smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]CC(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000262218075 1074620174 /nfs/dbraw/zinc/62/01/74/1074620174.db2.gz MDCAKSVASFGRRC-UHFFFAOYSA-N 1 0 385.402 -1.497 20 5 GABDRO [NH3+]CC(=O)NCC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000262283814 1074621865 /nfs/dbraw/zinc/62/18/65/1074621865.db2.gz ZBRYFTBNAQQONQ-UHFFFAOYSA-N 1 0 385.402 -1.497 20 5 GABDRO Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)CNC(=O)C[NH3+])CC1 ZINC000262326561 1073560582 /nfs/dbraw/zinc/56/05/82/1073560582.db2.gz ACFSVNAPKYLVNZ-UHFFFAOYSA-N 1 0 399.429 -1.189 20 5 GABDRO O=C(C(=O)N1CCN(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1)N1CCCC1 ZINC000266398963 1075528659 /nfs/dbraw/zinc/52/86/59/1075528659.db2.gz DQGOJELVQWMRDI-AWEZNQCLSA-N 1 0 380.405 -1.081 20 5 GABDRO O=C(C(=O)N1CCN(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1)N1CCCC1 ZINC000266398966 1075528566 /nfs/dbraw/zinc/52/85/66/1075528566.db2.gz DQGOJELVQWMRDI-CQSZACIVSA-N 1 0 380.405 -1.081 20 5 GABDRO C[NH2+]CCCNC(=O)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000419121171 1073968173 /nfs/dbraw/zinc/96/81/73/1073968173.db2.gz ANOMWOFXWPBTKI-UHFFFAOYSA-N 1 0 387.418 -1.285 20 5 GABDRO O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NC[C@H]1CCC[NH2+]1 ZINC000419130439 1073969373 /nfs/dbraw/zinc/96/93/73/1073969373.db2.gz BDGSGOYYJJJKNJ-LLVKDONJSA-N 1 0 399.429 -1.143 20 5 GABDRO O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NC[C@@H]1CCC[NH2+]1 ZINC000419130443 1073969318 /nfs/dbraw/zinc/96/93/18/1073969318.db2.gz BDGSGOYYJJJKNJ-NSHDSACASA-N 1 0 399.429 -1.143 20 5 GABDRO C[NH2+][C@@H]1CCN(C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000419131696 1073969293 /nfs/dbraw/zinc/96/92/93/1073969293.db2.gz CTKYARUIFRBOPS-LLVKDONJSA-N 1 0 399.429 -1.190 20 5 GABDRO C[NH2+][C@H]1CCN(C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000419131697 1073969433 /nfs/dbraw/zinc/96/94/33/1073969433.db2.gz CTKYARUIFRBOPS-NSHDSACASA-N 1 0 399.429 -1.190 20 5 GABDRO O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H]1CCC[NH2+]C1 ZINC000419133209 1073969416 /nfs/dbraw/zinc/96/94/16/1073969416.db2.gz FKNREYWQVZIWAG-LLVKDONJSA-N 1 0 399.429 -1.143 20 5 GABDRO O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]1CCC[NH2+]C1 ZINC000419133210 1073969428 /nfs/dbraw/zinc/96/94/28/1073969428.db2.gz FKNREYWQVZIWAG-NSHDSACASA-N 1 0 399.429 -1.143 20 5 GABDRO [NH3+][C@H]1CCN(C(=O)C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000419145331 1073970507 /nfs/dbraw/zinc/97/05/07/1073970507.db2.gz AEADQYXXHJGKIG-JTQLQIEISA-N 1 0 385.402 -1.451 20 5 GABDRO [NH3+][C@@H]1CCN(C(=O)C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000419145332 1073971023 /nfs/dbraw/zinc/97/10/23/1073971023.db2.gz AEADQYXXHJGKIG-SNVBAGLBSA-N 1 0 385.402 -1.451 20 5 GABDRO O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CC[NH2+]CC1 ZINC000419145636 1073971045 /nfs/dbraw/zinc/97/10/45/1073971045.db2.gz HQWZUDPECVUVQV-UHFFFAOYSA-N 1 0 385.402 -1.579 20 5 GABDRO [NH3+][C@H]1CCN(C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000419150132 1073970352 /nfs/dbraw/zinc/97/03/52/1073970352.db2.gz LVKAKRQJZZACNJ-JTQLQIEISA-N 1 0 385.402 -1.451 20 5 GABDRO [NH3+][C@@H]1CCN(C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000419150133 1073970372 /nfs/dbraw/zinc/97/03/72/1073970372.db2.gz LVKAKRQJZZACNJ-SNVBAGLBSA-N 1 0 385.402 -1.451 20 5 GABDRO C[C@@H]1C[NH2+]CCN1C(=O)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000419150627 1073969990 /nfs/dbraw/zinc/96/99/90/1073969990.db2.gz MQGQEGNIUKNAGD-LLVKDONJSA-N 1 0 399.429 -1.190 20 5 GABDRO C[C@H]1C[NH2+]CCN1C(=O)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000419150629 1073969874 /nfs/dbraw/zinc/96/98/74/1073969874.db2.gz MQGQEGNIUKNAGD-NSHDSACASA-N 1 0 399.429 -1.190 20 5 GABDRO C[C@@H](C[NH3+])N(C)C(=O)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000419152569 1073970362 /nfs/dbraw/zinc/97/03/62/1073970362.db2.gz OPIYVVMBCJORPH-JTQLQIEISA-N 1 0 387.418 -1.205 20 5 GABDRO C[C@H](C[NH3+])N(C)C(=O)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000419152570 1073970369 /nfs/dbraw/zinc/97/03/69/1073970369.db2.gz OPIYVVMBCJORPH-SNVBAGLBSA-N 1 0 387.418 -1.205 20 5 GABDRO C[C@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1[NH3+] ZINC000419154687 1073972537 /nfs/dbraw/zinc/97/25/37/1073972537.db2.gz SAHIXANFURBXEJ-GWCFXTLKSA-N 1 0 399.429 -1.205 20 5 GABDRO C[C@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1[NH3+] ZINC000419154689 1073972429 /nfs/dbraw/zinc/97/24/29/1073972429.db2.gz SAHIXANFURBXEJ-GXFFZTMASA-N 1 0 399.429 -1.205 20 5 GABDRO C[C@@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@@H]1[NH3+] ZINC000419154691 1073972440 /nfs/dbraw/zinc/97/24/40/1073972440.db2.gz SAHIXANFURBXEJ-MFKMUULPSA-N 1 0 399.429 -1.205 20 5 GABDRO C[C@@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C[C@H]1[NH3+] ZINC000419154692 