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

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

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

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

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

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

    • << < 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 > >>
    Go to page
    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    12801 A1AN9 1 C19 H19 Cl F2 N4 O3 S InChI=1S/C19H19ClF2N4O3S/
    c1-11-13(6-7-14-16(11)19(
    27)26(2)10-23-14)24-18-12
    (22)4-5-15(17(18)20)25-30
    (28,29)9-3-8-21/h4-7,10,2
    4-25H,3,8-9H2,1-2H3;
    VVLVISDSGRHLMB-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C=N2)C)Nc3c(ccc(c3Cl)N
    S(=O)(=O)CCCF)F; CN1C=Nc2ccc(Nc3c(F)ccc(
    N[S](=O)(=O)CCCF)c3Cl)c(C)c2C1=O; FCCCS(
    =O)(=O)Nc1ccc(F)c(Nc2ccc3N=CN(C)C(=O)c3c
    2C)c1Cl    		 N-{2-chloro-3-[(3,5-dimethyl-4-oxo-3,4-dihydroquinazolin-6-yl)amino]-4-fluorophenyl}-3-fluoropropane-1-sulfonamide
    12802 A1ANA 1 C9 H14 N4 O InChI=1S/C9H14N4O/c1-13-5
    -7(10)8(12-13)9(14)11-6-3
    -2-4-6/h5-6H,2-4,10H2,1H3
    ,(H,11,14);
    NILOPFIVQCAHIP-UHFFFAOYSA-N    		 Nc1cn(C)nc1C(=O)NC1CCC1; Cn1cc(c(n1)C(=O
    )NC2CCC2)N; Cn1cc(N)c(n1)C(=O)NC2CCC2    		 4-amino-N-cyclobutyl-1-methyl-1H-pyrazole-3-carboxamide
    12803 A1ANB 1 C11 H15 N O2 InChI=1S/C11H15NO2/c1-7-4
    -8(2)11(9(3)5-7)12-10(14)
    6-13/h4-5,13H,6H2,1-3H3,(
    H,12,14);
    XXCOYYOVKYXTIE-UHFFFAOYSA-N    		 Cc1cc(c(c(c1)C)NC(=O)CO)C; Cc1cc(C)c(NC(
    =O)CO)c(C)c1; O=C(Nc1c(C)cc(C)cc1C)CO    		 2-hydroxy-N-(2,4,6-trimethylphenyl)acetamide
    12804 A1ANC 1 C11 H16 N2 O InChI=1S/C11H16N2O/c1-3-1
    3(4-2)11(14)9-5-7-10(12)8
    -6-9/h5-8H,3-4,12H2,1-2H3;
    RNVOPVJRSRXPSX-UHFFFAOYSA-N    		 CCN(CC)C(=O)c1ccc(N)cc1; CCN(CC)C(=O)c1c
    cc(cc1)N; O=C(c1ccc(N)cc1)N(CC)CC    		 4-amino-N,N-diethylbenzamide
    12805 A1AND 1 C11 H15 N O2 InChI=1S/C11H15NO2/c1-9-6
    -4-5-7-10(9)14-8-11(13)12
    (2)3/h4-7H,8H2,1-3H3;
    QTVILMLWBQTJNT-UHFFFAOYSA-N    		 Cc1ccccc1OCC(=O)N(C)C; CN(C)C(=O)COc1ccc
    cc1C    		 N,N-dimethyl-2-(2-methylphenoxy)acetamide
    12806 A1ANE 1 C8 H6 N2 O2 InChI=1S/C8H6N2O2/c11-8-1
    0-9-7(12-8)6-4-2-1-3-5-6/
    h1-5H,(H,10,11);
    RFJQGIYJJLWZJP-UHFFFAOYSA-N    		 c1ccc(cc1)c2nnc(o2)O; Oc1nnc(o1)c1ccccc1
    ; Oc1oc(nn1)c2ccccc2    		 5-phenyl-1,3,4-oxadiazol-2-ol
    12807 A1ANF 1 C12 H14 Cl N O InChI=1S/C12H14ClNO/c13-1
    1-6-2-1-5-10(11)12(15)9-1
    4-7-3-4-8-14/h1-2,5-6H,3-
    4,7-9H2;
    BDGKBEOKGJRBPL-UHFFFAOYSA-N    		 O=C(CN1CCCC1)c1ccccc1Cl; Clc1ccccc1C(=O)
    CN2CCCC2; c1ccc(c(c1)C(=O)CN2CCCC2)Cl    		 1-(2-chlorophenyl)-2-(pyrrolidin-1-yl)ethan-1-one
    12808 A1ANG 2 C12 H16 F N InChI=1S/C12H16FN/c13-12-
    5-3-10(4-6-12)8-11-2-1-7-
    14-9-11/h3-6,11,14H,1-2,7
    -9H2/t11-/m1/s1;
    WATWKPHWUDHKGA-LLVKDONJSA-N    		 Fc1ccc(C[C@@H]2CCCNC2)cc1; c1cc(ccc1C[C@
    @H]2CCCNC2)F; c1cc(ccc1CC2CCCNC2)F; Fc1c
    cc(C[CH]2CCCNC2)cc1; Fc1ccc(cc1)CC1CCCNC
    1    		 (3R)-3-[(4-fluorophenyl)methyl]piperidine
    12809 A1ANH 1 C4 H2 N2 O InChI=1S/C4H2N2O/c5-1-4-2
    -7-3-6-4/h2-3H;
    UEEBKQWDBWDPKD-UHFFFAOYSA-N    		 c1c(nco1)C#N; N#Cc1cocn1 1,3-oxazole-4-carbonitrile
    12810 A1ANI 2 C22 H25 N7 O2 S InChI=1S/C22H25N7O2S/c1-5
    -23-21(31)16-9-14-19(27-1
    6)24-10-25-20(14)29-18(11
    (2)3)13-6-7-15-17(8-13)32
    -22(28-15)26-12(4)30/h6-1
    1,18H,5H2,1-4H3,(H,23,31)
    (H,26,28,30)(H2,24,25,27,
    29)/t18-/m0/s1;
    AZJTVWHOYVAUON-SFHVURJKSA-N    		 CCNC(=O)c1cc2c([nH]1)ncnc2NC(c3ccc4c(c3)
    sc(n4)NC(=O)C)C(C)C; CCNC(=O)c1[nH]c2ncn
    c(N[C@@H](C(C)C)c3ccc4nc(NC(C)=O)sc4c3)c
    2c1; CCNC(=O)c1cc2c([NH]1)ncnc2NC(c1ccc2
    nc(NC(C)=O)sc2c1)C(C)C; CCNC(=O)c1cc2c([
    nH]1)ncnc2N[C@H](c3ccc4c(c3)sc(n4)NC(=O)
    C)C(C)C; CCNC(=O)c1[nH]c2ncnc(N[CH](C(C)
    C)c3ccc4nc(NC(C)=O)sc4c3)c2c1    		 4-{[(1S)-1-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpropyl]amino}-N-ethyl-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    12811 A1ANJ 1 C32 H38 N6 O3 S InChI=1S/C32H38N6O3S/c1-2
    1(2)30(26-10-9-24-8-5-15-
    42(40,41)29(24)17-26)36-3
    2-27-18-28(35-31(27)33-20
    -34-32)25-7-4-6-23(16-25)
    19-37-11-13-38(14-12-37)2
    2(3)39/h4,6-7,9-10,16-18,
    20-21,30H,5,8,11-15,19H2,
    1-3H3,(H2,33,34,35,36)/t3
    0-/m0/s1;
    BAKHFAHQAALXLH-PMERELPUSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)c5cccc(c5)CN6CCN(CC6)C(=O)C;
    CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cccc(CN4
    CCN(CC4)C(C)=O)c3)c5ccc6CCC[S](=O)(=O)c6
    c5; CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2
    )Nc3c4cc([nH]c4ncn3)c5cccc(c5)CN6CCN(CC6
    )C(=O)C; CC(=O)N1CCN(CC1)Cc1cccc(c1)c1cc
    2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c1)
    C(C)C; CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3cc
    cc(CN4CCN(CC4)C(C)=O)c3)c5ccc6CCC[S](=O)
    (=O)c6c5    		 7-[(1S)-1-{[(6M)-6-{3-[(4-acetylpiperazin-1-yl)methyl]phenyl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12812 A1ANK 1 C25 H25 N7 O2 S InChI=1S/C25H25N7O2S/c1-1
    5(2)23(18-6-5-16-4-3-9-35
    (33,34)21(16)10-18)30-25-
    19-12-20(29-24(19)26-13-2
    7-25)17-7-8-32-14-28-31-2
    2(32)11-17/h5-8,10-15,23H
    ,3-4,9H2,1-2H3,(H2,26,27,
    29,30)/t23-/m0/s1;
    AFWGYYUKTDLUFR-QHCPKHFHSA-N    		 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccn4cnnc4
    c3)c5ccc6CCC[S](=O)(=O)c6c5; CC(C)C(c1cc
    c2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)
    c5ccn6cnnc6c5; CC(C)[C@@H](c1ccc2c(c1)S(
    =O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5ccn6cnn
    c6c5; CC(C)C(Nc1ncnc2[NH]c(cc21)c1cc2nnc
    n2cc1)c1ccc2CCCS(=O)(=O)c2c1; CC(C)[C@H]
    (Nc1ncnc2[nH]c(cc12)c3ccn4cnnc4c3)c5ccc6
    CCC[S](=O)(=O)c6c5    		 7-[(1S)-2-methyl-1-({(6M)-6-[(4R)-[1,2,4]triazolo[4,3-a]pyridin-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12813 A1ANL 1 C27 H31 N5 O5 S2 InChI=1S/C27H31N5O5S2/c1-
    17(2)25(20-6-5-19-4-3-13-
    38(34,35)24(19)14-20)32-2
    7-22-15-23(31-26(22)28-16
    -29-27)18-7-9-21(10-8-18)
    39(36,37)30-11-12-33/h5-1
    0,14-17,25,30,33H,3-4,11-
    13H2,1-2H3,(H2,28,29,31,3
    2)/t25-/m0/s1;
    VZJNPQLAERMJHF-VWLOTQADSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)c5ccc(cc5)S(=O)(=O)NCCO; CC(C
    )[CH](Nc1ncnc2[nH]c(cc12)c3ccc(cc3)[S](=
    O)(=O)NCCO)c4ccc5CCC[S](=O)(=O)c5c4; OCC
    NS(=O)(=O)c1ccc(cc1)c1cc2c([NH]1)ncnc2NC
    (c1ccc2CCCS(=O)(=O)c2c1)C(C)C; CC(C)[C@@
    H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]
    c4ncn3)c5ccc(cc5)S(=O)(=O)NCCO; CC(C)[C@
    H](Nc1ncnc2[nH]c(cc12)c3ccc(cc3)[S](=O)(
    =O)NCCO)c4ccc5CCC[S](=O)(=O)c5c4    		 4-(4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-N-(2-hydroxyethyl)benzene-1-sulfonamide
    12814 A1ANM 2 C62 H65 Cl2 F6 N11 O10 InChI=1S/C62H65Cl2F6N11O1
    0/c1-35-31-80(32-36(2)79(
    35)3)53-11-6-37(24-52(53)
    78-60(86)44-29-74-55(83)2
    6-46(44)62(68,69)70)43-22
    -39(5-9-48(43)65)59(85)73
    -13-15-89-17-19-91-21-20-
    90-18-16-88-14-12-72-56(8
    4)34-81-33-40(28-76-81)58
    -57(42-8-7-41(63)25-50(42
    )67)45(30-75-58)61(87)77-
    51(27-54(71)82)38-4-10-49
    (66)47(64)23-38/h4-11,22-
    26,28-30,33,35-36,51,75H,
    12-21,27,31-32,34H2,1-3H3
    ,(H2,71,82)(H,72,84)(H,73
    ,85)(H,74,83)(H,77,87)(H,
    78,86)/t35-,36+,51-/m0/s1;
    IEXYZXCDEBBCLL-YGQKNTHVSA-N    		 C[C@@H]1CN(C[C@@H](N1C)C)c2ccc(cc2NC(=O)
    C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)N
    CCOCCOCCOCCOCCNC(=O)Cn5cc(cn5)c6c(c(c[nH
    ]6)C(=O)N[C@@H](CC(=O)N)c7ccc(c(c7)Cl)F)
    c8ccc(cc8F)Cl; FC(F)(F)C1=CC(=O)NC=C1C(=
    O)Nc1cc(ccc1N1CC(C)N(C)C(C)C1)c1cc(ccc1F
    )C(=O)NCCOCCOCCOCCOCCNC(=O)Cn1cc(cn1)c1[
    NH]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1
    c1ccc(Cl)cc1F; C[C@@H]1CN(C[C@H](C)N1C)c
    2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)c4c
    c(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn5cc(
    cn5)c6[nH]cc(C(=O)N[C@@H](CC(N)=O)c7ccc(
    F)c(Cl)c7)c6c8ccc(Cl)cc8F; CC1CN(CC(N1C)
    C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(F)F)
    c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(=O)Cn5
    cc(cn5)c6c(c(c[nH]6)C(=O)NC(CC(=O)N)c7cc
    c(c(c7)Cl)F)c8ccc(cc8F)Cl; C[CH]1CN(C[CH
    ](C)N1C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F
    )(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCNC(
    =O)Cn5cc(cn5)c6[nH]cc(C(=O)N[CH](CC(N)=O
    )c7ccc(F)c(Cl)c7)c6c8ccc(Cl)cc8F    		 N-{(1P)-5'-[(17-{(4P)-4-[(2P)-4-{[(1R)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-1H-pyrazol-1-yl}-16-oxo-3,6,9,12-tetraoxa-15-azaheptadecan-1-yl)carbamoyl]-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide;
    OICR-40407
    12815 A1ANN 2 C65 H71 Cl2 F7 N8 O11 InChI=1S/C65H71Cl2F7N8O11
    /c1-39-37-82(38-40(2)81(3
    9)3)58-14-6-41(32-57(58)8
    0-63(86)46-10-8-45(68)34-
    50(46)65(72,73)74)48-30-4
    3(5-11-52(48)69)62(85)77-
    17-19-89-21-23-91-25-27-9
    3-29-28-92-26-24-90-22-20
    -88-18-16-76-60(84)15-13-
    55-61(47-9-7-44(66)33-54(
    47)71)49(36-78-55)64(87)7
    9-56(35-59(75)83)42-4-12-
    53(70)51(67)31-42/h4-15,3
    0-34,36,39-40,56,78H,16-2
    9,35,37-38H2,1-3H3,(H2,75
    ,83)(H,76,84)(H,77,85)(H,
    79,87)(H,80,86)/b15-13-/t
    39-,40+,56-/m1/s1;
    AZQCZOCUEHEYOE-MCMVASRSSA-N    		 CC1CN(CC(N1C)C)c2ccc(cc2NC(=O)c3ccc(cc3C
    (F)(F)F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOC
    COCCOCCNC(=O)C=Cc5c(c(c[nH]5)C(=O)NC(CC(
    =O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7F)Cl; C[C@
    @H]1CN(C[C@@H](N1C)C)c2ccc(cc2NC(=O)c3cc
    c(cc3C(F)(F)F)F)c4cc(ccc4F)C(=O)NCCOCCOC
    COCCOCCOCCOCCNC(=O)/C=C/c5c(c(c[nH]5)C(=
    O)N[C@@H](CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(
    cc7F)Cl; C[CH]1CN(C[CH](C)N1C)c2ccc(cc2N
    C(=O)c3ccc(F)cc3C(F)(F)F)c4cc(ccc4F)C(=O
    )NCCOCCOCCOCCOCCOCCOCCNC(=O)C=Cc5[nH]cc(
    C(=O)N[CH](CC(N)=O)c6ccc(F)c(Cl)c6)c5c7c
    cc(Cl)cc7F; C[C@H]1CN(C[C@@H](C)N1C)c2cc
    c(cc2NC(=O)c3ccc(F)cc3C(F)(F)F)c4cc(ccc4
    F)C(=O)NCCOCCOCCOCCOCCOCCOCCNC(=O)/C=C/c
    5[nH]cc(C(=O)N[C@@H](CC(N)=O)c6ccc(F)c(C
    l)c6)c5c7ccc(Cl)cc7F; Fc1ccc(cc1Cl)C(CC(
    N)=O)NC(=O)c1c[NH]c(/C=C/C(=O)NCCOCCOCCO
    CCOCCOCCOCCNC(=O)c2cc(c(F)cc2)c2ccc(N3CC
    (C)N(C)C(C)C3)c(NC(=O)c3ccc(F)cc3C(F)(F)
    F)c2)c1c1ccc(Cl)cc1F    		 (4P)-N-[(1R)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-[(25E)-1-{(1P)-6-fluoro-3'-[4-fluoro-2-(trifluoromethyl)benzamido]-4'-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-1,24-dioxo-5,8,11,14,17,20-hexaoxa-2,23-diazahexacos-25-en-26-yl]-1H-pyrrole-3-carboxamide;
    OICR-40792
    12816 A1ANP 1 C18 H21 N5 O2 S InChI=1S/C18H21N5O2S/c1-1
    1(2)15(23-17-13-7-8-19-16
    (13)20-10-21-17)14-6-5-12
    -4-3-9-26(24,25)18(12)22-
    14/h5-8,10-11,15H,3-4,9H2
    ,1-2H3,(H2,19,20,21,23)/t
    15-/m1/s1;
    SFIVQLRPFXQAEA-OAHLLOKOSA-N    		 CC(C)[C@@H](c1ccc2c(n1)S(=O)(=O)CCC2)Nc3
    c4cc[nH]c4ncn3; CC(C)[CH](Nc1ncnc2[nH]cc
    c12)c3ccc4CCC[S](=O)(=O)c4n3; CC(C)C(Nc1
    ncnc2[NH]ccc21)c1ccc2CCCS(=O)(=O)c2n1; C
    C(C)C(c1ccc2c(n1)S(=O)(=O)CCC2)Nc3c4cc[n
    H]c4ncn3; CC(C)[C@H](Nc1ncnc2[nH]ccc12)c
    3ccc4CCC[S](=O)(=O)c4n3    		 7-{(1R)-2-methyl-1-[(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propyl}-3,4-dihydro-1lambda~6~-thiopyrano[2,3-b]pyridine-1,1(2H)-dione
    12817 A1ANQ 2 C23 H22 N8 O2 InChI=1S/C23H22N8O2/c1-12
    (2)21(13-4-5-19-17(6-13)2
    8-20(32)10-33-19)30-23-14
    -7-16(29-22(14)25-11-26-2
    3)15-9-27-31(3)18(15)8-24
    /h4-7,9,11-12,21H,10H2,1-
    3H3,(H,28,32)(H2,25,26,29
    ,30)/t21-/m0/s1;
    HIBYLZIZKUOGJT-NRFANRHFSA-N    		 CC(C)C(c1ccc2c(c1)NC(=O)CO2)Nc3c4cc([nH]
    c4ncn3)c5cnn(c5C#N)C; CC(C)[CH](Nc1ncnc2
    [nH]c(cc12)c3cnn(C)c3C#N)c4ccc5OCC(=O)Nc
    5c4; CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn
    (C)c3C#N)c4ccc5OCC(=O)Nc5c4; N#Cc1n(C)nc
    c1c1cc2c([NH]1)ncnc2NC(c1ccc2OCC(=O)Nc2c
    1)C(C)C; CC(C)[C@@H](c1ccc2c(c1)NC(=O)CO
    2)Nc3c4cc([nH]c4ncn3)c5cnn(c5C#N)C    		 (4M)-1-methyl-4-(4-{[(1S)-2-methyl-1-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)propyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-6-yl)-1H-pyrazole-5-carbonitrile
    12818 A1ANR 2 C24 H30 N6 O3 S InChI=1S/C24H30N6O3S/c1-1
    4(2)21(16-7-6-15-5-4-8-34
    (32,33)20(15)9-16)29-23-1
    8-10-19(28-22(18)25-13-26
    -23)24(31)27-17-11-30(3)1
    2-17/h6-7,9-10,13-14,17,2
    1H,4-5,8,11-12H2,1-3H3,(H
    ,27,31)(H2,25,26,28,29)/t
    21-/m0/s1;
    BDLKQPHDUZTNPZ-NRFANRHFSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C(=O)NC3CN
    (C)C3)c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[CH
    ](Nc1ncnc2[nH]c(cc12)C(=O)NC3CN(C)C3)c4c
    cc5CCC[S](=O)(=O)c5c4; CN1CC(C1)NC(=O)c1
    cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c
    1)C(C)C; CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2
    )Nc3c4cc([nH]c4ncn3)C(=O)NC5CN(C5)C; CC(
    C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4c
    c([nH]c4ncn3)C(=O)NC5CN(C5)C    		 4-{[(1S)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-(1-methylazetidin-3-yl)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    12819 A1ANS 1 C20 H25 N5 O4 S2 InChI=1S/C20H25N5O4S2/c1-
    12(2)18(14-7-6-13-5-4-8-3
    0(26,27)16(13)9-14)25-20-
    15-10-17(31(28,29)21-3)24
    -19(15)22-11-23-20/h6-7,9
    -12,18,21H,4-5,8H2,1-3H3,
    (H2,22,23,24,25)/t18-/m1/
    s1;
    FHUIJWAQRCVMCJ-GOSISDBHSA-N    		 CN[S](=O)(=O)c1[nH]c2ncnc(N[C@@H](C(C)C)
    c3ccc4CCC[S](=O)(=O)c4c3)c2c1; CC(C)[C@@
    H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]
    c4ncn3)S(=O)(=O)NC; CN[S](=O)(=O)c1[nH]c
    2ncnc(N[CH](C(C)C)c3ccc4CCC[S](=O)(=O)c4
    c3)c2c1; CNS(=O)(=O)c1cc2c([NH]1)ncnc2NC
    (c1ccc2CCCS(=O)(=O)c2c1)C(C)C; CC(C)C(c1
    ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn
    3)S(=O)(=O)NC    		 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-methyl-7H-pyrrolo[2,3-d]pyrimidine-6-sulfonamide
    12820 A1ANT 4 C9 H15 N2 O14 P3 InChI=1S/C9H15N2O14P3/c1-
    4-2-11(9(14)10-7(4)13)8-6
    (12)5(3-22-8)23-27(18,19)
    25-28(20,21)24-26(15,16)1
    7/h2,5-6,8,12H,3H2,1H3,(H
    ,18,19)(H,20,21)(H,10,13,
    14)(H2,15,16,17)/t5-,6-,8
    -/m1/s1;
    JSABWHHNWKQTOZ-ATRFCDNQSA-N    		 CC1=CN([CH]2OC[CH](O[P](O)(=O)O[P](O)(=O
    )O[P](O)(O)=O)[CH]2O)C(=O)NC1=O; CC1=CN(
    C(=O)NC1=O)C2C(C(CO2)OP(=O)(O)OP(=O)(O)O
    P(=O)(O)O)O; CC1=CN(C(=O)NC1=O)[C@H]2[C@
    @H]([C@H](CO2)OP(=O)(O)OP(=O)(O)OP(=O)(O
    )O)O; CC1=CN([C@@H]2OC[C@@H](O[P](O)(=O)
    O[P](O)(=O)O[P](O)(O)=O)[C@H]2O)C(=O)NC1
    =O    		 [(3~{S},4~{R},5~{R})-5-[5-methyl-2,4-bis(oxidanylidene)pyrimidin-1-yl]-4-oxidanyl-oxolan-3-yl] [oxidanyl(phosphonooxy)phosphoryl] hydrogen phosphate
    12821 A1ANU 1 C29 H31 N5 O3 S InChI=1S/C29H31N5O3S/c1-1
    6(2)25(19-8-7-17-6-5-11-3
    8(36,37)24(17)13-19)34-27
    -20-14-23(32-26(20)30-15-
    31-27)18-9-10-22-21(12-18
    )29(3,4)28(35)33-22/h7-10
    ,12-16,25H,5-6,11H2,1-4H3
    ,(H,33,35)(H2,30,31,32,34
    )/t25-/m1/s1;
    AZBXATZFZIBFDC-RUZDIDTESA-N    		 CC(C)[CH](Nc1ncnc2[nH]c(cc12)c3ccc4NC(=O
    )C(C)(C)c4c3)c5ccc6CCC[S](=O)(=O)c6c5; C
    C(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c
    4cc([nH]c4ncn3)c5ccc6c(c5)C(C(=O)N6)(C)C
    ; O=C1Nc2ccc(cc2C1(C)C)c1cc2c([NH]1)ncnc
    2NC(c1ccc2CCCS(=O)(=O)c2c1)C(C)C; CC(C)[
    C@H](Nc1ncnc2[nH]c(cc12)c3ccc4NC(=O)C(C)
    (C)c4c3)c5ccc6CCC[S](=O)(=O)c6c5; CC(C)C
    (c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4
    ncn3)c5ccc6c(c5)C(C(=O)N6)(C)C    		 7-[(1R)-1-{[(6M)-6-(3,3-dimethyl-2-oxo-2,3-dihydro-1H-indol-5-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12822 A1ANV 1 C20 H24 N4 O4 S2 InChI=1S/C20H24N4O4S2/c1-
    12(2)18(14-7-6-13-5-4-8-3
    0(27,28)16(13)9-14)24-20-
    15-10-17(29(3,25)26)23-19
    (15)21-11-22-20/h6-7,9-12
    ,18H,4-5,8H2,1-3H3,(H2,21
    ,22,23,24)/t18-/m1/s1;
    MVEPBFBWMFRKHV-GOSISDBHSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)S(=O)(=O)C; CC(C)[C@H](Nc1ncn
    c2[nH]c(cc12)[S](C)(=O)=O)c3ccc4CCC[S](=
    O)(=O)c4c3; CC(C)[C@@H](c1ccc2c(c1)S(=O)
    (=O)CCC2)Nc3c4cc([nH]c4ncn3)S(=O)(=O)C;
    CC(C)[CH](Nc1ncnc2[nH]c(cc12)[S](C)(=O)=
    O)c3ccc4CCC[S](=O)(=O)c4c3; CS(=O)(=O)c1
    cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c
    1)C(C)C    		 7-[(1R)-1-{[6-(methanesulfonyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12823 A1ANW 1 C23 H26 N4 O3 S InChI=1S/C23H26N4O3S/c1-1
    4(2)21(16-6-5-15-4-3-9-31
    (28,29)20(15)10-16)27-23-
    18-11-19(17-7-8-30-12-17)
    26-22(18)24-13-25-23/h5-7
    ,10-11,13-14,21H,3-4,8-9,
    12H2,1-2H3,(H2,24,25,26,2
    7)/t21-/m1/s1;
    QSFMFZUYFVRNFR-OAQYLSRUSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)C5=CCOC5; CC(C)[C@@H](c1ccc2c
    (c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)C5=
    CCOC5; CC(C)[CH](Nc1ncnc2[nH]c(cc12)C3=C
    COC3)c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[C@H
    ](Nc1ncnc2[nH]c(cc12)C3=CCOC3)c4ccc5CCC[
    S](=O)(=O)c5c4; CC(C)C(Nc1ncnc2[NH]c(cc2
    1)C1=CCOC1)c1ccc2CCCS(=O)(=O)c2c1    		 7-[(1R)-1-{[(6M)-6-(2,5-dihydrofuran-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12824 A1ANX 1 C22 H24 N6 O2 S InChI=1S/C22H24N6O2S/c1-1
    3(2)20(15-6-5-14-4-3-7-31
    (29,30)19(14)8-15)28-22-1
    7-9-18(16-10-25-26-11-16)
    27-21(17)23-12-24-22/h5-6
    ,8-13,20H,3-4,7H2,1-2H3,(
    H,25,26)(H2,23,24,27,28)/
    t20-/m1/s1;
    DUDLAUWJUXWZDU-HXUWFJFHSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3c[nH]nc3
    )c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[CH](Nc1
    ncnc2[nH]c(cc12)c3c[nH]nc3)c4ccc5CCC[S](
    =O)(=O)c5c4; CC(C)C(Nc1ncnc2[NH]c(cc21)c
    1c[NH]nc1)c1ccc2CCCS(=O)(=O)c2c1; CC(C)C
    (c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4
    ncn3)c5c[nH]nc5; CC(C)[C@@H](c1ccc2c(c1)
    S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5c[nH]
    nc5    		 7-[(1R)-2-methyl-1-{[(6M)-6-(1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12825 A1ANY 1 C25 H27 N5 O3 S InChI=1S/C25H27N5O3S/c1-1
    5(2)23(17-7-6-16-5-4-10-3
    4(32,33)21(16)11-17)29-25
    -19-12-20(28-24(19)26-14-
    27-25)18-8-9-22(31)30(3)1
    3-18/h6-9,11-15,23H,4-5,1
    0H2,1-3H3,(H2,26,27,28,29
    )/t23-/m1/s1;
    MGJJHXRFQROKDH-HSZRJFAPSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)C5=CN(C(=O)C=C5)C; O=C1C=CC(=
    CN1C)c1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)
    (=O)c2c1)C(C)C; CC(C)[C@H](Nc1ncnc2[nH]c
    (cc12)C3=CN(C)C(=O)C=C3)c4ccc5CCC[S](=O)
    (=O)c5c4; CC(C)[C@@H](c1ccc2c(c1)S(=O)(=
    O)CCC2)Nc3c4cc([nH]c4ncn3)C5=CN(C(=O)C=C
    5)C; CC(C)[CH](Nc1ncnc2[nH]c(cc12)C3=CN(
    C)C(=O)C=C3)c4ccc5CCC[S](=O)(=O)c5c4    		 7-[(1R)-2-methyl-1-{[(6M)-6-(1-methyl-6-oxo-1,6-dihydropyridin-3-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12826 A1ANZ 1 C28 H34 N6 O3 S InChI=1S/C28H34N6O3S/c1-1
    8(2)26(21-8-7-19-6-5-13-3
    8(35,36)24(19)14-21)33-28
    -22-16-23(32-27(22)30-17-
    31-28)20-9-10-29-25(15-20
    )37-12-11-34(3)4/h7-10,14
    -18,26H,5-6,11-13H2,1-4H3
    ,(H2,30,31,32,33)/t26-/m1
    /s1;
    VPBOWMQFQZZIDC-AREMUKBSSA-N    		 CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc(
    [nH]c4ncn3)c5ccnc(c5)OCCN(C)C; CC(C)[CH]
    (Nc1ncnc2[nH]c(cc12)c3ccnc(OCCN(C)C)c3)c
    4ccc5CCC[S](=O)(=O)c5c4; CC(C)[C@@H](c1c
    cc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3
    )c5ccnc(c5)OCCN(C)C; CN(C)CCOc1nccc(c1)c
    1cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2
    c1)C(C)C; CC(C)[C@H](Nc1ncnc2[nH]c(cc12)
    c3ccnc(OCCN(C)C)c3)c4ccc5CCC[S](=O)(=O)c
    5c4    		 7-[(1R)-1-{[(6M)-6-{2-[2-(dimethylamino)ethoxy]pyridin-4-yl}-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12827 A1AOA 1 C24 H30 N4 O3 S InChI=1S/C24H30N4O3S/c1-1
    4(2)23(17-7-6-16-5-4-10-3
    2(30,31)21(16)11-17)27-24
    -22-19(25-13-26-24)12-18-
    8-9-20(22)28(18)15(3)29/h
    6-7,11,13-14,18,20,23H,4-
    5,8-10,12H2,1-3H3,(H,25,2
    6,27)/t18-,20+,23-/m0/s1;
    YQVZACVGLGJOQE-NOXFTYBFSA-N    		 CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O)CCC2)Nc3
    c4c(ncn3)C[C@H]5CC[C@@H]4N5C(=O)C; CC(C)
    [C@H](Nc1ncnc2C[C@H]3CC[C@H](N3C(C)=O)c1
    2)c4ccc5CCC[S](=O)(=O)c5c4; CC(=O)N1C2CC
    C1Cc1ncnc(NC(c3ccc4CCCS(=O)(=O)c4c3)C(C)
    C)c21; CC(C)C(c1ccc2c(c1)S(=O)(=O)CCC2)N
    c3c4c(ncn3)CC5CCC4N5C(=O)C; CC(C)[CH](Nc
    1ncnc2C[CH]3CC[CH](N3C(C)=O)c12)c4ccc5CC
    C[S](=O)(=O)c5c4    		 7-[(1S)-1-{[(5R,8S)-10-acetyl-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidin-4-yl]amino}-2-methylpropyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12828 A1AOB 1 C25 H32 N6 O3 S InChI=1S/C25H32N6O3S/c1-1
    5(2)22(17-7-6-16-5-4-10-3
    5(33,34)21(16)11-17)30-24
    -19-12-20(29-23(19)26-14-
    27-24)25(32)28-18-8-9-31(
    3)13-18/h6-7,11-12,14-15,
    18,22H,4-5,8-10,13H2,1-3H
    3,(H,28,32)(H2,26,27,29,3
    0)/t18-,22-/m1/s1;
    QEVYAPKJBMOYGR-XMSQKQJNSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)C(=O)N[C@@
    H]3CCN(C)C3)c4ccc5CCC[S](=O)(=O)c5c4; CC
    (C)[CH](Nc1ncnc2[nH]c(cc12)C(=O)N[CH]3CC
    N(C)C3)c4ccc5CCC[S](=O)(=O)c5c4; CC(C)C(
    c1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4n
    cn3)C(=O)NC5CCN(C5)C; CN1CCC(C1)NC(=O)c1
    cc2c([NH]1)ncnc2NC(c1ccc2CCCS(=O)(=O)c2c
    1)C(C)C; CC(C)[C@@H](c1ccc2c(c1)S(=O)(=O
    )CCC2)Nc3c4cc([nH]c4ncn3)C(=O)N[C@@H]5CC
    N(C5)C    		 4-{[(1R)-1-(1,1-dioxo-1,2,3,4-tetrahydro-1lambda~6~-benzothiopyran-7-yl)-2-methylpropyl]amino}-N-[(3R)-1-methylpyrrolidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide
    12829 A1AOC 1 C23 H26 N6 O2 S InChI=1S/C23H26N6O2S/c1-1
    4(2)21(16-7-6-15-5-4-8-32
    (30,31)20(15)9-16)28-23-1
    8-10-19(17-11-26-29(3)12-
    17)27-22(18)24-13-25-23/h
    6-7,9-14,21H,4-5,8H2,1-3H
    3,(H2,24,25,27,28)/t21-/m
    0/s1;
    VEHUOEZZWMFMSY-NRFANRHFSA-N    		 CC(C)[C@H](Nc1ncnc2[nH]c(cc12)c3cnn(C)c3
    )c4ccc5CCC[S](=O)(=O)c5c4; CC(C)[C@@H](c
    1ccc2c(c1)S(=O)(=O)CCC2)Nc3c4cc([nH]c4nc
    n3)c5cnn(c5)C; CC(C)[CH](Nc1ncnc2[nH]c(c
    c12)c3cnn(C)c3)c4ccc5CCC[S](=O)(=O)c5c4;
    Cn1cc(cn1)c1cc2c([NH]1)ncnc2NC(c1ccc2CC
    CS(=O)(=O)c2c1)C(C)C; CC(C)C(c1ccc2c(c1)
    S(=O)(=O)CCC2)Nc3c4cc([nH]c4ncn3)c5cnn(c
    5)C    		 7-[(1S)-2-methyl-1-{[(6M)-6-(1-methyl-1H-pyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}propyl]-3,4-dihydro-1lambda~6~-benzothiopyran-1,1(2H)-dione
    12830 A1AOE 1 C15 H21 F3 N2 O2 InChI=1S/C15H21F3N2O2/c16
    -15(17,18)11-2-1-3-14(8-1
    1)22-10-13(21)9-20-6-4-12
    (19)5-7-20/h1-3,8,12-13,2
    1H,4-7,9-10,19H2/t13-/m1/
    s1;
    ADGXNJWEGDDFPZ-CYBMUJFWSA-N    		 c1cc(cc(c1)OCC(CN2CCC(CC2)N)O)C(F)(F)F;
    c1cc(cc(c1)OC[C@@H](CN2CCC(CC2)N)O)C(F)(
    F)F; NC1CCN(CC1)C[C@@H](O)COc2cccc(c2)C(
    F)(F)F; OC(CN1CCC(N)CC1)COc1cc(ccc1)C(F)
    (F)F; NC1CCN(CC1)C[CH](O)COc2cccc(c2)C(F
    )(F)F    		 (2R)-1-(4-aminopiperidin-1-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
    12831 A1AOF 1 C14 H18 Cl2 N2 O2 InChI=1S/C14H18Cl2N2O2/c1
    5-8-1-9(16)3-11(2-8)20-7-
    10(19)4-18-14-12-5-17-6-1
    3(12)14/h1-3,10,12-14,17-
    19H,4-7H2/t10-,12-,13-/m0
    /s1;
    FIVMCSMGUNMJBM-DRZSPHRISA-N    		 c1c(cc(cc1Cl)Cl)OCC(CNC2C3C2CNC3)O; O[CH
    ](CNC1[CH]2CNC[CH]12)COc3cc(Cl)cc(Cl)c3;
    O[C@@H](CNC1[C@H]2CNC[C@H]12)COc3cc(Cl)
    cc(Cl)c3; c1c(cc(cc1Cl)Cl)OC[C@H](CNC2[C
    @@H]3[C@@H]2CNC3)O; Clc1cc(cc(Cl)c1)OCC(
    O)CNC1C2CNCC21    		 (2S)-1-{[(1R,5R)-3-azabicyclo[3.1.0]hexan-6-yl]amino}-3-(3,5-dichlorophenoxy)propan-2-ol
    12832 A1AOH 4 C42 H55 N7 O6 S InChI=1S/C42H55N7O6S/c1-1
    0-48-34-16-15-27-19-29(34
    )30(38(48)28-13-11-17-43-
    36(28)25(4)54-9)21-42(6,7
    )23-55-41(53)31-14-12-18-
    49(46-31)40(52)32(20-35-4
    4-33(27)22-56-35)45-39(51
    )37(24(2)3)47(8)26(5)50/h
    11,13,15-17,19,22,24-25,3
    1-32,37,46H,10,12,14,18,2
    0-21,23H2,1-9H3,(H,45,51)
    /t25-,31+,32-,37?/m0/s1;
    VYOHGUPLOVGJNF-GVIHERBISA-N    		 CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]4CCC
    [N@](N4)C(=O)[C@H](Cc5scc3n5)NC(=O)[C@H]
    (C(C)C)N(C)C(C)=O)c1c6cccnc6[C@H](C)OC;
    CCn1c2ccc-3cc2c(c1c4cccnc4C(C)OC)CC(COC(
    =O)C5CCCN(N5)C(=O)C(Cc6nc3cs6)NC(=O)C(C(
    C)C)N(C)C(=O)C)(C)C; CCn1c2ccc-3cc2c(c1c
    4cccnc4[C@H](C)OC)CC(COC(=O)[C@@H]5CCCN(
    N5)C(=O)[C@H](Cc6nc3cs6)NC(=O)[C@H](C(C)
    C)N(C)C(=O)C)(C)C; CCn1c2ccc3cc2c(CC(C)(
    C)COC(=O)[CH]4CCC[N](N4)C(=O)[CH](Cc5scc
    3n5)NC(=O)[CH](C(C)C)N(C)C(C)=O)c1c6cccn
    c6[CH](C)OC; CC(=O)N(C)C(C(C)C)C(=O)NC1C
    c2nc(cs2)c2ccc3n(CC)c(c4cccnc4C(C)OC)c(C
    C(C)(C)COC(=O)C4CCCN(N4)C1=O)c3c2    		 (2R)-N-[(1P,7S,9S,13R,20M)-21-ethyl-20-{2-[(1S)-1-methoxyethyl]pyridin-3-yl}-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-methyl-2-(N-methylacetamido)butanamide (non-preferred name)
    12833 A1AOL 4 C51 H67 N7 O8 InChI=1S/C51H67N7O8/c1-10
    -43(60)56-21-18-34(28-56)
    48(62)55(8)45(30(3)4)47(6
    1)53-41-24-32-22-35(25-36
    (59)23-32)33-16-17-42-38(
    26-33)39(46(57(42)11-2)37
    -14-12-19-52-44(37)31(5)6
    5-9)27-51(6,7)29-66-50(64
    )40-15-13-20-58(54-40)49(
    41)63/h12,14,16-17,19,22-
    23,25-26,30-31,34,40-41,4
    5,54,59H,10-11,13,15,18,2
    0-21,24,27-29H2,1-9H3,(H,
    53,61);
    IOEUVNYCYLOKMG-UHFFFAOYSA-N    		 CCC(=O)N1CCC(C1)C(=O)N(C)C(C(C)C)C(=O)NC
    2Cc3cc(cc(c3)O)-c4ccc5c(c4)c(c(n5CC)c6cc
    cnc6C(C)OC)CC(COC(=O)C7CCCN(C2=O)N7)(C)C
    ; CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[CH]4CCC
    [N](N4)C(=O)[CH](Cc5cc(O)cc3c5)NC(=O)[CH
    ](C(C)C)N(C)C(=O)[CH]6CCN(C6)C(=O)CC)c1c
    7cccnc7[CH](C)OC; CCC(=O)N1CCC(C1)C(=O)N
    (C)C(C(C)C)C(=O)NC1Cc2cc(cc(O)c2)c2ccc3c
    (c2)c(CC(C)(C)COC(=O)C2CCCN(N2)C1=O)c(n3
    CC)c1cccnc1C(C)OC; CCC(=O)N1CC[C@@H](C1)
    C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@H]2Cc3cc(
    cc(c3)O)-c4ccc5c(c4)c(c(n5CC)c6cccnc6[C@
    H](C)OC)CC(COC(=O)[C@@H]7CCCN(C2=O)N7)(C
    )C; CCn1c2ccc3cc2c(CC(C)(C)COC(=O)[C@@H]
    4CCC[N@@](N4)C(=O)[C@H](Cc5cc(O)cc3c5)NC
    (=O)[C@H](C(C)C)N(C)C(=O)[C@H]6CCN(C6)C(
    =O)CC)c1c7cccnc7[C@H](C)OC    		 (3R)-N-[(2S)-1-{[(1M,8R,10R,14S,21M)-22-ethyl-4-hydroxy-21-{2-[(1R)-1-methoxyethyl]pyridin-3-yl}-18,18-dimethyl-9,15-dioxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.1~2,6~.1~10,14~.0~23,27~]nonacosa-1(25),2(29),3,5,20,23,26-heptaen-8-yl]amino}-3-methyl-1-oxobutan-2-yl]-N-methyl-1-propanoylpyrrolidine-3-carboxamide (non-preferred name)
    12834 A1AON 1 C19 H21 Cl2 F3 N4 O2 InChI=1S/C19H21Cl2F3N4O2/
    c20-15-2-1-14(9-16(15)21)
    30-11-13(29)10-28-7-4-12(
    5-8-28)26-18-25-6-3-17(27
    -18)19(22,23)24/h1-3,6,9,
    12-13,29H,4-5,7-8,10-11H2
    ,(H,25,26,27)/t13-/m0/s1;
    DEXPLCIUOWIUDC-ZDUSSCGKSA-N    		 O[CH](COc1ccc(Cl)c(Cl)c1)CN2CCC(CC2)Nc3n
    ccc(n3)C(F)(F)F; OC(CN1CCC(CC1)Nc1nc(ccn
    1)C(F)(F)F)COc1ccc(Cl)c(Cl)c1; c1cc(c(cc
    1OC[C@H](CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F)
    O)Cl)Cl; O[C@H](COc1ccc(Cl)c(Cl)c1)CN2CC
    C(CC2)Nc3nccc(n3)C(F)(F)F; c1cc(c(cc1OCC
    (CN2CCC(CC2)Nc3nccc(n3)C(F)(F)F)O)Cl)Cl    		 (2S)-1-(3,4-dichlorophenoxy)-3-(4-{[4-(trifluoromethyl)pyrimidin-2-yl]amino}piperidin-1-yl)propan-2-ol
    12835 A1AOW 2 C21 H29 N3 O4 InChI=1S/C21H29N3O4/c1-14
    (2)18-12-17(28-23-18)13-2
    2-21(25)15-5-6-19(26-4)20
    (11-15)27-16-7-9-24(3)10-
    8-16/h5-6,11-12,14,16H,7-
    10,13H2,1-4H3,(H,22,25);
    WBLVOWHFRUAMCP-UHFFFAOYSA-N    		 COc1ccc(cc1OC2CCN(C)CC2)C(=O)NCc3onc(c3)
    C(C)C; CC(C)c1cc(CNC(=O)c2ccc(OC)c(OC3CC
    N(C)CC3)c2)on1; CC(C)c1cc(on1)CNC(=O)c2c
    cc(c(c2)OC3CCN(CC3)C)OC    		 4-methoxy-3-[(1-methylpiperidin-4-yl)oxy]-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}benzamide
    12836 A1AP1 0 C9 H12 N O6 P InChI=1S/C9H12NO6P/c10-8(
    9(11)12)5-6-1-3-7(4-2-6)1
    6-17(13,14)15/h1-4,8H,5,1
    0H2,(H,11,12)(H2,13,14,15
    )/t8-/m1/s1;
    DCWXELXMIBXGTH-MRVPVSSYSA-N    		 N[C@H](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O; N
    [CH](Cc1ccc(O[P](O)(O)=O)cc1)C(O)=O; OP(
    =O)(O)Oc1ccc(cc1)CC(N)C(=O)O; c1cc(ccc1C
    C(C(=O)O)N)OP(=O)(O)O; c1cc(ccc1C[C@H](C
    (=O)O)N)OP(=O)(O)O    		 O-phosphono-D-tyrosine
    12837 A1AP2 1 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c13-8
    -2-1-6(3-10-8)12-9(14)7-4
    -15-5-11-7/h4-6H,1-3H2,(H
    ,10,13)(H,12,14)/t6-/m0/s
    1;
    MTDCJLXPYPQTPX-LURJTMIESA-N    		 c1c(ncs1)C(=O)NC2CCC(=O)NC2; O=C1CC[C@@H
    ](CN1)NC(=O)c2cscn2; O=C1CC[CH](CN1)NC(=
    O)c2cscn2; O=C(NC1CCC(=O)NC1)c1cscn1; c1
    c(ncs1)C(=O)N[C@H]2CCC(=O)NC2    		 N-[(3S)-6-oxopiperidin-3-yl]-1,3-thiazole-4-carboxamide
    12838 A1AP3 2 C10 H11 N3 O2 InChI=1S/C10H11N3O2/c1-2-
    9-11-8(12-15-9)7-13-6-4-3
    -5-10(13)14/h3-6H,2,7H2,1
    H3;
    LLAHWSDSLKVDNQ-UHFFFAOYSA-N    		 CCc1onc(CN2C=CC=CC2=O)n1; CCc1nc(no1)CN2
    C=CC=CC2=O; O=C1C=CC=CN1Cc1nc(CC)on1    		 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]pyridin-2(1H)-one
    12839 A1AP4 2 C11 H20 N2 O InChI=1S/C11H20N2O/c14-11
    -10(12-6-7-13-11)8-9-4-2-
    1-3-5-9/h9-10,12H,1-8H2,(
    H,13,14)/t10-/m1/s1;
    MWAZDIXAEWBVMS-SNVBAGLBSA-N    		 C1CCC(CC1)C[C@@H]2C(=O)NCCN2; O=C1NCCN[C
    @@H]1CC2CCCCC2; O=C1NCCN[CH]1CC2CCCCC2;
    C1CCC(CC1)CC2C(=O)NCCN2; O=C1NCCNC1CC1CC
    CCC1    		 (3S)-3-(cyclohexylmethyl)piperazin-2-one
    12840 A1AP5 3 C10 H14 N2 O2 InChI=1S/C10H14N2O2/c1-4-
    14-9-8(6-5-7-11-9)10(13)1
    2(2)3/h5-7H,4H2,1-3H3;
    FXLCBVVYURBPIJ-UHFFFAOYSA-N    		 CCOc1c(cccn1)C(=O)N(C)C; CCOc1ncccc1C(=O
    )N(C)C    		 2-ethoxy-N,N-dimethylpyridine-3-carboxamide
    12841 A1AP6 1 C9 H13 N3 O2 S InChI=1S/C9H13N3O2S/c1-6-
    8(15-5-11-6)9(14)10-4-7(1
    3)12(2)3/h5H,4H2,1-3H3,(H
    ,10,14);
    VISCEWOYYMVEGD-UHFFFAOYSA-N    		 O=C(NCC(=O)N(C)C)c1scnc1C; Cc1c(scn1)C(=
    O)NCC(=O)N(C)C; CN(C)C(=O)CNC(=O)c1scnc1
    C    		 N-[2-(dimethylamino)-2-oxoethyl]-4-methyl-1,3-thiazole-5-carboxamide
    12842 A1AP7 13 C9 H9 N3 InChI=1S/C9H9N3/c1-7-6-11
    -12-9(7)8-2-4-10-5-3-8/h2
    -6H,1H3,(H,11,12);
    DIJNPLGAABOOQW-UHFFFAOYSA-N    		 Cc1cn[NH]c1c1ccncc1; Cc1cn[nH]c1c2ccncc2 4-(4-methyl-1H-pyrazol-5-yl)pyridine
    12843 A1AP8 1 C7 H12 N2 O InChI=1S/C7H12N2O/c1-6(10
    )5-9-4-3-8-7(9)2/h3-4,6,1
    0H,5H2,1-2H3/t6-/m0/s1;
    VUFBCWUJICCKDU-LURJTMIESA-N    		 Cc1nccn1CC(O)C; Cc1nccn1C[C@H](C)O; C[CH
    ](O)Cn1ccnc1C; Cc1nccn1CC(C)O; C[C@H](O)
    Cn1ccnc1C    		 (2S)-1-(2-methyl-1H-imidazol-1-yl)propan-2-ol
    12844 A1AP9 2 C7 H11 N3 O2 InChI=1S/C7H11N3O2/c11-5-
    7(10-6(12)9-5)2-1-3-8-4-7
    /h8H,1-4H2,(H2,9,10,11,12
    )/t7-/m0/s1;
    PLFDWSDBRBNQLQ-ZETCQYMHSA-N    		 O=C1NC(=O)[C]2(CCCNC2)N1; C1CC2(CNC1)C(=
    O)NC(=O)N2; O=C1NC(=O)[C@@]2(CCCNC2)N1;
    O=C1NC(=O)NC21CCCNC2; C1C[C@]2(CNC1)C(=O
    )NC(=O)N2    		 (5S)-1,3,7-triazaspiro[4.5]decane-2,4-dione
    12845 A1APA 1 C40 H53 N7 O5 S2 InChI=1S/C40H53N7O5S2/c1-
    29(2)38-43-34(27-53-38)25
    -46(3)39(49)45-36(16-17-4
    7-18-20-51-21-19-47)37(48
    )42-32(22-30-10-6-4-7-11-
    30)14-15-33(23-31-12-8-5-
    9-13-31)44-40(50)52-26-35
    -24-41-28-54-35/h4-13,24,
    27-29,32-33,36H,14-23,25-
    26H2,1-3H3,(H,42,48)(H,44
    ,50)(H,45,49)/t32-,33-,36
    +/m1/s1;
    ZCIGNRJZKPOIKD-CQXVEOKZSA-N    		 CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](CCN2CCOC
    C2)C(=O)N[C@H](CC[C@H](Cc3ccccc3)NC(=O)O
    Cc4cncs4)Cc5ccccc5; CC(C)c1nc(CN(C)C(=O)
    NC(CCN2CCOCC2)C(=O)NC(Cc2ccccc2)CCC(Cc2c
    cccc2)NC(=O)OCc2cncs2)cs1; CC(C)c1nc(cs1
    )CN(C)C(=O)NC(CCN2CCOCC2)C(=O)NC(CCC(Cc3
    ccccc3)NC(=O)OCc4cncs4)Cc5ccccc5; CC(C)c
    1scc(CN(C)C(=O)N[C@@H](CCN2CCOCC2)C(=O)N
    [C@H](CC[C@H](Cc3ccccc3)NC(=O)OCc4scnc4)
    Cc5ccccc5)n1; CC(C)c1scc(CN(C)C(=O)N[CH]
    (CCN2CCOCC2)C(=O)N[CH](CC[CH](Cc3ccccc3)
    NC(=O)OCc4scnc4)Cc5ccccc5)n1    		 cobicistat;
    (1,3-thiazol-5-yl)methyl {(2R,5R)-5-[(2S)-2-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamamido)-4-(morpholin-4-yl)butanamido]-1,6-diphenylhexan-2-yl}carbamate
    12846 A1APE 4 C26 H38 N5 O21 P3 InChI=1S/C26H38N5O21P3/c1
    -11-21(35)15(14(6-27-11)7
    -48-53(39,40)41)8-46-16-9
    -47-25(20(29-13(3)33)19(1
    6)28-12(2)32)51-55(44,45)
    52-54(42,43)49-10-17-22(3
    6)23(37)24(50-17)31-5-4-1
    8(34)30-26(31)38/h4-6,16-
    17,19-20,22-25,35-37H,7-1
    0H2,1-3H3,(H,28,32)(H,29,
    33)(H,42,43)(H,44,45)(H,3
    0,34,38)(H2,39,40,41)/t16
    -,17+,19-,20+,22+,23+,24+
    ,25+/m0/s1;
    ZBCWDGZSCCDTDU-LIKBFOATSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CO[C@H]2CO[C@@H
    ]([C@@H]([C@H]2NC(=O)C)NC(=O)C)OP(=O)(O)
    OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)
