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  • 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 ";".

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    [Click to hide 2D diagrams for ligand structures]
    # ID Count Chemical
    formula     		InChI;
    InChIKey     		SMILES Ligand
    Name
    13001
    A1BCG    		 1 C16 H15 N3 O3 InChI=1S/C16H15N3O3/c1-11
    -9-17-15-13(11)8-12(10-18
    -15)16(21)22-7-6-19-5-3-2
    -4-14(19)20/h2-5,8-10H,6-
    7H2,1H3,(H,17,18);
    ZRILZYBLLVDYLN-UHFFFAOYSA-N    		 Cc1c[NH]c2ncc(cc12)C(=O)OCCN1C=CC=CC1=O;
    Cc1c[nH]c2c1cc(cn2)C(=O)OCCN3C=CC=CC3=O
    ; Cc1c[nH]c2ncc(cc12)C(=O)OCCN3C=CC=CC3=
    O    		 2-(2-oxopyridin-1(2H)-yl)ethyl 3-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
    13002
    A1BCH    		 1 C16 H13 Br F N3 O2 InChI=1S/C16H13BrFN3O2/c1
    -10(11-5-6-12(17)13(18)8-
    11)16-19-14(20-23-16)9-21
    -7-3-2-4-15(21)22/h2-8,10
    H,9H2,1H3/t10-/m1/s1;
    MLFBKVSUVBBPBQ-SNVBAGLBSA-N    		 C[C@@H](c1ccc(c(c1)F)Br)c2nc(no2)CN3C=CC
    =CC3=O; C[CH](c1onc(CN2C=CC=CC2=O)n1)c3c
    cc(Br)c(F)c3; C[C@H](c1onc(CN2C=CC=CC2=O
    )n1)c3ccc(Br)c(F)c3; Brc1ccc(cc1F)C(C)c1
    nc(CN2C=CC=CC2=O)no1; CC(c1ccc(c(c1)F)Br
    )c2nc(no2)CN3C=CC=CC3=O    		 1-({5-[(1R)-1-(4-bromo-3-fluorophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one
    13003
    A1BCI    		 1 C15 H12 I N3 O2 InChI=1S/C15H12IN3O2/c16-
    12-6-4-11(5-7-12)9-14-17-
    13(18-21-14)10-19-8-2-1-3
    -15(19)20/h1-8H,9-10H2;
    FNZVWTMSQIJAJD-UHFFFAOYSA-N    		 c1cc(ccc1Cc2nc(no2)CN3C=CC=CC3=O)I; Ic1c
    cc(cc1)Cc1nc(CN2C=CC=CC2=O)no1; Ic1ccc(C
    c2onc(CN3C=CC=CC3=O)n2)cc1    		 1-({5-[(4-iodophenyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one
    13004
    A1BCJ    		 1 C16 H14 Br N3 O2 InChI=1S/C16H14BrN3O2/c1-
    11(12-5-7-13(17)8-6-12)16
    -18-14(19-22-16)10-20-9-3
    -2-4-15(20)21/h2-9,11H,10
    H2,1H3/t11-/m1/s1;
    ZJPFAOUKTOHHJM-LLVKDONJSA-N    		 CC(c1ccc(cc1)Br)c2nc(no2)CN3C=CC=CC3=O;
    Brc1ccc(cc1)C(C)c1nc(CN2C=CC=CC2=O)no1;
    C[C@@H](c1ccc(Br)cc1)c2onc(CN3C=CC=CC3=O
    )n2; C[C@@H](c1ccc(cc1)Br)c2nc(no2)CN3C=
    CC=CC3=O; C[CH](c1ccc(Br)cc1)c2onc(CN3C=
    CC=CC3=O)n2    		 1-({5-[(1R)-1-(4-bromophenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one
    13005
    A1BCK    		 3 C9 H11 N O3 S2 InChI=1S/C9H11NO3S2/c11-9
    (8-2-1-4-14-8)10-7-3-5-15
    (12,13)6-7/h1-2,4,7H,3,5-
    6H2,(H,10,11)/t7-/m0/s1;
    QZITWTJGIMOGOA-ZETCQYMHSA-N    		 O=C(NC1CCS(=O)(=O)C1)c1cccs1; O=C(N[C@H]
    1CC[S](=O)(=O)C1)c2sccc2; c1cc(sc1)C(=O)
    NC2CCS(=O)(=O)C2; c1cc(sc1)C(=O)N[C@H]2C
    CS(=O)(=O)C2; O=C(N[CH]1CC[S](=O)(=O)C1)
    c2sccc2    		 N-[(3S)-1,1-dioxo-1lambda~6~-thiolan-3-yl]thiophene-2-carboxamide
    13006
    A1BCM    		 1 C16 H16 N4 O InChI=1S/C16H16N4O/c1-11-
    4-2-3-5-13(11)9-15-19-16(
    21-20-15)8-12-6-7-14(17)1
    8-10-12/h2-7,10H,8-9H2,1H
    3,(H2,17,18);
    LGBAWSHDCWXQBT-UHFFFAOYSA-N    		 Nc1ccc(cn1)Cc1nc(Cc2ccccc2C)no1; Cc1cccc
    c1Cc2nc(on2)Cc3ccc(nc3)N; Cc1ccccc1Cc2no
    c(Cc3ccc(N)nc3)n2    		 5-({3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyridin-2-amine
    13007
    A1BCN    		 3 C8 H6 N4 O2 S InChI=1S/C8H6N4O2S/c13-5-
    1-2-10-8(11-5)12-6(14)7-9
    -3-4-15-7/h1-4H,(H2,10,11
    ,12,13,14);
    KPMWYHPSMHMGDR-UHFFFAOYSA-N    		 O=C(NC1=NC(=O)C=CN1)c1nccs1; c1csc(n1)C(
    =O)NC2=NC(=O)C=CN2; O=C(NC1=NC(=O)C=CN1)
    c2sccn2    		 N-(4-oxo-1,4-dihydropyrimidin-2-yl)-1,3-thiazole-2-carboxamide
    13008
    A1BCO    		 1 C11 H11 N7 O S InChI=1S/C11H11N7OS/c1-6-
    7(2-3-12-6)11(19)13-4-9-1
    4-8(5-20-9)10-15-17-18-16
    -10/h2-3,5,12H,4H2,1H3,(H
    ,13,19)(H,15,16,17,18);
    HRUIIOCTLVUJFH-UHFFFAOYSA-N    		 O=C(NCc1nc(cs1)c1n[NH]nn1)c1cc[NH]c1C; C
    c1c(cc[nH]1)C(=O)NCc2nc(cs2)c3n[nH]nn3;
    Cc1[nH]ccc1C(=O)NCc2scc(n2)c3n[nH]nn3    		 2-methyl-N-{[4-(2H-tetrazol-5-yl)-1,3-thiazol-2-yl]methyl}-1H-pyrrole-3-carboxamide
    13009
    A1BCP    		 1 C17 H17 N3 O3 InChI=1S/C17H17N3O3/c1-12
    (13-6-8-14(22-2)9-7-13)17
    -18-15(19-23-17)11-20-10-
    4-3-5-16(20)21/h3-10,12H,
    11H2,1-2H3/t12-/m0/s1;
    KBQAPTVUYHIUKH-LBPRGKRZSA-N    		 COc1ccc(cc1)C(C)c1nc(CN2C=CC=CC2=O)no1;
    COc1ccc(cc1)[C@H](C)c2onc(CN3C=CC=CC3=O)
    n2; CC(c1ccc(cc1)OC)c2nc(no2)CN3C=CC=CC3
    =O; C[C@@H](c1ccc(cc1)OC)c2nc(no2)CN3C=C
    C=CC3=O; COc1ccc(cc1)[CH](C)c2onc(CN3C=C
    C=CC3=O)n2    		 1-({5-[(1S)-1-(4-methoxyphenyl)ethyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one
    13010
    A1BCQ    		 1 C15 H12 Br N3 O2 InChI=1S/C15H12BrN3O2/c16
    -12-6-4-11(5-7-12)9-14-17
    -13(18-21-14)10-19-8-2-1-
    3-15(19)20/h1-8H,9-10H2;
    PXJNDDSPBMJTHG-UHFFFAOYSA-N    		 Brc1ccc(Cc2onc(CN3C=CC=CC3=O)n2)cc1; Brc
    1ccc(cc1)Cc1nc(CN2C=CC=CC2=O)no1; c1cc(c
    cc1Cc2nc(no2)CN3C=CC=CC3=O)Br    		 1-({5-[(4-bromophenyl)methyl]-1,2,4-oxadiazol-3-yl}methyl)pyridin-2(1H)-one
    13011
    A1BCR    		 2 C9 H8 N4 O2 S InChI=1S/C9H8N4O2S/c14-8-
    2-1-6(12-13-8)3-10-9(15)7
    -4-16-5-11-7/h1-2,4-5H,3H
    2,(H,10,15)(H,13,14);
    WJZNUSUKVOWSTR-UHFFFAOYSA-N    		 O=C1NN=C(CNC(=O)c2cscn2)C=C1; c1c(ncs1)C
    (=O)NCC2=NNC(=O)C=C2; O=C(NCC=1C=CC(=O)N
    N=1)c1cscn1    		 N-[(6-oxo-1,6-dihydropyridazin-3-yl)methyl]-1,3-thiazole-4-carboxamide
    13012
    A1BCT    		 2 C16 H18 Cl N5 O2 InChI=1S/C16H18ClN5O2/c1-
    2-14(23)22-3-4-24-8-13(22
    )10-5-11(7-12(17)6-10)15-
    19-9-20-16(18)21-15/h5-7,
    9,13H,2-4,8H2,1H3,(H2,18,
    19,20,21);
    HFRULTGTUQPJLO-UHFFFAOYSA-N    		 CCC(=O)N1CCOCC1c2cc(cc(c2)Cl)c3ncnc(n3)N
    ; CCC(=O)N1CCOC[CH]1c2cc(Cl)cc(c2)c3ncnc
    (N)n3; CCC(=O)N1CCOC[C@H]1c2cc(cc(c2)Cl)
    c3ncnc(n3)N; O=C(CC)N1CCOCC1c1cc(cc(Cl)c
    1)c1ncnc(N)n1; CCC(=O)N1CCOC[C@H]1c2cc(C
    l)cc(c2)c3ncnc(N)n3    		 1-{(3S)-3-[3-(4-amino-1,3,5-triazin-2-yl)-5-chlorophenyl]morpholin-4-yl}propan-1-one
    13013
    A1BD2    		 8 C10 H14 N4 O4 InChI=1S/C10H14N4O4/c1-12
    -8-7(9(17)13(2)10(12)18)1
    4(5-11-8)3-6(16)4-15/h5-6
    ,15-16H,3-4H2,1-2H3/t6-/m
    1/s1;
    KSCFJBIXMNOVSH-ZCFIWIBFSA-N    		 CN1c2c(n(cn2)CC(CO)O)C(=O)N(C1=O)C; CN1c
    2c(n(cn2)C[C@H](CO)O)C(=O)N(C1=O)C; CN1C
    (=O)N(C)c2ncn(C[C@@H](O)CO)c2C1=O; CN1C(
    =O)N(C)c2ncn(C[CH](O)CO)c2C1=O; OCC(O)Cn
    1cnc2c1C(=O)N(C)C(=O)N2C    		 dyphylline
    13014
    A1BD3    		 4 C8 H10 N4 O2 InChI=1S/C8H10N4O2/c1-2-3
    -12-6-5(9-4-10-6)7(13)11-
    8(12)14/h4H,2-3H2,1H3,(H,
    9,10)(H,11,13,14);
    SIQPXVQCUCHWDI-UHFFFAOYSA-N    		 CCCN1C(=O)NC(=O)c2[nH]cnc12; CCCN1c2c([n
    H]cn2)C(=O)NC1=O; O=C1NC(=O)N(CCC)c2nc[N
    H]c21    		 enprofylline
    13015
    A1BD4    		 4 C5 H4 N4 O InChI=1S/C5H4N4O/c10-5-3-
    1-8-9-4(3)6-2-7-5/h1-2H,(
    H2,6,7,8,9,10);
    OFCNXPDARWKPPY-UHFFFAOYSA-N    		 O=C1NC=Nc2n[nH]cc12; c1c2c(n[nH]1)N=CNC2
    =O; O=C1NC=Nc2n[NH]cc12    		 allopurinol
    13016
    A1BD5    		 8 C8 H5 N3 O4 InChI=1S/C8H5N3O4/c12-6-4
    -1-3(7(13)14)2-9-5(4)10-8
    (15)11-6/h1-2H,(H,13,14)(
    H2,9,10,11,12,15);
    PCCNUUFPHRNLKB-UHFFFAOYSA-N    		 OC(=O)c1cnc2NC(=O)NC(=O)c2c1; c1c(cnc2c1
    C(=O)NC(=O)N2)C(=O)O; O=C(O)c1cnc2NC(=O)
    NC(=O)c2c1    		 oxopyricid
    13017
    A1BD6    		 1 C28 H46 O9 InChI=1S/C28H46O9/c1-18(1
    6-14-12-10-8-6-5-7-9-11-1
    3-15-17-28(2,3)4)19(29)20
    (30)21(31)22(32)23(33)26-
    24(34)25(35)27(36)37-26/h
    7-11,13,15,17-26,29-35H,5
    -6,12,14,16H2,1-4H3/b9-7-
    ,10-8+,13-11+,17-15-/t18-
    ,19-,20+,21+,22-,23-,24-,
    25-,26+/m1/s1;
    HNVYPFKUDAIUDA-MBMKZMDZSA-N    		 OC1C(=O)OC(C(O)C(O)C(O)C(O)C(O)C(C)CCC\C
    =C\CC/C=C\C=C\C=C/C(C)(C)C)C1O; CC(CCCC=
    CCCC=CC=CC=CC(C)(C)C)C(C(C(C(C(C1C(C(C(=
    O)O1)O)O)O)O)O)O)O; C[C@H](CCC/C=C/CC/C=
    C\C=C\C=C/C(C)(C)C)[C@@H](O)[C@H](O)[C@H
    ](O)[C@@H](O)[C@@H](O)[C@@H]1OC(=O)[C@H]
    (O)[C@H]1O; C[CH](CCCC=CCCC=CC=CC=CC(C)(
    C)C)[CH](O)[CH](O)[CH](O)[CH](O)[CH](O)[
    CH]1OC(=O)[CH](O)[CH]1O; C[C@H](CCC/C=C/
    CC/C=C\C=C\C=C/C(C)(C)C)[C@H]([C@@H]([C@
    @H]([C@H]([C@H]([C@H]1[C@@H]([C@H](C(=O)
    O1)O)O)O)O)O)O)O    		 (3R,4R,5S)-3,4-dihydroxy-5-[(1R,2R,3S,4S,5R,6R,10E,14Z,16E,18Z)-1,2,3,4,5-pentahydroxy-6,20,20-trimethylhenicosa-10,14,16,18-tetraen-1-yl]oxolan-2-one
    13018
    A1BDA    		 1 C9 H7 Cl O InChI=1S/C9H7ClO/c10-7-2-
    3-8-6(5-7)1-4-9(8)11/h2-3
    ,5H,1,4H2;
    MEDSHTHCZIOVPU-UHFFFAOYSA-N    		 c1cc2c(cc1Cl)CCC2=O; Clc1ccc2C(=O)CCc2c1 5-chloro-2,3-dihydro-1H-inden-1-one;
    5-chloro-1-indanone
    13019
    A1BDB    		 2 C6 H11 N O2 InChI=1S/C6H11NO2/c8-6(9)
    5-2-1-3-7-4-5/h5,7H,1-4H2
    ,(H,8,9)/t5-/m0/s1;
    XJLSEXAGTJCILF-YFKPBYRVSA-N    		 O=C(O)C1CCCNC1; C1C[C@@H](CNC1)C(=O)O; C
    1CC(CNC1)C(=O)O; OC(=O)[CH]1CCCNC1; OC(=
    O)[C@H]1CCCNC1    		 (3S)-piperidine-3-carboxylic acid
    13020
    A1BDD    		 5 C8 H10 O2 InChI=1S/C8H10O2/c1-10-8-
    4-2-7(6-9)3-5-8/h2-5,9H,6
    H2,1H3;
    MSHFRERJPWKJFX-UHFFFAOYSA-N    		 COc1ccc(CO)cc1; COc1ccc(cc1)CO (4-methoxyphenyl)methanol
    13021
    A1BDF    		 1 C9 H11 N3 InChI=1S/C9H11N3/c1-2-8-7
    -4-10-5-11-9(7)3-6(1)12-8
    /h4-6,8,12H,1-3H2;
    OTYQMHKAYHPBDY-UHFFFAOYSA-N    		 c1c2c(ncn1)CC3CCC2N3; C1C[C@H]2N[C@@H]1C
    c3ncncc23; c1nc2CC3CCC(N3)c2cn1; C1C[CH]
    2N[CH]1Cc3ncncc23; c1c2c(ncn1)C[C@@H]3CC
    [C@H]2N3    		 (5R,8R)-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[d]pyrimidine
    13022
    A1BDG    		 1 C8 H17 N O3 S InChI=1S/C8H17NO3S/c1-7-4
    -3-5-8(6-10)9(7)13(2,11)1
    2/h7-8,10H,3-6H2,1-2H3;
    PVAZEUFSKWVBRB-UHFFFAOYSA-N    		 C[CH]1CCC[CH](CO)N1[S](C)(=O)=O; O=S(C)(
    =O)N1C(C)CCCC1CO; C[C@H]1CCC[C@@H](CO)N1
    [S](C)(=O)=O; C[C@H]1CCC[C@H](N1S(=O)(=O
    )C)CO; CC1CCCC(N1S(=O)(=O)C)CO    		 [(2S,6R)-1-(methanesulfonyl)-6-methylpiperidin-2-yl]methanol
    13023
    A1BDH    		 1 C8 H15 N O2 InChI=1S/C8H15NO2/c1-7(10
    )9-6-8(11)4-2-3-5-8/h11H,
    2-6H2,1H3,(H,9,10);
    IIFWACAPYZGELU-UHFFFAOYSA-N    		 CC(=O)NCC1(O)CCCC1; CC(=O)NCC1(CCCC1)O;
    OC1(CNC(C)=O)CCCC1    		 N-[(1-hydroxycyclopentyl)methyl]acetamide
    13024
    A1BDI    		 1 C3 H3 F N2 InChI=1S/C3H3FN2/c4-3-1-5
    -6-2-3/h1-2H,(H,5,6);
    RYXJXPHWRBWEEB-UHFFFAOYSA-N    		 c1c(cn[nH]1)F; Fc1c[NH]nc1; Fc1c[nH]nc1 4-fluoro-1H-pyrazole
    13025
    A1BDJ    		 2 C10 H13 F N2 O InChI=1S/C10H13FN2O/c11-8
    -1-2-10(12-7-8)13-9-3-5-1
    4-6-4-9/h1-2,7,9H,3-6H2,(
    H,12,13);
    DGYWCGILBGNERL-UHFFFAOYSA-N    		 Fc1ccc(NC2CCOCC2)nc1; c1cc(ncc1F)NC2CCOC
    C2; Fc1ccc(nc1)NC1CCOCC1    		 5-fluoro-N-(oxan-4-yl)pyridin-2-amine
    13026
    A1BDK    		 2 C10 H13 F N2 O2 S InChI=1S/C10H13FN2O2S/c11
    -9-1-3-10(4-2-9)16(14,15)
    13-7-5-12-6-8-13/h1-4,12H
    ,5-8H2;
    KKDHOKJGLSITHN-UHFFFAOYSA-N    		 c1cc(ccc1F)S(=O)(=O)N2CCNCC2; Fc1ccc(cc1
    )[S](=O)(=O)N2CCNCC2; O=S(=O)(c1ccc(F)cc
    1)N1CCNCC1    		 1-(4-fluorobenzene-1-sulfonyl)piperazine
    13027
    A1BDL    		 1 C10 H10 N2 InChI=1S/C10H10N2/c1-2-7-
    12(6-1)9-10-4-3-5-11-8-10
    /h1-8H,9H2;
    PJVWPGGKILHMKW-UHFFFAOYSA-N    		 c1ccn(c1)Cc2cccnc2; C(n1cccc1)c2cccnc2;
    n1cc(Cn2cccc2)ccc1    		 3-[(1H-pyrrol-1-yl)methyl]pyridine
    13028
    A1BDM    		 1 C4 H3 Br N2 InChI=1S/C4H3BrN2/c5-4-6-
    2-1-3-7-4/h1-3H;
    PGFIHORVILKHIA-UHFFFAOYSA-N    		 c1cnc(nc1)Br; Brc1ncccn1 2-bromopyrimidine
    13029
    A1BDN    		 1 C12 H14 N2 O InChI=1S/C12H14N2O/c15-11
    -9-5-1-2-6-10(9)13-12(14-
    11)7-3-4-8-12/h1-2,5-6,13
    H,3-4,7-8H2,(H,14,15);
    BGYVTOPASJGSEB-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)NC3(N2)CCCC3; O=C1NC2(CC
    CC2)Nc3ccccc13; O=C1NC2(CCCC2)Nc2ccccc12    		 1'H-spiro[cyclopentane-1,2'-quinazolin]-4'(3'H)-one
    13030
    A1BDO    		 1 C14 H16 N2 InChI=1S/C14H16N2/c1-12-7
    -8-13(11-16-12)9-10-15-14
    -5-3-2-4-6-14/h2-8,11,15H
    ,9-10H2,1H3;
    NYZHDBKVHXVXBL-UHFFFAOYSA-N    		 Cc1ccc(cn1)CCNc2ccccc2; Cc1ccc(CCNc2cccc
    c2)cn1    		 N-[2-(6-methylpyridin-3-yl)ethyl]aniline
    13031
    A1BDR    		 1 C24 H42 N4 O3 InChI=1S/C24H42N4O3/c1-2-
    10-23(30)28-22(19-20-11-1
    3-21(29)14-12-20)24(31)27
    -18-8-5-3-4-7-16-26-17-9-
    6-15-25/h11-14,22,26,29H,
    2-10,15-19,25H2,1H3,(H,27
    ,31)(H,28,30)/t22-/m1/s1;
    YKCMCIWNASWOOP-JOCHJYFZSA-N    		 CCCC(=O)NC(Cc1ccc(cc1)O)C(=O)NCCCCCCCNCC
    CCN; CCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)NC
    CCCCCCNCCCCN; Oc1ccc(CC(NC(=O)CCC)C(=O)N
    CCCCCCCNCCCCN)cc1; CCCC(=O)N[CH](Cc1ccc(
    O)cc1)C(=O)NCCCCCCCNCCCCN; CCCC(=O)N[C@H
    ](Cc1ccc(cc1)O)C(=O)NCCCCCCCNCCCCN    		 N-{7-[(4-aminobutyl)amino]heptyl}-Nalpha-butanoyl-D-tyrosinamide
    13032
    A1BDS    		 4 C29 H48 N8 O4 InChI=1S/C29H48N8O4/c30-1
    2-8-15-32-13-6-7-14-33-18
    -11-27(39)34-16-4-1-5-17-
    35-29(41)25(20-26(31)38)3
    7-28(40)19-22-21-36-24-10
    -3-2-9-23(22)24/h2-3,9-10
    ,21,25,32-33,36H,1,4-8,11
    -20,30H2,(H2,31,38)(H,34,
    39)(H,35,41)(H,37,40)/t25
    -/m1/s1;
    ILUCYJIKJBTHOD-RUZDIDTESA-N    		 NCCCNCCCCNCCC(=O)NCCCCCNC(=O)[CH](CC(N)=
    O)NC(=O)Cc1c[nH]c2ccccc12; NCCCNCCCCNCCC
    (=O)NCCCCCNC(=O)C(CC(N)=O)NC(=O)Cc1c[NH]
    c2ccccc21; NCCCNCCCCNCCC(=O)NCCCCCNC(=O)
    [C@@H](CC(N)=O)NC(=O)Cc1c[nH]c2ccccc12;
    c1ccc2c(c1)c(c[nH]2)CC(=O)N[C@H](CC(=O)N
    )C(=O)NCCCCCNC(=O)CCNCCCCNCCCN; c1ccc2c(
    c1)c(c[nH]2)CC(=O)NC(CC(=O)N)C(=O)NCCCCC