1073972547 /nfs/dbraw/zinc/97/25/47/1073972547.db2.gz SAHIXANFURBXEJ-ZWNOBZJWSA-N 1 0 399.429 -1.205 20 5 GABDRO CC[NH2+]CCNC(=O)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000419156439 1073972571 /nfs/dbraw/zinc/97/25/71/1073972571.db2.gz VDKPFVBLCKHTHI-UHFFFAOYSA-N 1 0 387.418 -1.285 20 5 GABDRO O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCC[NH2+]CC1 ZINC000419157207 1073971237 /nfs/dbraw/zinc/97/12/37/1073971237.db2.gz VZXFEJNEFMEOFG-UHFFFAOYSA-N 1 0 399.429 -1.189 20 5 GABDRO C[NH2+][C@@H](C)CNC(=O)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000419157393 1073971153 /nfs/dbraw/zinc/97/11/53/1073971153.db2.gz WMQVHZSPJANRSH-JTQLQIEISA-N 1 0 387.418 -1.287 20 5 GABDRO C[NH2+][C@H](C)CNC(=O)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000419157402 1073971101 /nfs/dbraw/zinc/97/11/01/1073971101.db2.gz WMQVHZSPJANRSH-SNVBAGLBSA-N 1 0 387.418 -1.287 20 5 GABDRO [NH3+][C@@H]1CCCN(C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000419157824 1073971077 /nfs/dbraw/zinc/97/10/77/1073971077.db2.gz WSFIKDLKDJODMW-LLVKDONJSA-N 1 0 399.429 -1.061 20 5 GABDRO [NH3+][C@H]1CCCN(C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1 ZINC000419157832 1073971279 /nfs/dbraw/zinc/97/12/79/1073971279.db2.gz WSFIKDLKDJODMW-NSHDSACASA-N 1 0 399.429 -1.061 20 5 GABDRO [NH3+]C[C@H]1CCCN1C(=O)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000419157895 1073971301 /nfs/dbraw/zinc/97/13/01/1073971301.db2.gz WZOSYPFZCSYABX-GFCCVEGCSA-N 1 0 399.429 -1.061 20 5 GABDRO [NH3+]C[C@@H]1CCCN1C(=O)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000419157896 1073971144 /nfs/dbraw/zinc/97/11/44/1073971144.db2.gz WZOSYPFZCSYABX-LBPRGKRZSA-N 1 0 399.429 -1.061 20 5 GABDRO C[C@@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC[NH2+]1 ZINC000419158095 1073971190 /nfs/dbraw/zinc/97/11/90/1073971190.db2.gz XLQQLQLTKQVMFW-LLVKDONJSA-N 1 0 399.429 -1.190 20 5 GABDRO C[C@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC[NH2+]1 ZINC000419158096 1073971267 /nfs/dbraw/zinc/97/12/67/1073971267.db2.gz XLQQLQLTKQVMFW-NSHDSACASA-N 1 0 399.429 -1.190 20 5 GABDRO C[C@@H]1C[NH2+]CCN1C(=O)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000419166191 1073971730 /nfs/dbraw/zinc/97/17/30/1073971730.db2.gz HDKBSIDDMZCCIF-LLVKDONJSA-N 1 0 399.429 -1.190 20 5 GABDRO C[C@H]1C[NH2+]CCN1C(=O)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000419166192 1073971769 /nfs/dbraw/zinc/97/17/69/1073971769.db2.gz HDKBSIDDMZCCIF-NSHDSACASA-N 1 0 399.429 -1.190 20 5 GABDRO C[C@@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC[NH2+]1 ZINC000419166216 1073971884 /nfs/dbraw/zinc/97/18/84/1073971884.db2.gz HHVKFLTXKDGFOS-LLVKDONJSA-N 1 0 399.429 -1.190 20 5 GABDRO C[C@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)CC[NH2+]1 ZINC000419166217 1073971967 /nfs/dbraw/zinc/97/19/67/1073971967.db2.gz HHVKFLTXKDGFOS-NSHDSACASA-N 1 0 399.429 -1.190 20 5 GABDRO O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC[C@H]1CCC[NH2+]1 ZINC000419167863 1073973508 /nfs/dbraw/zinc/97/35/08/1073973508.db2.gz JOFJNOLNDCLDKT-LLVKDONJSA-N 1 0 399.429 -1.143 20 5 GABDRO O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC[C@@H]1CCC[NH2+]1 ZINC000419167864 1073973686 /nfs/dbraw/zinc/97/36/86/1073973686.db2.gz JOFJNOLNDCLDKT-NSHDSACASA-N 1 0 399.429 -1.143 20 5 GABDRO [NH3+]C[C@H]1CCCN1C(=O)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000419168479 1073972496 /nfs/dbraw/zinc/97/24/96/1073972496.db2.gz KPGFHAPYSADITR-GFCCVEGCSA-N 1 0 399.429 -1.061 20 5 GABDRO [NH3+]C[C@@H]1CCCN1C(=O)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000419168480 1073972456 /nfs/dbraw/zinc/97/24/56/1073972456.db2.gz KPGFHAPYSADITR-LBPRGKRZSA-N 1 0 399.429 -1.061 20 5 GABDRO C[NH2+]CCCNC(=O)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000419169179 1073972488 /nfs/dbraw/zinc/97/24/88/1073972488.db2.gz LWNAQSGMGGZCQZ-UHFFFAOYSA-N 1 0 387.418 -1.285 20 5 GABDRO C[C@@H](C[NH3+])N(C)C(=O)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000419170203 1073972448 /nfs/dbraw/zinc/97/24/48/1073972448.db2.gz NLYOCSCYDZOSEG-JTQLQIEISA-N 1 0 387.418 -1.205 20 5 GABDRO C[C@H](C[NH3+])N(C)C(=O)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000419170205 1073972412 /nfs/dbraw/zinc/97/24/12/1073972412.db2.gz NLYOCSCYDZOSEG-SNVBAGLBSA-N 1 0 387.418 -1.205 20 5 GABDRO [NH3+][C@@H]1CCCN(C(=O)C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000419172113 1073972518 /nfs/dbraw/zinc/97/25/18/1073972518.db2.gz QNYRJPOQQMIUGO-LLVKDONJSA-N 1 0 399.429 -1.061 20 5 GABDRO [NH3+][C@H]1CCCN(C(=O)C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000419172116 1073972996 /nfs/dbraw/zinc/97/29/96/1073972996.db2.gz QNYRJPOQQMIUGO-NSHDSACASA-N 1 0 399.429 -1.061 20 5 GABDRO O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CC[NH2+]CC1 ZINC000419173202 1073973161 /nfs/dbraw/zinc/97/31/61/1073973161.db2.gz