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

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

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

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

BioLiP

Search Ligand

Ligand ID    Formula    InChI    InChIKey    SMILES    Ligand name     

Browse Ligand

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

    • << < 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 > >>
    Go to page
    [Click to show 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    12201 9XA
    CHEMBL4162788    		 16 C23 H31 Cl N6 O3 S InChI=1S/C23H31ClN6O3S/c1
    -23(2,3)34(31,32)19-15-30
    -17(16-11-20(24)27-21(25)
    12-16)14-26-22(30)13-18(1
    9)33-10-9-29-7-5-28(4)6-8
    -29/h11-15H,5-10H2,1-4H3,
    (H2,25,27);
    PIIVPMZRLRQOTG-UHFFFAOYSA-N    		 CC(C)(C)S(=O)(=O)c1cn2c(cc1OCCN3CCN(CC3)
    C)ncc2c4cc(nc(c4)Cl)N; c14n(cc(c(c1)OCCN
    2CCN(CC2)C)S(C(C)(C)C)(=O)=O)c(c3cc(N)nc
    (c3)Cl)cn4; CN1CCN(CCOc2cc3ncc(n3cc2[S](
    =O)(=O)C(C)(C)C)c4cc(N)nc(Cl)c4)CC1    		 4-{6-(tert-butylsulfonyl)-7-[2-(4-methylpiperazin-1-yl)ethoxy]imidazo[1,2-a]pyridin-3-yl}-6-chloropyridin-2-amine
    12202 9XB
    ZINC000255193423    		 1 C35 H61 N O7 InChI=1S/C35H61NO7/c1-9-1
    1-25(36(7)8)19-27-13-15-2
    9(39-27)21(3)33-22(4)30-1
    7-18-32(42-30)24(6)34(37)
    41-26(12-10-2)20-28-14-16
    -31(40-28)23(5)35(38)43-3
    3/h21-33H,9-20H2,1-8H3/t2
    1-,22-,23+,24-,25-,26+,27
    +,28+,29-,30+,31-,32-,33+
    /m1/s1;
    AHOIPAFUOXGGQB-IKNPUDIKSA-N    		 CCC[CH]1C[CH]2CC[CH](O2)[CH](C)C(=O)O[CH
    ]([CH](C)[CH]3CC[CH](C[CH](CCC)N(C)C)O3)
    [CH](C)[CH]4CC[CH](O4)[CH](C)C(=O)O1; CC
    C[C@H]1C[C@@H]2CC[C@@H](O2)[C@@H](C(=O)O
    [C@H]([C@@H]([C@@H]3CC[C@@H](O3)[C@H](C(
    =O)O1)C)C)[C@H](C)[C@H]4CC[C@H](O4)C[C@@
    H](CCC)N(C)C)C; CCC[C@H]1C[C@@H]2CC[C@@H
    ](O2)[C@H](C)C(=O)O[C@@H]([C@H](C)[C@H]3
    CC[C@@H](C[C@@H](CCC)N(C)C)O3)[C@H](C)[C
    @@H]4CC[C@@H](O4)[C@@H](C)C(=O)O1; CCCC1
    CC2CCC(O2)C(C(=O)OC(C(C3CCC(O3)C(C(=O)O1
    )C)C)C(C)C4CCC(O4)CC(CCC)N(C)C)C    		 Pamamycin 607
    12203 9XC
    CHEMBL4456193    		 1 C12 H15 N9 O3 InChI=1S/C12H15N9O3/c1-23
    -10-4(3-17-12(21-10)24-2)
    5-7(13)19-8(14)6(18-5)9(2
    2)20-11(15)16/h3H,1-2H3,(
    H4,13,14,19)(H4,15,16,20,
    22);
    CDFUEJXDMOJTBY-UHFFFAOYSA-N    		 [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2cnc(nc2O
    C)OC)N)N; COc1ncc(c(OC)n1)c2nc(c(N)nc2N)
    C(=O)NC(N)=N; COc1c(cnc(n1)OC)c2c(nc(c(n
    2)C(=O)NC(=N)N)N)N    		 3,5-bis(azanyl)-N-carbamimidoyl-6-(2,4-dimethoxypyrimidin-5-yl)pyrazine-2-carboxamide
    12204 9XE
    CHEMBL3741741
    ZINC000146824773    		 1 C23 H17 F3 N2 O3 InChI=1S/C23H17F3N2O3/c1-
    13-21(28-20-10-18(30-2)7-
    8-19(20)22(13)29)16-9-15(
    11-27-12-16)14-3-5-17(6-4
    -14)31-23(24,25)26/h3-12H
    ,1-2H3,(H,28,29);
    ZZCQNODHORIHJA-UHFFFAOYSA-N    		 CC1=C(Nc2cc(ccc2C1=O)OC)c3cc(cnc3)c4ccc(
    cc4)OC(F)(F)F; COc1ccc2c(NC(=C(C)C2=O)c3
    cncc(c3)c4ccc(OC(F)(F)F)cc4)c1    		 7-methoxy-3-methyl-2-[5-[4-(trifluoromethyloxy)phenyl]pyridin-3-yl]-1~{H}-quinolin-4-one
    12205 9XF
    CHEMBL4473654    		 1 C14 H13 N7 O2 InChI=1S/C14H13N7O2/c15-1
    1-9(8-5-6-3-1-2-4-7(6)23-
    8)19-10(12(16)20-11)13(22
    )21-14(17)18/h1-5H,(H4,15
    ,16,20)(H4,17,18,21,22);
    ZKLNPUKNSARQMG-UHFFFAOYSA-N    		 c1ccc2c(c1)cc(o2)c3c(nc(c(n3)C(=O)NC(=N)
    N)N)N; NC(=N)NC(=O)c1nc(c(N)nc1N)c2oc3cc
    ccc3c2; [H]/N=C(/N)\NC(=O)c1c(nc(c(n1)c2
    cc3ccccc3o2)N)N    		 3,5-bis(azanyl)-6-(1-benzofuran-2-yl)-N-carbamimidoyl-pyrazine-2-carboxamide
    12206 9XG
    CHEMBL1339734
    ZINC000002039769    		 2 C13 H13 N InChI=1S/C13H13N/c1-11-6-
    5-9-13(10-11)14-12-7-3-2-
    4-8-12/h2-10,14H,1H3;
    TWPMMLHBHPYSMT-UHFFFAOYSA-N    		 Cc1cccc(c1)Nc2ccccc2; Cc1cccc(Nc2ccccc2)
    c1    		 3-methyl-N-phenylaniline
    12207 9XH
    CHEMBL1814633
    ZINC000014949370    		 7 C29 H30 F2 N4 O2 InChI=1S/C29H30F2N4O2/c30
    -24-9-5-20(6-10-24)28(21-
    7-11-25(31)12-8-21)34-15-
    13-33(14-16-34)27(36)17-2
    6(32)29(37)35-18-22-3-1-2
    -4-23(22)19-35/h1-12,26,2
    8H,13-19,32H2/t26-/m0/s1;
    ZKIQFLSGMMYCGS-SANMLTNESA-N    		 N[CH](CC(=O)N1CCN(CC1)C(c2ccc(F)cc2)c3cc
    c(F)cc3)C(=O)N4Cc5ccccc5C4; N[C@@H](CC(=
    O)N1CCN(CC1)C(c2ccc(F)cc2)c3ccc(F)cc3)C(
    =O)N4Cc5ccccc5C4; c1ccc2c(c1)CN(C2)C(=O)
    C(CC(=O)N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc
    5)F)N; c1ccc2c(c1)CN(C2)C(=O)[C@H](CC(=O
    )N3CCN(CC3)C(c4ccc(cc4)F)c5ccc(cc5)F)N    		 (2~{S})-2-azanyl-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione
    12208 9XI 1 C23 H20 N2 O5 InChI=1S/C23H20N2O5/c1-13
    -15(21(28)20-17(26)9-6-10
    -18(20)27)11-12-16-19(13)
    22(29)25(23(30)24(16)2)14
    -7-4-3-5-8-14/h3-5,7-8,11
    -12,26H,6,9-10H2,1-2H3;
    WMCOSXYONDITDX-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)c3ccccc3)C(=O
    )C4=C(CCCC4=O)O; CN1C(=O)N(C(=O)c2c(C)c(
    ccc12)C(=O)C3=C(O)CCCC3=O)c4ccccc4    		 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2,4-dione
    12209 9XJ
    CHEMBL4093769    		 1 C17 H19 Cl N6 O InChI=1S/C17H19ClN6O/c18-
    12-2-1-3-13(8-12)25-17-14
    -15(19)21-10-22-16(14)24(
    23-17)9-11-4-6-20-7-5-11/
    h1-3,8,10-11,20H,4-7,9H2,
    (H2,19,21,22);
    HYRFAZNYCCTVKT-UHFFFAOYSA-N    		 C1C(CCNC1)Cn2nc(c3c2ncnc3N)Oc4cccc(c4)Cl
    ; Nc1ncnc2n(CC3CCNCC3)nc(Oc4cccc(Cl)c4)c
    12; c1cc(cc(c1)Cl)Oc2c3c(ncnc3n(n2)CC4CC
    NCC4)N    		 3-(3-chlorophenoxy)-1-[(piperidin-4-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    12210 9XK
    CHEMBL1257064
    ZINC000002719689    		 5 C22 H18 N4 O2 S3 InChI=1S/C22H18N4O2S3/c1-
    13-7-8-15-17(11-13)31-21(
    23-15)25-18(27)12-30-22-2
    4-16-9-10-29-19(16)20(28)
    26(22)14-5-3-2-4-6-14/h2-
    8,11H,9-10,12H2,1H3,(H,23
    ,25,27);
    WRKPZSMRWPJJDH-UHFFFAOYSA-N    		 Cc1ccc2nc(NC(=O)CSC3=NC4=C(SCC4)C(=O)N3c
    5ccccc5)sc2c1; Cc1ccc2c(c1)sc(n2)NC(=O)C
    SC3=NC4=C(C(=O)N3c5ccccc5)SCC4    		 ~{N}-(6-methyl-1,3-benzothiazol-2-yl)-2-[(4-oxidanylidene-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]ethanamide
    12211 9XL 4 C26 H29 Cl N6 O5 InChI=1S/C26H29ClN6O5/c27
    -23-18-6-10-33(25(18)31-1
    4-30-23)20-12-17(21(34)22
    (20)35)13-32(9-7-19(28)26
    (37)38)8-2-4-15-3-1-5-16(
    11-15)24(29)36/h1,3,5-6,1
    0-11,14,17,19-22,34-35H,7
    -9,12-13,28H2,(H2,29,36)(
    H,37,38)/t17-,19+,20-,21-
    ,22+/m1/s1;
    JIYDUPLVTSNGNC-BLCKVISQSA-N    		 c1cc(cc(c1)C(=O)N)C#CCN(CCC(C(=O)O)N)CC2
    CC(C(C2O)O)n3ccc4c3ncnc4Cl; NC(=O)c1cccc
    (c1)C#CCN(CCC(N)C(=O)O)CC1CC(C(O)C1O)n1c
    cc2c1ncnc2Cl; c1cc(cc(c1)C(=O)N)C#CCN(CC
    [C@@H](C(=O)O)N)C[C@H]2C[C@H]([C@@H]([C@
    @H]2O)O)n3ccc4c3ncnc4Cl; N[CH](CCN(CC#Cc
    1cccc(c1)C(N)=O)C[CH]2C[CH]([CH](O)[CH]2
    O)n3ccc4c(Cl)ncnc34)C(O)=O; N[C@@H](CCN(
    CC#Cc1cccc(c1)C(N)=O)C[C@H]2C[C@H]([C@H]
    (O)[C@@H]2O)n3ccc4c(Cl)ncnc34)C(O)=O    		 (2S)-2-amino-4-([3-(3-carbamoylphenyl)prop-2-yn-1-yl]{[(1R,2R,3S,4R)-4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]methyl}amino)butanoic acid
    12212 9XM 3 C36 H38 Br Cl N10 O8 S InChI=1S/C36H38BrClN10O8S
    /c37-26-18-28-25(17-27(26
    )38)34(51)47(20-42-28)19-
    24(49)16-29-30(6-3-7-39-2
    9)56-36(53)45-57(54,55)48
    -12-10-46(11-13-48)35(52)
    44-32-31(40-8-9-41-32)33(
    50)43-23-14-21-4-1-2-5-22
    (21)15-23/h1-2,4-5,8-9,17
    -18,20,23,29-30,39H,3,6-7
    ,10-16,19H2,(H,43,50)(H,4
    5,53)(H,41,44,52)/t29-,30
    +/m1/s1;
    LACGGYFSTYXEOM-IHLOFXLRSA-N    		 c1ccc2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N
    4CCN(CC4)S(=O)(=O)NC(=O)O[C@H]5CCCN[C@@H
    ]5CC(=O)CN6C=Nc7cc(c(cc7C6=O)Cl)Br; c1cc
    c2c(c1)CC(C2)NC(=O)c3c(nccn3)NC(=O)N4CCN
    (CC4)S(=O)(=O)NC(=O)OC5CCCNC5CC(=O)CN6C=
    Nc7cc(c(cc7C6=O)Cl)Br; Clc1cc2C(=O)N(CC(
    =O)C[CH]3NCCC[CH]3OC(=O)N[S](=O)(=O)N4CC
    N(CC4)C(=O)Nc5nccnc5C(=O)NC6Cc7ccccc7C6)
    C=Nc2cc1Br; Clc1cc2C(=O)N(CC(=O)C[C@H]3N
    CCC[C@@H]3OC(=O)N[S](=O)(=O)N4CCN(CC4)C(
    =O)Nc5nccnc5C(=O)NC6Cc7ccccc7C6)C=Nc2cc1
    Br    		 [(2~{R},3~{S})-2-[3-(7-bromanyl-6-chloranyl-4-oxidanylidene-quinazolin-3-yl)-2-oxidanylidene-propyl]piperidin-3-yl] ~{N}-[4-[[3-(2,3-dihydro-1~{H}-inden-2-ylcarbamoyl)pyrazin-2-yl]carbamoyl]piperazin-1-yl]sulfonylcarbamate
    12213 9XN 1 H4 N O2 P S InChI=1S/H4NO2PS/c1-4(2,3
    )5/h(H4,1,2,3,5);
    RJBIAAZJODIFHR-UHFFFAOYSA-N    		 N[P](O)(O)=S; NP(=S)(O)O Phosphoramidothioic O,O-acid
    12214 9XO 1 C28 H31 F N10 InChI=1S/C28H31FN10/c1-28
    (35(2)3,22-5-7-24(29)8-6-
    22)23-15-30-27(31-16-23)3
    8-11-9-37(10-12-38)26-25-
    13-20(18-39(25)34-19-32-2
    6)21-14-33-36(4)17-21/h5-
    8,13-19H,9-12H2,1-4H3/t28
    -/m0/s1;
    UDARLCIFKQITPT-NDEPHWFRSA-N    		 CC(c1ccc(cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5
    cc(cn5ncn4)c6cnn(c6)C)N(C)C; C[C@](c1ccc
    (cc1)F)(c2cnc(nc2)N3CCN(CC3)c4c5cc(cn5nc
    n4)c6cnn(c6)C)N(C)C; CN(C)[C](C)(c1ccc(F
    )cc1)c2cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)
    c6cnn(C)c6; CN(C)[C@@](C)(c1ccc(F)cc1)c2
    cnc(nc2)N3CCN(CC3)c4ncnn5cc(cc45)c6cnn(C
    )c6    		 (1~{S})-1-(4-fluorophenyl)-~{N},~{N}-dimethyl-1-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanamine
    12215 9XP
    CHEMBL4086945    		 1 C15 H17 Cl N6 InChI=1S/C15H17ClN6/c1-15
    (2,3)22-14-11(12(17)18-8-
    19-14)13(21-22)20-10-6-4-
    5-9(16)7-10/h4-8H,1-3H3,(
    H,20,21)(H2,17,18,19);
    GOBSWYSUEYZTQX-UHFFFAOYSA-N    		 CC(C)(C)n1c2c(c(ncn2)N)c(n1)Nc3cccc(c3)C
    l; C(n2nc(c1c2ncnc1N)Nc3cccc(Cl)c3)(C)(C
    )C; CC(C)(C)n1nc(Nc2cccc(Cl)c2)c3c(N)ncn
    c13    		 1-tert-butyl-N~3~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine
    12216 9XQ 0 C8 H10 N3 O2 InChI=1S/C8H9N3O2/c9-8(10
    )11-6-3-1-2-5(4-6)7(12)13
    /h1-4H,(H,12,13)(H4,9,10,
    11)/p+1;
    STUCMBRFCQKITK-UHFFFAOYSA-O    		 NC(=[NH2+])Nc1cccc(c1)C(O)=O; c1cc(cc(c1
    )NC(=[NH2+])N)C(=O)O    		 [azanyl-[(3-carboxyphenyl)amino]methylidene]azanium
    12217 9XR 4 C22 H29 N7 O14 P2 InChI=1S/C22H29N7O14P2/c2
    3-18-13-20(26-7-25-18)29(
    8-27-13)22-17(33)15(31)12
    (42-22)6-40-45(37,38)43-4
    4(35,36)39-5-11-14(30)16(
    32)21(41-11)28-10-3-1-2-9
    (4-10)19(24)34/h1-4,7-8,1
    1-12,14-17,21-22,28,30-33
    H,5-6H2,(H2,24,34)(H,35,3
    6)(H,37,38)(H2,23,25,26)/
    t11-,12-,14-,15-,16-,17-,
    21+,22-/m1/s1;
    OJEGJAIQKNCBOQ-ZLPBMXMUSA-N    		 NC(=O)c1cccc(N[C@H]2O[C@H](CO[P](O)(=O)O
    [P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3
    O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)c1;
    NC(=O)c1cccc(N[CH]2O[CH](CO[P](O)(=O)O[P
    ](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc
    5c(N)ncnc45)[CH](O)[CH]2O)c1; c1cc(cc(c1
    )NC2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(
    C(O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N; c1cc
    (cc(c1)N[C@@H]2[C@@H]([C@@H]([C@H](O2)CO
    P(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C
    @@H](O3)n4cnc5c4ncnc5N)O)O)O)O)C(=O)N; N
    C(=O)c1cc(ccc1)NC1OC(COP(=O)(O)OP(=O)(O)
    OCC2OC(n3cnc4c(N)ncnc43)C(O)C2O)C(O)C1O    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylanilino)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)
    12218 9XS 1 C22 H27 N3 O8 S InChI=1S/C22H27N3O8S/c1-9
    -16(15(10(2)26)21(30)31)2
    5-17(22(32)33)18(9)34-13-
    7-14(23-8-13)19(27)24-12-
    5-3-4-11(6-12)20(28)29/h3
    -6,9-10,13-16,18,23,26H,7
    -8H2,1-2H3,(H,24,27)(H,28
    ,29)(H,30,31)(H,32,33)/t9
    -,10-,13+,14+,15-,16-,18+
    /m1/s1;
    MLCVCXYVRPDWBV-UIRAGYLNSA-N    		 C[CH](O)[CH]([CH]1N=C([CH](S[CH]2CN[CH](
    C2)C(=O)Nc3cccc(c3)C(O)=O)[CH]1C)C(O)=O)
    C(O)=O; C[C@H]1[C@@H](C(=N[C@H]1[C@@H]([
    C@@H](C)O)C(=O)O)C(=O)O)S[C@H]2C[C@H](NC
    2)C(=O)Nc3cccc(c3)C(=O)O; CC1C(C(=NC1C(C
    (C)O)C(=O)O)C(=O)O)SC2CC(NC2)C(=O)Nc3ccc
    c(c3)C(=O)O; C[C@@H](O)[C@H]([C@@H]1N=C(
    [C@@H](S[C@@H]2CN[C@@H](C2)C(=O)Nc3cccc(
    c3)C(O)=O)[C@@H]1C)C(O)=O)C(O)=O    		 (2~{S},3~{R},4~{S})-2-[(2~{S},3~{R})-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3~{S},5~{S})-5-[(3-carboxyphenyl)carbamoyl]pyrrolidin-3-yl]sulfanyl-3-methyl-3,4-dihydro-2~{H}-pyrrole-5-carboxylic acid
    12219 9XT
    CHEMBL447664
    DB06625
    ZINC000040863182    		 1 C16 H15 N7 O InChI=1S/C16H15N7O/c1-9-7
    -10(4-5-11(9)17)8-23-15-1
    4(21-22-23)13(19-16(18)20
    -15)12-3-2-6-24-12/h2-7H,
    8,17H2,1H3,(H2,18,19,20);
    HQSBCDPYXDGTCL-UHFFFAOYSA-N    		 Cc1cc(ccc1N)Cn2c3c(c(nc(n3)N)c4ccco4)nn2
    ; Cc1cc(Cn2nnc3c2nc(N)nc3c4occc4)ccc1N    		 3-[(4-azanyl-3-methyl-phenyl)methyl]-7-(furan-2-yl)-[1,2,3]triazolo[4,5-d]pyrimidin-5-amine
    12220 9XU 1 C24 H22 N2 O5 InChI=1S/C24H22N2O5/c1-14
    -16(22(29)21-18(27)9-6-10
    -19(21)28)11-12-17-20(14)
    23(30)26(24(31)25(17)2)13
    -15-7-4-3-5-8-15/h3-5,7-8
    ,11-12,27H,6,9-10,13H2,1-
    2H3;
    WOMKWUPMJGUMOM-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)Cc3ccccc3)C(=
    O)C4=C(CCCC4=O)O; CN1C(=O)N(Cc2ccccc2)C(
    =O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O    		 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(phenylmethyl)quinazoline-2,4-dione
    12221 9XV
    CHEMBL2324597
    ZINC000095583191    		 1 C16 H18 Cl N5 InChI=1S/C16H18ClN5/c1-16
    (2,3)22-15-13(14(18)19-9-
    20-15)12(21-22)8-10-5-4-6
    -11(17)7-10/h4-7,9H,8H2,1
    -3H3,(H2,18,19,20);
    VYDBKDXQXXHCLQ-UHFFFAOYSA-N    		 c1(ncnc2c1c(nn2C(C)(C)C)Cc3cc(Cl)ccc3)N;
    CC(C)(C)n1nc(Cc2cccc(Cl)c2)c3c(N)ncnc13
    ; CC(C)(C)n1c2c(c(n1)Cc3cccc(c3)Cl)c(ncn
    2)N    		 1-tert-butyl-3-[(3-chlorophenyl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    12222 9XW
    CHEMBL2105747
    DB12203
    ZINC000013986943    		 1 C19 H26 N4 O4 S InChI=1S/C19H26N4O4S/c1-1
    9(25)5-7-23(8-6-19)18(24)
    21-17-20-15-14(26-2)4-3-1
    3(16(15)28-17)22-9-11-27-
    12-10-22/h3-4,25H,5-12H2,
    1-2H3,(H,20,21,24);
    XNBRWUQWSKXMPW-UHFFFAOYSA-N    		 CC1(CCN(CC1)C(=O)Nc2nc3c(ccc(c3s2)N4CCOC
    C4)OC)O; COc1ccc(N2CCOCC2)c3sc(NC(=O)N4C
    CC(C)(O)CC4)nc13    		 ~{N}-(4-methoxy-7-morpholin-4-yl-1,3-benzothiazol-2-yl)-4-methyl-4-oxidanyl-piperidine-1-carboxamide
    12223 9XX 25 C38 H74 O4 InChI=1S/C38H74O4/c1-5-7-
    9-11-13-14-15-16-17-18-19
    -24-28-32-37(39)41-34-36(
    4)42-38(40)33-29-25-21-20
    -23-27-31-35(3)30-26-22-1
    2-10-8-6-2/h35-36H,5-34H2
    ,1-4H3/t35-,36-/m0/s1;
    LWLNRPPCJIGPLI-ZPGRZCPFSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](C)OC(=O)CCCCC
    CCC[CH](C)CCCCCCCC; CCCCCCCCCCCCCCCC(=O)
    OCC(C)OC(=O)CCCCCCCCC(C)CCCCCCCC; CCCCCC
    CCCCCCCCCC(=O)OC[C@H](C)OC(=O)CCCCCCCC[C
    @@H](C)CCCCCCCC; C(CCC(OC(COC(CCCCCCCCCC
    CCCCC)=O)C)=O)CCCCCC(CCCCCCCC)C    		 (2S)-1-(hexadecanoyloxy)propan-2-yl (10S)-10-methyloctadecanoate;
    (S)-1-(palmitoyloxy)propan-2-yl (S)-10-methyloctadecanoate
