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

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

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

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

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

  • Click # to view 2D diagram of the ligand.
  • The 3-letter Ligand ID follows the Chemical Component Dictionary (CCD) used by the PDB database. When availble, the Ligand ID from ChEMBL, DrugBank, and ZINC databases are also listed in the form of CHEMBL*, DB*, and ZINC*, respectively. Click on the Ligand ID to view the ligand at RCSB PDB, ChEMBL, DrugBank or ZINC.
  • Count is the number of BioLiP entries with the ligand. The full statistics is available at lig_frequency.txt. Click Count to search the ligand through BioLiP.
  • If multiple SMILES strings exists for the same ligand, different SMILES are separated by semicolon ";".

    • << < 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 > >>
    Go to page
    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    24601
    JA3
    CHEMBL2178291
    ZINC000043200327    		 8 C13 H11 F2 N O2 InChI=1S/C13H11F2NO2/c1-2
    -8-6-10(17)12(7-9(8)14)18
    -11-4-3-5-16-13(11)15/h3-
    7,17H,2H2,1H3;
    BJEMGBNLIALWCL-UHFFFAOYSA-N    		 Fc2ncccc2Oc1cc(F)c(cc1O)CC; CCc1cc(O)c(O
    c2cccnc2F)cc1F; CCc1cc(c(cc1F)Oc2cccnc2F
    )O    		 5-ethyl-4-fluoro-2-[(2-fluoropyridin-3-yl)oxy]phenol
    24602
    JA4    		 1 C25 H22 Cl N3 O7 S2 InChI=1S/C25H22ClN3O7S2/c
    1-36-20-7-3-2-6-17(20)24(
    25(33)29(14-23(31)32)13-1
    6-5-4-10-37-16)28-38(34,3
    5)21-11-15-8-9-22(30)27-1
    9(15)12-18(21)26/h2-12,24
    ,28H,13-14H2,1H3,(H,27,30
    )(H,31,32)/t24-/m1/s1;
    AZINZNCYZJSBMU-XMMPIXPASA-N    		 C2=Cc1cc(c(Cl)cc1NC2=O)S(NC(c3ccccc3OC)C
    (=O)N(CC(=O)O)Cc4cccs4)(=O)=O; COc1ccccc
    1C(C(=O)N(Cc2cccs2)CC(=O)O)NS(=O)(=O)c3c
    c4c(cc3Cl)NC(=O)C=C4; COc1ccccc1[C@@H](N
    [S](=O)(=O)c2cc3C=CC(=O)Nc3cc2Cl)C(=O)N(
    CC(O)=O)Cc4sccc4; COc1ccccc1[CH](N[S](=O
    )(=O)c2cc3C=CC(=O)Nc3cc2Cl)C(=O)N(CC(O)=
    O)Cc4sccc4; COc1ccccc1[C@H](C(=O)N(Cc2cc
    cs2)CC(=O)O)NS(=O)(=O)c3cc4c(cc3Cl)NC(=O
    )C=C4    		 N-[(2R)-2-{[(7-chloro-2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}-2-(2-methoxyphenyl)acetyl]-N-[(thiophen-2-yl)methyl]glycine
    24603
    JA5    		 1 C9 H9 N O3 S InChI=1S/C9H9NO3S/c1-13-9
    (12)7-3-5-2-6(4-11)14-8(5
    )10-7/h2-3,10-11H,4H2,1H3;
    FJDCCIDVLHNLOW-UHFFFAOYSA-N    		 COC(=O)c1[nH]c2sc(CO)cc2c1; COC(=O)c1cc2
    cc(sc2[nH]1)CO    		 methyl 2-(hydroxymethyl)-6~{H}-thieno[2,3-b]pyrrole-5-carboxylate
    24604
    JA6    		 1 C18 H23 F N2 O2 InChI=1S/C18H23FN2O2/c1-1
    2(22)21(16-10-11-16)17(13
    -6-8-14(19)9-7-13)18(23)2
    0-15-4-2-3-5-15/h6-9,15-1
    7H,2-5,10-11H2,1H3,(H,20,
    23)/t17-/m1/s1;
    WMTNJDDVDAMKPW-QGZVFWFLSA-N    		 CC(=O)N(C1CC1)[C@H](c2ccc(cc2)F)C(=O)NC3
    CCCC3; CC(=O)N(C1CC1)[CH](C(=O)NC2CCCC2)
    c3ccc(F)cc3; CC(=O)N(C1CC1)[C@@H](C(=O)N
    C2CCCC2)c3ccc(F)cc3; CC(=O)N(C1CC1)C(c2c
    cc(cc2)F)C(=O)NC3CCCC3    		 (2R)-N-cyclopentyl-2-[cyclopropyl(ethanoyl)amino]-2-(4-fluorophenyl)ethanamide
    24605
    JA7    		 1 C29 H29 N3 O9 S2 InChI=1S/C29H29N3O9S2/c33
    -25-13-10-19-16-21(11-12-
    23(19)30-25)43(39,40)31-2
    8(29(38)32(18-27(36)37)17
    -20-6-5-15-42-20)22-7-1-2
    -8-24(22)41-14-4-3-9-26(3
    4)35/h1-2,5-8,10-13,15-16
    ,28,31H,3-4,9,14,17-18H2,
    (H,30,33)(H,34,35)(H,36,3
    7)/t28-/m1/s1;
    VMCJXXUCJJAXMA-MUUNZHRXSA-N    		 OC(=O)CCCCOc1ccccc1[CH](N[S](=O)(=O)c2cc
    c3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4;
    OC(=O)CCCCOc1ccccc1[C@@H](N[S](=O)(=O)c
    2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4scc
    c4; c1ccc(c(c1)C(C(=O)N(Cc2cccs2)CC(=O)O
    )NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCCC(
    =O)O; c1ccc(c(c1)[C@H](C(=O)N(Cc2cccs2)C
    C(=O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)O
    CCCCC(=O)O; c3(S(NC(c1c(cccc1)OCCCCC(O)=
    O)C(N(Cc2cccs2)CC(O)=O)=O)(=O)=O)ccc4NC(
    =O)C=Cc4c3    		 5-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}pentanoic acid
    24606
    JA8
    ZINC000012959084    		 1 C7 H5 Br N2 S InChI=1S/C7H5BrN2S/c8-4-1
    -2-6-5(3-4)10-7(9)11-6/h1
    -3H,(H2,9,10);
    ZPUJTWBWSOOMRP-UHFFFAOYSA-N    		 c1cc2c(cc1Br)nc(s2)N; Nc1sc2ccc(Br)cc2n1 5-bromanyl-1,3-benzothiazol-2-amine
    24607
    JA9
    CHEMBL1086440
    DB12245
    ZINC000001444556    		 2 C14 H9 Cl3 N2 O S InChI=1S/C14H9Cl3N2OS/c1-
    21-14-18-9-5-8(16)12(6-10
    (9)19-14)20-11-4-2-3-7(15
    )13(11)17/h2-6H,1H3,(H,18
    ,19);
    NQPDXQQQCQDHHW-UHFFFAOYSA-N    		 CSc1[nH]c2cc(Oc3cccc(Cl)c3Cl)c(Cl)cc2n1;
    CSc1[nH]c2cc(c(cc2n1)Cl)Oc3cccc(c3Cl)Cl    		 6-[2,3-bis(chloranyl)phenoxy]-5-chloranyl-2-methylsulfanyl-1H-benzimidazole;
    Triclabendazole
    24608
    JAA
    CHEMBL449572
    ZINC000004492883    		 23 C12 H18 O3 InChI=1S/C12H18O3/c1-2-3-
    4-5-10-9(8-12(14)15)6-7-1
    1(10)13/h3-4,9-10H,2,5-8H
    2,1H3,(H,14,15)/b4-3-/t9-
    ,10-/m1/s1;
    ZNJFBWYDHIGLCU-HWKXXFMVSA-N    		 CCC=CC[CH]1[CH](CCC1=O)CC(O)=O; CC/C=C\C
    [C@@H]1[C@H](CCC1=O)CC(=O)O; CC\C=C/C[C@
    @H]1[C@H](CCC1=O)CC(O)=O; CCC=CCC1C(CCC1
    =O)CC(=O)O; O=C1C(C(CC(=O)O)CC1)C\C=C/CC    		 {(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetic acid
    24609
    JAB
    ZINC000002565045    		 2 C4 H4 N2 O S InChI=1S/C4H4N2OS/c5-4(8)
    3-1-2-6-7-3/h1-2H,(H2,5,8
    );
    CEDRGDFENMZKCQ-UHFFFAOYSA-N    		 c1cnoc1C(=S)N; NC(=S)c1oncc1 1,2-oxazole-5-carbothioamide
    24610
    JAC
    CHEMBL1649681
    ZINC000066113012    		 3 C18 H18 F3 N3 O2 InChI=1S/C18H18F3N3O2/c19
    -18(20,21)17-14-11-26-9-7
    -15(14)24(22-17)13-5-3-12
    (4-6-13)10-23-8-1-2-16(23
    )25/h3-6H,1-2,7-11H2;
    URIDIEFPWLZYEF-UHFFFAOYSA-N    		 O=C1N(CCC1)Cc4ccc(n2nc(c3c2CCOC3)C(F)(F)
    F)cc4; c1cc(ccc1CN2CCCC2=O)n3c4c(c(n3)C(
    F)(F)F)COCC4; FC(F)(F)c1nn(c2CCOCc12)c3c
    cc(CN4CCCC4=O)cc3    		 1-({4-[3-(TRIFLUOROMETHYL)-6,7-DIHYDROPYRANO[4,3-C]PYRAZOL-1(4H)-YL]PHENYL}METHYL)-2-PYRROLIDINONE
    24611
    JAD
    CHEMBL3326454
    ZINC000146592897    		 1 C15 H16 Cl N3 O2 InChI=1S/C15H16ClN3O2/c1-
    8-10(4-3-9(7-17)12(8)16)1
    3-15(21-2)14-11(20)5-6-19
    (14)18-13/h3-4,11,14-15,2
    0H,5-6H2,1-2H3/t11-,14-,1
    5+/m0/s1;
    RJZJEPYCJHLWQR-TUKIKUTGSA-N    		 Cc1c(ccc(c1Cl)C#N)C2=NN3CCC(C3C2OC)O; Cc
    1c(ccc(c1Cl)C#N)C2=NN3CC[C@@H]([C@H]3[C@
    @H]2OC)O; N#Cc3ccc(C2=NN1CCC(O)C1C2OC)c(
    c3Cl)C; CO[CH]1[CH]2[CH](O)CCN2N=C1c3ccc
    (C#N)c(Cl)c3C; CO[C@H]1[C@@H]2[C@@H](O)C
    CN2N=C1c3ccc(C#N)c(Cl)c3C    		 2-chloro-4-[(3S,3aS,4S)-4-hydroxy-3-methoxy-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile
    24612
    JAE
    ZINC000000332484    		 2 C7 H6 N2 S InChI=1S/C7H6N2S/c8-5-1-2
    -6-7(3-5)10-4-9-6/h1-4H,8
    H2;
    FAYAYUOZWYJNBD-UHFFFAOYSA-N    		 c1cc2c(cc1N)scn2; Nc1ccc2ncsc2c1 1,3-benzothiazol-6-amine
    24613
    JAF
    CHEMBL2440218
    ZINC000000193558    		 1 C15 H17 N O4 S InChI=1S/C15H17NO4S/c1-10
    -8-12(17)9-11(2)15(10)16-
    21(18,19)14-6-4-13(20-3)5
    -7-14/h4-9,16-17H,1-3H3;
    UXSFANIQULVRMS-UHFFFAOYSA-N    		 Cc1cc(cc(c1NS(=O)(=O)c2ccc(cc2)OC)C)O; C
    Oc1ccc(cc1)[S](=O)(=O)Nc2c(C)cc(O)cc2C;
    O=S(=O)(Nc1c(cc(O)cc1C)C)c2ccc(OC)cc2    		 N-(4-hydroxy-2,6-dimethylphenyl)-4-methoxybenzenesulfonamide
    24614
    JAG    		 1 C23 H20 F3 N O3 InChI=1S/C23H20F3NO3/c1-1
    4-21(22(28)19-4-2-3-5-20(
    19)27-14)15-6-8-16(9-7-15
    )29-17-10-12-18(13-11-17)
    30-23(24,25)26/h6-13,21H,
    2-5H2,1H3/t21-/m1/s1;
    VUKDUSVBXDIIJP-OAQYLSRUSA-N    		 CC1=NC2=C(CCCC2)C(=O)[CH]1c3ccc(Oc4ccc(O
    C(F)(F)F)cc4)cc3; CC1=NC2=C(CCCC2)C(=O)C
    1c3ccc(cc3)Oc4ccc(cc4)OC(F)(F)F; CC1=NC2
    =C(CCCC2)C(=O)[C@H]1c3ccc(Oc4ccc(OC(F)(F
    )F)cc4)cc3    		 2-methyl-3-[4-[4-(trifluoromethyloxy)phenoxy]phenyl]-5,6,7,8-tetrahydro-3~{H}-quinolin-4-one
    24615
    JAH
    ZINC000012370167    		 3 C12 H12 N2 InChI=1S/C12H12N2/c13-8-1
    0-6-7-12(14-9-10)11-4-2-1
    -3-5-11/h1-7,9H,8,13H2;
    YXWLMYSYKQXBQE-UHFFFAOYSA-N    		 c1ccc(cc1)c2ccc(cn2)CN; NCc1ccc(nc1)c2cc
    ccc2    		 (6-phenylpyridin-3-yl)methanamine
    24616
    JAI
    ZINC000033922584    		 1 C18 H29 N O4 InChI=1S/C18H29NO4/c1-4-6
    -7-8-14-13(9-10-15(14)20)
    11-16(21)19-17(18(22)23)1
    2(3)5-2/h6-7,12-14,17H,4-
    5,8-11H2,1-3H3,(H,19,21)(
    H,22,23)/b7-6-/t12-,13+,1
    4+,17-/m0/s1;
    IBZYPBGPOGJMBF-QRHMYKSGSA-N    		 O=C(NC(C(=O)O)C(C)CC)CC1CCC(=O)C1C\C=C/C
    C; CCC=CCC1C(CCC1=O)CC(=O)NC(C(C)CC)C(=O
    )O; CC\C=C/C[C@@H]1[C@H](CCC1=O)CC(=O)N[
    C@@H]([C@@H](C)CC)C(O)=O; CCC=CC[CH]1[CH
    ](CCC1=O)CC(=O)N[CH]([CH](C)CC)C(O)=O; C
    C/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)N[C@@H]
    ([C@@H](C)CC)C(=O)O    		 N-({(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetyl)-L-isoleucine
    24617
    JAJ    		 1 C28 H27 N3 O9 S2 InChI=1S/C28H27N3O9S2/c32
    -24-12-9-18-15-20(10-11-2
    2(18)29-24)42(38,39)30-27
    (21-6-1-2-7-23(21)40-13-3
    -8-25(33)34)28(37)31(17-2
    6(35)36)16-19-5-4-14-41-1
    9/h1-2,4-7,9-12,14-15,27,
    30H,3,8,13,16-17H2,(H,29,
    32)(H,33,34)(H,35,36)/t27
    -/m1/s1;
    XMWFXIHFGQHVEA-HHHXNRCGSA-N    		 OC(=O)CCCOc1ccccc1[C@@H](N[S](=O)(=O)c2c
    cc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)Cc4sccc4
    ; c1ccc(c(c1)C(C(=O)N(Cc2cccs2)CC(=O)O)N
    S(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCCC(=O)
    O; c1ccc(c(c1)[C@H](C(=O)N(Cc2cccs2)CC(=
    O)O)NS(=O)(=O)c3ccc4c(c3)C=CC(=O)N4)OCCC
    C(=O)O; N(C(c1c(cccc1)OCCCC(O)=O)C(N(Cc2
    cccs2)CC(O)=O)=O)S(c4cc3c(NC(=O)C=C3)cc4
    )(=O)=O; OC(=O)CCCOc1ccccc1[CH](N[S](=O)
    (=O)c2ccc3NC(=O)C=Cc3c2)C(=O)N(CC(O)=O)C
    c4sccc4    		 4-{2-[(1R)-2-{(carboxymethyl)[(thiophen-2-yl)methyl]amino}-2-oxo-1-{[(2-oxo-1,2-dihydroquinolin-6-yl)sulfonyl]amino}ethyl]phenoxy}butanoic acid
    24618
    JAK
    CHEMBL2159141
    ZINC000095577907    		 5 C14 H17 N5 InChI=1S/C14H17N5/c1-9-18
    -12-8-17-14-11(4-7-16-14)
    13(12)19(9)10-2-5-15-6-3-
    10/h4,7-8,10,15H,2-3,5-6H
    2,1H3,(H,16,17);
    XTQACRIFOIASKV-UHFFFAOYSA-N    		 Cc1nc2cnc3c(c2n1C4CCNCC4)cc[nH]3; Cc1nc2
    cnc3[nH]ccc3c2n1C4CCNCC4; n4c1nccc1c2c(n
    c(n2C3CCNCC3)C)c4    		 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine
    24619
    JAL
    CHEMBL33845
    DB11396
    ZINC000000056435    		 2 C13 H10 Cl2 O2 InChI=1S/C13H10Cl2O2/c14-
    10-1-3-12(16)8(6-10)5-9-7
    -11(15)2-4-13(9)17/h1-4,6
    -7,16-17H,5H2;
    MDNWOSOZYLHTCG-UHFFFAOYSA-N    		 c1cc(c(cc1Cl)Cc2cc(ccc2O)Cl)O; Oc1ccc(Cl
    )cc1Cc2cc(Cl)ccc2O    		 4-chloranyl-2-[(5-chloranyl-2-oxidanyl-phenyl)methyl]phenol;
    Dichlorophen
    24620
    JAN
    CHEMBL289228
    DB04960
    ZINC000024809155    		 4 C27 H22 Cl2 N4 O InChI=1S/C27H22Cl2N4O/c1-
    32-16-31-15-25(32)27(30,1
    8-6-9-20(28)10-7-18)19-8-
    11-24-23(13-19)22(14-26(3
    4)33(24)2)17-4-3-5-21(29)
    12-17/h3-16H,30H2,1-2H3/t
    27-/m1/s1;
    PLHJCIYEEKOWNM-HHHXNRCGSA-N    		 Cn1cncc1C(c2ccc(cc2)Cl)(c3ccc4c(c3)C(=CC
    (=O)N4C)c5cccc(c5)Cl)N; Clc1cccc(c1)C=3c
    2cc(ccc2N(C(=O)C=3)C)C(N)(c4cncn4C)c5ccc
    (Cl)cc5; Cn1cncc1[C](N)(c2ccc(Cl)cc2)c3c
    cc4N(C)C(=O)C=C(c5cccc(Cl)c5)c4c3; Cn1cn
    cc1[C@@](N)(c2ccc(Cl)cc2)c3ccc4N(C)C(=O)
    C=C(c5cccc(Cl)c5)c4c3; Cn1cncc1[C@@](c2c
    cc(cc2)Cl)(c3ccc4c(c3)C(=CC(=O)N4C)c5ccc
    c(c5)Cl)N    		 6-[(S)-AMINO(4-CHLOROPHENYL)(1-METHYL-1H-IMIDAZOL-5-YL)METHYL]-4-(3-CHLOROPHENYL)-1-METHYLQUINOLIN-2(1H)-ONE;
    R115777;
    TIPIFARNIB
    24621
    JAO    		 2 C18 H38 O InChI=1S/C18H38O/c1-3-4-5
    -6-7-8-9-10-11-12-13-14-1
    5-16-18(2)17-19/h18-19H,3
    -17H2,1-2H3/t18-/m0/s1;
    DMNPDGLMNXDSPT-SFHVURJKSA-N    		 CCCCCCCCCCCCCCC[C@H](C)CO; CCCCCCCCCCCCC
    CC[CH](C)CO; CCCCCCCCCCCCCCCC(C)CO; OCC(
    CCCCCCCCCCCCCCC)C    		 (2S)-2-methylheptadecan-1-ol
    24622
    JAP    		 4 C16 H21 F N8 InChI=1S/C16H21FN8/c1-10-
    8-18-11(2)15-19-13(21-25(
    10)15)4-5-14-20-16(22-23(
    14)3)24-7-6-12(17)9-24/h8
    ,12H,4-7,9H2,1-3H3;
    AAQDTTZBZQZYLT-UHFFFAOYSA-N    		 Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1)N1CC(F)CC
    1; Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[C
    H](F)C4; Cc1cnc(c2n1nc(n2)CCc3nc(nn3C)N4
    CCC(C4)F)C; Cn1nc(nc1CCc2nn3c(C)cnc(C)c3
    n2)N4CC[C@@H](F)C4; Cc1cnc(c2n1nc(n2)CCc
    3nc(nn3C)N4CC[C@H](C4)F)C    		 (4S)-2-(2-{3-[(3R)-3-fluoropyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
    24623
    JAQ    		 1 C27 H31 N7 S InChI=1S/C27H31N7S/c1-19-
    3-6-22(21-7-4-20(5-8-21)1
    0-12-34-15-13-33(2)14-16-
    34)17-23(19)30-27-31-24(1
    8-35-27)26-29-11-9-25(28)
    32-26/h3-9,11,17-18H,10,1
    2-16H2,1-2H3,(H,30,31)(H2
    ,28,29,32);
    YEHUGDAOBVLFAB-UHFFFAOYSA-N    		 CN1CCN(CC1)CCc2ccc(cc2)c3ccc(C)c(Nc4scc(
    n4)c5nccc(N)n5)c3; Cc1ccc(cc1Nc2nc(cs2)c
    3nccc(n3)N)c4ccc(cc4)CCN5CCN(CC5)C    		 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-1,3-thiazol-2-amine
    24624
    JAR
    CHEMBL572517
    ZINC000044713305    		 2 C20 H25 N5 O InChI=1S/C20H25N5O/c1-13(
    2)25-19-16(9-21-25)20(26)
    23-18(22-19)17-12-24(10-1
    4(17)3)11-15-7-5-4-6-8-15
    /h4-9,13-14,17H,10-12H2,1
    -3H3,(H,22,23,26)/t14-,17
    -/m1/s1;
    PUGMRQMXTZPAIZ-RHSMWYFYSA-N    		 CC(C)n1ncc2C(=O)NC(=Nc12)[C@@H]3CN(C[C@H
    ]3C)Cc4ccccc4; C[C@@H]1C[N@@](C[C@H]1C2=
    Nc3c(cnn3C(C)C)C(=O)N2)Cc4ccccc4; CC(C)n
    1ncc2C(=O)NC(=Nc12)[CH]3CN(C[CH]3C)Cc4cc
    ccc4; O=C1NC(=Nc2c1cnn2C(C)C)C4C(C)CN(Cc
    3ccccc3)C4; CC1CN(CC1C2=Nc3c(cnn3C(C)C)C
    (=O)N2)Cc4ccccc4    		 6-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-1-(1-methylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    24625
    JAS
    DB03850
    ZINC000263621129    		 1 C44 H64 N4 O13 InChI=1S/C44H64N4O13/c1-2
    6-12-9-10-14-40-45-33(23-
    58-40)43-47-34(24-60-43)4
    4-46-32(22-59-44)42(57-8)
    29(4)36(53)19-30(50)18-31
    (51)20-41(54)61-39(26)21-
    38(56-7)27(2)15-16-35(52)
    28(3)37(55-6)13-11-17-48(
    5)25-49/h10-11,14,17,22-2
    4,26-31,37-39,42,49-51H,9
    ,12-13,15-16,18-21,25H2,1
    -8H3/b14-10+,17-11+/t26-,
    27+,28+,29+,30+,31+,37-,3
    8+,39+,42+/m1/s1;
    VMTDLKOWOZYTPX-RZKNNNBGSA-N    		 CC1CCC=Cc2nc(co2)-c3nc(co3)-c4nc(co4)C(C
    (C(=O)CC(CC(CC(=O)OC1CC(C(C)CCC(=O)C(C)C
    (CC=CN(C)CO)OC)OC)O)O)C)OC; C[C@@H]1CC\C
    =C\c2nc(co2)-c3nc(co3)-c4nc(co4)[C@H]([C
    @H](C(=O)C[C@H](C[C@@H](CC(=O)O[C@H]1C[C
    @@H]([C@@H](C)CCC(=O)[C@H](C)[C@@H](C\C=
    C\N(C)CO)OC)OC)O)O)C)OC; CO[CH](CC=CN(C)
    CO)[CH](C)C(=O)CC[CH](C)[CH](C[CH]1OC(=O
    )C[CH](O)C[CH](O)CC(=O)[CH](C)[CH](OC)c2
    coc(n2)c3coc(n3)c4coc(C=CCC[CH]1C)n4)OC;
    O=C(C(C)C(OC)C\C=C\N(C)CO)CCC(C)C(OC)CC
    4OC(=O)CC(O)CC(O)CC(=O)C(C)C(OC)c1nc(oc1
    )c2nc(oc2)c3nc(oc3)C=CCCC4C; CO[C@H](C/C
    =C/N(C)CO)[C@@H](C)C(=O)CC[C@H](C)[C@H](