    N4C=CC(=O)NC4=O)O)O)O; CC(=O)N[CH]1[CH](
    CO[CH](O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH
    ]([CH](O)[CH]2O)N3C=CC(=O)NC3=O)[CH]1NC(
    C)=O)OCc4c(O)c(C)ncc4CO[P](O)(O)=O; O=C1
    C=CN(C(=O)N1)C1OC(COP(=O)(O)OP(=O)(O)OC2
    OCC(OCc3c(COP(=O)(O)O)cnc(C)c3O)C(NC(C)=
    O)C2NC(C)=O)C(O)C1O; Cc1c(c(c(cn1)COP(=O
    )(O)O)COC2COC(C(C2NC(=O)C)NC(=O)C)OP(=O)
    (O)OP(=O)(O)OCC3C(C(C(O3)N4C=CC(=O)NC4=O
    )O)O)O; CC(=O)N[C@H]1[C@H](CO[C@H](O[P](
    O)(=O)O[P](O)(=O)OC[C@H]2O[C@H]([C@H](O)
    [C@@H]2O)N3C=CC(=O)NC3=O)[C@@H]1NC(C)=O)
    OCc4c(O)c(C)ncc4CO[P](O)(O)=O    		 (2R,3R,4R,5R)-3,4-diacetamido-5-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methoxy)oxan-2-yl [(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
    12847 A1APF 1 C37 H45 N7 O3 InChI=1S/C37H45N7O3/c1-37
    (2,44-17-15-43(16-18-44)1
    9-20-45)31-13-11-28(12-14
    -31)27-9-7-26(8-10-27)25-
    47-34-6-4-5-33(34)41-36(4
    6)32-21-29(22-39-35(32)38
    )30-23-40-42(3)24-30/h7-1
    4,20-24,33-34H,4-6,15-19,
    25H2,1-3H3,(H2,38,39)(H,4
    1,46)/t33-,34+/m1/s1;
    YAMLXCAIPJCCJF-NOCHOARKSA-N    		 Cn1cc(cn1)c2cnc(N)c(c2)C(=O)N[C@H]3CCC[C
    @@H]3OCc4ccc(cc4)c5ccc(cc5)C(C)(C)N6CCN(
    CC6)CC=O; CC(C)(c1ccc(cc1)c2ccc(cc2)CO[C
    @H]3CCC[C@@H]3NC(=O)c4cc(cnc4N)c5cnn(c5)
    C)N6CCN(CC6)CC=O; Cn1cc(cn1)c2cnc(N)c(c2
    )C(=O)N[CH]3CCC[CH]3OCc4ccc(cc4)c5ccc(cc
    5)C(C)(C)N6CCN(CC6)CC=O; CC(C)(c1ccc(cc1
    )c2ccc(cc2)COC3CCCC3NC(=O)c4cc(cnc4N)c5c
    nn(c5)C)N6CCN(CC6)CC=O; Cn1cc(cn1)c1cnc(
    N)c(c1)C(=O)NC1CCCC1OCc1ccc(cc1)c1ccc(cc
    1)C(C)(C)N1CCN(CC=O)CC1    		 (5P)-2-amino-5-(1-methyl-1H-pyrazol-4-yl)-N-{(1R,2S)-2-[(4'-{2-[4-(2-oxoethyl)piperazin-1-yl]propan-2-yl}[1,1'-biphenyl]-4-yl)methoxy]cyclopentyl}pyridine-3-carboxamide
    12848 A1APG 1 C25 H24 N8 O2 InChI=1S/C25H24N8O2/c1-32
    -15-20(11-28-32)29-24-22(
    23(26)34)31-21(12-27-24)1
    8-13-33(14-18)25(35)30-19
    -9-7-17(8-10-19)16-5-3-2-
    4-6-16/h2-12,15,18H,13-14
    H2,1H3,(H2,26,34)(H,27,29
    )(H,30,35);
    YCWQJPOTEMLNJY-UHFFFAOYSA-N    		 Cn1cc(Nc2ncc(nc2C(N)=O)C2CN(C2)C(=O)Nc2c
    cc(cc2)c2ccccc2)cn1; Cn1cc(Nc2ncc(nc2C(N
    )=O)C3CN(C3)C(=O)Nc4ccc(cc4)c5ccccc5)cn1
    ; Cn1cc(cn1)Nc2c(nc(cn2)C3CN(C3)C(=O)Nc4
    ccc(cc4)c5ccccc5)C(=O)N    		 6-{1-[([1,1'-biphenyl]-4-yl)carbamoyl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
    12849 A1APH 1 C24 H28 N8 O4 InChI=1S/C24H28N8O4/c1-24
    (2,34)6-7-35-16-4-5-17-19
    (8-16)36-23(30-17)32-11-1
    4(12-32)18-10-26-22(20(29
    -18)21(25)33)28-15-9-27-3
    1(3)13-15/h4-5,8-10,13-14
    ,34H,6-7,11-12H2,1-3H3,(H
    2,25,33)(H,26,28);
    MALAUNPIQXEERD-UHFFFAOYSA-N    		 Cn1cc(Nc2ncc(nc2C(N)=O)C3CN(C3)c4oc5cc(O
    CCC(C)(C)O)ccc5n4)cn1; CC(C)(CCOc1ccc2c(
    c1)oc(n2)N3CC(C3)c4cnc(c(n4)C(=O)N)Nc5cn
    n(c5)C)O; Cn1cc(cn1)Nc1ncc(nc1C(N)=O)C1C
    N(C1)c1nc2ccc(cc2o1)OCCC(C)(C)O    		 6-{1-[6-(3-hydroxy-3-methylbutoxy)-1,3-benzoxazol-2-yl]azetidin-3-yl}-3-[(1-methyl-1H-pyrazol-4-yl)amino]pyrazine-2-carboxamide
    12850 A1API 2 C26 H24 Cl2 F2 N4 O4 InChI=1S/C26H24Cl2F2N4O4/
    c1-38-9-8-32-24(36)7-6-21
    -25(16-4-3-15(27)11-20(16
    )30)17(13-33-21)26(37)34-
    22(12-23(31)35)14-2-5-19(
    29)18(28)10-14/h2-7,10-11
    ,13,22,33H,8-9,12H2,1H3,(
    H2,31,35)(H,32,36)(H,34,3
    7)/b7-6+/t22-/m0/s1;
    GUWRELPYWXMMMM-WMWRJIBUSA-N    		 COCCNC(=O)C=Cc1[nH]cc(C(=O)N[CH](CC(N)=O
    )c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F; COCCNC
    (=O)/C=C/c1[nH]cc(C(=O)N[C@@H](CC(N)=O)c
    2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc3F; COCCNC(=
    O)C=Cc1c(c(c[nH]1)C(=O)NC(CC(=O)N)c2ccc(
    c(c2)Cl)F)c3ccc(cc3F)Cl; COCCNC(=O)/C=C/
    c1c(c(c[nH]1)C(=O)N[C@@H](CC(=O)N)c2ccc(
    c(c2)Cl)F)c3ccc(cc3F)Cl; O=C(NC(CC(N)=O)
    c1ccc(F)c(Cl)c1)c1c[NH]c(/C=C/C(=O)NCCOC
    )c1c1ccc(Cl)cc1F    		 (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-{(1E)-3-[(2-methoxyethyl)amino]-3-oxoprop-1-en-1-yl}-1H-pyrrole-3-carboxamide
    12851 A1APJ 2 C24 H19 Cl2 F2 N5 O2 InChI=1S/C24H19Cl2F2N5O2/
    c1-33-11-13(9-31-33)23-22
    (15-4-3-14(25)7-19(15)28)
    16(10-30-23)24(35)32-20(8
    -21(29)34)12-2-5-18(27)17
    (26)6-12/h2-7,9-11,20,30H
    ,8H2,1H3,(H2,29,34)(H,32,
    35)/t20-/m0/s1;
    SESGVGCDODCKGG-FQEVSTJZSA-N    		 Cn1cc(cn1)c2c(c(c[nH]2)C(=O)N[C@@H](CC(=
    O)N)c3ccc(c(c3)Cl)F)c4ccc(cc4F)Cl; Cn1cc
    (cn1)c2[nH]cc(C(=O)N[CH](CC(N)=O)c3ccc(F
    )c(Cl)c3)c2c4ccc(Cl)cc4F; Cn1cc(cn1)c1[N
    H]cc(C(=O)NC(CC(N)=O)c2ccc(F)c(Cl)c2)c1c
    1ccc(Cl)cc1F; Cn1cc(cn1)c2c(c(c[nH]2)C(=
    O)NC(CC(=O)N)c3ccc(c(c3)Cl)F)c4ccc(cc4F)
    Cl; Cn1cc(cn1)c2[nH]cc(C(=O)N[C@@H](CC(N
    )=O)c3ccc(F)c(Cl)c3)c2c4ccc(Cl)cc4F    		 (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-pyrrole-3-carboxamide
    12852 A1APK 2 C15 H15 Cl N2 O5 S InChI=1S/C15H15ClN2O5S/c1
    -22-8-23-10-2-3-11(12(16)
    5-10)15-18-9(7-24-15)4-13
    (19)17-6-14(20)21/h2-3,5,
    7H,4,6,8H2,1H3,(H,17,19)(
    H,20,21);
    MOVMDJVZNRFJJJ-UHFFFAOYSA-N    		 COCOc1ccc(c(c1)Cl)c2nc(cs2)CC(=O)NCC(=O)
    O; O=C(O)CNC(=O)Cc1csc(n1)c1ccc(cc1Cl)OC
    OC; COCOc1ccc(c(Cl)c1)c2scc(CC(=O)NCC(O)
    =O)n2    		 N-({2-[2-chloro-4-(methoxymethoxy)phenyl]-1,3-thiazol-4-yl}acetyl)glycine;
    SJ10278
    12853 A1APL 2 C23 H24 F N5 O4 InChI=1S/C23H24FN5O4/c1-1
    1-9-31-10-17(11)33-23(30)
    29-18-6-13-5-14(19(24)20(
    25)16(13)8-27-18)15-7-28-
    22-21(12(15)2)26-3-4-32-2
    2/h5-8,11,17,26H,3-4,9-10
    ,25H2,1-2H3,(H,27,29,30)/
    t11-,17-/m0/s1;
    ABFKLHVMHUGOBS-GTNSWQLSSA-N    		 Cc1c(cnc2c1NCCO2)c3cc4cc(ncc4c(c3F)N)NC(
    =O)O[C@H]5COC[C@@H]5C; C[CH]1COC[CH]1OC(
    =O)Nc2cc3cc(c(F)c(N)c3cn2)c4cnc5OCCNc5c4
    C; C[C@H]1COC[C@@H]1OC(=O)Nc2cc3cc(c(F)c
    (N)c3cn2)c4cnc5OCCNc5c4C; Cc1c(cnc2c1NCC
    O2)c3cc4cc(ncc4c(c3F)N)NC(=O)OC5COCC5C;
    CC1COCC1OC(=O)Nc1cc2cc(c3cnc4OCCNc4c3C)c
    (F)c(N)c2cn1    		 (3R,4S)-4-methyloxolan-3-yl [(6P)-8-amino-7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]carbamate
    12854 A1APN 2 C22 H16 Br N O4 InChI=1S/C22H16BrNO4/c23-
    17-9-5-4-8-15(17)22(26)24
    -18-13-20-19(27-10-11-28-
    20)12-16(18)21(25)14-6-2-
    1-3-7-14/h1-9,12-13H,10-1
    1H2,(H,24,26);
    CDFCUHNJNPTGMX-UHFFFAOYSA-N    		 Brc1ccccc1C(=O)Nc2cc3OCCOc3cc2C(=O)c4ccc
    cc4; c1ccc(cc1)C(=O)c2cc3c(cc2NC(=O)c4cc
    ccc4Br)OCCO3; Brc1ccccc1C(=O)Nc1cc2OCCOc
    2cc1C(=O)c1ccccc1    		 N-(7-benzoyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-bromobenzamide
    12855 A1APO 2 C20 H17 N5 O InChI=1S/C20H17N5O/c1-11-
    2-3-23-9-16(11)12-4-13-7-
    19(24-10-17(13)18(22)6-12
    )25-20(26)15-5-14(15)8-21
    /h2-4,6-7,9-10,14-15H,5,2
    2H2,1H3,(H,24,25,26)/t14-
    ,15+/m1/s1;
    DKSAUTCUJKILFS-CABCVRRESA-N    		 Cc1ccncc1c2cc(N)c3cnc(NC(=O)[CH]4C[CH]4C
    #N)cc3c2; Cc1ccncc1c2cc(N)c3cnc(NC(=O)[C
    @H]4C[C@@H]4C#N)cc3c2; Cc1ccncc1c2cc3cc(
    ncc3c(c2)N)NC(=O)C4CC4C#N; N#CC1CC1C(=O)
    Nc1cc2cc(cc(N)c2cn1)c1cnccc1C; Cc1ccncc1
    c2cc3cc(ncc3c(c2)N)NC(=O)[C@H]4C[C@@H]4C
    #N    		 (1S,2S)-N-[(6P)-8-amino-6-(4-methylpyridin-3-yl)isoquinolin-3-yl]-2-cyanocyclopropane-1-carboxamide
    12856 A1APP 1 C16 H17 N3 O5 S InChI=1S/C16H17N3O5S/c1-7
    -6-25-15-11(14(22)19(15)1
    2(7)16(23)24)18-13(21)10(
    17)8-2-4-9(20)5-3-8/h2-5,
    10-11,15,20H,6,17H2,1H3,(
    H,18,21)(H,23,24)/t10-,11
    -,15-/m1/s1;
    BOEGTKLJZSQCCD-UEKVPHQBSA-N    		 CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](
    c3ccc(cc3)O)N)SC1)C(=O)O; CC=1CSC2C(NC(=
    O)C(N)c3ccc(O)cc3)C(=O)N2C=1C(=O)O; CC1=
    C(N2C(C(C2=O)NC(=O)C(c3ccc(cc3)O)N)SC1)C
    (=O)O; CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@
    H](N)c3ccc(O)cc3)C2=O)C(O)=O; CC1=C(N2[C
    H](SC1)[CH](NC(=O)[CH](N)c3ccc(O)cc3)C2=
    O)C(O)=O    		 Cefadroxil;
    (1S,2R,3R,6R,7R)-7-{[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
    12857 A1APQ 1 C23 H23 N5 O4 InChI=1S/C23H23N5O4/c1-25
    -21(30)18-17(19(24)29)26-
    20-16-9-12(5-6-23(32)7-8-
    27(2)22(23)31)3-4-15(16)1
    3-10-14(11-13)28(18)20/h3
    -4,9,13-14,32H,7-8,10-11H
    2,1-2H3,(H2,24,29)(H,25,3
    0)/t13-,14+,23-/m0/s1;
    CAWYRWKRCFJCIM-UDFDBXRZSA-N    		 CNC(=O)c1c(nc-2n1C3CC(C3)c4c2cc(cc4)C#C[
    C@@]5(CCN(C5=O)C)O)C(=O)N; CNC(=O)c1c(nc
    -2n1C3CC(C3)c4c2cc(cc4)C#CC5(CCN(C5=O)C)
    O)C(=O)N; CNC(=O)c1n2C3CC(C3)c4ccc(cc4c2
    nc1C(N)=O)C#C[C]5(O)CCN(C)C5=O; OC1(C#Cc
    2ccc3C4CC(C4)n4c(C(=O)NC)c(nc4c3c2)C(N)=
    O)CCN(C)C1=O; CNC(=O)c1n2C3CC(C3)c4ccc(c
    c4c2nc1C(N)=O)C#C[C@]5(O)CCN(C)C5=O    		 (4S,5R,7R,11aP)-10-{[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl}-N~3~-methyl-6,7-dihydro-5H-5,7-methanoimidazo[2,1-a][2]benzazepine-2,3-dicarboxamide
    12858 A1APR 1 C23 H23 F N8 O InChI=1S/C23H23FN8O/c1-12
    -16(8-27-10-18(12)25)15-5
    -13-6-19(28-9-17(13)23(26
    )22(15)24)29-20-7-14-3-4-
    31(2)21(33)11-32(14)30-20
    /h5-10H,3-4,11,25-26H2,1-
    2H3,(H,28,29,30);
    HNDWYDROIWJNET-UHFFFAOYSA-N    		 Cc1c(cncc1N)c2cc3cc(ncc3c(c2F)N)Nc4cc5n(
    n4)CC(=O)N(CC5)C; CN1CCc2cc(Nc3cc4cc(c(F
    )c(N)c4cn3)c5cncc(N)c5C)nn2CC1=O; Cc1c(N
    )cncc1c1cc2cc(ncc2c(N)c1F)Nc1cc2CCN(C)C(
    =O)Cn2n1    		 (9S)-2-{[(6P)-8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl]amino}-6-methyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)-one
    12859 A1APS 2 C17 H14 N2 O3 S InChI=1S/C17H14N2O3S/c20-
    15(18-9-16(21)22)8-14-10-
    23-17(19-14)13-6-5-11-3-1
    -2-4-12(11)7-13/h1-7,10H,
    8-9H2,(H,18,20)(H,21,22);
    VQPWBMLXWGTCAU-UHFFFAOYSA-N    		 O=C(O)CNC(=O)Cc1csc(n1)c1ccc2ccccc2c1; O
    C(=O)CNC(=O)Cc1csc(n1)c2ccc3ccccc3c2; c1
    ccc2cc(ccc2c1)c3nc(cs3)CC(=O)NCC(=O)O    		 N-{[2-(naphthalen-2-yl)-1,3-thiazol-4-yl]acetyl}glycine;
    SJ46411
    12860 A1APT 2 C20 H20 N2 O5 S InChI=1S/C20H20N2O5S/c1-2
    6-7-8-27-17-4-2-3-13-5-6-
    14(9-16(13)17)20-22-15(12
    -28-20)10-18(23)21-11-19(
    24)25/h2-6,9,12H,7-8,10-1
    1H2,1H3,(H,21,23)(H,24,25
    );
    XOTNABKQGYEPBQ-UHFFFAOYSA-N    		 COCCOc1cccc2c1cc(cc2)c3nc(cs3)CC(=O)NCC(
    =O)O; COCCOc1cccc2ccc(cc12)c3scc(CC(=O)N
    CC(O)=O)n3; O=C(O)CNC(=O)Cc1csc(n1)c1ccc
    2cccc(OCCOC)c2c1    		 N-({2-[8-(2-methoxyethoxy)naphthalen-2-yl]-1,3-thiazol-4-yl}acetyl)glycine;
    SJ46418
    12861 A1APU 1 C36 H35 N3 O4 S InChI=1S/C36H35N3O4S/c1-2
    4-13-14-26(18-32(24)42-3)
    17-31(36(41)37-2)39-34(40
    )23-44-33-16-15-27-11-7-8
    -12-30(27)35(33)28-19-29(
    21-38-20-28)43-22-25-9-5-
    4-6-10-25/h4-16,18-21,31H
    ,17,22-23H2,1-3H3,(H,37,4
    1)(H,39,40)/t31-/m0/s1;
    IBQRWMDLUKSOJL-HKBQPEDESA-N    		 Cc1ccc(cc1OC)C[C@@H](C(=O)NC)NC(=O)CSc2c
    cc3ccccc3c2c4cc(cnc4)OCc5ccccc5; Cc1ccc(
    cc1OC)CC(C(=O)NC)NC(=O)CSc2ccc3ccccc3c2c
    4cc(cnc4)OCc5ccccc5; CNC(=O)[C@H](Cc1ccc
    (C)c(OC)c1)NC(=O)CSc2ccc3ccccc3c2c4cncc(
    OCc5ccccc5)c4; CNC(=O)[CH](Cc1ccc(C)c(OC
    )c1)NC(=O)CSc2ccc3ccccc3c2c4cncc(OCc5ccc
    cc5)c4; CNC(=O)C(Cc1ccc(C)c(OC)c1)NC(=O)
    CSc1ccc2ccccc2c1c1cncc(OCc2ccccc2)c1    		 Nalpha-[({(1M)-1-[5-(benzyloxy)pyridin-3-yl]naphthalen-2-yl}sulfanyl)acetyl]-3-methoxy-N,4-dimethyl-L-phenylalaninamide
    12862 A1APV 1 C19 H21 N O4 InChI=1S/C19H21NO4/c1-2-8
    -20-9-7-18-15-11-3-4-12(2
    1)16(15)24-17(18)13(22)5-
    6-19(18,23)14(20)10-11/h2
    -4,14,17,21,23H,1,5-10H2/
    t14-,17+,18+,19-/m1/s1;
    UZHSEJADLWPNLE-GRGSLBFTSA-N    		 O=C1CCC2(O)C3Cc4ccc(O)c5OC1C2(CCN3CC=C)c
    54; C=CCN1CCC23c4c5ccc(c4OC2C(=O)CCC3(C1
    C5)O)O; Oc1ccc2C[CH]3N(CC[C]45[CH](Oc1c2
    4)C(=O)CC[C]35O)CC=C; Oc1ccc2C[C@H]3N(CC
    [C@@]45[C@@H](Oc1c24)C(=O)CC[C@@]35O)CC=
    C; C=CCN1CC[C@]23c4c5ccc(c4O[C@H]2C(=O)C
    C[C@]3([C@H]1C5)O)O    		 Naloxone;
    3,14-dihydroxy-17-(prop-2-en-1-yl)-5alpha-4,5-epoxymorphinan-6-one
    12863 A1APX 0 C13 H10 N2 O2 InChI=1S/C13H10N2O2/c16-1
    3(17)10-6-8-12(9-7-10)15-
    14-11-4-2-1-3-5-11/h1-9H,
    (H,16,17)/b15-14+;
    CSPTZWQFHBVOLO-CCEZHUSRSA-N    		 O=C(O)c1ccc(/N=N/c2ccccc2)cc1; c1ccc(cc1
    )N=Nc2ccc(cc2)C(=O)O; OC(=O)c1ccc(cc1)N=
    Nc2ccccc2; c1ccc(cc1)/N=N/c2ccc(cc2)C(=O
    )O    		 4-[(E)-phenyldiazenyl]benzoic acid
    12864 A1APZ 1 C23 H22 Cl F3 N4 O3 S InChI=1S/C23H22ClF3N4O3S/
    c1-35(33,34)29-13-22(14-2
    9)16-5-2-3-6-18(16)31(21(
    22)32)12-20-28-17-11-15(2
    4)7-8-19(17)30(20)10-4-9-
    23(25,26)27/h2-3,5-8,11H,
    4,9-10,12-14H2,1H3;
    FGAFKLPJKPDQGL-UHFFFAOYSA-N    		 C[S](=O)(=O)N1CC2(C1)C(=O)N(Cc3nc4cc(Cl)
    ccc4n3CCCC(F)(F)F)c5ccccc25; CS(=O)(=O)N
    1CC2(C1)c3ccccc3N(C2=O)Cc4nc5cc(ccc5n4CC
    CC(F)(F)F)Cl; FC(F)(F)CCCn1c2ccc(Cl)cc2n
    c1CN1c2ccccc2C2(CN(C2)S(C)(=O)=O)C1=O    		 1'-{[5-chloro-1-(4,4,4-trifluorobutyl)-1H-1,3-benzimidazol-2-yl]methyl}-1-(methanesulfonyl)spiro[azetidine-3,3'-indol]-2'(1'H)-one
    12865 A1AQ0 2 C22 H18 F3 N3 O4 InChI=1S/C22H18F3N3O4/c1-
    28-11-10-26-20(28)19(30)1
    4-4-8-16(9-5-14)27-18(29)
    12-17(21(31)32)13-2-6-15(
    7-3-13)22(23,24)25/h2-11,
    17H,12H2,1H3,(H,27,29)(H,
    31,32)/t17-/m0/s1;
    CKZMQSBTVXPZGS-KRWDZBQOSA-N    		 Cn1ccnc1C(=O)c2ccc(NC(=O)C[C@H](C(O)=O)c
    3ccc(cc3)C(F)(F)F)cc2; Cn1ccnc1C(=O)c2cc
    c(cc2)NC(=O)CC(c3ccc(cc3)C(F)(F)F)C(=O)O
    ; O=C(c1ccc(NC(=O)CC(c2ccc(cc2)C(F)(F)F)
    C(=O)O)cc1)c1nccn1C; Cn1ccnc1C(=O)c2ccc(
    cc2)NC(=O)C[C@@H](c3ccc(cc3)C(F)(F)F)C(=
    O)O; Cn1ccnc1C(=O)c2ccc(NC(=O)C[CH](C(O)
    =O)c3ccc(cc3)C(F)(F)F)cc2    		 (2S)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid
    12866 A1AQ1 2 C21 H22 Cl N7 S InChI=1S/C21H22ClN7S/c22-
    17-15(5-8-25-19(17)24)30-
    16-12-26-20(28-27-16)29-9
    -6-21(7-10-29)11-13-3-1-2
    -4-14(13)18(21)23/h1-5,8,
    12,18H,6-7,9-11,23H2,(H2,
    24,25)/t18-/m1/s1;
    HZCJDRDHKWNUGN-GOSISDBHSA-N    		 c1ccc2c(c1)CC3(C2N)CCN(CC3)c4ncc(nn4)Sc5
    ccnc(c5Cl)N; N[CH]1c2ccccc2CC13CCN(CC3)c
    4ncc(Sc5ccnc(N)c5Cl)nn4; c1ccc2c(c1)CC3(
    [C@@H]2N)CCN(CC3)c4ncc(nn4)Sc5ccnc(c5Cl)
    N; N[C@@H]1c2ccccc2CC13CCN(CC3)c4ncc(Sc5
    ccnc(N)c5Cl)nn4; Nc1nccc(Sc2cnc(nn2)N2CC
    C3(Cc4ccccc4C3N)CC2)c1Cl    		 (1S)-1'-{6-[(2-amino-3-chloropyridin-4-yl)sulfanyl]-1,2,4-triazin-3-yl}-1,3-dihydrospiro[indene-2,4'-piperidin]-1-amine;
    PF-07284892
    12867 A1AQ2 1 C24 H32 N2 O2 InChI=1S/C24H32N2O2/c1-2-
    24(28)26(18-21-9-6-10-22(
    17-21)19-27)23-12-15-25(1
    6-13-23)14-11-20-7-4-3-5-
    8-20/h3-10,17,23,27H,2,11
    -16,18-19H2,1H3;
    BOKVRDQXYXXJGL-UHFFFAOYSA-N    		 CCC(=O)N(Cc1cccc(c1)CO)C2CCN(CC2)CCc3ccc
    cc3; CCC(=O)N(Cc1cccc(CO)c1)C2CCN(CC2)CC
    c3ccccc3; CCC(=O)N(Cc1cccc(CO)c1)C1CCN(C
    Cc2ccccc2)CC1    		 N-{[3-(hydroxymethyl)phenyl]methyl}-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide
    12868 A1AQ4 0 C15 H15 N O2 InChI=1S/C15H15NO2/c16-14
    (15(17)18)10-11-6-8-13(9-
    7-11)12-4-2-1-3-5-12/h1-9
    ,14H,10,16H2,(H,17,18)/t1
    4-/m1/s1;
    JCZLABDVDPYLRZ-CQSZACIVSA-N    		 N[C@H](Cc1ccc(cc1)c2ccccc2)C(O)=O; c1ccc
    (cc1)c2ccc(cc2)CC(C(=O)O)N; N[CH](Cc1ccc
    (cc1)c2ccccc2)C(O)=O; NC(Cc1ccc(cc1)c1cc
    ccc1)C(=O)O; c1ccc(cc1)c2ccc(cc2)C[C@H](
    C(=O)O)N    		 4-phenyl-D-phenylalanine
    12869 A1AQ6 1 C29 H25 F N4 O4 InChI=1S/C29H25FN4O4/c1-1
    5-24(31-17(3)26(15)34-29(
    37)25-5-4-12-38-25)14-22-
    21-13-19(8-11-23(21)33-28
    (22)36)27(35)32-16(2)18-6
    -9-20(30)10-7-18/h4-10,12
    -14,16,31H,11H2,1-3H3,(H,
    32,35)(H,34,37)/b22-14-/t
    16-/m1/s1;
    FLFIAOYKBCRNIL-LRSOKBAUSA-N    		 Cc1c([nH]c(c1NC(=O)c2ccco2)C)C=C3C4=CC(=
    CCC4=NC3=O)C(=O)NC(C)c5ccc(cc5)F; C[C@@H
    ](NC(=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(N
    C(=O)c4occc4)c3C)/C2=C1)c5ccc(F)cc5; Cc1
    c([nH]c(c1NC(=O)c2ccco2)C)/C=C\3/C4=CC(=
    CCC4=NC3=O)C(=O)N[C@H](C)c5ccc(cc5)F; O=
    C(Nc1c(C)c(/C=C2/C3=CC(=CCC3=NC2=O)C(=O)
    NC(C)c2ccc(F)cc2)[NH]c1C)c1ccco1; C[CH](
    NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)c(NC(=
    O)c4occc4)c3C)C2=C1)c5ccc(F)cc5    		 (3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-({4-[(furan-2-carbonyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl}methylidene)-2-oxo-3,7-dihydro-2H-indole-5-carboxamide
    12870 A1AQ7 1 C29 H25 F N4 O4 InChI=1S/C29H25FN4O4/c1-1
    5-25(31-17(3)26(15)34-28(
    36)20-10-11-38-14-20)13-2
    3-22-12-19(6-9-24(22)33-2
    9(23)37)27(35)32-16(2)18-
    4-7-21(30)8-5-18/h4-8,10-
    14,16,31H,9H2,1-3H3,(H,32
    ,35)(H,34,36)/b23-13-/t16
    -/m1/s1;