    NC(=O)CCNCCCCNCCCN    		 N~1~-{5-[(N-{4-[(3-aminopropyl)amino]butyl}-beta-alanyl)amino]pentyl}-N~2~-[(1H-indol-3-yl)acetyl]-D-aspartamide
    13033
    A1BDT    		 3 C28 H42 N4 O6 InChI=1S/C28H42N4O6/c33-2
    3-9-5-21(19-25(23)35)7-11
    -27(37)31-17-3-15-29-13-1
    -2-14-30-16-4-18-32-28(38
    )12-8-22-6-10-24(34)26(36
    )20-22/h5-6,9-10,19-20,29
    -30,33-36H,1-4,7-8,11-18H
    2,(H,31,37)(H,32,38);
    IOLDDENZPBFBHV-UHFFFAOYSA-N    		 c1cc(c(cc1CCC(=O)NCCCNCCCCNCCCNC(=O)CCc2
    ccc(c(c2)O)O)O)O; Oc1ccc(CCC(=O)NCCCNCCC
    CNCCCNC(=O)CCc2ccc(O)c(O)c2)cc1O    		 N,N'-[butane-1,4-diylbis(azanediylpropane-3,1-diyl)]bis[3-(3,4-dihydroxyphenyl)propanamide]
    13034
    A1BDU    		 2 C9 H9 N O InChI=1S/C9H9NO/c11-6-7-1
    -2-9-8(5-7)3-4-10-9/h1-5,
    10-11H,6H2;
    ZSHFWQNPJMUBQU-UHFFFAOYSA-N    		 c1cc2c(cc[nH]2)cc1CO; OCc1ccc2[nH]ccc2c1
    ; OCc1cc2cc[NH]c2cc1    		 (1H-indol-5-yl)methanol
    13035
    A1BDV    		 2 C8 H8 O3 InChI=1S/C8H8O3/c9-4-6-1-
    2-7-8(3-6)11-5-10-7/h1-3,
    9H,4-5H2;
    BHUIUXNAPJIDOG-UHFFFAOYSA-N    		 OCc1ccc2OCOc2c1; c1cc2c(cc1CO)OCO2 (2H-1,3-benzodioxol-5-yl)methanol;
    piperonyl alcohol
    13036
    A1BDW    		 1 C8 H10 O2 InChI=1S/C8H10O2/c9-5-7-1
    -2-8(6-10)4-3-7/h1-4,9-10
    H,5-6H2;
    BWVAOONFBYYRHY-UHFFFAOYSA-N    		 c1cc(ccc1CO)CO; OCc1ccc(CO)cc1 (1,4-phenylene)dimethanol
    13037
    A1BDX    		 2 C9 H8 O2 InChI=1S/C9H8O2/c10-6-7-1
    -2-9-8(5-7)3-4-11-9/h1-5,
    10H,6H2;
    XSLXZYDPOMAXTM-UHFFFAOYSA-N    		 c1cc2c(cco2)cc1CO; OCc1cc2ccoc2cc1; OCc1
    ccc2occc2c1    		 (1-benzofuran-5-yl)methanol
    13038
    A1BE2    		 1 C23 H29 Cl N4 O2 InChI=1S/C23H29ClN4O2/c1-
    23(2,15-7-9-16(24)10-8-15
    )21(30)28-13-11-17(12-14-
    28)25-22-26-19-6-4-3-5-18
    (19)20(29)27-22/h7-10,17H
    ,3-6,11-14H2,1-2H3,(H2,25
    ,26,27,29);
    PESFZHBYDNVCKA-UHFFFAOYSA-N    		 CC(C)(C(=O)N1CCC(CC1)NC2=NC3=C(CCCC3)C(=
    O)N2)c4ccc(Cl)cc4; CC(C)(c1ccc(cc1)Cl)C(
    =O)N2CCC(CC2)NC3=NC4=C(CCCC4)C(=O)N3; O=
    C(N1CCC(NC2=NC=3CCCCC=3C(=O)N2)CC1)C(C)(
    C)c1ccc(Cl)cc1    		 2-({1-[2-(4-chlorophenyl)-2-methylpropanoyl]piperidin-4-yl}amino)-5,6,7,8-tetrahydroquinazolin-4(3H)-one
    13039
    A1BE5    		 0 C14 H15 N3 O4 InChI=1S/C14H15N3O4/c1-8(
    15)13-16-11(14(21)17(13)7
    -12(19)20)6-9-2-4-10(18)5
    -3-9/h2-6,8,18H,7,15H2,1H
    3,(H,19,20)/b11-6+/t8-/m0
    /s1;
    UMPNJELZAAOGQG-KIFNTFBYSA-N    		 O=C1C(\N=C(C(C)N)N1CC(O)=O)=C/c1ccc(O)cc
    1; CC(C1=NC(=Cc2ccc(cc2)O)C(=O)N1CC(=O)O
    )N; C[CH](N)C1=NC(=Cc2ccc(O)cc2)C(=O)N1C
    C(O)=O; C[C@@H](C1=N/C(=C/c2ccc(cc2)O)/C
    (=O)N1CC(=O)O)N; C[C@H](N)C1=N/C(=C/c2cc
    c(O)cc2)C(=O)N1CC(O)=O    		 {(4E)-2-[(1S)-1-aminoethyl]-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid
    13040
    A1BE6    		 2 C9 H12 N4 O InChI=1S/C9H12N4O/c1-5(2)
    7-4-8(14)13-9(11-7)10-6(3
    )12-13/h4-5H,1-3H3,(H,10,
    11,12);
    ZRLXWRPBRRVUPP-UHFFFAOYSA-N    		 CC(C)C1=CC(=O)n2nc(C)nc2N1; Cc1nc2n(n1)C
    (=O)C=C(N2)C(C)C    		 (8R)-2-methyl-5-(propan-2-yl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
    13041
    A1BE7    		 1 C11 H15 F N2 O InChI=1S/C11H15FN2O/c1-2-
    11(15)5-6-14(8-11)10-4-3-
    9(12)7-13-10/h3-4,7,15H,2
    ,5-6,8H2,1H3/t11-/m1/s1;
    OIWCZMXIAXESKW-LLVKDONJSA-N    		 Fc1cnc(cc1)N1CCC(O)(C1)CC; CC[C@]1(CCN(C
    1)c2ccc(cn2)F)O; CCC1(CCN(C1)c2ccc(cn2)F
    )O; CC[C]1(O)CCN(C1)c2ccc(F)cn2; CC[C@@]
    1(O)CCN(C1)c2ccc(F)cn2    		 (3R)-3-ethyl-1-(5-fluoropyridin-2-yl)pyrrolidin-3-ol
    13042
    A1BE8    		 1 C10 H13 F N2 O InChI=1S/C10H13FN2O/c1-10
    (14)5-7(6-10)13-9-8(11)3-
    2-4-12-9/h2-4,7,14H,5-6H2
    ,1H3,(H,12,13)/t7-,10+;
    URAQAFQZSFUVGH-WKFQBHICSA-N    		 C[C@@]1(O)C[C@@H](C1)Nc2ncccc2F; CC1(CC(
    C1)Nc2c(cccn2)F)O; CC1(O)CC(Nc2ncccc2F)C
    1; C[C]1(O)C[CH](C1)Nc2ncccc2F    		 (1r,3r)-3-[(3-fluoropyridin-2-yl)amino]-1-methylcyclobutan-1-ol
    13043
    A1BE9    		 1 C13 H15 N O InChI=1S/C13H15NO/c1-9(15
    )14-8-10-6-7-13(14)12-5-3
    -2-4-11(10)12/h2-5,10,13H
    ,6-8H2,1H3;
    ZHZWNSMXXNQTPO-UHFFFAOYSA-N    		 CC(=O)N1CC2CCC1c3c2cccc3; CC(=O)N1C[C@H]
    2CC[C@@H]1c3ccccc23; CC(=O)N1C[C@H]2CC[C
    @@H]1c3c2cccc3; CC(=O)N1C[CH]2CC[CH]1c3c
    cccc23; CC(=O)N1CC2CCC1c1ccccc12    		 1-[(1S,4S)-1,2,3,4-tetrahydro-1,4-(epiminomethano)naphthalen-10-yl]ethan-1-one
    13044
    A1BEB    		 0 C7 H16 N2 O2 InChI=1S/C7H16N2O2/c1-7(9
    ,6(10)11)4-2-3-5-8/h2-5,8
    -9H2,1H3,(H,10,11)/t7-/m0
    /s1;
    CPUSCHYXEUZMSV-ZETCQYMHSA-N    		 CC(CCCCN)(C(=O)O)N; C[C](N)(CCCCN)C(O)=O
    ; C[C@](N)(CCCCN)C(O)=O; C[C@](CCCCN)(C(
    =O)O)N; NC(C)(CCCCN)C(=O)O    		 2-Methyllysine
    13045
    A1BEE    		 1 C30 H36 N6 O3 InChI=1S/C30H36N6O3/c1-20
    -11-12-23(39-14-13-34(3)4
    )15-25(20)30(38)32-21(2)2
    6-16-28(33-27-10-8-7-9-24
    (26)27)22-17-31-36(18-22)
    19-29(37)35(5)6/h7-12,15-
    18,21H,13-14,19H2,1-6H3,(
    H,32,38);
    VQGQJIBDXRNCGN-UHFFFAOYSA-N    		 C[C@@H](NC(=O)c1cc(OCCN(C)C)ccc1C)c2cc(n
    c3ccccc23)c4cnn(CC(=O)N(C)C)c4; C[CH](NC
    (=O)c1cc(OCCN(C)C)ccc1C)c2cc(nc3ccccc23)
    c4cnn(CC(=O)N(C)C)c4; O=C(Cn1cc(cn1)c1cc
    (C(C)NC(=O)c2cc(OCCN(C)C)ccc2C)c2ccccc2n
    1)N(C)C; Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc
    3c2cccc3)c4cnn(c4)CC(=O)N(C)C)OCCN(C)C;
    Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cn
    n(c4)CC(=O)N(C)C)OCCN(C)C    		 5-[2-(dimethylamino)ethoxy]-N-{(1R)-1-[(2P)-2-{1-[2-(dimethylamino)-2-oxoethyl]-1H-pyrazol-4-yl}quinolin-4-yl]ethyl}-2-methylbenzamide
    13046
    A1BEF    		 1 C29 H34 N6 O InChI=1S/C29H34N6O/c1-19-
    10-11-23(35-13-12-33(4)20
    (2)17-35)14-25(19)29(36)3
    1-21(3)26-15-28(22-16-30-
    34(5)18-22)32-27-9-7-6-8-
    24(26)27/h6-11,14-16,18,2
    0-21H,12-13,17H2,1-5H3,(H
    ,31,36);
    AHNRNMCZXNKZFI-UHFFFAOYSA-N    		 C[CH]1CN(CCN1C)c2ccc(C)c(c2)C(=O)N[CH](C
    )c3cc(nc4ccccc34)c5cnn(C)c5; Cn1cc(cn1)c
    1nc2ccccc2c(c1)C(C)NC(=O)c1cc(ccc1C)N1CC
    (C)N(C)CC1; Cc1ccc(cc1C(=O)NC(C)c2cc(nc3
    c2cccc3)c4cnn(c4)C)N5CCN(C(C5)C)C; Cc1cc
    c(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)c4cnn
    (c4)C)N5CCN([C@@H](C5)C)C; C[C@@H]1CN(CC
    N1C)c2ccc(C)c(c2)C(=O)N[C@H](C)c3cc(nc4c
    cccc34)c5cnn(C)c5    		 5-[(3S)-3,4-dimethylpiperazin-1-yl]-2-methyl-N-{(1R)-1-[(2M)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide
    13047
    A1BEG    		 1 C30 H34 N6 O InChI=1S/C30H34N6O/c1-19-
    9-10-22(36-17-23-11-12-24
    (18-36)35(23)4)13-26(19)3
    0(37)32-20(2)27-14-29(21-
    15-31-34(3)16-21)33-28-8-
    6-5-7-25(27)28/h5-10,13-1
    6,20,23-24H,11-12,17-18H2
    ,1-4H3,(H,32,37);
    WOYUEECHXFGKHF-UHFFFAOYSA-N    		 Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c2cccc3)
    c4cnn(c4)C)N5C[C@H]6CC[C@@H](C5)N6C; C[C
    @@H](NC(=O)c1cc(ccc1C)N2C[C@H]3CC[C@@H](
    C2)N3C)c4cc(nc5ccccc45)c6cnn(C)c6; Cc1cc
    c(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4)
    C)N5CC6CCC(C5)N6C; C[CH](NC(=O)c1cc(ccc1
    C)N2C[CH]3CC[CH](C2)N3C)c4cc(nc5ccccc45)
    c6cnn(C)c6; Cn1cc(cn1)c1nc2ccccc2c(c1)C(
    C)NC(=O)c1cc(ccc1C)N1CC2CCC(C1)N2C    		 2-methyl-5-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide
    13048
    A1BEH    		 1 C29 H32 N6 O InChI=1S/C29H32N6O/c1-18-
    9-10-21(35-17-22-11-23(35
    )16-33(22)3)12-25(18)29(3
    6)31-19(2)26-13-28(20-14-
    30-34(4)15-20)32-27-8-6-5
    -7-24(26)27/h5-10,12-15,1
    9,22-23H,11,16-17H2,1-4H3
    ,(H,31,36);
    HKTFSEIFOQWRES-UHFFFAOYSA-N    		 C[C@@H](NC(=O)c1cc(ccc1C)N2C[C@H]3C[C@@H
    ]2CN3C)c4cc(nc5ccccc45)c6cnn(C)c6; Cc1cc
    c(cc1C(=O)NC(C)c2cc(nc3c2cccc3)c4cnn(c4)
    C)N5CC6CC5CN6C; Cc1ccc(cc1C(=O)N[C@H](C)
    c2cc(nc3c2cccc3)c4cnn(c4)C)N5C[C@H]6C[C@
    @H]5CN6C; C[CH](NC(=O)c1cc(ccc1C)N2C[CH]
    3C[CH]2CN3C)c4cc(nc5ccccc45)c6cnn(C)c6;
    Cn1cc(cn1)c1nc2ccccc2c(c1)C(C)NC(=O)c1cc
    (ccc1C)N1CC2CC1CN2C    		 2-methyl-5-[(1R,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-{(1R)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}benzamide
    13049
    A1BEI    		 1 C37 H38 F N7 O3 InChI=1S/C37H38FN7O3/c1-4
    3(2)23-18-44(19-23)37-34-
    36(45(35-22-15-28(35)40-1
    7-22)29(41-34)10-11-30(47
    )48-3)27-14-21(8-6-12-39)
    31(32(38)33(27)42-37)26-1
    6-24(46)13-20-7-4-5-9-25(
    20)26/h4-5,7,9,13-14,16,2
    2-23,28,35,40,46H,6,8,10-
    11,15,17-19H2,1-3H3/t22-,
    28-,35+/m1/s1;
    APCQXEIKSDWIBA-BLLMFBIISA-N    		 COC(=O)CCc1nc2c(nc3c(F)c(c(CCC#N)cc3c2n1
    [C@H]4[C@H]5CN[C@@H]4C5)c6cc(O)cc7ccccc6
    7)N8C[C@H](C8)N(C)C; CN(C)C1CN(C1)c1nc2c
    (F)c(c3cc(O)cc4ccccc43)c(CCC#N)cc2c2c1nc
    (CCC(=O)OC)n2C1C2CC1NC2; CN(C)C1CN(C1)c2
    c3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cccc6)O)CC
    C#N)n(c(n3)CCC(=O)OC)C7C8CC7NC8; CN(C)C1
    CN(C1)c2c3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cc
    cc6)O)CCC#N)n(c(n3)CCC(=O)OC)[C@H]7[C@@H
    ]8C[C@H]7NC8; COC(=O)CCc1nc2c(nc3c(F)c(c
    (CCC#N)cc3c2n1[CH]4[CH]5CN[CH]4C5)c6cc(O
    )cc7ccccc67)N8C[CH](C8)N(C)C    		 methyl 3-[(7M)-1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-(2-cyanoethyl)-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-7-(3-hydroxynaphthalen-1-yl)-1H-imidazo[4,5-c]quinolin-2-yl]propanoate
    13050
    A1BEJ    		 1 C30 H28 Cl F N6 O InChI=1S/C30H28ClFN6O/c1-
    36(2)17-12-37(13-17)30-27
    -29(38(14-34-27)28-16-8-2
    3(28)33-11-16)21-10-22(31
    )24(25(32)26(21)35-30)20-
    9-18(39)7-15-5-3-4-6-19(1
    5)20/h3-7,9-10,14,16-17,2
    3,28,33,39H,8,11-13H2,1-2
    H3/t16-,23-,28+/m1/s1;
    OAOCNUDAFDIMDI-VXOHWXBUSA-N    		 CN(C)C1CN(C1)c2c3c(c4cc(c(c(c4n2)F)c5cc(
    cc6c5cccc6)O)Cl)n(cn3)C7C8CC7NC8; Oc1cc2
    ccccc2c(c1)c1c(F)c2nc(c3ncn(C4C5CC4NC5)c
    3c2cc1Cl)N1CC(C1)N(C)C; CN(C)C1CN(C1)c2c
    3c(c4cc(c(c(c4n2)F)c5cc(cc6c5cccc6)O)Cl)
    n(cn3)[C@H]7[C@@H]8C[C@H]7NC8; CN(C)[CH]
    1CN(C1)c2nc3c(F)c(c(Cl)cc3c4n(cnc24)[CH]
    5[CH]6CN[CH]5C6)c7cc(O)cc8ccccc78; CN(C)
    [C@@H]1CN(C1)c2nc3c(F)c(c(Cl)cc3c4n(cnc2
    4)[C@H]5[C@H]6CN[C@@H]5C6)c7cc(O)cc8cccc
    c78    		 (4P)-4-{1-[(1R,4R,5S)-2-azabicyclo[2.1.1]hexan-5-yl]-8-chloro-4-[3-(dimethylamino)azetidin-1-yl]-6-fluoro-1H-imidazo[4,5-c]quinolin-7-yl}naphthalen-2-ol
    13051
    A1BEL    		 1 C29 H33 N5 O2 InChI=1S/C29H33N5O2/c1-19
    -11-12-23(36-18-22-8-7-13
    -33(22)3)14-25(19)29(35)3
    1-20(2)26-15-28(21-16-30-
    34(4)17-21)32-27-10-6-5-9
    -24(26)27/h5-6,9-12,14-17
    ,20,22H,7-8,13,18H2,1-4H3
    ,(H,31,35)/t20-,22-/m0/s1;
    GITYEDNQATVLCR-UNMCSNQZSA-N    		 Cn1cc(cn1)c1nc2ccccc2c(c1)C(C)NC(=O)c1cc
    (OCC2CCCN2C)ccc1C; C[CH](NC(=O)c1cc(OC[C
    H]2CCCN2C)ccc1C)c3cc(nc4ccccc34)c5cnn(C)
    c5; Cc1ccc(cc1C(=O)NC(C)c2cc(nc3c2cccc3)
    c4cnn(c4)C)OCC5CCCN5C; C[C@@H](NC(=O)c1c
    c(OC[C@@H]2CCCN2C)ccc1C)c3cc(nc4ccccc34)
    c5cnn(C)c5; Cc1ccc(cc1C(=O)N[C@H](C)c2cc
    (nc3c2cccc3)c4cnn(c4)C)OC[C@@H]5CCCN5C    		 2-methyl-N-{(1S)-1-[(2P)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}-5-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}benzamide
    13052
    A1BEM    		 0 C13 H20 N4 O InChI=1S/C13H20N4O/c1-3-1
    4-13(18)11-5-4-6-15-12(11
    )17-9-7-16(2)8-10-17/h4-6
    H,3,7-10H2,1-2H3,(H,14,18
    );
    KCRYVRIFQJRTDD-UHFFFAOYSA-N    		 CN1CCN(CC1)c1ncccc1C(=O)NCC; CCNC(=O)c1c
    ccnc1N2CCN(C)CC2; CCNC(=O)c1cccnc1N2CCN(
    CC2)C    		 N-ethyl-2-(4-methylpiperazin-1-yl)pyridine-3-carboxamide;
    ~{N}6-(4-methylpyridin-2-yl)-~{N}2-(2-morpholin-4-ylethyl)-3-nitro-pyridine-2,6-diamine
    13053
    A1BEP    		 1 C18 H23 N5 O2 InChI=1S/C18H23N5O2/c1-23
    -15-10-12(20-11-6-8-19-9-
    7-11)2-3-13(15)17(22-23)1
    4-4-5-16(24)21-18(14)25/h
    2-3,10-11,14,19-20H,4-9H2
    ,1H3,(H,21,24,25)/t14-/m1
    /s1;
    DLGVDMLBTJKEOF-CQSZACIVSA-N    		 Cn1nc([C@H]2CCC(=O)NC2=O)c3ccc(NC4CCNCC4
    )cc13; Cn1nc([CH]2CCC(=O)NC2=O)c3ccc(NC4
    CCNCC4)cc13; Cn1c2cc(ccc2c(n1)C3CCC(=O)N
    C3=O)NC4CCNCC4; O=C1NC(=O)CCC1c1nn(C)c2c
    c(ccc21)NC1CCNCC1; Cn1c2cc(ccc2c(n1)[C@H
    ]3CCC(=O)NC3=O)NC4CCNCC4    		 (3R)-3-{1-methyl-6-[(piperidin-4-yl)amino]-1H-indazol-3-yl}piperidine-2,6-dione
    13054
    A1BEQ    		 1 C24 H26 N4 O3 InChI=1S/C24H26N4O3/c1-31
    -18-8-6-16(7-9-18)24(12-1
    3-24)22(30)28-14-10-17(11
    -15-28)25-23-26-20-5-3-2-
    4-19(20)21(29)27-23/h2-9,
    17H,10-15H2,1H3,(H2,25,26
    ,27,29);
    WAIAGNMCIITGRM-UHFFFAOYSA-N    		 COc1ccc(cc1)C2(CC2)C(=O)N3CCC(CC3)NC4=Nc
    5ccccc5C(=O)N4; O=C(N1CCC(NC2=Nc3ccccc3C
    (=O)N2)CC1)C1(CC1)c1ccc(OC)cc1    		 2-({1-[1-(4-methoxyphenyl)cyclopropane-1-carbonyl]piperidin-4-yl}amino)quinazolin-4(3H)-one
    13055
    A1BF0    		 1 C9 H18 N2 O3 S InChI=1S/C9H18N2O3S/c1-3-
    9(12)11-6-4-5-8(7-11)10-1
    5(2,13)14/h8,10H,3-7H2,1-
    2H3;
    KKRXYIAKNUZOPG-UHFFFAOYSA-N    		 O=C(CC)N1CCCC(NS(C)(=O)=O)C1; CCC(=O)N1C
    CC[CH](C1)N[S](C)(=O)=O; CCC(=O)N1CCC[C@
    H](C1)N[S](C)(=O)=O; CCC(=O)N1CCC[C@H](C
    1)NS(=O)(=O)C; CCC(=O)N1CCCC(C1)NS(=O)(=
    O)C    		 N-[(3S)-1-propanoylpiperidin-3-yl]methanesulfonamide
    13056
    A1BF1    		 1 C11 H12 N2 O2 InChI=1S/C11H12N2O2/c14-1
    0-7-13(8-11(15)12-10)6-9-
    4-2-1-3-5-9/h1-5H,6-8H2,(
    H,12,14,15);
    VURIYIYAKMLWMZ-UHFFFAOYSA-N    		 c1ccc(cc1)CN2CC(=O)NC(=O)C2; O=C1CN(CC(=
    O)N1)Cc2ccccc2; O=C1CN(Cc2ccccc2)CC(=O)N
    1    		 4-benzylpiperazine-2,6-dione
    13057
    A1BF2    		 1 C29 H33 N5 O2 InChI=1S/C29H33N5O2/c1-19
