smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H]1C[C@@H](O)C[NH2+]1 ZINC000262495636 482651471 /nfs/dbraw/zinc/65/14/71/482651471.db2.gz JYLPZLPIMZMXAI-NXEZZACHSA-N 0 3 358.376 -1.288 20 5 FABDHN O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H]1C[C@H](O)C[NH2+]1 ZINC000262495647 482650894 /nfs/dbraw/zinc/65/08/94/482650894.db2.gz JYLPZLPIMZMXAI-VHSXEESVSA-N 0 3 358.376 -1.288 20 5 FABDHN O=C(COC1CNC1)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000429881910 483712946 /nfs/dbraw/zinc/71/29/46/483712946.db2.gz DWBFLTJSTMSGCV-UHFFFAOYSA-N 0 3 358.376 -1.022 20 5 FABDHN O=C(COC1CNC1)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000430291390 483713316 /nfs/dbraw/zinc/71/33/16/483713316.db2.gz GKKZWSOTIFFXRH-UHFFFAOYSA-N 0 3 358.376 -1.022 20 5 FABDHN CN1CCC[C@@H]1C(=O)N1CCN(C(=O)Cn2cnc([N+](=O)[O-])n2)CC1 ZINC000483917823 482961519 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355.376 -1.010 20 5 FABDHN N[C@H]1C[C@@H]2CN(c3cc([N+](=O)[O-])ccc3S(N)(=O)=O)CCN2C1=O ZINC000563431635 482939218 /nfs/dbraw/zinc/93/92/18/482939218.db2.gz DPHVKBDCCQURBI-ZJUUUORDSA-N 0 3 355.376 -1.010 20 5 FABDHN N[C@@H]1C[C@@H]2CN(C(=O)C(=O)NCc3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000567062708 482820956 /nfs/dbraw/zinc/82/09/56/482820956.db2.gz GKQBOTKLAKJPIR-CHWSQXEVSA-N 0 3 361.358 -1.019 20 5 FABDHN N[C@H]1C[C@@H]2CN(C(=O)C(=O)NCc3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000567062709 482820725 /nfs/dbraw/zinc/82/07/25/482820725.db2.gz GKQBOTKLAKJPIR-OLZOCXBDSA-N 0 3 361.358 -1.019 20 5 FABDHN N[C@@H]1C[C@H]2CN(C(=O)C(=O)NCc3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000567062710 482819988 /nfs/dbraw/zinc/81/99/88/482819988.db2.gz GKQBOTKLAKJPIR-QWHCGFSZSA-N 0 3 361.358 -1.019 20 5 FABDHN N[C@H]1C[C@H]2CN(C(=O)C(=O)NCc3cccc([N+](=O)[O-])c3)CCN2C1=O ZINC000567062711 482820787 /nfs/dbraw/zinc/82/07/87/482820787.db2.gz GKQBOTKLAKJPIR-STQMWFEESA-N 0 3 361.358 -1.019 20 5 FABDHN CN1CC[NH2+]C[C@@H]1CNC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000567914113 482873571 /nfs/dbraw/zinc/87/35/71/482873571.db2.gz ZDTRMVHAMTXACW-LLVKDONJSA-N 0 3 371.419 -1.107 20 5 FABDHN CN1CC[NH2+]C[C@H]1CNC(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000567914114 482874069 /nfs/dbraw/zinc/87/40/69/482874069.db2.gz ZDTRMVHAMTXACW-NSHDSACASA-N 0 3 371.419 -1.107 20 5 FABDHN CN1CCN(C(=O)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@H](C[NH3+])C1 ZINC000568867381 482889514 /nfs/dbraw/zinc/88/95/14/482889514.db2.gz VHRGVDJOXOAQQG-LLVKDONJSA-N 0 3 371.419 -1.026 20 5 FABDHN CN1CCN(C(=O)C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])[C@@H](C[NH3+])C1 ZINC000568867382 482889624 /nfs/dbraw/zinc/88/96/24/482889624.db2.gz VHRGVDJOXOAQQG-NSHDSACASA-N 0 3 371.419 -1.026 20 5 FABDHN N[C@@H]1C[C@H]2CN(c3cc([N+](=O)[O-])cc(S(N)(=O)=O)c3)CCN2C1=O