Mrv0541 02231219152D
95 98 0 0 1 0 999 V2000
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20.0855 -8.1079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.0460 -9.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6335 -7.0536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.9661 -8.3629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.6986 -8.6598 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
20.2572 -7.3011 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
18.2210 -9.1474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3480 -6.6402 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
17.9190 -6.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
21.4831 -8.4049 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
20.5269 -9.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.3480 -5.8160 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
21.6547 -7.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
19.7423 -9.7224 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6335 -5.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
20.0625 -5.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.4393 -7.3431 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.0418 -7.0461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.5707 -10.5293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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20.7769 -5.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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22.6942 -6.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.7861 -10.7843 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2046 -5.4035 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
21.4914 -5.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.7742 -7.3431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.1067 -8.6533 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.5193 -6.5585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
18.6146 -11.5911 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4901 -5.8160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
17.2046 -4.5785 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
22.2058 -5.8160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
21.4914 -4.5794 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.8212 -9.0657 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
22.3923 -9.0657 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.7757 -5.4035 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
16.4901 -6.6410 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.4901 -4.1660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.8212 -9.8908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5356 -8.6533 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.0612 -5.8160 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4901 -3.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5356 -10.3033 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3468 -5.4035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0612 -6.6410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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15.7757 -2.9285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.5356 -11.1283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3468 -4.5794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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25.2501 -11.5408 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6323 -4.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0612 -4.1668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.3468 -7.8785 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
25.2501 -12.3658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6323 -3.3418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0612 -3.3410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0612 -8.2902 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6323 -8.2911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.5356 -12.7783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
25.9646 -12.7783 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
14.3468 -2.9285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0612 -9.1160 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6323 -9.1160 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
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14.3468 -10.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9178 -10.3536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0612 -10.7653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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13.6323 -10.7661 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
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11.4889 -12.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9178 -12.0036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.7745 -13.2411 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
12.2034 -13.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.6323 -13.2411 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7745 -14.0662 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0600 -12.8286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0600 -14.4786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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10.0600 -15.3037 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0
9.3456 -15.7162 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
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M END
> <DATABASE_ID>
FDB002259
> <DATABASE_NAME>
foodb
> <SMILES>
CSCC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)CCCNC(N)=N)C(N)=O
> <INCHI_IDENTIFIER>
InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43+,44-,45+,46+,47+,48+,49-/m0/s1
> <INCHI_KEY>
ADNPLDHMAVUMIW-SGTHPBLKSA-N
> <FORMULA>
C63H98N18O13S
> <MOLECULAR_WEIGHT>
1347.63
> <EXACT_MASS>
1346.728146002
> <JCHEM_ACCEPTOR_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
141.28201463356098
> <JCHEM_BIOAVAILABILITY>
0
> <JCHEM_DONOR_COUNT>
16
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2S)-2-[(2R)-2-{[(2S)-1-[(2S)-6-amino-2-{[(2R)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-N-[(1R)-1-{[(1R)-1-[({[(1R)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-phenylethyl]pentanediamide
> <ALOGPS_LOGP>
-0.15
> <JCHEM_LOGP>
-5.752585488295025
> <ALOGPS_LOGS>
-4.77
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
3
> <JCHEM_PKA>
12.223482978586166
> <JCHEM_PKA_STRONGEST_ACIDIC>
11.489008825512233
> <JCHEM_PKA_STRONGEST_BASIC>
11.896075847924235
> <JCHEM_POLAR_SURFACE_AREA>
516.6299999999999
> <JCHEM_REFRACTIVITY>
362.1413000000002
> <JCHEM_ROTATABLE_BOND_COUNT>
42
> <JCHEM_RULE_OF_FIVE>
0
> <ALOGPS_SOLUBILITY>
2.29e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-[(2R)-2-{[(2S)-1-[(2S)-6-amino-2-{[(2R)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidin-2-yl]formamido}hexanoyl]pyrrolidin-2-yl]formamido}-4-carbamoylbutanamido]-N-[(1R)-1-{[(1R)-1-[({[(1R)-1-{[(1S)-1-carbamoyl-3-(methylsulfanyl)propyl]carbamoyl}-3-methylbutyl]carbamoyl}methyl)carbamoyl]-2-phenylethyl]carbamoyl}-2-phenylethyl]pentanediamide
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB002259
> <GENERIC_NAME>
Substance P
$$$$