    DTUOQJZFJLHXLS-GEWRUKCFSA-N    		 Cc1c([nH]c(c1NC(=O)c2ccoc2)C)/C=C\3/C4=C
    C(=CCC4=NC3=O)C(=O)N[C@H](C)c5ccc(cc5)F;
    C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C
    )c(NC(=O)c4cocc4)c3C)C2=C1)c5ccc(F)cc5;
    O=C(Nc1c(C)c(/C=C2/C3=CC(=CCC3=NC2=O)C(=
    O)NC(C)c2ccc(F)cc2)[NH]c1C)c1ccoc1; Cc1c
    ([nH]c(c1NC(=O)c2ccoc2)C)C=C3C4=CC(=CCC4
    =NC3=O)C(=O)NC(C)c5ccc(cc5)F; C[C@@H](NC
    (=O)C1=CCC2=NC(=O)C(=C\c3[nH]c(C)c(NC(=O
    )c4cocc4)c3C)/C2=C1)c5ccc(F)cc5    		 (3Z)-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-({4-[(furan-3-carbonyl)amino]-3,5-dimethyl-1H-pyrrol-2-yl}methylidene)-2-oxo-3,7-dihydro-2H-indole-5-carboxamide
    12871 A1AQ8 1 C29 H27 F N4 O5 InChI=1S/C29H27FN4O5/c1-1
    4-23(31-16(3)26(14)34-29(
    38)24-10-11-25(35)39-24)1
    3-21-20-12-18(6-9-22(20)3
    3-28(21)37)27(36)32-15(2)
    17-4-7-19(30)8-5-17/h4-9,
    12-13,15,24,31H,10-11H2,1
    -3H3,(H,32,36)(H,33,37)(H
    ,34,38)/b21-13-/t15-,24+/
    m1/s1;
    AWKFMJSRWRFQIH-RUGWSOBISA-N    		 Cc1c([nH]c(c1NC(=O)[C@@H]2CCC(=O)O2)C)/C
    =C\3/c4cc(ccc4NC3=O)C(=O)N[C@H](C)c5ccc(
    cc5)F; C[CH](NC(=O)c1ccc2NC(=O)C(=Cc3[nH
    ]c(C)c(NC(=O)[CH]4CCC(=O)O4)c3C)c2c1)c5c
    cc(F)cc5; Cc1c([nH]c(c1NC(=O)C2CCC(=O)O2
    )C)C=C3c4cc(ccc4NC3=O)C(=O)NC(C)c5ccc(cc
    5)F; O=C1CCC(O1)C(=O)Nc1c(C)c(/C=C2/c3cc
    (ccc3NC2=O)C(=O)NC(C)c2ccc(F)cc2)[NH]c1C
    ; C[C@@H](NC(=O)c1ccc2NC(=O)C(=C/c3[nH]c
    (C)c(NC(=O)[C@@H]4CCC(=O)O4)c3C)\c2c1)c5
    ccc(F)cc5    		 (3Z)-3-[(3,5-dimethyl-4-{[(2S)-5-oxooxolane-2-carbonyl]amino}-1H-pyrrol-2-yl)methylidene]-N-[(1R)-1-(4-fluorophenyl)ethyl]-2-oxo-2,3-dihydro-1H-indole-5-carboxamide
    12872 A1AQ9 1 C33 H29 F N6 O3 InChI=1S/C33H29FN6O3/c1-1
    7-27(35-19(3)29(17)39-33(
    43)30-20(4)36-28-7-5-6-14
    -40(28)30)16-25-24-15-22(
    10-13-26(24)38-32(25)42)3
    1(41)37-18(2)21-8-11-23(3
    4)12-9-21/h5-12,14-16,18,
    35H,13H2,1-4H3,(H,37,41)(
    H,39,43)/b25-16-/t18-/m1/
    s1;
    WTFJOTYVTOMVRC-NAHYFOQLSA-N    		 C[CH](NC(=O)C1=CCC2=NC(=O)C(=Cc3[nH]c(C)
    c(NC(=O)c4n5ccccc5nc4C)c3C)C2=C1)c6ccc(F
    )cc6; Fc1ccc(cc1)C(C)NC(=O)C=1C=C\2C(CC=
    1)=NC(=O)C/2=C/c1[NH]c(C)c(NC(=O)c2c(C)n
    c3ccccn23)c1C; C[C@@H](NC(=O)C1=CCC2=NC(
    =O)C(=C\c3[nH]c(C)c(NC(=O)c4n5ccccc5nc4C
    )c3C)/C2=C1)c6ccc(F)cc6; Cc1c([nH]c(c1NC
    (=O)c2c(nc3n2cccc3)C)C)C=C4C5=CC(=CCC5=N
    C4=O)C(=O)NC(C)c6ccc(cc6)F; Cc1c([nH]c(c
    1NC(=O)c2c(nc3n2cccc3)C)C)/C=C\4/C5=CC(=
    CCC5=NC4=O)C(=O)N[C@H](C)c6ccc(cc6)F    		 (4S)-N-{5-[(Z)-(5-{[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl}-2-oxo-2,7-dihydro-3H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrol-3-yl}-2-methylimidazo[1,2-a]pyridine-3-carboxamide
    12873 A1AQA 3 C11 H15 N3 O InChI=1S/C11H15N3O/c1-9-4
    -2-3-7-14(9)11(15)10-8-12
    -5-6-13-10/h5-6,8-9H,2-4,
    7H2,1H3/t9-/m0/s1;
    MICBEIYHPVLFTJ-VIFPVBQESA-N    		 CC1CCCCN1C(=O)c2cnccn2; C[CH]1CCCCN1C(=O
    )c2cnccn2; CC1CCCCN1C(=O)c1cnccn1; C[C@H
    ]1CCCCN1C(=O)c2cnccn2    		 [(2S)-2-methylpiperidin-1-yl](pyrazin-2-yl)methanone
    12874 A1AQB 4 C10 H11 N3 O InChI=1S/C10H11N3O/c1-7-5
    -10(14)13(12-7)9-4-2-3-8(
    11)6-9/h2-4,6H,5,11H2,1H3;
    LCYJOUXSUHOSCW-UHFFFAOYSA-N    		 Nc1cccc(c1)N1N=C(C)CC1=O; CC1=NN(C(=O)C1
    )c2cccc(c2)N; CC1=NN(C(=O)C1)c2cccc(N)c2    		 (2M)-2-(3-aminophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
    12875 A1AQC 8 C9 H10 O2 InChI=1S/C9H10O2/c10-6-7-
    1-2-9-8(5-7)3-4-11-9/h1-2
    ,5,10H,3-4,6H2;
    XQDNBMXUZGAWSZ-UHFFFAOYSA-N    		 OCc1ccc2OCCc2c1; c1cc2c(cc1CO)CCO2; OCc1
    cc2CCOc2cc1    		 (2,3-dihydro-1-benzofuran-5-yl)methanol
    12876 A1AQD 1 C13 H16 F N O2 InChI=1S/C13H16FNO2/c1-17
    -12(16)13(6-7-15-9-13)8-1
    0-2-4-11(14)5-3-10/h2-5,1
    5H,6-9H2,1H3/t13-/m1/s1;
    WYCCPDWBKLUXRN-CYBMUJFWSA-N    		 COC(=O)C1(CCNC1)Cc2ccc(cc2)F; COC(=O)[C]
    1(CCNC1)Cc2ccc(F)cc2; COC(=O)[C@]1(CCNC1
    )Cc2ccc(cc2)F; O=C(OC)C1(Cc2ccc(F)cc2)CC
    NC1; COC(=O)[C@]1(CCNC1)Cc2ccc(F)cc2    		 methyl (3S)-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate
    12877 A1AQE 1 C13 H16 F N O2 InChI=1S/C13H16FNO2/c1-17
    -12(16)13(6-7-15-9-13)8-1
    0-2-4-11(14)5-3-10/h2-5,1
    5H,6-9H2,1H3/t13-/m0/s1;
    WYCCPDWBKLUXRN-ZDUSSCGKSA-N    		 COC(=O)C1(CCNC1)Cc2ccc(cc2)F; COC(=O)[C]
    1(CCNC1)Cc2ccc(F)cc2; O=C(OC)C1(Cc2ccc(F
    )cc2)CCNC1; COC(=O)[C@@]1(CCNC1)Cc2ccc(F
    )cc2; COC(=O)[C@@]1(CCNC1)Cc2ccc(cc2)F    		 methyl (3R)-3-[(4-fluorophenyl)methyl]pyrrolidine-3-carboxylate
    12878 A1AQF 4 C5 H7 N O2 S InChI=1S/C5H7NO2S/c6-3-5-
    1-2-9(7,8)4-5/h5H,1-2,4H2
    /t5-/m0/s1;
    CHNZCZASRHSRAC-YFKPBYRVSA-N    		 C1CS(=O)(=O)CC1C#N; O=[S]1(=O)CC[C@H](C1
    )C#N; N#CC1CCS(=O)(=O)C1; O=[S]1(=O)CC[C
    H](C1)C#N; C1CS(=O)(=O)C[C@@H]1C#N    		 (3S)-1,1-dioxo-1lambda~6~-thiolane-3-carbonitrile
    12879 A1AQG 4 C11 H13 F N2 O InChI=1S/C11H13FN2O/c12-1
    0-4-2-1-3-9(10)11(15)14-7
    -5-13-6-8-14/h1-4,13H,5-8
    H2;
    YUOYYPWFXYRVHK-UHFFFAOYSA-N    		 O=C(c1ccccc1F)N1CCNCC1; Fc1ccccc1C(=O)N2
    CCNCC2; c1ccc(c(c1)C(=O)N2CCNCC2)F    		 (2-fluorophenyl)(piperazin-1-yl)methanone
    12880 A1AQH 3 C9 H11 N3 O InChI=1S/C9H11N3O/c1-5-4-
    6(2)10-8-7(5)9(13)11-12(8
    )3/h4H,1-3H3,(H,11,13);
    XQCLUVVQJMLNAW-UHFFFAOYSA-N    		 Cc1cc(nc2c1C(=O)NN2C)C; CN1NC(=O)c2c(C)c
    c(C)nc12; O=C1NN(C)c2nc(C)cc(C)c12    		 1,4,6-trimethyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one
    12881 A1AQI 3 C10 H13 N3 InChI=1S/C10H13N3/c1-7(2)
    13-9-6-4-3-5-8(9)12-10(13
    )11/h3-7H,1-2H3,(H2,11,12
    );
    UDJSHISPNDRJNE-UHFFFAOYSA-N    		 CC(C)n1c2ccccc2nc1N; CC(C)n1c(N)nc2ccccc
    12    		 1-(propan-2-yl)-1H-1,3-benzimidazol-2-amine
    12882 A1AQJ 2 C11 H13 N O3 InChI=1S/C11H13NO3/c13-10
    -3-1-2-9(8-10)11(14)12-4-
    6-15-7-5-12/h1-3,8,13H,4-
    7H2;
    PELYAGCBLDBUTI-UHFFFAOYSA-N    		 Oc1cccc(c1)C(=O)N2CCOCC2; c1cc(cc(c1)O)C
    (=O)N2CCOCC2; O=C(c1cccc(O)c1)N1CCOCC1    		 (3-hydroxyphenyl)(morpholin-4-yl)methanone
    12883 A1AQK 1 C24 H25 F N4 O3 InChI=1S/C24H25FN4O3/c1-5
    -27-22(13-30)26-29(24(27)
    32)21-11-16-17(10-19(21)2
    5)23(31)28(12-18(16)14(2)
    3)20-9-7-6-8-15(20)4/h6-1
    2,14,30H,5,13H2,1-4H3;
    BZKHQYHQHLKJNX-UHFFFAOYSA-N    		 CC(C)C1=CN(c2ccccc2C)C(=O)c2cc(F)c(cc21)
    N1N=C(CO)N(CC)C1=O; CCN1C(=O)N(N=C1CO)c2
    cc3C(=CN(C(=O)c3cc2F)c4ccccc4C)C(C)C; CC
    N1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3C(C)
    C)c4ccccc4C)CO    		 (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-(propan-2-yl)isoquinolin-1(2H)-one
    12884 A1AQL 1 C24 H22 F4 N4 O3 InChI=1S/C24H22F4N4O3/c1-
    4-30-21(12-33)29-32(23(30
    )35)20-10-15-16(9-18(20)2
    5)22(34)31(19-8-6-5-7-13(
    19)2)11-17(15)14(3)24(26,
    27)28/h5-11,14,33H,4,12H2
    ,1-3H3/t14-/m1/s1;
    FWMYUWRDJQZRCZ-CQSZACIVSA-N    		 CCN1C(=O)N(N=C1CO)c2cc3C(=CN(C(=O)c3cc2F
    )c4ccccc4C)[CH](C)C(F)(F)F; CCN1C(=NN(C1
    =O)c2cc3c(cc2F)C(=O)N(C=C3C(C)C(F)(F)F)c
    4ccccc4C)CO; FC(F)(F)C(C)C1=CN(c2ccccc2C
    )C(=O)c2cc(F)c(cc21)N1N=C(CO)N(CC)C1=O;
    CCN1C(=NN(C1=O)c2cc3c(cc2F)C(=O)N(C=C3[C
    @@H](C)C(F)(F)F)c4ccccc4C)CO; CCN1C(=O)N
    (N=C1CO)c2cc3C(=CN(C(=O)c3cc2F)c4ccccc4C
    )[C@@H](C)C(F)(F)F    		 (2P,6P)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-2-(2-methylphenyl)-4-[(2R)-1,1,1-trifluoropropan-2-yl]isoquinolin-1(2H)-one
    12885 A1AQM 1 C23 H21 Cl F2 N4 O3 InChI=1S/C23H21ClF2N4O3/c
    1-4-28-20(11-31)27-30(23(
    28)33)19-9-13-14(8-18(19)
    26)22(32)29(10-15(13)12(2
    )3)21-16(24)6-5-7-17(21)2
    5/h5-10,12,31H,4,11H2,1-3
    H3;
    JIAAFQOLGVGLEY-UHFFFAOYSA-N    		 CCN1C(=NN(C1=O)c2cc3C(=CN(C(=O)c3cc2F)c4
    c(F)cccc4Cl)C(C)C)CO; CCN1C(=NN(C1=O)c2c
    c3c(cc2F)C(=O)N(C=C3C(C)C)c4c(cccc4Cl)F)
    CO; CC(C)C1=CN(c2c(F)cccc2Cl)C(=O)c2cc(F
    )c(cc21)N1N=C(CO)N(CC)C1=O    		 (2M,6P)-2-(2-chloro-6-fluorophenyl)-6-[4-ethyl-3-(hydroxymethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]-7-fluoro-4-(propan-2-yl)isoquinolin-1(2H)-one
    12886 A1AQN 2 C10 H14 N5 O6 P S InChI=1S/C10H14N5O6PS/c11
    -8-5-9(13-2-12-8)15(3-14-
    5)10-6(17)7(4(1-16)20-10)
    21-22(18,19)23/h2-4,6-7,1
    0,16-17H,1H2,(H2,11,12,13
    )(H2,18,19,23)/t4-,6+,7+,
    10+/m0/s1;
    GJFFFGIFPPIFQW-HGOUYRHRSA-N    		 Nc1ncnc2n(cnc12)[C@@H]3O[C@@H](CO)[C@@H]
    (O[P](O)(S)=O)[C@H]3O; c1nc(c2c(n1)n(cn2
    )[C@H]3[C@@H]([C@@H]([C@@H](O3)CO)OP(=O)
    (O)S)O)N; Nc1ncnc2n(cnc12)[CH]3O[CH](CO)
    [CH](O[P](O)(S)=O)[CH]3O; O=P(O)(S)OC1C(
    CO)OC(n2cnc3c(N)ncnc32)C1O; c1nc(c2c(n1)
    n(cn2)C3C(C(C(O3)CO)OP(=O)(O)S)O)N    		 9-{3-O-[(S)-thiophosphono]-alpha-L-lyxofuranosyl}-9H-purin-6-amine
    12887 A1AQQ 1 C51 H56 F2 N5 O11 P S InChI=1S/C51H56F2N5O11PS/
    c1-50(2,3)44(55-46(61)42-
    26-33-25-34(18-20-41(33)7
    1-42)51(52,53)70(65,66)67
    )49(64)57-28-35(27-39(57)
    48(63)56-22-24-69-40(30-5
    6)32-14-9-7-10-15-32)68-2
    3-11-6-4-5-8-13-31-16-12-
    17-36-37(31)29-58(47(36)6
    2)38-19-21-43(59)54-45(38
    )60/h7,9-10,12,14-18,20,2
    5-26,35,38-40,44H,4-6,11,
    19,21-24,27-30H2,1-3H3,(H
    ,55,61)(H,54,59,60)(H2,65
    ,66,67)/t35-,38+,39-,40-,
    44+/m0/s1;
    BOMRVPKXCINUMI-ZEGZQYLTSA-N    		 CC(C)(C)[C@H](NC(=O)c1sc2ccc(cc2c1)C(F)(
    F)[P](O)(O)=O)C(=O)N3C[C@H](C[C@H]3C(=O)
    N4CCO[C@@H](C4)c5ccccc5)OCCCCCC#Cc6cccc7
    C(=O)N(Cc67)[C@@H]8CCC(=O)NC8=O; CC(C)(C
    )C(C(=O)N1CC(CC1C(=O)N2CCOC(C2)c3ccccc3)
    OCCCCCC#Cc4cccc5c4CN(C5=O)C6CCC(=O)NC6=O
    )NC(=O)c7cc8cc(ccc8s7)C(F)(F)P(=O)(O)O;
    O=C1NC(=O)CCC1N1Cc2c(cccc2C#CCCCCCOC2CC(
    C(=O)N3CC(OCC3)c3ccccc3)N(C2)C(=O)C(NC(=
    O)c2cc3cc(ccc3s2)C(F)(F)P(=O)(O)O)C(C)(C
    )C)C1=O; CC(C)(C)[C@@H](C(=O)N1C[C@H](C[
    C@H]1C(=O)N2CCO[C@@H](C2)c3ccccc3)OCCCCC
    C#Cc4cccc5c4CN(C5=O)[C@@H]6CCC(=O)NC6=O)
    NC(=O)c7cc8cc(ccc8s7)C(F)(F)P(=O)(O)O; C
    C(C)(C)[CH](NC(=O)c1sc2ccc(cc2c1)C(F)(F)
    [P](O)(O)=O)C(=O)N3C[CH](C[CH]3C(=O)N4CC
    O[CH](C4)c5ccccc5)OCCCCCC#Cc6cccc7C(=O)N
    (Cc67)[CH]8CCC(=O)NC8=O    		 [(2-{[(2S)-1-{(2S,4S)-4-[(7-{2-[(3R)-2,6-dioxopiperidin-3-yl]-1-oxo-2,3-dihydro-1H-isoindol-4-yl}hept-6-yn-1-yl)oxy]-2-[(2R)-2-phenylmorpholine-4-carbonyl]pyrrolidin-1-yl}-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl}-1-benzothiophen-5-yl)di(fluoro)methyl]phosphonic acid
    12888 A1AQR 4 C19 H21 Br N4 O InChI=1S/C19H21BrN4O/c1-1
    1(2)10-13-15(19(13,3)4)18
    (25)24-14-7-6-12(16(20)23
    -14)17-21-8-5-9-22-17/h5-
    10,13,15H,1-4H3,(H,23,24,
    25)/t13-,15+/m0/s1;
    XIITZGMKUBIQRI-DZGCQCFKSA-N    		 CC(=C[C@H]1[C@@H](C1(C)C)C(=O)Nc2ccc(c(n
    2)Br)c3ncccn3)C; CC(C)=C[CH]1[CH](C(=O)N
    c2ccc(c(Br)n2)c3ncccn3)C1(C)C; C\C(C)=C/
    C1C(C(=O)Nc2nc(Br)c(cc2)c2ncccn2)C1(C)C;
    CC(=CC1C(C1(C)C)C(=O)Nc2ccc(c(n2)Br)c3n
    cccn3)C; CC(C)=C[C@H]1[C@H](C(=O)Nc2ccc(
    c(Br)n2)c3ncccn3)C1(C)C    		 (1S,3S)-N-[6-bromo-5-(pyrimidin-2-yl)pyridin-2-yl]-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxamide
    12889 A1AQS 3 C13 H12 N6 O S InChI=1S/C13H12N6OS/c1-8(
    20)15-9-2-4-10(5-3-9)21-1
    2-7-6-11-16-17-13(14)19(1
    1)18-12/h2-7H,1H3,(H2,14,
    17)(H,15,20);
    DDVAGHQEXKJINC-UHFFFAOYSA-N    		 CC(=O)Nc1ccc(Sc2ccc3nnc(N)n3n2)cc1; CC(=
    O)Nc1ccc(cc1)Sc2ccc3nnc(n3n2)N; CC(=O)Nc
    1ccc(cc1)Sc1ccc2nnc(N)n2n1    		 N-(4-{[(4S)-3-amino[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl}phenyl)acetamide
    12890 A1AQT 3 C9 H12 N2 O2 S2 InChI=1S/C9H12N2O2S2/c10-
    15(12,13)9-3-1-8(2-4-9)5-
    6-11-7-14/h1-4,7H,5-6H2,(
    H,11,14)(H2,10,12,13);
    PXYIEGXZIBMDCF-UHFFFAOYSA-N    		 O=S(N)(=O)c1ccc(CCNC=S)cc1; N[S](=O)(=O)
    c1ccc(CCNC=S)cc1; c1cc(ccc1CCNC=S)S(=O)(
    =O)N    		 N-[2-(4-sulfamoylphenyl)ethyl]methanethioamide;
    4-(2-isothiocyanatoethyl)benzenesulfonamide bound form
    12891 A1AQU 3 C9 H12 N2 O2 S2 InChI=1S/C9H12N2O2S2/c1-1
    5(12,13)11-9-4-2-8(3-5-9)
    6-10-7-14/h2-5,7,11H,6H2,
    1H3,(H,10,14);
    UYZBHSQAOCSARR-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccc(CNC=S)cc1; CS(=O)(=O)
    Nc1ccc(cc1)CNC=S; O=S(C)(=O)Nc1ccc(cc1)C
    NC=S    		 N-{[4-(methanesulfonamido)phenyl]methyl}methanethioamide;
    N-(4-(isothiocyanatomethyl)phenyl)methanesulfonamide bound form
    12892 A1AQV 0 C10 H2 Cl10 O2 InChI=1S/C10H2Cl10O2/c11-
    1-2(12)6(16)4(14)3(13,5(1
    ,15)9(6,19)20)7(1,17)10(2
    1,22)8(2,4)18/h21-22H/t1-
    ,2+,3+,4-,5+,6-,7-,8+;
    RGFMILSPOLVADO-DYXRAMCBSA-N    		 [C@]12([C@@]3(C4([C@]5(C3(C(C1([C@]5(C2(
    C4(O)O)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl; C
    lC12C3(Cl)C4(Cl)C5(Cl)C3(Cl)C(O)(O)C1(Cl
    )C5(Cl)C2(Cl)C4(Cl)Cl; OC1(O)C2(Cl)[C@]3
    (Cl)C4(Cl)C(Cl)(Cl)C5(Cl)[C@]3(Cl)C1(Cl)
    [C@@]5(Cl)[C@@]24Cl; C12(C3(C4(C5(C3(C(C
    1(C5(C2(C4(O)O)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)
    Cl)Cl; OC1(O)C2(Cl)[C]3(Cl)C4(Cl)C(Cl)(C
    l)C5(Cl)[C]3(Cl)C1(Cl)[C]5(Cl)[C]24Cl    		 chlordecone;
    (1R,1as,3s,3aR,4r,5ar,5bS,6S)-1,1a,3,3a,4,5,5,5a,5b,6-decachlorooctahydro-2H-1,3,4-(methanetriyl)cyclobuta[cd]pentalene-2,2-diol
    12893 A1AQW 10 C10 H13 N2 O7 P InChI=1S/C10H13N2O7P/c1-6
    -10(15)8(3-11-4-9(13)14)7
    (2-12-6)5-19-20(16,17)18/
    h2-3,15H,4-5H2,1H3,(H,13,
    14)(H2,16,17,18)/b11-3+;
    HQEMYVORUPOKEX-QDEBKDIKSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(C=NCC(O)=O)c1O; C
    c1c(c(c(cn1)COP(=O)(O)O)/C=N/CC(=O)O)O;
    Oc1c(/C=N/CC(=O)O)c(cnc1C)COP(=O)(O)O; C
    c1c(c(c(cn1)COP(=O)(O)O)C=NCC(=O)O)O    		 (E)-N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)glycine
    12894 A1AR0 1 C22 H18 F3 N3 O4 InChI=1S/C22H18F3N3O4/c1-
    28-11-10-26-20(28)19(30)1
    4-4-8-16(9-5-14)27-18(29)
    12-17(21(31)32)13-2-6-15(
    7-3-13)22(23,24)25/h2-11,
    17H,12H2,1H3,(H,27,29)(H,
    31,32)/t17-/m1/s1;
    CKZMQSBTVXPZGS-QGZVFWFLSA-N    		 Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)CC(c3ccc(cc
    3)C(F)(F)F)C(=O)O; O=C(c1ccc(NC(=O)CC(c2
    ccc(cc2)C(F)(F)F)C(=O)O)cc1)c1nccn1C; Cn
    1ccnc1C(=O)c2ccc(NC(=O)C[C@@H](C(O)=O)c3
    ccc(cc3)C(F)(F)F)cc2; Cn1ccnc1C(=O)c2ccc
    (NC(=O)C[CH](C(O)=O)c3ccc(cc3)C(F)(F)F)c
    c2; Cn1ccnc1C(=O)c2ccc(cc2)NC(=O)C[C@H](
    c3ccc(cc3)C(F)(F)F)C(=O)O    		 (2R)-4-[4-(1-methyl-1H-imidazole-2-carbonyl)anilino]-4-oxo-2-[4-(trifluoromethyl)phenyl]butanoic acid
    12895 A1ARL 4 C12 H10 Cl N5 InChI=1S/C12H10ClN5/c1-18
    -12-8(6-16-18)11(14-7-15-
    12)17-10-5-3-2-4-9(10)13/
    h2-7H,1H3,(H,14,15,17);
    NCHJVZNFNABCPE-UHFFFAOYSA-N    		 Cn1c2c(cn1)c(ncn2)Nc3ccccc3Cl; Cn1ncc2c(
    Nc3ccccc3Cl)ncnc12; Clc1ccccc1Nc1ncnc2c1
    cnn2C    		 N-(2-chlorophenyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    12896 A1ARP 2 C27 H34 N6 O3 S InChI=1S/C27H34N6O3S/c1-1
    6-23(37-15-29-16)19-7-5-1
    7(6-8-19)12-28-25(35)22-1
    1-20(34)13-32(22)26(36)24
    (27(2,3)4)33-14-21(30-31-
    33)18-9-10-18/h5-8,14-15,
    18,20,22,24,34H,9-13H2,1-
    4H3,(H,28,35)/t20-,22+,24
    -/m1/s1;
    KTXIDFFZCOJFLJ-JCTONOIOSA-N    		 Cc1ncsc1c2ccc(CNC(=O)[CH]3C[CH](O)CN3C(=
    O)[CH](n4cc(nn4)C5CC5)C(C)(C)C)cc2; Cc1c
    (scn1)c2ccc(cc2)CNC(=O)C3CC(CN3C(=O)C(C(
    C)(C)C)n4cc(nn4)C5CC5)O; Cc1ncsc1c2ccc(C
    NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](n4
    cc(nn4)C5CC5)C(C)(C)C)cc2; Cc1c(scn1)c2c
    cc(cc2)CNC(=O)[C@@H]3C[C@H](CN3C(=O)[C@H
    ](C(C)(C)C)n4cc(nn4)C5CC5)O; Cc1ncsc1c1c
    cc(CNC(=O)C2CC(O)CN2C(=O)C(n2cc(nn2)C2CC
    2)C(C)(C)C)cc1    		 (4R)-1-[(2S)-2-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-3,3-dimethylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}-L-prolinamide
    12897 A1ARZ 2 C28 H31 F3 N6 InChI=1S/C28H31F3N6/c1-27
    (2,18-32)26-10-9-21(17-34
    -26)33-13-5-6-22-16-23-24
    (35-20-11-14-36(3)15-12-2
    0)7-4-8-25(23)37(22)19-28
    (29,30)31/h4,7-10,16-17,2
    0,33,35H,11-15,19H2,1-3H3;
    ZEIVMOHWKJFVMK-UHFFFAOYSA-N    		 CN1CCC(Nc2cccc3n(CC(F)(F)F)c(C#CCNc4ccc(
    nc4)C(C)(C)C#N)cc23)CC1; CC(C)(C#N)c1ccc
    (cn1)NCC#Cc2cc3c(cccc3n2CC(F)(F)F)NC4CCN
    (CC4)C; CN1CCC(CC1)Nc2cccc3n(CC(F)(F)F)c
    (cc23)C#CCNc4ccc(nc4)C(C)(C)C#N    		 2-methyl-2-{5-[(3-{4-[(1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)-1H-indol-2-yl}prop-2-yn-1-yl)amino]pyridin-2-yl}propanenitrile
    12898 A1AS0 1 C6 H9 N3 O2 Se InChI=1S/C6H9N3O2Se/c7-3(
    6(10)11)1-4-5(12)9-2-8-4/
    h2-3,12H,1,7H2,(H,8,9)(H,
    10,11)/t3-/m0/s1;
    ANMUHIJZJXWBFT-VKHMYHEASA-N    		 c1[nH]c(c(n1)[SeH])CC(C(=O)O)N; N[C@@H](
