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([O-])[C@@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1Cc1cc(F)ccc1[N+](=O)[O-] ZINC000852736716 969289473 /nfs/dbraw/zinc/28/94/73/969289473.db2.gz NVVUCUUMNZMLDP-PWSUYJOCSA-N -2 0 393.293 1.830 20 5 GDBDRL CC(C)(CNC(=O)c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1[O-])C(=O)[O-] ZINC001590758649 990561948 /nfs/dbraw/zinc/56/19/48/990561948.db2.gz MVNLMESSSQGWOJ-UHFFFAOYSA-N -2 0 382.760 1.980 20 5 GDBDRL Cc1cc(Cl)c([N+](=O)[O-])cc1S(=O)(=O)NC[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000274965088 532247860 /nfs/dbraw/zinc/24/78/60/532247860.db2.gz JRUBUKOKIOVGTR-SSDOTTSWSA-N -2 0 380.762 1.010 20 5 GDBDRL Cn1c(=O)oc2ccc([N-]S(=O)(=O)c3ccc(C(=O)[O-])cc3[N+](=O)[O-])cc21 ZINC000739003687 599816239 /nfs/dbraw/zinc/81/62/39/599816239.db2.gz LLKOSPLIFJCLIS-UHFFFAOYSA-N -2 0 393.333 1.539 20 5 GDBDRL Cc1c(Cl)cc(S(=O)(=O)[N-]C(=O)CCCN(C)C(=O)[O-])cc1[N+](=O)[O-] ZINC000738292079 599912373 /nfs/dbraw/zinc/91/23/73/599912373.db2.gz YNCBBRBETIOYAT-UHFFFAOYSA-N -2 0 393.805 1.752 20 5 GDBDRL O=C([O-])c1ccc(S(=O)(=O)[N-]c2cnn(CC(F)(F)F)c2)c([N+](=O)[O-])c1 ZINC000740187448 600482779 /nfs/dbraw/zinc/48/27/79/600482779.db2.gz LCBPKCGVGHONEF-UHFFFAOYSA-N -2 0 394.287 1.853 20 5 GDBDRL O=C([O-])CCCS(=O)(=O)[N-]C(=O)c1ccc(Br)cc1[N+](=O)[O-] ZINC000833228482 601240504 /nfs/dbraw/zinc/24/05/04/601240504.db2.gz PRONFGQOWGEGIR-UHFFFAOYSA-N -2 0 395.187 1.282 20 5 GDBDRL Cn1cnc2cc([N-]S(=O)(=O)c3ccc(C(=O)[O-])cc3[N+](=O)[O-])ccc21 ZINC000833058085 601340184 /nfs/dbraw/zinc/34/01/84/601340184.db2.gz DWYMZJMRSAUSEH-UHFFFAOYSA-N -2 0 376.350 1.981 20 5 GDBDRL CCN(CC(=O)[N-]S(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000739395401 602865204 /nfs/dbraw/zinc/86/52/04/602865204.db2.gz OEYHTYWJUXHFGD-UHFFFAOYSA-N -2 0 379.778 1.361 20 5 GDBDRL O=C([O-])N[C@H]1CCC[C@@H](C(=O)[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)C1 ZINC000832326746 604211812 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VLHIBYWQDSFDLC-UHFFFAOYSA-N -2 0 380.334 1.721 20 5 GDBDRL O=C([O-])c1cccc(CNS(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)c1 ZINC000580632956 601993720 /nfs/dbraw/zinc/99/37/20/601993720.db2.gz SITRAFDHIPKFDS-UHFFFAOYSA-N -2 0 394.361 1.543 20 5 GDBDRL Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]c1nnc(CCCC(=O)[O-])s1 ZINC000832905740 602105104 /nfs/dbraw/zinc/10/51/04/602105104.db2.gz RZCFZJQYYUUDFA-UHFFFAOYSA-N -2 0 386.411 1.963 20 5 GDBDRL O=C([O-])c1cc([N+](=O)[O-])cc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(F)c2)c1 ZINC000533170032 602321890 /nfs/dbraw/zinc/32/18/90/602321890.db2.gz PZIGHKUOLMAAII-UHFFFAOYSA-N -3 0 384.297 1.931 