smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CN1C(=O)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3O)cc2C1=O ZINC000035877063 204998418 /nfs/dbraw/zinc/99/84/18/204998418.db2.gz MMTODQJNBUCEIV-UHFFFAOYSA-N 0 2 383.360 2.805 50 5 GFBALN CCC[C@H](C)COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000036035472 205003127 /nfs/dbraw/zinc/00/31/27/205003127.db2.gz RKFOOAFLMNNZEV-QFYYESIMSA-N 0 2 377.397 2.908 50 5 GFBALN CCCCn1c(=O)c(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(O)[nH]c1=S ZINC000101763525 570833378 /nfs/dbraw/zinc/83/33/78/570833378.db2.gz DCMKEUDRZSORTA-GFCCVEGCSA-N 0 2 389.437 2.758 50 5 GFBALN CCCCn1c(O)c(C2=NN[C@@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S ZINC000101763525 570833380 /nfs/dbraw/zinc/83/33/80/570833380.db2.gz DCMKEUDRZSORTA-GFCCVEGCSA-N 0 2 389.437 2.758 50 5 GFBALN CCCN1C(C)=C(C(=O)OCC)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)NC1=S ZINC000023219299 570987357 /nfs/dbraw/zinc/98/73/57/570987357.db2.gz DYCQRZLWGISFAB-OAHLLOKOSA-N 0 2 379.438 2.779 50 5 GFBALN CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1ncc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000010034947 204328747 /nfs/dbraw/zinc/32/87/47/204328747.db2.gz ZTNGTBDPAZPJRX-UHFFFAOYSA-N 0 2 383.357 2.665 50 5 GFBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ccn(Cc3ccc(F)cc3)n2)c1 ZINC000014225581 570297356 /nfs/dbraw/zinc/29/73/56/570297356.db2.gz NRTDFXAESHYOPU-UHFFFAOYSA-N 0 2 376.369 2.780 50 5 GFBALN O=C(NCCCN(C(=O)C(F)(F)F)c1ccc([N+](=O)[O-])cc1)C(F)(F)F ZINC000004725173 570862846 /nfs/dbraw/zinc/86/28/46/570862846.db2.gz MXVJWXSUEDQBOY-UHFFFAOYSA-N 0 2 387.236 2.559 50 5 GFBALN COc1ccc2nc(NC(=O)C(O)=CC(=O)c3ccc([N+](=O)[O-])cc3)sc2c1 ZINC000102952607 570871881 /nfs/dbraw/zinc/87/18/81/570871881.db2.gz KDRIOGVFLPPVQT-UHFFFAOYSA-N 0 2 399.384 2.994 50 5 GFBALN COC(=O)c1ccc(NS(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc32)cc1 ZINC000020491988 204722514 /nfs/dbraw/zinc/72/25/14/204722514.db2.gz ZBBLHWDNBBFBBJ-UHFFFAOYSA-N 0 2 375.362 2.664 50 5 GFBALN O=C(CN1C(=O)S/C(=C\c2ccccc2)C1=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000036073945 205003488 /nfs/dbraw/zinc/00/34/88/205003488.db2.gz RNNZFHRPUOSPBW-NVNXTCNLSA-N 0 2 399.384 2.975 50 5 GFBALN O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc3c2OCC[C@@H]3O)ccc1Cl ZINC000170597591 551635661 /nfs/dbraw/zinc/63/56/61/551635661.db2.gz BIRSXOOBMAQREP-AWEZNQCLSA-N 0 2 384.797 2.865 50 5 GFBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2cccc3nonc32)c(Br)c1 ZINC000408518529 534883319 /nfs/dbraw/zinc/88/33/19/534883319.db2.gz MHTQEJNETJLCJP-UHFFFAOYSA-N 0 2 399.182 2.694 50 5 GFBALN Cc1ccc(COC(=O)C2=C(C)NC(=O)N[C@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000035832839 