C(c1ccccc1)(c2ccccc2)SC[C@@H]
    (C(=O)O)N; CC[CH](C)C(SC[CH](N)C(O)=O)(c
    1ccccc1)c2ccccc2; CCC(C)C(c1ccccc1)(c2cc
    ccc2)SCC(C(=O)O)N; CC[C@@H](C)C(SC[C@H](
    N)C(O)=O)(c1ccccc1)c2ccccc2; O=C(O)C(N)C
    SC(c1ccccc1)(c2ccccc2)C(C)CC    		 (2R)-2-AMINO-3-[(2R)-2-METHYL-1,1-DIPHENYL-BUTYL]SULFANYL-PROPANOIC ACID;
    S-[(2R)-2-METHYL-1,1-DIPHENYLBUTYL]-L-CYSTEINE
    42500
    X2P
    CHEMBL3623814
    ZINC000222573185    		 1 C25 H25 Cl F N3 O5 InChI=1S/C25H25ClFN3O5/c1
    -12(31)10-29-23(34)20-15-
    5-7-28(11-13-2-3-18(27)17
    (26)8-13)22(33)19(15)21(3
    2)24(35)30(20)25(29)6-4-1
    4-9-16(14)25/h2-3,8,12,14
    ,16,31-32H,4-7,9-11H2,1H3
    /t12-,14-,16+,25+/m0/s1;
    SUYSDXIXCVFTRC-UCVJIWRCSA-N    		 C[C@@H](CN1C(=O)C2=C3CCN(C(=O)C3=C(C(=O)
    N2[C@@]14CC[C@@H]5[C@H]4C5)O)Cc6ccc(c(c6
    )Cl)F)O; CC(CN1C(=O)C2=C3CCN(C(=O)C3=C(C
    (=O)N2C14CCC5C4C5)O)Cc6ccc(c(c6)Cl)F)O;
    C[CH](O)CN1C(=O)C2=C3CCN(Cc4ccc(F)c(Cl)c
    4)C(=O)C3=C(O)C(=O)N2[C]15CC[CH]6C[CH]56
    ; C[C@H](O)CN1C(=O)C2=C3CCN(Cc4ccc(F)c(C
    l)c4)C(=O)C3=C(O)C(=O)N2[C@@]15CC[C@H]6C
    [C@@H]56; N13C5(N(CC(C)O)C(C1=C4CCN(Cc2c
    cc(F)c(c2)Cl)C(C4=C(C3=O)O)=O)=O)CCC6CC5
    6    		 (1R,2R,5S)-8'-(3-chloro-4-fluorobenzyl)-6'-hydroxy-2'-[(2S)-2-hydroxypropyl]-9',10'-dihydro-2'H-spiro[bicyclo[3.1.0]hexane-2,3'-imidazo[5,1-a][2,6]naphthyridine]-1',5',7'(8'H)-trione
    42501
    X2Q    		 2 C53 H38 Ir N6 O S2 InChI=1S/C19H18N4O.2C17H1
    0NS.Ir/c24-19(7-5-15-8-11
    -20-12-9-15)23-14-16-4-6-
    18(22-13-16)17-3-1-2-10-2
    1-17;2*1-3-7-14-12(5-1)9-
    10-15(18-14)17-11-13-6-2-
    4-8-16(13)19-17;/h1-4,6,8
    -13H,5,7,14H2,(H,23,24);2
    *1-10H;/q;;;+1;
    LARUPIXEODYXGB-UHFFFAOYSA-N    		 O=C(CCc1ccncc1)NCc2ccc(nc2)c3ccccn3.s4c5
    ccccc5c([Ir+]c6c(sc7ccccc67)c8ccc9ccccc9
    n8)c4c%10ccc%11ccccc%11n%10; O=C(CCc1ccn
    cc1)NCc1ccc2c3ccccn3[Ir+]34(c5c6ccccc6sc
    5c5ccc6ccccc6n53)(c3c5ccccc5sc3c3ccc5ccc
    cc5n34)n2c1; c1ccc2c(c1)C=CC3=[N]2[Ir+]4
    5(c6c3sc7c6cccc7)(c8c9ccccc9sc8C1=CC=C2C
    =CC=CC2=[N]41)[N]1=C(C=CC=C1)C1=[N]5C=C(
    C=C1)CNC(=O)CCc1ccncc1    		 {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-4-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+)
    42502
    X2R    		 1 C13 H25 N3 O7 S2 InChI=1S/C13H25N3O7S2/c1-
    7(2)12(25(21,22)23)16-11(
    18)9(6-24)15-10(17)5-3-4-
    8(14)13(19)20/h7-9,12,24H
    ,3-6,14H2,1-2H3,(H,15,17)
    (H,16,18)(H,19,20)(H,21,2
    2,23)/t8-,9-,12+/m0/s1;
    SLYPAEUXHCDCFQ-HOTUBEGUSA-N    		 CC(C)C(NC(=O)C(CS)NC(=O)CCCC(C(=O)O)N)S(
    =O)(=O)O; CC(C)[C@H](NC(=O)[C@H](CS)NC(=
    O)CCC[C@H](N)C(O)=O)[S](O)(=O)=O; CC(C)[
    CH](NC(=O)[CH](CS)NC(=O)CCC[CH](N)C(O)=O
    )[S](O)(=O)=O; CC(C)[C@H](NC(=O)[C@H](CS
    )NC(=O)CCC[C@@H](C(=O)O)N)S(=O)(=O)O    		 (2~{S})-2-azanyl-6-[[(2~{R})-1-[[(1~{R})-2-methyl-1-sulfo-propyl]amino]-1-oxidanylidene-3-sulfanyl-propan-2-yl]amino]-6-oxidanylidene-hexanoic acid
    42503
    X2S
    CHEMBL4749553    		 1 C19 H13 Cl F N3 O7 S InChI=1S/C19H13ClFN3O7S/c
    20-13-7-12(11-22)8-15(9-1
    3)30-16-2-1-14(31-32(21,2
    7)28)10-17(16)29-6-5-24-4
    -3-18(25)23-19(24)26/h1-4
    ,7-10H,5-6H2,(H,23,25,26);
    RUICQBSNQUGNNJ-UHFFFAOYSA-N    		 N#Cc3cc(Oc1c(cc(cc1)OS(=O)(=O)F)OCCN2C=C
    C(=O)NC2=O)cc(c3)Cl; c1cc(c(cc1OS(=O)(=O
    )F)OCCN2C=CC(=O)NC2=O)Oc3cc(cc(c3)Cl)C#N
    ; F[S](=O)(=O)Oc1ccc(Oc2cc(Cl)cc(c2)C#N)
    c(OCCN3C=CC(=O)NC3=O)c1    		 4-(3-chloro-5-cyanophenoxy)-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
    42504
    X2T    		 1 C16 H15 Cl2 N O3 InChI=1S/C16H15Cl2NO3/c1-
    7-11(17)6-5-10(13(7)18)14
    (20)12-8(2)19(9-3-4-9)16(
    22)15(12)21/h5-6,8-9,21H,
    3-4H2,1-2H3/t8-/m1/s1;
    AYQFVTHMLWNKHQ-MRVPVSSYSA-N    		 C[C@H]1N(C2CC2)C(=O)C(=C1C(=O)c3ccc(Cl)c
    (C)c3Cl)O; C[CH]1N(C2CC2)C(=O)C(=C1C(=O)
    c3ccc(Cl)c(C)c3Cl)O; Cc1c(ccc(c1Cl)C(=O)
    C2=C(C(=O)N([C@@H]2C)C3CC3)O)Cl; Cc1c(cc
    c(c1Cl)C(=O)C2=C(C(=O)N(C2C)C3CC3)O)Cl    		 (2R)-3-[2,4-bis(chloranyl)-3-methyl-phenyl]carbonyl-1-cyclopropyl-2-methyl-4-oxidanyl-2H-pyrrol-5-one
    42505
    X2U    		 1 C30 H37 N5 O9 S InChI=1S/C30H37N5O9S/c31-
    45(41,42)21-10-8-20(9-11-
    21)27(37)33-15-5-19-44-17
    -2-1-16-43-18-4-14-32-23-
    7-3-6-22-26(23)30(40)35(2
    9(22)39)24-12-13-25(36)34
    -28(24)38/h3,6-11,24,32H,
    1-2,4-5,12-19H2,(H,33,37)
    (H2,31,41,42)(H,34,36,38)
    /t24-/m1/s1;
    RBECNOZCCFLMDH-XMMPIXPASA-N    		 c1cc2c(c(c1)NCCCOCCCCOCCCNC(=O)c3ccc(cc3
    )S(=O)(=O)N)C(=O)N(C2=O)C4CCC(=O)NC4=O;
    c1cc2c(c(c1)NCCCOCCCCOCCCNC(=O)c3ccc(cc3
    )S(=O)(=O)N)C(=O)N(C2=O)[C@@H]4CCC(=O)NC
    4=O; NS(=O)(=O)c1ccc(cc1)C(=O)NCCCOCCCCO
    CCCNc1cccc2C(=O)N(C(=O)c21)C1CCC(=O)NC1=
    O; N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCOCCCCO
    CCCNc2cccc3C(=O)N([C@@H]4CCC(=O)NC4=O)C(
    =O)c23; N[S](=O)(=O)c1ccc(cc1)C(=O)NCCCO
    CCCCOCCCNc2cccc3C(=O)N([CH]4CCC(=O)NC4=O
    )C(=O)c23    		 N-(3-{4-[3-({2-[(3R)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-2,3-dihydro-1H-isoindol-4-yl}amino)propoxy]butoxy}propyl)-4-sulfamoylbenzamide
    42506
    X2V
    CHEMBL4797524    		 1 C23 H16 F N3 O7 S InChI=1S/C23H16FN3O7S/c24
    -35(30,31)34-17-5-7-20(21
    (13-17)32-11-10-27-9-8-22
    (28)26-23(27)29)33-19-3-1
    -2-16-12-15(14-25)4-6-18(
    16)19/h1-9,12-13H,10-11H2
    ,(H,26,28,29);
    XVIQCYUMLUTRMI-UHFFFAOYSA-N    		 F[S](=O)(=O)Oc1ccc(Oc2cccc3cc(ccc23)C#N)
    c(OCCN4C=CC(=O)NC4=O)c1; c1cc2cc(ccc2c(c
    1)Oc3ccc(cc3OCCN4C=CC(=O)NC4=O)OS(=O)(=O
    )F)C#N; c4(C#N)ccc1c(cccc1Oc2ccc(cc2OCCN
    3C=CC(=O)NC3=O)OS(F)(=O)=O)c4    		 4-[(6-cyanonaphthalen-1-yl)oxy]-3-[2-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)ethoxy]phenyl sulfurofluoridate
    42507
    X2W    		 3 C7 H12 N O8 P InChI=1S/C7H12NO8P/c1-4(9
    )8-5(7(11)12)2-3-6(10)16-
    17(13,14)15/h5H,2-3H2,1H3
    ,(H,8,9)(H,11,12)(H2,13,1
    4,15)/t5-/m0/s1;
    FCVIHFVSXHOPSW-YFKPBYRVSA-N    		 CC(=O)NC(CCC(=O)OP(=O)(O)O)C(=O)O; CC(=O
    )N[C@@H](CCC(=O)O[P](O)(O)=O)C(O)=O; O=C
    (OP(=O)(O)O)CCC(C(=O)O)NC(=O)C; CC(=O)N[
    CH](CCC(=O)O[P](O)(O)=O)C(O)=O; CC(=O)N[
    C@@H](CCC(=O)OP(=O)(O)O)C(=O)O    		 N-ACETYL-L-GLUTAMYL 5-PHOSPHATE;
    N-ACETYL-5-OXO-5-(PHOSPHONOOXY)-L-NORVALINE
    42508
    X2X
    ZINC000000895425    		 4 C5 H8 O4 InChI=1S/C5H8O4/c1-3(6)5(
    2,9)4(7)8/h9H,1-2H3,(H,7,
    8)/t5-/m0/s1;
    NMDWGEGFJUBKLB-YFKPBYRVSA-N    		 CC(=O)[C](C)(O)C(O)=O; O=C(O)C(O)(C(=O)C
    )C; CC(=O)C(C)(C(=O)O)O; CC(=O)[C@@](C)(
    C(=O)O)O; CC(=O)[C@](C)(O)C(O)=O    		 (2S)-2-hydroxy-2-methyl-3-oxobutanoic acid
    42509
    X2Y    		 10 C6 H12 O11 S2 InChI=1S/C6H12O11S2/c1-2-
    4(16-18(9,10)11)3(7)5(6(8
    )15-2)17-19(12,13)14/h2-8
    H,1H3,(H,9,10,11)(H,12,13
    ,14)/t2-,3+,4+,5-,6+/m0/s
    1;
    DEUKUMHVPJKBEV-SXUWKVJYSA-N    		 C[CH]1O[CH](O)[CH](O[S](O)(=O)=O)[CH](O)
    [CH]1O[S](O)(=O)=O; C[C@@H]1O[C@@H](O)[C
    @@H](O[S](O)(=O)=O)[C@H](O)[C@@H]1O[S](O
    )(=O)=O; CC1C(C(C(C(O1)O)OS(=O)(=O)O)O)O
    S(=O)(=O)O; C1(C(C(C(C(O1)O)OS(O)(=O)=O)
    O)OS(O)(=O)=O)C; C[C@H]1[C@H]([C@H]([C@@
    H]([C@@H](O1)O)OS(=O)(=O)O)O)OS(=O)(=O)O    		 2,4-di-O-sulfo-alpha-L-fucopyranose;
    6-deoxy-2,4-di-O-sulfo-alpha-L-galactopyranose
    42510
    X2Z    		 1 C21 H28 N6 InChI=1S/C21H28N6/c1-15(2
    )18-14-24-27-20(23-12-16-
    7-4-3-5-8-16)11-19(26-21(
    18)27)25-17-9-6-10-22-13-
    17/h3-5,7-8,11,14-15,17,2
    2-23H,6,9-10,12-13H2,1-2H
    3,(H,25,26)/t17-/m0/s1;
    HVPAERPIODSNPK-KRWDZBQOSA-N    		 CC(C)c1cnn2c1nc(cc2NCc3ccccc3)NC4CCCNC4;
    CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CCCNC4
    )nc12; CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]
    4CCCNC4)nc12; CC(C)c1cnn2c1nc(cc2NCc3ccc
    cc3)N[C@H]4CCCNC4    		 ~{N}7-(phenylmethyl)-~{N}5-[(3~{S})-piperidin-3-yl]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidine-5,7-diamine
    42511
    X30    		 1 C32 H40 N8 O3 InChI=1S/C32H40N8O3/c1-5-
    40-26-9-7-6-8-24(26)31(42
    )37(3)27-21-33-32(35-29(2
    7)40)34-25-11-10-22(20-28
    (25)43-4)30(41)39-14-12-2
    3(13-15-39)38-18-16-36(2)
    17-19-38/h6-11,20-21,23H,
    5,12-19H2,1-4H3,(H,33,34,
    35);
    GKFWANXSNUUAGB-UHFFFAOYSA-N    		 CCN1c2ccccc2C(=O)N(C)c3cnc(Nc4ccc(cc4OC)
