smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc([N+](=O)[O-])ccc1NC(=O)NN1CC[NH+](C)CC1 ZINC000005041926 181195489 /nfs/dbraw/zinc/19/54/89/181195489.db2.gz OTVGINPSDQPZSS-UHFFFAOYSA-N 1 1 309.326 0.887 50 5 DCBAMO C[N@H+]1CCC[C@@]2(CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1 ZINC000356253410 257236319 /nfs/dbraw/zinc/23/63/19/257236319.db2.gz KOMCENDBQBFDQP-CQSZACIVSA-N 1 1 307.354 0.736 50 5 DCBAMO Cc1cccc(N(C)C[C@H](O)C[NH+]2CCN(C)CC2)c1[N+](=O)[O-] ZINC000225505781 416327820 /nfs/dbraw/zinc/32/78/20/416327820.db2.gz DBFMERHUOWXEOJ-AWEZNQCLSA-N 1 1 322.409 0.948 50 5 DCBAMO C[C@@H]1CC[C@@H](C(N)=O)C[N@H+]1Cc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000069929254 396095524 /nfs/dbraw/zinc/09/55/24/396095524.db2.gz LTDVKONBBHGZKG-BXKDBHETSA-N 1 1 320.349 0.780 50 5 DCBAMO CNC(=O)C[NH+]1CCC(NC(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000025232259 415160670 /nfs/dbraw/zinc/16/06/70/415160670.db2.gz CEHPUBULMHSFRS-UHFFFAOYSA-N 1 1 320.349 0.535 50 5 DCBAMO C[NH+]1CCN(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)CC1 ZINC000002114835 415126219 /nfs/dbraw/zinc/12/62/19/415126219.db2.gz KNMVXMGQZHRCKR-UHFFFAOYSA-N 1 1 309.282 0.395 50 5 DCBAMO C[C@@H]1CCC[N@@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)[C@H]1CCO ZINC000585094500 416518651 /nfs/dbraw/zinc/51/86/51/416518651.db2.gz SSTCKZSUPSTXBY-BNOWGMLFSA-N 1 1 312.370 0.635 50 5 DCBAMO Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CC[NH+](C)CC1 ZINC000019288292 182112899 /nfs/dbraw/zinc/11/28/99/182112899.db2.gz DWNQEAXSLZMILH-UHFFFAOYSA-N 1 1 301.734 0.527 50 5 DCBAMO O=C(COc1ccc([N+](=O)[O-])cc1)NCCC[NH+]1CCOCC1 ZINC000020351908 182210566 /nfs/dbraw/zinc/21/05/66/182210566.db2.gz DPOZRWCXJAUZQP-UHFFFAOYSA-N 1 1 323.349 0.812 50 5 DCBAMO O=[N+]([O-])c1ncn(C[C@H](O)C[N@H+]2CCc3ccccc3C2)n1 ZINC000095438921 415558203 /nfs/dbraw/zinc/55/82/03/415558203.db2.gz FPNUAKJWQMDVRW-CYBMUJFWSA-N 1 1 303.322 0.606 50 5 DCBAMO CN1CC[NH+](CC[C@H]2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1 ZINC000020405112 182214902 /nfs/dbraw/zinc/21/49/02/182214902.db2.gz GBOHLOVZXPKZEE-CYBMUJFWSA-N 1 1 320.349 0.932 50 5 DCBAMO C[C@@H]1CCC[N@@H+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)[C@@H]1CCO ZINC000585094502 416519077 /nfs/dbraw/zinc/51/90/77/416519077.db2.gz SSTCKZSUPSTXBY-MRVWCRGKSA-N 1 1 312.370 0.635 50 5 DCBAMO C[NH+](C)C1CN(S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)C1 ZINC000096010036 415572018 /nfs/dbraw/zinc/57/20/18/415572018.db2.gz JKWIVFZKHAXNGF-UHFFFAOYSA-N 