    12224 9XY
    CHEMBL1093458
    ZINC000022056306    		 4 C25 H27 N O2 InChI=1S/C25H27NO2/c1-3-2
    4(19-7-5-4-6-8-19)25(20-9
    -13-22(27)14-10-20)21-11-
    15-23(16-12-21)28-18-17-2
    6-2/h4-16,26-27H,3,17-18H
    2,1-2H3/b25-24-;
    MHJBZVSGOZTKRH-IZHYLOQSSA-N    		 CC/C(=C(\c1ccc(cc1)O)/c2ccc(cc2)OCCNC)/c
    3ccccc3; CNCCOc1ccc(cc1)\C(=C(\CC)c2cccc
    c2)c3ccc(cc3)O; CCC(c1ccccc1)=C(c2ccc(O)
    cc2)c3ccc(OCCNC)cc3; CC/C(c1ccccc1)=C(c2
    ccc(O)cc2)/c3ccc(OCCNC)cc3; CCC(=C(c1ccc
    (cc1)O)c2ccc(cc2)OCCNC)c3ccccc3    		 Endoxifen;
    4-[(1Z)-1-{4-[2-(methylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol
    12225 9XZ
    CHEMBL4588560
    ZINC000230472775    		 1 C11 H10 N6 S InChI=1S/C11H10N6S/c1-17-
    15-11(14-16-17)9-4-8(5-13
    -10(9)12)7-2-3-18-6-7/h2-
    6H,1H3,(H2,12,13);
    SYTWVNLAKXLKOD-UHFFFAOYSA-N    		 Cn1nc(nn1)c2cc(cnc2N)c3ccsc3; Cn1nnc(n1)
    c2cc(cnc2N)c3cscc3    		 3-(2-methyltetrazol-5-yl)-5-(3-thienyl)pyridin-2-amine
    12226 9Y0
    ZINC000032838054    		 62 C39 H76 N O8 P InChI=1S/C39H76NO8P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    1-23-25-27-29-31-38(41)45
    -35-37(36-47-49(43,44)46-
    34-33-40)48-39(42)32-30-2
    8-26-24-22-19-16-14-12-10
    -8-6-4-2/h17-18,37H,3-16,
    19-36,40H2,1-2H3,(H,43,44
    )/b18-17-/t37-/m1/s1;
    DVXMEPWDARXHCX-OTMQOFQLSA-N    		 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC
    C\C=C/CCCCCCCC)CO[P](O)(=O)OCCN; CCCCCCC
    CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C
    CCCCCCC)COP(=O)(O)OCCN; NCCOP(=O)(O)OCC(
    COC(=O)CCCCCCC[C@H]=[C@H]CCCCCCCC)OC(CCC
    CCCCCCCCCCCC)=O; CCCCCCCCCCCCCCCC(=O)OC(
    COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN
    ; CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCC
    CCC=CCCCCCCCC)CO[P](O)(=O)OCCN    		 (2R)-3-(((2-aminoethoxy)(hydroxy)phosphoryl)oxy)-2-(palmitoyloxy)propyl (E)-octadec-9-enoate
    12227 9Y1
    CHEMBL4080650    		 6 C14 H7 F4 N3 O2 S InChI=1S/C14H7F4N3O2S/c15
    -8-3-1-7(2-4-8)9-5-11(14(
    16,17)18)21(20-9)13-19-10
    (6-24-13)12(22)23/h1-6H,(
    H,22,23);
    QJOXPOLQKMNMLN-UHFFFAOYSA-N    		 c1cc(ccc1c2cc(n(n2)c3nc(cs3)C(=O)O)C(F)(
    F)F)F; OC(=O)c1csc(n1)n2nc(cc2C(F)(F)F)c
    3ccc(F)cc3; c3(F)ccc(c2nn(c1nc(cs1)C(O)=
    O)c(C(F)(F)F)c2)cc3    		 2-[3-(4-fluorophenyl)-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
    12228 9Y2
    CHEMBL1671936
    ZINC000035308313    		 2 C16 H17 F2 N3 O2 S InChI=1S/C16H17F2N3O2S/c1
    -16(2,3)8-12(22)20-13-10(
    17)6-9(7-11(13)18)14(23)2
    1-15-19-4-5-24-15/h4-7H,8
    H2,1-3H3,(H,20,22)(H,19,2
    1,23);
    KEUJAGGJGBWRFC-UHFFFAOYSA-N    		 CC(C)(C)CC(=O)Nc1c(cc(cc1F)C(=O)Nc2nccs2
    )F; CC(C)(C)CC(=O)Nc1c(F)cc(cc1F)C(=O)Nc
    2sccn2    		 4-(3,3-dimethylbutanoylamino)-3,5-bis(fluoranyl)-~{N}-(1,3-thiazol-2-yl)benzamide
    12229 9Y3
    CHEMBL2289233
    ZINC000013523661    		 1 C9 H8 O InChI=1S/C9H8O/c10-8-4-7-
    9-5-2-1-3-6-9/h1-8H/b7-4-;
    KJPRLNWUNMBNBZ-DAXSKMNVSA-N    		 O=C\C=C/c1ccccc1; c1ccc(cc1)/C=C\C=O; O=
    CC=Cc1ccccc1; c1ccc(cc1)C=CC=O; c1cccc(c
    1)[C@H]=CC=O    		 (2Z)-3-phenylprop-2-enal;
    Cis-Cinnamaldehyde
    12230 9Y4 3 C16 H18 N2 O InChI=1S/C16H18N2O/c1-13-
    7-9-14(10-8-13)11-18-16(1
    9)12-17-15-5-3-2-4-6-15/h
    2-10,17H,11-12H2,1H3,(H,1
    8,19);
    VRFYXFGMPCGHJQ-UHFFFAOYSA-N    		 Cc1ccc(cc1)CNC(=O)CNc1ccccc1; Cc1ccc(cc1
    )CNC(=O)CNc2ccccc2; Cc1ccc(CNC(=O)CNc2cc
    ccc2)cc1    		 N-[(4-methylphenyl)methyl]-N~2~-phenylglycinamide
    12231 9Y5 1 C16 H12 Cl N3 O2 S InChI=1S/C16H12ClN3O2S/c1
    -10-15-16(20(18-10)12-6-4
    -5-11(17)9-12)13-7-2-3-8-
    14(13)23(21,22)19-15/h2-9
    ,19H,1H3;
    PGEMRAFLCFQXOJ-UHFFFAOYSA-N    		 Cc1nn(c2cccc(Cl)c2)c3c1N[S](=O)(=O)c4ccc
    cc34; Cc1c2c(n(n1)c3cccc(c3)Cl)-c4ccccc4
    S(=O)(=O)N2    		 1-(3-chlorophenyl)-3-methyl-4~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
    12232 9Y6
    CHEMBL293492
    DB14184
    ZINC000001532777    		 13 C9 H8 O InChI=1S/C9H8O/c10-8-4-7-
    9-5-2-1-3-6-9/h1-8H/b7-4+;
    KJPRLNWUNMBNBZ-QPJJXVBHSA-N    		 O=CC=Cc1ccccc1; c1ccc(cc1)/C=C/C=O; O=C/
    C=C/c1ccccc1; c1ccc(cc1)C=CC=O; c1cccc(c
    1)C=[C@H]C=O    		 (2E)-3-phenylprop-2-enal;
    Trans-Cinnamaldehyde
    12233 9Y7
    CHEMBL4076973    		 9 C20 H14 F2 N4 O5 S2 InChI=1S/C20H14F2N4O5S2/c
    21-14-6-3-11(8-15(14)22)1
    7-13(7-10-1-4-12(5-2-10)3
    3(23,30)31)18(27)26(25-17
    )20-24-16(9-32-20)19(28)2
    9/h1-6,8-9,27H,7H2,(H,28,
    29)(H2,23,30,31);
    HADCVZAHKWNLJA-UHFFFAOYSA-N    		 c1cc(ccc1Cc2c(nn(c2O)c3nc(cs3)C(=O)O)c4c
    cc(c(c4)F)F)S(=O)(=O)N; c2(Cc1ccc(S(N)(=
    O)=O)cc1)c(O)n(nc2c3cc(c(cc3)F)F)c4scc(n
    4)C(=O)O; N[S](=O)(=O)c1ccc(Cc2c(O)n(nc2
    c3ccc(F)c(F)c3)c4scc(n4)C(O)=O)cc1    		 2-{3-(3,4-difluorophenyl)-5-hydroxy-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
    12234 9Y8 1 C16 H12 F N3 O2 S InChI=1S/C16H12FN3O2S/c1-
    20-16-14(10-6-8-11(17)9-7
    -10)18-19-15(16)12-4-2-3-
    5-13(12)23(20,21)22/h2-9H
    ,1H3,(H,18,19);
    OSQLSVPHQBUWFI-UHFFFAOYSA-N    		 CN1c2c([nH]nc2c3ccc(F)cc3)c4ccccc4[S]1(=
    O)=O; CN1c2c([nH]nc2c3ccc(cc3)F)-c4ccccc
    4S1(=O)=O    		 3-(4-fluorophenyl)-4-methyl-1~{H}-pyrazolo[4,3-c][1,2]benzothiazine 5,5-dioxide
    12235 9Y9
    CHEMBL1835923
    ZINC000072122711    		 4 C25 H33 F N2 O5 S InChI=1S/C25H33FN2O5S/c1-
    17-12-19-14-20(26)10-11-2
    3(19)34(31,32)28(15-17)16
    -22(29)21(13-18-8-6-5-7-9
    -18)27-24(30)33-25(2,3)4/
    h5-11,14,17,21-22,29H,12-
    13,15-16H2,1-4H3,(H,27,30
    )/t17-,21-,22+/m0/s1;
    KMJVCYPPUACVBA-BULFRSBZSA-N    		 O=C(OC(C)(C)C)NC(Cc1ccccc1)C(O)CN3CC(Cc2
    c(ccc(F)c2)S3(=O)=O)C; CC1Cc2cc(ccc2S(=O
    )(=O)N(C1)CC(C(Cc3ccccc3)NC(=O)OC(C)(C)C
    )O)F; C[CH]1CN(C[CH](O)[CH](Cc2ccccc2)NC
    (=O)OC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1;
    C[C@@H]1CN(C[C@@H](O)[C@H](Cc2ccccc2)NC(
    =O)OC(C)(C)C)[S](=O)(=O)c3ccc(F)cc3C1; C
    [C@H]1Cc2cc(ccc2S(=O)(=O)[N@@](C1)C[C@H]
    ([C@H](Cc3ccccc3)NC(=O)OC(C)(C)C)O)F    		 tert-butyl {(2S,3R)-4-[(4S)-7-fluoro-4-methyl-1,1-dioxido-4,5-dihydro-1,2-benzothiazepin-2(3H)-yl]-3-hydroxy-1-phenylbutan-2-yl}carbamate
    12236 9YA
    CHEMBL4081890    		 4 C30 H26 N4 O4 S2 InChI=1S/C30H26N4O4S2/c31
    -40(37,38)24-13-11-19(12-
    14-24)15-25-27(16-20-9-10
    -20)34(30-32-26(18-39-30)
    29(35)36)33-28(25)23-8-4-
    7-22(17-23)21-5-2-1-3-6-2
    1/h1-8,11-14,17-18,20H,9-
    10,15-16H2,(H,35,36)(H2,3
    1,37,38);
    ALJORCZKMBZYCR-UHFFFAOYSA-N    		 c1ccc(cc1)c2cccc(c2)c3c(c(n(n3)c4nc(cs4)
    C(=O)O)CC5CC5)Cc6ccc(cc6)S(=O)(=O)N; c1(
    cccc(c1)c5c(Cc2ccc(S(N)(=O)=O)cc2)c(CC3C
    C3)n(c4nc(cs4)C(O)=O)n5)c6ccccc6; N[S](=
    O)(=O)c1ccc(Cc2c(CC3CC3)n(nc2c4cccc(c4)c
    5ccccc5)c6scc(n6)C(O)=O)cc1    		 2-{3-([1,1'-biphenyl]-3-yl)-5-(cyclopropylmethyl)-4-[(4-sulfamoylphenyl)methyl]-1H-pyrazol-1-yl}-1,3-thiazole-4-carboxylic acid
    12237 9YB 5 C30 H32 N4 O5 InChI=1S/C30H32N4O5/c1-39
    -27-12-11-21(22-9-5-6-10-
    23(22)27)18-33-14-13-26-2
    4(19-33)29(32-34(26)15-16
    -35)30(38)31-25(17-28(36)
    37)20-7-3-2-4-8-20/h2-12,
    25,35H,13-19H2,1H3,(H,31,
    38)(H,36,37)/t25-/m1/s1;
    FEINFPMXJVPOSJ-RUZDIDTESA-N    		 COc1ccc(CN2CCc3n(CCO)nc(C(=O)N[C@H](CC(O
    )=O)c4ccccc4)c3C2)c5ccccc15; COc1ccc(CN2
    CCc3n(CCO)nc(C(=O)N[CH](CC(O)=O)c4ccccc4
    )c3C2)c5ccccc15; COc1ccc(c2c1cccc2)CN3CC
    c4c(c(nn4CCO)C(=O)NC(CC(=O)O)c5ccccc5)C3
    ; COc1ccc(c2c1cccc2)CN3CCc4c(c(nn4CCO)C(
    =O)N[C@H](CC(=O)O)c5ccccc5)C3    		 (3~{R})-3-[[1-(2-hydroxyethyl)-5-[(4-methoxynaphthalen-1-yl)methyl]-6,7-dihydro-4~{H}-pyrazolo[4,3-c]pyridin-3-yl]carbonylamino]-3-phenyl-propanoic acid
    12238 9YC 1 C12 H14 N3 O7 P InChI=1S/C12H14N3O7P/c1-7
    -11(16)9(5-15-10(2-3-13)1
    2(17)18)8(4-14-7)6-22-23(
    19,20)21/h4,16H,2,5-6H2,1
    H3,(H,17,18)(H2,19,20,21)
    /b15-10+;
    RXBCHSOWMGDFEL-XNTDXEJSSA-N    		 Cc1ncc(CO[P](O)(O)=O)c(CN=C(CC#N)C(O)=O)
    c1O; Cc1c(c(c(cn1)COP(=O)(O)O)CN=C(CC#N)
    C(=O)O)O; Cc1c(c(c(cn1)COP(=O)(O)O)C/N=C
    (\CC#N)/C(=O)O)O    		 (2~{E})-3-cyano-2-[[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylimino]propanoic acid
    12239 9YD
    CHEMBL4079370    		 3 C13 H7 F2 N3 O3 S InChI=1S/C13H7F2N3O3S/c14
    -7-2-1-6(3-8(7)15)9-4-11(
    19)18(17-9)13-16-10(5-22-
    13)12(20)21/h1-5,19H,(H,2
    0,21);
    YXHFYWFEFKHGGF-UHFFFAOYSA-N    		 OC(=O)c1csc(n1)n2nc(cc2O)c3ccc(F)c(F)c3;
    c1(F)c(F)cc(cc1)c3cc(n(c2scc(n2)C(O)=O)
    n3)O; c1cc(c(cc1c2cc(n(n2)c3nc(cs3)C(=O)
    O)O)F)F    		 2-[3-(3,4-difluorophenyl)-5-hydroxy-1H-pyrazol-1-yl]-1,3-thiazole-4-carboxylic acid
    12240 9YE
    CHEMBL3353420
    ZINC000299830306    		 5 C23 H25 N O3 InChI=1S/C23H25NO3/c1-13(
    2)11-12-27-18-10-5-7-15-1
    9(18)22-21(23(15)26)20-16
    (24(22)14(3)4)8-6-9-17(20
    )25/h5,7,10-11,14H,6,8-9,
    12H2,1-4H3;
    IGWUYWFNHIJBBD-UHFFFAOYSA-N    		 CC(C)n1c2CCCC(=O)c2c3C(=O)c4cccc(OCC=C(C
    )C)c4c13; CC(C)n1c2c(c3c1-c4c(cccc4OCC=C
    (C)C)C3=O)C(=O)CCC2    		 4-(3-methylbut-2-enoxy)-5-propan-2-yl-7,8-dihydro-6~{H}-indeno[1,2-b]indole-9,10-dione
    12241 9YF 132 C44 H85 O13 P InChI=1S/C44H85O13P/c1-4-
    6-8-10-12-13-14-15-16-17-
    19-23-28-32-38(46)56-36(3
    4-55-58(52,53)57-44-42(50
    )40(48)39(47)41(49)43(44)
    51)33-54-37(45)31-27-24-2
    0-22-26-30-35(3)29-25-21-
    18-11-9-7-5-2/h35-36,39-4
    4,47-51H,4-34H2,1-3H3,(H,
    52,53)/t35-,36+,39-,40+,4
    1+,42+,43-,44-/m0/s1;
    GRDWPDVMAXODDM-LZYRCPELSA-N    		 CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC
    C[C@@H](C)CCCCCCCCC)COP(=O)(O)OC1[C@@H](
    [C@@H](C([C@H]([C@@H]1O)O)O)O)O; P(O)(OC
    1C(C(C(C(O)C1O)O)O)O)(OCC(COC(CCCCCCCC(C
    )CCCCCCCCC)=O)OC(=O)CCCCCCCCCCCCCCC)=O;
    CCCCCCCCCCCCCCCC(=O)O[CH](COC(=O)CCCCCCC
    [CH](C)CCCCCCCCC)CO[P](O)(=O)O[CH]1[CH](
    O)[CH](O)[CH](O)[CH](O)[CH]1O; CCCCCCCCC
    CCCCCCC(=O)OC(COC(=O)CCCCCCCC(C)CCCCCCCC
    C)COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O; CCCC
    CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC[C@
    @H](C)CCCCCCCCC)CO[P](O)(=O)O[C@@H]1[C@@
    H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1O    		 (2R)-2-(hexadecanoyloxy)-3-{[(S)-hydroxy{[(1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl]oxy}phosphoryl]oxy}propyl (9S)-9-methyloctadecanoate
    12242 9YG
    CHEMBL4799852    		 1 C18 H20 N6 InChI=1S/C18H20N6/c1-18(2
    ,3)24-17-15(16(19)21-10-2
    2-17)14(23-24)8-11-9-20-1
    3-7-5-4-6-12(11)13/h4-7,9
    -10,20H,8H2,1-3H3,(H2,19,
    21,22);
    WCMDCDJLTSDNJF-UHFFFAOYSA-N    		 CC(C)(C)n1nc(Cc2c[nH]c3ccccc23)c4c(N)ncn
    c14; CC(C)(C)n1c2c(c(n1)Cc3c[nH]c4c3cccc
    4)c(ncn2)N; c1(ncnc2c1c(nn2C(C)(C)C)Cc4c
    3c(cccc3)nc4)N    		 1-tert-butyl-3-[(1H-indol-3-yl)methyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    12243 9YH 8 C22 H28 N2 O6 S InChI=1S/C22H28N2O6S/c1-3
    0-18-8-5-7-17(22(18)29)13
    -24(15-21(27)28)11-10-23(
    14-20(25)26)12-16-6-3-4-9
    -19(16)31-2/h3-9,29H,10-1
    5H2,1-2H3,(H,25,26)(H,27,
    28);
    WFZIZUYYKZMMKQ-UHFFFAOYSA-N    		 COc1cccc(c1O)CN(CCN(Cc2ccccc2SC)CC(=O)O)
    CC(=O)O; COc1cccc(CN(CCN(CC(O)=O)Cc2cccc
    c2SC)CC(O)=O)c1O    		 2-[2-[2-hydroxy-2-oxoethyl-[(3-methoxy-2-oxidanyl-phenyl)methyl]amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid
    12244 9YI 1 C25 H24 N2 O5 InChI=1S/C25H24N2O5/c1-15
    -17(23(30)22-19(28)9-6-10
    -20(22)29)11-12-18-21(15)
    24(31)27(25(32)26(18)2)14
    -13-16-7-4-3-5-8-16/h3-5,
    7-8,11-12,28H,6,9-10,13-1
    4H2,1-2H3;
    GZAFFHHHKALSDD-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)CCc3ccccc3)C(
    =O)C4=C(CCCC4=O)O; CN1C(=O)N(CCc2ccccc2)
    C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O    		 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(2-phenylethyl)quinazoline-2,4-dione
    12245 9YJ
    CHEMBL4065764    		 1 C15 H16 Cl N5 S InChI=1S/C15H16ClN5S/c1-1
    5(2,3)21-13-11(12(17)18-8
    -19-13)14(20-21)22-10-6-4
    -5-9(16)7-10/h4-8H,1-3H3,
    (H2,17,18,19);
    PNPUVQZAAVTLKS-UHFFFAOYSA-N    		 CC(C)(C)n1nc(Sc2cccc(Cl)c2)c3c(N)ncnc13;
    c1(N)ncnc2c1c(nn2C(C)(C)C)Sc3cc(Cl)ccc3
    ; CC(C)(C)n1c2c(c(ncn2)N)c(n1)Sc3cccc(c3
    )Cl    		 1-tert-butyl-3-[(3-chlorophenyl)sulfanyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    12246 9YK 4 C21 H26 N2 O6 S InChI=1S/C21H26N2O6S/c1-3
    0-18-8-3-2-5-15(18)11-22(
    13-19(25)26)9-10-23(14-20
    (27)28)12-16-6-4-7-17(24)
    21(16)29/h2-8,24,29H,9-14
    H2,1H3,(H,25,26)(H,27,28);
    CCWNBVUPGJNFLR-UHFFFAOYSA-N    		 CSc1ccccc1CN(CCN(Cc2cccc(c2O)O)CC(=O)O)C
    C(=O)O; CSc1ccccc1CN(CCN(CC(O)=O)Cc2cccc
    (O)c2O)CC(O)=O    		 2-[2-[[2,3-bis(oxidanyl)phenyl]methyl-(2-hydroxy-2-oxoethyl)amino]ethyl-[(2-methylsulfanylphenyl)methyl]amino]ethanoic acid
    12247 9YL
    ZINC000000391792    		 1 C5 H10 O3 InChI=1S/C5H10O3/c1-3-8-5
    (7)4(2)6/h4,6H,3H2,1-2H3/
    t4-/m1/s1;
    LZCLXQDLBQLTDK-SCSAIBSYSA-N    		 CCOC(=O)[CH](C)O; CCOC(=O)[C@@H](C)O; CC
    OC(=O)C(C)O    		 ethyl (2R)-2-oxidanylpropanoate;
    Ethyl lactate
    12248 9YM 6 C14 H24 N3 O8 P InChI=1S/C14H24N3O8P/c1-6
    -11(18)8(7(3-16-6)5-25-26
    (22,23)24)4-17-10-2-9(15)
    12(19)14(21)13(10)20/h3,9
    -10,12-14,17-21H,2,4-5,15
    H2,1H3,(H2,22,23,24)/t9-,
    10+,12+,13-,14-/m0/s1;
    QHLVFXGQUJCQEL-MYALOSSISA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)CNC2CC(C(C(C2O)
    O)O)N)O; OP(O)(=O)OCc1cnc(c(c1CNC2C(C(C(
    O)C(N)C2)O)O)O)C; Cc1ncc(CO[P](O)(O)=O)c
    (CN[CH]2C[CH](N)[CH](O)[CH](O)[CH]2O)c1O
    ; Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H]2C[C@
    @H]([C@H]([C@@H]([C@H]2O)O)O)N)O; Cc1ncc
    (CO[P](O)(O)=O)c(CN[C@@H]2C[C@H](N)[C@@H
    ](O)[C@H](O)[C@H]2O)c1O    		 [4-({[(1R,2S,3S,4R,5S)-5-amino-2,3,4-trihydroxycyclohexyl]amino}methyl)-5-hydroxy-6-methylpyridin-3-yl]methyl dihydrogen phosphate
    12249 9YN 2 C16 H25 N7 O4 InChI=1S/C16H25N7O4/c1-7(
    2)3-8(17)15(26)22-10-12(2
    5)9(4-24)27-16(10)23-6-21
    -11-13(18)19-5-20-14(11)2
    3/h5-10,12,16,24-25H,3-4,
    17H2,1-2H3,(H,22,26)(H2,1
    8,19,20)/t8-,9+,10+,12+,1
    6+/m0/s1;
    NMAIYRCXMINABF-GBPQWNHNSA-N    		 CC(C)C[C@@H](C(=O)N[C@@H]1[C@@H]([C@H](O
    [C@H]1n2cnc3c2ncnc3N)CO)O)N; CC(C)CC(C(=
    O)NC1C(C(OC1n2cnc3c2ncnc3N)CO)O)N; CC(C)
    C[C@H](N)C(=O)N[C@@H]1[C@H](O)[C@@H](CO)
    O[C@H]1n2cnc3c(N)ncnc23; CC(C)C[CH](N)C(
    =O)N[CH]1[CH](O)[CH](CO)O[CH]1n2cnc3c(N)
    ncnc23    		 (2~{S})-~{N}-[(2~{R},3~{R},4~{S},5~{R})-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]-2-azanyl-4-methyl-pentanamide
    12250 9YO 1 C19 H18 Cl N3 O2 S InChI=1S/C19H18ClN3O2S/c1
    -12-7-8-18-14(9-12)15(17-
    10-21-13(2)22-17)11-23(18
    )26(24,25)19-6-4-3-5-16(1
    9)20/h3-9,11,17H,10H2,1-2
    H3,(H,21,22)/t17-/m0/s1;
