smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(NS(=O)(=O)c2c(C)ccc(C)c2[N+](=O)[O-])cc1N1CCOC1=O ZINC000790393369 1078014113 /nfs/dbraw/zinc/01/41/13/1078014113.db2.gz HVKRTXXXKSBTIV-UHFFFAOYSA-N 0 2 421.431 2.978 20 5 HFBDLN O=[N+]([O-])c1cc(NS(=O)(=O)c2cnn(CC(F)F)c2)ccc1Br ZINC000790068066 1077920913 /nfs/dbraw/zinc/92/09/13/1077920913.db2.gz LNXLYDUMGVAVIT-UHFFFAOYSA-N 0 2 411.184 2.620 20 5 HFBDLN COC(=O)c1cc(Cl)cc(S(=O)(=O)Nc2ccc(F)c([N+](=O)[O-])c2)c1OC ZINC000790050597 1077930250 /nfs/dbraw/zinc/93/02/50/1077930250.db2.gz VCEPYCGLEWJYCE-UHFFFAOYSA-N 0 2 418.786 2.983 20 5 HFBDLN O=[N+]([O-])c1cc(Br)cc(NS(=O)(=O)c2cnn(CC3CC3)c2)c1 ZINC000790085650 1077933120 /nfs/dbraw/zinc/93/31/20/1077933120.db2.gz UEXXFJYTJCFIHT-UHFFFAOYSA-N 0 2 401.242 2.765 20 5 HFBDLN CC[C@H](C)n1ncc(NS(=O)(=O)c2ccc(N3CCOC3=O)c([N+](=O)[O-])c2)c1C ZINC000790418721 1078022108 /nfs/dbraw/zinc/02/21/08/1078022108.db2.gz GOMCDVNKCOHOSE-NSHDSACASA-N 0 2 423.451 2.828 20 5 HFBDLN Cn1nc([C@@H]2CCCOC2)cc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000790486655 1078042365 /nfs/dbraw/zinc/04/23/65/1078042365.db2.gz XWRUIOVVLVZASY-SNVBAGLBSA-N 0 2 400.844 2.677 20 5 HFBDLN COc1ccncc1COC(=O)c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1O ZINC000805556890 1079142247 /nfs/dbraw/zinc/14/22/47/1079142247.db2.gz GZMTUYDUEGBUQY-UHFFFAOYSA-N 0 2 404.766 2.900 20 5 HFBDLN Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2nnc(C(F)F)s2)c(C)c1[N+](=O)[O-] ZINC000790639964 1078073173 /nfs/dbraw/zinc/07/31/73/1078073173.db2.gz PEZQLURMFDFBOE-UHFFFAOYSA-N 0 2 409.352 2.710 20 5 HFBDLN CS(=O)(=O)Nc1cc(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)cc(C(F)(F)F)c1 ZINC000792313094 1077802143 /nfs/dbraw/zinc/80/21/43/1077802143.db2.gz UDEBIBABPGRESU-UHFFFAOYSA-N 0 2 419.337 2.943 20 5 HFBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(NN2C(=O)[C@@H]3CC=CC[C@H]3C2=O)c1 ZINC000789994319 1077894413 /nfs/dbraw/zinc/89/44/13/1077894413.db2.gz BXPLSDYPXZIKRN-HZPDHXFCSA-N 0 2 422.397 2.831 20 5 HFBDLN Cc1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)Nc2ccc(-n3ccc(=O)cc3)nc2)c1 ZINC000788132840 1077061726 /nfs/dbraw/zinc/06/17/26/1077061726.db2.gz VBYHHYGHGIFVLN-UHFFFAOYSA-N 0 2 420.834 2.903 20 5 HFBDLN CO[C@H](C)c1nsc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)n1 ZINC000788215161 1077081258 /nfs/dbraw/zinc/08/12/58/1077081258.db2.gz SBLDEWWJCXPRMJ-ZCFIWIBFSA-N 0 2 423.270 2.717 20 5 HFBDLN C[C@H](O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000791573382 1077467931 /nfs/dbraw/zinc/46/79/31/1077467931.db2.gz KVMQRFXNQUVPAH-JTQLQIEISA-N 0 2 414.823 2.587 20 5 HFBDLN Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccnc2N2CCCC2)c(C)c1[N+](=O)[O-] ZINC000790635914 1078070750 /nfs/dbraw/zinc/07/07/50/1078070750.db2.gz XRXFQIRQNSYGDH-UHFFFAOYSA-N 0 2 421.435 2.916 20 5 HFBDLN