1 1 313.379 0.713 50 5 DCBAMO C[C@H]1C[N@H+]2CCC[C@H]2CN1C(=O)CCn1cc([N+](=O)[O-])cn1 ZINC000239539278 534001700 /nfs/dbraw/zinc/00/17/00/534001700.db2.gz AWBRKPZLEWYTQI-RYUDHWBXSA-N 1 1 307.354 0.877 50 5 DCBAMO Cc1cc(OCC(=O)NN2CC[NH+](C)CC2)ccc1[N+](=O)[O-] ZINC000004750017 181147690 /nfs/dbraw/zinc/14/76/90/181147690.db2.gz SGPSICWKPLWBAJ-UHFFFAOYSA-N 1 1 308.338 0.561 50 5 DCBAMO C[N@H+]1CCC[C@@H]1[C@@H]1COCCN1C(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000575788616 417547522 /nfs/dbraw/zinc/54/75/22/417547522.db2.gz RCBNAKKCXPUITB-OLZOCXBDSA-N 1 1 323.353 0.113 50 5 DCBAMO C[NH+]1CCN(c2nc(N)c([N+](=O)[O-])c(N3CCCC3)n2)CC1 ZINC000005032473 277113914 /nfs/dbraw/zinc/11/39/14/277113914.db2.gz KGWDJFVUIYBGHQ-UHFFFAOYSA-N 1 1 307.358 0.319 50 5 DCBAMO C[NH+](C)CCCNC1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21 ZINC000095481799 185373928 /nfs/dbraw/zinc/37/39/28/185373928.db2.gz REHGUCZZENCCSX-UHFFFAOYSA-N 1 1 312.351 0.585 50 5 DCBAMO CN1CC[NH+](CC[C@@H]2Oc3ccc([N+](=O)[O-])cc3NC2=O)CC1 ZINC000004395641 415131055 /nfs/dbraw/zinc/13/10/55/415131055.db2.gz GGMLKVXNCVOXDQ-AWEZNQCLSA-N 1 1 320.349 0.932 50 5 DCBAMO C[NH+]1CCN(c2nc(N3CCCC3)nc(N)c2[N+](=O)[O-])CC1 ZINC000005025362 273900924 /nfs/dbraw/zinc/90/09/24/273900924.db2.gz XHDDJXYCGUSAPL-UHFFFAOYSA-N 1 1 307.358 0.319 50 5 DCBAMO Cn1cnc([N+](=O)[O-])c1N1CCC[C@@H]1C(=O)N1CC[NH+](C)CC1 ZINC000071904122 294459476 /nfs/dbraw/zinc/45/94/76/294459476.db2.gz JHDGFGFOMQYDLP-LLVKDONJSA-N 1 1 322.369 0.071 50 5 DCBAMO C[N@H+]1CC[C@]2(C1)CCCN(C(=O)Cn1cc([N+](=O)[O-])cn1)C2 ZINC000408523125 529810209 /nfs/dbraw/zinc/81/02/09/529810209.db2.gz PCXYKJOVBCJJSA-AWEZNQCLSA-N 1 1 307.354 0.736 50 5 DCBAMO O=[N+]([O-])c1ccccc1CN1CC[NH+](CCOCCO)CC1 ZINC000002875084 395682048 /nfs/dbraw/zinc/68/20/48/395682048.db2.gz TXXYCPCIXXFNPI-UHFFFAOYSA-N 1 1 309.366 0.721 50 5 DCBAMO O=[N+]([O-])c1cnn(C[C@@H](O)C[N@H+](CCO)C2CCCCC2)c1 ZINC000084335604 545701063 /nfs/dbraw/zinc/70/10/63/545701063.db2.gz WSLHJEOSTTWBEO-AWEZNQCLSA-N 1 1 312.370 0.779 50 5 DCBAMO NC(=O)c1ccc(NCCC[NH+]2CCOCC2)c([N+](=O)[O-])c1 ZINC000019867937 182158442 /nfs/dbraw/zinc/15/84/42/182158442.db2.gz OXHTUGYXHLRGMN-UHFFFAOYSA-N 1 1 308.338 0.828 50 5 DCBAMO C[NH+]1CCN(C(=S)NC(=O)c2cccc([N+](=O)[O-])c2)CC1 ZINC000020064278 182184843 /nfs/dbraw/zinc/18/48/43/182184843.db2.gz ORQPIGKOFBXEBC-UHFFFAOYSA-N 1 1 308.363 0.857 50 5 DCBAMO COc1ccc([N+](=O)[O-])cc1NC(=O)CN1CC[NH+](C)CC1 ZINC000002531724 395681497 /nfs/dbraw/zinc/68/14/97/395681497.db2.gz ZPLMGIBNEORWCR-UHFFFAOYSA-N 1 