    Cc1[nH]cnc1[SeH])C(O)=O; c1[nH]c(c(n1)[S
    eH])C[C@@H](C(=O)O)N; NC(Cc1[NH]cnc1[SeH
    ])C(=O)O; N[CH](Cc1[nH]cnc1[SeH])C(O)=O    		 5-selanyl-L-histidine
    12899 A1AS6 14 C24 H19 Cl N4 O5 S3 InChI=1S/C24H19ClN4O5S3/c
    25-22-11-12-23(35-22)37(3
    2,33)29-18-7-10-21-20(13-
    18)27-24(34-21)16-3-5-17(
    6-4-16)28-36(30,31)19-8-1
    -15(14-26)2-9-19/h1-13,28
    -29H,14,26H2;
    VBUCAAQVTLWTNJ-UHFFFAOYSA-N    		 c1cc(ccc1CN)S(=O)(=O)Nc2ccc(cc2)c3nc4cc(
    ccc4o3)NS(=O)(=O)c5ccc(s5)Cl; O=S(=O)(Nc
    1ccc2oc(nc2c1)c1ccc(NS(=O)(=O)c2ccc(CN)c
    c2)cc1)c1ccc(Cl)s1; NCc1ccc(cc1)[S](=O)(
    =O)Nc2ccc(cc2)c3oc4ccc(N[S](=O)(=O)c5sc(
    Cl)cc5)cc4n3    		 N-(2-{4-[4-(aminomethyl)benzene-1-sulfonamido]phenyl}-1,3-benzoxazol-5-yl)-5-chlorothiophene-2-sulfonamide
    12900 A1ASB 6 C4 H10 N2 O InChI=1S/C4H10N2O/c1-3(2)
    4(5)6-7/h3,7H,1-2H3,(H2,5
    ,6);
    JHRDEHLFNLLCQS-UHFFFAOYSA-N    		 [H]/N=C(/C(C)C)\NO; CC(C)C(=N)NO (1Z)-N-hydroxy-2-methylpropanimidamide
    12901 A1ASK 4 C12 H19 N3 S InChI=1S/C12H19N3S/c1-10-
    5-4-6-11(9-10)14-12(16)13
    -7-8-15(2)3/h4-6,9H,7-8H2
    ,1-3H3,(H2,13,14,16);
    UJWWMHIPDGVAFU-UHFFFAOYSA-N    		 CN(C)CCNC(=S)Nc1cccc(C)c1; Cc1cccc(c1)NC
    (=S)NCCN(C)C; S=C(Nc1cc(C)ccc1)NCCN(C)C    		 N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)thiourea
    12902 A1ASL 1 C14 H15 N5 InChI=1S/C14H15N5/c1-9-4-
    5-12(10(2)6-9)17-13-7-11(
    3)16-14-18-15-8-19(13)14/
    h4-8,17H,1-3H3;
    GVIZORPSBMMNBL-UHFFFAOYSA-N    		 Cc1ccc(Nc2cc(C)nc3nncn23)c(C)c1; Cc1ccc(
    c(c1)C)Nc2cc(nc3n2cnn3)C    		 (4R)-N-(2,4-dimethylphenyl)-7-methyl[1,2,4]triazolo[4,3-a]pyrimidin-5-amine
    12903 A1ASN 2 C31 H34 N2 O3 InChI=1S/C31H34N2O3/c1-2-
    16-32-19-22(20-32)21-36-2
    7-11-8-23(9-12-27)29-28-1
    3-10-26(34)17-25(28)18-31
    (14-15-31)33(29)30(35)24-
    6-4-3-5-7-24/h3-13,17,22,
    29,34H,2,14-16,18-21H2,1H
    3/t29-/m1/s1;
    LOIMCQIANZASAV-GDLZYMKVSA-N    		 CCCN1CC(C1)COc2ccc(cc2)C3c4ccc(cc4CC5(N3
    C(=O)c6ccccc6)CC5)O; CCCN1CC(COc2ccc(cc2
    )[C@H]3N(C(=O)c4ccccc4)C5(CC5)Cc6cc(O)cc
    c36)C1; CCCN1CC(COc2ccc(cc2)[CH]3N(C(=O)
    c4ccccc4)C5(CC5)Cc6cc(O)ccc36)C1; CCCN1C
    C(C1)COc2ccc(cc2)[C@@H]3c4ccc(cc4CC5(N3C
    (=O)c6ccccc6)CC5)O; CCCN1CC(C1)COc1ccc(c
    c1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1ccccc1    		 [(1'R)-6'-hydroxy-1'-{4-[(1-propylazetidin-3-yl)methoxy]phenyl}-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
    12904 A1ASW 1 C19 H21 N5 O InChI=1S/C19H21N5O/c1-23-
    10-12-24(13-11-23)18-16-4
    -2-3-5-17(16)21-19(22-18)
    20-14-6-8-15(25)9-7-14/h2
    -9,25H,10-13H2,1H3,(H,20,
    21,22);
    VTHMRLOUPKJVSL-UHFFFAOYSA-N    		 CN1CCN(CC1)c1nc(Nc2ccc(O)cc2)nc2ccccc12;
    CN1CCN(CC1)c2c3ccccc3nc(n2)Nc4ccc(cc4)O
    ; CN1CCN(CC1)c2nc(Nc3ccc(O)cc3)nc4ccccc2
    4    		 4-{[4-(4-methylpiperazin-1-yl)quinazolin-2-yl]amino}phenol
    12905 A1ASX 1 C20 H23 N5 O InChI=1S/C20H23N5O/c1-14-
    13-25(12-4-11-21-14)19-17
    -5-2-3-6-18(17)23-20(24-1
    9)22-15-7-9-16(26)10-8-15
    /h2-3,5-10,14,21,26H,4,11
    -13H2,1H3,(H,22,23,24)/t1
    4-/m0/s1;
    MZXNOYZAEVMSBY-AWEZNQCLSA-N    		 C[CH]1CN(CCCN1)c2nc(Nc3ccc(O)cc3)nc4cccc
    c24; C[C@H]1CN(CCCN1)c2c3ccccc3nc(n2)Nc4
    ccc(cc4)O; CC1CN(CCCN1)c2c3ccccc3nc(n2)N
    c4ccc(cc4)O; Oc1ccc(cc1)Nc1nc(c2ccccc2n1
    )N1CCCNC(C)C1; C[C@H]1CN(CCCN1)c2nc(Nc3c
    cc(O)cc3)nc4ccccc24    		 4-({4-[(3S)-3-methyl-1,4-diazepan-1-yl]quinazolin-2-yl}amino)phenol
    12906 A1ASY 1 C23 H30 N6 InChI=1S/C23H30N6/c1-16(2
    )28-11-13-29(14-12-28)22-
    19-5-3-4-6-21(19)26-23(27
    -22)25-18-7-8-20-17(15-18
    )9-10-24-20/h7-10,15-16,2
    4H,3-6,11-14H2,1-2H3,(H,2
    5,26,27);
    JEHYYKGFZHZHPC-UHFFFAOYSA-N    		 CC(C)N1CCN(CC1)c1nc(Nc2cc3cc[NH]c3cc2)nc
    2CCCCc12; CC(C)N1CCN(CC1)c2nc(Nc3ccc4[nH
    ]ccc4c3)nc5CCCCc25; CC(C)N1CCN(CC1)c2c3c
    (nc(n2)Nc4ccc5c(c4)cc[nH]5)CCCC3    		 N-(1H-indol-5-yl)-4-[4-(propan-2-yl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
    12907 A1ASZ 1 C6 H9 N3 O2 S InChI=1S/C6H9N3O2S/c7-3(6
    (10)11)1-4-5(12)9-2-8-4/h
    2-3,12H,1,7H2,(H,8,9)(H,1
    0,11)/t3-/m0/s1;
    WBSBVAGWUGLYEZ-VKHMYHEASA-N    		 c1[nH]c(c(n1)C[C@@H](C(=O)O)N)S; N[CH](C
    c1nc[nH]c1S)C(O)=O; N[C@H](Cc1nc[nH]c1S)
    C(O)=O; Sc1[NH]cnc1CC(N)C(=O)O; c1[nH]c(
    c(n1)CC(C(=O)O)N)S    		 5-sulfanyl-L-histidine
    12908 A1AT1 1 C31 H40 O3 InChI=1S/C31H40O3/c1-22(2
    )12-9-13-23(3)14-10-15-24
    (4)16-11-17-25(5)20-21-31
    -29(33)27-19-8-7-18-26(27
    )28(32)30(31,6)34-31/h7-8
    ,12,14,16,18-20H,9-11,13,
    15,17,21H2,1-6H3/b23-14+,
    24-16+,25-20+/t30-,31+/m0
    /s1;
    TUZHANAISKEZFG-YNKDMHFFSA-N    		 CC(=CCCC(=CCCC(=CCCC(=CCC12C(=O)c3ccccc3
    C(=O)C1(O2)C)C)C)C)C; CC(C)=CCC/C(C)=C/C
    C/C(C)=C/CC\C(C)=C\C[C@]12O[C@@]1(C)C(=O
    )c3ccccc3C2=O; CC(C)=CCCC(C)=CCCC(C)=CCC
    C(C)=CC[C]12O[C]1(C)C(=O)c3ccccc3C2=O; C
    /C(C)=C\CCC(\C)=C\CCC(\C)=C\CCC(\C)=C\CC
    12OC2(C)C(=O)c2ccccc2C1=O; CC(=CCC/C(=C/
    CC/C(=C/CC/C(=C/C[C@@]12C(=O)c3ccccc3C(=
    O)[C@@]1(O2)C)/C)/C)/C)C    		 (1aR,7aS)-1a-methyl-7a-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl]-1a,7a-dihydronaphtho[2,3-b]oxirene-2,7-dione;
    menaquinone-4 epoxide
    12909 A1ATF 2 C23 H21 F N4 O3 S InChI=1S/C23H21FN4O3S/c1-
    30-9-10-31-19-5-3-2-4-15(
    19)21-22-16(8-11-32-22)23
    (28-27-21)26-18-7-6-14(12
    -17(18)24)13-20(25)29/h2-
    8,11-12H,9-10,13H2,1H3,(H
    2,25,29)(H,26,28);
    GWLCNGUGZNFYHI-UHFFFAOYSA-N    		 COCCOc1ccccc1c2nnc(Nc3ccc(CC(N)=O)cc3F)c
    4ccsc24; NC(=O)Cc1ccc(Nc2nnc(c3sccc32)c2
    ccccc2OCCOC)c(F)c1; COCCOc1ccccc1c2c3c(c
    cs3)c(nn2)Nc4ccc(cc4F)CC(=O)N    		 2-[3-fluoro-4-({(7P)-7-[2-(2-methoxyethoxy)phenyl]thieno[2,3-d]pyridazin-4-yl}amino)phenyl]acetamide
    12910 A1ATG 6 C40 H65 O10 P InChI=1S/C40H65O10P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    1-23-25-27-29-31-39(43)47
    -35-38(36-49-51(45,46)48-
    34-37(42)33-41)50-40(44)3
    2-30-28-26-24-22-19-16-14
    -12-10-8-6-4-2/h5-8,13-18
    ,25,27,30,32,37-38,41-42H
    ,3-4,9-12,19-24,26,28-29,
    31,33-36H2,1-2H3,(H,45,46
    )/b7-5+,8-6+,15-13-,16-14
    +,18-17+,27-25+,32-30+/t3
    7-,38+/m1/s1;
    QWNODTQZPQWNIK-WKOXGUCKSA-N    		 O=C(OC(COP(O)(=O)OCC(O)CO)COC(=O)CC\C=C\
    CCC\C=C\C=C/CC\C=C\CC)\C=C\CCCCC\C=C\CC\
    C=C\CC; CCC=CCCC=CCCCCCC=CC(=O)OC(COC(=O
    )CCC=CCCCC=CC=CCCC=CCC)COP(=O)(O)OCC(CO)
    O; CC/C=C/CC/C=C/CCCCC/C=C/C(=O)O[C@@H](
    COC(=O)CC/C=C/CCC/C=C/C=C\CC/C=C/CC)COP(
    =O)(O)OC[C@@H](CO)O; CCC=CCCC=CCCCCCC=CC
    (=O)O[CH](COC(=O)CCC=CCCCC=CC=CCCC=CCC)C
    O[P](O)(=O)OC[CH](O)CO; CC/C=C/CC\C=C\CC
    CCC\C=C\C(=O)O[C@@H](COC(=O)CC/C=C/CCC\C
    =C\C=C/CC/C=C/CC)CO[P](O)(=O)OC[C@H](O)C
    O    		 (2S)-3-{[(R)-[(2R)-2,3-dihydroxypropoxy](hydroxy)phosphoryl]oxy}-2-{[(2E,9E,13E)-hexadeca-2,9,13-trienoyl]oxy}propyl (4E,9E,11Z,15E)-octadeca-4,9,11,15-tetraenoate
    12911 A1ATH 1 C22 H19 F3 N4 O3 InChI=1S/C22H19F3N4O3/c23
    -22(24,25)13-3-1-12(2-4-1
    3)19-11-31-6-5-29(19)21(3
    0)17-7-14-15-9-32-10-16(1
    5)20(26)28-18(14)8-27-17/
    h1-4,7-8,19H,5-6,9-11H2,(
    H2,26,28)/t19-/m1/s1;
    BFEBTMFPRJPBTK-LJQANCHMSA-N    		 c1cc(ccc1C2COCCN2C(=O)c3cc4c(cn3)nc(c5c4
    COC5)N)C(F)(F)F; Nc1nc2cnc(cc2c3COCc13)C
    (=O)N4CCOC[C@@H]4c5ccc(cc5)C(F)(F)F; c1c
    c(ccc1[C@H]2COCCN2C(=O)c3cc4c(cn3)nc(c5c
    4COC5)N)C(F)(F)F; Nc1nc2cnc(cc2c3COCc13)
    C(=O)N4CCOC[CH]4c5ccc(cc5)C(F)(F)F; O=C(
    N1CCOCC1c1ccc(cc1)C(F)(F)F)c1cc2c3COCc3c
    (N)nc2cn1    		 (4-amino-1,3-dihydrofuro[3,4-c][1,7]naphthyridin-8-yl){(3S)-3-[4-(trifluoromethyl)phenyl]morpholin-4-yl}methanone
    12912 A1ATL 4 C22 H21 Cl N6 O2 InChI=1S/C22H21ClN6O2/c1-
    2-3-8-18-24-20(23)19(22(3
    0)31)29(18)13-14-9-11-15(
    12-10-14)16-6-4-5-7-17(16
    )21-25-27-28-26-21/h4-7,9
    -12H,2-3,8,13H2,1H3,(H,30
    ,31)(H,25,26,27,28);
    ZEUXAIYYDDCIRX-UHFFFAOYSA-N    		 CCCCc1nc(c(n1Cc2ccc(cc2)c3ccccc3c4[nH]nn
    n4)C(=O)O)Cl; CCCCc1nc(Cl)c(n1Cc2ccc(cc2
    )c3ccccc3c4[nH]nnn4)C(O)=O; O=C(O)c1c(Cl
    )nc(CCCC)n1Cc1ccc(cc1)c1ccccc1c1nnn[NH]1    		 losartan carboxylic acid;
    2-butyl-4-chloro-1-{[(2'M)-2'-(1H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl}-1H-imidazole-5-carboxylic acid;
    EXP3174;
    E-3174
    12913 A1ATP 2 C20 H23 N3 S InChI=1S/C20H23N3S/c1-23-
    14-6-9-17(15-7-2-4-10-19(
    15)23)21-13-12-18-16-8-3-
    5-11-20(16)24-22-18/h2-5,
    7-8,10-11,17,21H,6,9,12-1
    4H2,1H3/t17-/m1/s1;
    NTSRRQYIQQABFA-QGZVFWFLSA-N    		 CN1CCCC(NCCc2nsc3ccccc32)c2ccccc21; CN1C
    CCC(c2c1cccc2)NCCc3c4ccccc4sn3; CN1CCC[C
    H](NCCc2nsc3ccccc23)c4ccccc14; CN1CCC[C@
    H](c2c1cccc2)NCCc3c4ccccc4sn3; CN1CCC[C@
    @H](NCCc2nsc3ccccc23)c4ccccc14    		 (5R)-N-[2-(1,2-benzothiazol-3-yl)ethyl]-1-methyl-2,3,4,5-tetrahydro-1H-1-benzazepin-5-amine
    12914 A1ATQ 1 C26 H18 N2 O4 S2 InChI=1S/C26H18N2O4S2/c29
    -25-23(17-19-10-5-7-15-22
    (19)32-20-12-2-1-3-13-20)
    33-26(27-25)28-34(30,31)2
    4-16-8-11-18-9-4-6-14-21(
    18)24/h1-17H,(H,27,28,29)
    /b23-17-;
    KIEKSKXBVATTRQ-QJOMJCCJSA-N    		 c1ccc(cc1)Oc2ccccc2C=C3C(=O)N=C(S3)NS(=O
    )(=O)c4cccc5c4cccc5; c1ccc(cc1)Oc2ccccc2
    /C=C\3/C(=O)N=C(S3)NS(=O)(=O)c4cccc5c4cc
    cc5; O=C1N=C(N[S](=O)(=O)c2cccc3ccccc23)
    SC1=Cc4ccccc4Oc5ccccc5; O=C/1N=C(N[S](=O
    )(=O)c2cccc3ccccc23)SC/1=C/c4ccccc4Oc5cc
    ccc5; O=C1N=C(NS(=O)(=O)c2cccc3ccccc32)S
    \C1=C/c1ccccc1Oc1ccccc1    		 ~{N}-[4-oxidanylidene-5-[(2-phenoxyphenyl)methylidene]-1,3-thiazol-2-yl]naphthalene-1-sulfonamide
    12915 A1ATR 1 C26 H18 N2 O4 S2 InChI=1S/C26H18N2O4S2/c29
    -25-24(17-20-10-6-7-13-23
    (20)32-21-11-2-1-3-12-21)
    33-26(27-25)28-34(30,31)2
    2-15-14-18-8-4-5-9-19(18)
    16-22/h1-17H,(H,27,28,29)
    /b24-17-;
    UIPSKQQKIPOXRV-ULJHMMPZSA-N    		 O=C1N=C(N[S](=O)(=O)c2ccc3ccccc3c2)SC1=C
    c4ccccc4Oc5ccccc5; c1ccc(cc1)Oc2ccccc2C=
    C3C(=O)N=C(S3)NS(=O)(=O)c4ccc5ccccc5c4;
    O=C/1N=C(N[S](=O)(=O)c2ccc3ccccc3c2)SC/1
    =C/c4ccccc4Oc5ccccc5; O=C1N=C(NS(=O)(=O)
    c2cc3ccccc3cc2)S\C1=C/c1ccccc1Oc1ccccc1;
    c1ccc(cc1)Oc2ccccc2/C=C\3/C(=O)N=C(S3)N
    S(=O)(=O)c4ccc5ccccc5c4    		 N-{(5Z)-4-oxo-5-[(2-phenoxyphenyl)methylidene]-4,5-dihydro-1,3-thiazol-2-yl}naphthalene-2-sulfonamide
    12916 A1ATS 1 C30 H23 F3 N10 O2 InChI=1S/C30H23F3N10O2/c1
    -40-10-6-23(39-40)17-12-1
    9(13-17)42(28-25-5-8-36-4
    1(25)11-9-34-28)26-15-21(
    32)24(14-22(26)33)38-29(4
    4)20-4-7-37-43(30(20)45)2
    7-3-2-18(31)16-35-27/h2-1
    1,14-17,19H,12-13H2,1H3,(
    H,38,44)/t17-,19?;
    JZBISQRYUUZSEV-VYOWRKJJSA-N    		 Cn1ccc(n1)C2CC(C2)N(c3cc(c(cc3F)NC(=O)C4
    =CC=NN(C4=O)c5ccc(cn5)F)F)c6c7ccnn7ccn6;
    Cn1ccc(n1)[CH]2C[CH](C2)N(c3cc(F)c(NC(=
    O)C4=CC=NN(C4=O)c5ccc(F)cn5)cc3F)c6nccn7
    nccc67; Cn1ccc(n1)C1CC(C1)N(c1nccn2nccc2
    1)c1cc(F)c(cc1F)NC(=O)C1=CC=NN(c2ncc(F)c
    c2)C1=O; Cn1ccc(n1)[C@@H]2C[C@H](C2)N(c3
    cc(F)c(NC(=O)C4=CC=NN(C4=O)c5ccc(F)cn5)c
    c3F)c6nccn7nccc67    		 N-(2,5-difluoro-4-{[(1s,3S)-3-(1-methyl-1H-pyrazol-3-yl)cyclobutyl][(8R)-pyrazolo[1,5-a]pyrazin-4-yl]amino}phenyl)-2-(5-fluoropyridin-2-yl)-3-oxo-2,3-dihydropyridazine-4-carboxamide
    12917 A1ATT 1 C24 H19 Cl2 F2 N3 O3 InChI=1S/C24H19Cl2F2N3O3/
    c1-34-8-2-3-20-23(15-6-5-
    14(25)10-19(15)28)16(12-3
    0-20)24(33)31-21(11-22(29
    )32)13-4-7-18(27)17(26)9-
    13/h4-7,9-10,12,21,30H,8,
    11H2,1H3,(H2,29,32)(H,31,
    33)/t21-/m0/s1;
    QVUQOCXXKVUAIK-NRFANRHFSA-N    		 COCC#Cc1c(c(c[nH]1)C(=O)NC(CC(=O)N)c2ccc
    (c(c2)Cl)F)c3ccc(cc3F)Cl; COCC#Cc1c(c(c[
    nH]1)C(=O)N[C@@H](CC(=O)N)c2ccc(c(c2)Cl)
    F)c3ccc(cc3F)Cl; COCC#Cc1[nH]cc(C(=O)N[C
    H](CC(N)=O)c2ccc(F)c(Cl)c2)c1c3ccc(Cl)cc
    3F; O=C(NC(CC(N)=O)c1ccc(F)c(Cl)c1)c1c[N
    H]c(C#CCOC)c1c1ccc(Cl)cc1F; COCC#Cc1[nH]
    cc(C(=O)N[C@@H](CC(N)=O)c2ccc(F)c(Cl)c2)
    c1c3ccc(Cl)cc3F    		 (4P)-N-[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]-4-(4-chloro-2-fluorophenyl)-5-(3-methoxyprop-1-yn-1-yl)-1H-pyrrole-3-carboxamide
    12918 A1ATU 2 C16 H20 N4 O3 S InChI=1S/C16H20N4O3S/c1-1
    1(2)18-16(21)20-24(22,23)
    15-10-17-8-7-14(15)19-13-
    6-4-5-12(3)9-13/h4-11H,1-
    3H3,(H,17,19)(H2,18,20,21
    );
    NGBFQHCMQULJNZ-UHFFFAOYSA-N    		 CC(C)NC(=O)N[S](=O)(=O)c1cnccc1Nc2cccc(C
    )c2; Cc1cccc(c1)Nc2ccncc2S(=O)(=O)NC(=O)
    NC(C)C; O=S(=O)(NC(=O)NC(C)C)c1cnccc1Nc1
    cc(C)ccc1    		 4-(3-methylanilino)-N-[(propan-2-yl)carbamoyl]pyridine-3-sulfonamide
    12919 A1ATX 2 C18 H18 N2 O2 S InChI=1S/C18H18N2O2S/c1-1
    2(13-6-4-7-16-18(13)22-11
    -21-16)19-10-9-15-14-5-2-
    3-8-17(14)23-20-15/h2-8,1
    2,19H,9-11H2,1H3/t12-/m1/
    s1;
    NSLXTKXZHISXFJ-GFCCVEGCSA-N    		 C[C@H](c1cccc2c1OCO2)NCCc3c4ccccc4sn3; C
    C(NCCc1nsc2ccccc21)c1cccc2OCOc21; CC(c1c
    ccc2c1OCO2)NCCc3c4ccccc4sn3; C[CH](NCCc1
    nsc2ccccc12)c3cccc4OCOc34; C[C@@H](NCCc1
    nsc2ccccc12)c3cccc4OCOc34    		 (1R)-1-(2H-1,3-benzodioxol-4-yl)-N-[2-(1,2-benzothiazol-3-yl)ethyl]ethan-1-amine
    12920 A1AU0 2 C19 H23 N O4 InChI=1S/C19H23NO4/c21-17
    (14-10-12-6-7-15(14)19(12
    )8-9-19)20-11-16(18(22)23
    )24-13-4-2-1-3-5-13/h1-5,
    12,14-16H,6-11H2,(H,20,21
    )(H,22,23)/t12-,14?,15-,1
    6+/m0/s1;
    MJMYSNTUGIKOIH-WWTUQBGBSA-N    		 OC(=O)[C@@H](CNC(=O)[C@@H]1C[C@@H]2CC[C@
    H]1C23CC3)Oc4ccccc4; O=C(O)C(Oc1ccccc1)C
    NC(=O)C1CC2CCC1C12CC1; c1ccc(cc1)O[C@H](
    CNC(=O)[C@@H]2C[C@@H]3CC[C@H]2C34CC4)C(=
    O)O; OC(=O)[CH](CNC(=O)[CH]1C[CH]2CC[CH]
    1C23CC3)Oc4ccccc4; c1ccc(cc1)OC(CNC(=O)C
    2CC3CCC2C34CC4)C(=O)O    		 (2R)-2-phenoxy-3-{[(1S,2S,4S)-spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-2-carbonyl]amino}propanoic acid
    12921 A1AU1 2 C15 H9 Cl2 F N2 O3 S InChI=1S/C15H9Cl2FN2O3S/c
    16-8-5-11(17)15(21)14(6-8
    )24(22,23)20-13-2-1-12(18
    )10-7-19-4-3-9(10)13/h1-7
    ,20-21H;
    WUOPNKAKZGINIW-UHFFFAOYSA-N    		 c1cc(c2cnccc2c1NS(=O)(=O)c3cc(cc(c3O)Cl)
    Cl)F; Oc1c(Cl)cc(Cl)cc1[S](=O)(=O)Nc2ccc
    (F)c3cnccc23; Clc1cc(c(O)c(Cl)c1)S(=O)(=
    O)Nc1ccc(F)c2cnccc21    		 3,5-dichloro-N-(8-fluoroisoquinolin-5-yl)-2-hydroxybenzene-1-sulfonamide
    12922 A1AU4 1 C18 H20 N4 InChI=1S/C18H20N4/c1-13-6
    -5-10-19-17(13)16-9-11-20
    -18-15(12-21-22(16)18)14-
    7-3-2-4-8-14/h5-6,9-12,14
    H,2-4,7-8H2,1H3;
    PHPCKQQVZNFUQL-UHFFFAOYSA-N    		 Cc1cccnc1c2ccnc3n2ncc3C4CCCCC4; Cc1cccnc
    1c1ccnc2c(cnn12)C1CCCCC1    		 (7P,8S)-3-cyclohexyl-7-(3-methylpyridin-2-yl)pyrazolo[1,5-a]pyrimidine
    12923 A1AU5 4 C16 H15 Cl N2 O4 S InChI=1S/C16H15ClN2O4S/c1
    -10(20)19-9-8-11-13(5-3-6
    -14(11)19)18-24(22,23)15-
    7-2-4-12(17)16(15)21/h2-7
    ,18,21H,8-9H2,1H3;
    OIXKKLRRYRMQMK-UHFFFAOYSA-N    		 Clc1cccc(c1O)S(=O)(=O)Nc1cccc2c1CCN2C(C)
    =O; CC(=O)N1CCc2c(N[S](=O)(=O)c3cccc(Cl)
    c3O)cccc12; CC(=O)N1CCc2c1cccc2NS(=O)(=O
    )c3cccc(c3O)Cl    		 N-(1-acetyl-2,3-dihydro-1H-indol-4-yl)-3-chloro-2-hydroxybenzene-1-sulfonamide
    12924 A1AUE 1 C14 H16 Cl N5 O5 S InChI=1S/C14H16ClN5O5S/c1
    -9-16-12(19-14(17-9)24-2)
    18-13(21)20-26(22,23)11-6
    -4-3-5-10(11)25-8-7-15/h3
    -6H,7-8H2,1-2H3,(H2,16,17
    ,18,19,20,21);
    XOPFESVZMSQIKC-UHFFFAOYSA-N    		 Cc1nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)nc(O
    C)n1; Cc1nc(nc(n1)OC)NC(=O)NS(=O)(=O)c2c
    cccc2OCCCl; COc1nc(C)nc(NC(=O)N[S](=O)(=
    O)c2ccccc2OCCCl)n1    		 2-(2-chloroethoxy)-N-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]benzene-1-sulfonamide
    12925 A1AUF 16 C23 H25 Cl N4 O3 InChI=1S/C23H25ClN4O3/c1-
    15(26-18-3-5-21-17(11-18)
    10-16(14-29)13-25-21)23(3
    0)27-19-2-4-20(24)22(12-1
    9)28-6-8-31-9-7-28/h2-5,1
    0-13,15,26,29H,6-9,14H2,1
    H3,(H,27,30)/t15-/m0/s1;
    VDBAUTDBXIRAKX-HNNXBMFYSA-N    		 OCc1cc2cc(ccc2nc1)NC(C)C(=O)Nc1cc(c(Cl)c
    c1)N1CCOCC1; CC(C(=O)Nc1ccc(c(c1)N2CCOCC
    2)Cl)Nc3ccc4c(c3)cc(cn4)CO; C[CH](Nc1ccc
    2ncc(CO)cc2c1)C(=O)Nc3ccc(Cl)c(c3)N4CCOC
    C4; C[C@H](Nc1ccc2ncc(CO)cc2c1)C(=O)Nc3c
    cc(Cl)c(c3)N4CCOCC4; C[C@@H](C(=O)Nc1ccc
    (c(c1)N2CCOCC2)Cl)Nc3ccc4c(c3)cc(cn4)CO    		 N-[4-chloro-3-(morpholin-4-yl)phenyl]-N~2~-[3-(hydroxymethyl)quinolin-6-yl]-L-alaninamide
    12926 A1AUH 1 C15 H17 F N4 O5 S InChI=1S/C15H17FN4O5S/c1-
    10-9-13(24-2)18-14(17-10)
    19-15(21)20-26(22,23)12-6
    -4-3-5-11(12)25-8-7-16/h3
    -6,9H,7-8H2,1-2H3,(H2,17,
    18,19,20,21);
