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-])C1(C(=O)NNC(=O)c2ccc(Cl)cc2[O-])CCS(=O)(=O)CC1 ZINC001594782996 953652176 /nfs/dbraw/zinc/65/21/76/953652176.db2.gz QUUGBWKRZJBIMV-UHFFFAOYSA-N -2 0 390.801 0.086 20 50 GCGDRL O=C([O-])c1cccc(C(=O)N[N-]C(=O)c2csc(N3CCOCC3)n2)c1 ZINC000821549720 955519263 /nfs/dbraw/zinc/51/92/63/955519263.db2.gz QUBOUXQWPBNPHU-UHFFFAOYSA-N -2 0 376.394 0.753 20 50 GCGDRL CCOc1ccccc1OCC(=O)N[N-]S(=O)(=O)c1cc(C(=O)[O-])n(C)c1 ZINC000298248789 962926528 /nfs/dbraw/zinc/92/65/28/962926528.db2.gz YFCGTERWNMODLY-UHFFFAOYSA-N -2 0 397.409 0.511 20 50 GCGDRL CCOc1ccc(O[C@H](C)C(=O)N[N-]S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)cc1 ZINC000299537437 962937387 /nfs/dbraw/zinc/93/73/87/962937387.db2.gz AHCVGWHTRHGWAP-SNVBAGLBSA-N -2 0 397.409 0.889 20 50 GCGDRL O=C([O-])CN1CCC[C@H](C(=O)N[N-]C(=O)C(F)(F)Oc2ccccc2)C1=O ZINC001606253138 973570619 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384.341 0.618 20 50 GCGDRL CN(CC(=O)NNc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)C(=O)[O-] ZINC000828114416 603701293 /nfs/dbraw/zinc/70/12/93/603701293.db2.gz HKUWBWTWIQJHCT-UHFFFAOYSA-N -2 0 385.427 0.997 20 50 GCGDRL N#Cc1ccc(C(=O)N[N-]S(=O)(=O)c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000057820238 957554370 /nfs/dbraw/zinc/55/43/70/957554370.db2.gz UKDLEXYPWWTKLX-UHFFFAOYSA-N -2 0 375.362 0.645 20 50 GCGDRL O=C([O-])C1(C(=O)NN=c2[n-]c(C(F)(F)F)cs2)CCS(=O)(=O)CC1 ZINC001574633041 962305245 /nfs/dbraw/zinc/30/52/45/962305245.db2.gz HADYGNVGXVMWAF-UHFFFAOYSA-N -2 0 387.361 0.885 20 50 GCGDRL CCC(CC)NC(=O)C(=O)N[N-]S(=O)(=O)c1cc(C(=O)[O-])ccc1F ZINC000266706503 962756868 /nfs/dbraw/zinc/75/68/68/962756868.db2.gz IFULBPHLBCIQNA-UHFFFAOYSA-N -2 0 375.378 0.138 20 50 GCGDRL O=C([O-])c1cc(S(=O)(=O)[N-]NC(=O)[C@H]2COCCO2)c(Cl)cc1Cl ZINC000270156088 962774050 /nfs/dbraw/zinc/77/40/50/962774050.db2.gz XWAZOGRURRQXPB-SECBINFHSA-N -2 0 399.208 0.417 20 50 GCGDRL O=C([O-])c1cc(S(=O)(=O)[N-]NC(=O)c2cnn(-c3ccccc3)c2)c[nH]1 ZINC000733122917 978300218 /nfs/dbraw/zinc/30/02/18/978300218.db2.gz ILDFKSWRNGNUFM-UHFFFAOYSA-N -2 0 375.366 0.522 20 50 GCGDRL Cn1cc(C(=O)N[N-]S(=O)(=O)c2cc(C(=O)[O-])c(F)cc2Cl)cn1 ZINC000735460954 978302060 /nfs/dbraw/zinc/30/20/60/978302060.db2.gz BVVOTXDGUMGCTG-UHFFFAOYSA-N -2 0 376.753 0.534 20 50 GCGDRL CCNC(=O)N[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Br)cc1F ZINC000737123757 978380270 /nfs/dbraw/zinc/38/02/70/978380270.db2.gz GLYOKBLZCJAWQF-UHFFFAOYSA-N -2 0 384.183 0.799 20 50 GCGDRL