O=C(NCCN1C(=O)S/C(=C\c2ccccc2)C1=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000788261780 1077088603 /nfs/dbraw/zinc/08/86/03/1077088603.db2.gz FIDXFLAQNUBJMN-YBEGLDIGSA-N 0 2 413.411 2.767 20 5 HFBDLN COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc(Br)nc1OC ZINC000788760433 1077279089 /nfs/dbraw/zinc/27/90/89/1077279089.db2.gz HTXLZKNLQMCIFP-UHFFFAOYSA-N 0 2 418.225 2.570 20 5 HFBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(NN2C(=O)[C@@H]3CC=CC[C@@H]3C2=O)c1 ZINC000789994320 1077894521 /nfs/dbraw/zinc/89/45/21/1077894521.db2.gz BXPLSDYPXZIKRN-IYBDPMFKSA-N 0 2 422.397 2.831 20 5 HFBDLN Cn1nc([C@H]2CCCOC2)cc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000790486654 1078042398 /nfs/dbraw/zinc/04/23/98/1078042398.db2.gz XWRUIOVVLVZASY-JTQLQIEISA-N 0 2 400.844 2.677 20 5 HFBDLN Cc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)c(N(C)C)n1 ZINC000790639902 1078073122 /nfs/dbraw/zinc/07/31/22/1078073122.db2.gz OUWMCTFSUUFRPQ-UHFFFAOYSA-N 0 2 409.424 2.690 20 5 HFBDLN Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2nnc(CC(C)C)s2)c(C)c1[N+](=O)[O-] ZINC000790634953 1078070259 /nfs/dbraw/zinc/07/02/59/1078070259.db2.gz PFPHHEDNSVLNLR-UHFFFAOYSA-N 0 2 415.453 2.971 20 5 HFBDLN CNC(=O)Oc1cccc(NS(=O)(=O)c2ccc([N+](=O)[O-])c3cccnc32)c1 ZINC000793451811 1078175192 /nfs/dbraw/zinc/17/51/92/1078175192.db2.gz ILKPFBGINPSONG-UHFFFAOYSA-N 0 2 402.388 2.662 20 5 HFBDLN COC(=O)c1cc2c(cc1NS(=O)(=O)c1c(C)cc([N+](=O)[O-])cc1C)OCO2 ZINC000792702506 1077978570 /nfs/dbraw/zinc/97/85/70/1077978570.db2.gz QDNNZJJRBVACHG-UHFFFAOYSA-N 0 2 408.388 2.528 20 5 HFBDLN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N3CCOCC3)c(F)c2)c1[N+](=O)[O-] ZINC000790391152 1078013017 /nfs/dbraw/zinc/01/30/17/1078013017.db2.gz VIILYANFAHQZCU-UHFFFAOYSA-N 0 2 409.439 2.988 20 5 HFBDLN Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cnccc2-n2cccn2)c(C)c1[N+](=O)[O-] ZINC000790633387 1078069037 /nfs/dbraw/zinc/06/90/37/1078069037.db2.gz DSUCAQZSIOPQGF-UHFFFAOYSA-N 0 2 418.391 2.501 20 5 HFBDLN Cc1c(Cl)cc(S(=O)(=O)Nc2cc(Br)nn2C)cc1[N+](=O)[O-] ZINC000794058139 1078367474 /nfs/dbraw/zinc/36/74/74/1078367474.db2.gz PSPJIZQMTFWJOK-UHFFFAOYSA-N 0 2 409.649 2.853 20 5 HFBDLN Cc1ccc(CS(=O)(=O)[N-]C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)c(C)c1 ZINC000792060723 1077666508 /nfs/dbraw/zinc/66/65/08/1077666508.db2.gz RMWPBRJILNJJCA-UHFFFAOYSA-N 0 2 414.443 2.657 20 5 HFBDLN COCc1csc(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)n1 ZINC000790633840 1078070055 /nfs/dbraw/zinc/07/00/55/1078070055.db2.gz HDJXKUCYWFPTJP-UHFFFAOYSA-N 0 2 402.410 2.524 20 5 HFBDLN CCOc1cc(N2CCN(C(=O)c3ccc([N+](=O)[O-])cc3O)CC2)ccc1[N+](=O)[O-] ZINC000794046069 1078365464 /nfs/dbraw/zinc/36/54/64/1078365464.db2.gz WYZGNDZCJIZWBH-UHFFFAOYSA-N 0 2 416.390 2.570 20 5 HFBDLN O=C(OCCCCCO)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000787987354 