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 ";".

    • << < 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 > >>
    Go to page
    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    8001
    6IK    		 1 C34 H42 N6 O2 InChI=1S/C34H42N6O2/c41-3
    2(28-10-8-26(9-11-28)20-4
    0-22-33(14-4-15-33)31(40)
    27-12-13-27)36-21-34(42)1
    6-5-17-39(23-34)30-18-29(
    37-24-38-30)35-19-25-6-2-
    1-3-7-25/h1-3,6-11,18,24,
    27,31,42H,4-5,12-17,19-23
    H2,(H,36,41)(H,35,37,38)/
    t31-,34-/m0/s1;
    OWDBESCKAVDZRB-VBTAUBHQSA-N    		 c1ccc(cc1)CNc2cc(ncn2)N3CCC[C@@](C3)(CNC
    (=O)c4ccc(cc4)CN5CC6([C@@H]5C7CC7)CCC6)O
    ; O[C@@]1(CCCN(C1)c2cc(NCc3ccccc3)ncn2)C
    NC(=O)c4ccc(CN5CC6(CCC6)[C@@H]5C7CC7)cc4
    ; c1ccc(cc1)CNc2cc(ncn2)N3CCCC(C3)(CNC(=
    O)c4ccc(cc4)CN5CC6(C5C7CC7)CCC6)O; O[C]1
    (CCCN(C1)c2cc(NCc3ccccc3)ncn2)CNC(=O)c4c
    cc(CN5CC6(CCC6)[CH]5C7CC7)cc4    		 4-[[(3S)-3-cyclopropyl-2-azaspiro[3.3]heptan-2-yl]methyl]-N-[[(3S)-3-oxidanyl-1-[6-[(phenylmethyl)amino]pyrimidin-4-yl]piperidin-3-yl]methyl]benzamide
    8002
    6IN
    CHEMBL356752
    DB02936
    ZINC000002046971    		 1 C22 H24 N2 O4 InChI=1S/C22H24N2O4/c1-15
    -18(13-21(23)25)19-12-17(
    28-11-5-8-22(26)27)9-10-2
    0(19)24(15)14-16-6-3-2-4-
    7-16/h2-4,6-7,9-10,12H,5,
    8,11,13-14H2,1H3,(H2,23,2
    5)(H,26,27);
    STENXUCYNKOBHJ-UHFFFAOYSA-N    		 Cc1n(Cc2ccccc2)c3ccc(OCCCC(O)=O)cc3c1CC(
    N)=O; O=C(O)CCCOc1cc2c(cc1)n(c(c2CC(=O)N
    )C)Cc3ccccc3; Cc1c(c2cc(ccc2n1Cc3ccccc3)
    OCCCC(=O)O)CC(=O)N    		 4-(1-BENZYL-3-CARBAMOYLMETHYL-2-METHYL-1H-INDOL-5-YLOXY)-BUTYRIC ACID
    8003
    6IO
    CHEMBL5191484    		 1 C16 H16 F6 N6 InChI=1S/C16H16F6N6/c17-1
    5(18,19)13-23-7-5-11(27-1
    3)25-9-1-2-10(4-3-9)26-12
    -6-8-24-14(28-12)16(20,21
    )22/h5-10H,1-4H2,(H,23,25
    ,27)(H,24,26,28)/t9-,10+;
    AWHJAHLJFNFTGF-AOOOYVTPSA-N    		 c1cnc(nc1NC2CCC(CC2)Nc3ccnc(n3)C(F)(F)F)
    C(F)(F)F; FC(F)(F)c1nccc(N[C@@H]2CC[C@@H
    ](CC2)Nc3ccnc(n3)C(F)(F)F)n1; FC(F)(F)c1
    nccc(N[CH]2CC[CH](CC2)Nc3ccnc(n3)C(F)(F)
    F)n1    		 ~{N}1,~{N}4-bis[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
    8004
    6IP
    CHEMBL221118
    DB07206
    ZINC000011525586    		 1 C15 H15 N3 InChI=1S/C15H15N3/c16-15-
    3-1-2-13(18-15)7-5-11-4-6
    -12-8-9-17-14(12)10-11/h1
    -4,6,8-10,17H,5,7H2,(H2,1
    6,18);
    OSHSZKRWKLQZBV-UHFFFAOYSA-N    		 c1cc(nc(c1)N)CCc2ccc3cc[nH]c3c2; Nc1cccc
    (CCc2ccc3cc[nH]c3c2)n1; n1c(N)cccc1CCc2c
    cc3c(c2)ncc3    		 6-[2-(1H-INDOL-6-YL)ETHYL]PYRIDIN-2-AMINE
    8005
    6IQ
    ZINC000000051410    		 1 C13 H8 Cl2 N2 O2 S InChI=1S/C13H8Cl2N2O2S/c1
    4-9-5-6-10(15)13(7-9)20(1
    8,19)17-8-16-11-3-1-2-4-1
    2(11)17/h1-8H;
    PXUHMEZESKEPKJ-UHFFFAOYSA-N    		 Clc1ccc(Cl)c(c1)[S](=O)(=O)n2cnc3ccccc23
    ; c1ccc2c(c1)ncn2S(=O)(=O)c3cc(ccc3Cl)Cl    		 1-[2,5-bis(chloranyl)phenyl]sulfonylbenzimidazole
    8006
    6IR    		 1 C18 H27 N5 O4 S2 InChI=1S/C18H27N5O4S2/c19
    -9-10-20-29(26,27)13-7-5-
    12(6-8-13)21-16(24)4-2-1-
    3-15-17-14(11-28-15)22-18
    (25)23-17/h5-8,14-15,17,2
    0H,1-4,9-11,19H2,(H,21,24
    )(H2,22,23,25)/t14-,15-,1
    7-/m0/s1;
    ZDLCBMIPYXADBN-ZOBUZTSGSA-N    		 c1cc(ccc1NC(=O)CCCC[C@H]2[C@@H]3[C@H](CS
    2)NC(=O)N3)S(=O)(=O)NCCN; c1cc(ccc1NC(=O
    )CCCCC2C3C(CS2)NC(=O)N3)S(=O)(=O)NCCN; N
    CCN[S](=O)(=O)c1ccc(NC(=O)CCCC[CH]2SC[CH
    ]3NC(=O)N[CH]23)cc1; NCCN[S](=O)(=O)c1cc
    c(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]
    23)cc1    		 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}-[4-(2-azanylethylsulfamoyl)phenyl]pentanamide
    8007
    6IT
    CHEMBL5184753    		 1 C16 H16 Cl F3 N8 InChI=1S/C16H16ClF3N8/c17
    -15-26-25-13-6-5-12(27-28
    (13)15)23-10-3-1-9(2-4-10
    )22-11-7-8-21-14(24-11)16
    (18,19)20/h5-10H,1-4H2,(H
    ,23,27)(H,21,22,24)/t9-,1
    0+;
    ONWCUJRODWUZTD-AOOOYVTPSA-N    		 c1cc2nnc(n2nc1NC3CCC(CC3)Nc4ccnc(n4)C(F)
    (F)F)Cl; FC(F)(F)c1nccc(N[CH]2CC[CH](CC2
    )Nc3ccc4nnc(Cl)n4n3)n1; FC(F)(F)c1nccc(N
    [C@@H]2CC[C@@H](CC2)Nc3ccc4nnc(Cl)n4n3)n
    1    		 ~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine
    8008
    6IU    		 1 C6 H11 N3 O4 InChI=1S/C6H11N3O4/c1-5(1
    0)7-2-3-8-6(11)4-9(12)13/
    h2-4H2,1H3,(H,7,10)(H,8,1
    1);
    XUBGUOZSRHKRMS-UHFFFAOYSA-N    		 CC(=O)NCCNC(=O)C[N+](=O)[O-]; CC(=O)NCCN
    C(=O)C[N+]([O-])=O    		 N-(2-acetamidoethyl)-2-nitro-ethanamide
    8009
    6IV    		 3 C17 H20 N4 O9 S InChI=1S/C17H20N4O9S/c22-
    7-11-13(23)14(24)15(25)17
    (30-11)29-4-3-8-6-21(20-1
    8-8)9-1-2-10-12(5-9)31(27
    ,28)19-16(10)26/h1-2,5-6,
    11,13-15,17,22-25H,3-4,7H
    2,(H,19,26)/t11-,13+,14-,
    15-,17-/m0/s1;
    XACYLYKJMUQKEJ-JJPKOIDZSA-N    		 OC1C(O)C(O)C(CO)OC1OCCc1cn(nn1)c1ccc2c(c
    1)S(=O)(=O)NC2=O; OC[CH]1O[CH](OCCc2cn(n
    n2)c3ccc4C(=O)N[S](=O)(=O)c4c3)[CH](O)[C
    H](O)[CH]1O; OC[C@@H]1O[C@H](OCCc2cn(nn2
    )c3ccc4C(=O)N[S](=O)(=O)c4c3)[C@@H](O)[C
    @@H](O)[C@@H]1O; c1cc2c(cc1n3cc(nn3)CCO[
    C@@H]4[C@H]([C@H]([C@@H]([C@@H](O4)CO)O)
    O)O)S(=O)(=O)NC2=O; c1cc2c(cc1n3cc(nn3)C
    COC4C(C(C(C(O4)CO)O)O)O)S(=O)(=O)NC2=O    		 2-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyranoside
    8010
    6IW    		 1 C6 H11 N O3 InChI=1S/C6H11NO3/c1-7-3-
    4(8)2-5(7)6(9)10/h4-5,8H,
    2-3H2,1H3,(H,9,10)/t4-,5-
    /m0/s1;
    FMIPNAUMSPFTHK-WHFBIAKZSA-N    		 CN1CC(CC1C(=O)O)O; CN1C[CH](O)C[CH]1C(O)
    =O; CN1C[C@@H](O)C[C@H]1C(O)=O; CN1C[C@H
    ](C[C@H]1C(=O)O)O    		 (2S,4S)-1-methyl-4-oxidanyl-pyrrolidine-2-carboxylic acid
    8011
    6IX
    CHEMBL299749
    ZINC000003941150    		 1 C38 H53 N3 O3 InChI=1S/C38H53N3O3/c1-27
    (2)23-34(41(9)25-29-15-19
    -31(20-16-29)37(3,4)5)36(
    43)39-33(35(42)40-38(6,7)
    8)24-28-17-21-32(22-18-28
    )44-26-30-13-11-10-12-14-
    30/h10-22,27,33-34H,23-26
    H2,1-9H3,(H,39,43)(H,40,4
    2)/t33-,34-/m0/s1;
    GCDHMGROXQUFNR-HEVIKAOCSA-N    		 CC(C)C[CH](N(C)Cc1ccc(cc1)C(C)(C)C)C(=O)
    N[CH](Cc2ccc(OCc3ccccc3)cc2)C(=O)NC(C)(C
    )C; CC(C)CC(C(=O)NC(Cc1ccc(cc1)OCc2ccccc
    2)C(=O)NC(C)(C)C)N(C)Cc3ccc(cc3)C(C)(C)C
    ; CC(C)C[C@H](N(C)Cc1ccc(cc1)C(C)(C)C)C(
    =O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)NC
    (C)(C)C; CC(C)C[C@@H](C(=O)N[C@@H](Cc1cc
    c(cc1)OCc2ccccc2)C(=O)NC(C)(C)C)N(C)Cc3c
    cc(cc3)C(C)(C)C    		 (2~{S})-~{N}-[(2~{S})-1-(~{tert}-butylamino)-1-oxidanylidene-3-(4-phenylmethoxyphenyl)propan-2-yl]-2-[(4-~{tert}-butylphenyl)methyl-methyl-amino]-4-methyl-pentanamide
    8012
    6IY    		 12 C28 H56 N O8 P InChI=1S/C28H56NO8P/c1-3-
    5-7-9-10-11-12-13-14-15-1
    6-17-19-21-28(31)37-26(25
    -36-38(32,33)35-23-22-29)
    24-34-27(30)20-18-8-6-4-2
    /h26H,3-25,29H2,1-2H3,(H,
    32,33)/t26-/m1/s1;
    AALSRRWRFFTHRD-AREMUKBSSA-N    		 CCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCC)COP
    (=O)(O)OCCN; CCCCCCCCCCCCCCCC(=O)O[CH](C
    OC(=O)CCCCCC)CO[P](O)(=O)OCCN; NCCOP(OCC
    (COC(=O)CCCCCC)OC(CCCCCCCCCCCCCCC)=O)(=O
    )O; CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CC
    CCCC)CO[P](O)(=O)OCCN; CCCCCCCCCCCCCCCC(
    =O)O[C@H](COC(=O)CCCCCC)COP(=O)(O)OCCN    		 (10R,13S)-16-amino-13-hydroxy-7,13-dioxo-8,12,14-trioxa-13lambda~5~-phosphahexadecan-10-yl hexadecanoate
    8013
    6IZ    		 2 C23 H18 F N3 O2 InChI=1S/C23H18FN3O2/c24-
    17-9-11-18(12-10-17)25-22
    (28)23(13-29-14-23)16-7-5
    -15(6-8-16)21-26-19-3-1-2
    -4-20(19)27-21/h1-12H,13-
    14H2,(H,25,28)(H,26,27);
    OLDGOAIEJVEZFL-UHFFFAOYSA-N    		 O=C(Nc1ccc(F)cc1)C1(COC1)c1ccc(cc1)c1nc2
    ccccc2[NH]1; c1ccc2c(c1)[nH]c(n2)c3ccc(c
    c3)C4(COC4)C(=O)Nc5ccc(cc5)F; Fc1ccc(NC(
    =O)C2(COC2)c3ccc(cc3)c4[nH]c5ccccc5n4)cc
    1    		 3-[4-(1H-benzimidazol-2-yl)phenyl]-N-(4-fluorophenyl)oxetane-3-carboxamide
    8014
    6J0
    CHEMBL3547141
    ZINC000263621255    		 4 C17 H19 F N6 InChI=1S/C17H19FN6/c18-15
    -3-1-2-14(12-15)4-6-19-8-
    9-21-16-5-7-22-17(23-16)2
    4-11-10-20-13-24/h1-3,5,7
    ,10-13,19H,4,6,8-9H2,(H,2
    1,22,23);
    YCRYBRYYCUMKOD-UHFFFAOYSA-N    		 Fc1cccc(CCNCCNc2ccnc(n2)n3ccnc3)c1; Fc1c
    ccc(c1)CCNCCNc2nc(ncc2)n3ccnc3; c1cc(cc(
    c1)F)CCNCCNc2ccnc(n2)n3ccnc3    		 N-[2-(3-fluorophenyl)ethyl]-N'-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]ethane-1,2-diamine;
    (N1-(2-(1H-imidazol-1-yl)pyrimidin-4-yl)-N2-(3-fluorophenethyl)ethane-1,2-diamine
    8015
    6J1
    CHEMBL3183545
    ZINC000001665962    		 1 C7 H6 N2 O5 InChI=1S/C7H6N2O5/c1-4-2-
    5(8(11)12)7(10)6(3-4)9(13
    )14/h2-3,10H,1H3;
    HOYRZHJJAHRMLL-UHFFFAOYSA-N    		 Cc1cc(c(c(c1)[N+](=O)[O-])O)[N+](=O)[O-]
    ; Cc1cc(c(O)c(c1)[N+]([O-])=O)[N+]([O-])
    =O    		 2,6-Dinitro-p-cresol
    8016
    6J2
    ZINC000100083803    		 0 C19 H22 N3 O12 P InChI=1S/C19H22N3O12P/c1-
    8(18(28)29)34-35(31,32)33
    -7-14(25)15(26)13(24)6-22
    -12-5-10(23)3-2-9(12)4-11
    -16(22)20-19(30)21-17(11)
    27/h2-5,8,13-15,23-26H,6-
    7H2,1H3,(H,28,29)(H,31,32
    )(H,21,27,30)/t8-,13-,14+
    ,15-/m0/s1;
    QNHKLTYSDLGJSR-GQPBWUKJSA-N    		 C[C@@H](C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C
    @H](CN1c2cc(ccc2C=C3C1=NC(=O)NC3=O)O)O)O
    )O; C[CH](O[P](O)(=O)OC[CH](O)[CH](O)[CH
    ](O)CN1c2cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C
    (O)=O; C(=O)(O)C(C)OP(O)(=O)OCC(C(C(O)CN
    2c1cc(O)ccc1C=C3C2=NC(NC3=O)=O)O)O; CC(C
    (=O)O)OP(=O)(O)OCC(C(C(CN1c2cc(ccc2C=C3C
    1=NC(=O)NC3=O)O)O)O)O; C[C@H](O[P](O)(=O
    )OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2cc(O)
    ccc2C=C3C(=O)NC(=O)N=C13)C(O)=O    		 COENZYME F420-0
    8017
    6J3
    CHEMBL1332971
    DB09218
    ZINC000000001195    		 4 C13 H11 Cl N2 O2 InChI=1S/C13H11ClN2O2/c1-
    8-10(14)5-2-6-11(8)16-12-
    9(13(17)18)4-3-7-15-12/h2
    -7H,1H3,(H,15,16)(H,17,18
    );
    CLOMYZFHNHFSIQ-UHFFFAOYSA-N    		 Cc1c(cccc1Cl)Nc2c(cccn2)C(=O)O; Cc1c(Cl)
    cccc1Nc2ncccc2C(O)=O    		 2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
    8018
    6J4
    ZINC000096077718    		 9 C34 H43 N6 O21 P InChI=1S/C34H43N6O21P/c1-
    14(29(49)37-20(33(55)56)5
    -8-25(45)35-18(31(51)52)4
    -7-24(44)36-19(32(53)54)6
    -9-26(46)47)61-62(58,59)6
    0-13-23(43)27(48)22(42)12
    -40-21-11-16(41)3-2-15(21
    )10-17-28(40)38-34(57)39-
    30(17)50/h2-3,10-11,14,18
    -20,22-23,27,41-43,48H,4-
    9,12-13H2,1H3,(H,35,45)(H
    ,36,44)(H,37,49)(H,46,47)
    (H,51,52)(H,53,54)(H,55,5
    6)(H,58,59)(H,39,50,57)/t
    14-,18-,19-,20-,22-,23+,2
    7-/m0/s1;
    YHDAXCLOUDHUAA-LROHGRLLSA-N    		 C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(
    =O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)C(=O)O
    )OP(=O)(O)OC[C@H]([C@H]([C@H](CN1c2cc(cc
    c2C=C3C1=NC(=O)NC3=O)O)O)O)O; CC(C(=O)NC
    (CCC(=O)NC(CCC(=O)NC(CCC(=O)O)C(=O)O)C(=
    O)O)C(=O)O)OP(=O)(O)OCC(C(C(CN1c2cc(ccc2
    C=C3C1=NC(=O)NC3=O)O)O)O)O; C[C@H](O[P](
    O)(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)CN1c2
    cc(O)ccc2C=C3C(=O)NC(=O)N=C13)C(=O)N[C@@
    H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(O)=
    O)C(O)=O)C(O)=O)C(O)=O; C(=O)(C(C)OP(O)(
    =O)OCC(C(C(O)CN2c1cc(O)ccc1C=C3C2=NC(NC3
    =O)=O)O)O)NC(C(O)=O)CCC(=O)NC(C(=O)O)CCC
    (NC(CCC(=O)O)C(=O)O)=O; C[CH](O[P](O)(=O
    )OC[CH](O)[CH](O)[CH](O)CN1c2cc(O)ccc2C=
    C3C(=O)NC(=O)N=C13)C(=O)N[CH](CCC(=O)N[C
    H](CCC(=O)N[CH](CCC(O)=O)C(O)=O)C(O)=O)C
    (O)=O    		 COENZYME F420-3
    8019
    6J5
    CHEMBL1878328
    ZINC000004728181    		 2 C8 H7 Cl N4 O InChI=1S/C8H7ClN4O/c9-6-3
    -1-2-4-7(6)14-5-8-10-12-1
    3-11-8/h1-4H,5H2,(H,10,11
    ,12,13);
    QXXWYYZZLHSBJK-UHFFFAOYSA-N    		 c1ccc(c(c1)OCc2[nH]nnn2)Cl; Clc1ccccc1OC
    c2[nH]nnn2    		 5-[(2-chloranylphenoxy)methyl]-1H-1,2,3,4-tetrazole
    8020
    6J6    		 4 C15 H12 O5 InChI=1S/C15H12O5/c16-9-2
    -4-14-10(6-9)12(18)7-15(2
    0-14)8-1-3-11(17)13(19)5-
    8/h1-6,15-17,19H,7H2/t15-
    /m1/s1;
    SHYJMIHVPPCBNP-OAHLLOKOSA-N    		 c1cc(c(cc1C2CC(=O)c3cc(ccc3O2)O)O)O; Oc1
    ccc2O[CH](CC(=O)c2c1)c3ccc(O)c(O)c3; c1c
    c(c(cc1[C@H]2CC(=O)c3cc(ccc3O2)O)O)O; Oc
    1ccc2O[C@H](CC(=O)c2c1)c3ccc(O)c(O)c3    		 (2~{R})-2-[3,4-bis(oxidanyl)phenyl]-6-oxidanyl-2,3-dihydrochromen-4-one
    8021
    6J7
    CHEMBL1741141
    ZINC000004654944    		 2 C10 H11 Br N5 O7 P InChI=1S/C10H11BrN5O7P/c1
    1-9-13-3-6(14-10(12)15-7(
    3)18)16(9)8-4(17)5-2(22-8
    )1-21-24(19,20)23-5/h2,4-
    5,8,17H,1H2,(H,19,20)(H3,
    12,14,15,18)/t2-,4-,5-,8-
    /m1/s1;
    YUFCOOWNNHGGOD-UMMCILCDSA-N    		 C1[C@@H]2[C@H]([C@H]([C@@H](O2)n3c4c(nc3
    Br)C(=O)NC(=N4)N)O)OP(=O)(O1)O; NC1=Nc2n
    ([C@@H]3O[C@@H]4CO[P](O)(=O)O[C@H]4[C@H]
    3O)c(Br)nc2C(=O)N1; Brc2nc1C(=O)NC(=Nc1n
    2C3C(O)C4C(O3)COP(O4)(=O)O)N; C1C2C(C(C(
    O2)n3c4c(nc3Br)C(=O)NC(=N4)N)O)OP(=O)(O1
    )O; NC1=Nc2n([CH]3O[CH]4CO[P](O)(=O)O[CH
    ]4[CH]3O)c(Br)nc2C(=O)N1    		 2-amino-8-bromo-9-[(2R,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1,9-dihydro-6H-purin-6-one
    8022
    6J8
    ZINC000584904818    		 2 C15 H24 N O6 P InChI=1S/C15H24NO6P/c1-16
    (18)15(17)10-13(11-23(19,
    20)21)5-3-4-12-6-8-14(22-
    2)9-7-12/h6-9,13,18H,3-5,
    10-11H2,1-2H3,(H2,19,20,2
    1)/t13-/m1/s1;
    QEUMCKOMQCGMBO-CYBMUJFWSA-N    		 CN(C(=O)CC(CCCc1ccc(cc1)OC)CP(=O)(O)O)O;
    CN(C(=O)C[C@@H](CCCc1ccc(cc1)OC)CP(=O)(
    O)O)O; COc1ccc(CCC[CH](CC(=O)N(C)O)C[P](
    O)(O)=O)cc1; C(C(CC(=O)N(C)O)CCCc1ccc(OC
    )cc1)P(O)(O)=O; COc1ccc(CCC[C@H](CC(=O)N
    (C)O)C[P](O)(O)=O)cc1    		 [(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(4-methoxyphenyl)pentyl]phosphonic acid
    8023
    6J9
    CHEMBL595554
    ZINC000040448778    		 3 C10 H13 N5 InChI=1S/C10H13N5/c1-2-12
    -9-8(1)10(14-7-13-9)15-5-
    3-11-4-6-15/h1-2,7,11H,3-
    6H2,(H,12,13,14);
    LZSXQBNNRGZPES-UHFFFAOYSA-N    		 C1CN(CCN1)c2ncnc3[nH]ccc23; c1c[nH]c2c1c
    (ncn2)N3CCNCC3; c2(c1c(ncc1)ncn2)N3CCNCC
    3    		 4-(piperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
    8024
    6JA    		 1 C9 H11 N3 O3 Se InChI=1S/C9H11N3O3Se/c1-2
    -9(3-4-16-5-10)6(13)11-8(
    15)12-7(9)14/h2-4H2,1H3,(
    H2,11,12,13,14,15);
    LFTCFIKEJOPJTJ-UHFFFAOYSA-N    		 CCC1(C(=O)NC(=O)NC1=O)CC[Se]C#N; CCC1(CC
    [Se]C#N)C(=O)NC(=O)NC1=O    		 2-[5-ethyl-2,4,6-tris(oxidanylidene)-1,3-diazinan-5-yl]ethyl selenocyanate
    8025
    6JB
    ZINC000584904754    		 2 C15 H24 N O6 P InChI=1S/C15H24NO6P/c1-16
    (18)15(17)10-13(11-23(19,
    20)21)7-3-5-12-6-4-8-14(9
    -12)22-2/h4,6,8-9,13,18H,
    3,5,7,10-11H2,1-2H3,(H2,1
    9,20,21)/t13-/m1/s1;
    OCDQDBAFBVPPGL-CYBMUJFWSA-N    		 COc1cccc(CCC[C@H](CC(=O)N(C)O)C[P](O)(O)
    =O)c1; COc1cccc(CCC[CH](CC(=O)N(C)O)C[P]
    (O)(O)=O)c1; CN(C(=O)CC(CCCc1cccc(c1)OC)
    CP(=O)(O)O)O; CN(C(=O)C[C@@H](CCCc1cccc(
    c1)OC)CP(=O)(O)O)O; C(P(O)(=O)O)C(CC(=O)
    N(C)O)CCCc1cc(OC)ccc1    		 [(2R)-2-{2-[hydroxy(methyl)amino]-2-oxoethyl}-5-(3-methoxyphenyl)pentyl]phosphonic acid
    8026
    6JC    		 1 C12 H11 N3 O InChI=1S/C12H11N3O/c1-7-1
    1(8(2)16-15-7)10-5-9-3-4-
    13-12(9)14-6-10/h3-6H,1-2
    H3,(H,13,14);
    UKELRNSNPZHDOM-UHFFFAOYSA-N    		 Cc1onc(C)c1c2cnc3[nH]ccc3c2; Cc1c(c(on1)
    C)c2cc3cc[nH]c3nc2; c1(cc2ccnc2nc1)c3c(n
    oc3C)C    		 5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
    8027
    6JD
    CHEMBL384441
    ZINC000000056964    		 1 C12 H10 O4 S InChI=1S/C12H10O4S/c13-9-
    1-5-11(6-2-9)17(15,16)12-
    7-3-10(14)4-8-12/h1-8,13-
    14H;
    VPWNQTHUCYMVMZ-UHFFFAOYSA-N    		 Oc1ccc(cc1)[S](=O)(=O)c2ccc(O)cc2; c1cc(
    ccc1O)S(=O)(=O)c2ccc(cc2)O    		 4-(4-hydroxyphenyl)sulfonylphenol
    8028
    6JE
    CHEMBL3581647
    DB15189
    ZINC000003960759    		 1 C25 H22 Cl N5 O2 S InChI=1S/C25H22ClN5O2S/c1