    C[C@@H]1OC(=O)C[C@@H](O)C[C@H](O)CC(=O)[
    C@H](C)[C@H](OC)c2coc(n2)c3coc(n3)c4coc(
    /C=C/CC[C@H]1C)n4)OC    		 JASPISAMIDE A
    24626
    JAT
    ZINC000006535543    		 3 C8 H11 N O3 S InChI=1S/C8H11NO3S/c9-6-5
    -7-1-3-8(4-2-7)13(10,11)1
    2/h1-4H,5-6,9H2,(H,10,11,
    12);
    RYBFWJVHZIKGQJ-UHFFFAOYSA-N    		 NCCc1ccc(cc1)[S](O)(=O)=O; c1cc(ccc1CCN)
    S(=O)(=O)O    		 4-(2-azanylethyl)benzenesulfonic acid
    24627
    JAU
    CHEMBL5076986    		 1 C28 H36 Cl2 N7 O P InChI=1S/C28H36Cl2N7OP/c1
    -35-14-16-36(17-15-35)21-
    10-12-37(13-11-21)25-9-8-
    20(18-22(25)29)32-28-31-1
    9-23(30)27(34-28)33-24-6-
    4-5-7-26(24)39(2,3)38/h4-
    9,18-19,21H,10-17H2,1-3H3
    ,(H2,31,32,33,34);
    YVGYDPFKZQBIRJ-UHFFFAOYSA-N    		 CN1CCN(CC1)C2CCN(CC2)c3ccc(cc3Cl)Nc4ncc(
    c(n4)Nc5ccccc5P(=O)(C)C)Cl; CN1CCN(CC1)C
    2CCN(CC2)c3ccc(Nc4ncc(Cl)c(Nc5ccccc5[P](
    C)(C)=O)n4)cc3Cl    		 5-chloranyl-N2-[3-chloranyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-N4-(2-dimethylphosphorylphenyl)pyrimidine-2,4-diamine
    24628
    JAV    		 1 C20 H17 F N2 O4 S InChI=1S/C20H17FN2O4S/c1-
    13-10-15(14-6-3-2-4-7-14)
    11-18(19(13)21)20(25)22-2
    3-28(26,27)17-9-5-8-16(24
    )12-17/h2-12,23-24H,1H3,(
    H,22,25);
    KVJFJJXCBRSCDY-UHFFFAOYSA-N    		 Cc1cc(cc(c1F)C(=O)NNS(=O)(=O)c2cccc(c2)O
    )c3ccccc3; c1(cc(ccc1)O)S(NNC(c2cc(cc(C)
    c2F)c3ccccc3)=O)(=O)=O; Cc1cc(cc(C(=O)NN
    [S](=O)(=O)c2cccc(O)c2)c1F)c3ccccc3    		 4-fluoro-N'-[(3-hydroxyphenyl)sulfonyl]-5-methyl[1,1'-biphenyl]-3-carbohydrazide
    24629
    JAW
    CHEMBL1435541
    ZINC000013816304    		 5 C9 H8 N2 O InChI=1S/C9H8N2O/c10-9(12
    )7-1-2-8-6(5-7)3-4-11-8/h
    1-5,11H,(H2,10,12);
    GQMYQEAXTITUAE-UHFFFAOYSA-N    		 NC(=O)c1ccc2[nH]ccc2c1; c1cc2c(cc[nH]2)c
    c1C(=O)N    		 1~{H}-indole-5-carboxamide
    24630
    JAX    		 1 C12 H11 N O3 InChI=1S/C12H11NO3/c1-7(1
    1(14)12(15)16)9-6-13-10-5
    -3-2-4-8(9)10/h2-6,13-14H
    ,1H3,(H,15,16)/b11-7+;
    PPGRYTGRWGDNAP-YRNVUSSQSA-N    		 C/C(=C(/C(=O)O)\O)/c1c[nH]c2c1cccc2; C\C
    (=C(O)\C(O)=O)c1c[nH]c2ccccc12; CC(=C(C(
    =O)O)O)c1c[nH]c2c1cccc2; CC(=C(O)C(O)=O)
    c1c[nH]c2ccccc12    		 (E)-3-(1H-indol-3-yl)-2-oxidanyl-but-2-enoic acid
    24631
    JAY
    CHEMBL4090695    		 1 C35 H33 F2 N5 O2 InChI=1S/C35H33F2N5O2/c36
    -28-13-5-1-9-24(28)32-38-
    30-15-7-3-11-26(30)34(43)
    41(32)22-21-40-19-17-23(1
    8-20-40)42-33(25-10-2-6-1
    4-29(25)37)39-31-16-8-4-1
    2-27(31)35(42)44/h1-16,23
    ,32-33,38-39H,17-22H2/t32
    -,33-/m1/s1;
    ZMXNWFRGUZJFLG-CZNDPXEESA-N    		 Fc1ccccc1[CH]2Nc3ccccc3C(=O)N2CCN4CCC(CC
    4)N5[CH](Nc6ccccc6C5=O)c7ccccc7F; c1ccc(
    c(c1)C2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5C(N
    c6ccccc6C5=O)c7ccccc7F)F; Fc1ccccc1[C@@H
    ]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[C@@H](N
    c6ccccc6C5=O)c7ccccc7F; c1ccc(c(c1)[C@@H
    ]2Nc3ccccc3C(=O)N2CCN4CCC(CC4)N5[C@@H](N
    c6ccccc6C5=O)c7ccccc7F)F    		 (2R)-2-(2-fluorophenyl)-3-[2-[4-[(2R)-2-(2-fluorophenyl)-4-oxidanylidene-1,2-dihydroquinazolin-3-yl]piperidin-1-yl]ethyl]-1,2-dihydroquinazolin-4-one
    24632
    JAZ    		 6 C7 H15 O9 P InChI=1S/C7H15O9P/c8-3-2(
    1-16-17(13,14)15)4(9)6(11
    )7(12)5(3)10/h2-12H,1H2,(
    H2,13,14,15)/t2-,3-,4-,5+
    ,6+,7-/m1/s1;
    UJSILGAUEGUBGA-NYLBLOMBSA-N    		 C(C1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)
    O)OP(=O)(O)O; O[CH]1[CH](O)[CH](O)[CH](C
    O[P](O)(O)=O)[CH](O)[CH]1O; O[C@@H]1[C@@
    H](O)[C@H](O)[C@@H](CO[P](O)(O)=O)[C@@H]
    (O)[C@@H]1O; C(C1C(C(C(C(C1O)O)O)O)O)OP(
    =O)(O)O    		 6-PHOSPHOCYCLOPHELLITOL
    24633
    JB0    		 6 C55 H74 O22 InChI=1S/C55H74O22/c1-21-
    14-28-16-32(59)47-49(45(2
    8)31(58)15-21)53(65)46-30
    (57)8-10-36(48(46)52(47)6
    4)73-42-18-34(61)55(27(7)
    71-42)77-44-20-38(51(63)2
    5(5)69-44)75-40-13-11-35(
    23(3)67-40)72-41-17-33(60
    )54(26(6)70-41)76-43-19-3
    7(50(62)24(4)68-43)74-39-
    12-9-29(56)22(2)66-39/h8,
    10,14-15,22-27,29,32-35,3
    7-44,50-51,54-63H,9,11-13
    ,16-20H2,1-7H3/t22-,23-,2
    4+,25+,26+,27+,29-,32+,33
    +,34+,35-,37-,38+,39-,40-
    ,41-,42-,43-,44-,50-,51+,
    54+,55+/m0/s1;
    YMSZNAXJMXNNPT-HUUHVTJASA-N    		 C[C@@H]1O[C@H](CC[C@@H]1O)O[C@H]2C[C@@H]
    (O[C@H](C)[C@@H]2O)O[C@H]3[C@H](O)C[C@@H
    ](O[C@@H]3C)O[C@H]4CC[C@@H](O[C@H]4C)O[C
    @@H]5C[C@@H](O[C@H](C)[C@H]5O)O[C@H]6[C@
    H](O)C[C@@H](O[C@@H]6C)Oc7ccc(O)c8C(=O)C
    9=C([C@H](O)Cc%10cc(C)cc(O)c9%10)C(=O)c7
    8; Cc1cc2c(c(c1)O)C3=C([C@@H](C2)O)C(=O)
    c4c(ccc(c4C3=O)O)O[C@H]5C[C@H]([C@@H]([C
    @H](O5)C)O[C@H]6C[C@H]([C@@H]([C@H](O6)C
    )O)O[C@H]7CC[C@@H]([C@@H](O7)C)O[C@H]8C[
    C@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@@H]([C
    @H]([C@H](O9)C)O)O[C@H]1CC[C@@H]([C@@H](
    O1)C)O)O)O; C[CH]1O[CH](CC[CH]1O)O[CH]2C
    [CH](O[CH](C)[CH]2O)O[CH]3[CH](O)C[CH](O
    [CH]3C)O[CH]4CC[CH](O[CH]4C)O[CH]5C[CH](
    O[CH](C)[CH]5O)O[CH]6[CH](O)C[CH](O[CH]6
    C)Oc7ccc(O)c8C(=O)C9=C([CH](O)Cc%10cc(C)
    cc(O)c9%10)C(=O)c78; Cc1cc2c(c(c1)O)C3=C
    (C(C2)O)C(=O)c4c(ccc(c4C3=O)O)OC5CC(C(C(
    O5)C)OC6CC(C(C(O6)C)O)OC7CCC(C(O7)C)OC8C
    C(C(C(O8)C)OC9CC(C(C(O9)C)O)OC1CCC(C(O1)
    C)O)O)O    		 (6~{R})-3-methyl-8-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{R},5~{R},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-[(2~{S},4~{R},5~{S},6~{R})-6-methyl-5-[(2~{S},4~{S},5~{S},6~{R})-6-methyl-4-[(2~{S},5~{S},6~{S})-6-methyl-5-oxidanyl-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-oxan-2-yl]oxy-5-oxidanyl-oxan-2-yl]oxy-4-oxidanyl-oxan-2-yl]oxy-1,6,11-tris(oxidanyl)-5,6-dihydrobenzo[a]anthracene-7,12-dione
    24634
    JB1
    CHEMBL454123
    ZINC000033965072    		 1 C28 H46 O3 InChI=1S/C28H46O3/c1-5-6-
    8-21(14-16-29)19(2)25-12-
    13-26-22(9-7-15-28(25,26)
    4)10-11-23-17-24(30)18-27
    (31)20(23)3/h10-11,19,21,
    24-27,29-31H,3,5-9,12-18H
    2,1-2,4H3/b22-10+,23-11-/
    t19-,21+,24-,25-,26+,27+,
    28-/m1/s1;
    MBUIFNPNESWHQQ-LGKYDQOKSA-N    		 CCCC[C@@H](CCO)[C@@H](C)[C@H]1CC[C@H]2\C
    (CCC[C@]12C)=C\C=C3\C[C@@H](O)C[C@H](O)C
    3=C; OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)C(
    CCCC)CCO)CCC12)CC(O)C3; CCCC[C@@H](CCO)[
    C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\
    C=C/3\C[C@H](C[C@@H](C3=C)O)O)C; CCCC[CH
    ](CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC
    =C3C[CH](O)C[CH](O)C3=C; CCCCC(CCO)C(C)C
    1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C    		 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2R,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    24635
    JB2
    ZINC000096095134    		 4 C16 H26 N6 O14 P2 InChI=1S/C16H26N6O14P2/c1
    -4-6(17)9(24)11(26)15(33-
    4)35-38(30,31)36-37(28,29
    )32-2-5-8(23)10(25)14(34-
    5)22-3-19-7-12(22)20-16(1
    8)21-13(7)27/h3-6,8-11,14
    -15,23-26H,2,17H2,1H3,(H,
    28,29)(H,30,31)(H3,18,20,
    21,27)/t4-,5-,6-,8-,9+,10
    -,11+,14-,15-/m1/s1;
    PMFIPWCEUCAMAY-YVXBHLEUSA-N    		 C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(
    =O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@
    H](O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)N; C[C
    H]1O[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[
    CH]([CH](O)[CH]2O)n3cnc4C(=O)NC(=Nc34)N)
    [CH](O)[CH](O)[CH]1N; C[C@H]1O[C@H](O[P]
    (O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O
    )[C@@H]2O)n3cnc4C(=O)NC(=Nc34)N)[C@@H](O
    )[C@@H](O)[C@@H]1N; CC1C(C(C(C(O1)OP(=O)
    (O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4
    =O)N)O)O)O)O)N; O=C4NC(=Nc1c4ncn1C2OC(C(
    O)C2O)COP(=O)(OP(=O)(OC3OC(C(N)C(O)C3O)C
    )O)O)N    		 GDP-perosamine
    24636
    JB3
    ZINC000096095135    		 1 C18 H28 N6 O15 P2 InChI=1S/C18H28N6O15P2/c1
    -5-8(21-6(2)25)11(27)13(2
    9)17(36-5)38-41(33,34)39-
    40(31,32)35-3-7-10(26)12(
    28)16(37-7)24-4-20-9-14(2
    4)22-18(19)23-15(9)30/h4-
    5,7-8,10-13,16-17,26-29H,
    3H2,1-2H3,(H,21,25)(H,31,
    32)(H,33,34)(H3,19,22,23,
    30)/t5-,7-,8-,10-,11+,12-
    ,13+,16-,17-/m1/s1;
    QYYLCPNKZRMSFL-XEDXKBCUSA-N    		 C[C@H]1O[C@H](O[P](O)(=O)O[P](O)(=O)OC[C
    @H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C(=O)N
    C(=Nc34)N)[C@@H](O)[C@@H](O)[C@@H]1NC(C)
    =O; CC1C(C(C(C(O1)OP(=O)(O)OP(=O)(O)OCC2
    C(C(C(O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)NC(
    =O)C; O=C4NC(=Nc1c4ncn1C2OC(C(O)C2O)COP(
    =O)(OP(=O)(OC3OC(C(NC(=O)C)C(O)C3O)C)O)O
    )N; C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1
    )OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](
    [C@@H](O2)n3cnc4c3N=C(NC4=O)N)O)O)O)O)NC
    (=O)C; C[CH]1O[CH](O[P](O)(=O)O[P](O)(=O
    )OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4C(=O)N
    C(=Nc34)N)[CH](O)[CH](O)[CH]1NC(C)=O    		 GDP-N-acetylperosamine
    24637
    JB5
    CHEMBL3353658
    ZINC000000158699    		 2 C8 H7 N3 InChI=1S/C8H7N3/c9-6-1-2-
    7-8(5-6)11-4-3-10-7/h1-5H
    ,9H2;
    MSGRFBKVMUKEGZ-UHFFFAOYSA-N    		 c1cc2c(cc1N)nccn2; Nc1ccc2nccnc2c1 quinoxalin-6-amine
    24638
    JB6    		 2 C24 H34 N10 O13 P2 S2 InChI=1S/C24H34N10O13P2S2
    /c25-19-13-21(29-6-27-19)
    33(8-31-13)23-17(38)15(36
    )11(46-23)1-2-42-48(40,50
    )43-3-10(35)4-44-49(41,51
    )45-5-12-16(37)18(39)24(4
    7-12)34-9-32-14-20(26)28-
    7-30-22(14)34/h6-12,15-18
    ,23-24,35-39H,1-5H2,(H,40
    ,50)(H,41,51)(H2,25,27,29
    )(H2,26,28,30)/t10-,11+,1
    2+,15+,16+,17+,18+,23+,24
    +,48+,49-/m0/s1;
    OABPMBSLNAAXBR-CZUYOEIMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)CCO[P@](=O)(OC[C@@H](CO[P@@](=O)(
    OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5n
    cnc6N)O)O)S)O)S)O)O)N; c1nc(c2c(n1)n(cn2
    )C3C(C(C(O3)CCOP(=O)(OCC(COP(=O)(OCC4C(C
    (C(O4)n5cnc6c5ncnc6N)O)O)S)O)S)O)O)N; Nc
    1ncnc2n(cnc12)[CH]3O[CH](CCO[P](S)(=O)OC
    [CH](O)CO[P](S)(=O)OC[CH]4O[CH]([CH](O)[
    CH]4O)n5cnc6c(N)ncnc56)[CH](O)[CH]3O; Nc
    1ncnc2n(cnc12)[C@@H]3O[C@H](CCO[P@](S)(=
    O)OC[C@H](O)CO[P@@](S)(=O)OC[C@H]4O[C@H]
    ([C@H](O)[C@@H]4O)n5cnc6c(N)ncnc56)[C@@H
    ](O)[C@H]3O
    24639
    JB7
    CHEMBL3309678
    ZINC000098209039    		 1 C21 H28 Br N3 O8 InChI=1S/C21H28BrN3O8/c1-
    13(26)25(12-14-5-7-15(22)
    8-6-14)11-3-2-4-16(19(29)
    30)23-21(33)24-17(20(31)3
    2)9-10-18(27)28/h5-8,16-1
    7H,2-4,9-12H2,1H3,(H,27,2
    8)(H,29,30)(H,31,32)(H2,2
    3,24,33)/t16-,17-/m0/s1;
    ARLQMQGVVFXZCW-IRXDYDNUSA-N    		 CC(=O)N(CCCC[CH](NC(=O)N[CH](CCC(O)=O)C(
    O)=O)C(O)=O)Cc1ccc(Br)cc1; CC(=O)N(CCCC[
    C@H](NC(=O)N[C@@H](CCC(O)=O)C(O)=O)C(O)=
    O)Cc1ccc(Br)cc1; Brc1ccc(cc1)CN(C(=O)C)C
    CCCC(C(=O)O)NC(=O)NC(C(=O)O)CCC(=O)O; CC
    (=O)N(CCCCC(C(=O)O)NC(=O)NC(CCC(=O)O)C(=
    O)O)Cc1ccc(cc1)Br; CC(=O)N(CCCC[C@@H](C(
    =O)O)NC(=O)N[C@@H](CCC(=O)O)C(=O)O)Cc1cc
    c(cc1)Br    		 N-({(1S)-5-[acetyl(4-bromobenzyl)amino]-1-carboxypentyl}carbamoyl)-L-glutamic acid;
    (S)-2-(3-((S)-5-(N-(4-bromobenzyl)acetamido)-1-carboxypentyl)ureido)pentanedioic acid
    24640
    JB8
    CHEMBL4071778
    ZINC000169743962    		 2 C8 H8 B N O2 InChI=1S/C8H8BNO2/c11-9(1
    2)7-2-1-6-3-4-10-8(6)5-7/
    h1-5,10-12H;
    ZVMHOIWRCCZGPZ-UHFFFAOYSA-N    		 B(c1ccc2cc[nH]c2c1)(O)O; OB(O)c1ccc2cc[n
    H]c2c1    		 1~{H}-indol-6-ylboronic acid
    24641
    JB9    		 2 C31 H45 N7 O11 InChI=1S/C31H45N7O11/c1-3
    -10-45-29-23(35-17(2)41)2
    5(43)27(22(15-40)48-29)49
    -30-26(44)28(24(42)21(14-
    39)47-30)46-16-20-13-38(3
    7-36-20)12-19-7-4-6-18(11
    -19)8-5-9-34-31(32)33/h3-
    8,11,13,21-30,39-40,42-44
    H,1,9-10,12,14-16H2,2H3,(
    H,35,41)(H4,32,33,34)/b8-
    5-/t21-,22-,23-,24+,25-,2
    6-,27-,28+,29-,30+/m1/s1;
    WAFWFCVAGPTDEW-ORJNFUHYSA-N    		 CC(=O)NC1C(C(C(OC1OCC=C)CO)OC2C(C(C(C(O2
    )CO)O)OCc3cn(nn3)Cc4cccc(c4)C=CCN=C(N)N)
    O)O; CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H
    ]2O[C@H](CO)[C@H](O)[C@H](OCc3cn(Cc4cccc
    (\C=C/CN=C(N)N)c4)nn3)[C@H]2O)[C@@H](CO)
    O[C@H]1OCC=C; CC(=O)N[C@@H]1[C@H]([C@@H]
    ([C@H](O[C@H]1OCC=C)CO)O[C@H]2[C@@H]([C@
    H]([C@H]([C@H](O2)CO)O)OCc3cn(nn3)Cc4ccc
    c(c4)/C=C\CN=C(N)N)O)O; CC(=O)N[CH]1[CH]
    (O)[CH](O[CH]2O[CH](CO)[CH](O)[CH](OCc3c
    n(Cc4cccc(C=CCN=C(N)N)c4)nn3)[CH]2O)[CH]
    (CO)O[CH]1OCC=C    		 ~{N}-[(2~{R},3~{R},4~{R},5~{S},6~{R})-5-[(2~{S},3~{R},4~{S},5~{S},6~{R})-4-[[1-[[3-[(~{Z})-3-[bis(azanyl)methylideneamino]prop-1-enyl]phenyl]methyl]-1,2,3-triazol-4-yl]methoxy]-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-oxidanyl-2-prop-2-enoxy-oxan-3-yl]ethanamide;
    JB97
    24642
    JBA
    CHEMBL4437188    		 1 C19 H22 N2 O6 S InChI=1S/C19H22N2O6S/c1-1
    9(17(22)20-24,28(2,25)26)
    11-16-12-21(18(23)27-16)1
    5-9-7-14(8-10-15)6-5-13-3
    -4-13/h7-10,13,16,24H,3-4
    ,11-12H2,1-2H3,(H,20,22)/
    t16-,19+/m0/s1;
    ZXMGACHEILAVEA-QFBILLFUSA-N    		 CC(CC1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C(=
    O)NO)S(=O)(=O)C; O=S(=O)(C)C(C)(CC3OC(N(
    c1ccc(cc1)C#CC2CC2)C3)=O)C(NO)=O; C[C@@]
    (C[C@H]1CN(C(=O)O1)c2ccc(cc2)C#CC3CC3)(C
    (=O)NO)S(=O)(=O)C; C[C@@](C[C@H]1CN(C(=O
    )O1)c2ccc(cc2)C#CC3CC3)(C(=O)NO)[S](C)(=
    O)=O; C[C](C[CH]1CN(C(=O)O1)c2ccc(cc2)C#
    CC3CC3)(C(=O)NO)[S](C)(=O)=O    		 (2R)-3-{(5S)-3-[4-(cyclopropylethynyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)propanamide
    24643
    JBB
    ZINC000000124714    		 3 C12 H10 O2 S2 InChI=1S/C12H10O2S2/c13-1
    2(14)10-4-1-3-9(7-10)8-16
    -11-5-2-6-15-11/h1-7H,8H2
    ,(H,13,14);
    WSMPZJFCOIZVQR-UHFFFAOYSA-N    		 OC(=O)c1cccc(CSc2sccc2)c1; c1cc(cc(c1)C(
    =O)O)CSc2cccs2    		 3-(thiophen-2-ylsulfanylmethyl)benzoic acid
    24644
    JBC
    CHEMBL425
    DB01250
    ZINC000003812865    		 2 C14 H10 N2 O6 InChI=1S/C14H10N2O6/c17-1
    1-3-1-7(5-9(11)13(19)20)1
    5-16-8-2-4-12(18)10(6-8)1
    4(21)22/h1-6,17-18H,(H,19
    ,20)(H,21,22)/b16-15+;
    QQBDLJCYGRGAKP-FOCLMDBBSA-N    		 OC(=O)c1cc(ccc1O)N=Nc2ccc(O)c(c2)C(O)=O;
    c1cc(c(cc1/N=N/c2ccc(c(c2)C(=O)O)O)C(=O
    )O)O; c1cc(c(cc1N=Nc2ccc(c(c2)C(=O)O)O)C
    (=O)O)O    		 5-[(E)-(3-carboxy-4-oxidanyl-phenyl)diazenyl]-2-oxidanyl-benzoic acid
    24645
    JBD    		 2 C14 H14 Cl2 N6 O2 S InChI=1S/C14H14Cl2N6O2S/c
    1-17-12-11-13(20-14(16)19
    -12)22(7-18-11)6-8-5-9(15
    )3-4-10(8)21-25(2,23)24/h
    3-5,7,21H,6H2,1-2H3,(H,17
    ,19,20);
    VFTMKZXKNIRBJR-UHFFFAOYSA-N    		 CNc1c2c(nc(n1)Cl)n(cn2)Cc3cc(ccc3NS(=O)(
    =O)C)Cl; CNc1nc(Cl)nc2n(Cc3cc(Cl)ccc3N[S
    ](C)(=O)=O)cnc12    		 ~{N}-[4-chloranyl-2-[[2-chloranyl-6-(methylamino)purin-9-yl]methyl]phenyl]methanesulfonamide
    24646
    JBE
    ZINC000019596908    		 1 C5 H5 N3 O2 InChI=1S/C5H5N3O2/c6-5-4(
    8(9)10)2-1-3-7-5/h1-3H,(H
    2,6,7);
    BPYHGTCRXDWOIQ-UHFFFAOYSA-N    		 Nc1ncccc1[N+]([O-])=O; c1cc(c(nc1)N)[N+]
    (=O)[O-]    		 3-nitropyridin-2-amine
    24647
    JBF
    CHEMBL256997
    DB05016