    QKLXECCUITXSOU-KRWDZBQOSA-N    		 Cc1ccc2n(cc([CH]3CNC(=N3)C)c2c1)[S](=O)(
    =O)c4ccccc4Cl; c4(S(=O)(n3c1ccc(C)cc1c(C
    2CNC(C)=N2)c3)=O)ccccc4Cl; Cc1ccc2c(c1)c
    (cn2S(=O)(=O)c3ccccc3Cl)C4CNC(=N4)C; Cc1
    ccc2c(c1)c(cn2S(=O)(=O)c3ccccc3Cl)[C@@H]
    4CNC(=N4)C; Cc1ccc2n(cc([C@@H]3CNC(=N3)C
    )c2c1)[S](=O)(=O)c4ccccc4Cl    		 1-[(2-chlorophenyl)sulfonyl]-5-methyl-3-[(4R)-2-methyl-4,5-dihydro-1H-imidazol-4-yl]-1H-indole
    12251 9YP 4 C12 H21 N5 O9 P2 InChI=1S/C12H21N5O9P2/c13
    -12-15-10-9(11(18)16-12)1
    4-6-17(10)3-8(5-26-7-28(2
    2,23)24)4-25-1-2-27(19,20
    )21/h6,8H,1-5,7H2,(H2,19,
    20,21)(H2,22,23,24)(H3,13
    ,15,16,18)/t8-/m1/s1;
    VTOAZXSSULBZBZ-MRVPVSSYSA-N    		 c1nc2c(n1CC(COCCP(=O)(O)O)COCP(=O)(O)O)N
    =C(NC2=O)N; c1nc2c(n1C[C@H](COCCP(=O)(O)
    O)COCP(=O)(O)O)N=C(NC2=O)N; NC1=Nc2n(C[C
    @H](COCC[P](O)(O)=O)COC[P](O)(O)=O)cnc2C
    (=O)N1; NC1=Nc2n(C[CH](COCC[P](O)(O)=O)C
    OC[P](O)(O)=O)cnc2C(=O)N1; O=P(O)(O)CCOC
    C(COCP(=O)(O)O)Cn1cnc2c1N=C(N)NC2=O    		 {[(2R)-2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methyl]-3-(2-phosphonoethoxy)propoxy]methyl}phosphonic acid
    12252 9YQ
    CHEMBL4206831    		 1 C30 H29 N7 O3 InChI=1S/C30H29N7O3/c1-5-
    26(38)32-20-9-7-19(8-10-2
    0)28(39)33-21-11-13-22(14
    -12-21)34-30-31-17-25-27(
    35-30)36(3)24-15-6-18(2)1
    6-23(24)29(40)37(25)4/h6-
    17H,5H2,1-4H3,(H,32,38)(H
    ,33,39)(H,31,34,35);
    KGXBCWANASZZQG-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)C(=O)Nc2ccc(Nc3ncc4N(C
    )C(=O)c5cc(C)ccc5N(C)c4n3)cc2; CCC(=O)Nc
    1ccc(cc1)C(=O)Nc2ccc(cc2)Nc3ncc4c(n3)N(c
    5ccc(cc5C(=O)N4C)C)C    		 4-(propanoylamino)-~{N}-[4-[(5,8,11-trimethyl-6-oxidanylidene-pyrimido[4,5-b][1,4]benzodiazepin-2-yl)amino]phenyl]benzamide
    12253 9YR
    ZINC000020220601    		 3 C6 H6 O5 S2 InChI=1S/C6H6O5S2/c1-11-6
    (7)5-4(2-3-12-5)13(8,9)10
    /h2-3H,1H3,(H,8,9,10);
    AYKJLZKNHNYZON-UHFFFAOYSA-N    		 COC(=O)c1c(ccs1)S(=O)(=O)O; COC(=O)c1scc
    c1[S](O)(=O)=O; OS(=O)(=O)c1ccsc1C(=O)OC    		 2-(methoxycarbonyl)thiophene-3-sulfonic acid
    12254 9YS
    CHEMBL4079743    		 2 C23 H23 N5 O2 S InChI=1S/C23H23N5O2S/c1-2
    4-23(30)18-12-25-22(28-16
    -7-8-19-21(10-16)31-14-26
    -19)11-20(18)27-17(13-29)
    9-15-5-3-2-4-6-15/h2-8,10
    -12,14,17,29H,9,13H2,1H3,
    (H,24,30)(H2,25,27,28)/t1
    7-/m0/s1;
    MPNICXIXNBEDOD-KRWDZBQOSA-N    		 CNC(=O)c1cnc(Nc2ccc3ncsc3c2)cc1N[C@H](CO
    )Cc4ccccc4; C(Cc1ccccc1)(CO)Nc2c(cnc(c2)
    Nc3cc4scnc4cc3)C(=O)NC; CNC(=O)c1cnc(Nc2
    ccc3ncsc3c2)cc1N[CH](CO)Cc4ccccc4; CNC(=
    O)c1cnc(cc1NC(Cc2ccccc2)CO)Nc3ccc4c(c3)s
    cn4; CNC(=O)c1cnc(cc1N[C@@H](Cc2ccccc2)C
    O)Nc3ccc4c(c3)scn4    		 6-[(1,3-benzothiazol-6-yl)amino]-4-{[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino}-N-methylpyridine-3-carboxamide
    12255 9YT
    ZINC000001530424    		 4 C6 H12 N2 O3 InChI=1S/C6H12N2O3/c1-4(9
    )8-3-2-5(7)6(10)11/h5H,2-
    3,7H2,1H3,(H,8,9)(H,10,11
    )/t5-/m0/s1;
    YLZRFVZUZIJABA-YFKPBYRVSA-N    		 CC(=O)NCCC(C(=O)O)N; CC(=O)NCC[CH](N)C(O
    )=O; CC(=O)NCC[C@@H](C(=O)O)N; CC(=O)NCC
    [C@H](N)C(O)=O    		 (2~{S})-4-acetamido-2-azanyl-butanoic acid
    12256 9YU
    ZINC000016052118    		 4 C15 H32 O8 InChI=1S/C15H32O8/c1-17-4
    -5-19-8-9-21-12-13-23-15-
    14-22-11-10-20-7-6-18-3-2
    -16/h16H,2-15H2,1H3;
    AGWKUHGLWHMYTG-UHFFFAOYSA-N    		 COCCOCCOCCOCCOCCOCCOCCO 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
    12257 9YV
    CHEMBL4096246    		 4 C26 H30 N6 O2 InChI=1S/C26H30N6O2/c1-32
    -13-11-21(12-14-32)31-26(
    34)19-7-9-20(10-8-19)30-2
    4-15-23(22(17-29-24)25(27
    )33)28-16-18-5-3-2-4-6-18
    /h2-10,15,17,21H,11-14,16
    H2,1H3,(H2,27,33)(H,31,34
    )(H2,28,29,30);
    NYSLPKXXILEKDL-UHFFFAOYSA-N    		 c2(C(=O)NC1CCN(CC1)C)ccc(cc2)Nc3ncc(c(c3
    )NCc4ccccc4)C(=O)N; CN1CCC(CC1)NC(=O)c2c
    cc(cc2)Nc3cc(c(cn3)C(=O)N)NCc4ccccc4; CN
    1CCC(CC1)NC(=O)c2ccc(Nc3cc(NCc4ccccc4)c(
    cn3)C(N)=O)cc2    		 4-(benzylamino)-6-({4-[(1-methylpiperidin-4-yl)carbamoyl]phenyl}amino)pyridine-3-carboxamide
    12258 9YW 5 C8 H14 O8 InChI=1S/C8H14O8/c9-1-3-5
    (12)6(13)7(14)8(16-3)15-2
    -4(10)11/h3,5-9,12-14H,1-
    2H2,(H,10,11)/t3-,5-,6+,7
    -,8+/m1/s1;
    CEXKKLVRUODYGY-VDUCJHRSSA-N    		 OC[CH]1O[CH](OCC(O)=O)[CH](O)[CH](O)[CH]
    1O; C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1
    )OCC(=O)O)O)O)O)O; C(C1C(C(C(C(O1)OCC(=O
    )O)O)O)O)O; OC[C@H]1O[C@H](OCC(O)=O)[C@H
    ](O)[C@@H](O)[C@@H]1O    		 (alpha-D-glucopyranosyloxy)acetic acid;
    Glucosylglycolate;
    (alpha-D-glucosyloxy)acetic acid;
    (D-glucosyloxy)acetic acid;
    (glucosyloxy)acetic acid
    12259 9YX
    ZINC000013213457    		 2 C11 H15 N2 O7 P S InChI=1S/C11H15N2O7PS/c1-
    5-9(14)8(10-13-7(4-22-10)
    11(15)16)6(2-12-5)3-20-21
    (17,18)19/h2,7,10,13-14H,
    3-4H2,1H3,(H,15,16)(H2,17
    ,18,19)/t7-,10+/m1/s1;
    CXFXHBNEDOKOBZ-XCBNKYQSSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)C2NC(CS2)C(=O)O
    )O; Cc1ncc(CO[P](O)(O)=O)c([C@H]2N[C@H](
    CS2)C(O)=O)c1O; Cc1ncc(CO[P](O)(O)=O)c([
    CH]2N[CH](CS2)C(O)=O)c1O; Cc1c(c(c(cn1)C
    OP(=O)(O)O)[C@H]2N[C@H](CS2)C(=O)O)O    		 (2~{S},4~{S})-2-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]-1,3-thiazolidine-4-carboxylic acid
    12260 9YY
    CHEMBL4098698    		 2 C21 H19 N5 O2 InChI=1S/C21H19N5O2/c22-2
    1(28)16-12-24-19(10-18(16
    )23-11-13-4-2-1-3-5-13)25
    -15-6-7-17-14(8-15)9-20(2
    7)26-17/h1-8,10,12H,9,11H
    2,(H2,22,28)(H,26,27)(H2,
    23,24,25);
    MSYMSSQHTUWZDQ-UHFFFAOYSA-N    		 c1ccc(cc1)CNc2cc(ncc2C(=O)N)Nc3ccc4c(c3)
    CC(=O)N4; c1(ccccc1)CNc2c(cnc(c2)Nc4cc3C
    C(=O)Nc3cc4)C(=O)N; NC(=O)c1cnc(Nc2ccc3N
    C(=O)Cc3c2)cc1NCc4ccccc4    		 4-(benzylamino)-6-[(2-oxo-2,3-dihydro-1H-indol-5-yl)amino]pyridine-3-carboxamide
    12261 9YZ 1 C13 H16 N2 O3 InChI=1S/C13H16N2O3/c1-3-
    12(16)14-8-9-15(13(17)18-
    2)11-7-5-4-6-10(11)14/h4-
    7H,3,8-9H2,1-2H3;
    WXZWPPNMQAIVTN-UHFFFAOYSA-N    		 CCC(=O)N1CCN(c2c1cccc2)C(=O)OC; CCC(=O)N
    1CCN(C(=O)OC)c2ccccc12    		 methyl 4-propanoyl-2,3-dihydroquinoxaline-1-carboxylate
    12262 9Z0
    ZINC000003883299    		 19 C8 H10 Br2 N2 O2 InChI=1S/C8H10Br2N2O2/c9-
    5-4-6(12-7(5)10)8(14)11-2
    -1-3-13/h4,12-13H,1-3H2,(
    H,11,14);
    UAVIBMSTKCBELE-UHFFFAOYSA-N    		 c1c(c([nH]c1C(=O)NCCCO)Br)Br; O=C(c1cc(B
    r)c(Br)n1)NCCCO; OCCCNC(=O)c1[nH]c(Br)c(
    Br)c1    		 4,5-dibromo-N-(3-hydroxypropyl)-1H-pyrrole-2-carboxamide
    12263 9Z1
    CHEMBL4746496
    ZINC000100152645    		 1 C23 H23 N5 O4 InChI=1S/C23H23N5O4/c1-5-
    21(2,3)22-11-18(29)20(31)
    27-17(10-14-12-24-13-25-1
    4)19(30)26-23(22,27)28(32
    -4)16-9-7-6-8-15(16)22/h5
    -13,29H,1H2,2-4H3,(H,24,2
    5)(H,26,30)/b17-10+/t22-,
    23-/m0/s1;
    JTJJJLSLKZFEPJ-ZAYCRUKZSA-N    		 CON1c2ccccc2[C@@]3(C=C(O)C(=O)N4C(=C/c5c
    [nH]cn5)/C(=O)N[C@@]134)C(C)(C)C=C; CC(C
    )(C35C2(NC(\C(=C/c1cncn1)N2C(C(=C3)O)=O)
    =O)N(c4ccccc45)OC)/C=C; CC(C)(C=C)C12C=C
    (C(=O)N3C1(NC(=O)C3=Cc4c[nH]cn4)N(c5c2cc
    cc5)OC)O; CC(C)(C=C)[C@@]12C=C(C(=O)N\3[
    C@]1(NC(=O)/C3=C\c4c[nH]cn4)N(c5c2cccc5)
    OC)O; CON1c2ccccc2[C]3(C=C(O)C(=O)N4C(=C
    c5c[nH]cn5)C(=O)N[C]134)C(C)(C)C=C    		 (3E,7aR,12aS)-6-hydroxy-3-[(1H-imidazol-4-yl)methylidene]-12-methoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione;
    Meleagrin
    12264 9Z2 1 C13 H13 N3 O InChI=1S/C13H13N3O/c1-2-1
    2(17)16-11-6-4-10(5-7-11)
    13-14-8-3-9-15-13/h3-9H,2
    H2,1H3,(H,16,17);
    AYWSBVNLDJWGBC-UHFFFAOYSA-N    		 CCC(=O)Nc1ccc(cc1)c2ncccn2 ~{N}-(4-pyrimidin-2-ylphenyl)propanamide
    12265 9Z3 2 C12 H23 N2 O9 P S InChI=1S/C12H23N2O9PS/c1-
    12(2,6-23-24(20,21)22)9(1
    6)10(17)13-4-3-8(15)14-7(
    5-25)11(18)19/h7,9,16,25H
    ,3-6H2,1-2H3,(H,13,17)(H,
    14,15)(H,18,19)(H2,20,21,
    22)/t7-,9-/m0/s1;
    XQYALQVLCNHCFT-CBAPKCEASA-N    		 C(=O)(C(C(C)(COP(O)(O)=O)C)O)NCCC(=O)NC(
    C(O)=O)CS; CC(C)(CO[P](O)(O)=O)[CH](O)C(
    =O)NCCC(=O)N[CH](CS)C(O)=O; CC(C)(CO[P](
    O)(O)=O)[C@@H](O)C(=O)NCCC(=O)N[C@@H](CS
    )C(O)=O; CC(C)(COP(=O)(O)O)C(C(=O)NCCC(=
    O)NC(CS)C(=O)O)O; CC(C)(COP(=O)(O)O)[C@H
    ](C(=O)NCCC(=O)N[C@@H](CS)C(=O)O)O    		 N-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl-L-cysteine
    12266 9Z4 1 C18 H19 N5 O2 InChI=1S/C18H19N5O2/c1-2-
    16(24)22-13-6-3-5-12(9-13
    )10-20-17-14(18(19)25)11-
    21-23-8-4-7-15(17)23/h3-9
    ,11,20H,2,10H2,1H3,(H2,19
    ,25)(H,22,24);
    NLMYDZAEGAXRHW-UHFFFAOYSA-N    		 CCC(=O)Nc1cccc(CNc2c3cccn3ncc2C(N)=O)c1;
    c21n(ccc1)ncc(c2NCc3cccc(c3)NC(=O)CC)C(
    N)=O; CCC(=O)Nc1cccc(c1)CNc2c3cccn3ncc2C
    (=O)N    		 4-({[3-(propanoylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide;
    4-({[3-(acryloylamino)phenyl]methyl}amino)pyrrolo[1,2-b]pyridazine-3-carboxamide bound form
    12267 9Z5 1 C25 H21 N3 O2 InChI=1S/C25H21N3O2/c1-29
    -25-22(16-20-13-8-14-30-2
    0)27-24-21(15-18-9-4-2-5-
    10-18)26-23(17-28(24)25)1
    9-11-6-3-7-12-19/h2-14,17
    H,15-16H2,1H3;
    LZSJDIJDPXKCTH-UHFFFAOYSA-N    		 COc1c(nc2c(Cc3ccccc3)nc(cn21)c1ccccc1)Cc
    1ccco1; COc1n2cc(nc(Cc3ccccc3)c2nc1Cc4oc
    cc4)c5ccccc5; COc1c(nc2n1cc(nc2Cc3ccccc3
    )c4ccccc4)Cc5ccco5    		 (4S)-8-benzyl-2-[(furan-2-yl)methyl]-3-methoxy-6-phenylimidazo[1,2-a]pyrazine
    12268 9Z6 2 C15 H28 N3 O11 P S2 InChI=1S/C15H28N3O11PS2/c
    1-15(2,7-29-30(26,27)28)1
    1(20)12(21)17-4-3-10(19)1
    8-9(14(24)25)6-32-31-5-8(
    16)13(22)23/h8-9,11,20H,3
    -7,16H2,1-2H3,(H,17,21)(H
    ,18,19)(H,22,23)(H,24,25)
    (H2,26,27,28)/t8-,9-,11-/
    m0/s1;
    CPEJIRBCDSQQLS-QXEWZRGKSA-N    		 CC(C)(CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=
    O)N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O; CC(
    C)(COP(=O)(O)O)[C@H](C(=O)NCCC(=O)N[C@@H
    ](CSSC[C@@H](C(=O)O)N)C(=O)O)O; CC(C)(CO
    P(=O)(O)O)C(C(=O)NCCC(=O)NC(CSSCC(C(=O)O
    )N)C(=O)O)O; CC(C)(CO[P](O)(O)=O)[CH](O)
    C(=O)NCCC(=O)N[CH](CSSC[CH](N)C(O)=O)C(O
    )=O; C(=O)(C(O)C(C)(COP(O)(=O)O)C)NCCC(N
    C(C(=O)O)CSSCC(N)C(O)=O)=O    		 (5R,12R,17R)-17-amino-12-carboxy-1,1,5-trihydroxy-4,4-dimethyl-6,10-dioxo-2-oxa-14,15-dithia-7,11-diaza-1-phosphaoctadecan-18-oic acid 1-oxide (non-preferred name)
    12269 9Z7
    CHEMBL4443890
    ZINC000043509670    		 1 C24 H25 N5 O4 InChI=1S/C24H25N5O4/c1-6-
    22(2,3)23-12-19(32-4)21(3
    1)28-18(11-15-13-25-14-26
    -15)20(30)27-24(23,28)29(
    33-5)17-10-8-7-9-16(17)23
    /h6-14H,1H2,2-5H3,(H,25,2
    6)(H,27,30)/b18-11+/t23-,
    24-/m0/s1;
    SOHAVULMGIITDH-ZXPSTKSJSA-N    		 c15ccccc1C4(C3(NC(\C(=C/c2cncn2)N3C(C(=C
    4)OC)=O)=O)N5OC)C(C)([C@H]=C)C; CC(C)(C=
    C)[C@@]12C=C(C(=O)N\3[C@]1(NC(=O)/C3=C\c
    4c[nH]cn4)N(c5c2cccc5)OC)OC; CC(C)(C=C)C
    12C=C(C(=O)N3C1(NC(=O)C3=Cc4c[nH]cn4)N(c
    5c2cccc5)OC)OC; CON1c2ccccc2[C@@]3(C=C(O
    C)C(=O)N4C(=C/c5c[nH]cn5)/C(=O)N[C@@]134
    )C(C)(C)C=C; CON1c2ccccc2[C]3(C=C(OC)C(=
    O)N4C(=Cc5c[nH]cn5)C(=O)N[C]134)C(C)(C)C
    =C    		 (3E,7aR,12aS)-3-[(1H-imidazol-4-yl)methylidene]-6,12-dimethoxy-7a-(2-methylbut-3-en-2-yl)-7a,12-dihydro-1H,5H-imidazo[1 ',2':1,2]pyrido[2,3-b]indole-2,5(3H)-dione;
    oxaline
    12270 9Z8
    CHEMBL178727
    ZINC000013609328    		 4 C14 H20 N2 O2 S InChI=1S/C14H20N2O2S/c17-
    13(16-12-7-3-1-4-8-12)9-5
    -2-6-10-15-14(18)11-19/h1
    ,3-4,7-8,19H,2,5-6,9-11H2
    ,(H,15,18)(H,16,17);
    ICMLRCZXRBTKLJ-UHFFFAOYSA-N    		 O=C(Nc1ccccc1)CCCCCNC(=O)CS; c1ccc(cc1)N
    C(=O)CCCCCNC(=O)CS; SCC(=O)NCCCCCC(=O)Nc
    1ccccc1    		 6-(2-Mercaptoacetylamino)-N-phenylhexanamide
    12271 9Z9 149 C34 H56 O5 InChI=1S/C34H56O5/c1-22-9
    -15-34(38-19-22)23(2)31-3
    0(39-34)18-29-27-8-7-25-1
    7-26(37-16-12-24(20-35-5)
    21-36-6)10-13-32(25,3)28(
    27)11-14-33(29,31)4/h7,22
    -24,26-31H,8-21H2,1-6H3/t
    22-,23+,26+,27-,28+,29+,3
    0+,31+,32+,33+,34-/m1/s1;
    CEEBZAXXSRFQIC-GZSGZGDASA-N    		 CC34C2C(OC1(OCC(CC1)C)C2C)CC3C5C(CC4)C6(
    C)C(=CC5)CC(CC6)OCCC(COC)COC; C[C@@H]1CC
    [C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@
    @]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C
    6)OCCC(COC)COC)C)C)C)OC1; COCC(CCO[CH]1C
    C[C]2(C)[CH]3CC[C]4(C)[CH](C[CH]5O[C]6(C
    C[CH](C)CO6)[CH](C)[CH]45)[CH]3CC=C2C1)C
    OC; CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5
    (CCC(C6)OCCC(COC)COC)C)C)C)OC1; COCC(CCO
    [C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](
    C[C@@H]5O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[
    C@H]45)[C@@H]3CC=C2C1)COC    		 (3beta,14beta,17beta,25R)-3-[4-methoxy-3-(methoxymethyl)butoxy]spirost-5-en
    12272 9ZA 1 C14 H21 N6 O8 P InChI=1S/C14H21N6O8P/c1-6
    (14(23)26-2)19-29(24,25)2
    7-3-7-9(21)10(22)13(28-7)
    20-5-18-8-11(15)16-4-17-1
    2(8)20/h4-7,9-10,13,21-22
    H,3H2,1-2H3,(H2,15,16,17)
    (H2,19,24,25)/t6-,7+,9+,1
    0+,13+/m0/s1;
    KHSIAISBDZSYJB-WFMPWKQPSA-N    		 CC(C(=O)OC)NP(=O)(O)OCC1C(C(C(O1)n2cnc3c
    2ncnc3N)O)O; COC(=O)[C@H](C)N[P](O)(=O)O
    C[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N
    )ncnc23; C[C@@H](C(=O)OC)NP(=O)(O)OC[C@@
    H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)
    O)O; COC(=O)[CH](C)N[P](O)(=O)OC[CH]1O[C
    H]([CH](O)[CH]1O)n2cnc3c(N)ncnc23; OP(=O
    )(OCC1C(O)C(O)C(O1)n3c2ncnc(c2nc3)N)NC(C
    (OC)=O)C    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{S})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid
    12273 9ZB 1 C13 H18 N2 O InChI=1S/C13H18N2O/c1-3-1
    3(16)15-10-9-14(4-2)11-7-
    5-6-8-12(11)15/h5-8H,3-4,
    9-10H2,1-2H3;
    VDEKFYBSRAMPIS-UHFFFAOYSA-N    		 CCN1CCN(C(=O)CC)c2ccccc12; CCC(=O)N1CCN(
    c2c1cccc2)CC    		 1-(4-ethyl-2,3-dihydroquinoxalin-1-yl)propan-1-one
    12274 9ZC 1 C21 H23 N3 O4 InChI=1S/C21H23N3O4/c1-11
    (2)15-9-16(18(27)10-17(15
    )26)20-19(21(24-23-20)22-
    12(3)25)13-5-7-14(28-4)8-
    6-13/h5-11,26-27H,1-4H3,(
    H2,22,23,24,25);
    ZTRPWCLDRPQIBF-UHFFFAOYSA-N    		 COc1ccc(cc1)c2c([nH]nc2c3cc(C(C)C)c(O)cc
    3O)NC(C)=O; CC(C)c1cc(c(cc1O)O)c2c(c([nH
    ]n2)NC(=O)C)c3ccc(cc3)OC; c2(c1c(cc(O)c(
    c1)C(C)C)O)nnc(c2c3ccc(OC)cc3)NC(=O)C    		 N-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1H-pyrazol-5-yl}acetamide
    12275 9ZD 1 C14 H21 N6 O8 P InChI=1S/C14H21N6O8P/c1-6
    (14(23)26-2)19-29(24,25)2
    7-3-7-9(21)10(22)13(28-7)
    20-5-18-8-11(15)16-4-17-1
    2(8)20/h4-7,9-10,13,21-22
    H,3H2,1-2H3,(H2,15,16,17)
    (H2,19,24,25)/t6-,7-,9-,1
    0-,13-/m1/s1;
    KHSIAISBDZSYJB-KWGHVAAJSA-N    		 CC(C(=O)OC)NP(=O)(O)OCC1C(C(C(O1)n2cnc3c
    2ncnc3N)O)O; C[C@H](C(=O)OC)NP(=O)(O)OC[
    C@@H]1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc
    3N)O)O; OP(=O)(OCC1C(O)C(O)C(O1)n3c2ncnc
    (c2nc3)N)NC(C)C(=O)OC; COC(=O)[C@@H](C)N
    [P](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1