    C(=O)N5CCC(CC5)N6CCN(C)CC6)nc13; N1(CCN(
    CC1)C6CCN(C(=O)c2ccc(c(c2)OC)Nc3nc4c(cn3
    )N(C(c5c(N4CC)cccc5)=O)C)CC6)C; CCN1c2cc
    ccc2C(=O)N(c3c1nc(nc3)Nc4ccc(cc4OC)C(=O)
    N5CCC(CC5)N6CCN(CC6)C)C    		 11-ethyl-2-({2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidine-1-carbonyl]phenyl}amino)-5-methyl-5,11-dihydro-6H-pyrimido[4,5-b][1,4]benzodiazepin-6-one
    42512
    X31    		 2 C33 H52 N6 O3 InChI=1S/C33H52N6O3/c1-26
    (40)38-21-14-27(15-22-38)
    36(2)32-28-24-30(41-3)31(
    42-23-13-18-37-16-9-8-10-
    17-37)25-29(28)34-33(35-3
    2)39-19-11-6-4-5-7-12-20-
    39/h24-25,27H,4-23H2,1-3H
    3;
    PHKQQZUOUUSBQB-UHFFFAOYSA-N    		 COc1cc2c(cc1OCCCN3CCCCC3)nc(nc2N(C)C4CCN
    (CC4)C(C)=O)N5CCCCCCCC5; CC(=O)N1CCC(CC1
    )N(C)c1nc(nc2cc(OCCCN3CCCCC3)c(OC)cc21)N
    1CCCCCCCC1; CC(=O)N1CCC(CC1)N(C)c2c3cc(c
    (cc3nc(n2)N4CCCCCCCC4)OCCCN5CCCCC5)OC    		 1-{4-[{2-(azonan-1-yl)-6-methoxy-7-[3-(piperidin-1-yl)propoxy]quinazolin-4-yl}(methyl)amino]piperidin-1-yl}ethan-1-one
    42513
    X32
    CHEMBL3559407
    ZINC000013651482    		 1 C24 H32 N3 O7 P InChI=1S/C24H32N3O7P/c1-1
    7(2)13-20(22(28)26-21(23(
    29)30)14-18-9-5-3-6-10-18
    )27-35(32,33)16-25-24(31)
    34-15-19-11-7-4-8-12-19/h
    3-12,17,20-21H,13-16H2,1-
    2H3,(H,25,31)(H,26,28)(H,
    29,30)(H2,27,32,33)/t20-,
    21-/m0/s1;
    LSBJYKCMZGPGPG-SFTDATJTSA-N    		 CC(C)C[CH](N[P](O)(=O)CNC(=O)OCc1ccccc1)
    C(=O)N[CH](Cc2ccccc2)C(O)=O; CC(C)CC(C(=
    O)NC(Cc1ccccc1)C(=O)O)NP(=O)(CNC(=O)OCc2
    ccccc2)O; CC(C)C[C@H](N[P](O)(=O)CNC(=O)
    OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)C(O)=O
    ; O=C(O)C(NC(=O)C(NP(=O)(O)CNC(=O)OCc1cc
    ccc1)CC(C)C)Cc2ccccc2; CC(C)C[C@@H](C(=O
    )N[C@@H](Cc1ccccc1)C(=O)O)NP(=O)(CNC(=O)
    OCc2ccccc2)O    		 N-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-L-leucyl-L-phenylalanine
    42514
    X33    		 1 C5 H8 B10 N O2 S InChI=1S/C5H8B10NO2S/c16-
    19(17,18)3-1-2-5-4-6(5)8(
    4)9(4)7(4,5)11(5)10(5,6)1
    2(6,8)14(8,9)13(7,9,11)15
    (10,11,12)14/h1-3H2,(H2,1
    6,17,18)/q+3;
    NPJTVSGVTXTRBQ-UHFFFAOYSA-N    		 B1234B567B189B212B33%10B454B656B787B911[
    C+]232B4%105[C+2]7612CCCS(=O)(=O)N; N[S]
    (=O)(=O)CCC[C++]1234[B]567[B]89%10[B]%11
    %12%13[B]58%14[B]%11%15%16[B]%12%17%18[B
    ]9%13%19[B]16%10[B]2%17%19[C+]3%15%18[B]
    47%14%16    		 Carborane inhibitor
    42515
    X34    		 0 C6 H12 O8 S InChI=1S/C6H12O8S/c1-2-5(
    14-15(10,11)12)3(7)4(8)6(
    9)13-2/h2-9H,1H3,(H,10,11
    ,12)/t2-,3-,4-,5+,6+/m0/s
    1;
    MSBDOJFBVRPFGF-FQJSGBEDSA-N    		 C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H
    ]1O[S](O)(=O)=O; C[C@H]1[C@H]([C@H]([C@@
    H]([C@@H](O1)O)O)O)OS(=O)(=O)O; C[CH]1O[
    CH](O)[CH](O)[CH](O)[CH]1O[S](O)(=O)=O;
    CC1C(C(C(C(O1)O)O)O)OS(=O)(=O)O; C1(C(OS
    (O)(=O)=O)C(O)C(O)C(O)O1)C    		 4-O-sulfo-alpha-L-fucopyranose;
    6-deoxy-4-O-sulfo-alpha-L-galactopyranose
    42516
    X35
    CHEMBL2377860
    ZINC000095920619    		 1 C12 H12 N4 O S InChI=1S/C12H12N4OS/c1-2-
    5-15-12-16-11(13)10(18-12
    )9(17)8-4-3-6-14-7-8/h2-4
    ,6-7H,1,5,13H2,(H,15,16);
    QNNXJIYSLIKTDV-UHFFFAOYSA-N    		 O=C(c1sc(nc1N)NC\C=C)c2cccnc2; C=CCNc1nc
    (c(s1)C(=O)c2cccnc2)N; Nc1nc(NCC=C)sc1C(
    =O)c2cccnc2    		 [4-amino-2-(prop-2-en-1-ylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
    42517
    X36
    CHEMBL561114
    ZINC000000529873    		 1 C16 H13 N3 O S InChI=1S/C16H13N3OS/c17-1
    5-14(13(20)11-7-3-1-4-8-1
    1)21-16(19-15)18-12-9-5-2
    -6-10-12/h1-10H,17H2,(H,1
    8,19);
    YOZXSIIEHFGLLO-UHFFFAOYSA-N    		 c1ccc(cc1)C(=O)c2c(nc(s2)Nc3ccccc3)N; O=
    C(c1sc(nc1N)Nc2ccccc2)c3ccccc3; Nc1nc(Nc
    2ccccc2)sc1C(=O)c3ccccc3    		 [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](phenyl)methanone
    42518
    X37    		 1 C22 H30 N5 InChI=1S/C22H29N5/c1-21(2
    ,3)17-6-4-16(5-7-17)14-22
    (23)9-12-27(13-10-22)20-1
    8-8-11-24-19(18)25-15-26-
    20/h4-8,11,15H,9-10,12-14
    ,23H2,1-3H3,(H,24,25,26)/
    p+1;
    SNNUMARRAFQOGY-UHFFFAOYSA-O    		 CC(C)(C)c1ccc(CC2([NH3+])CCN(CC2)c3ncnc4
    [nH]ccc34)cc1; CC(C)(C)c1ccc(cc1)CC2(CCN
    (CC2)c3c4cc[nH]c4ncn3)[NH3+]    		 4-(4-tert-butylbenzyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-aminium
    42519
    X38    		 1 C26 H31 N5 O10 S InChI=1S/C26H31N5O10S/c27
    -23(34)20(8-9-21(32)33)31
    -25(36)18-2-1-3-19(22(18)
    26(31)37)29-10-12-40-14-1
    5-41-13-11-30-24(35)16-4-
    6-17(7-5-16)42(28,38)39/h
    1-7,20,29H,8-15H2,(H2,27,
    34)(H,30,35)(H,32,33)(H2,
    28,38,39)/t20-/m0/s1;
    WPQDVFZMJJMLNI-FQEVSTJZSA-N    		 c1cc2c(c(c1)NCCOCCOCCNC(=O)c3ccc(cc3)S(=
    O)(=O)N)C(=O)N(C2=O)[C@@H](CCC(=O)O)C(=O
    )N; NC(=O)[CH](CCC(O)=O)N1C(=O)c2cccc(NC
    COCCOCCNC(=O)c3ccc(cc3)[S](N)(=O)=O)c2C1
    =O; c1cc2c(c(c1)NCCOCCOCCNC(=O)c3ccc(cc3
    )S(=O)(=O)N)C(=O)N(C2=O)C(CCC(=O)O)C(=O)
    N; NC(=O)[C@H](CCC(O)=O)N1C(=O)c2cccc(NC
    COCCOCCNC(=O)c3ccc(cc3)[S](N)(=O)=O)c2C1
    =O; NS(=O)(=O)c1ccc(cc1)C(=O)NCCOCCOCCNc
    1cccc2C(=O)N(C(=O)c21)C(CCC(=O)O)C(N)=O    		 (4S)-5-amino-4-{1,3-dioxo-4-[(2-{2-[2-(4-sulfamoylbenzamido)ethoxy]ethoxy}ethyl)amino]-1,3-dihydro-2H-isoindol-2-yl}-5-oxopentanoic acid
    42520
    X39
    CHEMBL598194
    ZINC000038224982    		 1 C19 H21 Cl N6 O InChI=1S/C19H21ClN6O/c20-
    14-3-1-13(2-4-14)11-23-18
    (27)19(21)6-9-26(10-7-19)
    17-15-5-8-22-16(15)24-12-
    25-17/h1-5,8,12H,6-7,9-11
    ,21H2,(H,23,27)(H,22,24,2
    5);
    XQPFDQVEBGYLHB-UHFFFAOYSA-N    		 c1cc(ccc1CNC(=O)C2(CCN(CC2)c3c4cc[nH]c4n
    cn3)N)Cl; Clc1ccc(cc1)CNC(=O)C4(N)CCN(c2
    ncnc3c2ccn3)CC4; NC1(CCN(CC1)c2ncnc3[nH]
    ccc23)C(=O)NCc4ccc(Cl)cc4    		 4-AMINO-N-(4-CHLOROBENZYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDINE-4-CARBOXAMIDE
    42521
    X3A
    CHEMBL2377844
    ZINC000000027281    		 1 C15 H12 N4 O S InChI=1S/C15H12N4OS/c16-1
    4-13(12(20)10-5-4-8-17-9-
    10)21-15(19-14)18-11-6-2-
    1-3-7-11/h1-9H,16H2,(H,18
    ,19);
    LERGLIZTDGVNRO-UHFFFAOYSA-N    		 c1ccc(cc1)Nc2nc(c(s2)C(=O)c3cccnc3)N; Nc
    1nc(Nc2ccccc2)sc1C(=O)c3cccnc3; O=C(c1sc
    (nc1N)Nc2ccccc2)c3cccnc3    		 [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](pyridin-3-yl)methanone
    42522
    X3B    		 1 C5 H8 O4 InChI=1S/C5H8O4/c1-4-8-3-
    2-5(6,7)9-4/h6-7H,1-3H2;
    IMDAPZFNKPSNIF-UHFFFAOYSA-N    		 C=C1OCCC(O1)(O)O; OC1(O)CCOC(=C)O1 2-methylidene-1,3-dioxane-4,4-diol
    42523
    X3C    		 1 C21 H19 Cl N4 O5 InChI=1S/C21H19ClN4O5/c1-
    10-7-17(25(3)23-10)26-20(
    30)12-8-13(22)11(9-14(12)
    24(2)21(26)31)19(29)18-15
    (27)5-4-6-16(18)28/h7-9,2
    7H,4-6H2,1-3H3;
    OTOKFAYZSFECBQ-UHFFFAOYSA-N    		 Cc1cc(n(n1)C)N2C(=O)c3cc(c(cc3N(C2=O)C)C
    (=O)C4=C(CCCC4=O)O)Cl; Cn1nc(C)cc1N2C(=O
    )N(C)c3cc(c(Cl)cc3C2=O)C(=O)C4=C(O)CCCC4
    =O    		 6-chloranyl-3-(2,5-dimethylpyrazol-3-yl)-1-methyl-7-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-quinazoline-2,4-dione
    42524
    X3D    		 42 C30 H60 N O8 P InChI=1S/C30H60NO8P/c1-3-
    5-7-9-11-13-14-15-17-19-2
    1-23-30(33)39-28(27-38-40
    (34,35)37-25-24-31)26-36-
    29(32)22-20-18-16-12-10-8
    -6-4-2/h28H,3-27,31H2,1-2
    H3,(H,34,35)/t28-/m0/s1;
    BMOFTHAXXFOIRF-NDEPHWFRSA-N    		 CCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCCCC
    C)CO[P](O)(=O)OCCN; NCCOP(O)(=O)OCC(COC(
    =O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC; CCCCC
    CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COP(=O
    )(O)OCCN; CCCCCCCCCCCCCC(=O)O[C@@H](COC(
    =O)CCCCCCCCCC)COP(=O)(O)OCCN; CCCCCCCCCC
    CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCC)CO[P](
    O)(=O)OCCN    		 (14S,17R)-20-amino-17-hydroxy-11,17-dioxo-12,16,18-trioxa-17lambda~5~-phosphaicosan-14-yl tetradecanoate
    42525
    X3E    		 2 C6 H12 O4 InChI=1S/C6H12O4/c1-4-3-6
    (7,8)10-5(2)9-4/h4-5,7-8H
    ,3H2,1-2H3/t4-,5+/m1/s1;
    LLPWZEAIWVWWNV-UHNVWZDZSA-N    		 CC1CC(OC(O1)C)(O)O; C[CH]1CC(O)(O)O[CH](
    C)O1; C[C@@H]1CC(O)(O)O[C@@H](C)O1; C[C@
    @H]1CC(O[C@H](O1)C)(O)O    		 (2~{S},6~{R})-2,6-dimethyl-1,3-dioxane-4,4-diol
    42526
    X3F    		 1 C14 H17 N3 O2 InChI=1S/C14H17N3O2/c1-2-