    -11-12-23(36-18-22-8-7-13
    -33(22)3)14-25(19)29(35)3
    1-20(2)26-15-28(21-16-30-
    34(4)17-21)32-27-10-6-5-9
    -24(26)27/h5-6,9-12,14-17
    ,20,22H,7-8,13,18H2,1-4H3
    ,(H,31,35);
    GITYEDNQATVLCR-UHFFFAOYSA-N    		 C[C@@H](NC(=O)c1cc(OC[C@H]2CCCN2C)ccc1C)
    c3cc(nc4ccccc34)c5cnn(C)c5; Cn1cc(cn1)c1
    nc2ccccc2c(c1)C(C)NC(=O)c1cc(OCC2CCCN2C)
    ccc1C; Cc1ccc(cc1C(=O)N[C@H](C)c2cc(nc3c
    2cccc3)c4cnn(c4)C)OC[C@H]5CCCN5C; C[CH](
    NC(=O)c1cc(OC[CH]2CCCN2C)ccc1C)c3cc(nc4c
    cccc34)c5cnn(C)c5; Cc1ccc(cc1C(=O)NC(C)c
    2cc(nc3c2cccc3)c4cnn(c4)C)OCC5CCCN5C    		 2-methyl-N-{(1R)-1-[(2M)-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]ethyl}-5-{[(2R)-1-methylpyrrolidin-2-yl]methoxy}benzamide
    13058
    A1BF5    		 3 C22 H22 Br N3 O InChI=1S/C22H22BrN3O/c1-2
    2(2)15-12-14(13-8-10-24-1
    1-9-13)6-7-17(15)26-18-5-
    3-4-16(23)19(18)20(27)25-
    21(22)26/h3-7,12-13,24H,8
    -11H2,1-2H3;
    DOBLWANSZZGRMU-UHFFFAOYSA-N    		 CC1(c2cc(ccc2N3C1=NC(=O)c4c3cccc4Br)C5CC
    NCC5)C; CC1(C)C2=NC(=O)c3c(Br)cccc3N2c2c
    cc(cc21)C1CCNCC1; CC1(C)c2cc(ccc2N3c4ccc
    c(Br)c4C(=O)N=C13)C5CCNCC5    		 (12S)-4-bromo-7,7-dimethyl-9-(piperidin-4-yl)indolo[1,2-a]quinazolin-5(7H)-one
    13059
    A1BF6    		 1 C8 H8 N2 InChI=1S/C8H8N2/c1-7-6-10
    -5-3-2-4-8(10)9-7/h2-6H,1
    H3;
    BZACBBRLMWHCNM-UHFFFAOYSA-N    		 Cc1cn2ccccc2n1 (4S)-2-methylimidazo[1,2-a]pyridine
    13060
    A1BF7    		 1 C9 H16 N2 O3 InChI=1S/C9H16N2O3/c1-14-
    6-8(12)11-4-2-3-7(5-11)9(
    10)13/h7H,2-6H2,1H3,(H2,1
    0,13)/t7-/m0/s1;
    VINVRWFILPAKSR-ZETCQYMHSA-N    		 COCC(=O)N1CCCC(C1)C(=O)N; COCC(=O)N1CCC[
    CH](C1)C(N)=O; COCC(=O)N1CCC[C@@H](C1)C(
    N)=O; O=C(COC)N1CCCC(C1)C(N)=O; COCC(=O)
    N1CCC[C@@H](C1)C(=O)N    		 (3S)-1-(methoxyacetyl)piperidine-3-carboxamide
    13061
    A1BF9    		 2 C23 H27 Br Cl F N2 O5 S2 InChI=1S/C23H27BrClFN2O5S
    2/c1-16(9-14-34(2,30)31)2
    7-22(29)23(26)10-12-28(13
    -11-23)35(32,33)21-8-7-17
    (24)15-19(21)18-5-3-4-6-2
    0(18)25/h3-8,15-16H,9-14H
    2,1-2H3,(H,27,29)/t16-/m0
    /s1;
    RBHNKTBCOAXEQK-INIZCTEOSA-N    		 FC1(CCN(CC1)S(=O)(=O)c1ccc(Br)cc1c1ccccc
    1Cl)C(=O)NC(C)CCS(C)(=O)=O; C[C@H](CCS(=
    O)(=O)C)NC(=O)C1(CCN(CC1)S(=O)(=O)c2ccc(
    cc2c3ccccc3Cl)Br)F; C[C@H](CC[S](C)(=O)=
    O)NC(=O)C1(F)CCN(CC1)[S](=O)(=O)c2ccc(Br
    )cc2c3ccccc3Cl; CC(CCS(=O)(=O)C)NC(=O)C1
    (CCN(CC1)S(=O)(=O)c2ccc(cc2c3ccccc3Cl)Br
    )F; C[CH](CC[S](C)(=O)=O)NC(=O)C1(F)CCN(
    CC1)[S](=O)(=O)c2ccc(Br)cc2c3ccccc3Cl    		 1-[(1P)-5-bromo-2'-chloro[1,1'-biphenyl]-2-sulfonyl]-4-fluoro-N-[(2S)-4-(methanesulfonyl)butan-2-yl]piperidine-4-carboxamide
    13062
    A1BFA    		 1 C7 H13 N3 O2 InChI=1S/C7H13N3O2/c1-6(1
    1)9-2-4-10(5-3-9)7(8)12/h
    2-5H2,1H3,(H2,8,12);
    DBVCCTKTVHHAAW-UHFFFAOYSA-N    		 O=C(N)N1CCN(CC1)C(C)=O; CC(=O)N1CCN(CC1)
    C(=O)N; CC(=O)N1CCN(CC1)C(N)=O    		 4-acetylpiperazine-1-carboxamide
    13063
    A1BFB    		 2 C14 H14 O4 InChI=1S/C14H14O4/c1-3-4-
    10-7-14(16)18-13-8-11(17-
    9(2)15)5-6-12(10)13/h5-8H
    ,3-4H2,1-2H3;
    LYHONYWOPDLTBH-UHFFFAOYSA-N    		 CC(=O)Oc1ccc2c(c1)OC(=O)C=C2CCC; CCCC1=C
    C(=O)Oc2c1ccc(c2)OC(=O)C; CCCC1=CC(=O)Oc
    2cc(OC(C)=O)ccc12    		 2-oxo-4-propyl-2H-1-benzopyran-7-yl acetate
    13064
    A1BFC    		 0 C11 H14 N2 O2 InChI=1S/C11H14N2O2/c1-7(
    2)11(15)13-9-5-3-4-8(6-9)
    10(12)14/h3-7H,1-2H3,(H2,
    12,14)(H,13,15);
    BNDJIHWSAYLUIZ-UHFFFAOYSA-N    		 CC(C)C(=O)Nc1cccc(c1)C(N)=O; CC(C)C(=O)N
    c1cccc(c1)C(=O)N; O=C(Nc1cc(ccc1)C(N)=O)
    C(C)C    		 3-(2-methylpropanamido)benzamide
    13065
    A1BFD    		 1 C9 H11 N3 O2 S InChI=1S/C9H11N3O2S/c13-7
    (11-9-10-3-5-15-9)6-12-4-
    1-2-8(12)14/h3,5H,1-2,4,6
    H2,(H,10,11,13);
    JHZYBLIEJWESOZ-UHFFFAOYSA-N    		 O=C(CN1CCCC1=O)Nc1nccs1; c1csc(n1)NC(=O)
    CN2CCCC2=O; O=C(CN1CCCC1=O)Nc2sccn2    		 2-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)acetamide
    13066
    A1BFF    		 1 C9 H18 N2 O3 S InChI=1S/C9H18N2O3S/c1-8(
    12)11-5-3-4-9(7-11)6-10-1
    5(2,13)14/h9-10H,3-7H2,1-
    2H3;
    CCRQXLDMMWNHIR-UHFFFAOYSA-N    		 CC(=O)N1CCCC(C1)CNS(=O)(=O)C; CC(=O)N1CC
    C[C@@H](C1)CNS(=O)(=O)C; CC(=O)N1CCC[CH]
    (CN[S](C)(=O)=O)C1; CC(=O)N1CCC[C@H](CN[
    S](C)(=O)=O)C1; O=C(C)N1CCCC(CNS(C)(=O)=
    O)C1    		 N-{[(3S)-1-acetylpiperidin-3-yl]methyl}methanesulfonamide
    13067
    A1BFG    		 1 C10 H15 N3 O InChI=1S/C10H15N3O/c1-8(1
    4)12-7-9-4-5-11-10(6-9)13
    (2)3/h4-6H,7H2,1-3H3,(H,1
    2,14);
    BKIVWGJUNJZCKF-UHFFFAOYSA-N    		 CN(C)c1cc(CNC(C)=O)ccn1; CC(=O)NCc1ccnc(
    c1)N(C)C    		 N-{[2-(dimethylamino)pyridin-4-yl]methyl}acetamide
    13068
    A1BFH    		 1 C10 H11 N O3 InChI=1S/C10H11NO3/c1-6-3
    -9-10(14-5-13-9)4-8(6)11-
    7(2)12/h3-4H,5H2,1-2H3,(H
    ,11,12);
    AQEGZDFRJZQYSE-UHFFFAOYSA-N    		 Cc1cc2c(cc1NC(=O)C)OCO2; CC(=O)Nc1cc2OCO
    c2cc1C    		 N-(6-methyl-2H-1,3-benzodioxol-5-yl)acetamide
    13069
    A1BFI    		 1 C12 H16 N2 O InChI=1S/C12H16N2O/c1-14(
    2)12(15)10-5-6-11-9(8-10)
    4-3-7-13-11/h5-6,8,13H,3-
    4,7H2,1-2H3;
    WKHXWPZSIXHQAS-UHFFFAOYSA-N    		 CN(C)C(=O)c1ccc2c(c1)CCCN2; CN(C)C(=O)c1
    ccc2NCCCc2c1    		 N,N-dimethyl-1,2,3,4-tetrahydroquinoline-6-carboxamide
    13070
    A1BFJ    		 1 C6 H12 N2 O2 InChI=1S/C6H12N2O2/c1-7-6
    (9)5-4-8-2-3-10-5/h5,8H,2
    -4H2,1H3,(H,7,9)/t5-/m1/s
    1;
    JOFDGSQZWZFPJC-RXMQYKEDSA-N    		 CNC(=O)[C@H]1CNCCO1; CNC(=O)C1CNCCO1; O=
    C(NC)C1CNCCO1; CNC(=O)[C@@H]1CNCCO1; CNC
    (=O)[CH]1CNCCO1    		 (2R)-N-methylmorpholine-2-carboxamide
    13071
    A1BFK    		 1 C9 H16 N4 O InChI=1S/C9H16N4O/c1-13(2
    )9-11-8(14-12-9)7-3-5-10-
    6-4-7/h7,10H,3-6H2,1-2H3;
    STXBTTYNIARXAD-UHFFFAOYSA-N    		 CN(C)c1nc(on1)C2CCNCC2; CN(C)c1nc(on1)C1
    CCNCC1; CN(C)c1noc(n1)C2CCNCC2    		 N,N-dimethyl-5-(piperidin-4-yl)-1,2,4-oxadiazol-3-amine
    13072
    A1BFL    		 1 C10 H14 N2 O InChI=1S/C10H14N2O/c1-2-1
    0(13-7-1)8-12-9-3-5-11-6-
    4-9/h3-6,10H,1-2,7-8H2,(H
    ,11,12);
    CRFFHQRTZREWOJ-UHFFFAOYSA-N    		 c1cnccc1NCC2CCCO2; C1CO[CH](C1)CNc2ccncc
    2; c1cnccc1NCC1CCCO1; c1cnccc1NC[C@H]2CC
    CO2; C1CO[C@H](C1)CNc2ccncc2    		 N-{[(2R)-oxolan-2-yl]methyl}pyridin-4-amine
    13073
    A1BFM    		 1 C10 H16 N2 O InChI=1S/C10H16N2O/c1-8(1
    3)9-6-11-12(7-9)10-4-2-3-
    5-10/h6-8,10,13H,2-5H2,1H
    3;
    TUZCKTQECDPISK-UHFFFAOYSA-N    		 C[C@@H](O)c1cnn(c1)C2CCCC2; CC(c1cnn(c1)
    C2CCCC2)O; CC(O)c1cn(nc1)C1CCCC1; C[CH](
    O)c1cnn(c1)C2CCCC2; C[C@H](c1cnn(c1)C2CC
    CC2)O    		 (1R)-1-(1-cyclopentyl-1H-pyrazol-4-yl)ethan-1-ol
    13074
    A1BFN    		 1 C14 H16 F N O3 InChI=1S/C14H16FNO3/c15-1
    2-5-3-10(4-6-12)8-13(17)1
    6-7-1-2-11(9-16)14(18)19/
    h3-6,11H,1-2,7-9H2,(H,18,
    19);
    ISRBHDOSFNPUED-UHFFFAOYSA-N    		 c1cc(ccc1CC(=O)N2CCC[C@@H](C2)C(=O)O)F;
    OC(=O)[CH]1CCCN(C1)C(=O)Cc2ccc(F)cc2; c1
    cc(ccc1CC(=O)N2CCCC(C2)C(=O)O)F; OC(=O)[
    C@H]1CCCN(C1)C(=O)Cc2ccc(F)cc2; O=C(Cc1c
    cc(F)cc1)N1CCCC(C1)C(=O)O    		 (3S)-1-[(4-fluorophenyl)acetyl]piperidine-3-carboxylic acid
    13075
    A1BFO    		 1 C12 H19 N3 InChI=1S/C12H19N3/c1-2-14
    -11-5-9-15(10-6-11)12-3-7
    -13-8-4-12/h3-4,7-8,11,14
    H,2,5-6,9-10H2,1H3;
    SZIYLERKSNSGON-UHFFFAOYSA-N    		 CCNC1CCN(CC1)c2ccncc2; CCNC1CCN(CC1)c1cc
    ncc1    		 N-ethyl-1-(pyridin-4-yl)piperidin-4-amine
    13076
    A1BFP    		 1 C9 H15 N3 O S InChI=1S/C9H15N3OS/c1-12-
    3-4-13-8(7-12)6-11-9-10-2
    -5-14-9/h2,5,8H,3-4,6-7H2
    ,1H3,(H,10,11);
    ZGXKOJCCDSYBKF-UHFFFAOYSA-N    		 CN1CC(OCC1)CNc1nccs1; CN1CCOC(C1)CNc2ncc
    s2; CN1CCO[CH](CNc2sccn2)C1; CN1CCO[C@@H
    ](CNc2sccn2)C1; CN1CCO[C@H](C1)CNc2nccs2    		 N-{[(2R)-4-methylmorpholin-2-yl]methyl}-1,3-thiazol-2-amine
    13077
    A1BFQ    		 1 C7 H8 N4 O InChI=1S/C7H8N4O/c1-4-5-3
    -8-9-7(12)6(5)11(2)10-4/h
    3H,1-2H3,(H,9,12);
    OPCFDCSZKUXVME-UHFFFAOYSA-N    		 Cc1c2cnnc(c2n(n1)C)O; Cn1nc(C)c2cnnc(O)c
    12; Oc1nncc2c1n(C)nc2C    		 1,3-dimethyl-1H-pyrazolo[3,4-d]pyridazin-7-ol
    13078
    A1BFR    		 1 C10 H18 N2 O3 InChI=1S/C10H18N2O3/c1-11
    (2)9(13)12-4-6-15-8-10(12
    )3-5-14-7-10/h3-8H2,1-2H3
    /t10-/m0/s1;
    RZCFMNWZMOAPRJ-JTQLQIEISA-N    		 CN(C)C(=O)N1CCOC[C]12CCOC2; CN(C)C(=O)N1
    CCOC[C@@]12CCOC2; CN(C)C(=O)N1CCOCC12CCO
    C2; CN(C)C(=O)N1CCOCC21COCC2    		 (5S)-N,N-dimethyl-2,9-dioxa-6-azaspiro[4.5]decane-6-carboxamide
    13079
    A1BFS    		 2 C10 H17 N O2 S InChI=1S/C10H17NO2S/c1-3-
    4-7-11(2)10-5-8-14(12,13)
    9-6-10/h10H,5-9H2,1-2H3;
    PFUSCIQPWKGDKP-UHFFFAOYSA-N    		 CC#CCN(C)C1CCS(=O)(=O)CC1; CC#CCN(C)C1CC
    [S](=O)(=O)CC1; O=S1(=O)CCC(CC1)N(C)CC#C
    C    		 4-[(but-2-yn-1-yl)(methyl)amino]-1lambda~6~-thiane-1,1-dione
    13080
    A1BFT    		 1 C11 H18 N2 O S InChI=1S/C11H18N2OS/c1-9-
    3-4-13(7-11(9)14-2)6-10-5
    -12-8-15-10/h5,8-9,11H,3-
    4,6-7H2,1-2H3;
    UXYBJSJEXNRBGO-UHFFFAOYSA-N    		 CO[CH]1CN(CC[CH]1C)Cc2scnc2; CC1CCN(CC1O
    C)Cc1cncs1; CC1CCN(CC1OC)Cc2cncs2; CO[C@
    H]1CN(CC[C@H]1C)Cc2scnc2; C[C@@H]1CCN(C[
    C@@H]1OC)Cc2cncs2    		 (3S,4S)-3-methoxy-4-methyl-1-[(1,3-thiazol-5-yl)methyl]piperidine
    13081
    A1BFU    		 1 C8 H16 N2 O3 S InChI=1S/C8H16N2O3S/c1-13
    -8-6-10(7-8)14(11,12)9-4-
    2-3-5-9/h8H,2-7H2,1H3;
    KONUKKZPOYOKNK-UHFFFAOYSA-N    		 COC1CN(C1)S(=O)(=O)N2CCCC2; O=S(=O)(N1CC
    (OC)C1)N1CCCC1; COC1CN(C1)[S](=O)(=O)N2C
    CCC2    		 1-(3-methoxyazetidine-1-sulfonyl)pyrrolidine
    13082
    A1BFV    		 1 C10 H15 F N2 O2 InChI=1S/C10H15FN2O2/c11-
    9-2-1-3-13(8-9)10(14)12-4
    -6-15-7-5-12/h2H,1,3-8H2;
    LDGCQIOEOKUKQW-UHFFFAOYSA-N    		 C1CN(CC(=C1)F)C(=O)N2CCOCC2; O=C(N1CC(F)
    =CCC1)N1CCOCC1; FC1=CCCN(C1)C(=O)N2CCOCC
    2    		 (5-fluoro-3,6-dihydropyridin-1(2H)-yl)(morpholin-4-yl)methanone
    13083
    A1BFW    		 1 C10 H15 N3 O2 InChI=1S/C10H15N3O2/c1-13
    -5-4-9(12-13)10(14)11-7-8
    -3-2-6-15-8/h4-5,8H,2-3,6
    -7H2,1H3,(H,11,14);
    WBAZBPMBDLSPCX-UHFFFAOYSA-N    		 Cn1ccc(n1)C(=O)NCC2CCCO2; Cn1ccc(n1)C(=O
    )NC[CH]2CCCO2; Cn1ccc(n1)C(=O)NC[C@H]2CC
    CO2; O=C(NCC1CCCO1)c1ccn(C)n1    		 1-methyl-N-{[(2S)-oxolan-2-yl]methyl}-1H-pyrazole-3-carboxamide
    13084
    A1BFX    		 1 C9 H13 N3 O2 S InChI=1S/C9H13N3O2S/c1-6-
    5-14-7(2)4-12(6)9(13)8-3-
    10-15-11-8/h3,6-7H,4-5H2,
    1-2H3;
    IKMQGCCZPWFVJE-UHFFFAOYSA-N    		 CC1CN(C(CO1)C)C(=O)c2cnsn2; C[C@@H]1CN([
    C@H](C)CO1)C(=O)c2cnsn2; O=C(N1CC(C)OCC1
    C)c1cnsn1; C[C@@H]1CN([C@@H](CO1)C)C(=O)
    c2cnsn2; C[CH]1CN([CH](C)CO1)C(=O)c2cnsn
    2    		 [(2R,5S)-2,5-dimethylmorpholin-4-yl](1,2,5-thiadiazol-3-yl)methanone
    13085
    A1BFY    		 1 C10 H19 N O3 S InChI=1S/C10H19NO3S/c1-15
    (12,13)11-9-4-7-14-10(8-9
    )5-2-3-6-10/h9,11H,2-8H2,
    1H3;
    FKSXOIFBVQFQLW-UHFFFAOYSA-N    		 CS(=O)(=O)N[C@H]1CCOC2(C1)CCCC2; C[S](=O
    )(=O)N[CH]1CCOC2(CCCC2)C1; CS(=O)(=O)NC1
    CC2(CCCC2)OCC1; CS(=O)(=O)NC1CCOC2(C1)CC
    CC2; C[S](=O)(=O)N[C@H]1CCOC2(CCCC2)C1    		 N-[(9S)-6-oxaspiro[4.5]decan-9-yl]methanesulfonamide
    13086
    A1BFZ    		 1 C8 H15 N3 O2 S InChI=1S/C8H15N3O2S/c1-6(
    10-14(4,12)13)8-5-9-11(3)
    7(8)2/h5-6,10H,1-4H3;
    DPWJNSPPALAEBZ-UHFFFAOYSA-N    		 C[CH](N[S](C)(=O)=O)c1cnn(C)c1C; Cc1c(cn
    n1C)[C@@H](C)NS(=O)(=O)C; Cc1c(cnn1C)C(C
    )NS(=O)(=O)C; C[C@@H](N[S](C)(=O)=O)c1cn
    n(C)c1C; Cn1ncc(C(C)NS(C)(=O)=O)c1C    		 N-[(1R)-1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]methanesulfonamide
    13087
    A1BH7    		 2 C16 H18 N2 O4 InChI=1S/C16H18N2O4/c1-11
    -9-14(18-22-11)16(20)17-1
    3-7-3-5-12(10-13)6-4-8-15
    (19)21-2/h3,5,7,9-10H,4,6
    ,8H2,1-2H3,(H,17,20);
    QXRDFNLRULOJRX-UHFFFAOYSA-N    		 Cc1cc(no1)C(=O)Nc1cc(CCCC(=O)OC)ccc1; Cc
    1cc(no1)C(=O)Nc2cccc(c2)CCCC(=O)OC; COC(
    =O)CCCc1cccc(NC(=O)c2cc(C)on2)c1    		 methyl 4-{3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]phenyl}butanoate
    13088
    A1BH8    		 2 C16 H19 N3 O4 S InChI=1S/C16H19N3O4S/c1-2
    -24(22,23)19(12-14-4-3-9-
    17-10-14)11-13-5-7-15(8-6
    -13)16(20)18-21/h3-10,21H
    ,2,11-12H2,1H3,(H,18,20);
    GABRQLARJXNUJD-UHFFFAOYSA-N    		 CC[S](=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2ccc
    nc2; ONC(=O)c1ccc(cc1)CN(Cc1cccnc1)S(=O)
    (=O)CC; CCS(=O)(=O)N(Cc1ccc(cc1)C(=O)NO)
    Cc2cccnc2    		 4-({(ethanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)-N-hydroxybenzamide
    13089
    A1BH9    		 2 C18 H17 N3 O4 S2 InChI=1S/C18H17N3O4S2/c22
    -18(20-23)16-5-3-14(4-6-1
    6)11-21(12-15-2-1-8-19-10
    -15)27(24,25)17-7-9-26-13
    -17/h1-10,13,23H,11-12H2,
    (H,20,22);
    PMNUORLLCSPXOC-UHFFFAOYSA-N    		 c1cc(cnc1)CN(Cc2ccc(cc2)C(=O)NO)S(=O)(=O
    )c3ccsc3; O=S(=O)(N(Cc1ccc(cc1)C(=O)NO)C
    c1cccnc1)c1ccsc1; ONC(=O)c1ccc(CN(Cc2ccc
    nc2)[S](=O)(=O)c3cscc3)cc1    		 N-hydroxy-4-({[(pyridin-3-yl)methyl](thiophene-3-sulfonyl)amino}methyl)benzamide
    13090
    A1BHF    		 1 C27 H23 F6 N9 O InChI=1S/C27H23F6N9O/c1-4
    0-11-18(27(31,32)33)38-22
    (40)16-5-3-14(4-6-16)10-4
    1-23-17(42(25(41)34)12-26
    (28,29)30)9-35-21(39-23)1
    9-20(15-7-8-15)36-13-37-2
    4(19)43-2/h3-6,9,11,13,15
    ,34H,7-8,10,12H2,1-2H3;
    NKGSHRLGUQURMS-UHFFFAOYSA-N    		 Cn1cc(nc1c2ccc(cc2)CN3c4c(cnc(n4)c5c(ncn
    c5OC)C6CC6)N(C3=N)CC(F)(F)F)C(F)(F)F; FC
