小分子和化合物库
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AlprostadilCAS号 : 745-65-3(DMSO)分子式: C20H34O5 分子量: 354.48SMILES: CCCCCC(O)/C=C/C1C(O)CC(=O)C1CCCCCCC(O)=O
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前列腺素E1分子式: C20H34O5 分子量: 354.48IUPAC Name: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acidSMILES: CCCCCC(C=CC1C(CC(=O)C1CCCCCCC(=O)O)O)OInChIKey: GMVPRGQOIOIIMI-DWKJAMRDSA-NInChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1
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R)-Butaprost,EP2激动剂CAS号 : 69648-38-0 Compound CID : 5311035分子式: C24H40O5 分子量: 408.57IUPAC Name: methyl 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4R)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoateSMILES: CCCC1(CCC1)C(CC=CC2C(CC(=O)C2CCCCCCC(=O)OC)O)OInChIKey: XRISENIKJUKIHD-LHQZMKCDSA-NInChI: InChI=1S/C24H40O5/c1-3-14-24(15-9-16-24)22(27)12-8-11-19-18(20(25)17-21(19)26)10-6-4-5-7-13-23(28)29-2/h8,11,18-19,21-22,26-27H,3-7,9-10,12-17H2,1-2H3/b11-8+/t18-,19-,21-,22-/m1/s1
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伊洛前列素CAS号 : 78919-13-8 Compound CID : 5311181分子式: C22H32O4 分子量: 360.49IUPAC Name: (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-4-methyloct-1-en-6-ynyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acidSMILES: CC#CCC(C)C(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)OInChIKey: HIFJCPQKFCZDDL-ACWOEMLNSA-NInChI: InChI=1S/C22H32O4/c1-3-4-7-15(2)20(23)11-10-18-19-13-16(8-5-6-9-22(25)26)12-17(19)14-21(18)24/h8,10-11,15,17-21,23-24H,5-7,9,12-14H2,1-2H3,(H,25,26)/b11-10+,16-8+/t15?,17-,18+,19-,20+,21+/m0/s1
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9,11-二脱氧基-11α,9α-亚甲基环氧前列腺素 F2αCAS号 : 56985-40-1 Compound CID : 5311493分子式: C21H34O4 分子量: 350.49IUPAC Name: (Z)-7-[(1R,4S,5S,6R)-6-[(E,3S)-3-hydroxyoct-1-enyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acidSMILES: CCCCCC(C=CC1C2CC(C1CC=CCCCC(=O)O)CO2)OInChIKey: LQANGKSBLPMBTJ-BRSNVKEHSA-NInChI: InChI=1S/C21H34O4/c1-2-3-6-9-17(22)12-13-19-18(16-14-20(19)25-15-16)10-7-4-5-8-11-21(23)24/h4,7,12-13,16-20,22H,2-3,5-6,8-11,14-15H2,1H3,(H,23,24)/b7-4-,13-12+/t16-,17+,18+,19-,20-/m1/s1
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赛乐西帕CAS号 : 475086-01-2 Compound CID : 9913767分子式: C26H32N4O4S 分子量: 496.62IUPAC Name: 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]-N-methylsulfonylacetamideSMILES: CC(C)N(CCCCOCC(=O)NS(=O)(=O)C)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3InChIKey: QXWZQTURMXZVHJ-UHFFFAOYSA-NInChI: InChI=1S/C26H32N4O4S/c1-20(2)30(16-10-11-17-34-19-24(31)29-35(3,32)33)23-18-27-25(21-12-6-4-7-13-21)26(28-23)22-14-8-5-9-15-22/h4-9,12-15,18,20H,10-11,16-17,19H2,1-3H3,(H,29,31)
