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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
    17601
    CYE    		 0 C45 H55 N16 O8 InChI=1S/C45H54N16O8/c1-5
    6-21-27-16-31(56)40(64)47
    -12-6-9-37(62)49-26-15-32
    (57(2)20-26)42(66)51-28-1
    7-33(58(3)22-28)44(68)52-
    30-19-35(61(24-30)14-8-11
    -46)41(65)48-13-7-10-38(6
    3)54-36-25-60(5)39(55-36)
    45(69)53-29-18-34(43(67)5
    0-27)59(4)23-29/h15-25H,6
    -14,46H2,1-5H3,(H,47,64)(
    H,48,65)(H,49,62)(H,50,67
    )(H,51,66)(H,52,68)(H,53,
    69)(H,54,63)/p+1;
    GJDFXZIHTKRSEM-UHFFFAOYSA-O    		 Cn1cc2cc1C(=O)NCCCC(=O)NC3=C[NH+](C(=C3)
    C(=O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)CCCN)C
    (=O)NCCCC(=O)Nc6cn(c(n6)C(=O)Nc7cc(n(c7)
    C)C(=O)N2)C)C; O=C6Nc1cc(n(c1)C)C(=O)Nc2
    cc(n(c2)C)C(=O)NCCCC(=O)Nc3c[n+](c(c3)C(
    =O)Nc4cc(n(c4)C)C(=O)Nc5cc(n(c5)CCCN)C(=
    O)NCCCC(=O)Nc7nc6n(c7)C)C; Cn1cc2NC(=O)c
    3cc(NC(=O)c4nc(NC(=O)CCCNC(=O)c5cc(NC(=O
    )c6cc(NC(=O)C7=CC(=C[NH+]7C)NC(=O)CCCNC(
    =O)c1c2)cn6C)cn5CCCN)cn4C)cn3C    		 45-(3-AMINOPROPYL)-5,11,22,28,34-PENTAMETHYL-3,9,15,20,26,32,38,43-OCTAOXO-2,5,8,14,19,22,25,28,31,34,37,42,45,48-TETRADECAAZA-11-AZONIAHEPTACYCLO[42.2.1.1~4,7~.1~10,13~.1~21,24~.1~27,30~.1~33,36~]DOPENTACONTA-1(46),4(52),6,10(51),12,21(50),23,27(49),29,33(48),35,44(47)-DODECAENE
    17602
    CYF
    ZINC000035264185    		 0 C25 H23 N3 O7 S InChI=1S/C25H23N3O7S/c26-
    19(24(27)32)10-36-11-22(3
    1)28-12-1-4-15(18(7-12)25
    (33)34)23-16-5-2-13(29)8-
    20(16)35-21-9-14(30)3-6-1
    7(21)23/h1-9,19,23,29-30H
    ,10-11,26H2,(H2,27,32)(H,
    28,31)(H,33,34)/t19-/m0/s
    1;
    YQXANHSECNNVJK-IBGZPJMESA-N    		 c1cc(c(cc1NC(=O)CSC[C@@H](C(=O)N)N)C(=O)
    O)C2c3ccc(cc3Oc4c2ccc(c4)O)O; c1cc(c(cc1
    NC(=O)CSCC(C(=O)N)N)C(=O)O)C2c3ccc(cc3Oc
    4c2ccc(c4)O)O; N[CH](CSCC(=O)Nc1ccc([CH]
    2c3ccc(O)cc3Oc4cc(O)ccc24)c(c1)C(O)=O)C(
    N)=O; O=C(N)C(N)CSCC(=O)Nc1ccc(c(C(=O)O)
    c1)C3c4c(Oc2c3ccc(O)c2)cc(O)cc4; N[C@@H]
    (CSCC(=O)Nc1ccc([C@H]2c3ccc(O)cc3Oc4cc(O
    )ccc24)c(c1)C(O)=O)C(N)=O    		 5-[2-(2-AMINO-2-CARBAMOYL-ETHYLSULFANYL)-ACETYLAMINO]-2-(3,6-DIHYDROXY-9,9A-DIHYDRO-3H-XANTHEN-9-YL)-BENZOIC ACID
    17603
    CYG
    ZINC000006620290    		 0 C8 H14 N2 O5 S InChI=1S/C8H14N2O5S/c9-4(
    7(12)13)1-2-6(11)16-3-5(1
    0)8(14)15/h4-5H,1-3,9-10H
    2,(H,12,13)(H,14,15)/t4-,
    5-/m0/s1;
    WYPPJURMNVTTGD-WHFBIAKZSA-N    		 N[CH](CCC(=O)SC[CH](N)C(O)=O)C(O)=O; N[C
    @@H](CCC(=O)SC[C@H](N)C(O)=O)C(O)=O; C(C
    C(=O)SC[C@@H](C(=O)O)N)[C@@H](C(=O)O)N;
    C(CC(=O)SCC(C(=O)O)N)C(C(=O)O)N; O=C(O)C
    (N)CSC(=O)CCC(C(=O)O)N    		 2-AMINO-4-(AMINO-3-OXO-PROPYLSULFANYLCARBONYL)-BUTYRIC ACID
    17604
    CYH
    CHEMBL18850
    DB02060
    ZINC000004528575    		 5 C6 H10 O InChI=1S/C6H10O/c7-6-4-2-
    1-3-5-6/h1-5H2;
    JHIVVAPYMSGYDF-UHFFFAOYSA-N    		 O=C1CCCCC1; C1CCC(=O)CC1 CYCLOHEXANONE
    17605
    CYI
    ZINC000056871345    		 3 C7 H11 N InChI=1S/C7H11N/c1-8-7-5-
    3-2-4-6-7/h7H,2-6H2;
    XYZMOVWWVXBHDP-UHFFFAOYSA-N    		 [C-]#[N+]C1CCCCC1; isocyanocyclohexane CYCLOHEXYL ISOCYANIDE
    17606
    CYJ
    ZINC000058660403    		 0 C16 H27 N3 O6 InChI=1S/C16H27N3O6/c17-1
    2(16(24)25)3-1-2-6-19-13-
    9-18-8-10(4-5-14(20)21)11
    (13)7-15(22)23/h10-12,18H
    ,1-9,17H2,(H,20,21)(H,22,
    23)(H,24,25)/b19-13-/t10-
    ,11-,12+/m1/s1;
    XKNSCWDBUODVRH-DEBZXTSDSA-N    		 C1C(C(C(=NCCCCC(C(=O)O)N)CN1)CC(=O)O)CCC
    (=O)O; N[CH](CCCCN=C1CNC[CH](CCC(O)=O)[C
    H]1CC(O)=O)C(O)=O; O=C(O)C(N)CCCC/N=C1/C
    NCC(CCC(=O)O)C1CC(=O)O; C1[C@H]([C@H](/C
    (=N\CCCC[C@@H](C(=O)O)N)/CN1)CC(=O)O)CCC
    (=O)O; N[C@@H](CCCCN=C1CNC[C@@H](CCC(O)=
    O)[C@H]1CC(O)=O)C(O)=O    		 (Z)-N~6~-[(4R,5S)-5-(2-CARBOXYETHYL)-4-(CARBOXYMETHYL)PIPERIDIN-3-YLIDENE]-L-LYSINE;
    2-AMINO-6-(3-CARBOXY-1-[(4-CARBOXY-2-OXO-BUTYLAMINO)-METHYL]-PROPYLIDENEAMINO)-HEXANOIC ACID
    17607
    CYK
    DB07603
    ZINC000053683103    		 1 C10 H19 N O3 S InChI=1S/C10H19NO3S/c1-2-
    3-4-5-9(12)11-8(6-7-15)10
    (13)14/h8,15H,2-7H2,1H3,(
    H,11,12)(H,13,14)/t8-/m0/
    s1;
    HAUWXQBEWNVHPD-QMMMGPOBSA-N    		 CCCCCC(=O)NC(CCS)C(=O)O; O=C(O)C(NC(=O)C
    CCCC)CCS; CCCCCC(=O)N[C@@H](CCS)C(O)=O;
    CCCCCC(=O)N[CH](CCS)C(O)=O; CCCCCC(=O)N[
    C@@H](CCS)C(=O)O    		 N-hexanoyl-L-homocysteine
    17608
    CYL    		 0 C7 H13 N O4 InChI=1/C7H13NO4/c8-4-1-3
    (2-9)5(10)7(12)6(4)11/h1,
    4-7,9-12H,2,8H2/t4-,5+,6-
    ,7-/m0/s1;
    XPHOBMULWMGEBA-VZFHVOOUBJ    		 C1=C([C@H]([C@@H]([C@H]([C@H]1N)O)O)O)CO
    ; C1=C(C(C(C(C1N)O)O)O)CO; N[C@H]1C=C(CO
    )[C@@H](O)[C@H](O)[C@H]1O; N[CH]1C=C(CO)
    [CH](O)[CH](O)[CH]1O; OC1C(=CC(N)C(O)C1O
    )CO    		 VALIENAMINE
    17609
    CYM    		 0 C4 H9 N O2 S InChI=1/C4H9NO2S/c1-8-2-3
    (5)4(6)7/h3H,2,5H2,1H3,(H
    ,6,7)/t3-/m0/s1/f/h6H;
    IDIDJDIHTAOVLG-KIBXGKIZDN    		 CSC[C@H](N)C(O)=O; CSC[CH](N)C(O)=O; CSC
    C(C(=O)O)N; O=C(O)C(N)CSC; CSC[C@@H](C(=
    O)O)N    		 S-METHYLCYSTEINE
    17610
    CYN    		 107 C N InChI=1S/CN/c1-2/q-1;
    XFXPMWWXUTWYJX-UHFFFAOYSA-N    		 [C-]#N CYANIDE ION
    17611
    CYO    		 0 O3 InChI=1/3H2O/h3*1H2;
    JLFVIEQMRKMAIT-UHFFFAOYAZ    		 [O].[O].[O]; O.O.O OXYGENS BOUND TO CYS SG
    17612
    CYP    		 0 C24 H27 N3 O7 S InChI=1/C24H27N3O7S/c25-1
    7(24(33)34)9-10-19(28)27-
    18(23(32)26-11-20(29)30)1
    2-35-22-16-8-4-2-6-14(16)
    13-5-1-3-7-15(13)21(22)31
    /h1-8,17-18,21-22,31H,9-1
    2,25H2,(H,26,32)(H,27,28)
    (H,29,30)(H,33,34)/t17-,1
    8-,21+,22+/m0/s1/f/h26-27
    ,29,33H;
    JNNIZILNBMPOAC-PPOVSMFFDN    		 c1ccc2c(c1)-c3ccccc3C(C2O)SCC(C(=O)NCC(=
    O)O)NC(=O)CCC(C(=O)O)N; c1ccc2c(c1)-c3cc
    ccc3[C@H]([C@@H]2O)SC[C@@H](C(=O)NCC(=O)
    O)NC(=O)CC[C@@H](C(=O)O)N; N[C@@H](CCC(=
    O)N[C@@H](CS[C@H]1[C@H](O)c2ccccc2c3cccc
    c13)C(=O)NCC(O)=O)C(O)=O; O=C(O)C(N)CCC(
    =O)NC(C(=O)NCC(=O)O)CSC3c1ccccc1c2c(cccc
    2)C3O; N[CH](CCC(=O)N[CH](CS[CH]1[CH](O)
    c2ccccc2c3ccccc13)C(=O)NCC(O)=O)C(O)=O    		 9R,10R-9-GLUTATHIONYL-10-HYDROXY-9,10-DIHYDRO PHENANTHRENE
    17613
    CYQ
    CHEMBL175970
    DB02461    		 0 C4 H10 N O5 P S InChI=1S/C4H10NO5PS/c5-3(
    4(6)7)1-12-2-11(8,9)10/h3
    H,1-2,5H2,(H,6,7)(H2,8,9,
    10)/t3-/m0/s1;
    IIALWEPLPCANHU-VKHMYHEASA-N    		 C(C(C(=O)O)N)SCP(=O)(O)O; O=P(O)(O)CSCC(
    N)C(=O)O; N[CH](CSC[P](O)(O)=O)C(O)=O; C
    ([C@@H](C(=O)O)N)SCP(=O)(O)O; N[C@@H](CS
    C[P](O)(O)=O)C(O)=O    		 2-AMINO-3-PHOSPHONOMETHYLSULFANYL-PROPIONIC ACID;
    S-METHYL PHOSPHOCYSTEINE
    17614
    CYR
    DB04671    		 0 C9 H19 N4 O4 S InChI=1S/C9H18N4O4S/c10-5
    (7(14)15)2-1-3-13-9(12)18
    -4-6(11)8(16)17/h5-6H,1-4
    ,10-11H2,(H2,12,13)(H,14,
    15)(H,16,17)/p+1/t5-,6-/m
    0/s1;
    FBDBZWJNHYXEKT-WDSKDSINSA-O    		 C(CC(C(=O)O)N)CNC(=[NH2+])SCC(C(=O)O)N;
    O=C(O)C(N)CCCNC(\SCC(N)C(=O)O)=[NH2+]; C
    (C[C@@H](C(=O)O)N)CNC(=[NH2+])SC[C@@H](C
    (=O)O)N; N[CH](CCCNC(=[NH2+])SC[CH](N)C(
    O)=O)C(O)=O; N[C@@H](CCCNC(=[NH2+])SC[C@
    H](N)C(O)=O)C(O)=O    		 N~5~-[{[(2R)-2-AMINO-2-CARBOXYETHYL]SULFANYL}(IMINIO)METHYL]-L-ORNITHINATE;
    L-CYSTEIN-S-1-(IMINOMETHYL)-L-ORNITHINE
    17615
    CYS
    CHEMBL863
    DB00151
    ZINC000000895042    		 298 C3 H7 N O2 S InChI=1S/C3H7NO2S/c4-2(1-
    7)3(5)6/h2,7H,1,4H2,(H,5,
    6)/t2-/m0/s1;
    XUJNEKJLAYXESH-REOHCLBHSA-N    		 N[CH](CS)C(O)=O; C([C@@H](C(=O)O)N)S; N[
    C@@H](CS)C(O)=O; O=C(O)C(N)CS; C(C(C(=O)
    O)N)S    		 CYSTEINE
    17616
    CYT
    CHEMBL15913
    ZINC000000895210    		 42 C4 H5 N3 O InChI=1S/C4H5N3O/c5-3-1-2
    -6-4(8)7-3/h1-2H,(H3,5,6,
    7,8);
    OPTASPLRGRRNAP-UHFFFAOYSA-N    		 O=C1N=CC=C(N)N1; C1=C(NC(=O)N=C1)N; NC1=
    CC=NC(=O)N1    		 6-AMINOPYRIMIDIN-2(1H)-ONE;
    CYTOSINE
    17617
    CYU    		 2 C50 H81 N4 O15 P InChI=1S/C50H81N4O15P/c1-
    29(20-22-51)16-14-17-30(2
    )32(4)24-33(5)42(57)35(7)
    38(55)25-41(65-13)45-46(6
    9-70(61,62)63)49(8,9)50(6
    8-45)26-39(56)34(6)40(67-
    50)19-15-18-36-27-66-48(5
    3-36)31(3)21-23-52-47(60)
    44(59)43(58)37(28-64-12)5
    4(10)11/h14-18,20,24,27,3
    1,33-35,37-46,55-59H,19,2
    1,23,25-26,28H2,1-13H3,(H
    ,52,60)(H2,61,62,63)/b16-
    14+,18-15+,29-20-,30-17+,
    32-24+/t31-,33+,34-,35-,3
    7?,38-,39+,40-,41-,42+,43
    ?,44?,45+,46-,50+/m0/s1;
    FKAWLXNLHHIHLA-VQHJTIBFSA-N    		 COCC(C(O)C(O)C(=O)NCC[CH](C)c1occ(C=CC[C
    H]2O[C]3(C[CH](O)[CH]2C)O[CH]([CH](C[CH]
    (O)[CH](C)[CH](O)[CH](C)C=C(C)C(C)=CC=CC
    (C)=CC#N)OC)[CH](O[P](O)(O)=O)C3(C)C)n1)
    N(C)C; COCC(C(O)C(O)C(=O)NCC[C@H](C)c1oc
    c(/C=C/C[C@@H]2O[C@]3(C[C@@H](O)[C@@H]2C
    )O[C@H]([C@H](C[C@H](O)[C@H](C)[C@H](O)[
    C@H](C)\C=C(C)\C(C)=C\C=C\C(C)=C/C#N)OC)
    [C@H](O[P](O)(O)=O)C3(C)C)n1)N(C)C; N#C\
    C=C(/C=C/C=C(/C(=C/C(C)C(O)C(C)C(O)CC(OC
    )C3OC1(OC(C(C(O)C1)C)C\C=C\c2nc(oc2)C(C)
    CCNC(=O)C(O)C(O)C(N(C)C)COC)C(C3OP(=O)(O
    )O)(C)C)C)C)C; C[C@H]1[C@@H](C[C@@]2(C([
    C@H]([C@H](O2)[C@H](C[C@@H]([C@H](C)[C@@
    H]([C@H](C)\C=C(/C)\C(=C\C=C\C(=C/C#N)\C
    )\C)O)O)OC)OP(=O)(O)O)(C)C)O[C@H]1C\C=C\
    c3coc(n3)[C@@H](C)CCNC(=O)[C@H]([C@H]([C
    @H](COC)N(C)C)O)O)O; CC1C(CC2(C(C(C(O2)C
    (CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O
    )O)OC)OP(=O)(O)O)(C)C)OC1CC=Cc3coc(n3)C(
    C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O    		 CALYCULIN A
    17618
    CYV
    ZINC000037868584    		 1 C32 H54 N4 O9 InChI=1S/C32H54N4O9/c1-9-
    44-26(39)13-12-23(16-22-1
    4-15-33-28(22)40)34-29(41
    )21(11-10-19(2)3)17-25(38
    )27(20(4)5)36-30(42)24(18
    -37)35-31(43)45-32(6,7)8/
    h10,20-24,27,37H,9,11-18H
    2,1-8H3,(H,33,40)(H,34,41
    )(H,35,43)(H,36,42)/t21-,
    22-,23-,24+,27+/m1/s1;
    CSVHTXSZRNRRSB-AHPXAKOISA-N    		 CCOC(=O)CC[CH](C[CH]1CCNC1=O)NC(=O)[CH](
    CC=C(C)C)CC(=O)[CH](NC(=O)[CH](CO)NC(=O)
    OC(C)(C)C)C(C)C; CCOC(=O)CC[C@H](C[C@H]1
    CCNC1=O)NC(=O)[C@H](CC=C(C)C)CC(=O)[C@@H
    ](NC(=O)[C@H](CO)NC(=O)OC(C)(C)C)C(C)C;
    CCOC(=O)CC[C@H](C[C@H]1CCNC1=O)NC(=O)[C@
    H](CC=C(C)C)CC(=O)[C@H](C(C)C)NC(=O)[C@H
    ](CO)NC(=O)OC(C)(C)C; CCOC(=O)CCC(CC1CCN
    C1=O)NC(=O)C(CC=C(C)C)CC(=O)C(C(C)C)NC(=
    O)C(CO)NC(=O)OC(C)(C)C; O=C(OC(C)(C)C)NC
    (C(=O)NC(C(=O)CC(C(=O)NC(CC1C(=O)NCC1)CC
    C(=O)OCC)C\C=C(/C)C)C(C)C)CO    		 ETHYL (4R)-4-{[(2R,5S)-5-{[N-(TERT-BUTOXYCARBONYL)-L-SERYL]AMINO}-6-METHYL-2-(3-METHYLBUT-2-EN-1-YL)-4-OXOHEPTANOYL]AMINO}-5-[(3R)-2-OXOPYRROLIDIN-3-YL]PENTANOATE
    17619
    CYW
    ZINC000098208776    		 0 C6 H11 N O4 S InChI=1S/C6H11NO4S/c1-3(8
    )6(11)12-2-4(7)5(9)10/h3-
    4,8H,2,7H2,1H3,(H,9,10)/t
    3-,4+/m1/s1;
    SRTPBDVCLYHKFK-DMTCNVIQSA-N    		 CC(C(=O)SCC(C(=O)O)N)O; O=C(SCC(C(=O)O)N
    )C(O)C; C[C@@H](O)C(=O)SC[C@H](N)C(O)=O;
    C[CH](O)C(=O)SC[CH](N)C(O)=O; C[C@H](C(
    =O)SC[C@@H](C(=O)O)N)O    		 S-[(2R)-2-hydroxypropanoyl]-L-cysteine;
    lactoylglutathione
    17620
    CYX
    DB03211
    ZINC000006761111    		 3 C5 H9 O4 P InChI=1S/C5H9O4P/c1-5(4-6
    )2-3-10(7,8)9/h4H,1-3H2,(
    H2,7,8,9);
    UBLMBCUBDKMVMQ-UHFFFAOYSA-N    		 C=C(CCP(=O)(O)O)C=O; O[P](O)(=O)CCC(=C)C
    =O; O=C\C(=C)CCP(=O)(O)O    		 (3-FORMYL-BUT-3-ENYL)-PHOSPHONIC ACID
    17621
    CYY
    CHEMBL264001
    ZINC000100068225    		 0 C6 H14 N2 O3 InChI=1S/C6H14N2O3/c7-2-1
    -3(8)5(10)6(11)4(2)9/h2-6
    ,9-11H,1,7-8H2/t2-,3+,4+,
    5-,6-;
    DTFAJAKTSMLKAT-JDCCYXBGSA-N    		 N[C@@H]1C[C@H](N)[C@@H](O)[C@H](O)[C@H]1
    O; OC1C(N)CC(N)C(O)C1O; C1C(C(C(C(C1N)O)
    O)O)N; C1[C@H]([C@@H](C([C@@H]([C@H]1N)O
    )O)O)N; N[CH]1C[CH](N)[CH](O)[CH](O)[CH]
    1O    		 2-DEOXYSTREPTAMINE
    17622
    CYZ
    ZINC000006507050    		 251 C14 H16 Cl N3 O4 S2 InChI=1S/C14H16ClN3O4S2/c
    15-10-5-11-13(6-12(10)23(
    16,19)20)24(21,22)18-14(1
    7-11)9-4-7-1-2-8(9)3-7/h1
    -2,5-9,14,17-18H,3-4H2,(H
    2,16,19,20)/t7-,8+,9-,14-
    /m0/s1;
    BOCUKUHCLICSIY-KSCJFIISSA-N    		 O=S(=O)(c1c(Cl)cc2c(c1)S(=O)(=O)NC(N2)C4
    C3C=CC(C3)C4)N; N[S](=O)(=O)c1cc2c(N[C@@
    H](N[S]2(=O)=O)[C@H]3C[C@@H]4C[C@H]3C=C4
    )cc1Cl; N[S](=O)(=O)c1cc2c(N[CH](N[S]2(=
    O)=O)[CH]3C[CH]4C[CH]3C=C4)cc1Cl; c1c2c(
    cc(c1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C3CC4C
    C3C=C4; c1c2c(cc(c1Cl)S(=O)(=O)N)S(=O)(=
    O)N[C@H](N2)[C@H]3C[C@@H]4C[C@H]3C=C4    		 CYCLOTHIAZIDE;
    3-BICYCLO[2.2.1]HEPT-5-EN-2-YL-6-CHLORO-3,4- DIHYDRO-2H-1,2,4-BENZOTHIADIAZINE-7-SULFONAMIDE 1,1 DIOXIDE
    17623
    CZ0
    CHEMBL270722
    ZINC000029132833    		 1 C14 H9 N O5 InChI=1S/C14H9NO5/c1-7-4-
    13(17)20-12-6-10-8(5-9(7)
    12)2-3-11(16)14(10)15(18)
    19/h2-6,16H,1H3;
    LDFBABFNEAVJKG-UHFFFAOYSA-N    		 CC1=CC(=O)Oc2c1cc3ccc(c(c3c2)[N+](=O)[O-
    ])O; CC1=CC(=O)Oc2cc3c(ccc(O)c3[N+]([O-]
    )=O)cc12; [O-][N+](=O)c3c2cc1OC(=O)C=C(c
    1cc2ccc3O)C    		 8-hydroxy-4-methyl-9-nitro-2H-benzo[g]chromen-2-one
    17624
    CZ2
    DB03289    		 0 C3 H8 As N O4 S InChI=1S/C3H8AsNO4S/c5-2(
    3(6)7)1-10-4(8)9/h2,8-9H,
    1,5H2,(H,6,7)/t2-/m0/s1;
    FZFDBYKEUGDOOP-REOHCLBHSA-N    		 N[CH](CS[As](O)O)C(O)=O; N[C@@H](CS[As](
    O)O)C(O)=O; C(C(C(=O)O)N)S[As](O)O; C([C
    @@H](C(=O)O)N)S[As](O)O; O=C(O)C(N)CS[As
    ](O)O    		 S-(DIHYDROXYARSINO)CYSTEINE;
    THIARSA DIHYDROXY CYSTEINE
    17625
    CZ3
    ZINC000195797254    		 8 C46 H60 N14 O6 S2 InChI=1S/C46H60N14O6S2/c1
    -31(47-5)41(61)49-39(43(6
    3)57-25-17-19-35(57)29-59
    -45(51-53-55-59)67-37-21-
    11-9-12-22-37)33(3)65-27-
    15-7-8-16-28-66-34(4)40(5
    0-42(62)32(2)48-6)44(64)5
    8-26-18-20-36(58)30-60-46
    (52-54-56-60)68-38-23-13-
    10-14-24-38/h9-14,21-24,3
    1-36,39-40,47-48H,17-20,2
    5-30H2,1-6H3,(H,49,61)(H,
    50,62)/t31-,32-,33+,34+,3
    5-,36-,39-,40-/m0/s1;
    CDUYVSXKBIKUNH-RAUIGOKHSA-N    		 CN[CH](C)C(=O)N[CH]([CH](C)OCC#CC#CCO[CH
    ](C)[CH](NC(=O)[CH](C)NC)C(=O)N1CCC[CH]1
    Cn2nnnc2Sc3ccccc3)C(=O)N4CCC[CH]4Cn5nnnc
    5Sc6ccccc6; C[C@H]([C@@H](C(=O)N1CCC[C@H
    ]1Cn2c(nnn2)Sc3ccccc3)NC(=O)[C@H](C)NC)O
    CC#CC#CCO[C@H](C)[C@@H](C(=O)N4CCC[C@H]4
    Cn5c(nnn5)Sc6ccccc6)NC(=O)[C@H](C)NC; CC
    (C(C(=O)N1CCCC1Cn2c(nnn2)Sc3ccccc3)NC(=O
    )C(C)NC)OCC#CC#CCOC(C)C(C(=O)N4CCCC4Cn5c
    (nnn5)Sc6ccccc6)NC(=O)C(C)NC; CN[C@@H](C
    )C(=O)N[C@@H]([C@@H](C)OCC#CC#CCO[C@H](C
    )[C@H](NC(=O)[C@H](C)NC)C(=O)N1CCC[C@H]1
    Cn2nnnc2Sc3ccccc3)C(=O)N4CCC[C@H]4Cn5nnn
    c5Sc6ccccc6; O=C(N3C(Cn2nnnc2Sc1ccccc1)C
    CC3)C(NC(=O)C(NC)C)C(OCC#CC#CCOC(C)C(NC(
    =O)C(NC)C)C(=O)N4CCCC4Cn6nnnc6Sc5ccccc5)
    C    		 1,1'-{hexa-2,4-diyne-1,6-diylbis[oxy{(2S,3R)-2-[(N-methyl-L-alanyl)amino]-1-oxobutane-3,1-diyl}(2S)pyrrolidine-1,2-diylmethanediyl]}bis[5-(phenylsulfanyl)-1H-tetrazole]
    17626
    CZ4
    CHEMBL3604632
    ZINC000473086724    		 1 C27 H38 Cl N7 O3 S InChI=1S/C27H38ClN7O3S/c1
    -16(2)38-24-13-20(19-8-10
    -34(6)11-9-19)18(5)12-22(
    24)31-27-29-14-21(28)25(3
    2-27)30-23-15-35(7)33-26(
    23)39(36,37)17(3)4/h12-17
    ,19H,8-11H2,1-7H3,(H2,29,
    30,31,32);
    CNIWZQPSVDYFSY-UHFFFAOYSA-N    		 Cc1cc(c(cc1C2CCN(CC2)C)OC(C)C)Nc3ncc(c(n
    3)Nc4cn(nc4S(=O)(=O)C(C)C)C)Cl; CC(C)Oc1
    cc(C2CCN(C)CC2)c(C)cc1Nc3ncc(Cl)c(Nc4cn(
    C)nc4[S](=O)(=O)C(C)C)n3; c3(Nc2ncc(Cl)c
    (Nc1c(S(=O)(=O)C(C)C)nn(c1)C)n2)cc(c(cc3
    OC(C)C)C4CCN(C)CC4)C    		 5-chloro-N~2~-{5-methyl-4-(1-methylpiperidin-4-yl)-2-[(propan-2-yl)oxy]phenyl}-N~4~-{1-methyl-3-[(propan-2-yl)sulfonyl]-1H-pyrazol-4-yl}pyrimidine-2,4-diamine
    17627
    CZ5
    CHEMBL4459270    		 1 C17 H17 N7 O2 InChI=1S/C17H17N7O2/c1-2-
    19-17(26)23-15-9-14(24-8-
    4-7-21-24)13(11-20-15)16(
    25)22-12-5-3-6-18-10-12/h
    3-11H,2H2,1H3,(H,22,25)(H
    2,19,20,23,26);
    JCTRAYIUGCXVJI-UHFFFAOYSA-N    		 CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)n3ccc