20 5 GDBDRL O=C([O-])N[C@H]1CC[C@H](C(=O)[N-]S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)C1 ZINC000832277515 604267668 /nfs/dbraw/zinc/26/76/68/604267668.db2.gz JBNSLNHXTAQGKP-RYUDHWBXSA-N -2 0 385.398 1.020 20 5 GDBDRL O=C([O-])CCCS(=O)(=O)[N-]C(=O)c1cc(Br)cc([N+](=O)[O-])c1 ZINC000833228143 604655155 /nfs/dbraw/zinc/65/51/55/604655155.db2.gz HRUOQELYAORXEL-UHFFFAOYSA-N -2 0 395.187 1.282 20 5 GDBDRL O=C([O-])c1ccc(C(=O)[N-]S(=O)(=O)Cc2ccc([N+](=O)[O-])cc2)cc1F ZINC000833148741 604879762 /nfs/dbraw/zinc/87/97/62/604879762.db2.gz QSBMBVWCUBFMRZ-UHFFFAOYSA-N -2 0 382.325 1.692 20 5 GDBDRL O=C([O-])NCCc1nc([N-]S(=O)(=O)c2ccc(Cl)cc2[N+](=O)[O-])no1 ZINC000834245342 605414776 /nfs/dbraw/zinc/41/47/76/605414776.db2.gz QFJJSTVKENFUKQ-UHFFFAOYSA-N -2 0 391.749 1.242 20 5 GDBDRL O=C([O-])N[C@H]1CCC[C@H](C(=O)[N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1 ZINC000834167261 605914133 /nfs/dbraw/zinc/91/41/33/605914133.db2.gz BJFNPFKLHXENRW-IUCAKERBSA-N -2 0 389.361 1.365 20 5 GDBDRL Cc1c(Cl)cc(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@H](C(=O)[O-])C2)cc1[N+](=O)[O-] ZINC000863953016 655884456 /nfs/dbraw/zinc/88/44/56/655884456.db2.gz MQWSCYWYRSUCEP-BDAKNGLRSA-N -2 0 390.801 1.862 20 5 GDBDRL Cc1cc(S(=O)(=O)[N-]C(=O)[C@@H](C(=O)[O-])C2CCCC2)cc([N+](=O)[O-])c1C ZINC000863953012 939243972 /nfs/dbraw/zinc/24/39/72/939243972.db2.gz MJDOBEQGNBQBPE-AWEZNQCLSA-N -2 0 384.410 1.908 20 5 GDBDRL COC(=O)C1CC2(C1)CN(C(=O)c1ccc([N+](=O)[O-])c([O-])c1)C[C@@H]2C(=O)[O-] ZINC001593821089 955036951 /nfs/dbraw/zinc/03/69/51/955036951.db2.gz WFOQIWYLJJZDJC-VVHFOWEKSA-N -2 0 378.337 1.026 20 5 GDBDRL Cc1cc(S(=O)(=O)[N-]C(=O)c2ccc(OCC(=O)[O-])cc2)ccc1[N+](=O)[O-] ZINC000738480122 600204093 /nfs/dbraw/zinc/20/40/93/600204093.db2.gz ZBWMIQJFOKAXNF-UHFFFAOYSA-N -2 0 394.361 1.485 20 5 GDBDRL C[S@](=O)c1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2[N+](=O)[O-])c1 ZINC000738179033 600391873 /nfs/dbraw/zinc/39/18/73/600391873.db2.gz FUZIPYQBIFIFKN-DEOSSOPVSA-N -2 0 384.391 1.831 20 5 GDBDRL O=C([O-])COc1ccc(C(=O)[N-]S(=O)(=O)c2cc([N+](=O)[O-])cs2)cc1 ZINC000739824861 600440610 /nfs/dbraw/zinc/44/06/10/600440610.db2.gz ZJCZNXADJBBERG-UHFFFAOYSA-N -2 0 386.363 1.238 20 5 GDBDRL CCCc1c(C(=O)[N-]S(=O)(=O)c2ccc([N+](=O)[O-])nc2)[nH]c(C)c1C(=O)[O-] ZINC000829562487 601143537 /nfs/dbraw/zinc/14/35/37/601143537.db2.gz GUAFJRSDROZZEM-UHFFFAOYSA-N -2 0 396.381 1.396 20 5 GDBDRL COC(=O)c1cc([N-]S(=O)(=O)c2csnc2C(=O)[O-])cc([N+](=O)[O-])c1 ZINC000831327370 601484865 /nfs/dbraw/zinc/48/48/65/601484865.db2.gz JLEWTRQDMWFGQR-UHFFFAOYSA-N -2 0 387.351 1.337 20 5 GDBDRL O=C([O-])c1sccc1S(=O)(=O)[N-]C(=O)CCc1cccc([N+](=O)[O-])c1 ZINC000833102991 