smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCSc1nnc([N-]C(=O)c2cc(F)c(C)c([N+](=O)[O-])c2)s1 ZINC000040549714 213347429 /nfs/dbraw/zinc/34/74/29/213347429.db2.gz KVMSDKFHTUYFDU-UHFFFAOYSA-N -1 3 342.377 3.258 40 5 EGBBHM C[C@@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1 ZINC000041095189 204001377 /nfs/dbraw/zinc/00/13/77/204001377.db2.gz YGRSAFARKSDZHD-SNVBAGLBSA-N -1 3 340.788 3.288 40 5 EGBBHM Cc1cc(C)c([N-]C(=S)NC(=O)C=Cc2ccco2)c([N+](=O)[O-])c1 ZINC000003878131 452786409 /nfs/dbraw/zinc/78/64/09/452786409.db2.gz DFSDTFAZEXPKBR-AATRIKPKSA-N -1 3 345.380 3.331 40 5 EGBBHM O=[N+]([O-])c1ccccc1-c1nc(-c2ccc(Br)o2)n[n-]1 ZINC000034925937 285159444 /nfs/dbraw/zinc/15/94/44/285159444.db2.gz VJQFGSTUCORIQX-UHFFFAOYSA-N -1 3 335.117 3.402 40 5 EGBBHM CCOc1ccc(C(=O)[N-]c2nnc(C(C)C)s2)cc1[N+](=O)[O-] ZINC000025324054 453765782 /nfs/dbraw/zinc/76/57/82/453765782.db2.gz VGZYXYUODYNFOB-UHFFFAOYSA-N -1 3 336.373 3.221 40 5 EGBBHM Cc1ccc([C@@H](C[N+](=O)[O-])c2c(=O)[nH][n-]c2-c2ccccc2O)cc1 ZINC000095867966 454232300 /nfs/dbraw/zinc/23/23/00/454232300.db2.gz OMJOHIRNKHTCMV-CQSZACIVSA-N -1 3 339.351 3.205 40 5 EGBBHM CSc1nnc([N-]C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1 ZINC000007321808 453059468 /nfs/dbraw/zinc/05/94/68/453059468.db2.gz ILWVOSWEPYTKEH-UHFFFAOYSA-N -1 3 330.778 3.074 40 5 EGBBHM COc1cc2nc(C)sc2cc1[N-]C(=O)c1ccc([N+](=O)[O-])o1 ZINC000330032645 201363858 /nfs/dbraw/zinc/36/38/58/201363858.db2.gz QGOVEJDZHROVGL-UHFFFAOYSA-N -1 3 333.325 3.367 40 5 EGBBHM Cc1cc(S(=O)(=O)[N-]c2cc([N+](=O)[O-])ccc2Cl)ccc1F ZINC000182019481 455418564 /nfs/dbraw/zinc/41/85/64/455418564.db2.gz BLNSSBDAFJCFGZ-UHFFFAOYSA-N -1 3 344.751 3.497 40 5 EGBBHM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2cccc(Cl)c2)c1 ZINC000020456186 202042507 /nfs/dbraw/zinc/04/25/07/202042507.db2.gz IHPKDJKCZDMCKF-UHFFFAOYSA-N -1 3 326.761 3.190 40 5 EGBBHM O=c1c2ccccc2[nH]c2c(=O)c3c([O-])c4ccccc4[nH]c-3cc12 ZINC000005647388 275043024 /nfs/dbraw/zinc/04/30/24/275043024.db2.gz GVSKEALMUDSJFY-UHFFFAOYSA-N -1 3 328.327 3.382 40 5 EGBBHM O=c1c2ccccc2[nH]c2c([O-])c3c(cc12)[nH]c1ccccc1c3=O ZINC000005647388 275043027 /nfs/dbraw/zinc/04/30/27/275043027.db2.gz GVSKEALMUDSJFY-UHFFFAOYSA-N -1 3 328.327 3.382 40 5 EGBBHM COc1c(F)c(F)c(C(=O)[N-]c2cccc([N+](=O)[O-])c2)c(F)c1F ZINC000009141710 453244351 /nfs/dbraw/zinc/24/43/51/453244351.db2.gz IWKISZMZXLOJOH-UHFFFAOYSA-N -1 3 344.220 3.412 40 5 EGBBHM