小分子和化合物库

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9 项目

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  1. 伊曲康唑
    CAS号 : 84625-61-6        Compound CID : 3793
    分子式: C35H38Cl2N8O4        分子量: 705.63
    IUPAC Name: 2-butan-2-yl-4-[4-[4-[4-[[2-(2,4-dichlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
    SMILES: CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl
    InChIKey: VHVPQPYKVGDNFY-UHFFFAOYSA-N
    InChI: InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3
  2. VU 0469650 盐酸盐
    CAS号 : 1443748-47-7        Compound CID : 71680759
    分子式: C22H28N4O.HCl        分子量: 400.94
    IUPAC Name: 3-[(3R)-4-(adamantane-1-carbonyl)-3-methylpiperazin-1-yl]pyridine-2-carbonitrile;hydrochloride
    SMILES: CC1CN(CCN1C(=O)C23CC4CC(C2)CC(C4)C3)C5=C(N=CC=C5)C#N.Cl
    InChIKey: YENVAZRENOYZGQ-GUIQYPADSA-N
    InChI: InChI=1S/C22H28N4O.ClH/c1-15-14-25(20-3-2-4-24-19(20)13-23)5-6-26(15)21(27)22-10-16-7-17(11-22)9-18(8-16)12-22;/h2-4,15-18H,5-12,14H2,1H3;1H/t15-,16?,17?,18?,22?;/m1./s1
  3. (1S,3R)-ACPD,第I组和第II组mGlu激动剂
    CAS号 : 111900-32-4       
    分子式: C7H11NO4        分子量: 173.17
    IUPAC Name: (1S,3R)-1-aminocyclopentane-1,3-dicarboxylic acid
    SMILES: C1CC(CC1C(=O)O)(C(=O)O)N
    InChIKey: YFYNOWXBIBKGHB-FBCQKBJTSA-N
    InChI: InChI=1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7+/m1/s1
  4. RO 01-6128,mGlu1受体的正变构调节剂
    CAS号 : 302841-86-7        Compound CID : 9903898
    分子式: C17H17NO3        分子量: 283.32
    IUPAC Name: ethyl N-(2,2-diphenylacetyl)carbamate
    SMILES: CCOC(=O)NC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2
    InChIKey: ILSZPWZFQHSKLW-UHFFFAOYSA-N
    InChI: InChI=1S/C17H17NO3/c1-2-21-17(20)18-16(19)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15H,2H2,1H3,(H,18,19,20)
  5. FTIDC,mGlu1受体的负变构调节剂
    CAS号 : 873551-53-2        Compound CID : 11245287
    分子式: C18H23FN6O        分子量: 358.41
    IUPAC Name: 4-[1-(2-fluoropyridin-3-yl)-5-methyltriazol-4-yl]-N-methyl-N-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxamide
    SMILES: CC1=C(N=NN1C2=C(N=CC=C2)F)C3=CCN(CC3)C(=O)N(C)C(C)C
    InChIKey: CJTLKLBSIFQKNT-UHFFFAOYSA-N
    InChI: InChI=1S/C18H23FN6O/c1-12(2)23(4)18(26)24-10-7-14(8-11-24)16-13(3)25(22-21-16)15-6-5-9-20-17(15)19/h5-7,9,12H,8,10-11H2,1-4H3
  6. FITM,mGlu1受体的负变构调节剂
    CAS号 : 932737-65-0        Compound CID : 16660135
    分子式: C18H18FN5OS        分子量: 371.43
    IUPAC Name: 4-fluoro-N-methyl-N-[4-[6-(propan-2-ylamino)pyrimidin-4-yl]-1,3-thiazol-2-yl]benzamide
    SMILES: CC(C)NC1=NC=NC(=C1)C2=CSC(=N2)N(C)C(=O)C3=CC=C(C=C3)F
    InChIKey: WIVGIKIKQHUFOD-UHFFFAOYSA-N
    InChI: InChI=1S/C18H18FN5OS/c1-11(2)22-16-8-14(20-10-21-16)15-9-26-18(23-15)24(3)17(25)12-4-6-13(19)7-5-12/h4-11H,1-3H3,(H,20,21,22)
  7. DCG IV,II型mGlu激动剂
    CAS号 : 147782-19-2        Compound CID : 5310979
    分子式: C7H9NO6        分子量: 203.15
    IUPAC Name: (1R,2R)-3-[(S)-amino(carboxy)methyl]cyclopropane-1,2-dicarboxylic acid
    SMILES: C1(C(C1C(=O)O)C(=O)O)C(C(=O)O)N
    InChIKey: MATPZHBYOVDBLI-JJYYJPOSSA-N
    InChI: InChI=1S/C7H9NO6/c8-4(7(13)14)1-2(5(9)10)3(1)6(11)12/h1-4H,8H2,(H,9,10)(H,11,12)(H,13,14)/t2-,3-,4+/m1/s1
  8. BAY 36-7620,mGlu1反向激动剂
    CAS号 : 232605-26-4        Compound CID : 9903757
    分子式: C19H18O2        分子量: 278.35
    IUPAC Name: (3aS,6aS)-5-methylidene-3a-(naphthalen-2-ylmethyl)-1,4,6,6a-tetrahydrocyclopenta[c]furan-3-one
    SMILES: C=C1CC2COC(=O)C2(C1)CC3=CC4=CC=CC=C4C=C3
    InChIKey: CVIRWLJKDBYYOG-MJGOQNOKSA-N
    InChI: InChI=1S/C19H18O2/c1-13-8-17-12-21-18(20)19(17,10-13)11-14-6-7-15-4-2-3-5-16(15)9-14/h2-7,9,17H,1,8,10-12H2/t17-,19+/m1/s1
  9. EHT 1864,mGlu拮抗剂
    CAS号 : 168560-79-0        Compound CID : 2071
    分子式: C11H11NO4        分子量: 221.21
    IUPAC Name: 1-amino-2,3-dihydroindene-1,5-dicarboxylic acid
    SMILES: C1CC(C2=C1C=C(C=C2)C(=O)O)(C(=O)O)N
    InChIKey: LSTPKMWNRWCNLS-UHFFFAOYSA-N
    InChI: InChI=1S/C11H11NO4/c12-11(10(15)16)4-3-6-5-7(9(13)14)1-2-8(6)11/h1-2,5H,3-4,12H2,(H,13,14)(H,15,16)
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