smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)c(F)c2)cc(C(=O)[O-])c1C ZINC000471144245 927862566 /nfs/dbraw/zinc/86/25/66/927862566.db2.gz XBOPPYYYFWCEQI-UHFFFAOYSA-N -2 1 357.790 3.595 20 0 FHADML CCc1ccc(S(=O)(=O)[N-]c2c(C)cccc2SC)cc1C(=O)[O-] ZINC000471990506 934721937 /nfs/dbraw/zinc/72/19/37/934721937.db2.gz FNJDIKZUDWDWKH-UHFFFAOYSA-N -2 1 365.476 3.778 20 0 FHADML O=C([O-])c1c(F)cc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1F ZINC000326886586 935542427 /nfs/dbraw/zinc/54/24/27/935542427.db2.gz FJHIPMUFROHUCR-UHFFFAOYSA-N -2 1 363.341 3.617 20 0 FHADML CCc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cccc2ccc(O)cc21 ZINC000439988325 945155457 /nfs/dbraw/zinc/15/54/57/945155457.db2.gz MUDCVYCMVBDQTO-UHFFFAOYSA-N -2 1 371.414 3.607 20 0 FHADML O=C([O-])c1ccccc1OCc1nc(=O)c2c3ccccc3sc2[n-]1 ZINC000516833008 945278653 /nfs/dbraw/zinc/27/86/53/945278653.db2.gz JQWZSDRBIAIDKZ-UHFFFAOYSA-N -2 1 352.371 3.827 20 0 FHADML Cc1ccc(S(=O)(=O)[N-]c2ccc(S[C@H](C)C(=O)[O-])cc2)cc1F ZINC000504679604 943741794 /nfs/dbraw/zinc/74/17/94/943741794.db2.gz BMJCPNJXXPDHDG-LLVKDONJSA-N -2 1 369.439 3.500 20 0 FHADML COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2C)c2ccccc12 ZINC000042986830 944355819 /nfs/dbraw/zinc/35/58/19/944355819.db2.gz HELXUZWLQRDPKJ-UHFFFAOYSA-N -2 1 371.414 3.656 20 0 FHADML Cc1cc2cc([N-]S(=O)(=O)c3ccc(C(=O)[O-])c(Cl)c3)ccc2[nH]1 ZINC000438801301 945035279 /nfs/dbraw/zinc/03/52/79/945035279.db2.gz QRWXPMKTTSYRIM-UHFFFAOYSA-N -2 1 364.810 3.629 20 0 FHADML COc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C(=O)[O-])c2ccccc12 ZINC000614790612 946723454 /nfs/dbraw/zinc/72/34/54/946723454.db2.gz YFDDAYOJFXDAMA-UHFFFAOYSA-N -2 1 371.414 3.656 20 0 FHADML O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)ccc1Cl ZINC000324907471 946844292 /nfs/dbraw/zinc/84/42/92/946844292.db2.gz WRLVFDJFNDLKSE-UHFFFAOYSA-N -2 1 365.838 3.718 20 0 FHADML O=C([O-])c1c(Cl)cccc1[N-]S(=O)(=O)c1ccc(F)c(Cl)c1 ZINC000315640732 568393882 /nfs/dbraw/zinc/39/38/82/568393882.db2.gz ZQKWEHLIKKBOSB-UHFFFAOYSA-N -2 1 364.181 3.632 20 0 FHADML CC(C)Cc1ccc(S(=O)(=O)[N-]c2cccc(F)c2C(=O)[O-])cc1 ZINC000325066388 599851944 /nfs/dbraw/zinc/85/19/44/599851944.db2.gz VRFWBURTPKHJRV-UHFFFAOYSA-N -2 1 351.399 3.523 20 0 FHADML Cc1ccc([N-]S(=O)(=O)c2c3ccccc3sc2C(=O)[O-])c(F)c1 ZINC000324832832 600051028 /nfs/dbraw/zinc/05/10/28/600051028.db2.gz VJJQHYSBGNZVRZ-UHFFFAOYSA-N -2 1 365.407 3.848 20 0 FHADML