1077033455 /nfs/dbraw/zinc/03/34/55/1077033455.db2.gz BFJHIULBTKPEIJ-UHFFFAOYSA-N 0 2 408.432 2.715 20 5 HFBDLN Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cnc(CC3CC3)nc2)c(C)c1[N+](=O)[O-] ZINC000789739421 1077772885 /nfs/dbraw/zinc/77/28/85/1077772885.db2.gz VYGCNVOPFVHKJL-UHFFFAOYSA-N 0 2 407.408 2.663 20 5 HFBDLN CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCS[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000789962289 1077871710 /nfs/dbraw/zinc/87/17/10/1077871710.db2.gz SYKYSIBFPKVJQS-GXTWGEPZSA-N 0 2 405.398 2.872 20 5 HFBDLN Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc3c2CCN(C)C3)c(C)c1[N+](=O)[O-] ZINC000790391883 1078013295 /nfs/dbraw/zinc/01/32/95/1078013295.db2.gz OIYJXEBWGRAKHH-UHFFFAOYSA-N 0 2 420.447 2.909 20 5 HFBDLN CCn1cc([C@H](O)CN(Cc2ccccc2)C(=O)c2ccc([N+](=O)[O-])cc2O)cn1 ZINC000791135934 1077316843 /nfs/dbraw/zinc/31/68/43/1077316843.db2.gz XYIWOFWXRXOAJG-HXUWFJFHSA-N 0 2 410.430 2.893 20 5 HFBDLN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cccc(NN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1 ZINC000789994318 1077894502 /nfs/dbraw/zinc/89/45/02/1077894502.db2.gz BXPLSDYPXZIKRN-HOTGVXAUSA-N 0 2 422.397 2.831 20 5 HFBDLN O=C(NCCN1C(=O)S/C(=C/c2ccccc2)C1=O)c1cc(O)ccc1[N+](=O)[O-] ZINC000788261779 1077088631 /nfs/dbraw/zinc/08/86/31/1077088631.db2.gz FIDXFLAQNUBJMN-MHWRWJLKSA-N 0 2 413.411 2.767 20 5 HFBDLN COc1ccc(S(=O)(=O)Nc2ccc(Br)nc2OC)cc1[N+](=O)[O-] ZINC000788759386 1077278569 /nfs/dbraw/zinc/27/85/69/1077278569.db2.gz CAQYDTCKIWFVCA-UHFFFAOYSA-N 0 2 418.225 2.570 20 5 HFBDLN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2nsc(-c3ccccc3)n2)c([N+](=O)[O-])c1 ZINC000789739908 1077774276 /nfs/dbraw/zinc/77/42/76/1077774276.db2.gz OTLXZACYAJDVEV-UHFFFAOYSA-N 0 2 407.389 2.822 20 5 HFBDLN COc1cccc(C2=NO[C@@H](C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)n[nH]3)C2)c1 ZINC000792642224 1077951333 /nfs/dbraw/zinc/95/13/33/1077951333.db2.gz PYLURPCEHBFVIE-MRXNPFEDSA-N 0 2 408.374 2.520 20 5 HFBDLN CCn1c(=O)c2ccc(C(=O)Oc3ccc(OC)c([N+](=O)[O-])c3)cc2[nH]c1=S ZINC000792119513 1077704162 /nfs/dbraw/zinc/70/41/62/1077704162.db2.gz BQWGQCVFNMOTBF-UHFFFAOYSA-N 0 2 401.400 2.841 20 5 HFBDLN CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CCS[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000789962291 1077871683 /nfs/dbraw/zinc/87/16/83/1077871683.db2.gz SYKYSIBFPKVJQS-JSGCOSHPSA-N 0 2 405.398 2.872 20 5 HFBDLN COc1cccc(C2=NO[C@H](C(=O)Nc3nc(-c4cccc([N+](=O)[O-])c4)n[nH]3)C2)c1 ZINC000792642221 1077951390 /nfs/dbraw/zinc/95/13/90/1077951390.db2.gz PYLURPCEHBFVIE-INIZCTEOSA-N 0 2 408.374 2.520 20 5 HFBDLN Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc3c2OCCC3=O)c(C)c1[N+](=O)[O-] ZINC000790404564 1078019167 /nfs/dbraw/zinc/01/91/67/1078019167.db2.gz MPUNRLGLQGAOPI-UHFFFAOYSA-N 0 2 421.387 2.886 20 5 