    ZINC000013831791    		 6 C15 H9 F N2 O3 InChI=1S/C15H9FN2O3/c16-1
    2-7-2-1-6-11(12)14-17-13(
    18-21-14)9-4-3-5-10(8-9)1
    5(19)20/h1-8H,(H,19,20);
    OOUGLTULBSNHNF-UHFFFAOYSA-N    		 c1ccc(c(c1)c2nc(no2)c3cccc(c3)C(=O)O)F;
    OC(=O)c1cccc(c1)c2noc(n2)c3ccccc3F    		 3-[5-(2-fluorophenyl)-1,2,4-oxadiazol-3-yl]benzoic acid
    24648
    JBG    		 2 C23 H27 Cl2 N3 O5 InChI=1S/C23H27Cl2N3O5/c1
    -27-7-9-28(10-8-27)11-12-
    33-21-17(24)14-16(20(29)1
    9(21)25)22(30)26-18(23(31
    )32)13-15-5-3-2-4-6-15/h2
    -6,14,18,29H,7-13H2,1H3,(
    H,26,30)(H,31,32)/t18-/m0
    /s1;
    XEBIFCYTYHBFTB-SFHVURJKSA-N    		 CN1CCN(CCOc2c(Cl)cc(C(=O)N[C@@H](Cc3cccc
    c3)C(O)=O)c(O)c2Cl)CC1; C1CN(CCN1C)CCOc3
    c(cc(C(=O)NC(Cc2ccccc2)C(O)=O)c(O)c3Cl)C
    l; CN1CCN(CC1)CCOc2c(cc(c(c2Cl)O)C(=O)NC
    (Cc3ccccc3)C(=O)O)Cl; CN1CCN(CC1)CCOc2c(
    cc(c(c2Cl)O)C(=O)N[C@@H](Cc3ccccc3)C(=O)
    O)Cl; CN1CCN(CCOc2c(Cl)cc(C(=O)N[CH](Cc3
    ccccc3)C(O)=O)c(O)c2Cl)CC1    		 N-{3,5-dichloro-2-hydroxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]benzene-1-carbonyl}-L-phenylalanine
    24649
    JBH    		 2 C8 H8 N2 O InChI=1S/C8H8N2O/c11-8-6-
    3-1-2-4-7(6)9-5-10-8/h1-5
    ,8,11H,(H,9,10)/t8-/m1/s1;
    RFXUVQZRJWPTLS-MRVPVSSYSA-N    		 O[C@H]1NC=Nc2ccccc12; O[CH]1NC=Nc2ccccc1
    2; c1ccc2c(c1)C(NC=N2)O    		 3,4-dihydroquinazolin-4-ol
    24650
    JBI
    CHEMBL1946325
    ZINC000035997549    		 1 C23 H23 F N6 O InChI=1S/C23H23FN6O/c1-31
    -17-12-10-15(11-13-17)26-
    22-25-14-20-21(29-22)30(1
    6-6-2-3-7-16)23(28-20)27-
    19-9-5-4-8-18(19)24/h4-5,
    8-14,16H,2-3,6-7H2,1H3,(H
    ,27,28)(H,25,26,29);
    IMFVPVKPQOQCBY-UHFFFAOYSA-N    		 COc1ccc(cc1)Nc2ncc3c(n2)n(c(n3)Nc4ccccc4
    F)C5CCCC5; COc1ccc(Nc2ncc3nc(Nc4ccccc4F)
    n(C5CCCC5)c3n2)cc1; Fc1ccccc1Nc3nc2cnc(n
    c2n3C4CCCC4)Nc5ccc(OC)cc5    		 9-cyclopentyl-N~8~-(2-fluorophenyl)-N~2~-(4-methoxyphenyl)-9H-purine-2,8-diamine
    24651
    JBJ    		 17 C29 H26 F N5 O3 S InChI=1S/C29H26FN5O3S/c30
    -21-5-8-25(36)24(16-21)26
    (27(37)33-29-32-11-14-39-
    29)35-17-20-2-1-19(15-23(
    20)28(35)38)18-3-6-22(7-4
    -18)34-12-9-31-10-13-34/h
    1-8,11,14-16,26,31,36H,9-
    10,12-13,17H2,(H,32,33,37
    )/t26-/m1/s1;
    VHQVOTINPRYDAO-AREMUKBSSA-N    		 Oc1ccc(F)cc1[CH](N2Cc3ccc(cc3C2=O)c4ccc(
    cc4)N5CCNCC5)C(=O)Nc6sccn6; C(C(N4C(c1c(
    ccc(c1)c3ccc(N2CCNCC2)cc3)C4)=O)c5c(ccc(
    c5)F)O)(Nc6nccs6)=O; c1cc(ccc1c2ccc3c(c2
    )C(=O)N(C3)C(c4cc(ccc4O)F)C(=O)Nc5nccs5)
    N6CCNCC6; c1cc(ccc1c2ccc3c(c2)C(=O)N(C3)
    [C@H](c4cc(ccc4O)F)C(=O)Nc5nccs5)N6CCNCC
    6; Oc1ccc(F)cc1[C@@H](N2Cc3ccc(cc3C2=O)c
    4ccc(cc4)N5CCNCC5)C(=O)Nc6sccn6    		 (2R)-2-(5-fluoro-2-hydroxyphenyl)-2-{1-oxo-6-[4-(piperazin-1-yl)phenyl]-1,3-dihydro-2H-isoindol-2-yl}-N-(1,3-thiazol-2-yl)acetamide
    24652
    JBK
    ZINC000004272219    		 2 C6 H6 N2 O3 InChI=1S/C6H6N2O3/c7-6-4(
    8(10)11)2-1-3-5(6)9/h1-3,
    9H,7H2;
    KUCWUAFNGCMZDB-UHFFFAOYSA-N    		 Nc1c(O)cccc1[N+]([O-])=O; c1cc(c(c(c1)O)
    N)[N+](=O)[O-]    		 2-azanyl-3-nitro-phenol
    24653
    JBL
    CHEMBL550348
    DB01609
    ZINC000001481815    		 1 C21 H15 N3 O4 InChI=1S/C21H15N3O4/c25-1
    7-7-3-1-5-15(17)19-22-20(
    16-6-2-4-8-18(16)26)24(23
    -19)14-11-9-13(10-12-14)2
    1(27)28/h1-12,25-26H,(H,2
    7,28);
    BOFQWVMAQOTZIW-UHFFFAOYSA-N    		 c1ccc(c(c1)c2nc(n(n2)c3ccc(cc3)C(=O)O)c4
    ccccc4O)O; OC(=O)c1ccc(cc1)n2nc(nc2c3ccc
    cc3O)c4ccccc4O    		 4-[3,5-bis(2-hydroxyphenyl)-1,2,4-triazol-1-yl]benzoic acid
    24654
    JBN
    ZINC000002565041    		 2 C4 H4 N2 O2 InChI=1S/C4H4N2O2/c5-4(7)
    3-1-2-6-8-3/h1-2H,(H2,5,7
    );
    DSIBSRXKQRYPJP-UHFFFAOYSA-N    		 c1cnoc1C(=O)N; NC(=O)c1oncc1 1,2-oxazole-5-carboxamide
    24655
    JBO
    CHEMBL1617398
    DB11518
    ZINC000000001467    		 2 C14 H11 F3 N2 O2 InChI=1S/C14H11F3N2O2/c1-
    8-10(14(15,16)17)5-2-6-11
    (8)19-12-9(13(20)21)4-3-7
    -18-12/h2-7H,1H3,(H,18,19
    )(H,20,21);
    NOOCSNJCXJYGPE-UHFFFAOYSA-N    		 Cc1c(cccc1Nc2c(cccn2)C(=O)O)C(F)(F)F; Cc
    1c(Nc2ncccc2C(O)=O)cccc1C(F)(F)F    		 2-[[2-methyl-3-(trifluoromethyl)phenyl]amino]pyridine-3-carboxylic acid
    24656
    JBQ    		 3 C8 H7 F N2 O InChI=1S/C8H7FN2O/c9-5-2-
    1-3-6-7(5)8(12)11-4-10-6/
    h1-4,8,12H,(H,10,11)/t8-/
    m0/s1;
    VBPXEKJPOHSJCA-QMMMGPOBSA-N    		 c1cc2c(c(c1)F)C(NC=N2)O; O[CH]1NC=Nc2ccc
    c(F)c12; O[C@@H]1NC=Nc2cccc(F)c12    		 5-fluoranyl-3,4-dihydroquinazolin-4-ol
    24657
    JBR
    CHEMBL177880
    ZINC000000538152    		 14 C23 H16 O6 InChI=1S/C23H16O6/c24-20-
    16(14-7-3-1-5-12(14)9-18(
    20)22(26)27)11-17-15-8-4-
    2-6-13(15)10-19(21(17)25)
    23(28)29/h1-10,24-25H,11H
    2,(H,26,27)(H,28,29);
    WLJNZVDCPSBLRP-UHFFFAOYSA-N    		 OC(=O)c1cc2ccccc2c(Cc3c(O)c(cc4ccccc34)C
    (O)=O)c1O; c1ccc2c(c1)cc(c(c2Cc3c4ccccc4
    cc(c3O)C(=O)O)O)C(=O)O    		 4-[(3-carboxy-2-oxidanyl-naphthalen-1-yl)methyl]-3-oxidanyl-naphthalene-2-carboxylic acid
    24658
    JBS
    CHEMBL4749664    		 1 C30 H32 N6 O3 InChI=1S/C30H32N6O3/c1-19
    -27(20(2)39-34-19)22-10-1
    1-25-24(14-22)29(36-12-13
    -38-17-26(36)21-8-6-5-7-9
    -21)33-28(32-25)23-15-31-
    35(16-23)18-30(3,4)37/h5-
    11,14-16,26,37H,12-13,17-
    18H2,1-4H3/t26-/m1/s1;
    SUFVOUWYHJXPBW-AREMUKBSSA-N    		 Cc1c(c(on1)C)c2ccc3c(c2)c(nc(n3)c4cnn(c4
    )CC(C)(C)O)N5CCOCC5c6ccccc6; Cc1c(c(on1)
    C)c2ccc3c(c2)c(nc(n3)c4cnn(c4)CC(C)(C)O)
    N5CCOC[C@@H]5c6ccccc6; Cc1onc(C)c1c2ccc3
    nc(nc(N4CCOC[C@@H]4c5ccccc5)c3c2)c6cnn(C
    C(C)(C)O)c6; Cc1onc(C)c1c2ccc3nc(nc(N4CC
    OC[CH]4c5ccccc5)c3c2)c6cnn(CC(C)(C)O)c6;
    O5CCN(c3c1cc(ccc1nc(c2cnn(CC(C)(O)C)c2)
    n3)c4c(C)onc4C)C(C5)c6ccccc6    		 1-(4-{6-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[(3S)-3-phenylmorpholin-4-yl]quinazolin-2-yl}-1H-pyrazol-1-yl)-2-methylpropan-2-ol
    24659
    JBT    		 1 C39 H64 N13 O30 P5 S InChI=1S/C39H64N13O30P5S/
    c1-15-20(24(55)26(57)37(7
    6-15)80-87(71,72)82-85(67
    ,68)73-9-17-23(54)25(56)3
    5(77-17)52-14-47-22-32(52
    )49-38(41)50-33(22)60)48-
    16(2)88-8-7-42-19(53)5-6-
    43-34(61)29(59)39(3,4)11-
    75-86(69,70)81-84(65,66)7
    4-10-18-28(79-83(62,63)64
    )27(58)36(78-18)51-13-46-
    21-30(40)44-12-45-31(21)5
    1/h12-18,20,23-29,35-37,4
    8,54-59H,5-11H2,1-4H3,(H,
    42,53)(H,43,61)(H,65,66)(
    H,67,68)(H,69,70)(H,71,72
    )(H2,40,44,45)(H2,62,63,6
    4)(H3,41,49,50,60)/t15-,1
    6+,17-,18-,20-,23-,24+,25
    -,26+,27-,28-,29+,35-,36-
    ,37-/m1/s1;
    JPJUGYYIHUXJRE-NLBQBQJKSA-N    		 C[CH](N[CH]1[CH](C)O[CH](O[P](O)(=O)O[P]
    (O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)n3cnc4
    C(=O)NC(=Nc34)N)[CH](O)[CH]1O)SCCNC(=O)C
    CNC(=O)[CH](O)C(C)(C)CO[P](O)(=O)O[P](O)
    (=O)OC[CH]5O[CH]([CH](O)[CH]5O[P](O)(O)=
    O)n6cnc7c(N)ncnc67; CC1C(C(C(C(O1)OP(=O)
    (O)OP(=O)(O)OCC2C(C(C(O2)n3cnc4c3N=C(NC4
    =O)N)O)O)O)O)NC(C)SCCNC(=O)CCNC(=O)C(C(C
    )(C)COP(=O)(O)OP(=O)(O)OCC5C(C(C(O5)n6cn
    c7c6ncnc7N)O)OP(=O)(O)O)O; O=P(O)(O)OC1C
    (O)C(OC1COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)
    C(=O)NCCC(=O)NCCSC(NC5C(OC(OP(=O)(OP(=O)
    (OCC4OC(n2c3N=C(N)NC(=O)c3nc2)C(O)C4O)O)
    O)C(O)C5O)C)C)n6c7ncnc(N)c7nc6; C[C@@H]1
    [C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)OP
    (=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)n3
    cnc4c3N=C(NC4=O)N)O)O)O)O)N[C@H](C)SCCNC
    (=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=
    O)(O)OC[C@@H]5[C@H]([C@H]([C@@H](O5)n6cn
    c7c6ncnc7N)O)OP(=O)(O)O)O; C[C@@H](N[C@@
    H]1[C@@H](C)O[C@H](O[P](O)(=O)O[P](O)(=O
    )OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4C
    (=O)NC(=Nc34)N)[C@@H](O)[C@H]1O)SCCNC(=O
    )CCNC(=O)[C@H](O)C(C)(C)CO[P](O)(=O)O[P]
    (O)(=O)OC[C@H]5O[C@H]([C@H](O)[C@@H]5O[P
    ](O)(O)=O)n6cnc7c(N)ncnc67    		 GDP-N-acetylperosamine-coenzyme A
    24660
    JBU
    ZINC000001532569    		 8 C6 H10 O6 InChI=1S/C6H10O6/c7-2-5(1
    0)3(8)1-4(9)6(11)12/h3,5,
    7-8,10H,1-2H2,(H,11,12)/t
    3-,5-/m1/s1;
    WPAMZTWLKIDIOP-NQXXGFSBSA-N    		 C([C@H]([C@@H](CO)O)O)C(=O)C(=O)O; OC[CH
    ](O)[CH](O)CC(=O)C(O)=O; OC[C@@H](O)[C@H
    ](O)CC(=O)C(O)=O; C(C(C(CO)O)O)C(=O)C(=O
    )O    		 (4R,5R)-4,5,6-tris(oxidanyl)-2-oxidanylidene-hexanoic acid
    24661
    JBV
    CHEMBL3899676    		 4 C17 H22 F2 N8 InChI=1S/C17H22F2N8/c1-10
    -8-20-11(2)16-21-13(23-27
    (10)16)4-5-14-22-17(24-25
    (14)3)26-7-6-12(9-26)15(1
    8)19/h8,12,15H,4-7,9H2,1-
    3H3;
    CWMLTXRCWAKBSJ-UHFFFAOYSA-N    		 Cn1nc(nc1CCc2nn3c(C)cnc(C)c3n2)N4CC[CH](
    C4)C(F)F; Cn1nc(nc1CCc1nc2c(C)ncc(C)n2n1
    )N1CC(CC1)C(F)F; Cn1nc(nc1CCc2nn3c(C)cnc
    (C)c3n2)N4CC[C@@H](C4)C(F)F; Cc1cnc(c2n1
    nc(n2)CCc3nc(nn3C)N4CCC(C4)C(F)F)C; Cc1c
    nc(c2n1nc(n2)CCc3nc(nn3C)N4CC[C@@H](C4)C
    (F)F)C    		 (4S)-2-(2-{3-[(3S)-3-(difluoromethyl)pyrrolidin-1-yl]-1-methyl-1H-1,2,4-triazol-5-yl}ethyl)-5,8-dimethyl[1,2,4]triazolo[1,5-a]pyrazine
    24662
    JBW
    CHEMBL2012958
    ZINC000068247513    		 2 C17 H14 N4 O S InChI=1S/C17H14N4OS/c1-10
    -19-16-11(9-18)3-2-4-13(1
    6)21(10)15-8-7-14(23-15)1
    7(22)20-12-5-6-12/h2-4,7-
    8,12H,5-6H2,1H3,(H,20,22);
    XRXYHTFKWSMTFI-UHFFFAOYSA-N    		 N#Cc4c3nc(n(c1sc(cc1)C(=O)NC2CC2)c3ccc4)
    C; Cc1nc2c(cccc2n1c3sc(cc3)C(=O)NC4CC4)C
    #N; Cc1nc2c(cccc2n1c3ccc(s3)C(=O)NC4CC4)
    C#N    		 5-(4-cyano-2-methyl-1H-benzimidazol-1-yl)-N-cyclopropylthiophene-2-carboxamide
    24663
    JBY    		 0 C14 H15 N3 O4 InChI=1S/C14H15N3O4/c1-8(
    14(20)21)17-12(7-15)16-11
    (13(17)19)6-9-2-4-10(18)5
    -3-9/h2-6,8,18H,7,15H2,1H
    3,(H,20,21)/b11-6-/t8-/m0
    /s1;
    KZUMQCZIDYKIEK-OITNDJBGSA-N    		 C[C@@H](C(=O)O)N1C(=N/C(=C\c2ccc(cc2)O)/
    C1=O)CN; C[CH](N1C(=NC(=Cc2ccc(O)cc2)C1=
    O)CN)C(O)=O; C[C@H](N1C(=NC(=C\c2ccc(O)c
    c2)/C1=O)CN)C(O)=O; C1(=NC(\C(=O)N1C(C(=
    O)O)C)=C/c2ccc(O)cc2)CN; CC(C(=O)O)N1C(=
    NC(=Cc2ccc(cc2)O)C1=O)CN    		 (2S)-2-{(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}propanoic acid;
    Gly-Ala-Try Chromophore
    24664
    JBZ
    ZINC000000340142    		 2 C9 H7 N O3 S InChI=1S/C9H7NO3S/c1-13-5
    -2-3-6-7(4-5)14-8(10-6)9(
    11)12/h2-4H,1H3,(H,11,12);
    JDKMYJZEGZZJOH-UHFFFAOYSA-N    		 COc1ccc2nc(sc2c1)C(O)=O; COc1ccc2c(c1)sc
    (n2)C(=O)O    		 6-methoxy-1,3-benzothiazole-2-carboxylic acid
    24665
    JC1
    CHEMBL454124
    ZINC000039714764    		 1 C28 H46 O3 InChI=1S/C28H46O3/c1-5-6-
    8-21(14-16-29)19(2)25-12-
    13-26-22(9-7-15-28(25,26)
    4)10-11-23-17-24(30)18-27
    (31)20(23)3/h10-11,19,21,
    24-27,29-31H,3,5-9,12-18H
    2,1-2,4H3/b22-10+,23-11-/
    t19-,21-,24+,25+,26-,27-,
    28+/m0/s1;
    MBUIFNPNESWHQQ-LZGZZAKVSA-N    		 OC3C(=C)/C(=C\C=C1/CCCC2(C)C(C(C)C(CCCC)
    CCO)CCC12)CC(O)C3; CCCC[C@@H](CCO)[C@H](
    C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\
    C[C@H](C[C@@H](C3=C)O)O)C; CCCC[C@@H](CC
    O)[C@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)=C
    \C=C3\C[C@@H](O)C[C@H](O)C3=C; CCCC[CH](
    CCO)[CH](C)[CH]1CC[CH]2C(CCC[C]12C)=CC=C
    3C[CH](O)C[CH](O)C3=C; CCCCC(CCO)C(C)C1C
    CC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C    		 (1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2S,3S)-3-(2-hydroxyethyl)heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidene-cyclohexane-1,3-diol
    24666
    JC2
    CHEMBL4062580    		 1 C19 H31 N4 O7 P InChI=1S/C19H31N4O7P/c1-1
    3(2)10-16(17(24)22-15(8-9
    -20)18(25)26)23-31(28,29)
    12-21-19(27)30-11-14-6-4-
    3-5-7-14/h3-7,13,15-16H,8
    -12,20H2,1-2H3,(H,21,27)(
    H,22,24)(H,25,26)(H2,23,2
    8,29)/t15-,16-/m0/s1;
    MUFQKMHBCUDSGW-HOTGVXAUSA-N    		 CC(C)C[C@H](N[P](O)(=O)CNC(=O)OCc1ccccc1
    )C(=O)N[C@@H](CCN)C(O)=O; CC(C)CC(C(=O)N
    C(CCN)C(=O)O)NP(=O)(CNC(=O)OCc1ccccc1)O;
    CC(C)C[C@@H](C(=O)N[C@@H](CCN)C(=O)O)NP
    (=O)(CNC(=O)OCc1ccccc1)O; CC(C)C[CH](N[P
    ](O)(=O)CNC(=O)OCc1ccccc1)C(=O)N[CH](CCN
    )C(O)=O    		 (2~{S})-4-azanyl-2-[[(2~{S})-4-methyl-2-[[oxidanyl(phenylmethoxycarbonylaminomethyl)phosphoryl]amino]pentanoyl]amino]butanoic acid
    24667
    JC3
    CHEMBL4846718    		 6 C20 H26 N4 O InChI=1S/C20H26N4O/c1-23-
    12-15(14-7-4-3-5-8-14)11-
    16(13-23)21-20-22-18-10-6
    -9-17(18)19(25)24(20)2/h3
    -5,7-8,15-16H,6,9-13H2,1-
    2H3,(H,21,22)/t15-,16+/m0
    /s1;
    PUACXQJMNIDQMB-JKSUJKDBSA-N    		 CN1C[CH](C[CH](C1)c2ccccc2)NC3=NC4=C(CCC
    4)C(=O)N3C; CN1C[C@H](C[C@H](C1)NC2=NC3=
    C(CCC3)C(=O)N2C)c4ccccc4; CN1CC(CC(C1)NC
    2=NC3=C(CCC3)C(=O)N2C)c4ccccc4; CN1C[C@@
    H](C[C@@H](C1)c2ccccc2)NC3=NC4=C(CCC4)C(
    =O)N3C    		 3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
    24668
    JC4
    CHEMBL4546828    		 2 C19 H19 N O10 InChI=1S/C19H19NO10/c21-8
    -14-15(22)16(23)17(24)19(
    30-14)29-13-4-2-1-3-12(13
    )9-5-10(18(25)26)7-11(6-9
    )20(27)28/h1-7,14-17,19,2
    1-24H,8H2,(H,25,26)/t14-,
    15+,16+,17-,19-/m1/s1;
    GCARVRRYRBFOAI-DIKXUDHVSA-N    		 c1ccc(c(c1)c2cc(cc(c2)[N+](=O)[O-])C(=O)
    O)OC3C(C(C(C(O3)CO)O)O)O; c3cc(c1cc([N+]
    (=O)[O-])cc(C(O)=O)c1)c(OC2OC(CO)C(C(C2O
    )O)O)cc3; OC[C@H]1O[C@@H](Oc2ccccc2c3cc(
    cc(c3)[N+]([O-])=O)C(O)=O)[C@H](O)[C@@H]
    (O)[C@H]1O; OC[CH]1O[CH](Oc2ccccc2c3cc(c
    c(c3)[N+]([O-])=O)C(O)=O)[CH](O)[CH](O)[
    CH]1O; c1ccc(c(c1)c2cc(cc(c2)[N+](=O)[O-
    ])C(=O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H]
    (O3)CO)O)O)O    		 2'-(beta-D-galactopyranosyloxy)-5-nitro[1,1'-biphenyl]-3-carboxylic acid
    24669
    JC5
    CHEMBL4552020    		 1 C20 H27 N3 O2 InChI=1S/C20H27N3O2/c1-24
    -20-18(12-22)9-15(11-21)1
    0-19(20)25-8-4-7-23-13-16
    -5-2-3-6-17(16)14-23/h2-3
    ,5-6,9-10H,4,7-8,11-14,21
    -22H2,1H3;
    XQQZNYFJATXWON-UHFFFAOYSA-N    		 COc1c(CN)cc(CN)cc1OCCCN2Cc3ccccc3C2; COc
    1c(cc(cc1OCCCN2Cc3ccccc3C2)CN)CN    		 [3-(aminomethyl)-5-[3-(1,3-dihydroisoindol-2-yl)propoxy]-4-methoxy-phenyl]methanamine
    24670
    JC6
    DB12434    		 1 C32 H50 O13 InChI=1S/C32H50O13/c1-15-
    11-31-9-5-18-29(2,7-4-8-3
    0(18,3)28(40)41)19(31)6-1
    0-32(15,14-31)45-27-25(23
    (38)21(36)17(13-34)43-27)
    44-26-24(39)22(37)20(35)1
    6(12-33)42-26/h16-27,33-3
    9H,1,4-14H2,2-3H3,(H,40,4
    1)/t16-,17-,18+,19+,20-,2
    1-,22+,23+,24-,25-,26+,27
    +,29-,30-,31-,32+/m1/s1;
    OMHUCGDTACNQEX-OSHKXICASA-N    		 C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[
    C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@
    H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([
    C@@H]([C@H](O6)CO)O)O)O)(C)C(=O)O; CC12C
    CCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(
    O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O
    )O; C[C]12CCC[C](C)([CH]1CC[C]34CC(=C)[C
    ](CC[CH]23)(C4)O[CH]5O[CH](CO)[CH](O)[CH
    ](O)[CH]5O[CH]6O[CH](CO)[CH](O)[CH](O)[C
    H]6O)C(O)=O; C[C@@]12CCC[C@](C)([C@H]1CC
    [C@]34CC(=C)[C@](CC[C@@H]23)(C4)O[C@@H]5
    O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O[C@@H]