ZINC000569824293 482897438 /nfs/dbraw/zinc/89/74/38/482897438.db2.gz GIHPZUIDBJYVMJ-CMPLNLGQSA-N 0 3 355.376 -1.010 20 5 FABDHN N[C@H]1C[C@H]2CN(c3cc([N+](=O)[O-])cc(S(N)(=O)=O)c3)CCN2C1=O ZINC000569824294 482897268 /nfs/dbraw/zinc/89/72/68/482897268.db2.gz GIHPZUIDBJYVMJ-JQWIXIFHSA-N 0 3 355.376 -1.010 20 5 FABDHN N[C@H]1C[C@@H]2CN(c3cc([N+](=O)[O-])cc(S(N)(=O)=O)c3)CCN2C1=O ZINC000569824295 482897596 /nfs/dbraw/zinc/89/75/96/482897596.db2.gz GIHPZUIDBJYVMJ-PWSUYJOCSA-N 0 3 355.376 -1.010 20 5 FABDHN N[C@@H]1C[C@@H]2CN(c3cc([N+](=O)[O-])cc(S(N)(=O)=O)c3)CCN2C1=O ZINC000569824296 482899213 /nfs/dbraw/zinc/89/92/13/482899213.db2.gz GIHPZUIDBJYVMJ-ZYHUDNBSSA-N 0 3 355.376 -1.010 20 5 FABDHN N[C@@H]1C[C@@H]2CN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CCN2C1=O ZINC000570816477 482730052 /nfs/dbraw/zinc/73/00/52/482730052.db2.gz PPTYOIRRULNVRI-PSASIEDQSA-N 0 3 355.376 -1.010 20 5 FABDHN N[C@H]1C[C@@H]2CN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CCN2C1=O ZINC000570816479 482902260 /nfs/dbraw/zinc/90/22/60/482902260.db2.gz PPTYOIRRULNVRI-SCZZXKLOSA-N 0 3 355.376 -1.010 20 5 FABDHN N[C@@H]1C[C@H]2CN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CCN2C1=O ZINC000570816482 482730039 /nfs/dbraw/zinc/73/00/39/482730039.db2.gz PPTYOIRRULNVRI-WCBMZHEXSA-N 0 3 355.376 -1.010 20 5 FABDHN N[C@H]1C[C@H]2CN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CCN2C1=O ZINC000570816485 482728963 /nfs/dbraw/zinc/72/89/63/482728963.db2.gz PPTYOIRRULNVRI-WPRPVWTQSA-N 0 3 355.376 -1.010 20 5 FABDHN O=C(C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])NCCN1CC[NH2+]CC1 ZINC000572763435 482925656 /nfs/dbraw/zinc/92/56/56/482925656.db2.gz ZAEWGWOKDFXGJT-UHFFFAOYSA-N 0 3 371.419 -1.106 20 5 FABDHN O=C(NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1)C(=O)NC1CNC1 ZINC000573226279 482702291 /nfs/dbraw/zinc/70/22/91/482702291.db2.gz RSMBAMHUQDXBDT-UHFFFAOYSA-N 0 3 371.375 -1.923 20 5 FABDHN N[C@@H]1C[C@H]2CN(C(=O)C(=O)NCCn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000576599748 483344931 /nfs/dbraw/zinc/34/49/31/483344931.db2.gz NQBXVGMMNKNNQZ-GXSJLCMTSA-N 0 3 365.350 -2.322 20 5 FABDHN N[C@H]1C[C@@H]2CN(C(=O)C(=O)NCCn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000576599749 483344747 /nfs/dbraw/zinc/34/47/47/483344747.db2.gz NQBXVGMMNKNNQZ-KOLCDFICSA-N 0 3 365.350 -2.322 20 5 FABDHN N[C@@H]1C[C@@H]2CN(C(=O)C(=O)NCCn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000576599750 483344781 /nfs/dbraw/zinc/34/47/81/483344781.db2.gz NQBXVGMMNKNNQZ-MWLCHTKSSA-N 0 3 365.350 -2.322 20 5 FABDHN N[C@H]1C[C@H]2CN(C(=O)C(=O)NCCn3cc([N+](=O)[O-])cn3)CCN2C1=O ZINC000576599751 483344753 /nfs/dbraw/zinc/34/47/53/483344753.db2.gz NQBXVGMMNKNNQZ-ONGXEEELSA-N 0 3 365.350 -2.322 20 5 FABDHN CC(C)NS(=O)(=O)NCCNC[C@@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000577216536 