smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccsc1S(=O)(=O)[N-]c1ccnn1-c1cccc(Cl)c1 ZINC000159590801 495765343 /nfs/dbraw/zinc/76/53/43/495765343.db2.gz MWTLLOLFZLOWPN-UHFFFAOYSA-N -1 0 369.855 3.397 20 70 FGIDRM Cc1ccc([N-]S(=O)(=O)c2cc(N(C)C)ccc2Br)nc1 ZINC000159606425 495768881 /nfs/dbraw/zinc/76/88/81/495768881.db2.gz VSQCDZLUFHDTQR-UHFFFAOYSA-N -1 0 370.272 3.019 20 70 FGIDRM CCOC(=O)c1ccc(F)c(C)c1[N-]S(=O)(=O)Cc1ccccc1F ZINC000161258768 496139789 /nfs/dbraw/zinc/13/97/89/496139789.db2.gz DVBXTGNFENSRNN-UHFFFAOYSA-N -1 0 369.389 3.392 20 70 FGIDRM O=S(=O)([N-]c1nnc(-c2ccsc2)s1)c1ccc2c(c1)CCO2 ZINC000159932547 495844043 /nfs/dbraw/zinc/84/40/43/495844043.db2.gz MEWBUPUYLAVXOX-UHFFFAOYSA-N -1 0 365.461 3.002 20 70 FGIDRM C[C@@H](Cc1ccc(O)cc1)N(C)C(=O)c1nn(-c2ccc(F)cc2)cc1[O-] ZINC000160427186 495960620 /nfs/dbraw/zinc/96/06/20/495960620.db2.gz VTMLELZRNJULHV-ZDUSSCGKSA-N -1 0 369.396 3.126 20 70 FGIDRM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccccc1O[C@H]1CCOC1 ZINC000161021006 496086866 /nfs/dbraw/zinc/08/68/66/496086866.db2.gz OPAYIYSEMKGEKG-AWEZNQCLSA-N -1 0 351.399 3.103 20 70 FGIDRM O=S(=O)([N-]c1ccccc1O[C@H]1CCOC1)c1cc(F)ccc1Cl ZINC000161046209 496092249 /nfs/dbraw/zinc/09/22/49/496092249.db2.gz QMXJYIXKOCRYBX-LBPRGKRZSA-N -1 0 371.817 3.448 20 70 FGIDRM Cc1ccc([N-]S(=O)(=O)c2ccc(C(C)(C)C)s2)cc1C(N)=O ZINC000161352438 496157073 /nfs/dbraw/zinc/15/70/73/496157073.db2.gz OZEQJZVRAWBDFS-UHFFFAOYSA-N -1 0 352.481 3.254 20 70 FGIDRM COc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccsc3)s2)cc1 ZINC000159910898 495838923 /nfs/dbraw/zinc/83/89/23/495838923.db2.gz RQKIYZJRSUSFDF-UHFFFAOYSA-N -1 0 353.450 3.076 20 70 FGIDRM CCCCn1ncc([N-]S(=O)(=O)c2ccc(NC(=O)CC)cc2)c1C ZINC000160193662 495905507 /nfs/dbraw/zinc/90/55/07/495905507.db2.gz RPTUHDSCQKAKBA-UHFFFAOYSA-N -1 0 364.471 3.141 20 70 FGIDRM O=S(=O)([N-]c1ccn(CC(F)(F)F)n1)c1cccc2ccccc21 ZINC000160239221 495916116 /nfs/dbraw/zinc/91/61/16/495916116.db2.gz MQGGAECRCRZSDL-UHFFFAOYSA-N -1 0 355.341 3.399 20 70 FGIDRM CCCN1C(=O)N=NC1S(=O)(=O)Cc1ccc(-c2ccccc2)cc1 ZINC000160923461 496067689 /nfs/dbraw/zinc/06/76/89/496067689.db2.gz PWVJYRMTIFRIJO-UHFFFAOYSA-N -1 0 357.435 3.035 20 70 FGIDRM CC(=O)Nc1cc(S(=O)(=O)[N-]c2nccc3sccc32)ccc1C ZINC000160921796 496067860 /nfs/dbraw/zinc/06/78/60/496067860.db2.gz AANWLMHPHBTNQY-UHFFFAOYSA-N -1 0 361.448 3.364 20 70 FGIDRM Cc1cc(S(=O)(=O)[N-]c2ccccc2O[C@@H]2CCOC2)ccc1F