    -13-14(2)34-25-22(13)23(1
    6-4-6-17(26)7-5-16)28-20(
    24-30-29-15(3)31(24)25)12
    -21(33)27-18-8-10-19(32)1
    1-9-18/h4-11,20,32H,12H2,
    1-3H3,(H,27,33)/t20-/m0/s
    1;
    GNMUEVRJHCWKTO-FQEVSTJZSA-N    		 Cc1c(sc-2c1C(=NC(c3n2c(nn3)C)CC(=O)Nc4cc
    c(cc4)O)c5ccc(cc5)Cl)C; Cc1c(sc-2c1C(=N[
    C@H](c3n2c(nn3)C)CC(=O)Nc4ccc(cc4)O)c5cc
    c(cc5)Cl)C; Cc1sc2n3c(C)nnc3[C@H](CC(=O)
    Nc4ccc(O)cc4)N=C(c5ccc(Cl)cc5)c2c1C; Cc1
    sc2n3c(C)nnc3[CH](CC(=O)Nc4ccc(O)cc4)N=C
    (c5ccc(Cl)cc5)c2c1C; Cc4nnc5C(CC(=O)Nc1c
    cc(O)cc1)N=C(c2ccc(Cl)cc2)c3c(C)c(C)sc3n
    45    		 2-[(6S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl]-N-(4-hydroxyphenyl)acetamide
    8029
    6JF
    CHEMBL4521078    		 1 C26 H22 N4 O3 InChI=1S/C26H22N4O3/c1-15
    -24(17(3)33-29-15)20-12-2
    3-25(28-13-20)21(18-7-9-1
    9(10-8-18)26(31)32)14-30(
    23)16(2)22-6-4-5-11-27-22
    /h4-14,16H,1-3H3,(H,31,32
    )/t16-/m0/s1;
    AMSUHYUVOVCWTP-INIZCTEOSA-N    		 C[C@H](n1cc(c2ccc(cc2)C(O)=O)c3ncc(cc13)
    c4c(C)onc4C)c5ccccn5; C[CH](n1cc(c2ccc(c
    c2)C(O)=O)c3ncc(cc13)c4c(C)onc4C)c5ccccn
    5; Cc1c(c(on1)C)c2cc3c(c(cn3[C@@H](C)c4c
    cccn4)c5ccc(cc5)C(=O)O)nc2; c1(C)onc(C)c
    1c5cnc3c(n(C(c2ccccn2)C)cc3c4ccc(cc4)C(O
    )=O)c5; Cc1c(c(on1)C)c2cc3c(c(cn3C(C)c4c
    cccn4)c5ccc(cc5)C(=O)O)nc2    		 4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-(pyridin-2-yl)ethyl]-1H-pyrrolo[3,2-b]pyridin-3-yl}benzoic acid
    8030
    6JG
    CHEMBL4531456
    ZINC000584904762    		 1 C20 H15 N3 O2 S InChI=1S/C20H15N3O2S/c1-1
    3(24)22-14-6-8-15(9-7-14)
    25-18-5-3-2-4-16(18)20-23
    -17-10-11-21-12-19(17)26-
    20/h2-12H,1H3,(H,22,24);
    OPOGWEXFOKBMCJ-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(Oc2ccccc2c3sc4cnccc4n3)cc1;
    c1cc(ccc1Oc2ccccc2c4nc3ccncc3s4)NC(=O)C
    ; CC(=O)Nc1ccc(cc1)Oc2ccccc2c3nc4ccncc4s
    3    		 N-{4-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenoxy]phenyl}acetamide
    8031
    6JH
    CHEMBL4519588
    ZINC000584904671    		 1 C17 H11 N3 O S InChI=1S/C17H11N3OS/c1-2-
    5-12(6-3-1)21-16-13(7-4-9
    -19-16)17-20-14-8-10-18-1
    1-15(14)22-17/h1-11H;
    BEFVRNYCLDLVCZ-UHFFFAOYSA-N    		 c1ccc(cc1)Oc2c(cccn2)c3nc4ccncc4s3; O(c1
    ccccc1)c2ncccc2c3sc4cnccc4n3; c1ccccc1Oc
    4c(c3nc2ccncc2s3)cccn4    		 2-(2-phenoxypyridin-3-yl)[1,3]thiazolo[5,4-c]pyridine
    8032
    6JI
    CHEMBL250172
    ZINC000004212221    		 3 C24 H32 O4 InChI=1S/C24H32O4/c1-22-9
    -7-16(25)11-15(22)4-5-18-
    17(22)8-10-23(2)19(12-20-
    24(18,23)28-20)14-3-6-21(
    26)27-13-14/h3,6,13,15-20
    ,25H,4-5,7-12H2,1-2H3/t15
    -,16+,17+,18-,19-,20-,22+
    ,23-,24-/m1/s1;
    ATLJNLYIJOCWJE-CWMZOUAVSA-N    		 C[C]12CC[CH](O)C[CH]1CC[CH]3[CH]2CC[C]4(
    C)[CH](C[CH]5O[C]345)C6=COC(=O)C=C6; C[C
    @]12CC[C@H](O)C[C@H]1CC[C@@H]3[C@@H]2CC[
    C@]4(C)[C@H](C[C@H]5O[C@@]345)C6=COC(=O)
    C=C6; CC12CCC(CC1CCC3C2CCC4(C35C(O5)CC4C
    6=COC(=O)C=C6)C)O; C[C@]12CC[C@@H](C[C@H
    ]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5
    )C[C@@H]4C6=COC(=O)C=C6)C)O    		 5-[(1R,2S,4R,6R,7R,10S,11S,14S,16R)-14-hydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl]pyran-2-one;
    Resibufogenin
    8033
    6JJ
    CHEMBL4517025
    ZINC000584904733    		 1 C15 H10 N4 O S InChI=1S/C15H10N4OS/c1-2-
    6-11(7-3-1)20-13-9-5-4-8-
    12(13)14-18-19-10-16-17-1
    5(19)21-14/h1-10H;
    KCOSAQLZHSXLNP-UHFFFAOYSA-N    		 c1ccccc1Oc2ccccc2c4sc3n(cnn3)n4; c1ccc(c
    c1)Oc2ccccc2c3nn4cnnc4s3; O(c1ccccc1)c2c
    cccc2c3sc4nncn4n3    		 6-(2-phenoxyphenyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
    8034
    6JM
    CHEMBL1224325
    ZINC000000008662    		 3 C15 H10 O6 InChI=1S/C15H10O6/c16-8-2
    -4-12-9(6-8)13(19)14(20)1
    5(21-12)7-1-3-10(17)11(18
    )5-7/h1-6,16-18,20H;
    BXPBSBBFPNTFFT-UHFFFAOYSA-N    		 Oc1ccc2OC(=C(O)C(=O)c2c1)c3ccc(O)c(O)c3;
    c1cc(c(cc1C2=C(C(=O)c3cc(ccc3O2)O)O)O)O
    ; c1c(O)c(O)ccc1C=3Oc2ccc(O)cc2C(C=3O)=O    		 2-(3,4-dihydroxyphenyl)-3,6-dihydroxy-4H-1-benzopyran-4-one
    8035
    6JN
    ZINC000000388410    		 8 C5 H6 O5 InChI=1S/C5H6O5/c6-3(1-4(
    7)8)2-5(9)10/h1-2H2,(H,7,
    8)(H,9,10);
    OXTNCQMOKLOUAM-UHFFFAOYSA-N    		 C(C(=O)O)C(CC(O)=O)=O; OC(=O)CC(=O)CC(O)
    =O; C(C(=O)CC(=O)O)C(=O)O    		 3-oxopentanedioic acid
    8036
    6JO
    CHEMBL4464764
    ZINC000000057849    		 3 C15 H10 O5 InChI=1S/C15H10O5/c16-9-3
    -1-2-8(6-9)15-14(19)13(18
    )11-7-10(17)4-5-12(11)20-
    15/h1-7,16-17,19H;
    LRMWPUURCIXKOC-UHFFFAOYSA-N    		 Oc1cccc(c1)C2=C(O)C(=O)c3cc(O)ccc3O2; c1
    cc(cc(c1)O)C2=C(C(=O)c3cc(ccc3O2)O)O; c1
    c(cccc1C=3Oc2ccc(O)cc2C(C=3O)=O)O    		 3,6-dihydroxy-2-(3-hydroxyphenyl)-4H-1-benzopyran-4-one
    8037
    6JP
    CHEMBL399121
    DB01094
    ZINC000000039092    		 6 C16 H14 O6 InChI=1S/C16H14O6/c1-21-1
    3-3-2-8(4-10(13)18)14-7-1
    2(20)16-11(19)5-9(17)6-15
    (16)22-14/h2-6,14,17-19H,
    7H2,1H3/t14-/m0/s1;
    AIONOLUJZLIMTK-AWEZNQCLSA-N    		 COc1ccc(cc1O)C2CC(=O)c3c(cc(cc3O2)O)O; C
    1C(Oc2c(C1=O)c(cc(O)c2)O)c3ccc(c(c3)O)OC
    ; COc1ccc(cc1O)[C@@H]2CC(=O)c3c(cc(cc3O2
    )O)O; COc1ccc(cc1O)[CH]2CC(=O)c3c(O)cc(O
    )cc3O2; COc1ccc(cc1O)[C@@H]2CC(=O)c3c(O)
    cc(O)cc3O2    		 (2S)-5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydro-4H-1-benzopyran-4-one
    8038
    6JQ
    ZINC000584904879    		 1 C33 H34 N4 O4 InChI=1S/C33H34N4O4/c1-22
    -6-10-27(35-32(38)25-9-13
    -30-31(20-25)41-18-17-40-
    30)21-29(22)36-33(39)24-8
    -12-28-23(19-24)7-11-26(3
    4-28)5-4-16-37-14-2-3-15-
    37/h6-13,19-21H,2-5,14-18
    H2,1H3,(H,35,38)(H,36,39);
    VJPIHBNUZAVUAJ-UHFFFAOYSA-N    		 Cc1ccc(cc1NC(=O)c2ccc3c(c2)ccc(n3)CCCN4C
    CCC4)NC(=O)c5ccc6c(c5)OCCO6; c3(c(cc(NC(
    c2cc1c(OCCO1)cc2)=O)cc3)NC(=O)c6ccc4c(cc
    c(n4)CCCN5CCCC5)c6)C; Cc1ccc(NC(=O)c2ccc
    3OCCOc3c2)cc1NC(=O)c4ccc5nc(CCCN6CCCC6)c
    cc5c4    		 N-{5-[(2,3-dihydro-1,4-benzodioxine-6-carbonyl)amino]-2-methylphenyl}-2-[3-(pyrrolidin-1-yl)propyl]quinoline-6-carboxamide
    8039
    6JR
    ZINC000101148330    		 1 C18 H16 N5 O7 P InChI=1S/C18H16N5O7P/c24-
    13-14-11(7-28-31(26,27)30
    -14)29-17(13)23-8-19-12-1
    5(23)21-18-20-10(6-22(18)
    16(12)25)9-4-2-1-3-5-9/h1
    -6,8,11,13-14,17,24H,7H2,
    (H,20,21)(H,26,27)/t11-,1
    3-,14-,17-/m1/s1;
    TVSIKYJKUPRIDV-LSCFUAHRSA-N    		 O[C@@H]1[C@@H]2O[P](O)(=O)OC[C@H]2O[C@H]
    1n3cnc4C(=O)n5cc(nc5Nc34)c6ccccc6; O[CH]
    1[CH]2O[P](O)(=O)OC[CH]2O[CH]1n3cnc4C(=O
    )n5cc(nc5Nc34)c6ccccc6; c1ccc(cc1)c2cn3c
    (n2)Nc4c(ncn4C5C(C6C(O5)COP(=O)(O6)O)O)C
    3=O; c1ccc(cc1)c2cn3c(n2)Nc4c(ncn4[C@H]5
    [C@@H]([C@H]6[C@H](O5)COP(=O)(O6)O)O)C3=
    O; n54C(c3ncn(C2OC1COP(OC1C2O)(O)=O)c3Nc
    4nc(c5)c6ccccc6)=O    		 3-[(2S,4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxotetrahydro-2H,4H-2lambda~5~-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-phenyl-3,4-dihydro-9H-imidazo[1,2-a]purin-9-one;
    PET-cGMP
    8040
    6JS
    ZINC000584904996    		 1 C20 H15 N5 O3 InChI=1S/C20H15N5O3/c1-26
    -15-7-6-12(14-4-2-8-27-14
    )10-13(15)23-19-17-18(16-
    5-3-9-28-16)24-25-20(17)2
    2-11-21-19/h2-11H,1H3,(H2
    ,21,22,23,24,25);
    ZKGQOANFVSVQMS-UHFFFAOYSA-N    		 COc1ccc(cc1Nc2ncnc3[nH]nc(c4occc4)c23)c5
    occc5; COc1ccc(cc1Nc2c3c(n[nH]c3ncn2)c4c
    cco4)c5ccco5; c12nnc(c1c(ncn2)Nc3cc(ccc3
    OC)c4occc4)c5ccco5    		 3-(furan-2-yl)-N-[5-(furan-2-yl)-2-methoxyphenyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    8041
    6JT
    ZINC000584904682    		 1 C20 H23 N3 O4 InChI=1S/C20H23N3O4/c24-1
    9(22-25)11-14(9-13-5-1-2-
    6-13)20-21-18(23-27-20)10
    -15-12-26-17-8-4-3-7-16(1
    5)17/h3-4,7-8,12-14,25H,1
    -2,5-6,9-11H2,(H,22,24)/t
    14-/m1/s1;
    CCFPWVUEYLWVCR-CQSZACIVSA-N    		 N(C(CC(c1nc(no1)Cc2c3c(oc2)cccc3)CC4CCCC
    4)=O)O; c1ccc2c(c1)c(co2)Cc3nc(on3)C(CC4
    CCCC4)CC(=O)NO; ONC(=O)C[CH](CC1CCCC1)c2
    onc(Cc3coc4ccccc34)n2; c1ccc2c(c1)c(co2)
    Cc3nc(on3)[C@H](CC4CCCC4)CC(=O)NO; ONC(=
    O)C[C@@H](CC1CCCC1)c2onc(Cc3coc4ccccc34)
    n2    		 (3R)-3-{3-[(1-benzofuran-3-yl)methyl]-1,2,4-oxadiazol-5-yl}-4-cyclopentyl-N-hydroxybutanamide
    8042
    6JU
    ZINC000059149028    		 1 C17 H15 Br N2 O2 InChI=1S/C17H15BrN2O2/c18
    -14-6-7-16-15(9-14)13(8-1
    2-4-2-1-3-5-12)10-20(16)1
    1-17(21)19-22/h1-7,9-10,2
    2H,8,11H2,(H,19,21);
    UALZWYXMMCSOBJ-UHFFFAOYSA-N    		 c1ccc(cc1)Cc2cn(c3c2cc(cc3)Br)CC(=O)NO;
    c1(cn(c2c1cc(cc2)Br)CC(=O)NO)Cc3ccccc3;
    ONC(=O)Cn1cc(Cc2ccccc2)c3cc(Br)ccc13    		 2-(3-benzyl-5-bromo-1H-indol-1-yl)-N-hydroxyacetamide
    8043
    6JV
    CHEMBL3823335
    ZINC000584904960    		 1 C23 H28 N6 O4 S InChI=1S/C23H28N6O4S/c1-2
    8-8-10-29(11-9-28)7-3-6-2
    4-21(30)15-4-5-17(18(12-1
    5)33-2)27-22(31)16-13-34-
    20-19(16)25-14-26-23(20)3
    2/h4-5,12-14H,3,6-11H2,1-
    2H3,(H,24,30)(H,27,31)(H,
    25,26,32);
    YTKZLQGZFHCSKQ-UHFFFAOYSA-N    		 CN1CCN(CC1)CCCNC(=O)c2ccc(c(c2)OC)NC(=O)
    c3csc4c3N=CNC4=O; COc1cc(ccc1NC(=O)c2csc
    3C(=O)NC=Nc23)C(=O)NCCCN4CCN(C)CC4; c14c
    (scc1C(=O)Nc2ccc(cc2OC)C(NCCCN3CCN(C)CC3
    )=O)C(=O)NC=N4    		 N-(2-methoxy-4-{[3-(4-methylpiperazin-1-yl)propyl]carbamoyl}phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
    8044
    6JW
    ZINC000001678949    		 3 C8 H11 Br N2 O3 InChI=1S/C8H11BrN2O3/c1-2
    -8(3-4-9)5(12)10-7(14)11-
    6(8)13/h2-4H2,1H3,(H2,10,
    11,12,13,14);
    LJVTYPFTOBMROG-UHFFFAOYSA-N    		 CCC1(CCBr)C(=O)NC(=O)NC1=O; CCC1(C(=O)NC
    (=O)NC1=O)CCBr    		 5-(2-bromoethyl)-5-ethyl-1,3-diazinane-2,4,6-trione
    8045
    6JX    		 1 C14 H14 N6 O3 InChI=1S/C14H14N6O3/c1-3-
    4-23-14(22)20-13-16-8-6-1
    0-9(17-12(15-2)18-10)5-7(
    8)11(21)19-13/h3,5-6H,1,4
    H2,2H3,(H2,15,17,18)(H2,1
    6,19,20,21,22);
    SKMZNGUSNLOOPQ-UHFFFAOYSA-N    		 CNc1[nH]c2cc3N=C(NC(=O)OCC=C)NC(=O)c3cc2
    n1; CNc1[nH]c2cc3c(cc2n1)C(=O)NC(=N3)NC(
    =O)OCC=C; c3(nc1c(cc2c(c1)N=C(NC2=O)NC(=
    O)OC[C@H]=C)n3)NC    		 allyl (2-(methylamino)-8-oxo-7,8-dihydro-1H-imidazo[4,5-g]quinazolin-6-yl)carbamate
    8046
    6JY
    CHEMBL25380
    ZINC000001677520    		 1 C13 H18 N4 O3 InChI=1S/C13H18N4O3/c14-1
    3(15)16-8-4-7-10(12(19)20
    )17-11(18)9-5-2-1-3-6-9/h
    1-3,5-6,10H,4,7-8H2,(H,17
    ,18)(H,19,20)(H4,14,15,16
    )/t10-/m0/s1;
    RSYYQCDERUOEFI-JTQLQIEISA-N    		 NC(=N)NCCC[C@H](NC(=O)c1ccccc1)C(O)=O; N
    C(=N)NCCC[CH](NC(=O)c1ccccc1)C(O)=O; c1c
    cc(cc1)C(=O)NC(CCCNC(=N)N)C(=O)O; N/C(NC
    CCC(NC(=O)c1ccccc1)C(=O)O)=N; [H]/N=C(/N
    )\NCCC[C@@H](C(=O)O)NC(=O)c1ccccc1    		 N~2~-(benzenecarbonyl)-L-arginine
    8047
    6JZ    		 0 C12 H26 O5 InChI=1S/C12H26O5/c1-3-13
    -5-7-15-9-11-17-12-10-16-
    8-6-14-4-2/h3-12H2,1-2H3;
    HYDWALOBQJFOMS-UHFFFAOYSA-N    		 CCOCCOCCOCCOCCOCC 3,6,9,12,15-pentaoxaheptadecane;
    Part of Jeffamine
    8048
    6K0
    CHEMBL4744936
    ZINC000147151495    		 1 C22 H19 F2 N7 O2 InChI=1S/C22H19F2N7O2/c1-
    11(2)31-9-14(18-20(25)27-
    10-28-21(18)31)19(32)12-5
    -6-26-17(7-12)30-22(33)29
    -16-4-3-13(23)8-15(16)24/
    h3-11H,1-2H3,(H2,25,27,28
    )(H2,26,29,30,33);
    RPNUUULYRBUSBJ-UHFFFAOYSA-N    		 CC(C)n1cc(c2c1ncnc2N)C(=O)c3ccnc(c3)NC(=
    O)Nc4ccc(cc4F)F; CC(C)n1cc(C(=O)c2ccnc(N
    C(=O)Nc3ccc(F)cc3F)c2)c4c(N)ncnc14; c1n(
    C(C)C)c4c(c1C(c3ccnc(NC(Nc2c(cc(cc2)F)F)
    =O)c3)=O)c(N)ncn4    		 N-{4-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-2-yl}-N'-(2,4-difluorophenyl)urea
    8049
    6K1
    CHEMBL4790022
    ZINC000584904736    		 1 C23 H21 Cl N6 O2 InChI=1S/C23H21ClN6O2/c1-
    13(2)30-11-18(20-22(25)27
    -12-28-23(20)30)21(32)15-
    8-17(10-26-9-15)29-19(31)
    7-14-3-5-16(24)6-4-14/h3-
    6,8-13H,7H2,1-2H3,(H,29,3
    1)(H2,25,27,28);
    KVAUYQFSODRWMC-UHFFFAOYSA-N    		 CC(C)n1cc(c2c1ncnc2N)C(=O)c3cc(cnc3)NC(=
    O)Cc4ccc(cc4)Cl; c2c(c1c(ncnc1n2C(C)C)N)
    C(=O)c4cncc(NC(Cc3ccc(cc3)Cl)=O)c4; CC(C
    )n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(Cl)cc3)c2
    )c4c(N)ncnc14    		 N-{5-[4-amino-7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(4-chlorophenyl)acetamide
    8050
    6K2
    CHEMBL3661466
    ZINC000169707642    		 1 C24 H20 N6 O2 InChI=1S/C24H20N6O2/c1-15
    (2)30-13-21(20-12-27-14-2
    8-24(20)30)23(32)18-8-19(
    11-26-10-18)29-22(31)7-16
    -3-5-17(9-25)6-4-16/h3-6,
    8,10-15H,7H2,1-2H3,(H,29,
    31);
    ZJYCGJNMKTVBQP-UHFFFAOYSA-N    		 CC(C)n1cc(C(=O)c2cncc(NC(=O)Cc3ccc(cc3)C
    #N)c2)c4cncnc14; CC(C)n1cc(c2c1ncnc2)C(=
    O)c3cc(cnc3)NC(=O)Cc4ccc(cc4)C#N; c1n(C(
    C)C)c4c(c1C(c2cncc(c2)NC(=O)Cc3ccc(cc3)C
    #N)=O)cncn4    		 2-(4-cyanophenyl)-N-{5-[7-(propan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}acetamide
    8051
    6K3    		 2 C13 H25 F O5 InChI=1S/C13H25FO5/c1-2-3
    -4-5-6-7-18-13-12(17)11(1
    6)10(14)9(8-15)19-13/h9-1
    3,15-17H,2-8H2,1H3/t9-,10
    -,11+,12+,13+/m1/s1;
    LFNSXYUDVVAWRK-BNDIWNMDSA-N    		 CCCCCCCOC1C(C(C(C(O1)CO)F)O)O; CCCCCCCO[
    C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)F)O
    )O; CCCCCCCO[C@H]1O[C@H](CO)[C@@H](F)[C@
    H](O)[C@@H]1O; CCCCCCCO[CH]1O[CH](CO)[CH
    ](F)[CH](O)[CH]1O    		 heptyl 4-deoxy-4-fluoro-alpha-D-mannopyranoside;
    4-Fluoro-Heptylmannoside;
    heptyl 4-deoxy-4-fluoro-alpha-D-mannoside;
    heptyl 4-deoxy-4-fluoro-D-mannoside;
    heptyl 4-deoxy-4-fluoro-mannoside
    8052
    6K4
    CHEMBL4212531
    DB12269
    ZINC000203540977    		 1 C23 H22 Cl N7 O3 InChI=1S/C23H22ClN7O3/c1-
    23(2,12-32)31-11-18(17-10
    -28-22(25)30-21(17)31)20(
    34)13-5-16(9-26-7-13)29-1
    9(33)6-15-4-3-14(24)8-27-
    15/h3-5,7-11,32H,6,12H2,1
    -2H3,(H,29,33)(H2,25,28,3
    0);
    BPIWZDNVMQQBQX-UHFFFAOYSA-N    		 C(O)C(C)(C)n2cc(c1cnc(N)nc12)C(=O)c4cc(N
    C(Cc3ncc(cc3)Cl)=O)cnc4; CC(C)(CO)n1cc(c
    2c1nc(nc2)N)C(=O)c3cc(cnc3)NC(=O)Cc4ccc(
    cn4)Cl; CC(C)(CO)n1cc(C(=O)c2cncc(NC(=O)
    Cc3ccc(Cl)cn3)c2)c4cnc(N)nc14    		 N-{5-[2-amino-7-(1-hydroxy-2-methylpropan-2-yl)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]pyridin-3-yl}-2-(5-chloropyridin-2-yl)acetamide
    8053
    6K5    		 1 C18 H21 Cl F3 N7 O2 InChI=1S/C18H21ClF3N7O2/c
    19-7-17(10-30)8-29(9-17)1
    6-26-14(25-15(27-16)28-1-
    3-31-4-2-28)11-6-24-13(23
    )5-12(11)18(20,21)22/h5-6
    ,30H,1-4,7-10H2,(H2,23,24
    );
    LKZNXFAHMCIKNB-UHFFFAOYSA-N    		 c1c(c(cnc1N)c2nc(nc(n2)N3CC(C3)(CO)CCl)N
    4CCOCC4)C(F)(F)F; Nc1cc(c(cn1)c2nc(nc(n2
    )N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F; FC(c
    1c(cnc(c1)N)c2nc(nc(n2)N3CC(C3)(CCl)CO)N
    4CCOCC4)(F)F    		 [1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)-1,3,5-triazin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol
    8054
    6K6    		 6 C15 H18 N5 O8 P InChI=1S/C15H18N5O8P/c21-
    11-9(5-27-29(23,24)25)28-
    15(12(11)22)20-7-19-10-13
    (17-6-18-14(10)20)16-4-8-
    2-1-3-26-8/h1-3,6-7,9,11-
    12,15,21-22H,4-5H2,(H,16,
    17,18)(H2,23,24,25)/t9-,1
    1-,12-,15-/m1/s1;
    WDFCXEWULSQTFC-SDBHATRESA-N    		 O[C@H]1[C@@H](O)[C@@H](O[C@@H]1CO[P](O)(
    O)=O)n2cnc3c(NCc4occc4)ncnc23; c1cc(oc1)
    CNc2c3c(ncn2)n(cn3)C4C(C(C(O4)COP(=O)(O)
    O)O)O; c1cc(oc1)CNc2c3c(ncn2)n(cn3)[C@H]
    4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O;
    O=P(O)(O)OCC4OC(n2cnc1c(ncnc12)NCc3occc
    3)C(O)C4O; O[CH]1[CH](O)[CH](O[CH]1CO[P]
    (O)(O)=O)n2cnc3c(NCc4occc4)ncnc23    		 N-(furan-2-ylmethyl)adenosine 5'-(dihydrogen phosphate)
    8055
    6K7    		 1 C19 H22 Cl F3 N6 O2 InChI=1S/C19H22ClF3N6O2/c
    20-8-18(11-30)9-29(10-18)
    17-26-14(6-16(27-17)28-1-
    3-31-4-2-28)12-7-25-15(24
    )5-13(12)19(21,22)23/h5-7
    ,30H,1-4,8-11H2,(H2,24,25
    );