570461088 /nfs/dbraw/zinc/46/10/88/570461088.db2.gz CAXBMMDDYJGQBV-SFHVURJKSA-N 0 2 397.387 2.980 50 5 GFBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ncn(Cc2cccc(Cl)c2)n1 ZINC000017080474 204607479 /nfs/dbraw/zinc/60/74/79/204607479.db2.gz QZEHQYUVUFSNLH-UHFFFAOYSA-N 0 2 393.812 2.689 50 5 GFBALN CCOc1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1Br ZINC000005065132 551096190 /nfs/dbraw/zinc/09/61/90/551096190.db2.gz SYFLPGCYSWAZON-HWKANZROSA-N 0 2 382.170 2.715 50 5 GFBALN CCCCn1c(=O)c(C2=NN[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(O)[nH]c1=S ZINC000101495445 570825597 /nfs/dbraw/zinc/82/55/97/570825597.db2.gz MCEZXNCIZBSDSQ-GFCCVEGCSA-N 0 2 389.437 2.758 50 5 GFBALN CCCCn1c(O)c(C2=NN[C@@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=S ZINC000101495445 570825599 /nfs/dbraw/zinc/82/55/99/570825599.db2.gz MCEZXNCIZBSDSQ-GFCCVEGCSA-N 0 2 389.437 2.758 50 5 GFBALN CCOc1ccc2nc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)sc2c1 ZINC000004877595 551094789 /nfs/dbraw/zinc/09/47/89/551094789.db2.gz WTTMDRPCRLGHOM-UHFFFAOYSA-N 0 2 379.419 2.826 50 5 GFBALN CC1=C(C(=O)OCCc2ccccc2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1 ZINC000036128364 570546029 /nfs/dbraw/zinc/54/60/29/570546029.db2.gz MHXSVBBJERLNGI-GOSISDBHSA-N 0 2 397.387 2.714 50 5 GFBALN O=[N+]([O-])c1cc(S(=O)(=O)Nc2cccc3c2OCC[C@H]3O)ccc1Cl ZINC000170597592 551635813 /nfs/dbraw/zinc/63/58/13/551635813.db2.gz BIRSXOOBMAQREP-CQSZACIVSA-N 0 2 384.797 2.865 50 5 GFBALN O=C1CCCN1c1cccc(NS(=O)(=O)c2ccc(F)cc2[N+](=O)[O-])c1 ZINC000012552527 570856259 /nfs/dbraw/zinc/85/62/59/570856259.db2.gz ZVSQLOCMJGRXNL-UHFFFAOYSA-N 0 2 379.369 2.662 50 5 GFBALN Cc1cc(O)c(C2=NCCS[C@@H](c3cc([N+](=O)[O-])ccc3O)C2)c(=O)o1 ZINC000018176406 207093336 /nfs/dbraw/zinc/09/33/36/207093336.db2.gz IZJSLDTVBGQTCL-OAHLLOKOSA-N 0 2 376.390 2.935 50 5 GFBALN Cc1cc(O)c(C(c2ccccc2[N+](=O)[O-])c2c(O)cc(C)oc2=O)c(=O)o1 ZINC000096346832 209014093 /nfs/dbraw/zinc/01/40/93/209014093.db2.gz DWWAYEPJVNLNIA-UHFFFAOYSA-N 0 2 385.328 2.709 50 5 GFBALN Cc1cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])ccc1N1CCCC1=O ZINC000005329302 570554823 /nfs/dbraw/zinc/55/48/23/570554823.db2.gz ZGHALFOBMAOCNV-UHFFFAOYSA-N 0 2 375.406 2.831 50 5 GFBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cnn(Cc3ccccc3F)c2)c1 ZINC000006373296 570707910 /nfs/dbraw/zinc/70/79/10/570707910.db2.gz MYEUDYAMONXVOF-UHFFFAOYSA-N 0 2 376.369 2.780 50 5 GFBALN CCOC(=O)c1cccc(-c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)c1 ZINC000013943480 207004922 /nfs/dbraw/zinc/00/49/22/207004922.db2.gz NMNABUOSAWUNQQ-SOFGYWHQSA-N 0 2 397.343 2.991 50 5 GFBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ncn(Cc3cccc(Cl)c3)n2)c1 ZINC000006373290 570707930 /nfs/dbraw/zinc/70/79/30/570707930.db2.gz