COc1ccc(C(=O)Sc2nc3ccc([N+](=O)[O-])cc3[n-]2)c(O)c1 ZINC000409393710 457598257 /nfs/dbraw/zinc/59/82/57/457598257.db2.gz ZDXDNCKINSIZMW-UHFFFAOYSA-N -1 3 345.336 3.118 40 5 EGBBHM COc1ccc(C(=O)Sc2nc3cc([N+](=O)[O-])ccc3[n-]2)c(O)c1 ZINC000409393710 457598261 /nfs/dbraw/zinc/59/82/61/457598261.db2.gz ZDXDNCKINSIZMW-UHFFFAOYSA-N -1 3 345.336 3.118 40 5 EGBBHM O=C([N-]c1nnc(Cc2ccc([N+](=O)[O-])cc2)s1)c1cccs1 ZINC000004893618 210314672 /nfs/dbraw/zinc/31/46/72/210314672.db2.gz DIPWUHJEQBISSC-UHFFFAOYSA-N -1 3 346.393 3.351 40 5 EGBBHM C[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc2c(c1)CCC2 ZINC000223184475 456053636 /nfs/dbraw/zinc/05/36/36/456053636.db2.gz ZSWJBBIOUOWFDO-GFCCVEGCSA-N -1 3 346.408 3.123 40 5 EGBBHM CCc1ccc(CC)c(C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000223871468 456061655 /nfs/dbraw/zinc/06/16/55/456061655.db2.gz XZXHKCHJNYOHRH-UHFFFAOYSA-N -1 3 348.424 3.198 40 5 EGBBHM Cc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cc2Cl)cc1 ZINC000005415949 452868730 /nfs/dbraw/zinc/86/87/30/452868730.db2.gz PCQZDTRKWNZEFC-UHFFFAOYSA-N -1 3 326.761 3.357 40 5 EGBBHM O=C(Sc1nc2ccc([N+](=O)[O-])cc2[n-]1)c1ccc([N+](=O)[O-])cc1 ZINC000409392063 457598812 /nfs/dbraw/zinc/59/88/12/457598812.db2.gz NQYVMETWQCEGST-UHFFFAOYSA-N -1 3 344.308 3.312 40 5 EGBBHM O=C(Sc1nc2cc([N+](=O)[O-])ccc2[n-]1)c1ccc([N+](=O)[O-])cc1 ZINC000409392063 457598817 /nfs/dbraw/zinc/59/88/17/457598817.db2.gz NQYVMETWQCEGST-UHFFFAOYSA-N -1 3 344.308 3.312 40 5 EGBBHM CC(C)c1nc([N-]C(=O)c2ccc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]1 ZINC000079936467 217265992 /nfs/dbraw/zinc/26/59/92/217265992.db2.gz PEKFYARZZBEMGS-UHFFFAOYSA-N -1 3 343.265 3.107 40 5 EGBBHM O=C(Nc1ccccc1[O-])c1ccc(Br)cc1[N+](=O)[O-] ZINC000080001039 217270123 /nfs/dbraw/zinc/27/01/23/217270123.db2.gz BEJVMGFVTYLWBZ-UHFFFAOYSA-N -1 3 337.129 3.315 40 5 EGBBHM Cc1ccc([C@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)c1 ZINC000014219419 453520773 /nfs/dbraw/zinc/52/07/73/453520773.db2.gz SWOFZVWWVPZGGS-ZDUSSCGKSA-N -1 3 334.397 3.251 40 5 EGBBHM CCc1ccc([C@@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000014219118 453521710 /nfs/dbraw/zinc/52/17/10/453521710.db2.gz RXCCABJMKLSWGW-GFCCVEGCSA-N -1 3 334.397 3.197 40 5 EGBBHM CC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnc(-c2ccco2)[n-]1 ZINC000408581619 457582415 /nfs/dbraw/zinc/58/24/15/457582415.db2.gz JRDWMWCQGBMSMS-UHFFFAOYSA-N -1 3 330.325 