    6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C(O)
    =O    		 Steviolbioside
    24671
    JC7
    CHEMBL4546725    		 1 C22 H25 F3 N2 O8 S InChI=1S/C22H25F3N2O8S/c1
    -11(29)26-18-20(31)19(30)
    16(10-28)35-21(18)34-15-8
    -4-7-14(22(23,24)25)17(15
    )12-5-3-6-13(9-12)27-36(2
    ,32)33/h3-9,16,18-21,27-2
    8,30-31H,10H2,1-2H3,(H,26
    ,29)/t16-,18-,19+,20-,21-
    /m1/s1;
    RPOJFLNPFLSKOB-QNDFHXLGSA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O
    c2cccc(c2c3cccc(c3)NS(=O)(=O)C)C(F)(F)F)
    CO)O)O; CC(=O)NC1C(C(C(OC1Oc2cccc(c2c3cc
    cc(c3)NS(=O)(=O)C)C(F)(F)F)CO)O)O; c3ccc
    (OC1C(NC(C)=O)C(O)C(C(CO)O1)O)c(c2cc(NS(
    =O)(=O)C)ccc2)c3C(F)(F)F; CC(=O)N[C@@H]1
    [C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2cc
    cc(c2c3cccc(N[S](C)(=O)=O)c3)C(F)(F)F; C
    C(=O)N[CH]1[CH](O)[CH](O)[CH](CO)O[CH]1O
    c2cccc(c2c3cccc(N[S](C)(=O)=O)c3)C(F)(F)
    F    		 N-[2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-6'-(trifluoromethyl)[1,1'-biphenyl]-3-yl]methanesulfonamide
    24672
    JC8    		 20 C17 H17 F N4 O InChI=1S/C17H17FN4O/c18-1
    6-13(14-3-1-9(7-20-14)17(
    19)23)5-10(8-21-16)12-6-1
    1-2-4-15(12)22-11/h1,3,5,
    7-8,11-12,15,22H,2,4,6H2,
    (H2,19,23)/t11-,12+,15+/m
    0/s1;
    OTLVFRDBKUDQLP-YWPYICTPSA-N    		 c1cc(ncc1C(=O)N)c2cc(cnc2F)C3CC4CCC3N4;
    NC(=O)c1ccc(nc1)c2cc(cnc2F)[C@H]3C[C@@H]
    4CC[C@H]3N4; NC(=O)c1ccc(nc1)c2cc(cnc2F)
    [CH]3C[CH]4CC[CH]3N4; c1cc(ncc1C(=O)N)c2
    cc(cnc2F)[C@H]3C[C@@H]4CC[C@H]3N4    		 6-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-3-carboxamide
    24673
    JC9
    CHEMBL395091
    DB11823
    ZINC000035999642    		 1 C13 H16 Cl N O InChI=1S/C13H16ClNO/c1-15
    -13(9-5-4-8-12(13)16)10-6
    -2-3-7-11(10)14/h2-3,6-7,
    15H,4-5,8-9H2,1H3/t13-/m0
    /s1;
    YQEZLKZALYSWHR-ZDUSSCGKSA-N    		 CNC1(CCCCC1=O)c2ccccc2Cl; CN[C]1(CCCCC1=
    O)c2ccccc2Cl; CN[C@@]1(CCCCC1=O)c2ccccc2
    Cl    		 (2~{S})-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one;
    Esketamine
    24674
    JCA    		 2 C27 H30 N8 O S InChI=1S/C27H30N8OS/c1-18
    -3-8-21(15-22(18)31-27-32
    -23(17-37-27)25-29-10-9-2
    4(28)33-25)30-26(36)20-6-
    4-19(5-7-20)16-35-13-11-3
    4(2)12-14-35/h3-10,15,17H
    ,11-14,16H2,1-2H3,(H,30,3
    6)(H,31,32)(H2,28,29,33);
    SDIGAJDSJRTLLI-UHFFFAOYSA-N    		 Cc1ccc(cc1Nc2nc(cs2)c3nccc(n3)N)NC(=O)c4
    ccc(cc4)CN5CCN(CC5)C; CN1CCN(CC1)Cc2ccc(
    cc2)C(=O)Nc3ccc(C)c(Nc4scc(n4)c5nccc(N)n
    5)c3    		 N-[3-[[4-(4-azanylpyrimidin-2-yl)-1,3-thiazol-2-yl]amino]-4-methyl-phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide
    24675
    JCB
    CHEMBL1084600
    ZINC000002573385    		 0 C15 H13 N O2 S InChI=1S/C15H13NO2S/c1-12
    -6-8-14(9-7-12)19(17,18)1
    6-11-10-13-4-2-3-5-15(13)
    16/h2-11H,1H3;
    JNRRPYFLDADLJW-UHFFFAOYSA-N    		 Cc1ccc(cc1)[S](=O)(=O)n2ccc3ccccc23; O=S
    (=O)(c1ccc(cc1)C)n3c2ccccc2cc3; Cc1ccc(c
    c1)S(=O)(=O)n2ccc3c2cccc3    		 N-(P-TOLUENESULFONYL)-INDOLE
    24676
    JCD
    CHEMBL4461841    		 2 C21 H22 N2 O10 InChI=1S/C21H22N2O10/c1-1
    0(25)22-17-19(27)18(26)16
    (9-24)33-21(17)32-15-5-3-
    2-4-14(15)11-6-12(20(28)2
    9)8-13(7-11)23(30)31/h2-8
    ,16-19,21,24,26-27H,9H2,1
    H3,(H,22,25)(H,28,29)/t16
    -,17-,18+,19-,21-/m1/s1;
    MUERTXQUUVQXJH-GQUPQBGVSA-N    		 CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O
    c2ccccc2c3cc(cc(c3)[N+](=O)[O-])C(=O)O)C
    O)O)O; CC(=O)N[CH]1[CH](O)[CH](O)[CH](CO
    )O[CH]1Oc2ccccc2c3cc(cc(c3)[N+]([O-])=O)
    C(O)=O; [N+](=O)(c1cc(cc(c1)c3c(OC2C(NC(
    C)=O)C(O)C(C(CO)O2)O)cccc3)C(O)=O)[O-];
    CC(=O)NC1C(C(C(OC1Oc2ccccc2c3cc(cc(c3)[N
    +](=O)[O-])C(=O)O)CO)O)O; CC(=O)N[C@@H]1
    [C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1Oc2cc
    ccc2c3cc(cc(c3)[N+]([O-])=O)C(O)=O    		 2'-{[2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl]oxy}-5-nitro[1,1'-biphenyl]-3-carboxylic acid
    24677
    JCE
    CHEMBL4572807    		 2 C17 H15 N5 InChI=1S/C17H15N5/c18-17-
    10-15(20-21-17)13-5-4-12-
    6-8-22(16(12)9-13)11-14-3
    -1-2-7-19-14/h1-10H,11H2,
    (H3,18,20,21);
    QCOOOKJAGFXTOZ-UHFFFAOYSA-N    		 c1ccnc(c1)Cn2ccc3c2cc(cc3)c4cc(n[nH]4)N;
    Nc1cc([nH]n1)c2ccc3ccn(Cc4ccccn4)c3c2    		 5-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazol-3-amine
    24678
    JCF
    CHEMBL3916938
    ZINC000263620327    		 1 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c1-6-
    2-3-7-4-8(11(12)15)5-9(14
    )10(7)13-6/h2-5,14H,1H3,(
    H2,12,15);
    CTRBRVRHXAPYCD-UHFFFAOYSA-N    		 Cc1ccc2cc(cc(O)c2n1)C(N)=O; Cc1ccc2cc(cc
    (c2n1)O)C(=O)N; O=C(c1cc(O)c2nc(ccc2c1)C
    )N    		 8-hydroxy-2-methylquinoline-6-carboxamide
    24679
    JCG    		 1 C24 H25 F N2 O6 S InChI=1S/C24H25FN2O6S/c1-
    24(23(29)26-30,34(2,31)32
    )11-13-27-12-10-18(14-22(
    27)28)20-9-8-19(15-21(20)
    25)33-16-17-6-4-3-5-7-17/
    h3-10,12,14-15,30H,11,13,
    16H2,1-2H3,(H,26,29)/t24-
    /m1/s1;
    RPIBMYVEZQVKQW-XMMPIXPASA-N    		 C[C@@](CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3cc
    ccc3)(C(=O)NO)S(=O)(=O)C; C[C](CCN1C=CC(
    =CC1=O)c2ccc(OCc3ccccc3)cc2F)(C(=O)NO)[S
    ](C)(=O)=O; C[C@@](CCN1C=CC(=CC1=O)c2ccc
    (OCc3ccccc3)cc2F)(C(=O)NO)[S](C)(=O)=O;
    CC(CCN1C=CC(=CC1=O)c2ccc(cc2F)OCc3ccccc3
    )(C(=O)NO)S(=O)(=O)C; C3(C=C(c2c(F)cc(OC
    c1ccccc1)cc2)C=CN3CCC(C)(S(C)(=O)=O)C(=O
    )NO)=O    		 (2R)-4-{4-[4-(benzyloxy)-2-fluorophenyl]-2-oxopyridin-1(2H)-yl}-N-hydroxy-2-methyl-2-(methylsulfonyl)butanamide
    24680
    JCH
    CHEMBL4474548    		 2 C19 H18 N4 O InChI=1S/C19H18N4O/c1-24-
    16-6-2-13(3-7-16)12-23-9-
    8-14-4-5-15(10-18(14)23)1
    7-11-19(20)22-21-17/h2-11
    H,12H2,1H3,(H3,20,21,22);
    OQIZQMWQHPDPIM-UHFFFAOYSA-N    		 COc1ccc(cc1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)
    N; COc1ccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n4
    )cc1    		 3-[1-[(4-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
    24681
    JCI    		 1 C19 H18 N6 O4 S InChI=1S/C19H18N6O4S/c1-3
    -24(2)9-16-21-15(10-30-16
    )19(26)8-13(20-11-19)18-2
    2-17(23-29-18)12-6-4-5-7-
    14(12)25(27)28/h1,4-7,10,
    13,20,26H,8-9,11H2,2H3/t1
    3-,19-/m1/s1;
    MEVOALTZQOOEHC-BFUOFWGJSA-N    		 CN(Cc1nc(cs1)C2(CC(NC2)c3nc(no3)c4ccccc4
    N(=O)=O)O)C#C; CN(Cc1scc(n1)[C@]2(O)CN[C
    @H](C2)c3onc(n3)c4ccccc4[N](=O)=O)C#C; C
    N(Cc1nc(cs1)[C@]2(C[C@@H](NC2)c3nc(no3)c
    4ccccc4N(=O)=O)O)C#C; CN(Cc1scc(n1)[C]2(
    O)CN[CH](C2)c3onc(n3)c4ccccc4[N](=O)=O)C
    #C    		 (3~{R},5~{R})-3-[2-[[ethynyl(methyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol
    24682
    JCJ    		 4 C18 H12 Br N5 O InChI=1S/C18H12BrN5O/c19-
    13-2-1-3-15(12-13)24-16(6
    -10-21-24)18-17(25)7-11-2
    3(22-18)14-4-8-20-9-5-14/
    h1-12H;
    YVZCBIBNWBUADR-UHFFFAOYSA-N    		 c1cc(cc(c1)Br)n2c(ccn2)C3=NN(C=CC3=O)c4c
    cncc4; Brc1cccc(c1)n2nccc2C3=NN(C=CC3=O)
    c4ccncc4; O=C1C=CN(N=C1c1ccnn1c1cc(Br)cc
    c1)c1ccncc1    		 3-[1-(3-bromophenyl)-1H-pyrazol-5-yl]-1-(pyridin-4-yl)pyridazin-4(1H)-one
    24683
    JCK
    CHEMBL4537643    		 2 C24 H24 N6 InChI=1S/C24H24N6/c25-14-
    21-23(27-28-24(21)26)20-8
    -7-19-9-12-30(22(19)13-20
    )16-18-5-3-17(4-6-18)15-2
    9-10-1-2-11-29/h3-9,12-13
    H,1-2,10-11,15-16H2,(H3,2
    6,27,28);
    IWWBYCSSMDZNIG-UHFFFAOYSA-N    		 c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)
    C#N)CN5CCCC5; Nc1[nH]nc(c2ccc3ccn(Cc4ccc
    (CN5CCCC5)cc4)c3c2)c1C#N    		 5-azanyl-3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24684
    JCL
    CHEMBL500082
    DB08016
    ZINC000040976115    		 5 C8 H12 Cl N2 O6 P InChI=1S/C8H12ClN2O6P/c9-
    6-5(7(12)11-8(13)10-6)3-1
    -2-4-17-18(14,15)16/h1-4H
    2,(H2,14,15,16)(H2,10,11,
    12,13);
    DAUATIBSDSXXHA-UHFFFAOYSA-N    		 C(CCOP(=O)(O)O)CC1=C(NC(=O)NC1=O)Cl; ClC
    1=C(C(=O)NC(=O)N1)CCCCOP(=O)(O)O; O[P](O
    )(=O)OCCCCC1=C(Cl)NC(=O)NC1=O    		 4-(6-CHLORO-2,4-DIOXO-1,2,3,4-TETRAHYDROPYRIMIDIN-5-YL) BUTYL PHOSPHATE
    24685
    JCM    		 1 C30 H37 N7 S InChI=1S/C30H37N7S/c1-4-1
    4-37(30-33-26(21-38-30)29
    -32-13-11-28(31)34-29)27-
    20-25(8-5-22(27)2)24-9-6-
    23(7-10-24)12-15-36-18-16
    -35(3)17-19-36/h5-11,13,2
    0-21H,4,12,14-19H2,1-3H3,
    (H2,31,32,34);
    QNERPEQPKFYEGH-UHFFFAOYSA-N    		 CCCN(c1cc(ccc1C)c2ccc(cc2)CCN3CCN(CC3)C)
    c4nc(cs4)c5nccc(n5)N; CCCN(c1scc(n1)c2nc
    cc(N)n2)c3cc(ccc3C)c4ccc(CCN5CCN(C)CC5)c
    c4    		 4-(4-azanylpyrimidin-2-yl)-N-[2-methyl-5-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]-N-propyl-1,3-thiazol-2-amine
    24686
    JCO
    ZINC000010063720    		 1 C16 H22 N2 O3 S InChI=1S/C16H22N2O3S/c1-2
    -18-15-9-8-13(10-12(15)11
    -16(18)19)17-22(20,21)14-
    6-4-3-5-7-14/h8-10,14,17H
    ,2-7,11H2,1H3;
    OTQKWYLWWLILAL-UHFFFAOYSA-N    		 CCN1C(=O)Cc2cc(N[S](=O)(=O)C3CCCCC3)ccc1
    2; CCN1c2ccc(cc2CC1=O)NS(=O)(=O)C3CCCCC3    		 N-(1-ethyl-2-oxidanylidene-3H-indol-5-yl)cyclohexanesulfonamide;
    N-(1-ethyl-2-oxoindolin-5-yl)cyclohexanesulfonamide
    24687
    JCP
    CHEMBL2180403
    ZINC000095579303    		 4 C20 H19 N7 O2 InChI=1S/C20H19N7O2/c1-21
    -19(28)14-6-7-22-10-17(14
    )27-20(29)18-16(25-13-8-2
    3-11-24-9-13)5-4-15(26-18
    )12-2-3-12/h4-12,25H,2-3H
    2,1H3,(H,21,28)(H,27,29);
    QJUBZPIVEQSLKB-UHFFFAOYSA-N    		 CNC(=O)c1ccncc1NC(=O)c2c(ccc(n2)C3CC3)Nc
    4cncnc4; CNC(=O)c1ccncc1NC(=O)c2nc(ccc2N
    c3cncnc3)C4CC4; O=C(Nc1cnccc1C(=O)NC)c1n
    c(ccc1Nc1cncnc1)C1CC1    		 6-cyclopropyl-N-[4-(methylcarbamoyl)pyridin-3-yl]-3-[(pyrimidin-5-yl)amino]pyridine-2-carboxamide
    24688
    JCQ
    CHEMBL4583556    		 6 C12 H12 N2 O3 InChI=1S/C12H12N2O3/c1-16
    -11-4-2-3-9(5-11)8-17-12(
    15)10-6-13-14-7-10/h2-7H,
    8H2,1H3,(H,13,14);
    FPKSPQNXHHFSNA-UHFFFAOYSA-N    		 COc1cccc(c1)COC(=O)c2c[nH]nc2; COc1cccc(
    COC(=O)c2c[nH]nc2)c1    		 (3-methoxyphenyl)methyl 1~{H}-pyrazole-4-carboxylate
    24689
    JCR
    CHEMBL5169479    		 1 C22 H20 N6 O2 InChI=1S/C22H20N6O2/c1-2-
    27-20-19(21(29)26-22(27)3
    0)28(13-14-8-4-3-5-9-14)1
    8(25-20)12-17-23-15-10-6-
    7-11-16(15)24-17/h3-11H,2
    ,12-13H2,1H3,(H,23,24)(H,
    26,29,30);
    KRRLVHYAVVYHJV-UHFFFAOYSA-N    		 CCN1C(=O)NC(=O)c2n(Cc3ccccc3)c(Cc4[nH]c5
    ccccc5n4)nc12; CCN1c2c(n(c(n2)Cc3[nH]c4c
    cccc4n3)Cc5ccccc5)C(=O)NC1=O    		 8-(1~{H}-benzimidazol-2-ylmethyl)-3-ethyl-7-(phenylmethyl)purine-2,6-dione
    24690
    JCT    		 1 C29 H28 N5 O5 Ru S InChI=1S/C24H29N5O4S.C5H5
    .H2O.Ru/c30-21(8-4-3-7-20
    -22-18(14-34-20)26-24(33)
    27-22)29-11-9-28(10-12-29
    )19-13-17(23(31)32)25-16-
    6-2-1-5-15(16)19;1-2-4-5-
    3-1;;/h1-2,5-6,13,18,20,2
    2H,3-4,7-12,14H2,(H,31,32
    )(H2,26,27,33);1-5H;1H2;/
    q;;;+2/p-2/t18-,20-,22-;;
    ;/m0.../s1;
    CQAGRAKHOFYKGA-XRCFJZOASA-L    		 c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([C]8[C]4[
    C]5[C]6[C]78)(OC3=O)[O])N9CCN(CC9)C(=O)C
    CCC[C@H]1[C@@H]2[C@H](CS1)NC(=O)N2; O.[R
    u]OC(=O)c1cc(N2CCN(CC2)C(=O)CCCC[C@@H]3S
    C[C@@H]4NC(=O)N[C@H]34)c5ccccc5n1.C6CCCC
    6; c1ccc2c(c1)C(=CC3=[N]2[Ru]4567([C]8[C
    ]4[C]5[C]6[C]78)(OC3=O)[O])N9CCN(CC9)C(=
    O)CCCCC1C2C(CS1)NC(=O)N2; O.[Ru]OC(=O)c1
    cc(N2CCN(CC2)C(=O)CCCC[CH]3SC[CH]4NC(=O)
    N[CH]34)c5ccccc5n1.C6CCCC6    		 biotinylated ruthenium cyclopentadienide
    24691
    JCU    		 4 C11 H13 N3 InChI=1S/C11H13N3/c1-13-7
    -9-4-2-3-8-5-6-14(10(8)9)
    11(13)12/h2-4,12H,5-7H2,1
    H3/b12-11-;
    QHQIGFVXRSNTKN-QXMHVHEDSA-N    		 CN1Cc2cccc3CCN(C1=N)c23; [H]/N=C\1/N(Cc2
    cccc3c2N1CC3)C; CN1Cc2cccc3c2N(C1=N)CC3    		 10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine
    24692
    JCV    		 71 C98 H193 O19 P InChI=1S/C98H193O19P/c1-7
    0-29-17-33-74(5)41-25-49-
    82(13)57-61-110-66-86(68-
    114-98-96(107)90(101)89(1
    00)88(65-99)116-98)112-63
    -59-84(15)51-27-43-76(7)3
    5-19-31-72(3)39-23-47-80(
    11)55-56-81(12)48-24-40-7
    3(4)32-20-36-77(8)44-28-5
    2-85(16)60-64-113-87(69-1
    15-118(108,109)117-97-94(
    105)92(103)91(102)93(104)
    95(97)106)67-111-62-58-83
    (14)50-26-42-75(6)34-18-3
    0-71(2)38-22-46-79(10)54-
    53-78(9)45-21-37-70/h70-1
    07H,17-69H2,1-16H3,(H,108
    ,109)/t70-,71-,72-,73-,74
    +,75+,76+,77+,78-,79-,80-
    ,81-,82+,83+,84+,85+,86-,
    87-,88+,89+,90-,91-,92-,9
    3+,94+,95+,96+,97-,98+/m0
    /s1;
    JZJZIEMIUITWCY-BEAKYOBHSA-N    		 C[C@@H]1CCC[C@H](C)CCC[C@H](C)CC[C@@H](C
    )CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCO
    C[C@@H](CO[P](O)(=O)O[C@H]2[C@H](O)[C@@H
    ](O)[C@H](O)[C@@H](O)[C@H]2O)OCC[C@H](C)
    CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CC[C@@H
    ](C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)
    CCO[C@@H](COCC[C@H](C)CCC1)CO[C@@H]3O[C@
    H](CO)[C@@H](O)[C@H](O)[C@H]3O; CC1CCCC(
    CCCC(CCOCC(OCCC(CCCC(CCCC(CCCC(CCC(CCCC(
    CCCC(CCCC(CCOC(COCCC(CCCC(CCCC(CCCC(CCC(
    CCC1)C)C)C)C)C)COP(=O)(O)OC2C(C(C(C(C2O)
    O)O)O)O)C)C)C)C)C)C)C)C)COC3C(C(C(C(O3)C
    O)O)O)O)C)C; C[C@H]1CCC[C@H](CCC[C@H](CC
    OC[C@H](OCC[C@@H](CCC[C@@H](CCC[C@@H](CC
    C[C@@H](CC[C@H](CCC[C@H](CCC[C@H](CCC[C@
    H](CCO[C@@H](COCC[C@@H](CCC[C@@H](CCC[C@
    @H](CCC[C@@H](CC[C@H](CCC1)C)C)C)C)C)COP
    (=O)(O)OC2[C@@H]([C@H](C([C@H]([C@H]2O)O
    )O)O)O)C)C)C)C)C)C)C)C)CO[C@H]3[C@@H]([C
    @H]([C@@H]([C@H](O3)CO)O)O)O)C)C; C[CH]1
    CCC[CH](C)CCC[CH](C)CC[CH](C)CCC[CH](C)C
    CC[CH](C)CCC[CH](C)CCOC[CH](CO[P](O)(=O)
    O[CH]2[CH](O)[CH](O)[CH](O)[CH](O)[CH]2O
    )OCC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C
    )CC[CH](C)CCC[CH](C)CCC[CH](C)CCC[CH](C)
    CCO[CH](COCC[CH](C)CCC1)CO[CH]3O[CH](CO)
    [CH](O)[CH](O)[CH]3O    		 [(2~{S},7~{R},11~{R},15~{S},19~{S},22~{S},26~{S},30~{R},34~{R},39~{S},43~{R},47~{R},51~{S},55~{S},58~{S},62~{S},66~{R},70~{R})-39-[[(2~{R},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-7,11,15,19,22,26,30,34,43,47,51,55,58,62,66,70-hexadecamethyl-1,4,37,40-tetraoxacyclodoheptacont-2-yl]methyl [(2~{R},3~{S},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl] hydrogen phosphate
    24693
    JCW    		 20 C17 H17 F N4 O InChI=1S/C17H17FN4O/c18-1
    6-13(15-6-9(17(19)23)3-4-
    20-15)5-10(8-21-16)12-7-1
    1-1-2-14(12)22-11/h3-6,8,
    11-12,14,22H,1-2,7H2,(H2,
    19,23)/t11-,12+,14+/m0/s1;
    FQBYLVVJPBRDCG-OUCADQQQSA-N    		 NC(=O)c1ccnc(c1)c2cc(cnc2F)[C@H]3C[C@@H]
    4CC[C@H]3N4; c1cnc(cc1C(=O)N)c2cc(cnc2F)
    C3CC4CCC3N4; c1cnc(cc1C(=O)N)c2cc(cnc2F)
    [C@H]3C[C@@H]4CC[C@H]3N4; NC(=O)c1ccnc(c
    1)c2cc(cnc2F)[CH]3C[CH]4CC[CH]3N4    		 2-[5-[(1~{R},2~{R},4~{S})-7-azabicyclo[2.2.1]heptan-2-yl]-2-fluoranyl-pyridin-3-yl]pyridine-4-carboxamide
    24694
    JCX
    ZINC000000406112    		 2 C10 H13 N O2 InChI=1S/C10H13NO2/c1-7(9
    (11)10(12)13)8-5-3-2-4-6-
    8/h2-7,9H,11H2,1H3,(H,12,
    13)/t7-,9+/m1/s1;
    IRZQDMYEJPNDEN-APPZFPTMSA-N    		 CC(c1ccccc1)C(C(=O)O)N; C[C@H](c1ccccc1)