601598282 /nfs/dbraw/zinc/59/82/82/601598282.db2.gz ZARXIGVYTNXMSX-UHFFFAOYSA-N -2 0 384.391 1.792 20 5 GDBDRL O=C([O-])Nc1cc(C(=O)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])ccc1F ZINC000740696441 602566030 /nfs/dbraw/zinc/56/60/30/602566030.db2.gz CGMSDQRKSLGENM-UHFFFAOYSA-N -2 0 383.313 1.943 20 5 GDBDRL O=C([O-])NC[C@H](C(=O)[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccccc1 ZINC000832414338 604210131 /nfs/dbraw/zinc/21/01/31/604210131.db2.gz IRUAEQKYSJIDQQ-LBPRGKRZSA-N -2 0 393.377 1.451 20 5 GDBDRL CC(C)C[C@@H](NC(=O)[O-])C(=O)[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1F ZINC000824210231 605268645 /nfs/dbraw/zinc/26/86/45/605268645.db2.gz DEGBTIJHANBXOP-SNVBAGLBSA-N -2 0 377.350 1.221 20 5 GDBDRL C/C(=C/C(=O)[N-]S(=O)(=O)N1CCC(C(=O)[O-])CC1)c1ccc([N+](=O)[O-])cc1 ZINC000833381835 605482277 /nfs/dbraw/zinc/48/22/77/605482277.db2.gz JSURMYSPOMHUIG-KHPPLWFESA-N -2 0 397.409 1.156 20 5 GDBDRL COCC[C@H]([N-]S(=O)(=O)c1c(Cl)cc(Cl)cc1[N+](=O)[O-])C(=O)[O-] ZINC000548205082 650535090 /nfs/dbraw/zinc/53/50/90/650535090.db2.gz DNCKAVQORRLPSQ-QMMMGPOBSA-N -2 0 387.197 1.670 20 5 GDBDRL O=C(N[C@H]1C[C@@H](C(=O)[O-])C1)c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1[O-] ZINC001574591762 962125588 /nfs/dbraw/zinc/12/55/88/962125588.db2.gz AYQWQZDAPAJOCQ-OTSSQURYSA-N -2 0 380.744 1.733 20 5 GDBDRL CC(C)[C@H](NC(=O)c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1[O-])C(=O)[O-] ZINC001588958926 962614323 /nfs/dbraw/zinc/61/43/23/962614323.db2.gz ZDSBRINLAIIAKX-LBPRGKRZSA-N -2 0 382.760 1.979 20 5 GDBDRL C[C@H](NS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)C(=O)[O-] ZINC001593337861 994927488 /nfs/dbraw/zinc/92/74/88/994927488.db2.gz YBZGNVUJHUSCBL-FZMZJTMJSA-N -2 0 394.405 1.911 20 5 GDBDRL CCOc1cccc([N+](=O)[O-])c1C(=O)[N-]c1nnc([N-]S(C)(=O)=O)s1 ZINC000280768779 531537345 /nfs/dbraw/zinc/53/73/45/531537345.db2.gz BNRMDARZAIWTNT-UHFFFAOYSA-N -2 0 387.399 1.469 20 5 GDBDRL O=C([O-])[C@@H]1CCN(S(=O)(=O)c2cc(Cl)ccc2[N+](=O)[O-])C[C@@H]1C(=O)[O-] ZINC000275185693 532274166 /nfs/dbraw/zinc/27/41/66/532274166.db2.gz XFCYURPNYDCFIX-BDAKNGLRSA-N -2 0 392.773 1.044 20 5 GDBDRL CCC1=C(C(=O)[O-])[C@H](c2ccc(OCC(=O)[O-])c([N+](=O)[O-])c2)NC(=S)N1 ZINC000736931809 600051665 /nfs/dbraw/zinc/05/16/65/600051665.db2.gz IWBJQTUXAPGONQ-ZDUSSCGKSA-N -2 0 381.366 1.326 20 5 GDBDRL Cc1ccc([N+](=O)[O-])c(C(=O)[N-]S(=O)(=O)Cc2ccc(C(=O)[O-])cc2)c1 ZINC000832957863 600943847 /nfs/dbraw/zinc/94/38/47/600943847.db2.gz OMOYEBOYFMXLQJ-UHFFFAOYSA-N -2 0 378.362 1.861 20 5 GDBDRL O=C([O-])c1ccc(C(=O)[N-]S(=O)(=O)CCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000821544538 601900375 /nfs/dbraw/zinc/90/03/75/601900375.db2.gz