CN(Cc1ccc(NC(=O)c2ccc3ccccc3c2[O-])cc1)C(=O)[O-] ZINC000737485252 600285819 /nfs/dbraw/zinc/28/58/19/600285819.db2.gz FDSGMJJUWOCHKN-UHFFFAOYSA-N -2 1 350.374 3.908 20 0 FHADML Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccnc(-c2ccccc2)c1 ZINC000738546330 600424093 /nfs/dbraw/zinc/42/40/93/600424093.db2.gz UDKRRGGQWIXFBO-UHFFFAOYSA-N -2 1 368.414 3.556 20 0 FHADML CC(C)CCOc1ccc([N-]S(=O)(=O)c2csc(C(=O)[O-])c2)cc1 ZINC000467080255 600817703 /nfs/dbraw/zinc/81/77/03/600817703.db2.gz DNHKIQISPRFOTL-UHFFFAOYSA-N -2 1 369.464 3.672 20 0 FHADML Cc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)[O-])c1 ZINC000393046532 600868062 /nfs/dbraw/zinc/86/80/62/600868062.db2.gz KTURRHHYUOOXCD-UHFFFAOYSA-N -2 1 373.352 3.821 20 0 FHADML CCSCc1cccc([N-]S(=O)(=O)c2cc(F)ccc2C(=O)[O-])c1 ZINC000737231538 600896900 /nfs/dbraw/zinc/89/69/00/600896900.db2.gz ORQWPSHJGQWCQZ-UHFFFAOYSA-N -2 1 369.439 3.578 20 0 FHADML Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(/C=C\C(=O)[O-])cc1 ZINC000320183488 601318219 /nfs/dbraw/zinc/31/82/19/601318219.db2.gz ORNUHFJUIPBPPL-UITAMQMPSA-N -2 1 351.811 3.547 20 0 FHADML CCc1cccc(CC)c1[N-]S(=O)(=O)c1ccc(/C=C/C(=O)[O-])cc1 ZINC000392253014 601332366 /nfs/dbraw/zinc/33/23/66/601332366.db2.gz VDUASGQCGILCFW-JLHYYAGUSA-N -2 1 359.447 3.710 20 0 FHADML Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000013342158 601826810 /nfs/dbraw/zinc/82/68/10/601826810.db2.gz HYQYZAMAZHJJQP-UHFFFAOYSA-N -2 1 360.218 3.801 20 0 FHADML CCCOc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)c1 ZINC000032599795 601827271 /nfs/dbraw/zinc/82/72/71/601827271.db2.gz ZONDJDOTBDBDLT-UHFFFAOYSA-N -2 1 369.826 3.628 20 0 FHADML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(Cl)c(F)c2)ccc1Cl ZINC000315036361 601827662 /nfs/dbraw/zinc/82/76/62/601827662.db2.gz AAUKEECEFZTOHL-UHFFFAOYSA-N -2 1 364.181 3.632 20 0 FHADML CCc1cccc(CC)c1[N-]S(=O)(=O)c1ccc(Cl)c(C(=O)[O-])c1 ZINC000323909151 601829438 /nfs/dbraw/zinc/82/94/38/601829438.db2.gz FFFXDIBGUXXWFX-UHFFFAOYSA-N -2 1 367.854 3.964 20 0 FHADML Cc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccccc1CN(C)C(=O)[O-] ZINC000740126460 602654565 /nfs/dbraw/zinc/65/45/65/602654565.db2.gz CKSDDXDPSNYCFV-UHFFFAOYSA-N -2 1 368.842 3.559 20 0 FHADML O=C([O-])Nc1ccc(C(=O)N2CCC(c3ccccc3F)CC2)c([O-])c1 ZINC000740699959 602868478 /nfs/dbraw/zinc/86/84/78/602868478.db2.gz NVXYMGXSAPBZQX-UHFFFAOYSA-N -2 1 358.369 3.641 20 0 FHADML