    O)n2cnc3c(N)ncnc23; COC(=O)[CH](C)N[P](O
    )(=O)OC[CH]1O[CH]([CH](O)[CH]1O)n2cnc3c(
    N)ncnc23    		 [(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[(2~{R})-1-methoxy-1-oxidanylidene-propan-2-yl]phosphonamidic acid
    12276 9ZE
    CHEMBL4557075
    ZINC000003861306    		 1 C10 H10 O3 InChI=1S/C10H10O3/c1-7(11
    )8-2-3-9-10(6-8)13-5-4-12
    -9/h2-3,6H,4-5H2,1H3;
    HGVWMTAIIYNQSI-UHFFFAOYSA-N    		 CC(=O)c1ccc2OCCOc2c1; O=C(c1ccc2OCCOc2c1
    )C; CC(=O)c1ccc2c(c1)OCCO2    		 1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
    12277 9ZF 1 C17 H19 F3 N2 O InChI=1S/C17H19F3N2O/c18-
    12-1-2-13(15(20)14(12)19)
    21-17(23)22-16-10-4-8-3-9
    (6-10)7-11(16)5-8/h1-2,8-
    11,16H,3-7H2,(H2,21,22,23
    )/t8-,9+,10-,11+,16-;
    FRRHMLGKNPFRKT-QBQNSPBZSA-N    		 Fc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)c(F)c1F
    ; c1cc(c(c(c1NC(=O)NC2C3CC4CC(C3)CC2C4)F
    )F)F; C3(NC(Nc1c(F)c(c(F)cc1)F)=O)C2CC4C
    C(C2)CC3C4    		 1-(2-adamantyl)-3-[2,3,4-tris(fluoranyl)phenyl]urea
    12278 9ZG 2 C20 H26 N4 O3 InChI=1S/C20H26N4O3/c1-23
    (15-21)24(2)19(25)18(13-1
    6-9-5-3-6-10-16)22-20(26)
    27-14-17-11-7-4-8-12-17/h
    3-12,18H,13-15,21H2,1-2H3
    ,(H,22,26)/t18-/m0/s1;
    OUWJIALCFGQZPQ-SFHVURJKSA-N    		 CN(CN)N(C)C(=O)[CH](Cc1ccccc1)NC(=O)OCc2
    ccccc2; CN(CN)N(C)C(=O)[C@H](Cc1ccccc1)N
    C(=O)OCc2ccccc2; CN(CN)N(C)C(=O)C(Cc1ccc
    cc1)NC(=O)OCc2ccccc2    		 (phenylmethyl) ~{N}-[(2~{S})-1-[[aminomethyl(methyl)amino]-methyl-amino]-1-oxidanylidene-3-phenyl-propan-2-yl]carbamate
    12279 9ZH 1 C26 H26 N2 O5 InChI=1S/C26H26N2O5/c1-16
    -18(24(31)23-20(29)11-6-1
    2-21(23)30)13-14-19-22(16
    )25(32)28(26(33)27(19)2)1
    5-7-10-17-8-4-3-5-9-17/h3
    -5,8-9,13-14,29H,6-7,10-1
    2,15H2,1-2H3;
    AWYNLWBZJALMMQ-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)CCCc3ccccc3)C
    (=O)C4=C(CCCC4=O)O; CN1C(=O)N(CCCc2ccccc
    2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4=O    		 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(3-phenylpropyl)quinazoline-2,4-dione
    12280 9ZJ 6 C15 H13 Cl F3 N O InChI=1S/C15H13ClF3NO/c1-
    9-20-13-5-4-11(16)8-12(13
    )14(21-9,15(17,18)19)7-6-
    10-2-3-10/h4-5,8-10,20H,2
    -3H2,1H3/t9-,14+/m1/s1;
    IMPMOBJZWFZYGR-OTYXRUKQSA-N    		 C1C(C1)C#CC2(OC(C)Nc3c2cc(cc3)Cl)C(F)(F)
    F; CC1Nc2ccc(cc2C(O1)(C#CC3CC3)C(F)(F)F)
    Cl; C[C@@H]1Nc2ccc(cc2[C@@](O1)(C#CC3CC3
    )C(F)(F)F)Cl; C[C@@H]1Nc2ccc(Cl)cc2[C@@]
    (O1)(C#CC3CC3)C(F)(F)F; C[CH]1Nc2ccc(Cl)
    cc2[C](O1)(C#CC3CC3)C(F)(F)F    		 (2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine
    12281 9ZK 36 C38 H51 N5 O6 InChI=1S/C38H51N5O6/c1-24
    -10-9-11-26(3)49-35(45)22
    -33(27-15-17-29(44)18-16-
    27)42-37(47)34(21-28-23-4
    0-31-13-6-5-12-30(28)31)4
    3(4)38(48)32(14-7-8-19-39
    )41-36(46)25(2)20-24/h5-6
    ,10,12-13,15-18,23,25-26,
    32-34,40,44H,7-9,11,14,19
    -22,39H2,1-4H3,(H,41,46)(
    H,42,47)/b24-10+/t25-,26-
    ,32-,33+,34+/m0/s1;
    RQHFNHYDHSLEGQ-BKFNPDDGSA-N    		 CC1CCC=C(CC(C(=O)NC(C(=O)N(C(C(=O)NC(CC(
    =O)O1)c2ccc(cc2)O)Cc3c[nH]c4c3cccc4)C)CC
    CCN)C)C; C[CH]1CCC=C(C)C[CH](C)C(=O)N[CH
    ](CCCCN)C(=O)N(C)[CH](Cc2c[nH]c3ccccc23)
    C(=O)N[CH](CC(=O)O1)c4ccc(O)cc4; C[C@H]1
    CC/C=C(C)/C[C@H](C)C(=O)N[C@@H](CCCCN)C(
    =O)N(C)[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@
    H](CC(=O)O1)c4ccc(O)cc4; C[C@H]1CC/C=C(/
    C[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N
    [C@H](CC(=O)O1)c2ccc(cc2)O)Cc3c[nH]c4c3c
    ccc4)C)CCCCN)C)\C    		 (4~{R},7~{R},10~{S},13~{S},15~{E},19~{S})-10-(4-azanylbutyl)-4-(4-hydroxyphenyl)-7-(1~{H}-indol-3-ylmethyl)-8,13,15,19-tetramethyl-1-oxa-5,8,11-triazacyclononadec-15-ene-2,6,9,12-tetrone
    12282 9ZL 2 C19 H17 Cl F3 N3 O S InChI=1S/C19H17ClF3N3OS/c
    1-11(2)27-16-4-3-12(7-15(
    16)20)18-26-10-14(28-18)9
    -25-13-5-6-24-17(8-13)19(
    21,22)23/h3-8,10-11H,9H2,
    1-2H3,(H,24,25);
    GQVXDNRONWTUJQ-UHFFFAOYSA-N    		 CC(C)Oc1ccc(cc1Cl)c2sc(CNc3ccnc(c3)C(F)(
    F)F)cn2; CC(C)Oc1ccc(cc1Cl)c2ncc(s2)CNc3
    ccnc(c3)C(F)(F)F    		 ~{N}-[[2-(3-chloranyl-4-propan-2-yloxy-phenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine
    12283 9ZM
    CHEMBL4096251    		 1 C31 H26 Cl F N10 O4 InChI=1S/C31H26ClFN10O4/c
    1-47-31(46)37-20-4-6-21-2
    4(13-20)38-29(45)11-8-23-
    22(33)7-5-19(36-23)14-25(
    30-34-15-26(21)40-30)39-2
    8(44)10-2-17-12-18(32)3-9
    -27(17)43-16-35-41-42-43/
    h2-7,9-10,12-13,15-16,25H
    ,8,11,14H2,1H3,(H,34,40)(
    H,37,46)(H,38,45)(H,39,44
    )/b10-2+/t25-/m0/s1;
    RMPNNJSYICOFTF-PRQZJMEUSA-N    		 COC(=O)Nc1ccc-2c(c1)NC(=O)CCc3c(ccc(n3)C
    [C@@H](c4[nH]cc2n4)NC(=O)/C=C/c5cc(ccc5n
    6cnnn6)Cl)F; n6cn(c1c(cc(Cl)cc1)[C@H]=[C
    @H]C(NC4c2nc(cn2)c3c(cc(cc3)NC(OC)=O)NC(
    CCc5nc(C4)ccc5F)=O)=O)nn6; COC(=O)Nc1ccc
    -2c(c1)NC(=O)CCc3c(ccc(n3)CC(c4[nH]cc2n4
    )NC(=O)C=Cc5cc(ccc5n6cnnn6)Cl)F; COC(=O)
    Nc1ccc2c(NC(=O)CCc3nc(C[CH](NC(=O)C=Cc4c
    c(Cl)ccc4n5cnnn5)c6[nH]cc2n6)ccc3F)c1; C
    OC(=O)Nc1ccc2c(NC(=O)CCc3nc(C[C@H](NC(=O
    )/C=C/c4cc(Cl)ccc4n5cnnn5)c6[nH]cc2n6)cc
    c3F)c1    		 methyl [(11S)-11-({(2E)-3-[5-chloro-2-(1H-tetrazol-1-yl)phenyl]prop-2-enoyl}amino)-6-fluoro-2-oxo-1,3,4,10,11,13-hexahydro-2H-5,9:15,12-di(azeno)-1,13-benzodiazacycloheptadecin-18-yl]carbamate
    12284 9ZN 2 C13 H19 N2 O7 P S InChI=1S/C13H19N2O7PS/c1-
    7-10(16)9(5-15-11(12(17)1
    8)13(2,3)24)8(4-14-7)6-22
    -23(19,20)21/h4-5,11,16,2
    4H,6H2,1-3H3,(H,17,18)(H2
    ,19,20,21)/b15-5+/t11-/m1
    /s1;
    QCEQCGHUNRWSKE-WFWRNDJQSA-N    		 Cc1c(c(c(cn1)COP(=O)(O)O)/C=N/[C@H](C(=O
    )O)C(C)(C)S)O; Cc1c(c(c(cn1)COP(=O)(O)O)
    C=NC(C(=O)O)C(C)(C)S)O; Cc1ncc(CO[P](O)(
    O)=O)c(C=N[CH](C(O)=O)C(C)(C)S)c1O; Cc1n
    cc(CO[P](O)(O)=O)c(C=N[C@H](C(O)=O)C(C)(
    C)S)c1O    		 (2~{R})-3-methyl-2-[(~{E})-[2-methyl-3-oxidanyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]-3-sulfanyl-butanoic acid
    12285 9ZO 1 C27 H28 N2 O5 InChI=1S/C27H28N2O5/c1-17
    -19(25(32)24-21(30)12-8-1
    3-22(24)31)14-15-20-23(17
    )26(33)29(27(34)28(20)2)1
    6-7-6-11-18-9-4-3-5-10-18
    /h3-5,9-10,14-15,30H,6-8,
    11-13,16H2,1-2H3;
    JXJBJFQGJRQBHO-UHFFFAOYSA-N    		 Cc1c(ccc2c1C(=O)N(C(=O)N2C)CCCCc3ccccc3)
    C(=O)C4=C(CCCC4=O)O; CN1C(=O)N(CCCCc2ccc
    cc2)C(=O)c3c(C)c(ccc13)C(=O)C4=C(O)CCCC4
    =O    		 1,5-dimethyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-(4-phenylbutyl)quinazoline-2,4-dione
    12286 9ZP
    ZINC000095921027    		 1 C25 H32 N8 O2 InChI=1S/C25H32N8O2/c1-3-
    19-23-31-27-14-32(23)20-1
    3-26-25(30-22(20)33(19)17
    -6-4-5-7-17)29-18-11-8-15
    (12-21(18)35-2)24(34)28-1
    6-9-10-16/h8,11-14,16-17,
    19,23,31H,3-7,9-10H2,1-2H
    3,(H,28,34)(H,26,29,30)/t
    19-,23-/m1/s1;
    BNAAGNVFCJFJIF-AUSIDOKSSA-N    		 CC[C@@H]1[C@@H]2NN=CN2c3cnc(Nc4ccc(cc4OC
    )C(=O)NC5CC5)nc3N1C6CCCC6; CCC1C2NN=CN2c
    3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O)NC6C
    C6; O=C(NC1CC1)c2ccc(c(OC)c2)Nc5nc4N(C(C
    3N(C=NN3)c4cn5)CC)C6CCCC6; CC[C@@H]1C2NN
    =CN2c3cnc(nc3N1C4CCCC4)Nc5ccc(cc5OC)C(=O
    )NC6CC6; CC[CH]1[CH]2NN=CN2c3cnc(Nc4ccc(
    cc4OC)C(=O)NC5CC5)nc3N1C6CCCC6    		 4-[[(4R)-5-cyclopentyl-4-ethyl-3a,4-dihydro-3H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-N-cyclopropyl-3-methoxy-benzamide
    12287 9ZQ 0 C44 H30 N8 Ru InChI=1S/C20H14N4.2C12H8N
    2.Ru/c1-11-9-15-16(10-12(
    11)2)24-20-14-6-4-8-22-18
    (14)17-13(19(20)23-15)5-3
    -7-21-17;2*1-3-9-5-6-10-4
    -2-8-14-12(10)11(9)13-7-1
    ;/h3-10H,1-2H3;2*1-8H;/q;
    ;;+6;
    SWTHIMQOVCZKDV-UHFFFAOYSA-N    		 Cc1cc2c(cc1C)nc3c4ccc[n+]5c4c6c(c3n2)ccc
    [n+]6[Ru]578([n+]9cccc1c9c2[n+]7cccc2cc1
    )[n+]1cccc2c1c1[n+]8cccc1cc2; Cc1cc2nc3c
    4ccc[n+]5c4c6c(ccc[n+]6[Ru]578([n+]9cccc
    %10ccc%11ccc[n+]7c%11c9%10)[n+]%12cccc%1
    3ccc%14ccc[n+]8c%14c%12%13)c3nc2cc1C    		 Ru(phen)2(dppz-11,12-Me2)
    12288 9ZR
    ZINC000085562226    		 61 C46 H89 N O8 P InChI=1S/C46H88NO8P/c1-6-
    8-10-12-14-16-18-20-21-22
    -23-24-25-27-28-30-32-34-
    36-38-45(48)52-42-44(43-5
    4-56(50,51)53-41-40-47(3,
    4)5)55-46(49)39-37-35-33-
    31-29-26-19-17-15-13-11-9
    -7-2/h17,19-21,44H,6-16,1
    8,22-43H2,1-5H3/p+1/b19-1
    7-,21-20-/t44-/m1/s1;
    SEGJIRVRAYUSKL-YXDXVYMNSA-O    		 CCCCCCCC/C=C\CCCCCCCCCCCC(=O)OC[C@H](COP
    (=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\
    CCCCCC; CCCCCCCCC=CCCCCCCCCCCCC(=O)OC[CH
    ](CO[P](O)(=O)OCC[N+](C)(C)C)OC(=O)CCCCC
    CCC=CCCCCCC; CCCCCCCCC=CCCCCCCCCCCCC(=O)
    OCC(COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCC
    CCC=CCCCCCC; CCCCCCCC\C=C/CCCCCCCCCCCC(=
    O)OC[C@H](CO[P](O)(=O)OCC[N+](C)(C)C)OC(
    =O)CCCCCCC\C=C/CCCCCC; C[N+](C)(C)CCOP(O
    )(=O)OCC(COC(=O)CCCCCCCCCCC/C=C\CCCCCCCC
    )OC(=O)CCCCCCC/C=C\CCCCCC    		 [(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-[oxidanyl-[2-(trimethyl-$l^{4}-azanyl)ethoxy]phosphoryl]oxy-propyl] (~{Z})-docos-13-enoate
    12289 9ZS
    CHEMBL4064189    		 2 C16 H12 Cl2 N4 O InChI=1S/C16H12Cl2N4O/c17
    -9-2-1-3-10(18)12(9)14-20
    -11-6-7-19-15(13(11)21-14
    )22-16(23)8-4-5-8/h1-3,6-
    8H,4-5H2,(H,20,21)(H,19,2
    2,23);
    OFPQQEBBZKPLFE-UHFFFAOYSA-N    		 Clc1cccc(Cl)c1c2[nH]c3ccnc(NC(=O)C4CC4)c
    3n2; c1(c(cccc1Cl)Cl)c4nc3c(ccnc3NC(C2CC
    2)=O)n4; c1cc(c(c(c1)Cl)c2[nH]c3ccnc(c3n
    2)NC(=O)C4CC4)Cl    		 N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide
    12290 9ZT 0 C15 H18 O7 InChI=1S/C15H18O7/c1-22-9
    -4-2-8(3-5-9)6-10-12(17)1
    3(18)11(16)7-15(10,21)14(
    19)20/h2-5,10-11,13,16,18
    ,21H,6-7H2,1H3,(H,19,20)/
    t10-,11-,13+,15-/m1/s1;
    KDOXKRDIRCHNDT-UQFNBPPOSA-N    		 COc1ccc(C[C@@H]2C(=O)[C@@H](O)[C@H](O)C[
    C@]2(O)C(O)=O)cc1; O=C1C(C(O)(C(=O)O)CC(
    O)C1O)Cc2ccc(OC)cc2; COc1ccc(C[CH]2C(=O)
    [CH](O)[CH](O)C[C]2(O)C(O)=O)cc1; COc1cc
    c(cc1)CC2C(=O)C(C(CC2(C(=O)O)O)O)O; COc1
    ccc(cc1)C[C@@H]2C(=O)[C@H]([C@@H](C[C@@]
    2(C(=O)O)O)O)O    		 (1R,2S,4S,5R)-2-(4-methoxyphenyl)methyl-1,4,5-trihydroxy-3-oxocyclohexane-1-carboxylic acid
    12291 9ZU 1 C23 H17 F3 N2 O4 InChI=1S/C23H17F3N2O4/c1-
    12-14(20(31)19-16(29)8-5-
    9-17(19)30)10-11-15-18(12
    )21(32)28(13-6-3-2-4-7-13
    )22(27-15)23(24,25)26/h2-
    4,6-7,10-11,29H,5,8-9H2,1
    H3;
    GGGBHWJELOCVAB-UHFFFAOYSA-N    		 Cc1c(ccc2N=C(N(C(=O)c12)c3ccccc3)C(F)(F)
    F)C(=O)C4=C(O)CCCC4=O; Cc1c(ccc2c1C(=O)N
    (C(=N2)C(F)(F)F)c3ccccc3)C(=O)C4=C(CCCC4
    =O)O    		 5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one
    12292 9ZV
    CHEMBL4206721
    ZINC000032934908    		 1 C20 H16 N4 O3 InChI=1S/C20H16N4O3/c25-1
    8(26)11-10-17-21-15-9-5-4
    -8-14(15)19-22-20(27)16(2
    3-24(17)19)12-13-6-2-1-3-
    7-13/h1-9H,10-12H2,(H,25,
    26);
    RRZGYLKTEQRDCA-UHFFFAOYSA-N    		 OC(=O)CCC1=Nc2ccccc2C3=NC(=O)C(=NN13)Cc4
    ccccc4; c1ccc(cc1)CC2=NN3C(=Nc4ccccc4C3=
    NC2=O)CCC(=O)O; C(c1ccccc1)C3=NN4C(CCC(=
    O)O)=Nc2ccccc2C4=NC3=O    		 3-(3-benzyl-2-oxo-2H-[1,2,4]triazino[2,3-c]quinazolin-6-yl)propanoic acid
    12293 9ZW 2 C23 H25 N O4 InChI=1S/C23H25NO4/c1-16-
    20-9-8-19(27-17(2)18-6-4-
    3-5-7-18)14-22(20)28-23(2
    5)21(16)15-24-10-12-26-13
    -11-24/h3-9,14,17H,10-13,
    15H2,1-2H3/t17-/m1/s1;
    NMSLWOPGBCQVKO-QGZVFWFLSA-N    		 CC1=C(C(=O)Oc2c1ccc(c2)O[C@H](C)c3ccccc3
    )CN4CCOCC4; C[CH](Oc1ccc2C(=C(CN3CCOCC3)
    C(=O)Oc2c1)C)c4ccccc4; C[C@@H](Oc1ccc2C(
    =C(CN3CCOCC3)C(=O)Oc2c1)C)c4ccccc4; CC1=
    C(C(=O)Oc2c1ccc(c2)OC(C)c3ccccc3)CN4CCOC
    C4    		 4-methyl-3-(morpholin-4-ylmethyl)-7-[(1~{R})-1-phenylethoxy]chromen-2-one
    12294 9ZX 2 C24 H27 N O4 InChI=1S/C24H27NO4/c1-17(
    19-6-4-3-5-7-19)16-28-20-
    8-9-21-18(2)22(24(26)29-2
    3(21)14-20)15-25-10-12-27
    -13-11-25/h3-9,14,17H,10-
    13,15-16H2,1-2H3/t17-/m1/
    s1;
    NTZXVFVJHQUFMZ-QGZVFWFLSA-N    		 C[CH](COc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)
    C)c4ccccc4; CC1=C(C(=O)Oc2c1ccc(c2)OCC(C
    )c3ccccc3)CN4CCOCC4; CC1=C(C(=O)Oc2c1ccc
    (c2)OC[C@@H](C)c3ccccc3)CN4CCOCC4; C[C@H
    ](COc1ccc2C(=C(CN3CCOCC3)C(=O)Oc2c1)C)c4
    ccccc4    		 4-methyl-3-(morpholin-4-ylmethyl)-7-[(2~{S})-2-phenylpropoxy]chromen-2-one
    12295 9ZY
    ZINC000036047613    		 3 C20 H13 Cl N2 O4 InChI=1S/C20H13ClN2O4/c1-
    11-9-16(24)27-19-17(11)18
    (12-5-3-2-4-6-12)22-23(19
    )13-7-8-15(21)14(10-13)20
    (25)26/h2-10H,1H3,(H,25,2
    6);
    KSHVOJYZCBOEDY-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2c1c(nn2c3ccc(c(c3)C(=O)O)Cl
    )c4ccccc4; CC1=CC(=O)Oc2n(nc(c3ccccc3)c1
    2)c4ccc(Cl)c(c4)C(O)=O; O=C(c4cc(n3c1OC(
    C=C(c1c(c2ccccc2)n3)C)=O)ccc4Cl)O    		 2-chloro-5-(4-methyl-6-oxo-3-phenylpyrano[2,3-c]pyrazol-1(6H)-yl)benzoic acid
    12296 9ZZ
    CHEMBL1160028
    ZINC000150338833    		 1 C20 H8 I4 O5 InChI=1S/C20H8I4O5/c21-11
    -5-9-13(7-3-1-2-4-8(7)20(
    27)28)10-6-12(22)17(26)15
    (24)19(10)29-18(9)14(23)1
    6(11)25/h1-6,25H,(H,27,28
    );
    LAINPTZBIXYTIZ-UHFFFAOYSA-N    		 c1ccc(c(c1)C2=C3C=C(C(=O)C(=C3Oc4c2cc(c(
    c4I)O)I)I)I)C(=O)O; OC(=O)c1ccccc1C2=C3C
    =C(I)C(=O)C(=C3Oc4c(I)c(O)c(I)cc24)I    		 Erythrosin
    12297 A
    CHEMBL752
    DB00131
    ZINC000003860156    		 160 C10 H14 N5 O7 P InChI=1S/C10H14N5O7P/c11-
    8-5-9(13-2-12-8)15(3-14-5
    )10-7(17)6(16)4(22-10)1-2
    1-23(18,19)20/h2-4,6-7,10
    ,16-17H,1H2,(H2,11,12,13)
    (H2,18,19,20)/t4-,6-,7-,1
    0-/m1/s1;
    UDMBCSSLTHHNCD-KQYNXXCUSA-N    		 Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O
    )[CH](O)[CH]3O; Nc1ncnc2n(cnc12)[C@@H]3O
    [C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O; c1
    nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H
    ](O3)COP(=O)(O)O)O)O)N; O=P(O)(O)OCC3OC(
    n2cnc1c(ncnc12)N)C(O)C3O; c1nc(c2c(n1)n(
    cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N    		 ADENOSINE-5'-MONOPHOSPHATE
    12298 A00
    CHEMBL168640
    DB05961
    ZINC000003925398    		 4 C33 H44 N4 O6 S InChI=1S/C33H44N4O6S/c1-2
    4(2)22-37(44(41,42)29-19-
    17-27(34)18-20-29)28(23-3
    8)16-10-11-21-35-32(39)31
    (36-33(40)43-3)30(25-12-6
    -4-7-13-25)26-14-8-5-9-15
    -26/h4-9,12-15,17-20,24,2
    8,30-31,38H,10-11,16,21-2
    3,34H2,1-3H3,(H,35,39)(H,
    36,40)/t28-,31-/m0/s1;
    QAHLFXYLXBBCPS-IZEXYCQBSA-N    		 CC(C)CN(C(CCCCNC(=O)C(C(c1ccccc1)c2ccccc
    2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc3)N; COC(
    =O)N[CH](C(c1ccccc1)c2ccccc2)C(=O)NCCCC[
    CH](CO)N(CC(C)C)[S](=O)(=O)c3ccc(N)cc3;
    CC(C)CN([C@@H](CCCCNC(=O)[C@H](C(c1ccccc
    1)c2ccccc2)NC(=O)OC)CO)S(=O)(=O)c3ccc(cc
    3)N; COC(=O)N[C@@H](C(c1ccccc1)c2ccccc2)
    C(=O)NCCCC[C@@H](CO)N(CC(C)C)[S](=O)(=O)
    c3ccc(N)cc3; O=S(=O)(c1ccc(N)cc1)N(C(CCC
    CNC(=O)C(NC(=O)OC)C(c2ccccc2)c3ccccc3)CO