    [C@@H](C(=O)O)N; C[C@@H]([C@H](N)C(O)=O)
    c1ccccc1; C[CH]([CH](N)C(O)=O)c1ccccc1    		 (2S,3R)-2-azanyl-3-phenyl-butanoic acid
    24695
    JCY    		 6 C25 H30 F N5 O InChI=1S/C25H30FN5O/c1-16
    -20(17(2)30(5)27-16)11-12
    -32-25-14-19(26)8-9-21(25
    )18-7-10-24-22(13-18)23(1
    5-29(3)4)28-31(24)6/h7-10
    ,13-14H,11-12,15H2,1-6H3;
    YEOAAQMCKFJWKF-UHFFFAOYSA-N    		 CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)cc3OCCc4
    c(C)nn(C)c4C; Cc1c(c(n(n1)C)C)CCOc2cc(cc
    c2c3ccc4c(c3)c(nn4C)CN(C)C)F; c1c4c(cc(c
    1)c2c(cc(cc2)F)OCCc3c(n(C)nc3C)C)c(CN(C)
    C)nn4C    		 1-(5-{4-fluoro-2-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethoxy]phenyl}-1-methyl-1H-indazol-3-yl)-N,N-dimethylmethanamine
    24696
    JCZ
    CHEMBL4475938    		 2 C11 H10 N4 InChI=1S/C11H10N4/c12-11-
    6-10(14-15-11)8-2-1-7-3-4
    -13-9(7)5-8/h1-6,13H,(H3,
    12,14,15);
    WGNBSWSUVHVDSW-UHFFFAOYSA-N    		 c1cc(cc2c1cc[nH]2)c3cc([nH]n3)N; Nc1[nH]
    nc(c1)c2ccc3cc[nH]c3c2    		 3-(1~{H}-indol-6-yl)-1~{H}-pyrazol-5-amine
    24697
    JD1
    CHEMBL2088338
    ZINC000084742447    		 1 C15 H20 N2 O7 P2 InChI=1S/C15H20N2O7P2/c1-
    10(2)24-14-5-3-11(4-6-14)
    12-7-13(9-16-8-12)17-15(2
    5(18,19)20)26(21,22)23/h3
    -10,15,17H,1-2H3,(H2,18,1
    9,20)(H2,21,22,23);
    AEYMCQCOKHXTEC-UHFFFAOYSA-N    		 O=P(O)(O)C(Nc1cc(cnc1)c2ccc(OC(C)C)cc2)P
    (=O)(O)O; CC(C)Oc1ccc(cc1)c2cc(cnc2)NC(P
    (=O)(O)O)P(=O)(O)O; CC(C)Oc1ccc(cc1)c2cn
    cc(NC([P](O)(O)=O)[P](O)(O)=O)c2    		 [({5-[4-(propan-2-yloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
    24698
    JD2
    CHEMBL4454013    		 2 C18 H14 N6 InChI=1S/C18H14N6/c19-10-
    15-17(22-23-18(15)20)13-5
    -4-12-6-8-24(16(12)9-13)1
    1-14-3-1-2-7-21-14/h1-9H,
    11H2,(H3,20,22,23);
    OGAVRMBWGWENPE-UHFFFAOYSA-N    		 Nc1[nH]nc(c2ccc3ccn(Cc4ccccn4)c3c2)c1C#N
    ; c1ccnc(c1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4
    )N)C#N    		 5-azanyl-3-[1-(pyridin-2-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24699
    JD3
    ZINC000001601575    		 1 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-7(
    11(13)12(15)16)9-6-14-10-
    5-3-2-4-8(9)10/h2-7,11,14
    H,13H2,1H3,(H,15,16)/t7-,
    11+/m1/s1;
    CZSQAYAIWDEOSA-HQJQHLMTSA-N    		 CC(c1c[nH]c2c1cccc2)C(C(=O)O)N; C[C@H](c
    1c[nH]c2c1cccc2)[C@@H](C(=O)O)N; C[C@@H]
    ([C@H](N)C(O)=O)c1c[nH]c2ccccc12; C[CH](
    [CH](N)C(O)=O)c1c[nH]c2ccccc12    		 (2S,3R)-2-azanyl-3-(1H-indol-3-yl)butanoic acid
    24700
    JD5
    CHEMBL2088339
    ZINC000084739116    		 3 C15 H18 N2 O7 P2 InChI=1S/C15H18N2O7P2/c18
    -25(19,20)15(26(21,22)23)
    17-12-7-11(8-16-9-12)10-1
    -3-13(4-2-10)24-14-5-6-14
    /h1-4,7-9,14-15,17H,5-6H2
    ,(H2,18,19,20)(H2,21,22,2
    3);
    QCLQOQRSHDMFKS-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(cnc2)NC(P(=O)(O)O)P(=O)(O)
    O)OC3CC3; O[P](O)(=O)C(Nc1cncc(c1)c2ccc(
    OC3CC3)cc2)[P](O)(O)=O; O=P(O)(O)C(Nc1cc
    (cnc1)c3ccc(OC2CC2)cc3)P(=O)(O)O    		 [({5-[4-(cyclopropyloxy)phenyl]pyridin-3-yl}amino)methanediyl]bis(phosphonic acid)
    24701
    JD6
    CHEMBL4548867
    ZINC000000169546    		 4 C10 H11 N3 InChI=1S/C10H11N3/c1-6-7(
    2)13-10-5-8(11)3-4-9(10)1
    2-6/h3-5H,11H2,1-2H3;
    QBZGAULXCVZXFL-UHFFFAOYSA-N    		 Nc1cc2nc(C)c(C)nc2cc1; Cc1c(nc2cc(ccc2n1
    )N)C; Cc1nc2ccc(N)cc2nc1C    		 2,3-dimethylquinoxalin-6-amine
    24702
    JD7
    CHEMBL31215
    ZINC000000006398    		 2 C14 H13 N3 InChI=1S/C14H13N3/c15-8-1
    1-4-6-12(7-5-11)14-3-1-2-
    13-9-16-10-17(13)14/h4-7,
    9-10,14H,1-3H2/t14-/m0/s1;
    CLPFFLWZZBQMAO-AWEZNQCLSA-N    		 c1cc(ccc1C#N)C2CCCc3n2cnc3; c1cc(ccc1C#N
    )[C@@H]2CCCc3n2cnc3; C1Cc3n(C(C1)c2ccc(c
    c2)C#N)cnc3; N#Cc1ccc(cc1)[C@@H]2CCCc3cn
    cn23; N#Cc1ccc(cc1)[CH]2CCCc3cncn23    		 4-[(5S)-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl]benzonitrile;
    fadrozole
    24703
    JD8    		 2 C19 H22 N6 InChI=1S/C19H22N6/c1-24-8
    -3-2-4-15(24)12-25-9-7-13
    -5-6-14(10-17(13)25)18-16
    (11-20)19(21)23-22-18/h5-
    7,9-10,15H,2-4,8,12H2,1H3
    ,(H3,21,22,23)/t15-/m1/s1;
    SXMWJVDDIHQQEA-OAHLLOKOSA-N    		 CN1CCCCC1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)
    C#N; CN1CCCC[CH]1Cn2ccc3ccc(cc23)c4n[nH]
    c(N)c4C#N; CN1CCCC[C@@H]1Cn2ccc3ccc(cc23
    )c4n[nH]c(N)c4C#N; CN1CCCC[C@@H]1Cn2ccc3
    c2cc(cc3)c4c(c([nH]n4)N)C#N    		 5-azanyl-3-[1-[[(2~{R})-1-methylpiperidin-2-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24704
    JD9    		 2 C29 H28 O10 InChI=1S/C29H28O10/c1-10(
    30)6-12-18-19-13(7-11(2)3
    1)29(39-5)27(36)22-16(34)
    9-17(37-3)23(25(19)22)20-
    14(32)8-15(33)21(24(18)20
    )26(35)28(12)38-4/h8-11,3
    0-34H,6-7H2,1-5H3/t10-,11
    -/m1/s1;
    SZXDWEFJNLPCTA-GHMZBOCLSA-N    		 CC(CC1=C(C(=O)c2c(cc(c3c2c1c4c5c3c(cc(c5
    C(=O)C(=C4CC(C)O)OC)O)OC)O)O)OC)O; COc1c
    c(O)c2C(=O)C(=C(C[C@@H](C)O)c3c4C(=C(OC)
    C(=O)c5c(O)cc(O)c(c1c23)c45)C[C@@H](C)O)
    OC; C[C@H](CC1=C(C(=O)c2c(cc(c3c2c1c4c5c
    3c(cc(c5C(=O)C(=C4C[C@@H](C)O)OC)O)OC)O)
    O)OC)O; COc1cc(O)c2C(=O)C(=C(C[CH](C)O)c
    3c4C(=C(OC)C(=O)c5c(O)cc(O)c(c1c23)c45)C
    [CH](C)O)OC    		 2,6,11-trimethoxy-4,7,9-tris(oxidanyl)-1,12-bis[(2R)-2-oxidanylpropyl]perylene-3,10-dione
    24705
    JDA
    CHEMBL3182437
    ZINC000098023188    		 3 C23 H24 N6 InChI=1S/C23H24N6/c1-16(2
    )20-6-4-5-7-21(20)23-24-1
    4-17(3)22(27-23)25-15-18-
    8-10-19(11-9-18)29-13-12-
    26-28-29/h4-14,16H,15H2,1
    -3H3,(H,24,25,27);
    VUIRVWPJNKZOSS-UHFFFAOYSA-N    		 CC(C)c1ccccc1c2ncc(C)c(NCc3ccc(cc3)n4ccn
    n4)n2; Cc1cnc(nc1NCc2ccc(cc2)n3ccnn3)c4c
    cccc4C(C)C    		 5-methyl-2-(2-propan-2-ylphenyl)-~{N}-[[4-(1,2,3-triazol-1-yl)phenyl]methyl]pyrimidin-4-amine
    24706
    JDB
    CHEMBL3991216
    ZINC000098209040    		 2 C18 H16 N2 O5 InChI=1S/C18H16N2O5/c1-25
    -13-6-5-11-4-2-10(8-12(11
    )9-13)3-7-14-15(17(22)23)
    19-18(24)20-16(14)21/h2,4
    -6,8-9H,3,7H2,1H3,(H,22,2
    3)(H2,19,20,21,24);
    BIZXBPHEWFJZCA-UHFFFAOYSA-N    		 COc1ccc2ccc(cc2c1)CCC3=C(NC(=O)NC3=O)C(=
    O)O; O=C1NC(C(=O)O)=C(C(=O)N1)CCc3cc2cc(
    OC)ccc2cc3; COc1ccc2ccc(CCC3=C(NC(=O)NC3
    =O)C(O)=O)cc2c1    		 5-[2-(7-methoxynaphthalen-2-yl)ethyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    24707
    JDC
    CHEMBL415247
    ZINC000003940643    		 4 C28 H39 N3 O3 InChI=1S/C28H39N3O3/c1-18
    (2)26(30-27(34)25-13-20-8
    -9-24(33)12-21(20)15-29-2
    5)17-31-11-10-28(4,19(3)1
    6-31)22-6-5-7-23(32)14-22
    /h5-9,12,14,18-19,25-26,2
    9,32-33H,10-11,13,15-17H2
    ,1-4H3,(H,30,34)/t19-,25+
    ,26+,28+/m0/s1;
    ZLVXBBHTMQJRSX-VMGNSXQWSA-N    		 CC1CN(CCC1(C)c2cccc(c2)O)CC(C(C)C)NC(=O)
    C3Cc4ccc(cc4CN3)O; C[C@H]1CN(CC[C@@]1(C)
    c2cccc(c2)O)C[C@H](C(C)C)NC(=O)[C@H]3Cc4
    ccc(cc4CN3)O; O=C(NC(CN2CCC(c1cccc(O)c1)
    (C(C2)C)C)C(C)C)C4NCc3cc(O)ccc3C4; CC(C)
    [CH](CN1CC[C](C)([CH](C)C1)c2cccc(O)c2)N
    C(=O)[CH]3Cc4ccc(O)cc4CN3; CC(C)[C@@H](C
    N1CC[C@](C)([C@@H](C)C1)c2cccc(O)c2)NC(=
    O)[C@H]3Cc4ccc(O)cc4CN3    		 (3R)-7-hydroxy-N-{(2S)-1-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]-3-methylbutan-2-yl}-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
    24708
    JDD
    CHEMBL4163218
    ZINC000584905575    		 1 C24 H28 N6 O2 InChI=1S/C24H28N6O2/c1-25
    -23(31)18-29(20-10-15-28(
    16-11-20)22-5-2-3-12-26-2
    2)24(32)17-19-6-8-21(9-7-
    19)30-14-4-13-27-30/h2-9,
    12-14,20H,10-11,15-18H2,1
    H3,(H,25,31);
    YEXLLXYWKQMRML-UHFFFAOYSA-N    		 CNC(=O)CN(C1CCN(CC1)c2ccccn2)C(=O)Cc3ccc
    (cc3)n4cccn4    		 N-[2-(methylamino)-2-oxidanylidene-ethyl]-2-(4-pyrazol-1-ylphenyl)-N-(1-pyridin-2-ylpiperidin-4-yl)ethanamide
    24709
    JDE
    CHEMBL4447182    		 2 C17 H15 N3 O3 InChI=1S/C17H15N3O3/c1-22
    -16-6-12(11-23-17(21)15-9
    -19-20-10-15)5-14(7-16)13
    -3-2-4-18-8-13/h2-10H,11H
    2,1H3,(H,19,20);
    JWEGKKOSKAIWMV-UHFFFAOYSA-N    		 COc1cc(COC(=O)c2c[nH]nc2)cc(c1)c3cccnc3;
    COc1cc(cc(c1)c2cccnc2)COC(=O)c3c[nH]nc3    		 (3-methoxy-5-pyridin-3-yl-phenyl)methyl 1~{H}-pyrazole-4-carboxylate
    24710
    JDF
    ZINC000140302291    		 1 C26 H40 O8 InChI=1S/C26H40O8/c1-14-1
    1-25-9-5-16-23(2,17(25)6-
    10-26(14,32)13-25)7-4-8-2
    4(16,3)22(31)34-21-20(30)
    19(29)18(28)15(12-27)33-2
    1/h15-21,27-30,32H,1,4-13
    H2,2-3H3/t15-,16+,17+,18-
    ,19+,20-,21+,23-,24-,25-,
    26+/m1/s1;
    OQPOFZJZPYRNFF-CULFPKEHSA-N    		 C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[
    C@](O)(CC[C@@H]23)C4)C(=O)O[C@@H]5O[C@H]
    (CO)[C@@H](O)[C@H](O)[C@H]5O; C[C]12CCC[
    C](C)([CH]1CC[C]34CC(=C)[C](O)(CC[CH]23)
    C4)C(=O)O[CH]5O[CH](CO)[CH](O)[CH](O)[CH
    ]5O; C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H
    ]2CC[C@](C3)(C(=C)C4)O)(C)C(=O)O[C@H]5[C
    @@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O; CC1
    2CCCC(C1CCC34C2CCC(C3)(C(=C)C4)O)(C)C(=O
    )OC5C(C(C(C(O5)CO)O)O)O    		 steviol-19-o-glucoside
    24711
    JDG
    CHEMBL4454542    		 7 C31 H49 N5 O2 InChI=1S/C31H49N5O2/c1-23
    (2)36-17-12-25(13-18-36)3
    3-31-26-20-29(37-3)30(38-
    19-9-16-35-14-7-8-15-35)2
    1-27(26)34-28(22-32-31)24
    -10-5-4-6-11-24/h20-21,23
    -25H,4-19,22H2,1-3H3,(H,3
    2,33);
    CEYUGMZUIYBLTQ-UHFFFAOYSA-N    		 COc1cc2C(=NCC(=Nc2cc1OCCCN3CCCC3)C4CCCCC
    4)NC5CCN(CC5)C(C)C; C1N(CCC1)CCCOc5c(cc2
    c(N=C(CN=C2NC3CCN(CC3)C(C)C)C4CCCCC4)c5)
    OC; CC(C)N1CCC(CC1)NC2=NCC(=Nc3c2cc(c(c3
    )OCCCN4CCCC4)OC)C5CCCCC5    		 2-cyclohexyl-7-methoxy-N-[1-(propan-2-yl)piperidin-4-yl]-8-[3-(pyrrolidin-1-yl)propoxy]-3H-1,4-benzodiazepin-5-amine
    24712
    JDH
    CHEMBL4457380    		 2 C25 H27 N7 InChI=1S/C25H27N7/c1-30-1
    0-12-31(13-11-30)16-18-2-
    4-19(5-3-18)17-32-9-8-20-
    6-7-21(14-23(20)32)24-22(
    15-26)25(27)29-28-24/h2-9
    ,14H,10-13,16-17H2,1H3,(H
    3,27,28,29);
    DTFOFBCTICVEIL-UHFFFAOYSA-N    		 CN1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc4)c5
    c(c([nH]n5)N)C#N; CN1CCN(CC1)Cc2ccc(Cn3c
    cc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2    		 5-azanyl-3-[1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24713
    JDJ    		 1 C30 H54 O9 InChI=1S/C30H54O9/c1-29(2
    ,3)26-30(4,5)27-6-8-28(9-
    7-27)39-25-24-38-23-22-37
    -21-20-36-19-18-35-17-16-
    34-15-14-33-13-12-32-11-1
    0-31/h6-9,31H,10-26H2,1-5
    H3;
    OJLRAIOADFIRJN-UHFFFAOYSA-N    		 CC(CC(C)(c1ccc(cc1)OCCOCCOCCOCCOCCOCCOCC
    OCCO)C)(C)C; CC(C)(C)CC(C)(C)c1ccc(cc1)O
    CCOCCOCCOCCOCCOCCOCCOCCO; CC(C)(C)CC(C)(
    C)c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCO)cc1    		 23-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]-3,6,9,12,15,18,21-heptaoxatricosan-1-ol;
    Anapoe-X-114
    24714
    JDK
    CHEMBL4459768    		 2 C24 H27 N5 InChI=1S/C24H27N5/c25-24-
    15-22(26-27-24)21-9-8-20-
    10-13-29(23(20)14-21)17-1
    9-6-4-18(5-7-19)16-28-11-
    2-1-3-12-28/h4-10,13-15H,
    1-3,11-12,16-17H2,(H3,25,
    26,27);
    VDYQWEHGAZCAGH-UHFFFAOYSA-N    		 Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCCC5)
    cc4)c3c2; c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc(
    [nH]n4)N)CN5CCCCC5    		 3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
    24715
    JDL    		 4 C11 H12 F N3 InChI=1S/C11H12FN3/c1-14-
    6-8-5-9(12)4-7-2-3-15(10(
    7)8)11(14)13/h4-5,13H,2-3
    ,6H2,1H3/b13-11-;
    FHPIUPDPCMWKJY-QBFSEMIESA-N    		 CN1Cc2cc(cc3c2N(C1=N)CC3)F; CN1Cc2cc(F)c
    c3CCN(C1=N)c23; [H]/N=C\1/N(Cc2cc(cc3c2N
    1CC3)F)C    		 6-fluoranyl-10-methyl-1,10-diazatricyclo[6.3.1.0^{4,12}]dodeca-4,6,8(12)-trien-11-imine
    24716
    JDM
    CHEMBL3990421
    ZINC000098209041    		 2 C14 H14 N2 O5 InChI=1S/C14H14N2O5/c17-7
    -9-4-2-1-3-8(9)5-6-10-11(
    13(19)20)15-14(21)16-12(1
    0)18/h1-4,17H,5-7H2,(H,19
    ,20)(H2,15,16,18,21);
    MDVINTUDORARNK-UHFFFAOYSA-N    		 c1ccc(c(c1)CCC2=C(NC(=O)NC2=O)C(=O)O)CO;
    OCc1ccccc1CCC2=C(NC(=O)NC2=O)C(O)=O; O=
    C1NC(C(=O)O)=C(C(=O)N1)CCc2ccccc2CO    		 5-{2-[2-(hydroxymethyl)phenyl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid
    24717
    JDN
    CHEMBL342460
    ZINC000169743260    		 1 C8 H8 B N O2 InChI=1S/C8H8BNO2/c11-9(1
    2)7-1-2-8-6(5-7)3-4-10-8/
    h1-5,10-12H;
    VHADYSUJZAPXOW-UHFFFAOYSA-N    		 B(c1ccc2c(c1)cc[nH]2)(O)O; OB(O)c1ccc2[n
    H]ccc2c1    		 1~{H}-indol-5-ylboronic acid
    24718
    JDO
    CHEMBL3286747    		 1 C50 H80 O28 InChI=1S/C50H80O28/c1-18-
    11-49-9-5-24-47(2,7-4-8-4
    8(24,3)46(68)77-44-39(34(
    64)29(59)22(15-54)72-44)7
    5-42-36(66)32(62)27(57)20
    (13-52)70-42)25(49)6-10-5
    0(18,17-49)78-45-40(76-43
    -37(67)33(63)28(58)21(14-
    53)71-43)38(30(60)23(16-5
    5)73-45)74-41-35(65)31(61
    )26(56)19(12-51)69-41/h19
    -45,51-67H,1,4-17H2,2-3H3
    /t19-,20-,21-,22-,23-,24+
    ,25+,26-,27-,28-,29-,30-,
    31+,32+,33+,34+,35-,36-,3
    7-,38+,39-,40-,41+,42+,43
    +,44+,45+,47-,48-,49-,50+
    /m1/s1;
    RPYRMTHVSUWHSV-CUZJHZIBSA-N    		 C[C@@]12CCC[C@](C)([C@H]1CC[C@]34CC(=C)[
    C@](CC[C@@H]23)(C4)O[C@@H]5O[C@H](CO)[C@
    @H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O)[
    C@H](O)[C@H]6O)[C@H]5O[C@@H]7O[C@H](CO)[
    C@@H](O)[C@H](O)[C@H]7O)C(=O)O[C@@H]8O[C
    @H](CO)[C@@H](O)[C@H](O)[C@H]8O[C@@H]9O[
    C@H](CO)[C@@H](O)[C@H](O)[C@H]9O; C[C@@]
    12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3
    )(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@
    H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C
    @H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@
    H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@
    H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[
    C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O; CC
    12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C
    (C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C
    (C(C(O7)CO)O)O)O)(C)C(=O)OC8C(C(C(C(O8)C
    O)O)O)OC9C(C(C(C(O9)CO)O)O)O; C[C]12CCC[
    C](C)([CH]1CC[C]34CC(=C)[C](CC[CH]23)(C4
    )O[CH]5O[CH](CO)[CH](O)[CH](O[CH]6O[CH](
    CO)[CH](O)[CH](O)[CH]6O)[CH]5O[CH]7O[CH]
    (CO)[CH](O)[CH](O)[CH]7O)C(=O)O[CH]8O[CH
    ](CO)[CH](O)[CH](O)[CH]8O[CH]9O[CH](CO)[
    CH](O)[CH](O)[CH]9O    		 rebaudioside D
    24719
    JDP
    CHEMBL3747513
    DB16874
    ZINC000208076131    		 36 C24 H23 N5 O2 InChI=1S/C24H23N5O2/c1-15
    -12-18-17(22(25)30)8-5-9-
    21(18)29(15)24-27-20-10-1
    1-31-14-19(20)23(28-24)26
    -13-16-6-3-2-4-7-16/h2-9,
    12H,10-11,13-14H2,1H3,(H2
    ,25,30)(H,26,27,28);
    RDALZZCKQFLGJP-UHFFFAOYSA-N    		 c5cccc(CNc3nc(n2c1cccc(C(=O)N)c1cc2C)nc4
    c3COCC4)c5; Cc1cc2c(cccc2C(N)=O)n1c3nc4C
    COCc4c(NCc5ccccc5)n3; Cc1cc2c(cccc2n1c3n
    c4c(c(n3)NCc5ccccc5)COCC4)C(=O)N    		 1-[4-(benzylamino)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]-2-methyl-1H-indole-4-carboxamide
    24720
    JDQ