    JQPAIKDXQCXSKJ-UHFFFAOYSA-N    		 c1c(c(cnc1N)c2cc(nc(n2)N3CC(C3)(CO)CCl)N
    4CCOCC4)C(F)(F)F; Nc1cc(c(cn1)c2cc(nc(n2
    )N3CC(CO)(CCl)C3)N4CCOCC4)C(F)(F)F; c2(N
    1CCOCC1)cc(nc(n2)N3CC(C3)(CO)CCl)c4c(C(F
    )(F)F)cc(nc4)N    		 [1-{4-[6-amino-4-(trifluoromethyl)pyridin-3-yl]-6-(morpholin-4-yl)pyrimidin-2-yl}-3-(chloromethyl)azetidin-3-yl]methanol
    8056
    6K8
    ZINC000002516109    		 1 C15 H21 N5 O4 InChI=1S/C15H21N5O4/c16-1
    5(17)18-8-4-7-11(14(23)24
    )20-12(21)9-19-13(22)10-5
    -2-1-3-6-10/h1-3,5-6,11H,
    4,7-9H2,(H,19,22)(H,20,21
    )(H,23,24)(H4,16,17,18)/t
    11-/m0/s1;
    GFLCPYUSPYXNBV-NSHDSACASA-N    		 NC(=N)NCCC[C@H](NC(=O)CNC(=O)c1ccccc1)C(
    O)=O; NC(=N)NCCC[CH](NC(=O)CNC(=O)c1cccc
    c1)C(O)=O; N/C(NCCCC(NC(=O)CNC(c1ccccc1)
    =O)C(O)=O)=N; [H]/N=C(/N)\NCCC[C@@H](C(=
    O)O)NC(=O)CNC(=O)c1ccccc1; c1ccc(cc1)C(=
    O)NCC(=O)NC(CCCNC(=N)N)C(=O)O    		 N-(benzenecarbonyl)glycyl-L-arginine
    8057
    6K9
    CHEMBL1683590
    DB08871
    ZINC000169344691    		 4 C40 H59 N O11 InChI=1S/C40H59NO11/c1-19
    -11-24-5-7-28-20(2)12-26(
    45-28)9-10-40-17-33-36(51
    -40)37-38(50-33)39(52-40)
    35-29(49-37)8-6-25(47-35)
    13-22(42)14-27-31(16-30(4
    6-24)21(19)3)48-32(34(27)
    44-4)15-23(43)18-41/h19,2
    3-39,43H,2-3,5-18,41H2,1,
    4H3/t19-,23+,24+,25-,26+,
    27+,28+,29+,30-,31+,32-,3
    3-,34-,35+,36+,37+,38-,39
    +,40+/m1/s1;
    UFNVPOGXISZXJD-JBQZKEIOSA-N    		 C31C9OC2C1OC5(C2)OC9C4C(O3)CCC(O4)CC(CC8
    C(CC7C(/C(CC(CCC6C(\CC(CC5)O6)=C)O7)C)=C
    )OC(C8OC)CC(CN)O)=O; CO[C@H]1[C@@H](C[C@
    H](O)CN)O[C@H]2C[C@H]3O[C@@H](CC[C@@H]4O
    [C@@H](CC[C@@]56C[C@H]7O[C@@H]8[C@@H](O[
    C@H]9CC[C@H](CC(=O)C[C@H]12)O[C@@H]9[C@@
    H]8O5)[C@H]7O6)CC4=C)C[C@@H](C)C3=C; CC1
    CC2CCC3C(=C)CC(O3)CCC45CC6C(O4)C7C(O6)C(
    O5)C8C(O7)CCC(O8)CC(=O)CC9C(CC(C1=C)O2)O
    C(C9OC)CC(CN)O; C[C@@H]1C[C@@H]2CC[C@H]3
    C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4
    )[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H]
    (O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H
    ](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CN)O
    ; CO[CH]1[CH](C[CH](O)CN)O[CH]2C[CH]3O[C
    H](CC[CH]4O[CH](CC[C]56C[CH]7O[CH]8[CH](
    O[CH]9CC[CH](CC(=O)C[CH]12)O[CH]9[CH]8O5
    )[CH]7O6)CC4=C)C[CH](C)C3=C    		 (1S,3S,6S,9S,12S,14R,16R,18S,20R,21R,22S,26R,29S,31R,32S,33R,35R,36S)-20-[(2S)-3-amino-2-hydroxypropyl]-21-methoxy-14-methyl-8,15-dimethylidene-2,19,30,34,37,39,40,41-octaoxanonacyclo[24.9.2.1~3,32~.1~3,33~.1~6,9~.1~12,16~.0~18,22~.0~29,36~.0~31,35~]hentetracontan-24-one (non-preferred name)
    8058
    6KA
    ZINC000002809594    		 4 C18 H17 Cl F N7 S InChI=1S/C18H17ClFN7S/c1-
    11-6-9-27(24-11)12(2)17-2
    2-23-18(28-17)21-16-7-8-2
    6(25-16)10-13-14(19)4-3-5
    -15(13)20/h3-9,12H,10H2,1
    -2H3,(H,21,23,25)/t12-/m0
    /s1;
    NXJALABMYVGINA-LBPRGKRZSA-N    		 Cc1ccn(n1)[C@@H](C)c2nnc(s2)Nc3ccn(n3)Cc
    4c(cccc4Cl)F; Cc1ccn(n1)C(C)c2nnc(s2)Nc3
    ccn(n3)Cc4c(cccc4Cl)F; C[CH](n1ccc(C)n1)
    c2sc(Nc3ccn(Cc4c(F)cccc4Cl)n3)nn2; C[C@H
    ](n1ccc(C)n1)c2sc(Nc3ccn(Cc4c(F)cccc4Cl)
    n3)nn2; c1(c(c(F)ccc1)Cn2ccc(n2)Nc4sc(C(
    C)n3ccc(n3)C)nn4)Cl    		 N-{1-[(2-chloro-6-fluorophenyl)methyl]-1H-pyrazol-3-yl}-5-[(1S)-1-(3-methyl-1H-pyrazol-1-yl)ethyl]-1,3,4-thiadiazol-2-amine
    8059
    6KB    		 2 C19 H30 N5 O19 P3 InChI=1S/C19H30N5O19P3/c2
    0-16-11-17(22-6-21-16)24(
    7-23-11)18-15(42-44(30,31
    )32)13(28)9(40-18)5-39-46
    (35,36)43-45(33,34)38-4-8
    -12(27)14(29)19(41-8)37-3
    -1-2-10(25)26/h6-9,12-15,
    18-19,27-29H,1-5H2,(H,25,
    26)(H,33,34)(H,35,36)(H2,
    20,21,22)(H2,30,31,32)/t8
    -,9-,12-,13-,14-,15-,18-,
    19-/m1/s1;
    NTVANGFJFQEJLS-LKAJGUBRSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O
    [P](O)(=O)OC[CH]4O[CH](OCCCC(O)=O)[CH](O
    )[CH]4O)[CH](O)[CH]3O[P](O)(O)=O; O=C(CC
    COC1OC(C(C1O)O)COP(O)(OP(O)(=O)OCC4OC(n3
    c2c(c(ncn2)N)nc3)C(C4O)OP(O)(=O)O)=O)O;
    c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]
    ([C@H]([C@@H](O4)OCCCC(=O)O)O)O)O)OP(=O)
    (O)O)N; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP
    (=O)(O)OP(=O)(O)OCC4C(C(C(O4)OCCCC(=O)O)
    O)O)O)OP(=O)(O)O)N; Nc1ncnc2n(cnc12)[C@@
    H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]
    4O[C@@H](OCCCC(O)=O)[C@H](O)[C@@H]4O)[C@
    @H](O)[C@H]3O[P](O)(O)=O
    8060
    6KC
    CHEMBL3823127
    ZINC000584904861    		 1 C25 H23 N5 O3 S InChI=1S/C25H23N5O3S/c1-2
    9-9-11-30(12-10-29)25(33)
    17-7-8-20(18(13-17)16-5-3
    -2-4-6-16)28-23(31)19-14-
    34-22-21(19)26-15-27-24(2
    2)32/h2-8,13-15H,9-12H2,1
    H3,(H,28,31)(H,26,27,32);
    USMAPSJMQVFIAW-UHFFFAOYSA-N    		 c15c(scc1C(=O)Nc2ccc(cc2c3ccccc3)C(N4CCN
    (C)CC4)=O)C(=O)NC=N5; CN1CCN(CC1)C(=O)c2
    ccc(NC(=O)c3csc4C(=O)NC=Nc34)c(c2)c5cccc
    c5; CN1CCN(CC1)C(=O)c2ccc(c(c2)c3ccccc3)
    NC(=O)c4csc5c4N=CNC5=O    		 N-[5-(4-methylpiperazine-1-carbonyl)[1,1'-biphenyl]-2-yl]-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
    8061
    6KD
    CHEMBL3823738
    ZINC000584904745    		 1 C22 H25 N5 O4 S InChI=1S/C22H25N5O4S/c1-1
    3(2)31-18-14(22(30)27-9-7
    -26(3)8-10-27)5-4-6-16(18
    )25-20(28)15-11-32-19-17(
    15)23-12-24-21(19)29/h4-6
    ,11-13H,7-10H2,1-3H3,(H,2
    5,28)(H,23,24,29);
    MJJJFOLDERHCND-UHFFFAOYSA-N    		 CC(C)Oc1c(cccc1NC(=O)c2csc3c2N=CNC3=O)C(
    =O)N4CCN(CC4)C; C1CN(C)CCN1C(=O)c4c(OC(C
    )C)c(NC(c3csc2C(=O)NC=Nc23)=O)ccc4; CC(C
    )Oc1c(NC(=O)c2csc3C(=O)NC=Nc23)cccc1C(=O
    )N4CCN(C)CC4    		 N-(2-isopropoxy-3-(4-methylpiperazine-1-carbonyl)phenyl)-4-oxo-3,4-dihydrothieno[3,2-d]pyrimidine-7-carboxamide
    8062
    6KE
    ZINC000096269987    		 1 C20 H16 Cl N5 O4 S2 InChI=1S/C20H16ClN5O4S2/c
    1-11(18(27)24-14-6-8-15(9
    -7-14)32(23,29)30)31-20-2
    5-17(16(10-22)19(28)26-20
    )12-2-4-13(21)5-3-12/h2-9
    ,11H,1H3,(H,24,27)(H2,23,
    29,30)(H,25,26,28)/t11-/m
    0/s1;
    JDIGFAGHWNBGPU-NSHDSACASA-N    		 C[CH](SC1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)cc2
    )C(=O)Nc3ccc(cc3)[S](N)(=O)=O; C[C@H](SC
    1=NC(=C(C#N)C(=O)N1)c2ccc(Cl)cc2)C(=O)Nc
    3ccc(cc3)[S](N)(=O)=O; c1(S(=O)(=O)N)ccc
    (cc1)NC(=O)C(SC=2NC(=O)C(=C(N=2)c3ccc(cc
    3)Cl)C#N)C; CC(C(=O)Nc1ccc(cc1)S(=O)(=O)
    N)SC2=NC(=C(C(=O)N2)C#N)c3ccc(cc3)Cl; C[
    C@@H](C(=O)Nc1ccc(cc1)S(=O)(=O)N)SC2=NC(
    =C(C(=O)N2)C#N)c3ccc(cc3)Cl    		 (2S)-2-{[4-(4-chlorophenyl)-5-cyano-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N-(4-sulfamoylphenyl)propanamide
    8063
    6KF
    ZINC000584904687    		 4 C39 H44 N6 O5 InChI=1S/C39H44N6O5/c1-26
    (25-46)36(47)27(2)41-37(4
    8)33(22-28-12-6-3-7-13-28
    )42-38(49)34(23-30-18-20-
    32(21-19-30)31-16-10-5-11
    -17-31)43-39(50)35(44-45-
    40)24-29-14-8-4-9-15-29/h
    3-21,26-27,33-36,46-47H,2
    2-25H2,1-2H3,(H,41,48)(H,
    42,49)(H,43,50)/t26-,27+,
    33+,34+,35+,36+/m1/s1;
    CZFKLVIECPDWLQ-SQQYMZSVSA-N    		 N(C(Cc1ccccc1)C(NC(Cc3ccc(c2ccccc2)cc3)C
    (=O)NC(Cc4ccccc4)C(=O)NC(C)C(O)C(CO)C)=O
    )=[N+]=[N-]; CC(CO)C(C(C)NC(=O)C(Cc1cccc
    c1)NC(=O)C(Cc2ccc(cc2)c3ccccc3)NC(=O)C(C
    c4ccccc4)N=[N+]=[N-])O; C[C@H](CO)[C@@H]
    ([C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@
    H](Cc2ccc(cc2)c3ccccc3)NC(=O)[C@H](Cc4cc
    ccc4)N=[N+]=[N-])O; C[CH](CO)[CH](O)[CH]
    (C)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2cc
    c(cc2)c3ccccc3)NC(=O)[CH](Cc4ccccc4)N=[N
    +]=[N-]; C[C@H](CO)[C@H](O)[C@H](C)NC(=O
    )[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)
    c3ccccc3)NC(=O)[C@H](Cc4ccccc4)N=[N+]=[N
    -]    		 (2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name)
    8064
    6KG
    ZINC000584904756    		 5 C37 H54 N6 O5 InChI=1S/C37H54N6O5/c1-25
    (2)21-31(34(45)26(3)24-44
    )40-36(47)32(22-28-15-9-5
    -10-16-28)41-35(46)30(20-
    19-27-13-7-4-8-14-27)39-3
    7(48)33(42-43-38)23-29-17
    -11-6-12-18-29/h5-6,9-12,
    15-18,25-27,30-34,44-45H,
    4,7-8,13-14,19-24H2,1-3H3
    ,(H,39,48)(H,40,47)(H,41,
    46)/t26-,30+,31+,32+,33+,
    34+/m1/s1;
    OENPGYKZUFVMPA-DZPCQTFRSA-N    		 CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)
    [C@H](CCC2CCCCC2)NC(=O)[C@H](Cc3ccccc3)N
    =[N+]=[N-])[C@@H](O)[C@H](C)CO; CC(C)C[C
    H](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CCC2C
    CCCC2)NC(=O)[CH](Cc3ccccc3)N=[N+]=[N-])[
    CH](O)[CH](C)CO; C[C@H](CO)[C@@H]([C@H](
    CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]
    (CCC2CCCCC2)NC(=O)[C@H](Cc3ccccc3)N=[N+]
    =[N-])O; c1ccc(cc1)CC(C(NC(C(=O)NC(Cc2cc
    ccc2)C(NC(CC(C)C)C(O)C(C)CO)=O)CCC3CCCCC
    3)=O)N=[N+]=[N-]; CC(C)CC(C(C(C)CO)O)NC(
    =O)C(Cc1ccccc1)NC(=O)C(CCC2CCCCC2)NC(=O)
    C(Cc3ccccc3)N=[N+]=[N-]    		 Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide
    8065
    6KH    		 3 C13 H25 F O5 InChI=1S/C13H25FO5/c1-2-3
    -4-5-6-7-18-13-12(17)10(1
    4)11(16)9(8-15)19-13/h9-1
    3,15-17H,2-8H2,1H3/t9-,10
    +,11-,12+,13+/m1/s1;
    ZEXHYSKAVKHNNT-FHUSYTEZSA-N    		 CCCCCCCO[CH]1O[CH](CO)[CH](O)[CH](F)[CH]
    1O; CCCCCCCOC1C(C(C(C(O1)CO)O)F)O; CCCCC
    CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](F)[C@@
    H]1O; CCCCCCCO[C@@H]1[C@H]([C@H]([C@@H](
    [C@H](O1)CO)O)F)O    		 heptyl 3-fluoro-alpha-D-mannopyranoside;
    3-Fluoro-Heptylmannoside;
    heptyl 3-fluoro-alpha-D-mannoside;
    heptyl 3-fluoro-D-mannoside;
    heptyl 3-fluoro-mannoside
    8066
    6KI    		 3 C36 H44 Co N4 InChI=1S/C36H44N4.Co/c1-9
    -21-22(10-2)30-18-32-25(1
    3-5)26(14-6)34(39-32)20-3
    6-28(16-8)27(15-7)35(40-3
    6)19-33-24(12-4)23(11-3)3
    1(38-33)17-29(21)37-30;/h
    17-20H,9-16H2,1-8H3;/q-2;
    +2/b29-17-,30-18-,31-17-,
    32-18-,33-19-,34-20-,35-1
    9-,36-20-;;
    CILRATIHXSICFS-XTPDIVBZSA-N    		 CCC1=C(CC)C2=Cc3n4[Co]N5C(=CC1=N2)C(=C(C
    C)C5=CC6=NC(=Cc4c(CC)c3CC)C(=C6CC)CC)CC;
    CCc1c2n3c(c1CC)C=C4C(=C(C5=[N]4[Co]36[N
    ]7=C(C=C8N6C(=C5)C(=C8CC)CC)C(=C(C7=C2)C
    C)CC)CC)CC    		 Co-octaethylporphyrin
    8067
    6KJ
    ZINC000103529084    		 2 C10 H20 N4 O3 InChI=1S/C10H20N4O3/c1-10
    (2,3)17-14-9(12)13-6-4-5-
    7(11)8(15)16/h6-7H,4-5,11
    H2,1-3H3,(H2,12,14)(H,15,
    16)/b13-6+/t7-/m0/s1;
    TUOBZAXIKVQKKU-PQHBYJLHSA-N    		 CC(C)(C)ONC(=N)N=CCCC(C(=O)O)N; CC(C)(C)
    ONC(=N)N=CCC[CH](N)C(O)=O; O=C(O)C(N)CC/
    C=N/C(=[N@H])NOC(C)(C)C; CC(C)(C)ONC(=N)
    N=CCC[C@H](N)C(O)=O; [H]/N=C(\NOC(C)(C)C
    )/N=C/CC[C@@H](C(=O)O)N    		 (5E)-5-[(N-tert-butoxycarbamimidoyl)imino]-L-norvaline
    8068
    6KK    		 2 C32 H48 N2 O8 S InChI=1S/C32H48N2O8S/c1-2
    0(2)17-34(43(37,38)25-6-4
    -24(39-3)5-7-25)18-28(35)
    27(16-32-13-21-10-22(14-3
    2)12-23(11-21)15-32)33-31
    (36)42-29-19-41-30-26(29)
    8-9-40-30/h4-7,20-23,26-3
    0,35H,8-19H2,1-3H3,(H,33,
    36)/t21-,22+,23-,26-,27-,
    28+,29-,30+,32-/m0/s1;
    ZMOFGDZIKIFMEU-JTPLMOPKSA-N    		 CC(C)CN(CC(C(CC12CC3CC(C1)CC(C3)C2)NC(=O
    )OC4COC5C4CCO5)O)S(=O)(=O)c6ccc(cc6)OC;
    CC(C)CN(C[C@H]([C@H](CC12CC3CC(C1)CC(C3)
    C2)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O)S(
    =O)(=O)c6ccc(cc6)OC; COc1ccc(cc1)[S](=O)
    (=O)N(CC(C)C)C[C@@H](O)[C@H](CC23CC4CC(C
    C(C4)C2)C3)NC(=O)O[C@H]5CO[C@H]6OCC[C@@H
    ]56; COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C
    H](O)[CH](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[
    CH]5CO[CH]6OCC[CH]56; c1(ccc(cc1)S(=O)(N
    (CC(O)C(NC(OC2COC3OCCC23)=O)CC64CC5CC(C4
    )CC(C5)C6)CC(C)C)=O)OC    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
    8069
    6KL
    ZINC000207905127    		 2 C14 H24 N2 O9 InChI=1S/C14H24N2O9/c1-6(
    18)15-8-4-14(24-3,13(22)2
    3)25-12(10(8)16-7(2)19)11
    (21)9(20)5-17/h8-12,17,20
    -21H,4-5H2,1-3H3,(H,15,18
    )(H,16,19)(H,22,23)/t8-,9
    +,10+,11+,12+,14+/m0/s1;
    YEXCUFMMPWRNRI-KXEMTNKZSA-N    		 CO[C]1(C[CH](NC(C)=O)[CH](NC(C)=O)[CH](O
    1)[CH](O)[CH](O)CO)C(O)=O; CO[C@@]1(C[C@
    H](NC(C)=O)[C@@H](NC(C)=O)[C@@H](O1)[C@H
    ](O)[C@H](O)CO)C(O)=O; CC(=O)NC1CC(OC(C1
    NC(=O)C)C(C(CO)O)O)(C(=O)O)OC; CC(=O)N[C
    @H]1C[C@@](O[C@H]([C@@H]1NC(=O)C)[C@@H](
    [C@@H](CO)O)O)(C(=O)O)OC; C(O)(C1(OC)OC(
    C(C(C1)NC(C)=O)NC(C)=O)C(C(CO)O)O)=O    		 methyl 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    methyl 4,5-bis(acetylamino)-3,4,5-trideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosidonic acid;
    methyl 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-alpha-D-galacto-non-2-ulosidonic acid;
    methyl 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-D-galacto-non-2-ulosidonic acid;
    methyl 4,5-bisacetamido-3,4,5-trideoxy-D-glycero-galacto-non-2-ulosidonic acid
    8070
    6KM
    ZINC000238222266    		 0 C6 H11 N O3 S InChI=1S/C6H11NO3S/c1-2-5
    (8)11-3-4(7)6(9)10/h4H,2-
    3,7H2,1H3,(H,9,10)/t4-/m0
    /s1;
    PFQQQKYLKYCDDY-BYPYZUCNSA-N    		 CCC(=O)SC[C@@H](C(=O)O)N; CCC(=O)SC[CH](
    N)C(O)=O; CCC(=O)SC[C@H](N)C(O)=O; NC(CS
    C(CC)=O)C(=O)O; CCC(=O)SCC(C(=O)O)N    		 S-propanoyl-L-cysteine
    8071
    6KN
    CHEMBL3798034
    ZINC000204911738    		 1 C14 H10 F3 N3 InChI=1S/C14H10F3N3/c1-8-
    6-18-3-2-10(8)11-4-9(14(1
    5,16)17)5-13-12(11)7-19-2
    0-13/h2-7H,1H3,(H,19,20);
    SERKGWYXQDCJCM-UHFFFAOYSA-N    		 Cc1cnccc1c2cc(cc3c2cn[nH]3)C(F)(F)F; c3c
    c(c2c1cnnc1cc(c2)C(F)(F)F)c(C)cn3; Cc1cn
    ccc1c2cc(cc3[nH]ncc23)C(F)(F)F    		 4-(3-methylpyridin-4-yl)-6-(trifluoromethyl)-1H-indazole
    8072
    6KO
    ZINC000584904823    		 1 C18 H19 N5 O3 InChI=1S/C18H19N5O3/c1-25
    -15-7-3-2-6-14(15)17(24)2
    6-11-13-5-4-10-22(13)16-8
    -9-19-18-20-12-21-23(16)1
    8/h2-3,6-9,12-13H,4-5,10-
    11H2,1H3/t13-/m1/s1;
    QRTGQCHFTKWKOO-CYBMUJFWSA-N    		 COc1ccccc1C(=O)OC[C@H]2CCCN2c3ccnc4ncnn3
    4; COc1ccccc1C(=O)OC[C@H]2CCCN2c3ccnc4n3
    ncn4; COc1ccccc1C(=O)OC[CH]2CCCN2c3ccnc4
    ncnn34; COc1ccccc1C(=O)OCC2CCCN2c3ccnc4n
    3ncn4; c4c(C(=O)OCC1N(CCC1)c3ccnc2ncnn23
    )c(OC)ccc4    		 [(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 2-methoxybenzoate
    8073
    6KP
    CHEMBL3797399
    ZINC000210488947    		 1 C16 H11 F N6 InChI=1S/C16H11FN6/c1-8-1
    3(5-11-16(21-8)19-7-18-11
    )23-12-3-2-9(17)4-10(12)1
    5-14(23)6-20-22-15/h2-7H,
    1H3,(H,20,22)(H,18,19,21);
    BGVWCIRYUNODHW-UHFFFAOYSA-N    		 Cc1c(cc2c(n1)[nH]cn2)n3c4ccc(cc4c5c3c[nH
    ]n5)F; n1c(C)c(cc2c1ncn2)n4c3c(nnc3)c5cc
    (F)ccc45; Cc1nc2[nH]cnc2cc1n3c4c[nH]nc4c
    5cc(F)ccc35    		 7-fluoro-4-(5-methyl-3H-imidazo[4,5-b]pyridin-6-yl)-2,4-dihydropyrazolo[4,3-b]indole
    8074
    6KQ    		 2 C35 H46 N2 O8 S InChI=1S/C35H46N2O8S/c1-4
    2-27-7-9-28(10-8-27)46(40
    ,41)37(20-23-5-3-2-4-6-23
    )21-31(38)30(19-35-16-24-
    13-25(17-35)15-26(14-24)1
    8-35)36-34(39)45-32-22-44
    -33-29(32)11-12-43-33/h2-
    10,24-26,29-33,38H,11-22H
    2,1H3,(H,36,39)/t24-,25+,
    26-,29-,30-,31+,32-,33+,3
    5-/m0/s1;
    VFCWWTCOEZADQB-VTBYYCNJSA-N    		 COc1ccc(cc1)S(=O)(=O)N(Cc2ccccc2)CC(C(CC
    34CC5CC(C3)CC(C5)C4)NC(=O)OC6COC7C6CCO7)
    O; COc1ccc(cc1)[S](=O)(=O)N(C[CH](O)[CH]
    (CC23CC4CC(CC(C4)C2)C3)NC(=O)O[CH]5CO[CH
    ]6OCC[CH]56)Cc7ccccc7; COc1ccc(cc1)[S](=
    O)(=O)N(C[C@@H](O)[C@H](CC23CC4CC(CC(C4)
    C2)C3)NC(=O)O[C@H]5CO[C@H]6OCC[C@@H]56)C
    c7ccccc7; c1(ccc(cc1)S(=O)(N(Cc2ccccc2)C
    C(O)C(CC53CC4CC(C3)CC(C4)C5)NC(OC7C6CCOC
    6OC7)=O)=O)OC; COc1ccc(cc1)S(=O)(=O)N(Cc
    2ccccc2)C[C@H]([C@H](CC34CC5CC(C3)CC(C5)
    C4)NC(=O)O[C@H]6CO[C@@H]7[C@H]6CCO7)O    		 (3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl {(2S,3R)-4-{benzyl[(4-methoxyphenyl)sulfonyl]amino}-3-hydroxy-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
    8075
    6KR    		 2 C33 H50 N2 O8 S InChI=1S/C33H50N2O8S/c1-2
