16758228 -OEChem-11201922353D 34 35 0 0 0 0 0 0 0999 V2000 -1.1723 1.3148 -0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6372 -0.5106 0.0125 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5129 0.8809 0.0278 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 1.8941 0.0155 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0303 -1.0927 -0.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4709 -0.9382 -0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8035 0.2378 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 0.2316 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1733 -0.8651 -1.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -0.8687 1.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 -0.7227 -1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 -0.7263 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2459 -0.6534 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9494 -0.9793 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9602 1.4365 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3442 -0.9853 0.0375 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3550 1.4304 0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0468 0.2194 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1504 0.6967 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3186 -1.6676 -0.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3257 -1.6697 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -0.9159 -2.1716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6199 -0.9222 2.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0989 -0.6665 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0686 -0.6729 2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4464 -1.9409 0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4449 2.3932 -0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8836 -1.9279 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9026 2.3685 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1328 0.2148 0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1482 0.0903 0.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 1.8085 0.0332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4553 1.9380 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9646 2.7787 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 13 1 0 0 0 0 2 19 2 0 0 0 0 3 19 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 4 34 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 8 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 12 2 0 0 0 0 10 23 1 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > DB07122 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MERNPSIIBFTCAI-UHFFFAOYSA-N/SDF?record_type=3d > NC(N)=NC1=CC=C(CC(=O)C2=CC=CC=C2)C=C1 > InChI=1S/C15H15N3O/c16-15(17)18-13-8-6-11(7-9-13)10-14(19)12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18) > MERNPSIIBFTCAI-UHFFFAOYSA-N > C15H15N3O > 253.2991 > 253.121512117 > 4 > 34 > 27.289953687185847 > 1 > 2 > 0 > 1 > N''-[4-(2-oxo-2-phenylethyl)phenyl]guanidine > 1.58 > 1.9709120446666666 > -3.86 > 0 > 2 > 1 > 14.541394535244992 > 10.893029388004596 > 81.47 > 77.25710000000004 > 4 > 1 > 3.46e-02 g/l > 4-{[2-amino-2-({2-carboxy-1-[(1-carboxy-2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)ethyl]carbamoyl}-2-[(4-{[(4-oxo-1H-pteridin-6-yl)methyl]amino}phenyl)formamido]butanoic acid > 0 $$$$