SGWJAGRQLUGASE-UHFFFAOYSA-N 1 0 385.402 -1.579 20 5 GABDRO C[C@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C[C@@H]1[NH3+] ZINC000419173736 1073973097 /nfs/dbraw/zinc/97/30/97/1073973097.db2.gz UCZLIVBTTUKANF-GWCFXTLKSA-N 1 0 399.429 -1.205 20 5 GABDRO C[C@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C[C@H]1[NH3+] ZINC000419173737 1073973005 /nfs/dbraw/zinc/97/30/05/1073973005.db2.gz UCZLIVBTTUKANF-GXFFZTMASA-N 1 0 399.429 -1.205 20 5 GABDRO C[C@@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C[C@@H]1[NH3+] ZINC000419173738 1073973044 /nfs/dbraw/zinc/97/30/44/1073973044.db2.gz UCZLIVBTTUKANF-MFKMUULPSA-N 1 0 399.429 -1.205 20 5 GABDRO C[C@@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C[C@H]1[NH3+] ZINC000419173739 1073973179 /nfs/dbraw/zinc/97/31/79/1073973179.db2.gz UCZLIVBTTUKANF-ZWNOBZJWSA-N 1 0 399.429 -1.205 20 5 GABDRO O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@@H]1CCC[NH2+]C1 ZINC000419173742 1073973136 /nfs/dbraw/zinc/97/31/36/1073973136.db2.gz UEUXOELEIIDLCZ-LLVKDONJSA-N 1 0 399.429 -1.143 20 5 GABDRO O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H]1CCC[NH2+]C1 ZINC000419173743 1073972985 /nfs/dbraw/zinc/97/29/85/1073972985.db2.gz UEUXOELEIIDLCZ-NSHDSACASA-N 1 0 399.429 -1.143 20 5 GABDRO C[NH2+][C@@H]1CCN(C(=O)C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000419174240 1073973118 /nfs/dbraw/zinc/97/31/18/1073973118.db2.gz VBJLSJVJQZOUQB-LLVKDONJSA-N 1 0 399.429 -1.190 20 5 GABDRO C[NH2+][C@H]1CCN(C(=O)C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)C1 ZINC000419174245 1073973131 /nfs/dbraw/zinc/97/31/31/1073973131.db2.gz VBJLSJVJQZOUQB-NSHDSACASA-N 1 0 399.429 -1.190 20 5 GABDRO O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1CCC[NH2+]CC1 ZINC000419174373 1073973073 /nfs/dbraw/zinc/97/30/73/1073973073.db2.gz VLVSLUWGKGQKHP-UHFFFAOYSA-N 1 0 399.429 -1.189 20 5 GABDRO CC[NH2+]CCNC(=O)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000419175794 1073973058 /nfs/dbraw/zinc/97/30/58/1073973058.db2.gz YFGMJZOJBDJPMZ-UHFFFAOYSA-N 1 0 387.418 -1.285 20 5 GABDRO C[NH2+][C@@H](C)CNC(=O)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000419176704 1073973548 /nfs/dbraw/zinc/97/35/48/1073973548.db2.gz ZQSLURQIQVRPDG-JTQLQIEISA-N 1 0 387.418 -1.287 20 5 GABDRO C[NH2+][C@H](C)CNC(=O)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000419176705 1073973643 /nfs/dbraw/zinc/97/36/43/1073973643.db2.gz ZQSLURQIQVRPDG-SNVBAGLBSA-N 1 0 387.418 -1.287 20 5 GABDRO [NH3+][C@@H]1CCCN(C(=O)C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000419342629 1073990438 /nfs/dbraw/zinc/99/04/38/1073990438.db2.gz BCUORGJPPUEFKF-LLVKDONJSA-N 1 0 399.429 -1.061 20 5 GABDRO [NH3+][C@H]1CCCN(C(=O)C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000419342630 1073990426 /nfs/dbraw/zinc/99/04/26/1073990426.db2.gz BCUORGJPPUEFKF-NSHDSACASA-N 1 0 399.429 -1.061 20 5 GABDRO CC[NH2+]CCNC(=O)C(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000419344794 1073990395 /nfs/dbraw/zinc/99/03/95/1073990395.db2.gz GGDCJNKFQXXCSR-UHFFFAOYSA-N 1 0 387.418 -1.285 20 5 GABDRO C[NH2+][C@@H]1CCN(C(=O)C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000419347271 1073991050 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/nfs/dbraw/zinc/99/16/63/1073991663.db2.gz NSWYBGKQPKUJLZ-NSHDSACASA-N 1 0 399.429 -1.143 20 5 GABDRO C[C@@H](C[NH3+])N(C)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000419351105 1073991690 /nfs/dbraw/zinc/99/16/90/1073991690.db2.gz OJNPXILHDZJMFD-JTQLQIEISA-N 1 0 387.418 -1.205 20 5 GABDRO C[C@H](C[NH3+])N(C)C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000419351106 1073991650 /nfs/dbraw/zinc/99/16/50/1073991650.db2.gz OJNPXILHDZJMFD-SNVBAGLBSA-N 1 0 387.418 -1.205 20 5 GABDRO C[C@@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1[NH3+] ZINC000419351653 1073991613 /nfs/dbraw/zinc/99/16/13/1073991613.db2.gz OUQVSVVSMNEGQF-GHMZBOCLSA-N 1 0 399.429 -1.205 20 5 GABDRO C[C@@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@@H]1[NH3+] ZINC000419351654 1073991584 /nfs/dbraw/zinc/99/15/84/1073991584.db2.gz OUQVSVVSMNEGQF-MNOVXSKESA-N 1 0 399.429 -1.205 20 5 GABDRO C[C@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@@H]1[NH3+] ZINC000419351655 1073991661 /nfs/dbraw/zinc/99/16/61/1073991661.db2.gz OUQVSVVSMNEGQF-QWRGUYRKSA-N 1 0 399.429 -1.205 20 5 GABDRO C[C@H]1CN(C(=O)C(=O)NCCNS(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1[NH3+] ZINC000419351656 1073991676 /nfs/dbraw/zinc/99/16/76/1073991676.db2.gz OUQVSVVSMNEGQF-WDEREUQCSA-N 1 0 399.429 -1.205 20 5 GABDRO O=C(NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N1CCC[NH2+]CC1 ZINC000419351751 1073991680 /nfs/dbraw/zinc/99/16/80/1073991680.db2.gz PADODAMAAABDHR-UHFFFAOYSA-N 1 0 399.429 -1.189 20 5 GABDRO C[NH2+][C@@H](C)CNC(=O)C(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000419352351 1073991635 /nfs/dbraw/zinc/99/16/35/1073991635.db2.gz