    (F)(F)c1nc(n(C)c1)c1ccc(cc1)CN1c2nc(ncc2
    N(CC(F)(F)F)C1=N)c1c(ncnc1OC)C1CC1; COc1
    ncnc(C2CC2)c1c3ncc4N(CC(F)(F)F)C(=N)N(Cc
    5ccc(cc5)c6nc(cn6C)C(F)(F)F)c4n3    		 2-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-9-({4-[1-methyl-4-(trifluoromethyl)-1H-imidazol-2-yl]phenyl}methyl)-7-(2,2,2-trifluoroethyl)-7,9-dihydro-8H-purin-8-imine
    13091
    A1BHT    		 2 C10 H9 Br O4 InChI=1S/C10H9BrO4/c11-5-
    9(12)7-1-3-8(4-2-7)15-6-1
    0(13)14/h1-4H,5-6H2,(H,13
    ,14);
    RLSUZPAAQRBGTM-UHFFFAOYSA-N    		 c1cc(ccc1C(=O)CBr)OCC(=O)O; BrCC(=O)c1cc
    c(OCC(=O)O)cc1; OC(=O)COc1ccc(cc1)C(=O)C
    Br    		 [4-(bromoacetyl)phenoxy]acetic acid
    13092
    A1BHU    		 2 C32 H44 N2 O8 S InChI=1S/C32H44N2O8S/c1-2
    1(2)18-34(43(37,38)27-13-
    10-25(39-4)11-14-27)19-29
    (35)28(16-23-8-6-5-7-9-23
    )33-31(36)41-30-15-12-26-
    17-24-20-40-22(3)32(24,30
    )42-26/h5-11,13-14,21-22,
    24,26,28-30,35H,12,15-20H
    2,1-4H3,(H,33,36)/t22-,24
    -,26+,28-,29+,30-,32+/m0/
    s1;
    SQDWXBFUFOFEOW-YZACLJIJSA-N    		 COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1
    ccccc1)NC(=O)OC1CCC2CC3COC(C)C13O2; C[C@
    H]1[C@@]23[C@H](CC[C@@H](O2)C[C@H]3CO1)O
    C(=O)N[C@@H](Cc4ccccc4)[C@@H](CN(CC(C)C)
    S(=O)(=O)c5ccc(cc5)OC)O; COc1ccc(cc1)[S]
    (=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2)
    NC(=O)O[CH]3CC[CH]4C[CH]5CO[CH](C)[C]35O
    4; CC1C23C(CCC(O2)CC3CO1)OC(=O)NC(Cc4ccc
    cc4)C(CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O;
    COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H]
    (O)[C@H](Cc2ccccc2)NC(=O)O[C@H]3CC[C@@H]
    4C[C@H]5CO[C@@H](C)[C@]35O4    		 (3S,3aS,4S,7R,8aS)-3-methylhexahydro-1H,3H-3a,7-epoxycyclohepta[c]furan-4-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
    13093
    A1BHV    		 2 C32 H44 N2 O8 S InChI=1S/C32H44N2O8S/c1-2
    1(2)18-34(43(37,38)27-13-
    10-25(39-4)11-14-27)19-29
    (35)28(16-23-8-6-5-7-9-23
    )33-31(36)41-30-15-12-26-
    17-24-20-40-22(3)32(24,30
    )42-26/h5-11,13-14,21-22,
    24,26,28-30,35H,12,15-20H
    2,1-4H3,(H,33,36)/t22-,24
    -,26+,28-,29+,30+,32+/m0/
    s1;
    SQDWXBFUFOFEOW-WWCZDGDGSA-N    		 COc1ccc(cc1)S(=O)(=O)N(CC(C)C)CC(O)C(Cc1
    ccccc1)NC(=O)OC1CCC2CC3COC(C)C13O2; C[C@
    H]1[C@@]23[C@@H](CC[C@@H](O2)C[C@H]3CO1)
    OC(=O)N[C@@H](Cc4ccccc4)[C@@H](CN(CC(C)C
    )S(=O)(=O)c5ccc(cc5)OC)O; COc1ccc(cc1)[S
    ](=O)(=O)N(CC(C)C)C[CH](O)[CH](Cc2ccccc2
    )NC(=O)O[CH]3CC[CH]4C[CH]5CO[CH](C)[C]35
    O4; CC1C23C(CCC(O2)CC3CO1)OC(=O)NC(Cc4cc
    ccc4)C(CN(CC(C)C)S(=O)(=O)c5ccc(cc5)OC)O
    ; COc1ccc(cc1)[S](=O)(=O)N(CC(C)C)C[C@@H
    ](O)[C@H](Cc2ccccc2)NC(=O)O[C@@H]3CC[C@@
    H]4C[C@H]5CO[C@@H](C)[C@]35O4    		 (3S,3aS,4R,7R,8aS)-3-methylhexahydro-1H,3H-3a,7-epoxycyclohepta[c]furan-4-yl {(2S,3R)-3-hydroxy-4-[(4-methoxybenzene-1-sulfonyl)(2-methylpropyl)amino]-1-phenylbutan-2-yl}carbamate
    13094
    A1BHW    		 3 C19 H23 N3 O4 S InChI=1S/C19H23N3O4S/c23-
    19(21-24)17-9-7-15(8-10-1
    7)13-22(14-16-4-3-11-20-1
    2-16)27(25,26)18-5-1-2-6-
    18/h3-4,7-12,18,24H,1-2,5
    -6,13-14H2,(H,21,23);
    MTXDCVUXDVFVEJ-UHFFFAOYSA-N    		 ONC(=O)c1ccc(cc1)CN(Cc1cccnc1)S(=O)(=O)C
    1CCCC1; c1cc(cnc1)CN(Cc2ccc(cc2)C(=O)NO)
    S(=O)(=O)C3CCCC3; ONC(=O)c1ccc(CN(Cc2ccc
    nc2)[S](=O)(=O)C3CCCC3)cc1    		 4-({(cyclopentanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)-N-hydroxybenzamide
    13095
    A1BHX    		 2 C17 H21 N3 O4 S InChI=1S/C17H21N3O4S/c1-1
    3(2)25(23,24)20(12-15-4-3
    -9-18-10-15)11-14-5-7-16(
    8-6-14)17(21)19-22/h3-10,
    13,22H,11-12H2,1-2H3,(H,1
    9,21);
    OZRDXVNIVDGPHS-UHFFFAOYSA-N    		 CC(C)S(=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cc
    cnc2; ONC(=O)c1ccc(cc1)CN(Cc1cccnc1)S(=O
    )(=O)C(C)C; CC(C)[S](=O)(=O)N(Cc1ccc(cc1
    )C(=O)NO)Cc2cccnc2    		 N-hydroxy-4-({(propane-2-sulfonyl)[(pyridin-3-yl)methyl]amino}methyl)benzamide
    13096
    A1BHY    		 2 C15 H17 N3 O4 S InChI=1S/C15H17N3O4S/c1-2
    3(21,22)18(11-13-3-2-8-16
    -9-13)10-12-4-6-14(7-5-12
    )15(19)17-20/h2-9,20H,10-
    11H2,1H3,(H,17,19);
    BDVZKWUCVMLCDN-UHFFFAOYSA-N    		 CS(=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cccnc2
    ; C[S](=O)(=O)N(Cc1ccc(cc1)C(=O)NO)Cc2cc
    cnc2; ONC(=O)c1ccc(cc1)CN(Cc1cccnc1)S(C)
    (=O)=O    		 N-hydroxy-4-({(methanesulfonyl)[(pyridin-3-yl)methyl]amino}methyl)benzamide
    13097
    A1BI4    		 1 C40 H46 N12 O17 P2 S InChI=1S/C40H46N12O17P2S/
    c1-17-9-23-24(10-18(17)2)
    51(36-40(48-23,37(60)47-3
    8(61)46-36)22(7-8-53)20-5
    -4-6-21(11-20)34(59)45-39
    -50-49-19(3)72-39)12-25(5
    4)29(56)26(55)13-66-70(62
    ,63)69-71(64,65)67-14-27-
    30(57)31(58)35(68-27)52-1
    6-44-28-32(41)42-15-43-33
    (28)52/h4-6,8-11,15-16,22
    ,25-27,29-31,35,48,54-58H
    ,7,12-14H2,1-3H3,(H,62,63
    )(H,64,65)(H2,41,42,43)(H
    ,45,50,59)(H,47,60,61)/t2
    2-,25-,26+,27-,29+,30-,31
    -,35-,40+/m1/s1;
    AJCBKBGGVWBYEO-IRVXYPAQSA-N    		 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)C3(N2)C(CC
    =O)c4cccc(c4)C(=O)Nc5nnc(s5)C)CC(C(C(COP
    (=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7cnc8c7ncn
    c8N)O)O)O)O)O; Cc1cc2c(cc1C)N(C3=NC(=O)N
    C(=O)[C@]3(N2)[C@H](CC=O)c4cccc(c4)C(=O)
    Nc5nnc(s5)C)C[C@H]([C@@H]([C@H](COP(=O)(
    O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O
    6)n7cnc8c7ncnc8N)O)O)O)O)O; Cc1nnc(NC(=O
    )c2cccc(c2)C(CC=O)C23Nc4cc(C)c(C)cc4N(CC
    (O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC4OC(n5c
    nc6c(N)ncnc65)C(O)C4O)C3=NC(=O)NC2=O)s1;
    Cc1sc(NC(=O)c2cccc(c2)[CH](CC=O)[C]34Nc
    5cc(C)c(C)cc5N(C[CH](O)[CH](O)[CH](O)CO[
    P](O)(=O)O[P](O)(=O)OC[CH]6O[CH]([CH](O)
    [CH]6O)n7cnc8c(N)ncnc78)C3=NC(=O)NC4=O)n
    n1; Cc1sc(NC(=O)c2cccc(c2)[C@@H](CC=O)[C
    @]34Nc5cc(C)c(C)cc5N(C[C@@H](O)[C@H](O)[
    C@@H](O)CO[P](O)(=O)O[P](O)(=O)OC[C@H]6O
    [C@H]([C@H](O)[C@@H]6O)n7cnc8c(N)ncnc78)
    C3=NC(=O)NC4=O)nn1    		 [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (2S,3S,4R)-5-[(4aS)-7,8-dimethyl-4a-[(1R)-1-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoyl]phenyl}-3-oxopropyl]-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2H)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)
    13098
    A1BIN    		 1 C18 H11 F2 N3 InChI=1S/C18H11F2N3/c19-1
    4-3-1-13(2-4-14)18-17(12-
    7-9-21-10-8-12)16-6-5-15(
    20)11-23(16)22-18/h1-11H;
    GUFYXIGRLFFABU-UHFFFAOYSA-N    		 c1cc(ccc1c2c(c3ccc(cn3n2)F)c4ccncc4)F; F
    c1ccc(cc1)c1nn2cc(F)ccc2c1c1ccncc1; Fc1c
    cc(cc1)c2nn3cc(F)ccc3c2c4ccncc4    		 6-fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine
    13099
    A1BIO    		 1 C19 H11 F N4 InChI=1S/C19H11FN4/c20-16
    -4-2-15(3-5-16)19-18(14-7
    -9-22-10-8-14)17-6-1-13(1
    1-21)12-24(17)23-19/h1-10
    ,12H;
    LQQPWBQKAOPXPO-UHFFFAOYSA-N    		 Fc1ccc(cc1)c1nn2cc(ccc2c1c1ccncc1)C#N; c
    1cc(ccc1c2c(c3ccc(cn3n2)C#N)c4ccncc4)F;
    Fc1ccc(cc1)c2nn3cc(ccc3c2c4ccncc4)C#N    		 2-(4-fluorophenyl)-3-(pyridin-4-yl)pyrazolo[1,5-a]pyridine-6-carbonitrile
    13100
    A1BIP    		 1 C18 H11 F2 N3 InChI=1S/C18H11F2N3/c19-1
    4-3-1-12(2-4-14)17-18(13-
    5-8-21-9-6-13)23-10-7-15(
    20)11-16(23)22-17/h1-11H;
    JNYOBIJMALSMIZ-UHFFFAOYSA-N    		 c1cc(ccc1c2c(n3ccc(cc3n2)F)c4ccncc4)F; F
    c1ccc(cc1)c2nc3cc(F)ccn3c2c4ccncc4; Fc1c
    cc(cc1)c1nc2cc(F)ccn2c1c1ccncc1    		 7-fluoro-2-(4-fluorophenyl)-3-(pyridin-4-yl)imidazo[1,2-a]pyridine
    13101
    A1BIQ    		 1 C19 H11 F N4 InChI=1S/C19H11FN4/c20-16
    -3-1-14(2-4-16)18-19(15-5
    -8-22-9-6-15)24-10-7-13(1
    2-21)11-17(24)23-18/h1-11
    H;
    LLQLNAJIXQGXFP-UHFFFAOYSA-N    		 c1cc(ccc1c2c(n3ccc(cc3n2)C#N)c4ccncc4)F;
    Fc1ccc(cc1)c2nc3cc(ccn3c2c4ccncc4)C#N;
    Fc1ccc(cc1)c1nc2cc(ccn2c1c1ccncc1)C#N    		 2-(4-fluorophenyl)-3-(pyridin-4-yl)imidazo[1,2-a]pyridine-7-carbonitrile
    13102
    A1BJA    		 1 C19 H18 Cl2 N4 O3 InChI=1S/C19H18Cl2N4O3/c1
    -10-15-12-2-3-13(20)16(21
    )17(12)24-14(15)4-5-25(10
    )19(27)18-22-8-11(9-23-18
    )28-7-6-26/h2-3,8-10,24,2
    6H,4-7H2,1H3/t10-/m0/s1;
    AIKATVNPTUCXJK-JTQLQIEISA-N    		 OCCOc1cnc(nc1)C(=O)N1CCc2[NH]c3c(Cl)c(Cl
    )ccc3c2C1C; C[C@H]1c2c3ccc(c(c3[nH]c2CCN
    1C(=O)c4ncc(cn4)OCCO)Cl)Cl; C[CH]1N(CCc2
    [nH]c3c(Cl)c(Cl)ccc3c12)C(=O)c4ncc(OCCO)
    cn4; C[C@@H]1N(CCc2[nH]c3c(Cl)c(Cl)ccc3c
    12)C(=O)c4ncc(OCCO)cn4; CC1c2c3ccc(c(c3[
    nH]c2CCN1C(=O)c4ncc(cn4)OCCO)Cl)Cl    		 [(1S)-6,7-dichloro-1-methyl-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl][5-(2-hydroxyethoxy)pyrimidin-2-yl]methanone
    13103
    A1BJB    		 1 C25 H25 B N4 O10 InChI=1S/C25H25BN4O10/c1-
    2-29-10-11-30(22(33)21(29
    )32)25(38)28-18(13-6-8-14
    (9-7-13)23(34)35)20(31)27
    -17-12-15-4-3-5-16(24(36)
    37)19(15)40-26(17)39/h3-9
    ,17-18,39H,2,10-12H2,1H3,
    (H,27,31)(H,28,38)(H,34,3
    5)(H,36,37)/t17-,18+/m0/s
    1;
    HROYTATZRUUQQB-ZWKOTPCHSA-N    		 B1(C(Cc2cccc(c2O1)C(=O)O)NC(=O)C(c3ccc(c
    c3)C(=O)O)NC(=O)N4CCN(C(=O)C4=O)CC)O; B1
    ([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)[C@@H](
    c3ccc(cc3)C(=O)O)NC(=O)N4CCN(C(=O)C4=O)C
    C)O; CCN1CCN(C(=O)N[CH](C(=O)N[CH]2Cc3cc
    cc(C(O)=O)c3OB2O)c4ccc(cc4)C(O)=O)C(=O)C
    1=O; CCN1CCN(C(=O)N[C@@H](C(=O)N[C@H]2Cc
    3cccc(C(O)=O)c3OB2O)c4ccc(cc4)C(O)=O)C(=
    O)C1=O; O=C(O)c1ccc(cc1)C(NC(=O)N1CCN(CC
    )C(=O)C1=O)C(=O)NC1Cc2cccc(c2OB1O)C(=O)O    		 (3R)-3-({(2R)-2-(4-carboxyphenyl)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]acetyl}amino)-2-hydroxy-3,4-dihydro-2H-1,2-benzoxaborinine-8-carboxylic acid
    13104
    A1BJC    		 1 C24 H26 B N4 O11 P InChI=1S/C24H26BN4O11P/c1
    -2-28-10-11-29(22(32)21(2
    8)31)24(35)27-18(13-6-8-1
    5(9-7-13)41(37,38)39)20(3
    0)26-17-12-14-4-3-5-16(23
    (33)34)19(14)40-25(17)36/
    h3-9,17-18,36H,2,10-12H2,
    1H3,(H,26,30)(H,27,35)(H,
    33,34)(H2,37,38,39)/t17-,
    18+/m0/s1;
    XZMSMKVMMWSBQP-ZWKOTPCHSA-N    		 B1([C@H](Cc2cccc(c2O1)C(=O)O)NC(=O)[C@@H
    ](c3ccc(cc3)P(=O)(O)O)NC(=O)N4CCN(C(=O)C
    4=O)CC)O; CCN1CCN(C(=O)N[C@@H](C(=O)N[C@
    H]2Cc3cccc(C(O)=O)c3OB2O)c4ccc(cc4)[P](O
    )(O)=O)C(=O)C1=O; CCN1CCN(C(=O)N[CH](C(=
    O)N[CH]2Cc3cccc(C(O)=O)c3OB2O)c4ccc(cc4)
    [P](O)(O)=O)C(=O)C1=O; O=P(O)(O)c1ccc(cc
    1)C(NC(=O)N1CCN(CC)C(=O)C1=O)C(=O)NC1Cc2
    cccc(c2OB1O)C(=O)O; B1(C(Cc2cccc(c2O1)C(
    =O)O)NC(=O)C(c3ccc(cc3)P(=O)(O)O)NC(=O)N
    4CCN(C(=O)C4=O)CC)O    		 (3R)-3-{[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-phosphonophenyl)acetyl]amino}-2-hydroxy-3,4-dihydro-2H-1,2-benzoxaborinine-8-carboxylic acid
    13105
    A1BJD    		 1 C20 H18 Cl N5 O4 InChI=1S/C20H18ClN5O4/c1-
    11(26(2)19(28)15-4-3-5-22
    -16(15)20(29)30)18(27)25-
    14-9-12(8-13(21)10-14)17-
    23-6-7-24-17/h3-11H,1-2H3
    ,(H,23,24)(H,25,27)(H,29,
    30)/t11-/m0/s1;
    NOHBZQQIHRILRX-NSHDSACASA-N    		 C[C@H](N(C)C(=O)c1cccnc1C(O)=O)C(=O)Nc2c
    c(Cl)cc(c2)c3[nH]ccn3; CC(C(=O)Nc1cc(cc(
    c1)Cl)c2[nH]ccn2)N(C)C(=O)c3cccnc3C(=O)O
    ; C[C@@H](C(=O)Nc1cc(cc(c1)Cl)c2[nH]ccn2
    )N(C)C(=O)c3cccnc3C(=O)O; C[CH](N(C)C(=O
    )c1cccnc1C(O)=O)C(=O)Nc2cc(Cl)cc(c2)c3[n
    H]ccn3; O=C(O)c1ncccc1C(=O)N(C)C(C)C(=O)
    Nc1cc(Cl)cc(c1)c1ncc[NH]1    		 3-{[(2S)-1-{[(5P)-3-chloro-5-(1H-imidazol-2-yl)phenyl]amino}-1-oxopropan-2-yl](methyl)carbamoyl}pyridine-2-carboxylic acid
    13106
    A1BJH    		 1 C15 H11 Cl F N3 O4 InChI=1S/C15H11ClFN3O4/c1
    6-10-6-8(3-4-11(10)17)20-
    12(21)7-19-14(22)9-2-1-5-
    18-13(9)15(23)24/h1-6H,7H
    2,(H,19,22)(H,20,21)(H,23
    ,24);
    SEYIPRFGSMAHNV-UHFFFAOYSA-N    		 OC(=O)c1ncccc1C(=O)NCC(=O)Nc2ccc(F)c(Cl)
    c2; c1cc(c(nc1)C(=O)O)C(=O)NCC(=O)Nc2ccc
    (c(c2)Cl)F; OC(=O)c1ncccc1C(=O)NCC(=O)Nc
    1ccc(F)c(Cl)c1    		 3-{[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]carbamoyl}pyridine-2-carboxylic acid
    13107
    A1BLA    		 1 C21 H18 N4 InChI=1S/C21H18N4/c1-25(2
    )19-14-23-21(20(24-19)16-
    10-12-22-13-11-16)18-9-5-
    7-15-6-3-4-8-17(15)18/h3-
    14H,1-2H3;
    CDYRUKWQQPYHTN-UHFFFAOYSA-N    		 CN(C)c1cnc(c2cccc3ccccc23)c(n1)c1ccncc1;
    CN(C)c1cnc(c(n1)c2ccncc2)c3cccc4c3cccc4
    ; CN(C)c1cnc(c2cccc3ccccc23)c(n1)c4ccncc
    4    		 (5P)-N,N-dimethyl-5-(naphthalen-1-yl)-6-(pyridin-4-yl)pyrazin-2-amine
    13108
    A1BLJ    		 1 C11 H11 Cl N4 InChI=1S/C11H11ClN4/c1-16
    (2)10-7-9(11(12)15-14-10)
    8-3-5-13-6-4-8/h3-7H,1-2H
    3;
    TXDDCILZWXYXEH-UHFFFAOYSA-N    		 CN(C)c1cc(c2ccncc2)c(Cl)nn1; CN(C)c1cc(c
    (Cl)nn1)c2ccncc2; CN(C)c1cc(c(nn1)Cl)c2c
    cncc2    		 6-chloro-N,N-dimethyl-5-(pyridin-4-yl)pyridazin-3-amine
    13109
    A1BLX    		 8 C23 H21 F N2 O6 InChI=1S/C23H21FN2O6/c1-2
    -32-20-10-14(8-18(23(20)2
    9)26(30)31)16-11-21(28)25
    -17-7-13(9-19(27)22(16)17
    )12-3-5-15(24)6-4-12/h3-6
    ,8,10,13,16,29H,2,7,9,11H
    2,1H3,(H,25,28)/t13-,16+/
    m1/s1;
    ZIQMAORRANWURA-CJNGLKHVSA-N    		 CCOc1cc(cc(c1O)[N](=O)=O)[CH]2CC(=O)NC3=
    C2C(=O)C[CH](C3)c4ccc(F)cc4; CCOc1cc(cc(
    c1O)N(=O)=O)C2CC(=O)NC3=C2C(=O)CC(C3)c4c
    cc(cc4)F; O=N(=O)c1cc(cc(OCC)c1O)C1CC(=O
    )NC=2CC(CC(=O)C1=2)c1ccc(F)cc1; CCOc1cc(
    cc(c1O)N(=O)=O)[C@@H]2CC(=O)NC3=C2C(=O)C
    [C@@H](C3)c4ccc(cc4)F; CCOc1cc(cc(c1O)[N
    ](=O)=O)[C@@H]2CC(=O)NC3=C2C(=O)C[C@@H](
    C3)c4ccc(F)cc4    		 (4S,7R)-4-(3-ethoxy-4-hydroxy-5-nitrophenyl)-7-(4-fluorophenyl)-4,6,7,8-tetrahydroquinoline-2,5(1H,3H)-dione