    CHEMBL4537315    		 2 C18 H16 N4 InChI=1S/C18H16N4/c19-18-
    11-16(20-21-18)15-7-6-14-
    8-9-22(17(14)10-15)12-13-
    4-2-1-3-5-13/h1-11H,12H2,
    (H3,19,20,21);
    IXGUTMYAJBKSPV-UHFFFAOYSA-N    		 c1ccc(cc1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)N;
    Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4)c3c2    		 3-[1-(phenylmethyl)indol-6-yl]-1~{H}-pyrazol-5-amine
    24721
    JDR
    CHEMBL1233735
    ZINC000058649837    		 1 C13 H13 Cl N4 O3 S2 InChI=1S/C13H13ClN4O3S2/c
    1-22-13-17-11(14)10(7-19)
    12(18-13)16-6-8-2-4-9(5-3
    -8)23(15,20)21/h2-5,7H,6H
    2,1H3,(H2,15,20,21)(H,16,
    17,18);
    NPWLBLGDDVPXFE-UHFFFAOYSA-N    		 CSc1nc(Cl)c(C=O)c(NCc2ccc(cc2)[S](N)(=O)
    =O)n1; O=S(=O)(N)c1ccc(cc1)CNc2nc(SC)nc(
    Cl)c2C=O; CSc1nc(c(c(n1)Cl)C=O)NCc2ccc(c
    c2)S(=O)(=O)N    		 4-({[6-chloro-5-formyl-2-(methylsulfanyl)pyrimidin-4-yl]amino}methyl)benzenesulfonamide;
    4-{[N-(6-chloro-5-formyl-2-methylthiopyrimidin-4-yl)amino]methyl}benzenesulfonamide
    24722
    JDS    		 2 C23 H25 Cl N4 O2 InChI=1S/C23H25ClN4O2/c24
    -15-8-10-20-18(13-15)23(1
    7-6-1-2-7-19(17)28-20)25-
    12-4-3-5-16-9-11-22(29)21
    (27-16)14-26-30/h8-11,13-
    14,29-30H,1-7,12H2,(H,25,
    28)/b26-14-;
    AEGVBHAVNJPGMI-WGARJPEWSA-N    		 ON=Cc1nc(CCCCNc2c3CCCCc3nc4ccc(Cl)cc24)c
    cc1O; O\N=C/c1nc(CCCCNc2c3CCCCc3nc4ccc(C
    l)cc24)ccc1O; c1cc2c(cc1Cl)c(c3c(n2)CCCC
    3)NCCCCc4ccc(c(n4)/C=N\O)O; c1cc2c(cc1Cl
    )c(c3c(n2)CCCC3)NCCCCc4ccc(c(n4)C=NO)O    		 6-[4-[(7-chloranyl-1,2,3,4-tetrahydroacridin-9-yl)amino]butyl]-2-[(~{Z})-hydroxyiminomethyl]pyridin-3-ol
    24723
    JDT    		 0 C11 H17 N2 O8 P InChI=1S/C11H17N2O8P/c1-2
    -6-4-13(11(16)12-10(6)15)
    9-3-7(14)8(21-9)5-20-22(1
    7,18)19/h4,7-9,14H,2-3,5H
    2,1H3,(H,12,15,16)(H2,17,
    18,19)/t7-,8+,9+/m0/s1;
    PKJQLAZOOFOCPH-DJLDLDEBSA-N    		 CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O
    2)COP(=O)(O)O)O; CCC1=CN([C@H]2C[C@H](O)
    [C@@H](CO[P](O)(O)=O)O2)C(=O)NC1=O; O=P(
    O)(O)OCC2OC(N1C(=O)NC(=O)C(=C1)CC)CC2O;
    CCC1=CN([CH]2C[CH](O)[CH](CO[P](O)(O)=O)
    O2)C(=O)NC1=O; CCC1=CN(C(=O)NC1=O)C2CC(C
    (O2)COP(=O)(O)O)O    		 2'-deoxy-5-ethyluridine 5'-(dihydrogen phosphate)
    24724
    JDU    		 2 C22 H19 N5 O3 InChI=1S/C22H19N5O3/c1-15
    -19(26-21(30-15)16-6-3-2-
    4-7-16)9-11-27-10-5-8-18(
    22(27)29)20(28)25-17-12-2
    3-14-24-13-17/h2-8,10,12-
    14H,9,11H2,1H3,(H,25,28);
    PWKJVHWKTQIQLJ-UHFFFAOYSA-N    		 Cc1oc(nc1CCN2C=CC=C(C(=O)Nc3cncnc3)C2=O)
    c4ccccc4; O=C(Nc1cncnc1)C1=CC=CN(CCc2nc(
    oc2C)c2ccccc2)C1=O; Cc1c(nc(o1)c2ccccc2)
    CCN3C=CC=C(C3=O)C(=O)Nc4cncnc4    		 1-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-2-oxo-N-(pyrimidin-5-yl)-1,2-dihydropyridine-3-carboxamide
    24725
    JDV    		 3 C33 H41 F N4 O7 S2 InChI=1S/C33H41FN4O7S2/c1
    -18(2)14-38(47(41,42)23-9
    -10-26-29(13-23)46-32(36-
    26)35-22-7-8-22)15-28(39)
    27(11-19-3-5-21(34)6-4-19
    )37-33(40)45-30-20-12-24-
    25(30)17-44-31(24)43-16-2
    0/h3-6,9-10,13,18,20,22,2
    4-25,27-28,30-31,39H,7-8,
    11-12,14-17H2,1-2H3,(H,35
    ,36)(H,37,40)/t20-,24-,25
    -,27+,28-,30+,31+/m1/s1;
    VBIMXFCGAZTEQB-LZEUUTFHSA-N    		 CC(C)CN(C[C@H]([C@H](Cc1ccc(cc1)F)NC(=O)
    O[C@H]2[C@@H]3C[C@@H]4[C@H]2CO[C@@H]4OC3
    )O)S(=O)(=O)c5ccc6c(c5)sc(n6)NC7CC7; CC(
    C)CN(C[CH](O)[CH](Cc1ccc(F)cc1)NC(=O)O[C
    H]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)(=O
    )c5ccc6nc(NC7CC7)sc6c5; CC(C)CN(CC(C(Cc1
    ccc(cc1)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O
    )(=O)c5ccc6c(c5)sc(n6)NC7CC7; CC(C)CN(C[
    C@@H](O)[C@H](Cc1ccc(F)cc1)NC(=O)O[C@H]2
    [C@H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(
    =O)c5ccc6nc(NC7CC7)sc6c5; C21OCC3C(C(CO1
    )C2C3)OC(NC(C(CN(CC(C)C)S(c4cc5c(cc4)nc(
    s5)NC6CC6)(=O)=O)O)Cc7ccc(F)cc7)=O    		 (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(4-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
    24726
    JDW
    CHEMBL134361
    ZINC000027419987    		 1 C23 H24 N2 InChI=1S/C23H24N2/c1-3-24
    -20(15-13-18-9-5-7-11-22(
    18)24)17-21-16-14-19-10-6
    -8-12-23(19)25(21)4-2/h5-
    16H,3-4,17H2,1-2H3/q+2;
    LVEPVOGKAJXFDF-UHFFFAOYSA-N    		 CC[n+]1c(ccc2c1cccc2)Cc3ccc4ccccc4[n+]3C
    C; CC[n+]1c(Cc2ccc3ccccc3[n+]2CC)ccc4ccc
    cc14    		 1-ethyl-2-[(1-ethylquinolin-2-yl)methyl]quinoline
    24727
    JDX
    ZINC000095921394    		 4 C26 H28 N2 O5 InChI=1S/C26H28N2O5/c1-28
    (17-20-8-6-10-23(33-3)24(
    20)26(30)31)16-19-7-4-5-9
    -22(19)25(29)27-15-18-11-
    13-21(32-2)14-12-18/h4-14
    H,15-17H2,1-3H3,(H,27,29)
    (H,30,31);
    OZXTYFPVKCOLRF-UHFFFAOYSA-N    		 CN(Cc1ccccc1C(=O)NCc2ccc(cc2)OC)Cc3cccc(
    c3C(=O)O)OC; COc1ccc(CNC(=O)c2ccccc2CN(C
    )Cc3cccc(OC)c3C(O)=O)cc1; O=C(NCc1ccc(OC
    )cc1)c2ccccc2CN(C)Cc3cccc(OC)c3C(=O)O    		 2-methoxy-6-[[[2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl-methyl-amino]methyl]benzoic acid
    24728
    JDY    		 3 C33 H41 F N4 O7 S2 InChI=1S/C33H41FN4O7S2/c1
    -18(2)14-38(47(41,42)23-8
    -9-26-29(13-23)46-32(36-2
    6)35-22-6-7-22)15-28(39)2
    7(11-19-4-3-5-21(34)10-19
    )37-33(40)45-30-20-12-24-
    25(30)17-44-31(24)43-16-2
    0/h3-5,8-10,13,18,20,22,2
    4-25,27-28,30-31,39H,6-7,
    11-12,14-17H2,1-2H3,(H,35
    ,36)(H,37,40)/t20-,24-,25
    -,27+,28-,30+,31+/m1/s1;
    JQZKWUOMGKUWLH-LZEUUTFHSA-N    		 CC(C)CN(C[CH](O)[CH](Cc1cccc(F)c1)NC(=O)
    O[CH]2[CH]3CO[CH]4OC[CH]2[CH]4C3)[S](=O)
    (=O)c5ccc6nc(NC7CC7)sc6c5; CC(C)CN(C[C@@
    H](O)[C@H](Cc1cccc(F)c1)NC(=O)O[C@H]2[C@
    H]3CO[C@H]4OC[C@@H]2[C@H]4C3)[S](=O)(=O)
    c5ccc6nc(NC7CC7)sc6c5; CC(C)CN(CC(C(Cc1c
    ccc(c1)F)NC(=O)OC2C3CC4C2COC4OC3)O)S(=O)
    (=O)c5ccc6c(c5)sc(n6)NC7CC7; CC(C)CN(C[C
    @H]([C@H](Cc1cccc(c1)F)NC(=O)O[C@H]2[C@@
    H]3C[C@@H]4[C@H]2CO[C@@H]4OC3)O)S(=O)(=O
    )c5ccc6c(c5)sc(n6)NC7CC7; C21OCC3C(C(CO1
    )C2C3)OC(NC(C(CN(CC(C)C)S(c4cc5c(cc4)nc(
    s5)NC6CC6)(=O)=O)O)Cc7cccc(c7)F)=O    		 (3S,3aR,5R,7aS,8S)-hexahydro-4H-3,5-methanofuro[2,3-b]pyran-8-yl [(2S,3R)-4-[{[2-(cyclopropylamino)-1,3-benzothiazol-6-yl]sulfonyl}(2-methylpropyl)amino]-1-(3-fluorophenyl)-3-hydroxybutan-2-yl]carbamate
    24729
    JE0
    CHEMBL5200009    		 1 C14 H14 Cl N3 O2 InChI=1S/C14H14ClN3O2/c1-
    7(12-13(19)18-14(16-2)20-
    12)8-6-17-10-5-3-4-9(15)1
    1(8)10/h3-7,12,17H,1-2H3,
    (H,16,18,19)/t7-,12+/m1/s
    1;
    YMXVJMTTWGZCKW-KRTXAFLBSA-N    		 CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc(
    Cl)c23; CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c
    [nH]c3cccc(Cl)c23; C[C@H](c1c[nH]c2c1c(c
    cc2)Cl)[C@H]3C(=O)N=C(O3)NC; CC(c1c[nH]c
    2c1c(ccc2)Cl)C3C(=O)N=C(O3)NC    		 (5S)-5-[(1R)-1-(4-chloranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one
    24730
    JE1
    CHEMBL4523033    		 2 C17 H20 F3 N5 O S InChI=1S/C17H20F3N5OS/c1-
    16(10-21)4-7-25(8-5-16)15
    -23-9-12(14(26)24-15)27-1
    1-3-2-6-22-13(11)17(18,19
    )20/h2-3,6,9H,4-5,7-8,10,
    21H2,1H3,(H,23,24,26);
    OWJVXNYVTUXGIY-UHFFFAOYSA-N    		 C2(C(Sc1c(C(F)(F)F)nccc1)=CN=C(N2)N3CCC(
    CN)(C)CC3)=O; CC1(CN)CCN(CC1)C2=NC=C(Sc3
    cccnc3C(F)(F)F)C(=O)N2; CC1(CCN(CC1)C2=N
    C=C(C(=O)N2)Sc3cccnc3C(F)(F)F)CN    		 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-{[2-(trifluoromethyl)pyridin-3-yl]sulfanyl}pyrimidin-4(3H)-one
    24731
    JE2
    CHEMBL300891
    DB02668    		 8 C32 H37 N3 O5 S InChI=1S/C32H37N3O5S/c1-2
    0-11-8-9-14-23(20)18-33-3
    0(39)28-32(3,4)41-19-35(2
    8)31(40)27(37)25(17-22-12
    -6-5-7-13-22)34-29(38)24-
    15-10-16-26(36)21(24)2/h5
    -16,25,27-28,36-37H,17-19
    H2,1-4H3,(H,33,39)(H,34,3
    8)/t25-,27-,28+/m0/s1;
    CUFQBQOBLVLKRF-RZDMPUFOSA-N    		 Cc1ccccc1CNC(=O)[C@H]2N(CSC2(C)C)C(=O)[C
    @@H](O)[C@H](Cc3ccccc3)NC(=O)c4cccc(O)c4
    C; Cc1ccccc1CNC(=O)[C@@H]2C(SCN2C(=O)[C@
    H]([C@H](Cc3ccccc3)NC(=O)c4cccc(c4C)O)O)
    (C)C; Cc1ccccc1CNC(=O)[CH]2N(CSC2(C)C)C(
    =O)[CH](O)[CH](Cc3ccccc3)NC(=O)c4cccc(O)
    c4C; Cc1ccccc1CNC(=O)C2C(SCN2C(=O)C(C(Cc
    3ccccc3)NC(=O)c4cccc(c4C)O)O)(C)C; O=C(N
    Cc1ccccc1C)C4N(C(=O)C(O)C(NC(=O)c2cccc(O
    )c2C)Cc3ccccc3)CSC4(C)C    		 (4R)-3-{(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl}-5,5-dimethyl-N-(2-methylbenzyl)-1,3-thiazolidine-4-carboxamide;
    JE-2147;
    AG1776;
    KNI-764
    24732
    JE3
    CHEMBL5197708    		 1 C14 H14 F N3 O2 InChI=1S/C14H14FN3O2/c1-7
    (12-13(19)18-14(16-2)20-1
    2)8-6-17-10-5-3-4-9(15)11
    (8)10/h3-7,12,17H,1-2H3,(
    H,16,18,19)/t7-,12+/m1/s1;
    RPLLAXTXYOESKS-KRTXAFLBSA-N    		 CC(c1c[nH]c2c1c(ccc2)F)C3C(=O)N=C(O3)NC;
    CNC1=NC(=O)[CH](O1)[CH](C)c2c[nH]c3cccc
    (F)c23; CNC1=NC(=O)[C@@H](O1)[C@H](C)c2c
    [nH]c3cccc(F)c23; C[C@H](c1c[nH]c2c1c(cc
    c2)F)[C@H]3C(=O)N=C(O3)NC    		 (5S)-5-[(1R)-1-(4-fluoranyl-1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-one
    24733
    JE4
    CHEMBL4469071    		 2 C18 H20 Cl2 N6 O InChI=1S/C18H20Cl2N6O/c1-
    18(21)6-8-26(9-7-18)17-22
    -15-12(16(27)25(17)2)14(2
    3-24-15)10-4-3-5-11(19)13
    (10)20/h3-5H,6-9,21H2,1-2
    H3,(H,23,24);
    MSUDNEADKNPNRJ-UHFFFAOYSA-N    		 CN1C(=O)c2c([nH]nc2c3cccc(Cl)c3Cl)N=C1N4
    CCC(C)(N)CC4; CC1(CCN(CC1)C2=Nc3c(c(n[nH
    ]3)c4cccc(c4Cl)Cl)C(=O)N2C)N; c13c(nnc1c
    2c(c(Cl)ccc2)Cl)N=C(N(C3=O)C)N4CCC(C)(CC
    4)N    		 6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-5-methyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    24734
    JE5    		 4 C32 H40 F N6 O9 S InChI=1S/C32H39FN6O9S/c33
    -24-18-26-28(40)20-29(32(
    42)36-21-22-4-2-1-3-5-22)
    48-30(26)27(19-24)38-49(4
    3,44)25-8-6-23(7-9-25)31(
    41)35-10-12-45-14-16-47-1
    7-15-46-13-11-37-39-34/h6
    -9,18-20,22,34,38H,1-5,10
    -17,21H2,(H-,35,36,41,42)
    /p+1;
    ZRZFXVZOMQBHDA-UHFFFAOYSA-O    		 Fc1cc(N[S](=O)(=O)c2ccc(cc2)C(=O)NCCOCCO
    CCOCCN=[N+]=N)c3OC(=CC(=O)c3c1)C(=O)NCC4
    CCCCC4; c1cc(ccc1C(=O)NCCOCCOCCOCCN=[N+]
    =N)S(=O)(=O)Nc2cc(cc3c2OC(=CC3=O)C(=O)NC
    C4CCCCC4)F    		 8-[[4-[2-[2-[2-[2-[(azanylidene-$l^{4}-azanylidene)amino]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]phenyl]sulfonylamino]-~{N}-(cyclohexylmethyl)-6-fluoranyl-4-oxidanylidene-chromene-2-carboxamide
    24735
    JE6    		 16 C22 H22 N4 O2 InChI=1S/C22H22N4O2/c1-15
    -11-18(26-10-9-22(14-23,2
    1(26)28)17-7-8-17)13-19(2
    4-15)25-20(27)12-16-5-3-2
    -4-6-16/h2-6,11,13,17H,7-
    10,12H2,1H3,(H,24,25,27)/
    t22-/m1/s1;
    FLWLQSFDWRRFDA-JOCHJYFZSA-N    		 Cc1cc(cc(NC(=O)Cc2ccccc2)n1)N3CC[C@@](C#
    N)(C4CC4)C3=O; Cc1cc(cc(NC(=O)Cc2ccccc2)
    n1)N3CC[C](C#N)(C4CC4)C3=O; Cc1cc(cc(n1)
    NC(=O)Cc2ccccc2)N3CCC(C3=O)(C#N)C4CC4; C
    c1cc(cc(n1)NC(=O)Cc2ccccc2)N3CC[C@@](C3=
    O)(C#N)C4CC4    		 ~{N}-[4-[(3~{S})-3-cyano-3-cyclopropyl-2-oxidanylidene-pyrrolidin-1-yl]-6-methyl-pyridin-2-yl]-2-phenyl-ethanamide
    24736
    JE7
    CHEMBL4514244    		 2 C12 H8 Cl2 N4 S InChI=1S/C12H8Cl2N4S/c13-
    6-2-1-3-8(10(6)14)19-9-5-
    4-7-11(17-9)18-12(15)16-7
    /h1-5H,(H3,15,16,17,18);
    CYJMENLWUXOKNT-UHFFFAOYSA-N    		 c12nc(ccc1nc(n2)N)Sc3c(Cl)c(Cl)ccc3; Nc1
    [nH]c2nc(Sc3cccc(Cl)c3Cl)ccc2n1; c1cc(c(
    c(c1)Cl)Cl)Sc2ccc3c(n2)[nH]c(n3)N    		 5-[(2,3-dichlorophenyl)sulfanyl]-3H-imidazo[4,5-b]pyridin-2-amine
    24737
    JE8    		 2 C19 H22 N6 InChI=1S/C19H22N6/c1-24-7
    -2-3-13(11-24)12-25-8-6-1
    4-4-5-15(9-17(14)25)18-16
    (10-20)19(21)23-22-18/h4-
    6,8-9,13H,2-3,7,11-12H2,1
    H3,(H3,21,22,23)/t13-/m0/
    s1;
    AJRDTQMINSKQOE-ZDUSSCGKSA-N    		 CN1CCC[CH](C1)Cn2ccc3ccc(cc23)c4n[nH]c(N
    )c4C#N; CN1CCC[C@@H](C1)Cn2ccc3ccc(cc23)
    c4n[nH]c(N)c4C#N; CN1CCCC(C1)Cn2ccc3c2cc
    (cc3)c4c(c([nH]n4)N)C#N; CN1CCC[C@@H](C1
    )Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)C#N    		 5-azanyl-3-[1-[[(3~{S})-1-methylpiperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24738
    JE9
    CHEMBL5192803    		 1 C27 H26 F N5 O5 InChI=1S/C27H26FN5O5/c1-1
    5(35)23-11-21(24-10-19(6-
    7-32(23)24)38-27(37)31(2)
    3)26(36)30-22-9-16(14-34)
    8-20(25(22)28)17-12-29-33
    (13-17)18-4-5-18/h6-13,18
    ,34H,4-5,14H2,1-3H3,(H,30
    ,36);
    UMURGYUDULFAPH-UHFFFAOYSA-N    		 CC(=O)c1cc(c2n1ccc(c2)OC(=O)N(C)C)C(=O)N
    c3cc(cc(c3F)c4cnn(c4)C5CC5)CO; CN(C)C(=O
    )Oc1ccn2c(cc(C(=O)Nc3cc(CO)cc(c3F)c4cnn(
    c4)C5CC5)c2c1)C(C)=O    		 3-acetyl-1-((3-(1-cyclopropyl-1H-pyrazol-4-yl)-2-fluoro-5-(hydroxymethyl)phenyl)carbamoyl)indolizin-7-yl dimethylcarbamate
    24739
    JEA
    CHEMBL4439006    		 2 C23 H29 Cl N8 O2 InChI=1S/C23H29ClN8O2/c1-
    12-18(25)23(11-34-12)6-9-
    32(10-7-23)22-28-19-15(21
    (33)31(22)2)17(29-30-19)1
    4-5-8-26-20(16(14)24)27-1
    3-3-4-13/h5,8,12-13,18H,3
    -4,6-7,9-11,25H2,1-2H3,(H
    ,26,27)(H,29,30)/t12-,18+
    /m0/s1;
    URUPFUYPXLMTMT-KPZWWZAWSA-N    		 CC1C(C2(CCN(CC2)C3=Nc4c(c([nH]n4)c5ccnc(
    c5Cl)NC6CC6)C(=O)N3C)CO1)N; c12nnc(c1C(=
    O)N(C)C(=N2)N4CCC3(C(C(OC3)C)N)CC4)c5ccn
    c(c5Cl)NC6CC6; C[C@@H]1OCC2(CCN(CC2)C3=N
    c4n[nH]c(c5ccnc(NC6CC6)c5Cl)c4C(=O)N3C)[
    C@@H]1N; C[CH]1OCC2(CCN(CC2)C3=Nc4n[nH]c
    (c5ccnc(NC6CC6)c5Cl)c4C(=O)N3C)[CH]1N; C
    [C@H]1[C@H](C2(CCN(CC2)C3=Nc4c(c([nH]n4)
    c5ccnc(c5Cl)NC6CC6)C(=O)N3C)CO1)N    		 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-[3-chloro-2-(cyclopropylamino)pyridin-4-yl]-5-methyl-2,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one
    24740
    JEB
    CHEMBL4583591    		 2 C18 H14 N6 InChI=1S/C18H14N6/c19-9-1
    5-17(22-23-18(15)20)14-4-
    3-13-5-7-24(16(13)8-14)11
    -12-2-1-6-21-10-12/h1-8,1
    0H,11H2,(H3,20,22,23);
    LBFCIYHKVAYEJG-UHFFFAOYSA-N    		 c1cc(cnc1)Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N
    )C#N; Nc1[nH]nc(c2ccc3ccn(Cc4cccnc4)c3c2
    )c1C#N    		 5-azanyl-3-[1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24741
    JEC
    CHEMBL2334255
    ZINC000095590893    		 1 C25 H21 Br N2 O3 InChI=1S/C25H21BrN2O3/c26
    -19-12-14-20(15-13-19)28-
    23(18-7-2-1-3-8-18)17-22(
    27-28)21-9-4-5-10-24(21)3
    1-16-6-11-25(29)30/h1-5,7
    -10,12-15,17H,6,11,16H2,(
    H,29,30);
    WXZVIQMWLYGTHW-UHFFFAOYSA-N    		 OC(=O)CCCOc1ccccc1c2cc(n(n2)c3ccc(Br)cc3
    )c4ccccc4; c1ccc(cc1)c2cc(nn2c3ccc(cc3)B
    r)c4ccccc4OCCCC(=O)O    		 4-[2-[1-(4-bromophenyl)-5-phenyl-pyrazol-3-yl]phenoxy]butanoic acid
    24742
    JED
    CHEMBL4548850
    ZINC000020492084    		 2 C20 H14 Br N3 O2 InChI=1S/C20H14BrN3O2/c1-
    11-2-4-12(5-3-11)16-10-15
    (20(25)26)17-18(23-24-19(
    17)22-16)13-6-8-14(21)9-7
    -13/h2-10H,1H3,(H,25,26)(
    H,22,23,24);
    ZSKVLMBZFPQPHV-UHFFFAOYSA-N    		 Cc1ccc(cc1)c2cc(c3c(n[nH]c3n2)c4ccc(cc4)
    Br)C(=O)O; c13c(nnc1c2ccc(Br)cc2)nc(cc3C
    (O)=O)c4ccc(C)cc4; Cc1ccc(cc1)c2cc(C(O)=
    O)c3c([nH]nc3c4ccc(Br)cc4)n2    		 3-(4-bromophenyl)-6-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
    24743
    JEE
    CHEMBL4434796    		 2 C24 H24 N6 O InChI=1S/C24H24N6O/c25-14
