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(C(=C([O-])c1cccc([N+](=O)[O-])c1)n1ccccc1=O)N1CCCCC1 ZINC000000819360 539334402 /nfs/dbraw/zinc/33/44/02/539334402.db2.gz CZZHQCCMSAOTPE-KRWDZBQOSA-N -1 1 369.377 2.193 50 5 FEBAMM COC(=O)C[C@H](c1cccc([N+](=O)[O-])c1)c1c([O-])nc2ccccn2c1=O ZINC000205968681 206337579 /nfs/dbraw/zinc/33/75/79/206337579.db2.gz SLYRZFDOEWJXEH-CYBMUJFWSA-N -1 1 369.333 2.003 50 5 FEBAMM COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1NC(C)=O ZINC000006158789 204239468 /nfs/dbraw/zinc/23/94/68/204239468.db2.gz DOQKBNIYMYVZGK-UHFFFAOYSA-N -1 1 365.367 2.363 50 5 FEBAMM Nc1ccc(C(=O)OCc2cc(=O)oc3cc([O-])ccc23)cc1[N+](=O)[O-] ZINC000007981893 206214399 /nfs/dbraw/zinc/21/43/99/206214399.db2.gz LFFCLULXJKLNRC-UHFFFAOYSA-N -1 1 356.290 2.346 50 5 FEBAMM CS(=O)(=O)[N-]c1nc2ccccc2n2c(=O)c3ccc(Cl)cc3nc12 ZINC000011692177 539533265 /nfs/dbraw/zinc/53/32/65/539533265.db2.gz SEEAODQOHMUZDD-UHFFFAOYSA-N -1 1 374.809 2.421 50 5 FEBAMM O=C(CSc1nc2c(c(=O)[n-]1)CCCC2)Nc1cccc([N+](=O)[O-])c1 ZINC000011903564 539538166 /nfs/dbraw/zinc/53/81/66/539538166.db2.gz HCOSMMJPGJGPPF-UHFFFAOYSA-N -1 1 360.395 2.288 50 5 FEBAMM COc1ccc(S(=O)(=O)[N-]c2ccc(NC(C)=O)cc2)cc1[N+](=O)[O-] ZINC000004980345 204182259 /nfs/dbraw/zinc/18/22/59/204182259.db2.gz IHFNBYIEAVFRKS-UHFFFAOYSA-N -1 1 365.367 2.363 50 5 FEBAMM O=C(NCCCSc1ccc(F)cc1)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000024730427 539739158 /nfs/dbraw/zinc/73/91/58/539739158.db2.gz NPCIXNATXGOQKJ-UHFFFAOYSA-N -1 1 351.359 2.334 50 5 FEBAMM COc1ccc(NC(=O)c2cccc([N+](=O)[O-])c2)cc1[N-]S(C)(=O)=O ZINC000024840929 539742172 /nfs/dbraw/zinc/74/21/72/539742172.db2.gz PUHCXGCYEXANSB-UHFFFAOYSA-N -1 1 365.367 2.227 50 5 FEBAMM CCOC(=O)c1cccc(C(=O)[N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])n1 ZINC000003897693 204114491 /nfs/dbraw/zinc/11/44/91/204114491.db2.gz OYWRJNHQBXRTAM-UHFFFAOYSA-N -1 1 360.282 2.327 50 5 FEBAMM O=C(CSc1nccc(=O)[n-]1)Nc1ccc([N+](=O)[O-])cc1C(F)(F)F ZINC000015379103 539617467 /nfs/dbraw/zinc/61/74/67/539617467.db2.gz MQRJKVZPKFJCCO-UHFFFAOYSA-N -1 1 374.300 2.428 50 5 FEBAMM O=C1OCCN1c1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1 ZINC000072293454 541797602 /nfs/dbraw/zinc/79/76/02/541797602.db2.gz VLHVPOGRJZMGOV-UHFFFAOYSA-N -1 1 363.351 2.352 50 5 FEBAMM O=C(C(=C([O-])c1cccc([N+](=O)[O-])c1)n1ccccc1=O)N1CCCCC1 ZINC000000819361 206835460 /nfs/dbraw/zinc/83/54/60/206835460.db2.gz CZZHQCCMSAOTPE-QGZVFWFLSA-N -1 1 369.377 2.193 50 5 FEBAMM O=C1Cc2cc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3)cc3c2N1CCC3 ZINC000004270357 207009721 /nfs/dbraw/zinc/00/97/21/207009721.db2.gz YBOVNPCKRGXAOR-UHFFFAOYSA-N -1 1 373.390 2.231 50 5 FEBAMM CC1=C(C(=O)OC(C)C)[C@@H](c2ccc([O-])c([N+](=O)[O-])c2)n2ncnc2N1 ZINC000004199646 207007486 /nfs/dbraw/zinc/00/74/86/207007486.db2.gz