    13(18)14-12(5-4-11(10-15)
    16-14)17-6-3-8-19-9-7-17/
    h4-5H,2-3,6-9H2,1H3;
    QAYKYSCIOWYYNH-UHFFFAOYSA-N    		 CCC(=O)c1c(ccc(n1)C#N)N2CCCOCC2; CCC(=O)
    c1nc(ccc1N2CCCOCC2)C#N; CCC(=O)c1nc(C#N)
    ccc1N1CCCOCC1    		 5-(1,4-oxazepan-4-yl)-6-propanoylpyridine-2-carbonitrile
    42527
    X3G
    ZINC000115870838    		 2 C23 H28 F N5 O4 S InChI=1S/C23H28FN5O4S/c1-
    14-7-18(8-15(2)21(14)33-3
    4(4,31)32)26-23-25-9-20(2
    4)22(27-23)29-10-16(3)17(
    12-29)11-28-6-5-19(30)13-
    28/h7-10,12,19,30H,5-6,11
    ,13H2,1-4H3,(H,25,26,27)/
    t19-/m1/s1;
    JEDIVKVRGQEZRX-LJQANCHMSA-N    		 Cc1cc(cc(c1OS(=O)(=O)C)C)Nc2ncc(c(n2)n3c
    c(c(c3)CN4CCC(C4)O)C)F; Cc1cn(cc1CN2CC[C
    H](O)C2)c3nc(Nc4cc(C)c(O[S](C)(=O)=O)c(C
    )c4)ncc3F; Cc1cn(cc1CN2CC[C@@H](O)C2)c3n
    c(Nc4cc(C)c(O[S](C)(=O)=O)c(C)c4)ncc3F;
    O=S(=O)(Oc1c(cc(cc1C)Nc2ncc(F)c(n2)n3cc(
    c(c3)C)CN4CCC(O)C4)C)C; Cc1cc(cc(c1OS(=O
    )(=O)C)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CC[C@H
    ](C4)O)C)F    		 4-{[5-fluoro-4-(3-{[(3R)-3-hydroxypyrrolidin-1-yl]methyl}-4-methyl-1H-pyrrol-1-yl)pyrimidin-2-yl]amino}-2,6-dimethylphenyl methanesulfonate
    42528
    X3H
    ZINC000238773424    		 2 C19 H34 O4 InChI=1S/C19H34O4/c1-6-8-
    9-13(3)19(22-5)14(4)16(20
    )12-17-15(7-2)10-11-18(21
    )23-17/h6,8,13-17,19-20H,
    7,9-12H2,1-5H3/b8-6+/t13-
    ,14-,15+,16+,17+,19+/m0/s
    1;
    UKUHYDSKNMYCAN-FSEPSNHWSA-N    		 CCC1CCC(=O)OC1CC(C(C)C(C(C)CC=CC)OC)O; C
    C[C@@H]1CCC(=O)O[C@@H]1C[C@H]([C@H](C)[C
    @@H]([C@@H](C)C/C=C/C)OC)O; CC[C@@H]1CCC
    (=O)O[C@@H]1C[C@@H](O)[C@H](C)[C@H](OC)[
    C@@H](C)C/C=C/C; CC[CH]1CCC(=O)O[CH]1C[C
    H](O)[CH](C)[CH](OC)[CH](C)CC=CC    		 PIRONETIN
    42529
    X3I    		 2 C28 H43 F O2 InChI=1S/C28H43FO2/c1-5-1
    6-31-22-12-14-27(3)20(17-
    22)7-9-23-25-11-10-24(19(
    2)6-8-21(30)18-29)28(25,4
    )15-13-26(23)27/h1,19-20,
    22-26H,6-18H2,2-4H3/t19-,
    20-,22-,23+,24-,25+,26+,2
    7+,28-/m1/s1;
    JOTTVZAFRMDQGM-BTQQYVALSA-N    		 FCC(=O)CCC(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC
    12C)OCC#C; C[CH](CCC(=O)CF)[CH]1CC[CH]2[
    CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)
    OCC#C; CC(CCC(=O)CF)C1CCC2C1(CCC3C2CCC4C
    3(CCC(C4)OCC#C)C)C; C[C@H](CCC(=O)CF)[C@
    H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](CC[C@
    ]4(C)[C@H]3CC[C@]12C)OCC#C; C[C@H](CCC(=
    O)CF)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]
    2CC[C@H]4[C@@]3(CC[C@H](C4)OCC#C)C)C    		 (5R)-5-{(1R,3aS,3bR,5aR,7R,9aS,9bS,11aR)-9a,11a-dimethyl-7-[(prop-2-yn-1-yl)oxy]hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}-1-fluorohexan-2-one (non-preferred name)
    42530
    X3J
    ZINC000064744242    		 3 C8 H14 N2 O6 InChI=1S/C8H14N2O6/c9-1-2
    -10-5(11)3-8(16,7(14)15)4
    -6(12)13/h16H,1-4,9H2,(H,
    10,11)(H,12,13)(H,14,15)/
    t8-/m0/s1;
    KQWWDTIPDRWKGZ-QMMMGPOBSA-N    		 C(CNC(=O)C[C@](CC(=O)O)(C(=O)O)O)N; O=C(
    O)CC(O)(C(=O)O)CC(=O)NCCN; NCCNC(=O)C[C]
    (O)(CC(O)=O)C(O)=O; NCCNC(=O)C[C@](O)(CC
    (O)=O)C(O)=O; C(CNC(=O)CC(CC(=O)O)(C(=O)
    O)O)N    		 (2S)-2-{2-[(2-AMINOETHYL)AMINO]-2-OXOETHYL}-2-HYDROXYBUTANEDIOIC ACID;
    5,6-DIHYDRO-BENZO[H]CINNOLIN-3-YLAMINE
    42531
    X3K    		 2 C16 H13 N3 O InChI=1S/C16H13N3O/c1-2-1
    5(20)19-12-5-3-4-11(10-12
    )13-6-8-17-16-14(13)7-9-1
    8-16/h2-10H,1H2,(H,17,18)
    (H,19,20);
    JFALFLGHYNWCLU-UHFFFAOYSA-N    		 C=CC(=O)Nc1cccc(c1)c2ccnc3[nH]ccc23; C=C
    C(=O)Nc1cccc(c1)c2ccnc3c2cc[nH]3    		 N-[3-(1H-pyrrolo[2,3-b]pyridin-4-yl)phenyl]prop-2-enamide;
    N-(3-(1h-pyrrolo[2,3-B]pyridin-4-yl)phenyl)acrylamide
    42532
    X3L    		 1 C22 H27 N7 O InChI=1S/C22H27N7O/c1-12(
    2)29-15(5)21(30)28(6)18-8
    -7-16(11-19(18)29)24-22-2
    3-10-9-17(25-22)20-13(3)2
    6-27-14(20)4/h7-12,15H,1-
    6H3,(H,26,27)(H,23,24,25)
    /t15-/m1/s1;
    QXGVEYHHHIIWTF-OAHLLOKOSA-N    		 Cc1c(c(n[nH]1)C)c2ccnc(n2)Nc3ccc4c(c3)N(
    C(C(=O)N4C)C)C(C)C; Cc1c(c(n[nH]1)C)c2cc
    nc(n2)Nc3ccc4c(c3)N([C@@H](C(=O)N4C)C)C(
    C)C; CC(C)N1[CH](C)C(=O)N(C)c2ccc(Nc3ncc
    c(n3)c4c(C)[nH]nc4C)cc12; CC(C)N1[C@H](C
    )C(=O)N(C)c2ccc(Nc3nccc(n3)c4c(C)[nH]nc4
    C)cc12    		 (3~{R})-6-[[4-(3,5-dimethyl-1~{H}-pyrazol-4-yl)pyrimidin-2-yl]amino]-1,3-dimethyl-4-propan-2-yl-3~{H}-quinoxalin-2-one
    42533
    X3M
    CHEMBL3769578
    ZINC000653701716    		 2 C16 H22 O5 InChI=1S/C16H22O5/c1-15(2
    ,3)12-6-4-11(5-7-12)8-9-1
    6(21,14(19)20)10-13(17)18
    /h4-7,21H,8-10H2,1-3H3,(H
    ,17,18)(H,19,20)/t16-/m1/
    s1;
    QNFWRHKLBLSSPB-MRXNPFEDSA-N    		 C(c1ccc(cc1)C(C)(C)C)CC(C(O)=O)(CC(O)=O)
    O; CC(C)(C)c1ccc(CC[C@@](O)(CC(O)=O)C(O)
    =O)cc1; CC(C)(C)c1ccc(cc1)CCC(CC(=O)O)(C
    (=O)O)O; CC(C)(C)c1ccc(cc1)CC[C@@](CC(=O
    )O)(C(=O)O)O; CC(C)(C)c1ccc(CC[C](O)(CC(
    O)=O)C(O)=O)cc1    		 (2R)-2-[2-(4-tert-butylphenyl)ethyl]-2-hydroxybutanedioic acid
    42534
    X3N
    CHEMBL4650215
    DB15275
    ZINC000669678973    		 5 C18 H19 F2 N5 O4 InChI=1S/C18H19F2N5O4/c1-
    9(16(21)26)22-10-2-3-11-1
    3(6-10)28-5-4-24-7-14(23-
    17(11)24)25-12(15(19)20)8
    -29-18(25)27/h2-3,6-7,9,1
    2,15,22H,4-5,8H2,1H3,(H2,
    21,26)/t9-,12-/m0/s1;
    SGEUNORSOZVTOL-CABZTGNLSA-N    		 C[C@@H](C(=O)N)Nc1ccc-2c(c1)OCCn3c2nc(c3
    )N4[C@@H](COC4=O)C(F)F; C[CH](Nc1ccc2c(O
    CCn3cc(nc23)N4[CH](COC4=O)C(F)F)c1)C(N)=
    O; C[C@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H]
    (COC4=O)C(F)F)c1)C(N)=O; CC(C(=O)N)Nc1cc
    c-2c(c1)OCCn3c2nc(c3)N4C(COC4=O)C(F)F; F
    C(F)C1COC(=O)N1c1nc2c3ccc(NC(C)C(N)=O)cc
    3OCCn2c1    		 N~2~-{(4S,11aP)-2-[(4S)-4-(difluoromethyl)-2-oxo-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-alaninamide
    42535
    X3O    		 28 C25 H21 F9 N3 O2 P S InChI=1S/C25H21F9N3O2PS/c
    1-22(2,21(38)35-11-12-41-
    18-6-4-3-5-17(18)25(32,33
    )34)40(39,19-9-7-15(13-36
    -19)23(26,27)28)20-10-8-1
    6(14-37-20)24(29,30)31/h3
    -10,13-14H,11-12H2,1-2H3,
    (H,35,38);
    YZQNSGLJZOYKHY-UHFFFAOYSA-N    		 CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)[P](=O)(
    c2ccc(cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F; O
    =P(c1ccc(cn1)C(F)(F)F)(c1ccc(cn1)C(F)(F)
    F)C(C)(C)C(=O)NCCSc1ccccc1C(F)(F)F; CC(C
    )(C(=O)NCCSc1ccccc1C(F)(F)F)P(=O)(c2ccc(
    cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F; CC(C)(C
    (=O)NCCSc1ccccc1C(F)(F)F)[P@@](=O)(c2ccc
    (cn2)C(F)(F)F)c3ccc(cn3)C(F)(F)F    		 2-{bis[5-(trifluoromethyl)pyridin-2-yl]phosphoryl}-2-methyl-N-(2-{[2-(trifluoromethyl)phenyl]sulfanyl}ethyl)propanamide
    42536
    X3P    		 2 C25 H51 N O8 P InChI=1S/C25H51NO8P/c1-6-
    8-10-12-14-16-18-25(28)34
    -23(21-31-24(27)17-15-13-
    11-9-7-2)22-33-35(29,30)3
    2-20-19-26(3,4)5/h23H,6-2
    2H2,1-5H3,(H,29,30)/t23-/
    m1/s1;
    JUTWCUAFOQXGFE-HSZRJFAPSA-N    		 CCCCCCCCC(=O)OC(COC(=O)CCCCCCC)COP(=O)(O
    )OCC[N](C)(C)C; CCCCCCCCC(=O)O[CH](COC(=
    O)CCCCCCC)CO[P](O)(=O)OCC[N](C)(C)C; CCC
    CCCCCC(=O)O[C@H](COC(=O)CCCCCCC)COP(=O)(
    O)OCC[N](C)(C)C; CCCCCCCCC(=O)O[C@H](COC
    (=O)CCCCCCC)CO[P](O)(=O)OCC[N](C)(C)C    		 [(2~{R})-1-octanoyloxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propan-2-yl] nonanoate
    42537
    X3Q    		 1 C25 H24 N8 O InChI=1S/C25H24N8O/c1-17(
    18-6-3-2-4-7-18)32-21-14-
    19(22-16-28-23-8-5-9-29-3
    3(22)23)27-15-20(21)30-24
    (25(32)34)31-12-10-26-11-
    13-31/h2-9,14-17,26H,10-1
    3H2,1H3/t17-/m1/s1;
    JEICNGBHPARDOJ-QGZVFWFLSA-N    		 C[C@H](c1ccccc1)N2c3cc(ncc3N=C(C2=O)N4CC
    NCC4)c5cnc6n5nccc6; C[CH](N1C(=O)C(=Nc2c
    nc(cc12)c3cnc4cccnn34)N5CCNCC5)c6ccccc6;
    CC(c1ccccc1)N1c2cc(ncc2N=C(N2CCNCC2)C1=
    O)c1cnc2cccnn12; CC(c1ccccc1)N2c3cc(ncc3
    N=C(C2=O)N4CCNCC4)c5cnc6n5nccc6; C[C@@H]
    (N1C(=O)C(=Nc2cnc(cc12)c3cnc4cccnn34)N5C
    CNCC5)c6ccccc6    		 (7M)-7-[(4S)-imidazo[1,2-b]pyridazin-3-yl]-1-[(1R)-1-phenylethyl]-3-(piperazin-1-yl)pyrido[3,4-b]pyrazin-2(1H)-one
    42538
    X3R
    CHEMBL5182371    		 1 C20 H20 F3 N5 O4 InChI=1S/C20H20F3N5O4/c21
    -20(22,23)14-9-32-19(30)2
    8(14)15-8-27-5-6-31-13-7-
    11(3-4-12(13)18(27)26-15)
    25-16(17(24)29)10-1-2-10/
    h3-4,7-8,10,14,16,25H,1-2
    ,5-6,9H2,(H2,24,29)/t14-,