    13110
    A1BNM    		 5 C23 H29 N3 O3 InChI=1S/C23H29N3O3/c1-5-
    25-13-16(12-24-25)14-26-1
    5(2)23(3)11-19(22(28)29-4
    )21(26)10-20(23)17-7-6-8-
    18(27)9-17/h6-10,12-13,15
    ,19,21,27H,5,11,14H2,1-4H
    3/t15-,19+,21+,23-/m1/s1;
    UYTUIDYFDZPUBD-LQIDWMMKSA-N    		 CCn1cc(cn1)CN2C(C3(CC(C2C=C3c4cccc(c4)O)
    C(=O)OC)C)C; CCn1cc(CN2[C@H](C)[C@@]3(C)
    C[C@@H]([C@@H]2C=C3c4cccc(O)c4)C(=O)OC)c
    n1; CCn1cc(CN2[CH](C)[C]3(C)C[CH]([CH]2C
    =C3c4cccc(O)c4)C(=O)OC)cn1; CCn1cc(CN2C3
    C=C(c4cccc(O)c4)C(C)(CC3C(=O)OC)C2C)cn1;
    CCn1cc(cn1)CN2[C@@H]([C@]3(C[C@@H]([C@@
    H]2C=C3c4cccc(c4)O)C(=O)OC)C)C    		 methyl (1S,3R,4S,6S,8M)-2-[(1-ethyl-1H-pyrazol-4-yl)methyl]-8-(3-hydroxyphenyl)-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
    13111
    A1BNP    		 1 C8 H16 N2 O3 S InChI=1S/C8H16N2O3S/c1-9(
    2)8(11)10(3)7-4-5-14(12,1
    3)6-7/h7H,4-6H2,1-3H3/t7-
    /m1/s1;
    YBDUCJOFQJTISO-SSDOTTSWSA-N    		 CN(C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1; CN(C
    )C(=O)N(C)[CH]1CC[S](=O)(=O)C1; CN(C1CCS
    (=O)(=O)C1)C(=O)N(C)C; CN(C)C(=O)N(C)[C@
    @H]1CC[S](=O)(=O)C1; CN(C)C(=O)N(C)C1CCS
    (=O)(=O)C1    		 N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-N,N',N'-trimethylurea
    13112
    A1BNR    		 2 C16 H19 N3 O2 S InChI=1S/C16H19N3O2S/c20-
    14(17-11-6-2-1-3-7-11)10-
    22-16-18-13-9-5-4-8-12(13
    )15(21)19-16/h4-5,8-9,11H
    ,1-3,6-7,10H2,(H,17,20)(H
    ,18,19,21);
    JRPDLGLCHZXWTQ-UHFFFAOYSA-N    		 c1ccc2c(c1)C(=O)N=C(N2)SCC(=O)NC3CCCCC3;
    O=C1N=C(SCC(=O)NC2CCCCC2)Nc2ccccc21; O=
    C(CSC1=NC(=O)c2ccccc2N1)NC3CCCCC3    		 N-cyclohexyl-2-[(4-oxo-1,4-dihydroquinazolin-2-yl)sulfanyl]acetamide
    13113
    A1BQ0    		 1 C12 H12 F N3 O InChI=1S/C12H12FN3O/c1-16
    -10-5-2-7(13)6-9(10)11(15
    -16)12(17)14-8-3-4-8/h2,5
    -6,8H,3-4H2,1H3,(H,14,17);
    LJCPETRSDJEEFS-UHFFFAOYSA-N    		 Cn1c2ccc(cc2c(n1)C(=O)NC3CC3)F; Cn1nc(C(
    =O)NC2CC2)c3cc(F)ccc13; Fc1cc2c(cc1)n(C)
    nc2C(=O)NC1CC1    		 N-cyclopropyl-5-fluoro-1-methyl-1H-indazole-3-carboxamide
    13114
    A1BQ1    		 1 C9 H6 Cl N O3 InChI=1S/C9H6ClNO3/c1-14-
    5-3-2-4(10)7-6(5)8(12)9(1
    3)11-7/h2-3H,1H3,(H,11,12
    ,13);
    DVVWQQZWRTXTMK-UHFFFAOYSA-N    		 COc1ccc(c2c1C(=O)C(=O)N2)Cl; COc1ccc(Cl)
    c2NC(=O)C(=O)c12; Clc1ccc(OC)c2c1NC(=O)C
    2=O    		 7-chloro-4-methoxy-1H-indole-2,3-dione
    13115
    A1BQ2    		 1 C14 H14 N4 O2 InChI=1S/C14H14N4O2/c1-18
    -12-5-3-2-4-11(12)13(17-1
    8)14(19)15-7-6-10-8-20-9-
    16-10/h2-5,8-9H,6-7H2,1H3
    ,(H,15,19);
    ONGQCMNCDUWDOR-UHFFFAOYSA-N    		 Cn1c2ccccc2c(n1)C(=O)NCCc3cocn3; Cn1nc(C
    (=O)NCCc2cocn2)c3ccccc13; Cn1nc(C(=O)NCC
    c2cocn2)c2ccccc21    		 1-methyl-N-[2-(1,3-oxazol-4-yl)ethyl]-1H-indazole-3-carboxamide
    13116
    A1BQ3    		 1 C9 H8 F N3 O InChI=1S/C9H8FN3O/c1-13-7
    -3-2-5(10)4-6(7)8(12-13)9
    (11)14/h2-4H,1H3,(H2,11,1
    4);
    GDGNASXSZYDGJM-UHFFFAOYSA-N    		 NC(=O)c1nn(C)c2ccc(F)cc21; Cn1c2ccc(cc2c
    (n1)C(=O)N)F; Cn1nc(C(N)=O)c2cc(F)ccc12    		 5-fluoro-1-methyl-1H-indazole-3-carboxamide
    13117
    A1BQ4    		 1 C15 H20 N2 O3 InChI=1S/C15H20N2O3/c1-20
    -13-7-3-2-5-11(13)9-14(18
    )17-8-4-6-12(10-17)15(16)
    19/h2-3,5,7,12H,4,6,8-10H
    2,1H3,(H2,16,19)/t12-/m0/
    s1;
    OPWHNDXSBIGKDG-LBPRGKRZSA-N    		 COc1ccccc1CC(=O)N2CCC[CH](C2)C(N)=O; O=C
    (Cc1ccccc1OC)N1CCCC(C1)C(N)=O; COc1ccccc
    1CC(=O)N2CCC[C@@H](C2)C(N)=O; COc1ccccc1
    CC(=O)N2CCCC(C2)C(=O)N; COc1ccccc1CC(=O)
    N2CCC[C@@H](C2)C(=O)N    		 (3S)-1-[(2-methoxyphenyl)acetyl]piperidine-3-carboxamide
    13118
    A1BQ5    		 1 C10 H13 Br N4 O2 InChI=1S/C10H13BrN4O2/c11
    -7-4-13-14-8(7)10(17)15-3
    -1-2-6(5-15)9(12)16/h4,6H
    ,1-3,5H2,(H2,12,16)(H,13,
    14)/t6-/m0/s1;
    UUCCVHLCPSLNLR-LURJTMIESA-N    		 NC(=O)[CH]1CCCN(C1)C(=O)c2[nH]ncc2Br; c1
    c(c([nH]n1)C(=O)N2CCCC(C2)C(=O)N)Br; O=C
    (N1CCCC(C1)C(N)=O)c1[NH]ncc1Br; c1c(c([n
    H]n1)C(=O)N2CCC[C@@H](C2)C(=O)N)Br; NC(=
    O)[C@H]1CCCN(C1)C(=O)c2[nH]ncc2Br    		 (3S)-1-(4-bromo-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
    13119
    A1BQ7    		 1 C13 H15 N5 O2 InChI=1S/C13H15N5O2/c14-1
    1(19)8-2-1-5-18(7-8)13(20
    )9-3-4-15-12-10(9)6-16-17
    -12/h3-4,6,8H,1-2,5,7H2,(
    H2,14,19)(H,15,16,17)/t8-
    /m0/s1;
    VGFDAVBEVLFUNW-QMMMGPOBSA-N    		 c1cnc2c(c1C(=O)N3CCC[C@@H](C3)C(=O)N)cn[
    nH]2; c1cnc2c(c1C(=O)N3CCCC(C3)C(=O)N)cn
    [nH]2; NC(=O)[C@H]1CCCN(C1)C(=O)c2ccnc3[
    nH]ncc23; NC(=O)C1CCCN(C1)C(=O)c1ccnc2[N
    H]ncc12; NC(=O)[CH]1CCCN(C1)C(=O)c2ccnc3
    [nH]ncc23    		 (3S)-1-(1H-pyrazolo[3,4-b]pyridine-4-carbonyl)piperidine-3-carboxamide
    13120
    A1BQ8    		 1 C15 H19 N3 O InChI=1S/C15H19N3O/c1-10-
    6-11(2)15(12(3)7-10)16-14
    -4-5-18(17-14)13-8-19-9-1
    3/h4-7,13H,8-9H2,1-3H3,(H
    ,16,17);
    BNONJNCLVIRUCY-UHFFFAOYSA-N    		 Cc1cc(C)c(Nc2ccn(n2)C3COC3)c(C)c1; Cc1cc
    (c(c(c1)C)Nc2ccn(n2)C3COC3)C; Cc1cc(C)cc
    (C)c1Nc1ccn(n1)C1COC1    		 1-(oxetan-3-yl)-N-(2,4,6-trimethylphenyl)-1H-pyrazol-3-amine
    13121
    A1BQ9    		 1 C16 H14 F2 N4 O InChI=1S/C16H14F2N4O/c1-2
    2-12-7-3-2-6-11(12)14(21-
    22)15(23)20-10-16(17,18)1
    3-8-4-5-9-19-13/h2-9H,10H
    2,1H3,(H,20,23);
    CKEMLAIIJWKKOM-UHFFFAOYSA-N    		 Cn1nc(C(=O)NCC(F)(F)c2ccccn2)c3ccccc13;
    FC(F)(CNC(=O)c1nn(C)c2ccccc21)c1ccccn1;
    Cn1c2ccccc2c(n1)C(=O)NCC(c3ccccn3)(F)F    		 N-[2,2-difluoro-2-(pyridin-2-yl)ethyl]-1-methyl-1H-indazole-3-carboxamide
    13122
    A1BQY    		 1 C19 H20 N4 O InChI=1S/C19H20N4O/c1-23-
    17-9-5-4-8-16(17)18(22-23
    )19(24)21-12-15-10-13-6-2
    -3-7-14(13)11-20-15/h2-9,
    15,20H,10-12H2,1H3,(H,21,
    24)/t15-/m0/s1;
    FCRASUWOKLJVQY-HNNXBMFYSA-N    		 O=C(NCC1Cc2ccccc2CN1)c1nn(C)c2ccccc21; C
    n1c2ccccc2c(n1)C(=O)NCC3Cc4ccccc4CN3; Cn
    1c2ccccc2c(n1)C(=O)NC[C@@H]3Cc4ccccc4CN3
    ; Cn1nc(C(=O)NC[C@@H]2Cc3ccccc3CN2)c4ccc
    cc14; Cn1nc(C(=O)NC[CH]2Cc3ccccc3CN2)c4c
    cccc14    		 1-methyl-N-{[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl}-1H-indazole-3-carboxamide
    13123
    A1BQZ    		 1 C11 H11 N O3 InChI=1S/C11H11NO3/c1-2-9
    (13)7-3-4-10-8(5-7)12-11(
    14)6-15-10/h3-5H,2,6H2,1H
    3,(H,12,14);
    SGXMEUBMGXFRJY-UHFFFAOYSA-N    		 CCC(=O)c1ccc2OCC(=O)Nc2c1; CCC(=O)c1ccc2
    c(c1)NC(=O)CO2    		 6-propanoyl-2H-1,4-benzoxazin-3(4H)-one
    13124
    A1BTZ    		 0 C4 H10 N O5 P InChI=1S/C4H10NO5P/c5-4(1
    -6)2-9-11(7,8)10-3-4/h6H,
    1-3,5H2,(H,7,8);
    GYRKLTGURDVUJC-UHFFFAOYSA-N    		 NC1(CO)CO[P](O)(=O)OC1; C1C(COP(=O)(O1)O
    )(CO)N; NC1(COP(=O)(O)OC1)CO    		 (2r,5r)-5-amino-2-hydroxy-5-(hydroxymethyl)-1,3,2lambda~5~-dioxaphosphinan-2-one
    13125
    A1BV9    		 1 C32 H33 F N2 O3 InChI=1S/C32H33FN2O3/c33-
    16-4-17-34-18-13-23(21-34
    )22-38-28-10-7-24(8-11-28
    )30-29-12-9-27(36)19-26(2
    9)20-32(14-15-32)35(30)31
    (37)25-5-2-1-3-6-25/h1-3,
    5-13,18-19,23,30,36H,4,14
    -17,20-22H2/t23-,30+/m0/s
    1;
    YVEUCNUGVRICLM-YUDQIZAISA-N    		 c1ccc(cc1)C(=O)N2C(c3ccc(cc3CC24CC4)O)c5
    ccc(cc5)OCC6CN(C=C6)CCCF; c1ccc(cc1)C(=O
    )N2[C@@H](c3ccc(cc3CC24CC4)O)c5ccc(cc5)O
    C[C@@H]6CN(C=C6)CCCF; FCCCN1C=CC(C1)COc1
    ccc(cc1)C1c2ccc(O)cc2CC2(CC2)N1C(=O)c1cc
    ccc1; Oc1ccc2[CH](N(C(=O)c3ccccc3)C4(CC4
    )Cc2c1)c5ccc(OC[CH]6CN(CCCF)C=C6)cc5; Oc
    1ccc2[C@H](N(C(=O)c3ccccc3)C4(CC4)Cc2c1)
    c5ccc(OC[C@@H]6CN(CCCF)C=C6)cc5    		 [(1'R)-1'-(4-{[(3S)-1-(3-fluoropropyl)-2,3-dihydro-1H-pyrrol-3-yl]methoxy}phenyl)-6'-hydroxy-1',4'-dihydro-2'H-spiro[cyclopropane-1,3'-isoquinolin]-2'-yl](phenyl)methanone
    13126
    A1C    		 1 C20 H23 Cl N2 O3 S InChI=1S/C20H23ClN2O3S/c1
    -3-10-23-19-8-7-17(12-16(
    19)6-9-20(23)24)22-27(25,
    26)13-15-5-4-14(2)18(21)1
    1-15/h4-5,7-8,11-12,22H,3
    ,6,9-10,13H2,1-2H3;
    DWKDMDLAHXJIMH-UHFFFAOYSA-N    		 CCCN1C(=O)CCc2cc(N[S](=O)(=O)Cc3ccc(C)c(
    Cl)c3)ccc12; c1(cc(Cl)c(C)cc1)CS(Nc3cc2C
    CC(N(CCC)c2cc3)=O)(=O)=O; CCCN1c2ccc(cc2
    CCC1=O)NS(=O)(=O)Cc3ccc(c(c3)Cl)C    		 1-(3-chloro-4-methylphenyl)-N-(2-oxo-1-propyl-1,2,3,4-tetrahydroquinolin-6-yl)methanesulfonamide
    13127
    A1D46    		 11 C21 H20 N4 O2 InChI=1S/C21H20N4O2/c26-2
    1-15(10-13-4-5-16-18(11-1
    3)24-12-23-16)20-17(25-21
    )2-1-3-19(20)27-14-6-8-22
    -9-7-14/h1-5,10-12,14,22H
    ,6-9H2,(H,23,24)(H,25,26);
    GEWYCLDNMSKZLN-UHFFFAOYSA-N    		 O=C1Nc2cccc(OC3CCNCC3)c2C1=Cc4ccc5[nH]cn
    c5c4; O=C\1Nc2cccc(OC3CCNCC3)c2C\1=C/c4c
    cc5[nH]cnc5c4; c1cc2c(c(c1)OC3CCNCC3)C(=
    Cc4ccc5c(c4)nc[nH]5)C(=O)N2    		 3-(1~{H}-benzimidazol-5-ylmethylidene)-4-piperidin-4-yloxy-1~{H}-indol-2-one;
    (Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-(piperidin-4-yloxy)indolin-2-one
    13128
    A1D47    		 11 C21 H19 N3 O3 InChI=1S/C21H19N3O3/c25-2
    1-15(10-13-4-5-16-18(11-1
    3)23-12-22-16)20-17(24-21
    )2-1-3-19(20)27-14-6-8-26
    -9-7-14/h1-5,10-12,14H,6-
    9H2,(H,22,23)(H,24,25)/b1
    5-10-;
    MLNIWJTYHTVNRA-GDNBJRDFSA-N    		 c1cc2c(c(c1)OC3CCOCC3)C(=Cc4ccc5c(c4)nc[
    nH]5)C(=O)N2; O=C\1Nc2cccc(OC3CCOCC3)c2C
    \1=C/c4ccc5[nH]cnc5c4; c1cc2c(c(c1)OC3CC
    OCC3)/C(=C/c4ccc5c(c4)nc[nH]5)/C(=O)N2;
    O=C1Nc2cccc(OC3CCOCC3)c2C1=Cc4ccc5[nH]cn
    c5c4    		 (3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-(oxan-4-yloxy)-1~{H}-indol-2-one;
    (Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-((tetrahydro-2H-pyran-4-yl)oxy)indolin-2-one
    13129
    A1D48    		 13 C16 H11 N3 O2 InChI=1S/C16H11N3O2/c20-1
    4-3-1-2-12-15(14)10(16(21
    )19-12)6-9-4-5-11-13(7-9)
    18-8-17-11/h1-8,20H,(H,17
    ,18)(H,19,21)/b10-6-;
    SDUHFKYEVPUWDL-POHAHGRESA-N    		 c1cc2c(c(c1)O)/C(=C/c3ccc4c(c3)nc[nH]4)/
    C(=O)N2; Oc1cccc2NC(=O)C(=Cc3ccc4[nH]cnc
    4c3)c12; c1cc2c(c(c1)O)C(=Cc3ccc4c(c3)nc
    [nH]4)C(=O)N2; Oc1cccc2NC(=O)\C(=C/c3ccc
    4[nH]cnc4c3)c12    		 (3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-oxidanyl-1~{H}-indol-2-one;
    (Z)-3-((1H-benzo[d]imidazol-5-yl)methylene)-4-hydroxyindolin-2-one
    13130
    A1D49    		 1 C19 H20 N4 O2 InChI=1S/C19H20N4O2/c1-2-
    9-25-15-6-3-13(4-7-15)18-
    11-20-19(24)23(18)14-5-8-
    16-17(10-14)22-12-21-16/h
    3-8,10,12,18H,2,9,11H2,1H
    3,(H,20,24)(H,21,22)/t18-
    /m1/s1;
    XHIKZWOEFZENIX-GOSISDBHSA-N    		 CCCOc1ccc(cc1)C2CNC(=O)N2c3ccc4c(c3)[nH]
    cn4; CCCOc1ccc(cc1)[CH]2CNC(=O)N2c3ccc4n
    c[nH]c4c3; CCCOc1ccc(cc1)[C@H]2CNC(=O)N2
    c3ccc4nc[nH]c4c3; CCCOc1ccc(cc1)[C@H]2CN
    C(=O)N2c3ccc4c(c3)[nH]cn4    		 (5~{S})-1-(3~{H}-benzimidazol-5-yl)-5-(4-propoxyphenyl)imidazolidin-2-one;
    PQ912
    13131
    A1D50    		 2 C27 H28 Br N5 O6 InChI=1S/C27H28BrN5O6/c28
    -16-13-19(27(36)32-9-11-3
    9-12-10-32)25(23(14-16)33
    (37)38)30-21-7-3-4-8-22(2
    1)31-26(35)18-15-24(34)29
    -20-6-2-1-5-17(18)20/h1-2
    ,5-6,13-15,21-22,30H,3-4,
    7-12H2,(H,29,34)(H,31,35)
    /t21-,22+/m1/s1;
    KFFVXVXATZDEKJ-YADHBBJMSA-N    		 c1ccc2c(c1)C(=CC(=O)N2)C(=O)N[C@H]3CCCC[
    C@H]3Nc4c(cc(cc4[N+](=O)[O-])Br)C(=O)N5C
    COCC5; c1ccc2c(c1)C(=CC(=O)N2)C(=O)NC3CC
    CCC3Nc4c(cc(cc4[N+](=O)[O-])Br)C(=O)N5CC
    OCC5; [O-][N+](=O)c1cc(Br)cc(C(=O)N2CCOC
    C2)c1N[C@@H]3CCCC[C@@H]3NC(=O)C4=CC(=O)N
    c5ccccc45; [O-][N+](=O)c1cc(Br)cc(C(=O)N
    2CCOCC2)c1N[CH]3CCCC[CH]3NC(=O)C4=CC(=O)
    Nc5ccccc45    		 ~{N}-[(1~{S},2~{R})-2-[(4-bromanyl-2-morpholin-4-ylcarbonyl-6-nitro-phenyl)amino]cyclohexyl]-2-oxidanylidene-1~{H}-quinoline-4-carboxamide
    13132
    A1D51    		 4 C27 H29 N5 O5 InChI=1S/C27H29N5O5/c1-28
    -26(34)19-12-16(15-10-11-
    15)13-23(32(36)37)25(19)3
    0-21-8-4-5-9-22(21)31-27(
    35)18-14-24(33)29-20-7-3-
    2-6-17(18)20/h2-3,6-7,12-
    15,21-22,30H,4-5,8-11H2,1
    H3,(H,28,34)(H,29,33)(H,3
    1,35)/t21-,22+/m1/s1;
    MVXGEYVENMHUPC-YADHBBJMSA-N    		 CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=
    O)C3=CC(=O)Nc4c3cccc4)[N+](=O)[O-])C5CC5
    ; CNC(=O)c1cc(cc(c1N[CH]2CCCC[CH]2NC(=O)
    C3=CC(=O)Nc4ccccc34)[N+]([O-])=O)C5CC5;
    CNC(=O)c1cc(cc(c1N[C@@H]2CCCC[C@@H]2NC(=
    O)C3=CC(=O)Nc4ccccc34)[N+]([O-])=O)C5CC5
    ; CNC(=O)c1cc(cc(c1NC2CCCCC2NC(=O)C3=CC(
    =O)Nc4c3cccc4)[N+](=O)[O-])C5CC5    		 ~{N}-[(1~{S},2~{R})-2-[[4-cyclopropyl-2-(methylcarbamoyl)-6-nitro-phenyl]amino]cyclohexyl]-2-oxidanylidene-1~{H}-quinoline-4-carboxamide
    13133
    A1D52    		 2 C22 H23 N O3 InChI=1S/C22H23NO3/c1-25-
    21-10-18-17-9-14(24)5-6-1
    5(17)16-8-13-4-3-7-23(13)
    12-20(16)19(18)11-22(21)2
    6-2/h5-6,9-11,13,24H,3-4,
    7-8,12H2,1-2H3/t13-/m0/s1;
    DSYIHAGYTDJTNX-ZDUSSCGKSA-N    		 COc1cc2c3CN4CCC[C@H]4Cc3c5ccc(O)cc5c2cc1
    OC; COc1cc2c3cc(ccc3c4c(c2cc1OC)CN5CCCC5
    C4)O; COc1cc2c3cc(ccc3c4c(c2cc1OC)CN5CCC
    [C@H]5C4)O; COc1cc2c3CN4CCC[CH]4Cc3c5ccc
    (O)cc5c2cc1OC    		 (13~{a}~{S})-6,7-dimethoxy-9,11,12,13,13~{a},14-hexahydrophenanthro[9,10-f]indolizin-3-ol
    13134
    A1D54    		 1 C20 H18 F6 N4 O InChI=1S/C20H18F6N4O/c21-
    19(22,23)17(6-7-17)10-14-
    12-27-16(29-14)11-18(31,2
    0(24,25)26)13-2-4-15(5-3-
    13)30-9-1-8-28-30/h1-5,8-
    9,12,31H,6-7,10-11H2,(H,2
    7,29)/t18-/m0/s1;
    UJINBEQCDMOAHM-SFHVURJKSA-N    		 c1cnn(c1)c2ccc(cc2)[C@@](Cc3[nH]c(cn3)CC
    4(CC4)C(F)(F)F)(C(F)(F)F)O; O[C](Cc1[nH]
    c(CC2(CC2)C(F)(F)F)cn1)(c3ccc(cc3)n4cccn