PHNAFCGIHBBTPO-JTQLQIEISA-N 1 0 387.418 -1.287 20 5 GABDRO C[NH2+][C@H](C)CNC(=O)C(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000419352352 1073991671 /nfs/dbraw/zinc/99/16/71/1073991671.db2.gz PHNAFCGIHBBTPO-SNVBAGLBSA-N 1 0 387.418 -1.287 20 5 GABDRO O=C(NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N[C@@H]1CCC[NH2+]C1 ZINC000419356251 1073992146 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OQFGMEZPZJXIMF-UHFFFAOYSA-N 1 0 385.402 -1.497 20 5 GABDRO [NH3+]CCNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000419841435 1074010895 /nfs/dbraw/zinc/01/08/95/1074010895.db2.gz UKOUTLFCLDTIJS-UHFFFAOYSA-N 1 0 385.402 -1.497 20 5 GABDRO [NH3+]CCCNC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000419843649 1074011007 /nfs/dbraw/zinc/01/10/07/1074011007.db2.gz XXZAZSZBRVQOCL-UHFFFAOYSA-N 1 0 399.429 -1.107 20 5 GABDRO O=C(NCCN1CC[NH2+]CC1)C(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000419873803 1074012307 /nfs/dbraw/zinc/01/23/07/1074012307.db2.gz RZDVFSRWKRCUHK-UHFFFAOYSA-N 1 0 391.432 -1.340 20 5 GABDRO C[NH2+]CCNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000419897107 1074013413 /nfs/dbraw/zinc/01/34/13/1074013413.db2.gz NYCATSUAEHJFFH-UHFFFAOYSA-N 1 0 399.429 -1.237 20 5 GABDRO C[NH2+]CCNC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000419899471 1074013331 /nfs/dbraw/zinc/01/33/31/1074013331.db2.gz QYLGPLSLXOIHSN-UHFFFAOYSA-N 1 0 399.429 -1.237 20 5 GABDRO C[NH2+]CCNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000419901818 1074013424 /nfs/dbraw/zinc/01/34/24/1074013424.db2.gz VBNAERQZANKKRE-UHFFFAOYSA-N 1 0 399.429 -1.237 20 5 GABDRO C[C@H](C[NH3+])NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000420020639 1074016137 /nfs/dbraw/zinc/01/61/37/1074016137.db2.gz GCUDBIMDXIBYBX-LLVKDONJSA-N 1 0 399.429 -1.109 20 5 GABDRO C[C@@H](C[NH3+])NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000420020642 1074016108 /nfs/dbraw/zinc/01/61/08/1074016108.db2.gz GCUDBIMDXIBYBX-NSHDSACASA-N 1 0 399.429 -1.109 20 5 GABDRO C[C@H](C[NH3+])NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000420026432 1074016335 /nfs/dbraw/zinc/01/63/35/1074016335.db2.gz JIMGVKDAGHJNQJ-LLVKDONJSA-N 1 0 399.429 -1.109 20 5 GABDRO C[C@@H](C[NH3+])NC(=O)C(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000420026434 1074016186 /nfs/dbraw/zinc/01/61/86/1074016186.db2.gz JIMGVKDAGHJNQJ-NSHDSACASA-N 1 0 399.429 -1.109 20 5 GABDRO C[C@H](C[NH3+])NC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000420035444 1074016786 /nfs/dbraw/zinc/01/67/86/1074016786.db2.gz YRLQILAZPJDSQP-LLVKDONJSA-N 1 0 399.429 -1.109 20 5 GABDRO C[C@@H](C[NH3+])NC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000420035446 1074016503 /nfs/dbraw/zinc/01/65/03/1074016503.db2.gz YRLQILAZPJDSQP-NSHDSACASA-N 1 0 399.429 -1.109 20 5 GABDRO COCC[NH2+]CCNC(=O)C(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000420179749 1074020738 /nfs/dbraw/zinc/02/07/38/1074020738.db2.gz FYFSXGRZOKVGBZ-UHFFFAOYSA-N 1 0 380.405 -1.009 20 5 GABDRO CN(CC[NH3+])C(=O)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000422986447 1074043646 /nfs/dbraw/zinc/04/36/46/1074043646.db2.gz GVJACNFIAFJIBR-UHFFFAOYSA-N 1 0 399.429 -1.155 20 5 GABDRO CN(CC[NH3+])C(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000422988481 1074043669 /nfs/dbraw/zinc/04/36/69/1074043669.db2.gz KQICXLZFZZXROK-UHFFFAOYSA-N 1 0 399.429 -1.155 20 5 GABDRO CN(CC[NH3+])C(=O)C(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000422992006 1074043613 /nfs/dbraw/zinc/04/36/13/1074043613.db2.gz PKQGFZGPXSSWNO-UHFFFAOYSA-N 1 0 399.429 -1.155 20 5 GABDRO [NH3+]CC(=O)NCC(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000470471969 1074657130 /nfs/dbraw/zinc/65/71/30/1074657130.db2.gz BVIOQZBNXKFUTC-UHFFFAOYSA-N 1 0 385.402 -1.497 20 5 GABDRO O=C(CNC(=O)C(=O)NCCOc1ccc([N+](=O)[O-])cc1)N1CC[NH2+]CC1 ZINC000516750713 1074103394 /nfs/dbraw/zinc/10/33/94/1074103394.db2.gz HKYWMPCLTIZHCH-UHFFFAOYSA-N 1 0 379.373 -1.362 20 5 GABDRO O=C(CNC(=O)[C@H]1CCC[NH2+]1)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000521998515 1074206584 /nfs/dbraw/zinc/20/65/84/1074206584.db2.gz XMXMRUWDVHFETL-CYBMUJFWSA-N 1 0 399.429 -1.143 20 5 GABDRO O=C(CNC(=O)[C@@H]1CCC[NH2+]1)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000521998520 1074206640 /nfs/dbraw/zinc/20/66/40/1074206640.db2.gz XMXMRUWDVHFETL-ZDUSSCGKSA-N 1 0 399.429 -1.143 20 5 GABDRO O=c1ccc([N+](=O)[O-])cn1CC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000534912713 1074588055 /nfs/dbraw/zinc/58/80/55/1074588055.db2.gz KIELCWBSDZHGGL-KBPBESRZSA-N 1 0 386.430 -1.156 20 5 GABDRO O=c1ccc([N+](=O)[O-])cn1CC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000534912714 1074588318 /nfs/dbraw/zinc/58/83/18/1074588318.db2.gz KIELCWBSDZHGGL-KGLIPLIRSA-N 1 0 386.430 -1.156 20 5 GABDRO O=c1ccc([N+](=O)[O-])cn1CC[NH2+][C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000534912715 