    1(2)18-35(44(38,39)26-8-6
    -25(40-3)7-9-26)19-29(36)
    28(17-33-14-22-11-23(15-3
    3)13-24(12-22)16-33)34-32
    (37)43-30-20-42-31-27(30)
    5-4-10-41-31/h6-9,21-24,2
    7-31,36H,4-5,10-20H2,1-3H
    3,(H,34,37)/t22-,23+,24-,
    27-,28-,29+,30-,31+,33-/m
    0/s1;
    HFTRJIHLZBXXJY-GCYYGDMXSA-N    		 CC(C)CN(C[C@H]([C@H](CC12CC3CC(C1)CC(C3)
    C2)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCCO5)O)S
    (=O)(=O)c6ccc(cc6)OC; COc1ccc(cc1)[S](=O
    )(=O)N(CC(C)C)C[CH](O)[CH](CC23CC4CC(CC(
    C4)C2)C3)NC(=O)O[CH]5CO[CH]6OCCC[CH]56;
    O=S(c1ccc(cc1)OC)(N(CC(C)C)CC(O)C(NC(OC2
    COC3OCCCC23)=O)CC64CC5CC(C4)CC(C5)C6)=O;
    CC(C)CN(CC(C(CC12CC3CC(C1)CC(C3)C2)NC(=
    O)OC4COC5C4CCCO5)O)S(=O)(=O)c6ccc(cc6)OC
    ; COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H
    ](O)[C@H](CC23CC4CC(CC(C4)C2)C3)NC(=O)O[
    C@H]5CO[C@H]6OCCC[C@@H]56    		 (3R,3aS,7aR)-hexahydro-4H-furo[2,3-b]pyran-3-yl {(2S,3R)-3-hydroxy-4-{[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}-1-[(3R,5R,7R)-tricyclo[3.3.1.1~3,7~]decan-1-yl]butan-2-yl}carbamate
    8076
    6KS    		 2 C13 H25 F O5 InChI=1S/C13H25FO5/c1-2-3
    -4-5-6-7-18-13-10(14)12(1
    7)11(16)9(8-15)19-13/h9-1
    3,15-17H,2-8H2,1H3/t9-,10
    +,11-,12-,13+/m1/s1;
    UNCNEFLGGSGWLT-MLGHIDQZSA-N    		 CCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O
    )[C@@H]1F; CCCCCCCO[CH]1O[CH](CO)[CH](O)
    [CH](O)[CH]1F; CCCCCCCO[C@@H]1[C@H]([C@H
    ]([C@@H]([C@H](O1)CO)O)O)F; CCCCCCCOC1C(
    C(C(C(O1)CO)O)O)F    		 heptyl 2-fluoro-alpha-D-mannopyranoside;
    2-Fluoro-Heptylmannoside;
    heptyl 2-fluoro-alpha-D-mannoside;
    heptyl 2-fluoro-D-mannoside;
    heptyl 2-fluoro-mannoside
    8077
    6KT
    CHEMBL5271824
    ZINC000000246899    		 9 C8 H7 N3 O S InChI=1S/C8H7N3OS/c9-7(12
    )4-1-2-5-6(3-4)13-8(10)11
    -5/h1-3H,(H2,9,12)(H2,10,
    11);
    HPRLVAQRFQEQPF-UHFFFAOYSA-N    		 c1cc2c(cc1C(=O)N)sc(n2)N; NC(=O)c1ccc2nc
    (N)sc2c1; c2c1c(nc(N)s1)ccc2C(=O)N    		 2-amino-1,3-benzothiazole-6-carboxamide
    8078
    6KU    		 2 C13 H26 O5 InChI=1S/C13H26O5/c1-2-3-
    4-5-6-7-17-13-12(16)11(15
    )8-10(9-14)18-13/h10-16H,
    2-9H2,1H3/t10-,11-,12-,13
    -/m0/s1;
    JEMWDTFNPZXRJX-CYDGBPFRSA-N    		 CCCCCCCOC1C(C(CC(O1)CO)O)O; CCCCCCCO[CH]
    1O[CH](CO)C[CH](O)[CH]1O; CCCCCCCO[C@@H]
    1[C@H]([C@H](C[C@H](O1)CO)O)O; CCCCCCCO[
    C@H]1O[C@H](CO)C[C@H](O)[C@@H]1O    		 heptyl 4-deoxy-4-deoxy-alpha-D-mannopyranoside;
    4-Deoxy-Heptylmannoside;
    heptyl 4-deoxy-4-deoxy-alpha-D-mannoside;
    heptyl 4-deoxy-4-deoxy-D-mannoside;
    heptyl 4-deoxy-4-deoxy-mannoside
    8079
    6KV
    CHEMBL4634852
    ZINC000098208548    		 2 C17 H24 N6 S InChI=1S/C17H24N6S/c1-21-
    10-5-13(6-11-21)23(3)17-1
    9-14-7-12-24-15(14)16(20-
    17)22(2)9-4-8-18/h7,12-13
    H,4-6,9-11H2,1-3H3;
    JVWILFYYJUGFPA-UHFFFAOYSA-N    		 CN1CCC(CC1)N(C)c2nc3ccsc3c(n2)N(C)CCC#N;
    N#CCCN(c2nc(nc1c2scc1)N(C3CCN(C)CC3)C)C    		 3-[methyl-[2-[methyl-(1-methylpiperidin-4-yl)amino]thieno[3,2-d]pyrimidin-4-yl]amino]propanenitrile
    8080
    6KW    		 3 C13 H26 O5 InChI=1S/C13H26O5/c1-2-3-
    4-5-6-7-17-13-11(16)8-10(
    15)12(9-14)18-13/h10-16H,
    2-9H2,1H3/t10-,11-,12+,13
    -/m0/s1;
    PUHOACQHWFCDOT-RVMXOQNASA-N    		 CCCCCCCOC1C(CC(C(O1)CO)O)O; CCCCCCCO[C@H
    ]1O[C@H](CO)[C@@H](O)C[C@@H]1O; CCCCCCCO
    [C@@H]1[C@H](C[C@@H]([C@H](O1)CO)O)O; CC
    CCCCCO[CH]1O[CH](CO)[CH](O)C[CH]1O    		 heptyl 3-deoxy-alpha-D-mannopyranoside;
    3-Deoxy-Heptylmannoside;
    heptyl 3-deoxy-alpha-D-mannoside;
    heptyl 3-deoxy-D-mannoside;
    heptyl 3-deoxy-mannoside
    8081
    6KX
    CHEMBL1952257
    ZINC000005766948    		 1 C10 H16 O InChI=1S/C10H16O/c1-8-5-4
    -6-10(2,3)9(8)7-11/h7H,4-
    6H2,1-3H3;
    MOQGCGNUWBPGTQ-UHFFFAOYSA-N    		 CC1=C(C(CCC1)(C)C)C=O; CC1=C(C=O)C(C)(C)
    CCC1    		 beta-cyclocitral
    8082
    6KY    		 1 C7 H15 N O2 Se InChI=1S/C7H15NO2Se/c1-8(
    2)6(7(9)10)4-5-11-3/h6H,4
    -5H2,1-3H3,(H,9,10)/t6-/m
    0/s1;
    HLLONANTKRYYCG-LURJTMIESA-N    		 CN(C)C(CC[Se]C)C(=O)O; C[Se]CC[C@H](N(C)
    C)C(O)=O; CN(C)[C@@H](CC[Se]C)C(=O)O; C[
    Se]CC[CH](N(C)C)C(O)=O; N(C)(C(CC[Se]C)C
    (=O)O)C    		 (2S)-2-(dimethylamino)-4-(methylselanyl)butanoic acid
    8083
    6KZ
    ZINC000098208549    		 1 C23 H33 N5 O5 InChI=1S/C23H33N5O5/c1-4-
    17(19(29)20-26-22(33-27-2
    0)16-8-6-5-7-9-16)24-21(3
    0)18(14-15(2)3)25-23(31)2
    8-10-12-32-13-11-28/h5-9,
    15,17-19,29H,4,10-14H2,1-
    3H3,(H,24,30)(H,25,31)/t1
    7-,18-,19+/m0/s1;
    SEDXNAIXMHPLCI-GBESFXJTSA-N    		 CCC(C(c1nc(on1)c2ccccc2)O)NC(=O)C(CC(C)C
    )NC(=O)N3CCOCC3; CC[C@H](NC(=O)[C@H](CC(
    C)C)NC(=O)N1CCOCC1)[C@@H](O)c2noc(n2)c3c
    cccc3; O=C(N1CCOCC1)NC(C(=O)NC(C(O)c2nc(
    on2)c3ccccc3)CC)CC(C)C; CC[CH](NC(=O)[CH
    ](CC(C)C)NC(=O)N1CCOCC1)[CH](O)c2noc(n2)
    c3ccccc3; CC[C@@H]([C@H](c1nc(on1)c2cccc
    c2)O)NC(=O)[C@H](CC(C)C)NC(=O)N3CCOCC3    		 N-[(2S)-4-methyl-1-oxidanylidene-1-[[(1R,2S)-1-oxidanyl-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]amino]pentan-2-yl]morpholine-4-carboxamide
    8084
    6L0
    ZINC000584904849    		 3 C27 H46 N6 O9 InChI=1S/C27H46N6O9/c34-2
    2-10-14-26(38)32(41)20-8-
    3-6-18-30-24(36)12-15-27(
    39)33(42)21-9-2-5-17-29-2
    3(35)11-13-25(37)31(40)19
    -7-1-4-16-28-22/h1,7,40-4
    2H,2-6,8-21H2,(H,28,34)(H
    ,29,35)(H,30,36)/b7-1+;
    SHTNNSLDUIEFSM-LREOWRDNSA-N    		 ON1CCCCCNC(=O)CCC(=O)N(O)CC=CCCNC(=O)CCC
    (=O)N(O)CCCCCNC(=O)CCC1=O; ON1CCCCCNC(=O
    )CCC(=O)N(O)C\C=C\CCNC(=O)CCC(=O)N(O)CCC
    CCNC(=O)CCC1=O; C1CCNC(=O)CCC(=O)N(CCCCC
    NC(=O)CCC(=O)N(CC=CCCNC(=O)CCC(=O)N(CC1)
    O)O)O; C1CCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC
    (=O)N(C/C=C/CCNC(=O)CCC(=O)N(CC1)O)O)O;
    C1CC(NCCCCCN(C(CCC(=O)NCCC=CCN(C(CCC(=O)
    NCCCCCN(C1=O)O)=O)O)=O)O)=O    		 (8E)-6,17,28-trihydroxy-1,6,12,17,23,28-hexaazacyclotritriacont-8-ene-2,5,13,16,24,27-hexone
    8085
    6L1    		 4 C14 H21 N6 O8 P InChI=1S/C14H21N6O8P/c1-6
    (15)2-8(21)28-29(24,25)26
    -3-7-10(22)11(23)14(27-7)
    20-5-19-9-12(16)17-4-18-1
    3(9)20/h4-7,10-11,14,22-2
    3H,2-3,15H2,1H3,(H,24,25)
    (H2,16,17,18)/t6-,7+,10+,
    11+,14+/m0/s1;
    LUQUWKZWZFRYGL-LTOLZBHSSA-N    		 CC(CC(=O)OP(=O)(O)OCC1C(C(C(O1)n2cnc3c2n
    cnc3N)O)O)N; C[C@H](N)CC(=O)O[P](O)(=O)O
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N
    )ncnc23; c21n(cnc1c(ncn2)N)C3OC(COP(OC(C
    C(C)N)=O)(O)=O)C(O)C3O; C[C@@H](CC(=O)OP
    (=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)n2
    cnc3c2ncnc3N)O)O)N; C[CH](N)CC(=O)O[P](O
    )(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(
    N)ncnc23    		 5'-O-[(R)-{[(3S)-3-aminobutanoyl]oxy}(hydroxy)phosphoryl]adenosine
    8086
    6L2
    ZINC000584904685    		 1 C23 H27 N O7 S2 InChI=1S/C23H27NO7S2/c1-2
    9-15-6-4-8-17(12-15)33(27
    ,28)24-23(26)19-13-18(20(
    30-2)14-21(19)31-3)22-10-
    9-16(32-22)7-5-11-25/h9-1
    0,13-15,17,25H,4,6,8,11-1
    2H2,1-3H3,(H,24,26)/t15-,
    17-/m1/s1;
    COCQFOUTOAHOEQ-NVXWUHKLSA-N    		 CO[C@@H]1CCC[C@H](C1)[S](=O)(=O)NC(=O)c2
    cc(c(OC)cc2OC)c3sc(cc3)C#CCO; COC1CC(CCC
    1)S(NC(c2c(cc(OC)c(c2)c3sc(cc3)C#CCO)OC)
    =O)(=O)=O; COc1cc(c(cc1c2ccc(s2)C#CCO)C(
    =O)NS(=O)(=O)C3CCCC(C3)OC)OC; COc1cc(c(c
    c1c2ccc(s2)C#CCO)C(=O)NS(=O)(=O)[C@@H]3C
    CC[C@H](C3)OC)OC; CO[CH]1CCC[CH](C1)[S](
    =O)(=O)NC(=O)c2cc(c(OC)cc2OC)c3sc(cc3)C#
    CCO    		 5-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-2,4-dimethoxy-N-{[(1R,3R)-3-methoxycyclohexyl]sulfonyl}benzamide
    8087
    6L3
    ZINC000000391262    		 0 C11 H14 O2 InChI=1S/C11H14O2/c1-7-5-
    8(2)10(9(3)6-7)11(12)13-4
    /h5-6H,1-4H3;
    PXLABDTXHJPRRH-UHFFFAOYSA-N    		 COC(=O)c1c(C)cc(C)cc1C; Cc1c(c(cc(c1)C)C
    )C(=O)OC; Cc1cc(c(c(c1)C)C(=O)OC)C    		 methyl 2,4,6-trimethylbenzoate
    8088
    6L4
    CHEMBL3884143
    ZINC000584904829    		 1 C17 H15 Cl N6 O2 InChI=1S/C17H15ClN6O2/c1-
    3-15(25)22-13-6-4-5-7-14(
    13)26-16-12(18)9-19-17(23
    -16)21-11-8-20-24(2)10-11
    /h3-10H,1H2,2H3,(H,22,25)
    (H,19,21,23);
    QXQGHCJUTRTRLJ-UHFFFAOYSA-N    		 Cn1cc(Nc2ncc(Cl)c(Oc3ccccc3NC(=O)C=C)n2)
    cn1; Cn1cc(cn1)Nc2ncc(c(n2)Oc3ccccc3NC(=
    O)C=C)Cl    		 ~{N}-[2-[5-chloranyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;
    N-(2-((5-chloro-2-((1-methyl-1H-pyrazol-4-yl)amino)pyrimidin-4-yl)oxy)phenyl)acrylamide
    8089
    6L5
    ZINC000584904911    		 1 C20 H28 N8 O8 InChI=1S/C20H28N8O8/c21-1
    6-12-18(25-7-24-16)28(8-2
    6-12)20-14(33)13(32)15(36
    -20)19(35)23-5-3-1-2-4-10
    (29)27-9(17(22)34)6-11(30
    )31/h7-9,13-15,20,32-33H,
    1-6H2,(H2,22,34)(H,23,35)
    (H,27,29)(H,30,31)(H2,21,
    24,25)/t9-,13+,14-,15+,20
    -/m1/s1;
    WWJTVYJOLVMSCT-BRLJYLSVSA-N    		 NC(=O)[C@@H](CC(O)=O)NC(=O)CCCCCNC(=O)[C
    @H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc
    nc23; c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)
    NCCCCCC(=O)NC(CC(=O)O)C(=O)N)O)O)N; c1nc
    (c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](
    O3)C(=O)NCCCCCC(=O)N[C@H](CC(=O)O)C(=O)N
    )O)O)N; NC(=O)[CH](CC(O)=O)NC(=O)CCCCCNC
    (=O)[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(N)n
    cnc23; n1c2n(cnc2c(N)nc1)C3OC(C(=O)NCCCC
    CC(=O)NC(CC(=O)O)C(N)=O)C(C3O)O    		 (3R)-4-amino-3-{[6-({[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)hexanoyl]amino}-4-oxobutanoic acid (non-preferred name)
    8090
    6L6
    ZINC000584904746    		 2 C10 H10 O2 S2 InChI=1S/C10H10O2S2/c1-14
    -10(13)6-9(12)7-3-2-4-8(1
    1)5-7/h2-6,11-12H,1H3/b9-
    6-;
    MOMLKGNSDNGKFJ-TWGQIWQCSA-N    		 C(\O)(c1cc(ccc1)O)=C\C(=S)SC; CSC(=S)C=C
    (c1cccc(c1)O)O; CSC(=S)/C=C(/c1cccc(c1)O
    )\O; CSC(=S)\C=C(O)\c1cccc(O)c1; CSC(=S)
    C=C(O)c1cccc(O)c1    		 methyl (2Z)-3-hydroxy-3-(3-hydroxyphenyl)prop-2-ene(dithioate)
    8091
    6L7    		 4 C16 H29 N8 O5 InChI=1S/C16H26N8O5/c17-2
    -4-23(3-1-8(18)16(27)28)5
    -9-11(25)12(26)15(29-9)24
    -7-22-10-13(19)20-6-21-14
    (10)24/h6-9,11-12,15,25-2
    6H,1-5,17-18H2,(H,27,28)(
    H2,19,20,21)/p+3/t8-,9+,1
    1+,12+,15+/m0/s1;
    RPXXFSOUEYJZLT-OPYVMVOTSA-Q    		 Nc1ncnc2n(cnc12)[CH]3O[CH](C[NH+](CC[NH3
    +])CC[CH]([NH3+])C(O)=O)[CH](O)[CH]3O; N
    c1ncnc2n(cnc12)[C@@H]3O[C@H](C[NH+](CC[N
    H3+])CC[C@H]([NH3+])C(O)=O)[C@@H](O)[C@H
    ]3O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@
    H]([C@H](O3)C[NH+](CC[C@@H](C(=O)O)[NH3+
    ])CC[NH3+])O)O)N; c1nc(c2c(n1)n(cn2)C3C(
    C(C(O3)C[NH+](CCC(C(=O)O)[NH3+])CC[NH3+]
    )O)O)N    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(2-azaniumylethyl)-[(3~{S})-3-azaniumyl-4-oxidanyl-4-oxidanylidene-butyl]azanium
    8092
    6L8
    ZINC000584904912    		 3 C17 H12 F6 N6 O InChI=1S/C17H12F6N6O/c18-
    16(19,20)11-1-9(2-12(3-11
    )17(21,22)23)15-27-8-29(2
    8-15)6-13(14(24)30)10-4-2
    5-7-26-5-10/h1-5,7-8,13H,
    6H2,(H2,24,30)/t13-/m0/s1;
    WXDIWOPYNCJTLO-ZDUSSCGKSA-N    		 NC(=O)[CH](Cn1cnc(n1)c2cc(cc(c2)C(F)(F)F
    )C(F)(F)F)c3cncnc3; c3c(cc(c2ncn(CC(C(=O
    )N)c1cncnc1)n2)cc3C(F)(F)F)C(F)(F)F; c1c
    (cc(cc1C(F)(F)F)C(F)(F)F)c2ncn(n2)CC(c3c
    ncnc3)C(=O)N; c1c(cc(cc1C(F)(F)F)C(F)(F)
    F)c2ncn(n2)C[C@@H](c3cncnc3)C(=O)N; NC(=
    O)[C@@H](Cn1cnc(n1)c2cc(cc(c2)C(F)(F)F)C
    (F)(F)F)c3cncnc3    		 (2R)-3-{3-[3,5-bis(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}-2-(pyrimidin-5-yl)propanamide
    8093
    6L9    		 0 C6 H10 N2 O5 InChI=1S/C6H10N2O5/c7-3(4
    (8)9)1-2(5(10)11)6(12)13/
    h2-3H,1,7H2,(H2,8,9)(H,10
    ,11)(H,12,13)/t3-/m0/s1;
    ICRLJHQFURIQJP-VKHMYHEASA-N    		 C([C@@H](C(=O)N)N)C(C(=O)O)C(=O)O; C(C(C
    (=O)O)C(=O)O)C(C(=O)N)N; OC(C(C(=O)O)CC(
    C(=O)N)N)=O; N[CH](CC(C(O)=O)C(O)=O)C(N)
    =O; N[C@@H](CC(C(O)=O)C(O)=O)C(N)=O    		 [(2S)-2,3-diamino-3-oxopropyl]propanedioic acid
    8094
    6LA    		 11 C12 H19 N O8 InChI=1S/C12H19NO8/c1-5(1
    4)13-7-8(15)9-6(20-10(7)1
    8-3)4-19-12(2,21-9)11(16)
    17/h6-10,15H,4H2,1-3H3,(H
    ,13,14)(H,16,17)/t6-,7+,8
    -,9-,10-,12+/m1/s1;
    KCXDWSUMIHDAQQ-KFRVFMFJSA-N    		 CO[C@@H]1O[C@@H]2CO[C@@](C)(O[C@H]2[C@H]
    (O)[C@@H]1NC(C)=O)C(O)=O; CC(=O)N[C@H]1[
    C@H]([C@H]2[C@@H](CO[C@](O2)(C)C(=O)O)O[
    C@H]1OC)O; CO[CH]1O[CH]2CO[C](C)(O[CH]2[
    CH](O)[CH]1NC(C)=O)C(O)=O; CC(=O)NC2C(O)
    C1OC(C(O)=O)(C)OCC1OC2OC; CC(=O)NC1C(C2C
    (COC(O2)(C)C(=O)O)OC1OC)O    		 methyl 2-(acetylamino)-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranoside
    8095
    6LB
    CHEMBL3561880
    ZINC000020230620    		 1 C6 H13 N O InChI=1S/C6H13NO/c1-2-7-3
    -5-8-6-4-7/h2-6H2,1H3;
    HVCNXQOWACZAFN-UHFFFAOYSA-N    		 CCN1CCOCC1 4-ethylmorpholine
    8096
    6LC    		 1 C13 H18 N8 O3 InChI=1S/C13H18N8O3/c14-1
    0-7-11(19-4-18-10)21(5-20
    -7)12-9(23)8(22)6(24-12)2
    -1-3-17-13(15)16/h1-2,4-6
    ,8-9,12,22-23H,3H2,(H2,14
    ,18,19)(H4,15,16,17)/b2-1
    +/t6-,8-,9-,12-/m1/s1;
    FHVPFJNCKGYEAI-PVCWFOJLSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C=CCNC(=N)N
    )O)O)N; NC(=N)NCC=C[CH]1O[CH]([CH](O)[CH
    ]1O)n2cnc3c(N)ncnc23; C(CN/C(N)=N)=[C@H]
    C1C(O)C(O)C(O1)n2cnc3c2ncnc3N; [H]/N=C(/
    N)\NC/C=C/[C@@H]1[C@H]([C@H]([C@@H](O1)n
    2cnc3c2ncnc3N)O)O; NC(=N)NC\C=C\[C@H]1O[
    C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23    		 9-[(5E)-7-carbamimidamido-5,6,7-trideoxy-beta-D-ribo-hept-5-enofuranosyl]-9H-purin-6-amine
    8097
    6LD
    CHEMBL417007
    DB14127
    ZINC000001536201    		 2 C22 H25 N O5 InChI=1S/C22H25NO5/c1-15(
    22(27)28)13-19(23-20(24)1
    1-12-21(25)26)14-16-7-9-1
    8(10-8-16)17-5-3-2-4-6-17
    /h2-10,15,19H,11-14H2,1H3
    ,(H,23,24)(H,25,26)(H,27,
    28)/t15-,19+/m1/s1;
    DOBNVUFHFMVMDB-BEFAXECRSA-N    		 c1(ccc(CC(NC(CCC(=O)O)=O)CC(C)C(O)=O)cc1
    )c2ccccc2; C[C@H](C[C@@H](Cc1ccc(cc1)c2c
    cccc2)NC(=O)CCC(O)=O)C(O)=O; C[C@H](C[C@
    @H](Cc1ccc(cc1)c2ccccc2)NC(=O)CCC(=O)O)C
    (=O)O; C[CH](C[CH](Cc1ccc(cc1)c2ccccc2)N
    C(=O)CCC(O)=O)C(O)=O; CC(CC(Cc1ccc(cc1)c
    2ccccc2)NC(=O)CCC(=O)O)C(=O)O    		 Sacubitrilat;
    LBQ657
    8098
    6LE
    CHEMBL4586219
    ZINC000002513178    		 1 C8 H10 Cl N O InChI=1S/C8H10ClNO/c9-7-3
    -1-6(2-4-7)8(11)5-10/h1-4
    ,8,11H,5,10H2/t8-/m1/s1;
    QPHAZZJNYDEVHL-MRVPVSSYSA-N    		 NC[CH](O)c1ccc(Cl)cc1; NC[C@@H](O)c1ccc(
    Cl)cc1; c1c(ccc(c1)C(CN)O)Cl; c1cc(ccc1C
    (CN)O)Cl; c1cc(ccc1[C@@H](CN)O)Cl    		 (1S)-2-amino-1-(4-chlorophenyl)ethan-1-ol
    8099
    6LF
    CHEMBL3828009
    DB13022
    ZINC000073069242    		 3 C21 H19 Cl2 N5 O2 InChI=1S/C21H19Cl2N5O2/c1
    -13(21-17(22)10-24-11-18(
    21)23)30-15-3-5-20-16(8-1
    5)19(26-27-20)4-2-14-9-25
    -28(12-14)6-7-29/h2-5,8-1
    3,29H,6-7H2,1H3,(H,26,27)
    /b4-2+/t13-/m1/s1;
    GKJCVYLDJWTWQU-CXLRFSCWSA-N    		 CC(c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)C
    =Cc4cnn(c4)CCO; C[CH](Oc1ccc2[nH]nc(C=Cc
    3cnn(CCO)c3)c2c1)c4c(Cl)cncc4Cl; C[C@H](
    c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)/C=C
    /c4cnn(c4)CCO; C[C@@H](Oc1ccc2[nH]nc(/C=
    C/c3cnn(CCO)c3)c2c1)c4c(Cl)cncc4Cl    		 2-[4-[E-2-[5-[(1R)-1-[3,5-bis(chloranyl)pyridin-4-yl]ethoxy]-1H-indazol-3-yl]ethenyl]pyrazol-1-yl]ethanol;
    LY2874455
    8100
    6LG
    CHEMBL4297474
    DB16057    		 0 C21 H25 N4 O6 P InChI=1S/C21H25N4O6P/c1-1
    5(31-32(29,23-9-10-23)24-
    11-12-24)16-7-8-19(25(27)
    28)20(14-16)30-18-6-4-5-1
    7(13-18)21(26)22(2)3/h4-8
    ,13-15H,9-12H2,1-3H3/t15-
    /m1/s1;
    NWGZZGNICQFUHV-OAHLLOKOSA-N    		 CC(c1ccc(c(c1)Oc2cccc(c2)C(=O)N(C)C)[N+]
    (=O)[O-])OP(=O)(N3CC3)N4CC4; c3(c([N+]([
    O-])=O)ccc(C(OP(N1CC1)(N2CC2)=O)C)c3)Oc4
    cc(C(=O)N(C)C)ccc4; C[C@@H](O[P](=O)(N1C