1 308.338 0.789 50 5 DCBAMO Cn1c[nH+]cc1CCNc1nc2ccccn2c(=O)c1[N+](=O)[O-] ZINC000097108382 415586385 /nfs/dbraw/zinc/58/63/85/415586385.db2.gz CEEUHUGEOBWVPB-UHFFFAOYSA-N 1 1 314.305 0.991 50 5 DCBAMO Cc1nn(C[C@@H](O)C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c(C)c1[N+](=O)[O-] ZINC000058213747 184088548 /nfs/dbraw/zinc/08/85/48/184088548.db2.gz OZCDPGUILVXMLZ-CWSCBRNRSA-N 1 1 312.370 0.878 50 5 DCBAMO Cc1nn(C[C@@H](O)C[N@H+]2C[C@@H](C)O[C@@H](C)C2)c(C)c1[N+](=O)[O-] ZINC000058213747 184088549 /nfs/dbraw/zinc/08/85/49/184088549.db2.gz OZCDPGUILVXMLZ-CWSCBRNRSA-N 1 1 312.370 0.878 50 5 DCBAMO O=[N+]([O-])c1ncn(C[C@@H](O)C[N@H+]2CCc3ccccc3C2)n1 ZINC000095438920 415559242 /nfs/dbraw/zinc/55/92/42/415559242.db2.gz FPNUAKJWQMDVRW-ZDUSSCGKSA-N 1 1 303.322 0.606 50 5 DCBAMO CNC(=O)C[N@@H+]1CCCN(c2ccc([N+](=O)[O-])c(C)n2)CC1 ZINC000378130107 417073796 /nfs/dbraw/zinc/07/37/96/417073796.db2.gz AQCIOQMTRFVILD-UHFFFAOYSA-N 1 1 307.354 0.556 50 5 DCBAMO CNC(=O)C[N@H+]1CCCN(c2ccc([N+](=O)[O-])c(C)n2)CC1 ZINC000378130107 417073807 /nfs/dbraw/zinc/07/38/07/417073807.db2.gz AQCIOQMTRFVILD-UHFFFAOYSA-N 1 1 307.354 0.556 50 5 DCBAMO O=[N+]([O-])c1ccc(N[C@H]2CC[N@@H+](CCn3cncn3)C2)nc1 ZINC000072665279 191212028 /nfs/dbraw/zinc/21/20/28/191212028.db2.gz VLMHMCJPPOMFDR-NSHDSACASA-N 1 1 303.326 0.768 50 5 DCBAMO O=[N+]([O-])c1ccc(CN2CC[NH+](CCOCCO)CC2)cc1 ZINC000002870908 395681961 /nfs/dbraw/zinc/68/19/61/395681961.db2.gz YZTNIYVYWXNPDB-UHFFFAOYSA-N 1 1 309.366 0.721 50 5 DCBAMO CN(C[C@@H](O)C[NH+]1CCN(C)CC1)c1ccccc1[N+](=O)[O-] ZINC000071893782 396123786 /nfs/dbraw/zinc/12/37/86/396123786.db2.gz DEDGGCZKNCMOTB-CYBMUJFWSA-N 1 1 308.382 0.639 50 5 DCBAMO C[NH+]1CCN(c2nc(N)c([N+](=O)[O-])c(N3CCCCC3)n2)CC1 ZINC000005032679 277113781 /nfs/dbraw/zinc/11/37/81/277113781.db2.gz ATPOZTVPLKSEJP-UHFFFAOYSA-N 1 1 321.385 0.709 50 5 DCBAMO C[NH+]1CCN(Cc2nnnn2-c2cccc([N+](=O)[O-])c2)CC1 ZINC000020028361 182181265 /nfs/dbraw/zinc/18/12/65/182181265.db2.gz XSNYNUPNNUENBO-UHFFFAOYSA-N 1 1 303.326 0.318 50 5 DCBAMO C[NH+]1CCN(C(=O)[C@@H]2CCCN2c2ccncc2[N+](=O)[O-])CC1 ZINC000079052528 185149762 /nfs/dbraw/zinc/14/97/62/185149762.db2.gz DJBUWUYUYVUWJI-ZDUSSCGKSA-N 1 1 319.365 0.733 50 5 DCBAMO CC[NH+]1CCN(c2nc(N)c([N+](=O)[O-])c(N3CCCC3)n2)CC1 ZINC000005031823 415133762 /nfs/dbraw/zinc/13/37/62/415133762.db2.gz GXNTYQLHIFTKFD-UHFFFAOYSA-N 1 1 321.385 0.709 50 5 DCBAMO CC(C)NC(=O)C[N@@H+]1CCCN(c2c([N+](=O)[O-])ncn2C)CC1 ZINC000026706221 415170501 /nfs/dbraw/zinc/17/05/01/415170501.db2.gz HNGLOKSBHAGWLW-UHFFFAOYSA-N 1 1 