    n3; CCNC(=O)Nc1cc(n2cccn2)c(cn1)C(=O)Nc3
    cccnc3    		 6-(ethylcarbamoylamino)-4-pyrazol-1-yl-~{N}-pyridin-3-yl-pyridine-3-carboxamide
    17628
    CZ6    		 1 C16 H25 B N4 O6 S InChI=1S/C16H25BN4O6S/c1-
    9-6-15(2,3)26-17(25-9)8-1
    9-12(22)11(10-7-28-14(18)
    20-10)21-27-16(4,5)13(23)
    24/h7,9H,6,8H2,1-5H3,(H2,
    18,20)(H,19,22)(H,23,24)/
    b21-11-/t9-/m0/s1;
    VUZFEPQBACFWNR-GAGKSFBISA-N    		 C[C@H]1CC(C)(C)OB(CNC(=O)\C(=N/OC(C)(C)C
    (O)=O)c2csc(N)n2)O1; B1(O[C@H](CC(O1)(C)
    C)C)CNC(=O)/C(=N\OC(C)(C)C(=O)O)/c2csc(n
    2)N; C[CH]1CC(C)(C)OB(CNC(=O)C(=NOC(C)(C
    )C(O)=O)c2csc(N)n2)O1; B1(OC(CC(O1)(C)C)
    C)CNC(=O)C(=NOC(C)(C)C(=O)O)c2csc(n2)N    		 2-[(~{Z})-[1-(2-azanyl-1,3-thiazol-4-yl)-2-oxidanylidene-2-[[(6~{S})-4,4,6-trimethyl-1,3,2-dioxaborinan-2-yl]methylamino]ethylidene]amino]oxy-2-methyl-propanoic acid
    17629
    CZ7
    ZINC000198032142    		 1 C16 H19 B N4 O7 InChI=1S/C16H19BN4O7/c1-2
    -20-7-8-21(15(25)14(20)24
    )16(26)19-12(13(23)18-9-1
    7(27)28)10-3-5-11(22)6-4-
    10/h3-8,12,22,27-28H,2,9H
    2,1H3,(H,18,23)(H,19,26)/
    t12-/m1/s1;
    VFZCHJQIIUDDPB-GFCCVEGCSA-N    		 CCN1C=CN(C(=O)N[CH](C(=O)NCB(O)O)c2ccc(O
    )cc2)C(=O)C1=O; CCN1C=CN(C(=O)N[C@@H](C(
    =O)NCB(O)O)c2ccc(O)cc2)C(=O)C1=O; B(CNC(
    =O)[C@@H](c1ccc(cc1)O)NC(=O)N2C=CN(C(=O)
    C2=O)CC)(O)O; B(CNC(=O)C(c1ccc(cc1)O)NC(
    =O)N2C=CN(C(=O)C2=O)CC)(O)O; O=C2C(=O)N(
    C=CN2C(=O)NC(c1ccc(O)cc1)C(=O)NCB(O)O)CC    		 ({[(2R)-2-{[(4-ethyl-2,3-dioxo-3,4-dihydropyrazin-1(2H)-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetyl]amino}methyl)boronic acid
    17630
    CZ8
    ZINC000198032148    		 1 C18 H25 B N4 O7 InChI=1S/C18H25BN4O7/c1-2
    -22-9-10-23(17(27)16(22)2
    6)18(28)21-14(15(25)20-11
    -19(29)30)8-5-12-3-6-13(2
    4)7-4-12/h3-4,6-7,14,24,2
    9-30H,2,5,8-11H2,1H3,(H,2
    0,25)(H,21,28)/t14-/m1/s1;
    RSVZQUMTCHOFDU-CQSZACIVSA-N    		 B(CNC(=O)[C@@H](CCc1ccc(cc1)O)NC(=O)N2CC
    N(C(=O)C2=O)CC)(O)O; O=C(NCB(O)O)C(NC(=O
    )N1C(=O)C(=O)N(CC)CC1)CCc2ccc(O)cc2; CCN
    1CCN(C(=O)N[C@H](CCc2ccc(O)cc2)C(=O)NCB(
    O)O)C(=O)C1=O; B(CNC(=O)C(CCc1ccc(cc1)O)
    NC(=O)N2CCN(C(=O)C2=O)CC)(O)O; CCN1CCN(C
    (=O)N[CH](CCc2ccc(O)cc2)C(=O)NCB(O)O)C(=
    O)C1=O    		 ({[(2R)-2-{[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]amino}-4-(4-hydroxyphenyl)butanoyl]amino}methyl)boronic acid
    17631
    CZ9
    ZINC000198032157    		 1 C17 H23 B N4 O7 InChI=1S/C17H23BN4O7/c1-2
    -21-7-8-22(16(26)15(21)25
    )17(27)20-13(14(24)19-10-
    18(28)29)9-11-3-5-12(23)6
    -4-11/h3-6,13,23,28-29H,2
    ,7-10H2,1H3,(H,19,24)(H,2
    0,27)/t13-/m1/s1;
    INXKLMQPFNYGIK-CYBMUJFWSA-N    		 CCN1CCN(C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)NC
    B(O)O)C(=O)C1=O; O=C(NCB(O)O)C(NC(=O)N1C
    (=O)C(=O)N(CC)CC1)Cc2ccc(O)cc2; B(CNC(=O
    )C(Cc1ccc(cc1)O)NC(=O)N2CCN(C(=O)C2=O)CC
    )(O)O; B(CNC(=O)[C@@H](Cc1ccc(cc1)O)NC(=
    O)N2CCN(C(=O)C2=O)CC)(O)O; CCN1CCN(C(=O)
    N[CH](Cc2ccc(O)cc2)C(=O)NCB(O)O)C(=O)C1=
    O    		 N-[(dihydroxyboranyl)methyl]-Nalpha-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-tyrosinamide
    17632
    CZA
    CHEMBL260580
    DB07604    		 12 C20 H20 N2 O3 InChI=1S/C20H20N2O3/c1-9(
    23)14-18(24)17-16-11-8-21
    -13-6-4-5-10(15(11)13)7-1
    2(16)20(2,3)22(17)19(14)2
    5/h4-6,8,12,16-17,21,25H,
    7H2,1-3H3/t12-,16+,17+/m1
    /s1;
    RLOAZVAJNNPPDI-DQYPLSBCSA-N    		 O=C4C(C(=O)C)=C(O)N5C(C3Cc2c1c(cnc1ccc2)
    C3C45)(C)C; CC(=O)C1=C(O)N2[C@@H]([C@@H]
    3[C@@H](Cc4cccc5[nH]cc3c45)C2(C)C)C1=O;
    CC(=O)C1=C(O)N2[CH]([CH]3[CH](Cc4cccc5[n
    H]cc3c45)C2(C)C)C1=O; CC(=O)C1=C(N2C(C1=
    O)C3c4c[nH]c5c4c(ccc5)CC3C2(C)C)O; CC(=O
    )C1=C(N2[C@H](C1=O)[C@H]3c4c[nH]c5c4c(cc
    c5)C[C@H]3C2(C)C)O    		 (6AR,11AS,11BR)-10-ACETYL-9-HYDROXY-7,7-DIMETHYL-2,6,6A,7,11A,11B-HEXAHYDRO-11H-PYRROLO[1',2':2,3]ISOINDOLO[4,5,6-CD]INDOL-11-ONE
    17633
    CZB
    DB02006
    ZINC000103537743    		 2 C26 H22 Br N3 O4 InChI=1S/C26H22BrN3O4/c27
    -20-10-6-18(7-11-20)15-26
    (34-33)25(32)30-16-23(19-
    8-12-21(31)13-9-19)28-22(
    24(30)29-26)14-17-4-2-1-3
    -5-17/h1-13,16,22,28,31,3
    3H,14-15H2/t22-,26-/m0/s1;
    UCEOLAINXJPTDK-NVQXNPDNSA-N    		 c1ccc(cc1)CC2C3=N[C@@](C(=O)N3C=C(N2)c4c
    cc(cc4)O)(Cc5ccc(cc5)Br)OO; OO[C]1(Cc2cc
    c(Br)cc2)N=C3[CH](Cc4ccccc4)NC(=CN3C1=O)
    c5ccc(O)cc5; Brc1ccc(cc1)CC5(OO)N=C2N(C=
    C(NC2Cc3ccccc3)c4ccc(O)cc4)C5=O; OO[C@]1
    (Cc2ccc(Br)cc2)N=C3[C@H](Cc4ccccc4)NC(=C
    N3C1=O)c5ccc(O)cc5; c1ccc(cc1)CC2C3=NC(C
    (=O)N3C=C(N2)c4ccc(cc4)O)(Cc5ccc(cc5)Br)
    OO    		 (2S,8R)-8-BENZYL-2-(4-BROMOBENZYL)-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE;
    BR-COELENETERAZINE
    17634
    CZC
    ZINC000008217113    		 6 C10 H14 N4 O12 P2 InChI=1S/C10H14N4O12P2/c1
    5-5-3(1-24-28(22,23)26-27
    (19,20)21)25-9(6(5)16)14-
    2-11-4-7(14)12-10(18)13-8
    (4)17/h2-3,5-6,9,15-16H,1
    H2,(H,22,23)(H2,19,20,21)
    (H2,12,13,17,18)/t3-,5-,6
    -,9-/m1/s1;
    YMOPVQQBWLGDOD-UUOKFMHZSA-N    		 c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O
    )O)O)NC(=O)NC2=O; c1nc2c(n1[C@H]3[C@@H](
    [C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)O)O)O
    )NC(=O)NC2=O; O[C@H]1[C@@H](O)[C@@H](O[C
    @@H]1CO[P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O
    )NC(=O)Nc23; O[CH]1[CH](O)[CH](O[CH]1CO[
    P](O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)N
    c23    		 [(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl phosphono hydrogen phosphate;
    xanthosine diphosphate
    17635
    CZD    		 2 C47 H61 N11 O7 InChI=1S/C47H61N11O7/c1-2
    7-35(26-53-41(54-27)30-8-
    11-32(12-9-30)47(3,4)5)43
    (60)56-36(15-16-48)46(63)
    58(6)40-31-10-14-39(65-22
    -19-51)34(25-31)33-23-29(
    7-13-38(33)64-21-18-50)24
    -37(44(61)52-20-17-49)57-
    42(59)28(2)55-45(40)62/h7
    -14,17,23,25-26,28,36-37,
    40,49H,15-16,18-22,24,48,
    50-51H2,1-6H3,(H,52,61)(H
    ,55,62)(H,56,60)(H,57,59)
    /b49-17-/t28-,36-,37-,40-
    /m0/s1;
    SJYWASAPFZIDQL-UAKBWTGGSA-N    		 C[CH]1NC(=O)[CH](N(C)C(=O)[CH](CCN)NC(=O
    )c2cnc(nc2C)c3ccc(cc3)C(C)(C)C)c4ccc(OCC
    N)c(c4)c5cc(C[CH](NC1=O)C(=O)NCC=N)ccc5O
    CCN; Cc1c(cnc(n1)c2ccc(cc2)C(C)(C)C)C(=O
    )NC(CCN)C(=O)N(C)C3c4ccc(c(c4)-c5cc(ccc5
    OCCN)CC(NC(=O)C(NC3=O)C)C(=O)NCC=N)OCCN;
    c1(ncc(c(n1)C)C(NC(CCN)C(N(C)C4c2cc(c(c
    c2)OCCN)c3c(ccc(c3)CC(NC(C(C)NC4=O)=O)C(
    =O)NC\C=N)OCCN)=O)=O)c5ccc(C(C)(C)C)cc5;
    [H]/N=C\CNC(=O)[C@@H]1Cc2ccc(c(c2)-c3cc
    (ccc3OCCN)[C@@H](C(=O)N[C@H](C(=O)N1)C)N
    (C)C(=O)[C@H](CCN)NC(=O)c4cnc(nc4C)c5ccc
    (cc5)C(C)(C)C)OCCN; C[C@@H]1NC(=O)[C@@H]
    (N(C)C(=O)[C@H](CCN)NC(=O)c2cnc(nc2C)c3c
    cc(cc3)C(C)(C)C)c4ccc(OCCN)c(c4)c5cc(C[C
    @H](NC1=O)C(=O)NCC=N)ccc5OCCN    		 (8S,11S,14S)-14-{[(2S)-4-amino-2-{[2-(4-tert-butylphenyl)-4-methylpyrimidine-5-carbonyl]amino}butanoyl](methyl)amino}-3,18-bis(2-aminoethoxy)-N-[(2Z)-2-iminoethyl]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.1~2,6~]icosa-1(19),2(20),3,5,15,17-hexaene-8-carboxamide
    17636
    CZE
    CHEMBL1334217
    ZINC000019364229    		 1 C21 H25 Cl N2 O3 InChI=1S/C21H25ClN2O3/c22
    -19-8-6-18(7-9-19)21(17-4
    -2-1-3-5-17)24-12-10-23(1
    1-13-24)14-15-27-16-20(25
    )26/h1-9,21H,10-16H2,(H,2
    5,26)/t21-/m0/s1;
    ZKLPARSLTMPFCP-NRFANRHFSA-N    		 OC(=O)COCCN1CCN(CC1)[CH](c2ccccc2)c3ccc(
    Cl)cc3; c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(C
    C3)CCOCC(=O)O; OC(=O)COCCN1CCN(CC1)[C@@H
    ](c2ccccc2)c3ccc(Cl)cc3; OC(=O)COCCN1CCN
    (CC1)C(c2ccccc2)c3ccc(cc3)Cl; c1ccc(cc1)
    [C@@H](c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O    		 (2-{4-[(S)-(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid;
    (S)-dextrocetirizine
    17637
    CZF
    CHEMBL4443439    		 47 C10 H15 N4 O15 P3 InChI=1S/C10H15N4O15P3/c1
    5-5-3(1-26-31(22,23)29-32
    (24,25)28-30(19,20)21)27-
    9(6(5)16)14-2-11-4-7(14)1
    2-10(18)13-8(4)17/h2-3,5-
    6,9,15-16H,1H2,(H,22,23)(
    H,24,25)(H2,19,20,21)(H2,
    12,13,17,18)/t3-,5-,6-,9-
    /m1/s1;
    CAEFEWVYEZABLA-UUOKFMHZSA-N    		 O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(=O)O[P]
    (O)(=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc2
    3; c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(
    O)OP(=O)(O)O)O)O)NC(=O)NC2=O; O[C@H]1[C@
    @H](O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)
    (=O)O[P](O)(O)=O)n2cnc3C(=O)NC(=O)Nc23;
    c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    P(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)NC(=O)NC
    2=O    		 [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate;
    xanthosine triphosphate
    17638
    CZG
    CHEMBL4441783    		 2 C21 H16 N4 O4 S InChI=1S/C21H16N4O4S/c26-
    20(13-30-21-23-18-11-8-15
    (25(27)28)12-19(18)24-21)
    22-14-6-9-17(10-7-14)29-1
    6-4-2-1-3-5-16/h1-12H,13H
    2,(H,22,26)(H,23,24);
    IPZUVKDSPDAHMB-UHFFFAOYSA-N    		 c4(ccc3nc(SCC(Nc1ccc(cc1)Oc2ccccc2)=O)nc
    3c4)[N+]([O-])=O; [O-][N+](=O)c1ccc2[nH]
    c(SCC(=O)Nc3ccc(Oc4ccccc4)cc3)nc2c1; c1c
    cc(cc1)Oc2ccc(cc2)NC(=O)CSc3[nH]c4ccc(cc
    4n3)[N+](=O)[O-]    		 2-[(5-nitro-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenoxyphenyl)acetamide
    17639
    CZH
    DB02241
    ZINC000058660460    		 14 C26 H21 N3 O5 InChI=1S/C26H21N3O5/c30-2
    0-10-6-18(7-11-20)15-26(3
    4-33)25(32)29-16-23(19-8-
    12-21(31)13-9-19)27-22(24
    (29)28-26)14-17-4-2-1-3-5
    -17/h1-13,16,30-31,33H,14
    -15H2/t26-/m0/s1;
    HOSWCJDTHOAORT-SANMLTNESA-N    		 OO[C]1(Cc2ccc(O)cc2)N=C3N(C=C(N=C3Cc4ccc
    cc4)c5ccc(O)cc5)C1=O; c1ccc(cc1)CC2=NC(=
    CN3C2=N[C@@](C3=O)(Cc4ccc(cc4)O)OO)c5ccc
    (cc5)O; c1ccc(cc1)CC2=NC(=CN3C2=NC(C3=O)
    (Cc4ccc(cc4)O)OO)c5ccc(cc5)O; O=C1N3C=C(
    N=C(C3=NC1(OO)Cc2ccc(O)cc2)Cc4ccccc4)c5c
    cc(O)cc5; OO[C@]1(Cc2ccc(O)cc2)N=C3N(C=C
    (N=C3Cc4ccccc4)c5ccc(O)cc5)C1=O    		 C2-HYDROPEROXY-COELENTERAZINE;
    8-BENZYL-2-HYDROPEROXY-2-(4-HYDROXY-BENZYL)-6-(4-HYDROXY-PHENYL)-2H-IMIDAZO[1,2-A]PYRAZIN-3-ONE
    17640
    CZI
    DB04146
    ZINC000103537754    		 2 C26 H22 I N3 O4 InChI=1S/C26H22IN3O4/c27-
    20-10-6-18(7-11-20)15-26(
    34-33)25(32)30-16-23(19-8
    -12-21(31)13-9-19)28-22(2
    4(30)29-26)14-17-4-2-1-3-
    5-17/h1-13,16,22,28,31,33
    H,14-15H2/t22-,26+/m1/s1;
    VKJBKKSOPAEBAT-GJZUVCINSA-N    		 OO[C]1(Cc2ccc(I)cc2)N=C3[CH](Cc4ccccc4)N
    C(=CN3C1=O)c5ccc(O)cc5; Ic1ccc(cc1)CC5(O
    O)N=C2N(C=C(NC2Cc3ccccc3)c4ccc(O)cc4)C5=
    O; c1ccc(cc1)CC2C3=N[C@@](C(=O)N3C=C(N2)
    c4ccc(cc4)O)(Cc5ccc(cc5)I)OO; c1ccc(cc1)
    CC2C3=NC(C(=O)N3C=C(N2)c4ccc(cc4)O)(Cc5c
    cc(cc5)I)OO; OO[C@]1(Cc2ccc(I)cc2)N=C3[C
    @@H](Cc4ccccc4)NC(=CN3C1=O)c5ccc(O)cc5    		 (2R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(4-IODOBENZYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE;
    I-COELENETERAZINE
    17641
    CZJ    		 2 C30 H38 N2 O10 InChI=1S/C30H38N2O10/c1-1
    3-18(39-26-21(34)23(41-28
    (31)37)24(38-4)29(2,3)42-
    26)6-5-17-20(33)19(25(35)
    40-22(13)17)32-27(36)30-1
    0-14-7-15(11-30)9-16(8-14
    )12-30/h5-6,14-16,21,23-2
    4,26,33-34H,7-12H2,1-4H3,
    (H2,31,37)(H,32,36)/t14-,
    15+,16-,21-,23+,24-,26-,3
    0-/m1/s1;
    SFCPIJFPMNEBLW-GGTPUZHSSA-N    		 Cc1c(ccc2c1OC(=O)C(=C2O)NC(=O)C34CC5CC(C
    3)CC(C5)C4)O[C@H]6[C@@H]([C@@H]([C@H](C(
    O6)(C)C)OC)OC(=O)N)O; CO[CH]1[CH](OC(N)=
    O)[CH](O)[CH](Oc2ccc3C(=C(NC(=O)C45CC6CC
    (CC(C6)C4)C5)C(=O)Oc3c2C)O)OC1(C)C; Cc1c
    (ccc2c1OC(=O)C(=C2O)NC(=O)C34CC5CC(C3)CC
    (C5)C4)OC6C(C(C(C(O6)(C)C)OC)OC(=O)N)O;
    CO[C@@H]1[C@@H](OC(N)=O)[C@@H](O)[C@H](O
    c2ccc3C(=C(NC(=O)C45CC6CC(CC(C6)C4)C5)C(
    =O)Oc3c2C)O)OC1(C)C; c6c(OC1C(C(C(C(C)(C
    )O1)OC)OC(=O)N)O)c(c2c(C(=C(C(O2)=O)NC(C
    35CC4CC(C3)CC(C4)C5)=O)O)c6)C    		 (3s,5s,7s)-N-{7-[(3-O-carbamoyl-6-deoxy-5-methyl-4-O-methyl-beta-D-gulopyranosyl)oxy]-4-hydroxy-8-methyl-2-oxo-2H-1-ben zopyran-3-yl}tricyclo[3.3.1.1~3,7~]decane-1-carboxamide;
    novobiocin derivative
    17642
    CZK    		 2 C22 H31 N3 O4 InChI=1S/C22H31N3O4/c1-27
    -21-7-6-17(14-22(21)29-19
    -4-2-3-5-19)20-8-9-25(23-
    20)16-18(26)15-24-10-12-2
    8-13-11-24/h6-9,14,18-19,
    26H,2-5,10-13,15-16H2,1H3
    /t18-/m0/s1;
    LCRSUTYGKNCDER-SFHVURJKSA-N    		 COc1ccc(cc1OC2CCCC2)c3ccn(n3)C[C@H](CN4C
    COCC4)O; COc1ccc(cc1OC2CCCC2)c3ccn(n3)CC
    (CN4CCOCC4)O; COc1ccc(cc1OC2CCCC2)c3ccn(
    C[CH](O)CN4CCOCC4)n3; COc1ccc(cc1OC2CCCC
    2)c3ccn(C[C@@H](O)CN4CCOCC4)n3    		 (2~{S})-1-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-3-morpholin-4-yl-propan-2-ol
    17643
    CZL    		 4 Fe8 H6 S9 InChI=1S/8Fe.6HS.3S/h;;;;
    ;;;;6*1H;;;;
    FRFZBLMXGBLMJN-UHFFFAOYSA-N    		 S1[Fe]234[S@H]5[Fe]2678[Fe]592[S@H]3[Fe]
    493(S26)S[Fe]3234[Fe]1156[Fe]722(S8)[S@@
    H]1[Fe]5([S@@H]63)S24; S1[Fe]234S5[Fe]26
    78[Fe]592S3[Fe]493(S26)S[Fe]3234[Fe]1156
    [Fe]722(S8)S1[Fe]5(S63)S24; S1[Fe]|23|4|
    5[SH]6[Fe]|78|2[SH]3[Fe]9%10|4S[Fe]|%11|
    %12%13%14[SH]%15[Fe]1%16|5|%11[SH]%17[Fe
    ]|%18|%12%16(S[Fe]6|79|%18[SH]8%10)[SH]%
    13[Fe]%14%15%17; S1[Fe]|23|4|5[SH]6[Fe]|
    78|2[SH]3[Fe]9%10|4S[Fe]|%11|%12%13%14[S
    H]%15[Fe]1%16|5|%11[SH]%17[Fe]|%18|%12%1
    6(S[Fe]6|79|%18[SH]8%10)[SH]%13[Fe@@]%14
    %15%17    		 L-Cluster (Fe8S9)
    17644
    CZM
    ZINC000018252351    		 3 C22 H20 N2 O2 InChI=1S/C22H20N2O2/c1-15
    -7-5-9-17(21(15)25)13-23-
    19-11-3-4-12-20(19)24-14-
    18-10-6-8-16(2)22(18)26/h
    3-14,25-26H,1-2H3/b23-13+
    ,24-14+;
    DNVUYVBRNCWGAK-RNIAWFEPSA-N    		 Cc1cccc(c1O)C=Nc2ccccc2N=Cc3cccc(c3O)C;
    Cc1cccc(c1O)\C=N\c2ccccc2/N=C/c3cccc(c3O
    )C; Cc1cccc(C=Nc2ccccc2N=Cc3cccc(C)c3O)c
    1O; Oc3c(/C=N/c2ccccc2/N=C/c1cccc(c1O)C)
    cccc3C    		 'N,N'-BIS-(2-HYDROXY-3-METHYL-BENZYLIDENE)-BENZENE-1,2-DIAMINE';
    3,3'-ME2-SALOPHEN
    17645
    CZN
    DB04118
    ZINC000103537782    		 2 C30 H25 N3 O4 InChI=1S/C30H25N3O4/c34-2
    5-14-12-23(13-15-25)27-19
    -33-28(26(31-27)17-20-6-2
    -1-3-7-20)32-30(37-36,29(
    33)35)18-21-10-11-22-8-4-
    5-9-24(22)16-21/h1-16,19,
    26,31,34,36H,17-18H2/t26-
    ,30-/m0/s1;
    OMOBIXPIGAIKCC-YZNIXAGQSA-N    		 OO[C@]1(Cc2ccc3ccccc3c2)N=C4[C@H](Cc5ccc
    cc5)NC(=CN4C1=O)c6ccc(O)cc6; c1ccc(cc1)C
    C2C3=N[C@@](C(=O)N3C=C(N2)c4ccc(cc4)O)(C
    c5ccc6ccccc6c5)OO; OO[C]1(Cc2ccc3ccccc3c
    2)N=C4[CH](Cc5ccccc5)NC(=CN4C1=O)c6ccc(O
    )cc6; O=C1N4C=C(NC(C4=NC1(OO)Cc3cc2ccccc
    2cc3)Cc5ccccc5)c6ccc(O)cc6; c1ccc(cc1)CC
    2C3=NC(C(=O)N3C=C(N2)c4ccc(cc4)O)(Cc5ccc
    6ccccc6c5)OO    		 (2S,8R)-8-BENZYL-2-HYDROPEROXY-6-(4-HYDROXYPHENYL)-2-(2-NAPHTHYLMETHYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H)-ONE;
    N-COELENETERAZINE
    17646
    CZO
    ZINC000058638664    		 0 C15 H21 N3 O6 InChI=1S/C15H21N3O6/c1-8(
    19)13(16)15(24)17-11(14(2
    3)18(15)7-12(21)22)6-9-2-
    4-10(20)5-3-9/h2-5,8,11,1
    3,17,19-20,24H,6-7,16H2,1
    H3,(H,21,22)/t8-,11+,13+,
    15-/m1/s1;
    ORRZHHDDNAQUJO-NALMLWMLSA-N    		 C[C@@H](O)[C@H](N)[C@@]1(O)N[C@@H](Cc2cc
    c(O)cc2)C(=O)N1CC(O)=O; CC(C(C1(NC(C(=O)
    N1CC(=O)O)Cc2ccc(cc2)O)O)N)O; C[CH](O)[C
    H](N)[C]1(O)N[CH](Cc2ccc(O)cc2)C(=O)N1CC
    (O)=O; O=C1N(CC(=O)O)C(O)(NC1Cc2ccc(O)cc
    2)C(N)C(O)C; C[C@H]([C@@H]([C@]1(N[C@H](
    C(=O)N1CC(=O)O)Cc2ccc(cc2)O)O)N)O    		 [(2R,4S)-2-[(1S,2R)-1-amino-2-hydroxypropyl]-2-hydroxy-4-(4-hydroxybenzyl)-5-oxoimidazolidin-1-yl]acetic acid
    17647
    CZP
    DB03960
    ZINC000103537804    		 2 C25 H27 N3 O5 InChI=1S/C25H27N3O5/c29-1
    9-9-5-17(6-10-19)14-25(33
    -32)24(31)28-15-22(18-7-1
    1-20(30)12-8-18)26-21(23(
    28)27-25)13-16-3-1-2-4-16
    /h5-12,15-16,21,26,29-30,
    32H,1-4,13-14H2/t21-,25-/
