smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000000102485 425536193 /nfs/dbraw/zinc/53/61/93/425536193.db2.gz WZMJVNVCCIYBBL-UHFFFAOYSA-N -1 1 322.342 2.713 50 5 DFBAMM Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000004594733 181128816 /nfs/dbraw/zinc/12/88/16/181128816.db2.gz RESDUXJRTXMHFY-UHFFFAOYSA-N -1 1 310.306 2.843 50 5 DFBAMM O=C1c2ccc([N+](=O)[O-])cc2C(=O)N1c1cc(Cl)ccc1[O-] ZINC000000439380 425562313 /nfs/dbraw/zinc/56/23/13/425562313.db2.gz OKCGLUQCIATLTQ-UHFFFAOYSA-N -1 1 318.672 2.754 50 5 DFBAMM Cc1nn([C@H](C)c2n[n-]c(=S)n2C2CC2)c(C)c1[N+](=O)[O-] ZINC000008535971 425671469 /nfs/dbraw/zinc/67/14/69/425671469.db2.gz BEGLUZJTQLKBRC-MRVPVSSYSA-N -1 1 308.367 2.606 50 5 DFBAMM COc1ccc([N-]S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1 ZINC000003832975 181047638 /nfs/dbraw/zinc/04/76/38/181047638.db2.gz HQLUXDZMMKMBCL-UHFFFAOYSA-N -1 1 322.342 2.713 50 5 DFBAMM CCOc1ccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000004134556 181077107 /nfs/dbraw/zinc/07/71/07/181077107.db2.gz BMHOAIZSWUPDJF-UHFFFAOYSA-N -1 1 322.342 2.794 50 5 DFBAMM COC(=O)c1c(C)c(C)sc1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000004570481 181126334 /nfs/dbraw/zinc/12/63/34/181126334.db2.gz VNTGBTXRWAWVDY-UHFFFAOYSA-N -1 1 324.314 2.905 50 5 DFBAMM Cc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000004697861 181138489 /nfs/dbraw/zinc/13/84/89/181138489.db2.gz BYFPTNLDTVYEBS-UHFFFAOYSA-N -1 1 310.306 2.843 50 5 DFBAMM COc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2C)cc1 ZINC000000184111 425544087 /nfs/dbraw/zinc/54/40/87/425544087.db2.gz JARPGGVAOKWKES-UHFFFAOYSA-N -1 1 322.342 2.713 50 5 DFBAMM O=[N+]([O-])c1ccc([C@H](NCc2ccccc2)[P@@](=O)([O-])O)cc1 ZINC000012949530 425744096 /nfs/dbraw/zinc/74/40/96/425744096.db2.gz MNUXVJVGJZPLNT-CQSZACIVSA-N -1 1 322.257 2.561 50 5 DFBAMM O=C1[N-]C(=S)SC1=Cc1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000015911565 425784118 /nfs/dbraw/zinc/78/41/18/425784118.db2.gz UEWFSZGHGXQRQB-MBXJOHMKSA-N -1 1 310.312 2.653 50 5 DFBAMM COCCCn1ccc([N-]c2ncc([N+](=O)[O-])cc2Cl)n1 ZINC000078334467 426166218 /nfs/dbraw/zinc/16/62/18/426166218.db2.gz JQORHSDWIJGXPS-UHFFFAOYSA-N -1 1 311.729 2.620 50 5 DFBAMM Cc1cc(=O)[n-]c(SCCCOc2ccc([N+](=O)[O-])cc2)n1 ZINC000008752962 425675336 /nfs/dbraw/zinc/67/53/36/425675336.db2.gz XDZZNQRNWFPIMH-UHFFFAOYSA-N -1 1 321.358 2.548 50 5 DFBAMM