324.385 0.365 50 5 DCBAMO CC(C)NC(=O)C[N@H+]1CCCN(c2c([N+](=O)[O-])ncn2C)CC1 ZINC000026706221 415170505 /nfs/dbraw/zinc/17/05/05/415170505.db2.gz HNGLOKSBHAGWLW-UHFFFAOYSA-N 1 1 324.385 0.365 50 5 DCBAMO CC[NH+]1CCN(C(=O)CNc2nc(C)ccc2[N+](=O)[O-])CC1 ZINC000178210331 198832332 /nfs/dbraw/zinc/83/23/32/198832332.db2.gz JZRJDXWWWDBJSN-UHFFFAOYSA-N 1 1 307.354 0.874 50 5 DCBAMO O=C(Cc1ccc([N+](=O)[O-])cc1)NCCC[NH+]1CCOCC1 ZINC000019810834 182153015 /nfs/dbraw/zinc/15/30/15/182153015.db2.gz WTNKNFIAABREKY-UHFFFAOYSA-N 1 1 307.350 0.976 50 5 DCBAMO CC[C@@H](C)Nc1nc(N)c([N+](=O)[O-])c(N2CC[NH+](C)CC2)n1 ZINC000005219633 276418714 /nfs/dbraw/zinc/41/87/14/276418714.db2.gz XONKCABNCXUIQL-SECBINFHSA-N 1 1 309.374 0.929 50 5 DCBAMO NC(=O)c1cc([N+](=O)[O-])ccc1NCCC[NH+]1CCOCC1 ZINC000019905188 182162239 /nfs/dbraw/zinc/16/22/39/182162239.db2.gz SQFWZAQQZQFRIR-UHFFFAOYSA-N 1 1 308.338 0.828 50 5 DCBAMO Cc1nn(CCC(=O)N2CC[N@H+]3CCC[C@@H]3C2)cc1[N+](=O)[O-] ZINC000002777816 395681753 /nfs/dbraw/zinc/68/17/53/395681753.db2.gz ZYWBUIPAXPQFOV-GFCCVEGCSA-N 1 1 307.354 0.796 50 5 DCBAMO O=C(CN1CC[NH+](CCO)CC1)Nc1ccccc1[N+](=O)[O-] ZINC000008132355 395684138 /nfs/dbraw/zinc/68/41/38/395684138.db2.gz QRRPZUYXDZCXCY-UHFFFAOYSA-N 1 1 308.338 0.143 50 5 DCBAMO CC[NH+]1CCN(C(=O)[C@H](C)Oc2cccnc2[N+](=O)[O-])CC1 ZINC000025404347 415161006 /nfs/dbraw/zinc/16/10/06/415161006.db2.gz IDKDKEGOTYAJSE-NSHDSACASA-N 1 1 308.338 0.921 50 5 DCBAMO Cc1nc(N2CCOCC2)nc(N2CC[NH+](C)CC2)c1[N+](=O)[O-] ZINC000004311736 415127805 /nfs/dbraw/zinc/12/78/05/415127805.db2.gz IYHZNOQWJSSCRN-UHFFFAOYSA-N 1 1 322.369 0.282 50 5 DCBAMO CC(C)CNc1nc(N)c([N+](=O)[O-])c(N2CC[NH+](C)CC2)n1 ZINC000005137833 415133681 /nfs/dbraw/zinc/13/36/81/415133681.db2.gz PZKPCEZXBUQFBF-UHFFFAOYSA-N 1 1 309.374 0.787 50 5 DCBAMO CCc1nn(C)c(N2CCC[N@H+]([C@@H](C)CO)CC2)c1[N+](=O)[O-] ZINC000253431527 416334733 /nfs/dbraw/zinc/33/47/33/416334733.db2.gz RRUMRMVRIKGMJM-NSHDSACASA-N 1 1 311.386 0.784 50 5 DCBAMO CC[NH+]1CCN(c2nc(N3CCCC3)nc(N)c2[N+](=O)[O-])CC1 ZINC000005032876 273667050 /nfs/dbraw/zinc/66/70/50/273667050.db2.gz HRGQSMQPPQREES-UHFFFAOYSA-N 1 1 321.385 0.709 50 5 DCBAMO CNc1nccc(C(=O)N(C)CC[N@@H+](C)C2CC2)c1[N+](=O)[O-] ZINC000328592819 563959702 /nfs/dbraw/zinc/95/97/02/563959702.db2.gz DIPALDMNJQBNRN-UHFFFAOYSA-N 1 1 307.354 1.198 50 5 DCBAMO C[N@H+]1CC[C@@]2(C1)CCCN(C(=O)Cn1cc([N+](=O)[O-])cn1)C2 ZINC000408523126 529801238 /nfs/dbraw/zinc/80/12/38/529801238.db2.gz PCXYKJOVBCJJSA-CQSZACIVSA-N 1 1 307.354 0.736 50 5 DCBAMO