HFBDLN Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccnc2-n2cccn2)c(C)c1[N+](=O)[O-] ZINC000790633809 1078069966 /nfs/dbraw/zinc/06/99/66/1078069966.db2.gz GQZKSZUHTIUUIV-UHFFFAOYSA-N 0 2 418.391 2.501 20 5 HFBDLN Cc1cc(C2CC2)nc(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)n1 ZINC000790642537 1078091009 /nfs/dbraw/zinc/09/10/09/1078091009.db2.gz PBGXTFKXUWYOPZ-UHFFFAOYSA-N 0 2 407.408 2.896 20 5 HFBDLN CCn1cc([C@@H](O)CN(Cc2ccccc2)C(=O)c2ccc([N+](=O)[O-])cc2O)cn1 ZINC000791135931 1077316950 /nfs/dbraw/zinc/31/69/50/1077316950.db2.gz XYIWOFWXRXOAJG-FQEVSTJZSA-N 0 2 410.430 2.893 20 5 HFBDLN COC(=O)c1cc(NS(=O)(=O)Cc2ccccc2[N+](=O)[O-])c(C)c([N+](=O)[O-])c1 ZINC000792662732 1077963895 /nfs/dbraw/zinc/96/38/95/1077963895.db2.gz YSKXUSVKCZBAHC-UHFFFAOYSA-N 0 2 409.376 2.540 20 5 HFBDLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1C[C@@H](O)C(C)(C)C1 ZINC000790294841 1077988150 /nfs/dbraw/zinc/98/81/50/1077988150.db2.gz YLDHAUZOXDLHKJ-GOSISDBHSA-N 0 2 421.475 2.611 20 5 HFBDLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1C[C@H](O)C(C)(C)C1 ZINC000790294842 1077988162 /nfs/dbraw/zinc/98/81/62/1077988162.db2.gz YLDHAUZOXDLHKJ-SFHVURJKSA-N 0 2 421.475 2.611 20 5 HFBDLN CC[C@@H](C)n1ncc(NS(=O)(=O)c2ccc(N3CCOC3=O)c([N+](=O)[O-])c2)c1C ZINC000790418719 1078022118 /nfs/dbraw/zinc/02/21/18/1078022118.db2.gz GOMCDVNKCOHOSE-LLVKDONJSA-N 0 2 423.451 2.828 20 5 HFBDLN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cnc(CC3CC3)nc2)cc1Br ZINC000789749325 1077781185 /nfs/dbraw/zinc/78/11/85/1077781185.db2.gz CRPHWWOTHJEQPY-UHFFFAOYSA-N 0 2 413.253 2.901 20 5 HFBDLN Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cnn(-c3ccccn3)c2)c(C)c1[N+](=O)[O-] ZINC000790388498 1078012558 /nfs/dbraw/zinc/01/25/58/1078012558.db2.gz FAKZKGPOBCDVLD-UHFFFAOYSA-N 0 2 418.391 2.501 20 5 HFBDLN Cc1cc(F)c(S(=O)(=O)Nc2ccc(C(N)=O)c(OC(C)C)c2)cc1[N+](=O)[O-] ZINC000788494365 1077181457 /nfs/dbraw/zinc/18/14/57/1077181457.db2.gz OUNXDAUBOWYEPH-UHFFFAOYSA-N 0 2 411.411 2.729 20 5 HFBDLN COCc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(C)c2F)cc(C(=O)OC)c1 ZINC000793451805 1078175196 /nfs/dbraw/zinc/17/51/96/1078175196.db2.gz ICTRSCTWWIQUHJ-UHFFFAOYSA-N 0 2 412.395 2.776 20 5 HFBDLN Cc1cc(F)c(S(=O)(=O)Nc2ccc(Cl)c(S(C)(=O)=O)c2)cc1[N+](=O)[O-] ZINC000788062331 1077046745 /nfs/dbraw/zinc/04/67/45/1077046745.db2.gz OHOSQUDBFVKNTH-UHFFFAOYSA-N 0 2 422.843 2.900 20 5 HFBDLN COc1ccccc1-c1n[nH]c(NC(=O)c2cc([N+](=O)[O-])c(N(C)C)cc2F)n1 ZINC000791210452 1077345292 /nfs/dbraw/zinc/34/52/92/1077345292.db2.gz JKVOAJAYVKTXFB-UHFFFAOYSA-N 0 2 400.370 2.846 20 5 HFBDLN COc1ccc(-c2ccc(C[NH2+][C@H](Cn3nc(C)cc3C)C(=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000426743115 1126085861 /nfs/dbraw/zinc/08/58/61/1126085861.db2.gz SEWMOHWEALYPMI-QGZVFWFLSA-N 0 2 414.418 2.920 20 5 HFBDLN COc1cc(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)n[nH]2)cnc1Br