Mrv1572004251618222D
79 84 0 0 1 0 999 V2000
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-1.4983 9.6936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6648 8.2261 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0076 8.0735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8483 3.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3570 0.2651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1560 1.5990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2128 9.2811 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7632 7.7003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4029 4.8603 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5917 8.5073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5744 5.6673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1102 6.5191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0534 3.1533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9509 5.9153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8802 7.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3432 7.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3634 3.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5285 1.0721 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9765 1.6852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2128 8.4561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1501 7.1483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6183 4.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9307 6.6054 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5384 3.8208 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6253 7.1866 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3890 2.3997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2364 6.3278 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9509 5.0903 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2048 9.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3591 5.9223 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0879 11.7774 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.2714 8.0461 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-7.8726 11.5224 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.8845 7.4940 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.4748 11.2253 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.4867 7.7911 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-8.0441 10.7154 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-10.7129 6.6871 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.2822 1.4077 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5453 7.9712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8287 10.4605 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.3260 6.1350 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6464 10.4184 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-9.3152 6.9842 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4827 5.9923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2834 4.6054 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8003 7.1866 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.1960 2.2281 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9894 8.8044 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9722 5.3702 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9164 12.5843 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-10.4429 8.8531 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.4857 12.0745 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-11.6691 7.7490 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6902 11.4803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.8736 8.3432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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-6.0333 9.8663 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.5306 6.7292 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4310 10.1634 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.9283 6.4321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7746 5.7655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2329 3.2396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7010 12.3294 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.0560 8.3010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6572 11.2675 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.4975 6.9420 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8618 10.6733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7021 7.5362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2595 10.9704 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0998 7.2391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8179 9.6114 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1437 6.1772 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
7 1 2 0 0 0 0
8 2 2 0 0 0 0
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16 3 1 0 0 0 0
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18 5 1 0 0 0 0
19 6 1 0 0 0 0
20 7 1 0 0 0 0
20 19 2 0 0 0 0
21 8 1 0 0 0 0
21 16 2 0 0 0 0
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23 18 1 0 0 0 0
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25 18 2 0 0 0 0
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27 14 2 0 0 0 0
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28 22 2 0 0 0 0
29 15 1 0 0 0 0
29 23 2 0 0 0 0
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31 12 1 0 0 0 0
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36 32 1 0 0 0 0
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38 34 1 0 0 0 0
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40 19 1 0 0 0 0
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38 42 1 1 0 0 0
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45 79 1 1 0 0 0
M END
> <DATABASE_ID>
MMDBc0029708
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(C1=C(C)C(CCC(=O)O[C@]2([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)=C(CC2=C(CCC(=O)O[C@]3([H])O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]3([H])O)C(C)=C(N2)C(\[H])=C2/N=C(O)C(C)=C2C=C)N1)=C1/N=C(O)C(C=C)=C1C
> <INCHI_IDENTIFIER>
InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(17(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(H,49,58)(H,60,61)(H,62,63)/b26-13+,27-14-/t32-,33-,34-,35-,36+,37+,38-,39-,44+,45+/m0/s1
> <INCHI_KEY>
SCJLWMXOOYZBTH-GIDSPALLSA-N
> <FORMULA>
C45H52N4O18
> <MOLECULAR_WEIGHT>
936.921
> <EXACT_MASS>
936.32766085
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_ATOM_COUNT>
119
> <JCHEM_AVERAGE_POLARIZABILITY>
97.17484226881078
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
12
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxopropyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2E)-4-ethenyl-5-hydroxy-3-methyl-2H-pyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <ALOGPS_LOGP>
1.62
> <JCHEM_LOGP>
-1.6701847228757458
> <ALOGPS_LOGS>
-4.30
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
6
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
3.398018524706614
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8954638023382895
> <JCHEM_PKA_STRONGEST_BASIC>
4.3953747593091315
> <JCHEM_POLAR_SURFACE_AREA>
363.80000000000007
> <JCHEM_REFRACTIVITY>
234.53660000000013
> <JCHEM_ROTATABLE_BOND_COUNT>
18
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
4.67e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[3-(2-{[3-(3-{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}-3-oxopropyl)-5-{[(2E)-3-ethenyl-5-hydroxy-4-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-2-yl]methyl}-5-{[(2E)-4-ethenyl-5-hydroxy-3-methylpyrrol-2-ylidene]methyl}-4-methyl-1H-pyrrol-3-yl)propanoyl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
> <JCHEM_VEBER_RULE>
0
$$$$