Mrv0541 02231220562D 64 68 0 0 1 0 999 V2000 19.2647 -19.5038 0.0000 Co 0 0 0 0 0 0 0 0 0 0 0 0 18.3868 -18.6653 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 18.3832 -20.4279 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1816 -18.6903 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 20.1602 -20.4066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 17.5697 -18.7974 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 18.5224 -17.8590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5697 -20.3066 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5153 -21.2416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0067 -17.8839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.0023 -18.7723 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.0139 -21.2130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.9809 -20.2995 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1986 -18.0516 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 16.7634 -19.0079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7910 -17.4736 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 19.2718 -17.5771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1951 -21.0452 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.7874 -21.6233 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 19.2718 -21.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7204 -17.4700 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3305 -18.0124 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3091 -19.5324 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7311 -21.6090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 21.3341 -21.0418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9889 -17.9159 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1060 -17.2524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8017 -16.6530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2682 -16.7421 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3887 -21.1808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7803 -22.4476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9615 -23.7153 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.2682 -22.3547 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.7168 -16.6387 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.5355 -15.8029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1583 -18.0088 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.8132 -22.4262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.1298 -20.8277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6409 -21.8196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.5393 -16.9024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0952 -16.2319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.0996 -21.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0595 -22.8578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4305 -16.2212 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.5615 -17.2952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.5660 -22.7687 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.6329 -16.6418 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.9139 -16.2816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.1023 -15.4076 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.2897 -22.0836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.6170 -22.5796 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.0560 -23.6857 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.4268 -15.3969 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 22.1440 -16.6350 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.3858 -17.2881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.6445 -23.5858 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3959 -14.9937 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8232 -15.0045 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.3459 -24.0960 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.7624 -24.1032 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.7961 -16.5744 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 23.8033 -18.0053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 20.9701 -24.0603 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 22.4009 -23.9283 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 8 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 14 1 0 0 0 0 6 15 1 6 0 0 0 7 16 1 0 0 0 0 7 17 2 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 2 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 1 0 0 0 14 27 1 6 0 0 0 16 28 1 6 0 0 0 17 29 1 0 0 0 0 18 30 1 1 0 0 0 19 31 1 6 0 0 0 19 32 1 1 0 0 0 20 33 1 0 0 0 0 21 34 1 1 0 0 0 21 35 1 6 0 0 0 22 36 1 6 0 0 0 24 37 1 6 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 28 41 1 0 0 0 0 30 42 1 0 0 0 0 31 43 1 0 0 0 0 34 44 1 0 0 0 0 36 45 1 0 0 0 0 37 46 1 0 0 0 0 40 47 1 0 0 0 0 40 48 2 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 42 51 2 0 0 0 0 43 52 1 0 0 0 0 44 53 1 0 0 0 0 44 54 2 0 0 0 0 45 55 1 0 0 0 0 46 56 1 0 0 0 0 49 57 1 0 0 0 0 49 58 2 0 0 0 0 52 59 1 0 0 0 0 52 60 2 0 0 0 0 55 61 1 0 0 0 0 55 62 2 0 0 0 0 56 63 1 0 0 0 0 56 64 2 0 0 0 0 6 8 1 0 0 0 0 10 17 1 0 0 0 0 12 20 2 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 18 19 1 0 0 0 0 21 22 1 0 0 0 0 24 25 1 0 0 0 0 M END > <DATABASE_ID> FDB024151 > <DATABASE_NAME> foodb > <SMILES> [Co]N1\C2=C(C)/C3=N/C(=C\C4=N\C(=C(C)/C5=NC([C@H](CC(O)=O)[C@@]5(C)CCC(O)=O)[C@@]1(C)[C@@](C)(CC(N)=O)[C@@H]2CCC(O)=O)\[C@@H](CCC(O)=O)C4(C)C)/[C@@H](CCC(O)=O)[C@]3(C)CC(N)=O > <INCHI_IDENTIFIER> InChI=1S/C45H62N6O12.Co/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14-33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61;/h18,23-26,40H,9-17,19-20H2,1-8H3,(H10,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62,63);/q;+1/p-1/t23-,24-,25-,26+,40?,42-,43+,44+,45+;/m1./s1 > <INCHI_KEY> NKLHEMWEQJCPPF-YYYLUSCNSA-M > <FORMULA> C45H61CoN6O12 > <MOLECULAR_WEIGHT> 936.932 > <EXACT_MASS> 936.36794664 > <JCHEM_ACCEPTOR_COUNT> 16 > <JCHEM_AVERAGE_POLARIZABILITY> 94.22206713115187 > <JCHEM_BIOAVAILABILITY> 0 > <JCHEM_DONOR_COUNT> 7 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 0 > <JCHEM_IUPAC> [(1R,3R,4R,8S,13S,14S,18S,19S)-14,19-bis(carbamoylmethyl)-4,8,13,18-tetrakis(2-carboxyethyl)-3-(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobalt > <ALOGPS_LOGP> 1.01 > <JCHEM_LOGP> -3.6381664588784335 > <ALOGPS_LOGS> -4.39 > <JCHEM_MDDR_LIKE_RULE> 1 > <JCHEM_NUMBER_OF_RINGS> 5 > <JCHEM_PHYSIOLOGICAL_CHARGE> -2 > <JCHEM_PKA> 3.2759537125817273 > <JCHEM_PKA_STRONGEST_ACIDIC> 3.0173784174668805 > <JCHEM_PKA_STRONGEST_BASIC> 8.852637170371205 > <JCHEM_POLAR_SURFACE_AREA> 313 > <JCHEM_REFRACTIVITY> 228.4895000000003 > <JCHEM_ROTATABLE_BOND_COUNT> 18 > <JCHEM_RULE_OF_FIVE> 0 > <ALOGPS_SOLUBILITY> 3.81e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> [(1R,3R,4R,8S,13S,14S,18S,19S)-14,19-bis(carbamoylmethyl)-4,8,13,18-tetrakis(2-carboxyethyl)-3-(carboxymethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-20-yl]cobalt > <JCHEM_VEBER_RULE> 0 > <FOODB_ID> FDB024151 > <GENERIC_NAME> Cob(I)yrinate a,c diamide $$$$