    C1)N2CC2)c3ccc(c(Oc4cccc(c4)C(=O)N(C)C)c
    3)[N+]([O-])=O; C[CH](O[P](=O)(N1CC1)N2C
    C2)c3ccc(c(Oc4cccc(c4)C(=O)N(C)C)c3)[N+]
    ([O-])=O; C[C@H](c1ccc(c(c1)Oc2cccc(c2)C
    (=O)N(C)C)[N+](=O)[O-])OP(=O)(N3CC3)N4CC
    4    		 (1R)-1-{3-[3-(dimethylcarbamoyl)phenoxy]-4-nitrophenyl}ethyl bis[(aziridin-1-yl)]phosphinate
    8101
    6LH
    CHEMBL419
    DB06795
    ZINC000000001644    		 5 C7 H10 N2 O2 S InChI=1S/C7H10N2O2S/c8-5-
    6-1-3-7(4-2-6)12(9,10)11/
    h1-4H,5,8H2,(H2,9,10,11);
    TYMRLRRVMHJFTF-UHFFFAOYSA-N    		 c1cc(ccc1CN)S(=O)(=O)N; NCc1ccc(cc1)[S](
    N)(=O)=O; S(c1ccc(CN)cc1)(=O)(N)=O    		 4-(aminomethyl)benzene-1-sulfonamide
    8102
    6LI
    ZINC000084757201    		 1 C18 H22 Cl N5 O9 P InChI=1S/C18H21ClN5O9P/c1
    9-9-1-3-10(4-2-9)31-6-5-2
    3-8-24(15-12(23)16(27)22-
    18(20)21-15)17-14(26)13(2
    5)11(33-17)7-32-34(28,29)
    30/h1-4,8,11,13-14,17,25-
    26H,5-7H2,(H4-,20,21,22,2
    7,28,29,30)/p+1/t11-,13-,
    14-,17-/m1/s1;
    QWFXGVANFMDSMH-LSCFUAHRSA-O    		 c1cc(ccc1OCC[n+]2cn(c3c2C(=O)NC(=N3)N)[C
    @H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O
    )O)Cl; c1cc(ccc1OCC[n+]2cn(c3c2C(=O)NC(=
    N3)N)C4C(C(C(O4)COP(=O)(O)O)O)O)Cl; NC1=
    Nc2n(c[n+](CCOc3ccc(Cl)cc3)c2C(=O)N1)[CH
    ]4O[CH](CO[P](O)(O)=O)[CH](O)[CH]4O; NC1
    =Nc2n(c[n+](CCOc3ccc(Cl)cc3)c2C(=O)N1)[C
    @@H]4O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]
    4O; Clc4ccc(OCC[n+]2c1c(N=C(N)NC1=O)n(c2
    )C3OC(C(O)C3O)COP(=O)(O)O)cc4    		 7-[2-(4-chlorophenoxy)ethyl]guanosine 5'-(dihydrogen phosphate)
    8103
    6LJ    		 1 C24 H26 N4 InChI=1S/C24H26N4/c25-18-
    19-9-2-3-10-20(19)24-17-2
    3(21-11-4-5-12-22(21)27-2
    4)26-13-8-16-28-14-6-1-7-
    15-28/h2-5,9-12,17H,1,6-8
    ,13-16H2,(H,26,27);
    PBIFICWHSUFSCR-UHFFFAOYSA-N    		 c1ccc(c(c1)C#N)c2cc(c3ccccc3n2)NCCCN4CCC
    CC4; N#Cc1ccccc1c2cc(NCCCN3CCCCC3)c4cccc
    c4n2; C1CCN(CC1)CCCNc4c2c(cccc2)nc(c3ccc
    cc3C#N)c4    		 2-(4-{[3-(piperidin-1-yl)propyl]amino}quinolin-2-yl)benzonitrile
    8104
    6LK    		 1 C16 H15 Cl N4 O4 S InChI=1S/C16H15ClN4O4S/c1
    -9-12-6-10(15(22)20-26(3,
    23)24)4-5-14(12)21(19-9)1
    1-7-13(17)16(25-2)18-8-11
    /h4-8H,1-3H3,(H,20,22);
    SOMKDSWCLVBQLT-UHFFFAOYSA-N    		 c1c(cc(Cl)c(OC)n1)n2nc(C)c3cc(ccc23)C(NS
    (C)(=O)=O)=O; Cc1c2cc(ccc2n(n1)c3cc(c(nc
    3)OC)Cl)C(=O)NS(=O)(=O)C; COc1ncc(cc1Cl)
    n2nc(C)c3cc(ccc23)C(=O)N[S](C)(=O)=O    		 1-(5-chloro-6-methoxypyridin-3-yl)-3-methyl-N-(methylsulfonyl)-1H-indazole-5-carboxamide
    8105
    6LL    		 2 Mo3 O14 InChI=1S/3Mo.14O;
    VGYKEVLINQLXTN-UHFFFAOYSA-N    		 O=[Mo]12(=O)(O[Mo](=O)(=O)(=O)(O1)O2)O[M
    o](=O)(=O)(=O)(=O)=O; O=[Mo]12(=O)(=O)O[
    Mo](=O)(=O)(O1)(O2)O[Mo](=O)(=O)(=O)(=O)
    =O    		 TETRAKIS-(MU-OXO)-DECA-OXO-TRIMOLYBDENUM
    8106
    6LM
    ZINC000584904706    		 2 C15 H22 O5 InChI=1S/C15H22O5/c1-10(6
    -12(17)18)4-5-15(19)13(2)
    7-11(16)8-14(15,3)20-9-13
    /h4-5,10,19H,6-9H2,1-3H3,
    (H,17,18)/b5-4+/t10-,13-,
    14-,15+/m1/s1;
    GUHARHDZDIMRCB-UXXKCKHWSA-N    		 C[C@@H](CC(O)=O)\C=C\[C@]1(O)[C@@]2(C)CO
    [C@]1(C)CC(=O)C2; CC(CC(=O)O)C=CC1(C2(CC
    (=O)CC1(OC2)C)C)O; C[C@@H](CC(=O)O)/C=C/
    [C@@]1([C@@]2(CC(=O)C[C@]1(OC2)C)C)O; C[
    CH](CC(O)=O)C=C[C]1(O)[C]2(C)CO[C]1(C)CC
    (=O)C2; C12(COC(C)(C1([C@H]=CC(C)CC(O)=O
    )O)CC(C2)=O)C    		 (3S,4E)-5-[(1R,5R,8S)-8-hydroxy-1,5-dimethyl-3-oxo-6-oxabicyclo[3.2.1]octan-8-yl]-3-methylpent-4-enoic acid
    8107
    6LN
    ZINC000059436273    		 6 C2 H6 S2 InChI=1S/C2H6S2/c3-1-2-4/
    h3-4H,1-2H2;
    VYMPLPIFKRHAAC-UHFFFAOYSA-N    		 C(CS)S; SCCS; C(S)CS ethane-1,2-dithiol
    8108
    6LO
    CHEMBL3981139
    ZINC000033998829    		 1 C26 H27 N5 O2 InChI=1S/C26H27N5O2/c1-17
    (32)28-13-19-10-21(11-19)
    31-14-23(24-25(27)29-16-3
    0-26(24)31)20-8-5-9-22(12
    -20)33-15-18-6-3-2-4-7-18
    /h2-9,12,14,16,19,21H,10-
    11,13,15H2,1H3,(H,28,32)(
    H2,27,29,30);
    BUCAFRXFNHCHRU-UHFFFAOYSA-N    		 CC(=O)NCC1CC(C1)n2cc(c3c2ncnc3N)c4cccc(c
    4)OCc5ccccc5; CC(=O)NCC1CC(C1)n2cc(c3ccc
    c(OCc4ccccc4)c3)c5c(N)ncnc25; c12c(c(N)n
    cn1)c(cn2C3CC(C3)CNC(=O)C)c4cccc(c4)OCc5
    ccccc5    		 N-[(3-{4-amino-5-[3-(benzyloxy)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-7-yl}cyclobutyl)methyl]acetamide
    8109
    6LP
    CHEMBL584384
    ZINC000001541870    		 1 C17 H17 Cl N6 InChI=1S/C17H17ClN6/c18-1
    3-2-1-3-14(11-13)23-17-22
    -8-5-15(24-17)12-4-7-20-1
    6(10-12)21-9-6-19/h1-5,7-
    8,10-11H,6,9,19H2,(H,20,2
    1)(H,22,23,24);
    OGZKVNUWPYUXNL-UHFFFAOYSA-N    		 c1(nc(ncc1)Nc2cc(ccc2)Cl)c3cc(ncc3)NCCN;
    c1cc(cc(c1)Cl)Nc2nccc(n2)c3ccnc(c3)NCCN
    ; NCCNc1cc(ccn1)c2ccnc(Nc3cccc(Cl)c3)n2    		 N~1~-(4-{2-[(3-chlorophenyl)amino]pyrimidin-4-yl}pyridin-2-yl)ethane-1,2-diamine
    8110
    6LQ
    ZINC000098208550    		 2 C27 H33 N7 O3 S InChI=1S/C27H33N7O3S/c1-3
    2-12-14-34(15-13-32)38(36
    ,37)23-6-4-20(5-7-23)22-1
    6-24(26(28)30-17-22)27(35
    )31-25-18-29-9-8-21(25)19
    -33-10-2-3-11-33/h4-9,16-
    18H,2-3,10-15,19H2,1H3,(H
    2,28,30)(H,31,35);
    CWMNDXXSBKRROR-UHFFFAOYSA-N    		 CN1CCN(CC1)[S](=O)(=O)c2ccc(cc2)c3cnc(N)
    c(c3)C(=O)Nc4cnccc4CN5CCCC5; CN1CCN(CC1)
    S(=O)(=O)c2ccc(cc2)c3cc(c(nc3)N)C(=O)Nc4
    cnccc4CN5CCCC5; O=S(=O)(c4ccc(c3cc(C(=O)
    Nc1c(ccnc1)CN2CCCC2)c(nc3)N)cc4)N5CCN(C)
    CC5    		 2-AMINO-5-{4-[(4-METHYLPIPERAZIN-1-YL)SULFONYL]PHENYL}-N-[4-(PYRROLIDIN-1-YLMETHYL)PYRIDIN-3-YL]PYRIDINE-3-CARBOXAMIDE
    8111
    6LR
    CHEMBL276518
    DB13669
    ZINC000001699948    		 5 C4 H9 N O InChI=1S/C4H9NO/c1-3-6-4-
    2-5-1/h5H,1-4H2;
    YNAVUWVOSKDBBP-UHFFFAOYSA-N    		 N1CCOCC1; C1COCCN1 morpholine
    8112
    6LS
    CHEMBL3417102
    ZINC000299859964    		 2 C13 H26 O5 InChI=1S/C13H26O5/c1-2-3-
    4-5-6-7-17-12-8-10(15)13(
    16)11(9-14)18-12/h10-16H,
    2-9H2,1H3/t10-,11-,12+,13
    +/m1/s1;
    IRECALVMQPMJAW-NDBYEHHHSA-N    		 CCCCCCCO[CH]1C[CH](O)[CH](O)[CH](CO)O1;
    CCCCCCCOC1CC(C(C(O1)CO)O)O; CCCCCCCO[C@@
    H]1C[C@H]([C@@H]([C@H](O1)CO)O)O; CCCCCC
    CO[C@@H]1C[C@@H](O)[C@H](O)[C@@H](CO)O1    		 heptyl 2-deoxy-alpha-D-mannopyranoside;
    2-Deoxy-Heptylmannoside;
    heptyl 2-deoxy-alpha-D-mannoside;
    heptyl 2-deoxy-D-mannoside;
    heptyl 2-deoxy-mannoside
    8113
    6LT
    CHEMBL4528101
    ZINC000584904665    		 1 C28 H29 F2 N5 O2 InChI=1S/C28H29F2N5O2/c1-
    17(2)35-24(14-23(33-35)27
    (29)30)28(37)32-19-11-12-
    21(22(13-19)18-7-4-3-5-8-
    18)26-25(36)10-6-9-20-15-
    31-16-34(20)26/h3-5,7-8,1
    1-17,25-27,36H,6,9-10H2,1
    -2H3,(H,32,37)/t25-,26-/m
    0/s1;
    ANNKHJQLDMGQFM-UIOOFZCWSA-N    		 CC(C)n1c(cc(n1)C(F)F)C(=O)Nc2ccc(c(c2)c3
    ccccc3)[C@H]4[C@H](CCCc5n4cnc5)O; c21cnc
    n1C(C(CCC2)O)c3c(cc(cc3)NC(=O)c4cc(nn4C(
    C)C)C(F)F)c5ccccc5; CC(C)n1nc(cc1C(=O)Nc
    2ccc([CH]3[CH](O)CCCc4cncn34)c(c2)c5cccc
    c5)C(F)F; CC(C)n1c(cc(n1)C(F)F)C(=O)Nc2c
    cc(c(c2)c3ccccc3)C4C(CCCc5n4cnc5)O; CC(C
    )n1nc(cc1C(=O)Nc2ccc([C@H]3[C@@H](O)CCCc
    4cncn34)c(c2)c5ccccc5)C(F)F    		 3-(difluoromethyl)-N-{6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-yl}-1-(propan-2-yl)-1H-pyrazole-5-carboxamide
    8114
    6LU
    CHEMBL1643306
    ZINC000018172548    		 2 C15 H17 N3 O3 S InChI=1S/C15H17N3O3S/c1-1
    0-7-11(2)9-13(8-10)18-15(
    19)17-12-3-5-14(6-4-12)22
    (16,20)21/h3-9H,1-2H3,(H2
    ,16,20,21)(H2,17,18,19);
    SPEYBQKWONGMOH-UHFFFAOYSA-N    		 Cc1cc(cc(c1)NC(=O)Nc2ccc(cc2)S(=O)(=O)N)
    C; Cc1cc(cc(c1)C)NC(=O)Nc2ccc(S(=O)(=O)N
    )cc2; Cc1cc(C)cc(NC(=O)Nc2ccc(cc2)[S](N)
    (=O)=O)c1    		 4-{[(3,5-dimethylphenyl)carbamoyl]amino}benzene-1-sulfonamide
    8115
    6LV
    CHEMBL3309981
    ZINC000098208551    		 1 C18 H17 N5 O2 InChI=1S/C18H17N5O2/c1-24
    -12-7-11(8-13(10-12)25-2)
    9-16-20-15-6-4-3-5-14(15)
    17-21-18(19)22-23(16)17/h
    3-8,10H,9H2,1-2H3,(H2,19,
    22);
    OOUWYRBLMZEUGI-UHFFFAOYSA-N    		 COc1cc(cc(c1)OC)Cc2nc3ccccc3c4n2nc(n4)N;
    COc1cc(Cc2nc3ccccc3c4nc(N)nn24)cc(OC)c1
    ; n1c(n3nc(nc3c2c1cccc2)N)Cc4cc(OC)cc(OC
    )c4    		 5-(3,5-dimethoxybenzyl)[1,2,4]triazolo[1,5-c]quinazolin-2-amine
    8116
    6LW
    CHEMBL5177392    		 3 C5 H9 N O5 InChI=1S/C5H9NO5/c7-1-2-3
    (8)4(9)5(6-10)11-2/h2-4,7
    -10H,1H2/b6-5-/t2-,3-,4+/
    m0/s1;
    AVHYWFZJLLOYOD-XXXIWBGBSA-N    		 C([C@H]1[C@@H]([C@H](/C(=N/O)/O1)O)O)O;
    C(C1C(C(C(=NO)O1)O)O)O; OC[CH]1OC(=NO)[C
    H](O)[CH]1O; OC[C@@H]1OC(=N\O)/[C@H](O)[
    C@H]1O    		 (Z)-L-Arabinonhydroximo-1,4-lactone;
    (2~{Z},3~{R},4~{R},5~{S})-2-hydroxyimino-5-(hydroxymethyl)oxolane-3,4-diol
    8117
    6LX
    CHEMBL2325429
    DB05546
    ZINC000034039290    		 3 C31 H33 Cl N2 O3 InChI=1S/C31H33ClN2O3/c1-
    20(2)28(34(17-7-16-33)31(
    36)23-12-10-21(3)11-13-23
    )30-26(18-22-8-5-4-6-9-22
    )29(35)25-15-14-24(32)19-
    27(25)37-30/h4-6,8-15,19-
    20,28H,7,16-18,33H2,1-3H3
    /t28-/m1/s1;
    PGXYIBJJCLWJST-MUUNZHRXSA-N    		 CC(C)[CH](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(C
    c3ccccc3)C(=O)c4ccc(Cl)cc4O2; O=C(c1ccc(
    cc1)C)N(CCCN)C(C=3Oc2cc(Cl)ccc2C(=O)C=3C
    c4ccccc4)C(C)C; Cc1ccc(cc1)C(=O)N(CCCN)[
    C@@H](C2=C(C(=O)c3ccc(cc3O2)Cl)Cc4ccccc4
    )C(C)C; Cc1ccc(cc1)C(=O)N(CCCN)C(C2=C(C(
    =O)c3ccc(cc3O2)Cl)Cc4ccccc4)C(C)C; CC(C)
    [C@@H](N(CCCN)C(=O)c1ccc(C)cc1)C2=C(Cc3c
    cccc3)C(=O)c4ccc(Cl)cc4O2    		 N-(3-aminopropyl)-N-[(1R)-1-(3-benzyl-7-chloro-4-oxo-4H-chromen-2-yl)-2-methylpropyl]-4-methylbenzamide
    8118
    6LY
    ZINC000012336308    		 2 C8 H10 Br N O InChI=1S/C8H10BrNO/c9-7-3
    -1-6(2-4-7)8(11)5-10/h1-4
    ,8,11H,5,10H2/t8-/m1/s1;
    RETMUAMXYIIWAQ-MRVPVSSYSA-N    		 NC[CH](O)c1ccc(Br)cc1; c1cc(ccc1Br)C(CN)
    O; c1cc(ccc1C(CN)O)Br; c1cc(ccc1[C@@H](C
    N)O)Br; NC[C@@H](O)c1ccc(Br)cc1    		 (1S)-2-amino-1-(4-bromophenyl)ethan-1-ol
    8119
    6LZ
    ZINC000053278227    		 1 C8 H8 F N O InChI=1S/C8H8FNO/c9-7-3-1
    -6(2-4-7)8(11)5-10/h1-4H,
    5,10H2;
    HLYXSMQJWZMANE-UHFFFAOYSA-N    		 NCC(=O)c1ccc(F)cc1; c1c(F)ccc(c1)C(=O)CN
    ; c1cc(ccc1C(=O)CN)F    		 2-amino-1-(4-fluorophenyl)ethan-1-one
    8120
    6M0    		 0 H16 Mo6 O26 InChI=1S/6Mo.2O2.16H2O.6O
    /c;;;;;;2*1-2;;;;;;;;;;;;
    ;;;;;;;;;;/h;;;;;;;;16*1H
    2;;;;;;/q+1;2*+3;2*+4;+5;
    2*-2;;;;;;;;;;;;;;;;;;;;;
    ;/p-16;
    DEGKPRAGDPFTOO-UHFFFAOYSA-A    		 O[Mo]1O[Mo](O)(O)(O)(O[Mo](O)(O)(O)O)O[M
    o](O)(O)(O)(O1)O[Mo]2(O)(O)(OO2)O[Mo]3(O
    )(O)(O)OO3; O[Mo]1O[Mo](O[Mo](O1)(O)(O)(
    O)O[Mo]2(OO2)(O)(O)O[Mo]3(OO3)(O)(O)O)(O
    )(O)(O)O[Mo](O)(O)(O)O    		 MO(6)-O(26) Cluster
    8121
    6M1
    ZINC000000164443    		 4 C8 H9 N O2 InChI=1S/C8H9NO2/c1-5-3-2
    -4-6(9)7(5)8(10)11/h2-4H,
    9H2,1H3,(H,10,11);
    XHYVBIXKORFHFM-UHFFFAOYSA-N    		 Cc1cccc(c1C(=O)O)N; Cc1cccc(N)c1C(O)=O;
    O=C(O)c1c(cccc1N)C    		 2-amino-6-methylbenzoic acid
    8122
    6M3
    ZINC000584904697    		 1 C21 H18 Cl N3 O InChI=1S/C21H18ClN3O/c22-
    19-6-2-1-5-16(19)18-10-14
    (11-23)8-9-17(18)21-20(26
    )7-3-4-15-12-24-13-25(15)
    21/h1-2,5-6,8-10,12-13,20
    -21,26H,3-4,7H2/t20-,21-/
    m0/s1;
    FKEZMHCTDJKGQH-SFTDATJTSA-N    		 O[C@H]1CCCc2cncn2[C@H]1c3ccc(cc3c4ccccc4
    Cl)C#N; c1ccc(c(c1)c2cc(ccc2C3C(CCCc4n3c
    nc4)O)C#N)Cl; c1ccc(c(c1)c2cc(ccc2[C@H]3
    [C@H](CCCc4n3cnc4)O)C#N)Cl; c21cncn1C(C(
    CCC2)O)c3c(cc(C#N)cc3)c4c(Cl)cccc4; O[CH
    ]1CCCc2cncn2[CH]1c3ccc(cc3c4ccccc4Cl)C#N    		 2'-chloro-6-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-imidazo[1,5-a]azepin-5-yl][1,1'-biphenyl]-3-carbonitrile
    8123
    6M4    		 5 C7 H8 B O3 InChI=1S/C7H8BO3/c9-8(10)
    7-4-2-1-3-6(7)5-11-8/h1-4
    ,9-10H,5H2/q-1;
    LFYLOXDIRWAWMG-UHFFFAOYSA-N    		 O[B-]1(O)OCc2ccccc12; [B-]1(c2ccccc2CO1)
    (O)O; c1c2c(ccc1)[B+](OC2)(O)O    		 1,1-dihydroxy-1,3-dihydro-2,1-benzoxaborol-1-ium
    8124
    6M5
    CHEMBL2326941
    ZINC000026569007    		 7 C33 H40 N6 O4 InChI=1S/C33H40N6O4/c1-41
    -29-19-16-24(31-27-12-6-7
    -13-28(27)33(40)39(36-31)
    25-10-4-2-3-5-11-25)22-30
    (29)43-21-9-8-20-42-26-17
    -14-23(15-18-26)32-34-37-
    38-35-32/h6-7,14-19,22,25
    ,27-28H,2-5,8-13,20-21H2,
    1H3,(H,34,35,37,38)/t27-,
    28+/m0/s1;
    DNDNLFXKQSTINI-WUFINQPMSA-N    		 COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4
    =NN(C5CCCCCC5)C(=O)[C@@H]6CC=CC[C@H]46;
    COc1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4
    =NN(C5CCCCCC5)C(=O)[CH]6CC=CC[CH]46; COc
    1ccc(cc1OCCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN
    (C(=O)C5C4CC=CC5)C6CCCCCC6; COc1ccc(cc1O
    CCCCOc2ccc(cc2)c3[nH]nnn3)C4=NN(C(=O)[C@
    H]5[C@@H]4CC=CC5)C6CCCCCC6    		 (4~{a}~{S},8~{a}~{R})-2-cycloheptyl-4-[4-methoxy-3-[4-[4-(1~{H}-1,2,3,4-tetrazol-5-yl)phenoxy]butoxy]phenyl]-4~{a},5,8,8~{a}-tetrahydrophthalazin-1-one
    8125
    6M6
    ZINC000033995528    		 0 C12 H16 N2 O2 S2 InChI=1S/C12H16N2O2S2/c13
    -10(11(15)16)8-18-12(17)1
    4-7-6-9-4-2-1-3-5-9/h1-5,
    10H,6-8,13H2,(H,14,17)(H,
    15,16)/t10-/m0/s1;
    FWNOABWJBHBVKJ-JTQLQIEISA-N    		 N[CH](CSC(=S)NCCc1ccccc1)C(O)=O; c1ccc(c
    c1)CCNC(=S)SC[C@@H](C(=O)O)N; S(C(NCCc1c
    cccc1)=S)CC(C(O)=O)N; c1ccc(cc1)CCNC(=S)
    SCC(C(=O)O)N; N[C@@H](CSC(=S)NCCc1ccccc1
    )C(O)=O    		 S-[(2-phenylethyl)carbamothioyl]-L-cysteine
    8126
    6M8
    CHEMBL3736583
    ZINC000263621067    		 2 C20 H23 N3 O InChI=1S/C20H23N3O/c1-23(
    2)11-10-15-4-3-5-18(12-15
    )24-14-16-6-7-17-8-9-20(2
    1)22-19(17)13-16/h3-9,12-
    13H,10-11,14H2,1-2H3,(H2,
    21,22);
    TTZAIJYOUAIUID-UHFFFAOYSA-N    		 CN(C)CCc1cccc(OCc2ccc3ccc(N)nc3c2)c1; CN
    (C)CCc1cccc(c1)OCc2ccc3ccc(nc3c2)N    		 7-[[3-[2-(dimethylamino)ethyl]phenoxy]methyl]quinolin-2-amine
    8127
    6M9
    CHEMBL378506
    ZINC000169747151    		 2 C7 H7 B O2 InChI=1S/C7H7BO2/c9-8-7-4
    -2-1-3-6(7)5-10-8/h1-4,9H
    ,5H2;
    XOQABDOICLHPIS-UHFFFAOYSA-N    		 c21B(OCc1cccc2)O; OB1OCc2ccccc12; B1(c2c
    cccc2CO1)O    		 2,1-benzoxaborol-1(3H)-ol
    8128
    6MA    		 4 C11 H16 N5 O6 P InChI=1S/C11H16N5O6P/c1-1
    2-10-9-11(14-4-13-10)16(5
    -15-9)8-2-6(17)7(22-8)3-2
    1-23(18,19)20/h4-8,17H,2-
    3H2,1H3,(H,12,13,14)(H2,1
    8,19,20)/t6-,7+,8+/m0/s1;
    MGKYNCZAQIZDCV-XLPZGREQSA-N    		 CNc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O
    )O; CNc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](C
    O[P](O)(O)=O)O3; CNc1c2c(ncn1)n(cn2)[C@H
    ]3C[C@@H]([C@H](O3)COP(=O)(O)O)O; CNc1nc
    nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O
    )(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncnc1
    2)NC)CC3O    		 N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
    8129
    6MB
    CHEMBL3828532
    ZINC000584904730    		 5 C18 H18 N8 O4 S InChI=1S/C18H18N8O4S/c1-9
    -10(2)25-30-17(9)26-31(28
    ,29)13-5-3-11(4-6-13)20-7
    -12-8-21-15-14(22-12)16(2
    7)24-18(19)23-15/h3-6,8,2
    0,26H,7H2,1-2H3,(H3,19,21
    ,23,24,27);
    JJZFSJXETRBCPR-UHFFFAOYSA-N    		 Cc1noc(N[S](=O)(=O)c2ccc(NCc3cnc4N=C(N)N
    C(=O)c4n3)cc2)c1C; c12nc(cnc1N=C(NC2=O)N
    )CNc3ccc(cc3)S(Nc4onc(c4C)C)(=O)=O; Cc1c
    (noc1NS(=O)(=O)c2ccc(cc2)NCc3cnc4c(n3)C(
    =O)NC(=N4)N)C    		 4-{[(2-amino-4-oxo-3,4-dihydropteridin-6-yl)methyl]amino}-N-(3,4-dimethyl-1,2-oxazol-5-yl)benzene-1-sulfonamide
    8130
    6MC    		 0 C11 H16 N5 O6 P InChI=1S/C11H16N5O6P/c1-1
    2-10-9-11(14-4-13-10)16(5
    -15-9)8-2-6(17)7(22-8)3-2
    1-23(18,19)20/h4-8,17H,2-
    3H2,1H3,(H,12,13,14)(H2,1
    8,19,20)/t6-,7+,8+/m0/s1;
    MGKYNCZAQIZDCV-XLPZGREQSA-N    		 CNc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O
    )O; CNc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](C
    O[P](O)(O)=O)O3; CNc1c2c(ncn1)n(cn2)[C@H
