小分子和化合物库
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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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TC-G 1003,生长抑素SST2激动剂CAS号 : 1021912-42-4 Compound CID : 52936725分子式: C26H25ClN2O2 分子量: 432.94IUPAC Name: 3-[4-(3-aminopropoxy)-7-chloro-3-(3,5-dimethylphenyl)quinolin-6-yl]phenolSMILES: CC1=CC(=CC(=C1)C2=C(C3=CC(=C(C=C3N=C2)Cl)C4=CC(=CC=C4)O)OCCCN)CInChIKey: GXGVWEMSSIKHOZ-UHFFFAOYSA-NInChI: InChI=1S/C26H25ClN2O2/c1-16-9-17(2)11-19(10-16)23-15-29-25-14-24(27)21(18-5-3-6-20(30)12-18)13-22(25)26(23)31-8-4-7-28/h3,5-6,9-15,30H,4,7-8,28H2,1-2H3
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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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EdotreotideCAS号 : 204318-14-9 Compound CID : 158782分子式: C65H92N14O18S2 分子量: 1421.6IUPAC Name: 2-[4-[2-[[(2R)-1-[[(4R,7S,10S,13R,16S,19R)-10-(4-aminobutyl)-4-[[(2R,3R)-1,3-dihydroxybutan-2-yl]carbamoyl]-7-[(1R)-1-hydroxyethyl]-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicos-19-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acidSMILES: CC(C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=C(C=C4)O)NC(=O)C(CC5=CC=CC=C5)NC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O)C(=O)NC(CO)C(C)O)OInChIKey: RZHKDBRREKOZEW-AAXZNHDCSA-NInChI: InChI=1S/C65H92N14O18S2/c1-39(81)51(36-80)72-64(96)53-38-99-98-37-52(73-60(92)48(28-41-10-4-3-5-11-41)68-54(84)32-76-20-22-77(33-55(85)86)24-26-79(35-57(89)90)27-25-78(23-21-76)34-56(87)88)63(95)70-49(29-42-15-17-44(83)18-16-42)61(93)71-50(30-43-31-67-46-13-7-6-12-45(43)46)62(94)69-47(14-8-9-19-66)59(91)75-58(40(2)82)65(97)74-53/h3-7,10-13,15-18,31,39-40,47-53,58,67,80-83H,8-9,14,19-30,32-38,66H2,1-2H3,(H,68,84)(H,69,94)(H,70,95)(H,71,93)(H,72,96)(H,73,92)(H,74,97)(H,75,91)(H,85,86)(H,87,88)(H,89,90)/t39-,40-,47+,48-,49+,50-,51-,52+,53+,58+/m1/s1
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安帕莱克斯CAS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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Tezampanel,拮抗剂CAS号 : 154652-83-2 Compound CID : 127894分子式: C13H21N5O2 分子量: 279.34IUPAC Name: (3S,4aR,6R,8aR)-6-[2-(2H-tetrazol-5-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acidSMILES: C1CC2CNC(CC2CC1CCC3=NNN=N3)C(=O)OInChIKey: ZXFRFPSZAKNPQQ-YTWAJWBKSA-NInChI: InChI=1S/C13H21N5O2/c19-13(20)11-6-10-5-8(1-3-9(10)7-14-11)2-4-12-15-17-18-16-12/h8-11,14H,1-7H2,(H,19,20)(H,15,16,17,18)/t8-,9+,10-,11+/m1/s1
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