小分子和化合物库
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1-(3-氯苯胺基)-4-苯基酞嗪CAS号 : 78351-75-4分子式: C20H14ClN3 分子量: 331.8IUPAC Name: N-(3-chlorophenyl)-4-phenylphthalazin-1-amineSMILES: C1=CC=C(C=C1)C2=NN=C(C3=CC=CC=C32)NC4=CC(=CC=C4)ClInChIKey: CEHQLKSLMFIHBF-UHFFFAOYSA-NInChI: InChI=1S/C20H14ClN3/c21-15-9-6-10-16(13-15)22-20-18-12-5-4-11-17(18)19(23-24-20)14-7-2-1-3-8-14/h1-13H,(H,22,24)
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MBCQCAS号 : 150450-53-6 Compound CID : 6610310分子式: C16H12ClN3O2 分子量: 313.74IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-6-chloroquinazolin-4-amineSMILES: C1OC2=C(O1)C=C(C=C2)CNC3=NC=NC4=C3C=C(C=C4)ClInChIKey: CNODHOSDWZLJGA-UHFFFAOYSA-NInChI: InChI=1S/C16H12ClN3O2/c17-11-2-3-13-12(6-11)16(20-8-19-13)18-7-10-1-4-14-15(5-10)22-9-21-14/h1-6,8H,7,9H2,(H,18,19,20)
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N-去甲基西地那非CAS号 : 139755-82-1 Compound CID : 135455980分子式: C21H28N6O4S 分子量: 460.55IUPAC Name: 5-(2-ethoxy-5-piperazin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-oneSMILES: CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCNCC4)OCC)CInChIKey: UZTKBZXHEOVDRL-UHFFFAOYSA-NInChI: InChI=1S/C21H28N6O4S/c1-4-6-16-18-19(26(3)25-16)21(28)24-20(23-18)15-13-14(7-8-17(15)31-5-2)32(29,30)27-11-9-22-10-12-27/h7-8,13,22H,4-6,9-12H2,1-3H3,(H,23,24,28)
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双嘧达莫CAS号 : 58-32-2(DMSO)分子式: C24H40N8O4 分子量: 504.63SMILES: OCCN(CCO)C1=NC2=C(N=C(N=C2N3CCCCC3)N(CCO)CCO)C(=N1)N4CCCCC4
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咯利普兰CAS号 : 61413-54-5(DMSO)分子式: C16H21NO3 分子量: 275.34SMILES: COC1=C(OC2CCCC2)C=C(C=C1)C3CNC(=O)C3
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枸橼酸西地那非CAS号 : 171599-83-0(DMSO)分子式: C22H30N6O4S·C6H8O7 分子量: 666.7SMILES: CCCC1=N[N](C)C2=C1N=C(NC2=O)C3=CC(=CC=C3OCC)[S](=O)(=O)N4CCN(C)CC4.OC(=O)CC(O)(CC(O)=O)C(O)=O
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西力士CAS号 : 171596-29-5(DMSO)分子式: C22H19N3O4 分子量: 389.4SMILES: CN1CC(=O)N2C(CC3=C([NH]C4=C3C=CC=C4)C2C5=CC=C6OCOC6=C5)C1=O
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阿伐那非CAS号 : 330784-47-9(DMSO)分子式: C23H26ClN7O3 分子量: 483.95SMILES: COC1=C(Cl)C=C(CNC2=C(C=NC(=N2)N3CCCC3CO)C(=O)NCC4=NC=CC=N4)C=C1
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WAY-639760CAS号 : 157862-79-8 Compound CID : 667555分子式: C20H16N4 分子量: 312.37IUPAC Name: N-benzyl-2-pyridin-3-ylquinazolin-4-amineSMILES: C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)C4=CN=CC=C4InChIKey: AELMNLIYFALJIR-UHFFFAOYSA-NInChI: InChI=1S/C20H16N4/c1-2-7-15(8-3-1)13-22-20-17-10-4-5-11-18(17)23-19(24-20)16-9-6-12-21-14-16/h1-12,14H,13H2,(H,22,23,24)
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3-Isoquinolinecarboxylic acid, 2-(4-aminophenyl)-1,2-dihydro-1-oxo-7-(2-pyridinylmethoxy)-4-(3,4,5-trimethoxyphenyl)-, methyl esterCAS号 : 212500-02-2 Compound CID : 5369分子式: C32H29N3O7 分子量: 567.6IUPAC Name: methyl 2-(4-aminophenyl)-1-oxo-7-(pyridin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)isoquinoline-3-carboxylateSMILES: COC1=CC(=CC(=C1OC)OC)C2=C(N(C(=O)C3=C2C=CC(=C3)OCC4=CC=CC=N4)C5=CC=C(C=C5)N)C(=O)OCInChIKey: ORZROTLRYOYVPB-UHFFFAOYSA-NInChI: InChI=1S/C32H29N3O7/c1-38-26-15-19(16-27(39-2)30(26)40-3)28-24-13-12-23(42-18-21-7-5-6-14-34-21)17-25(24)31(36)35(29(28)32(37)41-4)22-10-8-20(33)9-11-22/h5-17H,18,33H2,1-4H3
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Methyl 2-[(2-methylpyridin-4-yl)methyl]-1-oxo-8-(pyrimidin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)-1,2-dihydro-2,7-naphthyridine-3-carboxylateCAS号 : 324572-92-1 Compound CID : 5368分子式: C31H29N5O7 分子量: 583.6IUPAC Name: methyl 2-[(2-methylpyridin-4-yl)methyl]-1-oxo-8-(pyrimidin-2-ylmethoxy)-4-(3,4,5-trimethoxyphenyl)-2,7-naphthyridine-3-carboxylateSMILES: CC1=NC=CC(=C1)CN2C(=C(C3=C(C2=O)C(=NC=C3)OCC4=NC=CC=N4)C5=CC(=C(C(=C5)OC)OC)OC)C(=O)OCInChIKey: JEMJAABFSYOLAP-UHFFFAOYSA-NInChI: InChI=1S/C31H29N5O7/c1-18-13-19(7-11-32-18)16-36-27(31(38)42-5)25(20-14-22(39-2)28(41-4)23(15-20)40-3)21-8-12-35-29(26(21)30(36)37)43-17-24-33-9-6-10-34-24/h6-15H,16-17H2,1-5H3
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