    m0/s1;
    XOSFCMOTHZJUQK-OFVILXPXSA-N    		 OO[C@]1(Cc2ccc(O)cc2)N=C3[C@H](CC4CCCC4)
    NC(=CN3C1=O)c5ccc(O)cc5; O=C1N3C=C(NC(C3
    =NC1(OO)Cc2ccc(O)cc2)CC4CCCC4)c5ccc(O)cc
    5; OO[C]1(Cc2ccc(O)cc2)N=C3[CH](CC4CCCC4
    )NC(=CN3C1=O)c5ccc(O)cc5; c1cc(ccc1C[C@@
    ]2(C(=O)N3C=C(NC(C3=N2)CC4CCCC4)c5ccc(cc
    5)O)OO)O; c1cc(ccc1CC2(C(=O)N3C=C(NC(C3=
    N2)CC4CCCC4)c5ccc(cc5)O)OO)O    		 (8R)-8-(CYCLOPENTYLMETHYL)-2-HYDROPEROXY-2-(4-HYDROXYBENZYL)-6-(4-HYDROXYPHENYL)-7,8-DIHYDROIMIDAZO[1,2-A]PYRAZIN-3(2H) -ONE;
    CP-COELENETERAZINE
    17648
    CZQ
    ZINC000473136172    		 3 C21 H28 F2 N2 O5 InChI=1S/C21H28F2N2O5/c1-
    14-11-25(12-15(2)28-14)20
    (26)13-27-24-10-16-7-8-18
    (30-21(22)23)19(9-16)29-1
    7-5-3-4-6-17/h7-10,14-15,
    17,21H,3-6,11-13H2,1-2H3/
    b24-10+/t14-,15-/m1/s1;
    YRGXPDDUADZCCU-BAMVQPFASA-N    		 CC1CN(CC(O1)C)C(=O)CON=Cc2ccc(c(c2)OC3CC
    CC3)OC(F)F; C[CH]1CN(C[CH](C)O1)C(=O)CON
    =Cc2ccc(OC(F)F)c(OC3CCCC3)c2; C[C@@H]1CN
    (C[C@H](O1)C)C(=O)CO/N=C/c2ccc(c(c2)OC3C
    CCC3)OC(F)F; C[C@@H]1CN(C[C@@H](C)O1)C(=
    O)CO/N=C/c2ccc(OC(F)F)c(OC3CCCC3)c2    		 2-[(~{E})-[4-[bis(fluoranyl)methoxy]-3-cyclopentyloxy-phenyl]methylideneamino]oxy-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]ethanone
    17649
    CZS    		 0 C10 H9 Cl N2 O2 S InChI=1S/C10H9ClN2O2S/c11
    -5-1-2-7-8(3-5)16-9(13-7)
    4-6(12)10(14)15/h1-3,6H,4
    ,12H2,(H,14,15)/t6-/m0/s1;
    KSSCXTPJNWLKBQ-LURJTMIESA-N    		 c1cc2c(cc1Cl)sc(n2)C[C@@H](C(=O)O)N; N[C
    @@H](Cc1sc2cc(Cl)ccc2n1)C(O)=O; NC(Cc2sc
    1cc(Cl)ccc1n2)C(=O)O; c1cc2c(cc1Cl)sc(n2
    )CC(C(=O)O)N; N[CH](Cc1sc2cc(Cl)ccc2n1)C
    (O)=O    		 3-(6-chloro-1,3-benzothiazol-2-yl)-L-alanine
    17650
    CZT
    ZINC000169300404    		 2 C22 H34 N2 O5 InChI=1S/C22H34N2O5/c1-16
    -12-24(13-17(2)28-16)14-1
    9(25)15-27-23-11-18-8-9-2
    1(26-3)22(10-18)29-20-6-4
    -5-7-20/h8-11,16-17,19-20
    ,25H,4-7,12-15H2,1-3H3/b2
    3-11+/t16-,17+,19-/m1/s1;
    QBFMCJASXXCKML-QJCGALALSA-N    		 CC1CN(CC(O1)C)CC(CON=Cc2ccc(c(c2)OC3CCCC
    3)OC)O; COc1ccc(C=NOC[CH](O)CN2C[CH](C)O
    [CH](C)C2)cc1OC3CCCC3; COc1ccc(\C=N\OC[C
    @H](O)CN2C[C@H](C)O[C@H](C)C2)cc1OC3CCCC
    3; C[C@@H]1CN(C[C@@H](O1)C)C[C@H](CO/N=C
    /c2ccc(c(c2)OC3CCCC3)OC)O    		 (2~{R})-1-[(~{E})-(3-cyclopentyloxy-4-methoxy-phenyl)methylideneamino]oxy-3-[(2~{R},6~{S})-2,6-dimethylmorpholin-4-yl]propan-2-ol
    17651
    CZU
    CHEMBL1233686
    ZINC000008215530    		 6 C10 H15 N4 O14 P3 InChI=1S/C10H15N4O14P3/c1
    5-6-4(1-25-30(21,22)28-31
    (23,24)27-29(18,19)20)26-
    10(7(6)16)14-3-13-5-8(14)
    11-2-12-9(5)17/h2-4,6-7,1
    0,15-16H,1H2,(H,21,22)(H,
    23,24)(H,11,12,17)(H2,18,
    19,20)/t4-,6-,7-,10-/m1/s
    1;
    HAEJPQIATWHALX-KQYNXXCUSA-N    		 c1nc2c(n1[C@H]3[C@@H]([C@@H]([C@H](O3)CO
    P(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O)N=CNC2=O
    ; c1nc2c(n1C3C(C(C(O3)COP(=O)(O)OP(=O)(O
    )OP(=O)(O)O)O)O)N=CNC2=O; O[CH]1[CH](O)[
    CH](O[CH]1CO[P](O)(=O)O[P](O)(=O)O[P](O)
    (O)=O)n2cnc3C(=O)NC=Nc23; O[C@H]1[C@@H](
    O)[C@@H](O[C@@H]1CO[P](O)(=O)O[P](O)(=O)
    O[P](O)(O)=O)n2cnc3C(=O)NC=Nc23    		 [[(2~{R},3~{S},4~{R},5~{R})-3,4-bis(oxidanyl)-5-(6-oxidanylidene-1~{H}-purin-9-yl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate;
    Inosine-5'-triphosphate
    17652
    CZV
    CHEMBL4216198    		 2 C15 H11 Cl F3 N5 InChI=1S/C15H11ClF3N5/c16
    -13-21-11(10-7-20-24-12(1
    0)22-13)23-14(5-6-14)8-1-
    3-9(4-2-8)15(17,18)19/h1-
    4,7H,5-6H2,(H2,20,21,22,2
    3,24);
    NFRLPPZMBPDGMI-UHFFFAOYSA-N    		 c21cnnc1nc(Cl)nc2NC4(c3ccc(cc3)C(F)(F)F)
    CC4; c1cc(ccc1C2(CC2)Nc3c4cn[nH]c4nc(n3)
    Cl)C(F)(F)F; FC(F)(F)c1ccc(cc1)C2(CC2)Nc
    3nc(Cl)nc4[nH]ncc34    		 6-chloro-N-{1-[4-(trifluoromethyl)phenyl]cyclopropyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    17653
    CZX
    CHEMBL778
    DB00633
    ZINC000004632106    		 4 C13 H16 N2 InChI=1S/C13H16N2/c1-9-5-
    4-6-12(10(9)2)11(3)13-7-1
    4-8-15-13/h4-8,11H,1-3H3,
    (H,14,15)/t11-/m0/s1;
    CUHVIMMYOGQXCV-NSHDSACASA-N    		 C[C@H](c1c[nH]cn1)c2cccc(C)c2C; C[CH](c1
    c[nH]cn1)c2cccc(C)c2C; Cc1cccc(c1C)[C@H]
    (C)c2c[nH]cn2; Cc1cccc(c1C)C(C)c2c[nH]cn
    2    		 4-[(1~{S})-1-(2,3-dimethylphenyl)ethyl]-1~{H}-imidazole
    17654
    CZY
    CHEMBL4212115    		 2 C15 H13 Cl F3 N5 InChI=1S/C15H13ClF3N5/c1-
    8(9-3-5-10(6-4-9)15(17,18
    )19)21-12-11-7-20-24(2)13
    (11)23-14(16)22-12/h3-8H,
    1-2H3,(H,21,22,23)/t8-/m1
    /s1;
    ZYAUUUUKFRDVKN-MRVPVSSYSA-N    		 CC(c1ccc(cc1)C(F)(F)F)Nc2c3cnn(c3nc(n2)C
    l)C; C[C@@H](Nc1nc(Cl)nc2n(C)ncc12)c3ccc
    (cc3)C(F)(F)F; c21cnn(c1nc(Cl)nc2NC(c3cc
    c(cc3)C(F)(F)F)C)C; C[C@H](c1ccc(cc1)C(F
    )(F)F)Nc2c3cnn(c3nc(n2)Cl)C; C[CH](Nc1nc
    (Cl)nc2n(C)ncc12)c3ccc(cc3)C(F)(F)F    		 6-chloro-1-methyl-N-{(1R)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    17655
    CZZ
    DB01808    		 0 C3 H7 As N O3 S InChI=1S/C3H8AsNO3S/c5-2(
    3(6)7)1-9-4-8/h2,4,8H,1,5
    H2,(H,6,7)/t2-/m0/s1;
    SHJQITKLZDPXCU-REOHCLBHSA-N    		 N[CH](CS[As]O)C(O)=O; C(C(C(=O)O)N)S[As]
    O; C([C@@H](C(=O)O)N)S[As]O; N[C@@H](CS[
    As]O)C(O)=O; O=C(O)C(N)CS[AsH]O    		 THIARSAHYDROXY-CYSTEINE
    17656
    D00
    ZINC000098208777    		 0 C11 H18 N3 O7 P InChI=1S/C11H18N3O7P/c1-2
    -12-9-3-4-14(11(16)13-9)1
    0-5-7(15)8(21-10)6-20-22(
    17,18)19/h3-4,7-8,10,15H,
    2,5-6H2,1H3,(H,12,13,16)(
    H2,17,18,19)/t7-,8+,10+/m
    0/s1;
    CLGIJIDGLSCEMM-QXFUBDJGSA-N    		 CCNC1=NC(=O)N(C=C1)[CH]2C[CH](O)[CH](CO[
    P](O)(O)=O)O2; CCNC1=NC(=O)N(C=C1)[C@H]2
    C[C@@H]([C@H](O2)COP(=O)(O)O)O; CCNC1=NC
    (=O)N(C=C1)C2CC(C(O2)COP(=O)(O)O)O; CCNC
    1=NC(=O)N(C=C1)[C@H]2C[C@H](O)[C@@H](CO[
    P](O)(O)=O)O2; O=P(O)(O)OCC2OC(N1C(=O)N=
    C(NCC)C=C1)CC2O    		 2'-deoxy-N-ethylcytidine 5'-(dihydrogen phosphate)
    17657
    D01
    DB07605
    ZINC000016051913    		 0 C20 H17 Cl N4 O4 S2 InChI=1S/C20H17ClN4O4S2/c
    21-14-3-4-15-13(10-14)11-
    19(22-15)31(28,29)24-8-6-
    23(7-9-24)20(26)18-12-16-
    17(30-18)2-1-5-25(16)27/h
    1-5,10-12,22H,6-9H2;
    DHDQMXPAANQKDC-UHFFFAOYSA-N    		 Clc1cc2cc(nc2cc1)S(=O)(=O)N5CCN(C(=O)c4s
    c3ccc[n+]([O-])c3c4)CC5; c1cc2c(cc(s2)C(
    =O)N3CCN(CC3)S(=O)(=O)c4cc5cc(ccc5[nH]4)
    Cl)[n+](c1)[O-]; [O-][n+]1cccc2sc(cc12)C
    (=O)N3CCN(CC3)[S](=O)(=O)c4[nH]c5ccc(Cl)
    cc5c4    		 2-({4-[(5-CHLORO-1H-INDOL-2-YL)SULFONYL]PIPERAZIN-1-YL}CARBONYL)THIENO[3,2-B]PYRIDINE 4-OXIDE;
    2-[[4-[(5-CHLOROINDOL-2-YL)SULFONYL]PIPERAZIN-1-YL] CARBONYL]THIENO[3,2-B]PYRIDINE N-OXIDE
    17658
    D02
    CHEMBL3326416
    ZINC000095921300    		 1 C10 H6 F4 N4 O4 S InChI=1S/C10H6F4N4O4S/c1-
    22-10(19)3-2-18(17-16-3)8
    -4(11)6(13)9(23(15,20)21)
    7(14)5(8)12/h2H,1H3,(H2,1
    5,20,21);
    SZIXXXYRUPCZBK-UHFFFAOYSA-N    		 COC(=O)c1cn(nn1)c2c(F)c(F)c(c(F)c2F)[S](
    N)(=O)=O; O=S(=O)(c1c(F)c(F)c(c(F)c1F)n2
    nnc(c2)C(=O)OC)N; COC(=O)c1cn(nn1)c2c(c(
    c(c(c2F)F)S(=O)(=O)N)F)F    		 methyl 1-(2,3,5,6-tetrafluoro-4-sulfamoylphenyl)-1H-1,2,3-triazole-4-carboxylate
    17659
    D03    		 5 C33 H36 N4 O5 InChI=1S/C33H36N4O5/c38-2
    9(17-16-23-10-4-1-5-11-23
    )36-28(20-24-12-6-2-7-13-
    24)32(41)37-27(21-26-18-1
    9-34-31(26)40)30(39)33(42
    )35-22-25-14-8-3-9-15-25/
    h1-17,26-28,30,39H,18-22H
    2,(H,34,40)(H,35,42)(H,36
    ,38)(H,37,41)/b17-16+/t26
    -,27-,28-,30-/m0/s1;
    ZTFAWEJBUOCZIL-NHTHZNHESA-N    		 O[CH]([CH](C[CH]1CCNC1=O)NC(=O)[CH](Cc2c
    cccc2)NC(=O)C=Cc3ccccc3)C(=O)NCc4ccccc4;
    c1ccc(cc1)CC(C(=O)NC(CC2CCNC2=O)C(C(=O)
    NCc3ccccc3)O)NC(=O)C=Cc4ccccc4; c1ccc(cc
    1)C[C@@H](C(=O)N[C@@H](C[C@@H]2CCNC2=O)[
    C@@H](C(=O)NCc3ccccc3)O)NC(=O)/C=C/c4ccc
    cc4; O[C@@H]([C@H](C[C@@H]1CCNC1=O)NC(=O
    )[C@H](Cc2ccccc2)NC(=O)/C=C/c3ccccc3)C(=
    O)NCc4ccccc4    		 (S)-N-benzyl-3-((S)-2-cinnamamido-3-phenylpropanamido)-2-oxo-4-((S)-2-oxopyrrolidin-3-yl)butanamide
    17660
    D04
    CHEMBL3326411
    ZINC000098208778    		 0 C14 H14 F4 N4 O2 S InChI=1S/C14H14F4N4O2S/c1
    5-9-11(17)14(25(19,23)24)
    12(18)10(16)13(9)22-6-8(2
    0-21-22)7-4-2-1-3-5-7/h6-
    7H,1-5H2,(H2,19,23,24);
    RAGBVAFIIJNDRZ-UHFFFAOYSA-N    		 O=S(=O)(c1c(F)c(F)c(c(F)c1F)n2nnc(c2)C3C
    CCCC3)N; c1c(nnn1c2c(c(c(c(c2F)F)S(=O)(=
    O)N)F)F)C3CCCCC3; N[S](=O)(=O)c1c(F)c(F)
    c(n2cc(nn2)C3CCCCC3)c(F)c1F    		 4-(4-cyclohexyl-1H-1,2,3-triazol-1-yl)-2,3,5,6-tetrafluorobenzenesulfonamide
    17661
    D05
    CHEMBL425181
    DB07606
    ZINC000013585203    		 1 C20 H15 Cl3 N4 O3 InChI=1S/C20H15Cl3N4O3/c1
    -2-13-17-19(27(26-13)18-1
    1(22)7-10(21)8-12(18)23)2
    4-16(25-20(17)30)6-9-3-4-
    14(28)15(29)5-9/h3-5,7-8,
    28-29H,2,6H2,1H3,(H,24,25
    ,30);
    OPRAIFVPXXVXDL-UHFFFAOYSA-N    		 CCc1nn(c2N=C(Cc3ccc(O)c(O)c3)NC(=O)c12)c
    4c(Cl)cc(Cl)cc4Cl; Clc1cc(Cl)cc(Cl)c1n4n
    c(c2c4N=C(NC2=O)Cc3ccc(O)c(O)c3)CC; CCc1
    c2c(n(n1)c3c(cc(cc3Cl)Cl)Cl)N=C(NC2=O)Cc
    4ccc(c(c4)O)O    		 6-(3,4-DIHYDROXYBENZYL)-3-ETHYL-1-(2,4,6-TRICHLOROPHENYL)-1H-PYRAZOLO[3,4-D]PYRIMIDIN-4(5H)-ONE;
    DIN-232305
    17662
    D06    		 16 C20 H29 N3 O InChI=1S/C20H29N3O/c21-19
    (15-7-9-18(10-8-15)22-11-
    3-4-12-22)20(24)23-13-16-
    5-1-2-6-17(16)14-23/h1-2,
    5-6,15,18-19H,3-4,7-14,21
    H2/t15-,18-,19-/m0/s1;
    SYXDQNGJEXFDND-SNRMKQJTSA-N    		 N[C@@H]([C@@H]1CC[C@H](CC1)N2CCCC2)C(=O)
    N3Cc4ccccc4C3; N[CH]([CH]1CC[CH](CC1)N2C
    CCC2)C(=O)N3Cc4ccccc4C3; c1ccc2c(c1)CN(C
    2)C(=O)[C@H](C3CCC(CC3)N4CCCC4)N; c1ccc2
    c(c1)CN(C2)C(=O)C(C3CCC(CC3)N4CCCC4)N; O
    =C(N1Cc2ccccc2C1)C(N)C1CCC(CC1)N1CCCC1    		 (2S)-2-amino-1-(1,3-dihydro-2H-isoindol-2-yl)-2-[(1r,4S)-4-(pyrrolidin-1-yl)cyclohexyl]ethan-1-one
    17663
    D07
    CHEMBL4217231
    ZINC000001672981    		 2 C7 H8 Cl N5 InChI=1S/C7H8ClN5/c1-9-5-
    4-3-10-13(2)6(4)12-7(8)11
    -5/h3H,1-2H3,(H,9,11,12);
    KTBJQNWGZYGMEI-UHFFFAOYSA-N    		 CNc1nc(Cl)nc2n(C)ncc12; CNc1c2cnn(c2nc(n
    1)Cl)C; Cn1c2nc(Cl)nc(NC)c2cn1    		 6-chloro-N,1-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
    17664
    D08    		 2 C21 H30 N2 O6 InChI=1S/C21H30N2O6/c1-27
    -19-7-6-15(12-20(19)28-16
    -4-2-3-5-16)18-13-17(29-2
    2-18)14-21(26)23(8-10-24)
    9-11-25/h6-7,12,16-17,24-
    25H,2-5,8-11,13-14H2,1H3/
    t17-/m1/s1;
    VUQABPCUWUTWEU-QGZVFWFLSA-N    		 COc1ccc(cc1OC2CCCC2)C3=NO[C@H](C3)CC(=O)
    N(CCO)CCO; COc1ccc(cc1OC2CCCC2)C3=NO[C@@
    H](CC(=O)N(CCO)CCO)C3; COc1ccc(cc1OC2CCC
    C2)C3=NO[CH](CC(=O)N(CCO)CCO)C3; COc1ccc
    (cc1OC2CCCC2)C3=NOC(C3)CC(=O)N(CCO)CCO    		 2-[(5~{R})-3-(3-cyclopentyloxy-4-methoxy-phenyl)-4,5-dihydro-1,2-oxazol-5-yl]-~{N},~{N}-bis(2-hydroxyethyl)ethanamide
    17665
    D09
    CHEMBL610181
    ZINC000034074108    		 1 C16 H16 N4 O2 InChI=1S/C16H16N4O2/c1-9(
    11-5-3-4-6-12(11)21-2)7-1
    0-8-22-15-13(10)14(17)19-
    16(18)20-15/h3-8H,1-2H3,(
    H4,17,18,19,20)/b9-7+;
    JXICVPBZQSPDOK-VQHVLOKHSA-N    		 COc1ccccc1\C(C)=C\c2coc3nc(N)nc(N)c23; n
    1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)C)N; CO
    c1ccccc1C(C)=Cc2coc3nc(N)nc(N)c23; CC(=C
    c1coc2c1c(nc(n2)N)N)c3ccccc3OC; C/C(=C\c
    1coc2c1c(nc(n2)N)N)/c3ccccc3OC    		 5-[(1E)-2-(2-methoxyphenyl)prop-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
    17666
    D0A
    CHEMBL4217699    		 1 C17 H10 F4 N6 InChI=1S/C17H10F4N6/c18-1
    0-8-22-6-5-11(10)25-15-9-
    4-7-23-14(9)26-16(27-15)1
    2-2-1-3-13(24-12)17(19,20
    )21/h1-8H,(H2,22,23,25,26
    ,27);
    KNTWBIUWHSYQJE-UHFFFAOYSA-N    		 c1c(c(F)cnc1)Nc4c2c(ncc2)nc(c3cccc(C(F)(
    F)F)n3)n4; c1cc(nc(c1)C(F)(F)F)c2nc3c(cc
    [nH]3)c(n2)Nc4ccncc4F; Fc1cnccc1Nc2nc(nc
    3[nH]ccc23)c4cccc(n4)C(F)(F)F    		 N-(3-fluoropyridin-4-yl)-2-[6-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
    17667
    D0B    		 2 C24 H33 N3 O4 InChI=1S/C24H33N3O4/c1-17
    -15-26(16-18(2)30-17)24(2
    8)11-13-27-12-10-21(25-27
    )19-8-9-22(29-3)23(14-19)
    31-20-6-4-5-7-20/h8-10,12
    ,14,17-18,20H,4-7,11,13,1
    5-16H2,1-3H3/t17-,18-/m1/
    s1;
    LHNCPVPBFABTSP-QZTJIDSGSA-N    		 CC1CN(CC(O1)C)C(=O)CCn2ccc(n2)c3ccc(c(c3
    )OC4CCCC4)OC; COc1ccc(cc1OC2CCCC2)c3ccn(
    CCC(=O)N4C[C@@H](C)O[C@H](C)C4)n3; C[C@@
    H]1CN(C[C@H](O1)C)C(=O)CCn2ccc(n2)c3ccc(
    c(c3)OC4CCCC4)OC; COc1ccc(cc1OC2CCCC2)c3
    ccn(CCC(=O)N4C[CH](C)O[CH](C)C4)n3    		 3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-[(2~{R},6~{R})-2,6-dimethylmorpholin-4-yl]propan-1-one
    17668
    D0C
    CHEMBL1355710
    ZINC000000000290    		 0 C9 H10 Cl N O2 InChI=1S/C9H10ClNO2/c10-7
    -3-1-6(2-4-7)5-8(11)9(12)
    13/h1-4,8H,5,11H2,(H,12,1
    3)/t8-/m1/s1;
    NIGWMJHCCYYCSF-MRVPVSSYSA-N    		 c1cc(ccc1CC(C(=O)O)N)Cl; c1cc(ccc1C[C@H]
    (C(=O)O)N)Cl; N[C@H](Cc1ccc(Cl)cc1)C(O)=
    O; N[CH](Cc1ccc(Cl)cc1)C(O)=O; NC(Cc1ccc
    (cc1)Cl)C(=O)O    		 4-chloro-D-phenylalanine
    17669
    D0D    		 3 C22 H20 Cl N5 O2 S InChI=1S/C22H20ClN5O2S/c1
    -14(15-6-4-3-5-7-15)27-22
    -18-10-16(8-9-19(18)25-13
    -26-22)17-11-20(21(23)24-
    12-17)28-31(2,29)30/h3-14
    ,28H,1-2H3,(H,25,26,27)/t
    14-/m1/s1;
    LPJIZDSOUGHTNB-CQSZACIVSA-N    		 CC(c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)
    Cl)NS(=O)(=O)C; C[CH](Nc1ncnc2ccc(cc12)c
    3cnc(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4; Clc
    1ncc(cc1NS(C)(=O)=O)c1cc2c(NC(C)c3ccccc3
    )ncnc2cc1; C[C@@H](Nc1ncnc2ccc(cc12)c3cn
    c(Cl)c(N[S](C)(=O)=O)c3)c4ccccc4; C[C@H]
    (c1ccccc1)Nc2c3cc(ccc3ncn2)c4cc(c(nc4)Cl
    )NS(=O)(=O)C    		 N-[(5P)-2-chloro-5-(4-{[(1R)-1-phenylethyl]amino}quinazolin-6-yl)pyridin-3-yl]methanesulfonamide
    17670
    D0E    		 2 C22 H29 N3 O4 InChI=1S/C22H29N3O4/c1-27
    -20-7-6-17(16-21(20)29-18
    -4-2-3-5-18)19-8-10-25(23
    -19)11-9-22(26)24-12-14-2
    8-15-13-24/h6-8,10,16,18H
    ,2-5,9,11-15H2,1H3;
    LZJDBIMGCFIYOI-UHFFFAOYSA-N    		 COc1ccc(cc1OC2CCCC2)c3ccn(n3)CCC(=O)N4CC
    OCC4; COc1ccc(cc1OC2CCCC2)c3ccn(CCC(=O)N
    4CCOCC4)n3    		 3-[3-(3-cyclopentyloxy-4-methoxy-phenyl)pyrazol-1-yl]-1-morpholin-4-yl-propan-1-one
    17671
    D0F    		 2 C23 H32 N2 O4 InChI=1S/C23H32N2O4/c26-2
    1(14-13-17-8-3-1-4-9-17)2
    5-15-7-12-20(25)22(27)24-
    19(23(28)29)16-18-10-5-2-
    6-11-18/h2,5-6,10-11,17,1
    9-20H,1,3-4,7-9,12-16H2,(
    H,24,27)(H,28,29)/t19-,20
    -/m0/s1;
    FYUKGHZWIUVSTO-PMACEKPBSA-N    		 c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)[C@@H]2CC
    CN2C(=O)CCC3CCCCC3; c1ccc(cc1)CC(C(=O)O)
    NC(=O)C2CCCN2C(=O)CCC3CCCCC3; OC(=O)[CH]
    (Cc1ccccc1)NC(=O)[CH]2CCCN2C(=O)CCC3CCCC
    C3; OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]2C
    CCN2C(=O)CCC3CCCCC3    		 (2S)-2-[[(2S)-1-(3-cyclohexylpropanoyl)pyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid;
    N-(3-cyclohexylpropanoyl)-L-prolyl-L-phenylalanine
    17672
    D0G
    ZINC000004556937    		 2 C17 H34 O2 InChI=1S/C17H34O2/c1-3-16
    (2)14-12-10-8-6-4-5-7-9-1
    1-13-15-17(18)19/h16H,3-1
    5H2,1-2H3,(H,18,19)/t16-/
    m0/s1;
    FXUKWLSZZHVEJD-INIZCTEOSA-N    		 CCC(C)CCCCCCCCCCCCC(=O)O; CC[C@H](C)CCCC
    CCCCCCCCC(=O)O; CC[C@H](C)CCCCCCCCCCCCC(
    O)=O; C(CCCCCCCCCCC(C)CC)CC(O)=O; CC[CH]
    (C)CCCCCCCCCCCCC(O)=O    		 (14S)-14-methylhexadecanoic acid
    17673
    D0H
    CHEMBL3329291
    ZINC000144675530    		 1 C23 H25 N5 O2 InChI=1S/C23H25N5O2/c1-4-
    24-23(30)28-21-13-20(26-1
    7-9-5-7-15(2)11-17)19(14-
    25-21)22(29)27-18-10-6-8-
    16(3)12-18/h5-14H,4H2,1-3
    H3,(H,27,29)(H3,24,25,26,
    28,30);
    XQEFOQFUHGWPSD-UHFFFAOYSA-N    		 CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccc(c2)C)Nc
    3cccc(c3)C; CCNC(=O)Nc1cc(Nc2cccc(C)c2)c