TYPPYJXNCNTEJI-UHFFFAOYSA-N 0 2 393.812 2.689 50 5 GFBALN Cc1cc(-c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)c([N+](=O)[O-])cc1C ZINC000009234355 206779858 /nfs/dbraw/zinc/77/98/58/206779858.db2.gz JUYKBLCONFUWBN-HWKANZROSA-N 0 2 398.331 2.927 50 5 GFBALN CCS(=O)(=O)c1ccc(O)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000024153041 207288660 /nfs/dbraw/zinc/28/86/60/207288660.db2.gz BXRVJWHQDDQNQU-UHFFFAOYSA-N 0 2 384.797 3.000 50 5 GFBALN O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)c1ccc([N+](=O)[O-])o1 ZINC000001772185 570422853 /nfs/dbraw/zinc/42/28/53/570422853.db2.gz PSXTULZHACGXKU-UHFFFAOYSA-N 0 2 394.390 2.697 50 5 GFBALN COc1cc(NS(=O)(=O)c2c[nH]c3ccc([N+](=O)[O-])cc32)cc(OC)c1 ZINC000020491910 210341114 /nfs/dbraw/zinc/34/11/14/210341114.db2.gz AJEPIULHCVTVGI-UHFFFAOYSA-N 0 2 377.378 2.894 50 5 GFBALN COC(=O)c1cc(F)ccc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000047383507 551153223 /nfs/dbraw/zinc/15/32/23/551153223.db2.gz IICZNBBTRZFCNJ-UHFFFAOYSA-N 0 2 388.760 2.975 50 5 GFBALN COc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1N1CCCC1=O ZINC000005329664 570554764 /nfs/dbraw/zinc/55/47/64/570554764.db2.gz AWRBPLQDJORICC-UHFFFAOYSA-N 0 2 391.405 2.531 50 5 GFBALN Cn1ncc([N+](=O)[O-])c1C(=O)Nc1c(F)c(F)c(Br)c(F)c1F ZINC000006827390 570625370 /nfs/dbraw/zinc/62/53/70/570625370.db2.gz BWNJAWUCPMZPLY-UHFFFAOYSA-N 0 2 397.082 2.900 50 5 GFBALN Cc1cc(O)c(C2=NCCS[C@H](c3cc([N+](=O)[O-])ccc3O)C2)c(=O)o1 ZINC000017730048 210212208 /nfs/dbraw/zinc/21/22/08/210212208.db2.gz IZJSLDTVBGQTCL-HNNXBMFYSA-N 0 2 376.390 2.935 50 5 GFBALN Cc1cc(C)c(S(=O)(=O)NNC(=S)Nc2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000002857371 209391614 /nfs/dbraw/zinc/39/16/14/209391614.db2.gz VPCJHCBXBPAZLZ-UHFFFAOYSA-N 0 2 394.478 2.700 50 5 GFBALN Cc1ccc(COC(=O)C2=C(C)NC(=O)N[C@@H]2c2ccc(O)c([N+](=O)[O-])c2)cc1 ZINC000035832837 570461019 /nfs/dbraw/zinc/46/10/19/570461019.db2.gz CAXBMMDDYJGQBV-GOSISDBHSA-N 0 2 397.387 2.980 50 5 GFBALN Cc1cc(-c2nnc(NS(=O)(=O)c3ccc([N+](=O)[O-])cc3C)o2)c(C)o1 ZINC000095944031 211284521 /nfs/dbraw/zinc/28/45/21/211284521.db2.gz NWTPODLBNLHFFW-UHFFFAOYSA-N 0 2 378.366 2.964 50 5 GFBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ncn(Cc2ccccc2Cl)n1 ZINC000017080472 210204600 /nfs/dbraw/zinc/20/46/00/210204600.db2.gz ANXHNAQYMWXGDY-UHFFFAOYSA-N 0 2 393.812 2.689 50 5 GFBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cnn(Cc2ccc(F)cc2)c1 ZINC000017076919 210200862 /nfs/dbraw/zinc/20/08/62/210200862.db2.gz MZDGIWAGPHEBJV-UHFFFAOYSA-N 0 2 376.369 2.780 50 5 GFBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)cc1 ZINC000002779178 209383768 /nfs/dbraw/zinc/38/37/68/209383768.db2.gz HXNMMHAWXNUKLD-UHFFFAOYSA-N 0 2 393.812 2.689 50 5 GFBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2ccc3nncn3n2)cc1 ZINC000014057040 221296998 /nfs/dbraw/zinc/29/69/98/221296998.db2.gz MUDJYWIGJWGBAG-UHFFFAOYSA-N 0 2 396.388 2.500 50 5 GFBALN CC1=C(C(=O)OCCc2ccccc2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1 ZINC000036128362 570545918 /nfs/dbraw/zinc/54/59/18/570545918.db2.gz MHXSVBBJERLNGI-SFHVURJKSA-N 0 2 397.387 2.714 50 5 GFBALN CCCCn1c(=O)c(C2=NN[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(O)[nH]c1=S ZINC000101763522 570833476 /nfs/dbraw/zinc/83/34/76/570833476.db2.gz DCMKEUDRZSORTA-LBPRGKRZSA-N 0 2 389.437 2.758 50 5 GFBALN CCCCn1c(O)c(C2=NN[C@H](c3ccc([N+](=O)[O-])cc3)C2)c(=O)[nH]c1=S ZINC000101763522 570833477 /nfs/dbraw/zinc/83/34/77/570833477.db2.gz DCMKEUDRZSORTA-LBPRGKRZSA-N 0 2 389.437 2.758 50 5 GFBALN Cc1cc(O)c(C2=NCCS[C@@H](c3ccc(O)c([N+](=O)[O-])c3)C2)c(=O)o1 ZINC000018054307 221386106 /nfs/dbraw/zinc/38/61/06/221386106.db2.gz LUEATPBAHKASEA-OAHLLOKOSA-N 0 2 376.390 2.935 50 5 GFBALN COc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000005008008 551096016 /nfs/dbraw/zinc/09/60/16/551096016.db2.gz DHPCYWREDJJLFI-UHFFFAOYSA-N 0 2 387.757 2.966 50 5 GFBALN Cc1ccc(OCc2cc(=O)n3cc(Br)ccc3n2)c([N+](=O)[O-])n1 ZINC000005689576 570810929 /nfs/dbraw/zinc/81/09/29/570810929.db2.gz OAPZHTYXJKYZBW-UHFFFAOYSA-N 0 2 391.181 2.648 50 5 GFBALN CC(C)(C)NC(=O)c1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 ZINC000024428991 570842859 /nfs/dbraw/zinc/84/28/59/570842859.db2.gz ZFOMUZPEJFKQKP-UHFFFAOYSA-N 0 2 377.422 2.924 50 5 GFBALN O=C1CCCN1c1ccc(NS(=O)(=O)c2ccc(F)cc2[N+](=O)[O-])cc1 ZINC000012508217 221200248 /nfs/dbraw/zinc/20/02/48/221200248.db2.gz DPXCLRXRVSLVNV-UHFFFAOYSA-N 0 2 379.369 2.662 50 5 GFBALN O=[N+]([O-])c1ccc2nc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])sc2c1 ZINC000003102098 551092107 /nfs/dbraw/zinc/09/21/07/551092107.db2.gz DQPBANYTIXYFOI-UHFFFAOYSA-N 0 2 380.363 2.914 50 5 GFBALN CCOc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCC(C)C ZINC000004173494 204029786 /nfs/dbraw/zinc/02/97/86/204029786.db2.gz UURLANUCCQQNIN-FNORWQNLSA-N 0 2 375.381 2.988 50 5 GFBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ncn(Cc3ccccc3Cl)n2)c1 ZINC000017080473 570926964 /nfs/dbraw/zinc/92/69/64/570926964.db2.gz QDUPSUQUURZDMP-UHFFFAOYSA-N 0 2 393.812 2.689 50 5 GFBALN O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncc(Br)cn2)c(Cl)c1 ZINC000328594197 563460574 /nfs/dbraw/zinc/46/05/74/563460574.db2.gz YLOOECVWKLUYSL-UHFFFAOYSA-N 0 2 393.606 2.602 50 5 GFBALN COc1ccc2o/c(=N\c3cccc([N+](=O)[O-])c3)c(C(=O)NC(C)=O)cc2c1 ZINC000004549814 204052511 /nfs/dbraw/zinc/05/25/11/204052511.db2.gz AZGDYLFFJLUWJC-VZCXRCSSSA-N 0 2 381.344 2.858 50 5 GFBALN Cc1cc(O)c(C2=NCCS[C@H](c3ccc(O)c([N+](=O)[O-])c3)C2)c(=O)o1 ZINC000017731050 