Cc1nn(C)c(N2CCN(c3[nH+]ccn3C)CC2)c1[N+](=O)[O-] ZINC000072293265 191110064 /nfs/dbraw/zinc/11/00/64/191110064.db2.gz PJAMNJHLFCRGCR-UHFFFAOYSA-N 1 1 305.342 0.697 50 5 DCBAMO COc1cc([N+](=O)[O-])ccc1NC(=O)CN1CC[NH+](C)CC1 ZINC000014152848 395689195 /nfs/dbraw/zinc/68/91/95/395689195.db2.gz VATCDTXOSZXIFT-UHFFFAOYSA-N 1 1 308.338 0.789 50 5 DCBAMO O=[N+]([O-])c1cccc(CN2CC[NH+](CCOCCO)CC2)c1 ZINC000002874966 395682141 /nfs/dbraw/zinc/68/21/41/395682141.db2.gz KKODLCJGYRVDOA-UHFFFAOYSA-N 1 1 309.366 0.721 50 5 DCBAMO Cc1cccc(N(C)C[C@@H](O)C[NH+]2CCN(C)CC2)c1[N+](=O)[O-] ZINC000225505812 416327776 /nfs/dbraw/zinc/32/77/76/416327776.db2.gz DBFMERHUOWXEOJ-CQSZACIVSA-N 1 1 322.409 0.948 50 5 DCBAMO COC(=O)c1cnc(N(C)CC[N@@H+](C)CCO)c([N+](=O)[O-])c1 ZINC000857760904 670945020 /nfs/dbraw/zinc/94/50/20/670945020.db2.gz VVDDOHHMMMMRAU-UHFFFAOYSA-N 1 1 312.326 0.137 50 5 DCBAMO Cc1cc(N2CCC[N@@H+](CC(=O)N(C)C)CC2)ncc1[N+](=O)[O-] ZINC000080947173 396289177 /nfs/dbraw/zinc/28/91/77/396289177.db2.gz XVPHLEJITJXPEZ-UHFFFAOYSA-N 1 1 321.381 0.899 50 5 DCBAMO Cc1cc(N2CCC[N@H+](CC(=O)N(C)C)CC2)ncc1[N+](=O)[O-] ZINC000080947173 396289178 /nfs/dbraw/zinc/28/91/78/396289178.db2.gz XVPHLEJITJXPEZ-UHFFFAOYSA-N 1 1 321.381 0.899 50 5 DCBAMO CN1CC[NH+](CC[C@H]2Oc3ccc([N+](=O)[O-])cc3NC2=O)CC1 ZINC000020405099 415153405 /nfs/dbraw/zinc/15/34/05/415153405.db2.gz GGMLKVXNCVOXDQ-CQSZACIVSA-N 1 1 320.349 0.932 50 5 DCBAMO C[C@@H]1CC[C@H](C(N)=O)C[N@H+]1Cc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000069929248 415406798 /nfs/dbraw/zinc/40/67/98/415406798.db2.gz LTDVKONBBHGZKG-SKDRFNHKSA-N 1 1 320.349 0.780 50 5 DCBAMO COC(=O)c1cc(C)nc(N2CC([NH2+]C3COC3)C2)c1[N+](=O)[O-] ZINC000952877322 768941891 /nfs/dbraw/zinc/94/18/91/768941891.db2.gz NHDIHGBPAWSXCG-UHFFFAOYSA-N 1 1 322.321 0.262 50 5 DCBAMO C[C@@H]1C[N@H+]2CCC[C@H]2CN1C(=O)CCn1cc([N+](=O)[O-])cn1 ZINC000239539277 238157451 /nfs/dbraw/zinc/15/74/51/238157451.db2.gz AWBRKPZLEWYTQI-NEPJUHHUSA-N 1 1 307.354 0.877 50 5 DCBAMO C[N@H+]1CCC[C@@H]1[C@H]1COCCN1C(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000575788615 417547197 /nfs/dbraw/zinc/54/71/97/417547197.db2.gz RCBNAKKCXPUITB-CHWSQXEVSA-N 1 1 323.353 0.113 50 5 DCBAMO CCn1nc(C)c([N+](=O)[O-])c1NCC(=O)N1CC[NH+](CC)CC1 ZINC000192562654 396432419 /nfs/dbraw/zinc/43/24/19/396432419.db2.gz NNENMMXOJHCDPW-UHFFFAOYSA-N 1 1 324.385 0.696 50 5 DCBAMO CC[C@H](C)Nc1nc(N)c([N+](=O)[O-])c(N2CC[NH+](C)CC2)n1 ZINC000005219634 276559153 /nfs/dbraw/zinc/55/91/53/276559153.db2.gz XONKCABNCXUIQL-VIFPVBQESA-N 1 1 309.374 0.929 50 5 DCBAMO