1074588303 /nfs/dbraw/zinc/58/83/03/1074588303.db2.gz KIELCWBSDZHGGL-UONOGXRCSA-N 1 0 386.430 -1.156 20 5 GABDRO O=c1ccc([N+](=O)[O-])cn1CC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000534912716 1074588027 /nfs/dbraw/zinc/58/80/27/1074588027.db2.gz KIELCWBSDZHGGL-ZIAGYGMSSA-N 1 0 386.430 -1.156 20 5 GABDRO O=C(CN1C(=O)COc2ccc([N+](=O)[O-])cc21)NCC(=O)N1CC[NH2+]CC1 ZINC000559142396 1075701779 /nfs/dbraw/zinc/70/17/79/1075701779.db2.gz IENADZMXOYCMRS-UHFFFAOYSA-N 1 0 377.357 -1.132 20 5 GABDRO O=C(NC1C[NH2+]C1)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000561257052 1075711751 /nfs/dbraw/zinc/71/17/51/1075711751.db2.gz USZCIGYELMBJES-UHFFFAOYSA-N 1 0 397.413 -1.484 20 5 GABDRO CN1CCN(C(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)[C@@H](C[NH3+])C1 ZINC000564827277 1075728365 /nfs/dbraw/zinc/72/83/65/1075728365.db2.gz UHFBEHWBJMOMJK-AWEZNQCLSA-N 1 0 391.432 -1.260 20 5 GABDRO CN1CCN(C(=O)C(=O)N2CCN(c3ccc([N+](=O)[O-])nc3)CC2)[C@H](C[NH3+])C1 ZINC000564827278 1075728244 /nfs/dbraw/zinc/72/82/44/1075728244.db2.gz UHFBEHWBJMOMJK-CQSZACIVSA-N 1 0 391.432 -1.260 20 5 GABDRO CN(CCC[NH3+])C(=O)C(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000565374004 1075730618 /nfs/dbraw/zinc/73/06/18/1075730618.db2.gz VQLABEGSVFZXQC-UHFFFAOYSA-N 1 0 387.418 -1.204 20 5 GABDRO COc1ccc(CNC(=O)C(=O)N2CCN3C(=O)[C@@H]([NH3+])C[C@@H]3C2)cc1[N+](=O)[O-] ZINC000569141034 1073939024 /nfs/dbraw/zinc/93/90/24/1073939024.db2.gz ROJWQHGHLWRAPK-NEPJUHHUSA-N 1 0 391.384 -1.010 20 5 GABDRO COc1ccc(CNC(=O)C(=O)N2CCN3C(=O)[C@H]([NH3+])C[C@H]3C2)cc1[N+](=O)[O-] ZINC000569141035 1075743227 /nfs/dbraw/zinc/74/32/27/1075743227.db2.gz ROJWQHGHLWRAPK-NWDGAFQWSA-N 1 0 391.384 -1.010 20 5 GABDRO COc1ccc(CNC(=O)C(=O)N2CCN3C(=O)[C@@H]([NH3+])C[C@H]3C2)cc1[N+](=O)[O-] ZINC000569141037 1075743188 /nfs/dbraw/zinc/74/31/88/1075743188.db2.gz ROJWQHGHLWRAPK-RYUDHWBXSA-N 1 0 391.384 -1.010 20 5 GABDRO COc1ccc(CNC(=O)C(=O)N2CCN3C(=O)[C@H]([NH3+])C[C@@H]3C2)cc1[N+](=O)[O-] ZINC000569141038 1075743221 /nfs/dbraw/zinc/74/32/21/1075743221.db2.gz ROJWQHGHLWRAPK-VXGBXAGGSA-N 1 0 391.384 -1.010 20 5 GABDRO [NH3+]CCn1cc(C(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)nn1 ZINC000569940826 1073942361 /nfs/dbraw/zinc/94/23/61/1073942361.db2.gz GFYCEEOMPLHHNK-UHFFFAOYSA-N 1 0 383.390 -1.147 20 5 GABDRO CN(CCC[NH3+])C(=O)C(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000570464134 1075746521 /nfs/dbraw/zinc/74/65/21/1075746521.db2.gz LVFGEQJEHZGYMI-UHFFFAOYSA-N 1 0 387.418 -1.204 20 5 GABDRO CN(CC(=O)NCC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000570793207 1075747393 /nfs/dbraw/zinc/74/73/93/1075747393.db2.gz ZARJSFBMERMGPA-UHFFFAOYSA-N 1 0 399.429 -1.237 20 5 GABDRO O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)N[C@H]1CC[NH2+]C1 ZINC000571226462 1074506817 /nfs/dbraw/zinc/50/68/17/1074506817.db2.gz LUJWXNUTIOUHLF-JTQLQIEISA-N 1 0 385.402 -1.533 20 5 GABDRO [NH3+][C@@H]1C[C@H]2CN(C(=O)C(=O)NCCOc3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000571538182 1073947541 /nfs/dbraw/zinc/94/75/41/1073947541.db2.gz PADDEIQWTYNARD-GXTWGEPZSA-N 1 0 391.384 -1.140 20 5 GABDRO [NH3+][C@H]1C[C@H]2CN(C(=O)C(=O)NCCOc3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000571538201 1074507433 /nfs/dbraw/zinc/50/74/33/1074507433.db2.gz PADDEIQWTYNARD-JSGCOSHPSA-N 1 0 391.384 -1.140 20 5 GABDRO [NH3+][C@H]1C[C@@H]2CN(C(=O)C(=O)NCCOc3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000571538204 1074507368 /nfs/dbraw/zinc/50/73/68/1074507368.db2.gz PADDEIQWTYNARD-OCCSQVGLSA-N 1 0 391.384 -1.140 20 5 GABDRO [NH3+][C@@H]1C[C@@H]2CN(C(=O)C(=O)NCCOc3ccc([N+](=O)[O-])cc3)CCN2C1=O ZINC000571538206 1074507233 /nfs/dbraw/zinc/50/72/33/1074507233.db2.gz PADDEIQWTYNARD-TZMCWYRMSA-N 1 0 391.384 -1.140 20 5 GABDRO O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]1CC[NH2+]C1 ZINC000571941428 1074510440 /nfs/dbraw/zinc/51/04/40/1074510440.db2.gz LOVLNKNBATVGPD-JTQLQIEISA-N 1 0 385.402 -1.533 20 5 GABDRO COc1ccc([N+](=O)[O-])cc1CNC(=O)C(=O)N1CCN2C(=O)[C@H]([NH3+])C[C@@H]2C1 ZINC000572060326 1073949342 /nfs/dbraw/zinc/94/93/42/1073949342.db2.gz OMPWDUSCQOUEFS-CHWSQXEVSA-N 1 0 391.384 -1.010 20 5 GABDRO COc1ccc([N+](=O)[O-])cc1CNC(=O)C(=O)N1CCN2C(=O)[C@@H]([NH3+])C[C@@H]2C1 ZINC000572060327 1074510921 /nfs/dbraw/zinc/51/09/21/1074510921.db2.gz OMPWDUSCQOUEFS-OLZOCXBDSA-N 1 0 391.384 -1.010 20 5 GABDRO COc1ccc([N+](=O)[O-])cc1CNC(=O)C(=O)N1CCN2C(=O)[C@H]([NH3+])C[C@H]2C1 ZINC000572060328 1074511056 /nfs/dbraw/zinc/51/10/56/1074511056.db2.gz OMPWDUSCQOUEFS-QWHCGFSZSA-N 1 0 391.384 -1.010 20 5 GABDRO COc1ccc([N+](=O)[O-])cc1CNC(=O)C(=O)N1CCN2C(=O)[C@@H]([NH3+])C[C@H]2C1 ZINC000572060329 1074511121 /nfs/dbraw/zinc/51/11/21/1074511121.db2.gz OMPWDUSCQOUEFS-STQMWFEESA-N 1 0 391.384 -1.010 20 5 GABDRO O=C(CNC(=O)[C@H]1CCC[NH2+]1)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000573320633 1074520168 /nfs/dbraw/zinc/52/01/68/1074520168.db2.gz