smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](CC(=O)[O-])CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000017070590 211950516 /nfs/dbraw/zinc/95/05/16/211950516.db2.gz WWUFESNLDATWJB-LBPRGKRZSA-N -1 0 335.360 1.744 50 5 EDBARM NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-] ZINC000006623219 441002861 /nfs/dbraw/zinc/00/28/61/441002861.db2.gz UTXHDSFWINPHLJ-UHFFFAOYSA-N -1 0 339.304 1.634 50 5 EDBARM O=C(NC[C@@H]1CCN(CC(F)(F)F)C1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000179444086 442458134 /nfs/dbraw/zinc/45/81/34/442458134.db2.gz IIFPELOACQLVKN-VIFPVBQESA-N -1 0 347.293 1.914 50 5 EDBARM O=C([O-])c1cccc(NCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c1 ZINC000000190525 440805072 /nfs/dbraw/zinc/80/50/72/440805072.db2.gz JWJVWVYSGSKTKI-UHFFFAOYSA-N -1 0 341.279 1.959 50 5 EDBARM CCS(=O)(=O)c1ccc(N2CCC[C@H]2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000016125088 441216212 /nfs/dbraw/zinc/21/62/12/441216212.db2.gz XTTCCFASESUYQG-NSHDSACASA-N -1 0 328.346 1.442 50 5 EDBARM CC[C@@H](NC(=O)c1ccc(Br)cc1[N+](=O)[O-])C(=O)[O-] ZINC000236960552 535799858 /nfs/dbraw/zinc/79/98/58/535799858.db2.gz XWTBCZITTAEHSL-MRVPVSSYSA-N -1 0 331.122 1.950 50 5 EDBARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(N)=O)cc1[N+](=O)[O-] ZINC000004674052 201610976 /nfs/dbraw/zinc/61/09/76/201610976.db2.gz WFGLMWKSDPBGIX-UHFFFAOYSA-N -1 0 335.341 1.803 50 5 EDBARM COc1cc([N+](=O)[O-])c(C(=O)NC[C@H](OC)C(=O)[O-])cc1SC ZINC000263052112 139319761 /nfs/dbraw/zinc/31/97/61/139319761.db2.gz GIPWWVMQFIXCNX-JTQLQIEISA-N -1 0 344.345 1.155 50 5 EDBARM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc([N+](=O)[O-])cn2)cc1 ZINC000004289742 440914440 /nfs/dbraw/zinc/91/44/40/440914440.db2.gz NYBMWIZKZORODE-UHFFFAOYSA-N -1 0 336.329 1.749 50 5 EDBARM O=C([O-])C[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccco1 ZINC000004716033 440925841 /nfs/dbraw/zinc/92/58/41/440925841.db2.gz IXRWDPANRSZMOB-NSHDSACASA-N -1 0 340.313 1.682 50 5 EDBARM COC(=O)CN1C(=O)S/C(=C/c2cccc([N+](=O)[O-])c2[O-])C1=O ZINC000013880765 441168026 /nfs/dbraw/zinc/16/80/26/441168026.db2.gz VWVWEGUHELJMAP-WEVVVXLNSA-N -1 0 338.297 1.510 50 5 EDBARM CC(C)[C@@H](NC(=O)c1cc([O-])cc([N+](=O)[O-])c1)c1nnc2n1CCC2 ZINC000095427685 441925883 /nfs/dbraw/zinc/92/58/83/441925883.db2.gz DQTHIZUEKNATSW-CQSZACIVSA-N -1 0 345.359 1.965 50 5 EDBARM O=C(c1ccc([N+](=O)[O-])cc1[O-])N1CCCN(CC(F)F)CC1 ZINC000097097538 442167423 /nfs/dbraw/zinc/16/74/23/442167423.db2.gz NGMMDCDNIXLDNC-UHFFFAOYSA-N -1 0 