Cc1nn(C[C@H](O)C[NH+]2C[C@H](C)O[C@@H](C)C2)c(C)c1[N+](=O)[O-] ZINC000229647422 395875754 /nfs/dbraw/zinc/87/57/54/395875754.db2.gz OZCDPGUILVXMLZ-OUJBWJOFSA-N 1 1 312.370 0.878 50 5 DCBAMO C[N@H+](CCn1cncn1)Cc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000225603909 186282100 /nfs/dbraw/zinc/28/21/00/186282100.db2.gz OXEKFVZZSIJGCD-UHFFFAOYSA-N 1 1 304.310 0.417 50 5 DCBAMO C[N@@H+](CCn1cncn1)Cc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000225603909 186282102 /nfs/dbraw/zinc/28/21/02/186282102.db2.gz OXEKFVZZSIJGCD-UHFFFAOYSA-N 1 1 304.310 0.417 50 5 DCBAMO CCN(CC)c1nc(N)c([N+](=O)[O-])c(N2CC[NH+](C)CC2)n1 ZINC000005111639 415132768 /nfs/dbraw/zinc/13/27/68/415132768.db2.gz LDTIBLNRMVGPCA-UHFFFAOYSA-N 1 1 309.374 0.565 50 5 DCBAMO C[N@H+]1CCC[C@H]1[C@@H]1COCCN1C(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000575788618 417548195 /nfs/dbraw/zinc/54/81/95/417548195.db2.gz RCBNAKKCXPUITB-STQMWFEESA-N 1 1 323.353 0.113 50 5 DCBAMO C[N@H+]1CCC[C@]2(CCN(C(=O)Cn3cc([N+](=O)[O-])cn3)C2)C1 ZINC000356253408 257235885 /nfs/dbraw/zinc/23/58/85/257235885.db2.gz KOMCENDBQBFDQP-AWEZNQCLSA-N 1 1 307.354 0.736 50 5 DCBAMO CCc1nn(C)c(N2CCC[N@H+]([C@H](C)CO)CC2)c1[N+](=O)[O-] ZINC000253431525 416334785 /nfs/dbraw/zinc/33/47/85/416334785.db2.gz RRUMRMVRIKGMJM-LLVKDONJSA-N 1 1 311.386 0.784 50 5 DCBAMO C[C@H]1CC[C@H](C(N)=O)C[N@H+]1Cc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000069929251 278380752 /nfs/dbraw/zinc/38/07/52/278380752.db2.gz LTDVKONBBHGZKG-CABZTGNLSA-N 1 1 320.349 0.780 50 5 DCBAMO O=C(Cc1ccccc1[N+](=O)[O-])NCCC[NH+]1CCOCC1 ZINC000019877132 182159781 /nfs/dbraw/zinc/15/97/81/182159781.db2.gz ALQCDKBKKNSDMG-UHFFFAOYSA-N 1 1 307.350 0.976 50 5 DCBAMO CN1CC[NH+](CC[C@@H]2Oc3cc([N+](=O)[O-])ccc3NC2=O)CC1 ZINC000020405111 415154805 /nfs/dbraw/zinc/15/48/05/415154805.db2.gz GBOHLOVZXPKZEE-ZDUSSCGKSA-N 1 1 320.349 0.932 50 5 DCBAMO O=[N+]([O-])c1cc2c(cc1CN1CC[NH+](CCO)CC1)OCO2 ZINC000004947997 181178216 /nfs/dbraw/zinc/17/82/16/181178216.db2.gz RWQTZNYXIGKUOS-UHFFFAOYSA-N 1 1 309.322 0.433 50 5 DCBAMO C[C@H]1CC[C@@H](C(N)=O)C[N@H+]1Cc1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000069929257 415405388 /nfs/dbraw/zinc/40/53/88/415405388.db2.gz LTDVKONBBHGZKG-JOYOIKCWSA-N 1 1 320.349 0.780 50 5 DCBAMO C[NH+]1CCN(C(=O)[C@H]2CCCN2c2ccncc2[N+](=O)[O-])CC1 ZINC000079052532 282916382 /nfs/dbraw/zinc/91/63/82/282916382.db2.gz DJBUWUYUYVUWJI-CYBMUJFWSA-N 1 1 319.365 0.733 50 5 DCBAMO COc1ccc(S(=O)(=O)N2CC[NH2+]CC2)cc1[N+](=O)[O-] ZINC000036021385 395721829 /nfs/dbraw/zinc/72/18/29/395721829.db2.gz