ZCSWOIWKERHAAO-CQSZACIVSA-N -1 1 359.342 2.132 50 5 FEBAMM O=C1[C@H]2C(c3ccc([N+](=O)[O-])cc3)=NOC2=C([O-])N1c1ccc(F)cc1 ZINC000103613805 543115302 /nfs/dbraw/zinc/11/53/02/543115302.db2.gz DLCOVGZXKOQURS-DZGCQCFKSA-N -1 1 355.281 2.026 50 5 FEBAMM COC(=O)C1=C(C)Nc2[nH]c(=S)[n-]c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000004649832 207034036 /nfs/dbraw/zinc/03/40/36/207034036.db2.gz UPICHFWSBLXUSF-LLVKDONJSA-N -1 1 374.378 2.345 50 5 FEBAMM O=C(COC(=O)c1ccc([N+](=O)[O-])cc1Cl)[N-]C(=O)c1ccccc1 ZINC000007108070 539447671 /nfs/dbraw/zinc/44/76/71/539447671.db2.gz FWCHVCDCVMAOGG-UHFFFAOYSA-N -1 1 362.725 2.362 50 5 FEBAMM CCNC(=O)c1cc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)ccc1C ZINC000009191887 207260604 /nfs/dbraw/zinc/26/06/04/207260604.db2.gz XZPMKSCOSLJLNQ-UHFFFAOYSA-N -1 1 363.395 2.454 50 5 FEBAMM Cc1cnc([N+](=O)[O-])n1CCOC(=O)[N-]C(=O)c1ccccc1Cl ZINC000001422368 539341752 /nfs/dbraw/zinc/34/17/52/539341752.db2.gz ZRALNMUCRJEPKG-UHFFFAOYSA-N -1 1 352.734 2.320 50 5 FEBAMM O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)c2ccccc21 ZINC000012544121 539564530 /nfs/dbraw/zinc/56/45/30/539564530.db2.gz IACUOUOLJFTHNK-YLJYHZDGSA-N -1 1 363.373 2.328 50 5 FEBAMM O=C(CSc1ccc2c(c1)OCCO2)[N-]C(=O)c1cccc([N+](=O)[O-])c1 ZINC000007239003 539452164 /nfs/dbraw/zinc/45/21/64/539452164.db2.gz MVEHXAHFATTXRV-UHFFFAOYSA-N -1 1 374.374 2.415 50 5 FEBAMM CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3cccc([N+](=O)[O-])c3)ccc21 ZINC000001162054 210327572 /nfs/dbraw/zinc/32/75/72/210327572.db2.gz YLIUPMAYVGQWAQ-UHFFFAOYSA-N -1 1 361.379 2.305 50 5 FEBAMM COC(=O)C[C@@H](c1cccc([N+](=O)[O-])c1)c1c([O-])nc2ccccn2c1=O ZINC000205968659 570550376 /nfs/dbraw/zinc/55/03/76/570550376.db2.gz SLYRZFDOEWJXEH-ZDUSSCGKSA-N -1 1 369.333 2.003 50 5 FEBAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1cccc(NC(N)=O)c1 ZINC000029321861 539850908 /nfs/dbraw/zinc/85/09/08/539850908.db2.gz QKKAHEWIBHTJBL-UHFFFAOYSA-N -1 1 350.356 2.195 50 5 FEBAMM Cc1ccc(S(=O)(=O)[N-]c2ncc(C(F)(F)F)[nH]2)cc1[N+](=O)[O-] ZINC000225396831 548732988 /nfs/dbraw/zinc/73/29/88/548732988.db2.gz GALVCGOWJCNSQS-UHFFFAOYSA-N -1 1 350.278 2.446 50 5 FEBAMM COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000003239395 539360799 /nfs/dbraw/zinc/36/07/99/539360799.db2.gz YSLCCHPORMJMFG-UHFFFAOYSA-N -1 1 352.324 2.102 50 5 FEBAMM Cc1c([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cccc1[N+](=O)[O-] ZINC000002853770 539355200 /nfs/dbraw/zinc/35/52/00/539355200.db2.gz DYZVGVKYRUROMX-UHFFFAOYSA-N -1 1 350.352 2.475 50 5 FEBAMM Cc1ccc(N2C(=O)[C@H]3C(c4ccc([N+](=O)[O-])cc4)=NOC3=C2[O-])cc1 ZINC000018212119 220227973 /nfs/dbraw/zinc/22/79/73/220227973.db2.gz FAGLVIMPTPTPBH-GOEBONIOSA-N -1 1 351.318 2.196 50 5 FEBAMM COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(F)c(C(=O)[O-])c1 