    )CC(C)C    		 N-[(5S)-5-{[(4-aminophenyl)sulfonyl](isobutyl)amino}-6-hydroxyhexyl]-Nalpha-(methoxycarbonyl)-beta-phenyl-L-phenylalaninamide
    12299 A01
    ZINC000199226705    		 2 C10 H15 B N O6 InChI=1S/C10H15BNO6/c1-17
    -7-4-3-5-8(18-2)9(7)10(13
    )12-6-11(14,15)16/h3-5,14
    -16H,6H2,1-2H3,(H,12,13)/
    q-1;
    DRHCTIJAENVGEN-UHFFFAOYSA-N    		 [B-](CNC(=O)c1c(cccc1OC)OC)(O)(O)O; COc1
    cccc(OC)c1C(=O)NC[B-](O)(O)O    		 [(2,6-DIMETHOXYPHENYL)CARBONYLAMINO]METHYL-TRIHYDROXY-BORON
    12300 A02
    CHEMBL297394
    ZINC000169360772    		 1 C40 H70 N18 O9 InChI=1S/C40H70N18O9/c41-
    16-6-5-11-24(55-26(59)14-
    4-2-8-18-49-37(66)31-29(6
    1)30(62)38(67-31)58-22-54
    -28-32(42)52-21-53-34(28)
    58)35(64)48-17-7-1-3-15-2
    7(60)56-25(13-10-20-51-40
    (46)47)36(65)57-23(33(43)
    63)12-9-19-50-39(44)45/h2
    1-25,29-31,38,61-62H,1-20
    ,41H2,(H2,43,63)(H,48,64)
    (H,49,66)(H,55,59)(H,56,6
    0)(H,57,65)(H2,42,52,53)(
    H4,44,45,50)(H4,46,47,51)
    /t23-,24-,25-,29+,30-,31+
    ,38-/m1/s1;
    LIYNJKNSBUCWCZ-SAPGASOESA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NCCCCC
    C(=O)NC(CCCCN)C(=O)NCCCCCC(=O)NC(CCCNC(=
    N)N)C(=O)NC(CCCNC(=N)N)C(=O)N)O)O)N; NCC
    CC[CH](NC(=O)CCCCCNC(=O)[CH]1O[CH]([CH](
    O)[CH]1O)n2cnc3c(N)ncnc23)C(=O)NCCCCCC(=
    O)N[CH](CCCNC(N)=N)C(=O)N[CH](CCCNC(N)=N
    )C(N)=O; O=C(N)C(NC(=O)C(NC(=O)CCCCCNC(=
    O)C(NC(=O)CCCCCNC(=O)C3OC(n2cnc1c(ncnc12
    )N)C(O)C3O)CCCCN)CCCNC(=[N@H])N)CCCNC(=[
    N@H])N; [H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(
    =O)[C@@H](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC
    (=O)[C@@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H]
    1[C@H]([C@H]([C@@H](O1)n2cnc3c2ncnc3N)O)
    O; NCCCC[C@@H](NC(=O)CCCCCNC(=O)[C@H]1O[
    C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C
    (=O)NCCCCCC(=O)N[C@H](CCCNC(N)=N)C(=O)N[
    C@H](CCCNC(N)=N)C(N)=O    		 (10R,20R,23R)-10-(4-aminobutyl)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamidopropyl)-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide;
    ARC-1012
    12301 A03
    CHEMBL505949
    ZINC000169291475    		 2 C37 H63 N17 O9 InChI=1S/C37H63N17O9/c1-2
    0(51-23(55)12-4-2-7-15-45
    -34(62)28-26(57)27(58)35(
    63-28)54-19-50-25-29(38)4
    8-18-49-31(25)54)32(60)44
    -14-6-3-5-13-24(56)52-22(
    11-9-17-47-37(42)43)33(61
    )53-21(30(39)59)10-8-16-4
    6-36(40)41/h18-22,26-28,3
    5,57-58H,2-17H2,1H3,(H2,3
    9,59)(H,44,60)(H,45,62)(H
    ,51,55)(H,52,56)(H,53,61)
    (H2,38,48,49)(H4,40,41,46
    )(H4,42,43,47)/t20-,21-,2
    2-,26+,27-,28+,35-/m1/s1;
    SOPDRJHPMMUFQM-ZUGNLIAKSA-N    		 [H]/N=C(\N)/NCCC[C@H](C(=O)N)NC(=O)[C@@H
    ](CCCN/C(=N/[H])/N)NC(=O)CCCCCNC(=O)[C@@
    H](C)NC(=O)CCCCCNC(=O)[C@@H]1[C@H]([C@H]
    ([C@@H](O1)n2cnc3c2ncnc3N)O)O; C[CH](NC(
    =O)CCCCCNC(=O)[CH]1O[CH]([CH](O)[CH]1O)n
    2cnc3c(N)ncnc23)C(=O)NCCCCCC(=O)N[CH](CC
    CNC(N)=N)C(=O)N[CH](CCCNC(N)=N)C(N)=O; O
    =C(N)C(NC(=O)C(NC(=O)CCCCCNC(=O)C(NC(=O)
    CCCCCNC(=O)C3OC(n2cnc1c(ncnc12)N)C(O)C3O
    )C)CCCNC(=[N@H])N)CCCNC(=[N@H])N; CC(C(=
    O)NCCCCCC(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC
    (=N)N)C(=O)N)NC(=O)CCCCCNC(=O)C1C(C(C(O1
    )n2cnc3c2ncnc3N)O)O; C[C@@H](NC(=O)CCCCC
    NC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cn
    c3c(N)ncnc23)C(=O)NCCCCCC(=O)N[C@H](CCCN
    C(N)=N)C(=O)N[C@H](CCCNC(N)=N)C(N)=O    		 (10R,20R,23R)-1-[(2S,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]-20,23-bis(3-carbamimidamido propyl)-10-methyl-1,8,11,18,21-pentaoxo-2,9,12,19,22-pentaazatetracosan-24-amide;
    ARC-1039
    12302 A04
    CHEMBL199441
    DB07304
    ZINC000004658787    		 1 C12 H7 F3 O4 InChI=1S/C12H7F3O4/c13-12
    (14,15)19-9-4-2-1-3-7(9)8
    -5-6-10(18-8)11(16)17/h1-
    6H,(H,16,17);
    PSLFQKRPFOCZHR-UHFFFAOYSA-N    		 OC(=O)c1oc(cc1)c2ccccc2OC(F)(F)F; c1ccc(
    c(c1)c2ccc(o2)C(=O)O)OC(F)(F)F; O=C(O)c2
    oc(c1c(OC(F)(F)F)cccc1)cc2    		 5-[2-(TRIFLUOROMETHOXY)PHENYL]-2-FUROIC ACID
    12303 A05
    CHEMBL199544
    DB07305
    ZINC000000238077    		 1 C11 H6 Cl N O5 InChI=1S/C11H6ClNO5/c12-8
    -5-6(13(16)17)1-2-7(8)9-3
    -4-10(18-9)11(14)15/h1-5H
    ,(H,14,15);
    HDIHNBCCQWMVBW-UHFFFAOYSA-N    		 OC(=O)c1oc(cc1)c2ccc(cc2Cl)[N+]([O-])=O;
    c1cc(c(cc1[N+](=O)[O-])Cl)c2ccc(o2)C(=O
    )O; O=C(O)c2oc(c1c(Cl)cc([N+]([O-])=O)cc
    1)cc2    		 5-(2-CHLORO-4-NITROPHENYL)-2-FUROIC ACID
    12304 A06
    CHEMBL1829819    		 1 C17 H14 Cl2 N2 O2 InChI=1S/C17H14Cl2N2O2/c1
    8-12-3-1-10(2-4-12)11(8-1
    7(22)23)7-16-20-14-6-5-13
    (19)9-15(14)21-16/h1-6,9,
    11H,7-8H2,(H,20,21)(H,22,
    23);
    MOXSMEYUODNXTB-UHFFFAOYSA-N    		 c1cc(ccc1C(Cc2[nH]c3ccc(cc3n2)Cl)CC(=O)O
    )Cl; c1cc(ccc1[C@H](Cc2[nH]c3ccc(cc3n2)C
    l)CC(=O)O)Cl; OC(=O)CC(Cc1[nH]c2ccc(Cl)c
    c2n1)c3ccc(Cl)cc3    		 (3S)-4-(5-chloro-1H-benzimidazol-2-yl)-3-(4-chlorophenyl)butanoic acid
    12305 A07
    CHEMBL1095040
    ZINC000044460266    		 1 C17 H16 Cl N3 O InChI=1S/C17H16ClN3O/c1-2
    -6-16(22)19-17-13-9-12(11
    -7-4-3-5-8-11)14(18)10-15
    (13)20-21-17/h3-5,7-10H,2
    ,6H2,1H3,(H2,19,20,21,22);
    WGVVIVGNBSSANI-UHFFFAOYSA-N    		 CCCC(=O)Nc1c2cc(c(cc2[nH]n1)Cl)c3ccccc3;
    CCCC(=O)Nc1n[nH]c2cc(Cl)c(cc12)c3ccccc3    		 N-(6-chloro-5-phenyl-1H-indazol-3-yl)butanamide
    12306 A08
    ZINC000001403103    		 1 C13 H8 Cl2 N2 InChI=1S/C13H8Cl2N2/c14-1
    0-6-4-9(5-7-10)11(8-16)12
    -2-1-3-13(15)17-12/h1-7,1
    1H/t11-/m0/s1;
    KFUYTJBERFHHIL-NSHDSACASA-N    		 c1cc(nc(c1)Cl)[C@@H](C#N)c2ccc(cc2)Cl; C
    lc1ccc(cc1)[C@H](C#N)c2cccc(Cl)n2; c1cc(
    nc(c1)Cl)C(C#N)c2ccc(cc2)Cl; Clc1nc(ccc1
    )C(C#N)c2ccc(Cl)cc2; Clc1ccc(cc1)[CH](C#
    N)c2cccc(Cl)n2    		 (2S)-(4-chlorophenyl)(6-chloropyridin-2-yl)ethanenitrile
    12307 A09
    CHEMBL55310
    ZINC000004284435    		 5 C6 H7 N O3 S InChI=1S/C6H7NO3S/c8-7-11
    (9,10)6-4-2-1-3-5-6/h1-5,
    7-8H;
    BRMDATNYMUMZLN-UHFFFAOYSA-N    		 c1ccc(cc1)S(=O)(=O)NO; ON[S](=O)(=O)c1cc
    ccc1; O=S(=O)(NO)c1ccccc1    		 N-hydroxybenzenesulfonamide
    12308 A0A
    ZINC000058626861    		 0 C5 H7 N O5 InChI=1S/C5H7NO5/c6-3(5(9
    )10)1-4(8)11-2-7/h2-3H,1,
    6H2,(H,9,10)/t3-/m0/s1;
    GWMBYHNCVMJVDI-VKHMYHEASA-N    		 C(C(C(=O)O)N)C(=O)OC=O; C([C@@H](C(=O)O)
    N)C(=O)OC=O; N[CH](CC(=O)OC=O)C(O)=O; O=
    C(OC=O)CC(C(=O)O)N; N[C@@H](CC(=O)OC=O)C
    (O)=O    		 (2S)-2-AMINO-4-(FORMYLOXY)-4-OXOBUTANOIC ACID
    12309 A0B 1 C20 H3 Br4 Cl4 O5 InChI=1S/C20H4Br4Cl4O5/c2
    1-5-1-3-7(8-9(20(31)32)13
    (26)15(28)14(27)12(8)25)4
    -2-6(22)17(30)11(24)19(4)
    33-18(3)10(23)16(5)29/h1-
    2,29H,(H,31,32)/p-1;
    RIVZUHBWXRGVOG-UHFFFAOYSA-M    		 c1c2c(c(c(c1Br)[O-])Br)OC3=C(C(=O)C(=CC3
    =C2c4c(c(c(c(c4Cl)Cl)Cl)Cl)C(=O)O)Br)Br;
    OC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C2=C3C=C(
    Br)C(=O)C(=C3Oc4c(Br)c([O-])c(Br)cc24)Br    		 Phloxine B;
    Cyanosine
    12310 A0C
    ZINC000263620691    		 1 C11 H12 N4 O2 S InChI=1S/C11H12N4O2S/c1-6
    -3-7(2)14-11(13-6)18-5-8-
    4-9(10(12)16)15-17-8/h3-4
    H,5H2,1-2H3,(H2,12,16);
    LDIXARLLVUNHKY-UHFFFAOYSA-N    		 O=C(c1noc(c1)CSc2nc(cc(n2)C)C)N; Cc1cc(C
    )nc(SCc2onc(c2)C(N)=O)n1; Cc1cc(nc(n1)SC
    c2cc(no2)C(=O)N)C    		 5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]isoxazole-3-carboxamide
    12311 A0D 4 C17 H28 N2 O InChI=1S/C17H28N2O/c1-2-1
    9-5-3-4-15(19)17(20)18-16
    -13-7-11-6-12(9-13)10-14(
    16)8-11/h11-16H,2-10H2,1H
    3,(H,18,20)/t11-,12+,13-,
    14+,15-,16-/m1/s1;
    UJRJQNDIYCDCNX-ZTYXSZCMSA-N    		 CCN1CCC[C@@H]1C(=O)NC2C3CC4CC(C3)CC2C4;
    CCN1CCC[CH]1C(=O)NC2C3CC4CC(C3)CC2C4; CC
    N1CCCC1C(=O)NC2C3CC4CC(C3)CC2C4; O=C(NC3
    C1CC2CC(C1)CC3C2)C4N(CC)CCC4; CC[N@]1CCC
    [C@@H]1C(=O)NC2C3CC4CC(C3)CC2C4    		 N-adamantan-2-yl-1-ethyl-D-prolinamide;
    PF-877423;
    (1S,2R)-N-(2-adamantyl)-1-ethyl-pyrrolidine-2-carboxamide
    12312 A0E 2 C27 H30 F N7 O3 InChI=1S/C27H30FN7O3/c1-3
    7-24-8-7-20(28)15-23(24)3
    3-11-13-34(14-12-33)26-21
    -17-32-35(27(21)31-18-30-
    26)22-6-4-3-5-19(22)16-29
    -10-9-25(36)38-2/h3-8,15,
    17-18,29H,9-14,16H2,1-2H3;
    PPQJOTCLVQMNEO-UHFFFAOYSA-N    		 Fc1cc(c(OC)cc1)N1CCN(CC1)c1ncnc2c1cnn2c1
    ccccc1CNCCC(=O)OC; COc1ccc(cc1N2CCN(CC2)
    c3c4cnn(c4ncn3)c5ccccc5CNCCC(=O)OC)F; CO
    C(=O)CCNCc1ccccc1n2ncc3c(ncnc23)N4CCN(CC
    4)c5cc(F)ccc5OC    		 methyl N-[(2-{4-[4-(5-fluoro-2-methoxyphenyl)piperazin-1-yl]-1H-pyrazolo[3,4-d]pyrimidin-1-yl}phenyl)methyl]-beta-alaninate
    12313 A0F 2 C22 H16 F3 N3 O S InChI=1S/C22H16F3N3OS/c23
    -22(24,25)20-12-16(10-11-
    26-20)27-13-19-14-28-21(3
    0-19)15-6-8-18(9-7-15)29-
    17-4-2-1-3-5-17/h1-12,14H
    ,13H2,(H,26,27);
    GXBJUAYHTJSJOV-UHFFFAOYSA-N    		 FC(F)(F)c1cc(NCc2sc(nc2)c3ccc(Oc4ccccc4)
    cc3)ccn1; c1ccc(cc1)Oc2ccc(cc2)c3ncc(s3)
    CNc4ccnc(c4)C(F)(F)F    		 N-[[2-(4-phenoxyphenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)pyridin-4-amine;
    N-((2-(4-phenoxyphenyl)thiazol-5-yl)methyl)-2-(trifluoromethyl)pyridin-4-amine
    12314 A0G 0 C3 H5 N O3 InChI=1S/C3H5NO3/c4-2(1-5
    )3(6)7/h1,5H,4H2,(H,6,7)/
    b2-1-;
    WHJXQGXBUYGBMM-UPHRSURJSA-N    		 C(=C(/C(=O)O)\N)\O; NC(=C\O)/C(O)=O; C(=
    C(C(=O)O)N)O; NC(=CO)C(O)=O; C(=O)(/C(N)
    =C/O)O    		 (2Z)-2-amino-3-hydroxyprop-2-enoic acid
    12315 A0H
    CHEMBL1230687
    ZINC000058626863    		 1 C24 H25 Cl N6 O3 S InChI=1S/C24H25ClN6O3S/c1
    -35(32,33)27-14-17-3-2-4-
    18(13-17)21-16-31-22(25)1
    5-26-24(31)23(29-21)28-19
    -5-7-20(8-6-19)30-9-11-34
    -12-10-30/h2-8,13,15-16,2
    7H,9-12,14H2,1H3,(H,28,29
    );
    BHSRVQWRAVCUOG-UHFFFAOYSA-N    		 CS(=O)(=O)NCc1cccc(c1)c2cn3c(cnc3c(n2)Nc
    4ccc(cc4)N5CCOCC5)Cl; O=S(=O)(NCc1cccc(c
    1)c3nc(c2ncc(Cl)n2c3)Nc5ccc(N4CCOCC4)cc5
    )C; C[S](=O)(=O)NCc1cccc(c1)c2cn3c(Cl)cn
    c3c(Nc4ccc(cc4)N5CCOCC5)n2    		 N-(3-{3-chloro-8-[(4-morpholin-4-ylphenyl)amino]imidazo[1,2-a]pyrazin-6-yl}benzyl)methanesulfonamide
    12316 A0I 2 C9 H17 N4 O13 P3 InChI=1S/C9H17N4O13P3/c10
    -5-1-2-13(9(16)11-5)8-7(1
    5)6(14)4(25-8)3-24-27(17,
    18)12-28(19,20)26-29(21,2
    2)23/h1-2,4,6-8,14-15H,3H
    2,(H2,10,11,16)(H2,21,22,
    23)(H3,12,17,18,19,20)/t4
    -,6-,7-,8-/m1/s1;
    HVZVBWDHTKBLAI-XVFCMESISA-N    		 C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(NP(=
    O)(O)OP(=O)(O)O)O)O)O; NC1=NC(=O)N(C=C1)
    [C@@H]2O[C@H](CO[P](O)(=O)N[P](O)(=O)O[P
    ](O)(O)=O)[C@@H](O)[C@H]2O; C1=CN(C(=O)N
    =C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O
    )(NP(=O)(O)OP(=O)(O)O)O)O)O; NC1=NC(=O)N
    (C=C1)[CH]2O[CH](CO[P](O)(=O)N[P](O)(=O)
    O[P](O)(O)=O)[CH](O)[CH]2O    		 [(2~{R},3~{S},4~{R},5~{R})-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-~{N}-[oxidanyl(phosphonooxy)phosphoryl]phosphonamidic acid
    12317 A0J
    ZINC000230472474    		 1 C20 H19 N3 O InChI=1S/C20H19N3O/c1-20(
    11-14-6-4-3-5-7-14)17-10-
    15(16-12-21-23(2)13-16)8-
    9-18(17)22-19(20)24/h3-10
    ,12-13H,11H2,1-2H3,(H,22,
    24)/t20-/m1/s1;
    PXFSEAGTJRSUCG-HXUWFJFHSA-N    		 C[C@]1(c2cc(ccc2NC1=O)c3cnn(c3)C)Cc4cccc
    c4; Cn1cc(cn1)c2ccc3NC(=O)[C@](C)(Cc4ccc
    cc4)c3c2; Cn1cc(cn1)c2ccc3NC(=O)[C](C)(C
    c4ccccc4)c3c2; CC1(c2cc(ccc2NC1=O)c3cnn(
    c3)C)Cc4ccccc4    		 3-BENZYL-3-METHYL-5-(1-METHYLPYRAZOL-4-YL)INDOLIN-2-ONE
    12318 A0K 2 C9 H18 O8 InChI=1S/C9H18O8/c10-1-4(
    2-11)16-9-8(15)7(14)6(13)
    5(3-12)17-9/h4-15H,1-3H2/
    t5-,6-,7+,8-,9+/m1/s1;
    AQTKXCPRNZDOJU-ZEBDFXRSSA-N    		 OCC(CO)O[CH]1O[CH](CO)[CH](O)[CH](O)[CH]
    1O; OCC(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@
    H](O)[C@H]1O; C([C@@H]1[C@H]([C@@H]([C@H
    ]([C@H](O1)OC(CO)CO)O)O)O)O; C(C1C(C(C(C
    (O1)OC(CO)CO)O)O)O)O    		 1,3-dihydroxypropan-2-yl alpha-D-glucopyranoside;
    (2~{S},3~{R},4~{S},5~{S},6~{R})-2-[1,3-bis(oxidanyl)propan-2-yloxy]-6-(hydroxymethyl)oxane-3,4,5-triol;
    1,3-dihydroxypropan-2-yl alpha-D-glucoside;
    1,3-dihydroxypropan-2-yl D-glucoside;
    1,3-dihydroxypropan-2-yl glucoside
    12319 A0L
    CHEMBL4546069    		 1 C31 H34 N6 O4 InChI=1S/C31H34N6O4/c1-6-
    7-12-25-32-19(2)24(17-26-
    33-29(36-40-26)31(3,4)5)2
    8(38)37(25)18-20-13-15-21
    (16-14-20)22-10-8-9-11-23
    (22)27-34-30(39)41-35-27/
    h8-11,13-16H,6-7,12,17-18
    H2,1-5H3,(H,34,35,39);
    NFWXOLWPQYHMBW-UHFFFAOYSA-N    		 CCCCC1=NC(=C(Cc2onc(n2)C(C)(C)C)C(=O)N1C
    c3ccc(cc3)c4ccccc4C5=NOC(=O)N5)C; c5(CC4
    =C(N=C(CCCC)N(Cc3ccc(c1c(cccc1)C=2NC(=O)
    ON=2)cc3)C4=O)C)nc(C(C)(C)C)no5; CCCCC1=
    NC(=C(C(=O)N1Cc2ccc(cc2)c3ccccc3C4=NOC(=
    O)N4)Cc5nc(no5)C(C)(C)C)C    		 2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one
    12320 A0M 1 C25 H22 N2 O6 InChI=1S/C25H22N2O6/c1-3-
    33-25(32)23-26-17-13-12-1
    6(22(30)21-18(28)10-7-11-
    19(21)29)14(2)20(17)24(31
    )27(23)15-8-5-4-6-9-15/h4
    -6,8-9,12-13,28H,3,7,10-1
    1H2,1-2H3;
    AUUQMCPECJKYRI-UHFFFAOYSA-N    		 CCOC(=O)C1=Nc2ccc(c(c2C(=O)N1c3ccccc3)C)
    C(=O)C4=C(CCCC4=O)O; CCOC(=O)C1=Nc2ccc(c
    (C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=O    		 ethyl 5-methyl-4-oxidanylidene-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2-carboxylate
    12321 A0O
    CHEMBL52229
    ZINC000000000566    		 21 C15 H16 O3 InChI=1S/C15H16O3/c1-10(2
    )4-7-12-13(17-3)8-5-11-6-
    9-14(16)18-15(11)12/h4-6,
    8-9H,7H2,1-3H3;
    MBRLOUHOWLUMFF-UHFFFAOYSA-N    		 COc1ccc2C=CC(=O)Oc2c1CC=C(C)C; CC(=CCc1c
    (ccc2c1OC(=O)C=C2)OC)C    		 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one
    12322 A0P
    DB04395
    ZINC000053683526    		 1 C10 H17 N6 O12 P3 InChI=1S/C10H17N6O12P3/c1
    1-8-5-9(13-2-12-8)16(3-14
    -5)10-7(18)6(17)4(27-10)1
    -26-31(24,25)28-30(22,23)
    15-29(19,20)21/h2-4,6-7,1
    0,17-18H,1H2,(H,24,25)(H2
    ,11,12,13)(H4,15,19,20,21
    ,22,23)/t4-,6-,7+,10+/m0/
    s1;
    PVKSNHVPLWYQGJ-FCIPNVEPSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(NP(=O)(O)O)O)O)O)N; Nc1ncnc2n(cnc1
    2)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P]
    (O)(O)=O)[CH](O)[CH]3O; c1nc(c2c(n1)n(cn
    2)[C@H]3[C@@H]([C@H]([C@@H](O3)CO[P@@](=
    O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N; Nc1n
    cnc2n(cnc12)[C@@H]3O[C@@H](CO[P](O)(=O)O
    [P](O)(=O)N[P](O)(O)=O)[C@H](O)[C@H]3O    		 9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonoamino)phosphoryl]oxy}phosphoryl]-alpha-L-arabinofuranosyl}-9H-purin-6-amine
    12323 A0Q
    CHEMBL3604124
    ZINC000166498437    		 4 C24 H26 N4 O2 InChI=1S/C24H26N4O2/c1-27
    -12-14-28(15-13-27)21-9-1
    0-23(30-18-19-6-3-2-4-7-1
    9)22(16-21)24(29)26-20-8-
    5-11-25-17-20/h2-11,16-17
    H,12-15,18H2,1H3,(H,26,29
    );
    QGEBKIOJSNPDFE-UHFFFAOYSA-N    		 CN1CCN(CC1)c2ccc(OCc3ccccc3)c(c2)C(=O)Nc
    4cccnc4; CN1CCN(CC1)c2ccc(c(c2)C(=O)Nc3c
    ccnc3)OCc4ccccc4    		 5-(4-methylpiperazin-1-yl)-2-phenylmethoxy-~{N}-pyridin-3-yl-benzamide