JSWKSHLRFKOQIB-UHFFFAOYSA-N 1 1 301.324 0.197 50 5 DCBAMO C[N@H+](CCNS(C)(=O)=O)CCc1ccc([N+](=O)[O-])cc1 ZINC000071904664 396124391 /nfs/dbraw/zinc/12/43/91/396124391.db2.gz MFVHIMHXHKZRBE-UHFFFAOYSA-N 1 1 301.368 0.618 50 5 DCBAMO C[N@@H+](CCNS(C)(=O)=O)CCc1ccc([N+](=O)[O-])cc1 ZINC000071904664 396124395 /nfs/dbraw/zinc/12/43/95/396124395.db2.gz MFVHIMHXHKZRBE-UHFFFAOYSA-N 1 1 301.368 0.618 50 5 DCBAMO C[C@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)CCn1cc([N+](=O)[O-])cn1 ZINC000071904564 396124696 /nfs/dbraw/zinc/12/46/96/396124696.db2.gz AWBRKPZLEWYTQI-NWDGAFQWSA-N 1 1 307.354 0.877 50 5 DCBAMO Nc1cc(N2CC[NH+](CCO)CC2)c([N+](=O)[O-])cc1Cl ZINC000019418823 415154315 /nfs/dbraw/zinc/15/43/15/415154315.db2.gz OTLXKRFPOWCOAZ-UHFFFAOYSA-N 1 1 300.746 0.945 50 5 DCBAMO NC(=O)C1CC[NH+](CC(=O)Nc2ccc([N+](=O)[O-])cc2)CC1 ZINC000006507930 181347386 /nfs/dbraw/zinc/34/73/86/181347386.db2.gz SHWCDUAHENIDDO-UHFFFAOYSA-N 1 1 306.322 0.731 50 5 DCBAMO Cc1nn(CCC(=O)N2CC[N@H+]3CCC[C@H]3C2)cc1[N+](=O)[O-] ZINC000002777815 395681757 /nfs/dbraw/zinc/68/17/57/395681757.db2.gz ZYWBUIPAXPQFOV-LBPRGKRZSA-N 1 1 307.354 0.796 50 5 DCBAMO Cc1c(F)cc(S(=O)(=O)N2CC([NH+](C)C)C2)cc1[N+](=O)[O-] ZINC000097097128 415580730 /nfs/dbraw/zinc/58/07/30/415580730.db2.gz SYTIEEDXHGBNFZ-UHFFFAOYSA-N 1 1 317.342 0.977 50 5 DCBAMO Cc1nn(C[C@H](O)C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)c(C)c1[N+](=O)[O-] ZINC000058213746 184088602 /nfs/dbraw/zinc/08/86/02/184088602.db2.gz OZCDPGUILVXMLZ-GBIKHYSHSA-N 1 1 312.370 0.878 50 5 DCBAMO Cc1nn(C[C@H](O)C[N@H+]2C[C@@H](C)O[C@@H](C)C2)c(C)c1[N+](=O)[O-] ZINC000058213746 184088604 /nfs/dbraw/zinc/08/86/04/184088604.db2.gz OZCDPGUILVXMLZ-GBIKHYSHSA-N 1 1 312.370 0.878 50 5 DCBAMO C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)CCn1cc([N+](=O)[O-])cn1 ZINC000071904563 396124638 /nfs/dbraw/zinc/12/46/38/396124638.db2.gz AWBRKPZLEWYTQI-VXGBXAGGSA-N 1 1 307.354 0.877 50 5 DCBAMO C[C@@H]1CCC[N@@H+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)[C@@H]1CCO ZINC000585094501 416518573 /nfs/dbraw/zinc/51/85/73/416518573.db2.gz SSTCKZSUPSTXBY-KWCYVHTRSA-N 1 1 312.370 0.635 50 5 DCBAMO CN(C[C@H](O)C[NH+]1CCN(C)CC1)c1ccccc1[N+](=O)[O-] ZINC000071893783 396123847 /nfs/dbraw/zinc/12/38/47/396123847.db2.gz DEDGGCZKNCMOTB-ZDUSSCGKSA-N 1 1 308.382 0.639 50 5 DCBAMO Cc1[nH]nc(C(=O)N2CCN(c3[nH+]ccn3C)CC2)c1[N+](=O)[O-] ZINC000096436946 395753182 /nfs/dbraw/zinc/75/31/82/395753182.db2.gz KWSFRTQKLMIHKU-UHFFFAOYSA-N 1 1 319.325 0.322 50 5 DCBAMO