TXNWYUJYZRXVJT-UHFFFAOYSA-N -2 0 378.362 1.595 20 5 GDBDRL 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C[C@](CNS(=O)(=O)c1cc(Cl)ccc1[N+](=O)[O-])(CC(=O)[O-])C(=O)[O-] ZINC000776584771 654697354 /nfs/dbraw/zinc/69/73/54/654697354.db2.gz NYVJNLDGEDDCGT-GFCCVEGCSA-N -2 0 380.762 1.092 20 5 GDBDRL CC(C)(C)C[C@H](O)[C@H]([N-]S(=O)(=O)c1c(F)cccc1[N+](=O)[O-])C(=O)[O-] ZINC000821247736 655424975 /nfs/dbraw/zinc/42/49/75/655424975.db2.gz IHYSRLHHQJQMAH-QWRGUYRKSA-N -2 0 378.378 1.263 20 5 GDBDRL CC(C)(C)[C@H](C(=O)[O-])C(=O)[N-]S(=O)(=O)c1c(Cl)cccc1[N+](=O)[O-] ZINC000863953918 655884588 /nfs/dbraw/zinc/88/45/88/655884588.db2.gz DSFRHHJLSAKHLM-VIFPVBQESA-N -2 0 378.790 1.800 20 5 GDBDRL Cc1c(Cl)cc(S(=O)(=O)[N-]C(=O)[C@@H](C(=O)[O-])C(C)C)cc1[N+](=O)[O-] ZINC000863953165 655884599 /nfs/dbraw/zinc/88/45/99/655884599.db2.gz OFGRFJZNRBWFSG-NSHDSACASA-N -2 0 378.790 1.718 20 5 GDBDRL CCO[C@@H]1C[C@@]([N-]S(=O)(=O)c2c(F)cccc2[N+](=O)[O-])(C(=O)[O-])C1(C)C ZINC000275768247 962840898 /nfs/dbraw/zinc/84/08/98/962840898.db2.gz SQFJYRCMBXEOMY-IAQYHMDHSA-N -2 0 390.389 1.671 20 5 GDBDRL COc1cc(S(=O)(=O)[N-]C(=O)c2ccc(NC(=O)[O-])cc2)ccc1[N+](=O)[O-] ZINC000832097578 979040009 /nfs/dbraw/zinc/04/00/09/979040009.db2.gz HRKYTZLIIGYXEV-UHFFFAOYSA-N -2 0 395.349 1.812 20 5 GDBDRL C[C@@H](NS(=O)(=O)c1ccc([O-])c([N+](=O)[O-])c1)[C@@H](Cc1ccccc1)C(=O)[O-] ZINC001593337860 994927135 /nfs/dbraw/zinc/92/71/35/994927135.db2.gz YBZGNVUJHUSCBL-BXUZGUMPSA-N -2 0 394.405 1.911 20 5 GDBDRL C[C@]1([N-]C(=O)C(F)(F)F)CCN(c2ccc(CC(=O)[O-])cc2[N+](=O)[O-])C1 ZINC001594051633 997745105 /nfs/dbraw/zinc/74/51/05/997745105.db2.gz HRCYGIOTLQYWEI-AWEZNQCLSA-N -2 0 375.303 1.869 20 5 GDBDRL Cc1c(Cl)cc(S(=O)(=O)N[C@H](CCCC(=O)[O-])C(=O)[O-])cc1[N+](=O)[O-] ZINC000278758328 531386434 /nfs/dbraw/zinc/38/64/34/531386434.db2.gz RPQDFLAJLKATJQ-SNVBAGLBSA-N -2 0 394.789 1.543 20 5 GDBDRL Cc1cc(Cl)c(S(=O)(=O)NC[C@@H](CC(=O)[O-])C(=O)[O-])cc1[N+](=O)[O-] ZINC000275064459 532259375 /nfs/dbraw/zinc/25/93/75/532259375.db2.gz ZOXVRMRACNTZJR-SSDOTTSWSA-N -2 0 380.762 1.010 20 5 GDBDRL Cc1cc(S(=O)(=O)[N-]C(=O)CCSCC(=O)[O-])cc([N+](=O)[O-])c1C ZINC000738479547 599797075 /nfs/dbraw/zinc/79/70/75/599797075.db2.gz RWWXXOJOZQYDBE-UHFFFAOYSA-N -2 0 376.412 1.224 20 5 GDBDRL Cc1cc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2[N+](=O)[O-])ccc1C(N)=O ZINC000738463666 600069983 /nfs/dbraw/zinc/06/99/83/600069983.db2.gz OVIRWZFLLXPMKS-UHFFFAOYSA-N -2 0 379.350 1.501 20 5 GDBDRL COC(=O)c1cc(NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)ccc1C(=O)[O-] ZINC000831328813 600689340 /nfs/dbraw/zinc/68/93/40/600689340.db2.gz ZODVPESHOPNZGL-UHFFFAOYSA-N -2 0 396.333 1.586 20 5 