    16-/m0/s1;
    NZDUMFRYZCPIIG-HOCLYGCPSA-N    		 c1cc-2c(cc1N[C@@H](C3CC3)C(=O)N)OCCn4c2n
    c(c4)N5[C@@H](COC5=O)C(F)(F)F; FC(F)(F)C
    1COC(=O)N1c1nc2c3ccc(NC(C(N)=O)C4CC4)cc3
    OCCn2c1; NC(=O)[CH](Nc1ccc2c(OCCn3cc(nc2
    3)N4[CH](COC4=O)C(F)(F)F)c1)C5CC5; NC(=O
    )[C@@H](Nc1ccc2c(OCCn3cc(nc23)N4[C@@H](C
    OC4=O)C(F)(F)F)c1)C5CC5; c1cc-2c(cc1NC(C
    3CC3)C(=O)N)OCCn4c2nc(c4)N5C(COC5=O)C(F)
    (F)F    		 (2S)-2-cyclopropyl-2-({(4S,11aM)-2-[(4S)-2-oxo-4-(trifluoromethyl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}amino)acetamide
    42539
    X3S
    CHEMBL4784092    		 1 C19 H17 Cl F N5 O3 S InChI=1S/C19H17ClFN5O3S/c
    1-10-15(5-16(30-10)18(27)
    23-12-8-29-9-12)26-7-11(6
    -22-26)24-19(28)25-17-13(
    20)3-2-4-14(17)21/h2-7,12
    H,8-9H2,1H3,(H,23,27)(H2,
    24,25,28);
    JRCVTCDIBTUNEL-UHFFFAOYSA-N    		 Cc1sc(cc1n2cc(NC(=O)Nc3c(F)cccc3Cl)cn2)C
    (=O)NC4COC4; Cc1c(cc(s1)C(=O)NC2COC2)n3c
    c(cn3)NC(=O)Nc4c(cccc4Cl)F; c1ccc(c(c1Cl
    )NC(Nc4cnn(c3cc(C(NC2COC2)=O)sc3C)c4)=O)
    F    		 4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-5-methyl-N-(oxetan-3-yl)thiophene-2-carboxamide
    42540
    X3T    		 1 C6 H8 O2 InChI=1S/C6H8O2/c7-6(8)4-
    2-1-3-5-6/h2-5,7-8H,1H2;
    PCGBVGIPMKGMRM-UHFFFAOYSA-N    		 C1C=CC(C=C1)(O)O; OC1(O)C=CCC=C1 cyclohexa-2,5-diene-1,1-diol
    42541
    X3U    		 1 C14 H14 Cl F5 N4 O2 S InChI=1S/C14H14ClF5N4O2S/
    c1-26-6-9-22-24-8(11(14(1
    8,19)20)21-12(24)27-9)5-2
    3-4-7(2-10(23)25)3-13(15,
    16)17/h7H,2-6H2,1H3/t7-/m
    1/s1;
    DCXFIOLWWRXEQH-SSDOTTSWSA-N    		 ClC(F)(F)CC1CC(=O)N(C1)Cc1c(nc2sc(COC)nn
    12)C(F)(F)F; COCc1nn2c(c(nc2s1)C(F)(F)F)
    CN3CC(CC3=O)CC(F)(F)Cl; COCc1sc2nc(c(CN3
    C[CH](CC3=O)CC(F)(F)Cl)n2n1)C(F)(F)F; CO
    Cc1nn2c(c(nc2s1)C(F)(F)F)CN3C[C@H](CC3=O
    )CC(F)(F)Cl; COCc1sc2nc(c(CN3C[C@H](CC3=
    O)CC(F)(F)Cl)n2n1)C(F)(F)F    		 (4R)-4-(2-chloro-2,2-difluoroethyl)-1-{[(4R)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}pyrrolidin-2-one
    42542
    X3V
    CHEMBL4753641    		 1 C18 H16 Cl N5 O3 S InChI=1S/C18H16ClN5O3S/c1
    9-14-3-1-2-4-15(14)23-18(
    26)22-11-6-20-24(7-11)13-
    5-16(28-10-13)17(25)21-12
    -8-27-9-12/h1-7,10,12H,8-
    9H2,(H,21,25)(H2,22,23,26
    );
    FPVKFPPNOMNINZ-UHFFFAOYSA-N    		 c2c(cc(C(NC1COC1)=O)s2)n4ncc(NC(Nc3c(ccc
    c3)Cl)=O)c4; Clc1ccccc1NC(=O)Nc2cnn(c2)c
    3csc(c3)C(=O)NC4COC4; c1ccc(c(c1)NC(=O)N
    c2cnn(c2)c3cc(sc3)C(=O)NC4COC4)Cl    		 4-(4-{[(2-chlorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide
    42543
    X3W
    CHEMBL5199631    		 1 C22 H27 N5 O4 InChI=1S/C22H27N5O4/c1-13
    (2)17-12-31-22(29)27(17)1
    9-11-25-8-9-30-18-10-14(5
    -6-15(18)21(25)24-19)26-7
    -3-4-16(26)20(23)28/h5-6,
    10-11,13,16-17H,3-4,7-9,1
    2H2,1-2H3,(H2,23,28)/t16-
    ,17-/m0/s1;
    BMGFCEIOJGMOJB-IRXDYDNUSA-N    		 CC(C)[C@@H]1COC(=O)N1c2cn3c(n2)-c4ccc(cc
    4OCC3)N5CCC[C@H]5C(=O)N; CC(C)C1COC(=O)N
    1c2cn3c(n2)-c4ccc(cc4OCC3)N5CCCC5C(=O)N;
    CC(C)[C@@H]1COC(=O)N1c2cn3CCOc4cc(ccc4c
    3n2)N5CCC[C@H]5C(N)=O; CC(C)[CH]1COC(=O)
    N1c2cn3CCOc4cc(ccc4c3n2)N5CCC[CH]5C(N)=O
    ; CC(C)C1COC(=O)N1c1nc2c3ccc(cc3OCCn2c1)
    N1CCCC1C(N)=O    		 1-{(4S,11aM)-2-[(4R)-2-oxo-4-(propan-2-yl)-1,3-oxazolidin-3-yl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepin-9-yl}-L-prolinamide
    42544
    X3X    		 1 C6 H15 O8 P InChI=1S/C6H15O8P/c7-1-5(
    9)3-13-15(11,12)14-4-6(10
    )2-8/h5-10H,1-4H2,(H,11,1
    2)/t5-,6-/m0/s1;
    LLCSXHMJULHSJN-WDSKDSINSA-N    		 O=P(OCC(O)CO)(OCC(O)CO)O; OC[CH](O)CO[P]
    (O)(=O)OC[CH](O)CO; OC[C@H](O)CO[P](O)(=
    O)OC[C@@H](O)CO; C(C(COP(=O)(O)OCC(CO)O)
    O)O; C([C@@H](COP(=O)(O)OC[C@H](CO)O)O)O    		 bis[(2S)-2,3-dihydroxypropyl] hydrogen phosphate;
    diglycerolphosphate
    42545
    X3Y
    CHEMBL4778645    		 1 C18 H15 Cl F N5 O3 S InChI=1S/C18H15ClFN5O3S/c
    19-13-2-1-3-14(20)16(13)2
    4-18(27)23-10-5-21-25(6-1
    0)12-4-15(29-9-12)17(26)2
    2-11-7-28-8-11/h1-6,9,11H
    ,7-8H2,(H,22,26)(H2,23,24
    ,27);
    ANCCTLHKRLRSAF-UHFFFAOYSA-N    		 c4(n2ncc(NC(Nc1c(F)cccc1Cl)=O)c2)cc(C(NC
    3COC3)=O)sc4; Fc1cccc(Cl)c1NC(=O)Nc2cnn(
    c2)c3csc(c3)C(=O)NC4COC4; c1cc(c(c(c1)Cl
    )NC(=O)Nc2cnn(c2)c3cc(sc3)C(=O)NC4COC4)F    		 4-(4-{[(2-chloro-6-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(oxetan-3-yl)thiophene-2-carboxamide
    42546
    X3Z    		 2 C20 H26 Br N5 O3 InChI=1S/C20H26BrN5O3/c1-
    12(2)14-9-23-26-19(22-8-1
    3-5-3-4-6-15(13)21)7-18(2
    5-20(14)26)24-16(10-27)17
    (29)11-28/h3-7,9,12,16-17
    ,22,27-29H,8,10-11H2,1-2H
    3,(H,24,25)/t16-,17+/m0/s
    1;
    XLAVMVXYRXKDBL-DLBZAZTESA-N    		 CC(C)c1cnn2c1nc(cc2NCc3ccccc3Br)NC(CO)C(
    CO)O; CC(C)c1cnn2c(NCc3ccccc3Br)cc(N[CH]
    (CO)[CH](O)CO)nc12; CC(C)c1cnn2c1nc(cc2N
    Cc3ccccc3Br)N[C@@H](CO)[C@@H](CO)O; CC(C
    )c1cnn2c(NCc3ccccc3Br)cc(N[C@@H](CO)[C@H
    ](O)CO)nc12    		 (2S,3S)-3-[[7-[(2-bromophenyl)methylamino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]butane-1,2,4-triol
    42547
    X40
    CHEMBL2377864
    ZINC000095920777    		 1 C15 H13 N5 O3 S2 InChI=1S/C15H13N5O3S2/c16
    -14-13(12(21)9-2-1-7-18-8
    -9)24-15(20-14)19-10-3-5-
    11(6-4-10)25(17,22)23/h1-
    8H,16H2,(H,19,20)(H2,17,2
    2,23);
    ZDFKJVWFYGHALK-UHFFFAOYSA-N    		 Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3
    cccnc3; O=S(=O)(N)c3ccc(Nc1nc(c(s1)C(=O)
    c2cccnc2)N)cc3; c1cc(cnc1)C(=O)c2c(nc(s2
    )Nc3ccc(cc3)S(=O)(=O)N)N    		 4-{[4-amino-5-(pyridin-3-ylcarbonyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    42548
    X41    		 0 C31 H58 O8 P InChI=1S/C31H59O8P/c1-3-5
    -7-9-11-13-15-17-19-21-23
    -25-30(32)37-27-29(28-38-
    40(34,35)36)39-31(33)26-2
    4-22-20-18-16-14-12-10-8-
    6-4-2/h9,11,29H,3-8,10,12
    -28H2,1-2H3,(H2,34,35,36)
    /p-1/b11-9-/t29-/m1/s1;
    GVANAVLIALOKCA-HQGHLRICSA-M    		 CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\
    C=C/CCCC)CO[P@@](=O)(O)[O-]; CCCCCCCCCCC
    CCC(=O)OC(COC(=O)CCCCCCCC=CCCCC)COP(=O)(
    O)[O-]; CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)
    CCCCCCC\C=C/CCCC)CO[P](O)([O-])=O; O=P([
    O-])(O)OCC(OC(=O)CCCCCCCCCCCCC)COC(=O)CC
    CCCCC\C=C/CCCC; CCCCCCCCCCCCCC(=O)O[CH](
    COC(=O)CCCCCCCC=CCCCC)CO[P](O)([O-])=O    		 1-MYRISTOYL-2-MYRISTOLEOYL-SN-GLYCERO-3-PHOSPHATE
    42549
    X42
    CHEMBL2377823
    ZINC000095920711    		 1 C16 H13 F N4 O3 S2 InChI=1S/C16H13FN4O3S2/c1
    7-10-3-1-2-9(8-10)13(22)1
    4-15(18)21-16(25-14)20-11
    -4-6-12(7-5-11)26(19,23)2
    4/h1-8H,18H2,(H,20,21)(H2
    ,19,23,24);
    CJQHODVHGDYGJK-UHFFFAOYSA-N    		 Fc1cccc(c1)C(=O)c2sc(nc2N)Nc3ccc(cc3)S(=
    O)(=O)N; c1cc(cc(c1)F)C(=O)c2c(nc(s2)Nc3
    ccc(cc3)S(=O)(=O)N)N; Nc1nc(Nc2ccc(cc2)[
    S](N)(=O)=O)sc1C(=O)c3cccc(F)c3    		 4-{[4-amino-5-(3-fluorobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    42550
    X43
    CHEMBL2377822
    ZINC000095920696    		 1 C16 H13 N5 O5 S2 InChI=1S/C16H13N5O5S2/c17
    -15-14(13(22)9-2-1-3-11(8
    -9)21(23)24)27-16(20-15)1
    9-10-4-6-12(7-5-10)28(18,
    25)26/h1-8H,17H2,(H,19,20
    )(H2,18,25,26);
    UNSUKTMPEHFJHC-UHFFFAOYSA-N    		 [O-][N+](=O)c1cccc(c1)C(=O)c2sc(nc2N)Nc3
    ccc(cc3)S(=O)(=O)N; c1cc(cc(c1)[N+](=O)[
    O-])C(=O)c2c(nc(s2)Nc3ccc(cc3)S(=O)(=O)N
    )N; Nc1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=
    O)c3cccc(c3)[N+]([O-])=O    		 4-{[4-amino-5-(3-nitrobenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    42551
    X44
    CHEMBL2377821
    ZINC000095920731    		 1 C16 H15 N5 O5 S3 InChI=1S/C16H15N5O5S3/c17
    -15-14(13(22)9-1-5-11(6-2
    -9)28(18,23)24)27-16(21-1
    5)20-10-3-7-12(8-4-10)29(
    19,25)26/h1-8H,17H2,(H,20
    ,21)(H2,18,23,24)(H2,19,2
    5,26);
    AIINAKYQKGXDFN-UHFFFAOYSA-N    		 O=S(=O)(N)c1ccc(cc1)C(=O)c2sc(nc2N)Nc3cc
    c(cc3)S(=O)(=O)N; c1cc(ccc1C(=O)c2c(nc(s
    2)Nc3ccc(cc3)S(=O)(=O)N)N)S(=O)(=O)N; Nc
    1nc(Nc2ccc(cc2)[S](N)(=O)=O)sc1C(=O)c3cc
    c(cc3)[S](N)(=O)=O    		 4-{[4-amino-5-(4-sulfamoylbenzoyl)-1,3-thiazol-2-yl]amino}benzenesulfonamide
    42552
    X45
    CHEMBL1236759
    ZINC000045245214    		 1 C23 H22 N4 O2 InChI=1S/C23H22N4O2/c1-15
    -12-19(9-10-20(15)29-3)23