    ]3C[C@@H]([C@H](O3)COP(=O)(O)O)O; CNc1nc
    nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O
    )(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncnc1
    2)NC)CC3O    		 CIS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
    8131
    6MD
    CHEMBL383144
    ZINC000004245632    		 14 C11 H15 N5 O4 InChI=1S/C11H15N5O4/c1-12
    -9-6-10(14-3-13-9)16(4-15
    -6)11-8(19)7(18)5(2-17)20
    -11/h3-5,7-8,11,17-19H,2H
    2,1H3,(H,12,13,14)/t5-,7-
    ,8-,11-/m1/s1;
    VQAYFKKCNSOZKM-IOSLPCCCSA-N    		 n2c1c(ncnc1n(c2)C3OC(C(O)C3O)CO)NC; CNc1
    ncnc2n(cnc12)[C@@H]3O[C@H](CO)[C@@H](O)[
    C@H]3O; CNc1c2c(ncn1)n(cn2)C3C(C(C(O3)CO
    )O)O; CNc1c2c(ncn1)n(cn2)[C@H]3[C@@H]([C
    @@H]([C@H](O3)CO)O)O; CNc1ncnc2n(cnc12)[
    CH]3O[CH](CO)[CH](O)[CH]3O    		 N-methyladenosine
    8132
    6ME    		 1 C9 H14 N4 InChI=1S/C9H14N4/c1-5-2-3
    -7-6(4-5)8(10)13-9(11)12-
    7/h5H,2-4H2,1H3,(H4,10,11
    ,12,13)/t5-/m0/s1;
    NQHPYDRZSXDOSD-YFKPBYRVSA-N    		 CC1CCc2c(c(nc(n2)N)N)C1; C[CH]1CCc2nc(N)
    nc(N)c2C1; C[C@H]1CCc2c(c(nc(n2)N)N)C1;
    C[C@H]1CCc2nc(N)nc(N)c2C1; n1c2c(c(nc1N)
    N)CC(CC2)C    		 (6S)-6-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine
    8133
    6MG
    ZINC000584904946    		 2 C22 H38 N3 O5 P InChI=1S/C22H38N3O5P/c1-1
    6(2)12-19(20(26)23-13-17(
    3)22(4,5)6)25-31(28,29)15
    -24-21(27)30-14-18-10-8-7
    -9-11-18/h7-11,16-17,19H,
    12-15H2,1-6H3,(H,23,26)(H
    ,24,27)(H2,25,28,29)/t17-
    ,19+/m1/s1;
    XXIXMIAOXNBYOY-MJGOQNOKSA-N    		 C(CC(C)C)(C(=O)NCC(C(C)(C)C)C)NP(=O)(CNC
    (=O)OCc1ccccc1)O; C[C@H](CNC(=O)[C@H](CC
    (C)C)NP(=O)(CNC(=O)OCc1ccccc1)O)C(C)(C)C
    ; CC(C)CC(C(=O)NCC(C)C(C)(C)C)NP(=O)(CNC
    (=O)OCc1ccccc1)O; CC(C)C[CH](N[P](O)(=O)
    CNC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)(C)C
    ; CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1cccc
    c1)C(=O)NC[C@@H](C)C(C)(C)C    		 N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2S)-2,3,3-trimethylbutyl]-L-leucinamide
    8134
    6MH
    CHEMBL3326432    		 1 C6 H7 N O S InChI=1S/C6H7NOS/c1-5-3-2
    -4-6(9)7(5)8/h2-4,8H,1H3;
    KVLOEFKBTCCASR-UHFFFAOYSA-N    		 CC1=CC=CC(=S)N1O; S=C1C=CC=C(N1O)C 1-hydroxy-6-methylpyridine-2(1H)-thione
    8135
    6MI    		 0 C12 H16 N5 O8 P InChI=1S/C12H16N5O8P/c1-4
    -11(20)17(9-8(14-4)10(19)
    16-12(13)15-9)7-2-5(18)6(
    25-7)3-24-26(21,22)23/h5-
    7,18H,2-3H2,1H3,(H2,21,22
    ,23)(H3,13,15,16,19)/t5?,
    6-,7-/m1/s1;
    ZHNPRYPLFLWMLI-JXBXZBNISA-N    		 CC1=NC2=C(NC(=NC2=O)N)N(C1=O)[C@H]3CC(C(
    O3)COP(=O)(O)O)O; CC1=NC2=C(NC(=NC2=O)N)
    N([CH]3C[CH](O)[CH](CO[P](O)(O)=O)O3)C1=
    O; CC1=NC2=C(NC(=NC2=O)N)N(C1=O)C3CC(C(O
    3)COP(=O)(O)O)O; CC1=NC2=C(NC(=NC2=O)N)N
    ([C@H]3C[C@@H](O)[C@@H](CO[P](O)(O)=O)O3
    )C1=O; O=C2N=C(N)NC=1N(C(=O)C(=NC=12)C)C
    3OC(C(O)C3)COP(=O)(O)O    		 6-METHYL-8-(2-DEOXY-RIBOFURANOSYL)ISOXANTHOPTERIDINE
    8136
    6MJ
    ZINC000013508746    		 3 C6 H12 O5 InChI=1S/C6H12O5/c1-10-6-
    5(9)4(8)3(7)2-11-6/h3-9H,
    2H2,1H3/t3-,4+,5-,6-/m1/s
    1;
    ZBDGHWFPLXXWRD-JGWLITMVSA-N    		 COC1C(C(C(CO1)O)O)O; CO[C@H]1[C@@H]([C@H
    ]([C@@H](CO1)O)O)O; COC1OCC(C(C1O)O)O; C
    O[CH]1OC[CH](O)[CH](O)[CH]1O; CO[C@@H]1O
    C[C@@H](O)[C@H](O)[C@H]1O    		 methyl beta-D-xylopyranoside;
    methyl beta-D-xyloside;
    methyl D-xyloside;
    methyl xyloside
    8137
    6MK
    CHEMBL5173876
    ZINC000263620870    		 1 C17 H15 N3 O4 InChI=1S/C17H15N3O4/c21-1
    5(6-7-16(22)23)19-20-17(2
    4)14-11-18-9-8-13(14)10-1
    2-4-2-1-3-5-12/h1-9,11H,1
    0H2,(H,19,21)(H,20,24)(H,
    22,23)/b7-6+;
    OYQFTVWCICJGMS-VOTSOKGWSA-N    		 OC(=O)C=CC(=O)NNC(=O)c1cnccc1Cc2ccccc2;
    OC(=O)\C=C\C(=O)NNC(=O)c1cnccc1Cc2ccccc2
    ; c1ccc(cc1)Cc2ccncc2C(=O)NNC(=O)/C=C/C(
    =O)O; c1ccc(cc1)Cc2ccncc2C(=O)NNC(=O)C=C
    C(=O)O; O=C(c1c(ccnc1)Cc2ccccc2)NNC(=O)\
    C=C\C(=O)O    		 (2E)-4-[N'-(4-benzyl-pyridine-3-carbonyl)-hydrazino]-4-oxo-but-2-enoic acid;
    SHF-3
    8138
    6ML    		 34 Fe4 O2 S4 InChI=1S/4Fe.2O.H2S.3S/h;
    ;;;;;1H2;;;/q;;;+1;;;;;;/
    p-1;
    DCVJTSMMUVGUAG-UHFFFAOYSA-M    		 O1[Fe](O[Fe]2S[Fe]3[S]2[Fe]1S3)[S]; S.O1
    [Fe]O[Fe]2S[Fe](S[Fe]1)S2    		 oxygen-damaged SF4
    8139
    6MM    		 1 C21 H26 N6 O6 InChI=1S/C21H26N6O6/c1-19
    (2)29-8-21(33-19)15-14(31
    -20(3,4)32-15)13(30-21)7-
    23-18-25-11-5-9-10(6-12(1
    1)26-18)24-17(22)27-16(9)
    28/h5-6,13-15H,7-8H2,1-4H
    3,(H2,23,25,26)(H3,22,24,
    27,28)/t13-,14-,15-,21+/m
    1/s1;
    SAAYEWUENSTOGT-JRMKUOIOSA-N    		 CC1(C)O[CH]2[CH](CNc3[nH]c4cc5C(=O)NC(=N
    c5cc4n3)N)O[C]6(COC(C)(C)O6)[CH]2O1; CC1
    (OC[C@]2(O1)[C@H]3[C@@H]([C@H](O2)CNc4[n
    H]c5cc6c(cc5n4)N=C(NC6=O)N)OC(O3)(C)C)C;
    C6(OCC4(OC(CNc3nc2cc1C(=O)NC(N)=Nc1cc2n
    3)C5OC(OC45)(C)C)O6)(C)C; CC1(OCC2(O1)C3
    C(C(O2)CNc4[nH]c5cc6c(cc5n4)N=C(NC6=O)N)
    OC(O3)(C)C)C; CC1(C)O[C@@H]2[C@@H](CNc3[
    nH]c4cc5C(=O)NC(=Nc5cc4n3)N)O[C@]6(COC(C
    )(C)O6)[C@@H]2O1    		 6-amino-2-({[(3a'R,4S,6'R,6a'R)-2,2,2',2'-tetramethyldihydro-3a'H-spiro[1,3-dioxolane-4,4'-furo[3,4-d][1,3]dioxol]-6'-yl]methyl}amino)-1,7-dihydro-8H-imidazo[4,5-g]quinazolin-8-one (non-preferred name)
    8140
    6MN
    ZINC000013551955    		 0 C6 H14 N O8 P InChI=1S/C6H14NO8P/c7-3-5
    (9)4(8)2(15-6(3)10)1-14-1
    6(11,12)13/h2-6,8-10H,1,7
    H2,(H2,11,12,13)/t2-,3+,4
    -,5-,6+/m1/s1;
    XHMJOUIAFHJHBW-RXRWUWDJSA-N    		 N[CH]1[CH](O)O[CH](CO[P](O)(O)=O)[CH](O)
    [CH]1O; C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)
    O; C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1
    )O)N)O)O)OP(=O)(O)O; N[C@@H]1[C@@H](O)O[
    C@H](CO[P](O)(O)=O)[C@@H](O)[C@@H]1O; O=
    P(O)(O)OCC1OC(O)C(N)C(O)C1O    		 2-amino-2-deoxy-6-O-phosphono-alpha-D-mannopyranose;
    Mannosamine-6-phosphate;
    6-O-phosphono-alpha-D-mannosamine;
    2-amino-2-deoxy-6-O-phosphono-alpha-D-mannose;
    2-amino-2-deoxy-6-O-phosphono-D-mannose;
    2-amino-2-deoxy-6-O-phosphono-mannose
    8141
    6MO    		 8 Mo InChI=1S/Mo/q+6;
    HCNGUXXTNNIKCQ-UHFFFAOYSA-N    		 [Mo+6] MOLYBDENUM(VI) ION
    8142
    6MP
    CHEMBL293405
    DB02113
    ZINC000014593164    		 7 C6 H6 N4 InChI=1S/C6H6N4/c1-4-5-6(
    9-2-7-4)10-3-8-5/h2-3H,1H
    3,(H,7,8,9,10);
    SYMHUEFSSMBHJA-UHFFFAOYSA-N    		 Cc1ncnc2nc[nH]c12; Cc1c2c(nc[nH]2)ncn1;
    n1c(c2c(nc1)ncn2)C    		 6-METHYLPURINE
    8143
    6MQ    		 1 C18 H22 N6 O5 InChI=1S/C18H22N6O5/c1-18
    (2)28-12-11(27-15(26-3)13
    (12)29-18)6-20-17-22-9-4-
    7-8(5-10(9)23-17)21-16(19
    )24-14(7)25/h4-5,11-13,15
    H,6H2,1-3H3,(H2,20,22,23)
    (H3,19,21,24,25)/t11-,12-
    ,13-,15-/m1/s1;
    DVNDKLBXQGGFSV-RGCMKSIDSA-N    		 CC1(O[C@@H]2[C@H](O[C@H]([C@@H]2O1)OC)CN
    c3[nH]c4cc5c(cc4n3)C(=O)NC(=N5)N)C; CO[C
    @@H]1O[C@H](CNc2[nH]c3cc4N=C(N)NC(=O)c4c
    c3n2)[C@H]5OC(C)(C)O[C@@H]15; COC4C5C(C(
    CNc3nc1c(cc2c(c1)N=C(NC2=O)N)n3)O4)OC(O5
    )(C)C; CC1(OC2C(OC(C2O1)OC)CNc3[nH]c4cc5
    c(cc4n3)C(=O)NC(=N5)N)C; CO[CH]1O[CH](CN
    c2[nH]c3cc4N=C(N)NC(=O)c4cc3n2)[CH]5OC(C
    )(C)O[CH]15    		 methyl 5-[(6-amino-8-oxo-7,8-dihydro-3H-imidazo[4,5-g]quinazolin-2-yl)amino]-5-deoxy-2,3-O-(1-methylethylidene)-beta-D-ribofuranoside
    8144
    6MR
    ZINC000016052325    		 2 C23 H19 I N2 O4 S InChI=1S/C23H19IN2O4S/c24
    -18-9-5-15(6-10-18)16-7-1
    1-19(12-8-16)31(29,30)26-
    22(23(27)28)13-17-14-25-2
    1-4-2-1-3-20(17)21/h1-12,
    14,22,25-26H,13H2,(H,27,2
    8)/t22-/m1/s1;
    BLBDKMAMVNXYIE-JOCHJYFZSA-N    		 OC(=O)[CH](Cc1c[nH]c2ccccc12)N[S](=O)(=O
    )c3ccc(cc3)c4ccc(I)cc4; c1ccc2c(c1)c(c[n
    H]2)CC(C(=O)O)NS(=O)(=O)c3ccc(cc3)c4ccc(
    cc4)I; c1ccc2c(c1)c(c[nH]2)C[C@H](C(=O)O
    )NS(=O)(=O)c3ccc(cc3)c4ccc(cc4)I; OC(=O)
    [C@@H](Cc1c[nH]c2ccccc12)N[S](=O)(=O)c3c
    cc(cc3)c4ccc(I)cc4; Ic1ccc(cc1)c2ccc(cc2
    )S(=O)(=O)NC(C(=O)O)Cc4c3ccccc3nc4    		 N-[(4'-IODOBIPHENYL-4-YL)SULFONYL]-D-TRYPTOPHAN
    8145
    6MS
    CHEMBL1928784
    ZINC000082150634    		 2 C11 H18 N5 O4 P InChI=1S/C11H18N5O4P/c12-
    11-14-9-8(10(17)15-11)13-
    7-16(9)5-3-1-2-4-6-21(18,
    19)20/h7H,1-6H2,(H2,18,19
    ,20)(H3,12,14,15,17);
    CULYTKHWSUTBGY-UHFFFAOYSA-N    		 c1nc2c(n1CCCCCCP(=O)(O)O)N=C(NC2=O)N; NC
    1=Nc2n(CCCCCC[P](O)(O)=O)cnc2C(=O)N1; C(
    CCCCCP(O)(=O)O)n2c1N=C(NC(=O)c1nc2)N    		 [6-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)hexyl]phosphonic acid;
    9-[7-(phosphonoheptyl]guanine
    8146
    6MT    		 0 C11 H16 N5 O6 P InChI=1/C11H16N5O6P/c1-12
    -10-9-11(14-4-13-10)16(5-
    15-9)8-2-6(17)7(22-8)3-21
    -23(18,19)20/h4-8,17H,2-3
    H2,1H3,(H,12,13,14)(H2,18
    ,19,20)/t6-,7+,8+/m0/s1/f
    /h12,18-19H;
    MGKYNCZAQIZDCV-KRXJAMNADT    		 CNc1c2c(ncn1)n(cn2)C3CC(C(O3)COP(=O)(O)O
    )O; CNc1ncnc2n(cnc12)[CH]3C[CH](O)[CH](C
    O[P](O)(O)=O)O3; CNc1c2c(ncn1)n(cn2)[C@H
    ]3C[C@@H]([C@H](O3)COP(=O)(O)O)O; CNc1nc
    nc2n(cnc12)[C@H]3C[C@H](O)[C@@H](CO[P](O
    )(O)=O)O3; O=P(O)(O)OCC3OC(n2cnc1c(ncnc1
    2)NC)CC3O    		 TRANS-N6-METHYL-DEOXY-ADENOSINE-5'-MONOPHOSPHATE
    8147
    6MU
    CHEMBL1650614
    ZINC000000162484    		 6 C5 H6 N2 O2 InChI=1S/C5H6N2O2/c1-3-2-
    4(8)7-5(9)6-3/h2H,1H3,(H2
    ,6,7,8,9);
    SHVCSCWHWMSGTE-UHFFFAOYSA-N    		 Cc1cc(O)nc(O)n1; Cc1cc(nc(n1)O)O; Oc1nc(
    O)nc(c1)C    		 6-methylpyrimidine-2,4-diol
    8148
    6MV
    CHEMBL3977725
    ZINC000584904913    		 2 C30 H23 F N4 O3 InChI=1S/C30H23FN4O3/c1-3
    0(2,38)16-10-11-19-23(14-
    16)34-27-21(28(32)36)13-1
    2-17(25(19)27)18-7-5-9-24
    (26(18)31)35-15-33-22-8-4
    -3-6-20(22)29(35)37/h3-15
    ,34,38H,1-2H3,(H2,32,36);
    WYDRUGJOWSJDHU-UHFFFAOYSA-N    		 CC(C)(c1ccc2c(c1)[nH]c3c2c(ccc3C(=O)N)c4
    cccc(c4F)N5C=Nc6ccccc6C5=O)O; CC(C)(O)c1
    ccc2c([nH]c3c(ccc(c4cccc(N5C=Nc6ccccc6C5
    =O)c4F)c23)C(N)=O)c1; c6c5c1c(c(ccc1c2cc
    cc(c2F)N4C(=O)c3c(cccc3)N=C4)C(N)=O)nc5c
    c(C(C)(C)O)c6    		 4-[2-fluoro-3-(4-oxoquinazolin-3(4H)-yl)phenyl]-7-(2-hydroxypropan-2-yl)-9H-carbazole-1-carboxamide
    8149
    6MW
    ZINC000008450255    		 1 C9 H10 N2 O2 S InChI=1S/C9H10N2O2S/c12-9
    (13)7-5-14-8(11-7)6-1-3-1
    0-4-2-6/h1-4,7-8,11H,5H2,
    (H,12,13)/t7-,8+/m1/s1;
    IYYUJCKJSSPXQQ-SFYZADRCSA-N    		 OC(=O)[CH]1CS[CH](N1)c2ccncc2; c1cnccc1[
    C@H]2N[C@H](CS2)C(=O)O; OC(=O)[C@H]1CS[C
    @H](N1)c2ccncc2; c1cnccc1C2NC(CS2)C(=O)O
    ; c1c(ccnc1)C2SCC(C(O)=O)N2    		 (2S,4S)-2-(pyridin-4-yl)-1,3-thiazolidine-4-carboxylic acid
    8150
    6MX    		 1 C28 H39 N3 O4 S InChI=1S/C28H39N3O4S/c32-
    24(33)12-17-8-9-31(16-17)
    23-7-6-22(27(29-23)36-21-
    4-2-1-3-5-21)26(34)30-25-
    19-10-18-11-20(25)15-28(3
    5,13-18)14-19/h6-7,17-21,
    25,35H,1-5,8-16H2,(H,30,3
    4)(H,32,33)/t17-,18-,19-,
    20+,25-,28-/m1/s1;
    IYMNIQIFFGLPGI-MYDIHDSKSA-N    		 c1cc(nc(c1C(=O)NC2[C@@H]3CC4C[C@H]2CC(C3
    )(C4)O)SC5CCCCC5)N6CC[C@@H](C6)CC(=O)O;
    OC(=O)C[C@H]1CCN(C1)c2ccc(C(=O)N[C@H]3[C
    @H]4CC5C[C@@H]3CC(O)(C5)C4)c(SC6CCCCC6)n
    2; c1cc(nc(c1C(=O)NC2C3CC4CC2CC(C4)(C3)O
    )SC5CCCCC5)N6CCC(C6)CC(=O)O; OC(=O)C[CH]
    1CCN(C1)c2ccc(C(=O)N[CH]3[CH]4CC5C[CH]3C
    C(O)(C5)C4)c(SC6CCCCC6)n2    		 2-[(3~{R})-1-[6-cyclohexylsulfanyl-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]pyrrolidin-3-yl]ethanoic acid
    8151
    6MY
    CHEMBL3770514
    ZINC000207209113    		 1 C15 H18 N2 O5 InChI=1S/C15H18N2O5/c18-7
    -10-11(19)12(20)13(21)14(
    22-10)15-16-6-9(17-15)8-4
    -2-1-3-5-8/h1-6,10-14,18-
    21H,7H2,(H,16,17)/t10-,11
    -,12+,13-,14-/m1/s1;
    QJGQTBOHSOZKLJ-RKQHYHRCSA-N    		 OC[CH]1O[CH]([CH](O)[CH](O)[CH]1O)c2[nH]
    c(cn2)c3ccccc3; c1(ccccc1)c3nc(C2OC(CO)C
    (O)C(C2O)O)nc3; OC[C@H]1O[C@H]([C@H](O)[
    C@@H](O)[C@@H]1O)c2[nH]c(cn2)c3ccccc3; c
    1ccc(cc1)c2cnc([nH]2)[C@H]3[C@@H]([C@H](
    [C@@H]([C@H](O3)CO)O)O)O; c1ccc(cc1)c2cn
    c([nH]2)C3C(C(C(C(O3)CO)O)O)O    		 (1S)-1,5-anhydro-1-(5-phenyl-1H-imidazol-2-yl)-D-glucitol
    8152
    6MZ
    CHEMBL1230507
    ZINC000013516496    		 3 C11 H16 N5 O7 P InChI=1S/C11H16N5O7P/c1-1
    2-9-6-10(14-3-13-9)16(4-1
    5-6)11-8(18)7(17)5(23-11)
    2-22-24(19,20)21/h3-5,7-8
    ,11,17-18H,2H2,1H3,(H,12,
    13,14)(H2,19,20,21)/t5-,7
    -,8-,11-/m1/s1;
    WETVNPRPZIYMAC-IOSLPCCCSA-N    		 CNc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=
    O)[CH](O)[CH]3O; CNc1c2c(ncn1)n(cn2)C3C(
    C(C(O3)COP(=O)(O)O)O)O; CNc1ncnc2n(cnc12
    )[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C
    @H]3O; c1nc2c(c(n1)NC)ncn2C3OC(COP(O)(=O
    )O)C(C3O)O; CNc1c2c(ncn1)n(cn2)[C@H]3[C@
    @H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O    		 N6-METHYLADENOSINE-5'-MONOPHOSPHATE
    8153
    6N0
    CHEMBL4465514
    ZINC000230471956    		 2 C18 H16 F2 N2 O3 S InChI=1S/C18H16F2N2O3S/c1
    9-18(20)7-9-22(10-8-18)17
    (23)21-12-5-6-16-14(11-12
    )13-3-1-2-4-15(13)26(16,2
    4)25/h1-6,11H,7-10H2,(H,2
    1,23);
    CHISZLOVTPVOGH-UHFFFAOYSA-N    		 c1ccc2c(c1)-c3cc(ccc3S2(=O)=O)NC(=O)N4CC
    C(CC4)(F)F; FC1(F)CCN(CC1)C(=O)Nc2ccc3c(
    c2)c4ccccc4[S]3(=O)=O    		 N-(5,5-dioxodibenzothiophen-2-yl)-4,4-difluoro-piperidine-1-carboxamide
    8154
    6N1
    CHEMBL4642133    		 1 C14 H20 N6 O2 InChI=1S/C14H20N6O2/c15-1
    9-13(21)10-1-2-11-12(9-10
    )18-14(17-11)16-3-4-20-5-
    7-22-8-6-20/h1-2,9H,3-8,1
    5H2,(H,19,21)(H2,16,17,18
    );
    IGHUHXQGMJQAFS-UHFFFAOYSA-N    		 c3(C(=O)NN)ccc1c(nc(n1)NCCN2CCOCC2)c3; c
    1cc2c(cc1C(=O)NN)[nH]c(n2)NCCN3CCOCC3; N
    NC(=O)c1ccc2nc(NCCN3CCOCC3)[nH]c2c1    		 2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carbohydrazide
    8155
    6N2
    CHEMBL4637521    		 1 C14 H21 N7 O InChI=1S/C14H21N7O/c15-13
    (16)18-10-1-2-11-12(9-10)
    20-14(19-11)17-3-4-21-5-7
    -22-8-6-21/h1-2,9H,3-8H2,
    (H4,15,16,18)(H2,17,19,20
    );
    GUEKBGQUTZFSQX-UHFFFAOYSA-N    		 [H]/N=C(/N)\Nc1ccc2c(c1)nc([nH]2)NCCN3CC
    OCC3; c1cc2c(cc1NC(=N)N)nc([nH]2)NCCN3CC
    OCC3; NC(=N)Nc1ccc2[nH]c(NCCN3CCOCC3)nc2
    c1; N\C(=N)Nc3ccc2nc(NCCN1CCOCC1)nc2c3    		 N-(2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazol-5-yl)guanidine
    8156
    6N3    		 1 C27 H37 N3 O5 InChI=1S/C27H37N3O5/c1-14
    (2)5-6-35-25-18(3-4-21(28
    -25)30-12-19-20(13-30)22(
    19)26(32)33)24(31)29-23-1
    6-7-15-8-17(23)11-27(34,9
    -15)10-16/h3-4,14-17,19-2
    0,22-23,34H,5-13H2,1-2H3,
    (H,29,31)(H,32,33)/t15-,1
    6-,17+,19-,20+,22+,23-,27
    -;
    IXFGEDLOELTAGL-XVRJTNSXSA-N    		 CC(C)CCOc1c(ccc(n1)N2CC3C(C2)C3C(=O)O)C(
    =O)NC4C5CC6CC4CC(C6)(C5)O; CC(C)CCOc1nc(
    ccc1C(=O)N[CH]2[CH]3CC4C[CH]2CC(O)(C4)C3
    )N5C[CH]6[CH](C5)[CH]6C(O)=O; CC(C)CCOc1
    nc(ccc1C(=O)N[C@H]2[C@H]3CC4C[C@@H]2CC(O
    )(C4)C3)N5C[C@@H]6[C@H](C5)[C@H]6C(O)=O;
    CC(C)CCOc1c(ccc(n1)N2C[C@@H]3[C@H](C2)C
    3C(=O)O)C(=O)NC4[C@@H]5CC6C[C@H]4CC(C5)(
    C6)O    		 (1~{R},5~{S})-3-[6-(3-methylbutoxy)-5-[[(1~{R},3~{S})-5-oxidanyl-2-adamantyl]carbamoyl]pyridin-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
    8157
    6N4
    CHEMBL4561138
    ZINC000004417834    		 2 C9 H10 N2 O S InChI=1S/C9H10N2OS/c12-5-
    6-13-9-10-7-3-1-2-4-8(7)1
    1-9/h1-4,12H,5-6H2,(H,10,
    11);
    HFDPECWVRWDXHN-UHFFFAOYSA-N    		 OCCSc1[nH]c2ccccc2n1; c1ccc2c(c1)[nH]c(n
    2)SCCO    		 2-(1H-BENZIMIDAZOL-2-YLSULFANYL)ETHANOL
    8158
    6N5
    ZINC000584904836    		 20 C36 H43 N3 O6 InChI=1S/C36H43N3O6/c1-22
    (21-40)33(41)31(18-25-10-
    6-5-7-11-25)38-36(44)32(1
    9-26-14-16-28(45-4)17-15-
    26)39-34(42)24(3)37-35(43
    )30-20-27-12-8-9-13-29(27
    )23(30)2/h5-7,9-17,20,22,
    24,31-33,40-41H,8,18-19,2
    1H2,1-4H3,(H,37,43)(H,38,
    44)(H,39,42)/t22-,24+,31+
    ,32+,33+/m1/s1;
    RLIQDSPMEVUJOV-CFPFVMHBSA-N    		 COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)C2=CC