    4)C(F)(F)F; O[C@@](Cc1[nH]c(CC2(CC2)C(F)
    (F)F)cn1)(c3ccc(cc3)n4cccn4)C(F)(F)F; c1
    cnn(c1)c2ccc(cc2)C(Cc3[nH]c(cn3)CC4(CC4)
    C(F)(F)F)(C(F)(F)F)O    		 (2~{S})-1,1,1-tris(fluoranyl)-2-(4-pyrazol-1-ylphenyl)-3-[5-[[1-(trifluoromethyl)cyclopropyl]methyl]-1~{H}-imidazol-2-yl]propan-2-ol;
    MK-5046
    13135
    A1D55    		 2 C31 H28 N2 O7 InChI=1S/C31H28N2O7/c1-35
    -25-10-17(11-26(36-2)30(2
    5)37-3)27-19-12-23-24(40-
    15-39-23)13-20(19)29(21-1
    4-38-31(34)28(21)27)33-18
    -6-7-22-16(9-18)5-4-8-32-
    22/h4-13,21,27-29,33H,14-
    15H2,1-3H3/t21-,27+,28-,2
    9+/m0/s1;
    CKAQZFBCKGLIQY-MHTDFPPDSA-N    		 COc1cc(cc(OC)c1OC)[CH]2[CH]3[CH](COC3=O)
    [CH](Nc4ccc5ncccc5c4)c6cc7OCOc7cc26; COc
    1cc(cc(OC)c1OC)[C@H]2[C@@H]3[C@H](COC3=O
    )[C@H](Nc4ccc5ncccc5c4)c6cc7OCOc7cc26; C
    Oc1cc(cc(c1OC)OC)C2c3cc4c(cc3C(C5C2C(=O)
    OC5)Nc6ccc7c(c6)cccn7)OCO4; COc1cc(cc(c1
    OC)OC)[C@@H]2c3cc4c(cc3[C@H]([C@@H]5[C@@
    H]2C(=O)OC5)Nc6ccc7c(c6)cccn7)OCO4    		 (5~{S},5~{a}~{S},8~{a}~{R},9~{R})-5-(quinolin-6-ylamino)-9-(3,4,5-trimethoxyphenyl)-5~{a},6,8~{a},9-tetrahydro-5~{H}-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one
    13136
    A1D59    		 1 C24 H24 N4 O2 InChI=1S/C24H24N4O2/c29-2
    1-10-14-28(15-11-21)23-17
    -20(9-13-26-23)19-8-12-25
    -22(16-19)27-24(30)7-6-18
    -4-2-1-3-5-18/h1-9,12-13,
    16-17,21,29H,10-11,14-15H
    2,(H,25,27,30);
    LLCXZJGKTNDVLE-UHFFFAOYSA-N    		 c1ccc(cc1)C=CC(=O)Nc2cc(ccn2)c3ccnc(c3)N
    4CCC(CC4)O; c1ccc(cc1)/C=C/C(=O)Nc2cc(cc
    n2)c3ccnc(c3)N4CCC(CC4)O; OC1CCN(CC1)c2c
    c(ccn2)c3ccnc(NC(=O)C=Cc4ccccc4)c3; OC1C
    CN(CC1)c2cc(ccn2)c3ccnc(NC(=O)/C=C/c4ccc
    cc4)c3    		 (~{E})-~{N}-[4-[2-(4-oxidanylpiperidin-1-yl)pyridin-4-yl]pyridin-2-yl]-3-phenyl-prop-2-enamide
    13137
    A1D5A    		 2 C22 H29 Cl O6 InChI=1S/C22H29ClO6/c23-1
    5-6-5-7-17(12-15)29-14-16
    (24)10-11-19-18(20(25)13-
    21(19)26)8-3-1-2-4-9-22(2
    7)28/h1,3,5-7,10-12,16,18
    -21,24-26H,2,4,8-9,13-14H
    2,(H,27,28)/b3-1-,11-10+/
    t16-,18-,19-,20+,21-/m1/s
    1;
    VJGGHXVGBSZVMZ-QIZQQNKQSA-N    		 O[C@@H](COc1cccc(Cl)c1)\C=C\[C@H]2[C@H](
    O)C[C@H](O)[C@@H]2C\C=C/CCCC(O)=O; O[CH]
    (COc1cccc(Cl)c1)C=C[CH]2[CH](O)C[CH](O)[
    CH]2CC=CCCCC(O)=O; c1cc(cc(c1)Cl)OCC(C=C
    C2C(CC(C2CC=CCCCC(=O)O)O)O)O; c1cc(cc(c1
    )Cl)OC[C@@H](/C=C/[C@H]2[C@@H](C[C@@H]([
    C@@H]2C/C=C\CCCC(=O)O)O)O)O    		 Cloprostenol
    13138
    A1D5B    		 0 C7 H16 N2 O2 InChI=1S/C7H16N2O2/c1-11-
    7(10)6(9)4-2-3-5-8/h6H,2-
    5,8-9H2,1H3/t6-/m0/s1;
    KPNBUPJZFJCCIQ-LURJTMIESA-N    		 COC(=O)[CH](N)CCCCN; COC(=O)C(CCCCN)N; C
    OC(=O)[C@H](CCCCN)N; COC(=O)[C@@H](N)CCC
    CN    		 methyl (2~{S})-2,6-bis(azanyl)hexanoate;
    Methyl lysinate
    13139
    A1D5C    		 20 C22 H20 N4 O3 InChI=1S/C22H20N4O3/c1-13
    (27)26-8-7-15(11-26)29-20
    -4-2-3-18-21(20)16(22(28)
    25-18)9-14-5-6-17-19(10-1
    4)24-12-23-17/h2-6,9-10,1
    2,15H,7-8,11H2,1H3,(H,23,
    24)(H,25,28)/b16-9-/t15-/
    m1/s1;
    VSPYYDBQSOJOEX-AVIKPIRVSA-N    		 CC(=O)N1CC[C@H](C1)Oc2cccc3c2/C(=C/c4ccc
    5c(c4)nc[nH]5)/C(=O)N3; CC(=O)N1CCC(C1)O
    c2cccc3c2C(=Cc4ccc5c(c4)nc[nH]5)C(=O)N3;
    CC(=O)N1CC[CH](C1)Oc2cccc3NC(=O)C(=Cc4c
    cc5[nH]cnc5c4)c23; CC(=O)N1CC[C@H](C1)Oc
    2cccc3NC(=O)C(=C/c4ccc5[nH]cnc5c4)\c23    		 (3~{Z})-3-(1~{H}-benzimidazol-5-ylmethylidene)-4-[(3~{R})-1-ethanoylpyrrolidin-3-yl]oxy-1~{H}-indol-2-one
    13140
    A1D5D    		 1 C38 H49 N5 O2 InChI=1S/C38H49N5O2/c1-29
    (19-22-39)27-38(2,3)28-41
    -36(44)35(26-32-16-11-15-
    31-14-7-8-18-34(31)32)42-
    37(45)43(24-20-30-12-5-4-
    6-13-30)25-21-33-17-9-10-
    23-40-33/h4-18,23,29,35H,
    19-22,24-28,39H2,1-3H3,(H
    ,41,44)(H,42,45)/t29-,35+
    /m1/s1;
    MZKKCMXXGCRPGX-UYHPJTEGSA-N    		 CC(CCN)CC(C)(C)CNC(=O)C(Cc1cccc2c1cccc2)
    NC(=O)N(CCc3ccccc3)CCc4ccccn4; C[C@H](CC
    N)CC(C)(C)CNC(=O)[C@H](Cc1cccc2c1cccc2)N
    C(=O)N(CCc3ccccc3)CCc4ccccn4; C[C@H](CCN
    )CC(C)(C)CNC(=O)[C@H](Cc1cccc2ccccc12)NC
    (=O)N(CCc3ccccc3)CCc4ccccn4; C[CH](CCN)C
    C(C)(C)CNC(=O)[CH](Cc1cccc2ccccc12)NC(=O
    )N(CCc3ccccc3)CCc4ccccn4    		 (2~{S})-~{N}-[(4~{S})-6-azanyl-2,2,4-trimethyl-hexyl]-3-naphthalen-1-yl-2-[[2-phenylethyl(2-pyridin-2-ylethyl)carbamoyl]amino]propanamide;
    L797591
    13141
    A1D5E    		 0 C8 H15 N3 O4 InChI=1S/C8H15N3O4/c9-1-2
    -10-8(14)15-5-3-6(7(12)13
    )11-4-5/h5-6,11H,1-4,9H2,
    (H,10,14)(H,12,13)/t5-,6+
    /m1/s1;
    JPXWXGCURGFPEP-RITPCOANSA-N    		 NCCNC(=O)O[CH]1CN[CH](C1)C(O)=O; NCCNC(=
    O)O[C@H]1CN[C@@H](C1)C(O)=O; C1C(CNC1C(=
    O)O)OC(=O)NCCN; C1[C@H](CN[C@@H]1C(=O)O)
    OC(=O)NCCN    		 (2~{S},4~{R})-4-(2-azanylethylcarbamoyloxy)pyrrolidine-2-carboxylic acid;
    4-((((2-AMINOETHYL)AMINO)CARBONYL)OXY)-L-PROLINE, (4R)-
    13142
    A1D5F    		 1 C18 H22 N2 O3 InChI=1S/C18H22N2O3/c19-1
    6-7-3-14(4-8-16)13-15-5-9
    -17(10-6-15)20-18(22)23-1
    2-2-1-11-21/h3-10,21H,1-2
    ,11-13,19H2,(H,20,22);
    UWOCPQGJYMGPEI-UHFFFAOYSA-N    		 c1cc(ccc1Cc2ccc(cc2)NC(=O)OCCCCO)N; Nc1c
    cc(Cc2ccc(NC(=O)OCCCCO)cc2)cc1    		 4-oxidanylbutyl ~{N}-[4-[(4-aminophenyl)methyl]phenyl]carbamate
    13143
    A1D5H    		 5 C11 H16 N2 O3 InChI=1S/C11H16N2O3/c12-9
    -3-5-10(6-4-9)13-11(15)16
    -8-2-1-7-14/h3-6,14H,1-2,
    7-8,12H2,(H,13,15);
    UEFKPOWGEZOFJI-UHFFFAOYSA-N    		 c1cc(ccc1N)NC(=O)OCCCCO; Nc1ccc(NC(=O)OC
    CCCO)cc1    		 4-oxidanylbutyl ~{N}-(4-aminophenyl)carbamate
    13144
    A1D5I    		 1 C19 H20 Br2 N6 O4 S InChI=1S/C19H20Br2N6O4S/c
    1-2-7-26-32(28,29)27-17-1
    6(13-3-5-14(20)6-4-13)18(
    25-12-24-17)30-8-9-31-19-
    22-10-15(21)11-23-19/h3-6
    ,10-12,26H,2,7-9H2,1H3,(H
    ,24,25,27);
    JGCMEBMXRHSZKX-UHFFFAOYSA-N    		 CCCNS(=O)(=O)Nc1c(c(ncn1)OCCOc2ncc(cn2)B
    r)c3ccc(cc3)Br; CCCN[S](=O)(=O)Nc1ncnc(O
    CCOc2ncc(Br)cn2)c1c3ccc(Br)cc3    		 Macitentan
    13145
    A1D5J    		 1 C22 H22 N2 O4 InChI=1S/C22H22N2O4/c1-15
    -14-16(2)24-21(23-15)28-1
    9(20(25)26)22(27-3,17-10-
    6-4-7-11-17)18-12-8-5-9-1
    3-18/h4-14,19H,1-3H3,(H,2
    5,26)/t19-/m1/s1;
    OUJTZYPIHDYQMC-LJQANCHMSA-N    		 COC([C@H](Oc1nc(C)cc(C)n1)C(O)=O)(c2cccc
    c2)c3ccccc3; Cc1cc(nc(n1)O[C@H](C(=O)O)C
    (c2ccccc2)(c3ccccc3)OC)C; COC([CH](Oc1nc
    (C)cc(C)n1)C(O)=O)(c2ccccc2)c3ccccc3; Cc
    1cc(nc(n1)OC(C(=O)O)C(c2ccccc2)(c3ccccc3
    )OC)C    		 Ambrisentan
    13146
    A1D5K    		 1 C16 H11 Cl N2 O3 InChI=1S/C16H11ClN2O3/c17
    -11-3-1-2-9(6-11)7-14-18-
    13-8-10(16(21)22)4-5-12(1
    3)15(20)19-14/h1-6,8H,7H2
    ,(H,21,22)(H,18,19,20);
    ZKCXRRXBYVUYSJ-UHFFFAOYSA-N    		 OC(=O)c1ccc2C(=O)NC(=Nc2c1)Cc3cccc(Cl)c3
    ; c1cc(cc(c1)Cl)CC2=Nc3cc(ccc3C(=O)N2)C(
    =O)O    		 2-[(3-chlorophenyl)methyl]-4-oxidanylidene-3~{H}-quinazoline-7-carboxylic acid
    13147
    A1D5L    		 1 C19 H16 N6 O4 S InChI=1S/C19H16N6O4S/c1-1
    2-10-21-17(19(23-12)28-2)
    25-30(26,27)15-4-3-9-20-1
    6(15)13-5-7-14(8-6-13)18-
    24-22-11-29-18/h3-11H,1-2
    H3,(H,21,25);
    FJHHZXWJVIEFGJ-UHFFFAOYSA-N    		 COc1nc(C)cnc1N[S](=O)(=O)c2cccnc2c3ccc(c
    c3)c4ocnn4; Cc1cnc(c(n1)OC)NS(=O)(=O)c2c
    ccnc2c3ccc(cc3)c4nnco4    		 Zibotentan
    13148
    A1D5M    		 2 C19 H16 F2 O4 InChI=1S/C19H16F2O4/c20-1
    9(21)25-15-6-4-13(8-18(15
    )23-10-11-1-2-11)16-7-12-
    3-5-14(22)9-17(12)24-16/h
    3-9,11,19,22H,1-2,10H2;
    ZEGKNTXODOVPOI-UHFFFAOYSA-N    		 Oc1ccc2cc(oc2c1)c3ccc(OC(F)F)c(OCC4CC4)c
    3; c1cc(cc2c1cc(o2)c3ccc(c(c3)OCC4CC4)OC
    (F)F)O    		 2-[4-[bis(fluoranyl)methoxy]-3-(cyclopropylmethoxy)phenyl]-1-benzofuran-6-ol
    13149
    A1D5N    		 2 C25 H33 N3 O3 S InChI=1S/C25H33N3O3S/c1-5
    -19(6-2)28-22-10-9-17(25(
    31)26-18(12-16(3)4)14-24(
    29)30)13-21(22)27-23(28)1
    5-20-8-7-11-32-20/h7-11,1
    3,16,18-19H,5-6,12,14-15H
    2,1-4H3,(H,26,31)(H,29,30
    )/t18-/m0/s1;
    VCQKKZXFASLXAH-SFHVURJKSA-N    		 CCC(CC)n1c2ccc(cc2nc1Cc3cccs3)C(=O)NC(CC
    (C)C)CC(=O)O; CCC(CC)n1c2ccc(cc2nc1Cc3cc
    cs3)C(=O)N[C@@H](CC(C)C)CC(=O)O; CCC(CC)
    n1c(Cc2sccc2)nc3cc(ccc13)C(=O)N[CH](CC(C
    )C)CC(O)=O; CCC(CC)n1c(Cc2sccc2)nc3cc(cc
    c13)C(=O)N[C@@H](CC(C)C)CC(O)=O    		 (3~{S})-5-methyl-3-[[1-pentan-3-yl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]carbonylamino]hexanoic acid;
    CMF019
    13150
    A1D5P    		 0 C9 H11 N O4 InChI=1S/C9H11NO4/c10-7(9
    (13)14)8(12)5-1-3-6(11)4-
    2-5/h1-4,7-8,11-12H,10H2,
    (H,13,14)/t7-,8+/m1/s1;
    RKCRKDKQUDBXAU-SFYZADRCSA-N    		 c1cc(ccc1[C@@H]([C@H](C(=O)O)N)O)O; N[C@
    H]([C@@H](O)c1ccc(O)cc1)C(O)=O; c1cc(ccc
    1C(C(C(=O)O)N)O)O; N[CH]([CH](O)c1ccc(O)
    cc1)C(O)=O    		 (2~{R},3~{S})-2-azanyl-3-(4-hydroxyphenyl)-3-oxidanyl-propanoic acid;
    (betaS)-beta-hydroxy-D-tyrosine
    13151
    A1D5Q    		 3 C43 H81 O13 P InChI=1S/C43H81O13P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    2-24-26-28-30-32-37(45)55
    -35(34-54-57(51,52)56-43-
    41(49)39(47)38(46)40(48)4
    2(43)50)33-53-36(44)31-29
    -27-25-23-21-19-16-14-12-
    10-8-6-4-2/h17-18,35,38-4
    3,46-50H,3-16,19-34H2,1-2
    H3,(H,51,52)/b18-17-/t35-
    ,38-,39-,40-,41+,42+,43+/
    m1/s1;
    PDLAMJKMOKWLAJ-NVPRYMSESA-N    		 CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC
    1[C@H]([C@@H](C([C@H]([C@@H]1O)O)O)O)O)O
    C(=O)CCCCCCC/C=C\CCCCCCCC; CCCCCCCCCCCCC
    CCC(=O)OC[C@H](CO[P](O)(=O)O[C@H]1[C@@H]
    (O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O)OC
    (=O)CCCCCCC\C=C/CCCCCCCC; CCCCCCCCCCCCCC
    CC(=O)OCC(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O
    )O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCCCCCC
    CCCCC(=O)OC[CH](CO[P](O)(=O)O[CH]1[CH](O
    )[CH](O)[CH](O)[CH](O)[CH]1O)OC(=O)CCCCC
    CCC=CCCCCCCCC    		 [(2~{R})-1-hexadecanoyloxy-3-[oxidanyl-[(2~{S},3~{R},5~{R},6~{S})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propan-2-yl] (~{Z})-octadec-9-enoate
    13152
    A1D5S    		 1 C28 H32 F2 N2 O InChI=1S/C28H32F2N2O/c29-
    26-12-8-24(9-13-26)28(25-
    10-14-27(30)15-11-25)33-2
    2-21-32-19-17-31(18-20-32
    )16-4-7-23-5-2-1-3-6-23/h
    1-3,5-6,8-15,28H,4,7,16-2
    2H2;
    NAUWTFJOPJWYOT-UHFFFAOYSA-N    		 c1ccc(cc1)CCCN2CCN(CC2)CCOC(c3ccc(cc3)F)
    c4ccc(cc4)F; Fc1ccc(cc1)C(OCCN2CCN(CCCc3
    ccccc3)CC2)c4ccc(F)cc4    		 Vanoxerine;
    Vanoxerine
    13153
    A1D5U    		 1 C14 H19 N O2 InChI=1S/C14H19NO2/c1-17-
    14(16)13(11-7-3-2-4-8-11)
    12-9-5-6-10-15-12/h2-4,7-
    8,12-13,15H,5-6,9-10H2,1H
    3/t12-,13-/m1/s1;
    DUGOZIWVEXMGBE-CHWSQXEVSA-N    		 COC(=O)[CH]([CH]1CCCCN1)c2ccccc2; COC(=O
    )[C@@H]([C@H]1CCCCN1)c2ccccc2; COC(=O)[C
    @H](c1ccccc1)[C@H]2CCCCN2; COC(=O)C(c1cc
    ccc1)C2CCCCN2    		 Dexmethylphenidate;
    Dexmethylphenidate
    13154
    A1D5V    		 2 C34 H59 N O15 InChI=1S/C34H59NO15/c1-5-
    6-9-20(3)32(50-31(44)17-2
    3(34(47)48)15-29(41)42)27
    (49-30(43)16-22(33(45)46)
    14-28(39)40)13-19(2)12-24
    (36)10-7-8-11-25(37)18-26
    (38)21(4)35/h19-27,32,36-
    38H,5-18,35H2,1-4H3,(H,39
    ,40)(H,41,42)(H,45,46)(H,
    47,48)/t19-,20+,21-,22+,2
    3+,24+,25+,26-,27-,32+/m0
    /s1;
    UVBUBMSSQKOIBE-DSLOAKGESA-N    		 CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@
    H](CCCC[C@H](C[C@@H]([C@H](C)N)O)O)O)OC(
    =O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](
    CC(=O)O)C(=O)O; CCCC[C@@H](C)[C@@H](OC(=
    O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C[C@@H](C
    )C[C@H](O)CCCC[C@@H](O)C[C@H](O)[C@H](C)
    N)OC(=O)C[C@@H](CC(O)=O)C(O)=O; CCCC[CH]
    (C)[CH](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH](
    C[CH](C)C[CH](O)CCCC[CH](O)C[CH](O)[CH](
    C)N)OC(=O)C[CH](CC(O)=O)C(O)=O; CCCCC(C)
    C(C(CC(C)CC(CCCCC(CC(C(C)N)O)O)O)OC(=O)C
    C(CC(=O)O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O    		 (2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-19-azanyl-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid;
    Fumonisin b1;
    Macrofusine
    13155
    A1D5X    		 1 C25 H27 N7 O4 InChI=1S/C25H27N7O4/c1-25
    (2,3)36-24(35)32-10-8-31(
    9-11-32)20-7-6-18-19(30-2
    0)15-28-21(22(18)33)23(34
    )29-14-16-4-5-17(12-26)27
    -13-16/h4-7,13,15,33H,8-1
    1,14H2,1-3H3,(H,29,34);
    VXVKDBNSYJRFIQ-UHFFFAOYSA-N    		 CC(C)(C)OC(=O)N1CCN(CC1)c2ccc3c(n2)cnc(c
    3O)C(=O)NCc4ccc(nc4)C#N; CC(C)(C)OC(=O)N
    1CCN(CC1)c2ccc3c(O)c(ncc3n2)C(=O)NCc4ccc
    (nc4)C#N    		 ~{tert}-butyl 4-[6-[(6-cyanopyridin-3-yl)methylcarbamoyl]-5-oxidanyl-1,7-naphthyridin-2-yl]piperazine-1-carboxylate
    13156
    A1D5Y    		 1 C19 H24 N2 O S InChI=1S/C19H24N2OS/c1-14
    (22)15-9-10-19-17(13-15)2
    1(12-6-11-20(2)3)16-7-4-5
    -8-18(16)23-19/h4-5,7-10,
    13-14,22H,6,11-12H2,1-3H3
    /t14-/m0/s1;
    ZIJWCRNUEBJMSQ-AWEZNQCLSA-N    		 C[C@@H](c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C
    )O; C[C@H](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c
    2c1; C[CH](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c
    2c1; CC(c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C
    )O    		 (1~{S})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol
    13157
    A1D5Z    		 1 C19 H24 N2 O S InChI=1S/C19H24N2OS/c1-14
    (22)15-9-10-19-17(13-15)2
    1(12-6-11-20(2)3)16-7-4-5
    -8-18(16)23-19/h4-5,7-10,
    13-14,22H,6,11-12H2,1-3H3
    /t14-/m1/s1;