ZINC000788587296 1077213199 /nfs/dbraw/zinc/21/31/99/1077213199.db2.gz GWSHNIZWTDZALB-UHFFFAOYSA-N 0 2 419.195 2.798 20 5 HFBDLN C[C@@H](O)COC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000792204353 1077745051 /nfs/dbraw/zinc/74/50/51/1077745051.db2.gz WTBSQSBOPHZGBG-SNVBAGLBSA-N 0 2 414.823 2.587 20 5 HFBDLN Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(OC(F)F)cn2)c(C)c1[N+](=O)[O-] ZINC000794076348 1078368432 /nfs/dbraw/zinc/36/84/32/1078368432.db2.gz TYUXMTXFWSNBLR-UHFFFAOYSA-N 0 2 418.334 2.917 20 5 HFBDLN COCC1(C(=O)Nc2cc([N+](=O)[O-])ccc2O)CCN(C(=O)OC(C)(C)C)CC1 ZINC000793736832 1078285092 /nfs/dbraw/zinc/28/50/92/1078285092.db2.gz SOZBKPFGHPRFTJ-UHFFFAOYSA-N 0 2 409.439 2.903 20 5 HFBDLN O=[N+]([O-])c1cc(F)c(Br)cc1S(=O)(=O)N[C@@H]1CCCC1(F)F ZINC000805142718 1078941403 /nfs/dbraw/zinc/94/14/03/1078941403.db2.gz XEDSUZCBOOUWPX-SNVBAGLBSA-N 0 2 403.176 2.963 20 5 HFBDLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)CCCCO ZINC000788082730 1077054261 /nfs/dbraw/zinc/05/42/61/1077054261.db2.gz MFNJKWZXJXCNFJ-UHFFFAOYSA-N 0 2 409.464 2.613 20 5 HFBDLN COc1ccc(OC)c(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)c1 ZINC000790382695 1078009773 /nfs/dbraw/zinc/00/97/73/1078009773.db2.gz ZFTQEDUAWIQKKS-UHFFFAOYSA-N 0 2 411.392 2.938 20 5 HFBDLN COc1nc(Br)ccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1C ZINC000788759639 1077278995 /nfs/dbraw/zinc/27/89/95/1077278995.db2.gz DXYSVPHBDFVGPB-UHFFFAOYSA-N 0 2 402.226 2.870 20 5 HFBDLN C[C@H](O)COC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000792204349 1077745120 /nfs/dbraw/zinc/74/51/20/1077745120.db2.gz WTBSQSBOPHZGBG-JTQLQIEISA-N 0 2 414.823 2.587 20 5 HFBDLN O=C(OCc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1nn(-c2ccccc2F)cc1O ZINC000792293556 1077778625 /nfs/dbraw/zinc/77/86/25/1077778625.db2.gz FLGPKMSADWIPMT-UHFFFAOYSA-N 0 2 402.294 2.890 20 5 HFBDLN O=C(OCCO[C@@H]1CCCCO1)c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1O ZINC000792293141 1077787661 /nfs/dbraw/zinc/78/76/61/1077787661.db2.gz AYRMGQUGFHJSNR-OAHLLOKOSA-N 0 2 411.798 2.840 20 5 HFBDLN O=C([O-])[C@@H](NC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)c1cc(F)ccc1F ZINC000776616908 939088206 /nfs/dbraw/zinc/08/82/06/939088206.db2.gz KXUMTLDFMCLRSM-INIZCTEOSA-N 0 2 402.313 2.614 20 5 HFBDLN Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2nnc(C(C)C)s2)c(C)c1[N+](=O)[O-] ZINC000790639620 1078073386 /nfs/dbraw/zinc/07/33/86/1078073386.db2.gz LEVHWVKGYOKBGM-UHFFFAOYSA-N 0 2 401.426 2.896 20 5 HFBDLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)C[C@@H](C)OC ZINC000804840057 1078680409 /nfs/dbraw/zinc/68/04/09/1078680409.db2.gz FDYWPVCPHQRWGM-CYBMUJFWSA-N 0 2 409.464 2.875 20 5 HFBDLN Cc1cc([N+](=O)[O-])cc(S(=O)(=O)Nc2ccc(Cl)c(S(C)(=O)=O)c2)c1F ZINC000788061230 1077046000 /nfs/dbraw/zinc/04/60/00/1077046000.db2.gz