ZINC000161025851 496088041 /nfs/dbraw/zinc/08/80/41/496088041.db2.gz ZDRWYRMNRDBGMX-CYBMUJFWSA-N -1 0 351.399 3.103 20 70 FGIDRM CCOC(=O)c1ccc(F)c(C)c1[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000161239535 496134565 /nfs/dbraw/zinc/13/45/65/496134565.db2.gz RADHQTBOYRMAMH-UHFFFAOYSA-N -1 0 373.352 3.390 20 70 FGIDRM CCC(=O)c1cccc(S(=O)(=O)[N-]c2cc(F)ccc2-n2cccn2)c1 ZINC000160002905 495860443 /nfs/dbraw/zinc/86/04/43/495860443.db2.gz DVHQEPQOYHXJPZ-UHFFFAOYSA-N -1 0 373.409 3.405 20 70 FGIDRM CCc1ccc(S(=O)(=O)Nc2cccc(C(=O)NC)c2C)cc1CC ZINC000160049721 495872147 /nfs/dbraw/zinc/87/21/47/495872147.db2.gz HNKUOKUSAGCLIR-UHFFFAOYSA-N -1 0 360.479 3.280 20 70 FGIDRM Cc1[nH]nc([N-]S(=O)(=O)c2ccc(OC(F)F)c(Cl)c2)c1C ZINC000160500213 495977281 /nfs/dbraw/zinc/97/72/81/495977281.db2.gz WGWQNHBUEYCBBW-UHFFFAOYSA-N -1 0 351.762 3.082 20 70 FGIDRM CCc1noc2ncc(S(=O)(=O)[N-]c3nccc4sccc43)cc12 ZINC000160932179 496069751 /nfs/dbraw/zinc/06/97/51/496069751.db2.gz KOPNEEGMAQRNQU-UHFFFAOYSA-N -1 0 360.420 3.196 20 70 FGIDRM O=S(=O)([N-]c1ccccc1O[C@H]1CCOC1)c1ccc2c(c1)CCC2 ZINC000161021810 496087854 /nfs/dbraw/zinc/08/78/54/496087854.db2.gz SDJQXLKPPINZAT-INIZCTEOSA-N -1 0 359.447 3.144 20 70 FGIDRM CCOC(=O)c1ccc(F)c(C)c1[N-]S(=O)(=O)c1sc(C)nc1C ZINC000161231900 496133521 /nfs/dbraw/zinc/13/35/21/496133521.db2.gz KBPOVMPURAHYLA-UHFFFAOYSA-N -1 0 372.443 3.185 20 70 FGIDRM O=C(NCc1ccc(OC(F)F)cc1)c1nn(-c2ccccc2)cc1[O-] ZINC000217156969 496994416 /nfs/dbraw/zinc/99/44/16/496994416.db2.gz PHDYLZFVRFIXDD-UHFFFAOYSA-N -1 0 359.332 3.109 20 70 FGIDRM COc1ccc(S(=O)(=O)[N-]c2ccnn2-c2ccccc2C)c(C)c1 ZINC000217185861 496996075 /nfs/dbraw/zinc/99/60/75/496996075.db2.gz MHARHCRMKMGPQG-UHFFFAOYSA-N -1 0 357.435 3.299 20 70 FGIDRM CCc1ccccc1-n1cc([O-])c(C(=O)N[C@@H]2CCOC3(CCCC3)C2)n1 ZINC000160261456 495921475 /nfs/dbraw/zinc/92/14/75/495921475.db2.gz RSIBRMMXQDYXGR-MRXNPFEDSA-N -1 0 369.465 3.362 20 70 FGIDRM CC(C)(C)c1cnc(S([O-])=CC(=O)N(C2CC2)C2CCCC2)s1 ZINC000160594551 495999299 /nfs/dbraw/zinc/99/92/99/495999299.db2.gz NTBPAJHQNDCURK-HSZRJFAPSA-N -1 0 354.541 3.482 20 70 FGIDRM Cc1cc(S(=O)(=O)[N-]c2ccccc2O[C@H]2CCOC2)ccc1F ZINC000161025979 496087817 /nfs/dbraw/zinc/08/78/17/496087817.db2.gz ZDRWYRMNRDBGMX-ZDUSSCGKSA-N -1 0 351.399 3.103 20 70 FGIDRM O=S(=O)([N-]c1ccccc1O[C@H]1CCOC1)c1cc(F)c(F)cc1F ZINC000161031672 496089054 /nfs/dbraw/zinc/08/90/54/496089054.db2.gz