3.327 40 5 EGBBHM CC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccco2)n[n-]1 ZINC000408581619 457582421 /nfs/dbraw/zinc/58/24/21/457582421.db2.gz JRDWMWCQGBMSMS-UHFFFAOYSA-N -1 3 330.325 3.327 40 5 EGBBHM CC(=O)c1cc([N+](=O)[O-])ccc1Sc1n[n-]c(-c2ccco2)n1 ZINC000408581619 457582429 /nfs/dbraw/zinc/58/24/29/457582429.db2.gz JRDWMWCQGBMSMS-UHFFFAOYSA-N -1 3 330.325 3.327 40 5 EGBBHM Cc1c(C(=O)[N-]c2ncc([N+](=O)[O-])s2)oc2c1C(=O)CC(C)(C)C2 ZINC000016806023 453622284 /nfs/dbraw/zinc/62/22/84/453622284.db2.gz OMKXVSLIJHEHPI-UHFFFAOYSA-N -1 3 349.368 3.360 40 5 EGBBHM CC1(C)[C@@H]2CC[C@@]1(C)[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C2 ZINC000107487591 454759109 /nfs/dbraw/zinc/75/91/09/454759109.db2.gz ZWOUAHBUIGPPCJ-WPGHFRTFSA-N -1 3 338.429 3.088 40 5 EGBBHM O=C([N-]c1cccc([N+](=O)[O-])c1)c1snnc1-c1cccs1 ZINC000225789393 242035571 /nfs/dbraw/zinc/03/55/71/242035571.db2.gz IGBZCPPFGOLING-UHFFFAOYSA-N -1 3 332.366 3.427 40 5 EGBBHM O=[N+]([O-])c1ccc(OCc2n[n-]c(=S)n2-c2ccccc2)cc1 ZINC000006534210 452950472 /nfs/dbraw/zinc/95/04/72/452950472.db2.gz VKRAKPDEFYBBPE-UHFFFAOYSA-N -1 3 328.353 3.043 40 5 EGBBHM O=[N+]([O-])c1ccc(F)c([N-]S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000000524269 452613113 /nfs/dbraw/zinc/61/31/13/452613113.db2.gz MDKPNBHMHYMUMP-UHFFFAOYSA-N -1 3 330.724 3.188 40 5 EGBBHM CC[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(C)cc1 ZINC000014219712 453521317 /nfs/dbraw/zinc/52/13/17/453521317.db2.gz TVCYKXMDTBSGJA-CQSZACIVSA-N -1 3 334.397 3.333 40 5 EGBBHM Cc1ccc(C)c([C@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000013674685 453480469 /nfs/dbraw/zinc/48/04/69/453480469.db2.gz RCZIYUNTEDFBMD-ZDUSSCGKSA-N -1 3 334.397 3.251 40 5 EGBBHM COc1ccc(C(=O)Sc2nc3ccc([N+](=O)[O-])cc3[n-]2)cc1 ZINC000409390202 457598665 /nfs/dbraw/zinc/59/86/65/457598665.db2.gz BYKQDKZPQCQFBF-UHFFFAOYSA-N -1 3 329.337 3.412 40 5 EGBBHM COc1ccc(C(=O)Sc2nc3cc([N+](=O)[O-])ccc3[n-]2)cc1 ZINC000409390202 457598671 /nfs/dbraw/zinc/59/86/71/457598671.db2.gz BYKQDKZPQCQFBF-UHFFFAOYSA-N -1 3 329.337 3.412 40 5 EGBBHM Cc1ccc(NCCN(C)C)c2c(=O)c3ccc([O-])cc3sc12 ZINC000100822836 454467825 /nfs/dbraw/zinc/46/78/25/454467825.db2.gz BWAMCQAPFNUITP-UHFFFAOYSA-N -1 3 328.437 3.402 40 5 EGBBHM CC1(C)[C@H]2CC[C@]1(C)[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C2 ZINC000195551090 455984053 /nfs/dbraw/zinc/98/40/53/455984053.db2.gz ZWOUAHBUIGPPCJ-HZUKXOBISA-N -1 3 338.429 