O=[N+]([O-])c1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCC3)c1 ZINC000006919713 425630589 /nfs/dbraw/zinc/63/05/89/425630589.db2.gz KRTYNFOCOLGVDC-UHFFFAOYSA-N -1 1 318.354 2.884 50 5 DFBAMM CCCc1cc(=O)[n-]c(SCc2ccccc2[N+](=O)[O-])n1 ZINC000011443246 425707903 /nfs/dbraw/zinc/70/79/03/425707903.db2.gz RFGIRCZSUMURHN-UHFFFAOYSA-N -1 1 305.359 2.923 50 5 DFBAMM Cc1ccccc1[N-]S(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1 ZINC000226862844 426624503 /nfs/dbraw/zinc/62/45/03/426624503.db2.gz KXLTZPAHLZGXMF-UHFFFAOYSA-N -1 1 310.306 2.843 50 5 DFBAMM COc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2C)cc1 ZINC000003833379 181048130 /nfs/dbraw/zinc/04/81/30/181048130.db2.gz GLSXKHHECBQBQX-UHFFFAOYSA-N -1 1 322.342 2.713 50 5 DFBAMM O=c1[nH]c(C=Cc2cccc3ccccc23)nc([O-])c1[N+](=O)[O-] ZINC000009010312 425680537 /nfs/dbraw/zinc/68/05/37/425680537.db2.gz JPSASVOXDJPDAT-CMDGGOBGSA-N -1 1 309.281 2.707 50 5 DFBAMM O=C1c2cc([N+](=O)[O-])ccc2C2=C([O-])c3cc([N+](=O)[O-])ccc3[C@H]12 ZINC000025760628 425807931 /nfs/dbraw/zinc/80/79/31/425807931.db2.gz BXJKCKOGMALGKM-OKILXGFUSA-N -1 1 324.248 2.763 50 5 DFBAMM COc1cc2c3ccc([O-])cc3oc(=O)c2c(OC)c1OC ZINC000000084122 277856518 /nfs/dbraw/zinc/85/65/18/277856518.db2.gz ZUDAYIYMMRPIQK-UHFFFAOYSA-N -1 1 302.282 2.678 50 5 DFBAMM CCc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2Cl)s1 ZINC000000175371 425541671 /nfs/dbraw/zinc/54/16/71/425541671.db2.gz XRTGRHVOMUPNHF-UHFFFAOYSA-N -1 1 312.738 2.914 50 5 DFBAMM CCc1nnc([N-]C(=O)c2ccc(Cl)cc2[N+](=O)[O-])s1 ZINC000000442347 425562130 /nfs/dbraw/zinc/56/21/30/425562130.db2.gz UWEAGEHULVQYKO-UHFFFAOYSA-N -1 1 312.738 2.914 50 5 DFBAMM COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000004844607 181161926 /nfs/dbraw/zinc/16/19/26/181161926.db2.gz CESUUPIZASRWTD-UHFFFAOYSA-N -1 1 322.342 2.713 50 5 DFBAMM Cc1c([N-]S(=O)(=O)c2ccc(F)cc2)cccc1[N+](=O)[O-] ZINC000000287866 425551258 /nfs/dbraw/zinc/55/12/58/425551258.db2.gz KDFOXVVSCDQDBC-UHFFFAOYSA-N -1 1 310.306 2.843 50 5 DFBAMM O=c1[n-]c(SCc2ccc([N+](=O)[O-])cc2)nc2c1CCCC2 ZINC000008017038 425658506 /nfs/dbraw/zinc/65/85/06/425658506.db2.gz PZWPVSHDZJVISY-UHFFFAOYSA-N -1 1 317.370 2.849 50 5 DFBAMM CCc1cccc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000014255661 425771729 /nfs/dbraw/zinc/77/17/29/425771729.db2.gz QKQIDYZTLGDYRH-UHFFFAOYSA-N -1 1 306.343 2.958 50 5 DFBAMM Cc1cccc([N-]S(=O)(=O)c2ccc(F)c([N+](=O)[O-])c2)c1 