小分子和化合物库

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显示第3748个,产品总数117

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  1. EHT 1864,mGlu拮抗剂
    CAS号 : 168560-79-0        Compound CID : 2071
    分子式: C11H11NO4        分子量: 221.21
    IUPAC Name: 1-amino-2,3-dihydroindene-1,5-dicarboxylic acid
    SMILES: C1CC(C2=C1C=C(C=C2)C(=O)O)(C(=O)O)N
    InChIKey: LSTPKMWNRWCNLS-UHFFFAOYSA-N
    InChI: InChI=1S/C11H11NO4/c12-11(10(15)16)4-3-6-5-7(9(13)14)1-2-8(6)11/h1-2,5H,3-4,12H2,(H,13,14)(H,15,16)
  2. A 841720
    CAS号 : 869802-58-4        Compound CID : 11559235
    分子式: C17H21N5OS        分子量: 343.45
    IUPAC Name: 5-(azepan-1-yl)-13-(dimethylamino)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-one
    SMILES: CN(C)C1=C2C3=C(C(=O)N(C=N3)N4CCCCCC4)SC2=NC=C1
    InChIKey: GYWGXEGOXODOQU-UHFFFAOYSA-N
    InChI: InChI=1S/C17H21N5OS/c1-20(2)12-7-8-18-16-13(12)14-15(24-16)17(23)22(11-19-14)21-9-5-3-4-6-10-21/h7-8,11H,3-6,9-10H2,1-2H3
  3. 伊班膦酸
    CAS号 : 114084-78-5        Compound CID : 60852
    分子式: C9H23NO7P2        分子量: 319.23
    IUPAC Name: [1-hydroxy-3-[methyl(pentyl)amino]-1-phosphonopropyl]phosphonic acid
    SMILES: CCCCCN(C)CCC(O)(P(=O)(O)O)P(=O)(O)O
    InChIKey: MPBVHIBUJCELCL-UHFFFAOYSA-N
    InChI: InChI=1S/C9H23NO7P2/c1-3-4-5-7-10(2)8-6-9(11,18(12,13)14)19(15,16)17/h11H,3-8H2,1-2H3,(H2,12,13,14)(H2,15,16,17)
  4. 帕米膦酸
    CAS号 : 40391-99-9        Compound CID : 4674
    分子式: C3H11NO7P2        分子量: 235.07
    IUPAC Name: (3-amino-1-hydroxy-1-phosphonopropyl)phosphonic acid
    SMILES: C(CN)C(O)(P(=O)(O)O)P(=O)(O)O
    InChIKey: WRUUGTRCQOWXEG-UHFFFAOYSA-N
    InChI: InChI=1S/C3H11NO7P2/c4-2-1-3(5,12(6,7)8)13(9,10)11/h5H,1-2,4H2,(H2,6,7,8)(H2,9,10,11)
  5. 米诺磷酸
    CAS号 : 180064-38-4        Compound CID : 130956
    分子式: C9H12N2O7P2        分子量: 322.15
    IUPAC Name: (1-hydroxy-2-imidazo[1,2-a]pyridin-3-yl-1-phosphonoethyl)phosphonic acid
    SMILES: C1=CC2=NC=C(N2C=C1)CC(O)(P(=O)(O)O)P(=O)(O)O
    InChIKey: VMMKGHQPQIEGSQ-UHFFFAOYSA-N
    InChI: InChI=1S/C9H12N2O7P2/c12-9(19(13,14)15,20(16,17)18)5-7-6-10-8-3-1-2-4-11(7)8/h1-4,6,12H,5H2,(H2,13,14,15)(H2,16,17,18)
  6. Zoledronic Acid
    CAS号 : 118072-93-8        Compound CID : 68740
    分子式: C5H10N2O7P2        分子量: 272.09
    IUPAC Name: (1-hydroxy-2-imidazol-1-yl-1-phosphonoethyl)phosphonic acid
    SMILES: C1=CN(C=N1)CC(O)(P(=O)(O)O)P(=O)(O)O
    InChIKey: XRASPMIURGNCCH-UHFFFAOYSA-N
    InChI: InChI=1S/C5H10N2O7P2/c8-5(15(9,10)11,16(12,13)14)3-7-2-1-6-4-7/h1-2,4,8H,3H2,(H2,9,10,11)(H2,12,13,14)
  7. (1-hydroxy-1-phosphonododecyl)phosphonic acid
    CAS号 : 16610-63-2        Compound CID : 4395717
    IUPAC Name: (1-hydroxy-1-phosphonododecyl)phosphonic acid