    -21-23(27-28-24(21)26)20-
    6-5-19-7-8-30(22(19)13-20
    )16-18-3-1-17(2-4-18)15-2
    9-9-11-31-12-10-29/h1-8,1
    3H,9-12,15-16H2,(H3,26,27
    ,28);
    UYOMCTXSEJZTSM-UHFFFAOYSA-N    		 c1cc(ccc1Cn2ccc3c2cc(cc3)c4c(c([nH]n4)N)
    C#N)CN5CCOCC5; Nc1[nH]nc(c2ccc3ccn(Cc4cc
    c(CN5CCOCC5)cc4)c3c2)c1C#N    		 5-azanyl-3-[1-[[4-(morpholin-4-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24744
    JEF    		 29 C30 H63 N O10 InChI=1S/C30H63NO10/c1-22
    (31)13-33-14-23(2)35-16-2
    5(4)37-18-27(6)39-20-29(8
    )41-21-30(9)40-19-28(7)38
    -17-26(5)36-15-24(3)34-12
    -11-32-10/h22-30H,11-21,3
    1H2,1-10H3/t22?,23-,24?,2
    5-,26?,27+,28-,29+,30?/m1
    /s1;
    ICCXIDTYQFYPNV-RUMGZKRTSA-N    		 COCCOC(C)COC(C)CO[CH](C)CO[CH](C)CO[CH](
    C)CO[CH](C)CO[CH](C)CO[CH](C)COCC(C)N; O
    (C(C)COC(C)COC(C)COC(C)COC(C)COC(C)COC(C
    )COCC(N)C)CC(OCCOC)C; C[C@@H](COC[C@@H](
    C)OC[C@@H](C)OC[C@H](C)OC[C@H](C)OCC(C)O
    C[C@@H](C)OC[C@@H](C)OC[C@H](C)OCCOC)N;
    COCCOC(C)COC(C)CO[C@H](C)CO[C@H](C)CO[C@
    @H](C)CO[C@@H](C)CO[C@H](C)CO[C@H](C)COC
    C(C)N; CC(COCC(C)OCC(C)OCC(C)OCC(C)OCC(C
    )OCC(C)OCC(C)OCC(C)OCCOC)N    		 O-(O-(2-AMINOPROPYL)-O'-(2-METHOXYETHYL)POLYPROPYLENE GLYCOL 500);
    JEFFAMINE
    24745
    JEG
    CHEMBL1437288
    ZINC000100114054    		 2 C6 H9 N O4 InChI=1S/C6H9NO4/c7-6(5(1
    0)11)1-3(2-6)4(8)9/h3H,1-
    2,7H2,(H,8,9)(H,10,11)/t3
    -,6-;
    GGMYWPBNZXRMME-HSRNZHMGSA-N    		 N[C]1(C[CH](C1)C(O)=O)C(O)=O; N[C@@]1(C[
    C@H](C1)C(O)=O)C(O)=O; C1C(CC1(C(=O)O)N)
    C(=O)O; O=C(O)C1CC(C(=O)O)(N)C1    		 trans-1-aminocyclobutane-1,3-dicarboxylic acid
    24746
    JEH
    CHEMBL4567409    		 2 C27 H31 N7 InChI=1S/C27H31N7/c1-19(2
    )33-13-11-32(12-14-33)17-
    20-3-5-21(6-4-20)18-34-10
    -9-22-7-8-23(15-25(22)34)
    26-24(16-28)27(29)31-30-2
    6/h3-10,15,19H,11-14,17-1
    8H2,1-2H3,(H3,29,30,31);
    ZLJXHHAUABPXJM-UHFFFAOYSA-N    		 CC(C)N1CCN(CC1)Cc2ccc(cc2)Cn3ccc4c3cc(cc
    4)c5c(c([nH]n5)N)C#N; CC(C)N1CCN(CC1)Cc2
    ccc(Cn3ccc4ccc(cc34)c5n[nH]c(N)c5C#N)cc2    		 5-azanyl-3-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24747
    JEI    		 8 C15 H24 N6 O9 P2 InChI=1S/C15H24N6O9P2/c16
    -15-18-13-12(14(23)19-15)
    17-8-21(13)9-5-10(7-30-2-
    4-32(27,28)29)20(6-9)11(2
    2)1-3-31(24,25)26/h8-10H,
    1-7H2,(H2,24,25,26)(H2,27
    ,28,29)(H3,16,18,19,23)/t
    9-,10+/m1/s1;
    APDUDHYPFAMPGN-ZJUUUORDSA-N    		 c1nc2c(n1C3CC(N(C3)C(=O)CCP(=O)(O)O)COCC
    P(=O)(O)O)N=C(NC2=O)N; NC1=Nc2n(cnc2C(=O
    )N1)[CH]3C[CH](COCC[P](O)(O)=O)N(C3)C(=O
    )CC[P](O)(O)=O; c1nc2c(n1[C@@H]3C[C@H](N
    (C3)C(=O)CCP(=O)(O)O)COCCP(=O)(O)O)N=C(N
    C2=O)N; NC1=Nc2n(cnc2C(=O)N1)[C@@H]3C[C@
    @H](COCC[P](O)(O)=O)N(C3)C(=O)CC[P](O)(O
    )=O; O=C(CCP(=O)(O)O)N1CC(CC1COCCP(=O)(O
    )O)n1cnc2c1N=C(N)NC2=O    		 (3-{(2S,4R)-4-(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)-2-[(2-phosphonoethoxy)methyl]pyrrolidin-1-yl}-3-oxopropyl)phosphonic acid
    24748
    JEJ
    CHEMBL4445754    		 2 C22 H20 Cl N3 O2 InChI=1S/C22H20ClN3O2/c1-
    25(2)13-14-8-10-15(11-9-1
    4)18-12-19-20(22(27)26(18
    )3)21(24-28-19)16-6-4-5-7
    -17(16)23/h4-12H,13H2,1-3
    H3;
    WXMDAZVVTXLFMQ-UHFFFAOYSA-N    		 c1cccc(c1Cl)c2c4c(on2)C=C(c3ccc(cc3)CN(C
    )C)N(C)C4=O; CN1C(=Cc2c(c(no2)c3ccccc3Cl
    )C1=O)c4ccc(cc4)CN(C)C; CN(C)Cc1ccc(cc1)
    C2=Cc3onc(c4ccccc4Cl)c3C(=O)N2C    		 3-(2-chlorophenyl)-6-{4-[(dimethylamino)methyl]phenyl}-5-methyl[1,2]oxazolo[4,5-c]pyridin-4(5H)-one
    24749
    JEK
    CHEMBL4453792    		 2 C25 H26 N6 InChI=1S/C25H26N6/c26-15-
    22-24(28-29-25(22)27)21-9
    -8-20-10-13-31(23(20)14-2
    1)17-19-6-4-18(5-7-19)16-
    30-11-2-1-3-12-30/h4-10,1
    3-14H,1-3,11-12,16-17H2,(
    H3,27,28,29);
    OKTJXLZKXVWLTD-UHFFFAOYSA-N    		 Nc1[nH]nc(c2ccc3ccn(Cc4ccc(CN5CCCCC5)cc4
    )c3c2)c1C#N; c1cc(ccc1Cn2ccc3c2cc(cc3)c4
    c(c([nH]n4)N)C#N)CN5CCCCC5    		 5-azanyl-3-[1-[[4-(piperidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24750
    JEL
    CHEMBL5081610    		 2 C25 H19 N3 O3 InChI=1S/C25H19N3O3/c1-2-
    7-21-19(6-1)20-12-25(27-1
    4-22(20)28-21)26-13-16-4-
    3-5-17(10-16)31-18-8-9-23
    -24(11-18)30-15-29-23/h1-
    12,14,28H,13,15H2,(H,26,2
    7);
    AGUNDEAVRTZOAH-UHFFFAOYSA-N    		 C1Oc2ccc(Oc3cccc(CNc4cc5c([nH]c6ccccc56)
    cn4)c3)cc2O1; c1ccc2c(c1)c3cc(ncc3[nH]2)
    NCc4cccc(c4)Oc5ccc6c(c5)OCO6    		 N-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
    24751
    JEN
    CHEMBL1233737
    DB08017    		 2 C16 H20 N4 O InChI=1S/C16H20N4O/c1-13-
    4-3-5-14(12-13)19-8-10-20
    (11-9-19)15-6-7-16(21-2)1
    8-17-15/h3-7,12H,8-11H2,1
    -2H3;
    DDOAUTHWSCUHQA-UHFFFAOYSA-N    		 COc1ccc(nn1)N2CCN(CC2)c3cccc(C)c3; Cc1cc
    cc(c1)N2CCN(CC2)c3ccc(nn3)OC; n1nc(ccc1O
    C)N3CCN(c2cc(ccc2)C)CC3    		 3-METHOXY-6-[4-(3-METHYLPHENYL)-1-PIPERAZINYL]PYRIDAZINE
    24752
    JEO    		 0 C21 H32 N2 O3 InChI=1S/C21H32N2O3/c1-20
    -7-5-13(23-26-10-9-22)11-
    17(20)18(24)12-14-15-3-4-
    19(25)21(15,2)8-6-16(14)2
    0/h14-17H,3-12,22H2,1-2H3
    /b23-13-/t14-,15-,16-,17-
    ,20+,21-/m0/s1;
    MPYLDWFDPHRTEG-RQMWLPRYSA-N    		 C[C@]12CC/C(=N/OCCN)/C[C@H]1C(=O)C[C@@H]
    3[C@@H]2CC[C@]4([C@H]3CCC4=O)C; CC12CCC(
    =NOCCN)CC1C(=O)CC3C2CCC4(C3CCC4=O)C; C[C
    ]12CCC(C[CH]1C(=O)C[CH]3[CH]2CC[C]4(C)[C
    H]3CCC4=O)=NOCCN; C[C@]12CCC(/C[C@H]1C(=
    O)C[C@@H]3[C@@H]2CC[C@@]4(C)[C@H]3CCC4=O
    )=N/OCCN    		 (3~{Z},5~{R},8~{R},9~{S},10~{R},13~{S},14~{S})-3-(2-azanylethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
    24753
    JEQ    		 3 C25 H26 N6 InChI=1S/C25H26N6/c26-14-
    22-24(28-29-25(22)27)21-9
    -8-20-10-12-31(23(20)13-2
    1)17-19-7-4-11-30(16-19)1
    5-18-5-2-1-3-6-18/h1-3,5-
    6,8-10,12-13,19H,4,7,11,1
    5-17H2,(H3,27,28,29)/t19-
    /m1/s1;
    RLAAKYCZJLWQDL-LJQANCHMSA-N    		 c1ccc(cc1)CN2CCC[C@H](C2)Cn3ccc4c3cc(cc4
    )c5c(c([nH]n5)N)C#N; Nc1[nH]nc(c2ccc3ccn
    (C[C@@H]4CCCN(C4)Cc5ccccc5)c3c2)c1C#N; N
    c1[nH]nc(c2ccc3ccn(C[CH]4CCCN(C4)Cc5cccc
    c5)c3c2)c1C#N; c1ccc(cc1)CN2CCCC(C2)Cn3c
    cc4c3cc(cc4)c5c(c([nH]n5)N)C#N    		 5-azanyl-3-[1-[[(3~{R})-1-(phenylmethyl)piperidin-3-yl]methyl]indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24754
    JER
    CHEMBL4297505
    DB12705
    ZINC000167253016    		 1 C25 H31 N3 O5 InChI=1S/C25H31N3O5/c1-4-
    16-10-18(9-15(2)23(16)32-
    14-20(30)13-29)24-27-25(3
    3-28-24)19-11-21(17-7-5-6
    -8-17)26-22(12-19)31-3/h9
    -12,17,20,29-30H,4-8,13-1
    4H2,1-3H3/t20-/m0/s1;
    KJKKMMMRWISKRF-FQEVSTJZSA-N    		 CCc1cc(cc(c1OCC(CO)O)C)c2nc(on2)c3cc(nc(
    c3)OC)C4CCCC4; CCc1cc(cc(c1OC[C@H](CO)O)
    C)c2nc(on2)c3cc(nc(c3)OC)C4CCCC4; CCc1cc
    (cc(C)c1OC[C@@H](O)CO)c2noc(n2)c3cc(OC)n
    c(c3)C4CCCC4; CCc1cc(cc(C)c1OC[CH](O)CO)
    c2noc(n2)c3cc(OC)nc(c3)C4CCCC4    		 (2~{S})-3-[4-[5-(2-cyclopentyl-6-methoxy-pyridin-4-yl)-1,2,4-oxadiazol-3-yl]-2-ethyl-6-methyl-phenoxy]propane-1,2-diol
    24755
    JET
    CHEMBL4541236    		 2 C14 H14 N2 O5 InChI=1S/C14H14N2O5/c1-19
    -13(17)9-20-12-4-2-3-10(5
    -12)8-21-14(18)11-6-15-16
    -7-11/h2-7H,8-9H2,1H3,(H,
    15,16);
    HARZTHMZNXIIKQ-UHFFFAOYSA-N    		 COC(=O)COc1cccc(c1)COC(=O)c2c[nH]nc2; CO
    C(=O)COc1cccc(COC(=O)c2c[nH]nc2)c1    		 [3-(2-methoxy-2-oxidanylidene-ethoxy)phenyl]methyl 1~{H}-pyrazole-4-carboxylate
    24756
    JEU
    CHEMBL3707247
    DB12612
    ZINC000116109867    		 1 C23 H24 N4 O3 InChI=1S/C23H24N4O3/c1-14
    (2)29-21-9-6-15(12-16(21)
    13-24)23-26-22(27-30-23)1
    9-5-3-4-18-17(19)7-8-20(1
    8)25-10-11-28/h3-6,9,12,1
    4,20,25,28H,7-8,10-11H2,1
    -2H3/t20-/m0/s1;
    XRVDGNKRPOAQTN-FQEVSTJZSA-N    		 CC(C)Oc1ccc(cc1C#N)c2nc(no2)c3cccc4c3CCC
    4NCCO; CC(C)Oc1ccc(cc1C#N)c2nc(no2)c3ccc
    c4c3CC[C@@H]4NCCO; CC(C)Oc1ccc(cc1C#N)c2
    onc(n2)c3cccc4[CH](CCc34)NCCO; CC(C)Oc1c
    cc(cc1C#N)c2onc(n2)c3cccc4[C@H](CCc34)NC
    CO    		 5-[3-[(1~{S})-1-(2-hydroxyethylamino)-2,3-dihydro-1~{H}-inden-4-yl]-1,2,4-oxadiazol-5-yl]-2-propan-2-yloxy-benzenecarbonitrile
    24757
    JEV
    CHEMBL1218
    DB00980
    ZINC000003960338    		 6 C16 H21 N O2 InChI=1S/C16H21NO2/c1-2-1
    5(18)17-9-7-12-4-3-11-5-6
    -14-13(16(11)12)8-10-19-1
    4/h5-6,12H,2-4,7-10H2,1H3
    ,(H,17,18)/t12-/m0/s1;
    YLXDSYKOBKBWJQ-LBPRGKRZSA-N    		 CCC(=O)NCCC1CCc2c1c3c(cc2)OCC3; CCC(=O)N
    CC[C@@H]1CCc2c1c3c(cc2)OCC3; CCC(=O)NCC[
    C@@H]1CCc2ccc3OCCc3c12; C(NC(CC)=O)CC3CC
    c2ccc1OCCc1c23; CCC(=O)NCC[CH]1CCc2ccc3O
    CCc3c12    		 N-{2-[(8S)-1,6,7,8-tetrahydro-2H-indeno[5,4-b]furan-8-yl]ethyl}propanamide;
    Ramelteon
    24758
    JEW
    CHEMBL4531919    		 2 C19 H15 N5 InChI=1S/C19H15N5/c20-11-
    15-3-1-2-4-16(15)12-24-8-
    7-13-5-6-14(9-18(13)24)17
    -10-19(21)23-22-17/h1-10H
    ,12H2,(H3,21,22,23);
    BIAUTOGYZPQBHF-UHFFFAOYSA-N    		 Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccccc4C#N)c3c2
    ; c1ccc(c(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4
    )N)C#N    		 2-[[6-(5-azanyl-1~{H}-pyrazol-3-yl)indol-1-yl]methyl]benzenecarbonitrile
    24759
    JEX
    CHEMBL224720
    ZINC000002141876    		 1 C20 H10 F6 N2 O S InChI=1S/C20H10F6N2OS/c21
    -19(22,23)13-8-4-7-12(9-1
    3)17-27-18(29-28-17)15-10
    -14(11-5-2-1-3-6-11)16(30
    -15)20(24,25)26/h1-10H;
    OYMNPJXKQVTQTR-UHFFFAOYSA-N    		 FC(F)(F)c1cccc(c1)c2noc(n2)c3sc(c(c3)c4c
    cccc4)C(F)(F)F; c1ccc(cc1)c2cc(sc2C(F)(F
    )F)c3nc(no3)c4cccc(c4)C(F)(F)F    		 5-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
    24760
    JEY
    CHEMBL15060
    ZINC000002568228    		 8 C19 H20 N2 O2 InChI=1S/C19H20N2O2/c1-13
    (22)20-11-10-16-17-12-15(
    23-2)8-9-18(17)21-19(16)1
    4-6-4-3-5-7-14/h3-9,12,21
    H,10-11H2,1-2H3,(H,20,22);
    OFCLARYYBGKCHN-UHFFFAOYSA-N    		 C(c3c1cc(OC)ccc1nc3c2ccccc2)CNC(=O)C; CC
    (=O)NCCc1c2cc(ccc2[nH]c1c3ccccc3)OC; COc
    1ccc2[nH]c(c(CCNC(C)=O)c2c1)c3ccccc3    		 N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]acetamide;
    2-phenylmelatonin
    24761
    JF0
    ZINC000098209043    		 1 C26 H29 N3 O2 InChI=1S/C26H29N3O2/c1-21
    -6-5-7-23(20-21)22-8-10-2
    5(11-9-22)31-19-4-2-3-16-
    28-17-18-29(26(28)30)24-1
    2-14-27-15-13-24/h5-15,20
    H,2-4,16-19H2,1H3;
    CVCFJWDRTKFPMW-UHFFFAOYSA-N    		 Cc1cccc(c1)c2ccc(cc2)OCCCCCN3CCN(C3=O)c4
    ccncc4; O=C2N(c1ccncc1)CCN2CCCCCOc4ccc(c
    3cccc(c3)C)cc4; Cc1cccc(c1)c2ccc(OCCCCCN
    3CCN(C3=O)c4ccncc4)cc2    		 1-(5-((3'-METHYL-[1,1'-BIPHENYL]-4-YL)OXY)PENTYL)-3-(
    24762
    JF1    		 16 C14 H26 N InChI=1S/C14H25N/c1-11(2)
    13-7-9-15-8-5-6-12(3)14(1
    5,4)10-13/h12-13H,1,5-10H
    2,2-4H3/p+1/t12-,13-,14+/
    m0/s1;
    XJMHVRNRJICXTC-MELADBBJSA-O    		 C[C@H]1CCC[NH+]2[C@@]1(C[C@H](CC2)C(=C)C
    )C; C=C(/C2CC1(C(CCC[NH+]1CC2)C)C)C; CC1
    CCC[NH+]2C1(CC(CC2)C(=C)C)C; C[C@H]1CCC[
    NH+]2CC[C@@H](C[C@]12C)C(C)=C; C[CH]1CCC
    [NH+]2CC[CH](C[C]12C)C(C)=C    		 (1S,5S,8S,9aR)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium
    24763
    JF2    		 4 C14 H26 N InChI=1S/C14H25N/c1-11(2)
    13-7-9-15-8-5-6-12(3)14(1
    5,4)10-13/h12-13H,1,5-10H
    2,2-4H3/p+1/t12-,13-,14+/
    m1/s1;
    XJMHVRNRJICXTC-MCIONIFRSA-O    		 C=C(/C2CC1(C(CCC[NH+]1CC2)C)C)C; CC1CCC[
    NH+]2C1(CC(CC2)C(=C)C)C; C[CH]1CCC[NH+]2
    CC[CH](C[C]12C)C(C)=C; C[C@@H]1CCC[NH+]2
    CC[C@H](C[C@@]12C)C(C)=C; C[C@@H]1CCC[NH
    +]2[C@]1(C[C@@H](CC2)C(=C)C)C    		 (1R,5R,8R,9aS)-1,9a-dimethyl-8-(prop-1-en-2-yl)octahydro-2H-quinolizinium
    24764
    JF4    		 4 C14 H26 N InChI=1S/C14H25N/c1-11(2)
    13-7-9-14(4)8-5-6-12(3)15
    (14)10-13/h12-13H,1,5-10H
    2,2-4H3/p+1/t12-,13+,14-/
    m1/s1;
    YWWMOEVECQBYFY-HZSPNIEDSA-O    		 CC1CCCC2([NH+]1CC(CC2)C(=C)C)C; C[C@@H]1
    CCC[C@]2([NH+]1C[C@H](CC2)C(=C)C)C; C=C(
    /C2CCC1(CCCC(C)[NH+]1C2)C)C; C[C@@H]1CCC
    [C@]2(C)CC[C@@H](C[NH+]12)C(C)=C; C[CH]1
    CCC[C]2(C)CC[CH](C[NH+]12)C(C)=C    		 (3R,5S,6R,9aR)-6,9a-dimethyl-3-(prop-1-en-2-yl)octahydro-2H-quinolizinium
    24765
    JF5
    CHEMBL4536428    		 6 C11 H10 N2 O2 InChI=1S/C11H10N2O2/c14-1
    1(10-6-12-13-7-10)15-8-9-
    4-2-1-3-5-9/h1-7H,8H2,(H,
    12,13);
    OZQCSFKTURXPAA-UHFFFAOYSA-N    		 c1ccc(cc1)COC(=O)c2c[nH]nc2; O=C(OCc1ccc
    cc1)c2c[nH]nc2    		 (phenylmethyl) 1~{H}-pyrazole-4-carboxylate
    24766
    JF6
    CHEMBL487818
    ZINC000000075651    		 1 C8 H7 N3 O InChI=1S/C8H7N3O/c9-8-7(1
    0-12-11-8)6-4-2-1-3-5-6/h
    1-5H,(H2,9,11);
    APGIIVSHRRCAPU-UHFFFAOYSA-N    		 Nc1nonc1c2ccccc2; n1onc(N)c1c2ccccc2; c1
    ccc(cc1)c2c(non2)N    		 4-PHENYL-1,2,5-OXADIAZOL-3-AMINE
    24767
    JF8
    CHEMBL4548872    		 2 C12 H9 N5 InChI=1S/C12H9N5/c13-6-9-
    11(16-17-12(9)14)8-2-1-7-
    3-4-15-10(7)5-8/h1-5,15H,
    (H3,14,16,17);
    ALVYLOVBZSBJDI-UHFFFAOYSA-N    		 Nc1[nH]nc(c2ccc3cc[nH]c3c2)c1C#N; c1cc(c
    c2c1cc[nH]2)c3c(c([nH]n3)N)C#N    		 5-azanyl-3-(1~{H}-indol-6-yl)-1~{H}-pyrazole-4-carbonitrile
    24768
    JF9
    CHEMBL1970071
    ZINC000020428865    		 1 C19 H28 N2 O2 InChI=1S/C19H28N2O2/c22-1
    9(17-13-18(23-20-17)14-11
    -12-14)21(15-7-3-1-4-8-15
    )16-9-5-2-6-10-16/h13-16H
    ,1-12H2;
    NDKGACIWVAOUQH-UHFFFAOYSA-N    		 c1c(onc1C(=O)N(C2CCCCC2)C3CCCCC3)C4CC4;
    O=C(N(C1CCCCC1)C2CCCCC2)c3cc(on3)C4CC4    		 N,N-dicyclohexyl-5-cyclopropyl-1,2-oxazole-3-carboxamide
    24769
    JFA
    CHEMBL4744635    		 1 C18 H14 Cl2 N4 O InChI=1S/C18H14Cl2N4O/c19
    -12-6-5-11(14(20)8-12)7-1
    3-9-24(18(25)21-13)10-17-
    22-15-3-1-2-4-16(15)23-17
    /h1-6,8-9H,7,10H2,(H,21,2
    5)(H,22,23);
    ZHAMKWDXQMODPF-UHFFFAOYSA-N    		 c1ccc2c(c1)[nH]c(n2)CN3C=C(NC3=O)Cc4ccc(
    cc4Cl)Cl; Clc1ccc(CC2=CN(Cc3[nH]c4ccccc4
    n3)C(=O)N2)c(Cl)c1; c4cc(CC=1NC(=O)N(C=1
    )Cc2nc3c(n2)cccc3)c(Cl)cc4Cl    		 1-[(1H-benzimidazol-2-yl)methyl]-4-[(2,4-dichlorophenyl)methyl]-1,3-dihydro-2H-imidazol-2-one
    24770
    JFB
    CHEMBL4576907    		 2 C18 H14 N6 InChI=1S/C18H14N6/c19-10-
    15-17(22-23-18(15)20)14-2
    -1-13-5-8-24(16(13)9-14)1
    1-12-3-6-21-7-4-12/h1-9H,
    11H2,(H3,20,22,23);
    MOYIETQNOXXROV-UHFFFAOYSA-N    		 Nc1[nH]nc(c2ccc3ccn(Cc4ccncc4)c3c2)c1C#N
    ; c1cc(cc2c1ccn2Cc3ccncc3)c4c(c([nH]n4)N
    )C#N    		 5-azanyl-3-[1-(pyridin-4-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24771
    JFC    		 3 C22 H25 N3 O3 InChI=1S/C22H25N3O3/c1-2-
    28-22(26)21-16-19-15-18(1
    7-5-7-23-8-6-17)3-4-20(19
    )25(21)10-9-24-11-13-27-1
    4-12-24/h3-8,15-16H,2,9-1
    4H2,1H3;
    QBLOLELCAHJBDE-UHFFFAOYSA-N    		 CCOC(=O)c1cc2cc(ccc2n1CCN3CCOCC3)c4ccncc
    4    		 ethyl 1-(2-morpholin-4-ylethyl)-5-pyridin-4-yl-indole-2-carboxylate
    24772
    JFD
    CHEMBL64909
    ZINC000000967243    		 3 C4 H4 Br N3 O2 InChI=1S/C4H4BrN3O2/c5-1-
    2(6)7-4(10)8-3(1)9/h(H4,6
    ,7,8,9,10);
    FSLBEEVCUZFKRL-UHFFFAOYSA-N    		 BrC=1C(=O)NC(=O)NC=1N; NC1=C(Br)C(=O)NC(
    =O)N1; C1(=C(NC(=O)NC1=O)N)Br    		 6-amino-5-bromo-1,2,3,4-tetrahydropyrimidine-2,4-dione;