    UMILVKYCJSHTOV-UHFFFAOYSA-N    		 COc1cc(C)nc(NC(=O)N[S](=O)(=O)c2ccccc2OC
    CF)n1; Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2ccc
    cc2OCCF)OC; O=C(Nc1nc(C)cc(OC)n1)NS(=O)(
    =O)c1ccccc1OCCF    		 2-(2-fluoroethoxy)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide
    12927 A1AUL 1 C15 H17 Cl N4 O5 S InChI=1S/C15H17ClN4O5S/c1
    -10-9-13(24-2)18-14(17-10
    )19-15(21)20-26(22,23)12-
    6-4-3-5-11(12)25-8-7-16/h
    3-6,9H,7-8H2,1-2H3,(H2,17
    ,18,19,20,21);
    GNORLOQNBSLCCS-UHFFFAOYSA-N    		 O=C(Nc1nc(C)cc(OC)n1)NS(=O)(=O)c1ccccc1O
    CCCl; Cc1cc(nc(n1)NC(=O)NS(=O)(=O)c2cccc
    c2OCCCl)OC; COc1cc(C)nc(NC(=O)N[S](=O)(=
    O)c2ccccc2OCCCl)n1    		 2-(2-chloroethoxy)-N-[(4-methoxy-6-methylpyrimidin-2-yl)carbamoyl]benzene-1-sulfonamide
    12928 A1AUQ 1 C23 H29 N7 O4 S2 InChI=1S/C23H29N7O4S2/c24
    -36(33,34)22-20(35(31,32)
    18-9-13-26-14-10-18)6-5-1
    9(21(22)23-27-29-30-28-23
    )17-3-1-15(2-4-17)16-7-11
    -25-12-8-16/h1-6,16,18,25
    -26H,7-14H2,(H2,24,33,34)
    (H,27,28,29,30);
    MMQDOCFJJIBSMW-UHFFFAOYSA-N    		 O=S(=O)(c1ccc(c(c1S(N)(=O)=O)c1nnn[NH]1)
    c1ccc(cc1)C1CCNCC1)C1CCNCC1; N[S](=O)(=O
    )c1c(ccc(c2ccc(cc2)C3CCNCC3)c1c4[nH]nnn4
    )[S](=O)(=O)C5CCNCC5; c1cc(ccc1c2ccc(c(c
    2c3[nH]nnn3)S(=O)(=O)N)S(=O)(=O)C4CCNCC4
    )C5CCNCC5    		 (2M)-4-(piperidine-4-sulfonyl)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide
    12929 A1AUT 2 C14 H10 Cl2 N2 O3 S2 InChI=1S/C14H10Cl2N2O3S2/
    c1-7-17-11-5-9(16)10(6-12
    (11)22-7)18-23(20,21)13-4
    -2-3-8(15)14(13)19/h2-6,1
    8-19H,1H3;
    DGNXLFRZMYASGW-UHFFFAOYSA-N    		 Clc1cccc(c1O)S(=O)(=O)Nc1cc2sc(C)nc2cc1C
    l; Cc1nc2cc(c(cc2s1)NS(=O)(=O)c3cccc(c3O
    )Cl)Cl; Cc1sc2cc(N[S](=O)(=O)c3cccc(Cl)c
    3O)c(Cl)cc2n1    		 3-chloro-N-(5-chloro-2-methyl-1,3-benzothiazol-6-yl)-2-hydroxybenzene-1-sulfonamide
    12930 A1AUU 2 C19 H22 F N3 O2 InChI=1S/C19H22FN3O2/c20-
    14-1-2-17-15(10-14)16(11-
    22-17)12-4-7-23(8-5-12)19
    (25)13-3-6-21-18(24)9-13/
    h1-2,10-13,22H,3-9H2,(H,2
    1,24)/t13-/m1/s1;
    QDBIALQKWZMDJW-CYBMUJFWSA-N    		 Fc1ccc2[nH]cc(C3CCN(CC3)C(=O)[CH]4CCNC(=
    O)C4)c2c1; c1cc2c(cc1F)c(c[nH]2)C3CCN(CC
    3)C(=O)C4CCNC(=O)C4; c1cc2c(cc1F)c(c[nH]
    2)C3CCN(CC3)C(=O)[C@@H]4CCNC(=O)C4; O=C(
    C1CC(=O)NCC1)N1CCC(CC1)c1c[NH]c2ccc(F)cc
    12; Fc1ccc2[nH]cc(C3CCN(CC3)C(=O)[C@@H]4
    CCNC(=O)C4)c2c1    		 (4R)-4-[4-(5-fluoro-1H-indol-3-yl)piperidine-1-carbonyl]piperidin-2-one
    12931 A1AUX 2 C20 H16 F2 N4 O3 InChI=1S/C20H16F2N4O3/c21
    -13-6-2-1-5-11(13)17-9-16
    (20(28)29)24-18-12(10-23-
    26(17)18)19(27)25-15-8-4-
    3-7-14(15)22/h1-8,10,16-1
    7,24H,9H2,(H,25,27)(H,28,
    29)/t16-,17+/m1/s1;
    RVBNUMVALXTMOF-SJORKVTESA-N    		 OC(=O)[C@H]1C[C@H](n2ncc(C(=O)Nc3ccccc3F
    )c2N1)c4ccccc4F; OC(=O)[CH]1C[CH](n2ncc(
    C(=O)Nc3ccccc3F)c2N1)c4ccccc4F; c1ccc(c(
    c1)C2CC(Nc3n2ncc3C(=O)Nc4ccccc4F)C(=O)O)
    F; Fc1ccccc1NC(=O)c1cnn2C(CC(Nc12)C(=O)O
    )c1ccccc1F; c1ccc(c(c1)[C@@H]2C[C@@H](Nc
    3n2ncc3C(=O)Nc4ccccc4F)C(=O)O)F    		 (5R,7S,8R)-7-(2-fluorophenyl)-3-[(2-fluorophenyl)carbamoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-5-carboxylic acid
    12932 A1AUY 4 C16 H15 F2 N5 InChI=1S/C16H15F2N5/c17-1
    6(18)5-2-11(3-6-16)12-10-
    21-23-9-4-13(22-15(12)23)
    14-19-7-1-8-20-14/h1,4,7-
    11H,2-3,5-6H2;
    JUZDGDKKUQHOGA-UHFFFAOYSA-N    		 c1cnc(nc1)c2ccn3c(n2)c(cn3)C4CCC(CC4)(F)
    F; FC1(F)CCC(CC1)c1cnn2ccc(nc12)c1ncccn1
    ; FC1(F)CCC(CC1)c2cnn3ccc(nc23)c4ncccn4    		 (8S)-3-(4,4-difluorocyclohexyl)-5-(pyrimidin-2-yl)pyrazolo[1,5-a]pyrimidine
    12933 A1AUZ 2 C12 H9 Cl N4 O4 S2 InChI=1S/C12H9ClN4O4S2/c1
    -6-10(12(18)15-21-6)23(19
    ,20)16-8-4-2-3-7(5-8)9-11
    (13)22-17-14-9/h2-5,16H,1
    H3,(H,15,18);
    DQBOCBWXJZVOII-UHFFFAOYSA-N    		 CC1=C(C(=O)NO1)[S](=O)(=O)Nc2cccc(c2)c3n
    nsc3Cl; CC=1ONC(=O)C=1S(=O)(=O)Nc1cccc(c
    1)c1nnsc1Cl; CC1=C(C(=O)NO1)S(=O)(=O)Nc2
    cccc(c2)c3c(snn3)Cl    		 N-[(3M)-3-(5-chloro-1,2,3-thiadiazol-4-yl)phenyl]-5-methyl-3-oxo-2,3-dihydro-1,2-oxazole-4-sulfonamide
    12934 A1AV0 1 C20 H20 Cl F3 N4 O3 S InChI=1S/C20H20ClF3N4O3S/
    c1-13(29)28-5-4-14-10-16(
    2-3-17(14)28)32(30,31)27-
    8-6-26(7-9-27)19-12-15(20
    (22,23)24)11-18(21)25-19/
    h2-3,10-12H,4-9H2,1H3;
    XUVPJMIGLMALBU-UHFFFAOYSA-N    		 CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC
    3)c4cc(cc(Cl)n4)C(F)(F)F; O=S(=O)(c1cc2C
    CN(C(C)=O)c2cc1)N1CCN(CC1)c1cc(cc(Cl)n1)
    C(F)(F)F; CC(=O)N1CCc2c1ccc(c2)S(=O)(=O)
    N3CCN(CC3)c4cc(cc(n4)Cl)C(F)(F)F    		 1-(5-{4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indol-1-yl)ethan-1-one
    12935 A1AV2 5 C25 H24 Cl2 N6 O3 S InChI=1S/C25H24Cl2N6O3S/c
    1-15(23-19(26)9-28-10-20(
    23)27)36-17-4-5-21-18(7-1
    7)24(31-30-21)16-3-6-22(2
    9-8-16)32-11-25(12-32)13-
    33(14-25)37(2,34)35/h3-10
    ,15H,11-14H2,1-2H3,(H,30,
    31)/t15-/m1/s1;
    JOAFWIHZEBKYQK-OAHLLOKOSA-N    		 CS(=O)(=O)N1CC2(CN(C2)c2ccc(cn2)c2n[NH]c
    3ccc(cc32)OC(C)c2c(Cl)cncc2Cl)C1; C[C@@H
    ](Oc1ccc2[nH]nc(c3ccc(nc3)N4CC5(C4)CN(C5
    )[S](C)(=O)=O)c2c1)c6c(Cl)cncc6Cl; C[C@H
    ](c1c(cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)c4
    ccc(nc4)N5CC6(C5)CN(C6)S(=O)(=O)C; C[CH]
    (Oc1ccc2[nH]nc(c3ccc(nc3)N4CC5(C4)CN(C5)
    [S](C)(=O)=O)c2c1)c6c(Cl)cncc6Cl; CC(c1c
    (cncc1Cl)Cl)Oc2ccc3c(c2)c(n[nH]3)c4ccc(n
    c4)N5CC6(C5)CN(C6)S(=O)(=O)C    		 (3P)-5-[(1R)-1-(3,5-dichloropyridin-4-yl)ethoxy]-3-{6-[6-(methanesulfonyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyridin-3-yl}-1H-indazole
    12936 A1AV3 1 C23 H28 N4 O4 InChI=1S/C23H28N4O4/c1-14
    (2)10-19(27-23(31)20-12-1
    5-6-3-4-8-18(15)26-20)22(
    30)25-17(13-28)11-16-7-5-
    9-24-21(16)29/h3-9,12,14,
    17,19,26,28H,10-11,13H2,1
    -2H3,(H,24,29)(H,25,30)(H
    ,27,31)/t17-,19-/m0/s1;
    QGBHNSLEOAYSRW-HKUYNNGSSA-N    		 CC(C)CC(C(=O)NC(CC1=CC=CNC1=O)CO)NC(=O)c
    2cc3ccccc3[nH]2; CC(C)C[CH](NC(=O)c1[nH]
    c2ccccc2c1)C(=O)N[CH](CO)CC3=CC=CNC3=O;
    O=C1NC=CC=C1CC(CO)NC(=O)C(CC(C)C)NC(=O)c
    1cc2ccccc2[NH]1; CC(C)C[C@H](NC(=O)c1[nH
    ]c2ccccc2c1)C(=O)N[C@H](CO)CC3=CC=CNC3=O
    ; CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CNC1=
    O)CO)NC(=O)c2cc3ccccc3[nH]2    		 N-[(2S)-1-{[(2S)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide
    12937 A1AV4 1 C19 H23 Cl N5 O InChI=1S/C19H22ClN5O/c1-2
    3-10-15(9-21-23)25-19-7-1
    7(18(20)6-14(19)8-22-25)1
    3-2-4-24(5-3-13)16-11-26-
    12-16/h6-10,13,16H,2-5,11
    -12H2,1H3/p+1;
    QNTMOHJVKJNXDF-UHFFFAOYSA-O    		 Cn1cc(cn1)n2c3cc(c(cc3cn2)Cl)C4CC[NH+](C
    C4)C5COC5; Cn1cc(cn1)n1ncc2cc(Cl)c(cc12)
    C1CC[NH+](CC1)C1COC1; Cn1cc(cn1)n2ncc3cc
    (Cl)c(cc23)C4CC[NH+](CC4)C5COC5    		 (1S,4r)-4-[(1P)-5-chloro-1-(1-methyl-1H-pyrazol-4-yl)-1H-indazol-6-yl]-1-(oxetan-3-yl)piperidin-1-ium
    12938 A1AV5 2 C22 H28 N4 O5 InChI=1S/C22H28N4O5/c1-13
    (2)7-18(21(28)24-14(10-27
    )8-15-11-31-12-23-15)26-2
    2(29)19-9-16-17(25-19)5-4
    -6-20(16)30-3/h4-6,9,11-1
    4,18,25,27H,7-8,10H2,1-3H
    3,(H,24,28)(H,26,29)/t14-
    ,18-/m0/s1;
    JODVTPBBFRHZCY-KSSFIOAISA-N    		 CC(C)C[C@@H](C(=O)N[C@@H](Cc1cocn1)CO)NC
    (=O)c2cc3c([nH]2)cccc3OC; COc1cccc2[nH]c
    (cc12)C(=O)N[CH](CC(C)C)C(=O)N[CH](CO)Cc
    3cocn3; COc1cccc2[NH]c(cc12)C(=O)NC(CC(C
    )C)C(=O)NC(Cc1cocn1)CO; COc1cccc2[nH]c(c
    c12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C
    c3cocn3; CC(C)CC(C(=O)NC(Cc1cocn1)CO)NC(
    =O)c2cc3c([nH]2)cccc3OC    		 N-[(2S)-1-{[(2S)-1-hydroxy-3-(1,3-oxazol-4-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
    12939 A1AV6 1 C16 H21 N3 O3 InChI=1S/C16H21N3O3/c1-9(
    2)7-12(15(17)20)19-16(21)
    13-8-10-11(18-13)5-4-6-14
    (10)22-3/h4-6,8-9,12,18H,
    7H2,1-3H3,(H2,17,20)(H,19
    ,21)/t12-/m0/s1;
    ITEMZIMXDSGBIL-LBPRGKRZSA-N    		 NC(=O)C(CC(C)C)NC(=O)c1cc2c(cccc2OC)[NH]
    1; CC(C)CC(C(=O)N)NC(=O)c1cc2c([nH]1)ccc
    c2OC; COc1cccc2[nH]c(cc12)C(=O)N[C@@H](C
    C(C)C)C(N)=O; CC(C)C[C@@H](C(=O)N)NC(=O)
    c1cc2c([nH]1)cccc2OC; COc1cccc2[nH]c(cc1
    2)C(=O)N[CH](CC(C)C)C(N)=O    		 N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
    12940 A1AV7 1 C24 H30 N4 O5 InChI=1S/C24H30N4O5/c1-14
    (2)10-19(23(31)26-16(13-2
    9)11-15-6-5-9-25-22(15)30
    )28-24(32)20-12-17-18(27-
    20)7-4-8-21(17)33-3/h4-9,
    12,14,16,19,27,29H,10-11,
    13H2,1-3H3,(H,25,30)(H,26
    ,31)(H,28,32)/t16-,19-/m0
    /s1;
    HCSRNUQFJDTQOI-LPHOPBHVSA-N    		 COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)
    C(=O)N[C@H](CO)CC3=CC=CNC3=O; O=C1NC=CC=
    C1CC(CO)NC(=O)C(CC(C)C)NC(=O)c1cc2c(OC)c
    ccc2[NH]1; COc1cccc2[nH]c(cc12)C(=O)N[CH
    ](CC(C)C)C(=O)N[CH](CO)CC3=CC=CNC3=O; CC
    (C)C[C@@H](C(=O)N[C@@H](CC1=CC=CNC1=O)CO
    )NC(=O)c2cc3c([nH]2)cccc3OC; CC(C)CC(C(=
    O)NC(CC1=CC=CNC1=O)CO)NC(=O)c2cc3c([nH]2
    )cccc3OC    		 N-[(2S)-1-{[(2S)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
    12941 A1AV8 1 C5 H9 N O2 InChI=1S/C5H9NO2/c1-2-3-6
    -4-5(7)8/h2,6H,1,3-4H2,(H
    ,7,8);
    YVWGGGZYGSZDKW-UHFFFAOYSA-N    		 C=CCNCC(=O)O; OC(=O)CNCC=C N-(prop-2-en-1-yl)glycine;
    N-allylglycine
    12942 A1AVC 5 C31 H48 O2 InChI=1S/C31H48O2/c1-22(2
    )12-9-13-23(3)14-10-15-24
    (4)16-11-17-25(5)20-21-27
    -26(6)30(32)28-18-7-8-19-
    29(28)31(27)33/h7-8,18-20
    ,22-24,32-33H,9-17,21H2,1
    -6H3/b25-20+/t23-,24-/m1/
    s1;
    BUFJIHPUGZHTHL-NKFFZRIASA-N    		 CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(/C)=C/
    Cc1c(C)c(O)c2ccccc2c1O; CC(C)CCC[CH](C)C
    CC[CH](C)CCCC(C)=CCc1c(C)c(O)c2ccccc2c1O
    ; Cc1c(c(c2ccccc2c1O)O)C/C=C(\C)/CCC[C@H
    ](C)CCC[C@H](C)CCCC(C)C; Cc1c(c(c2ccccc2
    c1O)O)CC=C(C)CCCC(C)CCCC(C)CCCC(C)C; CC(
    C)CCCC(C)CCCC(C)CCCC(\C)=C\Cc1c(C)c(O)c2
    ccccc2c1O    		 vitamin K1 hydroquinone;
    2-methyl-3-[(2E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-yl]naphthalene-1,4-diol
    12943 A1AVE 2 C27 H37 F N6 O2 InChI=1S/C27H37FN6O2/c1-5
    -34(19(2)3)25(35)21-14-20
    (28)6-7-22(21)36-24-23(29
    -18-30-31-24)33-16-27(17-
    33)10-12-32(13-11-27)15-2
    6(4)8-9-26/h6-7,14,18-19H
    ,5,8-13,15-17H2,1-4H3;
    YMBLOJOTVSUYOD-UHFFFAOYSA-N    		 CC(C)N(CC)C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2
    (CCN(CC2)CC2(C)CC2)C1; CCN(C(C)C)C(=O)c1
    cc(F)ccc1Oc2nncnc2N3CC4(CCN(CC4)CC5(C)CC
    5)C3; CCN(C(C)C)C(=O)c1cc(ccc1Oc2c(ncnn2
    )N3CC4(C3)CCN(CC4)CC5(CC5)C)F    		 N-ethyl-5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]-N-(propan-2-yl)benzamide
    12944 A1AVF 2 C27 H33 F N6 O2 InChI=1S/C27H33FN6O2/c1-2
    6(4-5-26)14-32-8-6-27(7-9
    -32)15-33(16-27)24-25(31-
    30-17-29-24)36-22-3-2-20(
    28)10-19(22)13-34-21-11-1
    8(21)12-23(34)35/h2-3,10,
    17-18,21H,4-9,11-16H2,1H3
    /t18-,21-/m1/s1;
    LRPNEYBAGFSHDQ-WIYYLYMNSA-N    		 CC1(CC1)CN2CCC3(CC2)CN(C3)c4c(nncn4)Oc5c
    cc(cc5CN6C7CC7CC6=O)F; CC1(CC1)CN2CCC3(C
    C2)CN(C3)c4c(nncn4)Oc5ccc(cc5CN6[C@@H]7C
    [C@@H]7CC6=O)F; CC1(CC1)CN2CCC3(CC2)CN(C
    3)c4ncnnc4Oc5ccc(F)cc5CN6[CH]7C[CH]7CC6=
    O; CC1(CC1)CN2CCC3(CC2)CN(C3)c4ncnnc4Oc5
    ccc(F)cc5CN6[C@@H]7C[C@@H]7CC6=O; O=C1CC
    2CC2N1Cc1cc(F)ccc1Oc1nncnc1N1CC2(CCN(CC2
    )CC2(C)CC2)C1    		 (1R,5R)-2-({5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]phenyl}methyl)-2-azabicyclo[3.1.0]hexan-3-one
    12945 A1AVG 2 C28 H35 F N6 O3 InChI=1S/C28H35FN6O3/c1-2
    7(6-7-27)15-33-10-8-28(9-
    11-33)16-34(17-28)24-25(3
    2-31-18-30-24)38-23-5-2-1
    9(29)12-22(23)26(36)35-20
    -3-4-21(35)14-37-13-20/h2
    ,5,12,18,20-21H,3-4,6-11,
    13-17H2,1H3/t20-,21+;
    DBKDYJJSZDWBCU-OYRHEFFESA-N    		 CC1(CC1)CN2CCC3(CC2)CN(C3)c4ncnnc4Oc5ccc
    (F)cc5C(=O)N6[C@H]7CC[C@@H]6COC7; CC1(CC
    1)CN2CCC3(CC2)CN(C3)c4c(nncn4)Oc5ccc(cc5
    C(=O)N6[C@@H]7CC[C@H]6COC7)F; CC1(CC1)CN
    2CCC3(CC2)CN(C3)c4ncnnc4Oc5ccc(F)cc5C(=O
    )N6[CH]7CC[CH]6COC7; CC1(CC1)CN1CCC2(CC1
    )CN(C2)c1ncnnc1Oc1ccc(F)cc1C(=O)N1C2CCC1
    COC2; CC1(CC1)CN2CCC3(CC2)CN(C3)c4c(nncn
    4)Oc5ccc(cc5C(=O)N6C7CCC6COC7)F    		 {5-fluoro-2-[(5-{7-[(1-methylcyclopropyl)methyl]-2,7-diazaspiro[3.5]nonan-2-yl}-1,2,4-triazin-6-yl)oxy]phenyl}[(1R,5S)-3-oxa-8-azabicyclo[3.2.1]octan-8-yl]methanone
    12946 A1AVK 6 C22 H23 Cl F N3 O2 InChI=1S/C22H23ClFN3O2/c1
    -13(2)12-27(22(29)26-15-8
    -9-20(24)19(23)10-15)14(3
    )18-11-25-21(28)17-7-5-4-
    6-16(17)18/h4-11,13-14H,1
    2H2,1-3H3,(H,25,28)(H,26,
    29)/t14-/m1/s1;
    GKFLVTCVDVUITL-CQSZACIVSA-N    		 C[C@H](C1=CNC(=O)c2c1cccc2)N(CC(C)C)C(=O
    )Nc3ccc(c(c3)Cl)F; Fc1ccc(cc1Cl)NC(=O)N(
    CC(C)C)C(C)C1=CNC(=O)c2ccccc12; CC(C)CN(
    C(C)C1=CNC(=O)c2c1cccc2)C(=O)Nc3ccc(c(c3
    )Cl)F; CC(C)CN([C@H](C)C1=CNC(=O)c2ccccc
    12)C(=O)Nc3ccc(F)c(Cl)c3; CC(C)CN([CH](C
    )C1=CNC(=O)c2ccccc12)C(=O)Nc3ccc(F)c(Cl)
    c3    		 N'-(3-chloro-4-fluorophenyl)-N-(2-methylpropyl)-N-[(1R)-1-(1-oxo-1,2-dihydroisoquinolin-4-yl)ethyl]urea
    12947 A1AVM 3 C9 H11 N O S InChI=1S/C9H11NOS/c10-5-7
    -1-3-8(4-2-7)9(11)6-12/h1
    -4,12H,5-6,10H2;
    RSELOZFHABFVKC-UHFFFAOYSA-N    		 NCc1ccc(cc1)C(=O)CS; c1cc(ccc1CN)C(=O)CS 1-[4-(aminomethyl)phenyl]-2-sulfanylethan-1-one
    12948 A1AVN 1 C10 H13 N O S InChI=1S/C10H13NOS/c11-5-
    4-8-2-1-3-9(6-8)10(12)7-1
    3/h1-3,6,13H,4-5,7,11H2;
    YLYPEWQEFJSWJB-UHFFFAOYSA-N    		 NCCc1cccc(c1)C(=O)CS; c1cc(cc(c1)C(=O)CS
    )CCN    		 1-[3-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one
    12949 A1AVP 1 C11 H15 N O S InChI=1S/C11H15NOS/c12-7-
    1-2-9-3-5-10(6-4-9)11(13)
    8-14/h3-6,14H,1-2,7-8,12H
    2;
    OZSHBNBXWNRHLO-UHFFFAOYSA-N    		 c1cc(ccc1CCCN)C(=O)CS; NCCCc1ccc(cc1)C(=
    O)CS; SCC(=O)c1ccc(CCCN)cc1    		 1-[4-(3-aminopropyl)phenyl]-2-sulfanylethan-1-one
    12950 A1AVQ 1 C10 H13 N O S InChI=1S/C10H13NOS/c11-6-
    5-8-1-3-9(4-2-8)10(12)7-1
    3/h1-4,13H,5-7,11H2;
    NYLZSDYWRQULOF-UHFFFAOYSA-N    		 c1cc(ccc1CCN)C(=O)CS; NCCc1ccc(cc1)C(=O)
    CS    		 1-[4-(2-aminoethyl)phenyl]-2-sulfanylethan-1-one
    12951 A1AVR 1 C9 H11 N O S InChI=1S/C9H11NOS/c10-5-7
    -2-1-3-8(4-7)9(11)6-12/h1
    -4,12H,5-6,10H2;
    YLFKZKMYAGKUCQ-UHFFFAOYSA-N    		 NCc1cccc(c1)C(=O)CS; c1cc(cc(c1)C(=O)CS)
    CN    		 1-[3-(aminomethyl)phenyl]-2-sulfanylethan-1-one
    12952 A1AVU 0 C5 H10 F N O2 InChI=1S/C5H10FNO2/c1-3(2
    -6)4(7)5(8)9/h3-4H,2,7H2,
    1H3,(H,8,9)/t3-,4+/m1/s1;
    ZNUPMBDTGNNZMF-DMTCNVIQSA-N    		 CC(CF)C(N)C(=O)O; CC(CF)C(C(=O)O)N; C[C@
    H](CF)[C@@H](C(=O)O)N; C[CH](CF)[CH](N)C
    (O)=O; C[C@H](CF)[C@H](N)C(O)=O    		 (3S)-4-fluoro-L-valine
    12953 A1AVW 1 C25 H25 Cl F3 N5 O5 S2 InChI=1S/C25H25ClF3N5O5S2
    /c1-32(40(2,36)37)21-6-4-
    3-5-20(21)24(35)30-18-7-9
    -19(10-8-18)41(38,39)34-1
    3-11-33(12-14-34)23-16-17
    (25(27,28)29)15-22(26)31-
    23/h3-10,15-16H,11-14H2,1
    -2H3,(H,30,35);
    PUPVGVXYYARGHV-UHFFFAOYSA-N    		 O=S(=O)(c1ccc(NC(=O)c2ccccc2N(C)S(C)(=O)
    =O)cc1)N1CCN(CC1)c1cc(cc(Cl)n1)C(F)(F)F;
    CN(c1ccccc1C(=O)Nc2ccc(cc2)S(=O)(=O)N3C
    CN(CC3)c4cc(cc(n4)Cl)C(F)(F)F)S(=O)(=O)C
    ; CN(c1ccccc1C(=O)Nc2ccc(cc2)[S](=O)(=O)
    N3CCN(CC3)c4cc(cc(Cl)n4)C(F)(F)F)[S](C)(
    =O)=O    		 N-(4-{4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}phenyl)-2-[(methanesulfonyl)(methyl)amino]benzamide
    12954 A1AVX 1 C27 H27 Cl F3 N5 O5 S2 InChI=1S/C27H27ClF3N5O5S2
    /c1-33(42(2,38)39)23-6-4-
    3-5-21(23)26(37)36-10-9-1
    8-15-20(7-8-22(18)36)43(4
    0,41)35-13-11-34(12-14-35
    )25-17-19(27(29,30)31)16-
    24(28)32-25/h3-8,15-17H,9
    -14H2,1-2H3;
    BHCIQFNNIMCVKI-UHFFFAOYSA-N    		 CN(c1ccccc1C(=O)N2CCc3cc(ccc23)[S](=O)(=
    O)N4CCN(CC4)c5cc(cc(Cl)n5)C(F)(F)F)[S](C
    )(=O)=O; CN(c1ccccc1C(=O)N2CCc3c2ccc(c3)
    S(=O)(=O)N4CCN(CC4)c5cc(cc(n5)Cl)C(F)(F)
    F)S(=O)(=O)C; O=S(=O)(c1cc2CCN(C(=O)c3cc
    ccc3N(C)S(C)(=O)=O)c2cc1)N1CCN(CC1)c1cc(
    cc(Cl)n1)C(F)(F)F    		 N-[2-(5-{4-[6-chloro-4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indole-1-carbonyl)phenyl]-N-methylmethanesulfonamide
    12955 A1AVY 1 C20 H21 F3 N4 O3 S InChI=1S/C20H21F3N4O3S/c1
    -14(28)27-8-7-15-13-16(5-
    6-17(15)27)31(29,30)26-11
    -9-25(10-12-26)19-4-2-3-1
    8(24-19)20(21,22)23/h2-6,
    13H,7-12H2,1H3;
    LPPSOZAQNMLFLJ-UHFFFAOYSA-N    		 CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC
    3)c4cccc(n4)C(F)(F)F; CC(=O)N1CCc2c1ccc(
