smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c(F)c(F)c(C(=O)NC(=S)[N-]c2ccccc2[N+](=O)[O-])c(F)c1F ZINC000408626570 559222064 /nfs/dbraw/zinc/22/20/64/559222064.db2.gz IDTAVKJGGZRPSY-UHFFFAOYSA-N -1 3 403.313 3.287 40 5 HGBBHM CCOc1ccc(C(=O)[N-]c2cc([N+](=O)[O-])c(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-] ZINC000105394517 560871676 /nfs/dbraw/zinc/87/16/76/560871676.db2.gz LUHUMEMVFWVAMI-UHFFFAOYSA-N -1 3 406.307 3.071 40 5 HGBBHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1ccncc1 ZINC000102736317 560822380 /nfs/dbraw/zinc/82/23/80/560822380.db2.gz AFCTZKYPTZBVGN-AQNXPRMDSA-N -1 3 416.393 3.041 40 5 HGBBHM Cc1ccc(S(=O)(=O)[N-]c2ccc(OC3CCN(C)CC3)cc2)cc1[N+](=O)[O-] ZINC000216941415 568845076 /nfs/dbraw/zinc/84/50/76/568845076.db2.gz LOJQXFDGTGJMOW-UHFFFAOYSA-N -1 3 405.476 3.177 40 5 HGBBHM COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1n[n-]c(COc2ccccc2)n1 ZINC000014152587 560839019 /nfs/dbraw/zinc/83/90/19/560839019.db2.gz BMTVFWKEEHUEJY-UHFFFAOYSA-N -1 3 415.431 3.031 40 5 HGBBHM O=C(NC(=S)Nc1ccccc1[O-])c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000408624478 559221906 /nfs/dbraw/zinc/22/19/06/559221906.db2.gz UOUDNQLRQMRCAN-UHFFFAOYSA-N -1 3 400.460 3.418 40 5 HGBBHM COc1ccc(NC(=O)CSc2n[n-]c(COc3ccccc3)n2)c([N+](=O)[O-])c1 ZINC000014152585 560839047 /nfs/dbraw/zinc/83/90/47/560839047.db2.gz UTQAPHKTWUPKPL-UHFFFAOYSA-N -1 3 415.431 3.031 40 5 HGBBHM Cc1ccccc1OCC(=O)[N-]C(=S)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000017082387 569273028 /nfs/dbraw/zinc/27/30/28/569273028.db2.gz HMYRFDWDSLHHKH-UHFFFAOYSA-N -1 3 402.457 3.405 40 5 HGBBHM COc1ccc2nc(NC(=S)[N-]C(=O)COc3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000016227835 571309397 /nfs/dbraw/zinc/30/93/97/571309397.db2.gz KYBITDJFPQKNDI-UHFFFAOYSA-N -1 3 418.456 3.105 40 5 HGBBHM COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1n[n-]c(COc2ccccc2)n1 ZINC000408580177 559219340 /nfs/dbraw/zinc/21/93/40/559219340.db2.gz AZKDXPUDFJTCEQ-UHFFFAOYSA-N -1 3 415.431 3.031 40 5 HGBBHM Cc1ccc(C([O-])=C2[C@@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000008915415 569390879 /nfs/dbraw/zinc/39/08/79/569390879.db2.gz TUHGGHNGNPMCAZ-IIDMSEBBSA-N -1 3 423.347 3.007 40 5 HGBBHM Cc1ccc(C([O-])=C2[C@@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013582232 558845057 /nfs/dbraw/zinc/84/50/57/558845057.db2.gz TUHGGHNGNPMCAZ-RKVPGOIHSA-N -1 3 423.347 3.007 40 5 HGBBHM COc1cc(/C=C\c2onc(C)c2[N+](=O)[O-])cc(I)c1[O-] ZINC000408544939 559217158 /nfs/dbraw/zinc/21/71/58/559217158.db2.gz WFKYAMLECVWFPV-ARJAWSKDSA-N -1 3 402.144 3.380 40 5 HGBBHM COc1cc(NC(=O)CSc2n[n-]c(COc3ccccc3)n2)ccc1[N+](=O)[O-] ZINC000408555258 559218076 /nfs/dbraw/zinc/21/80/76/559218076.db2.gz WFSSGHUZHSELCT-UHFFFAOYSA-N -1 3 415.431 3.031 40 5 HGBBHM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(OC2CCN(C)CC2)cc1 ZINC000216947077 568847620 /nfs/dbraw/zinc/84/76/20/568847620.db2.gz FZTHIQGMJYBCCE-UHFFFAOYSA-N -1 3 405.476 3.177 40 5 HGBBHM COC(=O)c1c([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)sc2c1CCN(C)C2 ZINC000408566417 559218397 /nfs/dbraw/zinc/21/83/97/559218397.db2.gz NVYNLKLEYPTHCM-UHFFFAOYSA-N -1 3 409.851 3.337 40 5 HGBBHM O=C(Nc1ncc(C(F)(F)F)cc1Cl)c1n[n-]c([N+](=O)[O-])c1Br ZINC000020428842 568606762 /nfs/dbraw/zinc/60/67/62/568606762.db2.gz ZYTVGDYLLIVBEK-UHFFFAOYSA-N -1 3 414.525 3.400 40 5 HGBBHM O=C(Nc1ncc(C(F)(F)F)cc1Cl)c1[n-]nc([N+](=O)[O-])c1Br ZINC000020428842 568606765 /nfs/dbraw/zinc/60/67/65/568606765.db2.gz ZYTVGDYLLIVBEK-UHFFFAOYSA-N -1 3 414.525 3.400 40 5 HGBBHM O=C1[C@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1cccnc1 ZINC000102728720 560821274 /nfs/dbraw/zinc/82/12/74/560821274.db2.gz SIPUPZSEKHAJRB-AQNXPRMDSA-N -1 3 416.393 3.041 40 5 HGBBHM C[C@@H]1CC[C@@H]2[C@@H](C1)c1c([O-])c(C(=O)NCCN(C)C)cc([N+](=O)[O-])c1OC2(C)C ZINC000257298499 569397850 /nfs/dbraw/zinc/39/78/50/569397850.db2.gz RLZAZCHFHGSQMK-UMVBOHGHSA-N -1 3 405.495 3.283 40 5 HGBBHM O=C(COc1ccc([N+](=O)[O-])cc1)N1NC2=C(CCCCC2)[C@@]1([O-])C(F)(F)F ZINC000408562829 559219166 /nfs/dbraw/zinc/21/91/66/559219166.db2.gz DRQDEYGYBIXICN-CZUORRHYSA-N -1 3 401.341 3.003 40 5 HGBBHM O=C(C1CC1)N1CCc2cc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3Cl)ccc21 ZINC000225776587 568781553 /nfs/dbraw/zinc/78/15/53/568781553.db2.gz LLHBQUYEPSOVQH-UHFFFAOYSA-N -1 3 421.862 3.348 40 5 HGBBHM Cc1ccc(C([O-])=C2[C@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000013582238 558845111 /nfs/dbraw/zinc/84/51/11/558845111.db2.gz TUHGGHNGNPMCAZ-VKJFTORMSA-N -1 3 423.347 3.007 40 5 HGBBHM O=C(COc1ccc([N+](=O)[O-])cc1)N1NC2=C(CCCCC2)[C@]1([O-])C(F)(F)F ZINC000408562828 559218187 /nfs/dbraw/zinc/21/81/87/559218187.db2.gz DRQDEYGYBIXICN-CJNGLKHVSA-N -1 3 401.341 3.003 40 5 HGBBHM CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3Cl)ccc21 ZINC000225557587 568773308 /nfs/dbraw/zinc/77/33/08/568773308.db2.gz LVVQDPYTSFNDJA-UHFFFAOYSA-N -1 3 409.851 3.348 40 5 HGBBHM O=C(COc1ccc([N+](=O)[O-])cc1)N1NC2=C(CCCCC2)[C@]1([O-])C(F)(F)F ZINC000408562827 559218762 /nfs/dbraw/zinc/21/87/62/559218762.db2.gz DRQDEYGYBIXICN-BBRMVZONSA-N -1 3 401.341 3.003 40 5 HGBBHM Cc1ccc(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c([O-])c1 ZINC000408626437 559222076 /nfs/dbraw/zinc/22/20/76/559222076.db2.gz HIUIBWHMXAGLJK-UHFFFAOYSA-N -1 3 400.460 3.336 40 5 HGBBHM CCn1c(SCC(=O)Nc2ccc(F)c([N+](=O)[O-])c2)nnc1-c1ccccc1[O-] ZINC000409412312 559249693 /nfs/dbraw/zinc/24/96/93/559249693.db2.gz HZRFKCBTNZPKNY-UHFFFAOYSA-N -1 3 417.422 3.449 40 5 HGBBHM CCc1nnc2sc(-c3ccc(OC)c([N-]C(=O)c4ccc([N+](=O)[O-])o4)c3)nn12 ZINC000010010273 569394933 /nfs/dbraw/zinc/39/49/33/569394933.db2.gz QQCOJRBWWVTFCI-UHFFFAOYSA-N -1 3 414.403 3.177 40 5 HGBBHM CCOc1cc(C=Cc2[n-]c3ncnn3c(=O)c2[N+](=O)[O-])cc(Cl)c1OCC ZINC000016688373 569070530 /nfs/dbraw/zinc/07/05/30/569070530.db2.gz DCOMOWDGFQOZEQ-AATRIKPKSA-N -1 3 405.798 3.359 40 5 HGBBHM Cc1ccc(NC(=O)CSc2n[n-]c(COc3ccccc3F)n2)cc1[N+](=O)[O-] ZINC000408582466 559220143 /nfs/dbraw/zinc/22/01/43/559220143.db2.gz OGJIDFDVFYKHMS-UHFFFAOYSA-N -1 3 417.422 3.470 40 5 HGBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1cccnc1 ZINC000102728716 560821279 /nfs/dbraw/zinc/82/12/79/560821279.db2.gz SIPUPZSEKHAJRB-ZCNNSNEGSA-N -1 3 416.393 3.041 40 5 HGBBHM Cc1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)ccc1N1CCCC1=O ZINC000020104867 568588003 /nfs/dbraw/zinc/58/80/03/568588003.db2.gz FSFYULKRCSBFAC-UHFFFAOYSA-N -1 3 409.851 3.484 40 5 HGBBHM O=C(COc1ccc([N+](=O)[O-])cc1)N1NC2=C(CCCCC2)[C@@]1([O-])C(F)(F)F ZINC000408562830 559218634 /nfs/dbraw/zinc/21/86/34/559218634.db2.gz DRQDEYGYBIXICN-XJKSGUPXSA-N -1 3 401.341 3.003 40 5 HGBBHM CCn1c(=O)sc2cc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3Cl)ccc21 ZINC000225695326 568779055 /nfs/dbraw/zinc/77/90/55/568779055.db2.gz ZFVBTVACUORONI-UHFFFAOYSA-N -1 3 413.864 3.445 40 5 HGBBHM O=C1[C@@H]2C(=C([O-])N1c1ccc([N+](=O)[O-])cc1)ON(c1ccccc1)[C@@H]2c1ccncc1 ZINC000102736314 560822408 /nfs/dbraw/zinc/82/24/08/560822408.db2.gz AFCTZKYPTZBVGN-ZCNNSNEGSA-N -1 3 416.393 3.041 40 5 HGBBHM COc1ccc(NC(=O)CSc2nnc(-c3ccccc3[O-])o2)c([N+](=O)[O-])c1 ZINC000006924662 569182524 /nfs/dbraw/zinc/18/25/24/569182524.db2.gz VOORIQLDSAMXHO-UHFFFAOYSA-N -1 3 402.388 3.090 40 5 HGBBHM COC(=O)c1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)ccc1Cl ZINC000223833985 569031776 /nfs/dbraw/zinc/03/17/76/569031776.db2.gz VWWDNBUODQEASS-UHFFFAOYSA-N -1 3 405.215 3.489 40 5 HGBBHM O=C(NC(=S)[N-]c1ccccc1[N+](=O)[O-])c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000017090264 569273762 /nfs/dbraw/zinc/27/37/62/569273762.db2.gz FKDSGVWOPVUDBS-UHFFFAOYSA-N -1 3 415.431 3.230 40 5 HGBBHM COC(=O)c1c([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)sc2c1CCN(C)C2 ZINC000408564335 559218382 /nfs/dbraw/zinc/21/83/82/559218382.db2.gz WKTFXXGPKAFARV-UHFFFAOYSA-N -1 3 409.851 3.337 40 5 HGBBHM Cc1ccc(C([O-])=C2[C@H](c3cccc([N+](=O)[O-])c3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000001155248 568774277 /nfs/dbraw/zinc/77/42/77/568774277.db2.gz TUHGGHNGNPMCAZ-RVKKMQEKSA-N -1 3 423.347 3.007 40 5 HGBBHM CC(=O)N1CCCc2cc(S(=O)(=O)[N-]c3cc([N+](=O)[O-])ccc3Cl)ccc21 ZINC000223848288 569031843 /nfs/dbraw/zinc/03/18/43/569031843.db2.gz LSMQWSUNCSRTNK-UHFFFAOYSA-N -1 3 409.851 3.348 40 5 HGBBHM COc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccccc2[O-])o1 ZINC000006906674 569177449 /nfs/dbraw/zinc/17/74/49/569177449.db2.gz CLVXMXXJGRAOFW-UHFFFAOYSA-N -1 3 402.388 3.090 40 5 HGBBHM O=C([N-]c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1c(F)c(F)c(F)c(F)c1F ZINC000008902390 569390839 /nfs/dbraw/zinc/39/08/39/569390839.db2.gz BQHQQHJJKBBDDI-UHFFFAOYSA-N -1 3 417.290 3.379 40 5 HGBBHM