DJXJXDKFYAOMNN-UHFFFAOYSA-N 0 2 422.843 2.900 20 5 HFBDLN O=C(OCCO[C@H]1CCCCO1)c1nn(-c2cc(Cl)ccc2[N+](=O)[O-])cc1O ZINC000792293140 1077787824 /nfs/dbraw/zinc/78/78/24/1077787824.db2.gz AYRMGQUGFHJSNR-HNNXBMFYSA-N 0 2 411.798 2.840 20 5 HFBDLN COC(=O)c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C ZINC000790382562 1078010041 /nfs/dbraw/zinc/01/00/41/1078010041.db2.gz WGZVJGBAJWUKDG-UHFFFAOYSA-N 0 2 409.376 2.707 20 5 HFBDLN CO[C@@H](C)c1nsc(NS(=O)(=O)c2ccc([N+](=O)[O-])c(Br)c2)n1 ZINC000788215159 1077081240 /nfs/dbraw/zinc/08/12/40/1077081240.db2.gz SBLDEWWJCXPRMJ-LURJTMIESA-N 0 2 423.270 2.717 20 5 HFBDLN COC(=O)c1cc(NS(=O)(=O)C2=Cc3ccccc3OC2)c(C)c([N+](=O)[O-])c1 ZINC000792661913 1077963179 /nfs/dbraw/zinc/96/31/79/1077963179.db2.gz NUHHMGDKTGPWLQ-UHFFFAOYSA-N 0 2 404.400 2.865 20 5 HFBDLN COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(Br)nc1OC ZINC000788759221 1077278837 /nfs/dbraw/zinc/27/88/37/1077278837.db2.gz AUTLQDBWMGQCFP-UHFFFAOYSA-N 0 2 418.225 2.570 20 5 HFBDLN CCCc1nnc(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)s1 ZINC000790638850 1078072687 /nfs/dbraw/zinc/07/26/87/1078072687.db2.gz DPCLWSWEMKKRBR-UHFFFAOYSA-N 0 2 401.426 2.725 20 5 HFBDLN COCC1(C(=O)Nc2ccc(O)c([N+](=O)[O-])c2)CCN(C(=O)OC(C)(C)C)CC1 ZINC000793801957 1078303071 /nfs/dbraw/zinc/30/30/71/1078303071.db2.gz YMJLPVXDJYOJRA-UHFFFAOYSA-N 0 2 409.439 2.903 20 5 HFBDLN CC(C)(C)c1coc(NS(=O)(=O)c2ccc(N3CCOC3=O)c([N+](=O)[O-])c2)n1 ZINC000794044349 1078364885 /nfs/dbraw/zinc/36/48/85/1078364885.db2.gz ZTSWYAYCHJUMEU-UHFFFAOYSA-N 0 2 410.408 2.638 20 5 HFBDLN COC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(OC(F)F)cn2)cc1[N+](=O)[O-] ZINC000794073860 1078368233 /nfs/dbraw/zinc/36/82/33/1078368233.db2.gz MDNZYSJDRKUGRB-UHFFFAOYSA-N 0 2 418.334 2.570 20 5 HFBDLN COC(=O)c1cc2c(cc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)OCO2 ZINC000792702177 1077978424 /nfs/dbraw/zinc/97/84/24/1077978424.db2.gz PDBRLQCGSBHAOB-UHFFFAOYSA-N 0 2 414.779 2.564 20 5 HFBDLN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N(C)C[C@H](C)OC ZINC000804840058 1078680505 /nfs/dbraw/zinc/68/05/05/1078680505.db2.gz FDYWPVCPHQRWGM-ZDUSSCGKSA-N 0 2 409.464 2.875 20 5 HFBDLN O=[N+]([O-])c1cc(F)c(Br)cc1S(=O)(=O)N[C@H]1CCCC1(F)F ZINC000805142717 1078940866 /nfs/dbraw/zinc/94/08/66/1078940866.db2.gz XEDSUZCBOOUWPX-JTQLQIEISA-N 0 2 403.176 2.963 20 5 HFBDLN COC[C@H](NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])c1ccco1 ZINC000747284621 1079359918 /nfs/dbraw/zinc/35/99/18/1079359918.db2.gz DCWBIDFRYURZNU-JTQLQIEISA-N 0 2 405.226 2.616 20 5 HFBDLN Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cnn(CC(F)(F)F)c2)c(C)c1[N+](=O)[O-] ZINC000790387893 1078012151 /nfs/dbraw/zinc/01/21/51/1078012151.db2.gz BJYRJXOVKLPZDC-UHFFFAOYSA-N 0 2 423.329 2.679 20 5 HFBDLN Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2cccc3c2OCCO3)c(C)c1[N+](=O)[O-] ZINC000790392976 