    (21(28)27(2)22(24)26-23)1
    8-8-4-6-16(13-18)17-7-5-1
    1-25-14-17/h4-14H,1-3H3,(
    H2,24,26)/t23-/m0/s1;
    TWVGNKMRZLBNOD-QHCPKHFHSA-N    		 Cc1cc(ccc1OC)[C@]2(C(=O)N(C(=N2)N)C)c3cc
    cc(c3)c4cccnc4; COc1ccc(cc1C)[C]2(N=C(N)
    N(C)C2=O)c3cccc(c3)c4cccnc4; Cc1cc(ccc1O
    C)C2(C(=O)N(C(=N2)N)C)c3cccc(c3)c4cccnc4
    ; COc1ccc(cc1C)[C@@]2(N=C(N)N(C)C2=O)c3c
    ccc(c3)c4cccnc4; O=C2N(C(=NC2(c1cc(c(OC)
    cc1)C)c4cccc(c3cccnc3)c4)N)C    		 (5S)-2-amino-5-(4-methoxy-3-methylphenyl)-3-methyl-5-(3-pyridin-3-ylphenyl)-3,5-dihydro-4H-imidazol-4-one
    42553
    X46
    CHEMBL565033    		 1 C17 H15 N3 O2 S InChI=1S/C17H15N3O2S/c1-2
    2-13-9-5-6-11(10-13)14(21
    )15-16(18)20-17(23-15)19-
    12-7-3-2-4-8-12/h2-10H,18
    H2,1H3,(H,19,20);
    LXKAYWZVBXYTGU-UHFFFAOYSA-N    		 COc1cccc(c1)C(=O)c2c(nc(s2)Nc3ccccc3)N;
    O=C(c1sc(nc1N)Nc2ccccc2)c3cccc(OC)c3; CO
    c1cccc(c1)C(=O)c2sc(Nc3ccccc3)nc2N    		 [4-amino-2-(phenylamino)-1,3-thiazol-5-yl](3-methoxyphenyl)methanone
    42554
    X47    		 1 C26 H31 N5 O2 InChI=1S/C26H31N5O2/c1-26
    (2,3)19-10-12-21(13-11-19
    )31(25(33)22-16-28-17-29-
    22)23(18-7-6-14-27-15-18)
    24(32)30-20-8-4-5-9-20/h6
    -7,10-17,20,23H,4-5,8-9H2
    ,1-3H3,(H,28,29)(H,30,32)
    /t23-/m1/s1;
    GYSUWMLOWVCSQJ-HSZRJFAPSA-N    		 CC(C)(C)c1ccc(cc1)N([C@H](c2cccnc2)C(=O)
    NC3CCCC3)C(=O)c4c[nH]cn4; CC(C)(C)c1ccc(
    cc1)N([C@@H](C(=O)NC2CCCC2)c3cccnc3)C(=O
    )c4c[nH]cn4; CC(C)(C)c1ccc(cc1)N(C(c2ccc
    nc2)C(=O)NC3CCCC3)C(=O)c4c[nH]cn4; C(=O)
    (c1ncnc1)N(c2ccc(C(C)(C)C)cc2)C(c3cccnc3
    )C(NC4CCCC4)=O; CC(C)(C)c1ccc(cc1)N([CH]
    (C(=O)NC2CCCC2)c3cccnc3)C(=O)c4c[nH]cn4    		 N-(4-tert-butylphenyl)-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-1H-imidazole-4-carboxamide
    42555
    X48
    ZINC000095921366    		 3 C11 H9 N O2 InChI=1S/C11H9NO2/c13-10-
    7-6-9(12-11(10)14)8-4-2-1
    -3-5-8/h1-5,7,13H,6H2;
    OERUTQQJGIUXIC-UHFFFAOYSA-N    		 c1ccc(cc1)C2=NC(=O)C(=CC2)O; O=C2N=C(c1c
    cccc1)CC=C2O; OC1=CCC(=NC1=O)c2ccccc2    		 3-hydroxy-6-phenylpyridin-2(5H)-one
    42556
    X49    		 1 C16 H18 F6 N4 O2 S InChI=1S/C16H18F6N4O2S/c1
    -28-8-11-24-26-10(13(16(2
    0,21)22)23-14(26)29-11)7-
    25-6-9(5-12(25)27)3-2-4-1
    5(17,18)19/h9H,2-8H2,1H3/
    t9-/m0/s1;
    RBBCVRVBYUAJOO-VIFPVBQESA-N    		 COCc1nn2c(c(nc2s1)C(F)(F)F)CN3C[C@H](CC3
    =O)CCCC(F)(F)F; FC(F)(F)CCCC1CC(=O)N(C1)
    Cc1c(nc2sc(COC)nn12)C(F)(F)F; COCc1nn2c(
    c(nc2s1)C(F)(F)F)CN3CC(CC3=O)CCCC(F)(F)F
    ; COCc1sc2nc(c(CN3C[CH](CCCC(F)(F)F)CC3=
    O)n2n1)C(F)(F)F; COCc1sc2nc(c(CN3C[C@@H]
    (CCCC(F)(F)F)CC3=O)n2n1)C(F)(F)F    		 (4S)-1-{[(4S)-2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl}-4-(4,4,4-trifluorobutyl)pyrrolidin-2-one
    42557
    X4A
    ZINC000058650575    		 0 C5 H11 O8 P InChI=1S/C5H11O8P/c6-3-1-
    4(7)13-5(3,8)2-12-14(9,10
    )11/h3-4,6-8H,1-2H2,(H2,9
    ,10,11)/t3-,4-,5+/m0/s1;
    SJMLCPWMIBHTKX-VAYJURFESA-N    		 C1[C@@H]([C@](O[C@@H]1O)(COP(=O)(O)O)O)O
    ; C1C(C(OC1O)(COP(=O)(O)O)O)O; O=P(OCC1(
    O)OC(O)CC1O)(O)O; O[CH]1C[CH](O)[C](O)(C
    O[P](O)(O)=O)O1; O[C@@H]1C[C@H](O)[C@@](
    O)(CO[P](O)(O)=O)O1    		 [(2R,3S,5S)-2,3,5-TRIHYDROXYTETRAHYDROFURAN-2-YL]METHYL DIHYDROGEN PHOSPHATE
    42558
    X4B
    CHEMBL1725944    		 1 C13 H11 Cl N4 O3 InChI=1S/C13H11ClN4O3/c14
    -10-5-11(17-7-8-2-1-3-16-
    6-8)9(13(15)19)4-12(10)18
    (20)21/h1-6,17H,7H2,(H2,1
    5,19);
    JDBYILINKOTBAJ-UHFFFAOYSA-N    		 c1cc(cnc1)CNc2cc(c(cc2C(=O)N)[N+](=O)[O-
    ])Cl; [O-][N+](=O)c2c(Cl)cc(NCc1cccnc1)c
    (C(=O)N)c2; NC(=O)c1cc(c(Cl)cc1NCc2cccnc
    2)[N+]([O-])=O    		 4-chloro-5-nitro-2-[(pyridin-3-ylmethyl)amino]benzamide
    42559
    X4C
    CHEMBL3288410
    ZINC000098209601    		 2 C23 H21 N5 InChI=1S/C23H21N5/c1-16-9
    -10-20-19(15-16)26-22(28(
    20)18-7-4-3-5-8-18)12-11-
    21-25-17(2)23-24-13-6-14-
    27(21)23/h3-10,13-15H,11-
    12H2,1-2H3;
    VOYXDWSUNQJWTO-UHFFFAOYSA-N    		 Cc1ccc2c(c1)nc(n2c3ccccc3)CCc4nc(c5n4ccc
    n5)C; Cc1ccc2n(c(CCc3nc(C)c4ncccn34)nc2c
    1)c5ccccc5; n2c1cc(ccc1n(c2CCc4nc(c3nccc
    n34)C)c5ccccc5)C    		 8-methyl-6-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-a]pyrimidine
    42560
    X4D
    CHEMBL3288411
    ZINC000098209602    		 2 C22 H19 N5 InChI=1S/C22H19N5/c1-16-9
    -10-20-19(14-16)25-22(26(
    20)17-6-3-2-4-7-17)12-11-
    21-23-15-18-8-5-13-24-27(
    18)21/h2-10,13-15H,11-12H
    2,1H3;
    UVMQXAHTUGJOHF-UHFFFAOYSA-N    		 n1c(n2ncccc2c1)CCc5nc3cc(ccc3n5c4ccccc4)
    C; Cc1ccc2c(c1)nc(n2c3ccccc3)CCc4ncc5n4n
    ccc5; Cc1ccc2n(c(CCc3ncc4cccnn34)nc2c1)c
    5ccccc5    		 7-[2-(5-methyl-1-phenyl-1H-benzimidazol-2-yl)ethyl]imidazo[1,5-b]pyridazine
    42561
    X4E    		 1 C53 H38 Ir N6 O S2 InChI=1S/C19H18N4O.2C17H1
    0NS.Ir/c24-19(9-7-15-4-3-
    10-20-12-15)23-14-16-6-8-
    18(22-13-16)17-5-1-2-11-2
    1-17;2*1-3-7-14-12(5-1)9-
    10-15(18-14)17-11-13-6-2-
    4-8-16(13)19-17;/h1-6,8,1
    0-13H,7,9,14H2,(H,23,24);
    2*1-10H;/q;;;+1;
    LVRVDIUEVNJJBT-UHFFFAOYSA-N    		 c1ccc2c(c1)c3c(s2)C4=CC=C5C=CC=CC5=[N]4[
    Ir+]367(c8c9ccccc9sc8C1=CC=C2C=CC=CC2=[N
    ]61)[N]1=CC=CC=C1C1=CC=C(C=[N]71)CNC(=O)
    CCc1cccnc1; O=C(CCc1cccnc1)NCc2ccc(nc2)c
    3ccccn3.s4c5ccccc5c([Ir+]c6c(sc7ccccc67)
    c8ccc9ccccc9n8)c4c%10ccc%11ccccc%11n%10;
    O=C(CCc1cccnc1)NCc1ccc2c3ccccn3[Ir+]34(
    c5c6ccccc6sc5c5ccc6ccccc6n53)(c3c5ccccc5
    sc3c3ccc5ccccc5n34)n2c1    		 {N-[([2,2'-bipyridin]-5-yl-kappa~2~N~1~,N~1'~)methyl]-3-(pyridin-3-yl)propanamide}bis[2-(quinolin-2-yl-kappaN)-1-benzothiophen-3-yl-kappaC~3~]iridium(1+)
    42562
    X4F    		 1 C20 H26 N6 O InChI=1S/C20H26N6O/c1-13(
    2)15-10-23-26-19(22-9-14-
    6-4-3-5-7-14)8-18(25-20(1
    5)26)24-16-11-21-12-17(16
    )27/h3-8,10,13,16-17,21-2
    2,27H,9,11-12H2,1-2H3,(H,
    24,25)/t16-,17+/m0/s1;
    SMVTWEKPNPYGQX-DLBZAZTESA-N    		 CC(C)c1cnn2c1nc(cc2NCc3ccccc3)N[C@H]4CNC
    [C@H]4O; CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH
    ]4CNC[CH]4O)nc12; CC(C)c1cnn2c(NCc3ccccc
    3)cc(N[C@H]4CNC[C@H]4O)nc12; CC(C)c1cnn2
    c1nc(cc2NCc3ccccc3)NC4CNCC4O    		 (3R,4S)-4-[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]pyrrolidin-3-ol
    42563
    X4G
    ZINC000115869366    		 1 C24 H30 F N5 O3 InChI=1S/C24H30FN5O3/c1-1
    5-8-19(9-16(2)22(15)33-7-
    6-31)27-24-26-10-21(25)23
    (28-24)30-11-17(3)18(13-3
    0)12-29-5-4-20(32)14-29/h
    8-11,13,20,31-32H,4-7,12,
    14H2,1-3H3,(H,26,27,28)/t
    20-/m1/s1;
    OSONANZITXBMIW-HXUWFJFHSA-N    		 Fc3cnc(nc3n1cc(c(c1)C)CN2CCC(O)C2)Nc4cc(
    c(OCCO)c(c4)C)C; Cc1cn(cc1CN2CC[CH](O)C2
    )c3nc(Nc4cc(C)c(OCCO)c(C)c4)ncc3F; Cc1cc
    (cc(c1OCCO)C)Nc2ncc(c(n2)n3cc(c(c3)CN4CC
    [C@H](C4)O)C)F; Cc1cn(cc1CN2CC[C@@H](O)C
    2)c3nc(Nc4cc(C)c(OCCO)c(C)c4)ncc3F; Cc1c
    c(cc(c1OCCO)C)Nc2ncc(c(n2)n3cc(c(c3)CN4C
    CC(C4)O)C)F    		 (3R)-1-{[1-(5-fluoro-2-{[4-(2-hydroxyethoxy)-3,5-dimethylphenyl]amino}pyrimidin-4-yl)-4-methyl-1H-pyrrol-3-yl]methyl}pyrrolidin-3-ol
    42564
    X4H    		 2 C24 H27 N7 O InChI=1S/C24H27N7O/c1-29-
    10-12-30(13-11-29)20-8-6-
    19(7-9-20)27-24-26-16-18-
    14-17(15-25)23(32)31(22(1
    8)28-24)21-4-2-3-5-21/h6-
    9,14,16,21H,2-5,10-13H2,1
    H3,(H,26,27,28);
    VADOZMZXXRBXNY-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(Nc3ncc4C=C(C#N)C(=O)N(C
    5CCCC5)c4n3)cc2; CN1CCN(CC1)c2ccc(cc2)Nc
    3ncc4c(n3)N(C(=O)C(=C4)C#N)C5CCCC5; CN1C
    CN(CC1)c1ccc(Nc2nc3N(C4CCCC4)C(=O)C(C#N)
    =Cc3cn2)cc1    		 Narazaciclib;
    8-cyclopentyl-2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxo-7,8-dihydropyrido[2,3-d]pyrimidine-6-carbonitrile
    42565
    X4I    		 1 C22 H16 F5 N3 O3 InChI=1S/C22H16F5N3O3/c23
    -14-7-15(24)9-16(8-14)28-
    10-19(31)29-21(22(32)30-3
    3)12-3-1-11(2-4-12)13-5-1
    7(25)20(27)18(26)6-13/h1-
    9,21,28,33H,10H2,(H,29,31
    )(H,30,32)/t21-/m1/s1;
    LVTVBRDIHXWPMD-OAQYLSRUSA-N    		 ONC(=O)[C@H](NC(=O)CNc1cc(F)cc(F)c1)c2cc
    c(cc2)c3cc(F)c(F)c(F)c3; Fc1cc(cc(F)c1F)
    c1ccc(cc1)C(NC(=O)CNc1cc(F)cc(F)c1)C(=O)
    NO; c1cc(ccc1c2cc(c(c(c2)F)F)F)C(C(=O)NO
    )NC(=O)CNc3cc(cc(c3)F)F; c1cc(ccc1c2cc(c
    (c(c2)F)F)F)[C@H](C(=O)NO)NC(=O)CNc3cc(c