BMQSINDNQYVSOW-LLVKDONJSA-N 1 0 399.429 -1.143 20 5 GABDRO O=C(CNC(=O)[C@@H]1CCC[NH2+]1)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000573320634 1074520143 /nfs/dbraw/zinc/52/01/43/1074520143.db2.gz BMQSINDNQYVSOW-NSHDSACASA-N 1 0 399.429 -1.143 20 5 GABDRO Cc1c(C(=O)NCC(=O)N2CC[NH2+]CC2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000574916922 1074539503 /nfs/dbraw/zinc/53/95/03/1074539503.db2.gz LOIQNGMVXZWJGA-UHFFFAOYSA-N 1 0 385.402 -1.288 20 5 GABDRO O=C(CNS(=O)(=O)c1ccccc1[N+](=O)[O-])NCC(=O)N1CC[NH2+]CC1 ZINC000575988486 1075756029 /nfs/dbraw/zinc/75/60/29/1075756029.db2.gz MZGKGBAYYHIZQC-UHFFFAOYSA-N 1 0 385.402 -1.579 20 5 GABDRO O=C(NCCN1CC[NH2+]CC1)C(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000576332398 1075757290 /nfs/dbraw/zinc/75/72/90/1075757290.db2.gz UVLQJYPAHBTWCY-UHFFFAOYSA-N 1 0 391.432 -1.340 20 5 GABDRO O=C(NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)N[C@H]1CC[NH2+]C1 ZINC000577651764 1075762357 /nfs/dbraw/zinc/76/23/57/1075762357.db2.gz PXFFNBIGTXPJPY-JTQLQIEISA-N 1 0 385.402 -1.533 20 5 GABDRO O=C(CNC(=O)C(=O)N1CC(Oc2ccc([N+](=O)[O-])cc2)C1)N1CC[NH2+]CC1 ZINC000577714258 1075762769 /nfs/dbraw/zinc/76/27/69/1075762769.db2.gz FOSMCNAGWJQJEB-UHFFFAOYSA-N 1 0 391.384 -1.268 20 5 GABDRO [NH3+][C@@H]1C[C@@H]2CN(C(=O)CNS(=O)(=O)c3ccccc3[N+](=O)[O-])CCN2C1=O ZINC000577769724 1075763137 /nfs/dbraw/zinc/76/31/37/1075763137.db2.gz UOOKKASXIYHAHO-GHMZBOCLSA-N 1 0 397.413 -1.357 20 5 GABDRO [NH3+][C@H]1C[C@@H]2CN(C(=O)CNS(=O)(=O)c3ccccc3[N+](=O)[O-])CCN2C1=O ZINC000577769725 1075763143 /nfs/dbraw/zinc/76/31/43/1075763143.db2.gz UOOKKASXIYHAHO-MNOVXSKESA-N 1 0 397.413 -1.357 20 5 GABDRO [NH3+][C@H]1C[C@H]2CN(C(=O)CNS(=O)(=O)c3ccccc3[N+](=O)[O-])CCN2C1=O ZINC000577769726 1075763122 /nfs/dbraw/zinc/76/31/22/1075763122.db2.gz UOOKKASXIYHAHO-QWRGUYRKSA-N 1 0 397.413 -1.357 20 5 GABDRO [NH3+][C@@H]1C[C@H]2CN(C(=O)CNS(=O)(=O)c3ccccc3[N+](=O)[O-])CCN2C1=O ZINC000577769727 1075763116 /nfs/dbraw/zinc/76/31/16/1075763116.db2.gz UOOKKASXIYHAHO-WDEREUQCSA-N 1 0 397.413 -1.357 20 5 GABDRO O=C(NC1C[NH2+]C1)C(=O)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000578055259 1075763891 /nfs/dbraw/zinc/76/38/91/1075763891.db2.gz SJNQSJJCUCEOMZ-UHFFFAOYSA-N 1 0 397.413 -1.484 20 5 GABDRO O=C(CNC(=O)NCc1ccc([N+](=O)[O-])cc1)NCC(=O)N1CC[NH2+]CC1 ZINC000579952897 1073754758 /nfs/dbraw/zinc/75/47/58/1073754758.db2.gz UKRKUQNYGMKHQZ-UHFFFAOYSA-N 1 0 378.389 -1.058 20 5 GABDRO CN(CCC[NH3+])C(=O)C(=O)NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000580467529 1073760194 /nfs/dbraw/zinc/76/01/94/1073760194.db2.gz ZSIHNUNYSFDPAC-UHFFFAOYSA-N 1 0 387.418 -1.204 20 5 GABDRO O=C(NC1C[NH2+]C1)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000581478949 1073764039 /nfs/dbraw/zinc/76/40/39/1073764039.db2.gz DYWWFZDLFWKCOL-UHFFFAOYSA-N 1 0 397.413 -1.484 20 5 GABDRO Cc1c(C(=O)N2CCN3C(=O)[C@H]([NH3+])C[C@@H]3C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000581559064 1073764121 /nfs/dbraw/zinc/76/41/21/1073764121.db2.gz LOWKLIADPHUSAK-BXKDBHETSA-N 1 0 397.413 -1.065 20 5 GABDRO Cc1c(C(=O)N2CCN3C(=O)[C@@H]([NH3+])C[C@H]3C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000581559065 1073763907 /nfs/dbraw/zinc/76/39/07/1073763907.db2.gz LOWKLIADPHUSAK-CABZTGNLSA-N 1 0 397.413 -1.065 20 5 GABDRO Cc1c(C(=O)N2CCN3C(=O)[C@H]([NH3+])C[C@H]3C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000581559066 1073763816 /nfs/dbraw/zinc/76/38/16/1073763816.db2.gz LOWKLIADPHUSAK-JOYOIKCWSA-N 1 0 397.413 -1.065 20 5 GABDRO Cc1c(C(=O)N2CCN3C(=O)[C@@H]([NH3+])C[C@@H]3C2)cc(S(N)(=O)=O)cc1[N+](=O)[O-] ZINC000581559067 1073764138 /nfs/dbraw/zinc/76/41/38/1073764138.db2.gz LOWKLIADPHUSAK-SKDRFNHKSA-N 1 0 397.413 -1.065 20 5 GABDRO CS(=O)(=O)c1ccc(N2CCN(C(=O)CNC(=O)C[NH3+])CC2)c([N+](=O)[O-])c1 ZINC000582352271 1073592642 /nfs/dbraw/zinc/59/26/42/1073592642.db2.gz UBGZNBMPJZSAQH-UHFFFAOYSA-N 1 0 399.429 -1.278 20 5 GABDRO [NH3+]CCn1cc(C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)nn1 ZINC000582677113 1073771992 /nfs/dbraw/zinc/77/19/92/1073771992.db2.gz NRRYUDUWSLSSEV-UHFFFAOYSA-N 1 0 383.390 -1.147 20 5 GABDRO O=C(CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)NCC(=O)N1CC[NH2+]CC1 ZINC000583871038 1073632054 /nfs/dbraw/zinc/63/20/54/1073632054.db2.gz GUMRMIJNZQUXIJ-UHFFFAOYSA-N 1 0 399.429 -1.189 20 5 GABDRO CN(C)S(=O)(=O)N1CCC[N@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000584809081 530092068 /nfs/dbraw/zinc/09/20/68/530092068.db2.gz CJLRZCMLDAZRNV-CYBMUJFWSA-N 1 0 376.439 -1.034 20 5 GABDRO CN(C)S(=O)(=O)N1CCC[N@H+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000584809088 530091808 /nfs/dbraw/zinc/09/18/08/530091808.db2.gz CJLRZCMLDAZRNV-ZDUSSCGKSA-N 1 0 376.439 -1.034 20 5 GABDRO C[C@@H]([NH3+])CNC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000591418861 1074519824 /nfs/dbraw/zinc/51/98/24/1074519824.db2.gz NKCFJMGCEPZURN-LLVKDONJSA-N 