1078013567 /nfs/dbraw/zinc/01/35/67/1078013567.db2.gz ZZVFXRLSVBYKHX-UHFFFAOYSA-N 0 2 409.376 2.692 20 5 HFBDLN COc1ccc(-c2ccc(C[NH2+][C@@H](Cn3nc(C)cc3C)C(=O)[O-])o2)c([N+](=O)[O-])c1 ZINC000426743114 1126085799 /nfs/dbraw/zinc/08/57/99/1126085799.db2.gz SEWMOHWEALYPMI-KRWDZBQOSA-N 0 2 414.418 2.920 20 5 HFBDLN CCOC(=O)c1cc(COC)cc(NS(=O)(=O)c2csc([N+](=O)[O-])c2)c1 ZINC000793449834 1078174477 /nfs/dbraw/zinc/17/44/77/1078174477.db2.gz FXKSGDWFOVXUCT-UHFFFAOYSA-N 0 2 400.434 2.780 20 5 HFBDLN Cc1ccc(S(=O)(=O)[N-]C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)cc1Cl ZINC000747130736 1078211495 /nfs/dbraw/zinc/21/14/95/1078211495.db2.gz GSCDTORRMUGKKQ-UHFFFAOYSA-N 0 2 420.834 2.861 20 5 HFBDLN COc1c(NS(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc(Cl)cc1C(N)=O ZINC000790097298 1077947592 /nfs/dbraw/zinc/94/75/92/1077947592.db2.gz IWWDQLSKUZNITP-UHFFFAOYSA-N 0 2 420.230 2.810 20 5 HFBDLN COCc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)cc2F)cc(C(=O)OC)c1 ZINC000793453536 1078191681 /nfs/dbraw/zinc/19/16/81/1078191681.db2.gz TUDREOKCDBRJFY-UHFFFAOYSA-N 0 2 412.395 2.776 20 5 HFBDLN COc1nc(Br)ccc1NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000788762664 1077280327 /nfs/dbraw/zinc/28/03/27/1077280327.db2.gz QFJQKZJFLVXIKR-UHFFFAOYSA-N 0 2 402.226 2.870 20 5 HFBDLN C[C@@H](O)COC(=O)c1ccccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000791573383 1077467863 /nfs/dbraw/zinc/46/78/63/1077467863.db2.gz KVMQRFXNQUVPAH-SNVBAGLBSA-N 0 2 414.823 2.587 20 5 HFBDLN COC(=O)c1cc(NS(=O)(=O)c2cnc(Cl)c(OC)c2)c(C)c([N+](=O)[O-])c1 ZINC000792660343 1077961247 /nfs/dbraw/zinc/96/12/47/1077961247.db2.gz FHPRKXDOKGULIY-UHFFFAOYSA-N 0 2 415.811 2.548 20 5 HFBDLN COC(=O)c1sccc1NS(=O)(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C ZINC000790386966 1078011518 /nfs/dbraw/zinc/01/15/18/1078011518.db2.gz OOENPOZGKNKCJU-UHFFFAOYSA-N 0 2 415.405 2.769 20 5 HFBDLN CCc1cc(C2CC2)nc(NS(=O)(=O)c2ccc(NC(=O)OC)c([N+](=O)[O-])c2)n1 ZINC000790648075 1078093053 /nfs/dbraw/zinc/09/30/53/1078093053.db2.gz RPGLOWPEZUASCN-UHFFFAOYSA-N 0 2 421.435 2.804 20 5 HFBDLN COC[C@@H](NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-])c1ccco1 ZINC000747284622 1079359958 /nfs/dbraw/zinc/35/99/58/1079359958.db2.gz DCWBIDFRYURZNU-SNVBAGLBSA-N 0 2 405.226 2.616 20 5 HFBDLN O=C(Cc1cc(F)c(Cl)cc1[N+](=O)[O-])NCc1nnc(COc2ccccc2)[nH]1 ZINC000790938103 1077246033 /nfs/dbraw/zinc/24/60/33/1077246033.db2.gz NURKOEFITVZVBG-UHFFFAOYSA-N 0 2 419.800 2.943 20 5 HFBDLN CCCCCCn1cc(S(=O)(=O)Nc2cc(C)c([N+](=O)[O-])cc2C)c(=O)[nH]c1=O ZINC000788846533 1077318035 /nfs/dbraw/zinc/31/80/35/1077318035.db2.gz SPUSHZKTSZIKBM-UHFFFAOYSA-N 0 2 424.479 2.855 20 5 HFBDLN CN(C)c1cc(F)c(C(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)cc1[N+](=O)[O-] ZINC000791196481 1077320622 /nfs/dbraw/zinc/32/06/22/1077320622.db2.gz