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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西维来司钠CAS号 : 150374-95-1 Compound CID : 23664980分子式: C20H21N2NaO7S 分子量: 456.44IUPAC Name: sodium;2-[[2-[[4-(2,2-dimethylpropanoyloxy)phenyl]sulfonylamino]benzoyl]amino]acetateSMILES: CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)NCC(=O)[O-].[Na+]InChIKey: ZAIFANJZUGNYCK-UHFFFAOYSA-MInChI: InChI=1S/C20H22N2O7S.Na/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24;/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24);/q;+1/p-1
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GW311616盐酸盐CAS号 : 197890-44-1 Compound CID : 9889108分子式: C19H31N3O4S・HCl 分子量: 434IUPAC Name: (3aR,6S,6aS)-4-methylsulfonyl-1-[(E)-4-piperidin-1-ylbut-2-enoyl]-6-propan-2-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one;hydrochlorideSMILES: CC(C)C1C2C(CCN2C(=O)C=CCN3CCCCC3)N(C1=O)S(=O)(=O)C.ClInChIKey: UFCZUKYPBPXODT-OFTZGUNKSA-NInChI: InChI=1S/C19H31N3O4S.ClH/c1-14(2)17-18-15(22(19(17)24)27(3,25)26)9-13-21(18)16(23)8-7-12-20-10-5-4-6-11-20;/h7-8,14-15,17-18H,4-6,9-13H2,1-3H3;1H/b8-7+;/t15-,17+,18-;/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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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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AlvelestatCAS号 : 848141-11-7 Compound CID : 46861623分子式: C25H22F3N5O4S 分子量: 545.53IUPAC Name: 6-methyl-5-(2-methylpyrazol-3-yl)-N-[(5-methylsulfonylpyridin-2-yl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamideSMILES: CC1=C(C=C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)C(=O)NCC3=NC=C(C=C3)S(=O)(=O)C)C4=CC=NN4CInChIKey: QNQZWEGMKJBHEM-UHFFFAOYSA-NInChI: InChI=1S/C25H22F3N5O4S/c1-15-20(22-9-10-31-32(22)2)12-21(23(34)30-13-17-7-8-19(14-29-17)38(3,36)37)24(35)33(15)18-6-4-5-16(11-18)25(26,27)28/h4-12,14H,13H2,1-3H3,(H,30,34)
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2-(Chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-oneCAS号 : 13947-21-2 Compound CID : 2302435分子式: C8H6ClNO3S 分子量: 231.66IUPAC Name: 2-(chloromethyl)-1,1-dioxo-1,2-benzothiazol-3-oneSMILES: C1=CC=C2C(=C1)C(=O)N(S2(=O)=O)CClInChIKey: RFAHYFCQZDZXLP-UHFFFAOYSA-NInChI: InChI=1S/C8H6ClNO3S/c9-5-10-8(11)6-3-1-2-4-7(6)14(10,12)13/h1-4H,5H2
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2-Methylbut-3-yn-2-yl 4-methoxybenzoateCAS号 : 294619-87-7 Compound CID : 708205分子式: C13H14O3 分子量: 218.25IUPAC Name: 2-methylbut-3-yn-2-yl 4-methoxybenzoateSMILES: CC(C)(C#C)OC(=O)C1=CC=C(C=C1)OCInChIKey: WRGOVRZCLGHFFF-UHFFFAOYSA-NInChI: InChI=1S/C13H14O3/c1-5-13(2,3)16-12(14)10-6-8-11(15-4)9-7-10/h1,6-9H,2-4H3
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4H-3,1-Benzoxazin-4-one, 2-(2-((3S)-3-(dimethylamino)-1-pyrrolidinyl)-3-pyridinyl)-5-ethyl-7-methoxy-CAS号 : 1015439-77-6 Compound CID : 25205741分子式: C22H26N4O3 分子量: 394.5IUPAC Name: 2-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]pyridin-3-yl]-5-ethyl-7-methoxy-3,1-benzoxazin-4-oneSMILES: CCC1=C2C(=CC(=C1)OC)N=C(OC2=O)C3=C(N=CC=C3)N4CCC(C4)N(C)CInChIKey: RCPIMTCZGQJSGZ-HNNXBMFYSA-NInChI: InChI=1S/C22H26N4O3/c1-5-14-11-16(28-4)12-18-19(14)22(27)29-21(24-18)17-7-6-9-23-20(17)26-10-8-15(13-26)25(2)3/h6-7,9,11-12,15H,5,8,10,13H2,1-4H3/t15-/m0/s1
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