小分子和化合物库

分子式: C₃₀H₃₇Cl₂IN₂O₂        分子量: 655.44

IUPAC Name: 2,7-dichloro-N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;iodide

SMILES: CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5=CCCCCCC5.[I-]

InChIKey: FOAFBMYSXIGAOX-LQGGPMKRSA-N

InChI: InChI=1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;

分子式: C₃₀H₃₇Cl₂IN₂O₂        分子量: 655.44

IUPAC Name: 2,7-dichloro-N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;iodide

SMILES: CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5=CCCCCCC5.[I-]

InChIKey: FOAFBMYSXIGAOX-LQGGPMKRSA-N

InChI: InChI=1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;

分子式: C₃₀H₃₇Cl₂IN₂O₂        分子量: 655.44

IUPAC Name: 2,7-dichloro-N-[1-[[(1E)-cycloocten-1-yl]methyl]-1-ethylpiperidin-1-ium-4-yl]-9H-xanthene-9-carboxamide;iodide

SMILES: CC[N+]1(CCC(CC1)NC(=O)C2C3=C(C=CC(=C3)Cl)OC4=C2C=C(C=C4)Cl)CC5=CCCCCCC5.[I-]

InChIKey: FOAFBMYSXIGAOX-LQGGPMKRSA-N

InChI: InChI=1S/C30H36Cl2N2O2.HI/c1-2-34(20-21-8-6-4-3-5-7-9-21)16-14-24(15-17-34)33-30(35)29-25-18-22(31)10-12-27(25)36-28-13-11-23(32)19-26(28)29;/h8,10-13,18-19,24,29H,2-7,9,14-17,20H2,1H3;1H/b21-8+;

分子式: C₂₁H₂₄Cl₂N₄O₃        分子量: 451.35

SMILES: C1COC(CN1CC2=CC(=C(C=C2)Cl)Cl)CNC(=O)NCC3=CC=C(C=C3)C(=O)N

分子式: C₂₂H₂₄N₆O₂        分子量: 404.46

IUPAC Name: 1-[1-[1-(4-methoxy-2-methylphenyl)-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridin-4-yl]pyrazol-3-yl]imidazolidin-2-one

SMILES: CC1=CC(=C2CCN(C2=N1)C3=C(C=C(C=C3)OC)C)N4C=CC(=N4)N5CCNC5=O

InChIKey: JFHJGXQFESYQGY-UHFFFAOYSA-N

InChI: InChI=1S/C22H24N6O2/c1-14-12-16(30-3)4-5-18(14)26-9-6-17-19(13-15(2)24-21(17)26)28-10-7-20(25-28)27-11-8-23-22(27)29/h4-5,7,10,12-13H,6,8-9,11H2,1-3H3,(H,23,29)

分子式: C₂₇H₂₉Cl₂FN₂OS        分子量: 519.50

IUPAC Name: 4-(2-chloro-4-methoxy-5-methylphenyl)-N-[(1S)-2-cyclopropyl-1-(3-fluoro-4-methylphenyl)ethyl]-5-methyl-N-prop-2-ynyl-1,3-thiazol-2-amine;hydrochloride

SMILES: CC1=C(C=C(C=C1)C(CC2CC2)N(CC#C)C3=NC(=C(S3)C)C4=C(C=C(C(=C4)C)OC)Cl)F.Cl

InChIKey: BMXALUHUEGRRCH-JIDHJSLPSA-N

InChI: InChI=1S/C27H28ClFN2OS.ClH/c1-6-11-31(24(13-19-8-9-19)20-10-7-16(2)23(29)14-20)27-30-26(18(4)33-27)21-12-17(3)25(32-5)15-22(21)28;/h1,7,10,12,14-15,19,24H,8-9,11,13H2,2-5H3;1H/t24-;/m0./s1

分子式: C₂₁H₂₈N₄O        分子量: 352.5

IUPAC Name: 3-(4-methoxy-2-methylphenyl)-2,5-dimethyl-N-pentan-3-ylpyrazolo[1,5-a]pyrimidin-7-amine

SMILES: CCC(CC)NC1=CC(=NC2=C(C(=NN12)C)C3=C(C=C(C=C3)OC)C)C

InChIKey: QBBJSFUFEUXTNU-UHFFFAOYSA-N

InChI: InChI=1S/C21H28N4O/c1-7-16(8-2)23-19-12-14(4)22-21-20(15(5)24-25(19)21)18-10-9-17(26-6)11-13(18)3/h9-12,16,23H,7-8H2,1-6H3

分子式: C₂₀₄H₃₃₇N₆₃O₆₄        分子量: 4696.24

IUPAC Name: 4-[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[5-amino-2-[[2-[[2-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[1-[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoylamino]-5-[[5-amino-1-[[4-amino-1-[[1-[[1-[[1-[[1-[[1-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid

SMILES: CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CC1=CC=CC=C1)C(=O)NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(C(C)C)C(=O)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)N)NC(=O)C(CO)NC(=O)C(CCC(=O)N)NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(C(C)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C(C)O)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C4CCCN4C(=O)C(CC(=O)N)NC(=O)C(CC(=O)O)N