    c2)S(=O)(=O)N3CCN(CC3)c4cccc(n4)C(F)(F)F
    ; O=S(=O)(c1cc2CCN(C(C)=O)c2cc1)N1CCN(CC
    1)c1cccc(n1)C(F)(F)F    		 1-(5-{4-[6-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indol-1-yl)ethan-1-one
    12956 A1AVZ 1 C20 H21 F3 N4 O3 S InChI=1S/C20H21F3N4O3S/c1
    -14(28)27-7-5-15-12-17(2-
    3-18(15)27)31(29,30)26-10
    -8-25(9-11-26)19-13-16(4-
    6-24-19)20(21,22)23/h2-4,
    6,12-13H,5,7-11H2,1H3;
    LBWCXUCUAQGUSG-UHFFFAOYSA-N    		 O=S(=O)(c1cc2CCN(C(C)=O)c2cc1)N1CCN(CC1)
    c1cc(ccn1)C(F)(F)F; CC(=O)N1CCc2c1ccc(c2
    )S(=O)(=O)N3CCN(CC3)c4cc(ccn4)C(F)(F)F;
    CC(=O)N1CCc2cc(ccc12)[S](=O)(=O)N3CCN(CC
    3)c4cc(ccn4)C(F)(F)F    		 1-(5-{4-[4-(trifluoromethyl)pyridin-2-yl]piperazine-1-sulfonyl}-2,3-dihydro-1H-indol-1-yl)ethan-1-one
    12957 A1AWA 2 C24 H30 N4 O4 InChI=1S/C24H30N4O4/c1-15
    (2)10-20(23(30)26-17(14-2
    9)11-16-6-5-9-25-13-16)28
    -24(31)21-12-18-19(27-21)
    7-4-8-22(18)32-3/h4-9,12-
    13,15,17,20,27,29H,10-11,
    14H2,1-3H3,(H,26,30)(H,28
    ,31)/t17-,20-/m0/s1;
    NWPCWGMKYVMQIN-PXNSSMCTSA-N    		 COc1cccc2[nH]c(cc12)C(=O)N[CH](CC(C)C)C(
    =O)N[CH](CO)Cc3cccnc3; COc1cccc2[nH]c(cc
    12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)Cc
    3cccnc3; CC(C)C[C@@H](C(=O)N[C@@H](Cc1cc
    cnc1)CO)NC(=O)c2cc3c([nH]2)cccc3OC; CC(C
    )CC(C(=O)NC(Cc1cccnc1)CO)NC(=O)c2cc3c([n
    H]2)cccc3OC; OCC(Cc1cccnc1)NC(=O)C(CC(C)
    C)NC(=O)c1cc2c(cccc2OC)[NH]1    		 N-[(2S)-1-{[(2S)-1-hydroxy-3-(pyridin-3-yl)propan-2-yl]amino}-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
    12958 A1AWB 2 C26 H32 N4 O4 InChI=1S/C26H32N4O4/c31-1
    6-20(14-19-10-6-12-27-24(
    19)32)28-25(33)22(13-17-7
    -2-1-3-8-17)30-26(34)23-1
    5-18-9-4-5-11-21(18)29-23
    /h4-6,9-12,15,17,20,22,29
    ,31H,1-3,7-8,13-14,16H2,(
    H,27,32)(H,28,33)(H,30,34
    )/t20-,22-/m0/s1;
    BEPKWHDIWRTACY-UNMCSNQZSA-N    		 c1ccc2c(c1)cc([nH]2)C(=O)NC(CC3CCCCC3)C(
    =O)NC(CC4=CC=CNC4=O)CO; OC[CH](CC1=CC=CN
    C1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)c3[nH]c4
    ccccc4c3; O=C1NC=CC=C1CC(CO)NC(=O)C(CC1C
    CCCC1)NC(=O)c1cc2ccccc2[NH]1; c1ccc2c(c1
    )cc([nH]2)C(=O)N[C@@H](CC3CCCCC3)C(=O)N[
    C@@H](CC4=CC=CNC4=O)CO; OC[C@H](CC1=CC=C
    NC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)c3[nH]
    c4ccccc4c3    		 N-[(2S)-3-cyclohexyl-1-{[(2S)-1-hydroxy-3-(2-oxo-1,2-dihydropyridin-3-yl)propan-2-yl]amino}-1-oxopropan-2-yl]-1H-indole-2-carboxamide
    12959 A1AWE 2 C12 H13 N O6 S InChI=1S/C12H13NO6S/c1-8(
    20-3-2-17-6-14)9-4-11-12(
    19-7-18-11)5-10(9)13(15)1
    6/h4-6,8H,2-3,7H2,1H3/t8-
    /m1/s1;
    OAPSBASJSSKBSD-MRVPVSSYSA-N    		 CC(c1cc2c(cc1[N+](=O)[O-])OCO2)SCCOC=O;
    C[C@H](c1cc2c(cc1[N+](=O)[O-])OCO2)SCCOC
    =O; C[CH](SCCOC=O)c1cc2OCOc2cc1[N+]([O-]
    )=O; C[C@@H](SCCOC=O)c1cc2OCOc2cc1[N+]([
    O-])=O; CC(SCCOC=O)c1cc2OCOc2cc1[N+]([O-
    ])=O    		 2-{[(1R)-1-(6-nitro-2H-1,3-benzodioxol-5-yl)ethyl]sulfanyl}ethyl formate
    12960 A1AWF 2 C20 H36 O5 InChI=1S/C20H36O5/c1-7-17
    (22)12(2)8-9-18(23)13(3)1
    0-14(4)19(24)16(6)20(25)1
    5(5)11-21/h11-17,19,22,24
    H,7-10H2,1-6H3/t12-,13-,1
    4+,15+,16-,17-,19+/m1/s1;
    LWRZYDNPGZEYIZ-AEUCKGDRSA-N    		 CC[CH](O)[CH](C)CCC(=O)[CH](C)C[CH](C)[C
    H](O)[CH](C)C(=O)[CH](C)C=O; CCC(C(C)CCC
    (=O)C(C)CC(C)C(C(C)C(=O)C(C)C=O)O)O; CC(
    CC(C)C(=O)CCC(C)C(O)CC)C(O)C(C)C(=O)C(C)
    C=O; CC[C@H]([C@H](C)CCC(=O)[C@H](C)C[C@
    H](C)[C@@H]([C@@H](C)C(=O)[C@@H](C)C=O)O
    )O; CC[C@@H](O)[C@H](C)CCC(=O)[C@H](C)C[
    C@H](C)[C@H](O)[C@@H](C)C(=O)[C@@H](C)C=
    O    		 (2S,4R,5S,6S,8R,12R,13R)-5,13-dihydroxy-2,4,6,8,12-pentamethyl-3,9-dioxopentadecanal
    12961 A1AWR 4 C29 H34 Cl F4 N7 O2 InChI=1S/C29H34ClF4N7O2/c
    1-5-21(42)40-9-10-41(16(3
    )13-40)27-18-12-19(30)22(
    26-23(29(32,33)34)15(2)11
    -20(35)36-26)24(31)25(18)
    37-28(38-27)43-14-17-7-6-
    8-39(17)4/h11-12,16-17H,5
    -10,13-14H2,1-4H3,(H2,35,
    36)/t16-,17-/m0/s1;
    QEAJZIRHKLXVLR-IRXDYDNUSA-N    		 CN1CCCC1COc1nc2c(F)c(c3nc(N)cc(C)c3C(F)(
    F)F)c(Cl)cc2c(n1)N1CCN(CC1C)C(=O)CC; CCC
    (=O)N1CCN([CH](C)C1)c2nc(OC[CH]3CCCN3C)n
    c4c(F)c(c(Cl)cc24)c5nc(N)cc(C)c5C(F)(F)F
    ; CCC(=O)N1CCN(C(C1)C)c2c3cc(c(c(c3nc(n2
    )OCC4CCCN4C)F)c5c(c(cc(n5)N)C)C(F)(F)F)C
    l; CCC(=O)N1CCN([C@H](C1)C)c2c3cc(c(c(c3
    nc(n2)OC[C@@H]4CCCN4C)F)c5c(c(cc(n5)N)C)
    C(F)(F)F)Cl; CCC(=O)N1CCN([C@@H](C)C1)c2
    nc(OC[C@@H]3CCCN3C)nc4c(F)c(c(Cl)cc24)c5
    nc(N)cc(C)c5C(F)(F)F    		 1-{(3S)-4-[(7M)-7-[6-amino-4-methyl-3-(trifluoromethyl)pyridin-2-yl]-6-chloro-8-fluoro-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}quinazolin-4-yl]-3-methylpiperazin-1-yl}propan-1-one;
    divarasib, bound form
    12962 A1AWS 0 C12 H11 N3 O2 InChI=1S/C12H11N3O2/c13-5
    -7-2-1-3-10-11(7)8(6-15-1
    0)4-9(14)12(16)17/h1-3,6,
    9,15H,4,14H2,(H,16,17)/t9
    -/m0/s1;
    UOPSYGYZOBPCLD-VIFPVBQESA-N    		 O=C(O)C(N)Cc1c[NH]c2cccc(C#N)c21; N[CH](
    Cc1c[nH]c2cccc(C#N)c12)C(O)=O; N[C@@H](C
    c1c[nH]c2cccc(C#N)c12)C(O)=O; c1cc(c2c(c
    1)[nH]cc2C[C@@H](C(=O)O)N)C#N; c1cc(c2c(
    c1)[nH]cc2CC(C(=O)O)N)C#N    		 4-cyano-L-tryptophan
    12963 A1AWT 2 C17 H15 F3 N6 O2 InChI=1S/C17H15F3N6O2/c1-
    10(17(18,19)20)26-9-22-25
    -14(26)12-6-3-7-13(23-12)
    24-15(27)11-5-4-8-21-16(1
    1)28-2/h3-10H,1-2H3,(H,23
    ,24,27)/t10-/m0/s1;
    WLEICJLPZWEFTH-JTQLQIEISA-N    		 CC(C(F)(F)F)n1cnnc1c2cccc(n2)NC(=O)c3ccc
    nc3OC; C[C@@H](C(F)(F)F)n1cnnc1c2cccc(n2
    )NC(=O)c3cccnc3OC; FC(F)(F)C(C)n1cnnc1c1
    cccc(NC(=O)c2cccnc2OC)n1; COc1ncccc1C(=O
    )Nc2cccc(n2)c3nncn3[C@@H](C)C(F)(F)F; CO
    c1ncccc1C(=O)Nc2cccc(n2)c3nncn3[CH](C)C(
    F)(F)F    		 2-methoxy-N-(6-{4-[(2S)-1,1,1-trifluoropropan-2-yl]-4H-1,2,4-triazol-3-yl}pyridin-2-yl)pyridine-3-carboxamide
    12964 A1AWU 2 C20 H25 N10 O11 P InChI=1S/C20H25N10O11P/c2
    1-14-8-15(24-3-23-14)29(4
    -25-8)18-12(34)10(32)7(40
    -18)2-38-42(36,37)41-13-1
    1(33)6(1-31)39-19(13)30-5
    -26-9-16(30)27-20(22)28-1
    7(9)35/h3-7,10-13,18-19,3
    1-34H,1-2H2,(H,36,37)(H2,
    21,23,24)(H3,22,27,28,35);
    ZLNKIMYMVZHDPX-UHFFFAOYSA-N    		 NC1=Nc2n(cnc2C(=O)N1)[CH]3O[CH](CO)[CH](
    O)[CH]3O[P](O)(=O)OC[CH]4O[CH]([CH](O)[C
    H]4O)n5cnc6c(N)ncnc56; c1nc(c2c(n1)n(cn2
    )C3C(C(C(O3)COP(=O)(O)OC4C(C(OC4n5cnc6c5
    N=C(NC6=O)N)CO)O)O)O)N; NC1=Nc2n(cnc2C(=
    O)N1)[C@@H]3O[C@H](CO)[C@H](O)[C@H]3O[P]
    (O)(=O)OC[C@H]4O[C@@H]([C@H](O)[C@H]4O)n
    5cnc6c(N)ncnc56; NC1=Nc2c(ncn2C2OC(CO)C(
    O)C2OP(=O)(O)OCC2OC(n3cnc4c(N)ncnc43)C(O
    )C2O)C(=O)N1; c1nc(c2c(n1)n(cn2)[C@@H]3[
    C@@H]([C@H]([C@H](O3)COP(=O)(O)O[C@@H]4[
    C@H]([C@H](O[C@H]4n5cnc6c5N=C(NC6=O)N)CO
    )O)O)O)N    		 [(2~{R},3~{R},4~{R},5~{S})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl [(2~{R},3~{R},4~{S},5~{R})-2-(2-azanyl-6-oxidanylidene-1~{H}-purin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphate
    12965 A1AWV 2 C31 H33 F N6 O3 InChI=1S/C31H33FN6O3/c1-2
    0-5-8-24(9-6-20)38-29(17-
    28(36-38)31(2,3)4)35-30(4
    0)33-18-22-15-23(32)7-12-
    27(22)41-25-10-11-26-21(1
    6-25)19-34-37(26)13-14-39
    /h5-12,15-17,19,39H,13-14
    ,18H2,1-4H3,(H2,33,35,40);
    LNMRSSIMGCDUTP-UHFFFAOYSA-N    		 OCCn1ncc2cc(ccc21)Oc1ccc(F)cc1CNC(=O)Nc1
    cc(nn1c1ccc(C)cc1)C(C)(C)C; Cc1ccc(cc1)n
    2c(cc(n2)C(C)(C)C)NC(=O)NCc3cc(ccc3Oc4cc
    c5c(c4)cnn5CCO)F; Cc1ccc(cc1)n2nc(cc2NC(
    =O)NCc3cc(F)ccc3Oc4ccc5n(CCO)ncc5c4)C(C)
    (C)C    		 Pexmetinib;
    N-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-N'-[(5-fluoro-2-{[1-(2-hydroxyethyl)-1H-indazol-5-yl]oxy}phenyl)methyl]urea
    12966 A1AWZ 1 C29 H24 F5 N5 O3 InChI=1S/C29H24F5N5O3/c1-
    27(2,40)20-13-23(36-26(24
    (20)31)16-6-8-19(30)9-7-1
    6)28(41,29(32,33)34)15-39
    -14-21(37-38-39)18-11-17-
    5-4-10-35-25(17)22(12-18)
    42-3/h4-14,40-41H,15H2,1-
    3H3/t28-/m0/s1;
    NMKUMDYBGSDRRI-NDEPHWFRSA-N    		 COc1cc(cc2cccnc12)c3cn(C[C](O)(c4cc(c(F)
    c(n4)c5ccc(F)cc5)C(C)(C)O)C(F)(F)F)nn3;
    CC(C)(c1cc(nc(c1F)c2ccc(cc2)F)[C@@](Cn3c
    c(nn3)c4cc5cccnc5c(c4)OC)(C(F)(F)F)O)O;
    CC(C)(c1cc(nc(c1F)c2ccc(cc2)F)C(Cn3cc(nn
    3)c4cc5cccnc5c(c4)OC)(C(F)(F)F)O)O; OC(C
    n1cc(nn1)c1cc2cccnc2c(OC)c1)(c1cc(c(F)c(
    n1)c1ccc(F)cc1)C(C)(C)O)C(F)(F)F; COc1cc
    (cc2cccnc12)c3cn(C[C@](O)(c4cc(c(F)c(n4)
    c5ccc(F)cc5)C(C)(C)O)C(F)(F)F)nn3    		 (2S)-1,1,1-trifluoro-2-[5-fluoro-6-(4-fluorophenyl)-4-(2-hydroxypropan-2-yl)pyridin-2-yl]-3-[(4M)-4-(8-methoxyquinolin-6-yl)-1H-1,2,3-triazol-1-yl]propan-2-ol;
    JNJ-2729
    12967 A1AY8 12 C31 H34 N6 O3 InChI=1S/C31H34N6O3/c1-35
    -12-14-36(15-13-35)26-9-1
    0-32-28(18-26)31(40)37-11
    -3-5-24(20-37)29(38)34-25
    -6-2-4-21(16-25)22-7-8-23
    -19-33-30(39)27(23)17-22/
    h2,4,6-10,16-18,24H,3,5,1
    1-15,19-20H2,1H3,(H,33,39
    )(H,34,38)/t24-/m0/s1;
    OYWGFOXQBJYTIR-DEOSSOPVSA-N    		 CN1CCN(CC1)c2ccnc(c2)C(=O)N3CCCC(C3)C(=O
    )Nc4cccc(c4)c5ccc6c(c5)C(=O)NC6; CN1CCN(
    CC1)c2ccnc(c2)C(=O)N3CCC[CH](C3)C(=O)Nc4
    cccc(c4)c5ccc6CNC(=O)c6c5; CN1CCN(CC1)c2
    ccnc(c2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4cccc
    (c4)c5ccc6c(c5)C(=O)NC6; CN1CCN(CC1)c2cc
    nc(c2)C(=O)N3CCC[C@@H](C3)C(=O)Nc4cccc(c
    4)c5ccc6CNC(=O)c6c5; CN1CCN(CC1)c1cc(ncc
    1)C(=O)N1CCCC(C1)C(=O)Nc1cc(ccc1)c1ccc2C
    NC(=O)c2c1    		 (3S)-1-[4-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]-N-[(3M)-3-(3-oxo-2,3-dihydro-1H-isoindol-5-yl)phenyl]piperidine-3-carboxamide
    12968 A1AZ1 3 C29 H32 N6 O InChI=1S/C29H32N6O/c1-20-
    8-9-22(35-14-12-33(2)13-1
    5-35)16-24(20)28(36)32-29
    (10-11-29)25-17-27(21-18-
    30-34(3)19-21)31-26-7-5-4
    -6-23(25)26/h4-9,16-19H,1
    0-15H2,1-3H3,(H,32,36);
    MMVYUHFDLZLNDJ-UHFFFAOYSA-N    		 Cc1ccc(cc1C(=O)NC2(CC2)c3cc(nc4c3cccc4)c
    5cnn(c5)C)N6CCN(CC6)C; CN1CCN(CC1)c2ccc(
    C)c(c2)C(=O)NC3(CC3)c4cc(nc5ccccc45)c6cn
    n(C)c6; Cn1cc(cn1)c1nc2ccccc2c(c1)C1(NC(
    =O)c2cc(ccc2C)N2CCN(C)CC2)CC1    		 2-methyl-5-(4-methylpiperazin-1-yl)-N-{1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]cyclopropyl}benzamide
    12969 A1AZ2 0 C7 H11 N3 O2 InChI=1S/C7H11N3O2/c1-10-
    4-9-3-5(10)2-6(8)7(11)12/
    h3-4,6H,2,8H2,1H3,(H,11,1
    2)/t6-/m1/s1;
    JDHILDINMRGULE-ZCFIWIBFSA-N    		 Cn1cncc1C[C@@H](N)C(O)=O; NC(Cc1cncn1C)C
    (=O)O; Cn1cncc1C[C@H](C(=O)O)N; Cn1cncc1
    CC(C(=O)O)N; Cn1cncc1C[CH](N)C(O)=O    		 3-methyl-D-histidine
    12970 A1AZ5 1 C27 H45 N7 O InChI=1S/C27H45N7O/c1-6-1
    4-25(35)30-22-15-16-24-23
    (21-22)26(28-17-10-7-8-12
    -19-33(2)3)32-27(31-24)29
    -18-11-9-13-20-34(4)5/h6,
    14-16,21H,7-13,17-20H2,1-
    5H3,(H,30,35)(H2,28,29,31
    ,32)/b14-6+;
    XCVDIAHHCKQHFZ-MKMNVTDBSA-N    		 CN(C)CCCCCCNc1nc(nc2ccc(cc21)NC(=O)\C=C\
    C)NCCCCCN(C)C; CC=CC(=O)Nc1ccc2c(c1)c(nc
    (n2)NCCCCCN(C)C)NCCCCCCN(C)C; C/C=C/C(=O
    )Nc1ccc2nc(NCCCCCN(C)C)nc(NCCCCCCN(C)C)c
    2c1; CC=CC(=O)Nc1ccc2nc(NCCCCCN(C)C)nc(N
    CCCCCCN(C)C)c2c1; C/C=C/C(=O)Nc1ccc2c(c1
    )c(nc(n2)NCCCCCN(C)C)NCCCCCCN(C)C    		 (2E)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide
    12971 A1AZ6 1 C29 H50 N8 O InChI=1S/C29H50N8O/c1-35(
    2)20-12-8-7-10-18-30-28-2
    5-23-24(32-27(38)15-14-22
    -37(5)6)16-17-26(25)33-29
    (34-28)31-19-11-9-13-21-3
    6(3)4/h14-17,23H,7-13,18-
    22H2,1-6H3,(H,32,38)(H2,3
    0,31,33,34)/b15-14+;
    YCBIMOYJAYMCOJ-CCEZHUSRSA-N    		 CN(C)CCCCCCNc1c2cc(ccc2nc(n1)NCCCCCN(C)C
    )NC(=O)C=CCN(C)C; CN(C)CCCCCCNc1c2cc(ccc
    2nc(n1)NCCCCCN(C)C)NC(=O)/C=C/CN(C)C; CN
    (C)CCCCCCNc1nc(NCCCCCN(C)C)nc2ccc(NC(=O)
    C=CCN(C)C)cc12; CN(C)CCCCCCNc1nc(NCCCCCN
    (C)C)nc2ccc(NC(=O)\C=C\CN(C)C)cc12; CN(C
    )C\C=C\C(=O)Nc1cc2c(cc1)nc(NCCCCCN(C)C)n
    c2NCCCCCCN(C)C    		 (2E)-4-(dimethylamino)-N-(4-{[6-(dimethylamino)hexyl]amino}-2-{[5-(dimethylamino)pentyl]amino}quinazolin-6-yl)but-2-enamide
    12972 A1AZ7 2 C47 H75 N O17 InChI=1S/C47H75NO17/c1-27
    -17-15-13-11-9-7-5-6-8-10
    -12-14-16-18-34(64-46-44(
    58)41(48)43(57)30(4)63-46
    )24-38-40(45(59)60)37(54)
    26-47(61,65-38)25-36(53)3
    5(52)20-19-31(49)21-32(50
    )22-33(51)23-39(55)62-29(
    3)28(2)42(27)56/h5-6,8,10
    -18,27-38,40-44,46,49-54,
    56-58,61H,7,9,19-26,48H2,
    1-4H3,(H,59,60)/b6-5+,10-
    8+,13-11+,14-12+,17-15+,1
    8-16+/t27-,28-,29-,30+,31
    +,32+,33+,34-,35+,36+,37-
    ,38-,40+,41-,42+,43+,44-,
    46-,47+/m0/s1;
    VQOXZBDYSJBXMA-NQTDYLQESA-N    		 C[C@H]1/C=C/C=C/CC/C=C/C=C/C=C/C=C/[C@@H
    ](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H]([
    C@@H](CC[C@H](C[C@H](C[C@H](CC(=O)O[C@H]
    ([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)
    O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O
    )N)O; CC1C=CC=CCCC=CC=CC=CC=CC(CC2C(C(CC
    (O2)(CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O
    )O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)
    O; C[CH]1OC(=O)C[CH](O)C[CH](O)C[CH](O)C
    C[CH](O)[CH](O)C[C]2(O)C[CH](O)[CH]([CH]
    (C[CH](O[CH]3O[CH](C)[CH](O)[CH](N)[CH]3
    O)C=CC=CC=CC=CCCC=CC=C[CH](C)[CH](O)[CH]
    1C)O2)C(O)=O; C[C@@H]1OC(=O)C[C@H](O)C[C
    @H](O)C[C@H](O)CC[C@@H](O)[C@H](O)C[C@]2
    (O)C[C@H](O)[C@H]([C@H](C[C@@H](O[C@@H]3
    O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)\C=C\
    C=C\C=C\C=C\CC\C=C\C=C\[C@H](C)[C@@H](O)
    [C@H]1C)O2)C(O)=O; O=C(O)C1C(O)CC2(O)CC(
    O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C(O
    )C(C)C=CC=CCCC=CC=CC=CC=CC(OC3OC(C)C(O)C
    (N)C3O)CC1O2    		 Nystatin;
    (1S,3R,4R,7R,9R,11R,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-amino-3,6-dideoxy-beta-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
    12973 A1AZ8 1 C20 H22 F3 N5 O4 InChI=1S/C20H22F3N5O4/c1-
    3-28-17-12(4-6-27(19(17)2
    9)13-5-7-31-10-15(13)30-2
    )16(26-28)11-8-14(18(24)2
    5-9-11)32-20(21,22)23/h4,
    6,8-9,13,15H,3,5,7,10H2,1
    -2H3,(H2,24,25)/t13-,15+/
    m1/s1;
    NPKZOAIFPSVVPH-HIFRSBDPSA-N    		 CCn1nc(c2cnc(N)c(OC(F)(F)F)c2)c3C=CN([CH
    ]4CCOC[CH]4OC)C(=O)c13; CCn1nc(c2cnc(N)c
    (OC(F)(F)F)c2)c3C=CN([C@@H]4CCOC[C@@H]4O
    C)C(=O)c13; COC1COCCC1N1C=Cc2c(nn(CC)c2C
    1=O)c1cc(OC(F)(F)F)c(N)nc1; CCn1c2c(c(n1
    )c3cc(c(nc3)N)OC(F)(F)F)C=CN(C2=O)[C@@H]
    4CCOC[C@@H]4OC; CCn1c2c(c(n1)c3cc(c(nc3)
    N)OC(F)(F)F)C=CN(C2=O)C4CCOCC4OC    		 3-{(3M)-3-[6-amino-5-(trifluoromethoxy)pyridin-3-yl]-1-ethyl-7-oxo-1,7-dihydro-6H-pyrazolo[3,4-c]pyridin-6-yl}-1,5-anhydro-3,4-dideoxy-2-O-methyl-D-erythro-pentitol
    12974 A1AZE 3 C24 H25 Cl2 N5 O S InChI=1S/C24H25Cl2N5OS/c2
    5-19-15-27-24(29-22(19)20
    -7-8-21(26)33-20)28-17-5-
    3-16(4-6-17)23(32)31-13-9
    -18(10-14-31)30-11-1-2-12
    -30/h3-8,15,18H,1-2,9-14H
    2,(H,27,28,29);
    SZKUPGRFEZHAPU-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)N2CCC(CC2)N3CCCC3)Nc4ncc(c
    (n4)c5ccc(s5)Cl)Cl; Clc1ccc(s1)c1nc(Nc2c
    cc(cc2)C(=O)N2CCC(CC2)N2CCCC2)ncc1Cl; Cl
    c1sc(cc1)c2nc(Nc3ccc(cc3)C(=O)N4CCC(CC4)
    N5CCCC5)ncc2Cl    		 (4-{[5-chloro-4-(5-chlorothiophen-2-yl)pyrimidin-2-yl]amino}phenyl)[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone
    12975 A1AZG 2 C22 H29 N7 O8 S InChI=1S/C22H29N7O8S/c1-1
    0(2)16-15-19(24)25-9-26-2
    0(15)29(27-16)22-18(32)17
    (31)14(37-22)8-36-38(34,3
    5)28-21(33)13(23)7-11-3-5
    -12(30)6-4-11/h3-6,9-10,1
    3-14,17-18,22,30-32H,7-8,
    23H2,1-2H3,(H,28,33)(H2,2
    4,25,26)/t13-,14+,17+,18+
    ,22+/m0/s1;
    ZOGBAKBFHJWHJQ-DVQOCAJJSA-N    		 CC(C)c1c2c(ncnc2n(n1)[C@H]3[C@@H]([C@@H]
    ([C@H](O3)COS(=O)(=O)NC(=O)[C@H](Cc4ccc(
    cc4)O)N)O)O)N; CC(C)c1nn([CH]2O[CH](CO[S
    ](=O)(=O)NC(=O)[CH](N)Cc3ccc(O)cc3)[CH](
    O)[CH]2O)c4ncnc(N)c14; CC(C)c1c2c(ncnc2n
    (n1)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(Cc4ccc
    (cc4)O)N)O)O)N; CC(C)c1nn([C@@H]2O[C@H](
    CO[S](=O)(=O)NC(=O)[C@@H](N)Cc3ccc(O)cc3
    )[C@@H](O)[C@H]2O)c4ncnc(N)c14; Oc1ccc(c
    c1)CC(N)C(=O)NS(=O)(=O)OCC1OC(n2nc(c3c(N
    )ncnc32)C(C)C)C(O)C1O    		 {(2R,3S,4R,5R)-5-[4-amino-3-(propan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl}methyl [(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]sulfamate
    12976 A1AZH 2 C3 H8 O5 S InChI=1S/C3H8O5S/c4-1-3(5
    )2-9(6,7)8/h3-5H,1-2H2,(H
    ,6,7,8)/t3-/m1/s1;
    YPFUJZAAZJXMIP-GSVOUGTGSA-N    		 C(C(CS(=O)(=O)O)O)O; OCC(O)CS(=O)(=O)O;
    OC[C@@H](O)C[S](O)(=O)=O; C([C@H](CS(=O)
