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小分子和化合物库
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阿扎佩隆分子式: C19H22FN3O 分子量: 327.4IUPAC Name: 1-(4-fluorophenyl)-4-(4-pyridin-2-ylpiperazin-1-yl)butan-1-oneSMILES: C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3InChIKey: XTKDAFGWCDAMPY-UHFFFAOYSA-NInChI: InChI=1S/C19H22FN3O/c20-17-8-6-16(7-9-17)18(24)4-3-11-22-12-14-23(15-13-22)19-5-1-2-10-21-19/h1-2,5-10H,3-4,11-15H2
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克唑替尼CAS号 : 877399-52-5分子式: C21H22Cl2FN5O 分子量: 450.34IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amineSMILES: CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=C(N=CC(=C2)C3=CN(N=C3)C4CCNCC4)NInChIKey: KTEIFNKAUNYNJU-GFCCVEGCSA-NInChI: InChI=1S/C21H22Cl2FN5O/c1-12(19-16(22)2-3-17(24)20(19)23)30-18-8-13(9-27-21(18)25)14-10-28-29(11-14)15-4-6-26-7-5-15/h2-3,8-12,15,26H,4-7H2,1H3,(H2,25,27)/t12-/m1/s1
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(R)-普拉克索CAS号 : 104632-28-2分子式: C10H17N3S 分子量: 211.33IUPAC Name: (6R)-6-N-propyl-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6-diamineSMILES: CCCNC1CCC2=C(C1)SC(=N2)NInChIKey: FASDKYOPVNHBLU-SSDOTTSWSA-NInChI: InChI=1S/C10H17N3S/c1-2-5-12-7-3-4-8-9(6-7)14-10(11)13-8/h7,12H,2-6H2,1H3,(H2,11,13)/t7-/m1/s1
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阿多拉嗪CAS号 : 222551-17-9 Compound CID : 9887537分子式: C24H24FN3O2 分子量: 405.46IUPAC Name: 1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-[[5-(4-fluorophenyl)pyridin-3-yl]methyl]piperazineSMILES: C1CN(CCN1CC2=CC(=CN=C2)C3=CC=C(C=C3)F)C4=C5C(=CC=C4)OCCO5InChIKey: IUVSEUFHPNITEQ-UHFFFAOYSA-NInChI: InChI=1S/C24H24FN3O2/c25-21-6-4-19(5-7-21)20-14-18(15-26-16-20)17-27-8-10-28(11-9-27)22-2-1-3-23-24(22)30-13-12-29-23/h1-7,14-16H,8-13,17H2
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LE 300,D1拮抗剂CAS号 : 274694-98-3 Compound CID : 4350931分子式: C20H22N2 分子量: 290.41IUPAC Name: 11-methyl-11,21-diazatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15,17,19-heptaeneSMILES: CN1CCC2=CC=CC=C2CC3=C(CC1)C4=CC=CC=C4N3InChIKey: YEWGIGCYIAMFMA-UHFFFAOYSA-NInChI: InChI=1S/C20H22N2/c1-22-12-10-15-6-2-3-7-16(15)14-20-18(11-13-22)17-8-4-5-9-19(17)21-20/h2-9,21H,10-14H2,1H3
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7-羟基-DPAT 氢溴酸盐CAS号 : 76135-30-3 Compound CID : 11957566分子式: C16H26BrNO 分子量: 328.28IUPAC Name: 7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-2-ol;hydrobromideSMILES: CCCN(CCC)C1CCC2=C(C1)C=C(C=C2)O.BrInChIKey: ODNDMTWHRYECKX-UHFFFAOYSA-NInChI: InChI=1S/C16H25NO.BrH/c1-3-9-17(10-4-2)15-7-5-13-6-8-16(18)12-14(13)11-15;/h6,8,12,15,18H,3-5,7,9-11H2,1-2H3;1H
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(+)-AJ 76 HCl,拮抗剂CAS号 : 85378-82-1分子式: C15H23NO•HCl 分子量: 269.81IUPAC Name: (1S,2R)-5-methoxy-1-methyl-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochlorideSMILES: CCCNC1CCC2=C(C1C)C=CC=C2OC.ClInChIKey: KIRYNZFMOLYYQB-YECZQDJWSA-NInChI: InChI=1S/C15H23NO.ClH/c1-4-10-16-14-9-8-13-12(11(14)2)6-5-7-15(13)17-3;/h5-7,11,14,16H,4,8-10H2,1-3H3;1H/t11-,14+;/m0./s1
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GR 103691CAS号 : 162408-66-4 Compound CID : 4302960分子式: C30H35N3O3 分子量: 485.62IUPAC Name: 4-(4-acetylphenyl)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]benzamideSMILES: CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NCCCCN3CCN(CC3)C4=CC=CC=C4OCInChIKey: JARNORYOPMINDY-UHFFFAOYSA-NInChI: InChI=1S/C30H35N3O3/c1-23(34)24-9-11-25(12-10-24)26-13-15-27(16-14-26)30(35)31-17-5-6-18-32-19-21-33(22-20-32)28-7-3-4-8-29(28)36-2/h3-4,7-16H,5-6,17-22H2,1-2H3,(H,31,35)
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OxatomideCAS号 : 60607-34-3 Compound CID : 4615分子式: C27H30N4O 分子量: 426.57IUPAC Name: 3-[3-(4-benzhydrylpiperazin-1-yl)propyl]-1H-benzimidazol-2-oneSMILES: C1CN(CCN1CCCN2C3=CC=CC=C3NC2=O)C(C4=CC=CC=C4)C5=CC=CC=C5InChIKey: BAINIUMDFURPJM-UHFFFAOYSA-NInChI: InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
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(S)-(-)-舒必利CAS号 : 23672-07-3(DMSO)分子式: C15H23N3O4S 分子量: 341.43SMILES: CCN1CCCC1CNC(=O)C2=C(OC)C=CC(=C2)[S](N)(=O)=O