    (cn1)C(=O)Nc3cccc(C)c3    		 6-(ethylcarbamoylamino)-~{N}-(3-methylphenyl)-4-[(3-methylphenyl)amino]pyridine-3-carboxamide
    17674
    D0I    		 4 C18 H21 N O InChI=1S/C18H21NO/c20-15-
    18(17-9-5-2-6-10-17)11-12
    -19(14-18)13-16-7-3-1-4-8
    -16/h1-10,20H,11-15H2/t18
    -/m1/s1;
    SEKWWCPJXPJZKJ-GOSISDBHSA-N    		 c1ccc(cc1)CN2CC[C@@](C2)(CO)c3ccccc3; OC
    [C]1(CCN(Cc2ccccc2)C1)c3ccccc3; c1ccc(cc
    1)CN2CCC(C2)(CO)c3ccccc3; OC[C@]1(CCN(Cc
    2ccccc2)C1)c3ccccc3    		 [(3~{R})-3-phenyl-1-(phenylmethyl)pyrrolidin-3-yl]methanol
    17675
    D0J    		 2 C19 H36 N4 O5 InChI=1S/C19H36N4O5/c1-28
    -14-15-11-23(21-20-15)10-
    8-6-4-2-3-5-7-9-22-12-17(
    25)19(27)18(26)16(22)13-2
    4/h11,16-19,24-27H,2-10,1
    2-14H2,1H3/t16-,17+,18-,1
    9-/m1/s1;
    XGVWMUFCIMYWGD-FCGDIQPGSA-N    		 COCc1cn(nn1)CCCCCCCCCN2CC(C(C(C2CO)O)O)O
    ; COCc1cn(nn1)CCCCCCCCCN2C[C@@H]([C@H]([
    C@@H]([C@H]2CO)O)O)O; COCc1cn(CCCCCCCCCN
    2C[CH](O)[CH](O)[CH](O)[CH]2CO)nn1; COCc
    1cn(CCCCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O
    )[C@H]2CO)nn1; C(N1CC(C(O)C(O)C1CO)O)CCC
    CCCCCn2cc(COC)nn2    		 (2R,3R,4R,5S)-2-(hydroxymethyl)-1-{9-[4-(methoxymethyl)-1H-1,2,3-triazol-1-yl]nonyl}piperidine-3,4,5-triol
    17676
    D0K
    CHEMBL4581035    		 1 C21 H22 N6 O3 InChI=1S/C21H22N6O3/c1-3-
    23-21(29)27-19-11-18(25-1
    4-6-8-16(30-2)9-7-14)17(1
    3-24-19)20(28)26-15-5-4-1
    0-22-12-15/h4-13H,3H2,1-2
    H3,(H,26,28)(H3,23,24,25,
    27,29);
    FSOAZMGZMXDGQX-UHFFFAOYSA-N    		 CCNC(=O)Nc1cc(c(cn1)C(=O)Nc2cccnc2)Nc3cc
    c(cc3)OC; CCNC(=O)Nc1cc(Nc2ccc(OC)cc2)c(
    cn1)C(=O)Nc3cccnc3    		 6-(ethylcarbamoylamino)-4-[(4-methoxyphenyl)amino]-~{N}-pyridin-3-yl-pyridine-3-carboxamide
    17677
    D0L    		 24 C21 H32 N2 O3 InChI=1S/C21H32N2O3/c1-2-
    3-4-5-9-14-23-15-10-13-19
    (23)20(24)22-18(21(25)26)
    16-17-11-7-6-8-12-17/h6-8
    ,11-12,18-19H,2-5,9-10,13
    -16H2,1H3,(H,22,24)(H,25,
    26)/t18-,19-/m0/s1;
    UZXMNGCHFSENBI-OALUTQOASA-N    		 CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](Cc2ccccc2
    )C(=O)O; CCCCCCCN1CCC[C@H]1C(=O)N[C@@H](
    Cc2ccccc2)C(O)=O; CCCCCCCN1CCC[CH]1C(=O)
    N[CH](Cc2ccccc2)C(O)=O; CCCCCCCN1CCCC1C(
    =O)NC(Cc2ccccc2)C(=O)O    		 (2S)-2-[[(2S)-1-heptylpyrrolidin-2-yl]carbonylamino]-3-phenyl-propanoic acid
    17678
    D0M
    CHEMBL14178
    ZINC000005023935    		 0 C5 H13 N InChI=1S/C5H13N/c1-3-5(6)
    4-2/h5H,3-4,6H2,1-2H3;
    PQPFFKCJENSZKL-UHFFFAOYSA-N    		 CCC(CC)N; NC(CC)CC; CCC(N)CC pentan-3-amine
    17679
    D0N    		 0 C12 H21 F O10 InChI=1S/C12H21FO10/c13-5
    -7(17)11(20)21-4(2-15)10(
    5)23-12-9(19)8(18)6(16)3(
    1-14)22-12/h3-12,14-20H,1
    -2H2/t3-,4-,5-,6-,7-,8+,9
    -,10-,11+,12-/m1/s1;
    VTFMBBVCESUVNC-MZIZBZDASA-N    		 C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C
    @@H]2[C@H](O[C@@H]([C@@H]([C@H]2F)O)O)CO
    )O)O)O)O; C(C1C(C(C(C(O1)OC2C(OC(C(C2F)O
    )O)CO)O)O)O)O; OC[CH]1O[CH](O[CH]2[CH](F
    )[CH](O)[CH](O)O[CH]2CO)[CH](O)[CH](O)[C
    H]1O; OC[C@H]1O[C@H](O[C@H]2[C@H](F)[C@@
    H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](
    O)[C@@H]1O    		 (2~{R},3~{R},4~{S},5~{S},6~{R})-2-[(2~{R},3~{R},4~{R},5~{S},6~{S})-4-fluoranyl-2-(hydroxymethyl)-5,6-bis(oxidanyl)oxan- 3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
    17680
    D0O
    CHEMBL4540985    		 1 C25 H42 O5 S InChI=1S/C25H42O5S/c1-16(
    5-10-23(26)27)20-8-9-21-1
    9-7-6-17-15-18(30-31(4,28
    )29)11-13-24(17,2)22(19)1
    2-14-25(20,21)3/h16-22H,5
    -15H2,1-4H3,(H,26,27)/t16
    -,17-,18-,19+,20-,21+,22+
    ,24+,25-/m1/s1;
    QKDRPUDDQCLYDP-ULCLHEGSSA-N    		 C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@@H]3CC[
    C@@H]4C[C@@H](CC[C@]4(C)[C@H]3CC[C@]12C)
    O[S](C)(=O)=O; C[CH](CCC(O)=O)[CH]1CC[CH
    ]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]1
    2C)O[S](C)(=O)=O; C[C@H](CCC(=O)O)[C@H]1
    CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C
    @@]3(CC[C@H](C4)OS(=O)(=O)C)C)C; CC(CCC(
    =O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OS(=O)
    (=O)C)C)C    		 (4~{R})-4-[(3~{R},5~{R},8~{R},9~{S},10~{S},13~{R},14~{S},17~{R})-10,13-dimethyl-3-methylsulfonyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1~{H}-cyclopenta[a]phenanthren-17-yl]pentanoic acid
    17681
    D0P    		 1 C14 H11 F2 N O2 S InChI=1S/C14H11F2NO2S/c15
    -9-2-3-10(11(16)6-9)8-1-4
    -13(18)12(5-8)17-14(19)7-
    20/h1-6,18,20H,7H2,(H,17,
    19);
    LYFMUHLLGBRDOD-UHFFFAOYSA-N    		 c1cc(c(cc1c2ccc(cc2F)F)NC(=O)CS)O; c2(cc
    c(c1ccc(c(NC(CS)=O)c1)O)c(c2)F)F; Oc1ccc
    (cc1NC(=O)CS)c2ccc(F)cc2F    		 N-(2',4'-difluoro-4-hydroxy[1,1'-biphenyl]-3-yl)-2-sulfanylacetamide
    17682
    D0Q
    ZINC000000391256    		 6 C12 H14 N2 O2 InChI=1S/C12H14N2O2/c1-7-
    2-3-11-9(4-7)8(6-14-11)5-
    10(13)12(15)16/h2-4,6,10,
    14H,5,13H2,1H3,(H,15,16)/
    t10-/m0/s1;
    HUNCSWANZMJLPM-JTQLQIEISA-N    		 Cc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N; C
    c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N; Cc1ccc2
    [nH]cc(C[C@H](N)C(O)=O)c2c1; Cc1ccc2[nH]
    cc(C[CH](N)C(O)=O)c2c1    		 5-methyl-L-tryptophan
    17683
    D0R
    CHEMBL3544848
    ZINC000072131153    		 1 C32 H45 N5 O3 S InChI=1S/C32H45N5O3S/c1-2
    1(2)29(36-32(40)37(5)19-2
    6-20-41-31(35-26)22(3)4)3
    0(39)34-25(16-23-12-8-6-9
    -13-23)18-28(38)27(33)17-
    24-14-10-7-11-15-24/h6-15
    ,20-22,25,27-29,38H,16-19
    ,33H2,1-5H3,(H,34,39)(H,3
    6,40)/t25-,27-,28-,29-/m0
    /s1;
    IQKWCORIMSRQGZ-AMEOFWRWSA-N    		 O=C(NC(Cc1ccccc1)CC(O)C(N)Cc2ccccc2)C(NC
    (=O)N(Cc3nc(sc3)C(C)C)C)C(C)C; CC(C)[CH]
    (NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[CH](C[
    CH](O)[CH](N)Cc2ccccc2)Cc3ccccc3; CC(C)[
    C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@
    H](C[C@H](O)[C@@H](N)Cc2ccccc2)Cc3ccccc3
    ; CC(C)c1nc(cs1)CN(C)C(=O)N[C@@H](C(C)C)
    C(=O)N[C@@H](Cc2ccccc2)C[C@@H]([C@H](Cc3
    ccccc3)N)O; CC(C)c1nc(cs1)CN(C)C(=O)NC(C
    (C)C)C(=O)NC(Cc2ccccc2)CC(C(Cc3ccccc3)N)
    O    		 N-[(2S,4S,5S)-5-amino-4-hydroxy-1,6-diphenylhexan-2-yl]-N~2~-(methyl{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}carbamoyl)-L-valinamide;
    desthiazolylmethyloxycarbonyl ritonavir
    17684
    D0S
    CHEMBL4210359    		 4 C26 H31 N7 O2 S InChI=1S/C26H31N7O2S/c1-4
    -31(5-2)17(3)13-27-26(35)
    18-11-22(29-24(12-18)32-1
    5-19(34)16-32)20-14-28-33
    -9-8-21(30-25(20)33)23-7-
    6-10-36-23/h6-12,14,17,19
    ,34H,4-5,13,15-16H2,1-3H3
    ,(H,27,35)/t17-/m0/s1;
    OFBABNCAYHDFSH-KRWDZBQOSA-N    		 c5(c4ccn3c(c(c2nc(N1CC(O)C1)cc(C(NCC(C)N
    (CC)CC)=O)c2)cn3)n4)cccs5; CCN(CC)[C@@H]
    (C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(nc23)c4sc
    cc4)N5CC(O)C5; CCN(CC)C(C)CNC(=O)c1cc(nc
    (c1)N2CC(C2)O)c3cnn4c3nc(cc4)c5cccs5; CC
    N(CC)[CH](C)CNC(=O)c1cc(nc(c1)c2cnn3ccc(
    nc23)c4sccc4)N5CC(O)C5; CCN(CC)[C@@H](C)
    CNC(=O)c1cc(nc(c1)N2CC(C2)O)c3cnn4c3nc(c
    c4)c5cccs5    		 N-[(2S)-2-(diethylamino)propyl]-2-(3-hydroxyazetidin-1-yl)-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide
    17685
    D0T
    ZINC000098208779    		 4 C29 H30 N2 O7 InChI=1S/C29H30N2O7/c1-31
    (16-20-9-5-6-10-23(20)28(
    34)30-15-19-7-3-2-4-8-19)
    17-21-11-13-24-27(26(21)2
    9(35)36)37-18-22(38-24)12
    -14-25(32)33/h2-11,13,22H
    ,12,14-18H2,1H3,(H,30,34)
    (H,32,33)(H,35,36)/t22-/m
    0/s1;
    RDFKANMJCXGBBA-QFIPXVFZSA-N    		 O=C(NCc1ccccc1)c2ccccc2CN(C)Cc4ccc3OC(CO
    c3c4C(=O)O)CCC(=O)O; CN(Cc1ccccc1C(=O)NC
    c2ccccc2)Cc3ccc4O[CH](CCC(O)=O)COc4c3C(O
    )=O; CN(Cc1ccccc1C(=O)NCc2ccccc2)Cc3ccc4
    c(c3C(=O)O)OCC(O4)CCC(=O)O; CN(Cc1ccccc1
    C(=O)NCc2ccccc2)Cc3ccc4O[C@@H](CCC(O)=O)
    COc4c3C(O)=O; CN(Cc1ccccc1C(=O)NCc2ccccc
    2)Cc3ccc4c(c3C(=O)O)OC[C@@H](O4)CCC(=O)O    		 (2S)-2-(3-hydroxy-3-oxopropyl)-6-[[methyl-[[2-[(phenylmethyl)carbamoyl]phenyl]methyl]amino]methyl]-2,3-dihydro-1,4-benzodioxine-5-carboxylic acid
    17686
    D0U
    ZINC000031771101    		 1 C7 H7 N O2 S InChI=1S/C7H7NO2S/c8-4-1-
    2-5(7(9)10)6(11)3-4/h1-3,
    11H,8H2,(H,9,10);
    QTXSDPJOPCWEME-UHFFFAOYSA-N    		 c1cc(c(cc1N)S)C(=O)O; Nc1ccc(C(O)=O)c(S)
    c1    		 4-azanyl-2-sulfanyl-benzoic acid
    17687
    D0V    		 4 C26 H19 Cl F N3 O2 S2 InChI=1S/C26H19ClFN3O2S2/
    c27-19-4-1-2-5-21(19)35-2
    4-20(32)14-26(31-25(24)33
    ,16-12-13-34-15-16)22-6-3
    -7-23(30-22)29-18-10-8-17
    (28)9-11-18/h1-13,15,32H,
    14H2,(H,29,30)(H,31,33)/t
    26-/m1/s1;
    DWLKRUDKKCFGMS-AREMUKBSSA-N    		 c1ccc(c(c1)SC2=C(C[C@@](NC2=O)(c3ccsc3)c
    4cccc(n4)Nc5ccc(cc5)F)O)Cl; OC1=C(Sc2ccc
    cc2Cl)C(=O)N[C@](C1)(c3cscc3)c4cccc(Nc5c
    cc(F)cc5)n4; c1ccc(c(c1)SC2=C(CC(NC2=O)(
    c3ccsc3)c4cccc(n4)Nc5ccc(cc5)F)O)Cl; OC1
    =C(Sc2ccccc2Cl)C(=O)N[C](C1)(c3cscc3)c4c
    ccc(Nc5ccc(F)cc5)n4; C=1(C(=O)NC(CC=1O)(
    c2ccsc2)c3cccc(n3)Nc4ccc(cc4)F)Sc5ccccc5
    Cl    		 (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
    17688
    D0W
    CHEMBL4462603    		 4 C25 H33 N3 O10 InChI=1S/C25H33N3O10/c1-1
    4(29)27-18(11-20(31)32)21
    (33)26-13-16(22(34)35)12-
    25(8-2-3-9-25)24(38)28-19
    (23(36)37)10-15-4-6-17(30
    )7-5-15/h4-7,16,18-19,30H
    ,2-3,8-13H2,1H3,(H,26,33)
    (H,27,29)(H,28,38)(H,31,3
    2)(H,34,35)(H,36,37)/t16-
    ,18-,19-/m0/s1;
    ZQIWHIVXBQEYTN-WDSOQIARSA-N    		 CC(=O)NC(CC(=O)O)C(=O)NCC(CC1(CCCC1)C(=O
    )NC(Cc2ccc(cc2)O)C(=O)O)C(=O)O; CC(=O)N[
    C@@H](CC(O)=O)C(=O)NC[C@H](CC1(CCCC1)C(=
    O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)C(O)=O; CC
    (=O)N[C@@H](CC(=O)O)C(=O)NC[C@H](CC1(CCC
    C1)C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)C(=O
    )O; CC(=O)N[CH](CC(O)=O)C(=O)NC[CH](CC1(
    CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C(O
    )=O    		 Sampatrilat-Asp
    17689
    D0X    		 1 C16 H22 Cl2 N3 P Ru InChI=1S/C10H10.C6H12N3P.
    2ClH.Ru/c1-8(2)10-6-4-9(3
    )5-7-10;1-7-2-9-3-8(1)5-1
    0(4-7)6-9;;;/h8H,1-3H3;1-
    6H2;2*1H;/q;;;;+1/p-1;
    HCFRVYRXZWDWIV-UHFFFAOYSA-M    		 CC(C)C12=C3[Ru]1456(C2=C4C5(=C63)C)([P]7
    8CN9CN(C7)CN(C9)C8)(Cl)Cl; CC(C)C1=CC=C(
    C)C=C1.Cl[Ru]Cl.C2N3CN4CN2CP(C3)C4    		 [Ru(eta(6)-p-cymene)Cl-2(pta)
    17690
    D0Y
    CHEMBL5177632    		 4 C27 H19 Cl F N O3 S2 InChI=1S/C27H19ClFNO3S2/c
    28-22-6-1-2-7-24(22)35-25
    -23(31)15-27(33-26(25)32,
    18-12-13-34-16-18)17-4-3-
    5-21(14-17)30-20-10-8-19(
    29)9-11-20/h1-14,16,30-31
    H,15H2/t27-/m1/s1;
    QPBCHTHNMVCMPG-HHHXNRCGSA-N    		 OC1=C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3cscc3)
    c4cccc(Nc5ccc(F)cc5)c4; C=1(C(=O)OC(CC=1
    O)(c3cc(Nc2ccc(cc2)F)ccc3)c4ccsc4)Sc5ccc
    cc5Cl; c1ccc(c(c1)SC2=C(C[C@@](OC2=O)(c3
    cccc(c3)Nc4ccc(cc4)F)c5ccsc5)O)Cl; c1ccc
    (c(c1)SC2=C(CC(OC2=O)(c3cccc(c3)Nc4ccc(c
    c4)F)c5ccsc5)O)Cl; OC1=C(Sc2ccccc2Cl)C(=
    O)O[C@@](C1)(c3cscc3)c4cccc(Nc5ccc(F)cc5
    )c4    		 (6R)-3-[(2-chlorophenyl)sulfanyl]-6-{3-[(4-fluorophenyl)amino]phenyl}-4-hydroxy-6-(thiophen-3-yl)-5,6-dihydro-2H-pyran-2-one
    17691
    D0Z
    CHEMBL42583
    ZINC000003914644    		 4 C26 H40 N4 O9 S InChI=1S/C26H40N4O9S/c1-4
    0(38,39)30-20(6-2-5-13-27
    )22(32)28-16-18(23(33)34)
    15-26(11-3-4-12-26)25(37)
    29-21(24(35)36)14-17-7-9-
    19(31)10-8-17/h7-10,18,20
    -21,30-31H,2-6,11-16,27H2
    ,1H3,(H,28,32)(H,29,37)(H
    ,33,34)(H,35,36)/t18-,20-
    ,21-/m0/s1;
    LPUDGHQMOAHMMF-JBACZVJFSA-N    		 CS(=O)(=O)NC(CCCCN)C(=O)NCC(CC1(CCCC1)C(
    =O)NC(Cc2ccc(cc2)O)C(=O)O)C(=O)O; CS(=O)
    (=O)N[C@@H](CCCCN)C(=O)NC[C@H](CC1(CCCC1
    )C(=O)N[C@@H](Cc2ccc(cc2)O)C(=O)O)C(=O)O
    ; C[S](=O)(=O)N[CH](CCCCN)C(=O)NC[CH](CC
    1(CCCC1)C(=O)N[CH](Cc2ccc(O)cc2)C(O)=O)C
    (O)=O; C[S](=O)(=O)N[C@@H](CCCCN)C(=O)NC
    [C@H](CC1(CCCC1)C(=O)N[C@@H](Cc2ccc(O)cc
    2)C(O)=O)C(O)=O    		 Sampatrilat
    17692
    D10
    CHEMBL134537
    ZINC000001648227    		 0 C10 H22 InChI=1S/C10H22/c1-3-5-7-
    9-10-8-6-4-2/h3-10H2,1-2H
    3;
    DIOQZVSQGTUSAI-UHFFFAOYSA-N    		 CCCCCCCCCC; C(CCCCCCCC)C DECANE
    17693
    D11
    DB02482
    ZINC000001574932    		 0 C4 H10 N O6 P InChI=1S/C4H10NO6P/c1-2(3
    (5)4(6)7)11-12(8,9)10/h2-
    3H,5H2,1H3,(H,6,7)(H2,8,9
    ,10)/t2-,3+/m0/s1;
    USRGIUJOYOXOQJ-STHAYSLISA-N    		 C[CH](O[P](O)(O)=O)[CH](N)C(O)=O; O=P(O)
    (O)OC(C(N)C(=O)O)C; C[C@H](O[P](O)(O)=O)
    [C@@H](N)C(O)=O; CC(C(C(=O)O)N)OP(=O)(O)
    O; C[C@@H]([C@H](C(=O)O)N)OP(=O)(O)O    		 D-PHOSPHOTHREONINE;
    O-PHOSPHONO-D-THREONINE
    17694
    D12
    CHEMBL30959
    ZINC000001531085    		 1 C12 H26 InChI=1S/C12H26/c1-3-5-7-
    9-11-12-10-8-6-4-2/h3-12H
    2,1-2H3;
    SNRUBQQJIBEYMU-UHFFFAOYSA-N    		 C(CCCCCCCC)CCC; CCCCCCCCCCCC DODECANE
    17695
    D13
    DB07607
    ZINC000002386760    		 0 C21 H16 I N3 O S InChI=1S/C21H16IN3OS/c1-2
    7(26)18-7-5-15(6-8-18)21-
    24-19(14-9-11-23-12-10-14
    )20(25-21)16-3-2-4-17(22)
    13-16/h2-13H,1H3,(H,24,25
    )/t27-/m1/s1;
    RXDZANYWRNIAOR-HHHXNRCGSA-N    		 CS(=O)c1ccc(cc1)c2[nH]c(c(n2)c3ccncc3)c4
    cccc(c4)I; C[S@@](=O)c1ccc(cc1)c2[nH]c(c
    3cccc(I)c3)c(n2)c4ccncc4; C[S@@](=O)c1cc
    c(cc1)c2[nH]c(c(n2)c3ccncc3)c4cccc(c4)I;
    C[S](=O)c1ccc(cc1)c2[nH]c(c3cccc(I)c3)c
    (n2)c4ccncc4; Ic4cccc(c2c(nc(c1ccc(S(=O)
    C)cc1)n2)c3ccncc3)c4    		 4-[5-(3-IODO-PHENYL)-2-(4-METHANESULFINYL-PHENYL)-1H-IMIDAZOL-4-YL]-PYRIDINE
    17696
    D14
    CHEMBL593603
    ZINC000049756541    		 1 C26 H29 Cl N6 O3 S InChI=1S/C26H29ClN6O3S/c1
    -32(2)26(36)15-5-7-18(29-
    23(34)20-9-14-4-6-17(27)8
    -16(14)11-28-20)19(10-15)
    30-24(35)25-31-21-12-33(3
    )13-22(21)37-25/h4,6,8-9,
    11,15,18-19H,5,7,10,12-13
    H2,1-3H3,(H,29,34)(H,30,3
    5)/t15-,18-,19+/m0/s1;
    GZCKMZURFJCTJE-ZYSHUDEJSA-N    		 C[N@@]1Cc2c(sc(n2)C(=O)N[C@@H]3C[C@H](CC
    [C@@H]3NC(=O)c4cc5ccc(cc5cn4)Cl)C(=O)N(C
    )C)C1; CN1Cc2sc(nc2C1)C(=O)N[CH]3C[CH](C
    C[CH]3NC(=O)c4cc5ccc(Cl)cc5cn4)C(=O)N(C)
    C; CN1Cc2c(sc(n2)C(=O)NC3CC(CCC3NC(=O)c4
    cc5ccc(cc5cn4)Cl)C(=O)N(C)C)C1; CN1Cc2sc
    (nc2C1)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=
    O)c4cc5ccc(Cl)cc5cn4)C(=O)N(C)C; Clc2ccc
    1cc(ncc1c2)C(=O)NC5CCC(C(=O)N(C)C)CC5NC(
    =O)c3nc4c(s3)CN(C4)C    		 7-chloro-N-[(1S,2R,4S)-4-(dimethylcarbamoyl)-2-{[(5-methyl-5,6-dihydro-4H-pyrrolo[3,4-d][1,3]thiazol-2-yl)carbonyl]amino}cyclohexyl]isoquinoline-3-carboxamide
    17697
    D15
    DB07608
    ZINC000053683107    		 9 C24 H22 Cl N5 O2 InChI=1S/C24H22ClN5O2/c25
    -17-8-4-7-16(13-17)19(11-
    12-26)24(32)27-18-9-10-21
    -20(14-18)22(30-29-21)28-
    23(31)15-5-2-1-3-6-15/h1-
    10,13-14,19H,11-12,26H2,(
    H,27,32)(H2,28,29,30,31)/
    t19-/m0/s1;
    JDGOPNUGILVNJZ-IBGZPJMESA-N    		 c1ccc(cc1)C(=O)Nc2c3cc(ccc3[nH]n2)NC(=O)
    [C@@H](CCN)c4cccc(c4)Cl; NCC[C@H](C(=O)N
    c1ccc2[nH]nc(NC(=O)c3ccccc3)c2c1)c4cccc(
    Cl)c4; Clc1cccc(c1)C(C(=O)Nc2cc3c(cc2)nn
    c3NC(=O)c4ccccc4)CCN; c1ccc(cc1)C(=O)Nc2
    c3cc(ccc3[nH]n2)NC(=O)C(CCN)c4cccc(c4)Cl
    ; NCC[CH](C(=O)Nc1ccc2[nH]nc(NC(=O)c3ccc
    cc3)c2c1)c4cccc(Cl)c4    		 N-(5-{[(2S)-4-amino-2-(3-chlorophenyl)butanoyl]amino}-1H-indazol-3-yl)benzamide
    17698
    D16
    CHEMBL225071
    DB00293
    ZINC000003832372    		 63 C21 H22 N4 O6 S InChI=1S/C21H22N4O6S/c1-1
    1-22-14-4-3-12(9-13(14)19
    (28)23-11)10-25(2)17-7-6-
    16(32-17)20(29)24-15(21(3
    0)31)5-8-18(26)27/h3-4,6-
    7,9,15H,5,8,10H2,1-2H3,(H
    ,24,29)(H,26,27)(H,30,31)
    (H,22,23,28)/t15-/m0/s1;
    IVTVGDXNLFLDRM-HNNXBMFYSA-N    		 O=C(c3sc(N(C)Cc2ccc1NC(=NC(=O)c1c2)C)cc3
    )NC(C(=O)O)CCC(=O)O; CN(Cc1ccc2NC(=NC(=O
    )c2c1)C)c3sc(cc3)C(=O)N[CH](CCC(O)=O)C(O
    )=O; CC1=NC(=O)c2cc(ccc2N1)CN(C)c3ccc(s3
    )C(=O)N[C@@H](CCC(=O)O)C(=O)O; CN(Cc1ccc
