smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=N[N+](=O)[O-])NCCC[C@H]([NH3+])CNCC[NH3+] ZINC000001662969 181198485 /nfs/dbraw/zinc/19/84/85/181198485.db2.gz RMSWBHUVFNFNIZ-ZETCQYMHSA-N 2 0 247.303 -2.052 50 0 in-vivo BAAARP [NH3+]CC[C@H](O)C[NH2+]CCCC[C@H]([NH3+])C(=O)[O-] ZINC000002020107 386710902 /nfs/dbraw/zinc/71/09/02/386710902.db2.gz BZUIJMCJNWUGKQ-IUCAKERBSA-N 2 0 233.312 -1.132 50 0 endogenous,in-man BAAARP CC[NH2+]C[C@@H](O)COC[C@H](O)C[NH2+]CC ZINC000002468877 170119082 /nfs/dbraw/zinc/11/90/82/170119082.db2.gz NOWSFZSRGQDPTC-NXEZZACHSA-N 2 0 220.313 -1.056 50 0 BAAARP CC[NH2+]C[C@@H](O)COC[C@@H](O)C[NH2+]CC ZINC000002468880 170121786 /nfs/dbraw/zinc/12/17/86/170121786.db2.gz NOWSFZSRGQDPTC-AOOOYVTPSA-N 2 0 220.313 -1.056 50 0 BAAARP [NH3+]CCC[C@H]([NH3+])C(=O)N[C@@H](CCC[NH3+])C(=O)[O-] ZINC000002561080 181385839 /nfs/dbraw/zinc/38/58/39/181385839.db2.gz OECHUGCITYQGCY-YUMQZZPRSA-N 2 0 246.311 -1.639 50 0 BAAARP CN(C[C@@H](O)CN1CCOCC1)C[C@@H](O)C[NH3+] ZINC000002924334 368368986 /nfs/dbraw/zinc/36/89/86/368368986.db2.gz AYVAORLANJRFAB-WDEREUQCSA-N 2 0 247.339 -2.069 50 0 BAAARP CC[NH2+]C[C@H](O)COC[C@@H](O)C[NH2+]CC ZINC000003683769 170122143 /nfs/dbraw/zinc/12/21/43/170122143.db2.gz NOWSFZSRGQDPTC-UWVGGRQHSA-N 2 0 220.313 -1.056 50 0 BAAARP NC(=[NH2+])NC(N)=[NH+]N1CCSCC1 ZINC000005494898 181188480 /nfs/dbraw/zinc/18/84/80/181188480.db2.gz OAXWEUUGKNEPRV-UHFFFAOYSA-N 2 0 202.287 -1.042 50 0 BAAARP [NH3+]CCCNC(=O)C(=O)NCCC[NH3+] ZINC000005725088 181381212 /nfs/dbraw/zinc/38/12/12/181381212.db2.gz OAFXJTVPAIWNGD-UHFFFAOYSA-N 2 0 202.258 -2.084 50 0 BAAARP [NH3+]CC[C@@H](O)C[NH2+]CCCC[C@H]([NH3+])C(=O)[O-] ZINC000013508977 323307646 /nfs/dbraw/zinc/30/76/46/323307646.db2.gz BZUIJMCJNWUGKQ-BDAKNGLRSA-N 2 0 233.312 -1.132 50 0 in-vitro BAAARP [NH3+]CC[C@@H](O)C[NH2+]CCCC[C@@H]([NH3+])C(=O)[O-] ZINC000014514655 384392934 /nfs/dbraw/zinc/39/29/34/384392934.db2.gz BZUIJMCJNWUGKQ-RKDXNWHRSA-N 2 0 233.312 -1.132 50 0 BAAARP [NH3+]CC[C@H](O)C[NH2+]CCCC[C@@H]([NH3+])C(=O)[O-] ZINC000014514658 384392591 /nfs/dbraw/zinc/39/25/91/384392591.db2.gz BZUIJMCJNWUGKQ-DTWKUNHWSA-N 2 0 233.312 -1.132 50 0 BAAARP C1C[NH2+]CCOCCOCC[NH2+]CCN1 ZINC000019360930 371134028 /nfs/dbraw/zinc/13/40/28/371134028.db2.gz JZBKDLJISWWDTN-UHFFFAOYSA-N 2 0 217.313 -1.198 50 0 BAAARP OCC[NH+]1CCN(C[C@H]2[NH2+]CCC[C@H]2O)CC1 ZINC000019366373 183074436 /nfs/dbraw/zinc/07/44/36/183074436.db2.gz XVTKRKLQANBQQO-VXGBXAGGSA-N 2 0 243.351 -1.291 50 0 BAAARP OCC[NH+]1CCN(C[C@@H]2[NH2+]CCC[C@H]2O)CC1 ZINC000019366374 183074535 /nfs/dbraw/zinc/07/45/35/183074535.db2.gz XVTKRKLQANBQQO-NWDGAFQWSA-N 2 0 243.351 -1.291 50 0 BAAARP OCC[NH+]1CCN(C[C@H]2[NH2+]CCC[C@@H]2O)CC1 ZINC000019366376 183074914 /nfs/dbraw/zinc/07/49/14/183074914.db2.gz XVTKRKLQANBQQO-NEPJUHHUSA-N 2 0 243.351 -1.291 50 0 BAAARP OCC[NH+]1CCN(C[C@@H]2[NH2+]CCC[C@@H]2O)CC1 ZINC000019366377 183074907 /nfs/dbraw/zinc/07/49/07/183074907.db2.gz XVTKRKLQANBQQO-RYUDHWBXSA-N 2 0 243.351 -1.291 50 0 BAAARP C[NH+](C)CCNC(=O)CN1CC[NH2+]CC1 ZINC000019702185 384534183 /nfs/dbraw/zinc/53/41/83/384534183.db2.gz CCNQJRWGVWUMCY-UHFFFAOYSA-N 2 0 214.313 -1.431 50 0 BAAARP C[NH+](C)CCCNC(=O)CN1CC[NH2+]CC1 ZINC000020269869 384610330 /nfs/dbraw/zinc/61/03/30/384610330.db2.gz YRZFXZQCMCBRAN-UHFFFAOYSA-N 2 0 228.340 -1.041 50 0 BAAARP [NH3+]CCNCCNCC[NH2+]CCNCC[NH3+] ZINC000022465713 181396416 /nfs/dbraw/zinc/39/64/16/181396416.db2.gz LSHROXHEILXKHM-UHFFFAOYSA-N 3 0 232.376 -2.738 50 0 BAAARP NCC[NH2+]CCN1CCN(CC[NH3+])CC1 ZINC000022590370 181397805 /nfs/dbraw/zinc/39/78/05/181397805.db2.gz CXNQJNPKMZRHBC-UHFFFAOYSA-N 2 0 215.345 -1.889 50 0 BAAARP CC12CN3CC(C[N@H+](C1)CC3)[C@@]2(O)C[NH3+] ZINC000022924039 168074446 /nfs/dbraw/zinc/07/44/46/168074446.db2.gz BZTXIQKCGCYABD-ILDUYXDCSA-N 2 0 211.309 -1.057 50 0 BAAARP [NH3+][C@@H]1CC(=O)N(CCN2CCOCC2)C1 ZINC000035679860 343301928 /nfs/dbraw/zinc/30/19/28/343301928.db2.gz XBXRWRFAJLQBJR-SECBINFHSA-N 2 0 213.281 -1.122 50 0 BAAARP [NH3+][C@H]1CC(=O)N(CCN2CCOCC2)C1 ZINC000035679861 343301960 /nfs/dbraw/zinc/30/19/60/343301960.db2.gz XBXRWRFAJLQBJR-VIFPVBQESA-N 2 0 213.281 -1.122 50 0 BAAARP CC12CN3CC(C[N@H+](C1)CC3)[C@]2(O)C[NH3+] ZINC000036056723 168073792 /nfs/dbraw/zinc/07/37/92/168073792.db2.gz BZTXIQKCGCYABD-VQXHTEKXSA-N 2 0 211.309 -1.057 50 0 BAAARP O=C([C@@H]1C[NH2+]CCO1)N1CCN(CCO)CC1 ZINC000043708029 343709512 /nfs/dbraw/zinc/70/95/12/343709512.db2.gz BRRCJOSUPWKCDD-JTQLQIEISA-N 2 0 243.307 -1.889 50 0 BAAARP CN(C)C([NH+]=C1N(C)CCN1C)=[N+](C)C ZINC000060245644 368379177 /nfs/dbraw/zinc/37/91/77/368379177.db2.gz ISEQFDRVZNPAIV-UHFFFAOYSA-N 2 0 212.321 -1.234 50 0 BAAARP [NH3+]CCN(CC[NH3+])CCN1CCOCC1 ZINC000061806004 181390858 /nfs/dbraw/zinc/39/08/58/181390858.db2.gz VZADZZMQPMKFFM-UHFFFAOYSA-N 2 0 216.329 -1.462 50 0 BAAARP [NH3+]CCN1CCC[NH2+]CCNCC[NH2+]CCC1 ZINC000068606283 181392231 /nfs/dbraw/zinc/39/22/31/181392231.db2.gz XUBCMWMYIPGUGV-UHFFFAOYSA-N 3 0 243.399 -1.190 50 0 BAAARP [NH3+]CCOCCOCCOCCOCC[NH3+] ZINC000096308256 181399470 /nfs/dbraw/zinc/39/94/70/181399470.db2.gz IFZOPNLVYZYSMQ-UHFFFAOYSA-N 2 0 236.312 -1.030 50 0 in-vitro BAAARP C[NH2+]CC(=O)N1CCN(C)C[C@@H]1C[NH3+] ZINC000097019715 173326771 /nfs/dbraw/zinc/32/67/71/173326771.db2.gz OIXYNLDBRIZYGL-QMMMGPOBSA-N 2 0 200.286 -1.693 50 0 BAAARP C[NH2+]CC(=O)N1CCN(C)C[C@H]1C[NH3+] ZINC000097019717 173326712 /nfs/dbraw/zinc/32/67/12/173326712.db2.gz OIXYNLDBRIZYGL-MRVPVSSYSA-N 2 0 200.286 -1.693 50 0 BAAARP CN1CCN(C(=O)CC[NH3+])[C@H](C[NH3+])C1 ZINC000097228740 173066092 /nfs/dbraw/zinc/06/60/92/173066092.db2.gz ONGOOJNMXWYOQQ-MRVPVSSYSA-N 2 0 200.286 -1.564 50 0 BAAARP CN1CCN(C(=O)CC[NH3+])[C@@H](C[NH3+])C1 ZINC000097228742 173068080 /nfs/dbraw/zinc/06/80/80/173068080.db2.gz ONGOOJNMXWYOQQ-QMMMGPOBSA-N 2 0 200.286 -1.564 50 0 BAAARP C[NH+](C)C[C@@H]1CN(S(C)(=O)=O)C[C@H]1[NH3+] ZINC000169676840 385416361 /nfs/dbraw/zinc/41/63/61/385416361.db2.gz UBOHKDZCBLELNK-HTQZYQBOSA-N 2 0 221.326 -1.233 50 0 BAAARP