    (=O)O)O)O; OC[CH](O)C[S](O)(=O)=O    		 (2R)-2,3-dihydroxypropane-1-sulfonic acid
    12977 A1AZL 0 C21 H24 N6 O InChI=1S/C21H24N6O/c22-9-
    13-27-14-12-25-20(27)16-1
    -3-17(4-2-16)21(28)26-18-
    7-5-15(6-8-18)19-23-10-11
    -24-19/h1-8H,9-14,22H2,(H
    ,23,24)(H,26,28);
    MIXOGBPRHWAMGZ-UHFFFAOYSA-N    		 NCCN1CCN=C1c1ccc(cc1)C(=O)Nc1ccc(cc1)C1=
    NCCN1; c1cc(ccc1C2=NCCN2CCN)C(=O)Nc3ccc(
    cc3)C4=NCCN4; NCCN1CCN=C1c2ccc(cc2)C(=O)
    Nc3ccc(cc3)C4=NCCN4    		 4-[1-(2-aminoethyl)-4,5-dihydro-1H-imidazol-2-yl]-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzamide
    12978 A1AZM 0 C15 H16 N6 O2 InChI=1S/C15H16N6O2/c16-1
    4(17)20-10-3-1-9(2-4-10)1
    3(22)23-12-7-5-11(6-8-12)
    21-15(18)19/h1-8H,(H4,16,
    17,20)(H4,18,19,21);
    JXJBQAMLLCEHTI-UHFFFAOYSA-N    		 O=C(Oc1ccc(cc1)NC(=N)N)c1ccc(NC(=N)N)cc1
    ; c1cc(ccc1C(=O)Oc2ccc(cc2)NC(=N)N)NC(=N
    )N; [H]/N=C(\N)/Nc1ccc(cc1)C(=O)Oc2ccc(c
    c2)N/C(=N\[H])/N; NC(=N)Nc1ccc(OC(=O)c2c
    cc(NC(N)=N)cc2)cc1    		 4-carbamimidamidophenyl 4-carbamimidamidobenzoate
    12979 A1AZP 1 C16 H15 F3 N4 InChI=1S/C16H15F3N4/c1-9(
    2)10-3-4-13-14(22-8-23(13
    )7-10)11-5-12(16(17,18)19
    )15(20)21-6-11/h3-9H,1-2H
    3,(H2,20,21);
    MQVIMOBDRXHSME-UHFFFAOYSA-N    		 CC(C)c1ccc2n(cnc2c3cnc(N)c(c3)C(F)(F)F)c
    1; CC(C)c1ccc2c(ncn2c1)c3cc(c(nc3)N)C(F)
    (F)F; FC(F)(F)c1cc(cnc1N)c1ncn2cc(ccc12)
    C(C)C    		 (5P)-5-[(4R)-6-(propan-2-yl)imidazo[1,5-a]pyridin-1-yl]-3-(trifluoromethyl)pyridin-2-amine
    12980 A1AZR 1 C37 H40 N4 O11 S2 InChI=1S/C37H40N4O11S2/c1
    -3-4-5-24-6-12-28(13-7-24
    )53(48,49)40-32-16-10-26(
    22-30(32)36(44)45)38-34(4
    2)18-19-35(43)39-27-11-17
    -33(31(23-27)37(46)47)41-
    54(50,51)29-14-8-25(9-15-
    29)20-21-52-2/h6-17,22-23
    ,40-41H,3-5,18-21H2,1-2H3
    ,(H,38,42)(H,39,43)(H,44,
    45)(H,46,47);
    ZUDKFHHJONZZCP-UHFFFAOYSA-N    		 CCCCc1ccc(cc1)S(=O)(=O)Nc2ccc(cc2C(=O)O)
    NC(=O)CCC(=O)Nc3ccc(c(c3)C(=O)O)NS(=O)(=
    O)c4ccc(cc4)CCOC; CCCCc1ccc(cc1)[S](=O)(
    =O)Nc2ccc(NC(=O)CCC(=O)Nc3ccc(N[S](=O)(=
    O)c4ccc(CCOC)cc4)c(c3)C(O)=O)cc2C(O)=O;
    O=S(=O)(Nc1ccc(NC(=O)CCC(=O)Nc2cc(C(=O)O
    )c(NS(=O)(=O)c3ccc(CCCC)cc3)cc2)cc1C(=O)
    O)c1ccc(CCOC)cc1    		 2-(4-butylbenzene-1-sulfonamido)-5-(4-{3-carboxy-4-[4-(2-methoxyethyl)benzene-1-sulfonamido]anilino}-4-oxobutanamido)benzoic acid
    12981 A1AZS 1 C38 H42 N4 O10 S2 InChI=1S/C38H42N4O10S2/c1
    -3-5-7-25-9-15-29(16-10-2
    5)53(49,50)41-33-19-13-27
    (23-31(33)37(45)46)39-35(
    43)21-22-36(44)40-28-14-2
    0-34(32(24-28)38(47)48)42
    -54(51,52)30-17-11-26(12-
    18-30)8-6-4-2/h9-20,23-24
    ,41-42H,3-8,21-22H2,1-2H3
    ,(H,39,43)(H,40,44)(H,45,
    46)(H,47,48);
    MZGNMODGUUOXBI-UHFFFAOYSA-N    		 CCCCc1ccc(cc1)[S](=O)(=O)Nc2ccc(NC(=O)CC
    C(=O)Nc3ccc(N[S](=O)(=O)c4ccc(CCCC)cc4)c
    (c3)C(O)=O)cc2C(O)=O; CCCCc1ccc(cc1)S(=O
    )(=O)Nc2ccc(cc2C(=O)O)NC(=O)CCC(=O)Nc3cc
    c(c(c3)C(=O)O)NS(=O)(=O)c4ccc(cc4)CCCC;
    O=S(=O)(Nc1ccc(NC(=O)CCC(=O)Nc2cc(C(=O)O
    )c(NS(=O)(=O)c3ccc(CCCC)cc3)cc2)cc1C(=O)
    O)c1ccc(CCCC)cc1    		 3,3'-[(1,4-dioxobutane-1,4-diyl)bis(azanediyl)]bis[(4-butylbenzene-1-sulfonamido)benzoic acid]
    12982 A1B
    ZINC000584905494    		 4 C5 H10 B O6 InChI=1S/C5H10BO6/c1-5-4(
    3(7)2-10-5)11-6(8,9)12-5/
    h3-4,7-9H,2H2,1H3/q-1/t3-
    ,4+,5+/m0/s1;
    GNABZUZRGYHKDZ-VPENINKCSA-N    		 [B-]1(O[C@@H]2[C@H](CO[C@@]2(O1)C)O)(O)O
    ; C[C@]12OC[C@H](O)[C@H]1O[B-](O)(O)O2;
    C21O[B-](OC1(OCC2O)C)(O)O; C[C]12OC[CH](
    O)[CH]1O[B-](O)(O)O2; [B-]1(OC2C(COC2(O1
    )C)O)(O)O    		 1-deoxy-alpha-L-xylulofuranose-1,2-borate
    12983 A1BA2 2 C6 H6 Cl2 O2 InChI=1S/C6H6Cl2O2/c7-3-1
    -5(9)6(10)2-4(3)8/h5,9H,1
    -2H2/t5-/m1/s1;
    UPFPMVWORXIWOQ-RXMQYKEDSA-N    		 O[CH]1CC(=C(Cl)CC1=O)Cl; C1[C@H](C(=O)CC
    (=C1Cl)Cl)O; C1C(C(=O)CC(=C1Cl)Cl)O; ClC
    =1CC(=O)C(O)CC=1Cl; O[C@@H]1CC(=C(Cl)CC1
    =O)Cl    		 (6R)-3,4-dichloro-6-hydroxycyclohex-3-en-1-one
    12984 A1BA4 1 C16 H21 N8 O8 P InChI=1S/C16H21N8O8P/c17-
    13-10-14(21-5-20-13)24(6-
    22-10)15-12(26)11(25)9(32
    -15)3-31-33(29,30)23-8(16
    (27)28)1-7-2-18-4-19-7/h2
    ,4-6,8-9,11-12,15,25-26H,
    1,3H2,(H,18,19)(H,27,28)(
    H2,17,20,21)(H2,23,29,30)
    /t8-,9+,11+,12+,15+/m0/s1;
    RKXRGWWYHLNHNB-OPYVMVOTSA-N    		 c1c(nc[nH]1)C[C@@H](C(=O)O)NP(=O)(O)OC[C
    @@H]2[C@H]([C@H]([C@@H](O2)n3cnc4c3ncnc4
    N)O)O; Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](
    O)(=O)N[CH](Cc4c[nH]cn4)C(O)=O)[CH](O)[C
    H]3O; c1c(nc[nH]1)CC(C(=O)O)NP(=O)(O)OCC
    2C(C(C(O2)n3cnc4c3ncnc4N)O)O; O=C(O)C(Cc
    1c[NH]cn1)NP(=O)(O)OCC1OC(n2cnc3c(N)ncnc
    32)C(O)C1O; Nc1ncnc2n(cnc12)[C@@H]3O[C@H
    ](CO[P](O)(=O)N[C@@H](Cc4c[nH]cn4)C(O)=O
    )[C@@H](O)[C@H]3O    		 (2S)-2-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]amino}-3-(1H-imidazol-4-yl)propanoic acid (non-preferred name);
    Histidine-5'-O-adenosine phosphoramidate
    12985 A1BAF 2 C70 H83 Cl2 F6 N9 O15 InChI=1S/C70H83Cl2F6N9O15
    /c1-44-42-87(43-45(2)86(4
    4)3)62-12-6-46(36-61(62)8
    5-68(92)52-40-83-65(90)38
    -54(52)70(76,77)78)51-34-
    48(5-9-56(51)73)67(91)81-
    15-17-95-19-21-97-23-25-9
    9-27-29-101-31-33-102-32-
    30-100-28-26-98-24-22-96-
    20-18-94-16-14-80-64(89)1
    3-11-59-66(50-8-7-49(71)3
    7-58(50)75)53(41-82-59)69
    (93)84-60(39-63(79)88)47-
    4-10-57(74)55(72)35-47/h4
    -13,34-38,40-41,44-45,60,
    82H,14-33,39,42-43H2,1-3H
    3,(H2,79,88)(H,80,89)(H,8
    1,91)(H,83,90)(H,84,93)(H
    ,85,92)/b13-11+/t44-,45+,
    60-/m0/s1;
    KIGDZIDFRUJOPN-FNKBYVCVSA-N    		 C[C@H]1CN(C[C@@H](C)N1C)c2ccc(cc2NC(=O)C
    3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O)NC
    COCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)\C=C\c
    5[nH]cc(C(=O)N[C@@H](CC(N)=O)c6ccc(F)c(C
    l)c6)c5c7ccc(Cl)cc7F; Clc1ccc(c(F)c1)c1c
    (c[NH]c1/C=C/C(=O)NCCOCCOCCOCCOCCOCCOCCO
    CCOCCOCCNC(=O)c1cc(c(F)cc1)c1ccc(N2CC(C)
    N(C)C(C)C2)c(NC(=O)C2=CNC(=O)C=C2C(F)(F)
    F)c1)C(=O)NC(CC(=O)N)c1ccc(F)c(Cl)c1; CC
    1CN(CC(N1C)C)c2ccc(cc2NC(=O)C3=CNC(=O)C=
    C3C(F)(F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCO
    CCOCCOCCOCCOCCOCCNC(=O)C=Cc5c(c(c[nH]5)C
    (=O)NC(CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7
    F)Cl; C[CH]1CN(C[CH](C)N1C)c2ccc(cc2NC(=
    O)C3=CNC(=O)C=C3C(F)(F)F)c4cc(ccc4F)C(=O
    )NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)C=C
    c5[nH]cc(C(=O)N[CH](CC(N)=O)c6ccc(F)c(Cl
    )c6)c5c7ccc(Cl)cc7F; C[C@@H]1CN(C[C@@H](
    N1C)C)c2ccc(cc2NC(=O)C3=CNC(=O)C=C3C(F)(
    F)F)c4cc(ccc4F)C(=O)NCCOCCOCCOCCOCCOCCOC
    COCCOCCOCCNC(=O)/C=C/c5c(c(c[nH]5)C(=O)N
    [C@@H](CC(=O)N)c6ccc(c(c6)Cl)F)c7ccc(cc7
    F)Cl    		 N-{(1P)-5'-({(32E)-33-[(3P)-4-{[(1S)-3-amino-1-(3-chloro-4-fluorophenyl)-3-oxopropyl]carbamoyl}-3-(4-chloro-2-fluorophenyl)-1H-pyrrol-2-yl]-31-oxo-3,6,9,12,15,18,21,24,27-nonaoxa-30-azatritriacont-32-en-1-yl}carbamoyl)-2'-fluoro-4-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl][1,1'-biphenyl]-3-yl}-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carboxamide;
    OICR-41114
    12986 A1BB3 1 C11 H13 F N2 O InChI=1S/C11H13FN2O/c1-13
    -9-6-7-14(11(9)15)10-5-3-
    2-4-8(10)12/h2-5,9,13H,6-
    7H2,1H3;
    LXSCPIWTZCIAIQ-UHFFFAOYSA-N    		 Fc1ccccc1N1CCC(NC)C1=O; CN[C@H]1CCN(C1=O
    )c2ccccc2F; CNC1CCN(C1=O)c2ccccc2F; CN[C
    H]1CCN(C1=O)c2ccccc2F    		 (3R)-1-(2-fluorophenyl)-3-(methylamino)pyrrolidin-2-one
    12987 A1BB6 1 C14 H16 Cl N5 InChI=1S/C14H16ClN5/c1-19
    -6-8-20(9-7-19)13-10-12(1
    4(15)18-17-13)11-2-4-16-5
    -3-11/h2-5,10H,6-9H2,1H3;
    GEGHOUWQCHWMKH-UHFFFAOYSA-N    		 CN1CCN(CC1)c2cc(c(nn2)Cl)c3ccncc3; CN1CC
    N(CC1)c2cc(c(Cl)nn2)c3ccncc3; CN1CCN(CC1
    )c1nnc(Cl)c(c1)c1ccncc1    		 3-chloro-6-(4-methylpiperazin-1-yl)-4-(pyridin-4-yl)pyridazine
    12988 A1BB7 1 C9 H7 N3 InChI=1S/C9H7N3/c1-4-10-5
    -2-8(1)9-3-6-11-12-7-9/h1
    -7H;
    QZBDEUCWKDAUML-UHFFFAOYSA-N    		 c1cnccc1c2ccnnc2; c1cc(ccn1)c2ccnnc2; c1
    cc(ccn1)c1cnncc1    		 4-(pyridin-4-yl)pyridazine
    12989 A1BBA 0 C14 H18 N3 O7 P InChI=1S/C14H18N3O7P/c1-6
    -2-7(3-8-12(6)16-14(15)17
    -13(8)19)10-4-9(18)11(24-
    10)5-23-25(20,21)22/h2-3,
    9-11,18H,4-5H2,1H3,(H2,20
    ,21,22)(H3,15,16,17,19)/t
    9-,10+,11+/m0/s1;
    QUXDYBVOKGOJDY-HBNTYKKESA-N    		 Cc1cc(cc2c1N=C(NC2=O)N)C3CC(C(O3)COP(=O)
    (O)O)O; Cc1cc(cc2c1N=C(NC2=O)N)[C@H]3C[C
    @@H]([C@H](O3)COP(=O)(O)O)O; Cc1cc(cc2C(
    =O)NC(=Nc12)N)[CH]3C[CH](O)[CH](CO[P](O)
    (O)=O)O3; Cc1cc(cc2C(=O)NC(=Nc12)N)[C@H]
    3C[C@H](O)[C@@H](CO[P](O)(O)=O)O3; OP(=O
    )(O)OCC1OC(CC1O)c1cc(C)c2N=C(N)NC(=O)c2c
    1    		 (1R)-1-(2-amino-8-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)-1,4-anhydro-2-deoxy-5-O-phosphono-D-erythro-pentitol
    12990 A1BBB 4 C10 H15 N2 O10 P InChI=1S/C10H15N2O10P/c13
    -2-4-1-12(10(17)11-8(4)16
    )9-7(15)6(14)5(22-9)3-21-
    23(18,19)20/h1,5-7,9,13-1
    5H,2-3H2,(H,11,16,17)(H2,
    18,19,20)/t5-,6-,7-,9-/m1
    /s1;
    WQCABYUOJVUOEC-JXOAFFINSA-N    		 OCC1=CN([C@@H]2O[C@H](CO[P](O)(O)=O)[C@@
    H](O)[C@H]2O)C(=O)NC1=O; C1=C(C(=O)NC(=O
    )N1C2C(C(C(O2)COP(=O)(O)O)O)O)CO; C1=C(C
    (=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2
    )COP(=O)(O)O)O)O)CO; OCC1=CN([CH]2O[CH](
    CO[P](O)(O)=O)[CH](O)[CH]2O)C(=O)NC1=O;
    O=P(O)(O)OCC1OC(N2C=C(CO)C(=O)NC2=O)C(O)
    C1O    		 5-(hydroxymethyl)uridine 5'-(dihydrogen phosphate);
    5-(hydroxymethyl)uridine 5'-monophosphate
    12991 A1BBC 4 C10 H14 F N2 O9 P InChI=1S/C10H14FN2O9P/c11
    -6-7(15)5(3-21-23(18,19)2
    0)22-9(6)13-1-4(2-14)8(16
    )12-10(13)17/h1,5-7,9,14-
    15H,2-3H2,(H,12,16,17)(H2
    ,18,19,20)/t5-,6+,7-,9-/m
    1/s1;
    MCTFWHKMGAFQIE-JVZYCSMKSA-N    		 O=P(O)(O)OCC1OC(N2C=C(CO)C(=O)NC2=O)C(F)
    C1O; C1=C(C(=O)NC(=O)N1[C@H]2[C@H]([C@@H
    ]([C@H](O2)COP(=O)(O)O)O)F)CO; OCC1=CN([
    CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2F)C(
    =O)NC1=O; C1=C(C(=O)NC(=O)N1C2C(C(C(O2)C
    OP(=O)(O)O)O)F)CO; OCC1=CN([C@@H]2O[C@H]
    (CO[P](O)(O)=O)[C@@H](O)[C@@H]2F)C(=O)NC
    1=O    		 1-(2-deoxy-2-fluoro-5-O-phosphono-beta-D-arabinofuranosyl)-5-(hydroxymethyl)pyrimidine-2,4(1H,3H)-dione
    12992 A1BBD 4 C12 H19 N2 O7 P InChI=1S/C12H19N2O7P/c15-
    6-9-1-8(2-13-12(9)17)3-14
    -4-10(11(16)5-14)7-21-22(
    18,19)20/h1-2,10-11,15-16
    H,3-7H2,(H,13,17)(H2,18,1
    9,20)/t10-,11+/m1/s1;
    SCJDKIAFOJPYRJ-MNOVXSKESA-N    		 OCC1=CC(=CNC1=O)CN2C[C@H](O)[C@@H](CO[P]
    (O)(O)=O)C2; O=P(O)(O)OCC1CN(CC2=CNC(=O)
    C(CO)=C2)CC1O; C1C(C(CN1CC2=CNC(=O)C(=C2
    )CO)O)COP(=O)(O)O; C1[C@@H]([C@H](CN1CC2
    =CNC(=O)C(=C2)CO)O)COP(=O)(O)O; OCC1=CC(
    =CNC1=O)CN2C[CH](O)[CH](CO[P](O)(O)=O)C2    		 [(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)-6-oxo-1,6-dihydropyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate
    12993 A1BBE 1 C12 H18 N5 O5 P InChI=1S/C12H18N5O5P/c13-
    12-11-10(15-6-16-12)7(1-1
    4-11)2-17-3-8(9(18)4-17)5
    -22-23(19,20)21/h1,6,8-9,
    14,18H,2-5H2,(H2,13,15,16
    )(H2,19,20,21)/t8-,9+/m1/
    s1;
    QPUSNADQSHKIFF-BDAKNGLRSA-N    		 c1c(c2c([nH]1)c(ncn2)N)CN3C[C@@H]([C@H](
    C3)O)COP(=O)(O)O; Nc1ncnc2c(CN3C[CH](O)[
    CH](CO[P](O)(O)=O)C3)c[nH]c12; Nc1ncnc2c
    (CN3C[C@H](O)[C@@H](CO[P](O)(O)=O)C3)c[n
    H]c12; c1c(c2c([nH]1)c(ncn2)N)CN3CC(C(C3
    )O)COP(=O)(O)O; O=P(O)(O)OCC1CN(Cc2c[NH]
    c3c2ncnc3N)CC1O    		 {(3R,4R)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-hydroxypyrrolidin-3-yl}methyl dihydrogen phosphate
    12994 A1BBF 4 C12 H19 N2 O6 P InChI=1S/C12H19N2O6P/c15-
    7-10-1-9(2-13-3-10)4-14-5
    -11(12(16)6-14)8-20-21(17
    ,18)19/h1-3,11-12,15-16H,
    4-8H2,(H2,17,18,19)/t11-,
    12+/m1/s1;
    SZNYLPNTDKRZQR-NEPJUHHUSA-N    		 c1c(cncc1CO)CN2CC(C(C2)O)COP(=O)(O)O; OC
    c1cncc(CN2C[C@H](O)[C@@H](CO[P](O)(O)=O)
    C2)c1; OCc1cncc(CN2C[CH](O)[CH](CO[P](O)
    (O)=O)C2)c1; O=P(O)(O)OCC1CN(Cc2cncc(CO)
    c2)CC1O; c1c(cncc1CO)CN2C[C@@H]([C@H](C2
    )O)COP(=O)(O)O    		 [(3R,4R)-4-hydroxy-1-{[5-(hydroxymethyl)pyridin-3-yl]methyl}pyrrolidin-3-yl]methyl dihydrogen phosphate
    12995 A1BBV 2 C26 H23 N3 O3 InChI=1S/C26H23N3O3/c1-32
    -25-20(9-5-10-21(25)17-27
    )16-24(30)28-22-12-13-23-
    19(15-22)11-6-14-29(23)26
    (31)18-7-3-2-4-8-18/h2-5,
    7-10,12-13,15H,6,11,14,16
    H2,1H3,(H,28,30);
    FBPFRQJGDYZWBK-UHFFFAOYSA-N    		 COc1c(CC(=O)Nc2ccc3N(CCCc3c2)C(=O)c4cccc
    c4)cccc1C#N; COc1c(cccc1C#N)CC(=O)Nc2ccc
    3c(c2)CCCN3C(=O)c4ccccc4; N#Cc1cccc(CC(=
    O)Nc2ccc3c(CCCN3C(=O)c3ccccc3)c2)c1OC    		 N-(1-benzoyl-1,2,3,4-tetrahydroquinolin-6-yl)-2-(3-cyano-2-methoxyphenyl)acetamide
    12996 A1BBW 1 C25 H19 N5 O InChI=1S/C25H19N5O/c26-14
    -17-4-3-6-20-19(17)12-13-
    23(20)30-25(31)16-8-10-18
    (11-9-16)29-24-21-5-1-2-7
    -22(21)27-15-28-24/h1-11,
    15,23H,12-13H2,(H,30,31)(
    H,27,28,29)/t23-/m1/s1;
    PHHSGPIPVMRBMQ-HSZRJFAPSA-N    		 c1ccc2c(c1)c(ncn2)Nc3ccc(cc3)C(=O)N[C@@H
    ]4CCc5c4cccc5C#N; c1ccc2c(c1)c(ncn2)Nc3c
    cc(cc3)C(=O)NC4CCc5c4cccc5C#N; O=C(N[CH]
    1CCc2c(cccc12)C#N)c3ccc(Nc4ncnc5ccccc45)
    cc3; N#Cc1cccc2c1CCC2NC(=O)c1ccc(cc1)Nc1
    ncnc2ccccc21; O=C(N[C@@H]1CCc2c(cccc12)C
    #N)c3ccc(Nc4ncnc5ccccc45)cc3    		 N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]-4-[(quinazolin-4-yl)amino]benzamide
    12997 A1BC0 0 C5 H12 N2 O S InChI=1S/C5H12N2OS/c1-7(2
    )5(8)4(6)3-9/h4,9H,3,6H2,
    1-2H3/t4-/m0/s1;
    QOOXVHYRBXEIIT-BYPYZUCNSA-N    		 CN(C)C(=O)[C@H](CS)N; CN(C)C(=O)C(CS)N;
    CN(C)C(=O)[CH](N)CS; CN(C)C(=O)[C@@H](N)
    CS; CN(C)C(=O)C(N)CS    		 N,N-dimethyl-L-cysteinamide
    12998 A1BC6 2 C33 H42 N10 O17 P2 InChI=1S/C33H42N10O17P2/c
    1-14-6-17-18(7-15(14)2)42
    (30-24(31(51)40-33(52)39-
    30)41(17)5-4-16(3)35-8-22
    (46)47)9-19(44)25(48)20(4
    5)10-57-61(53,54)60-62(55
    ,56)58-11-21-26(49)27(50)
    32(59-21)43-13-38-23-28(3
    4)36-12-37-29(23)43/h4-7,
    12-13,19-21,25-27,32,44-4
    5,48-50H,8-11H2,1-3H3,(H,
    46,47)(H,53,54)(H,55,56)(
    H2,34,36,37)(H2,39,40,51,
    52)/b5-4+,35-16?/t19-,20+
    ,21+,25-,26+,27+,32+/m0/s
    1;
    HREBZDJNCRSKBG-LHFUTWENSA-N    		 O=C(O)C\N=C(\C)/C=C/N1c2cc(C)c(C)cc2N(CC
    (O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC2OC(n3c
    nc4c(N)ncnc43)C(O)C2O)C=2NC(=O)NC(=O)C1=
    2; Cc1cc2c(cc1C)N(C3=C(N2C[C@@H]([C@@H](
    [C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]
    ([C@H]([C@@H](O4)n5cnc6c5ncnc6N)O)O)O)O)
    O)NC(=O)NC3=O)/C=C/C(=NCC(=O)O)C; CC(\C=
    C\N1c2cc(C)c(C)cc2N(C[C@H](O)[C@H](O)[C@
    H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O[C@
    H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)C6=
    C1C(=O)NC(=O)N6)=NCC(O)=O; Cc1cc2c(cc1C)
    N(C3=C(N2CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C
    (C(C(O4)n5cnc6c5ncnc6N)O)O)O)O)O)NC(=O)N
    C3=O)C=CC(=NCC(=O)O)C; CC(C=CN1c2cc(C)c(
    C)cc2N(C[CH](O)[CH](O)[CH](O)CO[P](O)(=O
    )O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n
    4cnc5c(N)ncnc45)C6=C1C(=O)NC(=O)N6)=NCC(
    O)=O    		 {[(3E)-4-{10-[(2S,3S,4R)-5-{[(R)-{[(R)-{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-2,3,4-trihydroxypentyl]-7,8-dimethyl-2,4-dioxo-2,3,4,10-tetrahydrobenzo[g]pteridin-5(1H)-yl}but-3-en-2-ylidene]amino}acetic acid (non-preferred name)
    12999 A1BC9 0 C27 H29 N4 O6 S InChI=1S/C27H29N4O6S/c1-2
    9(2)17-8-11-20-23(14-17)3
    7-24-15-18(30(3)4)9-12-21
    (24)25(20)22-13-16(27(33)
    34)7-10-19(22)26(32)28-38
    (35,36)31(5)6/h7-15H,1-6H
    3,(H,28,32)(H,33,34);
    WYGUIDZIZZOQBY-UHFFFAOYSA-N    		 CN(C)c1ccc2c(OC3=CC(C=CC3=C2c4cc(ccc4C(=
    O)N[S](=O)(=O)N(C)C)C(O)=O)=[N](C)C)c1;
    CN(C)c1ccc2c(c1)OC3=CC(=[N](C)C)C=CC3=C2
    c4cc(ccc4C(=O)NS(=O)(=O)N(C)C)C(=O)O    		 3-[3-(dimethylamino)-6-(dimethyl-$l^{4}-azanylidene)xanthen-9-yl]-4-(dimethylsulfamoylcarbamoyl)benzoic acid
    13000 A1BCF 4 C12 H14 N4 O2 S InChI=1S/C12H14N4O2S/c1-3
    -16-11(17)5-4-9(14-16)12(
    18)15(2)8-10-13-6-7-19-10
    /h4-7H,3,8H2,1-2H3;
    ZAZXYKHEXHZITN-UHFFFAOYSA-N    		 CN(Cc1nccs1)C(=O)C=1C=CC(=O)N(CC)N=1; CC
    N1N=C(C=CC1=O)C(=O)N(C)Cc2sccn2; CCN1C(=
    O)C=CC(=N1)C(=O)N(C)Cc2nccs2    		 1-ethyl-N-methyl-6-oxo-N-[(1,3-thiazol-2-yl)methyl]-1,6-dihydropyridazine-3-carboxamide
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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