    3=CCC=CC3=C2C)C(=O)N[C@@H](Cc4ccccc4)[C@
    @H](O)[C@H](C)CO)cc1; COc1ccc(C[CH](NC(=
    O)[CH](C)NC(=O)C2=CC3=CCC=CC3=C2C)C(=O)N
    [CH](Cc4ccccc4)[CH](O)[CH](C)CO)cc1; CC1
    =C2C=CCC=C2C=C1C(=O)NC(C)C(=O)NC(Cc3ccc(
    cc3)OC)C(=O)NC(Cc4ccccc4)C(C(C)CO)O; CC1
    =C2C=CCC=C2C=C1C(=O)N[C@@H](C)C(=O)N[C@@
    H](Cc3ccc(cc3)OC)C(=O)N[C@@H](Cc4ccccc4)
    [C@H]([C@H](C)CO)O
    8159
    6N6
    CHEMBL1469977
    ZINC000002571726    		 1 C6 H5 N3 S2 InChI=1S/C6H5N3S2/c7-6-9-
    8-5(11-6)4-2-1-3-10-4/h1-
    3H,(H2,7,9);
    DADKTCVAPDOGJQ-UHFFFAOYSA-N    		 c1cc(sc1)c2nnc(s2)N; Nc1sc(nn1)c2sccc2 5-(2-thienyl)-1,3,4-thiadiazol-2-amine
    8160
    6N8
    ZINC000230472086    		 2 C20 H20 N2 O InChI=1S/C20H20N2O/c23-20
    (22-15-7-8-16-22)21-14-13
    -19(17-9-3-1-4-10-17)18-1
    1-5-2-6-12-18/h1-12,15-16
    ,19H,13-14H2,(H,21,23);
    HEHFNRQOOMVVBY-UHFFFAOYSA-N    		 O=C(NCCC(c1ccccc1)c2ccccc2)n3cccc3; c1cc
    c(cc1)C(CCNC(=O)n2cccc2)c3ccccc3    		 N-(3,3-DIPHENYLPROPYL)PYRROLIDINE-1-CARBOXAMIDE
    8161
    6N9
    CHEMBL4870365    		 2 C24 H21 F2 N3 O4 S InChI=1S/C24H21F2N3O4S/c1
    -3-10-34(31,32)29-20-9-8-
    19(25)21(22(20)26)23(30)1
    8-13-28-24-17(18)11-15(12
    -27-24)14-4-6-16(33-2)7-5
    -14/h4-9,11-13,29H,3,10H2
    ,1-2H3,(H,27,28);
    WEEVBQHRUFJEAI-UHFFFAOYSA-N    		 CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c
    2cc(cn3)c4ccc(cc4)OC)F; CCC[S](=O)(=O)Nc
    1ccc(F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4cc
    c(OC)cc4; CCCS(=O)(=O)Nc1ccc(F)c(c1F)C(=
    O)c1c[NH]c2ncc(cc21)c1ccc(OC)cc1    		 N-{2,4-difluoro-3-[5-(4-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl}propane-1-sulfonamide
    8162
    6NA
    CHEMBL14184
    ZINC000001529230    		 47 C6 H12 O2 InChI=1S/C6H12O2/c1-2-3-4
    -5-6(7)8/h2-5H2,1H3,(H,7,
    8);
    FUZZWVXGSFPDMH-UHFFFAOYSA-N    		 CCCCCC(=O)O; O=C(O)CCCCC; CCCCCC(O)=O HEXANOIC ACID
    8163
    6NB    		 4 C52 H48 F4 N6 O10 S2 InChI=1S/C52H48F4N6O10S2/
    c1-3-23-73(65,66)61-43-15
    -13-41(53)45(47(43)55)49(
    63)39-29-59-51-37(39)25-3
    3(27-57-51)31-5-9-35(10-6
    -31)71-21-19-69-17-18-70-
    20-22-72-36-11-7-32(8-12-
    36)34-26-38-40(30-60-52(3
    8)58-28-34)50(64)46-42(54
    )14-16-44(48(46)56)62-74(
    67,68)24-4-2/h5-16,25-30,
    61-62H,3-4,17-24H2,1-2H3,
    (H,57,59)(H,58,60);
    VESCTIQVMMXAQY-UHFFFAOYSA-N    		 CCCS(=O)(=O)Nc1ccc(c(c1F)C(=O)c2c[nH]c3c
    2cc(cn3)c4ccc(cc4)OCCOCCOCCOc5ccc(cc5)c6
    cc7c(c[nH]c7nc6)C(=O)c8c(ccc(c8F)NS(=O)(
    =O)CCC)F)F; c76ncc(c1ccc(cc1)OCCOCCOCCOc
    2ccc(cc2)c3cnc4ncc(c4c3)C(c5c(ccc(NS(CCC
    )(=O)=O)c5F)F)=O)cc6c(cn7)C(c8c(ccc(c8F)
    NS(CCC)(=O)=O)F)=O; CCC[S](=O)(=O)Nc1ccc
    (F)c(c1F)C(=O)c2c[nH]c3ncc(cc23)c4ccc(OC
    COCCOCCOc5ccc(cc5)c6cnc7[nH]cc(C(=O)c8c(
    F)ccc(N[S](=O)(=O)CCC)c8F)c7c6)cc4    		 N,N'-{ethane-1,2-diylbis[oxyethane-2,1-diyloxy-4,1-phenylene-1H-pyrrolo[2,3-b]pyridine-5,3-diylcarbonyl(2,4-difluoro-3,1-phenylene)]}di(propane-1-sulfonamide)
    8164
    6NC
    CHEMBL4249291    		 4 C52 H46 F4 N8 O9 S2 InChI=1S/C52H46F4N8O9S2/c
    1-3-17-74(69,70)63-41-15-
    13-39(53)45(47(41)55)49(6
    7)37-25-61-51-35(37)19-33
    (23-59-51)31-9-5-29(6-10-
    31)21-57-43(65)27-73-28-4
    4(66)58-22-30-7-11-32(12-
    8-30)34-20-36-38(26-62-52
    (36)60-24-34)50(68)46-40(
    54)14-16-42(48(46)56)64-7
    5(71,72)18-4-2/h5-16,19-2
    0,23-26,63-64H,3-4,17-18,
    21-22,27-28H2,1-2H3,(H,57
    ,65)(H,58,66)(H,59,61)(H,
    60,62);
    XUDXUMMIEQQIQT-UHFFFAOYSA-N    		 CCCS(=O)(=O)Nc1ccc(F)c(c1F)C(=O)c1c[NH]c
    2ncc(cc12)c1ccc(cc1)CNC(=O)COCC(=O)NCc1c
    cc(cc1)c1cc2c(nc1)[NH]cc2C(=O)c1c(F)ccc(
    NS(=O)(=O)CCC)c1F; CCCS(=O)(=O)Nc1ccc(c(
    c1F)C(=O)c2c[nH]c3c2cc(cn3)c4ccc(cc4)CNC
    (=O)COCC(=O)NCc5ccc(cc5)c6cc7c(c[nH]c7nc
    6)C(=O)c8c(ccc(c8F)NS(=O)(=O)CCC)F)F; CC
    C[S](=O)(=O)Nc1ccc(F)c(c1F)C(=O)c2c[nH]c
    3ncc(cc23)c4ccc(CNC(=O)COCC(=O)NCc5ccc(c
    c5)c6cnc7[nH]cc(C(=O)c8c(F)ccc(N[S](=O)(
    =O)CCC)c8F)c7c6)cc4    		 2,2'-oxybis(N-{[4-(3-{2,6-difluoro-3-[(propane-1-sulfonyl)amino]benzoyl}-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]methyl}acetamide)
    8165
    6ND
    CHEMBL4071767
    ZINC000584904709    		 2 C18 H17 F2 N5 O3 S2 InChI=1S/C18H17F2N5O3S2/c
    1-10-16(9-24-30(27,28)13-
    3-4-14(19)15(20)5-13)22-8
    -17(25-10)18(26)23-7-12-6
    -21-11(2)29-12/h3-6,8,24H
    ,7,9H2,1-2H3,(H,23,26);
    GZXSPNTWOSSNMG-UHFFFAOYSA-N    		 Cc1sc(CNC(=O)c2cnc(CN[S](=O)(=O)c3ccc(F)
    c(F)c3)c(C)n2)cn1; c2(c(nc(C(NCc1cnc(s1)
    C)=O)cn2)C)CNS(c3cc(c(F)cc3)F)(=O)=O; Cc
    1c(ncc(n1)C(=O)NCc2cnc(s2)C)CNS(=O)(=O)c
    3ccc(c(c3)F)F    		 5-({[(3,4-difluorophenyl)sulfonyl]amino}methyl)-6-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]pyrazine-2-carboxamide
    8166
    6NE
    CHEMBL3770455
    ZINC000207209180    		 1 C19 H20 N2 O5 InChI=1S/C19H20N2O5/c22-9
    -14-15(23)16(24)17(25)18(
    26-14)19-20-8-13(21-19)12
    -6-5-10-3-1-2-4-11(10)7-1
    2/h1-8,14-18,22-25H,9H2,(
    H,20,21)/t14-,15-,16+,17-
    ,18-/m1/s1;
    AXGMUNPLTDCCLX-UYTYNIKBSA-N    		 c2(cc1ccccc1cc2)c4nc(C3OC(CO)C(O)C(C3O)O
    )nc4; c1ccc2cc(ccc2c1)c3cnc([nH]3)C4C(C(
    C(C(O4)CO)O)O)O; c1ccc2cc(ccc2c1)c3cnc([
    nH]3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)
    CO)O)O)O; OC[CH]1O[CH]([CH](O)[CH](O)[CH
    ]1O)c2[nH]c(cn2)c3ccc4ccccc4c3; OC[C@H]1
    O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c2[nH]c
    (cn2)c3ccc4ccccc4c3    		 (1S)-1,5-anhydro-1-[5-(naphthalen-2-yl)-1H-imidazol-2-yl]-D-glucitol
    8167
    6NF
    ZINC000230472026    		 1 C15 H20 N4 InChI=1S/C15H20N4/c1-2-4-
    12(5-3-1)11-17-15-10-14(1
    8-19-15)13-6-8-16-9-7-13/
    h6-10,12H,1-5,11H2,(H2,17
    ,18,19);
    PAVOZTULRSGNJC-UHFFFAOYSA-N    		 c1cnccc1c2cc(n[nH]2)NCC3CCCCC3; C1CCC(CC
    1)CNc2cc([nH]n2)c3ccncc3    		 N-(CYCLOHEXYLMETHYL)-3-(4-PYRIDYL)-1H-PYRAZOL-5-AMINE
    8168
    6NG
    ZINC000584904944    		 2 C22 H38 N3 O5 P InChI=1S/C22H38N3O5P/c1-1
    6(2)12-19(20(26)23-13-17(
    3)22(4,5)6)25-31(28,29)15
    -24-21(27)30-14-18-10-8-7
    -9-11-18/h7-11,16-17,19H,
    12-15H2,1-6H3,(H,23,26)(H
    ,24,27)(H2,25,28,29)/t17-
    ,19-/m0/s1;
    XXIXMIAOXNBYOY-HKUYNNGSSA-N    		 c1ccccc1COC(=O)NCP(NC(C(NCC(C)C(C)(C)C)=
    O)CC(C)C)(=O)O; C[C@@H](CNC(=O)[C@H](CC(
    C)C)NP(=O)(CNC(=O)OCc1ccccc1)O)C(C)(C)C;
    CC(C)CC(C(=O)NCC(C)C(C)(C)C)NP(=O)(CNC(
    =O)OCc1ccccc1)O; CC(C)C[CH](N[P](O)(=O)C
    NC(=O)OCc1ccccc1)C(=O)NC[CH](C)C(C)(C)C;
    CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc
    1)C(=O)NC[C@H](C)C(C)(C)C    		 N~2~-[(R)-({[(benzyloxy)carbonyl]amino}methyl)(hydroxy)phosphoryl]-N-[(2R)-2,3,3-trimethylbutyl]-L-leucinamide
    8169
    6NH
    CHEMBL204997
    DB07207
    ZINC000016052038    		 2 C17 H14 N6 O InChI=1S/C17H14N6O/c18-16
    (19)10-6-7-11-12(8-10)21-
    17(20-11)14-15(24)13(22-2
    3-14)9-4-2-1-3-5-9/h1-8,2
    4H,(H3,18,19)(H,20,21)(H,
    22,23);
    CKSIVONWCYACAP-UHFFFAOYSA-N    		 [N@H]=C(N)c1ccc2nc(nc2c1)c4nnc(c3ccccc3)
    c4O; [H]N=C(c1ccc2c(c1)nc([nH]2)c3c(c([n
    H]n3)c4ccccc4)O)N; [H]/N=C(\c1ccc2c(c1)n
    c([nH]2)c3c(c([nH]n3)c4ccccc4)O)/N; NC(=
    N)c1ccc2[nH]c(nc2c1)c3n[nH]c(c3O)c4ccccc
    4    		 2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE
    8170
    6NI
    CHEMBL54277
    DB03100
    ZINC000004127238    		 5 C7 H5 N3 O2 InChI=1S/C7H5N3O2/c11-10(
    12)6-2-1-5-4-8-9-7(5)3-6/
    h1-4H,(H,8,9);
    ORZRMRUXSPNQQL-UHFFFAOYSA-N    		 c1cc2cn[nH]c2cc1[N+](=O)[O-]; [O-][N+](=
    O)c1ccc2cn[nH]c2c1; [O-][N+](=O)c1ccc2c(
    c1)nnc2    		 6-NITROINDAZOLE
    8171
    6NJ
    ZINC000196864135    		 2 C15 H14 N2 InChI=1S/C15H14N2/c1-2-6-
    12(7-3-1)10-11-15-13-8-4-
    5-9-14(13)16-17-15/h1-9H,
    10-11H2,(H,16,17);
    LXISBZUPGQAOKP-UHFFFAOYSA-N    		 c1ccc(cc1)CCc2c3ccccc3[nH]n2; C(Cc1n[nH]
    c2ccccc12)c3ccccc3    		 3-(2-phenylethyl)-1H-indazole
    8172
    6NK
    CHEMBL4635368    		 1 C14 H19 N5 O2 InChI=1S/C14H19N5O2/c15-1
    3(20)10-1-2-11-12(9-10)18
    -14(17-11)16-3-4-19-5-7-2
    1-8-6-19/h1-2,9H,3-8H2,(H
    2,15,20)(H2,16,17,18);
    YAZZCCWYYDHQPD-UHFFFAOYSA-N    		 NC(=O)c1ccc2nc(NCCN3CCOCC3)[nH]c2c1; c3(
    C(=O)N)ccc1c(nc(n1)NCCN2CCOCC2)c3; c1cc2
    c(cc1C(=O)N)[nH]c(n2)NCCN3CCOCC3    		 2-{[2-(morpholin-4-yl)ethyl]amino}-1H-benzimidazole-6-carboxamide
    8173
    6NL
    ZINC000584904725    		 4 C19 H18 O6 InChI=1S/C19H18O6/c1-11(6
    -12-4-5-15(22-2)14(20)7-1
    2)18(21)13-8-16(23-3)19-1
    7(9-13)24-10-25-19/h4-9,2
    0H,10H2,1-3H3/b11-6+;
    IYAYDNORGNGYOF-IZZDOVSWSA-N    		 CC(=Cc1ccc(c(c1)O)OC)C(=O)c2cc3c(c(c2)OC
    )OCO3; C/C(=C\c1ccc(c(c1)O)OC)/C(=O)c2cc
    3c(c(c2)OC)OCO3; COc1ccc(\C=C(/C)C(=O)c2
    cc(OC)c3OCOc3c2)cc1O; COc1c(O)cc(cc1)[C@
    H]=C(C)C(=O)c2cc(c3c(c2)OCO3)OC; COc1ccc
    (C=C(C)C(=O)c2cc(OC)c3OCOc3c2)cc1O    		 (2E)-3-(3-hydroxy-4-methoxyphenyl)-1-(7-methoxy-2H-1,3-benzodioxol-5-yl)-2-methylprop-2-en-1-one
    8174
    6NM
    CHEMBL4476705
    ZINC000001502390    		 1 C15 H10 F3 N3 InChI=1S/C15H10F3N3/c16-1
    5(17,18)12-3-1-2-11(8-12)
    14-13(9-20-21-14)10-4-6-1
    9-7-5-10/h1-9H,(H,20,21);
    UZOPNNYVHHABCA-UHFFFAOYSA-N    		 c1cc(cc(c1)C(F)(F)F)c2c(cn[nH]2)c3ccncc3
    ; FC(F)(F)c1cccc(c1)c2[nH]ncc2c3ccncc3    		 4-[5-[3-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]pyridine
    8175
    6NN
    ZINC000299844507    		 1 C20 H34 N3 O5 P InChI=1S/C20H34N3O5P/c1-5
    -16(4)12-21-19(24)18(11-1
    5(2)3)23-29(26,27)14-22-2
    0(25)28-13-17-9-7-6-8-10-
    17/h6-10,15-16,18H,5,11-1
    4H2,1-4H3,(H,21,24)(H,22,
    25)(H2,23,26,27)/t16-,18+
    /m1/s1;
    BHKZMZPMRWFXJX-AEFFLSMTSA-N    		 CC[C@@H](C)CNC(=O)[C@H](CC(C)C)NP(=O)(CN
    C(=O)OCc1ccccc1)O; c1ccccc1COC(=O)NCP(=O
    )(NC(C(=O)NCC(C)CC)CC(C)C)O; CC[C@@H](C)
    CNC(=O)[C@H](CC(C)C)N[P](O)(=O)CNC(=O)OC
    c1ccccc1; CCC(C)CNC(=O)C(CC(C)C)NP(=O)(C
    NC(=O)OCc1ccccc1)O; CC[CH](C)CNC(=O)[CH]
    (CC(C)C)N[P](O)(=O)CNC(=O)OCc1ccccc1    		 P-((((benzyloxy)carbonyl)amino)methyl)-N-((S)-4-methyl-1-(((R)-2-methylbutyl)amino)-1-oxopentan- 2-yl)phosphonamidic acid
    8176
    6NO    		 1 C61 H88 Cl2 O32 InChI=1S/C61H88Cl2O32/c1-
    21(2)53(70)87-49-45-32(92
    -61(93-45)52-51(78-20-79-
    52)60(72,27(8)64)28(9)91-
    61)19-77-56(49)89-57-48(7
    6-14)39(68)44(31(83-57)18
    -73-11)88-55-40(69)47(43(
    74-12)24(5)82-55)85-34-17
    -58(10)50(26(7)81-34)94-5
    9(95-58)16-30(66)42(25(6)
    90-59)84-33-15-29(65)41(2
    3(4)80-33)86-54(71)35-22(
    3)36(62)38(67)37(63)46(35
    )75-13/h21,23-26,28-34,39
    -45,47-52,55-57,65-69,72H
    ,15-20H2,1-14H3/t23-,24-,
    25-,26-,28-,29-,30-,31-,3
    2+,33+,34+,39+,40-,41-,42
    -,43+,44-,45-,47-,48+,49-
    ,50-,51-,52-,55+,56+,57+,
    58-,59-,60+,61-/m1/s1;
    XIRGHRXBGGPPKY-GMJOKQQKSA-N    		 Cc1c(c(c(c(c1Cl)O)Cl)OC)C(=O)OC2C(OC(CC2
    O)OC3C(OC4(CC3O)OC5C(OC(CC5(O4)C)OC6C(C(
    OC(C6OC)C)OC7C(OC(C(C7O)OC)OC8C(C9C(CO8)
    OC1(O9)C2C(C(C(O1)C)(C(=O)C)O)OCO2)OC(=O
    )C(C)C)COC)O)C)C)C; COC[C@H]1O[C@@H](O[C
    @@H]2OC[C@@H]3O[C@@]4(O[C@H](C)[C@](O)([
    C@@H]5OCO[C@@H]45)C(C)=O)O[C@H]3[C@H]2OC
    (=O)C(C)C)[C@@H](OC)[C@@H](O)[C@@H]1O[C@
    @H]6O[C@H](C)[C@H](OC)[C@H](O[C@H]7C[C@@
    ]8(C)O[C@@]9(C[C@@H](O)[C@H](O[C@H]%10C[
    C@@H](O)[C@H](OC(=O)c%11c(C)c(Cl)c(O)c(C
    l)c%11OC)[C@@H](C)O%10)[C@@H](C)O9)O[C@@
    H]8[C@@H](C)O7)[C@H]6O; c1(c(c(c(c(c1Cl)
    OC)C(=O)OC%11C(CC(OC%10C(CC3(OC2(CC(OC(C
    2O3)C)OC4C(C(OC(C4OC)C)OC9C(C(C(OC6C(OC(
    C(C)C)=O)C5OC7(OC5CO6)OC(C(C8C7OCO8)(O)C
    (=O)C)C)OC9COC)OC)O)O)C)OC%10C)O)OC%11C)
    O)C)Cl)O; Cc1c(c(c(c(c1Cl)O)Cl)OC)C(=O)O
    [C@@H]2[C@H](O[C@H](C[C@H]2O)O[C@@H]3[C@
    H](O[C@]4(C[C@H]3O)O[C@@H]5[C@H](O[C@H](
    C[C@]5(O4)C)O[C@@H]6[C@H]([C@@H](O[C@@H]
    ([C@@H]6OC)C)O[C@@H]7[C@H](O[C@H]([C@H](
    [C@H]7O)OC)O[C@H]8[C@@H]([C@H]9[C@H](CO8
    )O[C@@]1(O9)[C@H]2[C@H]([C@@]([C@H](O1)C
    )(C(=O)C)O)OCO2)OC(=O)C(C)C)COC)O)C)C)C;
    COC[CH]1O[CH](O[CH]2OC[CH]3O[C]4(O[CH](
    C)[C](O)([CH]5OCO[CH]45)C(C)=O)O[CH]3[CH
    ]2OC(=O)C(C)C)[CH](OC)[CH](O)[CH]1O[CH]6
    O[CH](C)[CH](OC)[CH](O[CH]7C[C]8(C)O[C]9
    (C[CH](O)[CH](O[CH]%10C[CH](O)[CH](OC(=O
    )c%11c(C)c(Cl)c(O)c(Cl)c%11OC)[CH](C)O%1
    0)[CH](C)O9)O[CH]8[CH](C)O7)[CH]6O    		 Avilamycin
    8177
    6NP
    DB01988
    ZINC000012501440    		 1 C30 H27 N5 InChI=1S/C30H27N5/c1-2-6-
    22(7-3-1)18-27-21-35(17-1
    6-32-27)29-20-28(24-12-14
    -31-15-13-24)30(34-33-29)
    26-11-10-23-8-4-5-9-25(23
    )19-26/h1-15,19-20,27,32H
    ,16-18,21H2/t27-/m0/s1;
    WFSFNKVFXLIZIY-MHZLTWQESA-N    		 C1CN(C[CH](Cc2ccccc2)N1)c3cc(c4ccncc4)c(
    nn3)c5ccc6ccccc6c5; c1ccc(cc1)C[C@H]2C[N
    @@](CCN2)c3cc(c(nn3)c4ccc5ccccc5c4)c6ccn
    cc6; C1CN(C[C@H](Cc2ccccc2)N1)c3cc(c4ccn
    cc4)c(nn3)c5ccc6ccccc6c5; n2nc(cc(c1ccnc
    c1)c2c4cc3ccccc3cc4)N5CC(NCC5)Cc6ccccc6;
    c1ccc(cc1)CC2CN(CCN2)c3cc(c(nn3)c4ccc5c
    cccc5c4)c6ccncc6    		 6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PYRIDIN-4-YL)PYRAZINE
    8178
    6NQ    		 4 C10 H16 Br N6 O11 P3 InChI=1S/C10H16BrN6O11P3/
    c11-5-7(18)4(1-26-31(24,2
    5)28-30(22,23)16-29(19,20
    )21)27-10(5)17-3-15-6-8(1
    2)13-2-14-9(6)17/h2-5,7,1
    0,18H,1H2,(H,24,25)(H2,12
    ,13,14)(H4,16,19,20,21,22
    ,23)/t4-,5-,7-,10-/m1/s1;
    GLCRVGHVCJLAHS-QYYRPYCUSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=
    O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]
    3Br; c12c(c(N)ncn1)ncn2C3OC(COP(=O)(O)OP
    (O)(NP(O)(O)=O)=O)C(C3Br)O; c1nc(c2c(n1)
    n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=
    O)(O)OP(=O)(NP(=O)(O)O)O)O)Br)N; Nc1ncnc
    2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(
    =O)N[P](O)(O)=O)[CH](O)[CH]3Br; c1nc(c2c
    (n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP
    (=O)(O)O)O)O)Br)N    		 2'-Bromo-2'-deoxyadenosine 5'-[beta,gamma-imide]triphosphoric acid
    8179
    6NR
    CHEMBL4588797
    ZINC000584904932    		 3 C16 H20 N6 O5 S InChI=1S/C16H20N6O5S/c17-
    3-7-4-22(14-10(7)13(19)20
    -6-21-14)15-12(24)11(23)9
    (27-15)5-28-2-1-8(18)16(2
    5)26/h4,6,8-9,11-12,15,23
    -24H,1-2,5,18H2,(H,25,26)
    (H2,19,20,21)/t8-,9+,11+,
    12+,15+/m0/s1;
    XLTWYAYAFLGUEQ-OPYVMVOTSA-N    		 N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1
    O)n2cc(C#N)c3c(N)ncnc23)C(O)=O; c1c(c2c(
    ncnc2n1C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)N)C
    #N; N[CH](CCSC[CH]1O[CH]([CH](O)[CH]1O)n
    2cc(C#N)c3c(N)ncnc23)C(O)=O; c1c(c2c(ncn
    c2n1[C@H]3[C@@H]([C@@H]([C@H](O3)CSCC[C@
    @H](C(=O)O)N)O)O)N)C#N    		 (2~{S})-2-azanyl-4-[[(2~{S},3~{S},4~{R},5~{R})-5-(4-azanyl-5-cyano-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]butanoic acid
    8180
    6NS
    CHEMBL5283800
    ZINC000205057117    		 1 C18 H19 F2 N5 O2 InChI=1S/C18H19F2N5O2/c1-
    18(2,3)13(5-14(26)27)24-1
    7-12(20)8-23-16(25-17)11-
    7-22-15-10(11)4-9(19)6-21
    -15/h4,6-8,13H,5H2,1-3H3,
    (H,21,22)(H,26,27)(H,23,2
    4,25)/t13-/m1/s1;
    KLWQRKNCYXQRGD-CYBMUJFWSA-N    		 CC(C)(C)C(CC(=O)O)Nc1c(cnc(n1)c2c[nH]c3c
    2cc(cn3)F)F; CC(C)(C)[CH](CC(O)=O)Nc1nc(
    ncc1F)c2c[nH]c3ncc(F)cc23; CC(C)(C)[C@@H
    ](CC(=O)O)Nc1c(cnc(n1)c2c[nH]c3c2cc(cn3)
    F)F; CC(C)(C)[C@@H](CC(O)=O)Nc1nc(ncc1F)
    c2c[nH]c3ncc(F)cc23    		 (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-4,4-dimethyl-pentanoic acid
    8181
    6NT
    CHEMBL1414349
    ZINC000005425432    		 69 C6 H4 N4 O2 InChI=1S/C6H4N4O2/c11-10(
    12)4-1-2-5-6(3-4)8-9-7-5/
    h1-3H,(H,7,8,9);
    AOCDQWRMYHJTMY-UHFFFAOYSA-N    		 c1cc2c(cc1[N+](=O)[O-])[nH]nn2; [O-][N+]
    (=O)c1ccc2nn[nH]c2c1; [O-][N+](=O)c1ccc2