    SMILES: CCCCCCCCCCCC(P(=O)(O)O)(P(=O)(O)O)O
    InChIKey: KKVZONPEMODBBG-UHFFFAOYSA-N
    InChI: InChI=1S/C12H28O7P2/c1-2-3-4-5-6-7-8-9-10-11-12(13,20(14,15)16)21(17,18)19/h13H,2-11H2,1H3,(H2,14,15,16)(H2,17,18,19)
  8. (1S,3R)-ACPD
           Compound CID : 104766
    IUPAC Name: (1S,3R)-1-aminocyclopentane-1,3-dicarboxylic acid
    SMILES: OC(=O)[C@@H]1CC[C@@](C1)(N)C(=O)O
    InChIKey: YFYNOWXBIBKGHB-FBCQKBJTSA-N
    InChI: InChI=1S/C7H11NO4/c8-7(6(11)12)2-1-4(3-7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/t4-,7+/m1/s1
  9. (5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetraazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,7,9,12(17),15-pentaen-13-one
           Compound CID : 16659802
    IUPAC Name: (5R)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetraazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,7,9,12(17),15-pentaen-13-one
    SMILES: C[C@@H]1CNc2c(O1)cnc1c2c2ncn(c(=O)c2s1)c1ccc(cc1)Cl
    InChIKey: LFUPTQIEOBBAJE-SECBINFHSA-N
    InChI: InChI=1S/C18H13ClN4O2S/c1-9-6-20-14-12(25-9)7-21-17-13(14)15-16(26-17)18(24)23(8-22-15)11-4-2-10(19)3-5-11/h2-5,7-9,20H,6H2,1H3/t9-/m1/s1
  10. (5S)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetraazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,7,9,12(17),15-pentaen-13-one
           Compound CID : 16659803
    IUPAC Name: (5S)-14-(4-chlorophenyl)-5-methyl-6-oxa-11-thia-3,9,14,16-tetraazatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-1,7,9,12(17),15-pentaen-13-one
    SMILES: C[C@H]1CNc2c(O1)cnc1c2c2ncn(c(=O)c2s1)c1ccc(cc1)Cl
    InChIKey: LFUPTQIEOBBAJE-VIFPVBQESA-N
    InChI: InChI=1S/C18H13ClN4O2S/c1-9-6-20-14-12(25-9)7-21-17-13(14)15-16(26-17)18(24)23(8-22-15)11-4-2-10(19)3-5-11/h2-5,7-9,20H,6H2,1H3/t9-/m0/s1
  11. 3,5-dimethyl PPP
           Compound CID : 11722867
    IUPAC Name: 4-(3,3-dimethylbutan-2-yl) 2-propyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
    SMILES: CCCOC(=O)c1[nH]c(c(c1C)C(=O)OC(C(C)(C)C)C)C
    InChIKey: DOYZAIRDDZPMQZ-UHFFFAOYSA-N
    InChI: InChI=1S/C17H27NO4/c1-8-9-21-16(20)14-10(2)13(11(3)18-14)15(19)22-12(4)17(5,6)7/h12,18H,8-9H2,1-7H3
  12. 4-[5-(4-chlorophenyl)-6-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-1-yl]benzene-1-sulfonamide
           Compound CID : 44442431
    IUPAC Name: 4-[5-(4-chlorophenyl)-6-methyl-4-oxo-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-1-yl]benzene-1-sulfonamide
    SMILES: Clc1ccc(cc1)n1c(C)nc2c(c1=O)cnn2c1ccc(cc1)S(=O)(=O)N
    InChIKey: VRNFEVMRDQNBHD-UHFFFAOYSA-N
    InChI: InChI=1S/C18H14ClN5O3S/c1-11-22-17-16(18(25)23(11)13-4-2-12(19)3-5-13)10-21-24(17)14-6-8-15(9-7-14)28(20,26)27/h2-10H,1H3,(H2,20,26,27)
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