GDBDRL COC(=O)c1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])n(C)c2)cc([N+](=O)[O-])c1 ZINC000438710235 600817043 /nfs/dbraw/zinc/81/70/43/600817043.db2.gz ADFOFLIOZVNLPF-UHFFFAOYSA-N -2 0 383.338 1.219 20 5 GDBDRL Nc1cc(Cl)c(S(=O)(=O)[N-]C(=O)c2ccc(C(=O)[O-])cc2)cc1[N+](=O)[O-] ZINC000833090934 601599137 /nfs/dbraw/zinc/59/91/37/601599137.db2.gz XCWGCFTYAPIJPY-UHFFFAOYSA-N -2 0 399.768 1.647 20 5 GDBDRL C[C@H]1OC(C)(C)N(C(=O)[O-])[C@@H]1C[N-]S(=O)(=O)c1c(F)cccc1[N+](=O)[O-] ZINC000739204834 603153727 /nfs/dbraw/zinc/15/37/27/603153727.db2.gz DNOABULMYRDCQI-LDYMZIIASA-N -2 0 391.377 1.516 20 5 GDBDRL Cc1cc(S(=O)(=O)[N-]C(=O)[C@@H]2CC[C@@H](NC(=O)[O-])C2)cc([N+](=O)[O-])c1C ZINC000830133158 604211052 /nfs/dbraw/zinc/21/10/52/604211052.db2.gz OHOLLGCDQJUFJF-GHMZBOCLSA-N -2 0 385.398 1.453 20 5 GDBDRL Cc1c(Cl)cc(S(=O)(=O)[N-]C(=O)[C@@H](C)CN(C)C(=O)[O-])cc1[N+](=O)[O-] ZINC000829867630 604252295 /nfs/dbraw/zinc/25/22/95/604252295.db2.gz PVNOTVLYVYULRW-ZETCQYMHSA-N -2 0 393.805 1.607 20 5 GDBDRL COc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)[O-])c(OC)n1 ZINC000833733516 605327273 /nfs/dbraw/zinc/32/72/73/605327273.db2.gz SLFFQCQOCQDNRO-UHFFFAOYSA-N -2 0 383.338 1.506 20 5 GDBDRL O=C([O-])c1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]c1ccc2c(c1)OCC(=O)N2 ZINC000833785921 605329038 /nfs/dbraw/zinc/32/90/38/605329038.db2.gz FFSDAENZKKJDGA-UHFFFAOYSA-N -2 0 393.333 1.425 20 5 GDBDRL O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(-c3nn[nH]n3)c2)ccc1[N+](=O)[O-] ZINC000823387676 607154117 /nfs/dbraw/zinc/15/41/17/607154117.db2.gz UGMSSMXKFXTQFB-UHFFFAOYSA-N -2 0 390.337 1.274 20 5 GDBDRL CC(C)n1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nnn[n-]2)cn1 ZINC000820211467 607154921 /nfs/dbraw/zinc/15/49/21/607154921.db2.gz NYXYVRQCNLXJLC-UHFFFAOYSA-N -2 0 378.374 1.353 20 5 GDBDRL O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cnc(C3CC3)nc2)c1-c1nnn[n-]1 ZINC000823648582 607156034 /nfs/dbraw/zinc/15/60/34/607156034.db2.gz XFSYHDOMPYIANB-UHFFFAOYSA-N -2 0 388.369 1.243 20 5 GDBDRL COC(=O)c1csc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C(=O)[O-])c1 ZINC000548540851 650550645 /nfs/dbraw/zinc/55/06/45/650550645.db2.gz BRSREOFUMPXAMW-UHFFFAOYSA-N -2 0 386.363 1.942 20 5 GDBDRL O=C([O-])CC[C@H](C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])s1)C(F)(F)F ZINC000596034509 652435234 /nfs/dbraw/zinc/43/52/34/652435234.db2.gz HELQBQCYAROWTG-ZCFIWIBFSA-N -2 0 376.334 1.978 20 5 GDBDRL Cc1ncsc1[C@H]([N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-])C(=O)[O-] ZINC000787318446 654963416 /nfs/dbraw/zinc/96/34/16/654963416.db2.gz FCNUTSGDAQWQTE-VIFPVBQESA-N -2 0 375.359 1.603 20 5 GDBDRL