570707480 /nfs/dbraw/zinc/70/74/80/570707480.db2.gz LUEATPBAHKASEA-HNNXBMFYSA-N 0 2 376.390 2.935 50 5 GFBALN CCC[C@@H](C)COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000036035473 205003170 /nfs/dbraw/zinc/00/31/70/205003170.db2.gz RKFOOAFLMNNZEV-QLJPJBMISA-N 0 2 377.397 2.908 50 5 GFBALN COC(=O)c1cc(=O)c2ccc3c(ccc4c(=O)cc(C(=O)OC)[nH]c43)c2[nH]1 ZINC000039221248 205040147 /nfs/dbraw/zinc/04/01/47/205040147.db2.gz OYDATSSHXGPEOO-UHFFFAOYSA-N 0 2 378.340 2.508 50 5 GFBALN O=C(NN1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2C1=O)c1ccco1 ZINC000001207748 203896680 /nfs/dbraw/zinc/89/66/80/203896680.db2.gz CWYXRPSIDVZJSI-UHFFFAOYSA-N 0 2 393.311 2.921 50 5 GFBALN COc1cc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])ccc1OCCC(C)C ZINC000004557583 204052855 /nfs/dbraw/zinc/05/28/55/204052855.db2.gz XLGVHOHUSLLTHV-GQCTYLIASA-N 0 2 375.381 2.988 50 5 GFBALN O=C(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000008384478 204274197 /nfs/dbraw/zinc/27/41/97/204274197.db2.gz BZZAVLTYNMQODP-UHFFFAOYSA-N 0 2 377.225 2.572 50 5 GFBALN O=c1[nH]c(=O)c([N+](=O)[O-])c(C=Cc2ccccc2OCc2ccccc2F)[nH]1 ZINC000013592679 570659667 /nfs/dbraw/zinc/65/96/67/570659667.db2.gz GDQGEUVCDSEEQM-MDZDMXLPSA-N 0 2 383.335 2.860 50 5 GFBALN O=C1CCCCN1c1cccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])c1 ZINC000005330040 136194739 /nfs/dbraw/zinc/19/47/39/136194739.db2.gz YGLDFYAEPDIBPZ-UHFFFAOYSA-N 0 2 375.406 2.913 50 5 GFBALN O=C(NN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O)c1ccco1 ZINC000001200990 206366573 /nfs/dbraw/zinc/36/65/73/206366573.db2.gz FDUPIPVBBJIGPM-UHFFFAOYSA-N 0 2 393.311 2.921 50 5 GFBALN CC1=C(C(=O)OC2CCCCC2)[C@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1 ZINC000036144755 570548559 /nfs/dbraw/zinc/54/85/59/570548559.db2.gz SRSCUGHBNZQINW-INIZCTEOSA-N 0 2 375.381 2.804 50 5 GFBALN COc1cc(-c2nnc(NC(=O)c3ccc([N+](=O)[O-])o3)o2)cc(OC)c1OC ZINC000009274688 206309989 /nfs/dbraw/zinc/30/99/89/206309989.db2.gz IDSPXGNKEXUPRE-UHFFFAOYSA-N 0 2 390.308 2.516 50 5 GFBALN Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000001422367 206380105 /nfs/dbraw/zinc/38/01/05/206380105.db2.gz UQTIUECFCYIIIV-UHFFFAOYSA-N 0 2 387.179 2.973 50 5 GFBALN Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000001425575 206380757 /nfs/dbraw/zinc/38/07/57/206380757.db2.gz BNBSLRROPHJDDK-UHFFFAOYSA-N 0 2 386.286 2.685 50 5 GFBALN CCC[C@@H](C)COC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000036035471 570516325 /nfs/dbraw/zinc/51/63/25/570516325.db2.gz RKFOOAFLMNNZEV-HWPZZCPQSA-N 0 2 377.397 2.908 50 5 GFBALN CCCN1C(C)=C(C(=O)OCC)[C@H](c2ccc(O)c([N+](=O)[O-])c2)NC1=S ZINC000023219301 570987307 /nfs/dbraw/zinc/98/73/07/570987307.db2.gz DYCQRZLWGISFAB-HNNXBMFYSA-N 0 2 379.438 2.779 50 5 GFBALN