329.303 1.713 50 5 EDBARM O=C([O-])[C@H]1[C@H]2C[C@@H]3[C@@H](OC(=O)[C@H]13)[C@H]2Sc1ccc([N+](=O)[O-])cc1 ZINC000245226100 443219236 /nfs/dbraw/zinc/21/92/36/443219236.db2.gz IAZPUYOEEIBQDC-JOGIVDDZSA-N -1 0 335.337 1.948 50 5 biogenic,in-vitro EDBARM O=C(c1cc([N+](=O)[O-])ccc1[O-])N1CCCN(c2cccnn2)CC1 ZINC000179506258 233113716 /nfs/dbraw/zinc/11/37/16/233113716.db2.gz QQNHPQTZRQQDCK-UHFFFAOYSA-N -1 0 343.343 1.443 50 5 EDBARM O=c1[nH]c([O-])nc(/C=C\c2cc3ccccc3oc2=O)c1[N+](=O)[O-] ZINC000032687761 202231192 /nfs/dbraw/zinc/23/11/92/202231192.db2.gz XNBJSYMPFDLURM-WAYWQWQTSA-N -1 0 327.252 1.661 50 5 EDBARM CC1(C)[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)[C@@H]1C(=O)[O-] ZINC000034926366 132389556 /nfs/dbraw/zinc/38/95/56/132389556.db2.gz NXOJDWWMFVLDHT-UONOGXRCSA-N -1 0 347.371 1.600 50 5 EDBARM COc1ccccc1C(=O)[N-]C(=O)COc1ccc(C)nc1[N+](=O)[O-] ZINC000007229434 441041143 /nfs/dbraw/zinc/04/11/43/441041143.db2.gz WMQORNLZDCNSST-UHFFFAOYSA-N -1 0 345.311 1.642 50 5 EDBARM Cn1cc([N+](=O)[O-])cc1C(=O)n1cc(C(=O)c2ccccc2[O-])cn1 ZINC000014198670 441178449 /nfs/dbraw/zinc/17/84/49/441178449.db2.gz MNCGOUBTBFKRQE-UHFFFAOYSA-N -1 0 340.295 1.755 50 5 EDBARM O=C1COc2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc2N1 ZINC000011908676 441125461 /nfs/dbraw/zinc/12/54/61/441125461.db2.gz LCDVKMXUPUCZND-UHFFFAOYSA-N -1 0 349.324 1.727 50 5 EDBARM O=C(NCCOC(=O)c1ccc([O-])c([N+](=O)[O-])c1)c1ccccc1 ZINC000016476735 441225694 /nfs/dbraw/zinc/22/56/94/441225694.db2.gz XUKSXTHNDFCRRJ-UHFFFAOYSA-N -1 0 330.296 1.887 50 5 EDBARM NS(=O)(=O)c1ccc([N-]c2ncc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 ZINC000004433515 440918837 /nfs/dbraw/zinc/91/88/37/440918837.db2.gz XUYNLMZNJLTECQ-UHFFFAOYSA-N -1 0 339.289 1.289 50 5 EDBARM CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000034926367 535015870 /nfs/dbraw/zinc/01/58/70/535015870.db2.gz NXOJDWWMFVLDHT-ZIAGYGMSSA-N -1 0 347.371 1.600 50 5 EDBARM O=C([O-])CN1C(=O)c2ccc([N+](=O)[O-])c3c([N+](=O)[O-])ccc(c23)C1=O ZINC000014922256 304067323 /nfs/dbraw/zinc/06/73/23/304067323.db2.gz ATGWGQFHPJUXNE-UHFFFAOYSA-N -1 0 345.223 1.337 50 5 EDBARM O=C([O-])CSCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000017071085 441235867 /nfs/dbraw/zinc/23/58/67/441235867.db2.gz PXOWMCBIPYZGNU-UHFFFAOYSA-N -1 0 339.373 1.061 50 5 EDBARM Cn1c(=O)oc2cc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)ccc21 ZINC000062089574 441296673 /nfs/dbraw/zinc/29/66/73/441296673.db2.gz VYCLVIQRXUBHLG-UHFFFAOYSA-N -1 0 349.324 1.841 50 5 EDBARM