    ZIJWCRNUEBJMSQ-CQSZACIVSA-N    		 C[CH](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1;
    C[C@@H](O)c1ccc2Sc3ccccc3N(CCCN(C)C)c2c1
    ; CC(c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C)O;
    C[C@H](c1ccc2c(c1)N(c3ccccc3S2)CCCN(C)C
    )O    		 (1~{R})-1-[10-[3-(dimethylamino)propyl]phenothiazin-2-yl]ethanol
    13158
    A1D64    		 0 C9 H12 N2 O2 S InChI=1S/C9H12N2O2S/c10-6
    -1-3-7(4-2-6)14-5-8(11)9(
    12)13/h1-4,8H,5,10-11H2,(
    H,12,13)/t8-/m0/s1;
    MKNUDZLYGPHPRY-QMMMGPOBSA-N    		 N[C@@H](CSc1ccc(N)cc1)C(O)=O; c1cc(ccc1N
    )SCC(C(=O)O)N; c1cc(ccc1N)SC[C@@H](C(=O)
    O)N; N[CH](CSc1ccc(N)cc1)C(O)=O    		 (2~{R})-3-(4-aminophenyl)sulfanyl-2-azanyl-propanoic acid;
    S-(4-aminophenyl)cysteine
    13159
    A1D67    		 1 C6 H11 N3 S InChI=1S/C6H11N3S/c1-4-5(
    2-3-7)10-6(8)9-4/h2-3,7H2
    ,1H3,(H2,8,9);
    LHVRFUVVRXGZPV-UHFFFAOYSA-N    		 Cc1c(sc(n1)N)CCN; Cc1nc(N)sc1CCN 5-(2-azanylethyl)-4-methyl-1,3-thiazol-2-amine;
    Amthamine
    13160
    A1D68    		 3 C14 H12 Cl N3 O S InChI=1S/C14H12ClN3OS/c1-
    18(9-3-5-10(19-2)6-4-9)12
    -11-7-8-20-13(11)17-14(15
    )16-12/h3-8H,1-2H3;
    MKRYUWBRVWYRBJ-UHFFFAOYSA-N    		 COc1ccc(cc1)N(C)c2nc(Cl)nc3sccc23; CN(c1
    ccc(cc1)OC)c2c3ccsc3nc(n2)Cl    		 2-chloranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-thieno[2,3-d]pyrimidin-4-amine
    13161
    A1D69    		 2 C14 H12 Cl N3 O S InChI=1S/C14H12ClN3OS/c1-
    18(9-3-5-10(19-2)6-4-9)13
    -12-11(7-8-20-12)16-14(15
    )17-13/h3-8H,1-2H3;
    HORXFYJUOOLKSX-UHFFFAOYSA-N    		 CN(c1ccc(cc1)OC)c2c3c(ccs3)nc(n2)Cl; COc
    1ccc(cc1)N(C)c2nc(Cl)nc3ccsc23    		 2-chloranyl-~{N}-(4-methoxyphenyl)-~{N}-methyl-thieno[3,2-d]pyrimidin-4-amine
    13162
    A1D6G    		 0 C50 H72 N4 O15 InChI=1S/C50H72N4O15/c1-1
    3-37-50(8)42(52-48(62)69-
    50)29(4)38(55)27(2)25-49(
    7,63-12)43(68-46-40(57)36
    (53(9)10)23-28(3)65-46)30
    (5)41(31(6)45(60)66-37)67
    -47(61)51-20-16-22-64-21-
    15-14-17-32-18-19-33-35(2
    4-32)54(11)26-34(39(33)56
    )44(58)59/h18-19,24,26-31
    ,36-37,40-43,46,57H,13,15
    -16,20-23,25H2,1-12H3,(H,
    51,61)(H,52,62)(H,58,59)/
    t27-,28-,29+,30+,31-,36+,
    37-,40-,41+,42-,43-,46+,4
    9-,50-/m1/s1;
    RMPFIFXYVGYBFO-AUSRKKLMSA-N    		 CC[CH]1OC(=O)[CH](C)[CH](OC(=O)NCCCOCCC#
    Cc2ccc3C(=O)C(=CN(C)c3c2)C(O)=O)[CH](C)[
    CH](O[CH]4O[CH](C)C[CH]([CH]4O)N(C)C)[C]
    (C)(C[CH](C)C(=O)[CH](C)[CH]5NC(=O)O[C]1
    5C)OC; CCC1C2(C(C(C(=O)C(CC(C(C(C(C(C(=O
    )O1)C)OC(=O)NCCCOCCC#Cc3ccc4c(c3)N(C=C(C
    4=O)C(=O)O)C)C)OC5C(C(CC(O5)C)N(C)C)O)(C
    )OC)C)C)NC(=O)O2)C; CC[C@H]1OC(=O)[C@H](
    C)[C@@H](OC(=O)NCCCOCCC#Cc2ccc3C(=O)C(=C
    N(C)c3c2)C(O)=O)[C@H](C)[C@@H](O[C@@H]4O
    [C@H](C)C[C@@H]([C@H]4O)N(C)C)[C@@](C)(C
    [C@@H](C)C(=O)[C@H](C)[C@H]5NC(=O)O[C@]1
    5C)OC; CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O
    )[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H]
    (C(=O)O1)C)OC(=O)NCCCOCCC#Cc3ccc4c(c3)N(
    C=C(C4=O)C(=O)O)C)C)O[C@H]5[C@@H]([C@H](
    C[C@H](O5)C)N(C)C)O)(C)OC)C)C)NC(=O)O2)C    		 7-[4-[3-[[(1~{S},2~{R},5~{R},6~{S},7~{S},8~{R},9~{R},11~{R},13~{R},14~{R})-8-[(2~{S},3~{R},4~{S},6~{R})-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-2-ethyl-9-methoxy-1,5,7,9,11,13-hexamethyl-4,12,16-tris(oxidanylidene)-3,17-dioxa-15-azabicyclo[12.3.0]heptadecan-6-yl]oxycarbonylamino]propoxy]but-1-ynyl]-1-methyl-4-oxidanylidene-quinoline-3-carboxylic acid;
    MCX-190
    13163
    A1D6I    		 2 C22 H18 F N7 InChI=1S/C22H18FN7/c1-14-
    5-4-8-18(27-14)22-21(15-9
    -10-20-25-13-26-30(20)12-
    15)28-19(29-22)11-24-17-7
    -3-2-6-16(17)23/h2-10,12-
    13,24H,11H2,1H3,(H,28,29);
    FJCDSQATIJKQKA-UHFFFAOYSA-N    		 Cc1cccc(n1)c2c(nc([nH]2)CNc3ccccc3F)c4cc
    c5ncnn5c4; Cc1cccc(n1)c2[nH]c(CNc3ccccc3
    F)nc2c4ccc5ncnn5c4    		 Vactosertib
    13164
    A1D6J    		 1 C25 H27 N5 O2 InChI=1S/C25H27N5O2/c1-16
    -13-21(28-29(3)25(16)31)2
    4-27-22-15-26-20(19-9-11-
    32-12-10-19)14-23(22)30(2
    4)17(2)18-7-5-4-6-8-18/h4
    -8,13-15,17,19H,9-12H2,1-
    3H3/t17-/m0/s1;
    QNFGQQDKBYVNAS-KRWDZBQOSA-N    		 CC1=CC(=NN(C1=O)C)c2nc3cnc(cc3n2[C@@H](C
    )c4ccccc4)C5CCOCC5; C[CH](n1c2cc(ncc2nc1
    C3=NN(C)C(=O)C(=C3)C)C4CCOCC4)c5ccccc5;
    C[C@H](n1c2cc(ncc2nc1C3=NN(C)C(=O)C(=C3)
    C)C4CCOCC4)c5ccccc5; CC1=CC(=NN(C1=O)C)c
    2nc3cnc(cc3n2C(C)c4ccccc4)C5CCOCC5    		 2,4-dimethyl-6-[6-(oxan-4-yl)-1-[(1~{S})-1-phenylethyl]imidazo[4,5-c]pyridin-2-yl]pyridazin-3-one;
    BRD4 Inhibitor-10
    13165
    A1D6K    		 4 C19 H18 Cl N3 O4 InChI=1S/C19H18ClN3O4/c1-
    25-19(24)23(26-2)17-6-4-3
    -5-14(17)13-27-18-11-12-2
    2(21-18)16-9-7-15(20)8-10
    -16/h3-12H,13H2,1-2H3;
    HZRSNVGNWUDEFX-UHFFFAOYSA-N    		 COC(=O)N(c1ccccc1COc2ccn(n2)c3ccc(cc3)Cl
    )OC; CON(C(=O)OC)c1ccccc1COc2ccn(n2)c3cc
    c(Cl)cc3    		 methyl ~{N}-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-~{N}-methoxy-carbamate;
    Pyraclostrobin
    13166
    A1D6O    		 6 C19 H19 N5 O S2 InChI=1S/C19H19N5OS2/c1-1
    1-8-13(3)17-16(9-11)27-18
    (20-17)26-10-14-12(2)6-5-
    7-15(14)24-19(25)23(4)21-
    22-24/h5-9H,10H2,1-4H3;
    DOMQTPYVMPYYFB-UHFFFAOYSA-N    		 CN1N=NN(C1=O)c2cccc(C)c2CSc3sc4cc(C)cc(C
    )c4n3; Cc1cccc(c1CSc2nc3c(cc(cc3s2)C)C)N
    4C(=O)N(N=N4)C    		 1-[2-[(4,6-dimethyl-1,3-benzothiazol-2-yl)sulfanylmethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one
    13167
    A1D6P    		 6 C19 H17 Cl N6 O2 InChI=1S/C19H17ClN6O2/c1-
    13-4-3-5-17(26-19(27)24(2
    )22-23-26)16(13)12-28-18-
    10-11-25(21-18)15-8-6-14(
    20)7-9-15/h3-11H,12H2,1-2
    H3;
    XUQQRGKFXLAPNV-UHFFFAOYSA-N    		 CN1N=NN(C1=O)c2cccc(C)c2COc3ccn(n3)c4ccc
    (Cl)cc4; Cc1cccc(c1COc2ccn(n2)c3ccc(cc3)
    Cl)N4C(=O)N(N=N4)C    		 1-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]-3-methyl-phenyl]-4-methyl-1,2,3,4-tetrazol-5-one;
    Metyltetraprole
    13168
    A1D6Q    		 2 C30 H18 O10 InChI=1S/C30H18O10/c31-15
    -4-1-13(2-5-15)24-12-23(3
    8)29-21(36)10-20(35)27(30
    (29)40-24)17-7-14(3-6-18(
    17)33)25-11-22(37)28-19(3
    4)8-16(32)9-26(28)39-25/h
    1-12,31-36H;
    YUSWMAULDXZHPY-UHFFFAOYSA-N    		 Oc1ccc(cc1)C2=CC(=O)c3c(O)cc(O)c(c3O2)c4
    cc(ccc4O)C5=CC(=O)c6c(O)cc(O)cc6O5; c1cc
    (ccc1C2=CC(=O)c3c(cc(c(c3O2)c4cc(ccc4O)C
    5=CC(=O)c6c(cc(cc6O5)O)O)O)O)O    		 8-[5-[5,7-bis(oxidanyl)-4-oxidanylidene-chromen-2-yl]-2-oxidanyl-phenyl]-2-(4-hydroxyphenyl)-5,7-bis(oxidanyl)chromen-4-one;
    Amentoflavone
    13169
    A1D6T    		 2 C29 H32 F2 N2 O2 InChI=1S/C29H32F2N2O2/c1-
    19(2)29(34)32-23-7-4-20(3
    )26(16-23)22-12-14-33(15-
    13-22)18-21-5-8-24(9-6-21
    )35-25-10-11-27(30)28(31)
    17-25/h4-11,16-17,19,22H,
    12-15,18H2,1-3H3,(H,32,34
    );
    VMLZFUVIKCGATC-UHFFFAOYSA-N    		 Cc1ccc(cc1C2CCN(CC2)Cc3ccc(cc3)Oc4ccc(c(
    c4)F)F)NC(=O)C(C)C; CC(C)C(=O)Nc1ccc(C)c
    (c1)C2CCN(CC2)Cc3ccc(Oc4ccc(F)c(F)c4)cc3    		 ~{N}-[3-[1-[[4-[3,4-bis(fluoranyl)phenoxy]phenyl]methyl]piperidin-4-yl]-4-methyl-phenyl]-2-methyl-propanamide;
    SNAP-94847
    13170
    A1D6Y    		 1 C10 H10 O4 InChI=1S/C10H10O4/c1-2-14
    -10(13)8-6-4-3-5-7(8)9(11
    )12/h3-6H,2H2,1H3,(H,11,1
    2);
    YWWHKOHZGJFMIE-UHFFFAOYSA-N    		 CCOC(=O)c1ccccc1C(O)=O; CCOC(=O)c1ccccc1
    C(=O)O    		 2-ethoxycarbonylbenzoic acid;
    monoethyl phthalate
    13171
    A1D73    		 3 C8 H6 Br N3 InChI=1S/C8H6BrN3/c9-7-5-
    11-12-8(7)6-1-3-10-4-2-6/
    h1-5H,(H,11,12);
    LKKNQJJSEMQTHQ-UHFFFAOYSA-N    		 c1cnccc1c2c(c[nH]n2)Br; Brc1c[nH]nc1c2cc
    ncc2    		 4-(4-bromanyl-1~{H}-pyrazol-3-yl)pyridine
    13172
    A1D74    		 2 C60 H109 N O16 InChI=1S/C60H109NO16/c1-6
    -8-10-11-12-13-14-15-16-1
    7-18-19-20-21-22-23-24-25
    -26-27-28-29-30-36-53(65)
    61-46(5)51(64)43-50(63)35
    -32-31-34-49(62)37-44(3)3
    8-52(76-56(70)41-47(59(72
    )73)39-54(66)67)58(45(4)3
    3-9-7-2)77-57(71)42-48(60
    (74)75)40-55(68)69/h44-52
    ,58,62-64H,6-43H2,1-5H3,(
    H,61,65)(H,66,67)(H,68,69
    )(H,72,73)(H,74,75)/t44-,
    45+,46-,47+,48+,49+,50+,5
    1-,52-,58+/m0/s1;
    SQAICXZBHATPGC-QYGMVJDMSA-N    		 CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(C)C(CC(
    CCCCC(CC(C)CC(C(C(C)CCCC)OC(=O)CC(CC(=O)
    O)C(=O)O)OC(=O)CC(CC(=O)O)C(=O)O)O)O)O;
    CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)
    [C@@H](O)C[C@H](O)CCCC[C@@H](O)C[C@H](C)
    C[C@H](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H
    ](OC(=O)C[C@@H](CC(O)=O)C(O)=O)[C@H](C)C
    CCC; CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[CH]
    (C)[CH](O)C[CH](O)CCCC[CH](O)C[CH](C)C[C
    H](OC(=O)C[CH](CC(O)=O)C(O)=O)[CH](OC(=O
    )C[CH](CC(O)=O)C(O)=O)[CH](C)CCCC; CCCCC
    CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](C)[C@H]
    (C[C@@H](CCCC[C@H](C[C@H](C)C[C@@H]([C@@
    H]([C@H](C)CCCC)OC(=O)C[C@@H](CC(=O)O)C(
    =O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)O)O)O    		 (2~{R})-2-[2-[(5~{R},6~{R},7~{S},9~{S},11~{R},16~{R},18~{S},19~{S})-6-[(3~{R})-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-19-(hexacosanoylamino)-5,9-dimethyl-11,16,18-tris(oxidanyl)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic acid
    13173
    A1D78    		 1 C43 H70 N2 O9 InChI=1S/C43H70N2O9/c1-38
    (2)30-8-13-43(7)35(41(30,
    5)12-9-31(38)54-36-34(50)
    33(49)32(48)29(23-46)53-3
    6)28(47)20-26-27-21-39(3,
    14-15-40(27,4)16-17-42(26
    ,43)6)24-45-37(51)44-22-2
    5-10-18-52-19-11-25/h20,2
    5,27,29-36,46,48-50H,8-19
    ,21-24H2,1-7H3,(H2,44,45,
    51)/t27-,29-,30+,31+,32-,
    33+,34+,35-,36-,39+,40-,4
    1+,42-,43-/m1/s1;
    KTKHYIGPRVWPJO-JCYQZLALSA-N    		 CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)CO)O)O
    )O)C)C(=O)C=C5C3(CCC6(C5CC(CC6)(C)CNC(=O
    )NCC7CCOCC7)C)C)C)C; C[C]1(CC[C]2(C)CC[C
    ]3(C)C(=CC(=O)[CH]4[C]5(C)CC[CH](O[CH]6O
    [CH](CO)[CH](O)[CH](O)[CH]6O)C(C)(C)[CH]
    5CC[C]34C)[CH]2C1)CNC(=O)NCC7CCOCC7; C[C
    @@]1(CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]
    4[C@@]5(C)CC[C@H](O[C@H]6O[C@H](CO)[C@@H
    ](O)[C@H](O)[C@@H]6O)C(C)(C)[C@@H]5CC[C@
    @]34C)[C@H]2C1)CNC(=O)NCC7CCOCC7; C[C@]1
    2CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC
    [C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(
    C)C)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)
    CO)O)O)O)C)(C)CNC(=O)NCC7CCOCC7    		 1-[[(2~{S},4~{a}~{S},6~{a}~{R},6~{a}~{S},6~{b}~{R},8~{a}~{R},10~{S},12~{a}~{S},14~{b}~{S})-10-[(2~{S},3~{S},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-2,4~{a},6~{a},6~{b},9,9,12~{a}-heptamethyl-13-oxidanylidene-3,4,5,6,6~{a},7,8,8~{a},10,11,12,14~{b}-dodecahydro-1~{H}-picen-2-yl]methyl]-3-(oxan-4-ylmethyl)urea
    13174
    A1D79    		 1 C23 H22 Cl2 N2 O4 S2 InChI=1S/C23H22Cl2N2O4S2/
    c1-23(2,29)14-11-19(32-12
    -14)33(30,31)27-22(28)26-
    21-15-6-3-5-13(15)9-10-17
    (21)16-7-4-8-18(24)20(16)
    25/h4,7-12,29H,3,5-6H2,1-
    2H3,(H2,26,27,28);
    SZXAJFHUVSPWPP-UHFFFAOYSA-N    		 CC(C)(c1cc(sc1)S(=O)(=O)NC(=O)Nc2c(ccc3c
    2CCC3)c4cccc(c4Cl)Cl)O; CC(C)(O)c1csc(c1
    )[S](=O)(=O)NC(=O)Nc2c3CCCc3ccc2c4cccc(C
    l)c4Cl    		 1-[5-[2,3-bis(chloranyl)phenyl]-2,3-dihydro-1~{H}-inden-4-yl]-3-[4-(2-oxidanylpropan-2-yl)thiophen-2-yl]sulfonyl-urea
    13175
    A1D7A    		 3 C15 H11 Cl N4 O2 S InChI=1S/C15H11ClN4O2S/c1
    -22-8-2-3-11-10(6-8)17-12
    (21)7-20(11)14-13-9(4-5-2
    3-13)18-15(16)19-14/h2-6H
    ,7H2,1H3,(H,17,21);
    IMWRGLVTHDEING-UHFFFAOYSA-N    		 COc1ccc2N(CC(=O)Nc2c1)c3nc(Cl)nc4ccsc34;
    COc1ccc2c(c1)NC(=O)CN2c3c4c(ccs4)nc(n3)
    Cl    		 4-(2-chloranylthieno[3,2-d]pyrimidin-4-yl)-7-methoxy-1,3-dihydroquinoxalin-2-one
    13176
    A1D7R    		 3 C16 H20 N2 O2 InChI=1S/C16H20N2O2/c1-10
    (2)3-4-11-5-6-13-12(8-14(
    17)16(19)20)9-18-15(13)7-
    11/h3,5-7,9,14,18H,4,8,17
    H2,1-2H3,(H,19,20)/t14-/m
    0/s1;
    XPUOGJPNKWDYTE-AWEZNQCLSA-N    		 CC(=CCc1ccc2c(c1)[nH]cc2C[C@@H](C(=O)O)N
    )C; CC(C)=CCc1ccc2c(C[C@H](N)C(O)=O)c[nH
    ]c2c1; CC(C)=CCc1ccc2c(C[CH](N)C(O)=O)c[
    nH]c2c1; CC(=CCc1ccc2c(c1)[nH]cc2CC(C(=O
    )O)N)C    		 (2~{S})-2-azanyl-3-[6-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]propanoic acid;
    6-dimethylallyl-L-tryptophan
    13177
    A1D7V    		 1 C15 H18 N2 O InChI=1S/C15H18N2O/c1-11(
    2)3-4-12-5-6-14-13(7-8-17
    -18)10-16-15(14)9-12/h3,5
    -6,8-10,16,18H,4,7H2,1-2H
    3/b17-8-;
    DBTCDTYONKJKNS-IUXPMGMMSA-N    		 CC(C)=CCc1ccc2c(C\C=N/O)c[nH]c2c1; CC(=C
    Cc1ccc2c(c1)[nH]cc2CC=NO)C; CC(=CCc1ccc2
    c(c1)[nH]cc2C/C=N\O)C; CC(C)=CCc1ccc2c(C
    C=NO)c[nH]c2c1    		 (~{N}~{Z})-~{N}-[2-[6-(3-methylbut-2-enyl)-1~{H}-indol-3-yl]ethylidene]hydroxylamine
    13178
    A1D7Y    		 1 C8 H10 O3 InChI=1S/C8H10O3/c1-5-3-6
    (9)4-7(11-2)8(5)10/h3-4,9
    -10H,1-2H3;
    RNDWEMBYMPZABZ-UHFFFAOYSA-N    		 COc1cc(O)cc(C)c1O; Cc1cc(cc(c1O)OC)O 2-methoxy-6-methyl-benzene-1,4-diol;
    62AA03E1HR
    13179
    A1D7Z    		 1 C9 H12 O2 InChI=1S/C9H12O2/c1-5-4-8
    (10)6(2)7(3)9(5)11/h4,10-
    11H,1-3H3;
    AUFZRCJENRSRLY-UHFFFAOYSA-N    		 Cc1cc(O)c(C)c(C)c1O; Cc1cc(c(c(c1O)C)C)O 2,3,5-trimethylbenzene-1,4-diol;
    Trimethylhydroquinone
    13180
    A1D82    		 1 C24 H26 N4 O3 InChI=1S/C24H26N4O3/c1-14
    -3-4-20(29)15(2)22(14)18-
    11-17(12-19(23(18)25)24(2
    6)30)16-5-6-27-21(13-16)2