COC(=O)c1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]NC(=O)Cc1cccnc1 ZINC000737688685 978430853 /nfs/dbraw/zinc/43/08/53/978430853.db2.gz NYIAZCCBJVWBLA-UHFFFAOYSA-N -2 0 393.377 0.119 20 50 GCGDRL COc1ccc(S(=O)(=O)[N-]NC(=O)[C@@H]2Cc3ccccc3O2)cc1C(=O)[O-] ZINC000738061671 978472593 /nfs/dbraw/zinc/47/25/93/978472593.db2.gz ZZAMXGJPDRADBD-HNNXBMFYSA-N -2 0 392.389 0.707 20 50 GCGDRL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]NC(=O)COc1ccccc1O ZINC000738546095 978553912 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380.781 0.912 20 50 GCGDRL CCC(CC)NC(=O)C(=O)N[N-]S(=O)(=O)c1ccc(F)cc1C(=O)[O-] ZINC001595117290 979482034 /nfs/dbraw/zinc/48/20/34/979482034.db2.gz WXTHRGBJDVJIER-UHFFFAOYSA-N -2 0 375.378 0.138 20 50 GCGDRL O=C([O-])COc1ccc(S(=O)(=O)[N-]NC(=O)NCCc2cccs2)cc1 ZINC000920832837 982693581 /nfs/dbraw/zinc/69/35/81/982693581.db2.gz FRBKWYWCEAHVQV-UHFFFAOYSA-N -2 0 399.450 0.947 20 50 GCGDRL CCNC(=O)N(C)[N-]S(=O)(=O)c1cc(/C=C\C(=O)[O-])cc(OC)c1OC ZINC001596463303 984180681 /nfs/dbraw/zinc/18/06/81/984180681.db2.gz VOCKDXCBQORMTJ-SREVYHEPSA-N -2 0 387.414 0.656 20 50 GCGDRL C[C@H]1OCC[C@@H]1C(=O)N[N-]S(=O)(=O)c1cc(C(=O)[O-])c(Cl)cc1F ZINC001594642995 986812359 /nfs/dbraw/zinc/81/23/59/986812359.db2.gz BRGLNQIPSOJEII-RQJHMYQMSA-N -2 0 380.781 0.912 20 50 GCGDRL C[C@@H]1OCC[C@@H]1C(=O)N[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1F ZINC001594645430 986837219 /nfs/dbraw/zinc/83/72/19/986837219.db2.gz RRAVKRAYBODXOW-XPUUQOCRSA-N -2 0 380.781 0.912 20 50 GCGDRL COc1cc(C)c(Br)cc1S(=O)(=O)[N-]NC(=O)NCC(=O)[O-] ZINC001599389985 997015403 /nfs/dbraw/zinc/01/54/03/997015403.db2.gz OMSRLHHSCZNXBS-UHFFFAOYSA-N -2 0 396.219 0.343 20 50 GCGDRL COc1c(C(=O)[O-])cc(Cl)cc1S(=O)(=O)[N-]NC(=O)Cc1ccccn1 ZINC001599330011 997731942 /nfs/dbraw/zinc/73/19/42/997731942.db2.gz MQTNXUWCSVPTQP-UHFFFAOYSA-N -2 0 399.812 0.994 20 50 GCGDRL COc1cc(OC)cc(C(=O)N[N-]S(=O)(=O)c2cnc(C)c(C(=O)[O-])c2)c1 ZINC001599450606 998089651 /nfs/dbraw/zinc/08/96/51/998089651.db2.gz SJODKSHOYPLSLN-UHFFFAOYSA-N -2 0 395.393 0.729 20 50 GCGDRL COC(=O)c1ccc(C(=O)[O-])c(S(=O)(=O)[N-]NC(=O)NC2CCCCC2)c1 ZINC001598963748 998378978 /nfs/dbraw/zinc/37/89/78/998378978.db2.gz NGUGIMVWFLDNFW-UHFFFAOYSA-N -2 0 399.425 0.997 20 50 GCGDRL COC(=O)c1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]NC(=O)NC1CCCCC1 ZINC001598969145 998481481 /nfs/dbraw/zinc/48/14/81/998481481.db2.gz XYQQJHIKVJOROD-UHFFFAOYSA-N -2 0 399.425 0.997 20 50 GCGDRL Cn1cc(S(=O)(=O)[N-]NC(=O)c2cn(C)c3ccccc23)cc1C(=O)[O-] ZINC000833054223 600810390 /nfs/dbraw/zinc/81/03/90/600810390.db2.gz TXEOIWGTTOZWMV-UHFFFAOYSA-N -2 0 376.394 0.838 20 50 GCGDRL Cc1oc(S(=O)(=O)[N-]NC(=O)c2ccc3c(c2)OCCO3)cc1C(=O)[O-] ZINC000833027091 601231887 /nfs/dbraw/zinc/23/18/87/601231887.db2.gz OUZOTALRDMXINY-UHFFFAOYSA-N -2 0 382.350 0.681 20 50 GCGDRL Cc1nc2ccccn2c1C(=O)N[N-]S(=O)(=O)c1csnc1C(=O)[O-] ZINC000833006792 601831553 /nfs/dbraw/zinc/83/15/53/601831553.db2.gz VKXAOFVENNPWJZ-UHFFFAOYSA-N -2 0 381.395 0.421 20 50 GCGDRL O=C([O-])c1nscc1S(=O)(=O)[N-]NC(=O)c1ccc(Cl)cc1O ZINC000833148299 601837116 /nfs/dbraw/zinc/83/71/16/601837116.db2.gz HDASDIZCSAHCOB-UHFFFAOYSA-N -2 0 377.787 0.824 20 50 GCGDRL O=C([O-])c1nscc1S(=O)(=O)[N-]NC(=O)Cn1ccc2ccccc21 ZINC000833122560 601841761 /nfs/dbraw/zinc/84/17/61/601841761.db2.gz GVZCZQAFQVAOFD-UHFFFAOYSA-N -2 0 380.407 0.806 20 50 GCGDRL COc1ccc(S(=O)(=O)[N-]NC(=O)NCc2ccco2)c(OC)c1C(=O)[O-] ZINC000833734134 604861271 /nfs/dbraw/zinc/86/12/71/604861271.db2.gz JDUNVRNFOLUBEU-UHFFFAOYSA-N -2 0 399.381 0.688 20 50 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NPBFGTHGBAUEMI-UHFFFAOYSA-N -3 0 375.309 0.694 20 50 GCGDRL COc1cccc(C(=O)N[N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2F)c1O ZINC000743253436 978677065 /nfs/dbraw/zinc/67/70/65/978677065.db2.gz DLNUYLBQJLBRGD-UHFFFAOYSA-N -2 0 384.341 0.861 20 50 GCGDRL Cc1nc2ccccn2c1C(=O)N[N-]S(=O)(=O)c1cc(C(=O)[O-])oc1C ZINC000746053633 978680371 /nfs/dbraw/zinc/68/03/71/978680371.db2.gz GFFPLXFKZBSITP-UHFFFAOYSA-N -2 0 378.366 0.866 20 50 GCGDRL Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]NC(=O)CNC(=O)c2ccco2)c1C ZINC000751283667 978691960 /nfs/dbraw/zinc/69/19/60/978691960.db2.gz ZAJXDIXVSUEPCF-UHFFFAOYSA-N -2 0 395.393 0.334 20 50 GCGDRL O=C([O-])c1cccc(S(=O)(=O)[N-]NC(=O)CNC(=O)c2cccs2)c1 ZINC000751281031 978692070 /nfs/dbraw/zinc/69/20/70/978692070.db2.gz XITULEQUMWXRFV-UHFFFAOYSA-N -2 0 383.407 0.186 20 50 GCGDRL CCOc1ccc(C(=O)N[N-]S(=O)(=O)c2ccc(C(=O)[O-])nc2)cc1OC ZINC001597062105 986552441 /nfs/dbraw/zinc/55/24/41/986552441.db2.gz HFEWZZISNHWILI-UHFFFAOYSA-N -2 0 395.393 0.810 20 50 GCGDRL CC(C)(CNC(=O)N[N-]C(=O)c1csc(N2CCOCC2)n1)CC(=O)[O-] ZINC001590726285 990515754 /nfs/dbraw/zinc/51/57/54/990515754.db2.gz GDCMHYSJOKORRS-UHFFFAOYSA-N -2 0 385.446 0.425 20 50 GCGDRL CN(CC(=O)[O-])c1ccc(C(F)(F)F)cc1C=NNC(=O)NCC(=O)[O-] ZINC001598417781 991743276 /nfs/dbraw/zinc/74/32/76/991743276.db2.gz HMJMCGVJDQRNJV-UHFFFAOYSA-N -2 0 376.291 0.944 20 50 GCGDRL COc1cccc(C(=O)N[N-]S(=O)(=O)c2cccc(CC(=O)[O-])c2)c1O ZINC001599642266 994375903 /nfs/dbraw/zinc/37/59/03/994375903.db2.gz HHOPGAMMOQOJIC-UHFFFAOYSA-N -2 0 380.378 0.651 20 50 GCGDRL COc1cc(OC)cc(C(=O)N[N-]S(=O)(=O)c2cc(C)c(C(=O)[O-])o2)c1 ZINC001599450701 998091290 /nfs/dbraw/zinc/09/12/90/998091290.db2.gz TUBYGXJBXZNPOT-UHFFFAOYSA-N -2 0 384.366 0.927 20 50 GCGDRL O=C([O-])Cn1cc(S(=O)(=O)[N-]NC(=O)c2ccc(Cl)cc2Cl)cn1 ZINC000833274556 600672802 /nfs/dbraw/zinc/67/28/02/600672802.db2.gz DCIJZMRRIAFQEI-UHFFFAOYSA-N -2 0 393.208 0.898 20 50 GCGDRL Cc1cc(S(=O)(=O)[N-]NC(=O)c2cc([N+](=O)[O-])ccc2[O-])ccc1C(=O)[O-] ZINC000832903489 600691857 /nfs/dbraw/zinc/69/18/57/600691857.db2.gz IUVBCOQJGRKRPP-UHFFFAOYSA-N -3 0 395.349 0.930 20 50 GCGDRL Cc1ccc(C(=O)[O-])cc1S(=O)(=O)[N-]NC(=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000832919873 600692062 /nfs/dbraw/zinc/69/20/62/600692062.db2.gz XGNUUECPXCPERI-UHFFFAOYSA-N -3 0 395.349 0.930 20 50 GCGDRL COc1cc(OC)cc(C(=O)N[N-]S(=O)(=O)c2cc(C(=O)[O-])n(C)c2)c1 ZINC000832040782 600808365 /nfs/dbraw/zinc/80/83/65/600808365.db2.gz KJWXZWHHTXSFQN-UHFFFAOYSA-N -2 0 383.382 0.364 20 50 GCGDRL COc1ccc(C(=O)N[N-]S(=O)(=O)c2cc(C(=O)[O-])n(C)c2)cc1OC ZINC000832174785 600808533 /nfs/dbraw/zinc/80/85/33/600808533.db2.gz QXLGDLUWOJJTFY-UHFFFAOYSA-N -2 0 383.382 0.364 20 50 GCGDRL Cc1oc(S(=O)(=O)[N-]NC(=O)[C@@H]2COc3ccccc3O2)cc1C(=O)[O-] ZINC000833027793 601231424 /nfs/dbraw/zinc/23/14/24/601231424.db2.gz XHGXYLUHVQWOIM-LBPRGKRZSA-N -2 0 382.350 0.436 20 50 GCGDRL Cc1oc(S(=O)(=O)[N-][N-]C(=O)c2nnc(-c3ccccc3)o2)cc1C(=O)[O-] ZINC000833027426 601232905 /nfs/dbraw/zinc/23/29/05/601232905.db2.gz 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O=C([O-])c1c(F)cccc1S(=O)(=O)[N-]NC(=O)c1cc([N+](=O)[O-])ccc1[O-] ZINC000833148636 601863662 /nfs/dbraw/zinc/86/36/62/601863662.db2.gz NVXPIOMLLZOPIV-UHFFFAOYSA-N -3 0 399.312 0.761 20 50 GCGDRL Cc1nc2ccccn2c1C(=O)N[N-]S(=O)(=O)c1ccc(C(=O)[O-])nc1 ZINC000833755998 604686237 /nfs/dbraw/zinc/68/62/37/604686237.db2.gz HCLFRJMXTWZHDO-UHFFFAOYSA-N -2 0 375.366 0.359 20 50 GCGDRL O=C([O-])c1cnc(C(=O)[N-]NC(=O)COc2ccc(Br)cc2)cn1 ZINC000833764723 604791534 /nfs/dbraw/zinc/79/15/34/604791534.db2.gz SAMAFTTVJAFEAZ-UHFFFAOYSA-N -2 0 395.169 0.777 20 50 GCGDRL COc1ccc(S(=O)(=O)[N-]NC(=O)c2cccn2C)c(OC)c1C(=O)[O-] ZINC000833734071 604859441 /nfs/dbraw/zinc/85/94/41/604859441.db2.gz CTLYCIVIQLDREN-UHFFFAOYSA-N -2 0 383.382 0.364 20 50 GCGDRL CC(C)(C)OC(=O)NCCCC(=O)N[N-]S(=O)(=O)c1cc(C(=O)[O-])co1 ZINC000833442910 605028581 /nfs/dbraw/zinc/02/85/81/605028581.db2.gz RQVBINCISXBKED-UHFFFAOYSA-N -2 0 391.402 0.592 20 50 GCGDRL