InChIKey: BIIOOWPFSOAZSO-UHFFFAOYSA-N

InChI: InChI=1S/C204H337N63O64/c1-28-100(20)154(262-191(323)140(90-271)257-180(312)127(75-96(12)13)247-189(321)138(88-269)259-192(324)141-52-42-70-267(141)199(331)136(83-146(210)279)255-163(295)111(205)81-150(286)287)193(325)254-135(85-152(290)291)185(317)246-129(77-98(16)17)187(319)266-159(107(27)274)198(330)253-131(79-109-45-35-32-36-46-109)181(313)248-132(80-110-86-222-91-228-110)183(315)245-126(74-95(10)11)178(310)243-124(72-93(6)7)176(308)235-116(51-41-69-227-204(220)221)174(306)265-158(106(26)273)197(329)251-128(76-97(14)15)179(311)244-125(73-94(8)9)177(309)239-122(58-64-149(284)285)170(302)242-123(71-92(4)5)175(307)230-104(24)161(293)231-114(49-39-67-225-202(216)217)173(305)264-157(105(25)272)196(328)241-119(55-61-144(208)277)171(303)256-137(87-268)188(320)240-117(53-59-142(206)275)166(298)234-113(48-38-66-224-201(214)215)165(297)238-121(57-63-148(282)283)168(300)233-112(47-37-65-223-200(212)213)164(296)229-103(23)162(294)232-120(56-62-147(280)281)167(299)237-118(54-60-143(207)276)169(301)249-133(82-145(209)278)184(316)236-115(50-40-68-226-203(218)219)172(304)261-156(102(22)30-3)195(327)263-155(101(21)29-2)194(326)252-130(78-108-43-33-31-34-44-108)182(314)250-134(84-151(288)289)186(318)258-139(89-270)190(322)260-153(99(18)19)160(211)292/h31-36,43-46,86,91-107,111-141,153-159,268-274H,28-30,37-42,47-85,87-90,205H2,1-27H3,(H2,206,275)(H2,207,276)(H2,208,277)(H2,209,278)(H2,210,279)(H2,211,292)(H,222,228)(H,229,296)(H,230,307)(H,231,293)(H,232,294)(H,233,300)(H,234,298)(H,235,308)(H,236,316)(H,237,299)(H,238,297)(H,239,309)(H,240,320)(H,241,328)(H,242,302)(H,243,310)(H,244,311)(H,245,315)(H,246,317)(H,247,321)(H,248,313)(H,249,301)(H,250,314)(H,251,329)(H,252,326)(H,253,330)(H,254,325)(H,255,295)(H,256,303)(H,257,312)(H,258,318)(H,259,324)(H,260,322)(H,261,304)(H,262,323)(H,263,327)(H,264,305)(H,265,306)(H,266,319)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)(H,290,291)(H4,212,213,223)(H4,214,215,224)(H4,216,217,225)(H4,218,219,226)(H4,220,221,227)

分子式: C₂₉H₃₇N₃O₆        分子量: 523.62

IUPAC Name: 5-(methylamino)-2-[[(2S,3R,5R,6S,8R,9R)-3,5,9-trimethyl-2-[(2S)-1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid

SMILES: CC1CCC2(C(CC(C(O2)C(C)C(=O)C3=CC=CN3)C)C)OC1CC4=NC5=C(O4)C=CC(=C5C(=O)O)NC

InChIKey: HIYAVKIYRIFSCZ-CYEMHPAKSA-N

InChI: InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16-,17-,18-,22-,27+,29+/m1/s1

分子式: C₂₂H₃₂N₆        分子量: 380.54

IUPAC Name: 3-[6-(dimethylamino)-4-methylpyridin-3-yl]-2,5-dimethyl-N,N-dipropylpyrazolo[1,5-a]pyrimidin-7-amine

SMILES: CCCN(CCC)C1=CC(=NC2=C(C(=NN12)C)C3=CN=C(C=C3C)N(C)C)C

InChIKey: ANNRUWYFVIGKHA-UHFFFAOYSA-N

InChI: InChI=1S/C22H32N6/c1-8-10-27(11-9-2)20-13-16(4)24-22-21(17(5)25-28(20)22)18-14-23-19(26(6)7)12-15(18)3/h12-14H,8-11H2,1-7H3

分子式: C₂₁H₁₈N₂O₅        分子量: 378.38

IUPAC Name: methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate

SMILES: COC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC3=CC=CC=C32

InChIKey: VMFGCGRAIBLAFY-IBGZPJMESA-N

InChI: InChI=1S/C21H18N2O5/c1-28-21(25)19(13-14-9-11-16(12-10-14)23(26)27)22-20(24)18-8-4-6-15-5-2-3-7-17(15)18/h2-12,19H,13H2,1H3,(H,22,24)/t19-/m0/s1

分子式: C₂₁H₁₈N₂O₅        分子量: 378.38

IUPAC Name: methyl (2S)-2-(naphthalene-1-carbonylamino)-3-(4-nitrophenyl)propanoate

SMILES: COC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C2=CC=CC3=CC=CC=C32

InChIKey: VMFGCGRAIBLAFY-IBGZPJMESA-N

InChI: InChI=1S/C21H18N2O5/c1-28-21(25)19(13-14-9-11-16(12-10-14)23(26)27)22-20(24)18-8-4-6-15-5-2-3-7-17(15)18/h2-12,19H,13H2,1H3,(H,22,24)/t19-/m0/s1