小分子和化合物库
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蜂毒明肽CAS号 : 24345-16-2(free base) Compound CID : 16133797分子式: C79H131N31O24S4.xFA 分子量: 2027.34(free base)IUPAC Name: 3-[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-40-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-amino-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-34,37-bis(3-carbamimidamidopropyl)-19-[(1R)-1-hydroxyethyl]-7,22,31-trimethyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontan-16-yl]propanoic acidSMILES: CC1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC2C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N2)CC(=O)N)N)C(=O)N1)CC(C)C)C)C(C)O)CCC(=O)O)C)CCCCN)C(=O)NC(CCC(=O)N)C(=O)NC(CCC(=O)N)C(=O)NC(CC4=CNC=N4)C(=O)N)CCCNC(=N)N)CCCNC(=N)NInChIKey: YVIIHEKJCKCXOB-STYWVVQQSA-NInChI: InChI=1S/C79H131N31O24S4/c1-35(2)26-49-70(127)107-51-31-136-135-30-41(81)63(120)105-50(28-57(84)114)71(128)108-53(73(130)99-42(12-7-8-22-80)64(121)96-38(5)77(134)110-25-11-15-54(110)75(132)102-47(18-21-58(115)116)69(126)109-59(39(6)111)76(133)95-37(4)62(119)104-49)33-138-137-32-52(106-66(123)44(14-10-24-92-79(88)89)98-65(122)43(13-9-23-91-78(86)87)97-61(118)36(3)94-72(51)129)74(131)101-45(16-19-55(82)112)67(124)100-46(17-20-56(83)113)68(125)103-48(60(85)117)27-40-29-90-34-93-40/h29,34-39,41-54,59,111H,7-28,30-33,80-81H2,1-6H3,(H2,82,112)(H2,83,113)(H2,84,114)(H2,85,117)(H,90,93)(H,94,129)(H,95,133)(H,96,121)(H,97,118)(H,98,122)(H,99,130)(H,100,124)(H,101,131)(H,102,132)(H,103,125)(H,104,119)(H,105,120)(H,106,123)(H,107,127)(H,108,128)(H,109,126)(H,115,116)(H4,86,87,91)(H4,88,89,92)/t36-,37-,38-,39+,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,59-/m0/s1
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NS309,钙依赖性钾离子通道 SK/IK 的激活剂CAS号 : 18711-16-5 Compound CID : 135502903分子式: C8H4Cl2N2O2 分子量: 231.04IUPAC Name: 6,7-dichloro-3-nitroso-1H-indol-2-olSMILES: C1=CC(=C(C2=C1C(=C(N2)O)N=O)Cl)ClInChIKey: ROBYKNONIPZMTK-UHFFFAOYSA-NInChI: InChI=1S/C8H4Cl2N2O2/c9-4-2-1-3-6(5(4)10)11-8(13)7(3)12-14/h1-2,11,13H
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SKA-31,K Ca 3.1和K Ca 2通道激活剂CAS号 : 40172-65-4 Compound CID : 94880分子式: C11H8N2S 分子量: 200.26IUPAC Name: benzo[e][1,3]benzothiazol-2-amineSMILES: C1=CC=C2C(=C1)C=CC3=C2N=C(S3)NInChIKey: FECQXVPRUCCUIL-UHFFFAOYSA-NInChI: InChI=1S/C11H8N2S/c12-11-13-10-8-4-2-1-3-7(8)5-6-9(10)14-11/h1-6H,(H2,12,13)
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N-环己基-N-[2-(3,5-二甲基吡唑-1-基)-6-甲基嘧啶-4-基]胺(CyPPA)CAS号 : 73029-73-9 Compound CID : 909822分子式: C16H23N5 分子量: 285.39IUPAC Name: N-cyclohexyl-2-(3,5-dimethylpyrazol-1-yl)-6-methylpyrimidin-4-amineSMILES: CC1=CC(=NC(=N1)N2C(=CC(=N2)C)C)NC3CCCCC3InChIKey: USEMRPYUFJNFQN-UHFFFAOYSA-NInChI: InChI=1S/C16H23N5/c1-11-10-15(18-14-7-5-4-6-8-14)19-16(17-11)21-13(3)9-12(2)20-21/h9-10,14H,4-8H2,1-3H3,(H,17,18,19)
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(R)-巴氯芬CAS号 : 69308-37-8分子式: C10H12ClNO2 分子量: 213.66IUPAC Name: (3R)-4-amino-3-(4-chlorophenyl)butanoic acidSMILES: C1=CC(=CC=C1C(CC(=O)O)CN)ClInChIKey: KPYSYYIEGFHWSV-QMMMGPOBSA-NInChI: InChI=1S/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1
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1-乙基-1,3-二氢-2H-苯并咪唑-2-酮CAS号 : 10045-45-1分子式: C9H10N2O 分子量: 162.2IUPAC Name: 3-ethyl-1H-benzimidazol-2-oneSMILES: CCN1C2=CC=CC=C2NC1=OInChIKey: CXUCKELNYMZTRT-UHFFFAOYSA-NInChI: InChI=1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)
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3-APPA (CGP 27492)CAS号 : 103680-47-3 Compound CID : 6335948分子式: C3H10NO2P 分子量: 123.09IUPAC Name: 3-aminopropyl-hydroxy-oxophosphaniumSMILES: C(CN)C[P+](=O)OInChIKey: MQIWYGZSHIXQIU-UHFFFAOYSA-OInChI: InChI=1S/C3H8NO2P/c4-2-1-3-7(5)6/h1-4H2/p+1
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GS 39783CAS号 : 39069-52-8 Compound CID : 6604928分子式: C15H23N5O2S 分子量: 337.44IUPAC Name: 4-N,6-N-dicyclopentyl-2-methylsulfanyl-5-nitropyrimidine-4,6-diamineSMILES: CSC1=NC(=C(C(=N1)NC2CCCC2)[N+](=O)[O-])NC3CCCC3InChIKey: GSGVDKOCBKBMGG-UHFFFAOYSA-NInChI: InChI=1S/C15H23N5O2S/c1-23-15-18-13(16-10-6-2-3-7-10)12(20(21)22)14(19-15)17-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,16,17,18,19)
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GABA,抑制性神经递质CAS号 : 56-12-2分子式: C4H9NO2 分子量: 103.12IUPAC Name: 4-aminobutanoic acidSMILES: C(CC(=O)O)CNInChIKey: BTCSSZJGUNDROE-UHFFFAOYSA-NInChI: InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
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CGP 7930,阳性GABA B受体变构调节剂CAS号 : 57717-80-3 Compound CID : 5024764分子式: C19H32O2 分子量: 292.46IUPAC Name: 2,6-ditert-butyl-4-(3-hydroxy-2,2-dimethylpropyl)phenolSMILES: CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CC(C)(C)COInChIKey: XLWJPQQFJNGUPA-UHFFFAOYSA-NInChI: InChI=1S/C19H32O2/c1-17(2,3)14-9-13(11-19(7,8)12-20)10-15(16(14)21)18(4,5)6/h9-10,20-21H,11-12H2,1-8H3
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