小分子和化合物库
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NNC 63-0532,非肽NOP激动剂CAS号 : 250685-44-0 Compound CID : 9803475分子式: C27H29N3O3 分子量: 443.54IUPAC Name: methyl 2-[8-(naphthalen-1-ylmethyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetateSMILES: COC(=O)CN1CN(C2(C1=O)CCN(CC2)CC3=CC=CC4=CC=CC=C43)C5=CC=CC=C5InChIKey: AQMPIDSGLFVVPL-UHFFFAOYSA-NInChI: InChI=1S/C27H29N3O3/c1-33-25(31)19-29-20-30(23-11-3-2-4-12-23)27(26(29)32)14-16-28(17-15-27)18-22-10-7-9-21-8-5-6-13-24(21)22/h2-13H,14-20H2,1H3
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雷米普利CAS号 : 87333-19-5(DMSO)分子式: C23H32N2O5 分子量: 416.51SMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCC3CC2C(O)=O
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贝那普利游离碱CAS号 : 86541-75-5 Compound CID : 5362124分子式: C24H28N2O5 分子量: 424.49IUPAC Name: 2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acidSMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC2CCC3=CC=CC=C3N(C2=O)CC(=O)OInChIKey: XPCFTKFZXHTYIP-PMACEKPBSA-NInChI: InChI=1S/C24H28N2O5/c1-2-31-24(30)20(14-12-17-8-4-3-5-9-17)25-19-15-13-18-10-6-7-11-21(18)26(23(19)29)16-22(27)28/h3-11,19-20,25H,2,12-16H2,1H3,(H,27,28)/t19-,20-/m0/s1
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1-(3-Mercaptopropanoyl)-6-methylpiperidine-2-carboxylic acidCAS号 : 174909-66-1 Compound CID : 2834684分子式: C10H17NO3S 分子量: 231.31IUPAC Name: 6-methyl-1-(3-sulfanylpropanoyl)piperidine-2-carboxylic acidSMILES: CC1CCCC(N1C(=O)CCS)C(=O)OInChIKey: UHIOKYGCFGNNCU-UHFFFAOYSA-NInChI: InChI=1S/C10H17NO3S/c1-7-3-2-4-8(10(13)14)11(7)9(12)5-6-15/h7-8,15H,2-6H2,1H3,(H,13,14)
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LibenzaprilCAS号 : 109214-55-3 Compound CID : 71320分子式: C18H25N3O5 分子量: 363.4IUPAC Name: (2S)-6-amino-2-[[(3S)-1-(carboxymethyl)-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]hexanoic acidSMILES: C1CC2=CC=CC=C2N(C(=O)C1NC(CCCCN)C(=O)O)CC(=O)OInChIKey: AXTCRUUITQKBAV-KBPBESRZSA-NInChI: InChI=1S/C18H25N3O5/c19-10-4-3-6-14(18(25)26)20-13-9-8-12-5-1-2-7-15(12)21(17(13)24)11-16(22)23/h1-2,5,7,13-14,20H,3-4,6,8-11,19H2,(H,22,23)(H,25,26)/t13-,14-/m0/s1
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脑帕多CAS号 : 863513-91-1 Compound CID : 11848225分子式: C24H27FN2O 分子量: 378.48IUPAC Name: 6-fluoro-N,N-dimethyl-1'-phenylspiro[4,9-dihydro-3H-pyrano[3,4-b]indole-1,4'-cyclohexane]-1'-amineSMILES: CN(C)C1(CCC2(CC1)C3=C(CCO2)C4=C(N3)C=CC(=C4)F)C5=CC=CC=C5InChIKey: CSMVOZKEWSOFER-UHFFFAOYSA-NInChI: InChI=1S/C24H27FN2O/c1-27(2)23(17-6-4-3-5-7-17)11-13-24(14-12-23)22-19(10-15-28-24)20-16-18(25)8-9-21(20)26-22/h3-9,16,26H,10-15H2,1-2H3
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卡托普利CAS号 : 62571-86-2 Compound CID : 44093分子式: C9H15NO3S 分子量: 217.29IUPAC Name: (2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acidSMILES: CC(CS)C(=O)N1CCCC1C(=O)OInChIKey: FAKRSMQSSFJEIM-RQJHMYQMSA-NInChI: InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
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钙离子载体 A23187CAS号 : 52665-69-7 Compound CID : 11957499分子式: C29H37N3O6 分子量: 523.62IUPAC Name: 5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acidSMILES: CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NCInChIKey: HIYAVKIYRIFSCZ-CYEMHPAKSA-NInChI: InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1
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依那普利拉CAS号 : 76420-72-9 Compound CID : 5462501分子式: C18H28N2O7 分子量: 384.42IUPAC Name: (2S)-1-[(2S)-2-[[(1S)-1-carboxy-3-phenylpropyl]amino]propanoyl]pyrrolidine-2-carboxylic acidSMILES: CC(C(=O)N1CCCC1C(=O)O)NC(CCC2=CC=CC=C2)C(=O)OInChIKey: LZFZMUMEGBBDTC-QEJZJMRPSA-NInChI: InChI=1S/C18H24N2O5/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25)/t12-,14-,15-/m0/s1
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MCOPPB三盐酸盐水合物CAS号 : 1028969-49-4 Compound CID : 24800108分子式: C26H40N4 分子量: 408.6IUPAC Name: 1-[1-(1-methylcyclooctyl)piperidin-4-yl]-2-[(3R)-piperidin-3-yl]benzimidazoleSMILES: CC1(CCCCCCC1)N2CCC(CC2)N3C4=CC=CC=C4N=C3C5CCCNC5InChIKey: CYYNMPPFEJPBJD-OAQYLSRUSA-NInChI: InChI=1S/C26H40N4/c1-26(15-7-3-2-4-8-16-26)29-18-13-22(14-19-29)30-24-12-6-5-11-23(24)28-25(30)21-10-9-17-27-20-21/h5-6,11-12,21-22,27H,2-4,7-10,13-20H2,1H3/t21-/m1/s1
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群多普利CAS号 : 87679-37-6 Compound CID : 5484727分子式: C24H34N2O5 分子量: 430.55IUPAC Name: (2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acidSMILES: CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2C3CCCCC3CC2C(=O)OInChIKey: VXFJYXUZANRPDJ-WTNASJBWSA-NInChI: InChI=1S/C24H34N2O5/c1-3-31-24(30)19(14-13-17-9-5-4-6-10-17)25-16(2)22(27)26-20-12-8-7-11-18(20)15-21(26)23(28)29/h4-6,9-10,16,18-21,25H,3,7-8,11-15H2,1-2H3,(H,28,29)/t16-,18+,19-,20-,21-/m0/s1
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