    c(c3)F)F; ONC(=O)[CH](NC(=O)CNc1cc(F)cc(
    F)c1)c2ccc(cc2)c3cc(F)c(F)c(F)c3    		 N~2~-(3,5-difluorophenyl)-N-[(1R)-2-(hydroxyamino)-2-oxo-1-(3',4',5'-trifluoro[1,1'-biphenyl]-4-yl)ethyl]glycinamide
    42566
    X4L    		 1 C20 H26 N6 InChI=1S/C20H26N6/c1-14(2
    )17-13-23-26-19(22-11-15-
    6-4-3-5-7-15)10-18(25-20(
    17)26)24-16-8-9-21-12-16/
    h3-7,10,13-14,16,21-22H,8
    -9,11-12H2,1-2H3,(H,24,25
    )/t16-/m1/s1;
    KWDFGHBUDHESAI-MRXNPFEDSA-N    		 CC(C)c1cnn2c1nc(cc2NCc3ccccc3)N[C@@H]4CC
    NC4; CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4CC
    NC4)nc12; CC(C)c1cnn2c(NCc3ccccc3)cc(N[C
    @@H]4CCNC4)nc12; CC(C)c1cnn2c1nc(cc2NCc3
    ccccc3)NC4CCNC4    		 N7-(phenylmethyl)-3-propan-2-yl-N5-[(3R)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
    42567
    X4M
    CHEMBL5086820    		 1 C20 H25 N7 O10 P2 S2 InChI=1S/C20H25N7O10P2S2/
    c21-20-25-17-14(18(29)26-
    20)24-8-27(17)19-16-15(28
    )12(35-19)6-33-38(30,40)3
    6-11-4-10(34-13-1-2-22-7-
    23-13)3-9(11)5-32-39(31,4
    1)37-16/h1-2,7-12,15-16,1
    9,28H,3-6H2,(H,30,40)(H,3
    1,41)(H3,21,25,26,29)/t9-
    ,10-,11+,12-,15-,16-,19-,
    38-,39-/m1/s1;
    OYKBZTYSLUEHAP-FEFYGENMSA-N    		 c1cncnc1O[C@@H]2C[C@@H]3CO[P@](=O)(O[C@@
    H]4[C@@H]([C@@H](CO[P@](=O)(O[C@H]3C2)S)
    O[C@H]4n5cnc6c5N=C(NC6=O)N)O)S; c1cncnc1
    OC2CC3COP(=O)(OC4C(C(COP(=O)(OC3C2)S)OC4
    n5cnc6c5N=C(NC6=O)N)O)S; NC1=Nc2n(cnc2C(
    =O)N1)[C@@H]3O[C@@H]4CO[P@](S)(=O)O[C@H]
    5C[C@@H](C[C@@H]5CO[P@](S)(=O)O[C@@H]3[C
    @@H]4O)Oc6ccncn6; c1nc6c(n1C5C3C(C(COP(S
    )(OC2CC(CC2COP(S)(O3)=O)Oc4ncncc4)=O)O5)
    O)N=C(NC6=O)N; NC1=Nc2n(cnc2C(=O)N1)[CH]
    3O[CH]4CO[P](S)(=O)O[CH]5C[CH](C[CH]5CO[
    P](S)(=O)O[CH]3[CH]4O)Oc6ccncn6    		 (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)oxy]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
    42568
    X4N    		 1 C24 H36 F3 N5 O4 InChI=1S/C24H36F3N5O4/c1-
    22(2,3)17(31-21(36)24(25,
    26)27)20(35)32-11-14-15(2
    3(14,4)5)16(32)19(34)30-1
    3(10-28)9-12-7-6-8-29-18(
    12)33/h10,12-17,28H,6-9,1
    1H2,1-5H3,(H,29,33)(H,30,
    34)(H,31,36)/b28-10+/t12-
    ,13-,14-,15-,16-,17+/m0/s
    1;
    ANWPXQGZBIGAAL-OMYRVQQUSA-N    		 CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@
    H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]3CCC
    NC3=O)C=N)C2(C)C; CC1(C2C1C(N(C2)C(=O)C(
    C(C)(C)C)NC(=O)C(F)(F)F)C(=O)NC(CC3CCCNC
    3=O)C=N)C; [H]/N=C/[C@H](C[C@@H]1CCCNC1=
    O)NC(=O)[C@@H]2[C@@H]3[C@@H](C3(C)C)CN2C
    (=O)[C@H](C(C)(C)C)NC(=O)C(F)(F)F; CC1(C
    )C2C(C(=O)NC(C=N)CC3CCCNC3=O)N(CC21)C(=O
    )C(NC(=O)C(F)(F)F)C(C)(C)C; CC(C)(C)[CH]
    (NC(=O)C(F)(F)F)C(=O)N1C[CH]2[CH]([CH]1C
    (=O)N[CH](C[CH]3CCCNC3=O)C=N)C2(C)C    		 (1R,2S,5S)-N-{(1E,2S)-1-imino-3-[(3S)-2-oxopiperidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
    42569
    X4O    		 1 C16 H15 Br F N3 O3 InChI=1S/C16H15BrFN3O3/c1
    7-11-3-1-10(2-4-11)15(16(
    23)21-24)20-14(22)9-19-13
    -7-5-12(18)6-8-13/h1-8,15
    ,19,24H,9H2,(H,20,22)(H,2
    1,23)/t15-/m1/s1;
    VZOVWNGCSCSUGQ-OAHLLOKOSA-N    		 ONC(=O)[CH](NC(=O)CNc1ccc(F)cc1)c2ccc(Br
    )cc2; Brc1ccc(cc1)C(NC(=O)CNc1ccc(F)cc1)
    C(=O)NO; c1cc(ccc1C(C(=O)NO)NC(=O)CNc2cc
    c(cc2)F)Br; c1cc(ccc1[C@H](C(=O)NO)NC(=O
    )CNc2ccc(cc2)F)Br; ONC(=O)[C@H](NC(=O)CN
    c1ccc(F)cc1)c2ccc(Br)cc2    		 N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-(4-fluorophenyl)glycinamide
    42570
    X4P
    ZINC000000154099    		 1 C6 H5 Cl N2 O InChI=1S/C6H5ClN2O/c7-5-3
    -4(6(8)10)1-2-9-5/h1-3H,(
    H2,8,10);
    DEMJOLRJLACBRX-UHFFFAOYSA-N    		 c1cnc(cc1C(=O)N)Cl; C(N)(c1cc(Cl)ncc1)=O
    ; NC(=O)c1ccnc(Cl)c1    		 2-chloropyridine-4-carboxamide
    42571
    X4Q    		 1 C20 H26 N6 InChI=1S/C20H26N6/c1-14(2
    )17-13-23-26-19(22-11-15-
    6-4-3-5-7-15)10-18(25-20(
    17)26)24-16-8-9-21-12-16/
    h3-7,10,13-14,16,21-22H,8
    -9,11-12H2,1-2H3,(H,24,25
    )/t16-/m0/s1;
    KWDFGHBUDHESAI-INIZCTEOSA-N    		 CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@H]4CCNC4)
    nc12; CC(C)c1cnn2c(NCc3ccccc3)cc(N[CH]4C
    CNC4)nc12; CC(C)c1cnn2c1nc(cc2NCc3ccccc3
    )N[C@H]4CCNC4; CC(C)c1cnn2c1nc(cc2NCc3cc
    ccc3)NC4CCNC4    		 N7-(phenylmethyl)-3-propan-2-yl-N5-[(3S)-pyrrolidin-3-yl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
    42572
    X4R    		 4 C50 H64 N12 O5 S2 InChI=1S/C50H64N12O5S2/c1
    -30-27-60(22-11-23-61(30)
    48-53-20-18-36(56-48)44-5
    8-47(67-59-44)50(6)19-10-
    12-38-40(50)35(25-51)43(5
    2)69-38)21-9-7-8-13-39(64
    )57-42(49(3,4)5)46(66)62-
    28-34(63)24-37(62)45(65)5
    4-26-32-14-16-33(17-15-32
    )41-31(2)55-29-68-41/h14-
    18,20,29-30,34,37,42,63H,
    7-13,19,21-24,26-28,52H2,
    1-6H3,(H,54,65)(H,57,64)/
    t30-,34+,37-,42+,50-/m0/s
    1;
    KIQBPBZVTOQEQU-ZLYJQSHCSA-N    		 Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H]
    (CN3C(=O)[C@H](C(C)(C)C)NC(=O)CCCCCN4CCC
    N([C@H](C4)C)c5nccc(n5)c6nc(on6)[C@]7(CC
    Cc8c7c(c(s8)N)C#N)C)O; C[CH]1CN(CCCCCC(=
    O)N[CH](C(=O)N2C[CH](O)C[CH]2C(=O)NCc3cc
    c(cc3)c4scnc4C)C(C)(C)C)CCCN1c5nccc(n5)c
    6noc(n6)[C]7(C)CCCc8sc(N)c(C#N)c78; C[C@
    H]1CN(CCCCCC(=O)N[C@H](C(=O)N2C[C@H](O)C
    [C@H]2C(=O)NCc3ccc(cc3)c4scnc4C)C(C)(C)C
    )CCCN1c5nccc(n5)c6noc(n6)[C@@]7(C)CCCc8s
    c(N)c(C#N)c78; Cc1c(scn1)c2ccc(cc2)CNC(=
    O)C3CC(CN3C(=O)C(C(C)(C)C)NC(=O)CCCCCN4C
    CCN(C(C4)C)c5nccc(n5)c6nc(on6)C7(CCCc8c7
    c(c(s8)N)C#N)C)O    		 (2S,4R)-1-[(2S)-2-[6-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]hexanoylamino]-3,3-dimethyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    42573
    X4S    		 0 C20 H34 O14 S3 InChI=1S/C20H34O14S3/c21-
    5-1-32-18(14(27)9(5)22)36
    -7-3-34-20(16(29)11(7)24)
    37-8-4-33-19(15(28)12(8)2
    5)35-6-2-31-17(30)13(26)1
    0(6)23/h5-30H,1-4H2/t5-,6
    -,7-,8-,9+,10+,11+,12+,13
    -,14-,15-,16-,17-,18+,19+
    ,20+/m1/s1;
    DHSTUGPKLPBXEA-SVRBUABSSA-N    		 S(C2COC(SC1C(O)C(O)C(O)OC1)C(O)C2O)C4OCC
    (SC3OCC(O)C(O)C3O)C(O)C4O; O[C@@H]1CO[C@
    @H](S[C@@H]2CO[C@@H](S[C@@H]3CO[C@@H](S[
    C@@H]4CO[C@@H](O)[C@H](O)[C@H]4O)[C@H](O
    )[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
    ; C1[C@H]([C@@H]([C@H]([C@@H](O1)S[C@@H]
    2CO[C@H]([C@@H]([C@H]2O)O)S[C@@H]3CO[C@H
    ]([C@@H]([C@H]3O)O)S[C@@H]4CO[C@H]([C@@H
    ]([C@H]4O)O)O)O)O)O; C1C(C(C(C(O1)SC2COC
    (C(C2O)O)SC3COC(C(C3O)O)SC4COC(C(C4O)O)O
    )O)O)O; O[CH]1CO[CH](S[CH]2CO[CH](S[CH]3
    CO[CH](S[CH]4CO[CH](O)[CH](O)[CH]4O)[CH]
    (O)[CH]3O)[CH](O)[CH]2O)[CH](O)[CH]1O    		 beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyranosyl-(1->4)-4-thio-beta-D-xylopyr anose;
    thio-linked xylotetraose
    42574
    X4T    		 1 C16 H16 Br N3 O3 InChI=1S/C16H16BrN3O3/c17
    -12-8-6-11(7-9-12)15(16(2
    2)20-23)19-14(21)10-18-13
    -4-2-1-3-5-13/h1-9,15,18,
    23H,10H2,(H,19,21)(H,20,2
    2)/t15-/m1/s1;
    OWOBNWFQHMQCNQ-OAHLLOKOSA-N    		 Brc1ccc(cc1)C(NC(=O)CNc1ccccc1)C(=O)NO;
    ONC(=O)[CH](NC(=O)CNc1ccccc1)c2ccc(Br)cc
    2; c1ccc(cc1)NCC(=O)NC(c2ccc(cc2)Br)C(=O
    )NO; ONC(=O)[C@H](NC(=O)CNc1ccccc1)c2ccc
    (Br)cc2; c1ccc(cc1)NCC(=O)N[C@H](c2ccc(c
    c2)Br)C(=O)NO    		 N-[(1R)-1-(4-bromophenyl)-2-(hydroxyamino)-2-oxoethyl]-N~2~-phenylglycinamide
    42575
    X4U
    CHEMBL3693786
    DB15449
    ZINC000098023187    		 6 C24 H26 Cl N5 O3 InChI=1S/C24H26ClN5O3/c25
    -20-12-7-8-13-21(20)30(19
    -10-4-3-5-11-19)24-27-16-
    18(17-28-24)23(32)26-15-9
    -2-1-6-14-22(31)29-33/h3-
    5,7-8,10-13,16-17,33H,1-2
    ,6,9,14-15H2,(H,26,32)(H,
    29,31);
    VLIUIBXPEDFJRF-UHFFFAOYSA-N    		 ONC(=O)CCCCCCNC(=O)c1cnc(nc1)N(c2ccccc2)
    c3ccccc3Cl; c1ccc(cc1)N(c2ccccc2Cl)c3ncc
    (cn3)C(=O)NCCCCCCC(=O)NO; ONC(=O)CCCCCCN
    C(=O)c1cnc(nc1)N(c1ccccc1Cl)c1ccccc1    		 Citarinostat;
    2-[(2-chlorophenyl)(phenyl)amino]-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide
    42576
    X4V
    ZINC000032175846    		 1 C7 H11 N3 InChI=1S/C7H11N3/c1-10(2)
    6-3-4-9-7(8)5-6/h3-5H,1-2
    H3,(H2,8,9);
    QEDNABCLVCJRLV-UHFFFAOYSA-N    		 CN(C)c1ccnc(N)c1; CN(C)c1ccnc(c1)N N~4~,N~4~-dimethylpyridine-2,4-diamine
    42577
    X4W    		 1 C22 H18 N4 O2 InChI=1S/C22H18N4O2/c1-15