1 0 399.429 -1.109 20 5 GABDRO C[C@H]([NH3+])CNC(=O)C(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000591418868 1074519931 /nfs/dbraw/zinc/51/99/31/1074519931.db2.gz NKCFJMGCEPZURN-NSHDSACASA-N 1 0 399.429 -1.109 20 5 GABDRO C[C@@H]([NH3+])CNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000591419449 1074519876 /nfs/dbraw/zinc/51/98/76/1074519876.db2.gz ZDRCFVRLJNYWHR-LLVKDONJSA-N 1 0 399.429 -1.109 20 5 GABDRO C[C@H]([NH3+])CNC(=O)C(=O)N1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000591419450 1074519661 /nfs/dbraw/zinc/51/96/61/1074519661.db2.gz ZDRCFVRLJNYWHR-NSHDSACASA-N 1 0 399.429 -1.109 20 5 GABDRO COCC[NH2+]CCNC(=O)C(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000591424762 1074519741 /nfs/dbraw/zinc/51/97/41/1074519741.db2.gz XAGARQYCOHHHEI-UHFFFAOYSA-N 1 0 380.405 -1.009 20 5 GABDRO CN1CCN(C(=O)C(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)[C@H](C[NH3+])C1 ZINC000591582765 1074520850 /nfs/dbraw/zinc/52/08/50/1074520850.db2.gz ZBFITUUYWBJWNX-CYBMUJFWSA-N 1 0 391.432 -1.260 20 5 GABDRO CN1CCN(C(=O)C(=O)N2CCN(c3ncccc3[N+](=O)[O-])CC2)[C@@H](C[NH3+])C1 ZINC000591582767 1074520984 /nfs/dbraw/zinc/52/09/84/1074520984.db2.gz ZBFITUUYWBJWNX-ZDUSSCGKSA-N 1 0 391.432 -1.260 20 5 GABDRO CS(=O)(=O)N1CCN(CC[NH2+]C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000591729192 530132720 /nfs/dbraw/zinc/13/27/20/530132720.db2.gz IQHJNKKUPVYAQE-CYBMUJFWSA-N 1 0 376.439 -1.681 20 5 GABDRO CS(=O)(=O)N1CCN(CC[NH2+]C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1 ZINC000591729193 530132497 /nfs/dbraw/zinc/13/24/97/530132497.db2.gz IQHJNKKUPVYAQE-ZDUSSCGKSA-N 1 0 376.439 -1.681 20 5 GABDRO O=C(CNC(=O)[C@H]1CCC[NH2+]1)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000592054926 1074524582 /nfs/dbraw/zinc/52/45/82/1074524582.db2.gz DOJUTMNNLCSEBT-CYBMUJFWSA-N 1 0 399.429 -1.143 20 5 GABDRO O=C(CNC(=O)[C@@H]1CCC[NH2+]1)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000592054927 1074524648 /nfs/dbraw/zinc/52/46/48/1074524648.db2.gz DOJUTMNNLCSEBT-ZDUSSCGKSA-N 1 0 399.429 -1.143 20 5 GABDRO O=C(CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)NCC(=O)N1CC[NH2+]CC1 ZINC000592463974 1074532173 /nfs/dbraw/zinc/53/21/73/1074532173.db2.gz KUCHHHPNSAXNPA-UHFFFAOYSA-N 1 0 399.429 -1.189 20 5 GABDRO CN(CC(=O)N1CC[NH2+]CC1)C(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000592464505 1074528182 /nfs/dbraw/zinc/52/81/82/1074528182.db2.gz SWPJTMQDJIEADN-UHFFFAOYSA-N 1 0 399.429 -1.237 20 5 GABDRO CS(=O)(=O)c1ccc(N2CCN(C(=O)C3(O)C[NH2+]C3)CC2)c([N+](=O)[O-])c1 ZINC000595922937 1074546650 /nfs/dbraw/zinc/54/66/50/1074546650.db2.gz MPXKTYCCZKJFKP-UHFFFAOYSA-N 1 0 384.414 -1.019 20 5 GABDRO Cn1cc([N+](=O)[O-])c(S(=O)(=O)N2CCN(C(=O)N3CC[NH2+]CC3)CC2)n1 ZINC000599107814 1074572379 /nfs/dbraw/zinc/57/23/79/1074572379.db2.gz VVKRRBCXIWDWME-UHFFFAOYSA-N 1 0 387.422 -1.340 20 5 GABDRO O=C(NC[C@@H]1COCC[NH2+]1)C(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000599961652 1074578444 /nfs/dbraw/zinc/57/84/44/1074578444.db2.gz IHSRGGGNYDHGDX-GFCCVEGCSA-N 1 0 378.389 -1.257 20 5 GABDRO O=C(NC[C@H]1COCC[NH2+]1)C(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000599961656 1074578521 /nfs/dbraw/zinc/57/85/21/1074578521.db2.gz IHSRGGGNYDHGDX-LBPRGKRZSA-N 1 0 378.389 -1.257 20 5 GABDRO O=C(NC[C@@H]1COCC[NH2+]1)C(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000599961904 1074578462 /nfs/dbraw/zinc/57/84/62/1074578462.db2.gz IMDVFIBNMTZUGW-GFCCVEGCSA-N 1 0 378.389 -1.257 20 5 GABDRO O=C(NC[C@H]1COCC[NH2+]1)C(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000599961905 1074578548 /nfs/dbraw/zinc/57/85/48/1074578548.db2.gz IMDVFIBNMTZUGW-LBPRGKRZSA-N 1 0 378.389 -1.257 20 5 GABDRO C[NH2+]CCOCCNC(=O)C(=O)N1CCN(c2ncccc2[N+](=O)[O-])CC1 ZINC000599964003 1074577403 /nfs/dbraw/zinc/57/74/03/1074577403.db2.gz AQGFODDZTVLAPI-UHFFFAOYSA-N 1 0 380.405 -1.009 20 5 GABDRO C[NH2+]CCOCCNC(=O)C(=O)N1CCN(c2ccc([N+](=O)[O-])nc2)CC1 ZINC000599966561 1074577432 /nfs/dbraw/zinc/57/74/32/1074577432.db2.gz ZAHDZNOBZSRAKY-UHFFFAOYSA-N 1 0 380.405 -1.009 20 5 GABDRO CNC(=O)[C@H](O)CNc1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000808048556 1075030937 /nfs/dbraw/zinc/03/09/37/1075030937.db2.gz YBTBAUKAXHQTGI-CYBMUJFWSA-N 1 0 389.434 -1.047 20 5 GABDRO CNC(=O)[C@@H](O)CNc1ccc(S(=O)(=O)NCC[NH+](C)C)cc1[N+](=O)[O-] ZINC000808048557 1075030896 /nfs/dbraw/zinc/03/08/96/1075030896.db2.gz YBTBAUKAXHQTGI-ZDUSSCGKSA-N 1 0 389.434 -1.047 20 5 GABDRO [NH3+]CCN(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C[C@H](O)CO ZINC000852753472 1075444442 /nfs/dbraw/zinc/44/44/42/1075444442.db2.gz BRRHCORNTRMITG-INIZCTEOSA-N 1 0 381.433 -1.143 20 5 GABDRO [NH3+]CCN(CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1)C[C@@H](O)CO ZINC000852753475 1075444464 /nfs/dbraw/zinc/44/44/64/1075444464.db2.gz BRRHCORNTRMITG-MRXNPFEDSA-N 1 0 381.433 -1.143 20 5 GABDRO