C[C@@H](NC(=O)[O-])c1ccc([N-]S(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000825448292 603402201 /nfs/dbraw/zinc/40/22/01/603402201.db2.gz CDMZRPBYXUHWNW-CYBMUJFWSA-N -2 1 370.430 3.969 20 0 FHADML O=C([O-])Nc1ccc(C(=O)Nc2ccc(CC(F)(F)F)cc2)c([O-])c1 ZINC000832839319 603712198 /nfs/dbraw/zinc/71/21/98/603712198.db2.gz UYLIQWJAXFVSEN-UHFFFAOYSA-N -2 1 354.284 3.839 20 0 FHADML CCOc1cc([N-]S(=O)(=O)c2ccc(C(=O)[O-])c(Cl)c2)ccc1C ZINC000567481275 604990860 /nfs/dbraw/zinc/99/08/60/604990860.db2.gz LCNDMZQEBCGUBG-UHFFFAOYSA-N -2 1 369.826 3.546 20 0 FHADML Cc1cc(Cl)ccc1S(=O)(=O)[N-]c1ccc(NC(=O)[O-])c(F)c1 ZINC000833744576 605265398 /nfs/dbraw/zinc/26/53/98/605265398.db2.gz ITVGFKMGGYINAM-UHFFFAOYSA-N -2 1 358.778 3.678 20 0 FHADML CSc1cccc([N-]S(=O)(=O)c2cc(C)c(C)c(C(=O)[O-])c2)c1 ZINC000471114738 927459852 /nfs/dbraw/zinc/45/98/52/927459852.db2.gz FZLJDAKUQSKGOR-UHFFFAOYSA-N -2 1 351.449 3.524 20 0 FHADML CCCCN(C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1)[C@H]1CCC[C@@H](C)C1 ZINC000582260639 935461755 /nfs/dbraw/zinc/46/17/55/935461755.db2.gz HQLUXBZUUSSTJW-OCCSQVGLSA-N -2 1 372.469 3.565 20 0 FHADML Cc1cc2cc([N-]S(=O)(=O)c3cc(C(=O)[O-])cc(C)c3C)ccc2[nH]1 ZINC000031721886 941309600 /nfs/dbraw/zinc/30/96/00/941309600.db2.gz VIXQAMIUQJYFEV-UHFFFAOYSA-N -2 1 358.419 3.592 20 0 FHADML O=C([O-])CCCc1ccccc1[N-]S(=O)(=O)c1ccc(C2CC2)cc1 ZINC000514657375 943185169 /nfs/dbraw/zinc/18/51/69/943185169.db2.gz ZYWYMYRCDUBXSM-UHFFFAOYSA-N -2 1 359.447 3.772 20 0 FHADML O=C([O-])c1cc([N-]S(=O)(=O)c2cccc(-c3ccccc3)c2)ccc1F ZINC000504702813 943749755 /nfs/dbraw/zinc/74/97/55/943749755.db2.gz JLOUHJIMJCHVCP-UHFFFAOYSA-N -2 1 371.389 3.992 20 0 FHADML C=Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])cc(C(F)(F)F)c2)cc1 ZINC000436480301 944345914 /nfs/dbraw/zinc/34/59/14/944345914.db2.gz ZVLKGIHBWSYUNE-UHFFFAOYSA-N -2 1 371.336 3.847 20 0 FHADML O=C([O-])c1csc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)c1 ZINC000020553295 944869114 /nfs/dbraw/zinc/86/91/14/944869114.db2.gz ZEQWQODVHMYEHU-UHFFFAOYSA-N -2 1 352.220 3.554 20 0 FHADML CCc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)[O-])cc2)cc1Cl ZINC000507618719 945382059 /nfs/dbraw/zinc/38/20/59/945382059.db2.gz TVDHYUXCXPIDJS-UHFFFAOYSA-N -2 1 367.854 3.720 20 0 FHADML Cc1cccc([N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c1C(=O)[O-] ZINC000324643422 946252410 /nfs/dbraw/zinc/25/24/10/946252410.db2.gz DHVVQVLFOXCRRU-UHFFFAOYSA-N -2 1 359.325 3.513 20 0 FHADML