    12324 A0R
    CHEMBL575499
    ZINC000004252570    		 1 C16 H14 O4 InChI=1S/C16H14O4/c1-20-1
    6-5-3-2-4-11(16)6-9-14(18
    )13-8-7-12(17)10-15(13)19
    /h2-10,17,19H,1H3/b9-6+;
    ODLVGCCGMXGMGZ-RMKNXTFCSA-N    		 COc1ccccc1C=CC(=O)c2ccc(cc2O)O; COc1cccc
    c1\C=C\C(=O)c2ccc(O)cc2O; COc1ccccc1C=CC
    (=O)c2ccc(O)cc2O; COc1ccccc1/C=C/C(=O)c2
    ccc(cc2O)O    		 2',4'-dihydroxy-2-methoxychalcone
    12325 A0S
    CHEMBL5084397
    ZINC000003660381    		 1 C21 H16 Br F N2 O3 InChI=1S/C21H16BrFN2O3/c1
    -12-2-7-16-15(10-12)20(13
    -3-5-14(23)6-4-13)25(11-1
    9(26)24-16)21(27)17-8-9-1
    8(22)28-17/h2-10,20H,11H2
    ,1H3,(H,24,26)/t20-/m1/s1;
    IPHKQIFYQWJQAB-HXUWFJFHSA-N    		 Cc1ccc2c(c1)[C@H](N(CC(=O)N2)C(=O)c3ccc(
    o3)Br)c4ccc(cc4)F; Cc1ccc2NC(=O)CN([C@H]
    (c3ccc(F)cc3)c2c1)C(=O)c4oc(Br)cc4; Cc1c
    cc2c(c1)C(N(CC(=O)N2)C(=O)c3ccc(o3)Br)c4
    ccc(cc4)F; c14c(C(N(CC(=O)N1)C(c2ccc(Br)
    o2)=O)c3ccc(cc3)F)cc(cc4)C; Cc1ccc2NC(=O
    )CN([CH](c3ccc(F)cc3)c2c1)C(=O)c4oc(Br)c
    c4    		 (5R)-4-(5-bromofuran-2-carbonyl)-5-(4-fluorophenyl)-7-methyl-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one
    12326 A0T
    CHEMBL2178134
    ZINC000095578650    		 2 C19 H21 F4 N5 O3 InChI=1S/C19H21F4N5O3/c1-
    3-24-16-12(19(21,22)23)10
    -25-18(27-16)26-14-9-13(2
    0)11(8-15(14)30-2)17(29)2
    8-4-6-31-7-5-28/h8-10H,3-
    7H2,1-2H3,(H2,24,25,26,27
    );
    XCFLWTZSJYBCPF-UHFFFAOYSA-N    		 CCNc1nc(Nc2cc(F)c(cc2OC)C(=O)N3CCOCC3)nc
    c1C(F)(F)F; CCNc1c(cnc(n1)Nc2cc(c(cc2OC)
    C(=O)N3CCOCC3)F)C(F)(F)F    		 [4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-fluoranyl-5-methoxy-phenyl]-morpholin-4-yl-methanone
    12327 A0U 2 C16 H24 N4 O3 InChI=1S/C16H24N4O3/c1-16
    (2,3)23-15(22)18-20(12-17
    )11-14(21)19(4)10-13-8-6-
    5-7-9-13/h5-9,12,17H,10-1
    1H2,1-4H3,(H,18,22)/b17-1
    2+;
    NNHMMRHKBKUPKO-SFQUDFHCSA-N    		 [H]/N=C/N(CC(=O)N(C)Cc1ccccc1)NC(=O)OC(C
    )(C)C; CC(C)(C)OC(=O)NN(CC(=O)N(C)Cc1ccc
    cc1)C=N; CN(Cc1ccccc1)C(=O)CN(NC(=O)OC(C
    )(C)C)C=N    		 ~{tert}-butyl ~{N}-[iminomethyl-[2-[methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]amino]carbamate
    12328 A0V 4 C4 H7 B N3 O7 P InChI=1S/C4H7BN3O7P/c9-4(
    10)3-1-8(7-6-3)2-5(11)15-
    16(12,13)14/h1,11H,2H2,(H
    ,9,10)(H2,12,13,14);
    AEBNZGMSDDIREX-UHFFFAOYSA-N    		 OB(Cn1cc(nn1)C(O)=O)O[P](O)(O)=O; C(B(OP
    (O)(O)=O)O)n1nnc(c1)C(O)=O; B(Cn1cc(nn1)
    C(=O)O)(O)OP(=O)(O)O    		 1-{[hydroxy(phosphonooxy)boranyl]methyl}-1H-1,2,3-triazole-4-carboxylic acid
    12329 A0W
    CHEMBL4163812    		 1 C19 H27 N3 O6 InChI=1S/C19H27N3O6/c23-1
    4(24)11-20-16(25)15-17(26
    )21(12-7-3-1-4-8-12)19(28
    )22(18(15)27)13-9-5-2-6-1
    0-13/h12-13,26H,1-11H2,(H
    ,20,25)(H,23,24);
    NVTKJBXOBFRPLQ-UHFFFAOYSA-N    		 C1CCC(CC1)N2C(=C(C(=O)N(C2=O)C3CCCCC3)C(
    =O)NCC(=O)O)O; OC(=O)CNC(=O)C1=C(O)N(C2C
    CCCC2)C(=O)N(C3CCCCC3)C1=O    		 2-[[1,3-dicyclohexyl-4-oxidanyl-2,6-bis(oxidanylidene)pyrimidin-5-yl]carbonylamino]ethanoic acid
    12330 A0X 1 C35 H32 F3 N7 O3 InChI=1S/C35H32F3N7O3/c1-
    22-20-44(21-41-22)28-16-2
    5(35(36,37)38)15-26(17-28
    )42-33(46)30-18-29-14-24(
    23(30)2)8-9-27-19-40-32-1
    1-10-31(43-45(27)32)34(47
    )39-12-6-4-3-5-7-13-48-29
    /h10-11,14-21H,3-7,12-13H
    2,1-2H3,(H,39,47)(H,42,46
    );
    UUEKSMCPYQPFQV-UHFFFAOYSA-N    		 Cc1cn(cn1)c2cc(cc(c2)NC(=O)c3cc4cc(c3C)C
    #Cc5cnc6n5nc(cc6)C(=O)NCCCCCCCO4)C(F)(F)
    F; Cc1cn(cn1)c2cc(NC(=O)c3cc4OCCCCCCCNC(
    =O)c5ccc6ncc(C#Cc(c4)c3C)n6n5)cc(c2)C(F)
    (F)F    		 4^6-methyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-14-oxo-5-oxa-13-aza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclotetradecaphan-2-yne-4^5-carboxamide
    12331 A0Y 4 C9 H10 B F3 N5 O7 P S InChI=1S/C9H10BF3N5O7PS/c
    11-9(12,13)6-3-5(8-15-17-
    18-16-8)1-2-7(6)27(23,24)
    14-4-10(19)25-26(20,21)22
    /h1-3,14,19H,4H2,(H2,20,2
    1,22)(H,15,16,17,18);
    XBAWENGVMJDDFO-UHFFFAOYSA-N    		 B(CNS(=O)(=O)c1ccc(cc1C(F)(F)F)c2[nH]nnn
    2)(O)OP(=O)(O)O; OB(CN[S](=O)(=O)c1ccc(c
    c1C(F)(F)F)c2[nH]nnn2)O[P](O)(O)=O    		 phosphonooxy-[[[4-(1~{H}-1,2,3,4-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]sulfonylamino]methyl]borinic acid
    12332 A0Z 3 C15 H16 I4 N2 O2 InChI=1S/C15H16I4N2O2/c16
    -10-11(17)13(19)15-14(12(
    10)18)20-8-21(15)7-5-3-1-
    2-4-6-9(22)23/h8H,1-7H2,(
    H,22,23);
    SOZPAXYVOXMMIO-UHFFFAOYSA-N    		 OC(=O)CCCCCCCn1cnc2c(I)c(I)c(I)c(I)c12;
    c1nc2c(n1CCCCCCCC(=O)O)c(c(c(c2I)I)I)I    		 8-[4,5,6,7-tetrakis(iodanyl)benzimidazol-1-yl]octanoic acid
    12333 A11
    CHEMBL1221660
    DB07306
    ZINC000039187978    		 2 C13 H18 Cl N3 O2 InChI=1S/C13H18ClN3O2/c1-
    2-19-13(18)17-7-4-11(5-8-
    17)16-12-9-10(14)3-6-15-1
    2/h3,6,9,11H,2,4-5,7-8H2,
    1H3,(H,15,16);
    YQEYLCGMINXDBN-UHFFFAOYSA-N    		 CCOC(=O)N1CCC(CC1)Nc2cc(Cl)ccn2; CCOC(=O
    )N1CCC(CC1)Nc2cc(ccn2)Cl; O=C(OCC)N2CCC(
    Nc1nccc(Cl)c1)CC2    		 ETHYL 4-[(4-CHLOROPYRIDIN-2-YL)AMINO]PIPERIDINE-1-CARBOXYLATE
    12334 A12
    CHEMBL583969
    DB03148
    ZINC000013527614    		 25 C11 H17 N5 O9 P2 InChI=1S/C11H17N5O9P2/c12
    -9-6-10(14-2-13-9)16(3-15
    -6)11-8(18)7(17)5(25-11)1
    -24-27(22,23)4-26(19,20)2
    1/h2-3,5,7-8,11,17-18H,1,
    4H2,(H,22,23)(H2,12,13,14
    )(H2,19,20,21)/t5-,7-,8-,
    11-/m1/s1;
    OLCWZBFDIYXLAA-IOSLPCCCSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(CP(
    =O)(O)O)O)O)O)N; Nc1ncnc2n(cnc12)[CH]3O[
    CH](CO[P](O)(=O)C[P](O)(O)=O)[CH](O)[CH]
    3O; O=P(O)(O)CP(=O)(O)OCC3OC(n2cnc1c(ncn
    c12)N)C(O)C3O; c1nc(c2c(n1)n(cn2)[C@H]3[
    C@@H]([C@@H]([C@H](O3)CO[P@](=O)(CP(=O)(
    O)O)O)O)O)N; Nc1ncnc2n(cnc12)[C@@H]3O[C@
    H](CO[P@](O)(=O)C[P](O)(O)=O)[C@@H](O)[C
    @H]3O    		 PHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER;
    ALPHA,BETA-METHYLENEADENOSINE-5'-DIPHOSPHATE
    12335 A13
    CHEMBL504181
    ZINC000000039502    		 1 C6 H6 F3 N3 InChI=1S/C6H6F3N3/c1-3-2-
    4(6(7,8)9)12-5(10)11-3/h2
    H,1H3,(H2,10,11,12);
    CNTCLEOUAMWZGS-UHFFFAOYSA-N    		 FC(F)(F)c1nc(nc(c1)C)N; Cc1cc(nc(N)n1)C(
    F)(F)F; Cc1cc(nc(n1)N)C(F)(F)F    		 4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDIN-2-AMINE
    12336 A14
    ZINC000016052232    		 1 C15 H22 N2 O6 S InChI=1S/C15H22N2O6S/c1-1
    5(2)9(14(22)23)8-11(19)10
    (12(8)24-15)17-7(18)5-3-4
    -6(16)13(20)21/h6,8-10,12
    H,3-5,16H2,1-2H3,(H,17,18
    )(H,20,21)(H,22,23)/t6-,8
    -,9-,10+,12-/m0/s1;
    FIHUDIADLMVJET-CEAFUOJOSA-N    		 CC1(C)S[C@@H]2[C@H](NC(=O)CCC[C@H](N)C(O
    )=O)C(=O)[C@@H]2[C@H]1C(O)=O; CC1(C)S[CH
    ]2[CH](NC(=O)CCC[CH](N)C(O)=O)C(=O)[CH]2
    [CH]1C(O)=O; O=C(O)C1C(SC2C(C(=O)C12)NC(
    =O)CCCC(C(=O)O)N)(C)C; CC1(C(C2C(S1)C(C2
    =O)NC(=O)CCCC(C(=O)O)N)C(=O)O)C; CC1([C@
    @H]([C@@H]2[C@H](S1)[C@@H](C2=O)NC(=O)CC
    C[C@@H](C(=O)O)N)C(=O)O)C    		 (1S,4S,5S,7R)-7-{[(5S)-5-AMINO-5-CARBOXYPENTANOYL]AMINO}-3,3-DIMETHYL-6-OXO-2-THIABICYCLO[3.2.0]HEPTANE-4-CARBOXYLIC ACID
    12337 A15
    CHEMBL67116
    ZINC000013477123    		 1 C24 H14 Cl2 O4 InChI=1S/C24H14Cl2O4/c25-
    18-11-14(7-9-20(18)27)24(
    15-8-10-21(28)19(26)12-15
    )17-6-2-4-13-3-1-5-16(22(
    13)17)23(29)30-24/h1-12,2
    7-28H;
    HCQHFJBXXMFZHF-UHFFFAOYSA-N    		 Clc1c(O)ccc(c1)C4(OC(=O)c2c3c(ccc2)cccc3
    4)c5ccc(O)c(Cl)c5; Oc1ccc(cc1Cl)C2(OC(=O
    )c3cccc4cccc2c34)c5ccc(O)c(Cl)c5; c1cc2c
    ccc3c2c(c1)C(=O)OC3(c4ccc(c(c4)Cl)O)c5cc
    c(c(c5)Cl)O    		 3'-3"-DICHLOROPHENOL-1,8-3H-BENZO[DE]ISOCHROMEN-1-ONE;
    A156
    12338 A16
    ZINC000064511976    		 10 C19 H35 N O13 InChI=1S/C19H35NO13/c1-5-
    9(20-7-2-6(3-21)10(23)13(
    26)11(7)24)12(25)16(29)19
    (31-5)33-17-8(4-22)32-18(
    30)15(28)14(17)27/h5-30H,
    2-4H2,1H3/t5-,6-,7+,8-,9-
    ,10-,11+,12+,13+,14-,15-,
    16-,17-,18-,19-/m1/s1;
    ARPGGXAVVRZVTA-FCTHMPQMSA-N    		 C[CH]1O[CH](O[CH]2[CH](O)[CH](O)[CH](O)O
    [CH]2CO)[CH](O)[CH](O)[CH]1N[CH]3C[CH](C
    O)[CH](O)[CH](O)[CH]3O; C[C@@H]1[C@H]([C
    @@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@H]
    ([C@@H]([C@H]2O)O)O)CO)O)O)N[C@H]3CC([C@
    H]([C@@H]([C@H]3O)O)O)CO; C[C@H]1O[C@H](
    O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2
    CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]3C[C@H]
    (CO)[C@@H](O)[C@H](O)[C@H]3O; CC1C(C(C(C
    (O1)OC2C(OC(C(C2O)O)O)CO)O)O)NC3CC(C(C(C
    3O)O)O)CO; OC3C(OC2OC(C)C(NC1CC(CO)C(O)C
    (O)C1O)C(O)C2O)C(OC(O)C3O)CO    		 4-O-(4,6-dideoxy-4-{[(1S,2S,3S,4R,5S)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]amino}-alpha-D-glucopyranosyl)-beta-D-glucopyranose
    12339 A17
    CHEMBL492265
    DB07307
    ZINC000034285200    		 4 C26 H23 N3 O InChI=1S/C26H23N3O/c1-16-
    5-3-4-6-22(16)25-23-12-9-
    18(13-20(23)15-27-29-25)2
    4-14-19(8-7-17(24)2)26(30
    )28-21-10-11-21/h3-9,12-1
    5,21H,10-11H2,1-2H3,(H,28
    ,30);
    GQXMJOSCBRZMKE-UHFFFAOYSA-N    		 Cc1ccccc1c2c3ccc(cc3cnn2)c4cc(ccc4C)C(=O
    )NC5CC5; Cc1ccccc1c2nncc3cc(ccc23)c4cc(c
    cc4C)C(=O)NC5CC5; O=C(NC1CC1)c5cc(c2ccc3
    c(c2)cnnc3c4ccccc4C)c(cc5)C    		 N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide
    12340 A18
    CHEMBL197550
    DB07308
    ZINC000016052425    		 1 C12 H9 Cl O3 InChI=1S/C12H9ClO3/c13-10
    -4-2-1-3-8(10)7-9-5-6-11(
    16-9)12(14)15/h1-6H,7H2,(
    H,14,15);
    YRUPEIZURHOLHV-UHFFFAOYSA-N    		 Clc1ccccc1Cc2oc(cc2)C(=O)O; OC(=O)c1oc(C
    c2ccccc2Cl)cc1; c1ccc(c(c1)Cc2ccc(o2)C(=
    O)O)Cl    		 5-(2-CHLOROBENZYL)-2-FUROIC ACID
    12341 A19
    CHEMBL212522
    DB07309
    ZINC000000754636    		 1 C13 H9 Br Cl N O4 S InChI=1S/C13H9BrClNO4S/c1
    4-8-1-6-12(11(7-8)13(17)1
    8)16-21(19,20)10-4-2-9(15
    )3-5-10/h1-7,16H,(H,17,18
    );
    JDVLYAYDIMUAAC-UHFFFAOYSA-N    		 OC(=O)c1cc(Br)ccc1N[S](=O)(=O)c2ccc(Cl)c
    c2; Brc2cc(c(NS(=O)(=O)c1ccc(Cl)cc1)cc2)
    C(=O)O; c1cc(ccc1S(=O)(=O)Nc2ccc(cc2C(=O
    )O)Br)Cl    		 5-BROMO-2-{[(4-CHLOROPHENYL)SULFONYL]AMINO}BENZOIC ACID
    12342 A1A
    CHEMBL197165
    ZINC000016051827    		 2 C33 H40 N4 O6 InChI=1S/C33H40N4O6/c1-22
    (2)28(35-32(41)43-3)30(39
    )36-37(20-24-14-8-5-9-15-
    24)21-33(42,19-23-12-6-4-
    7-13-23)31(40)34-29-26-17
    -11-10-16-25(26)18-27(29)
    38/h4-17,22,27-29,38,42H,
    18-21H2,1-3H3,(H,34,40)(H
    ,35,41)(H,36,39)/t27-,28+
    ,29+,33+/m1/s1;
    KEFISYJDRSSULW-GQPDOWDHSA-N    		 CC(C)[C@@H](C(=O)N[N@](Cc1ccccc1)C[C@@](
    Cc2ccccc2)(C(=O)N[C@H]3c4ccccc4C[C@H]3O)
    O)NC(=O)OC; O=C(OC)NC(C(=O)NN(Cc1ccccc1)
    CC(O)(C(=O)NC3c2ccccc2CC3O)Cc4ccccc4)C(C
    )C; COC(=O)N[C@@H](C(C)C)C(=O)NN(Cc1cccc
    c1)C[C@@](O)(Cc2ccccc2)C(=O)N[C@@H]3[C@H
    ](O)Cc4ccccc34; COC(=O)N[CH](C(C)C)C(=O)
    NN(Cc1ccccc1)C[C](O)(Cc2ccccc2)C(=O)N[CH
    ]3[CH](O)Cc4ccccc34; CC(C)C(C(=O)NN(Cc1c
    cccc1)CC(Cc2ccccc2)(C(=O)NC3c4ccccc4CC3O
    )O)NC(=O)OC    		 6-AMINO HEXANOIC ACID
    12343 A1A0J 6 C13 H13 N3 O3 InChI=1S/C13H13N3O3/c1-15
    -8-4-2-3-5-9(8)16(13(15)1
    9)10-6-7-11(17)14-12(10)1
    8/h2-5,10H,6-7H2,1H3,(H,1
    4,17,18)/t10-/m0/s1;
    VFDZUWPTOYTMAL-JTQLQIEISA-N    		 CN1c2ccccc2N(C1=O)[C@H]3CCC(=O)NC3=O; CN
    1C(=O)N([C@H]2CCC(=O)NC2=O)c3ccccc13; CN
    1c2ccccc2N(C1=O)C3CCC(=O)NC3=O; O=C1NC(=
    O)CCC1N1c2ccccc2N(C)C1=O; CN1C(=O)N([CH]
    2CCC(=O)NC2=O)c3ccccc13    		 (3S)-3-(3-methyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)piperidine-2,6-dione
    12344 A1A0L 0 C10 H15 N2 O8 P InChI=1S/C10H15N2O8P/c1-5
    -3-12(10(14)11-8(5)18-2)9
    -7(13)6(4-19-9)20-21(15,1
    6)17/h3,6-7,9,13H,4H2,1-2
    H3,(H2,15,16,17)/t6-,7+,9
    +/m0/s1;
    OJDLFCPBILBUDP-LKEWCRSYSA-N    		 O=P(O)(O)OC1COC(N2C=C(C)C(=NC2=O)OC)C1O;
    CC1=CN(C(=O)N=C1OC)[C@H]2[C@@H]([C@H](C
    O2)OP(=O)(O)O)O; COC1=NC(=O)N(C=C1C)[CH]
    2OC[CH](O[P](O)(O)=O)[CH]2O; CC1=CN(C(=O
    )N=C1OC)C2C(C(CO2)OP(=O)(O)O)O; COC1=NC(
    =O)N(C=C1C)[C@@H]2OC[C@H](O[P](O)(O)=O)[
    C@H]2O    		 1-{(2R,3R,4S)-3-hydroxy-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]oxolan-2-yl}-4-methoxy-5-methylpyrimidin-2(1H)-one
    12345 A1A1W 1 C21 H23 F3 N2 O3 InChI=1S/C21H23F3N2O3/c22
    -21(23,24)15-3-1-14(2-4-1
    5)20(5-6-20)18(28)25-10-1
    6-11-26(17(27)12-29-16)19
    -7-13(8-19)9-19/h1-4,13,1
    6H,5-12H2,(H,25,28)/t13-,
    16-,19-/m1/s1;
    MGXLQVNOTOHKMK-VVFCZOMOSA-N    		 FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)NC[CH]3CN(
    C(=O)CO3)C45CC(C4)C5; c1cc(ccc1C2(CC2)C(
    =O)NC[C@@H]3CN(C(=O)CO3)C45CC(C4)C5)C(F)
    (F)F; O=C1COC(CN1C12CC(C1)C2)CNC(=O)C1(C
    C1)c1ccc(cc1)C(F)(F)F; c1cc(ccc1C2(CC2)C
    (=O)NCC3CN(C(=O)CO3)C45CC(C4)C5)C(F)(F)F
    ; FC(F)(F)c1ccc(cc1)C2(CC2)C(=O)NC[C@@H]
    3CN(C(=O)CO3)C45CC(C4)C5    		 N-{[(2R)-4-(bicyclo[1.1.1]pentan-1-yl)-5-oxomorpholin-2-yl]methyl}-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
    12346 A1A23 2 C15 H14 N4 O2 S2 InChI=1S/C15H14N4O2S2/c1-
    7-8(2)23-14-11(7)12(16)18
    -10(19-14)6-22-13-9(15(20
    )21)4-3-5-17-13/h3-5H,6H2
    ,1-2H3,(H,20,21)(H2,16,18
    ,19);
    KJEORLGJPGWLTQ-UHFFFAOYSA-N    		 O=C(O)c1cccnc1SCc1nc(N)c2c(n1)sc(C)c2C;
    Cc1c(sc2c1c(nc(n2)CSc3c(cccn3)C(=O)O)N)C
    ; Cc1sc2nc(CSc3ncccc3C(O)=O)nc(N)c2c1C    		 2-{[(4-amino-5,6-dimethylthieno[2,3-d]pyrimidin-2-yl)methyl]sulfanyl}pyridine-3-carboxylic acid
    12347 A1A2A 1 C24 H25 Cl N2 O3 InChI=1S/C24H25ClN2O3/c25
    -19-7-5-18(6-8-19)24(9-10
    -24)23(29)26-13-21-14-27(
    22(28)15-30-21)20-11-16-3
    -1-2-4-17(16)12-20/h1-8,2
    0-21H,9-15H2,(H,26,29)/t2
    1-/m1/s1;
    ZDCUVQHVRIOGTN-OAQYLSRUSA-N    		 c1ccc2c(c1)CC(C2)N3C[C@H](OCC3=O)CNC(=O)
    C4(CC4)c5ccc(cc5)Cl; Clc1ccc(cc1)C2(CC2)
    C(=O)NC[C@@H]3CN(C4Cc5ccccc5C4)C(=O)CO3;
    c1ccc2c(c1)CC(C2)N3CC(OCC3=O)CNC(=O)C4(
    CC4)c5ccc(cc5)Cl; O=C1COC(CN1C1Cc2ccccc2
    C1)CNC(=O)C1(CC1)c1ccc(Cl)cc1; Clc1ccc(c
    c1)C2(CC2)C(=O)NC[CH]3CN(C4Cc5ccccc5C4)C
    (=O)CO3    		 1-(4-chlorophenyl)-N-{[(2R)-4-(2,3-dihydro-1H-inden-2-yl)-5-oxomorpholin-2-yl]methyl}cyclopropane-1-carboxamide
    12348 A1A7R 0 C28 H34 N2 O3 InChI=1S/C28H34N2O3/c1-25
    -17-26-11-12-28(25,33-3)2
    4(30(32)23(25)18-7-5-4-6-
    8-18)27(26)13-14-29(2)22(
    26)15-19-9-10-20(31)16-21
    (19)27/h4-10,16,22-24,31-
    32H,11-15,17H2,1-3H3/t22-
    ,23-,24+,25+,26-,27+,28+/
    m1/s1;
    URISONBJUGKTRZ-GKTFKBBASA-N    		 C[C@@]12C[C@@]34CC[C@@]1([C@H]([C@@]35CC
    N([C@@H]4Cc6c5cc(cc6)O)C)N([C@@H]2c7cccc
    c7)O)OC; CC12CC34CCC1(C(C35CCN(C4Cc6c5cc
    (cc6)O)C)N(C2c7ccccc7)O)OC; CO[C@]12CC[C
    @]34C[C@@]1(C)[C@H](N(O)[C@H]2[C@@]35CCN
    (C)[C@@H]4Cc6ccc(O)cc56)c7ccccc7; Oc1ccc
    2CC3N(C)CCC4(C5N(O)C(c6ccccc6)C6(C)CC34C
    CC56OC)c2c1; CO[C]12CC[C]34C[C]1(C)[CH](
    N(O)[CH]2[C]35CCN(C)[CH]4Cc6ccc(O)cc56)c