3.088 40 5 EGBBHM CCC(=O)Nc1ccc(Cl)c([N-]C(=O)c2ccc([N+](=O)[O-])o2)c1 ZINC000014258457 453528329 /nfs/dbraw/zinc/52/83/29/453528329.db2.gz YXGCILUIGXGOMA-UHFFFAOYSA-N -1 3 337.719 3.442 40 5 EGBBHM Cc1ccc(NCCN(C)C)c2c([O-])c3c(=O)cccc-3sc12 ZINC000100824579 454467942 /nfs/dbraw/zinc/46/79/42/454467942.db2.gz HCIMAMJSIOPRMK-UHFFFAOYSA-N -1 3 328.437 3.402 40 5 EGBBHM Cc1cc(F)ccc1S(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1Cl ZINC000192804149 455697273 /nfs/dbraw/zinc/69/72/73/455697273.db2.gz BPXZTKVOGPCEMY-UHFFFAOYSA-N -1 3 344.751 3.497 40 5 EGBBHM Cc1sc2[n-]c(-c3cc4c(cc3[N+](=O)[O-])OCO4)nc(=O)c2c1C ZINC000408734907 457588008 /nfs/dbraw/zinc/58/80/08/457588008.db2.gz LIROVVVBOHUPIU-UHFFFAOYSA-N -1 3 345.336 3.318 40 5 EGBBHM O=C([N-]c1cccc([N+](=O)[O-])c1)c1snnc1-c1ccccc1 ZINC000225759833 242022851 /nfs/dbraw/zinc/02/28/51/242022851.db2.gz VBUJFVARWLORPD-UHFFFAOYSA-N -1 3 326.337 3.366 40 5 EGBBHM Cc1ccc([N+](=O)[O-])c([N-]C(=S)NC(=O)c2cccs2)c1C ZINC000021596286 453678768 /nfs/dbraw/zinc/67/87/68/453678768.db2.gz PEOVWRVEDTWVHR-UHFFFAOYSA-N -1 3 335.410 3.400 40 5 EGBBHM CSc1ccccc1[N-]S(=O)(=O)Cc1cccc([N+](=O)[O-])c1 ZINC000216328508 241182536 /nfs/dbraw/zinc/18/25/36/241182536.db2.gz ZPTCFCVUSFXONE-UHFFFAOYSA-N -1 3 338.410 3.259 40 5 EGBBHM O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccccc2Cl)ccc1F ZINC000226862915 205160519 /nfs/dbraw/zinc/16/05/19/205160519.db2.gz SRWSCGRGGRTODG-UHFFFAOYSA-N -1 3 330.724 3.188 40 5 EGBBHM Cc1onc(-c2ccccc2)c1C(=O)[N-]c1ncc([N+](=O)[O-])s1 ZINC000004704365 452815307 /nfs/dbraw/zinc/81/53/07/452815307.db2.gz UYYQKLFHMYQRSN-UHFFFAOYSA-N -1 3 330.325 3.267 40 5 EGBBHM COc1ccc(CC(=O)Sc2nc3ccc([N+](=O)[O-])cc3[n-]2)cc1 ZINC000409392520 457598126 /nfs/dbraw/zinc/59/81/26/457598126.db2.gz PZVKNJWRDLQINT-UHFFFAOYSA-N -1 3 343.364 3.341 40 5 EGBBHM COc1ccc(CC(=O)Sc2nc3cc([N+](=O)[O-])ccc3[n-]2)cc1 ZINC000409392520 457598130 /nfs/dbraw/zinc/59/81/30/457598130.db2.gz PZVKNJWRDLQINT-UHFFFAOYSA-N -1 3 343.364 3.341 40 5 EGBBHM O=C(Nc1cccc(-c2cc[nH]n2)c1)c1n[n-]c2ccc([N+](=O)[O-])cc21 ZINC000024892203 202123299 /nfs/dbraw/zinc/12/32/99/202123299.db2.gz JLGLSMQNVXMGDZ-UHFFFAOYSA-N -1 3 348.322 3.114 40 5 EGBBHM O=[N+]([O-])c1ccc([N-]c2nc(Cl)nc(N3CCCCC3)n2)cc1 ZINC000005338127 452860106 /nfs/dbraw/zinc/86/01/06/452860106.db2.gz NQVHIZVPBFAYQS-UHFFFAOYSA-N -1 3 334.767 3.167 40 5 EGBBHM O=Cc1cc([N+](=O)[O-])ccc1Sc1nc2cc([N+](=O)[O-])ccc2[n-]1 