Targets

Cas#: 857890-39-2        Compound CID:  11237762

Formula:  C₂₁H₁₉N₄O₄Cl.CH₄O₃S        Molecular Weight: 522.96

IUPAC Name: 4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-7-methoxyquinoline-6-carboxamide;methanesulfonic acid

SMILES: COC1=CC2=NC=CC(=C2C=C1C(=O)N)OC3=CC(=C(C=C3)NC(=O)NC4CC4)Cl.CS(=O)(=O)O

InChIKey: HWLFIUUAYLEFCT-UHFFFAOYSA-N

InChI: InChI=1S/C21H19ClN4O4.CH4O3S/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11;1-5(2,3)4/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28);1H3,(H,2,3,4)

Cas#: 129830-38-2       

Formula:  C₁₄H₂₁N₃O·2HCl        Molecular Weight: 320.26

IUPAC Name: 4-[(1R)-1-aminoethyl]-N-pyridin-4-ylcyclohexane-1-carboxamide;dihydrochloride

SMILES: Cl.Cl.C[C@@H](N)[C@H]1CC[C@@H](CC1)C(=O)Nc2ccncc2

InChIKey: IDDDVXIUIXWAGJ-DDSAHXNVSA-N

InChI: InChI=1S/C14H21N3O.2ClH/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13;;/h6-12H,2-5,15H2,1H3,(H,16,17,18);2*1H/t10-,11?,12?;;/m1../s1

Cas#: 478149-53-0        Compound CID:  9930121

Formula:  C₁₅H₁₇N₃O₂        Molecular Weight: 271.31

IUPAC Name: N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]furo[2,3-c]pyridine-5-carboxamide

SMILES: O=C(N[C@H]1CN2CC[C@H]1CC2)c3cc4ccoc4cn3

InChIKey: IPKZCLGGYKRDES-ZDUSSCGKSA-N

InChI: InChI=1S/C15H17N3O2/c19-15(12-7-11-3-6-20-14(11)8-16-12)17-13-9-18-4-1-10(13)2-5-18/h3,6-8,10,13H,1-2,4-5,9H2,(H,17,19)/t13-/m0/s1

Cas#: 50-11-3        Compound CID:  4099

Formula:  C₉H₁₄N₂O₃        Molecular Weight: 198.22

IUPAC Name: 5,5-diethyl-6-hydroxy-3-methyl-2,3,4,5-tetrahydropyrimidine-2,4-dione

SMILES: CCC1(CC)C(=NC(=O)N(C1=O)C)O

InChIKey: FWJKNZONDWOGMI-UHFFFAOYSA-N

InChI: InChI=1S/C9H14N2O3/c1-4-9(5-2)6(12)10-8(14)11(3)7(9)13/h4-5H2,1-3H3,(H,10,12,14)

Cas#: 54724-00-4        Compound CID:  64689

Formula:  C₆H₁₂O₆        Molecular Weight: 180.16

IUPAC Name: (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

SMILES: C(C1C(C(C(C(O1)O)O)O)O)O

InChIKey: WQZGKKKJIJFFOK-VFUOTHLCSA-N

InChI: InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3-,4+,5-,6-/m1/s1

Cas#: 229971-81-7       

Formula:  C₂₂H₃₄N₈O₆S₂        Molecular Weight: 570.69

IUPAC Name: (4R,7S,10S,13S,16R)-16-acetamido-13-(1H-imidazol-5-ylmethyl)-10-methyl-6,9,12,15-tetraoxo-7-propan-2-yl-1,2-dithia-5,8,11,14-tetrazacycloheptadecane-4-carboxamide

SMILES: CC1C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=CN=CN2)NC(=O)C)C(=O)N)C(C)C

InChIKey: FQVLRGLGWNWPSS-BXBUPLCLSA-N

InChI: InChI=1S/C22H34N8O6S2/c1-10(2)17-22(36)29-15(18(23)32)7-37-38-8-16(27-12(4)31)21(35)28-14(5-13-6-24-9-25-13)20(34)26-11(3)19(33)30-17/h6,9-11,14-17H,5,7-8H2,1-4H3,(H2,23,32)(H,24,25)(H,26,34)(H,27,31)(H,28,35)(H,29,36)(H,30,33)/t11-,14-,15-,16-,17-/m0/s1

Cas#: 64193-01-7       

Formula:  C₆H₅CH₂13CH(NH₂)CO₂H        Molecular Weight: 166.18

IUPAC Name: phenyl (2S)-2-amino(213C)propanoate

SMILES: CC(C(=O)OC1=CC=CC=C1)N

InChIKey: HCRMTRJXSDDOIK-DYQYKUGJSA-N

InChI: InChI=1S/C9H11NO2/c1-7(10)9(11)12-8-5-3-2-4-6-8/h2-7H,10H2,1H3/t7-/m0/s1/i7+1

Cas#: 31098-42-7        Compound CID:  104807

Formula:  C₅H₁₄N₂S        Molecular Weight: 134.24

IUPAC Name: 2-(3-aminopropylamino)ethanethiol

SMILES: C(CN)CNCCS

InChIKey: YHPLKWQJMAYFCN-UHFFFAOYSA-N

InChI: InChI=1S/C5H14N2S/c6-2-1-3-7-4-5-8/h7-8H,1-6H2

Cas#: 26599-17-7        Compound CID:  168566

Formula:  C₉H₁₃N₃O₄S        Molecular Weight: 259.28

IUPAC Name: 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one

SMILES: C1=CN(C(=O)N=C1N)C2C(C(C(S2)CO)O)O

InChIKey: GAKJJSAXUFZQTL-CCXZUQQUSA-N

InChI: InChI=1S/C9H13N3O4S/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7+,8-/m1/s1

Cas#: 141256-04-4        Compound CID:  73652135

Formula:  C₉₂H₁₄₈O₄₆        Molecular Weight: 1990.13

SMILES: CC[C@H](C)[C@H](C[C@@H](CC(=O)O[C@@H](C[C@@H](CC(=O)O[C@H]1[C@H](O[C@H]([C@@H]([C@H]1O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)O)O)O)OC(=O)[C@]56CCC(C[C@H]5C7=CC[C@@H]8[C@]9(CC[C@@H]([C@@]([C@@H]9CC[C@]8([C@@]7(C[C@H]6O)C)C)(C)C=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)C)(C)C)C)O)[C@@H](C)CC)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O

Cas#: 70132-51-3        Compound CID:  104997

Formula:  C₁₁H₁₉ClN₄O₃        Molecular Weight: 290.75

SMILES: C1CCN(CC1)CC(CN2C=CN=C2[N+](=O)[O-])O.Cl

Cas#: 108648-07-3       

Formula:  C₃₅H₄₆O₂₀        Molecular Weight: 786.73

IUPAC Name: [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

SMILES: [H][C@@]1(O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)c(O)c3)O[C@H](CO[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2OC(=O)\C=C\c2ccc(O)c(O)c2)O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O

InChIKey: FSBUXLDOLNLABB-HSCIEKESSA-N

InChI: InChI=1S/C35H46O20/c1-14-24(42)26(44)29(47)35(51-14)55-32-30(48)34(49-9-8-16-3-6-18(38)20(40)11-16)53-22(13-50-33-28(46)27(45)25(43)21(12-36)52-33)31(32)54-23(41)7-4-15-2-5-17(37)19(39)10-15/h2-7,10-11,14,21-22,24-40,42-48H,8-9,12-13H2,1H3/b7-4+/t14-,21+,22+,24-,25-,26+,27-,28+,29+,30+,31+,32+,33+,34+,35-/m0/s1