C[N@H+](CCc1ccc([N+](=O)[O-])cc1)CC(=O)N1CCOCC1 ZINC000071897220 396124825 /nfs/dbraw/zinc/12/48/25/396124825.db2.gz JWIBVRMHMIWPAR-UHFFFAOYSA-N 1 1 307.350 0.928 50 5 DCBAMO C[N@@H+](CCc1ccc([N+](=O)[O-])cc1)CC(=O)N1CCOCC1 ZINC000071897220 396124829 /nfs/dbraw/zinc/12/48/29/396124829.db2.gz JWIBVRMHMIWPAR-UHFFFAOYSA-N 1 1 307.350 0.928 50 5 DCBAMO CCOC(=O)c1ccc(N2CC[NH+](CCO)CC2)c([N+](=O)[O-])c1 ZINC000015443241 415151164 /nfs/dbraw/zinc/15/11/64/415151164.db2.gz KDSPKMTYGAFAJU-UHFFFAOYSA-N 1 1 323.349 0.886 50 5 DCBAMO CCN(CC)c1nc(N)c([N+](=O)[O-])c(N2CC[NH+](CC)CC2)n1 ZINC000004305994 415127959 /nfs/dbraw/zinc/12/79/59/415127959.db2.gz MECYSSNKITURMJ-UHFFFAOYSA-N 1 1 323.401 0.955 50 5 DCBAMO O=[N+]([O-])c1cnn(C[C@H](O)C[N@H+](CCO)C2CCCCC2)c1 ZINC000084335601 545700488 /nfs/dbraw/zinc/70/04/88/545700488.db2.gz WSLHJEOSTTWBEO-CQSZACIVSA-N 1 1 312.370 0.779 50 5 DCBAMO O=[N+]([O-])c1ccc(NC(=S)N2CC[NH+](CCO)CC2)cc1 ZINC000020478571 182222370 /nfs/dbraw/zinc/22/23/70/182222370.db2.gz HHFOASWLVZXCCW-UHFFFAOYSA-N 1 1 310.379 0.902 50 5 DCBAMO C[N@H+]1CCC[C@H]1[C@H]1COCCN1C(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000575788617 417546611 /nfs/dbraw/zinc/54/66/11/417546611.db2.gz RCBNAKKCXPUITB-QWHCGFSZSA-N 1 1 323.353 0.113 50 5 DCBAMO C[NH+]1CCN(c2nc(N3CCCCC3)nc(N)c2[N+](=O)[O-])CC1 ZINC000005029605 273900908 /nfs/dbraw/zinc/90/09/08/273900908.db2.gz SKUDDHOUIWZEGW-UHFFFAOYSA-N 1 1 321.385 0.709 50 5 DCBAMO O=[N+]([O-])c1cnn(CC[N@H+]2CCCN(c3ncccn3)CC2)c1 ZINC000084613422 545702429 /nfs/dbraw/zinc/70/24/29/545702429.db2.gz ASLGLVYFKJGECO-UHFFFAOYSA-N 1 1 317.353 0.794 50 5 DCBAMO Cc1nn(C[C@H](O)C[NH+]2C[C@@H](C)O[C@H](C)C2)c(C)c1[N+](=O)[O-] ZINC000058213749 184088565 /nfs/dbraw/zinc/08/85/65/184088565.db2.gz OZCDPGUILVXMLZ-GIPNMCIBSA-N 1 1 312.370 0.878 50 5 DCBAMO CC[NH+]1CCN(C(=O)[C@@H](C)Oc2cccnc2[N+](=O)[O-])CC1 ZINC000025404343 415160554 /nfs/dbraw/zinc/16/05/54/415160554.db2.gz IDKDKEGOTYAJSE-LLVKDONJSA-N 1 1 308.338 0.921 50 5 DCBAMO O=[N+]([O-])c1ccc(N[C@@H]2CC[N@@H+](CCn3cncn3)C2)nc1 ZINC000072665278 285135502 /nfs/dbraw/zinc/13/55/02/285135502.db2.gz VLMHMCJPPOMFDR-LLVKDONJSA-N 1 1 303.326 0.768 50 5 DCBAMO Cn1cnc([N+](=O)[O-])c1N1CCC[C@H]1C(=O)N1CC[NH+](C)CC1 ZINC000071904123 396124436 /nfs/dbraw/zinc/12/44/36/396124436.db2.gz JHDGFGFOMQYDLP-NSHDSACASA-N 1 1 322.369 0.071 50 5 DCBAMO C[C@@H]1CCC[N@@H+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)[C@H]1CCO ZINC000585094503 416517969 /nfs/dbraw/zinc/51/79/69/416517969.db2.gz SSTCKZSUPSTXBY-XBFCOCLRSA-N 1 1 312.370 0.635 50 5 DCBAMO