ZINC000016431396 453605901 /nfs/dbraw/zinc/60/59/01/453605901.db2.gz HDHPJVSKCTZYAE-UHFFFAOYSA-N -1 3 344.308 3.343 40 5 EGBBHM O=C(CSc1ccc([N+](=O)[O-])cn1)Nc1cc(Cl)ccc1[O-] ZINC000408543814 457580829 /nfs/dbraw/zinc/58/08/29/457580829.db2.gz RASQXYNGJBHBDY-UHFFFAOYSA-N -1 3 339.760 3.080 40 5 EGBBHM CCc1ccc(C(=O)NC(=S)[N-]c2ccccc2[N+](=O)[O-])cc1 ZINC000021596425 453679235 /nfs/dbraw/zinc/67/92/35/453679235.db2.gz DVRHDTBSURGWKL-UHFFFAOYSA-N -1 3 329.381 3.284 40 5 EGBBHM Cc1ccc(C)c([C@@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000013674683 453480498 /nfs/dbraw/zinc/48/04/98/453480498.db2.gz RCZIYUNTEDFBMD-CYBMUJFWSA-N -1 3 334.397 3.251 40 5 EGBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1ccc2ccccc2c1 ZINC000222772203 456050908 /nfs/dbraw/zinc/05/09/08/456050908.db2.gz OEJVYWJBVFJUIT-UHFFFAOYSA-N -1 3 342.376 3.227 40 5 EGBBHM CC(C)CSc1nnc([N-]C(=O)c2ccc([N+](=O)[O-])cc2)s1 ZINC000225548713 535257907 /nfs/dbraw/zinc/25/79/07/535257907.db2.gz LVTKEWGTIXXWGX-UHFFFAOYSA-N -1 3 338.414 3.447 40 5 EGBBHM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000014138458 453511082 /nfs/dbraw/zinc/51/10/82/453511082.db2.gz SJDNLXWJIXEOCA-UHFFFAOYSA-N -1 3 326.761 3.357 40 5 EGBBHM Cc1c([N-]S(=O)(=O)Cc2ccc(Cl)cc2)cccc1[N+](=O)[O-] ZINC000014291498 453529060 /nfs/dbraw/zinc/52/90/60/453529060.db2.gz AZXHIISPTVCFSQ-UHFFFAOYSA-N -1 3 340.788 3.499 40 5 EGBBHM O=[N+]([O-])c1ccc(Sc2nnc(-c3ccco3)[n-]2)c([N+](=O)[O-])c1 ZINC000409274039 457597421 /nfs/dbraw/zinc/59/74/21/457597421.db2.gz UFTAOODRNDTWHO-UHFFFAOYSA-N -1 3 333.285 3.032 40 5 EGBBHM O=[N+]([O-])c1ccc(Sc2nc(-c3ccco3)n[n-]2)c([N+](=O)[O-])c1 ZINC000409274039 457597428 /nfs/dbraw/zinc/59/74/28/457597428.db2.gz UFTAOODRNDTWHO-UHFFFAOYSA-N -1 3 333.285 3.032 40 5 EGBBHM O=[N+]([O-])c1ccc(Sc2n[n-]c(-c3ccco3)n2)c([N+](=O)[O-])c1 ZINC000409274039 457597431 /nfs/dbraw/zinc/59/74/31/457597431.db2.gz UFTAOODRNDTWHO-UHFFFAOYSA-N -1 3 333.285 3.032 40 5 EGBBHM Cc1ccc(C(=O)NC(=S)[N-]c2ccccc2[N+](=O)[O-])c(C)c1 ZINC000006714730 452976380 /nfs/dbraw/zinc/97/63/80/452976380.db2.gz BWJIWMAVRKABLO-UHFFFAOYSA-N -1 3 329.381 3.338 40 5 EGBBHM CC[C@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc(C)cc1 ZINC000014219714 453520943 /nfs/dbraw/zinc/52/09/43/453520943.db2.gz TVCYKXMDTBSGJA-AWEZNQCLSA-N -1 3 334.397 3.333 40 5 EGBBHM Cc1ccc(NCCN(C)C)c2c(=O)c3cccc([O-])c3sc12 ZINC000005390349 452867354 /nfs/dbraw/zinc/86/73/54/452867354.db2.gz