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8-氯腺嘌呤核苷CAS号 : 34408-14-5 Compound CID : 147569分子式: C10H12ClN5O4 分子量: 301.69IUPAC Name: (2R,3R,4S,5R)-2-(6-amino-8-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diolSMILES: C1=NC(=C2C(=N1)N(C(=N2)Cl)C3C(C(C(O3)CO)O)O)NInChIKey: MHDPPLULTMGBSI-UUOKFMHZSA-NInChI: InChI=1S/C10H12ClN5O4/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-6(19)5(18)3(1-17)20-9/h2-3,5-6,9,17-19H,1H2,(H2,12,13,14)/t3-,5-,6-,9-/m1/s1
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盐酸阿霉素CAS号 : 25316-40-9 Compound CID : 443939分子式: C27H29NO11·HCl 分子量: 579.98IUPAC Name: (7S,9S)-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione;hydrochlorideSMILES: CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.ClInChIKey: MWWSFMDVAYGXBV-RUELKSSGSA-NInChI: InChI=1S/C27H29NO11.ClH/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17-,22+,27-;/m0./s1
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盐酸二甲双胍-d6CAS号 : 1185166-01-1 Compound CID : 45039707分子式: C4H6D6ClN5 分子量: 171.66IUPAC Name: 3-(diaminomethylidene)-1,1-bis(trideuteriomethyl)guanidine;hydrochlorideSMILES: CN(C)C(=N)N=C(N)N.ClInChIKey: OETHQSJEHLVLGH-TXHXQZCNSA-NInChI: InChI=1S/C4H11N5.ClH/c1-9(2)4(7)8-3(5)6;/h1-2H3,(H5,5,6,7,8);1H/i1D3,2D3;
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AmpkinoneCAS号 : 1233082-79-5 Compound CID : 49843507分子式: C31H23NO6 分子量: 505.52IUPAC Name: 2-(4-benzoylphenyl)-6-hydroxy-7-methoxy-4,4-dimethylchromeno[3,4-e]isoindole-1,3-dioneSMILES: CC1(C2=C(C=CC3=C2C(=O)N(C3=O)C4=CC=C(C=C4)C(=O)C5=CC=CC=C5)C6=C(O1)C(=C(C=C6)OC)O)CInChIKey: BRRCHDIWBKOMEC-UHFFFAOYSA-NInChI: InChI=1S/C31H23NO6/c1-31(2)25-20(21-15-16-23(37-3)27(34)28(21)38-31)13-14-22-24(25)30(36)32(29(22)35)19-11-9-18(10-12-19)26(33)17-7-5-4-6-8-17/h4-16,34H,1-3H3
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EquisetinCAS号 : 57749-43-6 Compound CID : 54684703分子式: C22H31NO4 分子量: 373.49IUPAC Name: (3E,5S)-3-[[(1S,2R,4aS,6R,8aR)-1,6-dimethyl-2-[(E)-prop-1-enyl]-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]-5-(hydroxymethyl)-1-methylpyrrolidine-2,4-dioneSMILES: CC=CC1C=CC2CC(CCC2C1(C)C(=C3C(=O)C(N(C3=O)C)CO)O)CInChIKey: QNQBPPQLRODXET-AIMHRHHOSA-NInChI: InChI=1S/C22H31NO4/c1-5-6-15-9-8-14-11-13(2)7-10-16(14)22(15,3)20(26)18-19(25)17(12-24)23(4)21(18)27/h5-6,8-9,13-17,24,26H,7,10-12H2,1-4H3/b6-5+,20-18+/t13-,14-,15-,16-,17+,22-/m1/s1
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马里甙分子式: C21H22O11 分子量: 450.39IUPAC Name: (E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-oneSMILES: O=C(C1=CC=C(O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)C(O)=C1O)/C=C/C3=CC=C(O)C(O)=C3InChIKey: XGEYXJDOVMEJNG-HTFDPZBKSA-NInChI: InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1
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1-（1,8-二羟基-3-甲基萘-2-基）乙酮CAS号 : 3785-24-8分子式: C13H12O3 分子量: 216.23IUPAC Name: 1-(1,8-dihydroxy-3-methylnaphthalen-2-yl)ethanoneSMILES: CC1=CC2=C(C(=CC=C2)O)C(=C1C(=O)C)OInChIKey: DMLHPCALHMPJHS-UHFFFAOYSA-NInChI: InChI=1S/C13H12O3/c1-7-6-9-4-3-5-10(15)12(9)13(16)11(7)8(2)14/h3-6,15-16H,1-2H3
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壳寡糖 (COS)CAS号 : 148411-57-8 Compound CID : 16213812分子式: (C12H24N2O9)nIUPAC Name: (2R,3S,4R,5R,6S)-5-amino-6-[(2R,3S,4R,5R,6R)-5-amino-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-(hydroxymethyl)oxane-3,4-diolSMILES: C(C1C(C(C(C(O1)OC2C(OC(C(C2O)N)O)CO)N)O)O)OInChIKey: QLTSDROPCWIKKY-PMCTYKHCSA-NInChI: InChI=1S/C12H24N2O9/c13-5-9(19)10(4(2-16)21-11(5)20)23-12-6(14)8(18)7(17)3(1-15)22-12/h3-12,15-20H,1-2,13-14H2/t3-,4-,5-,6-,7-,8-,9-,10-,11-,12+/m1/s1
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O-304CAS号 : 1261289-04-6 Compound CID : 50923806分子式: C16H11Cl2N3O2S 分子量: 380.25IUPAC Name: 4-chloro-N-[2-[(4-chlorophenyl)methyl]-3-oxo-1,2,4-thiadiazol-5-yl]benzamideSMILES: C1=CC(=CC=C1CN2C(=O)N=C(S2)NC(=O)C3=CC=C(C=C3)Cl)ClInChIKey: WEDWLYRQKUTOAX-UHFFFAOYSA-NInChI: InChI=1S/C16H11Cl2N3O2S/c17-12-5-1-10(2-6-12)9-21-16(23)20-15(24-21)19-14(22)11-3-7-13(18)8-4-11/h1-8H,9H2,(H,19,20,22,23)