    7ccccc7    		 (2R,3S,3aR,5aS,6R,11bR,11cS)-3a-methoxy-3,14-dimethyl-2-phenyl-2,3,3a,4,5,6,7,11c-octahydro-1H-6,11b-(epiminoethano)-3,5a-methanonaphtho[2,1-g]indole-1,10-diol
    12349 A1A7S 0 C18 H27 N2 O9 P S InChI=1S/C18H27N2O9PS/c1-
    18(2,11-29-30(26,27)28)15
    (23)16(24)20-8-7-14(22)19
    -9-10-31-17(25)12-5-3-4-6
    -13(12)21/h3-6,15,21,23H,
    7-11H2,1-2H3,(H,19,22)(H,
    20,24)(H2,26,27,28)/t15-/
    m0/s1;
    YRBIVPNDRWEBFM-HNNXBMFYSA-N    		 Oc1ccccc1C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(
    C)COP(=O)(O)O; CC(C)(COP(=O)(O)O)[C@H](C
    (=O)NCCC(=O)NCCSC(=O)c1ccccc1O)O; CC(C)(
    CO[P](O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS
    C(=O)c1ccccc1O; CC(C)(CO[P](O)(O)=O)[CH]
    (O)C(=O)NCCC(=O)NCCSC(=O)c1ccccc1O; CC(C
    )(COP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)c1
    ccccc1O)O    		 S-{2-[(N-{(2R)-2-hydroxy-3,3-dimethyl-4-[(trihydroxy-lambda~5~-phosphanyl)oxy]butanoyl}-beta-alanyl)amino]ethyl} 2-hydroxybenzene-1-carbothioate
    12350 A1AA0 2 C28 H28 F3 N5 O3 InChI=1S/C28H28F3N5O3/c1-
    14(2)8-22(35(3)25(37)21-9
    -16-18(29)10-19(30)23(31)
    24(16)33-21)26(38)36-13-2
    8(11-15(36)12-32)17-6-4-5
    -7-20(17)34-27(28)39/h4-7
    ,9-10,12,14-15,22,32-33H,
    8,11,13H2,1-3H3,(H,34,39)
    /b32-12+/t15-,22+,28+/m1/
    s1;
    HTIJRVKDMBVLCG-RAAJOXOESA-N    		 Fc1cc(F)c(F)c2[NH]c(cc12)C(=O)N(C)C(CC(C
    )C)C(=O)N1CC2(CC1C=N)c1ccccc1NC2=O; [H]/
    N=C/[C@@H]1C[C@]2(CN1C(=O)[C@H](CC(C)C)N
    (C)C(=O)c3cc4c(cc(c(c4[nH]3)F)F)F)c5cccc
    c5NC2=O; CC(C)C[CH](N(C)C(=O)c1[nH]c2c(F
    )c(F)cc(F)c2c1)C(=O)N3C[C]4(C[CH]3C=N)C(
    =O)Nc5ccccc45; CC(C)C[C@H](N(C)C(=O)c1[n
    H]c2c(F)c(F)cc(F)c2c1)C(=O)N3C[C@]4(C[C@
    H]3C=N)C(=O)Nc5ccccc45; CC(C)CC(C(=O)N1C
    C2(CC1C=N)c3ccccc3NC2=O)N(C)C(=O)c4cc5c(
    cc(c(c5[nH]4)F)F)F    		 4,6,7-trifluoro-N-{(2S)-1-[(3R,5'R)-5'-(iminomethyl)-2-oxo-1,2-dihydrospiro[indole-3,3'-pyrrolidin]-1'-yl]-4-methyl-1-oxopentan-2-yl}-N-methyl-1H-indole-2-carboxamide;
    EDP-235
    12351 A1AA1 1 C15 H21 N O2 InChI=1S/C15H21NO2/c1-11(
    17)16-14-9-7-13(8-10-14)1
    5(18)12-5-3-2-4-6-12/h7-1
    0,12,15,18H,2-6H2,1H3,(H,
    16,17)/t15-/m1/s1;
    JGDCZRXYVXBBMP-OAHLLOKOSA-N    		 CC(=O)Nc1ccc(cc1)[C@H](O)C2CCCCC2; OC(c1
    ccc(NC(C)=O)cc1)C1CCCCC1; CC(=O)Nc1ccc(c
    c1)[CH](O)C2CCCCC2; CC(=O)Nc1ccc(cc1)[C@
    @H](C2CCCCC2)O; CC(=O)Nc1ccc(cc1)C(C2CCC
    CC2)O    		 N-{4-[(R)-cyclohexyl(hydroxy)methyl]phenyl}acetamide
    12352 A1AA2 1 C21 H21 Cl F5 N3 O4 InChI=1S/C21H21ClF5N3O4/c
    1-3-30(7-8-31)20(33)28-16
    -10-17(34-11(2)21(25,26)2
    7)12(9-15(16)24)19(32)29-
    18-13(22)5-4-6-14(18)23/h
    4-6,9-11,31H,3,7-8H2,1-2H
    3,(H,28,33)(H,29,32)/t11-
    /m0/s1;
    LBIUCQQLEKERKJ-NSHDSACASA-N    		 CCN(CCO)C(=O)Nc1cc(c(cc1F)C(=O)Nc2c(cccc
    2Cl)F)OC(C)C(F)(F)F; CCN(CCO)C(=O)Nc1cc(
    c(cc1F)C(=O)Nc2c(cccc2Cl)F)O[C@@H](C)C(F
    )(F)F; CCN(CCO)C(=O)Nc1cc(O[C@@H](C)C(F)
    (F)F)c(cc1F)C(=O)Nc2c(F)cccc2Cl; Clc1ccc
    c(F)c1NC(=O)c1cc(F)c(NC(=O)N(CC)CCO)cc1O
    C(C)C(F)(F)F; CCN(CCO)C(=O)Nc1cc(O[CH](C
    )C(F)(F)F)c(cc1F)C(=O)Nc2c(F)cccc2Cl    		 N-(2-chloro-6-fluorophenyl)-4-[ethyl(2-hydroxyethyl)carbamamido]-5-fluoro-2-{[(2S)-1,1,1-trifluoropropan-2-yl]oxy}benzamide
    12353 A1AA3 1 C16 H14 N4 InChI=1S/C16H14N4/c17-13-
    4-6-19-15(9-13)11-2-1-3-1
    2(8-11)16-10-14(18)5-7-20
    -16/h1-10H,(H2,17,19)(H2,
    18,20);
    XLXGLQRJMSGVPH-UHFFFAOYSA-N    		 Nc1ccnc(c1)c2cccc(c2)c3cc(N)ccn3; c1cc(c
    c(c1)c2cc(ccn2)N)c3cc(ccn3)N; Nc1cc(ncc1
    )c1cc(ccc1)c1cc(N)ccn1    		 (2P,2'P)-2,2'-(1,3-phenylene)di(pyridin-4-amine)
    12354 A1AA6 1 C9 H10 Cl N O2 InChI=1S/C9H10ClNO2/c1-2-
    13-9(12)11-8-5-3-4-7(10)6
    -8/h3-6H,2H2,1H3,(H,11,12
    );
    LBVUCHGNHUEOFH-UHFFFAOYSA-N    		 Clc1cc(NC(=O)OCC)ccc1; CCOC(=O)Nc1cccc(c
    1)Cl; CCOC(=O)Nc1cccc(Cl)c1    		 ethyl (3-chlorophenyl)carbamate
    12355 A1AA7 1 C16 H23 N O InChI=1S/C16H23NO/c1-13(2
    )16(18)17-10-8-15(9-11-17
    )12-14-6-4-3-5-7-14/h3-7,
    13,15H,8-12H2,1-2H3;
    VACPZZBFCLJGKU-UHFFFAOYSA-N    		 O=C(C(C)C)N1CCC(Cc2ccccc2)CC1; CC(C)C(=O
    )N1CCC(CC1)Cc2ccccc2    		 1-(4-benzylpiperidin-1-yl)-2-methylpropan-1-one
    12356 A1AA8 1 C7 H8 N2 O S InChI=1S/C7H8N2OS/c1-11-7
    -5(6(8)10)3-2-4-9-7/h2-4H
    ,1H3,(H2,8,10);
    YDYXNHSKBIZKFD-UHFFFAOYSA-N    		 CSc1ncccc1C(N)=O; CSc1c(cccn1)C(=O)N 2-(methylsulfanyl)pyridine-3-carboxamide
    12357 A1AA9 1 C12 H16 N2 O InChI=1S/C12H16N2O/c13-12
    (15)10-6-2-3-7-11(10)14-8
    -4-1-5-9-14/h2-3,6-7H,1,4
    -5,8-9H2,(H2,13,15);
    VTXYPPVXMJMLCY-UHFFFAOYSA-N    		 c1ccc(c(c1)C(=O)N)N2CCCCC2; NC(=O)c1cccc
    c1N1CCCCC1; NC(=O)c1ccccc1N2CCCCC2    		 2-(piperidin-1-yl)benzamide
    12358 A1AAB 4 C19 H17 F3 N8 O2 S InChI=1S/C19H17F3N8O2S/c1
    -9(32-3)14-13(8-24-17-15(
    14)27-10(2)33-17)29-18(31
    )28-11-6-12(19(20,21)22)1
    6(23-7-11)30-25-4-5-26-30
    /h4-9H,1-3H3,(H2,28,29,31
    );
    UVUPDKHEDALPJC-UHFFFAOYSA-N    		 Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4ncc
    n4)C(F)(F)F)C(C)OC; CO[CH](C)c1c(NC(=O)N
    c2cnc(n3nccn3)c(c2)C(F)(F)F)cnc4sc(C)nc1
    4; Cc1nc2c(c(cnc2s1)NC(=O)Nc3cc(c(nc3)n4
    nccn4)C(F)(F)F)[C@H](C)OC; FC(F)(F)c1cc(
    cnc1n1nccn1)NC(=O)Nc1cnc2sc(C)nc2c1C(C)O
    C; CO[C@@H](C)c1c(NC(=O)Nc2cnc(n3nccn3)c
    (c2)C(F)(F)F)cnc4sc(C)nc14    		 N-{7-[(1S)-1-methoxyethyl]-2-methyl[1,3]thiazolo[5,4-b]pyridin-6-yl}-N'-[6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea
    12359 A1AAD 2 C35 H34 Cl F7 N10 O3 InChI=1S/C35H34ClF7N10O3/
    c1-32(2,35(41,42)43)16-34
    (20-6-3-18(4-7-20)24-14-4
    6-53(50-24)21-8-9-21)28(5
    4)51(30(44)48-34)25(15-56
    -31(55)49-33(11-12-33)27(
    37)38)19-5-10-23(36)22(13
    -19)26-45-17-47-52(26)29(
    39)40/h3-7,10,13-14,17,21
    ,25,27,29H,8-9,11-12,15-1
    6H2,1-2H3,(H2,44,48)(H,49
    ,55)/t25-,34-/m1/s1;
    PZNXPIKYOCIJGV-QCBOHVIISA-N    		 CC(C)(CC1(C(=O)N(C(=N)N1)C(COC(=O)NC2(CC
    2)C(F)F)c3ccc(c(c3)c4ncnn4C(F)F)Cl)c5ccc
    (cc5)c6cnn(n6)C7CC7)C(F)(F)F; CC(C)(C[C@
    @]1(NC(=N)N([C@H](COC(=O)NC2(CC2)C(F)F)c
    3ccc(Cl)c(c3)c4ncnn4C(F)F)C1=O)c5ccc(cc5
    )c6cnn(n6)C7CC7)C(F)(F)F; [H]/N=C\1/N[C@
    ](C(=O)N1[C@H](COC(=O)NC2(CC2)C(F)F)c3cc
    c(c(c3)c4ncnn4C(F)F)Cl)(CC(C)(C)C(F)(F)F
    )c5ccc(cc5)c6cnn(n6)C7CC7; CC(C)(C[C]1(N
    C(=N)N([CH](COC(=O)NC2(CC2)C(F)F)c3ccc(C
    l)c(c3)c4ncnn4C(F)F)C1=O)c5ccc(cc5)c6cnn
    (n6)C7CC7)C(F)(F)F; FC(F)n1ncnc1c1cc(ccc
    1Cl)C(COC(=O)NC1(CC1)C(F)F)N1C(=O)C(CC(C
    )(C)C(F)(F)F)(NC1=N)c1ccc(cc1)c1cnn(n1)C
    1CC1    		 (2S)-2-{(3M)-4-chloro-3-[1-(difluoromethyl)-1H-1,2,4-triazol-5-yl]phenyl}-2-[(2E,4R)-4-[4-(2-cyclopropyl-2H-1,2,3-triazol-4-yl)phenyl]-2-imino-5-oxo-4-(3,3,3-trifluoro-2,2-dimethylpropyl)imidazolidin-1-yl]ethyl [1-(difluoromethyl)cyclopropyl]carbamate
    12360 A1AAF 1 C20 H18 Cl N5 O4 S InChI=1S/C20H18ClN5O4S/c1
    -22-17-13-18(25-12(24-17)
    6-4-9-3-5-11(21)31-9)26(8
    -23-13)14-10-7-20(10,19(2
    9)30-2)16(28)15(14)27/h3,
    5,8,10,14-16,27-28H,7H2,1
    -2H3,(H,22,24,25)/t10?,14
    ?,15?,16?,20-/m0/s1;
    OXHKHNQYCDYUIU-LJARFEBYSA-N    		 CNc1c2c(nc(n1)C#Cc3ccc(s3)Cl)n(cn2)[C@@H
    ]4[C@H]5C[C@]5([C@H]([C@H]4O)O)C(=O)OC;
    CNc1nc(nc2n(cnc12)[C@H]3[C@H](O)[C@H](O)
    [C@@]4(C[C@H]34)C(=O)OC)C#Cc5sc(Cl)cc5;
    CNc1c2c(nc(n1)C#Cc3ccc(s3)Cl)n(cn2)C4C5C
    C5(C(C4O)O)C(=O)OC; CNc1nc(nc2n(cnc12)[C
    H]3[CH](O)[CH](O)[C]4(C[CH]34)C(=O)OC)C#
    Cc5sc(Cl)cc5; Clc1ccc(C#Cc2nc(NC)c3ncn(C
    4C5CC5(C(=O)OC)C(O)C4O)c3n2)s1    		 methyl (1S,2R,3S,4R,5R)-4-{2-[(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)-9H-purin-9-yl}-2,3-dihydroxybicyclo[3.1.0]hexane-1-carboxylate
    12361 A1AAG 1 C14 H25 N2 O8 P InChI=1S/C14H25N2O8P/c1-3
    -15-13(20)11(16-9(2)17)6-
    7-25(23,24)8-10(14(21)22)
    4-5-12(18)19/h10-11H,3-8H
    2,1-2H3,(H,15,20)(H,16,17
    )(H,18,19)(H,21,22)(H,23,
    24)/t10-,11+/m1/s1;
    FBTVOHNDHFNRHH-MNOVXSKESA-N    		 CCNC(=O)[CH](CC[P](O)(=O)C[CH](CCC(O)=O)
    C(O)=O)NC(C)=O; CCNC(=O)[C@H](CC[P](O)(=
    O)C[C@@H](CCC(O)=O)C(O)=O)NC(C)=O; CCNC(
    =O)[C@H](CCP(=O)(C[C@@H](CCC(=O)O)C(=O)O
    )O)NC(=O)C; CCNC(=O)C(CCP(=O)(CC(CCC(=O)
    O)C(=O)O)O)NC(=O)C; OC(=O)CCC(CP(=O)(O)C
    CC(NC(C)=O)C(=O)NCC)C(=O)O    		 (2S)-2-{[(S)-[(3S)-3-acetamido-4-(ethylamino)-4-oxobutyl](hydroxy)phosphoryl]methyl}pentanedioic acid
    12362 A1AAK 3 C42 H54 N4 O6 InChI=1S/C42H54N4O6/c47-4
    0(48)37(34-10-13-43-22-34
    )19-28-4-1-7-31(16-28)25-
    46(26-32-8-2-5-29(17-32)2
    0-38(41(49)50)35-11-14-44
    -23-35)27-33-9-3-6-30(18-
    33)21-39(42(51)52)36-12-1
    5-45-24-36/h1-9,16-18,34-
    39,43-45H,10-15,19-27H2,(
    H,47,48)(H,49,50)(H,51,52
    )/t34-,35-,36-,37-,38-,39
    -/m0/s1;
    BRLGERLDHZRETI-BGBFCPIGSA-N    		 c1cc(cc(c1)CN(Cc2cccc(c2)C[C@@H]([C@H]3C
    CNC3)C(=O)O)Cc4cccc(c4)C[C@@H]([C@H]5CCN
    C5)C(=O)O)C[C@@H]([C@H]6CCNC6)C(=O)O; OC
    (=O)[C@@H](Cc1cccc(CN(Cc2cccc(C[C@@H]([C
    @H]3CCNC3)C(O)=O)c2)Cc4cccc(C[C@@H]([C@H
    ]5CCNC5)C(O)=O)c4)c1)[C@H]6CCNC6; OC(=O)
    [CH](Cc1cccc(CN(Cc2cccc(C[CH]([CH]3CCNC3
    )C(O)=O)c2)Cc4cccc(C[CH]([CH]5CCNC5)C(O)
    =O)c4)c1)[CH]6CCNC6; O=C(O)C(Cc1cccc(c1)
    CN(Cc1cccc(CC(C(=O)O)C2CCNC2)c1)Cc1cc(CC
    (C2CCNC2)C(=O)O)ccc1)C1CCNC1; c1cc(cc(c1
    )CN(Cc2cccc(c2)CC(C3CCNC3)C(=O)O)Cc4cccc
    (c4)CC(C5CCNC5)C(=O)O)CC(C6CCNC6)C(=O)O    		 muvalaplin ;
    (2S,2'S,2''S)-3,3',3''-[azaniumyltris(methylene-3,1-phenylene)]tris{2-[(3R)-pyrrolidin-1-ium-3-yl]propanoate}
    12363 A1AAM 2 C27 H34 N4 O5 InChI=1S/C27H34N4O5/c32-2
    5(33)23(19-7-9-28-15-19)1
    3-17-3-1-5-21(11-17)30-27
    (36)31-22-6-2-4-18(12-22)
    14-24(26(34)35)20-8-10-29
    -16-20/h1-6,11-12,19-20,2
    3-24,28-29H,7-10,13-16H2,
    (H,32,33)(H,34,35)(H2,30,
    31,36)/t19-,20-,23-,24-/m
    0/s1;
    HICCAHJBPZUBFA-TZYAJKAJSA-N    		 OC(=O)[CH](Cc1cccc(NC(=O)Nc2cccc(C[CH]([
    CH]3CCNC3)C(O)=O)c2)c1)[CH]4CCNC4; O=C(O
    )C(Cc1cc(ccc1)NC(=O)Nc1cc(CC(C2CCNC2)C(=
    O)O)ccc1)C1CCNC1; c1cc(cc(c1)NC(=O)Nc2cc
    cc(c2)C[C@@H]([C@H]3CCNC3)C(=O)O)C[C@@H]
    ([C@H]4CCNC4)C(=O)O; c1cc(cc(c1)NC(=O)Nc
    2cccc(c2)CC(C3CCNC3)C(=O)O)CC(C4CCNC4)C(
    =O)O; OC(=O)[C@@H](Cc1cccc(NC(=O)Nc2cccc
    (C[C@@H]([C@H]3CCNC3)C(O)=O)c2)c1)[C@H]4
    CCNC4    		 (2S,2'S)-3,3'-[carbonylbis(azanediyl-3,1-phenylene)]bis{2-[(3R)-pyrrolidin-1-ium-3-yl]propanoate};
    LY3441732
    12364 A1AAN 2 C27 H37 N7 O13 P3 S InChI=1S/C27H36N7O13P3S/c
    1-17-23(10-12-46-50(43,44
    )47-49(40,41)42)51-26(33(
    17)15-20-14-29-18(2)30-24
    (20)28)27(3,37)48(38,39)4
    5-11-9-21-16-34(32-31-21)
    22(25(35)36)13-19-7-5-4-6
    -8-19/h4-8,14,16,22,37H,9
    -13,15H2,1-3H3,(H6-,28,29
    ,30,35,36,38,39,40,41,42,
    43,44)/p+1/t22-,27+/m1/s1;
    SNCWGRJABBQATK-AMGIVPHBSA-O    		 Cc1ncc(C[n+]2c(C)c(CCO[P](O)(=O)O[P](O)(
    O)=O)sc2[C](C)(O)[P](O)(=O)OCCc3cn(nn3)[
    CH](Cc4ccccc4)C(O)=O)c(N)n1; Cc1ncc(C[n+
    ]2c(C)c(CCO[P](O)(=O)O[P](O)(O)=O)sc2[C@
    @](C)(O)[P](O)(=O)OCCc3cn(nn3)[C@H](Cc4c
    cccc4)C(O)=O)c(N)n1; Cc1c(sc([n+]1Cc2cnc
    (nc2N)C)C(C)(O)P(=O)(O)OCCc3cn(nn3)C(Cc4
    ccccc4)C(=O)O)CCOP(=O)(O)OP(=O)(O)O; Cc1
    c(sc([n+]1Cc2cnc(nc2N)C)[C@@](C)(O)P(=O)
    (O)OCCc3cn(nn3)[C@H](Cc4ccccc4)C(=O)O)CC
    OP(=O)(O)OP(=O)(O)O; OP(=O)(OCCc1cn(nn1)
    C(Cc1ccccc1)C(=O)O)C(C)(O)c1sc(CCOP(=O)(
    O)OP(=O)(O)O)c(C)[n+]1Cc1cnc(C)nc1N    		 3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-{(1S)-1-[(S)-(2-{1-[(1R)-1-carboxy-2-phenylethyl]-1H-1,2,3-triazol-4-yl}ethoxy)(hydroxy)phosphoryl]-1-hydroxyethyl}-5-(2-{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
    12365 A1AAQ 0 C21 H21 N5 O2 InChI=1S/C21H21N5O2/c22-2
    0(23)14-4-8-18(9-5-14)27-
    12-16-2-1-3-17(26-16)13-2
    8-19-10-6-15(7-11-19)21(2
    4)25/h1-11H,12-13H2,(H3,2
    2,23)(H3,24,25);
    UDMQJIVHWQYKTJ-UHFFFAOYSA-N    		 NC(=N)c1ccc(OCc2cccc(COc3ccc(cc3)C(N)=N)
    n2)cc1; [H]/N=C(\N)/c1ccc(cc1)OCc2nc(ccc
    2)COc3ccc(cc3)/C(=N\[H])/N; c1cc(nc(c1)C
    Oc2ccc(cc2)C(=N)N)COc3ccc(cc3)C(=N)N; N=
    C(N)c1ccc(cc1)OCc1cccc(COc2ccc(cc2)C(=N)
    N)n1    		 4,4'-[pyridine-2,6-diylbis(methyleneoxy)]di(benzene-1-carboximidamide)
    12366 A1AAR 1 C20 H24 N4 O3 InChI=1S/C20H24N4O3/c1-12
    -3-8-17(14-4-6-16(25)7-5-
    14)24(11-12)20(27)19(26)2
    3-15-9-13(2)18(21)22-10-1
    5/h4-7,9-10,12,17,25H,3,8
    ,11H2,1-2H3,(H2,21,22)(H,
    23,26)/t12-,17+/m0/s1;
    HMVOCICCTIDOOG-YVEFUNNKSA-N    		 C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(C
    )c2)c3ccc(O)cc3; CC1CCC(c2ccc(O)cc2)N(C1
    )C(=O)C(=O)Nc1cc(C)c(N)nc1; C[C@H]1CC[C@
    @H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc
    (O)cc3; Cc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](
    CC[C@@H]2c3ccc(cc3)O)C; Cc1cc(cnc1N)NC(=
    O)C(=O)N2CC(CCC2c3ccc(cc3)O)C    		 N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(4-hydroxyphenyl)-5-methylpiperidin-1-yl]-2-oxoacetamide
    12367 A1AAS 1 C18 H22 N4 O2 InChI=1S/C18H22N4O2/c1-13
    -10-14(12-19-11-13)20-17(
    23)18(24)22-9-4-3-6-16(22
    )15-7-5-8-21(15)2/h5,7-8,
    10-12,16H,3-4,6,9H2,1-2H3
    ,(H,20,23)/t16-/m1/s1;
    LOEKIZPFXJEWMS-MRXNPFEDSA-N    		 Cc1cc(cnc1)NC(=O)C(=O)N2CCCCC2c3cccn3C;
    Cn1cccc1[C@H]2CCCCN2C(=O)C(=O)Nc3cncc(C)
    c3; Cc1cc(cnc1)NC(=O)C(=O)N2CCCC[C@@H]2c
    3cccn3C; Cn1cccc1[CH]2CCCCN2C(=O)C(=O)Nc
    3cncc(C)c3; O=C(C(=O)Nc1cc(C)cnc1)N1CCCC
    C1c1cccn1C    		 N-(5-methylpyridin-3-yl)-2-[(2R)-2-(1-methyl-1H-pyrrol-2-yl)piperidin-1-yl]-2-oxoacetamide
    12368 A1AAT 1 C20 H24 N4 O2 InChI=1S/C20H24N4O2/c1-13
    -8-9-17(15-6-4-3-5-7-15)2
    4(12-13)20(26)19(25)23-16
    -10-14(2)18(21)22-11-16/h
    3-7,10-11,13,17H,8-9,12H2
    ,1-2H3,(H2,21,22)(H,23,25
    )/t13-,17+/m0/s1;
    NMFOHKBBJRAXGJ-SUMWQHHRSA-N    		 Cc1cc(cnc1N)NC(=O)C(=O)N2C[C@H](CC[C@@H]
    2c3ccccc3)C; Cc1cc(cnc1N)NC(=O)C(=O)N2CC
    (CCC2c3ccccc3)C; C[CH]1CC[CH](N(C1)C(=O)
    C(=O)Nc2cnc(N)c(C)c2)c3ccccc3; C[C@H]1CC
    [C@@H](N(C1)C(=O)C(=O)Nc2cnc(N)c(C)c2)c3
    ccccc3; CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)N
    c1cc(C)c(N)nc1    		 N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl]-2-oxoacetamide
    12369 A1AAU 1 C20 H22 N4 O3 InChI=1S/C20H22N4O3/c1-13
    -7-8-17(14-5-3-2-4-6-14)2
    4(12-13)20(27)19(26)23-16
    -9-15(18(21)25)10-22-11-1
    6/h2-6,9-11,13,17H,7-8,12
    H2,1H3,(H2,21,25)(H,23,26
    )/t13-,17+/m0/s1;
    WOYROHAMDDQRBO-SUMWQHHRSA-N    		 CC1CCC(c2ccccc2)N(C1)C(=O)C(=O)Nc1cc(cnc
    1)C(N)=O; CC1CCC(N(C1)C(=O)C(=O)Nc2cc(cn
    c2)C(=O)N)c3ccccc3; C[C@H]1CC[C@@H](N(C1
    )C(=O)C(=O)Nc2cc(cnc2)C(=O)N)c3ccccc3; C
    [CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cncc(c2)C(
    N)=O)c3ccccc3; C[C@H]1CC[C@@H](N(C1)C(=O
    )C(=O)Nc2cncc(c2)C(N)=O)c3ccccc3    		 5-{2-[(2R,5S)-5-methyl-2-phenylpiperidin-1-yl](oxo)acetamido}pyridine-3-carboxamide
    12370 A1AAV 1 C21 H23 N5 O2 S InChI=1S/C21H23N5O2S/c1-1