O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)ccc1F ZINC000314782746 946644252 /nfs/dbraw/zinc/64/42/52/946644252.db2.gz YGBDVDSNPGYUPS-UHFFFAOYSA-N -2 1 364.181 3.632 20 0 FHADML O=C([O-])c1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2ccccc2c1 ZINC000324894493 946821978 /nfs/dbraw/zinc/82/19/78/946821978.db2.gz GQWVDHIUTVAOMT-UHFFFAOYSA-N -2 1 361.806 3.992 20 0 FHADML Cc1ccc(S(=O)(=O)[N-]c2ccc3c4c(cccc42)CC3)cc1C(=O)[O-] ZINC000005234352 568383053 /nfs/dbraw/zinc/38/30/53/568383053.db2.gz SIBKSCIVDVHHNP-UHFFFAOYSA-N -2 1 367.426 3.746 20 0 FHADML CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(CCC(=O)[O-])cc2)cc1 ZINC000327531596 599852580 /nfs/dbraw/zinc/85/25/80/599852580.db2.gz SUMXXMGKCBRKHD-UHFFFAOYSA-N -2 1 361.463 3.802 20 0 FHADML O=C([O-])c1ccc(CNCc2ccc(-c3ccc(C(=O)[O-])cc3)o2)cc1 ZINC000020875536 600038089 /nfs/dbraw/zinc/03/80/89/600038089.db2.gz ZCUKMQVMDQFGIJ-UHFFFAOYSA-N -2 1 351.358 3.633 20 0 FHADML CC(C)(C)c1ccc([N-]S(=O)(=O)c2cc(F)ccc2C(=O)[O-])cc1 ZINC000736298833 600092718 /nfs/dbraw/zinc/09/27/18/600092718.db2.gz UXSOYTVCGDXBNF-UHFFFAOYSA-N -2 1 351.399 3.622 20 0 FHADML Cc1cc([N-]S(=O)(=O)/C=C/c2ccccc2Cl)sc1C(=O)[O-] ZINC000738241305 600094398 /nfs/dbraw/zinc/09/43/98/600094398.db2.gz RBXIUHKGHMWRIX-VOTSOKGWSA-N -2 1 357.840 3.821 20 0 FHADML CC[C@@H](C)Oc1cccc([N-]S(=O)(=O)c2cc(F)ccc2C(=O)[O-])c1 ZINC000736885901 600097084 /nfs/dbraw/zinc/09/70/84/600097084.db2.gz DZILUVBGSBTZGT-LLVKDONJSA-N -2 1 367.398 3.502 20 0 FHADML O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccc(SC(F)F)c2)c1 ZINC000727363405 600102172 /nfs/dbraw/zinc/10/21/72/600102172.db2.gz NXAJVMZGKSCODA-UHFFFAOYSA-N -2 1 359.375 3.500 20 0 FHADML Cc1ccc(Cl)cc1S(=O)(=O)[N-]c1cc(Cl)cc(C(=O)[O-])c1 ZINC000317504057 600636129 /nfs/dbraw/zinc/63/61/29/600636129.db2.gz GTSHZXZYRARBGH-UHFFFAOYSA-N -2 1 360.218 3.801 20 0 FHADML Cc1ccc(C(F)(F)F)cc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000325754183 600868024 /nfs/dbraw/zinc/86/80/24/600868024.db2.gz ZRVJBWOTSBBSEB-UHFFFAOYSA-N -2 1 359.325 3.513 20 0 FHADML Cc1cc(Cl)ccc1S(=O)(=O)[N-]c1ccc(C(C)(C)C(=O)[O-])cc1 ZINC000325204307 600898952 /nfs/dbraw/zinc/89/89/52/600898952.db2.gz HAADINOYNVDEBO-UHFFFAOYSA-N -2 1 367.854 3.811 20 0 FHADML CSc1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1Cl ZINC000476407510 601335214 /nfs/dbraw/zinc/33/52/14/601335214.db2.gz QBQNHHAWBPFFDT-UHFFFAOYSA-N -2 1 357.840 3.561 20 0 FHADML