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230 27 1 0 0 0 0
M END
> <DATABASE_ID>
FDB002386
> <DATABASE_NAME>
foodb
> <SMILES>
[H]\C(C)=C(\N=C(O)C(N)C(C)CC)C(O)=NC1CSCC(N=C(O)C(CC(C)C)N=C(O)C(=C)N=C(O)C(N=C1O)C(C)CC)C(O)=NC1C(C)SCC(N=C(O)CN=C(O)C2CCCN2C1=O)C(O)=NC(CCCCN)C(O)=NC1C(C)SCC(N=C(O)CN=C(O)C(CCSC)N=C(O)C(CC(C)C)N=C(O)C(C)N=C(O)CN=C1O)C(O)=NC(CC(O)=N)C(O)=NC(CCSC)C(O)=NC(CCCCN)C(O)=NC1C(C)SCC2N=C(O)C(N=C(O)C(C)N=C1O)C(C)SCC(N=C(O)C(CC1=CN=CN1)N=C2O)C(O)=NC(CO)C(O)=NC(C(C)CC)C(O)=NC(CC1=CN=CN1)C(O)=NC(C(C)C)C(O)=NC(=C)C(O)=NC(CCCCN)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C143H230N42O37S7/c1-24-69(11)105(148)135(213)162-82(27-4)118(196)174-94-58-225-59-95(175-123(201)89(48-67(7)8)169-115(193)74(16)158-138(216)107(70(12)25-2)180-132(94)210)133(211)184-112-79(21)229-61-96(160-104(190)56-152-134(212)100-38-34-44-185(100)142(112)220)128(206)164-84(36-29-32-42-145)120(198)182-109-76(18)226-60-97(161-103(189)55-151-117(195)85(39-45-223-22)165-122(200)88(47-66(5)6)168-113(191)72(14)156-102(188)54-153-136(109)214)129(207)171-92(51-101(147)187)125(203)166-86(40-46-224-23)119(197)163-83(35-28-31-41-144)121(199)183-110-77(19)228-63-99-130(208)170-90(49-80-52-149-64-154-80)124(202)176-98(62-227-78(20)111(141(219)177-99)181-116(194)75(17)159-140(110)218)131(209)173-93(57-186)127(205)179-108(71(13)26-3)139(217)172-91(50-81-53-150-65-155-81)126(204)178-106(68(9)10)137(215)157-73(15)114(192)167-87(143(221)222)37-30-33-43-146/h27,52-53,64-72,75-79,83-100,105-112,186H,15-16,24-26,28-51,54-63,144-146,148H2,1-14,17-23H3,(H2,147,187)(H,149,154)(H,150,155)(H,151,195)(H,152,212)(H,153,214)(H,156,188)(H,157,215)(H,158,216)(H,159,218)(H,160,190)(H,161,189)(H,162,213)(H,163,197)(H,164,206)(H,165,200)(H,166,203)(H,167,192)(H,168,191)(H,169,193)(H,170,208)(H,171,207)(H,172,217)(H,173,209)(H,174,196)(H,175,201)(H,176,202)(H,177,219)(H,178,204)(H,179,205)(H,180,210)(H,181,194)(H,182,198)(H,183,199)(H,184,211)(H,221,222)/b82-27-
> <INCHI_KEY>
NVNLLIYOARQCIX-GSJOZIGCSA-N
> <FORMULA>
C143H230N42O37S7
> <MOLECULAR_WEIGHT>
3354.09
> <EXACT_MASS>
3351.545204732
> <JCHEM_ACCEPTOR_COUNT>
76
> <JCHEM_ATOM_COUNT>
459
> <JCHEM_AVERAGE_POLARIZABILITY>
349.9168348517861
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
42
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-amino-2-{[2-({2-[(2-{[2-({2-[({7-[(6-amino-2-{[2-({2-[({21-[(6-amino-2-{[(10-{[(15-{[(2Z)-2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxybut-2-en-1-ylidene]amino}-12-(butan-2-yl)-5,8,11,14-tetrahydroxy-9-methylidene-6-(2-methylpropyl)-1-thia-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl)(hydroxy)methylidene]amino}-1,4-dihydroxy-9-methyl-11-oxo-3H,6H,7H,9H,10H,11H,13H,14H,15H,15aH-pyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-5,8,11,14,17,20-hexahydroxy-15,22-dimethyl-12-(2-methylpropyl)-9-[2-(methylsulfanyl)ethyl]-1-thia-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-3-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-3,6,12,15,21-pentahydroxy-14-[(1H-imidazol-5-yl)methyl]-4,8,20-trimethyl-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosa-2,5,12,15,21-pentaen-17-yl}(hydroxy)methylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-(1H-imidazol-5-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}hexanoic acid
> <ALOGPS_LOGP>
1.26
> <JCHEM_LOGP>
11.645992699999999
> <ALOGPS_LOGS>
-4.38
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
8
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
2.8909951059151893
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5067140523986273
> <JCHEM_POLAR_SURFACE_AREA>
1326.240000000001
> <JCHEM_REFRACTIVITY>
874.7302000000024
> <JCHEM_ROTATABLE_BOND_COUNT>
67
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
1.40e-01 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-amino-2-{[2-({2-[(2-{[2-({2-[({7-[(6-amino-2-{[2-({2-[({21-[(6-amino-2-{[(10-{[(15-{[(2Z)-2-[(2-amino-1-hydroxy-3-methylpentylidene)amino]-1-hydroxybut-2-en-1-ylidene]amino}-5,8,11,14-tetrahydroxy-9-methylidene-6-(2-methylpropyl)-12-(sec-butyl)-1-thia-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-3-yl)(hydroxy)methylidene]amino}-1,4-dihydroxy-9-methyl-11-oxo-3H,6H,7H,9H,10H,13H,14H,15H,15aH-pyrrolo[2,1-i]1-thia-4,7,10-triazacyclotridecan-6-yl)(hydroxy)methylidene]amino}-1-hydroxyhexylidene)amino]-5,8,11,14,17,20-hexahydroxy-15,22-dimethyl-12-(2-methylpropyl)-9-[2-(methylsulfanyl)ethyl]-1-thia-4,7,10,13,16,19-hexaazacyclodocosa-4,7,10,13,16,19-hexaen-3-yl}(hydroxy)methylidene)amino]-1-hydroxy-3-(C-hydroxycarbonimidoyl)propylidene}amino)-1-hydroxy-4-(methylsulfanyl)butylidene]amino}-1-hydroxyhexylidene)amino]-3,6,12,15,21-pentahydroxy-14-(3H-imidazol-4-ylmethyl)-4,8,20-trimethyl-9,19-dithia-2,5,13,16,22-pentaazabicyclo[9.9.2]docosa-2,5,12,15,21-pentaen-17-yl}(hydroxy)methylidene)amino]-1,3-dihydroxypropylidene}amino)-1-hydroxy-3-methylpentylidene]amino}-1-hydroxy-3-(3H-imidazol-4-yl)propylidene)amino]-1-hydroxy-3-methylbutylidene}amino)-1-hydroxyprop-2-en-1-ylidene]amino}hexanoic acid
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002386
> <GENERIC_NAME>
Nisin A
$$$$