    2-3-5-17(14-4-6-18-16(8-1
    4)24-11-29-18)26(10-12)21
    (28)20(27)25-15-7-13(2)19
    (22)23-9-15/h4,6-9,11-12,
    17H,3,5,10H2,1-2H3,(H2,22
    ,23)(H,25,27)/t12-,17+/m0
    /s1;
    NXXBDYHMHHINFC-YVEFUNNKSA-N    		 C[CH]1CC[CH](N(C1)C(=O)C(=O)Nc2cnc(N)c(C
    )c2)c3ccc4scnc4c3; C[C@H]1CC[C@@H](N(C1)
    C(=O)C(=O)Nc2cnc(N)c(C)c2)c3ccc4scnc4c3;
    Cc1cc(cnc1N)NC(=O)C(=O)N2CC(CCC2c3ccc4c
    (c3)ncs4)C; Cc1cc(cnc1N)NC(=O)C(=O)N2C[C
    @H](CC[C@@H]2c3ccc4c(c3)ncs4)C; Cc1cc(cn
    c1N)NC(=O)C(=O)N1CC(C)CCC1c1cc2ncsc2cc1    		 N-(6-amino-5-methylpyridin-3-yl)-2-[(2R,5S)-2-(1,3-benzothiazol-5-yl)-5-methylpiperidin-1-yl]-2-oxoacetamide;
    TNG908
    12371 A1AAX 4 C30 H45 N7 O23 P4 InChI=1S/C30H45N7O23P4/c3
    1-26-21-28(34-12-33-26)37
    (13-35-21)30-25(59-62(48,
    49)50)23(45)16(58-30)11-5
    6-64(53,54)60-63(51,52)55
    -10-15-22(44)24(46)29(57-
    15)36-5-1-17(14(9-36)27(3
    2)47)61(6-2-18(38)39,7-3-
    19(40)41)8-4-20(42)43/h1,
    5,9,12-13,15-17,22-25,29-
    30,44-46,61H,2-4,6-8,10-1
    1H2,(H2,32,47)(H,38,39)(H
    ,40,41)(H,42,43)(H,51,52)
    (H,53,54)(H2,31,33,34)(H2
    ,48,49,50)/t15-,16-,17-,2
    2-,23-,24-,25-,29-,30-/m1
    /s1;
    JKBBAKXQOZUNQB-OUZSCQEMSA-N    		 c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O
    P(=O)(O)OCC4C(C(C(O4)N5C=CC(C(=C5)C(=O)N
    )P(CCC(=O)O)(CCC(=O)O)CCC(=O)O)O)O)O)OP(
    =O)(O)O)N; NC(=O)C1=CN(C=C[CH]1[PH](CCC(
    O)=O)(CCC(O)=O)CCC(O)=O)[CH]2O[CH](CO[P]
    (O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O[P]
    (O)(O)=O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)
    [CH]2O; O=C(O)CCP(CCC(=O)O)(CCC(=O)O)C1C
    =CN(C=C1C(N)=O)C1OC(COP(=O)(O)OP(=O)(O)O
    CC2OC(n3cnc4c(N)ncnc43)C(OP(=O)(O)O)C2O)
    C(O)C1O; c1nc(c2c(n1)n(cn2)[C@H]3[C@@H](
    [C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@
    @H]4[C@H]([C@H]([C@@H](O4)N5C=C[C@H](C(=
    C5)C(=O)N)P(CCC(=O)O)(CCC(=O)O)CCC(=O)O)
    O)O)O)OP(=O)(O)O)N; NC(=O)C1=CN(C=C[C@H]
    1[PH](CCC(O)=O)(CCC(O)=O)CCC(O)=O)[C@@H]
    2O[C@H](CO[P](O)(=O)O[P](O)(=O)OC[C@H]3O
    [C@H]([C@H](O[P](O)(O)=O)[C@@H]3O)n4cnc5
    c(N)ncnc45)[C@@H](O)[C@H]2O    		 3,3',3''-({(4R)-1-[(2R,3R,4S,5R)-5-({[(S)-{[(S)-{[(2R,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3-hydroxy-4-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxyoxolan-2-yl]-3-carbamoyl-1,4-dihydropyridin-4-yl}-lambda~5~-phosphanetriyl)tripropanoic acid
    12372 A1AAY 2 C28 H26 N4 O InChI=1S/C28H26N4O/c1-31(
    2)23-16-17-32(19-23)28(33
    )22-13-15-27-25(18-22)26(
    29-30-27)14-12-21-10-6-7-
    11-24(21)20-8-4-3-5-9-20/
    h3-11,13,15,18,23H,16-17,
    19H2,1-2H3,(H,29,30)/t23-
    /m1/s1;
    ZRBBUAGMFWALNG-HSZRJFAPSA-N    		 CN(C)C1CCN(C1)C(=O)c2ccc3c(c2)c(n[nH]3)C
    #Cc4ccccc4c5ccccc5; CN(C)[CH]1CCN(C1)C(=
    O)c2ccc3[nH]nc(C#Cc4ccccc4c5ccccc5)c3c2;
    CN(C)[C@@H]1CCN(C1)C(=O)c2ccc3c(c2)c(n[
    nH]3)C#Cc4ccccc4c5ccccc5; CN(C)C1CCN(C1)
    C(=O)c1cc2c(cc1)[NH]nc2C#Cc1ccccc1c1cccc
    c1; CN(C)[C@@H]1CCN(C1)C(=O)c2ccc3[nH]nc
    (C#Cc4ccccc4c5ccccc5)c3c2    		 {3-[([1,1'-biphenyl]-2-yl)ethynyl]-1H-indazol-5-yl}[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
    12373 A1AB0 1 C11 H10 N2 InChI=1S/C11H10N2/c12-10-
    6-7-13-11(8-10)9-4-2-1-3-
    5-9/h1-8H,(H2,12,13);
    CHVKPWIABFICLK-UHFFFAOYSA-N    		 Nc1ccnc(c1)c2ccccc2; Nc1ccnc(c1)c1ccccc1
    ; c1ccc(cc1)c2cc(ccn2)N    		 2-phenylpyridin-4-amine
    12374 A1AB5 8 C17 H15 N3 O2 InChI=1S/C17H15N3O2/c1-10
    -6-12-7-15-16(22-9-21-15)
    8-14(12)17(20-19-10)11-2-
    4-13(18)5-3-11/h2-5,7-8H,
    6,9,18H2,1H3;
    LFBZZHVSGAHQPP-UHFFFAOYSA-N    		 CC1=NN=C(c2ccc(N)cc2)c3cc4OCOc4cc3C1; Nc
    1ccc(cc1)C1=NN=C(C)Cc2cc3OCOc3cc21; CC1=
    NN=C(c2cc3c(cc2C1)OCO3)c4ccc(cc4)N    		 4-[(5S,8R)-8-methyl-6,7,8,9-tetrahydro-2H,5H-[1,3]dioxolo[4,5-h][2,3]benzodiazepin-5-yl]aniline
    12375 A1AB7 3 C24 H29 N7 O4 InChI=1S/C24H29N7O4/c1-16
    -18(23(29-30(16)2)24(34)2
    8-15-21(32)33)6-13-35-19-
    4-3-7-27-22(19)17-5-8-26-
    20(14-17)31-11-9-25-10-12
    -31/h3-5,7-8,14,25H,6,9-1
    3,15H2,1-2H3,(H,28,34)(H,
    32,33);
    DIEPVGQTGONRKV-UHFFFAOYSA-N    		 Cc1c(c(nn1C)C(=O)NCC(=O)O)CCOc2cccnc2c3c
    cnc(c3)N4CCNCC4; O=C(NCC(=O)O)c1nn(C)c(C
    )c1CCOc1cccnc1c1ccnc(c1)N1CCNCC1; Cn1nc(
    C(=O)NCC(O)=O)c(CCOc2cccnc2c3ccnc(c3)N4C
    CNCC4)c1C    		 N-[1,5-dimethyl-4-(2-{[(2M)-2'-(piperazin-1-yl)[2,4'-bipyridin]-3-yl]oxy}ethyl)-1H-pyrazole-3-carbonyl]glycine
    12376 A1AB8 3 C31 H36 N6 O3 InChI=1S/C31H36N6O3/c1-22
    -25(30(34-35(22)2)31(38)3
    7-16-19-39-20-17-37)10-18
    -40-27-8-7-23-5-3-4-6-26(
    23)29(27)24-9-11-33-28(21
    -24)36-14-12-32-13-15-36/
    h3-9,11,21,32H,10,12-20H2
    ,1-2H3;
    DUUNCVRAOLWCAR-UHFFFAOYSA-N    		 Cn1nc(C(=O)N2CCOCC2)c(CCOc3ccc4ccccc4c3c
    5ccnc(c5)N6CCNCC6)c1C; O=C(c1nn(C)c(C)c1
    CCOc1ccc2ccccc2c1c1ccnc(c1)N1CCNCC1)N1CC
    OCC1; Cc1c(c(nn1C)C(=O)N2CCOCC2)CCOc3ccc
    4ccccc4c3c5ccnc(c5)N6CCNCC6    		 {1,5-dimethyl-4-[2-({(1P)-1-[2-(piperazin-1-yl)pyridin-4-yl]naphthalen-2-yl}oxy)ethyl]-1H-pyrazol-3-yl}(morpholin-4-yl)methanone
    12377 A1ABA 1 C12 H14 F3 N O2 InChI=1S/C12H14F3NO2/c13-
    12(14,15)10-1-2-11(9(7-10
    )8-17)16-3-5-18-6-4-16/h1
    -2,7,17H,3-6,8H2;
    KYVJYGRFMSNHDV-UHFFFAOYSA-N    		 OCc1cc(ccc1N2CCOCC2)C(F)(F)F; c1cc(c(cc1
    C(F)(F)F)CO)N2CCOCC2; FC(F)(F)c1cc(CO)c(
    cc1)N1CCOCC1    		 [2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]methanol
    12378 A1ABB 1 C9 H6 O3 S InChI=1S/C9H6O3S/c10-9(11
    )8-4-3-7(13-8)6-2-1-5-12-
    6/h1-5H,(H,10,11);
    ZASUJVQPFQRFPQ-UHFFFAOYSA-N    		 OC(=O)c1ccc(s1)c1occc1; OC(=O)c1sc(cc1)c
    2occc2; c1cc(oc1)c2ccc(s2)C(=O)O    		 (5P)-5-(furan-2-yl)thiophene-2-carboxylic acid
    12379 A1ABC 1 C10 H13 N O2 S InChI=1S/C10H13NO2S/c1-14
    (12,13)11-8-4-6-9-5-2-3-7
    -10(9)11/h2-3,5,7H,4,6,8H
    2,1H3;
    ZOPZYWPRKRGGTC-UHFFFAOYSA-N    		 CS(=O)(=O)N1CCCc2ccccc21; C[S](=O)(=O)N1
    CCCc2ccccc12; CS(=O)(=O)N1CCCc2c1cccc2    		 1-(methanesulfonyl)-1,2,3,4-tetrahydroquinoline
    12380 A1ABD 1 C9 H11 N O2 InChI=1S/C9H11NO2/c1-2-10
    -8-5-3-7(4-6-8)9(11)12/h3
    -6,10H,2H2,1H3,(H,11,12);
    SWXFMMWYVSYQGF-UHFFFAOYSA-N    		 CCNc1ccc(cc1)C(O)=O; CCNc1ccc(cc1)C(=O)O 4-(ethylamino)benzoic acid
    12381 A1ABE 0 C11 H8 O3 InChI=1S/C11H8O3/c12-11(1
    3)9-4-1-3-8(7-9)10-5-2-6-
    14-10/h1-7H,(H,12,13);
    RQVVFGRDMHDHNI-UHFFFAOYSA-N    		 OC(=O)c1cccc(c1)c2occc2; c1cc(cc(c1)C(=O
    )O)c2ccco2; O=C(O)c1cccc(c1)c1ccco1    		 (3M)-3-(furan-2-yl)benzoic acid
    12382 A1ABF 1 C12 H8 N2 O InChI=1S/C12H8N2O/c13-9-1
    0-4-6-11(7-5-10)15-12-3-1
    -2-8-14-12/h1-8H;
    ZVQAOOXNUVKQML-UHFFFAOYSA-N    		 N#Cc1ccc(cc1)Oc1ccccn1; c1ccnc(c1)Oc2ccc
    (cc2)C#N; N#Cc1ccc(Oc2ccccn2)cc1    		 4-[(pyridin-2-yl)oxy]benzonitrile
    12383 A1ABG 1 C15 H17 N3 S InChI=1S/C15H17N3S/c1-16-
    15(19)18(11-13-6-3-2-4-7-
    13)12-14-8-5-9-17-10-14/h
    2-10H,11-12H2,1H3,(H,16,1
    9);
    DSMRJWBOXYJVMG-UHFFFAOYSA-N    		 CNC(=S)N(Cc1ccccc1)Cc2cccnc2; CNC(=S)N(C
    c1ccccc1)Cc1cccnc1    		 N-benzyl-N'-methyl-N-[(pyridin-3-yl)methyl]thiourea
    12384 A1ABH 1 C14 H10 Cl F N2 O InChI=1S/C14H10ClFN2O/c15
    -9-5-3-6-10(16)12(9)13-17
    -11-7-2-1-4-8(11)14(19)18
    -13/h1-7,13,17H,(H,18,19)
    /t13-/m0/s1;
    DUZLGCVFNSELGL-ZDUSSCGKSA-N    		 Fc1cccc(Cl)c1[C@@H]2NC(=O)c3ccccc3N2; c1
    ccc2c(c1)C(=O)NC(N2)c3c(cccc3Cl)F; c1ccc
    2c(c1)C(=O)N[C@H](N2)c3c(cccc3Cl)F; Fc1c
    ccc(Cl)c1C1Nc2ccccc2C(=O)N1; Fc1cccc(Cl)
    c1[CH]2NC(=O)c3ccccc3N2    		 (2S)-2-(2-chloro-6-fluorophenyl)-2,3-dihydroquinazolin-4(1H)-one
    12385 A1ABI 1 C16 H19 N O4 InChI=1S/C16H19NO4/c1-4-2
    0-16(19)12-8-17(10(3)18)1
    3-11-7-5-6-9(2)14(11)21-1
    5(12)13/h5-7,12-13,15H,4,
    8H2,1-3H3/t12-,13+,15+/m1
    /s1;
    ZKBHRRUVLLYBJN-IPYPFGDCSA-N    		 O=C(OCC)C1CN(C2c3cccc(C)c3OC12)C(C)=O; C
    COC(=O)[CH]1CN([CH]2[CH]1Oc3c(C)cccc23)C
    (C)=O; CCOC(=O)C1CN(C2C1Oc3c2cccc3C)C(=O
    )C; CCOC(=O)[C@@H]1CN([C@@H]2[C@H]1Oc3c(
    C)cccc23)C(C)=O; CCOC(=O)[C@@H]1CN([C@@H
    ]2[C@H]1Oc3c2cccc3C)C(=O)C    		 ethyl (3R,3aS,8bS)-1-acetyl-5-methyl-2,3,3a,8b-tetrahydro-1H-[1]benzofuro[3,2-b]pyrrole-3-carboxylate
    12386 A1ABJ 1 C10 H13 N O4 S InChI=1S/C10H13NO4S/c12-6
    -5-11-7-9(13)8-3-1-2-4-10
    (8)16(11,14)15/h1-4,9,12-
    13H,5-7H2/t9-/m0/s1;
    JXKGNMMMIUVTPS-VIFPVBQESA-N    		 OC1CN(CCO)S(=O)(=O)c2ccccc21; OCCN1C[C@H
    ](O)c2ccccc2[S]1(=O)=O; c1ccc2c(c1)C(CN(
    S2(=O)=O)CCO)O; OCCN1C[CH](O)c2ccccc2[S]
    1(=O)=O; c1ccc2c(c1)[C@H](CN(S2(=O)=O)CC
    O)O    		 (4R)-4-hydroxy-2-(2-hydroxyethyl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
    12387 A1ABK 2 C13 H17 N O5 S InChI=1S/C13H17NO5S/c1-3-
    10-13(16)9-6-4-5-7-11(9)2
    0(17,18)14(10)8-12(15)19-
    2/h4-7,10,13,16H,3,8H2,1-
    2H3/t10-,13+/m1/s1;
    UMEAPODGVBXJKU-MFKMUULPSA-N    		 CCC1C(c2ccccc2S(=O)(=O)N1CC(=O)OC)O; CC[
    C@@H]1[C@H](c2ccccc2S(=O)(=O)N1CC(=O)OC)
    O; CC[CH]1[CH](O)c2ccccc2[S](=O)(=O)N1CC
    (=O)OC; CC[C@@H]1[C@@H](O)c2ccccc2[S](=O
    )(=O)N1CC(=O)OC; O=C(OC)CN1C(CC)C(O)c2cc
    ccc2S1(=O)=O    		 methyl [(3R,4S)-3-ethyl-4-hydroxy-1,1-dioxo-3,4-dihydro-1lambda~6~,2-benzothiazin-2(1H)-yl]acetate
    12388 A1ABL 1 C12 H16 O3 InChI=1S/C12H16O3/c13-9-1
    0-3-1-2-4-12(10)15-11-5-7
    -14-8-6-11/h1-4,11,13H,5-
    9H2;
    RMRHXMQGVDIPCL-UHFFFAOYSA-N    		 OCc1ccccc1OC1CCOCC1; c1ccc(c(c1)CO)OC2CC
    OCC2; OCc1ccccc1OC2CCOCC2    		 {2-[(oxan-4-yl)oxy]phenyl}methanol
    12389 A1ABM 1 C14 H16 N2 O2 InChI=1S/C14H16N2O2/c1-9-
    2-3-12-11(6-9)14-10(8-18-
    12)7-16-13(17)4-5-15(14)1
    6/h2-3,6,10,14H,4-5,7-8H2
    ,1H3/t10-,14-/m0/s1;
    HJFKKRPETMIKDW-HZMBPMFUSA-N    		 Cc1ccc2c(c1)[C@@H]3[C@@H](CN4N3CCC4=O)CO
    2; Cc1ccc2OC[CH]3CN4N(CCC4=O)[CH]3c2c1;
    Cc1ccc2c(c1)C3C(CN4N3CCC4=O)CO2; Cc1cc2C
    3N4CCC(=O)N4CC3COc2cc1; Cc1ccc2OC[C@@H]3
    CN4N(CCC4=O)[C@@H]3c2c1    		 (6aR,8R,12R,12aS)-2-methyl-6a,10,11,12a-tetrahydro-6H,7H,9H-[1]benzopyrano[4,3-c]pyrazolo[1,2-a]pyrazol-9-one
    12390 A1ABN 1 C18 H25 N3 O InChI=1S/C18H25N3O/c19-18
    (22)15-11-21-9-8-20(10-13
    -6-7-13)12-16(21)17(15)14
    -4-2-1-3-5-14/h1-5,13,15-
    17H,6-12H2,(H2,19,22)/t15
    -,16-,17+/m1/s1;
    WOFJHRFOLYRTIS-ZACQAIPSSA-N    		 NC(=O)[C@@H]1CN2CCN(CC3CC3)C[C@@H]2[C@H]
    1c4ccccc4; NC(=O)C1CN2CCN(CC2C1c1ccccc1)
    CC1CC1; c1ccc(cc1)[C@H]2[C@@H](CN3[C@@H]
    2CN(CC3)CC4CC4)C(=O)N; NC(=O)[CH]1CN2CCN
    (CC3CC3)C[CH]2[CH]1c4ccccc4; c1ccc(cc1)C
    2C(CN3C2CN(CC3)CC4CC4)C(=O)N    		 (5R,7S,8R,8aS)-2-(cyclopropylmethyl)-8-phenyloctahydropyrrolo[1,2-a]pyrazine-7-carboxamide
    12391 A1ABO 1 C6 H11 F3 N2 InChI=1S/C6H11F3N2/c7-6(8
    ,9)5-1-2-10-3-4-11-5/h5,1
    0-11H,1-4H2/t5-/m0/s1;
    FEWVFBNFNPVYAK-YFKPBYRVSA-N    		 FC(F)(F)[C@@H]1CCNCCN1; FC(F)(F)C1CCNCCN
    1; C1CNCCNC1C(F)(F)F; C1CNCCN[C@@H]1C(F)
    (F)F; FC(F)(F)[CH]1CCNCCN1    		 (5S)-5-(trifluoromethyl)-1,4-diazepane
    12392 A1ABP 1 C9 H12 Cl N3 S InChI=1S/C9H12ClN3S/c10-8
    -3-1-7(2-4-8)5-6-12-9(14)
    13-11/h1-4H,5-6,11H2,(H2,
    12,13,14);
    ZLRCVMRQYKDFAL-UHFFFAOYSA-N    		 Clc1ccc(CCNC(=S)NN)cc1; NNC(=S)NCCc1ccc(
    Cl)cc1; c1cc(ccc1CCNC(=S)NN)Cl    		 N-[2-(4-chlorophenyl)ethyl]hydrazinecarbothioamide
    12393 A1ABQ 1 C10 H11 F N2 S InChI=1S/C10H11FN2S/c1-7-
    6-12-10(14-7)13-9-4-2-8(1
    1)3-5-9/h2-5,7H,6H2,1H3,(
    H,12,13)/t7-/m0/s1;
    QAZPKSKUOOWBMI-ZETCQYMHSA-N    		 C[C@H]1CN=C(Nc2ccc(F)cc2)S1; C[C@H]1CN=C
    (S1)Nc2ccc(cc2)F; CC1CN=C(S1)Nc2ccc(cc2)
    F; C[CH]1CN=C(Nc2ccc(F)cc2)S1; CC1CN=C(N
    c2ccc(F)cc2)S1    		 (5S)-N-(4-fluorophenyl)-5-methyl-4,5-dihydro-1,3-thiazol-2-amine
    12394 A1ABR 1 C10 H7 N O2 InChI=1S/C10H7NO2/c11-5-7
    -6-13-9-4-2-1-3-8(9)10(7)
    12/h1-4,7H,6H2/t7-/m1/s1;
    MZZVBVGLGSXYBA-SSDOTTSWSA-N    		 O=C1[CH](COc2ccccc12)C#N; O=C1c2ccccc2OC
    C1C#N; c1ccc2c(c1)C(=O)C(CO2)C#N; c1ccc2
    c(c1)C(=O)[C@@H](CO2)C#N; O=C1[C@@H](COc
    2ccccc12)C#N    		 (3R)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-carbonitrile
    12395 A1ABS 1 C13 H16 N2 O S InChI=1S/C13H16N2OS/c1-2-
    12(16)14-13(17)15-9-5-7-1
    0-6-3-4-8-11(10)15/h3-4,6
    ,8H,2,5,7,9H2,1H3,(H,14,1
    6,17);
    JIWDKCWXODYTFV-UHFFFAOYSA-N    		 CCC(=O)NC(=S)N1CCCc2ccccc21; CCC(=O)NC(=
    S)N1CCCc2ccccc12; CCC(=O)NC(=S)N1CCCc2c1
    cccc2    		 N-(3,4-dihydroquinoline-1(2H)-carbothioyl)propanamide
    12396 A1ABT 1 C14 H17 N3 O InChI=1S/C14H17N3O/c1-15-
    8-10-9-17-13(18)6-7-16(17
    )14(10)11-4-2-3-5-12(11)1
    5/h2-5,10,14H,6-9H2,1H3/t
    10-,14+/m1/s1;
    YMPPAOWOIQRIMM-YGRLFVJLSA-N    		 CN1CC2CN3C(=O)CCN3C2c4c1cccc4; CN1C[C@@H
    ]2CN3N(CCC3=O)[C@@H]2c4ccccc14; CN1C[C@@
    H]2CN3C(=O)CCN3[C@@H]2c4c1cccc4; O=C1CCN
    2C3c4ccccc4N(C)CC3CN12; CN1C[CH]2CN3N(CC
    C3=O)[CH]2c4ccccc14    		 (6aR,8R,12R,12aS)-5-methyl-5,6a,7,10,11,12a-hexahydro-6H,9H-pyrazolo[1',2':1,2]pyrazolo[4,3-c]quinolin-9-one
    12397 A1ABU 1 C13 H17 N3 O InChI=1S/C13H17N3O/c17-12
    -13(6-8-14-9-7-13)16(10-1
    5-12)11-4-2-1-3-5-11/h1-5
    ,14H,6-10H2,(H,15,17);
    HTQWGIHCFPWKAS-UHFFFAOYSA-N    		 c1ccc(cc1)N2CNC(=O)C23CCNCC3; O=C1NCN(c2
    ccccc2)C13CCNCC3; O=C1NCN(c2ccccc2)C21CC
    NCC2    		 1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
    12398 A1ABV 1 C11 H15 N O3 S InChI=1S/C11H15NO3S/c1-8(
    2)12-7-10(13)9-5-3-4-6-11
    (9)16(12,14)15/h3-6,8,10,
    13H,7H2,1-2H3/t10-/m1/s1;
    POZDFSDLONLUBY-SNVBAGLBSA-N    		 CC(C)N1C[C@H](c2ccccc2S1(=O)=O)O; CC(C)N
    1CC(c2ccccc2S1(=O)=O)O; CC(C)N1C[CH](O)c
    2ccccc2[S]1(=O)=O; CC(C)N1CC(O)c2ccccc2S
    1(=O)=O; CC(C)N1C[C@@H](O)c2ccccc2[S]1(=
    O)=O    		 (4S)-4-hydroxy-2-(propan-2-yl)-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
    12399 A1ABW 1 C16 H20 N2 O3 InChI=1S/C16H20N2O3/c19-1
    5-14-7-9-18(8-6-13(14)10-
    17-15)16(20)21-11-12-4-2-
    1-3-5-12/h1-5,13-14H,6-11
    H2,(H,17,19)/t13-,14+/m1/
    s1;
    YNKIXIFLPXUZOD-KGLIPLIRSA-N    		 O=C1NC[CH]2CCN(CC[CH]12)C(=O)OCc3ccccc3;
    O=C(OCc1ccccc1)N1CCC2CNC(=O)C2CC1; c1cc
    c(cc1)COC(=O)N2CC[C@@H]3CNC(=O)[C@H]3CC2
    ; O=C1NC[C@H]2CCN(CC[C@H]12)C(=O)OCc3ccc
    cc3; c1ccc(cc1)COC(=O)N2CCC3CNC(=O)C3CC2    		 benzyl (3aS,8aS)-1-oxooctahydropyrrolo[3,4-d]azepine-6(1H)-carboxylate
    12400 A1ABX 1 C11 H15 N O4 S InChI=1S/C11H15NO4S/c1-16
    -10-8-12(6-7-13)17(14,15)
    11-5-3-2-4-9(10)11/h2-5,1
    0,13H,6-8H2,1H3/t10-/m0/s
    1;
    FONIBLSHTNENTL-JTQLQIEISA-N    		 COC1CN(CCO)S(=O)(=O)c2ccccc21; CO[CH]1CN
    (CCO)[S](=O)(=O)c2ccccc12; CO[C@H]1CN(CC
    O)[S](=O)(=O)c2ccccc12; COC1CN(S(=O)(=O)
    c2c1cccc2)CCO; CO[C@H]1CN(S(=O)(=O)c2c1c
    ccc2)CCO    		 (4R)-2-(2-hydroxyethyl)-4-methoxy-3,4-dihydro-1lambda~6~,2-benzothiazine-1,1(2H)-dione
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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