    (16-7-3-2-4-8-16)26-21(27
    )14-28-19-11-10-17(24-22(
    19)26)18-13-23-20-9-5-6-1
    2-25(18)20/h2-13,15H,14H2
    ,1H3/t15-/m1/s1;
    SYVMVOGMTMPBEH-OAHLLOKOSA-N    		 CC(N1c2nc(ccc2OCC1=O)c1cnc2ccccn21)c1ccc
    cc1; C[C@H](c1ccccc1)N2c3c(ccc(n3)c4cnc5
    n4cccc5)OCC2=O; CC(c1ccccc1)N2c3c(ccc(n3
    )c4cnc5n4cccc5)OCC2=O; C[CH](N1C(=O)COc2
    ccc(nc12)c3cnc4ccccn34)c5ccccc5; C[C@@H]
    (N1C(=O)COc2ccc(nc12)c3cnc4ccccn34)c5ccc
    cc5    		 (6P)-6-[(4S)-imidazo[1,2-a]pyridin-3-yl]-4-[(1R)-1-phenylethyl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
    42578
    X4X    		 6 C20 H37 N O3 InChI=1S/C20H37NO3/c1-2-3
    -4-5-6-8-11-14-19(23)15-1
    2-9-7-10-13-16-20(24)21-1
    7-18-22/h6,8,11,14,19,22-
    23H,2-5,7,9-10,12-13,15-1
    8H2,1H3,(H,21,24)/b8-6-,1
    4-11+/t19-/m0/s1;
    VYCHZJQSKAOAAT-HGKNAVPSSA-N    		 CCCCCC=CC=C[CH](O)CCCCCCCC(=O)NCCO; CCCC
    C\C=C/C=C/[C@H](O)CCCCCCCC(=O)NCCO; OCCN
    C(=O)CCCCCCCC(O)\C=C\C=C/CCCCC; CCCCC/C=
    C\C=C\[C@@H](CCCCCCCC(=O)NCCO)O; CCCCCC=
    CC=CC(CCCCCCCC(=O)NCCO)O    		 (9R,10E,12Z)-9-hydroxy-N-(2-hydroxyethyl)octadeca-10,12-dienamide
    42579
    X4Y    		 0 C9 H18 N2 O InChI=1S/C9H18N2O/c10-9-6
    -8(11-12-9)7-4-2-1-3-5-7/
    h7-9,11H,1-6,10H2/t8-,9+/
    m0/s1;
    YFSXUMOYIHJBSI-DTWKUNHWSA-N    		 C2C(C1CC(N)ON1)CCCC2; C1CCC(CC1)[C@@H]2C
    [C@@H](ON2)N; N[C@H]1C[C@H](NO1)C2CCCCC2
    ; C1CCC(CC1)C2CC(ON2)N; N[CH]1C[CH](NO1)
    C2CCCCC2    		 (3S,5R)-3-cyclohexyl-1,2-oxazolidin-5-amine
    42580
    X4Z    		 0 C25 H28 N8 O S InChI=1S/C25H28N8OS/c1-15
    -26-18-11-12-35-20(18)23(
    27-15)29-22-17-13-33(25(2
    ,3)21(17)30-31-22)24(34)2
    8-19(14-32(4)5)16-9-7-6-8
    -10-16/h6-12,19H,13-14H2,
    1-5H3,(H,28,34)/b29-22+/t
    19-/m1/s1;
    JTNVXNKEXQGDNF-SQQMWKICSA-N    		 Cc1nc2ccsc2c(n1)N=C3C4=C(C(N(C4)C(=O)NC(
    CN(C)C)c5ccccc5)(C)C)N=N3; Cc1nc2ccsc2c(
    n1)N=C3C4=C(C(N(C4)C(=O)N[C@H](CN(C)C)c5
    ccccc5)(C)C)N=N3; CN(C)C[CH](NC(=O)N1CC2
    =C(N=NC2=Nc3nc(C)nc4ccsc34)C1(C)C)c5cccc
    c5; CN(C)C[C@@H](NC(=O)N1CC2=C(N=NC2=Nc3
    nc(C)nc4ccsc34)C1(C)C)c5ccccc5; O=C(NC(c
    1ccccc1)CN(C)C)N5C(C=4N=N\C(=N\c3nc(nc2c
    3scc2)C)C=4C5)(C)C    		 (3E)-N-[(1S)-2-(DIMETHYLAMINO)-1-PHENYLETHYL]-6,6-DIMETHYL-3-[(2-METHYLTHIENO[3,2-D]PYRIMIDIN-4-YL)IMINO]-4,6-DIHYDROPYRROLO[3,4-C]PYRAZOLE-5(3H)-CARBOXAMIDE;
    PF-0375830
    42581
    X50    		 1 C22 H30 N6 O2 InChI=1S/C22H30N6O2/c1-15
    (2)17-12-26-28-20(24-11-1
    6-6-4-3-5-7-16)10-19(27-2
    1(17)28)25-14-22(30)8-9-2
    3-13-18(22)29/h3-7,10,12,
    15,18,23-24,29-30H,8-9,11
    ,13-14H2,1-2H3,(H,25,27)/
    t18-,22-/m1/s1;
    OVDMCYNLHNMECD-XMSQKQJNSA-N    		 CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC
    [CH]4O)nc12; CC(C)c1cnn2c1nc(cc2NCc3cccc
    c3)NCC4(CCNCC4O)O; CC(C)c1cnn2c1nc(cc2NC
    c3ccccc3)NC[C@@]4(CCNC[C@H]4O)O; CC(C)c1
    cnn2c(NCc3ccccc3)cc(NC[C@]4(O)CCNC[C@H]4
    O)nc12    		 (3R,4R)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
    42582
    X51    		 1 C6 H16 N2 O2 InChI=1S/C6H16N2O2/c1-6(9
    ,10)8-5-3-2-4-7/h8-10H,2-
    5,7H2,1H3;
    SEXXKOJZDMIAOI-UHFFFAOYSA-N    		 CC(NCCCCN)(O)O; CC(O)(NCCCCN)O; CC(O)(O)
    NCCCCN    		 1-[(4-aminobutyl)amino]ethane-1,1-diol
    42583
    X52    		 1 C22 H28 N6 O2 S2 InChI=1S/C22H28N6O2S2/c1-
    6-18-19(13-23)21(27(3)12-
    11-25-2)26-22(20(18)14-24
    )31-15-16-7-9-17(10-8-16)
    28(4)32(5,29)30/h7-10,25H
    ,6,11-12,15H2,1-5H3;
    GQHBHKILJGTNGL-UHFFFAOYSA-N    		 CCc1c(c(nc(c1C#N)SCc2ccc(cc2)N(C)S(=O)(=
    O)C)N(C)CCNC)C#N; CCc1c(C#N)c(N(CCNC)C)n
    c(c1C#N)SCc2ccc(cc2)N(C)S(C)(=O)=O; CCc1
    c(C#N)c(SCc2ccc(cc2)N(C)[S](C)(=O)=O)nc(
    N(C)CCNC)c1C#N    		 N-(4-{[(3,5-dicyano-4-ethyl-6-{methyl[2-(methylamino)ethyl]amino}pyridin-2-yl)sulfanyl]methyl}phenyl)-N-methylmethanesulfonamide
    42584
    X53    		 4 C50 H60 N12 O6 S2 InChI=1S/C50H60N12O6S2/c1
    -29(2)41(47(65)62-27-34(6
    3)22-37(62)46(64)54-25-32
    -11-13-33(14-12-32)43-31(
    4)55-28-69-43)38-23-40(58
    -67-38)66-21-7-6-18-60-19
    -9-20-61(30(3)26-60)49-53
    -17-15-36(56-49)45-57-48(
    68-59-45)50(5)16-8-10-39-
    42(50)35(24-51)44(52)70-3
    9/h11-15,17,23,28-30,34,3
    7,41,63H,6-10,16,18-22,25
    -27,52H2,1-5H3,(H,54,64)/
    t30-,34+,37-,41+,50-/m0/s
    1;
    YIBGZBSCYLTBRE-GMDSDUMKSA-N    		 CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)
    NCc2ccc(cc2)c3scnc3C)c4onc(OCCCCN5CCCN([
    C@@H](C)C5)c6nccc(n6)c7noc(n7)[C@@]8(C)C
    CCc9sc(N)c(C#N)c89)c4; Cc1c(scn1)c2ccc(c
    c2)CNC(=O)C3CC(CN3C(=O)C(c4cc(no4)OCCCCN
    5CCCN(C(C5)C)c6nccc(n6)c7nc(on7)C8(CCCc9
    c8c(c(s9)N)C#N)C)C(C)C)O; CC(C)[CH](C(=O
    )N1C[CH](O)C[CH]1C(=O)NCc2ccc(cc2)c3scnc
    3C)c4onc(OCCCCN5CCCN([CH](C)C5)c6nccc(n6
    )c7noc(n7)[C]8(C)CCCc9sc(N)c(C#N)c89)c4;
    Cc1c(scn1)c2ccc(cc2)CNC(=O)[C@@H]3C[C@H
    ](CN3C(=O)[C@@H](c4cc(no4)OCCCCN5CCCN([C
    @H](C5)C)c6nccc(n6)c7nc(on7)[C@]8(CCCc9c
    8c(c(s9)N)C#N)C)C(C)C)O    		 (2S,4R)-1-[(2R)-2-[3-[4-[(3S)-4-[4-[5-[(4S)-2-azanyl-3-cyano-4-methyl-6,7-dihydro-5H-1-benzothiophen-4-yl]-1,2,4-oxadiazol-3-yl]pyrimidin-2-yl]-3-methyl-1,4-diazepan-1-yl]butoxy]-1,2-oxazol-5-yl]-3-methyl-butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]-4-oxidanyl-pyrrolidine-2-carboxamide
    42585
    X54    		 1 C9 H23 N3 O2 InChI=1S/C9H23N3O2/c1-9(1
    3,14)12-8-3-2-6-11-7-4-5-
    10/h11-14H,2-8,10H2,1H3;
    WAYWJVQKELFVTE-UHFFFAOYSA-N    		 CC(NCCCCNCCCN)(O)O; CC(O)(O)NCCCCNCCCN;
    C(CCNCCCCNC(C)(O)O)N    		 1-({4-[(3-aminopropyl)amino]butyl}amino)ethane-1,1-diol
    42586
    X55
    ZINC000039310179    		 1 C17 H16 Br N O3 S InChI=1S/C17H16BrNO3S/c1-
    22-15-7-12(13(18)8-14(15)
    20)17-19(16(21)10-23-17)9
    -11-5-3-2-4-6-11/h2-8,17,
    20H,9-10H2,1H3/t17-/m1/s1;
    IHRIZEYEEMHXFS-QGZVFWFLSA-N    		 O=C2N(Cc1ccccc1)C(SC2)c3cc(OC)c(O)cc3Br;
    COc1cc(c(cc1O)Br)C2N(C(=O)CS2)Cc3ccccc3
    ; COc1cc([C@H]2SCC(=O)N2Cc3ccccc3)c(Br)c
    c1O; COc1cc(c(cc1O)Br)[C@@H]2N(C(=O)CS2)
    Cc3ccccc3; COc1cc([CH]2SCC(=O)N2Cc3ccccc
    3)c(Br)cc1O    		 (2R)-3-benzyl-2-(2-bromo-4-hydroxy-5-methoxyphenyl)-1,3-thiazolidin-4-one
    42587
    X56    		 2 C14 H14 N8 O4 S3 InChI=1S/C14H14N8O4S3/c1-
    6-17-18-14(29-6)28-4-7-3-
    27-12-9(11(24)22(12)10(7)
    13(25)26)16-8(23)2-21-5-1
    5-19-20-21/h5,9,12H,2-4H2
    ,1H3,(H,16,23)(H,25,26)/t
    9-,12-/m1/s1;
    MLYYVTUWGNIJIB-BXKDBHETSA-N    		 Cc1sc(SCC2=C(N3[CH](SC2)[CH](NC(=O)Cn4cn
    nn4)C3=O)C(O)=O)nn1; Cc1sc(SCC2=C(N3[C@H
    ](SC2)[C@H](NC(=O)Cn4cnnn4)C3=O)C(O)=O)n
    n1; Cc1nnc(s1)SCC2=C(N3C(C(C3=O)NC(=O)Cn
    4cnnn4)SC2)C(=O)O; Cc1nnc(s1)SCC2=C(N3[C
    @@H]([C@@H](C3=O)NC(=O)Cn4cnnn4)SC2)C(=O
    )O    		 Cefazolin
    42588
    X57    		 2 C10 H14 F N3 O5 InChI=1S/C10H14FN3O5/c1-5
    -2-7(9(12)16)14(4-15)3-6(
    5)13-19-8(11)10(17)18/h2,
    4,6-8,13H,3H2,1H3,(H2,12,
    16)(H,17,18)/t6-,7-,8-/m0
    /s1;
    NOCLDVJNWBTORY-FXQIFTODSA-N    		 O=C(C1C=C(C)C(NOC(C(=O)O)F)CN1C=O)N; CC1
    =C[C@H](N(C[C@@H]1NO[C@H](F)C(O)=O)C=O)C
    (N)=O; CC1=CC(N(CC1NOC(C(=O)O)F)C=O)C(=O
    )N; CC1=C[C@H](N(C[C@@H]1NO[C@@H](C(=O)O
    )F)C=O)C(=O)N; CC1=C[CH](N(C[CH]1NO[CH](
    F)C(O)=O)C=O)C(N)=O    		 (2R)-({[(3R,6S)-6-carbamoyl-1-formyl-4-methyl-1,2,3,6-tetrahydropyridin-3-yl]amino}oxy)(fluoro)acetic acid
    42589
    X58    		 1 C22 H30 N6 O2 InChI=1S/C22H30N6O2/c1-15
    (2)17-12-26-28-20(24-11-1
    6-6-4-3-5-7-16)10-19(27-2
    1(17)28)25-14-22(30)8-9-2
    3-13-18(22)29/h3-7,10,12,
    15,18,23-24,29-30H,8-9,11
    ,13-14H2,1-2H3,(H,25,27)/
    t18-,22-/m0/s1;
    OVDMCYNLHNMECD-AVRDEDQJSA-N    		 CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C]4(O)CCNC
    [CH]4O)nc12; CC(C)c1cnn2c(NCc3ccccc3)cc(
    NC[C@@]4(O)CCNC[C@@H]4O)nc12; CC(C)c1cnn
    2c1nc(cc2NCc3ccccc3)NCC4(CCNCC4O)O; CC(C
    )c1cnn2c1nc(cc2NCc3ccccc3)NC[C@]4(CCNC[C
    @@H]4O)O    		 (3S,4S)-4-[[[7-[(phenylmethyl)amino]-3-propan-2-yl-pyrazolo[1,5-a]pyrimidin-5-yl]amino]methyl]piperidine-3,4-diol
    42590
    X59    		 2 C21 H21 N3 O4 InChI=1S/C21H21N3O4/c1-13
    (2)28-16-8-9-19(27-3)17(1
    0-16)23-20-12-22-11-18(24
    -20)14-4-6-15(7-5-14)21(2
    5)26/h4-13H,1-3H3,(H,23,2
    4)(H,25,26);