CCOC(=O)c1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2OC)cc1 ZINC000006623497 206657552 /nfs/dbraw/zinc/65/75/52/206657552.db2.gz MSPAGXSIGAHMMI-UHFFFAOYSA-N 0 2 380.378 2.581 50 5 GFBALN O=[N+]([O-])c1cccc(S(=O)(=O)Nc2ncn(Cc3ccc(Cl)cc3)n2)c1 ZINC000017080471 207083712 /nfs/dbraw/zinc/08/37/12/207083712.db2.gz NAVMFYJTMBHCSC-UHFFFAOYSA-N 0 2 393.812 2.689 50 5 GFBALN COC(=O)c1ccc(-c2cc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])co2)cc1 ZINC000005100327 570416645 /nfs/dbraw/zinc/41/66/45/570416645.db2.gz YVAMVHYYRAKPOR-FARCUNLSSA-N 0 2 383.316 2.601 50 5 GFBALN COc1ccccc1NC(=O)c1nc[nH]c1C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000005151889 570428267 /nfs/dbraw/zinc/42/82/67/570428267.db2.gz NRHGNSXLFBMFNE-UHFFFAOYSA-N 0 2 381.348 2.831 50 5 GFBALN COc1ccccc1NC(=O)c1[nH]cnc1C(=O)Nc1ccccc1[N+](=O)[O-] ZINC000005151889 570428269 /nfs/dbraw/zinc/42/82/69/570428269.db2.gz NRHGNSXLFBMFNE-UHFFFAOYSA-N 0 2 381.348 2.831 50 5 GFBALN O=C(NC(=S)Nc1cc([N+](=O)[O-])ccc1O)c1ccc(Br)o1 ZINC000035864429 570466356 /nfs/dbraw/zinc/46/63/56/570466356.db2.gz OFSOKXYGJYIGDY-UHFFFAOYSA-N 0 2 386.183 2.783 50 5 GFBALN O=C1CCc2cc(S(=O)(=O)Nc3ccc(F)c([N+](=O)[O-])c3)c(F)cc2N1 ZINC000032933539 570947488 /nfs/dbraw/zinc/94/74/88/570947488.db2.gz METKZDOQMFRULZ-UHFFFAOYSA-N 0 2 383.332 2.559 50 5 GFBALN O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1cccc(-c2ccc3nncn3n2)c1 ZINC000014057001 570283865 /nfs/dbraw/zinc/28/38/65/570283865.db2.gz ISHUXWGYAIPPPB-UHFFFAOYSA-N 0 2 396.388 2.500 50 5 GFBALN O=C(NN1C(=O)S/C(=C\c2ccccc2O)C1=O)c1ccc([N+](=O)[O-])cc1 ZINC000022170590 570800424 /nfs/dbraw/zinc/80/04/24/570800424.db2.gz QFLJGWNUPXDOQQ-ZROIWOOFSA-N 0 2 385.357 2.682 50 5 GFBALN CN(CC(=O)Nc1ccccc1C(F)(F)F)c1ccc(C(N)=O)cc1[N+](=O)[O-] ZINC000005689533 570810852 /nfs/dbraw/zinc/81/08/52/570810852.db2.gz GCMAJBIAEHECGN-UHFFFAOYSA-N 0 2 396.325 2.787 50 5 GFBALN CCOc1ccc(Br)cc1C=Cc1[nH]c(=O)[nH]c(=O)c1[N+](=O)[O-] ZINC000004020496 551094232 /nfs/dbraw/zinc/09/42/32/551094232.db2.gz CDBAABWTAILRGD-HWKANZROSA-N 0 2 382.170 2.715 50 5 GFBALN CCC[C@H](C)COC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000036035474 570516114 /nfs/dbraw/zinc/51/61/14/570516114.db2.gz RKFOOAFLMNNZEV-MGPLVRAMSA-N 0 2 377.397 2.908 50 5 GFBALN CCCCn1c(=O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c(O)[nH]c1=S ZINC000101495440 570825519 /nfs/dbraw/zinc/82/55/19/570825519.db2.gz MCEZXNCIZBSDSQ-LBPRGKRZSA-N 0 2 389.437 2.758 50 5 GFBALN CCCCn1c(O)c(C2=NN[C@H](c3cccc([N+](=O)[O-])c3)C2)c(=O)[nH]c1=S ZINC000101495440 570825520 /nfs/dbraw/zinc/82/55/20/570825520.db2.gz MCEZXNCIZBSDSQ-LBPRGKRZSA-N 0 2 389.437 2.758 50 5 GFBALN Cc1cnc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1ccc(Cl)cc1Cl ZINC000001425576 571000340 /nfs/dbraw/zinc/00/03/40/571000340.db2.gz DPOKPQNIZMZNSF-UHFFFAOYSA-N 0 2 387.179 2.973 50 5 GFBALN CCOc1ccc(NS(=O)(=O)c2cc3c(cc2[N+](=O)[O-])OCCO3)cc1 ZINC000072408105 222255333 /nfs/dbraw/zinc/25/53/33/222255333.db2.gz CXGRMHYAJWFNNC-UHFFFAOYSA-N 0 2 380.378 2.566 50 5 GFBALN Cc1ncc([N+](=O)[O-])n1CCOC(=O)NC(=O)c1cccc(C(F)(F)F)c1 ZINC000001425522 212243699 /nfs/dbraw/zinc/24/36/99/212243699.db2.gz HSMMCDLKHGLRRL-UHFFFAOYSA-N 0 2 386.286 2.685 50 5 GFBALN O=[N+]([O-])c1cnn(CCc2nnc(Nc3ccn(Cc4ccccc4)n3)s2)c1 ZINC000002731597 220558545 /nfs/dbraw/zinc/55/85/45/220558545.db2.gz GIIIBGMPIIUZDQ-UHFFFAOYSA-N 0 2 396.436 2.874 50 5 GFBALN O=C(Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1)N1CCCC1 ZINC000009467843 221081665 /nfs/dbraw/zinc/08/16/65/221081665.db2.gz IVISSPBAKPXUQG-UHFFFAOYSA-N 0 2 389.433 2.561 50 5 GFBALN Cc1ccc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc1N1CCCC1=O ZINC000005329569 570554778 /nfs/dbraw/zinc/55/47/78/570554778.db2.gz MIMMXQDYDVVEPC-UHFFFAOYSA-N 0 2 375.406 2.831 50 5 GFBALN Nc1nc(Nc2ccccc2[N+](=O)[O-])nc(OC(C(F)(F)F)C(F)(F)F)n1 ZINC000004599959 570633239 /nfs/dbraw/zinc/63/32/39/570633239.db2.gz ASOGLMLUKUXYMQ-UHFFFAOYSA-N 0 2 398.223 2.978 50 5 GFBALN Cc1cc(O)c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)cc(C)oc2=O)c(=O)o1 ZINC000004777800 570975843 /nfs/dbraw/zinc/97/58/43/570975843.db2.gz HYWYHSJBMSGAOX-UHFFFAOYSA-N 0 2 385.328 2.709 50 5 GFBALN CCOC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2[N+](=O)[O-])cc1 ZINC000001115652 212219402 /nfs/dbraw/zinc/21/94/02/212219402.db2.gz AIJPORYYCTUIJF-UHFFFAOYSA-N 0 2 380.378 2.581 50 5 GFBALN Cc1cc(O)c(C(c2cccc([N+](=O)[O-])c2)c2c(O)cc(C)oc2=O)c(=O)o1 ZINC000095626587 222359893 /nfs/dbraw/zinc/35/98/93/222359893.db2.gz BIIKTLDVBFVWLX-UHFFFAOYSA-N 0 2 385.328 2.709 50 5 GFBALN CCOC(=O)c1ccc(-c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)cc1 ZINC000004503140 570817380 /nfs/dbraw/zinc/81/73/80/570817380.db2.gz WEGONPJZDJQZCN-VQHVLOKHSA-N 0 2 397.343 2.991 50 5 GFBALN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000010720924 221107572 /nfs/dbraw/zinc/10/75/72/221107572.db2.gz CJLSMRYMMDCZEO-UHFFFAOYSA-N 0 2 378.797 2.818 50 5 GFBALN COC(=O)c1cccc(-c2ccc(C=Cc3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)c1 ZINC000004742512 570954751 /nfs/dbraw/zinc/95/47/51/570954751.db2.gz ONALWMIHBHUWRW-FNORWQNLSA-N 0 2 383.316 2.601 50 5 GFBALN O=C(NN1C(=O)NC2(CCCCC2)C1=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000015940618 221352771 /nfs/dbraw/zinc/35/27/71/221352771.db2.gz IPNVEIPZLWGBFM-UHFFFAOYSA-N 0 2 398.375 2.754 50 5 GFBALN CC1=C(C(=O)OC2CCCCC2)[C@@H](c2ccc(O)c([N+](=O)[O-])c2)NC(=O)N1 ZINC000036144756 570548454 /nfs/dbraw/zinc/54/84/54/570548454.db2.gz SRSCUGHBNZQINW-MRXNPFEDSA-N 0 2 375.381 2.804 50 5 GFBALN