483358532 /nfs/dbraw/zinc/35/85/32/483358532.db2.gz OLDBXUZSBCXOJQ-LLVKDONJSA-N 0 3 350.401 -1.426 20 5 FABDHN CC(C)NS(=O)(=O)NCCNC[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000577216537 483358703 /nfs/dbraw/zinc/35/87/03/483358703.db2.gz OLDBXUZSBCXOJQ-NSHDSACASA-N 0 3 350.401 -1.426 20 5 FABDHN O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)NC1C[NH2+]C1 ZINC000581181257 482727324 /nfs/dbraw/zinc/72/73/24/482727324.db2.gz JIMJRWWNQNDISY-UHFFFAOYSA-N 0 3 371.375 -1.923 20 5 FABDHN O=C(NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)NC1CNC1 ZINC000581181373 482727651 /nfs/dbraw/zinc/72/76/51/482727651.db2.gz PCIPWANOLGWANF-UHFFFAOYSA-N 0 3 371.375 -1.923 20 5 FABDHN O=C(NC1CNC1)C(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000584341481 482764953 /nfs/dbraw/zinc/76/49/53/482764953.db2.gz OGEAMKDOGFEUGB-UHFFFAOYSA-N 0 3 361.358 -1.033 20 5 FABDHN CN(C)CCN1CCN(C(=O)Cn2cc([N+](=O)[O-])ccc2=O)CC1=O ZINC000593234527 483455474 /nfs/dbraw/zinc/45/54/74/483455474.db2.gz JMNWLVJXCGBJDU-UHFFFAOYSA-N 0 3 351.363 -1.011 20 5 FABDHN CN(C)CCN1CCN(C(=O)Cn2ccc(=O)c([N+](=O)[O-])c2)CC1=O ZINC000593784107 483469872 /nfs/dbraw/zinc/46/98/72/483469872.db2.gz IWCZYOVVPZNFFK-UHFFFAOYSA-N 0 3 351.363 -1.011 20 5 FABDHN N[C@H]1C[C@@H]2CN(c3cccc(S(N)(=O)=O)c3[N+](=O)[O-])CCN2C1=O ZINC000594702793 483490176 /nfs/dbraw/zinc/49/01/76/483490176.db2.gz ZTXGDNHKOCQDMW-BDAKNGLRSA-N 0 3 355.376 -1.010 20 5 FABDHN N[C@@H]1C[C@H]2CN(c3cccc(S(N)(=O)=O)c3[N+](=O)[O-])CCN2C1=O ZINC000594702794 483490194 /nfs/dbraw/zinc/49/01/94/483490194.db2.gz ZTXGDNHKOCQDMW-DTWKUNHWSA-N 0 3 355.376 -1.010 20 5 FABDHN N[C@H]1C[C@H]2CN(c3cccc(S(N)(=O)=O)c3[N+](=O)[O-])CCN2C1=O ZINC000594702795 483490494 /nfs/dbraw/zinc/49/04/94/483490494.db2.gz ZTXGDNHKOCQDMW-IUCAKERBSA-N 0 3 355.376 -1.010 20 5 FABDHN N[C@@H]1C[C@@H]2CN(c3cccc(S(N)(=O)=O)c3[N+](=O)[O-])CCN2C1=O ZINC000594702796 483491153 /nfs/dbraw/zinc/49/11/53/483491153.db2.gz ZTXGDNHKOCQDMW-RKDXNWHRSA-N 0 3 355.376 -1.010 20 5 FABDHN CN(C)C[C@@H](CO)NC(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000597653560 483519796 /nfs/dbraw/zinc/51/97/96/483519796.db2.gz LLKRWGAHCPRFNN-JTQLQIEISA-N 0 3 360.392 -1.088 20 5 FABDHN CN(C)C[C@H](CO)NC(=O)CNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000597653561 483519625 /nfs/dbraw/zinc/51/96/25/483519625.db2.gz LLKRWGAHCPRFNN-SNVBAGLBSA-N 0 3 360.392 -1.088 20 5 FABDHN CN(C)CCN1CCN(S(=O)(=O)c2nn(C)cc2[N+](=O)[O-])CC1=O ZINC000599335929 482555545 /nfs/dbraw/zinc/55/55/45/482555545.db2.gz GAWCUYAJDAPIPH-UHFFFAOYSA-N 0 3 360.396 -1.277 20 5 FABDHN O=[N+]([O-])c1cnn(C[C@H](O)CNCCS(=O)(=O)N2CCOCC2)c1 ZINC000818990047 658622603 /nfs/dbraw/zinc/62/26/03/658622603.db2.gz XPRJYHYQRBTDBZ-GFCCVEGCSA-N 0 3 363.396 -1.596 20 5 FABDHN O=[N+]([O-])c1cnn(C[C@@H](O)CNCCS(=O)(=O)N2CCOCC2)c1 