    2NC(=NC(=O)c2c1)C)c3sc(cc3)C(=O)N[C@@H](
    CCC(O)=O)C(O)=O; CC1=NC(=O)c2cc(ccc2N1)C
    N(C)c3ccc(s3)C(=O)NC(CCC(=O)O)C(=O)O    		 TOMUDEX;
    ZD1694;
    Raltitrexed
    17699
    D17
    ZINC000058661048    		 1 C23 H21 N3 O6 S2 InChI=1S/C23H21N3O6S2/c27
    -19(28)9-8-17(22(31)32)25
    -20(29)15-3-1-2-14(10-15)
    12-24-16-6-4-13(5-7-16)11
    -18-21(30)26-23(33)34-18/
    h1-7,10-11,17,24H,8-9,12H
    2,(H,25,29)(H,27,28)(H,31
    ,32)(H,26,30,33)/b18-11-/
    t17-/m0/s1;
    ISIOCNFLEMFKTN-PBXDPIQXSA-N    		 O=C1C(\SC(=S)N1)=C\c3ccc(NCc2cc(C(=O)NC(
    C(=O)O)CCC(=O)O)ccc2)cc3; c1cc(cc(c1)C(=
    O)NC(CCC(=O)O)C(=O)O)CNc2ccc(cc2)C=C3C(=
    O)NC(=S)S3; OC(=O)CC[C@H](NC(=O)c1cccc(C
    Nc2ccc(cc2)\C=C3/SC(=S)NC3=O)c1)C(O)=O;
    c1cc(cc(c1)C(=O)N[C@@H](CCC(=O)O)C(=O)O)
    CNc2ccc(cc2)\C=C/3\C(=O)NC(=S)S3; OC(=O)
    CC[CH](NC(=O)c1cccc(CNc2ccc(cc2)C=C3SC(=
    S)NC3=O)c1)C(O)=O    		 N-({3-[({4-[(Z)-(4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl}amino)methyl]phenyl}carbonyl)-L-glutamic acid
    17700
    D18
    ZINC000019329252    		 0 C24 H32 N4 O InChI=1S/C24H32N4O/c1-15(
    2)27-23(25)19-9-5-17(6-10
    -19)21-13-14-22(29-21)18-
    7-11-20(12-8-18)24(26)28-
    16(3)4/h5-16,23-24,27-28H
    ,25-26H2,1-4H3/t23-,24+;
    MLUJKSDBDBJFEG-PSWAGMNNSA-N    		 CC(C)N[CH](N)c1ccc(cc1)c2oc(cc2)c3ccc(cc
    3)[CH](N)NC(C)C; CC(C)NC(c1ccc(cc1)c2ccc
    (o2)c3ccc(cc3)C(N)NC(C)C)N; CC(C)N[C@H](
    N)c1ccc(cc1)c2oc(cc2)c3ccc(cc3)[C@H](N)N
    C(C)C; o1c(ccc1c2ccc(cc2)C(N)NC(C)C)c3cc
    c(cc3)C(N)NC(C)C    		 2,5-BIS{[4-(N-ISOPROPYL)DIAMINOMETHYL]PHENYL}FURAN;
    FURAMIDINE DERIVATIVE
    17701
    D19
    ZINC000019329485    		 0 C24 H28 N4 O InChI=1S/C24H28N4O/c25-23
    (27-19-9-10-19)17-5-1-15(
    2-6-17)21-13-14-22(29-21)
    16-3-7-18(8-4-16)24(26)28
    -20-11-12-20/h1-8,13-14,1
    9-20,23-24,27-28H,9-12,25
    -26H2/t23-,24+;
    YKBBTHHMEIPZMC-PSWAGMNNSA-N    		 N[CH](NC1CC1)c2ccc(cc2)c3oc(cc3)c4ccc(cc
    4)[CH](N)NC5CC5; o1c(ccc1c2ccc(cc2)C(N)N
    C3CC3)c4ccc(cc4)C(N)NC5CC5; N[C@@H](NC1C
    C1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[C@H](N)
    NC5CC5; c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)
    NC4CC4)C(N)NC5CC5    		 2,5-BIS{[4-(N-CYCLOPROPYLDIAMINOMETHYL)PHENYL]}FURAN;
    FURAMIDINE DERIVATIVE
    17702
    D1A
    ZINC000095920524    		 1 C18 H17 N7 O3 InChI=1S/C18H17N7O3/c1-10
    (23-24-18(19)20)11-5-7-13
    (8-6-11)21-17(26)14-9-12-
    3-2-4-15(25(27)28)16(12)2
    2-14/h2-9,22H,1H3,(H,21,2
    6)(H4,19,20,24)/b23-10+;
    ZKHRFTLMLVMQMS-AUEPDCJTSA-N    		 CC(=NNC(N)=N)c1ccc(NC(=O)c2[nH]c3c(cccc3
    [N+]([O-])=O)c2)cc1; CC(=NNC(=N)N)c1ccc(
    cc1)NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O-]
    ; [O-][N+](=O)c1cccc2c1nc(c2)C(=O)Nc3ccc
    (\C(=N\NC(=[N@H])N)C)cc3; CC(=N\NC(N)=N)
    /c1ccc(NC(=O)c2[nH]c3c(cccc3[N+]([O-])=O
    )c2)cc1; [H]/N=C(\N)/N/N=C(\C)/c1ccc(cc1
    )NC(=O)c2cc3cccc(c3[nH]2)[N+](=O)[O-]    		 N-[4-[(E)-N-carbamimidamido-C-methyl-carbonimidoyl]phenyl]-7-nitro-1H-indole-2-carboxamide
    17703
    D1B
    CHEMBL1232046
    ZINC000005974203    		 0 C19 H16 N6 S InChI=1S/C19H16N6S/c20-17
    (21)11-3-1-10(2-4-11)15-7
    -8-16(26-15)19-24-13-6-5-
    12(18(22)23)9-14(13)25-19
    /h1-9H,(H3,20,21)(H3,22,2
    3)(H,24,25);
    MSQVFIHMHRAMOC-UHFFFAOYSA-N    		 NC(=N)c1ccc(cc1)c2sc(cc2)c3[nH]c4cc(ccc4
    n3)C(N)=N; [H]N=C(c1ccc2c(c1)[nH]c(n2)c3
    ccc(s3)c4ccc(cc4)C(=N)N)N; n2c1c(cc(C(=[
    N@H])N)cc1)nc2c3sc(cc3)c4ccc(C(=[N@H])N)
    cc4; [H]/N=C(/c1ccc2c(c1)[nH]c(n2)c3ccc(
    s3)c4ccc(cc4)C(=N)N)\N    		 2-(5-{4-[AMINO(IMINO)METHYL]PHENYL}-2-THIENYL)-1H-BENZIMIDAZOLE-6- CARBOXIMIDAMIDE DIHYDROCHLORIDE
    17704
    D1C
    ZINC000095920769    		 1 C16 H19 F3 N4 O4 S2 InChI=1S/C16H19F3N4O4S2/c
    17-14-7-16(19)15(18)6-11(
    14)5-12(20)9-23-29(26,27)
    22-8-10-1-3-13(4-2-10)28(
    21,24)25/h1-4,6-7,12,22-2
    3H,5,8-9,20H2,(H2,21,24,2
    5)/t12-/m1/s1;
    DJEOZKIXGQHLQG-GFCCVEGCSA-N    		 N[CH](CN[S](=O)(=O)NCc1ccc(cc1)[S](N)(=O
    )=O)Cc2cc(F)c(F)cc2F; c1cc(ccc1CNS(=O)(=
    O)NC[C@@H](Cc2cc(c(cc2F)F)F)N)S(=O)(=O)N
    ; c1cc(ccc1CNS(=O)(=O)NCC(Cc2cc(c(cc2F)F
    )F)N)S(=O)(=O)N; N[C@@H](CN[S](=O)(=O)NC
    c1ccc(cc1)[S](N)(=O)=O)Cc2cc(F)c(F)cc2F;
    O=S(=O)(N)c1ccc(cc1)CNS(=O)(=O)NCC(N)Cc
    2cc(F)c(F)cc2F    		 4-[({[(2R)-2-amino-3-(2,4,5-trifluorophenyl)propyl]sulfamoyl}amino)methyl]benzenesulfonamide
    17705
    D1D
    DB02693
    ZINC000000895503    		 0 C4 H8 O2 S2 InChI=1S/C4H8O2S2/c5-3-1-
    7-8-2-4(3)6/h3-6H,1-2H2/t
    3-,4-/m1/s1;
    YPGMOWHXEQDBBV-QWWZWVQMSA-N    		 O[C@@H]1CSSC[C@H]1O; O[CH]1CSSC[CH]1O; O
    C1CSSCC1O; C1C(C(CSS1)O)O; C1[C@H]([C@@H
    ](CSS1)O)O    		 (4S,5S)-1,2-DITHIANE-4,5-DIOL
    17706
    D1E    		 2 C26 H28 F2 N4 O2 InChI=1S/C26H28F2N4O2/c1-
    5-26(15-8-6-7-14(9-15)20-
    17(27)12-29-13-19(20)34-4
    )16-11-30-32-24(16)31-22-
    21(26)18(33)10-25(2,3)23(
    22)28/h6-9,11-13,18,23,33
    H,5,10H2,1-4H3,(H2,30,31,
    32)/t18-,23+,26+/m1/s1;
    GJDJJBSZMSTRQF-LZECLLPCSA-N    		 CCC1(c2c[nH]nc2NC3=C1C(CC(C3F)(C)C)O)c4c
    ccc(c4)c5c(cncc5F)OC; Fc1cncc(OC)c1c1ccc
    c(c1)C1(CC)c2c[NH]nc2NC=2C(F)C(C)(C)CC(O
    )C=21; CCC1(c2c[nH]nc2NC3=C1[C@@H](CC([C
    @H]3F)(C)C)O)c4cccc(c4)c5c(cncc5F)OC; CC
    [C]1(c2cccc(c2)c3c(F)cncc3OC)c4c[nH]nc4N
    C5=C1[CH](O)CC(C)(C)[CH]5F; CC[C@]1(c2cc
    cc(c2)c3c(F)cncc3OC)c4c[nH]nc4NC5=C1[C@H
    ](O)CC(C)(C)[C@H]5F    		 (4S,5R,8R)-4-ethyl-8-fluoro-4-[3-(3-fluoro-5-methoxypyridin-4-yl)phenyl]-7,7-dimethyl-4,5,6,7,8,9-hexahydro-2H-pyrazolo[3,4-b]quinolin-5-ol
    17707
    D1F
    CHEMBL2041077
    ZINC000084738787    		 1 C17 H24 N2 O7 InChI=1S/C17H24N2O7/c1-2-
    3-4-5-6-7-10-8-19(17(25)1
    8-15(10)24)16-14(23)13(22
    )12(21)11(9-20)26-16/h8,1
    1-14,16,20-23H,2-5,9H2,1H
    3,(H,18,24,25)/t11-,12-,1
    3+,14-,16-/m1/s1;
    ZIAKFTYLGUACKB-XYFZXANASA-N    		 CCCCCC#CC1=CN([CH]2O[CH](CO)[CH](O)[CH](
    O)[CH]2O)C(=O)NC1=O; CCCCCC#CC1=CN(C(=O)
    NC1=O)C2C(C(C(C(O2)CO)O)O)O; CCCCCC#CC1=
    CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([C@@H](
    [C@H](O2)CO)O)O)O; CCCCCC#CC1=CN([C@@H]2
    O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(=O)
    NC1=O; O=C1NC(=O)N(C=C1C#CCCCCC)C2OC(C(O
    )C(O)C2O)CO    		 1-(beta-D-glucopyranosyl)-5-(hept-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione
    17708
    D1G
    CHEMBL360998
    DB07609
    ZINC000013607151    		 4 C12 H14 N2 O InChI=1S/C12H14N2O/c1-14(
    2)9-11-5-6-12(15-11)10-4-
    3-7-13-8-10/h3-8H,9H2,1-2
    H3;
    PJHSLLRNPASXIS-UHFFFAOYSA-N    		 CN(C)Cc1oc(cc1)c2cccnc2; n2cccc(c1oc(cc1
    )CN(C)C)c2; CN(C)Cc1ccc(o1)c2cccnc2    		 N,N-DIMETHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
    17709
    D1H
    CHEMBL1232048
    ZINC000001090002    		 2 C16 H18 N8 O4 InChI=1S/C16H18N8O4/c1-19
    -7-17-11-9(19)13(25)23(15
    (27)21(11)3)5-6-24-14(26)
    10-12(18-8-20(10)2)22(4)1
    6(24)28/h7-8H,5-6H2,1-4H3;
    DHOOHIKQTUGDOW-UHFFFAOYSA-N    		 Cn1cnc2c1C(=O)N(C(=O)N2C)CCN3C(=O)c4c(nc
    n4C)N(C3=O)C; Cn1cnc2N(C)C(=O)N(CCN3C(=O
    )N(C)c4ncn(C)c4C3=O)C(=O)c12; O=C2c1n(cn
    c1N(C(=O)N2CCN4C(=O)N(c3ncn(c3C4=O)C)C)C
    )C    		 1,1'-ETHANE-1,2-DIYLBIS(3,7-DIMETHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE);
    1-(2-(THEOBROMINE-1-YL)ETHYL)-BROMINE
    17710
    D1I
    CHEMBL2041080
    ZINC000084671505    		 1 C17 H24 N2 O7 InChI=1S/C17H24N2O7/c1-2-
    3-4-5-10-6-9-7-19(17(24)1
    8-15(9)25-10)16-14(23)13(
    22)12(21)11(8-20)26-16/h6
    -7,11-14,16,20-23H,2-5,8H
    2,1H3/t11-,12-,13+,14-,16
    -/m1/s1;
    OPBPIQMYHFDOAO-XYFZXANASA-N    		 CCCCCC1=CC2=CN([C@@H]3O[C@H](CO)[C@@H](O
    )[C@H](O)[C@H]3O)C(=O)N=C2O1; CCCCCC1=CC
    2=CN(C(=O)N=C2O1)[C@H]3[C@@H]([C@H]([C@@
    H]([C@H](O3)CO)O)O)O; CCCCCC1=CC2=CN([CH
    ]3O[CH](CO)[CH](O)[CH](O)[CH]3O)C(=O)N=C
    2O1; CCCCCC1=CC2=CN(C(=O)N=C2O1)C3C(C(C(
    C(O3)CO)O)O)O; O=C1N=C3OC(=CC3=CN1C2OC(C
    (O)C(O)C2O)CO)CCCCC    		 3-(beta-D-glucopyranosyl)-6-pentylfuro[2,3-d]pyrimidin-2(3H)-one
    17711
    D1J
    CHEMBL2041076
    ZINC000084671502    		 1 C15 H20 N2 O7 InChI=1S/C15H20N2O7/c1-2-
    3-4-5-8-6-17(15(23)16-13(
    8)22)14-12(21)11(20)10(19
    )9(7-18)24-14/h6,9-12,14,
    18-21H,2-3,7H2,1H3,(H,16,
    22,23)/t9-,10-,11+,12-,14
    -/m1/s1;
    XHEMRIMZCOFGEX-YGEZULPYSA-N    		 CCCC#CC1=CN([CH]2O[CH](CO)[CH](O)[CH](O)
    [CH]2O)C(=O)NC1=O; O=C1NC(=O)N(C=C1C#CCC
    C)C2OC(C(O)C(O)C2O)CO; CCCC#CC1=CN(C(=O)
    NC1=O)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2
    )CO)O)O)O; CCCC#CC1=CN([C@@H]2O[C@H](CO)
    [C@@H](O)[C@H](O)[C@H]2O)C(=O)NC1=O; CCC
    C#CC1=CN(C(=O)NC1=O)C2C(C(C(C(O2)CO)O)O)
    O    		 1-(beta-D-glucopyranosyl)-5-(pent-1-yn-1-yl)pyrimidine-2,4(1H,3H)-dione
    17712
    D1K
    CHEMBL2041079
    ZINC000084671504    		 1 C15 H20 N2 O7 InChI=1S/C15H20N2O7/c1-2-
    3-8-4-7-5-17(15(22)16-13(
    7)23-8)14-12(21)11(20)10(
    19)9(6-18)24-14/h4-5,9-12
    ,14,18-21H,2-3,6H2,1H3/t9
    -,10-,11+,12-,14-/m1/s1;
    XKVQKUGUMPARLW-YGEZULPYSA-N    		 CCCC1=CC2=CN([C@@H]3O[C@H](CO)[C@@H](O)[
    C@H](O)[C@H]3O)C(=O)N=C2O1; CCCC1=CC2=CN
    ([CH]3O[CH](CO)[CH](O)[CH](O)[CH]3O)C(=O
    )N=C2O1; O=C1N=C3OC(=CC3=CN1C2OC(C(O)C(O
    )C2O)CO)CCC; CCCC1=CC2=CN(C(=O)N=C2O1)C3
    C(C(C(C(O3)CO)O)O)O; CCCC1=CC2=CN(C(=O)N
    =C2O1)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3
    )CO)O)O)O    		 3-(beta-D-glucopyranosyl)-6-propylfuro[2,3-d]pyrimidin-2(3H)-one
    17713
    D1L
    DB03781
    ZINC000005211621    		 4 C15 H12 Cl2 O4 InChI=1S/C15H12Cl2O4/c1-9
    (15(18)19)20-11-3-5-12(6-
    4-11)21-14-7-2-10(16)8-13
    (14)17/h2-9H,1H3,(H,18,19
    )/t9-/m1/s1;
    OOLBCHYXZDXLDS-SECBINFHSA-N    		 C[C@H](C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2Cl)Cl
    ; C[C@@H](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(O
    )=O; CC(C(=O)O)Oc1ccc(cc1)Oc2ccc(cc2Cl)C
    l; C[CH](Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1)C(O)
    =O; Clc2cc(Cl)ccc2Oc1ccc(OC(C(=O)O)C)cc1    		 2-[4-(2,4-DICHLOROPHENOXY)PHENOXY]PROPANOIC ACID
    17714
    D1M
    CHEMBL2041078
    ZINC000084671503    		 1 C12 H14 N2 O7 InChI=1S/C12H14N2O7/c1-2-
    5-3-14(12(20)13-10(5)19)1
    1-9(18)8(17)7(16)6(4-15)2
    1-11/h1,3,6-9,11,15-18H,4
    H2,(H,13,19,20)/t6-,7-,8+
    ,9-,11-/m1/s1;
    DSYJZEAWLKMMLW-ZBGLXGBJSA-N    		 C#CC1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@H]([
    C@@H]([C@H](O2)CO)O)O)O; O=C1NC(=O)N(C=C
    1C#C)C2OC(C(O)C(O)C2O)CO; C#CC1=CN(C(=O)
    NC1=O)C2C(C(C(C(O2)CO)O)O)O; OC[CH]1O[CH
    ]([CH](O)[CH](O)[CH]1O)N2C=C(C#C)C(=O)NC
    2=O; OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@
    @H]1O)N2C=C(C#C)C(=O)NC2=O    		 5-ethynyl-1-(beta-D-glucopyranosyl)pyrimidine-2,4(1H,3H)-dione;
    5-ethynyl-1-(beta-D-glucosyl)pyrimidine-2,4(1H,3H)-dione;
    5-ethynyl-1-(D-glucosyl)pyrimidine-2,4(1H,3H)-dione;
    5-ethynyl-1-(glucosyl)pyrimidine-2,4(1H,3H)-dione
    17715
    D1N
    CHEMBL204543
    DB07610
    ZINC000000407059    		 1 C10 H8 O2 InChI=1S/C10H8O2/c11-9-6-
    5-7-3-1-2-4-8(7)10(9)12/h
    1-6,11-12H;
    NXPPAOGUKPJVDI-UHFFFAOYSA-N    		 Oc1ccc2ccccc2c1O; Oc1c2c(ccc1O)cccc2; c1
    ccc2c(c1)ccc(c2O)O    		 NAPHTHALENE-1,2-DIOL;
    1,2-DIHYDROXYNAPHTHALENE
    17716
    D1O    		 5 C6 H14 O8 Rh2 InChI=1S/3C2H4O2.2H2O.2Rh
    /c3*1-2(3)4;;;;/h3*2H,1H3
    ;2*1H2;;/q3*-2;;;2*+4/p-2;
    WOIABTFBXKXYRQ-UHFFFAOYSA-L    		 CC1O[Rh]23(OC(O[Rh]2(O1)(OC(O3)C)O)C)O;
    C[CH]1O[Rh]23(O)O[CH](C)O[Rh]2(O)(O1)O[C
    H](C)O3; C[C@H]1O[Rh]23(O)O[C@@H](C)O[Rh
    ]2(O)(O1)O[C@H](C)O3    		 tri-(mi2-acetato-(O, O')-diaqua-dirhodium(II, II)
    17717
    D1P    		 0 C5 H11 O7 P InChI=1/C5H11O7P/c6-3-1-5
    (7)12-4(3)2-11-13(8,9)10/
    h3-7H,1-2H2,(H2,8,9,10)/t
    3-,4+,5-/m0/s1/f/h8-9H;
    KKZFLSZAWCYPOC-RKYSHWLBDZ    		 O[CH]1C[CH](O)[CH](CO[P](O)(O)=O)O1; O=P
    (OCC1OC(O)CC1O)(O)O; C1C(C(OC1O)COP(=O)(
    O)O)O; C1[C@@H]([C@H](O[C@@H]1O)COP(=O)(
    O)O)O; O[C@@H]1C[C@H](O)[C@@H](CO[P](O)(
    O)=O)O1    		 2'-DEOXY-RIBOFURANOSE-5'-PHOSPHATE;
    ABASIC DEOXYRIBOSE
    17718
    D1Q
    CHEMBL1923888
    ZINC000043200606    		 1 C26 H27 Cl N4 O4 S InChI=1S/C26H27ClN4O4S/c1
    -15(2)31-12-11-20-22(14-3
    1)36-25(30-20)24(33)29-21
    -13-17(26(34)35)4-3-16(21
    )5-10-23(32)28-19-8-6-18(
    27)7-9-19/h3-4,6-9,13,15H
    ,5,10-12,14H2,1-2H3,(H,28
    ,32)(H,29,33)(H,34,35);
    FQNIFNHOEQFSHE-UHFFFAOYSA-N    		 CC(C)[N@@]1CCc2c(sc(n2)C(=O)Nc3cc(ccc3CC
    C(=O)Nc4ccc(cc4)Cl)C(=O)O)C1; Clc1ccc(cc
    1)NC(=O)CCc2ccc(C(=O)O)cc2NC(=O)c3nc4c(s
    3)CN(CC4)C(C)C; CC(C)N1CCc2c(sc(n2)C(=O)
    Nc3cc(ccc3CCC(=O)Nc4ccc(cc4)Cl)C(=O)O)C1
    ; CC(C)N1CCc2nc(sc2C1)C(=O)Nc3cc(ccc3CCC
    (=O)Nc4ccc(Cl)cc4)C(O)=O    		 4-{3-[(4-chlorophenyl)amino]-3-oxopropyl}-3-({[5-(propan-2-yl)-4,5,6,7-tetrahydro[1,3]thiazolo[5,4-c]pyridin-2-yl]carbonyl}amino)benzoic acid
    17719
    D1R
    ZINC000013844995    		 7 C32 H40 N4 O4 S InChI=1S/C32H40N4O4S/c1-3
    5-20-22-36(23-21-35)32(38
    )34-30(25-27-13-7-3-8-14-
    27)31(37)33-28(18-17-26-1
    1-5-2-6-12-26)19-24-41(39
    ,40)29-15-9-4-10-16-29/h2
    -16,28,30H,17-25H2,1H3,(H
    ,33,37)(H,34,38)/t28-,30-
    /m0/s1;
    VZSXPUDQSLKVIR-JDXGNMNLSA-N    		 CN1CCN(CC1)C(=O)NC(Cc2ccccc2)C(=O)NC(CCc
    3ccccc3)CCS(=O)(=O)c4ccccc4; CN1CCN(CC1)
    C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3
    ccccc3)CCS(=O)(=O)c4ccccc4; CN1CCN(CC1)C
    (=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCc3c
    cccc3)CC[S](=O)(=O)c4ccccc4; O=C(N1CCN(C
    )CC1)NC(C(=O)NC(CCS(=O)(=O)c2ccccc2)CCc3
    ccccc3)Cc4ccccc4; CN1CCN(CC1)C(=O)N[CH](
    Cc2ccccc2)C(=O)N[CH](CCc3ccccc3)CC[S](=O
    )(=O)c4ccccc4    		 NALPHA-[(4-METHYLPIPERAZIN-1-YL)CARBONYL]-N-{(1S)-3-PHENYL-1-[2-(PHENYLSULFONYL)ETHYL]PROPYL}-L-PHENYLALANINAMIDE
    17720
    D1S
    CHEMBL124840
    ZINC000150342837    		 1 C33 H50 N4 O8 InChI=1S/C33H50N4O8/c1-19
    -15-23-28(35-13-10-14-37(
    5)6)25(38)18-24(30(23)40)
    36-32(41)20(2)11-9-12-26(
    43-7)31(45-33(34)42)22(4)
    17-21(3)29(39)27(16-19)44
    -8/h9,11-12,17-19,21,26-2
    7,29,31,35,39H,10,13-16H2
    ,1-8H3,(H2,34,42)(H,36,41
    )/b12-9-,20-11+,22-17+/t1
    9-,21+,26+,27+,29-,31+/m1
    /s1;
    UNPSMUMJWYZQHC-CYVBNFEDSA-N    		 CO[C@H]1C[C@H](C)CC2=C(NCCCN(C)C)C(=O)C=
    C(NC(=O)C(=C\C=C/[C@H](OC)[C@@H](OC(N)=O
    )C(=C/[C@H](C)[C@H]1O)/C)\C)C2=O; O=C1C(
    NCCCN(C)C)=C2C(=O)C(=C1)NC(=O)C(=CC=CC(O
    C)C(OC(=O)N)C(=CC(C)C(O)C(OC)CC(C)C2)C)C
    ; CC1CC(C(C(C=C(C(C(C=CC=C(C(=O)NC2=CC(=
    O)C(=C(C1)C2=O)NCCCN(C)C)C)OC)OC(=O)N)C)
    C)O)OC; C[C@H]1C[C@@H]([C@@H]([C@H](/C=C
    (/[C@@H]([C@H](/C=C\C=C(\C(=O)NC2=CC(=O)
    C(=C(C1)C2=O)NCCCN(C)C)/C)OC)OC(=O)N)\C)
    C)O)OC; CO[CH]1C[CH](C)CC2=C(NCCCN(C)C)C
    (=O)C=C(NC(=O)C(=CC=C[CH](OC)[CH](OC(N)=
    O)C(=C[CH](C)[CH]1O)C)C)C2=O    		 (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-19-{[3-(dimethylamino)propyl]amino}-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl carbamate
    17721
    D1T
    DB07611
    ZINC000016052462    		 9 C10 H22 S InChI=1S/C10H22S/c1-2-3-4
    -5-6-7-8-9-10-11/h11H,2-1
    0H2,1H3;
    VTXVGVNLYGSIAR-UHFFFAOYSA-N    		 CCCCCCCCCCS; SCCCCCCCCCC DECANE-1-THIOL
    17722
    D1U
    ZINC000064744336    		 1 C20 H23 F3 N4 O2 S InChI=1S/C20H23F3N4O2S/c1
    -19(2)9-14-16(15(28)10-19
    )17(20(21,22)23)26-27(14)
    11-4-5-12(18(24)29)13(8-1
    1)25-6-7-30-3/h4-5,8,25H,
    6-7,9-10H2,1-3H3,(H2,24,2
    9);
    ISQWIAFSRBRSHC-UHFFFAOYSA-N    		 CSCCNc1cc(ccc1C(N)=O)n2nc(c3C(=O)CC(C)(C
    )Cc23)C(F)(F)F; CC1(Cc2c(c(nn2c3ccc(c(c3
    )NCCSC)C(=O)N)C(F)(F)F)C(=O)C1)C; FC(F)(