DJUBUYKROHOSEO-UHFFFAOYSA-N -1 3 328.437 3.402 40 5 EGBBHM COc1c(C)cccc1C(=O)NC(=S)[N-]c1ccccc1[N+](=O)[O-] ZINC000009064057 453240855 /nfs/dbraw/zinc/24/08/55/453240855.db2.gz GMZXOBKVFYNEMG-UHFFFAOYSA-N -1 3 345.380 3.039 40 5 EGBBHM O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]CCC1CCCCCC1 ZINC000010543494 257860227 /nfs/dbraw/zinc/86/02/27/257860227.db2.gz KYCWRXSFBUUWAV-UHFFFAOYSA-N -1 3 326.418 3.234 40 5 EGBBHM C[C@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)c1ccccc1 ZINC000041095186 453955788 /nfs/dbraw/zinc/95/57/88/453955788.db2.gz YGRSAFARKSDZHD-JTQLQIEISA-N -1 3 340.788 3.288 40 5 EGBBHM CCn1c(Sc2ccc([N+](=O)[O-])cn2)nnc1-c1ccccc1[O-] ZINC000004998478 452830718 /nfs/dbraw/zinc/83/07/18/452830718.db2.gz GYWXBYUVIJPDRI-UHFFFAOYSA-N -1 3 343.368 3.125 40 5 EGBBHM Cc1ccc([C@H](C[N+](=O)[O-])c2c(=O)[nH][n-]c2-c2ccccc2O)cc1 ZINC000095867968 454232180 /nfs/dbraw/zinc/23/21/80/454232180.db2.gz OMJOHIRNKHTCMV-AWEZNQCLSA-N -1 3 339.351 3.205 40 5 EGBBHM C[C@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc2c(c1)CCC2 ZINC000223184526 456054005 /nfs/dbraw/zinc/05/40/05/456054005.db2.gz ZSWJBBIOUOWFDO-LBPRGKRZSA-N -1 3 346.408 3.123 40 5 EGBBHM Cc1cc(C)cc(C(=O)NC(=S)[N-]c2ccccc2[N+](=O)[O-])c1 ZINC000017067471 453627359 /nfs/dbraw/zinc/62/73/59/453627359.db2.gz MGKZTIYJRBAXEV-UHFFFAOYSA-N -1 3 329.381 3.338 40 5 EGBBHM O=C([N-]c1nnc(-c2ccccc2)s1)c1ccccc1[N+](=O)[O-] ZINC000004070385 527530870 /nfs/dbraw/zinc/53/08/70/527530870.db2.gz XYMFIINTFGBQTK-UHFFFAOYSA-N -1 3 326.337 3.366 40 5 EGBBHM Cc1ccc([C@@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])c(C)c1 ZINC000014219417 453521206 /nfs/dbraw/zinc/52/12/06/453521206.db2.gz SWOFZVWWVPZGGS-CYBMUJFWSA-N -1 3 334.397 3.251 40 5 EGBBHM CCc1ccc([C@H](C)[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000014219120 453521518 /nfs/dbraw/zinc/52/15/18/453521518.db2.gz RXCCABJMKLSWGW-LBPRGKRZSA-N -1 3 334.397 3.197 40 5 EGBBHM CC(C)c1ccc(C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000223725488 456059988 /nfs/dbraw/zinc/05/99/88/456059988.db2.gz ZLYZDBJBBBPHEN-UHFFFAOYSA-N -1 3 334.397 3.197 40 5 EGBBHM COc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1noc2c1CCCCC2 ZINC000020258780 212114414 /nfs/dbraw/zinc/11/44/14/212114414.db2.gz YQXCLFVKCJPVHV-UHFFFAOYSA-N -1 3 331.328 3.113 40 5 EGBBHM Cc1ccc([N-]C(=S)NC(=O)c2cccc(F)c2)c([N+](=O)[O-])c1 ZINC000021596235 453679161 /nfs/dbraw/zinc/67/91/61/453679161.db2.gz