ZINC000818990053 658622463 /nfs/dbraw/zinc/62/24/63/658622463.db2.gz XPRJYHYQRBTDBZ-LBPRGKRZSA-N 0 3 363.396 -1.596 20 5 FABDHN O=C(CCN1CCOCC1)N1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC000976484554 657801931 /nfs/dbraw/zinc/80/19/31/657801931.db2.gz ULICSYPDAAMYIA-VVSAWPALSA-N 0 3 352.391 -1.053 20 5 FABDHN O=C(CN1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)[C@@H]1CC1[N+](=O)[O-])NC1CCOCC1 ZINC001025775256 657765489 /nfs/dbraw/zinc/76/54/89/657765489.db2.gz IWULINPLGQEMFR-VVSAWPALSA-N 0 3 352.391 -1.007 20 5 FABDHN O=C(N[C@@H]1[C@H]2CN(CCN3CCCS3(=O)=O)C[C@H]21)[C@@H]1CC1[N+](=O)[O-] ZINC001025775527 657765557 /nfs/dbraw/zinc/76/55/57/657765557.db2.gz FBNDRPUOCONFRL-LBELIVKGSA-N 0 3 358.420 -1.267 20 5 FABDHN O=C(CCN1CCOCC1)N1CC(O)(CNC(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC001042976868 659256161 /nfs/dbraw/zinc/25/61/61/659256161.db2.gz XZGSRKBNDOXGIQ-VXGBXAGGSA-N 0 3 356.379 -1.937 20 5 FABDHN O=C(CCN1CCOCC1)NCC1(O)CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1 ZINC001043891175 659278659 /nfs/dbraw/zinc/27/86/59/659278659.db2.gz JHZOLKVUYMIIMV-VXGBXAGGSA-N 0 3 356.379 -1.937 20 5 FABDHN O=C(CCN1CCOCC1)NCCN(CCO)C(=O)[C@@H]1CC1[N+](=O)[O-] ZINC001057543626 659353295 /nfs/dbraw/zinc/35/32/95/659353295.db2.gz QDGHLXYRYKXRRW-CHWSQXEVSA-N 0 3 358.395 -1.689 20 5 FABDHN O=C(CCN1CCOCC1)N(CCO)CCNC(=O)[C@@H]1CC1[N+](=O)[O-] ZINC001058097807 659376086 /nfs/dbraw/zinc/37/60/86/659376086.db2.gz UHBMPJZKZUSJFS-CHWSQXEVSA-N 0 3 358.395 -1.689 20 5 FABDHN NC(=O)C(=O)N1CCN(CCCCCNC(=O)[C@@H]2CC2[N+](=O)[O-])CC1 ZINC001079161286 679978651 /nfs/dbraw/zinc/97/86/51/679978651.db2.gz ZCWZLDZOFHDKFN-VXGBXAGGSA-N 0 3 355.395 -1.432 20 5 FABDHN NC(=O)C(=O)NCCCCCN1CCN(C(=O)[C@@H]2CC2[N+](=O)[O-])CC1 ZINC001079164401 679978679 /nfs/dbraw/zinc/97/86/79/679978679.db2.gz AYBAJXNCOOVVBA-VXGBXAGGSA-N 0 3 355.395 -1.432 20 5 FABDHN C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NCC(=O)NCC(=O)NCC(N)=O ZINC001173229318 791000653 /nfs/dbraw/zinc/00/06/53/791000653.db2.gz MRNQHQAWFQKNGK-JTQLQIEISA-N 0 3 351.363 -1.167 20 5 FABDHN C[C@H](Cc1ccc([N+](=O)[O-])cc1)NCC(=O)NCC(=O)NCC(N)=O ZINC001173229319 790999742 /nfs/dbraw/zinc/99/97/42/790999742.db2.gz MRNQHQAWFQKNGK-SNVBAGLBSA-N 0 3 351.363 -1.167 20 5 FABDHN C[C@@H](Cc1ccccc1[N+](=O)[O-])NCC(=O)NCC(=O)NCC(N)=O ZINC001254550057 793998219 /nfs/dbraw/zinc/99/82/19/793998219.db2.gz ZTWYYHDTUNOCTN-JTQLQIEISA-N 0 3 351.363 -1.167 20 5 FABDHN C[C@H](Cc1ccccc1[N+](=O)[O-])NCC(=O)NCC(=O)NCC(N)=O ZINC001254550065 793998545 /nfs/dbraw/zinc/99/85/45/793998545.db2.gz ZTWYYHDTUNOCTN-SNVBAGLBSA-N 0 3 351.363 -1.167 20 5 FABDHN CCN(CCNC(=O)[C@@H]1CC1[N+](=O)[O-])Cc1cc(=O)n(C)c(=O)n1C ZINC001266390884 789650602 /nfs/dbraw/zinc/65/06/02/789650602.db2.gz QLGFLQCPSBPNBW-VXGBXAGGSA-N 0 3 353.379 -1.313 20 5 FABDHN