    F)c2nn(c1c2C(=O)CC(C1)(C)C)c3ccc(C(=O)N)
    c(NCCSC)c3    		 4-[6,6-dimethyl-4-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-1-yl]-2-{[2-(methylsulfanyl)ethyl]amino}benzamide
    17723
    D1V
    CHEMBL1232053
    ZINC000012360233    		 1 C8 H6 N2 O S InChI=1S/C8H6N2OS/c11-7-5
    -3-1-2-4-6(5)9-8(12)10-7/
    h1-4H,(H2,9,10,11,12);
    PUPFOFVEHDNUJU-UHFFFAOYSA-N    		 SC1=Nc2ccccc2C(=O)N1; O=C1c2c(N=C(S)N1)c
    ccc2; c1ccc2c(c1)C(=O)NC(=N2)S    		 2-mercapto(3H)quinazolinone;
    2-sulfanylquinazolin-4(3H)-one
    17724
    D1W
    CHEMBL4456044    		 5 C23 H25 N3 O3 InChI=1S/C23H25N3O3/c1-26
    (2)15-16-7-9-17(10-8-16)2
    4-20-12-11-19(25-23(20)27
    -3)18-5-4-6-21-22(18)29-1
    4-13-28-21/h4-12,24H,13-1
    5H2,1-3H3;
    MJHHFDJNRRCUOB-UHFFFAOYSA-N    		 COc1nc(ccc1Nc2ccc(CN(C)C)cc2)c3cccc4OCCO
    c34; CN(C)Cc1ccc(cc1)Nc2ccc(nc2OC)c3cccc
    4c3OCCO4    		 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-~{N}-[4-[(dimethylamino)methyl]phenyl]-2-methoxy-pyridin-3-amine
    17725
    D1X
    ZINC000038787894    		 22 C6 H5 N O4 InChI=1S/C6H5NO4/c8-4-1-3
    (6(10)11)2-5(9)7-4/h1H,2H
    2,(H,10,11)(H,7,8,9);
    RELAYXOQOWYDAT-UHFFFAOYSA-N    		 C1C(=CC(=O)NC1=O)C(=O)O; OC(=O)C1=CC(=O)
    NC(=O)C1; O=C1NC(=O)C=C(C(=O)O)C1    		 2,6-dioxo-1,2,3,6-tetrahydropyridine-4-carboxylic acid
    17726
    D1Y    		 1 C10 H7 Cl O5 InChI=1S/C10H7ClO5/c11-7-
    3-5(12)1-2-6(7)8(13)4-9(1
    4)10(15)16/h1-4,12,14H,(H
    ,15,16)/b9-4-;
    QDJYOKDLEHRLRV-WTKPLQERSA-N    		 c1cc(O)cc(c1C([C@H]=C(C(O)=O)O)=O)Cl; Oc
    1ccc(c(Cl)c1)C(=O)/C=C(O)/C(O)=O; c1cc(c
    (cc1O)Cl)C(=O)C=C(C(=O)O)O; Oc1ccc(c(Cl)
    c1)C(=O)C=C(O)C(O)=O    		 (2Z)-4-(2-chloro-4-hydroxyphenyl)-2-hydroxy-4-oxobut-2-enoic acid
    17727
    D1Z    		 5 C30 H36 N4 O5 InChI=1S/C30H36N4O5/c1-34
    (2)18-20-6-4-7-22(16-20)3
    2-26-11-10-25(33-30(26)36
    -3)24-8-5-9-27-28(24)39-2
    3(19-38-27)17-31-29(35)21
    -12-14-37-15-13-21/h4-11,
    16,21,23,32H,12-15,17-19H
    2,1-3H3,(H,31,35)/t23-/m1
    /s1;
    FZJOWQUOIQPJIY-HSZRJFAPSA-N    		 CN(C)Cc1cccc(c1)Nc2ccc(nc2OC)c3cccc4c3OC
    (CO4)CNC(=O)C5CCOCC5; COc1nc(ccc1Nc2cccc
    (CN(C)C)c2)c3cccc4OC[CH](CNC(=O)C5CCOCC5
    )Oc34; CN(C)Cc1cccc(c1)Nc2ccc(nc2OC)c3cc
    cc4c3O[C@@H](CO4)CNC(=O)C5CCOCC5; COc1nc
    (ccc1Nc2cccc(CN(C)C)c2)c3cccc4OC[C@@H](C
    NC(=O)C5CCOCC5)Oc34    		 ~{N}-[[(3~{R})-5-[5-[[3-[(dimethylamino)methyl]phenyl]amino]-6-methoxy-pyridin-2-yl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
    17728
    D20
    CHEMBL366222
    ZINC000013647968    		 2 C9 H20 N4 O3 InChI=1S/C9H20N4O3/c1-16-
    6-5-13-9(11)12-4-2-3-7(10
    )8(14)15/h7H,2-6,10H2,1H3
    ,(H,14,15)(H3,11,12,13)/t
    7-/m0/s1;
    XMBSMMCPKFDGEO-ZETCQYMHSA-N    		 COCCNC(=N)NCCC[C@@H](C(=O)O)N; O=C(O)C(N
    )CCCNC(=[N@H])NCCOC; COCCNC(=N)NCCC[CH](
    N)C(O)=O; COCCNC(=N)NCCCC(C(=O)O)N; COCC
    NC(=N)NCCC[C@H](N)C(O)=O    		 N~5~-{IMINO[(2-METHOXYETHYL)AMINO]METHYL}-L-ORNITHINE
    17729
    D21    		 36 C37 H71 O8 P InChI=1S/C37H71O8P/c1-3-5
    -7-9-11-13-15-17-18-20-22
    -24-26-28-30-32-37(39)45-
    35(34-44-46(40,41)42)33-4
    3-36(38)31-29-27-25-23-21
    -19-16-14-12-10-8-6-4-2/h
    17-18,35H,3-16,19-34H2,1-
    2H3,(H2,40,41,42)/t35-/m1
    /s1;
    OPVZUEPSMJNLOM-PGUFJCEWSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=
    O)CCCCCCCC=CCCCCCCCC; CCCCCCCCCCCCCCCC(=
    O)OC[C@H](CO[P](O)(O)=O)OC(=O)CCCCCCC\C=
    C/CCCCCCCC; CCCCCCCCCCCCCCCC(=O)OC[C@H](
    COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCCCC; CC
    CCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)
    CCCCCCC\C=C/CCCCCCCC; CCCCCCCCCCCCCCCC(=
    O)OC[CH](CO[P](O)(O)=O)OC(=O)CCCCCCCC=CC
    CCCCCCC    		 (2R)-1-(hexadecanoyloxy)-3-(phosphonooxy)propan-2-yl (9Z)-octadec-9-enoate
    17730
    D22
    ZINC000058632898    		 1 C16 H35 N InChI=1S/C16H35N/c1-3-5-7
    -9-11-13-15-17-16-14-12-1
    0-8-6-4-2/h17H,3-16H2,1-2
    H3;
    LAWOZCWGWDVVSG-UHFFFAOYSA-N    		 CCCCCCCCNCCCCCCCC; N(CCCCCCCC)CCCCCCCC N-octyloctan-1-amine;
    Dioctylamine
    17731
    D23
    CHEMBL278894
    DB07612
    ZINC000014945742    		 1 C19 H19 F3 N4 InChI=1S/C19H19F3N4/c1-18
    (2,3)26-16-14-10-12(11-5-
    4-6-13(23)9-11)7-8-15(14)
    24-17(25-16)19(20,21)22/h
    4-10H,23H2,1-3H3,(H,24,25
    ,26);
    XQKJVNGGVLHNLA-UHFFFAOYSA-N    		 CC(C)(C)Nc1nc(nc2ccc(cc12)c3cccc(N)c3)C(
    F)(F)F; CC(C)(C)Nc1c2cc(ccc2nc(n1)C(F)(F
    )F)c3cccc(c3)N; FC(F)(F)c3nc1c(cc(cc1)c2
    cccc(N)c2)c(n3)NC(C)(C)C    		 6-(3-AMINOPHENYL)-N-(TERT-BUTYL)-2-(TRIFLUOROMETHYL)QUINAZOLIN-4-AMINE;
    DIN-234325
    17732
    D24
    ZINC000035264326    		 0 C28 H28 N4 O InChI=1S/C28H28N4O/c29-27
    (31-23-5-1-2-6-23)21-13-9
    -19(10-14-21)25-17-18-26(
    33-25)20-11-15-22(16-12-2
    0)28(30)32-24-7-3-4-8-24/
    h1-18,23-24,27-28,31-32H,
    29-30H2/t27-,28+;
    IKWANHYVTLMFON-HNRBIFIRSA-N    		 c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4C=CC=
    C4)C(N)NC5C=CC=C5; N[C@H](NC1C=CC=C1)c2c
    cc(cc2)c3oc(cc3)c4ccc(cc4)[C@@H](N)NC5C=
    CC=C5; o1c(ccc1c2ccc(cc2)C(N)NC3C=CC=C3)
    c4ccc(cc4)C(N)NC5C=CC=C5; N[CH](NC1C=CC=
    C1)c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)N
    C5C=CC=C5    		 2,5-BIS-[4-[CYCLOPENTA-1,3-DIEN-5-YLAMINO-1-AMINOMETHYL]-PHEN-1-YL]FURAN
    17733
    D25
    CHEMBL265720
    DB07613
    ZINC000016052596    		 3 C12 H9 N3 O InChI=1S/C12H9N3O/c1-2-4-
    9(5-3-1)11-8-12(16-15-11)
    10-6-7-13-14-10/h1-8H,(H,
    13,14);
    SRSSTOPJERVMRZ-UHFFFAOYSA-N    		 [nH]1ccc(n1)c2onc(c2)c3ccccc3; n1oc(cc1c
    2ccccc2)c3nncc3; c1ccc(cc1)c2cc(on2)c3cc
    [nH]n3    		 3-phenyl-5-(1H-pyrazol-3-yl)isoxazole
    17734
    D26
    CHEMBL261777
    DB07614
    ZINC000003883784    		 3 C12 H9 N3 S InChI=1S/C12H9N3S/c1-2-4-
    9(5-3-1)12-13-8-11(16-12)
    10-6-7-14-15-10/h1-8H,(H,
    14,15);
    NRAHRUHGPGBWSI-UHFFFAOYSA-N    		 [nH]1ccc(n1)c2sc(nc2)c3ccccc3; c1ccc(cc1
    )c2ncc(s2)c3cc[nH]n3; n1cc(sc1c2ccccc2)c
    3nncc3    		 PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE
    17735
    D27
    CHEMBL415324
    DB07615
    ZINC000000000797    		 1 C18 H17 N O5 InChI=1S/C18H17NO5/c1-23-
    15-9-7-12(11-16(15)24-2)8
    -10-17(20)19-14-6-4-3-5-1
    3(14)18(21)22/h3-11H,1-2H
    3,(H,19,20)(H,21,22)/b10-
    8+;
    NZHGWWWHIYHZNX-CSKARUKUSA-N    		 COc1ccc(cc1OC)\C=C\C(=O)Nc2ccccc2C(=O)O;
    COc1ccc(/C=C/C(=O)Nc2ccccc2C(O)=O)cc1OC
    ; COc1ccc(C=CC(=O)Nc2ccccc2C(O)=O)cc1OC;
    O=C(O)c1ccccc1NC(=O)\C=C\c2cc(OC)c(OC)c
    c2; COc1ccc(cc1OC)C=CC(=O)Nc2ccccc2C(=O)
    O    		 2-{[(2E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino}benzoic acid
    17736
    D28
    CHEMBL258467
    DB07616
    ZINC000000070745    		 1 C17 H13 F N2 O3 S InChI=1S/C17H13FN2O3S/c1-
    9-6-10(2-5-13(9)18)14-8-2
    4-17(20-14)19-11-3-4-12(1
    6(22)23)15(21)7-11/h2-8,2
    1H,1H3,(H,19,20)(H,22,23);
    LKZZDHKJFDTYCH-UHFFFAOYSA-N    		 Fc3ccc(c1nc(sc1)Nc2cc(O)c(C(=O)O)cc2)cc3
    C; Cc1cc(ccc1F)c2csc(n2)Nc3ccc(c(c3)O)C(
    =O)O; Cc1cc(ccc1F)c2csc(Nc3ccc(C(O)=O)c(
    O)c3)n2    		 4-{[4-(4-fluoro-3-methylphenyl)-1,3-thiazol-2-yl]amino}-2-hydroxybenzoic acid
    17737
    D29    		 1 C13 H11 F6 N O S2 InChI=1S/C13H11F6NOS2/c14
    -12(15,16)9-5-10(13(17,18
    )19)7-11(6-9)23(21)4-2-1-
    3-20-8-22/h2,4-8H,1,3H2,(
    H,20,22)/b4-2+/t23-/m1/s1;
    LCTALRIGMZILGK-KFVKGYIZSA-N    		 c1c(cc(cc1C(F)(F)F)S(=O)/C=C/CC/N=C\S)C(
    F)(F)F; c1c(cc(cc1C(F)(F)F)S(=O)C=CCCN=C
    S)C(F)(F)F; FC(F)(F)c1cc(S(=O)[C@H]=[C@H
    ]CC\N=C/S)cc(c1)C(F)(F)F; FC(F)(F)c1cc(c
    c(c1)C(F)(F)F)[S@](=O)/C=C/CCN=CS; FC(F)
    (F)c1cc(cc(c1)C(F)(F)F)[S](=O)C=CCCN=CS    		 (Z)-{[(3E)-4-{(R)-[3,5-bis(trifluoromethyl)phenyl]sulfinyl}but-3-en-1-yl]imino}methanethiol
    17738
    D2A
    CHEMBL1232057
    ZINC000033836622    		 0 C21 H18 N6 InChI=1S/C21H18N6/c22-19(
    23)14-5-1-12(2-6-14)13-3-
    7-15(8-4-13)21-26-17-10-9
    -16(20(24)25)11-18(17)27-
    21/h1-11H,(H3,22,23)(H3,2
    4,25)(H,26,27);
    MIMVUHYHAXPADM-UHFFFAOYSA-N    		 NC(=N)c1ccc(cc1)c2ccc(cc2)c3[nH]c4cc(ccc
    4n3)C(N)=N; [H]N=C(c1ccc2c(c1)[nH]c(n2)c
    3ccc(cc3)c4ccc(cc4)C(=N)N)N; [H]/N=C(\c1
    ccc2c(c1)[nH]c(n2)c3ccc(cc3)c4ccc(cc4)C(
    =N)N)/N; [N@H]=C(N)c1ccc(cc1)c4ccc(c3nc2
    ccc(cc2n3)C(=[N@H])N)cc4    		 2-(4'-AMIDINOBIPHENYL-4-YL)-1H-BENZIMIDAZOLE-5-AMIDINE;
    DB921
    17739
    D2B
    ZINC000045351790    		 1 C18 H20 N4 O2 InChI=1S/C18H20N4O2/c1-10
    (2)13(12-6-4-5-7-14(12)23
    -3)8-11-9-24-17-15(11)16(
    19)21-18(20)22-17/h4-10H,
    1-3H3,(H4,19,20,21,22)/b1
    3-8-;
    ZBHMLBFDTQKTKI-JYRVWZFOSA-N    		 n1c(c2c(nc1N)occ2/C=C(\c3ccccc3OC)C(C)C)
    N; CC(C)/C(=C/c1coc2c1c(nc(n2)N)N)/c3ccc
    cc3OC; COc1ccccc1C(=Cc2coc3nc(N)nc(N)c23
    )C(C)C; COc1ccccc1\C(=C/c2coc3nc(N)nc(N)
    c23)C(C)C; CC(C)C(=Cc1coc2c1c(nc(n2)N)N)
    c3ccccc3OC    		 5-[(1Z)-2-(2-methoxyphenyl)-3-methylbut-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
    17740
    D2C    		 0 C21 H25 Cl N2 O7 InChI=1S/C21H25ClN2O7/c1-
    24(2)15-6-5-7-11(17(27)10
    (6)19(29)14(20(15)30)21(2
    3)31)18(28)13-9(25)4-3-8(
    22)12(13)16(7)26/h3-4,6-7
    ,10-11,14-18,25-28H,5H2,1
    -2H3,(H2,23,31)/t6-,7+,10
    -,11+,14+,15+,16+,17+,18-
    /m1/s1;
    DMSXRSJJYGANOR-VAVXRSHRSA-N    		 CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](c4c(ccc
    (c4C(C3C([C@@H]2C(=O)C(C1=O)C(=O)N)O)O)O
    )Cl)O; CN(C)C1C2CC3C(c4c(ccc(c4C(C3C(C2C
    (=O)C(C1=O)C(=O)N)O)O)O)Cl)O; CN(C)[CH]1
    [CH]2C[CH]3[CH](O)c4c(Cl)ccc(O)c4[CH](O)
    [CH]3[CH](O)[CH]2C(=O)[CH](C(N)=O)C1=O;
    O=C1C4C(C(N(C)C)C(=O)C1C(=O)N)CC3C(C(O)c
    2c(c(Cl)ccc2O)C3O)C4O; CN(C)[C@H]1[C@@H]
    2C[C@@H]3[C@H](O)c4c(Cl)ccc(O)c4[C@H](O)
    [C@@H]3[C@@H](O)[C@@H]2C(=O)[C@H](C(N)=O
    )C1=O    		 (2S,4S,4AR,5AS,6S,11R,11AS,12R,12AR)-7-CHLORO-4-(DIMETHYLAMINO)-6,10,11,12-TETRAHYDROXY-1,3-DIOXO-1,2,3,4,4A,5,5A,6,11,11A,12,12A-DODECAHYDROTETRACENE-2-CARBOXAMIDE
    17741
    D2D
    ZINC000058633326    		 3 C19 H22 N4 O2 InChI=1S/C19H22N4O2/c1-11
    (2)8-12(14-6-4-5-7-15(14)
    24-3)9-13-10-25-18-16(13)
    17(20)22-19(21)23-18/h4-7
    ,9-11H,8H2,1-3H3,(H4,20,2
    1,22,23)/b12-9+;
    GSEWOBPWXZKJLQ-FMIVXFBMSA-N    		 n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)CC(C)C
    )N; COc1ccccc1C(CC(C)C)=Cc2coc3nc(N)nc(N
    )c23; CC(C)CC(=Cc1coc2c1c(nc(n2)N)N)c3cc
    ccc3OC; COc1ccccc1C(/CC(C)C)=C/c2coc3nc(
    N)nc(N)c23; CC(C)C/C(=C\c1coc2c1c(nc(n2)
    N)N)/c3ccccc3OC    		 5-[(1E)-2-(2-methoxyphenyl)-4-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
    17742
    D2E
    ZINC000058633332    		 1 C18 H18 N4 O2 InChI=1S/C18H18N4O2/c1-23
    -14-5-3-2-4-12(14)13(10-6
    -7-10)8-11-9-24-17-15(11)
    16(19)21-18(20)22-17/h2-5
    ,8-10H,6-7H2,1H3,(H4,19,2
    0,21,22)/b13-8+;
    PUOLMVSSUQSKAQ-MDWZMJQESA-N    		 COc1ccccc1C(=Cc2coc3nc(N)nc(N)c23)C4CC4;
    COc1ccccc1C(=Cc2coc3c2c(nc(n3)N)N)C4CC4
    ; COc1ccccc1/C(=C/c2coc3c2c(nc(n3)N)N)/C
    4CC4; n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)
    C4CC4)N; COc1ccccc1/C(=C/c2coc3nc(N)nc(N
    )c23)C4CC4    		 5-[(E)-2-cyclopropyl-2-(2-methoxyphenyl)ethenyl]furo[2,3-d]pyrimidine-2,4-diamine
    17743
    D2F
    ZINC000058650033    		 1 C19 H22 N4 O2 InChI=1S/C19H22N4O2/c1-3-
    4-7-12(14-8-5-6-9-15(14)2
    4-2)10-13-11-25-18-16(13)
    17(20)22-19(21)23-18/h5-6
    ,8-11H,3-4,7H2,1-2H3,(H4,
    20,21,22,23)/b12-10+;
    OJEFVGFDNJBOHB-ZRDIBKRKSA-N    		 CCCCC(=Cc1coc2nc(N)nc(N)c12)c3ccccc3OC;
    CCCC/C(=C\c1coc2c1c(nc(n2)N)N)/c3ccccc3O
    C; CCCCC(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3O
    C; CCCC\C(=C/c1coc2nc(N)nc(N)c12)c3ccccc
    3OC; n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)C
    CCC)N    		 5-[(1E)-2-(2-methoxyphenyl)hex-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
    17744
    D2G
    CHEMBL178938
    DB07617    		 4 C11 H12 N2 O InChI=1S/C11H12N2O/c1-12-
    8-10-4-5-11(14-10)9-3-2-6
    -13-7-9/h2-7,12H,8H2,1H3;
    MDGMPFRIYUFRRX-UHFFFAOYSA-N    		 CNCc1ccc(o1)c2cccnc2; CNCc1oc(cc1)c2cccn
    c2; n2cccc(c1oc(cc1)CNC)c2    		 N-METHYL(5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
    17745
    D2H
    ZINC000058650152    		 1 C19 H22 N4 O2 InChI=1S/C19H22N4O2/c1-4-
    11(2)14(13-7-5-6-8-15(13)
    24-3)9-12-10-25-18-16(12)
    17(20)22-19(21)23-18/h5-1
    1H,4H2,1-3H3,(H4,20,21,22
    ,23)/b14-9+/t11-/m1/s1;
    GGNUJBNONVTLHE-ZECSTPGPSA-N    		 CCC(C)C(=Cc1coc2c1c(nc(n2)N)N)c3ccccc3OC
    ; n1c(c2c(nc1N)occ2\C=C(\c3ccccc3OC)C(C)
    CC)N; CC[C@@H](C)/C(=C\c1coc2c1c(nc(n2)N
    )N)/c3ccccc3OC; CC[C@@H](C)C(=C/c1coc2nc
    (N)nc(N)c12)\c3ccccc3OC; CC[CH](C)C(=Cc1
    coc2nc(N)nc(N)c12)c3ccccc3OC    		 5-[(1E,3R)-2-(2-methoxyphenyl)-3-methylpent-1-en-1-yl]furo[2,3-d]pyrimidine-2,4-diamine
    17746
    D2I    		 1 C20 H26 O5 InChI=1S/C20H26O5/c1-19(2
    ,3)25-17(22)15-13-20(18(2
    3)24-4,11-10-16(15)21)12-
    14-8-6-5-7-9-14/h5-9,15H,
    10-13H2,1-4H3/t15-,20+/m1
    /s1;
    WAKMFGLCJLDCIS-QRWLVFNGSA-N    		 CC(C)(C)OC(=O)[C@@H]1C[C@](CCC1=O)(Cc2cc
    ccc2)C(=O)OC; CC(C)(C)OC(=O)C1CC(CCC1=O)
    (Cc2ccccc2)C(=O)OC; COC(=O)[C]1(CCC(=O)[
    CH](C1)C(=O)OC(C)(C)C)Cc2ccccc2; COC(=O)
    [C@@]1(CCC(=O)[C@@H](C1)C(=O)OC(C)(C)C)C
    c2ccccc2    		 ~{O}3-~{tert}-butyl ~{O}1-methyl (1~{R},3~{R})-4-oxidanylidene-1-(phenylmethyl)cyclohexane-1,3-dicarboxylate
    17747
    D2J
    CHEMBL188540
    ZINC000013646368    		 1 C22 H27 N5 O4 InChI=1S/C22H27N5O4/c1-13
    -15(12-25-21-19(13)20(23)
    26-22(24)27-21)10-14-11-1
    6(7-8-17(14)30-2)31-9-5-3
    -4-6-18(28)29/h7-8,11-12H
    ,3-6,9-10H2,1-2H3,(H,28,2
    9)(H4,23,24,25,26,27);
    MMMXXNOXIQPQHJ-UHFFFAOYSA-N    		 COc1ccc(OCCCCCC(O)=O)cc1Cc2cnc3nc(N)nc(N
    )c3c2C; O=C(O)CCCCCOc1cc(c(OC)cc1)Cc2c(c
    3c(nc2)nc(nc3N)N)C; Cc1c(cnc2c1c(nc(n2)N
    )N)Cc3cc(ccc3OC)OCCCCCC(=O)O    		 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoic acid
    17748
    D2K
    CHEMBL189796
    ZINC000013646394    		 2 C22 H27 N5 O4 InChI=1S/C22H27N5O4/c1-4-
    30-18(28)6-5-9-31-16-7-8-
    17(29-3)14(11-16)10-15-12
    -25-21-19(13(15)2)20(23)2
    6-22(24)27-21/h7-8,11-12H
    ,4-6,9-10H2,1-3H3,(H4,23,
    24,25,26,27);
    OJXNTDHQQMJPKJ-UHFFFAOYSA-N    		 CCOC(=O)CCCOc1ccc(c(c1)Cc2cnc3c(c2C)c(nc
    (n3)N)N)OC; O=C(OCC)CCCOc1cc(c(OC)cc1)Cc
    2c(c3c(nc2)nc(nc3N)N)C; CCOC(=O)CCCOc1cc
    c(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1    		 ethyl 4-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}butanoate
    17749
    D2L    		 1 C26 H51 N O4 S InChI=1S/C26H51NO4S/c1-7-
    11-23(9-3)19-25-20-24(18-
    22(6)27(25)15-16-28)14-17
    -32(29,30)31-26(10-4)13-1
    2-21(5)8-2/h16,21-26H,7-1
    5,17-20H2,1-6H3/t21-,22-,
    23+,24+,25+,26-/m1/s1;
    KIJFPQMAPUEGBO-GBYFVPISSA-N    		 CCC[C@H](CC)C[C@H]1C[C@H](C[C@H](N1CC=O)
    C)CCS(=O)(=O)O[C@H](CC)CC[C@H](C)CC; CCC
    [C@H](CC)C[C@H]1C[C@@H](CC[S](=O)(=O)O[C
    @H](CC)CC[C@H](C)CC)C[C@@H](C)N1CC=O; CC
    CC(CC)CC1CC(CC(N1CC=O)C)CCS(=O)(=O)OC(CC
    )CCC(C)CC; CCC[CH](CC)C[CH]1C[CH](CC[S](
    =O)(=O)O[CH](CC)CC[CH](C)CC)C[CH](C)N1CC
    =O    		 [(3R,6R)-6-methyloctan-3-yl] 2-[(2S,4S,6R)-2-[(2S)-2-ethylpentyl]-6-methyl-1-(2-oxidanylideneethyl)piperidin-4-yl]ethanesulfonate
    17750
    D2M
    ZINC000058638437    		 1 C16 H18 O6 InChI=1S/C16H18O6/c1-18-1
    1-6-5-7-12(19-2)16(11)22-
    10-8-13(20-3)15(17)14(9-1
    0)21-4/h5-9,17H,1-4H3;
    JKALBPJYUOVWCR-UHFFFAOYSA-N    		 COc1cccc(c1Oc2cc(c(c(c2)OC)O)OC)OC; COc1
    cc(Oc2c(OC)cccc2OC)cc(OC)c1O; O(c1cc(OC)
    c(O)c(OC)c1)c2c(OC)cccc2OC    		 4-(2,6-dimethoxyphenoxy)-2,6-dimethoxyphenol
    17751
    D2N
    CHEMBL435938