ZINC000226863019 426623809 /nfs/dbraw/zinc/62/38/09/426623809.db2.gz PBSHIOGMSVQXRM-UHFFFAOYSA-N -1 1 310.306 2.843 50 5 DFBAMM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(F)cc1 ZINC000004299680 181094515 /nfs/dbraw/zinc/09/45/15/181094515.db2.gz UJAIDCDEIHAWCA-UHFFFAOYSA-N -1 1 310.306 2.843 50 5 DFBAMM Cc1ccc2nsnc2c1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000004487023 181113667 /nfs/dbraw/zinc/11/36/67/181113667.db2.gz YHYZFPQZVPTZDN-UHFFFAOYSA-N -1 1 304.287 2.753 50 5 DFBAMM COc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)cc1[N+](=O)[O-] ZINC000007052645 425634554 /nfs/dbraw/zinc/63/45/54/425634554.db2.gz PUHCVEOCDZPNKF-UHFFFAOYSA-N -1 1 322.342 2.713 50 5 DFBAMM Cc1cc(F)ccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000014224931 425768659 /nfs/dbraw/zinc/76/86/59/425768659.db2.gz MEDDUKVCWLUKDB-UHFFFAOYSA-N -1 1 310.306 2.843 50 5 DFBAMM Cc1[nH]nc2cc(NC(=O)c3ccc([O-])c([N+](=O)[O-])c3)ccc12 ZINC000097374770 426465340 /nfs/dbraw/zinc/46/53/40/426465340.db2.gz MHXOKZXDAQRAKO-UHFFFAOYSA-N -1 1 312.285 2.737 50 5 DFBAMM CCCc1cc([N+](=O)[O-])c(=O)c2c([O-])cc(C(=O)OCC)oc1-2 ZINC000035587091 425844653 /nfs/dbraw/zinc/84/46/53/425844653.db2.gz BZDOLPWPMDFJKS-UHFFFAOYSA-N -1 1 321.285 2.536 50 5 DFBAMM CCn1nc(C)c([N+](=O)[O-])c1C(=O)Nc1cc(Cl)ccc1[O-] ZINC000096492966 426435388 /nfs/dbraw/zinc/43/53/88/426435388.db2.gz UXLGTFRBBVHNPZ-UHFFFAOYSA-N -1 1 324.724 2.731 50 5 DFBAMM COc1ccc([N+](=O)[O-])cc1C(=O)[N-]c1nnc(C2CC2)s1 ZINC000022738594 182332059 /nfs/dbraw/zinc/33/20/59/182332059.db2.gz XOTRGDHRIWEQLH-UHFFFAOYSA-N -1 1 320.330 2.585 50 5 DFBAMM Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000000304416 425552898 /nfs/dbraw/zinc/55/28/98/425552898.db2.gz KBKMPLITWKKHRG-UHFFFAOYSA-N -1 1 310.306 2.843 50 5 DFBAMM O=C1[N-]C(=O)C(=Cc2cccn2-c2cccc([N+](=O)[O-])c2)S1 ZINC000000987371 425574013 /nfs/dbraw/zinc/57/40/13/425574013.db2.gz OYJHFMMPTCRFCK-XYOKQWHBSA-N -1 1 315.310 2.709 50 5 DFBAMM Cc1cc([N+](=O)[O-])cc2c1NC(=O)C2=C1SC(=S)[N-]C1=O ZINC000013881963 425763130 /nfs/dbraw/zinc/76/31/30/425763130.db2.gz ZIBCSELWILQDGM-VQHVLOKHSA-N -1 1 321.339 2.555 50 5 DFBAMM CCc1nnc([N-]C(=O)c2cc(SC)ccc2[N+](=O)[O-])s1 ZINC000014018659 425763699 /nfs/dbraw/zinc/76/36/99/425763699.db2.gz NFFYJFBJZFBKNM-UHFFFAOYSA-N -1 1 324.387 2.983 50 5 DFBAMM CCc1ccccc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000004289703 181092874 /nfs/dbraw/zinc/09/28/74/181092874.db2.gz LMDBVGLZYIQMBY-UHFFFAOYSA-N -1 1 306.343 2.958 50 5 DFBAMM CCOC(=O)NC(=S)[N-]c1ccc([N+](=O)[O-])cc1Cl ZINC000006594958 181359215 /nfs/dbraw/zinc/35/92/15/181359215.db2.gz JKOJXYRQXBPZLZ-UHFFFAOYSA-N -1 1 303.727 2.691 50 5 DFBAMM O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc(F)cc2)ccc1F ZINC000000304410 425553352 /nfs/dbraw/zinc/55/33/52/425553352.db2.gz SFNPQAYBVTVUPA-UHFFFAOYSA-N -1 1 314.269 2.674 50 5 DFBAMM Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1[N+](=O)[O-] ZINC000000474607 425562984 /nfs/dbraw/zinc/56/29/84/425562984.db2.gz SHPFPSQVEMSVLF-UHFFFAOYSA-N -1 1 310.306 2.843 50 5 DFBAMM CCCc1cc(=O)[n-]c(SCc2ccc([N+](=O)[O-])cc2)n1 ZINC000011443619 425708753 /nfs/dbraw/zinc/70/87/53/425708753.db2.gz BKKZSCBHDDDWES-UHFFFAOYSA-N -1 1 305.359 2.923 50 5 DFBAMM COc1c(O)ccc(C=C2SC(=S)[N-]C2=O)c1[N+](=O)[O-] ZINC000015015751 425777534 /nfs/dbraw/zinc/77/75/34/425777534.db2.gz KYMWKFUCOOTOPD-DAXSKMNVSA-N -1 1 312.328 2.638 50 5 DFBAMM O=C(c1cncc([O-])c1)N(Cc1ccc([N+](=O)[O-])cc1)C1CC1 ZINC000170591202 426139296 /nfs/dbraw/zinc/13/92/96/426139296.db2.gz DMUWYORNNCPXOQ-UHFFFAOYSA-N -1 1 313.313 2.500 50 5 DFBAMM O=c1[nH]c(C=Cc2cccc3ccccc23)nc([O-])c1[N+](=O)[O-] ZINC000016526166 182048505 /nfs/dbraw/zinc/04/85/05/182048505.db2.gz JPSASVOXDJPDAT-HJWRWDBZSA-N -1 1 309.281 2.707 50 5 DFBAMM O=C([N-]c1nnc(C(F)(F)F)s1)c1ccccc1[N+](=O)[O-] ZINC000001137849 425577290 /nfs/dbraw/zinc/57/72/90/425577290.db2.gz AJQJFKVECMUIAM-UHFFFAOYSA-N -1 1 318.236 2.717 50 5 DFBAMM O=C1[N-]C(=O)C(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)S1 ZINC000003208659 425611379 /nfs/dbraw/zinc/61/13/79/425611379.db2.gz DHUMWXQIWNPCIX-XYOKQWHBSA-N -1 1 315.310 2.709 50 5 DFBAMM O=C([N-]c1nonc1-c1ccccc1)c1ccccc1[N+](=O)[O-] ZINC000008869480 425676824 /nfs/dbraw/zinc/67/68/24/425676824.db2.gz QKZLWEBIHFIPEN-UHFFFAOYSA-N -1 1 310.269 2.897 50 5 DFBAMM O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc([O-])c2)c([N+](=O)[O-])c1 ZINC000104230495 336223249 /nfs/dbraw/zinc/22/32/49/336223249.db2.gz DUKCFLOCELVIEJ-UHFFFAOYSA-N -1 1 320.217 2.860 50 5 DFBAMM CCOc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000284266 425551414 /nfs/dbraw/zinc/55/14/14/425551414.db2.gz BUCSZBGRXQNNMQ-UHFFFAOYSA-N -1 1 322.342 2.794 50 5 DFBAMM O=[N+]([O-])c1ccc([C@@H](NCc2ccccc2)[P@@](=O)([O-])O)cc1 ZINC000012949533 425744903 /nfs/dbraw/zinc/74/49/03/425744903.db2.gz