QXLJMYOQGZBCII-UHFFFAOYSA-N -1 3 333.344 3.169 40 5 EGBBHM CCOc1ccccc1-c1nc(Sc2ccc([N+](=O)[O-])cn2)n[n-]1 ZINC000408528916 457580952 /nfs/dbraw/zinc/58/09/52/457580952.db2.gz XLKYYGCOTIJENP-UHFFFAOYSA-N -1 3 343.368 3.325 40 5 EGBBHM CC(=O)c1cc([N+](=O)[O-])ccc1Sc1nnc(-c2ccccn2)[n-]1 ZINC000408583159 457581911 /nfs/dbraw/zinc/58/19/11/457581911.db2.gz RYJJDPSGNQAHAJ-UHFFFAOYSA-N -1 3 341.352 3.129 40 5 EGBBHM CC(=O)c1cc([N+](=O)[O-])ccc1Sc1nc(-c2ccccn2)n[n-]1 ZINC000408583159 457581918 /nfs/dbraw/zinc/58/19/18/457581918.db2.gz RYJJDPSGNQAHAJ-UHFFFAOYSA-N -1 3 341.352 3.129 40 5 EGBBHM CC(=O)c1cc([N+](=O)[O-])ccc1Sc1n[n-]c(-c2ccccn2)n1 ZINC000408583159 457581924 /nfs/dbraw/zinc/58/19/24/457581924.db2.gz RYJJDPSGNQAHAJ-UHFFFAOYSA-N -1 3 341.352 3.129 40 5 EGBBHM Cc1ccc([N+](=O)[O-])c([N-]C(=S)NC(=O)c2cccc(F)c2)c1C ZINC000021596232 546522688 /nfs/dbraw/zinc/52/26/88/546522688.db2.gz LIHURNWAOYQCPB-UHFFFAOYSA-N -1 3 347.371 3.478 40 5 EGBBHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1[N+](=O)[O-] ZINC000005121396 210394577 /nfs/dbraw/zinc/39/45/77/210394577.db2.gz WGQHQUSBVBTMOL-UHFFFAOYSA-N -1 3 326.761 3.357 40 5 EGBBHM CC(C)CSc1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000222985977 456052894 /nfs/dbraw/zinc/05/28/94/456052894.db2.gz RFVCKGSHUBQWMG-UHFFFAOYSA-N -1 3 338.414 3.447 40 5 EGBBHM O=C(Sc1nc2ccc([N+](=O)[O-])cc2[n-]1)c1cccc([N+](=O)[O-])c1 ZINC000409392948 457598938 /nfs/dbraw/zinc/59/89/38/457598938.db2.gz UIIWUSCJBCHSIN-UHFFFAOYSA-N -1 3 344.308 3.312 40 5 EGBBHM O=C(Sc1nc2cc([N+](=O)[O-])ccc2[n-]1)c1cccc([N+](=O)[O-])c1 ZINC000409392948 457598942 /nfs/dbraw/zinc/59/89/42/457598942.db2.gz UIIWUSCJBCHSIN-UHFFFAOYSA-N -1 3 344.308 3.312 40 5 EGBBHM CCOC(=O)Cc1csc(=NSc2ccccc2[N+](=O)[O-])[n-]1 ZINC000005472983 452877144 /nfs/dbraw/zinc/87/71/44/452877144.db2.gz QUGVKVKQLUEVMV-UHFFFAOYSA-N -1 3 339.398 3.276 40 5 EGBBHM O=C([N-]c1nnc(-c2ccccc2)s1)c1cccc([N+](=O)[O-])c1 ZINC000004070384 210112298 /nfs/dbraw/zinc/11/22/98/210112298.db2.gz YHVWVZGDYCIGRZ-UHFFFAOYSA-N -1 3 326.337 3.366 40 5 EGBBHM CCOC(=O)c1c([O-])c2cc([N+](=O)[O-])ccc2nc1C(F)(F)F ZINC000036433515 276296885 /nfs/dbraw/zinc/29/68/85/276296885.db2.gz XXVDXNXGSISTJU-UHFFFAOYSA-N -1 3 330.218 3.044 40 5 EGBBHM CC(C)(C)c1ccc(C[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000033760759 453917599 /nfs/dbraw/zinc/91/75/99/453917599.db2.gz SLIHVMIWAQXEGY-UHFFFAOYSA-N -1 3 348.424 3.371 40 5 EGBBHM