    ZINC000013646399    		 2 C24 H31 N5 O4 InChI=1S/C24H31N5O4/c1-4-
    32-20(30)8-6-5-7-11-33-18
    -9-10-19(31-3)16(13-18)12
    -17-14-27-23-21(15(17)2)2
    2(25)28-24(26)29-23/h9-10
    ,13-14H,4-8,11-12H2,1-3H3
    ,(H4,25,26,27,28,29);
    FGBRLIYQKRWOSO-UHFFFAOYSA-N    		 CCOC(=O)CCCCCOc1ccc(OC)c(Cc2cnc3nc(N)nc(
    N)c3c2C)c1; O=C(OCC)CCCCCOc1cc(c(OC)cc1)
    Cc2c(c3c(nc2)nc(nc3N)N)C; CCOC(=O)CCCCCO
    c1ccc(c(c1)Cc2cnc3c(c2C)c(nc(n3)N)N)OC    		 ethyl 6-{3-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}hexanoate
    17752
    D2O
    ZINC000058661051    		 1 C24 H25 N5 O2 InChI=1S/C24H25N5O2/c1-15
    -18(14-27-23-21(15)22(25)
    28-24(26)29-23)12-17-13-1
    9(8-9-20(17)30-2)31-11-10
    -16-6-4-3-5-7-16/h3-9,13-
    14H,10-12H2,1-2H3,(H4,25,
    26,27,28,29);
    VSDLZXWDJQMRIQ-UHFFFAOYSA-N    		 COc1ccc(OCCc2ccccc2)cc1Cc3cnc4nc(N)nc(N)
    c4c3C; Cc1c(cnc2c1c(nc(n2)N)N)Cc3cc(ccc3
    OC)OCCc4ccccc4; n1cc(c(c2c1nc(nc2N)N)C)C
    c4cc(OCCc3ccccc3)ccc4OC    		 6-[2-methoxy-5-(2-phenylethoxy)benzyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
    17753
    D2P
    CHEMBL503563
    ZINC000002034404    		 0 C3 H6 Cl2 O InChI=1S/C3H6Cl2O/c4-1-3(
    5)2-6/h3,6H,1-2H2/t3-/m1/
    s1;
    ZXCYIJGIGSDJQQ-GSVOUGTGSA-N    		 C([C@@H](CCl)Cl)O; ClCC(Cl)CO; C(C(CCl)C
    l)O; OC[CH](Cl)CCl; OC[C@H](Cl)CCl    		 (2S)-2,3-DICHLOROPROPAN-1-OL
    17754
    D2Q
    ZINC000058660775    		 1 C23 H29 N5 O4 InChI=1S/C23H29N5O4/c1-4-
    31-19(29)7-5-6-10-32-18-9
    -8-17(30-3)12-15(18)11-16
    -13-26-22-20(14(16)2)21(2
    4)27-23(25)28-22/h8-9,12-
    13H,4-7,10-11H2,1-3H3,(H4
    ,24,25,26,27,28);
    BHQORMWWDFDSIW-UHFFFAOYSA-N    		 CCOC(=O)CCCCOc1ccc(OC)cc1Cc2cnc3nc(N)nc(
    N)c3c2C; CCOC(=O)CCCCOc1ccc(cc1Cc2cnc3c(
    c2C)c(nc(n3)N)N)OC; O=C(OCC)CCCCOc1ccc(O
    C)cc1Cc2c(c3c(nc2)nc(nc3N)N)C    		 ethyl 5-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenoxy}pentanoate
    17755
    D2R
    CHEMBL187595
    ZINC000013646382    		 1 C22 H23 N5 O3 InChI=1S/C22H23N5O3/c1-13
    -16(12-25-21-19(13)20(23)
    26-22(24)27-21)10-15-11-1
    7(30-2)9-8-14(15)6-4-3-5-
    7-18(28)29/h8-9,11-12H,3,
    5,7,10H2,1-2H3,(H,28,29)(
    H4,23,24,25,26,27);
    MAWHZPJVFGJFTF-UHFFFAOYSA-N    		 O=C(O)CCCC#Cc1ccc(OC)cc1Cc2c(c3c(nc2)nc(
    nc3N)N)C; COc1ccc(C#CCCCC(O)=O)c(Cc2cnc3
    nc(N)nc(N)c3c2C)c1; Cc1c(cnc2c1c(nc(n2)N
    )N)Cc3cc(ccc3C#CCCCC(=O)O)OC    		 6-{2-[(2,4-diamino-5-methylpyrido[2,3-d]pyrimidin-6-yl)methyl]-4-methoxyphenyl}hex-5-ynoic acid;
    2,4-Diamino--5-methyl-6-[2'-(4-carboxy-1-pentynyl)-5'-methoxybenzyl]pyrido[2,3-d]pyrimidine
    17756
    D2S
    ZINC000058638438    		 1 C12 H10 O4 S2 InChI=1S/C12H10O4S2/c13-7
    -1-3-11(9(15)5-7)17-18-12
    -4-2-8(14)6-10(12)16/h1-6
    ,13-16H;
    DCHQLQXIXWXHFP-UHFFFAOYSA-N    		 c1cc(c(cc1O)O)SSc2ccc(cc2O)O; Oc1ccc(SSc
    2ccc(O)cc2O)c(O)c1; S(Sc1ccc(O)cc1O)c2cc
    c(O)cc2O    		 4,4'-disulfanediyldibenzene-1,3-diol;
    4-(2,4-dihydroxyphenyl)disulfanylbenzene-1,3-diol
    17757
    D2T    		 0 C5 H9 N O4 S InChI=1S/C5H9NO4S/c1-11-3
    (5(9)10)2(6)4(7)8/h2-3H,6
    H2,1H3,(H,7,8)(H,9,10)/t2
    -,3+/m0/s1;
    AOSGDBLMPHPJQU-STHAYSLISA-N    		 CS[CH]([CH](N)C(O)=O)C(O)=O; CS[C@H]([C@
    @H](C(=O)O)N)C(=O)O; CS[C@H]([C@H](N)C(O
    )=O)C(O)=O; CSC(C(C(=O)O)N)C(=O)O; NC(C(
    =O)O)C(SC)C(=O)O    		 (3R)-3-(methylsulfanyl)-L-aspartic acid
    17758
    D2U
    CHEMBL72410
    ZINC000001891205    		 1 C36 H35 N3 O4 InChI=1S/C36H35N3O4/c1-23
    -17-24(2)19-28(18-23)35(4
    1)39(3)33(20-25-13-15-27(
    16-14-25)26-9-5-4-6-10-26
    )34(40)38-32(36(42)43)21-
    29-22-37-31-12-8-7-11-30(
    29)31/h4-19,22,32-33,37H,
    20-21H2,1-3H3,(H,38,40)(H
    ,42,43)/t32-,33+/m0/s1;
    UZDORQWMYRRLQV-JHOUSYSJSA-N    		 Cc1cc(cc(c1)C(=O)N(C)C(Cc2ccc(cc2)c3cccc
    c3)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)C; C
    N([C@H](Cc1ccc(cc1)c2ccccc2)C(=O)N[C@@H]
    (Cc3c[nH]c4ccccc34)C(O)=O)C(=O)c5cc(C)cc
    (C)c5; Cc1cc(cc(c1)C(=O)N(C)[C@H](Cc2ccc
    (cc2)c3ccccc3)C(=O)N[C@@H](Cc4c[nH]c5c4c
    ccc5)C(=O)O)C; CN([CH](Cc1ccc(cc1)c2cccc
    c2)C(=O)N[CH](Cc3c[nH]c4ccccc34)C(O)=O)C
    (=O)c5cc(C)cc(C)c5    		 (2~{S})-2-[[(2~{R})-2-[(3,5-dimethylphenyl)carbonyl-methyl-amino]-3-(4-phenylphenyl)propanoyl]amino]-3-(1~{H}-indol-3-yl)propanoic acid
    17759
    D2V
    CHEMBL1536
    DB00153
    ZINC000004629876    		 2 C28 H44 O InChI=1S/C28H44O/c1-19(2)
    20(3)9-10-22(5)26-15-16-2
    7-23(8-7-17-28(26,27)6)12
    -13-24-18-25(29)14-11-21(
    24)4/h9-10,12-13,19-20,22
    ,25-27,29H,4,7-8,11,14-18
    H2,1-3,5-6H3/b10-9+,23-12
    +,24-13-/t20-,22+,25-,26+
    ,27-,28+/m0/s1;
    MECHNRXZTMCUDQ-RKHKHRCZSA-N    		 CC(C)[CH](C)C=C[CH](C)[CH]1CC[CH]2C(CCC[
    C]12C)=CC=C3C[CH](O)CCC3=C; CC(C)[C@@H](
    C)\C=C\[C@@H](C)[C@H]1CC[C@@H]\2[C@@]1(C
    CC/C2=C\C=C/3\C[C@H](CCC3=C)O)C; OC3CC(=
    C/C=C1\CCCC2(C)C(C(/C=C/C(C)C(C)C)C)CCC1
    2)/C(=C)CC3; CC(C)C(C)C=CC(C)C1CCC2C1(CC
    CC2=CC=C3CC(CCC3=C)O)C; CC(C)[C@@H](C)\C
    =C\[C@@H](C)[C@H]1CC[C@H]2\C(CCC[C@]12C)
    =C\C=C3\C[C@@H](O)CCC3=C    		 (3S,5Z,7E,22E)-9,10-secoergosta-5,7,10,22-tetraen-3-ol;
    Vitamin D2;
    Ergocalciferol;
    Deltalin
    17760
    D2W    		 6 C26 H29 N3 O5 InChI=1S/C26H29N3O5/c1-29
    (2)14-15-32-19-12-10-18(1
    1-13-19)26(30)27-16-20-17
    -33-23-8-4-6-21(25(23)34-
    20)22-7-5-9-24(28-22)31-3
    /h4-13,20H,14-17H2,1-3H3,
    (H,27,30)/t20-/m1/s1;
    SEONIINQKDOTIR-HXUWFJFHSA-N    		 COc1cccc(n1)c2cccc3OC[CH](CNC(=O)c4ccc(O
    CCN(C)C)cc4)Oc23; COc1cccc(n1)c2cccc3OC[
    C@@H](CNC(=O)c4ccc(OCCN(C)C)cc4)Oc23; CN
    (C)CCOc1ccc(cc1)C(=O)NCC2COc3cccc(c3O2)c
    4cccc(n4)OC; CN(C)CCOc1ccc(cc1)C(=O)NC[C
    @@H]2COc3cccc(c3O2)c4cccc(n4)OC    		 4-[2-(dimethylamino)ethoxy]-~{N}-[[(3~{R})-5-(6-methoxypyridin-2-yl)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
    17761
    D2X
    CHEMBL1232068
    ZINC000013520374    		 0 C12 H18 N3 O8 P2 S InChI=1S/C12H17N3O8P2S/c1
    -8-11(3-4-22-25(20,21)23-
    24(17,18)19)26-7-15(8)6-1
    0-5-13-9(2)14-12(10)16/h5
    ,7H,3-4,6H2,1-2H3,(H3-,13
    ,14,16,17,18,19,20,21)/p+
    1;
    FBFAORFKQFQJGN-UHFFFAOYSA-O    		 Cc1c(sc[n+]1Cc2cnc(nc2O)C)CCOP(=O)(O)OP(
    =O)(O)O; Cc1ncc(C[n+]2csc(CCO[P](O)(=O)O
    [P](O)(O)=O)c2C)c(O)n1; O=P(O)(O)OP(=O)(
    O)OCCc1sc[n+](c1C)Cc2c(nc(nc2)C)O; Cc1c(
    sc[n+]1Cc2cnc(nc2O)C)CCO[P@@](=O)(O)OP(=
    O)(O)O; Cc1ncc(C[n+]2csc(CCO[P@](O)(=O)O
    [P](O)(O)=O)c2C)c(O)n1    		 3-[(4-hydroxy-2-methylpyrimidin-5-yl)methyl]-5-(2-{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium
    17762
    D2Y    		 5 C20 H32 N2 O13 InChI=1S/C20H32N2O13/c1-7
    (24)21-11-13(26)15(9(5-23
    )32-17(11)30-4)34-18-12(2
    2-8(2)25)14(27)16-10(33-1
    8)6-31-20(3,35-16)19(28)2
    9/h9-18,23,26-27H,5-6H2,1
    -4H3,(H,21,24)(H,22,25)(H
    ,28,29)/t9-,10-,11-,12+,1
    3-,14-,15-,16-,17-,18+,20
    +/m1/s1;
    UVHDIWJHCZODAO-MYXXRMNRSA-N    		 CC(=O)NC1C(C2C(COC(O2)(C)C(=O)O)OC1OC3C(
    OC(C(C3O)NC(=O)C)OC)CO)O; CO[CH]1O[CH](C
    O)[CH](O[CH]2O[CH]3CO[C](C)(O[CH]3[CH](O
    )[CH]2NC(C)=O)C(O)=O)[CH](O)[CH]1NC(C)=O
    ; CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@
    @H]3CO[C@@](C)(O[C@H]3[C@H](O)[C@@H]2NC(
    C)=O)C(O)=O)[C@H](O)[C@H]1NC(C)=O; CC(=O
    )N[C@H]1[C@H]([C@H]2[C@@H](CO[C@](O2)(C)
    C(=O)O)O[C@H]1O[C@@H]3[C@H](O[C@H]([C@@H
    ]([C@H]3O)NC(=O)C)OC)CO)O; CC(=O)NC1C(O)
    C(OC2OC3COC(C)(OC3C(O)C2NC(C)=O)C(=O)O)C
    (CO)OC1OC    		 methyl 2-acetamido-4-O-{2-acetamido-4,6-O-[(1S)-1-carboxyethylidene]-2-deoxy-beta-D-mannopyranosyl}-2-deoxy-beta-D-glucopyranoside
    17763
    D2Z    		 3 C20 H25 N2 O4 InChI=1S/C20H24N2O4/c1-22
    (2)11-12-24-16-9-7-15(8-1
    0-16)20(23)21-13-17-14-25
    -18-5-3-4-6-19(18)26-17/h
    3-10,17H,11-14H2,1-2H3,(H
    ,21,23)/p+1/t17-/m1/s1;
    NBQTZYRRRDQNKE-QGZVFWFLSA-O    		 C[NH+](C)CCOc1ccc(cc1)C(=O)NCC2COc3ccccc
    3O2; C[NH+](C)CCOc1ccc(cc1)C(=O)NC[CH]2C
    Oc3ccccc3O2; C[NH+](C)CCOc1ccc(cc1)C(=O)
    NC[C@@H]2COc3ccccc3O2    		 2-[4-[[(3~{R})-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]phenoxy]ethyl-dimethyl-azanium
    17764
    D3
    ZINC000058661056    		 0 C21 H22 N3 O7 P InChI=1S/C21H22N3O7P/c25-
    18-10-20(31-19(18)12-30-3
    2(27,28)29)24-11-17(22-13
    -24)15-7-4-8-16(9-15)23-2
    1(26)14-5-2-1-3-6-14/h1-9
    ,11,13,18-20,25H,10,12H2,
    (H,23,26)(H2,27,28,29)/t1
    8-,19+,20+/m0/s1;
    OCVGIISTWVVLJA-XUVXKRRUSA-N    		 O[CH]1C[CH](O[CH]1CO[P](O)(O)=O)n2cnc(c2
    )c3cccc(NC(=O)c4ccccc4)c3; O=C(c1ccccc1)
    Nc4cccc(c2ncn(c2)C3OC(C(O)C3)COP(=O)(O)O
    )c4; c1ccc(cc1)C(=O)Nc2cccc(c2)c3cn(cn3)
    C4CC(C(O4)COP(=O)(O)O)O; c1ccc(cc1)C(=O)
    Nc2cccc(c2)c3cn(cn3)[C@H]4C[C@@H]([C@H](
    O4)COP(=O)(O)O)O; O[C@H]1C[C@@H](O[C@@H]
    1CO[P](O)(O)=O)n2cnc(c2)c3cccc(NC(=O)c4c
    cccc4)c3    		 1-(2-DEOXY-BETA-D-RIBOFURANOSYL)-4-(3-BENZAMIDO)PHENYLIMIDAZOLE
    17765
    D30
    CHEMBL501440
    ZINC000042804868    		 1 C31 H29 F3 O5 S InChI=1S/C31H29F3O5S/c1-2
    -3-6-17-37-27-18-21(19-38
    -23-12-10-22(11-13-23)31(
    32,33)34)9-15-29(27)40-28
    -16-14-26(39-20-30(35)36)
    24-7-4-5-8-25(24)28/h9-16
    ,18H,2,4-5,7-8,17,19-20H2
    ,1H3,(H,35,36);
    SIHDSSYICQEWRS-UHFFFAOYSA-N    		 CCC#CCOc1cc(ccc1Sc2ccc(c3c2CCCC3)OCC(=O)
    O)COc4ccc(cc4)C(F)(F)F; FC(F)(F)c4ccc(OC
    c3ccc(Sc1c2c(c(OCC(=O)O)cc1)CCCC2)c(OCC#
    CCC)c3)cc4; CCC#CCOc1cc(COc2ccc(cc2)C(F)
    (F)F)ccc1Sc3ccc(OCC(O)=O)c4CCCCc34    		 [(4-{[2-(pent-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}-5,6,7,8-tetrahydronaphthalen-1-yl)oxy]acetic acid
    17766
    D31
    CHEMBL356700
    DB07618
    ZINC000016051801    		 1 C24 H31 N5 O2 InChI=1S/C24H31N5O2/c25-1
    3-15-9-11-29(12-10-15)14-
    19(30)26-18-8-4-7-17-20(1
    8)24(31)21-22(27-28-23(17
    )21)16-5-2-1-3-6-16/h4,7-
    8,15-16H,1-3,5-6,9-14,25H
    2,(H,26,30)(H,27,28);
    AITZHKQVQNLKHI-UHFFFAOYSA-N    		 c1cc-2c(c(c1)NC(=O)CN3CCC(CC3)CN)C(=O)c4
    c2n[nH]c4C5CCCCC5; NCC1CCN(CC1)CC(=O)Nc2
    cccc3c4n[nH]c(C5CCCCC5)c4C(=O)c23; O=C(N
    c3cccc2c1nnc(c1C(=O)c23)C4CCCCC4)CN5CCC(
    CC5)CN    		 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE;
    DIN-101312
    17767
    D32
    CHEMBL524063
    ZINC000038139028    		 1 C27 H23 F3 O5 S InChI=1S/C27H23F3O5S/c1-4
    -13-33-23-14-19(15-34-21-
    8-6-20(7-9-21)27(28,29)30
    )5-11-25(23)36-24-12-10-2
    2(17(2)18(24)3)35-16-26(3
    1)32/h1,5-12,14H,13,15-16
    H2,2-3H3,(H,31,32);
    RMMWVBYHCKSFMW-UHFFFAOYSA-N    		 Cc1c(c(ccc1OCC(=O)O)Sc2ccc(cc2OCC#C)COc3
    ccc(cc3)C(F)(F)F)C; Cc1c(C)c(Sc2ccc(COc3
    ccc(cc3)C(F)(F)F)cc2OCC#C)ccc1OCC(O)=O;
    FC(F)(F)c3ccc(OCc2ccc(Sc1c(c(c(OCC(=O)O)
    cc1)C)C)c(OCC#C)c2)cc3    		 (2,3-dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid
    17768
    D33
    ZINC000058638439    		 0 C8 H13 N2 O6 P InChI=1S/C8H13N2O6P/c11-6
    -3-8(10-2-1-9-5-10)16-7(6
    )4-15-17(12,13)14/h1-2,5-
    8,11H,3-4H2,(H2,12,13,14)
    /t6-,7+,8+/m0/s1;
    YJJFDZQLJDAGPJ-XLPZGREQSA-N    		 c1cn(cn1)C2CC(C(O2)COP(=O)(O)O)O; O=P(O)
    (O)OCC2OC(n1cncc1)CC2O; c1cn(cn1)[C@H]2C
    [C@@H]([C@H](O2)COP(=O)(O)O)O; O[C@H]1C[
    C@@H](O[C@@H]1CO[P](O)(O)=O)n2ccnc2; O[C
    H]1C[CH](O[CH]1CO[P](O)(O)=O)n2ccnc2    		 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-imidazole
    17769
    D34
    ZINC000019321365    		 0 C26 H32 N4 O InChI=1S/C26H32N4O/c27-25
    (29-21-3-1-4-21)19-11-7-1
    7(8-12-19)23-15-16-24(31-
    23)18-9-13-20(14-10-18)26
    (28)30-22-5-2-6-22/h7-16,
    21-22,25-26,29-30H,1-6,27
    -28H2/t25-,26+;
    PSIYSVRPSISUSW-WMPKNSHKSA-N    		 o1c(ccc1c2ccc(cc2)C(N)NC3CCC3)c4ccc(cc4)
    C(N)NC5CCC5; c1cc(ccc1c2ccc(o2)c3ccc(cc3
    )C(N)NC4CCC4)C(N)NC5CCC5; N[CH](NC1CCC1)
    c2ccc(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)NC5C
    CC5; N[C@@H](NC1CCC1)c2ccc(cc2)c3oc(cc3)
    c4ccc(cc4)[C@H](N)NC5CCC5    		 2,5-BIS{[4-(N-CYCLOBUTYLDIAMINOMETHYL)PHENYL]}FURAN
    17770
    D35    		 0 C30 H40 N4 O InChI=1S/C30H40N4O/c31-29
    (33-25-7-3-1-4-8-25)23-15
    -11-21(12-16-23)27-19-20-
    28(35-27)22-13-17-24(18-1
    4-22)30(32)34-26-9-5-2-6-
    10-26/h11-20,25-26,29-30,
    33-34H,1-10,31-32H2/t29-,
    30?/m0/s1;
    RSCUVHWEUSXGAS-UFXYQILXSA-N    		 c1cc(ccc1c2ccc(o2)c3ccc(cc3)C(N)NC4CCCCC
    4)C(N)NC5CCCCC5; N[C@@H](NC1CCCCC1)c2ccc
    (cc2)c3oc(cc3)c4ccc(cc4)[C@H](N)NC5CCCCC
    5; o1c(ccc1c2ccc(cc2)C(N)NC3CCCCC3)c4ccc
    (cc4)C(N)NC5CCCCC5; N[CH](NC1CCCCC1)c2cc
    c(cc2)c3oc(cc3)c4ccc(cc4)[CH](N)NC5CCCCC
    5    		 2,5-BIS{[4-(N-CYCLOHEXYLDIAMINOMETHYL)PHENYL]}FURAN
    17771
    D36
    CHEMBL1825101
    ZINC000072182498    		 1 C20 H28 N8 O2 S InChI=1S/C20H28N8O2S/c1-3
    1(29,30)27(11-10-21)18-9-
    8-16(14-22-18)25-20-23-12
    -15-13-24-28(19(15)26-20)
    17-6-4-2-3-5-7-17/h8-9,12
    -14,17H,2-7,10-11,21H2,1H
    3,(H,23,25,26);
    SZKRTTIHILIRKD-UHFFFAOYSA-N    		 C[S](=O)(=O)N(CCN)c1ccc(Nc2ncc3cnn(C4CCC
    CCC4)c3n2)cn1; CS(=O)(=O)N(CCN)c1ccc(cn1
    )Nc2ncc3cnn(c3n2)C4CCCCCC4; O=S(=O)(N(c1
    ncc(cc1)Nc2ncc3c(n2)n(nc3)C4CCCCCC4)CCN)
    C    		 N-(2-aminoethyl)-N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide
    17772
    D37
    CHEMBL1825096
    ZINC000072182216    		 1 C18 H23 N7 O2 S InChI=1S/C18H23N7O2S/c1-2
    8(26,27)24-16-9-8-14(12-1
    9-16)22-18-20-10-13-11-21
    -25(17(13)23-18)15-6-4-2-
    3-5-7-15/h8-12,15H,2-7H2,
    1H3,(H,19,24)(H,20,22,23);
    PARUULGUCQEWNM-UHFFFAOYSA-N    		 C[S](=O)(=O)Nc1ccc(Nc2ncc3cnn(C4CCCCCC4)
    c3n2)cn1; CS(=O)(=O)Nc1ccc(cn1)Nc2ncc3cn
    n(c3n2)C4CCCCCC4; O=S(=O)(Nc1ncc(cc1)Nc2
    ncc3c(n2)n(nc3)C4CCCCCC4)C    		 N-{5-[(1-cycloheptyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)amino]pyridin-2-yl}methanesulfonamide
    17773
    D38
    ZINC000058660778    		 1 C22 H31 N5 O5 InChI=1S/C22H31N5O5/c1-14
    (2)18(20(28)24-19(22(31)3
    2)5-3-4-10-23)11-17-13-27
    (26-25-17)12-15-6-8-16(9-
    7-15)21(29)30/h6-9,13-14,
    18-19H,3-5,10-12,23H2,1-2
    H3,(H,24,28)(H,29,30)(H,3
    1,32)/t18-,19-/m0/s1;
    ZFYKXBBWZOQIRM-OALUTQOASA-N    		 CC(C)[CH](Cc1cn(Cc2ccc(cc2)C(O)=O)nn1)C(
    =O)N[CH](CCCCN)C(O)=O; CC(C)[C@H](Cc1cn(
    nn1)Cc2ccc(cc2)C(=O)O)C(=O)N[C@@H](CCCCN
    )C(=O)O; O=C(O)C(NC(=O)C(C(C)C)Cc1nnn(c1
    )Cc2ccc(C(=O)O)cc2)CCCCN; CC(C)C(Cc1cn(n
    n1)Cc2ccc(cc2)C(=O)O)C(=O)NC(CCCCN)C(=O)
    O; CC(C)[C@H](Cc1cn(Cc2ccc(cc2)C(O)=O)nn
    1)C(=O)N[C@@H](CCCCN)C(O)=O    		 N~2~-[(2S)-2-{[1-(4-carboxybenzyl)-1H-1,2,3-triazol-4-yl]methyl}-3-methylbutanoyl]-L-lysine
    17774
    D39
    ZINC000008437535    		 4 C40 H76 N O10 P InChI=1S/C40H76NO10P/c1-3
    -5-7-9-11-13-15-17-18-20-
    22-24-26-28-30-32-39(43)5
    1-36(34-49-52(46,47)50-35
    -37(41)40(44)45)33-48-38(
    42)31-29-27-25-23-21-19-1
    6-14-12-10-8-6-4-2/h17-18
    ,36-37H,3-16,19-35,41H2,1
    -2H3,(H,44,45)(H,46,47)/b
    18-17-/t36-,37+/m1/s1;
    OIWCYIUQAVBPGV-DAQGAKHBSA-N    		 CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCC(C(
    =O)O)N)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCCC
    CCCCCCCCC(=O)OC[CH](CO[P](O)(=O)OC[CH](N
    )C(O)=O)OC(=O)CCCCCCCC=CCCCCCCCC; CCCCCC
    CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H]
    (C(=O)O)N)OC(=O)CCCCCCC/C=C\CCCCCCCC; CC
    CCCCCCCCCCCCCC(=O)OC[C@H](CO[P](O)(=O)OC
    [C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCC
    C    		 (2~{S})-2-azanyl-3-[[(2~{R})-3-hexadecanoyloxy-2-[(~{Z})-octadec-9-enoyl]oxy-propoxy]-oxidanyl-phosphoryl]oxy-propanoic acid
    17775
    D3A
    CHEMBL2057280
    ZINC000072316226    		 1 C29 H31 Cl N2 O6 InChI=1S/C29H31ClN2O6/c1-
    36-24-7-3-5-20(29(24)37-2
    )28-21-16-19(30)8-9-22(21
    )32-12-4-6-23(32)25(38-28
    )17-26(33)31-13-10-18(11-
