小分子和化合物库
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Y-33075,ROCK 抑制剂CAS号 : 199433-58-4 Compound CID : 9810884分子式: C16H16N4O 分子量: 280.33IUPAC Name: 4-[(1R)-1-aminoethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)benzamideSMILES: CC(C1=CC=C(C=C1)C(=O)NC2=C3C=CNC3=NC=C2)NInChIKey: JTVBXQAYBIJXRP-SNVBAGLBSA-NInChI: InChI=1S/C16H16N4O/c1-10(17)11-2-4-12(5-3-11)16(21)20-14-7-9-19-15-13(14)6-8-18-15/h2-10H,17H2,1H3,(H2,18,19,20,21)/t10-/m1/s1
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H-1152,ROCK 抑制剂CAS号 : 451462-58-1 Compound CID : 448043分子式: C16H21N3O2S 分子量: 319.42IUPAC Name: 4-methyl-5-[[(2S)-2-methyl-1,4-diazepan-1-yl]sulfonyl]isoquinolineSMILES: CC1CNCCCN1S(=O)(=O)C2=CC=CC3=C2C(=CN=C3)CInChIKey: AWDORCFLUJZUQS-ZDUSSCGKSA-NInChI: InChI=1S/C16H21N3O2S/c1-12-9-18-11-14-5-3-6-15(16(12)14)22(20,21)19-8-4-7-17-10-13(19)2/h3,5-6,9,11,13,17H,4,7-8,10H2,1-2H3/t13-/m0/s1
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(S)-AMPACAS号 : 83643-88-3分子式: C7H10N2O4 分子量: 186.17IUPAC Name: (2S)-2-amino-3-(5-methyl-3-oxo-1,2-oxazol-4-yl)propanoic acidSMILES: CC1=C(C(=O)NO1)CC(C(=O)O)NInChIKey: UUDAMDVQRQNNHZ-YFKPBYRVSA-NInChI: InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)/t5-/m0/s1
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AT13148CAS号 : 1056901-62-2 Compound CID : 24905401分子式: C17H16ClN3O 分子量: 313.78IUPAC Name: (1S)-2-amino-1-(4-chlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanolSMILES: C1=CC(=CC=C1C2=CNN=C2)C(CN)(C3=CC=C(C=C3)Cl)OInChIKey: IIRWNGPLJQXWFJ-KRWDZBQOSA-NInChI: InChI=1S/C17H16ClN3O/c18-16-7-5-15(6-8-16)17(22,11-19)14-3-1-12(2-4-14)13-9-20-21-10-13/h1-10,22H,11,19H2,(H,20,21)/t17-/m0/s1
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盐酸奈他地尔(AR-13324)CAS号 : 1253952-02-1 Compound CID : 66599892分子式: C28H27N3O3.2HCl 分子量: 526.45IUPAC Name: [4-[(2S)-3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;dihydrochlorideSMILES: CC1=CC(=C(C=C1)C(=O)OCC2=CC=C(C=C2)C(CN)C(=O)NC3=CC4=C(C=C3)C=NC=C4)C.Cl.ClInChIKey: LDKTYVXXYUJVJM-FBHGDYMESA-NInChI: InChI=1S/C28H27N3O3.2ClH/c1-18-3-10-25(19(2)13-18)28(33)34-17-20-4-6-21(7-5-20)26(15-29)27(32)31-24-9-8-23-16-30-12-11-22(23)14-24;;/h3-14,16,26H,15,17,29H2,1-2H3,(H,31,32);2*1H/t26-;;/m1../s1
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AT13148CAS号 : 1056901-62-2 Compound CID : 24905401分子式: C17H16ClN3O 分子量: 313.78IUPAC Name: (1S)-2-amino-1-(4-chlorophenyl)-1-[4-(1H-pyrazol-4-yl)phenyl]ethanolSMILES: C1=CC(=CC=C1C2=CNN=C2)C(CN)(C3=CC=C(C=C3)Cl)OInChIKey: IIRWNGPLJQXWFJ-KRWDZBQOSA-NInChI: InChI=1S/C17H16ClN3O/c18-16-7-5-15(6-8-16)17(22,11-19)14-3-1-12(2-4-14)13-9-20-21-10-13/h1-10,22H,11,19H2,(H,20,21)/t17-/m0/s1
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AmpalexCAS号 : 154235-83-3 Compound CID : 148184分子式: C14H15N3O 分子量: 241.29IUPAC Name: piperidin-1-yl(quinoxalin-6-yl)methanoneSMILES: C1CCN(CC1)C(=O)C2=CC3=NC=CN=C3C=C2InChIKey: ANDGGVOPIJEHOF-UHFFFAOYSA-NInChI: InChI=1S/C14H15N3O/c18-14(17-8-2-1-3-9-17)11-4-5-12-13(10-11)16-7-6-15-12/h4-7,10H,1-3,8-9H2
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CX 546CAS号 : 215923-54-9(DMSO) Compound CID : 2890分子式: C14H17NO3 分子量: 247.29IUPAC Name: 2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanoneSMILES: C1CCN(CC1)C(=O)C2=CC3=C(C=C2)OCCO3InChIKey: LJUNPHMOGNFFOS-UHFFFAOYSA-NInChI: InChI=1S/C14H17NO3/c16-14(15-6-2-1-3-7-15)11-4-5-12-13(10-11)18-9-8-17-12/h4-5,10H,1-3,6-9H2
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IDRA-21CAS号 : 22503-72-6(DMSO) Compound CID : 3688分子式: C8H9ClN2O2S 分子量: 232.69IUPAC Name: 7-chloro-3-methyl-3,4-dihydro-2H-1位6,2,4-benzothiadiazine 1,1-dioxideSMILES: CC1NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1InChIKey: VZRNTCHTJRLTMU-UHFFFAOYSA-NInChI: InChI=1S/C8H9ClN2O2S/c1-5-10-7-3-2-6(9)4-8(7)14(12,13)11-5/h2-5,10-11H,1H3
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环噻嗪CAS号 : 2259-96-3(DMSO) Compound CID : 2910分子式: C14H16ClN3O4S2 分子量: 389.87IUPAC Name: 3-(2-bicyclo[2.2.1]hept-5-enyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1位6,2,4-benzothiadiazine-7-sulfonamideSMILES: C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)ClInChIKey: BOCUKUHCLICSIY-UHFFFAOYSA-NInChI: InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20)
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