RLOOBAHTNCJRPL-JTQLQIEISA-N -1 0 373.352 3.072 20 70 FGIDRM O=S(=O)([N-]c1ccccc1O[C@@H]1CCOC1)c1ccc(Cl)cc1F ZINC000161040500 496090978 /nfs/dbraw/zinc/09/09/78/496090978.db2.gz ZKHBUNJXTKUUOZ-GFCCVEGCSA-N -1 0 371.817 3.448 20 70 FGIDRM CCOC(=O)c1ccc(F)c(C)c1[N-]S(=O)(=O)c1ccccc1F ZINC000161250594 496137124 /nfs/dbraw/zinc/13/71/24/496137124.db2.gz ZMXKTQCNIYPUQC-UHFFFAOYSA-N -1 0 355.362 3.251 20 70 FGIDRM Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N[C@H]1CC(C)(C)Oc2ccccc21 ZINC000159862268 495825912 /nfs/dbraw/zinc/82/59/12/495825912.db2.gz QTACRPNGRIWNEA-AWEZNQCLSA-N -1 0 369.465 3.408 20 70 FGIDRM COc1ccsc1S(=O)(=O)[N-]c1cc(CC2CCCCC2)[nH]n1 ZINC000159858879 495826420 /nfs/dbraw/zinc/82/64/20/495826420.db2.gz SHUYEUJLDCZPOR-UHFFFAOYSA-N -1 0 355.485 3.403 20 70 FGIDRM CCC[C@H](C)c1cc([N-]S(=O)(=O)c2cccc(F)c2C(=O)OC)n[nH]1 ZINC000159883511 495831762 /nfs/dbraw/zinc/83/17/62/495831762.db2.gz YPKXTFPQLDDEGS-JTQLQIEISA-N -1 0 369.418 3.040 20 70 FGIDRM CCC(=O)c1cccc(S(=O)(=O)[N-]c2cc(C)ccc2NC(C)=O)c1 ZINC000159992472 495858163 /nfs/dbraw/zinc/85/81/63/495858163.db2.gz HEGCLMZERWXTBV-UHFFFAOYSA-N -1 0 360.435 3.347 20 70 FGIDRM CC(C)(C)c1cnc(S([O-])=CC(=O)NCc2ccc(F)cc2)s1 ZINC000160601083 496000382 /nfs/dbraw/zinc/00/03/82/496000382.db2.gz SOXPIODRUGSPCP-HSZRJFAPSA-N -1 0 354.472 3.004 20 70 FGIDRM O=C(N[C@H]1CCOC2(CCCCC2)C1)c1nn(-c2ccccc2F)cc1[O-] ZINC000160622014 496006279 /nfs/dbraw/zinc/00/62/79/496006279.db2.gz LLBCZAZFOCPJLO-AWEZNQCLSA-N -1 0 373.428 3.329 20 70 FGIDRM O=S(=O)([N-]c1ccccc1O[C@H]1CCOC1)c1cccc2ncccc21 ZINC000161028553 496089284 /nfs/dbraw/zinc/08/92/84/496089284.db2.gz XIFYKCMHPSAGEN-AWEZNQCLSA-N -1 0 370.430 3.203 20 70 FGIDRM COc1ccc(Cl)c(S(=O)(=O)[N-]c2cccc(OCCF)c2)c1 ZINC000161191186 496123858 /nfs/dbraw/zinc/12/38/58/496123858.db2.gz HGFSLSSWINMLGX-UHFFFAOYSA-N -1 0 359.806 3.498 20 70 FGIDRM COc1cccc2sc(NC(=O)c3nn(-c4ccccc4)cc3[O-])nc21 ZINC000217133121 496994814 /nfs/dbraw/zinc/99/48/14/496994814.db2.gz KCOVPSWVLRVDKG-UHFFFAOYSA-N -1 0 366.402 3.449 20 70 FGIDRM CCCCn1ncc([N-]S(=O)(=O)c2cc(C)c(OC)c(C)c2)c1C ZINC000160145682 495894908 /nfs/dbraw/zinc/89/49/08/495894908.db2.gz SGXYOWFVGIUNNK-UHFFFAOYSA-N -1 0 351.472 3.418 20 70 FGIDRM CCCCn1ncc([N-]S(=O)(=O)c2ccccc2OC(F)F)c1C ZINC000160172709 495900488 /nfs/dbraw/zinc/90/04/88/495900488.db2.gz PJCCVRKTLYFFOZ-UHFFFAOYSA-N -1 0 359.398 3.394 20 70 FGIDRM Cc1ccc(S(=O)(=O)[N-]c2ccn(CC(F)(F)F)n2)c(Cl)c1 