    14-31)15-27(34)35/h3-9,12
    ,16,18,25,28H,10-11,13-15
    ,17H2,1-2H3,(H,34,35)/t25
    -,28-/m1/s1;
    MSSQOQPKGAMUSY-LEAFIULHSA-N    		 COc1cccc([C@H]2O[C@H](CC(=O)N3CC[C@@H](C
    C3)CC(O)=O)c4cccn4c5ccc(Cl)cc25)c1OC; CO
    c1cccc(c1OC)C2c3cc(ccc3-n4cccc4C(O2)CC(=
    O)N5CCC(CC5)CC(=O)O)Cl; COc1cccc(c1OC)[C
    @@H]2c3cc(ccc3-n4cccc4[C@H](O2)CC(=O)N5C
    CC(CC5)CC(=O)O)Cl; O=C(O)CC5CCN(C(=O)CC3
    OC(c1cc(Cl)ccc1n2cccc23)c4cccc(OC)c4OC)C
    C5; COc1cccc([CH]2O[CH](CC(=O)N3CC[CH](C
    C3)CC(O)=O)c4cccn4c5ccc(Cl)cc25)c1OC    		 (1-{[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}piperidin-4-yl)acetic acid;
    2-(1-{2-[(4R,6S)-8-chloro-6-(2,3-dimethoxyphenyl)-4H,6H-pyrrolo[1,2-a][4,1]benzoxazepin-4-yl]acetyl}-4-piperidinyl)acet ic acid
    17776
    D3B
    CHEMBL4286620    		 2 C15 H17 N3 O4 S InChI=1S/C15H17N3O4S/c1-9
    -3-4-10(2)12(7-9)17-15(20
    )18-13-8-11(23(16,21)22)5
    -6-14(13)19/h3-8,19H,1-2H
    3,(H2,16,21,22)(H2,17,18,
    20);
    ITJAYNQSUKWUOO-UHFFFAOYSA-N    		 Cc1ccc(C)c(NC(=O)Nc2cc(ccc2O)[S](N)(=O)=
    O)c1; Cc1ccc(c(c1)NC(=O)Nc2cc(ccc2O)S(=O
    )(=O)N)C    		 1-(2,5-dimethylphenyl)-3-(2-oxidanyl-5-sulfamoyl-phenyl)urea
    17777
    D3C
    ZINC000098208780    		 2 C19 H20 F6 N4 O InChI=1S/C19H20F6N4O/c20-
    14-9-16(22)15(21)8-11(14)
    7-12(26)3-4-27-18(30)28-5
    -6-29-13(10-28)1-2-17(29)
    19(23,24)25/h1-2,8-9,12H,
    3-7,10,26H2,(H,27,30)/t12
    -/m0/s1;
    LULDEXNDCODGTE-LBPRGKRZSA-N    		 N[C@@H](CCNC(=O)N1CCn2c(C1)ccc2C(F)(F)F)
    Cc3cc(F)c(F)cc3F; N[CH](CCNC(=O)N1CCn2c(
    C1)ccc2C(F)(F)F)Cc3cc(F)c(F)cc3F; c1cc(n
    2c1CN(CC2)C(=O)NCCC(Cc3cc(c(cc3F)F)F)N)C
    (F)(F)F; c1cc(n2c1CN(CC2)C(=O)NCC[C@@H](
    Cc3cc(c(cc3F)F)F)N)C(F)(F)F; Fc1cc(c(F)c
    c1F)CC(N)CCNC(=O)N3Cc2ccc(n2CC3)C(F)(F)F    		 N-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butyl]-6-(trifluoromethyl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide
    17778
    D3D    		 4 C40 H77 O10 P InChI=1S/C40H77O10P/c1-3-
    5-7-9-11-13-15-17-18-20-2
    2-24-26-28-30-32-40(44)50
    -38(36-49-51(45,46)48-34-
    37(42)33-41)35-47-39(43)3
    1-29-27-25-23-21-19-16-14
    -12-10-8-6-4-2/h17-18,37-
    38,41-42H,3-16,19-36H2,1-
    2H3,(H,45,46)/b18-17+/t37
    -,38+/m1/s1;
    PAZGBAOHGQRCBP-UCZVXENKSA-N    		 CCCCCCCCCCCCCCCC(=O)OC[CH](CO[P](O)(=O)O
    C[CH](O)CO)OC(=O)CCCCCCCC=CCCCCCCCC; CCC
    CCCCCCCCCCCCC(=O)OC[C@@H](CO[P](O)(=O)OC
    [C@H](O)CO)OC(=O)CCCCCCC\C=C\CCCCCCCC; P
    (OCC(O)CO)(O)(OCC(COC(CCCCCCCCCCCCCCC)=O
    )OC(CCCCCCC\C=C\CCCCCCCC)=O)=O; CCCCCCCC
    CCCCCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O
    )CCCCCCCC=CCCCCCCCC; CCCCCCCCCCCCCCCC(=O
    )OC[C@@H](COP(=O)(O)OC[C@@H](CO)O)OC(=O)
    CCCCCCC/C=C/CCCCCCCC    		 (19S,22R,25R)-22,25,26-trihydroxy-16,22-dioxo-17,21,23-trioxa-22lambda~5~-phosphahexacosan-19-yl (9E)-octadec-9-enoate
    17779
    D3E
    CHEMBL452587
    DB07619
    ZINC000100078683    		 4 C24 H27 F3 N2 O2 InChI=1S/C24H27F3N2O2/c1-
    23(31,24(25,26)27)19-8-4-
    17(5-9-19)22(30)29(21-12-
    13-21)20-10-6-16(7-11-20)
    18-3-2-14-28-15-18/h2-5,8
    -9,14-16,20-21,31H,6-7,10
    -13H2,1H3/t16-,20-,23-/m0
    /s1;
    FLRYWTWLHWACRP-GRWTVWFQSA-N    		 CC(c1ccc(cc1)C(=O)N(C2CCC(CC2)c3cccnc3)C
    4CC4)(C(F)(F)F)O; C[C@](c1ccc(cc1)C(=O)N
    (C2CCC(CC2)c3cccnc3)C4CC4)(C(F)(F)F)O; C
    [C@](O)(c1ccc(cc1)C(=O)N(C2CC2)[C@@H]3CC
    [C@H](CC3)c4cccnc4)C(F)(F)F; C[C](O)(c1c
    cc(cc1)C(=O)N(C2CC2)[CH]3CC[CH](CC3)c4cc
    cnc4)C(F)(F)F; FC(F)(F)C(O)(c1ccc(cc1)C(
    =O)N(C2CC2)C4CCC(c3cccnc3)CC4)C    		 N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide
    17780
    D3F
    CHEMBL212218
    DB07620
    ZINC000008626709    		 1 C14 H7 Cl2 F3 N2 O6 S InChI=1S/C14H7Cl2F3N2O6S/
    c1-6-2-12(9(16)5-8(6)15)2
    8(26,27)13-10(20(22)23)3-
    7(14(17,18)19)4-11(13)21(
    24)25/h2-5H,1H3;
    INAZPZCJNPPHGV-UHFFFAOYSA-N    		 Cc1cc(c(Cl)cc1Cl)[S](=O)(=O)c2c(cc(cc2[N
    +]([O-])=O)C(F)(F)F)[N+]([O-])=O; Cc1cc(
    c(cc1Cl)Cl)S(=O)(=O)c2c(cc(cc2[N+](=O)[O
    -])C(F)(F)F)[N+](=O)[O-]; 2-[(2,4-dichlo
    ro-5-methylphenyl)sulfonyl]-1,3-dinitro-
    5-(trifluoromethyl)benzene    		 2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE;
    2-[(2,4-DICHLORO-5-METHYLPHENYL)SULFONYL]-1,3-DINITRO-5-(TRIFLUOROMETHYL) BENZENE
    17781
    D3G
    CHEMBL178090
    DB07621
    ZINC000013607134    		 4 C10 H10 N2 O InChI=1S/C10H10N2O/c11-6-
    9-3-4-10(13-9)8-2-1-5-12-
    7-8/h1-5,7H,6,11H2;
    LENAVORGWBTPJR-UHFFFAOYSA-N    		 n2cc(c1oc(cc1)CN)ccc2; c1cc(cnc1)c2ccc(o
    2)CN; NCc1oc(cc1)c2cccnc2    		 (5-(PYRIDIN-3-YL)FURAN-2-YL)METHANAMINE
    17782
    D3H    		 3 C8 H11 N3 O InChI=1S/C8H11N3O/c9-5-8(
    12)11-7-3-1-6(10)2-4-7/h1
    -4H,5,9-10H2,(H,11,12);
    DKCWGVIARWBMDV-UHFFFAOYSA-N    		 c1cc(ccc1N)NC(=O)CN; NCC(=O)Nc1ccc(N)cc1 ~{N}-(4-aminophenyl)-2-azanyl-ethanamide
    17783
    D3I    		 0 H2 O2 Rh2 InChI=1S/2H2O.2Rh/h2*1H2;
    ;/q;;;+2/p-2;
    PVWOYIBLLHKGIL-UHFFFAOYSA-L    		 O[Rh](O)[Rh] octaaqua-dirhodium (II, II) fragment
    17784
    D3J    		 6 C26 H18 Cl F N2 O3 S2 InChI=1S/C26H18ClFN2O3S2/
    c27-19-4-1-2-5-21(19)35-2
    4-20(31)14-26(30-25(24)32
    ,16-12-13-34-15-16)22-6-3
    -7-23(29-22)33-18-10-8-17
    (28)9-11-18/h1-13,15,31H,
    14H2,(H,30,32)/t26-/m1/s1;
    XFNQOQKMMIFYDK-AREMUKBSSA-N    		 c1c(ccc(c1)F)Oc5cccc(C2(CC(=C(C(=O)N2)Sc
    3c(Cl)cccc3)O)c4ccsc4)n5; c1ccc(c(c1)SC2
    =C(CC(NC2=O)(c3ccsc3)c4cccc(n4)Oc5ccc(cc
    5)F)O)Cl; OC1=C(Sc2ccccc2Cl)C(=O)N[C](C1
    )(c3cscc3)c4cccc(Oc5ccc(F)cc5)n4; c1ccc(
    c(c1)SC2=C(C[C@@](NC2=O)(c3ccsc3)c4cccc(
    n4)Oc5ccc(cc5)F)O)Cl; OC1=C(Sc2ccccc2Cl)
    C(=O)N[C@](C1)(c3cscc3)c4cccc(Oc5ccc(F)c
    c5)n4    		 (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-(4-fluorophenoxy)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one
    17785
    D3K    		 2 C20 H25 N O2 InChI=1S/C20H25NO2/c1-22-
    14-15-23-19-12-6-5-10-17(
    19)20(18-11-7-13-21-18)16
    -8-3-2-4-9-16/h2-6,8-10,1
    2,18,20-21H,7,11,13-15H2,
    1H3/t18-,20-/m1/s1;
    ZARLKYUJYNEEOE-UYAOXDASSA-N    		 COCCOc1ccccc1[C@H]([C@H]2CCCN2)c3ccccc3;
    COCCOc1ccccc1C(c2ccccc2)C3CCCN3; COCCOc
    1ccccc1[CH]([CH]2CCCN2)c3ccccc3; COCCOc1
    ccccc1[C@@H](c2ccccc2)[C@H]3CCCN3    		 (2~{R})-2-[(~{R})-[2-(2-methoxyethoxy)phenyl]-phenyl-methyl]pyrrolidine
    17786
    D3L
    CHEMBL140220
    ZINC000002526466    		 2 C16 H13 N O2 InChI=1S/C16H13NO2/c1-19-
    13-7-8-14-12(9-13)10-15(1
    7-14)16(18)11-5-3-2-4-6-1
    1/h2-10,17H,1H3;
    ICMIJSRDISNKOC-UHFFFAOYSA-N    		 COc1ccc2[nH]c(cc2c1)C(=O)c3ccccc3; COc1c
    cc2c(c1)cc([nH]2)C(=O)c3ccccc3    		 (5-methoxy-1H-indol-2-yl)-phenyl-methanone
    17787
    D3M
    CHEMBL476936
    ZINC000000126322    		 6 C8 H6 Cl2 O3 InChI=1S/C8H6Cl2O3/c1-13-
    7-5(10)3-2-4(9)6(7)8(11)1
    2/h2-3H,1H3,(H,11,12);
    IWEDIXLBFLAXBO-UHFFFAOYSA-N    		 COc1c(Cl)ccc(Cl)c1C(O)=O; COc1c(ccc(c1C(
    =O)O)Cl)Cl; Clc1ccc(Cl)c(c1OC)C(=O)O    		 3,6-dichloro-2-methoxybenzoic acid;
    Dicamba
    17788
    D3N
    ZINC000098208781    		 0 C16 H17 N2 O7 P InChI=1S/C16H17N2O7P/c19-
    12-7-14(25-13(12)8-24-26(
    21,22)23)18-11-6-2-4-9-3-
    1-5-10(15(9)11)17-16(18)2
    0/h1-6,12-14,19H,7-8H2,(H
    ,17,20)(H2,21,22,23)/t12-
    ,13+,14+/m0/s1;
    SQPAXPCPGSJUFJ-BFHYXJOUSA-N    		 c1cc2cccc3c2c(c1)NC(=O)N3C4CC(C(O4)COP(=
    O)(O)O)O; O[CH]1C[CH](O[CH]1CO[P](O)(O)=
    O)N2C(=O)Nc3cccc4cccc2c34; O[C@H]1C[C@@H
    ](O[C@@H]1CO[P](O)(O)=O)N2C(=O)Nc3cccc4c
    ccc2c34; O=P(O)(O)OCC4OC(N1C(=O)Nc3c2c1c
    ccc2ccc3)CC4O; c1cc2cccc3c2c(c1)NC(=O)N3
    [C@H]4C[C@@H]([C@H](O4)COP(=O)(O)O)O    		 1-(2-deoxy-5-O-phosphono-beta-D-erythro-pentofuranosyl)-1H-perimidin-2(3H)-one
    17789
    D3O    		 5 D3 O InChI=1S/H2O/h1H2/p+1/i/h
    D3;
    XLYOFNOQVPJJNP-ZRLBSURWSA-O    		 [2H][O+]([2H])[2H]; [O+]([2H])([2H])[2H] trideuteriooxidanium;
    perdeuterated oxonium
    17790
    D3P
    CHEMBL74987
    ZINC000002379561    		 0 C8 H9 N O4 InChI=1S/C8H9NO4/c9-7(8(1
    2)13)4-1-5(10)3-6(11)2-4/
    h1-3,7,10-11H,9H2,(H,12,1
    3)/t7-/m1/s1;
    HOOWCUZPEFNHDT-SSDOTTSWSA-N    		 N[CH](C(O)=O)c1cc(O)cc(O)c1; N[C@@H](C(O
    )=O)c1cc(O)cc(O)c1; c1c(cc(cc1O)O)[C@H](
    C(=O)O)N; O=C(O)C(c1cc(O)cc(O)c1)N; c1c(
    cc(cc1O)O)C(C(=O)O)N    		 (2R)-AMINO(3,5-DIHYDROXYPHENYL)ACETIC ACID
    17791
    D3Q    		 2 C18 H21 N O InChI=1S/C18H21NO/c1-20-1
    6-10-5-9-15(13-16)18(17-1
    1-6-12-19-17)14-7-3-2-4-8
    -14/h2-5,7-10,13,17-19H,6
    ,11-12H2,1H3/t17-,18-/m1/
    s1;
    JABPEOHMWOYYAX-QZTJIDSGSA-N    		 COc1cccc(c1)[C@H]([C@H]2CCCN2)c3ccccc3;
    COc1cccc(c1)C(c2ccccc2)C3CCCN3; COc1cccc
    (c1)[CH]([CH]2CCCN2)c3ccccc3; COc1cccc(c
    1)[C@@H](c2ccccc2)[C@H]3CCCN3    		 (2~{R})-2-[(~{R})-(3-methoxyphenyl)-phenyl-methyl]pyrrolidine
    17792
    D3R
    CHEMBL4756418    		 4 C30 H32 N2 O6 S InChI=1S/C30H32N2O6S/c1-2
    9(2,3)38-28(35)32-15-14-3
    0(23-10-5-6-11-24(23)31-2
    7(30)34)26(32)21-9-7-8-19
    (16-21)20-12-13-22(18-33)
    25(17-20)39(4,36)37/h5-13
    ,16-17,26,33H,14-15,18H2,
    1-4H3,(H,31,34)/t26-,30-/
    m1/s1;
    WCOXMLFEWOILDZ-PDDLMNHVSA-N    		 CC(C)(C)OC(=O)N1CCC2(C1c3cccc(c3)c4ccc(c
    (c4)S(=O)(=O)C)CO)c5ccccc5NC2=O; CC(C)(C
    )OC(=O)N1CC[C@]2([C@H]1c3cccc(c3)c4ccc(c
    (c4)S(=O)(=O)C)CO)c5ccccc5NC2=O; CC(C)(C
    )OC(=O)N1CC[C]2([CH]1c3cccc(c3)c4ccc(CO)
    c(c4)[S](C)(=O)=O)C(=O)Nc5ccccc25; CC(C)
    (C)OC(=O)N1CC[C@@]2([C@H]1c3cccc(c3)c4cc
    c(CO)c(c4)[S](C)(=O)=O)C(=O)Nc5ccccc25    		 ~{tert}-butyl (2'~{R},3~{R})-2'-[3-[4-(hydroxymethyl)-3-methylsulfonyl-phenyl]phenyl]-2-oxidanylidene-spiro[1~{H}-indole-3,3'-pyrrolidine]-1'-carboxylate
    17793
    D3S    		 6 C23 H17 Cl O4 S InChI=1S/C23H17ClO4S/c24-
    17-11-5-7-13-20(17)29-21-
    19(26)14-23(28-22(21)27,1
    5-8-2-1-3-9-15)16-10-4-6-
    12-18(16)25/h1-13,25-26H,
    14H2/t23-/m0/s1;
    ARSBHTFMIZULEW-QHCPKHFHSA-N    		 OC1=C(Sc2ccccc2Cl)C(=O)O[C](C1)(c3ccccc3
    )c4ccccc4O; c1ccc(cc1)C2(CC(=C(C(=O)O2)S
    c3ccccc3Cl)O)c4ccccc4O; c1ccc(cc1)[C@@]2
    (CC(=C(C(=O)O2)Sc3ccccc3Cl)O)c4ccccc4O;
    c4ccc(SC=2C(OC(c1ccccc1O)(CC=2O)c3ccccc3
    )=O)c(c4)Cl; OC1=C(Sc2ccccc2Cl)C(=O)O[C@
    @](C1)(c3ccccc3)c4ccccc4O    		 (6S)-3-[(2-chlorophenyl)sulfanyl]-4-hydroxy-6-(2-hydroxyphenyl)-6-phenyl-5,6-dihydro-2H-pyran-2-one
    17794
    D3T
    CHEMBL566812
    ZINC000013519271    		 32 C10 H17 N2 O13 P3 InChI=1S/C10H17N2O13P3/c1
    -6-4-12(10(14)11-9(6)13)8
    -3-2-7(23-8)5-22-27(18,19
    )25-28(20,21)24-26(15,16)
    17/h4,7-8H,2-3,5H2,1H3,(H
    ,18,19)(H,20,21)(H,11,13,
    14)(H2,15,16,17)/t7-,8+/m
    0/s1;
    URGJWIFLBWJRMF-JGVFFNPUSA-N    		 CC1=CN(C(=O)NC1=O)C2CCC(O2)COP(=O)(O)OP(
    =O)(O)OP(=O)(O)O; CC1=CN([C@H]2CC[C@@H](
    CO[P@](O)(=O)O[P@@](O)(=O)O[P](O)(O)=O)O
    2)C(=O)NC1=O; CC1=CN(C(=O)NC1=O)[C@H]2CC
    [C@H](O2)CO[P@@](=O)(O)O[P@](=O)(O)OP(=O
    )(O)O; CC1=CN([CH]2CC[CH](CO[P](O)(=O)O[
    P](O)(=O)O[P](O)(O)=O)O2)C(=O)NC1=O    		 2',3'-DIDEOXY-THYMIDINE-5'-TRIPHOSPHATE
    17795
    D3U    		 1 C36 H41 N9 O15 P2 InChI=1S/C36H41N9O15P2/c1
    -17-10-21-22(11-18(17)2)4
    5-9-8-20(19-6-4-3-5-7-19)
    36(45)33(41-35(52)42-34(3
    6)51)43(21)12-23(46)27(48
    )24(47)13-57-61(53,54)60-
    62(55,56)58-14-25-28(49)2
    9(50)32(59-25)44-16-40-26
    -30(37)38-15-39-31(26)44/
    h3-11,15-16,20,23-25,27-2
    9,32,46-50H,12-14H2,1-2H3
    ,(H,53,54)(H,55,56)(H2,37
    ,38,39)(H,42,51,52)/t20-,
    23-,24+,25+,27-,28+,29+,3
    2+,36-/m0/s1;
    LTYXJNFFNLDHFB-VXYXFEBYSA-N    		 Cc1cc2c(cc1C)N(C3=NC(=O)NC(=O)[C@@]34N2C
    =C[C@H]4c5ccccc5)C[C@@H]([C@@H]([C@@H](C
    OP(=O)(O)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([
    C@@H](O6)n7cnc8c7ncnc8N)O)O)O)O)O; Cc1cc
    2N(C[C@H](O)[C@H](O)[C@H](O)CO[P](O)(=O)
    O[P](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]
    3O)n4cnc5c(N)ncnc45)C6=NC(=O)NC(=O)[C@]6
    7[C@@H](C=CN7c2cc1C)c8ccccc8; Cc1cc2c(cc
    1C)N(C3=NC(=O)NC(=O)C34N2C=CC4c5ccccc5)C
    C(C(C(COP(=O)(O)OP(=O)(O)OCC6C(C(C(O6)n7
    cnc8c7ncnc8N)O)O)O)O)O; Cc1cc2N(C[CH](O)
    [CH](O)[CH](O)CO[P](O)(=O)O[P](O)(=O)OC[
    CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45
    )C6=NC(=O)NC(=O)[C]67[CH](C=CN7c2cc1C)c8
    ccccc8    		 2-PCPA derivative
    17796
    D3V    		 1 C27 H44 O3 InChI=1S/C27H44O3/c1-18(2
    )8-6-15-27(5,30)25-13-12-
    23-20(9-7-14-26(23,25)4)1
    0-11-21-16-22(28)17-24(29
    )19(21)3/h10-11,18,22-25,
    28-30H,3,6-9,12-17H2,1-2,
    4-5H3/b20-10+,21-11-/t22-
    ,23+,24+,25+,26+,27+/m1/s
    1;
    RLDKSDBKVGPMKA-YAUUYYILSA-N    		 CC(C)CCC[C@@](C)([C@H]1CC[C@@H]\2[C@@]1(
    CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C
    )O; CC(C)CCC[C@](C)(O)[C@H]1CC[C@H]2/C(C
    CC[C@]12C)=C/C=C3/C[C@@H](O)C[C@H](O)C3=
    C; CC(C)CCCC(C)(C1CCC2C1(CCCC2=CC=C3CC(C
    C(C3=C)O)O)C)O; CC(C)CCC[C](C)(O)[CH]1CC
    [CH]2C(CCC[C]12C)=CC=C3C[CH](O)C[CH](O)C
    3=C    		 1a,20S-dihydroxyvitamin D3
    17797
    D3W    		 2 C18 H21 N O InChI=1S/C18H21NO/c1-20-1
    7-12-6-5-10-15(17)18(16-1
    1-7-13-19-16)14-8-3-2-4-9
    -14/h2-6,8-10,12,16,18-19
    H,7,11,13H2,1H3/t16-,18-/
    m1/s1;
    XSMYZJLQYZPORS-SJLPKXTDSA-N    		 COc1ccccc1[C@@H](c2ccccc2)[C@H]3CCCN3; C
    Oc1ccccc1[C@H]([C@H]2CCCN2)c3ccccc3; COc
    1ccccc1C(c2ccccc2)C3CCCN3; COc1ccccc1[CH
    ]([CH]2CCCN2)c3ccccc3    		 (2~{R})-2-[(~{R})-(2-methoxyphenyl)-phenyl-methyl]pyrrolidine
    17798
    D3X
    CHEMBL1232074
    ZINC000058660563    		 1 C17 H26 N2 O11 S InChI=1S/C17H26N2O11S/c1-
    28-10-2-4-11(5-3-10)31(26
    ,27)19(8-13(21)18-25)6-7-
    29-17-16(24)15(23)14(22)1
    2(9-20)30-17/h2-5,12,14-1
    7,20,22-25H,6-9H2,1H3,(H,
    18,21)/t12-,14-,15+,16-,1
    7-/m1/s1;
    RBZQWZODGBMNHX-USACIQFYSA-N    		 COc1ccc(cc1)[S](=O)(=O)N(CCO[C@@H]2O[C@H
    ](CO)[C@@H](O)[C@H](O)[C@H]2O)CC(=O)NO;
    COc1ccc(cc1)[S](=O)(=O)N(CCO[CH]2O[CH](C
    O)[CH](O)[CH](O)[CH]2O)CC(=O)NO; COc1ccc
    (cc1)S(=O)(=O)N(CCO[C@H]2[C@@H]([C@H]([C
    @@H]([C@H](O2)CO)O)O)O)CC(=O)NO; COc1ccc
    (cc1)S(=O)(=O)N(CCOC2C(C(C(C(O2)CO)O)O)O
    )CC(=O)NO; O=S(=O)(c1ccc(OC)cc1)N(CCOC2O
    C(C(O)C(O)C2O)CO)CC(=O)NO    		 N-hydroxy-2-{[(4-methoxyphenyl)sulfonyl](2-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl]oxy}ethyl)amino}acetamide
    17799
    D3Y
    ZINC000095920739    		 15 C19 H23 N7 O5 InChI=1S/C19H23N7O5/c20-1
    1(5-9-1-3-10(28)4-2-9)18(
    30)25-13-12(6-27)31-19(15
    (13)29)26-8-24-14-16(21)2
    2-7-23-17(14)26/h1-4,7-8,
    11-13,15,19,27-29H,5-6,20
    H2,(H,25,30)(H2,21,22,23)
    /t11-,12-,13-,15-,19-/m1/
    s1;
    GCCJIIJWAJOTAC-XDJZACDYSA-N    		 N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H]2[C@@H](O
    )[C@@H](O[C@@H]2CO)n3cnc4c(N)ncnc34; N[C
    H](Cc1ccc(O)cc1)C(=O)N[CH]2[CH](O)[CH](O
    [CH]2CO)n3cnc4c(N)ncnc34; c1cc(ccc1CC(C(
    =O)NC2C(OC(C2O)n3cnc4c3ncnc4N)CO)N)O; O=
    C(NC3C(OC(n2cnc1c(ncnc12)N)C3O)CO)C(N)Cc
    4ccc(O)cc4; c1cc(ccc1C[C@H](C(=O)N[C@@H]
    2[C@H](O[C@H]([C@@H]2O)n3cnc4c3ncnc4N)CO
    )N)O    		 3'-deoxy-3'-(D-tyrosylamino)adenosine
    17800
    D3Z    		 1 C9 H12 N2 O5 InChI=1S/C9H12N2O5/c1-4-6
    (13)7(14)8(16-4)11-3-2-5(
    12)10-9(11)15/h2-4,6-8,13
    -14H,1H3,(H,10,12,15)/t4-
    ,6+,7-,8-/m0/s1;
    WUBAOANSQGKRHF-UCVXFZOQSA-N    		 CC1C(C(C(O1)N2C=CC(=O)NC2=O)O)O; O=C1NC(
    =O)N(C=C1)C2OC(C(O)C2O)C; C[C@@H]1O[C@@H
    ]([C@@H](O)[C@@H]1O)N2C=CC(=O)NC2=O; C[C
    H]1O[CH]([CH](O)[CH]1O)N2C=CC(=O)NC2=O;
    C[C@H]1[C@H]([C@@H]([C@H](O1)N2C=CC(=O)N
    C2=O)O)O    		 1-(5-deoxy-beta-L-xylofuranosyl)pyrimidine-2,4(1H,3H)-dione
    Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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