ZINC000003239398 539361068 /nfs/dbraw/zinc/36/10/68/539361068.db2.gz DSCVEQRADREGEE-UHFFFAOYSA-N -1 1 370.314 2.242 50 5 FEBAMM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(F)c([N+](=O)[O-])c2)cc1 ZINC000000854688 219332436 /nfs/dbraw/zinc/33/24/36/219332436.db2.gz QWZWIBSKPSYXBG-UHFFFAOYSA-N -1 1 353.331 2.493 50 5 FEBAMM O=C1[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@@H]32)c2ccccc21 ZINC000012544120 220005697 /nfs/dbraw/zinc/00/56/97/220005697.db2.gz IACUOUOLJFTHNK-XLIONFOSSA-N -1 1 363.373 2.328 50 5 FEBAMM Cc1cc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n(-c2nc(C)cc(=O)[n-]2)n1 ZINC000015881336 220170849 /nfs/dbraw/zinc/17/08/49/220170849.db2.gz OECVMTPUMYJCJF-UHFFFAOYSA-N -1 1 368.353 2.454 50 5 FEBAMM Cn1c([O-])c(C(=O)Nc2ccc([N+](=O)[O-])cc2O)c(=O)c2ccccc21 ZINC000017161084 220206556 /nfs/dbraw/zinc/20/65/56/220206556.db2.gz LSUVZSOGXSREBM-UHFFFAOYSA-N -1 1 355.306 2.110 50 5 FEBAMM Cn1c(=O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2O)c([O-])c2ccccc21 ZINC000017161084 220206562 /nfs/dbraw/zinc/20/65/62/220206562.db2.gz LSUVZSOGXSREBM-UHFFFAOYSA-N -1 1 355.306 2.110 50 5 FEBAMM O=C([N-]c1nnc(-c2ccccn2)o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000009428057 539502429 /nfs/dbraw/zinc/50/24/29/539502429.db2.gz OXDZAQTZXADKHA-UHFFFAOYSA-N -1 1 356.254 2.200 50 5 FEBAMM Cc1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])c([N+](=O)[O-])c1 ZINC000008729269 539490577 /nfs/dbraw/zinc/49/05/77/539490577.db2.gz QGAQBZXPMRSUQF-ZDUSSCGKSA-N -1 1 362.411 2.326 50 5 FEBAMM CS(=O)(=O)c1ccc2nc([N-]C(=O)c3ccc([N+](=O)[O-])o3)sc2c1 ZINC000002709744 539351775 /nfs/dbraw/zinc/35/17/75/539351775.db2.gz VIYLGMPPXSIESB-UHFFFAOYSA-N -1 1 367.364 2.453 50 5 FEBAMM CN(CCOc1ccccc1Cl)C(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000008775926 539492385 /nfs/dbraw/zinc/49/23/85/539492385.db2.gz WJQGSUJNLIBMSF-UHFFFAOYSA-N -1 1 351.746 2.088 50 5 FEBAMM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-] ZINC000005121318 539402733 /nfs/dbraw/zinc/40/27/33/539402733.db2.gz KZJUKNBVPHBONF-UHFFFAOYSA-N -1 1 366.351 2.175 50 5 FEBAMM CC(C)c1nnc([N-]C(=O)c2ccc(S(C)(=O)=O)c([N+](=O)[O-])c2)s1 ZINC000025323415 539755806 /nfs/dbraw/zinc/75/58/06/539755806.db2.gz UGTXFDPZDSNWIA-UHFFFAOYSA-N -1 1 370.412 2.226 50 5 FEBAMM Cn1c(=O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2O)c([O-])c2ccccc21 ZINC000100454801 222244507 /nfs/dbraw/zinc/24/45/07/222244507.db2.gz HNIHDLSPPIOXPI-UHFFFAOYSA-N -1 1 355.306 2.110 50 5 FEBAMM CN1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@@H]32)C(=O)[N-]C1=S ZINC000004623949 539389600 /nfs/dbraw/zinc/38/96/00/539389600.db2.gz WDROLQJGZOXBSS-DYVFJYSZSA-N -1 1 374.422 2.210 50 5 FEBAMM CC(C)N1C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(C)C2)C(=O)[N-]C1=S ZINC000008914526 539494816 /nfs/dbraw/zinc/49/48/16/539494816.db2.gz DWBONYDMBKLTQK-INIZCTEOSA-N -1 1 362.411 2.066 50 5 FEBAMM CN(CCOc1cccc(Cl)c1)C(=O)c1cc([N+](=O)[O-])c[n-]c1=O ZINC000028813974 539837569 /nfs/dbraw/zinc/83/75/69/539837569.db2.gz AYTSXFWZZHOZQX-UHFFFAOYSA-N -1 1 351.746 2.088 50 5 FEBAMM Cc1ccc([N+](=O)[O-])c(OCCOCCSc2nc(C)cc(=O)[n-]2)c1 ZINC000008750550 204344039 /nfs/dbraw/zinc/34/40/39/204344039.db2.gz PYGYRUOVDXUFAZ-UHFFFAOYSA-N -1 1 365.411 2.483 50 5 FEBAMM COc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1[N-]S(C)(=O)=O ZINC000029967729 539870533 /nfs/dbraw/zinc/87/05/33/539870533.db2.gz LKSHXMUIJWANST-UHFFFAOYSA-N -1 1 365.367 2.227 50 5 FEBAMM O=C1[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@H]32)c2ccccc21 ZINC000240786077 527055938 /nfs/dbraw/zinc/05/59/38/527055938.db2.gz IACUOUOLJFTHNK-FXAWDEMLSA-N -1 1 363.373 2.328 50 5 FEBAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(N)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000018707270 206324571 /nfs/dbraw/zinc/32/45/71/206324571.db2.gz ILQRWQVTNDDELN-UHFFFAOYSA-N -1 1 352.328 2.194 50 5 FEBAMM COc1ccc(C(=O)[N-]C(=O)COC(=O)c2cccc([N+](=O)[O-])c2C)cc1 ZINC000007738104 204305671 /nfs/dbraw/zinc/30/56/71/204305671.db2.gz OTGDWAIPIJRXCQ-UHFFFAOYSA-N -1 1 372.333 2.025 50 5 FEBAMM COc1ccc(C(=O)C=C([O-])C(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000100927915 543026433 /nfs/dbraw/zinc/02/64/33/543026433.db2.gz ZJZCDACAWDVYAW-UHFFFAOYSA-N -1 1 372.333 2.393 50 5 FEBAMM Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2C)n(-c2nc(C)cc(=O)[n-]2)n1 ZINC000015881335 539625222 /nfs/dbraw/zinc/62/52/22/539625222.db2.gz CMAVXTBUURKTBX-UHFFFAOYSA-N -1 1 368.353 2.041 50 5 FEBAMM COc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)ccc1[N-]S(C)(=O)=O ZINC000029967841 539870983 /nfs/dbraw/zinc/87/09/83/539870983.db2.gz PBVCPPHEACPQIP-UHFFFAOYSA-N -1 1 365.367 2.227 50 5 FEBAMM CC1=C(C(=O)OC(C)C)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)n2ncnc2N1 ZINC000004199649 204127724 /nfs/dbraw/zinc/12/77/24/204127724.db2.gz ZCSWOIWKERHAAO-AWEZNQCLSA-N -1 1 359.342 2.132 50 5 FEBAMM Cc1ccc(N2C(=O)[C@H]3C(c4cccc([N+](=O)[O-])c4)=NOC3=C2[O-])cc1 ZINC000103561846 543114543 /nfs/dbraw/zinc/11/45/43/543114543.db2.gz KDUOFNLMQJKNAU-GOEBONIOSA-N -1 1 351.318 2.196 50 5 FEBAMM COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1C ZINC000009338364 539501472 /nfs/dbraw/zinc/50/14/72/539501472.db2.gz XEIKGSOHUNVFHG-UHFFFAOYSA-N -1 1 366.351 2.411 50 5 FEBAMM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-] ZINC000004873065 207057611 /nfs/dbraw/zinc/05/76/11/207057611.db2.gz VVAXSHJYEWADGQ-UHFFFAOYSA-N -1 1 350.352 2.475 50 5 FEBAMM CCCCS(=O)(=O)c1nnc([N-]C(=O)c2ccccc2[N+](=O)[O-])s1 ZINC000011914786 207329201 /nfs/dbraw/zinc/32/92/01/207329201.db2.gz 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