O=C([O-])Nc1ccc([N-]S(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1 ZINC000740713256 602646707 /nfs/dbraw/zinc/64/67/07/602646707.db2.gz SWQAILDUHHPITC-UHFFFAOYSA-N -2 1 360.313 3.596 20 0 FHADML CN(Cc1ccc2ccccc2c1)C(=O)c1ccc(NC(=O)[O-])cc1[O-] ZINC000739715161 602840401 /nfs/dbraw/zinc/84/04/01/602840401.db2.gz LGLQHQHENQLTJR-UHFFFAOYSA-N -2 1 350.374 3.908 20 0 FHADML CN(Cc1ccccc1C(F)(F)F)C(=O)c1ccc(NC(=O)[O-])cc1[O-] ZINC000739708952 602844500 /nfs/dbraw/zinc/84/45/00/602844500.db2.gz BJSFMZSUANKXRZ-UHFFFAOYSA-N -2 1 368.311 3.773 20 0 FHADML O=C([O-])Nc1ccc(C(=O)N2CC3(CCC3)c3c2cccc3F)c([O-])c1 ZINC000740699361 602859600 /nfs/dbraw/zinc/85/96/00/602859600.db2.gz JYZZNCJJEVLKED-UHFFFAOYSA-N -2 1 356.353 3.703 20 0 FHADML CN(Cc1ccc(F)cc1Cl)C(=O)c1ccc(NC(=O)[O-])cc1[O-] ZINC000739708715 602862742 /nfs/dbraw/zinc/86/27/42/602862742.db2.gz AKIVFNXNGLDANC-UHFFFAOYSA-N -2 1 352.749 3.547 20 0 FHADML Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)c2ccc(NC(=O)[O-])cc2[O-])C1 ZINC000740180252 602867314 /nfs/dbraw/zinc/86/73/14/602867314.db2.gz CKKGTMLZLZNEMI-KGLIPLIRSA-N -2 1 354.406 3.809 20 0 FHADML C[C@@H]1[C@H](Cc2ccccc2)CCN1C(=O)c1ccc(NC(=O)[O-])cc1[O-] ZINC000825778411 604004397 /nfs/dbraw/zinc/00/43/97/604004397.db2.gz MRUJCAIZSJVJMN-HIFRSBDPSA-N -2 1 354.406 3.575 20 0 FHADML O=C([O-])N[C@@H](C(=O)Nc1ccc([O-])c(Cl)c1)c1cccc(Cl)c1 ZINC000834123613 605848511 /nfs/dbraw/zinc/84/85/11/605848511.db2.gz ZCRHDMSFHNLAEV-CYBMUJFWSA-N -2 1 355.177 3.646 20 0 FHADML CCCOc1cccc([N-]S(=O)(=O)c2cc(C)c(C)c(C(=O)[O-])c2)c1 ZINC000471111518 927315749 /nfs/dbraw/zinc/31/57/49/927315749.db2.gz BRMKRPUFAAYXHK-UHFFFAOYSA-N -2 1 363.435 3.591 20 0 FHADML O=C([O-])CCCc1ccccc1[N-]S(=O)(=O)c1ccc(C(F)F)cc1 ZINC000582293120 935498407 /nfs/dbraw/zinc/49/84/07/935498407.db2.gz COSUZVPTKRGTJT-UHFFFAOYSA-N -2 1 369.389 3.832 20 0 FHADML CCc1ccccc1S(=O)(=O)[N-]c1ccc(S[C@H](C)C(=O)[O-])cc1 ZINC000504681419 943742257 /nfs/dbraw/zinc/74/22/57/943742257.db2.gz XTQRZYAABUEMGN-GFCCVEGCSA-N -2 1 365.476 3.615 20 0 FHADML O=C([O-])c1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000391656583 948537170 /nfs/dbraw/zinc/53/71/70/948537170.db2.gz HKICUSQQUAMZAZ-UHFFFAOYSA-N -2 1 365.838 3.718 20 0 FHADML O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccccc2-c2cccs2)c1 ZINC000010512200 206279399 /nfs/dbraw/zinc/27/93/99/206279399.db2.gz JJOZZWCCVWOBMK-UHFFFAOYSA-N -2 1 359.428 3.914 20 0 FHADML 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