    YITHRAGTKVMJPO-UHFFFAOYSA-N    		 CC(C)Oc1ccc(c(c1)Nc2cncc(n2)c3ccc(cc3)C(
    =O)O)OC; COc1ccc(OC(C)C)cc1Nc2cncc(n2)c3
    ccc(cc3)C(O)=O    		 4-[6-[(2-methoxy-5-propan-2-yloxy-phenyl)amino]pyrazin-2-yl]benzoic acid
    42591
    X5A
    CHEMBL81241
    ZINC000001529505    		 1 C6 H14 N2 O InChI=1S/C6H14N2O/c1-6(9)
    8-5-3-2-4-7/h2-5,7H2,1H3,
    (H,8,9);
    KLZGKIDSEJWEDW-UHFFFAOYSA-N    		 CC(=O)NCCCCN; CC(NCCCCN)=O N-(4-aminobutyl)acetamide;
    N-Acetylputrescine
    42592
    X5B    		 2 C26 H31 Cl N4 O4 InChI=1S/C26H31ClN4O4/c27
    -20-12-19(22-2-1-9-29-30-
    22)13-21(14-20)28-10-7-17
    -3-5-18(6-4-17)8-11-31-15
    -24(33)26(35)25(34)23(31)
    16-32/h1-6,9,12-14,23-26,
    28,32-35H,7-8,10-11,15-16
    H2/t23-,24+,25-,26-/m1/s1;
    OCKWGRBGNLPCDQ-XDZVQPMWSA-N    		 c1cc(nnc1)c2cc(cc(c2)Cl)NCCc3ccc(cc3)CCN
    4CC(C(C(C4CO)O)O)O; c1cc(nnc1)c2cc(cc(c2
    )Cl)NCCc3ccc(cc3)CCN4C[C@@H]([C@H]([C@@H
    ]([C@H]4CO)O)O)O; Clc1cc(cc(c1)NCCc1ccc(
    CCN2CC(O)C(O)C(O)C2CO)cc1)c1cccnn1; OC[C
    @@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCc2cc
    c(CCNc3cc(Cl)cc(c3)c4cccnn4)cc2; OC[CH]1
    [CH](O)[CH](O)[CH](O)CN1CCc2ccc(CCNc3cc(
    Cl)cc(c3)c4cccnn4)cc2    		 (2R,3R,4R,5S)-1-{2-[4-(2-{[(5M)-3-chloro-5-(pyridazin-3-yl)phenyl]amino}ethyl)phenyl]ethyl}-2-(hydroxymethyl)piperidine-3,4,5-triol
    42593
    X5C    		 8 C45 H56 N6 O6 InChI=1S/C45H56N6O6/c1-5-
    6-8-21-41(54)48-37(23-31-
    25-46-35-19-13-11-17-33(3
    1)35)42(55)49-38(24-32-26
    -47-36-20-14-12-18-34(32)
    36)43(56)50-40(22-30-15-9
    -7-10-16-30)45(4)44(3,28-
    53)51-39(27-52)29(2)57-45
    /h7,9-20,25-27,29,37-40,4
    6-47,51,53H,5-6,8,21-24,2
    8H2,1-4H3,(H,48,54)(H,49,
    55)(H,50,56)/t29-,37+,38+
    ,39-,40+,44-,45+/m1/s1;
    CAPIPKYPZCWPIP-WTXFIQMLSA-N    		 CCCCCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O
    )N[C@@H](Cc3c[nH]c4c3cccc4)C(=O)N[C@@H](
    Cc5ccccc5)[C@]6([C@@](N[C@@H]([C@H](O6)C
    )C=O)(C)CO)C; CCCCCC(=O)N[CH](Cc1c[nH]c2
    ccccc12)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(=
    O)N[CH](Cc5ccccc5)[C]6(C)O[CH](C)[CH](N[
    C]6(C)CO)C=O; CCCCCC(=O)N[C@@H](Cc1c[nH]
    c2ccccc12)C(=O)N[C@@H](Cc3c[nH]c4ccccc34
    )C(=O)N[C@@H](Cc5ccccc5)[C@]6(C)O[C@H](C
    )[C@H](N[C@]6(C)CO)C=O; CCCCCC(=O)NC(Cc1
    c[nH]c2c1cccc2)C(=O)NC(Cc3c[nH]c4c3cccc4
    )C(=O)NC(Cc5ccccc5)C6(C(NC(C(O6)C)C=O)(C
    )CO)C    		 N-[(2S)-1-[[(2S)-1-[[(1S)-1-[(2S,3R,5S,6R)-3-(hydroxymethyl)-5-methanoyl-2,3,6-trimethyl-morpholin-2-yl]-2-phenyl-ethyl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]hexanamide;
    proteasome inhibitor CP-17
    42594
    X5D    		 1 C20 H25 N7 O12 P2 InChI=1S/C20H25N7O12P2/c2
    1-20-25-17-14(18(29)26-20
    )24-8-27(17)19-16-15(28)1
    2(37-19)6-35-40(30,31)38-
    11-4-10(36-13-1-2-22-7-23
    -13)3-9(11)5-34-41(32,33)
    39-16/h1-2,7-12,15-16,19,
    28H,3-6H2,(H,30,31)(H,32,
    33)(H3,21,25,26,29)/t9-,1
    0-,11+,12-,15-,16-,19-/m1
    /s1;
    IQDCEFNXFAZHCY-SECPXAEJSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](O)
    (=O)O[CH]5C[CH](C[CH]5CO[P](O)(=O)O[CH]3
    [CH]4O)Oc6ccncn6; c1nc6c(n1C5C3C(C(COP(O
    )(OC2CC(CC2COP(=O)(O3)O)Oc4ncncc4)=O)O5)
    O)N=C(NC6=O)N; c1cncnc1O[C@@H]2C[C@@H]3C
    OP(=O)(O[C@@H]4[C@@H]([C@@H](COP(=O)(O[C
    @H]3C2)O)O[C@H]4n5cnc6c5N=C(NC6=O)N)O)O;
    NC1=Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[
    P](O)(=O)O[C@H]5C[C@@H](C[C@@H]5CO[P](O)
    (=O)O[C@@H]3[C@@H]4O)Oc6ccncn6; c1cncnc1
    OC2CC3COP(=O)(OC4C(C(COP(=O)(OC3C2)O)OC4
    n5cnc6c5N=C(NC6=O)N)O)O    		 (2R,5R,7R,8R,10S,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2,10,16-trihydroxy-14-[(pyrimidin-4-yl)oxy]decahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
    42595
    X5E    		 2 C22 H19 N3 O3 InChI=1S/C22H19N3O3/c1-14
    (2)28-18-8-7-16-9-10-25(2
    0(16)11-18)21-13-23-12-19
    (24-21)15-3-5-17(6-4-15)2
    2(26)27/h3-14H,1-2H3,(H,2
    6,27);
    FMENLVZROFNANR-UHFFFAOYSA-N    		 CC(C)Oc1ccc2ccn(c3cncc(n3)c4ccc(cc4)C(O)
    =O)c2c1; CC(C)Oc1ccc2ccn(c2c1)c3cncc(n3)
    c4ccc(cc4)C(=O)O    		 4-[6-(6-propan-2-yloxyindol-1-yl)pyrazin-2-yl]benzoic acid
    42596
    X5F    		 2 C24 H29 N5 O10 S InChI=1S/C24H29N5O10S/c25
    -21(32)18(8-9-19(30)31)29
    -23(34)16-2-1-3-17(20(16)
    24(35)36)27-10-12-39-13-1
    1-28-22(33)14-4-6-15(7-5-
    14)40(26,37)38/h1-7,18,27
    H,8-13H2,(H2,25,32)(H,28,
    33)(H,29,34)(H,30,31)(H,3
    5,36)(H2,26,37,38)/t18-/m
    1/s1;
    BGBYSJKQYBBRTL-GOSISDBHSA-N    		 c1cc(c(c(c1)NCCOCCNC(=O)c2ccc(cc2)S(=O)(
    =O)N)C(=O)O)C(=O)NC(CCC(=O)O)C(=O)N; NC(
    =O)[C@@H](CCC(O)=O)NC(=O)c1cccc(NCCOCCNC
    (=O)c2ccc(cc2)[S](N)(=O)=O)c1C(O)=O; c1c
    c(c(c(c1)NCCOCCNC(=O)c2ccc(cc2)S(=O)(=O)
    N)C(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N; O=
    S(N)(=O)c1ccc(cc1)C(=O)NCCOCCNc1cccc(C(=
    O)NC(CCC(=O)O)C(N)=O)c1C(=O)O; NC(=O)[CH
    ](CCC(O)=O)NC(=O)c1cccc(NCCOCCNC(=O)c2cc
    c(cc2)[S](N)(=O)=O)c1C(O)=O    		 2-[[(2~{R})-1-azanyl-5-oxidanyl-1,5-bis(oxidanylidene)pentan-2-yl]carbamoyl]-6-[2-[2-[(4-sulfamoylphenyl)carbonylamino]ethoxy]ethylamino]benzoic acid
    42597
    X5G
    CHEMBL3622942
    ZINC000263620338    		 2 C27 H36 N6 O2 InChI=1S/C27H36N6O2/c1-19
    -12-23(13-20(2)26(19)35-1
    1-10-31-8-4-5-9-31)29-27-
    28-7-6-25(30-27)33-14-21(
    3)22(16-33)15-32-17-24(34
    )18-32/h6-7,12-14,16,24,3
    4H,4-5,8-11,15,17-18H2,1-
    3H3,(H,28,29,30);
    CXYOUSONGUCKEF-UHFFFAOYSA-N    		 Cc1cn(cc1CN2CC(O)C2)c3ccnc(Nc4cc(C)c(OCC
    N5CCCC5)c(C)c4)n3; O(c4c(cc(Nc3nc(n1cc(c
    (c1)CN2CC(O)C2)C)ccn3)cc4C)C)CCN5CCCC5;
    Cc1cc(cc(c1OCCN2CCCC2)C)Nc3nccc(n3)n4cc(
    c(c4)CN5CC(C5)O)C    		 1-({1-[2-({3,5-dimethyl-4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}amino)pyrimidin-4-yl]-4-methyl-1H-pyrrol-3-yl}methyl)azetidin-3-ol
    42598
    X5H    		 0 C8 H13 N O4 InChI=1S/C8H13NO4/c10-7(1
    1)4-2-1-3-5-9-6-8(12)13/h
    1,3,9H,2,4-6H2,(H,10,11)(
    H,12,13)/b3-1+;
    NGHLUBBLFARTJA-HNQUOIGGSA-N    		 C(CC(=O)O)/C=C/CNCC(=O)O; OC(=O)CCC=CCNC
    C(O)=O; C(CC(=O)O)C=CCNCC(=O)O; OC(=O)CC
    /C=C/CNCC(O)=O    		 (~{E})-6-(2-hydroxy-2-oxoethylamino)hex-4-enoic acid
    42599
    X5I    		 1 C21 H23 N5 O2 InChI=1S/C21H23N5O2/c27-2
    0-14-28-18-9-8-16(17-12-2
    3-19-7-3-5-11-25(17)19)24
    -21(18)26(20)13-15-6-2-1-
    4-10-22-15/h3,5,7-9,11-12
    ,15,22H,1-2,4,6,10,13-14H
    2/t15-/m1/s1;
    YYCHTNBYNGXUNO-OAHLLOKOSA-N    		 O=C1COc2ccc(nc2N1C[CH]3CCCCCN3)c4cnc5ccc
    cn45; c1ccn2c(c1)ncc2c3ccc4c(n3)N(C(=O)C
    O4)C[C@H]5CCCCCN5; O=C1COc2ccc(nc2N1CC1C
    CCCCN1)c1cnc2ccccn21; c1ccn2c(c1)ncc2c3c
    cc4c(n3)N(C(=O)CO4)CC5CCCCCN5; O=C1COc2c
    cc(nc2N1C[C@H]3CCCCCN3)c4cnc5ccccn45    		 (6M)-4-{[(2R)-azepan-2-yl]methyl}-6-[(4R)-imidazo[1,2-a]pyridin-3-yl]-2H-pyrido[3,2-b][1,4]oxazin-3(4H)-one
    42600
    X5J
    CHEMBL5092444    		 1 C20 H26 N8 O9 P2 S2 InChI=1S/C20H26N8O9P2S2/c
    21-20-26-17-14(18(30)27-2
    0)24-8-28(17)19-16-15(29)
    12(35-19)6-34-38(31,40)36
    -11-4-10(25-13-1-2-22-7-2
    3-13)3-9(11)5-33-39(32,41
    )37-16/h1-2,7-12,15-16,19
    ,29H,3-6H2,(H,31,40)(H,32
    ,41)(H,22,23,25)(H3,21,26
    ,27,30)/t9-,10-,11+,12-,1
    5-,16-,19-,38-,39-/m1/s1;
    DXJHOSYLPZBMEZ-FEFYGENMSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH]4CO[P](S)
    (=O)O[CH]5C[CH](C[CH]5CO[P](S)(=O)O[CH]3
    [CH]4O)Nc6ccncn6; c1nc6c(n1C2OC3COP(=O)(
    OC4CC(CC4COP(=O)(OC2C3O)S)Nc5ncncc5)S)N=
    C(NC6=O)N; c1cncnc1NC2CC3COP(=O)(OC4C(C(
    COP(=O)(OC3C2)S)OC4n5cnc6c5N=C(NC6=O)N)O
    )S; c1cncnc1N[C@@H]2C[C@@H]3CO[P@](=O)(O
    [C@@H]4[C@@H]([C@@H](CO[P@](=O)(O[C@H]3C
    2)S)O[C@H]4n5cnc6c5N=C(NC6=O)N)O)S; NC1=
    Nc2n(cnc2C(=O)N1)[C@@H]3O[C@@H]4CO[P@](S
    )(=O)O[C@H]5C[C@@H](C[C@@H]5CO[P@](S)(=O
    )O[C@@H]3[C@@H]4O)Nc6ccncn6    		 (2R,5R,7R,8R,10R,12aR,14R,15aS,16R)-7-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-16-hydroxy-14-[(pyrimidin-4-yl)amino]-2,10-disulfanyldecahydro-2H,10H-5,8-methano-2lambda~5~,10lambda~5~-cyclopenta[l][1,3,6,9,11,2,10]pentaoxadiphosphacyclotetradecine-2,10-dione
    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).

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