    6-amino-5-bromopyrimidine-2,4(1H,3H)-dione
    24773
    JFE
    CHEMBL4571359    		 2 C19 H18 N4 O InChI=1S/C19H18N4O/c1-24-
    16-4-2-3-13(9-16)12-23-8-
    7-14-5-6-15(10-18(14)23)1
    7-11-19(20)22-21-17/h2-11
    H,12H2,1H3,(H3,20,21,22);
    HOUGYQANDNDSLX-UHFFFAOYSA-N    		 COc1cccc(c1)Cn2ccc3c2cc(cc3)c4cc([nH]n4)
    N; COc1cccc(Cn2ccc3ccc(cc23)c4cc(N)[nH]n
    4)c1    		 3-[1-[(3-methoxyphenyl)methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
    24774
    JFF    		 3 C19 H26 Cl N5 O6 S InChI=1S/C19H26ClN5O6S/c2
    0-7-15(26)23-5-6-24-17(27
    )12-3-1-11(2-4-12)16(13(8
    -21)9-22)32-10-14(18(28)2
    9)25-19(30)31/h1-4,14,25H
    ,5-10,21-22H2,(H,23,26)(H
    ,24,27)(H,28,29)(H,30,31);
    SHRIZMDECXYRNC-UHFFFAOYSA-N    		 c1cc(ccc1C(=C(CN)CN)SCC(C(=O)O)NC(=O)O)C
    (=O)NCCNC(=O)CCl; NCC(CN)=C(SCC(NC(O)=O)
    C(O)=O)c1ccc(cc1)C(=O)NCCNC(=O)CCl; c1cc
    (ccc1C(=C(CN)CN)SC[C@H](C(=O)O)NC(=O)O)C
    (=O)NCCNC(=O)CCl    		 (2R)-3-[2-(aminomethyl)-3-azanyl-1-[4-[2-(2-chloranylethanoylamino)ethylcarbamoyl]phenyl]prop-1-enyl]sulfanyl-2-(carboxyamino)propanoic acid
    24775
    JFG    		 4 C21 H18 N4 O InChI=1S/C21H18N4O/c1-14-
    8-9-15(2)22-20(14)21(26)2
    3-17-10-11-18-12-19(24-25
    (18)13-17)16-6-4-3-5-7-16
    /h3-13H,1-2H3,(H,23,26);
    SGINYCKQAHKPGN-UHFFFAOYSA-N    		 Cc1ccc(C)c(n1)C(=O)Nc2ccc3cc(nn3c2)c4ccc
    cc4; Cc1ccc(C)nc1C(=O)Nc1cn2nc(cc2cc1)c1
    ccccc1; Cc1ccc(nc1C(=O)Nc2ccc3cc(nn3c2)c
    4ccccc4)C    		 3,6-dimethyl-N-[(8R)-2-phenylpyrazolo[1,5-a]pyridin-6-yl]pyridine-2-carboxamide
    24776
    JFH
    CHEMBL4536748    		 2 C23 H25 N5 InChI=1S/C23H25N5/c24-23-
    14-21(25-26-23)20-8-7-19-
    9-12-28(22(19)13-20)16-18
    -5-3-17(4-6-18)15-27-10-1
    -2-11-27/h3-9,12-14H,1-2,
    10-11,15-16H2,(H3,24,25,2
    6);
    QHKSDDZUHNXXME-UHFFFAOYSA-N    		 Nc1[nH]nc(c1)c2ccc3ccn(Cc4ccc(CN5CCCC5)c
    c4)c3c2; c1cc(ccc1Cn2ccc3c2cc(cc3)c4cc([
    nH]n4)N)CN5CCCC5    		 3-[1-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]indol-6-yl]-1~{H}-pyrazol-5-amine
    24777
    JFI    		 3 C19 H23 N3 O2 InChI=1S/C19H23N3O2/c23-1
    9(21-9-10-22-11-13-24-14-
    12-22)18-3-1-16(2-4-18)15
    -17-5-7-20-8-6-17/h1-8H,9
    -15H2,(H,21,23);
    ZOOXQEDPDUAHGO-UHFFFAOYSA-N    		 c1cc(ccc1Cc2ccncc2)C(=O)NCCN3CCOCC3; O=C
    (NCCN1CCOCC1)c2ccc(Cc3ccncc3)cc2    		 ~{N}-(2-morpholin-4-ylethyl)-4-(pyridin-4-ylmethyl)benzamide
    24778
    JFJ
    CHEMBL1178161
    ZINC000000161986    		 4 C8 H10 Cl N InChI=1S/C8H10ClN/c1-10-6
    -7-3-2-4-8(9)5-7/h2-5,10H
    ,6H2,1H3;
    ZPNLAQVYPIAHTO-UHFFFAOYSA-N    		 CNCc1cccc(c1)Cl; CNCc1cccc(Cl)c1 1-(3-chlorophenyl)-N-methylmethanamine
    24779
    JFK
    ZINC000095601094    		 1 C25 H29 N3 O7 S2 InChI=1S/C25H29N3O7S2/c1-
    33-21-9-6-17(14-22(21)34-
    2)35-13-12-27-11-10-16-4-
    3-5-20(24(27)29)28(16)37(
    31,32)18-7-8-19-23(15-18)
    36-25(30)26-19/h6-9,14-16
    ,20H,3-5,10-13H2,1-2H3,(H
    ,26,30)/t16-,20+/m1/s1;
    ZRLORMGNOHTVCB-UZLBHIALSA-N    		 COc1ccc(cc1OC)OCCN2CCC3CCCC(C2=O)N3S(=O)
    (=O)c4ccc5c(c4)SC(=O)N5; COc1ccc(cc1OC)O
    CCN2CC[C@H]3CCC[C@@H](C2=O)[N@@]3S(=O)(=
    O)c4ccc5c(c4)SC(=O)N5; COc1ccc(OCCN2CC[C
    H]3CCC[CH](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c
    4)C2=O)cc1OC; COc1ccc(OCCN2CC[C@H]3CCC[C
    @H](N3[S](=O)(=O)c4ccc5NC(=O)Sc5c4)C2=O)
    cc1OC; O=C2N(CCOc1ccc(OC)c(OC)c1)CCC3N(C
    2CCC3)S(=O)(=O)c5ccc4c(SC(=O)N4)c5    		 (1S,6R)-3-[2-(3,4-dimethoxyphenoxy)ethyl]-10-[(2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)sulfonyl]-3,10-diazabicyclo[4.3.1]decan-2-one
    24780
    JFL
    CHEMBL5205742    		 7 C32 H32 F N3 O4 InChI=1S/C32H32FN3O4/c1-1
    7-11-21(33)12-18(2)28(17)
    39-26-10-9-20(32(3,4)38)1
    3-22(26)24-16-36(5)31(37)
    23-14-27(40-29(23)24)25-1
    5-34-30(35-25)19-7-6-8-19
    /h9-16,19,38H,6-8H2,1-5H3
    ,(H,34,35);
    IIHWPMZRWLVJKK-UHFFFAOYSA-N    		 CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)C4CCC4)c
    5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O; Cc1cc
    (cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5c
    nc([nH]5)C6CCC6)C)C(C)(C)O)C)F    		 2-(2-cyclobutyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
    24781
    JFM
    ZINC000000093607    		 9 C9 H13 N O2 S InChI=1S/C9H13NO2S/c1-13(
    11,12)10-8-7-9-5-3-2-4-6-
    9/h2-6,10H,7-8H2,1H3;
    JGDDFCYMSLNOGJ-UHFFFAOYSA-N    		 CS(=O)(=O)NCCc1ccccc1; c1cccc(CCNS(C)(=O
    )=O)c1; C[S](=O)(=O)NCCc1ccccc1    		 N-(2-phenylethyl)methanesulfonamide
    24782
    JFN
    ZINC000004862149    		 19 C4 H11 N O InChI=1S/C4H11NO/c1-4(5)3
    -6-2/h4H,3,5H2,1-2H3/t4-/
    m1/s1;
    NXMXETCTWNXSFG-SCSAIBSYSA-N    		 CC(COC)N; COC[C@@H](C)N; COC[CH](C)N; C[
    C@H](COC)N; COCC(C)N    		 (2R)-1-methoxypropan-2-amine;
    jeffamine
    24783
    JFO    		 4 C17 H14 Cl N5 O InChI=1S/C17H14ClN5O/c1-9
    -14-15(19)21-12-7-8-13(24
    -2)22-17(12)23(14)16(20-9
    )10-5-3-4-6-11(10)18/h3-8
    H,1-2H3,(H2,19,21);
    VZYHJJOJTOWJSO-UHFFFAOYSA-N    		 COc1ccc2nc(N)c3n(c2n1)c(nc3C)c4ccccc4Cl;
    Cc1c2c(nc3ccc(nc3n2c(n1)c4ccccc4Cl)OC)N
    ; Clc1ccccc1c1nc(C)c2c(N)nc3ccc(OC)nc3n2
    1    		 (10R)-9-(2-chlorophenyl)-2-methoxy-7-methylimidazo[1,5-a]pyrido[3,2-e]pyrazin-6-amine
    24784
    JFP
    CHEMBL4096653
    ZINC000000069044    		 9 C7 H10 N2 O S InChI=1S/C7H10N2OS/c1-3-6
    (10)9-7-8-5(2)4-11-7/h4H,
    3H2,1-2H3,(H,8,9,10);
    AIOZNYOAFODHNA-UHFFFAOYSA-N    		 CCC(=O)Nc1scc(C)n1; CCC(=O)Nc1nc(cs1)C N-(4-methyl-1,3-thiazol-2-yl)propanamide
    24785
    JFQ    		 9 C9 H21 N3 InChI=1S/C9H21N3/c10-6-1-
    7-12-9-4-2-8(11)3-5-9/h8-
    9,12H,1-7,10-11H2/t8-,9-;
    QIMPCSMJRMPRJC-KYZUINATSA-N    		 C1CC(CCC1N)NCCCN; NCCCN[C@@H]1CC[C@@H](N
    )CC1; NCCCN[CH]1CC[CH](N)CC1; N(CCCN)C1C
    CC(N)CC1    		 trans-N-(3-aminopropyl)cyclohexane-1,4-diamine
    24786
    JFR
    CHEMBL5206088    		 7 C33 H34 F N3 O4 InChI=1S/C33H34FN3O4/c1-1
    8-12-22(34)13-19(2)29(18)
    40-27-11-10-21(33(3,4)39)
    14-23(27)25-17-37(5)32(38
    )24-15-28(41-30(24)25)26-
    16-35-31(36-26)20-8-6-7-9
    -20/h10-17,20,39H,6-9H2,1
    -5H3,(H,35,36);
    QSRRNUBIKNVQHO-UHFFFAOYSA-N    		 CN1C=C(c2oc(cc2C1=O)c3[nH]c(nc3)C4CCCC4)
    c5cc(ccc5Oc6c(C)cc(F)cc6C)C(C)(C)O; Cc1c
    c(cc(c1Oc2ccc(cc2C3=CN(C(=O)c4c3oc(c4)c5
    cnc([nH]5)C6CCCC6)C)C(C)(C)O)C)F    		 2-(2-cyclopentyl-1~{H}-imidazol-5-yl)-7-[2-(4-fluoranyl-2,6-dimethyl-phenoxy)-5-(2-oxidanylpropan-2-yl)phenyl]-5-methyl-furo[3,2-c]pyridin-4-one
    24787
    JFS
    ZINC000000168836    		 14 C14 H12 N2 O InChI=1S/C14H12N2O/c17-9-
    11-5-7-12(8-6-11)16-10-15
    -13-3-1-2-4-14(13)16/h1-8
    ,10,17H,9H2;
    IRZKUEWQJPIBJF-UHFFFAOYSA-N    		 c1(ccc(CO)cc1)n3c2ccccc2nc3; OCc1ccc(cc1
    )n2cnc3ccccc23; c1ccc2c(c1)ncn2c3ccc(cc3
    )CO    		 [4-(1H-benzimidazol-1-yl)phenyl]methanol
    24788
    JFT
    CHEMBL4434680    		 2 C18 H13 Cl N6 InChI=1S/C18H13ClN6/c19-1
    5-10-25(9-11-2-1-5-22-8-1
    1)16-6-12(3-4-13(15)16)17
    -14(7-20)18(21)24-23-17/h
    1-6,8,10H,9H2,(H3,21,23,2
    4);
    AJLPROLDTQRMOM-UHFFFAOYSA-N    		 c1cc(cnc1)Cn2cc(c3c2cc(cc3)c4c(c(n[nH]4)
    N)C#N)Cl; Nc1n[nH]c(c2ccc3c(Cl)cn(Cc4ccc
    nc4)c3c2)c1C#N    		 3-azanyl-5-[3-chloranyl-1-(pyridin-3-ylmethyl)indol-6-yl]-1~{H}-pyrazole-4-carbonitrile
    24789
    JFU    		 8 C23 H23 F2 N5 O3 S InChI=1S/C23H23F2N5O3S/c1
    -3-30-18-6-5-17(27-34(32,
    33)19-7-4-14(24)12-16(19)
    25)22-21(18)15(23(30)31)1
    3-20(26-22)29-10-8-28(2)9
    -11-29/h4-7,12-13,27H,3,8
    -11H2,1-2H3;
    ZZUDTFPBUNVHFP-UHFFFAOYSA-N    		 CCN1c2ccc(c3c2c(cc(n3)N4CCN(CC4)C)C1=O)N
    S(=O)(=O)c5ccc(cc5F)F; CCN1C(=O)c2cc(nc3
    c(N[S](=O)(=O)c4ccc(F)cc4F)ccc1c23)N5CCN
    (C)CC5    		 ~{N}-[2-ethyl-6-(4-methylpiperazin-1-yl)-3-oxidanylidene-2,7-diazatricyclo[6.3.1.0^{4,12}]dodeca-1(12),4,6,8,10-pentaen-9-yl]-2,4-bis(fluoranyl)benzenesulfonamide
    24790
    JFV
    ZINC000000168899    		 2 C14 H13 N O3 InChI=1S/C14H13NO3/c1-17-
    14(16)12-4-2-3-5-13(12)18
    -11-8-6-10(15)7-9-11/h2-9
    H,15H2,1H3;
    FXHKMQZPYDWTCS-UHFFFAOYSA-N    		 COC(=O)c1ccccc1Oc2ccc(N)cc2; c2(Oc1ccc(c
    c1)N)c(C(OC)=O)cccc2; COC(=O)c1ccccc1Oc2
    ccc(cc2)N    		 methyl 2-(4-aminophenoxy)benzoate
    24791
    JFW    		 4 C17 H16 N4 O S2 InChI=1S/C17H16N4OS2/c1-9
    -6-18-13(10(2)15(9)22-3)7
    -23-17-20-11-4-5-12-16(14
    (11)21-17)24-8-19-12/h4-6
    ,8H,7H2,1-3H3,(H,20,21);
    LPMHHSWQQOYDFY-UHFFFAOYSA-N    		 COc1c(C)cnc(CSc2[nH]c3c4scnc4ccc3n2)c1C;
    Cc1c(OC)c(C)cnc1CSc1nc2ccc3ncsc3c2[NH]1
    ; Cc1cnc(c(c1OC)C)CSc2[nH]c3c(n2)ccc4c3s
    cn4    		 7-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-8H-imidazo[4,5-g][1,3]benzothiazole
    24792
    JFX
    CHEMBL5181555    		 1 C12 H16 F N3 O2 S InChI=1S/C12H16FN3O2S/c1-
    9-11-8-10(4-5-12(11)15-14
    -9)16-19(17,18)7-3-2-6-13
    /h4-5,8,16H,2-3,6-7H2,1H3
    ,(H,14,15);
    AHVAAGWAEHSRBU-UHFFFAOYSA-N    		 Cc1n[nH]c2ccc(N[S](=O)(=O)CCCCF)cc12; Cc
    1c2cc(ccc2[nH]n1)NS(=O)(=O)CCCCF; Cc2c1c
    (ccc(c1)NS(CCCCF)(=O)=O)nn2    		 4-fluoro-N-(3-methyl-1H-indazol-5-yl)butane-1-sulfonamide
    24793
    JFY
    ZINC000000029515    		 1 C11 H17 N O2 S InChI=1S/C11H17NO2S/c1-4-
    9(2)10-5-7-11(8-6-10)12-1
    5(3,13)14/h5-9,12H,4H2,1-
    3H3/t9-/m0/s1;
    VJWRIEFAIWFTHG-VIFPVBQESA-N    		 CC[CH](C)c1ccc(N[S](C)(=O)=O)cc1; c1c(C(
    CC)C)ccc(c1)NS(C)(=O)=O; CCC(C)c1ccc(cc1
    )NS(=O)(=O)C; CC[C@H](C)c1ccc(N[S](C)(=O
    )=O)cc1; CC[C@H](C)c1ccc(cc1)NS(=O)(=O)C    		 N-{4-[(2S)-butan-2-yl]phenyl}methanesulfonamide
    24794
    JFZ
    CHEMBL4877910
    ZINC000005752331    		 12 C12 H15 N O7 InChI=1S/C12H15NO7/c1-6-9
    (14)10(15)11(16)12(19-6)2
    0-8-4-2-7(3-5-8)13(17)18/
    h2-6,9-12,14-16H,1H3/t6-,
    9+,10+,11-,12-/m0/s1;
    YILIDCGSXCGACV-SQKFTNEHSA-N    		 CC1C(C(C(C(O1)Oc2ccc(cc2)[N+](=O)[O-])O)
    O)O; C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1
    )Oc2ccc(cc2)[N+](=O)[O-])O)O)O; C[CH]1O[
    CH](Oc2ccc(cc2)[N+]([O-])=O)[CH](O)[CH](
    O)[CH]1O; C[C@@H]1O[C@@H](Oc2ccc(cc2)[N+
    ]([O-])=O)[C@@H](O)[C@H](O)[C@@H]1O    		 4-nitrophenyl 6-deoxy-alpha-L-galactopyranoside;
    4-nitrophenyl-alpha-L-fucose;
    4-nitrophenyl 6-deoxy-alpha-L-galactoside;
    4-nitrophenyl 6-deoxy-L-galactoside;
    4-nitrophenyl 6-deoxy-galactoside
    24795
    JG0    		 2 C29 H48 N12 O5 InChI=1S/C29H48N12O5/c30-
    11-3-1-8-20-25(44)35-12-4
    -2-9-21(41-29(33)34)26(45
    )38-17-24(43)37-16-19-7-5
    -6-18(14-19)15-23(42)39-2
    2(27(46)40-20)10-13-36-28
    (31)32/h5-7,14,20-22H,1-4
    ,8-13,15-17,30H2,(H,35,44
    )(H,37,43)(H,38,45)(H,39,
    42)(H,40,46)(H4,31,32,36)
    (H4,33,34,41)/t20-,21+,22
    -/m0/s1;
    BLTNNRHGYHMJIZ-BDTNDASRSA-N    		 c1cc2cc(c1)CNC(=O)CNC(=O)C(CCCCNC(=O)C(N
    C(=O)C(NC(=O)C2)CCNC(=N)N)CCCCN)NC(=N)N;
    NCCCC[CH]1NC(=O)[CH](CCNC(N)=N)NC(=O)Cc
    2cccc(CNC(=O)CNC(=O)[CH](CCCCNC1=O)NC(N)
    =N)c2; [H]/N=C(/N)\NCC[C@H]1C(=O)N[C@H](
    C(=O)NCCCC[C@H](C(=O)NCC(=O)NCc2cccc(c2)
    CC(=O)N1)N/C(=N/[H])/N)CCCCN; NCCCC[C@@H
    ]1NC(=O)[C@H](CCNC(N)=N)NC(=O)Cc2cccc(CN
    C(=O)CNC(=O)[C@@H](CCCCNC1=O)NC(N)=N)c2    		 1-[(8R,15S,18S)-15-(4-azanylbutyl)-18-(2-carbamimidamidoethyl)-4,7,14,17,20-pentakis(oxidanylidene)-3,6,13,16,19-pentazabicyclo[20.3.1]hexacosa-1(25),22(26),23-trien-8-yl]guanidine
    24796
    JG1
    CHEMBL178398
    ZINC000028130119    		 2 C20 H21 N3 O2 InChI=1S/C20H21N3O2/c24-1
    8(14-7-2-1-4-10-16-11-5-3
    -6-12-16)20-23-22-19(25-2
    0)17-13-8-9-15-21-17/h3,5
    -6,8-9,11-13,15H,1-2,4,7,
    10,14H2;
    BYQFWIOGPFHXFV-UHFFFAOYSA-N    		 c1ccc(cc1)CCCCCCC(=O)c2nnc(o2)c3ccccn3;
    O=C(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3; O=
    C(c1nnc(o1)c2ncccc2)CCCCCCc3ccccc3    		 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one
    24797
    JG2
    ZINC000098209045    		 2 C20 H23 N3 O3 InChI=1S/C20H23N3O3/c24-2
    0(25,14-8-2-1-4-10-16-11-
    5-3-6-12-16)19-23-22-18(2
    6-19)17-13-7-9-15-21-17/h
    3,5-7,9,11-13,15,24-25H,1
    -2,4,8,10,14H2;
    KSJFCWCEVWDLIS-UHFFFAOYSA-N    		 OC(O)(CCCCCCc1ccccc1)c2oc(nn2)c3ccccn3;
    c1ccc(cc1)CCCCCCC(c2nnc(o2)c3ccccn3)(O)O
    ; n3c(c1nnc(o1)C(O)(O)CCCCCCc2ccccc2)ccc
    c3    		 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptane-1,1-diol;
    7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one, bound form
    24798
    JG3
    ZINC000098209046    		 0 C15 H22 N2 O3 InChI=1S/C15H22N2O3/c16-1
    2(9-11-5-2-1-3-6-11)14(18
    )10-17-8-4-7-13(17)15(19)
    20/h1-3,5-6,12-14,18H,4,7
    -10,16H2,(H,19,20)/t12-,1
    3-,14-/m0/s1;
    NKKTYSQFSAXDJG-IHRRRGAJSA-N    		 N[C@@H](Cc1ccccc1)[C@@H](O)CN2CCC[C@H]2C
    (O)=O; N[CH](Cc1ccccc1)[CH](O)CN2CCC[CH]
    2C(O)=O; O=C(O)C2N(CC(O)C(N)Cc1ccccc1)CC
    C2; c1ccc(cc1)CC(C(CN2CCCC2C(=O)O)O)N; c
    1ccc(cc1)C[C@@H]([C@H](C[N@]2CCC[C@H]2C(
    =O)O)O)N    		 1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]-L-proline
    24799
    JG4
    ZINC000000389924    		 5 C7 H6 N2 S InChI=1S/C7H6N2S/c1-2-6(1
    0-5-1)7-8-3-4-9-7/h1-5H,(
    H,8,9);
    UZLSJAUHCCPJMC-UHFFFAOYSA-N    		 c2cc(c1nccn1)sc2; c1cc(sc1)c2[nH]ccn2; [
    nH]1ccnc1c2sccc2    		 2-(thiophen-2-yl)-1H-imidazole
    24800
    JG5    		 2 C51 H89 N11 O19 S InChI=1S/C51H89N11O19S/c1
    -38(63)52-26-16-15-18-39(
    49(70)71)56-47(68)36-80-3
    3-32-79-30-28-54-44(65)24
    -22-40(50(72)73)55-45(66)
    25-23-41(51(74)75)57-48(6
    9)37-81-34-31-78-29-27-53
    -43(64)21-17-35-82(76,77)
    60-46(67)20-14-12-10-8-6-
    4-2-3-5-7-9-11-13-19-42-5
    8-61-62-59-42/h39-41H,2-3
    7H2,1H3,(H,52,63)(H,53,64
    )(H,54,65)(H,55,66)(H,56,
    68)(H,57,69)(H,60,67)(H,7
    0,71)(H,72,73)(H,74,75)(H
    ,58,59,61,62)/t39-,40+,41
    -/m0/s1;
    FKEQBELVDINLPJ-HMVVSKLPSA-N    		 CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)COCCOCCNC
    (=O)CC[C@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O
    )NC(=O)COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CC
    CCCCCCCCCCCCCc1n[nH]nn1; CC(=O)NCCCC[CH]
    (NC(=O)COCCOCCNC(=O)CC[CH](NC(=O)CC[CH](
    NC(=O)COCCOCCNC(=O)CCC[S](=O)(=O)NC(=O)C
    CCCCCCCCCCCCCCc1n[nH]nn1)C(O)=O)C(O)=O)C
    (O)=O; CC(=O)NCCCCC(C(=O)O)NC(=O)COCCOCC
    NC(=O)CCC(C(=O)O)NC(=O)CCC(C(=O)O)NC(=O)
    COCCOCCNC(=O)CCCS(=O)(=O)NC(=O)CCCCCCCCC
    CCCCCCc1n[nH]nn1; CC(=O)NCCCC[C@H](NC(=O
    )COCCOCCNC(=O)CC[C@@H](NC(=O)CC[C@H](NC(
    =O)COCCOCCNC(=O)CCC[S](=O)(=O)NC(=O)CCCC
    CCCCCCCCCCCc1n[nH]nn1)C(O)=O)C(O)=O)C(O)
    =O    		 Somapacitan;
    (2S)-6-acetamido-2-[[2-[2-[2-[[4-carboxy-4-[[(4S)-4-carboxy-4-[[2-[2-[2-[4-[16-(1H-tetrazol-5-yl)hexadecanoylsulfamoyl]butanoylamino]ethoxy]ethoxy]acetyl]amino]butanoyl]amino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoic acid
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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