小分子和化合物库

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  1. Ki16425,LPA1和LPA3受体拮抗剂
    CAS号 : 355025-24-0        Compound CID : 10367662
    分子式: C23H23ClN2O5S        分子量: 474.96
    IUPAC Name: 3-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methylsulfanyl]propanoic acid
    SMILES: CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)CSCCC(=O)O
    InChIKey: LLIFMNUXGDHTRO-UHFFFAOYSA-N
    InChI: InChI=1S/C23H23ClN2O5S/c1-14-21(25-23(29)30-15(2)18-5-3-4-6-19(18)24)22(31-26-14)17-9-7-16(8-10-17)13-32-12-11-20(27)28/h3-10,15H,11-13H2,1-2H3,(H,25,29)(H,27,28)
  2. 4'-[4-[[[(1R)-1-(2-氯苯基)乙氧基]羰基]氨基]-3-甲基-5-异恶唑基]-联苯-4-乙酸
    CAS号 : 1228690-19-4        Compound CID : 46240292
    分子式: C27H23ClN2O5        分子量: 490.93
    IUPAC Name: 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
    SMILES: CC1=NOC(=C1NC(=O)OC(C)C2=CC=CC=C2Cl)C3=CC=C(C=C3)C4=CC=C(C=C4)CC(=O)O
    InChIKey: WWQTWEWAPUCDDZ-QGZVFWFLSA-N
    InChI: InChI=1S/C27H23ClN2O5/c1-16-25(29-27(33)34-17(2)22-5-3-4-6-23(22)28)26(35-30-16)21-13-11-20(12-14-21)19-9-7-18(8-10-19)15-24(31)32/h3-14,17H,15H2,1-2H3,(H,29,33)(H,31,32)/t17-/m1/s1
  3. NAEPA
    CAS号 : 24435-25-4        Compound CID : 44343825
    分子式: C20H40NO5P        分子量: 405.51
    IUPAC Name: 2-[[(Z)-octadec-9-enoyl]amino]ethyl dihydrogen phosphate
    SMILES: CCCCCCCCC=CCCCCCCCC(=O)NCCOP(=O)(O)O
    InChIKey: BCSUWOZFWWBYSX-KTKRTIGZSA-N
    InChI: InChI=1S/C20H40NO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(22)21-18-19-26-27(23,24)25/h9-10H,2-8,11-19H2,1H3,(H,21,22)(H2,23,24,25)/b10-9-
  4. LPA2 拮抗剂 1
    CAS号 : 1017606-66-4       
    分子式: C20H23Cl2N5O2S2        分子量: 500.46
    IUPAC Name: N-[(2S)-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]propan-2-yl]-7-methylthieno[3,2-d]pyrimidin-4-amine
    SMILES: CC1=CSC2=C1N=CN=C2NC(C)CN3CCN(CC3)S(=O)(=O)C4=CC(=C(C=C4)Cl)Cl
    InChIKey: BPRNMVDTWIHULJ-AWEZNQCLSA-N
    InChI: InChI=1S/C20H23Cl2N5O2S2/c1-13-11-30-19-18(13)23-12-24-20(19)25-14(2)10-26-5-7-27(8-6-26)31(28,29)15-3-4-16(21)17(22)9-15/h3-4,9,11-12,14H,5-8,10H2,1-2H3,(H,23,24,25)/t14-/m0/s1
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