FBUVJSWFQXOXLH-UHFFFAOYSA-N 0 2 405.411 2.782 20 5 HFBDLN CCn1c(=O)c2ccc(C(=O)OCc3ncc(C)c([N+](=O)[O-])c3C)cc2[nH]c1=S ZINC000789431033 1077557887 /nfs/dbraw/zinc/55/78/87/1077557887.db2.gz PDXIOAMJFKSIHX-UHFFFAOYSA-N 0 2 414.443 2.982 20 5 HFBDLN COc1c(NS(=O)(=O)c2cc([N+](=O)[O-])c(F)cc2C)cc(Cl)cc1C(N)=O ZINC000790099253 1077948485 /nfs/dbraw/zinc/94/84/85/1077948485.db2.gz VWRYOUSUKZOICP-UHFFFAOYSA-N 0 2 417.802 2.604 20 5 HFBDLN COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000788090488 1077055692 /nfs/dbraw/zinc/05/56/92/1077055692.db2.gz NRBIBAMOZUEMSJ-UHFFFAOYSA-N 0 2 410.389 2.922 20 5 HFBDLN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000789474669 1077567980 /nfs/dbraw/zinc/56/79/80/1077567980.db2.gz FGURPFWILNYCSY-KRWDZBQOSA-N 0 2 421.450 2.512 20 5 HFBDLN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]C(=O)[C@@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000789474669 1077567984 /nfs/dbraw/zinc/56/79/84/1077567984.db2.gz FGURPFWILNYCSY-KRWDZBQOSA-N 0 2 421.450 2.512 20 5 HFBDLN COc1c(NS(=O)(=O)c2cc(C)c(F)c([N+](=O)[O-])c2)cc(Cl)cc1C(N)=O ZINC000790098535 1077948042 /nfs/dbraw/zinc/94/80/42/1077948042.db2.gz RPJUWEOTIBGAKQ-UHFFFAOYSA-N 0 2 417.802 2.604 20 5 HFBDLN O=C([O-])[C@H](NC(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1)c1cc(F)ccc1F ZINC000776616910 939088117 /nfs/dbraw/zinc/08/81/17/939088117.db2.gz KXUMTLDFMCLRSM-MRXNPFEDSA-N 0 2 402.313 2.614 20 5 HFBDLN O=C(OCc1ncccn1)c1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000791306781 1077366288 /nfs/dbraw/zinc/36/62/88/1077366288.db2.gz LZOHKLTUVGUOHE-UHFFFAOYSA-N 0 2 414.399 2.543 20 5 HFBDLN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]C(=O)[C@H]1CCC[N@@H+]1Cc1ccc(F)cc1 ZINC000789474670 1077567994 /nfs/dbraw/zinc/56/79/94/1077567994.db2.gz FGURPFWILNYCSY-QGZVFWFLSA-N 0 2 421.450 2.512 20 5 HFBDLN Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]C(=O)[C@H]1CCC[N@H+]1Cc1ccc(F)cc1 ZINC000789474670 1077567996 /nfs/dbraw/zinc/56/79/96/1077567996.db2.gz FGURPFWILNYCSY-QGZVFWFLSA-N 0 2 421.450 2.512 20 5 HFBDLN Cc1c([N+](=O)[O-])cc(S(=O)(=O)Nc2ncn(-c3ccccc3)n2)c(C)c1[N+](=O)[O-] ZINC000790638133 1078071802 /nfs/dbraw/zinc/07/18/02/1078071802.db2.gz GRVNMQBQKXJFSH-UHFFFAOYSA-N 0 2 418.391 2.501 20 5 HFBDLN COC(=O)CCCc1csc(NS(=O)(=O)c2c(C)ccc(C)c2[N+](=O)[O-])n1 ZINC000790638724 1078072861 /nfs/dbraw/zinc/07/28/61/1078072861.db2.gz CNPPSEDVWFXCGM-UHFFFAOYSA-N 0 2 413.477 2.965 20 5 HFBDLN COC(=O)c1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)s1 ZINC000790638667 1078072949 /nfs/dbraw/zinc/07/29/49/1078072949.db2.gz BQWGWPCHDDJKIF-UHFFFAOYSA-N 0 2 415.405 2.769 20 5 HFBDLN CC(=O)c1ccc(O)c(NS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2C)c1 ZINC000790404568 1078019099 /nfs/dbraw/zinc/01/90/99/1078019099.db2.gz MRQDVESEIMZUQH-UHFFFAOYSA-N 0 2 409.376 2.829 20 5 HFBDLN