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BMY 45778,非前列腺素前列环素IP受体部分激动剂CAS号 : 152575-66-1 Compound CID : 127861分子式: C26H18N2O5 分子量: 438.44IUPAC Name: 2-[3-[4-(4,5-diphenyl-1,3-oxazol-2-yl)-1,3-oxazol-5-yl]phenoxy]acetic acidSMILES: C1=CC=C(C=C1)C2=C(OC(=N2)C3=C(OC=N3)C4=CC(=CC=C4)OCC(=O)O)C5=CC=CC=C5InChIKey: DSRSEEYZGWTODH-UHFFFAOYSA-NInChI: InChI=1S/C26H18N2O5/c29-21(30)15-31-20-13-7-12-19(14-20)24-23(27-16-32-24)26-28-22(17-8-3-1-4-9-17)25(33-26)18-10-5-2-6-11-18/h1-14,16H,15H2,(H,29,30)
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Butaprost,游离酸CAS号 : 433219-55-7 Compound CID : 25886893分子式: C23H38O5 分子量: 394.6IUPAC Name: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,4S)-4-hydroxy-4-(1-propylcyclobutyl)but-1-enyl]-5-oxocyclopentyl]heptanoic acidSMILES: CCCC1(CCC1)C(CC=CC2C(CC(=O)C2CCCCCCC(=O)O)O)OInChIKey: PAYNQYXOKJDXAV-ZHIWTBQHSA-NInChI: InChI=1S/C23H38O5/c1-2-13-23(14-8-15-23)21(26)11-7-10-18-17(19(24)16-20(18)25)9-5-3-4-6-12-22(27)28/h7,10,17-18,20-21,25-26H,2-6,8-9,11-16H2,1H3,(H,27,28)/b10-7+/t17-,18-,20-,21+/m1/s1
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RO1138452CAS号 : 221529-58-4 Compound CID : 9839644分子式: C19H23N3O 分子量: 309.4IUPAC Name: N-[4-[(4-propan-2-yloxyphenyl)methyl]phenyl]-4,5-dihydro-1H-imidazol-2-amineSMILES: CC(C)OC1=CC=C(C=C1)CC2=CC=C(C=C2)NC3=NCCN3InChIKey: GYYRMJMXXLJZAB-UHFFFAOYSA-NInChI: InChI=1S/C19H23N3O/c1-14(2)23-18-9-5-16(6-10-18)13-15-3-7-17(8-4-15)22-19-20-11-12-21-19/h3-10,14H,11-13H2,1-2H3,(H2,20,21,22)
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前列腺素CAS号 : 108945-35-3 Compound CID : 5311243分子式: C24H30O5 分子量: 398.49IUPAC Name: 3-[(Z)-[(3aR,4R,5R,6aS)-4-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-ylidene]methyl]benzoic acidSMILES: C1CCC(CC1)C(C=CC2C(CC3C2CC(=CC4=CC(=CC=C4)C(=O)O)O3)O)OInChIKey: ZLJOKYGJNOQXDP-OZUBPDBUSA-NInChI: InChI=1S/C24H30O5/c25-21(16-6-2-1-3-7-16)10-9-19-20-13-18(29-23(20)14-22(19)26)12-15-5-4-8-17(11-15)24(27)28/h4-5,8-12,16,19-23,25-26H,1-3,6-7,13-14H2,(H,27,28)/b10-9+,18-12-/t19-,20-,21-,22-,23+/m1/s1
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碳环素(碳环PGI 2)CAS号 : 69552-46-1 Compound CID : 6436393分子式: C21H34O4 分子量: 350.49IUPAC Name: (5E)-5-[(3aS,4R,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]pentanoic acidSMILES: CCCCCC(C=CC1C(CC2C1CC(=CCCCC(=O)O)C2)O)OInChIKey: XZFRIPGNUQRGPI-WBQKLGIQSA-NInChI: InChI=1S/C21H34O4/c1-2-3-4-8-17(22)10-11-18-19-13-15(7-5-6-9-21(24)25)12-16(19)14-20(18)23/h7,10-11,16-20,22-23H,2-6,8-9,12-14H2,1H3,(H,24,25)/b11-10+,15-7+/t16-,17-,18+,19-,20+/m0/s1
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MRE-269 (ACT-333679)CAS号 : 475085-57-5 Compound CID : 9931891分子式: C25H29N3O3 分子量: 419.52IUPAC Name: 2-[4-[(5,6-diphenylpyrazin-2-yl)-propan-2-ylamino]butoxy]acetic acidSMILES: CC(C)N(CCCCOCC(=O)O)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3InChIKey: OJQMKCBWYCWFPU-UHFFFAOYSA-NInChI: InChI=1S/C25H29N3O3/c1-19(2)28(15-9-10-16-31-18-23(29)30)22-17-26-24(20-11-5-3-6-12-20)25(27-22)21-13-7-4-8-14-21/h3-8,11-14,17,19H,9-10,15-16,18H2,1-2H3,(H,29,30)
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