    8-7-9-31-10-8-28/h3-6,11-
    13,29H,7-10,25H2,1-2H3,(H
    2,26,30);
    YNPXBUGWZQVVNF-UHFFFAOYSA-N    		 Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccnc(c3)
    N4CCOCC4)C)O; Cc1ccc(O)c(C)c1c2cc(cc(C(N
    )=O)c2N)c3ccnc(c3)N4CCOCC4    		 2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-(2-morpholin-4-ylpyridin-4-yl)benzamide
    13181
    A1D83    		 1 C20 H19 N3 O2 InChI=1S/C20H19N3O2/c1-11
    -3-4-17(24)12(2)18(11)15-
    9-14(13-5-7-23-8-6-13)10-
    16(19(15)21)20(22)25/h3-1
    0,24H,21H2,1-2H3,(H2,22,2
    5);
    WMCIJTOVEOXHKF-UHFFFAOYSA-N    		 Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc
    c3; Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccnc
    c3)C)O    		 2-azanyl-3-(2,6-dimethyl-3-oxidanyl-phenyl)-5-pyridin-4-yl-benzamide
    13182
    A1D84    		 1 C24 H27 N5 O2 InChI=1S/C24H27N5O2/c1-13
    -3-4-20(30)14(2)22(13)18-
    9-16(10-19(23(18)26)24(27
    )31)15-5-7-28-21(11-15)29
    -8-6-17(25)12-29/h3-5,7,9
    -11,17,30H,6,8,12,25-26H2
    ,1-2H3,(H2,27,31)/t17-/m1
    /s1;
    OVPMEUICXCKOJF-QGZVFWFLSA-N    		 Cc1ccc(c(c1c2cc(cc(c2N)C(=O)N)c3ccnc(c3)
    N4CCC(C4)N)C)O; Cc1ccc(O)c(C)c1c2cc(cc(C
    (N)=O)c2N)c3ccnc(c3)N4CC[CH](N)C4; Cc1cc
    c(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc(c3)N
    4CC[C@@H](N)C4; Cc1ccc(c(c1c2cc(cc(c2N)C
    (=O)N)c3ccnc(c3)N4CC[C@H](C4)N)C)O    		 2-azanyl-5-[2-[(3~{R})-3-azanylpyrrolidin-1-yl]pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide
    13183
    A1D85    		 1 C25 H29 N5 O2 InChI=1S/C25H29N5O2/c1-15
    -4-5-21(31)16(2)23(15)19-
    12-18(13-20(24(19)26)25(2
    7)32)17-6-8-29-22(14-17)3
    0-10-3-7-28-9-11-30/h4-6,
    8,12-14,28,31H,3,7,9-11,2
    6H2,1-2H3,(H2,27,32);
    CKVRYWYZRXYQOU-UHFFFAOYSA-N    		 Cc1ccc(O)c(C)c1c2cc(cc(C(N)=O)c2N)c3ccnc
    (c3)N4CCCNCC4; Cc1ccc(c(c1c2cc(cc(c2N)C(
    =O)N)c3ccnc(c3)N4CCCNCC4)C)O    		 2-azanyl-5-[2-(1,4-diazepan-1-yl)pyridin-4-yl]-3-(2,6-dimethyl-3-oxidanyl-phenyl)benzamide
    13184
    A1D8A    		 4 C15 H24 N5 O17 P3 InChI=1S/C15H24N5O17P3/c1
    6-12-7-13(18-3-17-12)20(4
    -19-7)14-11(9(22)6(34-14)
    2-33-40(30,31)37-39(27,28
    )29)36-15-10(23)8(21)5(35
    -15)1-32-38(24,25)26/h3-6
    ,8-11,14-15,21-23H,1-2H2,
    (H,30,31)(H2,16,17,18)(H2
    ,24,25,26)(H2,27,28,29)/t
    5-,6-,8-,9-,10-,11-,14-,1
    5+/m1/s1;
    GOABUQLPPRUQSR-ZQSHOCFMSA-N    		 c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C
    @H](O3)COP(=O)(O)OP(=O)(O)O)O)O[C@H]4[C@
    @H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)N; N
    c1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O
    )O[P](O)(O)=O)[C@@H](O)[C@H]3O[C@@H]4O[C
    @H](CO[P](O)(O)=O)[C@@H](O)[C@H]4O; c1nc
    (c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O
    )(O)O)O)OC4C(C(C(O4)COP(=O)(O)O)O)O)N; N
    c1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[
    P](O)(O)=O)[CH](O)[CH]3O[CH]4O[CH](CO[P]
    (O)(O)=O)[CH](O)[CH]4O    		 [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-[(2S,3R,4S,5R)-3,4-bis(oxidanyl)-5-(phosphonooxymethyl)oxolan-2-yl]oxy-3-oxidanyl-oxolan-2-yl]methyl phosphono hydrogen phosphate
    13185
    A1D8E    		 10 C20 H13 F6 N3 O2 S InChI=1S/C20H13F6N3O2S/c1
    -18(10-28,11-31-16-8-12(9
    -27)2-7-15(16)19(21,22)23
    )29-17(30)13-3-5-14(6-4-1
    3)32-20(24,25)26/h2-8H,11
    H2,1H3,(H,29,30)/t18-/m0/
    s1;
    WTERNLDOAPYGJD-SFHVURJKSA-N    		 C[C](COc1cc(ccc1C(F)(F)F)C#N)(NC(=O)c2cc
    c(SC(F)(F)F)cc2)C#N; C[C@](COc1cc(ccc1C(
    F)(F)F)C#N)(NC(=O)c2ccc(SC(F)(F)F)cc2)C#
    N; CC(COc1cc(ccc1C(F)(F)F)C#N)(C#N)NC(=O
    )c2ccc(cc2)SC(F)(F)F; C[C@@](COc1cc(ccc1
    C(F)(F)F)C#N)(C#N)NC(=O)c2ccc(cc2)SC(F)(
    F)F    		 ~{N}-[(2~{S})-2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)benzamide;
    monepantel
    13186
    A1D8I    		 3 C17 H16 N4 S InChI=1S/C17H16N4S/c1-11-
    18-14-7-9-22-16(14)17(19-
    11)21(3)13-4-5-15-12(10-1
    3)6-8-20(15)2/h4-10H,1-3H
    3;
    WTDOSEGYWYJIAO-UHFFFAOYSA-N    		 Cc1nc2ccsc2c(n1)N(C)c3ccc4c(c3)ccn4C; Cn
    1ccc2cc(ccc12)N(C)c3nc(C)nc4ccsc34    		 ~{N},2-dimethyl-~{N}-(1-methylindol-5-yl)thieno[3,2-d]pyrimidin-4-amine
    13187
    A1D8M    		 1 C25 H26 F N3 O5 InChI=1S/C25H26FN3O5/c1-3
    -21(33-18-9-6-16(7-10-18)
    22(31)15-4-5-15)25-28-23(
    29-34-25)17-8-11-19(20(26
    )12-17)24(32)27-14(2)13-3
    0/h6-12,14-15,21,30H,3-5,
    13H2,1-2H3,(H,27,32)/t14-
    ,21-/m1/s1;
    LRXRIKVDAVVQCP-SPLOXXLWSA-N    		 CC[C@@H](Oc1ccc(cc1)C(=O)C2CC2)c3onc(n3)
    c4ccc(C(=O)N[C@H](C)CO)c(F)c4; CCC(c1nc(
    no1)c2ccc(c(c2)F)C(=O)NC(C)CO)Oc3ccc(cc3
    )C(=O)C4CC4; CC[C@H](c1nc(no1)c2ccc(c(c2
    )F)C(=O)N[C@H](C)CO)Oc3ccc(cc3)C(=O)C4CC
    4; CC[CH](Oc1ccc(cc1)C(=O)C2CC2)c3onc(n3
    )c4ccc(C(=O)N[CH](C)CO)c(F)c4    		 4-[5-[(1~{R})-1-(4-cyclopropylcarbonylphenoxy)propyl]-1,2,4-oxadiazol-3-yl]-2-fluoranyl-~{N}-[(2~{R})-1-oxidanylpropan-2-yl]benzamide;
    Firuglipel
    13188
    A1D8N    		 2 C17 H14 O5 InChI=1S/C17H14O5/c1-20-1
    4-6-3-10(8-16(14)21-2)7-1
    3-12-5-4-11(18)9-15(12)22
    -17(13)19/h3-9,18H,1-2H3/
    b13-7+;
    KVUMHWNFQMXDHG-NTUHNPAUSA-N    		 COc1ccc(cc1OC)/C=C2/C(=O)Oc3cc(O)ccc23;
    COc1ccc(cc1OC)C=C2C(=O)Oc3cc(O)ccc23; CO
    c1ccc(cc1OC)C=C2c3ccc(cc3OC2=O)O; COc1cc
    c(cc1OC)/C=C/2\c3ccc(cc3OC2=O)O    		 (3~{E})-3-[(3,4-dimethoxyphenyl)methylidene]-6-oxidanyl-1-benzofuran-2-one;
    (2R,3S,4R,5R,6R)-6-((1R,2R,3S,4R,6S)-4,6-DIAMINO-2,3-DIHYDROXYCYCLOHEXYLOXY)-5-AMINO-2-(AMINOMETHYL)-TETRAHYDRO-2H-PYRA N-3,4-DIOL;
    NEOMYCIN A;
    NEAMINE;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-D-glucoside;
    (1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl 2,6-diamino-2,6-dideoxy-glucoside
    13189
    A1D8O    		 2 C18 H16 O5 InChI=1S/C18H16O5/c1-3-22
    -17-9-11(4-7-15(17)21-2)8
    -14-13-6-5-12(19)10-16(13
    )23-18(14)20/h4-10,19H,3H
    2,1-2H3/b14-8-;
    HEJMHLCXAFJBCY-ZSOIEALJSA-N    		 CCOc1cc(ccc1OC)C=C2C(=O)Oc3cc(O)ccc23; C
    COc1cc(ccc1OC)C=C2c3ccc(cc3OC2=O)O; CCOc
    1cc(ccc1OC)\C=C2/C(=O)Oc3cc(O)ccc23; CCO
    c1cc(ccc1OC)/C=C\2/c3ccc(cc3OC2=O)O    		 (3~{Z})-3-[(3-ethoxy-4-methoxy-phenyl)methylidene]-6-oxidanyl-1-benzofuran-2-one;
    LDC271 INHIBITOR
    13190
    A1D8P    		 2 C21 H18 F2 O5 InChI=1S/C21H18F2O5/c22-2
    1(23)28-17-8-5-12(10-19(1
    7)26-14-3-1-2-4-14)9-16-1
    5-7-6-13(24)11-18(15)27-2
    0(16)25/h5-11,14,21,24H,1
    -4H2/b16-9-;
    MKDZECMATKTJOB-SXGWCWSVSA-N    		 Oc1ccc2c(OC(=O)C2=Cc3ccc(OC(F)F)c(OC4CCC
    C4)c3)c1; c1cc(c(cc1/C=C\2/c3ccc(cc3OC2=
    O)O)OC4CCCC4)OC(F)F; Oc1ccc\2c(OC(=O)C\2
    =C\c3ccc(OC(F)F)c(OC4CCCC4)c3)c1; c1cc(c
    (cc1C=C2c3ccc(cc3OC2=O)O)OC4CCCC4)OC(F)F    		 (3~{Z})-3-[[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylidene]-6-oxidanyl-1-benzofuran-2-one
    13191
    A1D8Q    		 2 C21 H19 F2 N O4 InChI=1S/C21H19F2NO4/c22-
    21(23)28-18-8-5-12(10-19(
    18)27-14-3-1-2-4-14)9-16-
    15-7-6-13(25)11-17(15)24-
    20(16)26/h5-11,14,21,25H,
    1-4H2,(H,24,26)/b16-9-;
    YQSVXQQLXMURHB-SXGWCWSVSA-N    		 c1cc(c(cc1C=C2c3ccc(cc3NC2=O)O)OC4CCCC4)
    OC(F)F; Oc1ccc2c(NC(=O)C2=Cc3ccc(OC(F)F)
    c(OC4CCCC4)c3)c1; Oc1ccc\2c(NC(=O)C\2=C\
    c3ccc(OC(F)F)c(OC4CCCC4)c3)c1; c1cc(c(cc
    1/C=C\2/c3ccc(cc3NC2=O)O)OC4CCCC4)OC(F)F    		 (3~{Z})-3-[[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylidene]-6-oxidanyl-1~{H}-indol-2-one
    13192
    A1D8X    		 2 C10 H11 F N2 O InChI=1S/C10H11FN2O/c1-6-
    7(3-2-4-8(6)11)9-5-14-10(
    12)13-9/h2-4,9H,5H2,1H3,(
    H2,12,13)/t9-/m1/s1;
    IOHOUWIYOVWGHV-SECBINFHSA-N    		 Cc1c(F)cccc1[C@H]2COC(=N2)N; Cc1c(F)cccc
    1[CH]2COC(=N2)N; Cc1c(cccc1F)[C@H]2COC(=
    N2)N; Cc1c(cccc1F)C2COC(=N2)N    		 (4~{S})-4-(3-fluoranyl-2-methyl-phenyl)-1,3-oxazolidin-2-amine
    13193
    A1D8Y    		 1 C23 H28 N4 O4 S InChI=1S/C23H28N4O4S/c1-1
    6(2)22-25-23(31-26-22)27-
    12-10-17(11-13-27)15-30-1
    9-6-9-21(24-14-19)18-4-7-
    20(8-5-18)32(3,28)29/h4-9
    ,14,16-17H,10-13,15H2,1-3
    H3;
    AYJRTVVIBJSSKN-UHFFFAOYSA-N    		 CC(C)c1noc(n1)N2CCC(CC2)COc3ccc(nc3)c4cc
    c(cc4)[S](C)(=O)=O; CC(C)c1nc(on1)N2CCC(
    CC2)COc3ccc(nc3)c4ccc(cc4)S(=O)(=O)C    		 GSK-1292263
    13194
    A1D9C    		 2 C18 H23 Cl N8 O5 S InChI=1S/C18H23ClN8O5S/c1
    9-18-25-14(20)11-15(26-18
    )27(7-24-11)16-13(29)12(2
    8)10(32-16)5-33-2-1-22-9(
    17(30)31)3-8-4-21-6-23-8/
    h4,6-7,9-10,12-13,16,22,2
    8-29H,1-3,5H2,(H,21,23)(H
    ,30,31)(H2,20,25,26)/t9-,
    10+,12-,13-,16?/m1/s1;
    JLQQSEYELKTFRD-DZTHZORUSA-N    		 Nc1nc(Cl)nc2n(cnc12)[CH]3O[CH](CSCCN[CH]
    (Cc4c[nH]cn4)C(O)=O)[CH](O)[CH]3O; Nc1nc
    (Cl)nc2n(cnc12)[C@H]3O[C@@H](CSCCN[C@H](
    Cc4c[nH]cn4)C(O)=O)[C@@H](O)[C@H]3O; c1c
    (nc[nH]1)CC(C(=O)O)NCCSCC2C(C(C(O2)n3cnc
    4c3nc(nc4N)Cl)O)O; c1c(nc[nH]1)C[C@@H](C
    (=O)O)NCCSC[C@@H]2[C@H]([C@H]([C@@H](O2)
    n3cnc4c3nc(nc4N)Cl)O)O    		 (2S)-2-[2-[[(2S,3S,4R,5R)-5-(6-azanyl-2-chloranyl-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl]ethylamino]-3-(1H-imidazol-4-yl)propanoic acid
    13195
    A1D9D    		 1 C22 H21 Cl2 I N4 O InChI=1S/C22H21Cl2IN4O/c1
    -14-20(22(30)27-28-11-3-2
    -4-12-28)26-29(19-10-7-16
    (23)13-18(19)24)21(14)15-
    5-8-17(25)9-6-15/h5-10,13
    H,2-4,11-12H2,1H3,(H,27,3
    0);
    BUZAJRPLUGXRAB-UHFFFAOYSA-N    		 Cc1c(n(nc1C(=O)NN2CCCCC2)c3ccc(cc3Cl)Cl)
    c4ccc(cc4)I; Cc1c(nn(c2ccc(Cl)cc2Cl)c1c3
    ccc(I)cc3)C(=O)NN4CCCCC4    		 1-(2,4-dichlorophenyl)-5-(4-iodophenyl)-4-methyl-~{N}-piperidin-1-yl-pyrazole-3-carboxamide
    13196
    A1D9E    		 1 C25 H49 O12 P InChI=1S/C25H49O12P/c1-2-
    3-4-5-6-7-8-9-10-11-12-13
    -14-15-19(27)35-16-18(26)
    17-36-38(33,34)37-25-23(3
    1)21(29)20(28)22(30)24(25
    )32/h18,20-26,28-32H,2-17
    H2,1H3,(H,33,34)/t18-,20-
    ,21-,22-,23-,24+,25-/m1/s
    1;
    UOXRPRZMAROFPH-LGNGRQRGSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OC1C(C
    (C(C(C1O)O)O)O)O)O; CCCCCCCCCCCCCCCC(=O)
    OC[C@H](COP(=O)(O)OC1[C@@H]([C@@H](C([C@
    H]([C@@H]1O)O)O)O)O)O; CCCCCCCCCCCCCCCC(
    =O)OC[CH](O)CO[P](O)(=O)O[CH]1[CH](O)[CH
    ](O)[CH](O)[CH](O)[CH]1O; CCCCCCCCCCCCCC
    CC(=O)OC[C@@H](O)CO[P](O)(=O)O[C@@H]1[C@
    H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O    		 [(2~{R})-2-oxidanyl-3-[oxidanyl-[(2~{S},3~{R},5~{R},6~{R})-2,3,4,5,6-pentakis(oxidanyl)cyclohexyl]oxy-phosphoryl]oxy-propyl] hexadecanoate
    13197
    A1D9H    		 1 C27 H41 N5 O5 InChI=1S/C27H41N5O5/c1-26
    (2,3)21(32-25(36)37-27(4,
    5)6)24(35)31-20(14-17-10-
    8-7-9-11-17)23(34)30-19(1
    6-28)15-18-12-13-29-22(18
    )33/h7-11,16,18-21,28H,12
    -15H2,1-6H3,(H,29,33)(H,3
    0,34)(H,31,35)(H,32,36)/b
    28-16+/t18-,19+,20+,21-/m
    1/s1;
    YWXGXHNDBCVDDN-NFIWZKORSA-N    		 [H]/N=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H
    ](Cc2ccccc2)NC(=O)[C@H](C(C)(C)C)NC(=O)O
    C(C)(C)C; CC(C)(C)C(C(=O)NC(Cc1ccccc1)C(
    =O)NC(CC2CCNC2=O)C=N)NC(=O)OC(C)(C)C; CC
    (C)(C)OC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc
    1)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=N)C(C)(
    C)C; CC(C)(C)OC(=O)N[CH](C(=O)N[CH](Cc1c
    cccc1)C(=O)N[CH](C[CH]2CCNC2=O)C=N)C(C)(
    C)C    		 tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-azanylidene-3-[(3S)-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]amino]-3,3-dimethyl-1-oxidanylidene-butan-2-yl]carbamate
    13198
    A1D9I    		 1 C16 H12 F N O3 S InChI=1S/C16H12FNO3S/c17-
    12-3-1-2-10-11(7-18-16(10
    )12)9-6-14(22-8-9)13(19)4
    -5-15(20)21/h1-3,6-8,18H,
    4-5H2,(H,20,21);
    RRFCNGVALXBCPS-UHFFFAOYSA-N    		 OC(=O)CCC(=O)c1scc(c1)c2c[nH]c3c(F)cccc2
    3; c1cc2c(c[nH]c2c(c1)F)c3cc(sc3)C(=O)CC
    C(=O)O    		 4-[4-(7-fluoranyl-1H-indol-3-yl)thiophen-2-yl]-4-oxidanylidene-butanoic acid;
    SCHEMBL23330381
    13199
    A1D9K    		 4 C32 H30 N6 O3 InChI=1S/C32H30N6O3/c33-1
    9-21-6-8-22(9-7-21)23-10-
    12-27(13-11-23)38-20-26(3
    6-37-38)18-29(30(40)34-25
    -16-28(39)17-25)35-31(41)
    32(14-15-32)24-4-2-1-3-5-
    24/h1-13,20,25,28-29,39H,
    14-18H2,(H,34,40)(H,35,41
    )/t25-,28+,29-/m0/s1;
    LVSHHZHUWFBHGX-OYFGVDPJSA-N    		 O[C@H]1C[C@H](C1)NC(=O)[C@H](Cc2cn(nn2)c
    3ccc(cc3)c4ccc(cc4)C#N)NC(=O)C5(CC5)c6cc
    ccc6; c1ccc(cc1)C2(CC2)C(=O)N[C@@H](Cc3c
    n(nn3)c4ccc(cc4)c5ccc(cc5)C#N)C(=O)NC6CC
    (C6)O; c1ccc(cc1)C2(CC2)C(=O)NC(Cc3cn(nn
    3)c4ccc(cc4)c5ccc(cc5)C#N)C(=O)NC6CC(C6)
    O; O[CH]1C[CH](C1)NC(=O)[CH](Cc2cn(nn2)c
    3ccc(cc3)c4ccc(cc4)C#N)NC(=O)C5(CC5)c6cc
    ccc6    		 ~{N}-[(2~{S})-3-[1-[4-(4-cyanophenyl)phenyl]-1,2,3-triazol-4-yl]-1-[(3-oxidanylcyclobutyl)amino]-1-oxidanylidene-propan-2-yl]-1-phenyl-cyclopropane-1-carboxamide
    13200
    A1D9O    		 0 C5 H9 N O4 InChI=1S/C5H9NO4/c7-2-1-6
    -3(4(2)8)5(9)10/h2-4,6-8H
    ,1H2,(H,9,10)/t2-,3-,4+/m
    0/s1;
    HWNGLKPRXKKTPK-YVZJFKFKSA-N    		 C1C(C(C(N1)C(=O)O)O)O; O[C@H]1CN[C@@H]([
    C@@H]1O)C(O)=O; C1[C@@H]([C@H]([C@H](N1)
    C(=O)O)O)O; O[CH]1CN[CH]([CH]1O)C(O)=O    		 (2~{S},3~{S},4~{S})-3,4-bis(oxidanyl)pyrrolidine-2-carboxylic acid;
    HEPTULOSE-2-PHOSPHATE;
    1-deoxy-2-O-phosphono-alpha-D-gluco-hept-2-ulose;
    1-deoxy-2-O-phosphono-D-gluco-hept-2-ulose;
    1-deoxy-2-O-phosphono-gluco-hept-2-ulose
    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).

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