O=[N+]([O-])c1cnn(C[C@H](O)C[NH2+][C@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1 ZINC001116351122 1073590014 /nfs/dbraw/zinc/59/00/14/1073590014.db2.gz ZOUZRQVOXJWCIP-HZSPNIEDSA-N 1 0 389.434 -1.760 20 5 GABDRO O=[N+]([O-])c1cnn(C[C@H](O)C[NH2+][C@@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1 ZINC001116351123 1073590190 /nfs/dbraw/zinc/59/01/90/1073590190.db2.gz ZOUZRQVOXJWCIP-MCIONIFRSA-N 1 0 389.434 -1.760 20 5 GABDRO O=[N+]([O-])c1cnn(C[C@H](O)C[NH2+][C@@H]2CS(=O)(=O)C[C@H]2N2CCOCC2)c1 ZINC001116351124 1073590146 /nfs/dbraw/zinc/59/01/46/1073590146.db2.gz ZOUZRQVOXJWCIP-MGPQQGTHSA-N 1 0 389.434 -1.760 20 5 GABDRO O=[N+]([O-])c1cnn(C[C@H](O)C[NH2+][C@H]2CS(=O)(=O)C[C@@H]2N2CCOCC2)c1 ZINC001116351125 1073590246 /nfs/dbraw/zinc/59/02/46/1073590246.db2.gz ZOUZRQVOXJWCIP-RDBSUJKOSA-N 1 0 389.434 -1.760 20 5 GABDRO O=[N+]([O-])c1c(NCCN2CCS(=O)(=O)CC2)ncnc1N1CC[NH2+]CC1 ZINC001160649052 1073977367 /nfs/dbraw/zinc/97/73/67/1073977367.db2.gz GYLOFLCEBOZONU-UHFFFAOYSA-N 1 0 385.450 -1.063 20 5 GABDRO NC(=O)[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1cncn1-c1cc([N+](=O)[O-])cc[n+]1[O-] ZINC001162842518 1074003045 /nfs/dbraw/zinc/00/30/45/1074003045.db2.gz OZRUTGHRHACKMD-STQMWFEESA-N 1 0 389.372 -1.240 20 5 GABDRO CC(=O)N1CC(=O)NC[C@]12CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2 ZINC001166318745 1074005718 /nfs/dbraw/zinc/00/57/18/1074005718.db2.gz PMCKFZAOUQYOBS-INIZCTEOSA-N 1 0 375.389 -1.001 20 5 GABDRO CC(=O)N1CC(=O)NC[C@@]12CCN(c1ncc([N+](=O)[O-])c(C3C[NH2+]C3)n1)C2 ZINC001166318751 1074005709 /nfs/dbraw/zinc/00/57/09/1074005709.db2.gz PMCKFZAOUQYOBS-MRXNPFEDSA-N 1 0 375.389 -1.001 20 5 GABDRO C[NH+](C)CCOc1cc(N[C@H]2[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]2O)ccc1[N+](=O)[O-] ZINC001169975314 1074988901 /nfs/dbraw/zinc/98/89/01/1074988901.db2.gz GZRCVRYHOJKVOF-OXGONZEZSA-N 1 0 387.389 -1.253 20 5 GABDRO C[NH+](C)CCOc1cc(N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2O)ccc1[N+](=O)[O-] ZINC001169975315 1074988966 /nfs/dbraw/zinc/98/89/66/1074988966.db2.gz GZRCVRYHOJKVOF-QCODTGAPSA-N 1 0 387.389 -1.253 20 5 GABDRO COc1ccc(C[C@H](C)[NH2+]CC(=O)NCC(=O)NCC(N)=O)c([N+](=O)[O-])c1 ZINC001170326460 1075017171 /nfs/dbraw/zinc/01/71/71/1075017171.db2.gz JZFSAEIMWXGLKQ-JTQLQIEISA-N 1 0 381.389 -1.158 20 5 GABDRO COc1ccc(C[C@@H](C)[NH2+]CC(=O)NCC(=O)NCC(N)=O)c([N+](=O)[O-])c1 ZINC001170326461 1075016964 /nfs/dbraw/zinc/01/69/64/1075016964.db2.gz JZFSAEIMWXGLKQ-SNVBAGLBSA-N 1 0 381.389 -1.158 20 5 GABDRO COc1ccc([N+](=O)[O-])c(C[C@@H](C)[NH2+]CC(=O)NCC(=O)NCC(N)=O)c1F ZINC001173181688 1075093975 /nfs/dbraw/zinc/09/39/75/1075093975.db2.gz DIAWUCQETQRIMW-SECBINFHSA-N 1 0 399.379 -1.019 20 5 GABDRO COc1ccc([N+](=O)[O-])c(C[C@H](C)[NH2+]CC(=O)NCC(=O)NCC(N)=O)c1F ZINC001173181705 1075093965 /nfs/dbraw/zinc/09/39/65/1075093965.db2.gz DIAWUCQETQRIMW-VIFPVBQESA-N 1 0 399.379 -1.019 20 5 GABDRO NC(=O)C([NH2+]C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1)C(N)=O ZINC001173691258 1075094802 /nfs/dbraw/zinc/09/48/02/1075094802.db2.gz KEGKIGPQLYIJQS-UHFFFAOYSA-N 1 0 385.402 -1.323 20 5 GABDRO NC(=O)CNC(=O)C[NH2+]C1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC001173696052 1075095169 /nfs/dbraw/zinc/09/51/69/1075095169.db2.gz TZXJPZQCTUWWKH-UHFFFAOYSA-N 1 0 399.429 -1.061 20 5 GABDRO O=[N+]([O-])c1ccc(N2CCC([NH2+][C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3O)CC2)cc1 ZINC001254467737 1074142609 /nfs/dbraw/zinc/14/26/09/1074142609.db2.gz FEKAJLBTCIXVIT-HHARLNAUSA-N 1 0 383.401 -1.047 20 5 GABDRO O=[N+]([O-])c1ccc(N2CCC([NH2+][C@H]3[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]3O)CC2)cc1 ZINC001254467742 1074142547 /nfs/dbraw/zinc/14/25/47/1074142547.db2.gz FEKAJLBTCIXVIT-WRQOLXDDSA-N 1 0 383.401 -1.047 20 5 GABDRO NC(=O)CNC(=O)CNC(=O)C[NH2+]C1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC001254472521 1074142581 /nfs/dbraw/zinc/14/25/81/1074142581.db2.gz BEAFDTWYIXDGQN-UHFFFAOYSA-N 1 0 392.416 -1.129 20 5 GABDRO C[C@H](CNC(=O)C(=O)NCCn1cc([N+](=O)[O-])cn1)C[NH+]1CCN(C)CC1 ZINC001321665495 1074491147 /nfs/dbraw/zinc/49/11/47/1074491147.db2.gz WYMBDFVXALBGAE-CYBMUJFWSA-N 1 0 381.437 -1.093 20 5 GABDRO C[C@@H](CNC(=O)C(=O)NCCn1cc([N+](=O)[O-])cn1)C[NH+]1CCN(C)CC1 ZINC001321665500 1074491112 /nfs/dbraw/zinc/49/11/12/1074491112.db2.gz WYMBDFVXALBGAE-ZDUSSCGKSA-N 1 0 381.437 -1.093 20 5 GABDRO C[NH+](C)CCN1CCN(C(=O)C(=O)NCCn2cc([N+](=O)[O-])cn2)CC1=O ZINC001326660862 1074747517 /nfs/dbraw/zinc/74/75/17/1074747517.db2.gz UQIRVLUPCLUPGK-UHFFFAOYSA-N 1 0 381.393 -1.860 20 5 GABDRO O=C(NCCn1cc([N+](=O)[O-])cn1)C(=O)N1CCC([N@@H+]2CC[C@H](O)C2)CC1 ZINC001330577110 1074920167 /nfs/dbraw/zinc/92/01/67/1074920167.db2.gz ICCASDIXHBKYAX-AWEZNQCLSA-N 1 0 380.405 -1.035 20 5 GABDRO O=C(NCCn1cc([N+](=O)[O-])cn1)C(=O)N1CCC([N@@H+]2CC[C@@H](O)C2)CC1 ZINC001330577113 1074920096 /nfs/dbraw/zinc/92/00/96/1074920096.db2.gz ICCASDIXHBKYAX-CQSZACIVSA-N 1 0 380.405 -1.035 20 5 GABDRO