MNUXVJVGJZPLNT-AWEZNQCLSA-N -1 1 322.257 2.561 50 5 DFBAMM CCCCCCS(=O)(=O)[N-]c1ccc([N+](=O)[O-])cc1O ZINC000003833004 181048081 /nfs/dbraw/zinc/04/80/81/181048081.db2.gz NUTCHDNEAHCPMW-UHFFFAOYSA-N -1 1 302.352 2.622 50 5 DFBAMM O=C1[N-]C(=O)C(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)S1 ZINC000016672245 182057262 /nfs/dbraw/zinc/05/72/62/182057262.db2.gz DHUMWXQIWNPCIX-WQLSENKSSA-N -1 1 315.310 2.709 50 5 DFBAMM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCC3)cc1 ZINC000005652646 181267773 /nfs/dbraw/zinc/26/77/73/181267773.db2.gz ISYZGIPVKZIKHP-UHFFFAOYSA-N -1 1 318.354 2.884 50 5 DFBAMM Cc1cc(F)ccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000006315325 181329109 /nfs/dbraw/zinc/32/91/09/181329109.db2.gz OBPHZBSPSGMKAW-UHFFFAOYSA-N -1 1 310.306 2.843 50 5 DFBAMM CCc1nnc([N-]C(=O)c2cc([N+](=O)[O-])ccc2Cl)s1 ZINC000000097626 425536378 /nfs/dbraw/zinc/53/63/78/425536378.db2.gz DUENIGWFWIKFOX-UHFFFAOYSA-N -1 1 312.738 2.914 50 5 DFBAMM O=C1[N-]C(=S)NC1=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000033154788 425841638 /nfs/dbraw/zinc/84/16/38/425841638.db2.gz DTECYEKXRKVIQZ-XFFZJAGNSA-N -1 1 315.310 2.611 50 5 DFBAMM Cc1[nH]nc(C(=O)Nc2cc(Cl)cc(C)c2[O-])c1[N+](=O)[O-] ZINC000072286997 191105751 /nfs/dbraw/zinc/10/57/51/191105751.db2.gz FBQRJEVTHDJKML-UHFFFAOYSA-N -1 1 310.697 2.546 50 5 DFBAMM COc1ccc([N-]C(=O)c2ccc([N+](=O)[O-])s2)c([N+](=O)[O-])c1 ZINC000004071174 181069594 /nfs/dbraw/zinc/06/95/94/181069594.db2.gz FOVLNHJABWPLMT-UHFFFAOYSA-N -1 1 323.286 2.825 50 5 DFBAMM O=C([O-])c1cc([N+](=O)[O-])ccc1Sc1n[nH]c(=S)s1 ZINC000390834969 543307799 /nfs/dbraw/zinc/30/77/99/543307799.db2.gz YBZKAMNUVJKLAW-UHFFFAOYSA-N -1 1 315.357 2.584 50 5 DFBAMM O=C1[N-]C(=S)NC1=Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000000071237 425532984 /nfs/dbraw/zinc/53/29/84/425532984.db2.gz FRHFXSMLBDTBLY-YRNVUSSQSA-N -1 1 315.310 2.611 50 5 DFBAMM O=c1[n-]c2c(=O)oc3ccccc3c2n(C2CCCCC2)c1=O ZINC000009607435 425691526 /nfs/dbraw/zinc/69/15/26/425691526.db2.gz DSJUZOZSPRKRCM-UHFFFAOYSA-N -1 1 312.325 2.714 50 5 DFBAMM Cc1[nH]nc(C(=O)[N-]c2cc(-c3ccccc3)on2)c1[N+](=O)[O-] ZINC000096449649 426428087 /nfs/dbraw/zinc/42/80/87/426428087.db2.gz WFNPSKSVZWXPFP-UHFFFAOYSA-N -1 1 313.273 2.534 50 5 DFBAMM COc1ccc([N-]S(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-] ZINC000000254938 425550082 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