ZINC000160241708 495916526 /nfs/dbraw/zinc/91/65/26/495916526.db2.gz UTMWUPKVJRADTJ-UHFFFAOYSA-N -1 0 353.753 3.208 20 70 FGIDRM COC(=O)Cc1csc([N-]S(=O)(=O)c2ccc(C(C)(C)C)s2)n1 ZINC000160301289 495930797 /nfs/dbraw/zinc/93/07/97/495930797.db2.gz TZRPXQAZATWFMD-UHFFFAOYSA-N -1 0 374.509 3.018 20 70 FGIDRM Cc1cc([C@@H](C)NC(=O)N(C)Cc2nc(=O)c3sccc3[n-]2)c(C)o1 ZINC000160421937 495958855 /nfs/dbraw/zinc/95/88/55/495958855.db2.gz MYGOXTXAYGKHLB-SNVBAGLBSA-N -1 0 360.439 3.097 20 70 FGIDRM O=C(c1nn(-c2ccc(F)cc2)cc1[O-])N1CCOC2(C1)CCCCCC2 ZINC000160479282 495972740 /nfs/dbraw/zinc/97/27/40/495972740.db2.gz QEAJCZMZDSALGE-UHFFFAOYSA-N -1 0 373.428 3.282 20 70 FGIDRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2O[C@H]2CCOC2)cc1F ZINC000161023324 496088255 /nfs/dbraw/zinc/08/82/55/496088255.db2.gz HVYBDXFHSXWZAK-ZDUSSCGKSA-N -1 0 351.399 3.103 20 70 FGIDRM CCOC(=O)c1ccc(F)c(C)c1[N-]S(=O)(=O)c1cc(F)cc(F)c1 ZINC000161239111 496134591 /nfs/dbraw/zinc/13/45/91/496134591.db2.gz KJJCPKHBVLKLHS-UHFFFAOYSA-N -1 0 373.352 3.390 20 70 FGIDRM Cc1ccc(S(=O)(=O)[N-]c2cc(O)cc(F)c2)c(Br)c1 ZINC000161304956 496149395 /nfs/dbraw/zinc/14/93/95/496149395.db2.gz LOHSHZWSVYONEJ-UHFFFAOYSA-N -1 0 360.204 3.403 20 70 FGIDRM Cc1cc([N-]S(=O)(=O)c2ccc(C(C)(C)C)s2)ccc1C(N)=O ZINC000161365916 496161419 /nfs/dbraw/zinc/16/14/19/496161419.db2.gz RNLQKISSRKSNMP-UHFFFAOYSA-N -1 0 352.481 3.254 20 70 FGIDRM CC[C@@H](CNC(=O)N(C)Cc1nc(=O)c2sccc2[n-]1)c1ccccc1 ZINC000161369739 496161642 /nfs/dbraw/zinc/16/16/42/496161642.db2.gz MLVILFTVNKVTEQ-ZDUSSCGKSA-N -1 0 370.478 3.320 20 70 FGIDRM COc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccsc3)s2)cc1F ZINC000159923491 495841685 /nfs/dbraw/zinc/84/16/85/495841685.db2.gz IGYNPZDCQXWUCB-UHFFFAOYSA-N -1 0 371.440 3.215 20 70 FGIDRM CCc1nc2sccc2c(N(C)Cc2nc(=O)c3sccc3[n-]2)n1 ZINC000160626215 496005727 /nfs/dbraw/zinc/00/57/27/496005727.db2.gz OTEPFEBCINXICO-UHFFFAOYSA-N -1 0 357.464 3.188 20 70 FGIDRM O=C(N[C@@H]1CCOC2(CCCCC2)C1)c1nn(-c2ccc(F)cc2)cc1[O-] ZINC000160908281 496065433 /nfs/dbraw/zinc/06/54/33/496065433.db2.gz YCDFRZQSVLTEMT-OAHLLOKOSA-N -1 0 373.428 3.329 20 70 FGIDRM O=S(=O)([N-]c1ccccc1O[C@@H]1CCOC1)c1c(F)cc(F)cc1F ZINC000161032316 496089268 /nfs/dbraw/zinc/08/92/68/496089268.db2.gz DADKRTWRGDRJMF-LLVKDONJSA-N -1 0 373.352 3.072 20 70 FGIDRM COc1ccsc1S(=O)(=O)[N-]c1ccnn1Cc1sccc1C ZINC000159528737 495752747 /nfs/dbraw/zinc/75/27/47/495752747.db2.gz PLYFBSDBRFJIHY-UHFFFAOYSA-N -1 0 369.493 3.172 20 70 FGIDRM Cn1c(=O)oc2cc([N-]S(=O)(=O)c3ccc(C(C)(C)C)s3)ccc21 ZINC000161360762 496159852 /nfs/dbraw/zinc/15/98/52/496159852.db2.gz AHXCWIKQXBNSLV-UHFFFAOYSA-N -1 0 366.464 3.291 20 70 FGIDRM O=C(NCc1ccccc1OC(F)F)c1nn(-c2ccccc2)cc1[O-] ZINC000217999676 497000014 /nfs/dbraw/zinc/00/00/14/497000014.db2.gz AYVBYURUWFKOKO-UHFFFAOYSA-N -1 0 359.332 3.109 20 70 FGIDRM CC(C)c1cccc(-n2cc([O-])c(C(=O)N[C@@H]3CCO[C@H](C4CC4)C3)n2)c1 ZINC000159391405 495723330 /nfs/dbraw/zinc/72/33/30/495723330.db2.gz BHKCGNWKXYZBHK-APWZRJJASA-N -1 0 369.465 3.389 20 70 FGIDRM COC(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccccc3Cl)s2)o1 ZINC000159632602 495774455 /nfs/dbraw/zinc/77/44/55/495774455.db2.gz JTLIVKGGBHGLDA-UHFFFAOYSA-N -1 0 363.782 3.490 20 70 FGIDRM CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccn(CC(F)(F)F)n2)cc1 ZINC000160280907 495926281 /nfs/dbraw/zinc/92/62/81/495926281.db2.gz YJOYGAGRUNJRBD-UHFFFAOYSA-N -1 0 361.389 3.445 20 70 FGIDRM COCCS(=O)(=O)[N-]c1ccc(-c2cccc(C(F)(F)F)c2)cn1 ZINC000160588337 495998799 /nfs/dbraw/zinc/99/87/99/495998799.db2.gz LGOMLVRMTNNZEU-UHFFFAOYSA-N -1 0 360.357 3.156 20 70 FGIDRM CN(Cc1nc(=O)c2sccc2[n-]1)c1ccnc(Cc2ccccc2)n1 ZINC000160612005 496003890 /nfs/dbraw/zinc/00/38/90/496003890.db2.gz KYOLTNBGRYVJDU-UHFFFAOYSA-N -1 0 363.446 3.002 20 70 FGIDRM O=S(=O)([N-]c1ccccc1O[C@@H]1CCOC1)c1ccccc1Cl ZINC000161020083 496086414 /nfs/dbraw/zinc/08/64/14/496086414.db2.gz ITBPMCBYTHBYMP-GFCCVEGCSA-N -1 0 353.827 3.309 20 70 FGIDRM Cc1ccc(F)cc1S(=O)(=O)[N-]c1ccccc1O[C@H]1CCOC1 ZINC000161037409 496089516 /nfs/dbraw/zinc/08/95/16/496089516.db2.gz ZSGIZFWFFXVGOZ-AWEZNQCLSA-N -1 0 351.399 3.103 20 70 FGIDRM O=C(c1cc(F)cc(Cl)c1[O-])N1CCC(c2nnc3ccccn32)CC1 ZINC000161032411 496090210 /nfs/dbraw/zinc/09/02/10/496090210.db2.gz FONWCAHVMOYRKC-UHFFFAOYSA-N -1 0 374.803 3.247 20 70 FGIDRM CC(=O)N1CCc2cc(S(=O)(=O)Nc3c(C)cccc3Cl)ccc21 ZINC000161063065 496095574 /nfs/dbraw/zinc/09/55/74/496095574.db2.gz RDXNKWXUJMAWJP-UHFFFAOYSA-N -1 0 364.854 3.358 20 70 FGIDRM CCOC(=O)c1ccc(F)c(C)c1[N-]S(=O)(=O)c1ccc(C)s1 ZINC000161255479 496138086 /nfs/dbraw/zinc/13/80/86/496138086.db2.gz IWVFQWFBIJETRY-UHFFFAOYSA-N -1 0 357.428 3.482 20 70 FGIDRM COc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccsc3)s2)cc1C ZINC000159903296 495836268 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