    nnnc2c1    		 6-NITROBENZOTRIAZOLE
    8182
    6NU    		 1 C19 H19 F2 N5 O2 InChI=1S/C19H19F2N5O2/c1-
    19(3-2-4-19)14(6-15(27)28
    )25-18-13(21)9-24-17(26-1
    8)12-8-23-16-11(12)5-10(2
    0)7-22-16/h5,7-9,14H,2-4,
    6H2,1H3,(H,22,23)(H,27,28
    )(H,24,25,26)/t14-/m1/s1;
    BEVIQKVDXVXDJA-CQSZACIVSA-N    		 CC1(CCC1)[CH](CC(O)=O)Nc2nc(ncc2F)c3c[nH
    ]c4ncc(F)cc34; CC1(CCC1)[C@@H](CC(=O)O)N
    c2c(cnc(n2)c3c[nH]c4c3cc(cn4)F)F; CC1(CC
    C1)C(CC(=O)O)Nc2c(cnc(n2)c3c[nH]c4c3cc(c
    n4)F)F; CC1(CCC1)[C@@H](CC(O)=O)Nc2nc(nc
    c2F)c3c[nH]c4ncc(F)cc34    		 (3~{R})-3-[[5-fluoranyl-2-(5-fluoranyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-(1-methylcyclobutyl)propanoic acid
    8183
    6NV
    ZINC000584904837    		 16 C36 H43 N3 O6 InChI=1S/C36H43N3O6/c1-22
    (21-40)33(41)31(18-25-10-
    6-5-7-11-25)38-36(44)32(1
    9-26-14-16-28(45-4)17-15-
    26)39-34(42)24(3)37-35(43
    )30-20-27-12-8-9-13-29(27
    )23(30)2/h5-7,9-17,20,22,
    24,31-33,40-41H,8,18-19,2
    1H2,1-4H3,(H,37,43)(H,38,
    44)(H,39,42)/t22-,24-,31+
    ,32+,33+/m1/s1;
    RLIQDSPMEVUJOV-YRIWBWMDSA-N    		 COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)C2=C
    C3=CCC=CC3=C2C)C(=O)N[C@@H](Cc4ccccc4)[C
    @@H](O)[C@H](C)CO)cc1; CC1=C2C=CCC=C2C=C
    1C(=O)N[C@H](C)C(=O)N[C@@H](Cc3ccc(cc3)O
    C)C(=O)N[C@@H](Cc4ccccc4)[C@H]([C@H](C)C
    O)O; COc1ccc(C[CH](NC(=O)[CH](C)NC(=O)C2
    =CC3=CCC=CC3=C2C)C(=O)N[CH](Cc4ccccc4)[C
    H](O)[CH](C)CO)cc1; CC1=C2C=CCC=C2C=C1C(
    =O)NC(C)C(=O)NC(Cc3ccc(cc3)OC)C(=O)NC(Cc
    4ccccc4)C(C(C)CO)O
    8184
    6NW    		 0 C11 H16 N5 O6 P S InChI=1S/C11H16N5O6PS/c1-
    20-8-7(17)5(2-21-23(18,19
    )24)22-11(8)16-4-15-6-9(1
    2)13-3-14-10(6)16/h3-5,7-
    8,11,17H,2H2,1H3,(H2,12,1
    3,14)(H2,18,19,24)/t5-,7-
    ,8-,11-/m1/s1;
    OXNLMRLCWQEYRW-IOSLPCCCSA-N    		 CO[C@@H]1[C@H](O)[C@@H](CO[P](O)(S)=O)O[
    C@H]1n2cnc3c(N)ncnc23; COC1C(C(OC1n2cnc3
    c2ncnc3N)COP(=O)(O)S)O; CO[C@@H]1[C@@H](
    [C@H](O[C@H]1n2cnc3c2ncnc3N)COP(=O)(O)S)
    O; P(S)(=O)(OCC1OC(C(C1O)OC)n2cnc3c(N)nc
    nc23)O; CO[CH]1[CH](O)[CH](CO[P](O)(S)=O
    )O[CH]1n2cnc3c(N)ncnc23    		 2'-O-methyl-5'-O-thiophosphonoadenosine
    8185
    6NX
    ZINC000000395235    		 1 C8 H16 N2 O InChI=1S/C8H16N2O/c1-9-8(
    11)10-7-5-3-2-4-6-7/h7H,2
    -6H2,1H3,(H2,9,10,11);
    YKLDLMXTBHWMPV-UHFFFAOYSA-N    		 CNC(=O)NC1CCCCC1 1-CYCLOHEXYL-3-METHYL-UREA
    8186
    6NY    		 0 C17 H20 N2 O4 InChI=1S/C17H20N2O4/c1-11
    (20)12-7-8-15(18-22)16(10
    -12)23-14-6-4-5-13(9-14)1
    7(21)19(2)3/h4-11,18,20,2
    2H,1-3H3/t11-/m0/s1;
    YIOUWEBZKIOOOI-NSHDSACASA-N    		 CC(c1ccc(c(c1)Oc2cccc(c2)C(=O)N(C)C)NO)O
    ; C[C@H](O)c1ccc(NO)c(Oc2cccc(c2)C(=O)N(
    C)C)c1; C[CH](O)c1ccc(NO)c(Oc2cccc(c2)C(
    =O)N(C)C)c1; C[C@@H](c1ccc(c(c1)Oc2cccc(
    c2)C(=O)N(C)C)NO)O; O=C(N(C)C)c2cc(Oc1cc
    (C(C)O)ccc1NO)ccc2    		 3-{2-(hydroxyamino)-5-[(1S)-1-hydroxyethyl]phenoxy}-N,N-dimethylbenzamide
    8187
    6NZ
    CHEMBL4435068
    ZINC000230473116    		 2 C14 H21 N O InChI=1S/C14H21NO/c1-2-6-
    12-9-13(10-15-14(12)16)11
    -7-4-3-5-8-11/h9-11H,2-8H
    2,1H3,(H,15,16);
    VGWMLHHFTHSIBB-UHFFFAOYSA-N    		 CCCC1=CC(=CNC1=O)C2CCCCC2 5-cyclohexyl-3-propyl-1H-pyridin-2-one
    8188
    6O0    		 3 C8 H14 Au Cl N2 InChI=1S/C8H14N2.Au.ClH/c
    1-3-4-5-10-7-6-9(2)8-10;;
    /h6-7H,3-5H2,1-2H3;;1H/q;
    +1;/p-1;
    VPJMTYLCIKLAAU-UHFFFAOYSA-M    		 C=1N(CCCC)C(\N(C=1)C)=[Au]\Cl; CCCCN1C=C
    N(C)C1=[Au]Cl; CCCCN1C=CN(C1=[Au]Cl)C    		 (1-butyl-3-methyl-1,3-dihydro-2H-imidazol-2-ylidene)(chloro)gold
    8189
    6O1    		 2 C70 H97 Cl2 N O38 InChI=1S/C70H97Cl2NO38/c1
    -24-15-31(74)16-32(75)40(
    24)61(82)100-36-22-94-70(
    60-53(36)92-23-93-60)108-
    37-21-91-63(46(79)52(37)1
    09-70)106-65-56(89-13)45(
    78)51(35(101-65)20-86-10)
    104-64-47(80)55(50(87-11)
    27(4)97-64)105-66-57(81)6
    8(9)59(30(7)98-66)110-69(
    111-68)18-33(76)48(28(5)1
    07-69)102-38-17-34(99-39-
    19-67(8,73(84)85)58(90-14
    )29(6)96-39)49(26(3)95-38
    )103-62(83)41-25(2)42(71)
    44(77)43(72)54(41)88-12/h
    15-16,26-30,33-39,45-53,5
    5-60,63-66,74-81H,17-23H2
    ,1-14H3/t26-,27-,28-,29?,
    30-,33-,34-,35-,36-,37+,3
    8+,39-,45+,46-,47-,48-,49
    -,50+,51-,52-,53+,55-,56+
    ,57-,58?,59-,60-,63+,64+,
    65+,66+,67-,68-,69-,70-/m
    1/s1;
    UPADRKHAIMTUCC-PPTKMMIPSA-N    		 COC[C@H]1O[C@@H](O[C@@H]2OC[C@@H]3O[C@@]
    4(OC[C@@H](OC(=O)c5c(C)cc(O)cc5O)[C@@H]6
    OCO[C@@H]46)O[C@H]3[C@H]2O)[C@@H](OC)[C@
    @H](O)[C@@H]1O[C@@H]7O[C@H](C)[C@H](OC)[
    C@H](O[C@@H]8O[C@H](C)[C@H]9O[C@]%10(C[C
    @@H](O)[C@H](O[C@H]%11C[C@@H](O[C@@H]%12
    C[C@](C)([C@H](OC)[C@H](C)O%12)[N+]([O-]
    )=O)[C@H](OC(=O)c%13c(C)c(Cl)c(O)c(Cl)c%
    13OC)[C@@H](C)O%11)[C@@H](C)O%10)O[C@]9(
    C)[C@@H]8O)[C@H]7O; Cc1cc(cc(c1C(=O)O[C@
    @H]2CO[C@]3([C@H]4[C@H]2OCO4)O[C@H]5CO[C
    @H]([C@@H]([C@@H]5O3)O)O[C@H]6[C@H]([C@H
    ]([C@@H]([C@H](O6)COC)O[C@H]7[C@@H]([C@H
    ]([C@H]([C@H](O7)C)OC)O[C@H]8[C@H]([C@@]
    9([C@@H]([C@H](O8)C)O[C@@]1(O9)C[C@H]([C
    @@H]([C@H](O1)C)O[C@H]1C[C@H]([C@@H]([C@
    H](O1)C)OC(=O)c1c(c(c(c(c1OC)Cl)O)Cl)C)O
    [C@@H]1C[C@@](C(C(O1)C)OC)(C)[N+](=O)[O-
    ])O)C)O)O)O)OC)O)O; COC[CH]1O[CH](O[CH]2
    OC[CH]3O[C]4(OC[CH](OC(=O)c5c(C)cc(O)cc5
    O)[CH]6OCO[CH]46)O[CH]3[CH]2O)[CH](OC)[C
    H](O)[CH]1O[CH]7O[CH](C)[CH](OC)[CH](O[C
    H]8O[CH](C)[CH]9O[C]%10(C[CH](O)[CH](O[C
    H]%11C[CH](O[CH]%12C[C](C)([CH](OC)[CH](
    C)O%12)[N+]([O-])=O)[CH](OC(=O)c%13c(C)c
    (Cl)c(O)c(Cl)c%13OC)[CH](C)O%11)[CH](C)O
    %10)O[C]9(C)[CH]8O)[CH]7O; Cc1cc(cc(c1C(
    =O)OC2COC3(C4C2OCO4)OC5COC(C(C5O3)O)OC6C
    (C(C(C(O6)COC)OC7C(C(C(C(O7)C)OC)OC8C(C9
    (C(C(O8)C)OC1(O9)CC(C(C(O1)C)OC1CC(C(C(O
    1)C)OC(=O)c1c(c(c(c(c1OC)Cl)O)Cl)C)OC1CC
    (C(C(O1)C)OC)(C)[N+](=O)[O-])O)C)O)O)O)O
    C)O)O; C1(OC(CC(C1OC(c2c(c(c(O)c(c2C)Cl)
    Cl)OC)=O)OC3OC(C(C(C3)(C)[N+]([O-])=O)OC
    )C)OC%13C(CC%12(OC%11(C(C(OC4C(C(OC(C4OC
    )C)OC5C(C(C(OC5COC)OC7C(C6OC8(OC6CO7)OCC
    (C9C8OCO9)OC(=O)c%10c(cc(cc%10O)O)C)O)OC
    )O)O)OC(C%11O%12)C)O)C)OC%13C)O)C    		 Evernimicin
    8190
    6O2    		 2 C18 H18 N6 O6 S InChI=1S/C18H18N6O6S/c1-2
    -10-4-3-5-11(6-10)23-16-1
    3-17(21-8-20-16)24(9-22-1
    3)18-15(26)14(25)12(30-18
    )7-29-31(19,27)28/h1,3-6,
    8-9,12,14-15,18,25-26H,7H
    2,(H2,19,27,28)(H,20,21,2
    3)/t12-,14-,15-,18-/m1/s1;
    LZNFQRSVDZCPTR-SCFUHWHPSA-N    		 N[S](=O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H
    ]1O)n2cnc3c(Nc4cccc(c4)C#C)ncnc23; C#Cc1
    cccc(c1)Nc2c3c(ncn2)n(cn3)C4C(C(C(O4)COS
    (=O)(=O)N)O)O; C#Cc1cccc(c1)Nc2c3c(ncn2)
    n(cn3)[C@H]4[C@@H]([C@@H]([C@H](O4)COS(=
    O)(=O)N)O)O; N[S](=O)(=O)OC[CH]1O[CH]([C
    H](O)[CH]1O)n2cnc3c(Nc4cccc(c4)C#C)ncnc2
    3    		 [(2~{R},3~{S},4~{R},5~{R})-5-[6-[(3-ethynylphenyl)amino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl sulfamate;
    ABPA3
    8191
    6O3
    CHEMBL4093973    		 2 C14 H13 N2 O3 P S InChI=1S/C14H13N2O3PS/c1-
    9-2-4-10(5-3-9)13-12(7-20
    (17,18)19)11-6-15-8-16-14
    (11)21-13/h2-6,8H,7H2,1H3
    ,(H2,17,18,19);
    YOCFRXSVLBRCJU-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2sc3ncncc3c2C[P](O)(O)=O; Cc
    1ccc(cc1)c2c(c3cncnc3s2)CP(=O)(O)O; O=P(
    Cc2c1c(ncnc1)sc2c3ccc(C)cc3)(O)O    		 {[6-(4-methylphenyl)thieno[2,3-d]pyrimidin-5-yl]methyl}phosphonic acid
    8192
    6O5
    ZINC000000152318    		 1 C7 H8 O3 InChI=1S/C7H8O3/c8-7(9)4-
    3-6-2-1-5-10-6/h1-2,5H,3-
    4H2,(H,8,9);
    XLTJXJJMUFDQEZ-UHFFFAOYSA-N    		 c1cc(oc1)CCC(=O)O; c1c(occ1)CCC(O)=O; OC
    (=O)CCc1occc1    		 3-(furan-2-yl)propanoic acid;
    MB605
    8193
    6O6
    CHEMBL4175991    		 0 C61 H82 N2 O24 InChI=1S/C61H82N2O24/c1-2
    4-38(83-43-19-39(51(67)26
    (3)79-43)84-42-18-37(64)5
    0(66)25(2)78-42)17-31-14-
    30-15-34(57(76-8)59(73)63
    -36(60(74)77-9)16-32-23-6
    2-35-13-11-10-12-33(32)35
    )56(55(71)48(30)54(70)47(
    31)49(24)65)87-45-21-40(5
    2(68)28(5)81-45)85-44-20-
    41(53(69)27(4)80-44)86-46
    -22-61(7,75)58(72)29(6)82
    -46/h10-14,17,23,25-29,34
    ,36-37,39-46,50-53,56-58,
    62,64-70,72,75H,15-16,18-
    22H2,1-9H3,(H,63,73)/t25-
    ,26-,27-,28-,29-,34-,36+,
    37-,39-,40-,41-,42+,43+,4
    4+,45+,46+,50-,51-,52-,53
    +,56+,57+,58-,61+/m1/s1;
    HDFPUIGVWMMVMM-CPYVCCANSA-N    		 C1(Cc5c(C(C1OC2OC(C(C(C2)OC3OC(C(C(C3)OC
    4OC(C(C(C4)(C)O)O)C)O)C)O)C)=O)c(c6c(c5)
    cc(c(c6O)C)OC7CC(C(O)C(C)O7)OC8CC(O)C(O)
    C(O8)C)O)C(OC)C(NC(Cc9cnc%10c9cccc%10)C(
    OC)=O)=O; Cc1c(cc2cc3c(c(c2c1O)O)C(=O)C(
    C(C3)C(C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)OC
    )OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC
    8CC(C(C(O8)C)O)(C)O)OC9CC(C(C(O9)C)O)OC1
    CC(C(C(O1)C)O)O; Cc1c(cc2cc3c(c(c2c1O)O)
    C(=O)[C@H]([C@@H](C3)[C@@H](C(=O)N[C@@H]
    (Cc4c[nH]c5c4cccc5)C(=O)OC)OC)O[C@H]6C[C
    @H]([C@@H]([C@H](O6)C)O)O[C@H]7C[C@H]([C
    @H]([C@H](O7)C)O)O[C@H]8C[C@]([C@@H]([C@
    H](O8)C)O)(C)O)O[C@H]9C[C@H]([C@@H]([C@H
    ](O9)C)O)O[C@H]1C[C@H]([C@@H]([C@H](O1)C
    )O)O; CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4C[
    C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)
    O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C
    (=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H](
    O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)[C
    @@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6)C
    (=O)N[C@@H](Cc9c[nH]c%10ccccc9%10)C(=O)O
    C; CO[CH]([CH]1Cc2cc3cc(O[CH]4C[CH](O[CH
    ]5C[CH](O)[CH](O)[CH](C)O5)[CH](O)[CH](C
    )O4)c(C)c(O)c3c(O)c2C(=O)[CH]1O[CH]6C[CH
    ](O[CH]7C[CH](O[CH]8C[C](C)(O)[CH](O)[CH
    ](C)O8)[CH](O)[CH](C)O7)[CH](O)[CH](C)O6
    )C(=O)N[CH](Cc9c[nH]c%10ccccc9%10)C(=O)O
    C    		 Plicamycin, mithramycin analogue MTM SA-Trp;
    methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-(1H-indol-3-yl)propanoate (non-preferred name)
    8194
    6O7
    CHEMBL4171489    		 0 C59 H81 N O24 InChI=1S/C59H81NO24/c1-24
    -36(80-41-20-37(49(64)26(
    3)76-41)81-40-19-35(61)48
    (63)25(2)75-40)18-32-16-3
    1-17-33(55(73-8)57(70)60-
    34(58(71)74-9)15-30-13-11
    -10-12-14-30)54(53(68)46(
    31)52(67)45(32)47(24)62)8
    4-43-22-38(50(65)28(5)78-
    43)82-42-21-39(51(66)27(4
    )77-42)83-44-23-59(7,72)5
    6(69)29(6)79-44/h10-14,16
    ,18,25-29,33-35,37-44,48-
    51,54-56,61-67,69,72H,15,
    17,19-23H2,1-9H3,(H,60,70
    )/t25-,26-,27-,28-,29-,33
    -,34+,35-,37-,38-,39-,40+
    ,41+,42+,43+,44+,48-,49-,
    50-,51+,54+,55+,56-,59+/m
    1/s1;
    WHRHJGQUYQCUGP-NIMSAUJISA-N    		 Cc1c(cc2cc3c(c(c2c1O)O)C(=O)[C@H]([C@@H]
    (C3)[C@@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)O
    C)OC)O[C@H]5C[C@H]([C@@H]([C@H](O5)C)O)O
    [C@H]6C[C@H]([C@H]([C@H](O6)C)O)O[C@H]7C
    [C@]([C@@H]([C@H](O7)C)O)(C)O)O[C@H]8C[C
    @H]([C@@H]([C@H](O8)C)O)O[C@H]9C[C@H]([C
    @@H]([C@H](O9)C)O)O; CO[CH]([CH]1Cc2cc3c
    c(O[CH]4C[CH](O[CH]5C[CH](O)[CH](O)[CH](
    C)O5)[CH](O)[CH](C)O4)c(C)c(O)c3c(O)c2C(
    =O)[CH]1O[CH]6C[CH](O[CH]7C[CH](O[CH]8C[
    C](C)(O)[CH](O)[CH](C)O8)[CH](O)[CH](C)O
    7)[CH](O)[CH](C)O6)C(=O)N[CH](Cc9ccccc9)
    C(=O)OC; Cc1c(cc2cc3c(c(c2c1O)O)C(=O)C(C
    (C3)C(C(=O)NC(Cc4ccccc4)C(=O)OC)OC)OC5CC
    (C(C(O5)C)O)OC6CC(C(C(O6)C)O)OC7CC(C(C(O
    7)C)O)(C)O)OC8CC(C(C(O8)C)O)OC9CC(C(C(O9
    )C)O)O; CO[C@@H]([C@@H]1Cc2cc3cc(O[C@H]4
    C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](
    C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c
    2C(=O)[C@H]1O[C@H]6C[C@@H](O[C@H]7C[C@@H
    ](O[C@H]8C[C@](C)(O)[C@H](O)[C@@H](C)O8)
    [C@@H](O)[C@@H](C)O7)[C@H](O)[C@@H](C)O6
    )C(=O)N[C@@H](Cc9ccccc9)C(=O)OC; C1(Cc8c
    (C(=O)C1OC2OC(C)C(C(C2)OC3OC(C)C(O)C(C3)
    OC4OC(C)C(O)C(O)(C4)C)O)c(c7c(c(C)c(OC5O
    C(C)C(O)C(C5)OC6CC(C(C(O6)C)O)O)cc7c8)O)
    O)C(OC)C(NC(C(OC)=O)Cc9ccccc9)=O    		 Plicamycin, mithramycin analogue MTM SA-Phe;
    methyl (2S)-2-({(2S)-2-[(2R,3S)-3-{[(2S,4R,5R,6R)-4-{[(2S,4R,5S,6R)-4-{[(2S,4S,5R,6R)-4,5-dihydroxy-4,6-dimethyltetrahydro-2H-p yran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-7-{[(2S,4 R,5R,6R)-4-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-5-hydroxy-6-methyltetrahydro-2H-pyran-2-y l]oxy}-5,10-dihydroxy-6-methyl-4-oxo-1,2,3,4-tetrahydroanthracen-2-yl]-2-methoxyacetyl}amino)-3-phenylpropanoate (non-preferred name)
    8195
    6O8
    ZINC000584904728    		 8 C19 H39 N O8 P InChI=1S/C19H38NO8P/c1-6-
    8-10-12-19(22)28-17(15-25
    -18(21)11-9-7-2)16-27-29(
    23,24)26-14-13-20(3,4)5/h
    17H,6-16H2,1-5H3/p+1/t17-
    /m0/s1;
    IZTOQGOABQJQQN-KRWDZBQOSA-O    		 CCCCCC(=O)O[C@@H](COC(=O)CCCC)CO[P](O)(=
    O)OCC[N+](C)(C)C; CCCCC(OCC(OC(=O)CCCCC)
    COP(OCC[N+](C)(C)C)(O)=O)=O; CCCCCC(=O)O
    [C@@H](COC(=O)CCCC)COP(=O)(O)OCC[N+](C)(
    C)C; CCCCCC(=O)O[CH](COC(=O)CCCC)CO[P](O
    )(=O)OCC[N+](C)(C)C; CCCCCC(=O)OC(COC(=O
    )CCCC)COP(=O)(O)OCC[N+](C)(C)C    		 (4R,7S)-4-hydroxy-N,N,N-trimethyl-4,9-dioxo-7-[(pentanoyloxy)methyl]-3,5,8-trioxa-4lambda~5~-phosphatetradecan-1-aminium
    8196
    6O9
    ZINC000584904807    		 4 C12 H24 N O8 P InChI=1S/C12H24NO8P/c1-3-
    4-5-12(15)18-8-11(21-10(2
    )14)9-20-22(16,17)19-7-6-
    13/h11H,3-9,13H2,1-2H3,(H
    ,16,17)/t11-/m0/s1;
    PLBNSCVUDWCBFD-NSHDSACASA-N    		 CCCCC(=O)OC[C@@H](CO[P](O)(=O)OCCN)OC(C)
    =O; CCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(
    =O)C; CCCCC(=O)OC[CH](CO[P](O)(=O)OCCN)O
    C(C)=O; CCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=
    O)C; NCCOP(=O)(O)OCC(COC(CCCC)=O)OC(=O)C    		 (2S)-2-(acetyloxy)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}propyl pentanoate
    8197
    6OA
    ZINC000263621304    		 4 C6 H8 O4 InChI=1S/C6H8O4/c7-4-2-1-
    3-5(8)6(9)10/h1-3,7-8H,4H
    2,(H,9,10)/b2-1+,5-3-;
    YRYDCWGBHNTXLE-WFTYEQLWSA-N    		 C(/C=C/C=C(/C(=O)O)\O)O; C(C=CC=C(C(=O)O
    )O)O; OCC=CC=C(O)C(O)=O; OC\C=C\C=C(/O)C
    (O)=O; O=C(O)C(\O)=C\C=C\CO    		 (2Z,4E)-2,6-dihydroxyhexa-2,4-dienoic acid
    8198
    6OB
    DB07208
    ZINC000053682984    		 1 C18 H30 O4 InChI=1S/C18H30O4/c1-2-3-
    4-5-6-7-11-16(19)13-10-14
    -17(20)12-8-9-15-18(21)22
    /h6-7,10,13,16,19H,2-5,8-
    9,11-12,14-15H2,1H3,(H,21
    ,22)/b7-6-,13-10+/t16-/m0
    /s1;
    OJFOOCZBVPQYRS-PSDPTOBYSA-N    		 CCCCC\C=C/C[C@@H](\C=C\CC(=O)CCCCC(=O)O)
    O; O=C(O)CCCCC(=O)C/C=C/C(O)C\C=C/CCCCC;
    CCCCCC=CC[CH](O)C=CCC(=O)CCCCC(O)=O; CC
    CCC\C=C/C[C@H](O)\C=C\CC(=O)CCCCC(O)=O;
    CCCCCC=CCC(C=CCC(=O)CCCCC(=O)O)O    		 (8E,10S,12Z)-10-hydroxy-6-oxooctadeca-8,12-dienoic acid
    8199
    6OC
    DB07209
    ZINC000053682988    		 1 C18 H30 O4 InChI=1S/C18H30O4/c1-2-3-
    4-5-6-7-8-9-12-16(19)15-1
    7(20)13-10-11-14-18(21)22
    /h6-7,9,12,16,19H,2-5,8,1
    0-11,13-15H2,1H3,(H,21,22
    )/b7-6-,12-9-/t16-/m0/s1;
    MLHUENSFQCPBQH-ZBKJIUGYSA-N    		 CCCCC\C=C/C\C=C/[C@@H](CC(=O)CCCCC(=O)O)
    O; CCCCC\C=C/C/C=C\[C@H](O)CC(=O)CCCCC(O
    )=O; O=C(O)CCCCC(=O)CC(O)\C=C/C\C=C/CCCC
    C; CCCCCC=CCC=CC(CC(=O)CCCCC(=O)O)O; CCC
    CCC=CCC=C[CH](O)CC(=O)CCCCC(O)=O    		 (8R,9Z,12Z)-8-hydroxy-6-oxooctadeca-9,12-dienoic acid
    8200
    6OD    		 4 C6 H7 N O3 InChI=1S/C6H7NO3/c7-5(6(9
    )10)3-1-2-4-8/h1-4H,7H2,(
    H,9,10)/b2-1+,5-3+;
    QCGTZPZKJPTAEP-NRNIAZNESA-N    		 C(=C/C=O)\C=C(/C(=O)O)\N; NC(=C/C=C/C=O)
    /C(O)=O; O=C(O)C(=C\C=C\C=O)/N; C(=CC=O)
    C=C(C(=O)O)N; NC(=CC=CC=O)C(O)=O    		 (2E,4E)-2-amino-6-oxohexa-2,4-dienoic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023)(download the PDF file).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

    • zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417