O=C(c1cccc([N+](=O)[O-])c1[O-])N1CCN(Cc2ccco2)CC1 ZINC000095426771 218369563 /nfs/dbraw/zinc/36/95/63/218369563.db2.gz XCGXVAALLSTKID-UHFFFAOYSA-N -1 0 331.328 1.851 50 5 EDBARM Cc1cnc([N+](=O)[O-])n1CCOC([O-])=NC(=O)c1cccc(F)c1 ZINC000001422269 440843696 /nfs/dbraw/zinc/84/36/96/440843696.db2.gz BQCOLNACZKFBNI-UHFFFAOYSA-N -1 0 336.279 1.805 50 5 EDBARM COc1cccc(C(=O)[N-]C(=O)OCCn2c(C)cnc2[N+](=O)[O-])c1 ZINC000001424613 440844906 /nfs/dbraw/zinc/84/49/06/440844906.db2.gz ZBGSSKZHYPBOIC-UHFFFAOYSA-N -1 0 348.315 1.675 50 5 EDBARM O=C([O-])c1ccc(NC(=O)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1 ZINC000002270806 440861056 /nfs/dbraw/zinc/86/10/56/440861056.db2.gz HCGRCHGRWFTVBL-UHFFFAOYSA-N -1 0 329.268 1.870 50 5 EDBARM O=C([O-])C1CCN(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)CC1 ZINC000003884160 210084157 /nfs/dbraw/zinc/08/41/57/210084157.db2.gz BKHPZXDFWAGBKX-UHFFFAOYSA-N -1 0 348.764 1.734 50 5 EDBARM O=C([O-])CNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-] ZINC000003866253 210080228 /nfs/dbraw/zinc/08/02/28/210080228.db2.gz QEJMYQCKCUXUMZ-UHFFFAOYSA-N -1 0 328.224 1.385 50 5 EDBARM O=C([O-])C12C[C@@H]3C[C@H](C1)CC(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])(C3)C2 ZINC000108424340 304035469 /nfs/dbraw/zinc/03/54/69/304035469.db2.gz JTFHOAGAUMBGHR-JZVMUCMXSA-N -1 0 329.265 1.142 50 5 EDBARM CN1C(=O)c2ccc(C(=O)Nc3cc([N+](=O)[O-])ccc3[O-])cc2C1=O ZINC000035877062 213052072 /nfs/dbraw/zinc/05/20/72/213052072.db2.gz QEHXQCNFUYNJGJ-UHFFFAOYSA-N -1 0 341.279 1.779 50 5 EDBARM C[C@@H](C(=O)Nc1cnn(CCCC(=O)[O-])c1)n1cc([N+](=O)[O-])cn1 ZINC000012364870 211357792 /nfs/dbraw/zinc/35/77/92/211357792.db2.gz LKXFLGIUHMRYHA-VIFPVBQESA-N -1 0 336.308 1.052 50 5 EDBARM O=C([O-])CCNC(=O)COc1ccc2c(c1)oc(=O)c1ccccc12 ZINC000002126161 440857160 /nfs/dbraw/zinc/85/71/60/440857160.db2.gz DKAQMTFQDOLEPB-UHFFFAOYSA-N -1 0 341.319 1.916 50 5 EDBARM Cc1c(OCC(=O)NCC(=O)[O-])ccc2c3ccccc3c(=O)oc12 ZINC000002159855 440857336 /nfs/dbraw/zinc/85/73/36/440857336.db2.gz MDBJHUUXSSFJMH-UHFFFAOYSA-N -1 0 341.319 1.834 50 5 EDBARM CC(=O)CCCCN1c2ccc([N+](=O)[O-])cc2C[C@@H](C(=O)[O-])C1=O ZINC000005422488 440953829 /nfs/dbraw/zinc/95/38/29/440953829.db2.gz HXYPUXWGYKMQKV-CYBMUJFWSA-N -1 0 334.328 1.944 50 5 EDBARM Cc1cc2c(nc(C)n([N-]C(=O)c3c([N+](=O)[O-])cnn3C)c2=O)s1 ZINC000002778735 440875488 /nfs/dbraw/zinc/87/54/88/440875488.db2.gz HZPHWWOHZIMHIA-UHFFFAOYSA-N -1 0 348.344 1.100 50 5 EDBARM CS(=O)(=O)c1ccc(C(=O)C2=C([O-])CCCC2=O)c([N+](=O)[O-])c1 ZINC000100004047 219088013 /nfs/dbraw/zinc/08/80/13/219088013.db2.gz KPUREKXXPHOJQT-UHFFFAOYSA-N -1 0 339.325 1.119 50 5 in-vitro EDBARM O=C([O-])c1ccc2c(c1)C(=O)N(Nc1ccc([N+](=O)[O-])cc1)C2=O ZINC000004565073 210222034 /nfs/dbraw/zinc/22/20/34/210222034.db2.gz MVHZFOIRVJMQON-UHFFFAOYSA-N -1 0 327.252 1.916 50 5 EDBARM O=C([O-])c1cccc(NC(=O)C(=O)Nc2ccc([N+](=O)[O-])cc2)c1 ZINC000004844043 210297070 /nfs/dbraw/zinc/29/70/70/210297070.db2.gz WADXPDDPAAFLRR-UHFFFAOYSA-N -1 0 329.268 1.870 50 5 EDBARM CCS(=O)(=O)c1ccc(N2CCCC[C@@H]2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000015443154 286693255 /nfs/dbraw/zinc/69/32/55/286693255.db2.gz PFVBSCVQHUEIJV-GFCCVEGCSA-N -1 0 342.373 1.832 50 5 EDBARM COc1ccccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])c(NN)c1 ZINC000005557617 440960240 /nfs/dbraw/zinc/96/02/40/440960240.db2.gz GGCPDTLPAFUQNI-UHFFFAOYSA-N -1 0 338.345 1.690 50 5 EDBARM O=C(C[C@@H]1CCCO1)[N-]S(=O)(=O)c1ccc(F)cc1[N+](=O)[O-] ZINC000850888892 595666121 /nfs/dbraw/zinc/66/61/21/595666121.db2.gz OTCHSRHEJYLCOI-VIFPVBQESA-N -1 0 332.309 1.108 50 5 EDBARM CC(=O)NC1C(=O)N=C(SCc2ccc([N+](=O)[O-])cc2)N=C1[O-] ZINC000009057518 211035986 /nfs/dbraw/zinc/03/59/86/211035986.db2.gz RUEHCBWEQYNQLY-UHFFFAOYSA-N -1 0 336.329 1.634 50 5 EDBARM O=C([O-])C[C@H](NCc1ccco1)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000004888813 210313521 /nfs/dbraw/zinc/31/35/21/210313521.db2.gz YONMICHHOKPNMK-ZDUSSCGKSA-N -1 0 333.300 1.759 50 5 EDBARM O=c1[n-]c(=O)n(Cc2ccc(OCC(F)(F)F)cc2)cc1[N+](=O)[O-] ZINC000075143849 441502596 /nfs/dbraw/zinc/50/25/96/441502596.db2.gz IOHDKLQPIONOHP-UHFFFAOYSA-N -1 0 345.233 1.847 50 5 EDBARM COC(=O)CN1C(=O)S/C(=C/c2cc([N+](=O)[O-])ccc2[O-])C1=O ZINC000004680288 210245851 /nfs/dbraw/zinc/24/58/51/210245851.db2.gz RYRLKAXNVLEBMO-BJMVGYQFSA-N -1 0 338.297 1.510 50 5 EDBARM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(N)=O)c([N+](=O)[O-])c1 ZINC000000614218 209678267 /nfs/dbraw/zinc/67/82/67/209678267.db2.gz IDYLDZAOTJKBSV-UHFFFAOYSA-N -1 0 335.341 1.803 50 5 EDBARM O=C([O-])c1cc([N+](=O)[O-])cc2n[nH]c(I)c21 ZINC000014983687 304227712 /nfs/dbraw/zinc/22/77/12/304227712.db2.gz BUSZQGUBXDDYLZ-UHFFFAOYSA-N -1 0 333.041 1.774 50 5 EDBARM O=C([O-])c1ccc(NCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1 ZINC000000354059 440815929 /nfs/dbraw/zinc/81/59/29/440815929.db2.gz DOTDVHOXONGBJN-UHFFFAOYSA-N -1 0 341.279 1.959 50 5 EDBARM O=c1[n-]c(=O)n(Cc2nc(-c3ccc(Cl)cc3)no2)cc1[N+](=O)[O-] ZINC000069901128 442072204 /nfs/dbraw/zinc/07/22/04/442072204.db2.gz YPUGCKUCQVBWOC-UHFFFAOYSA-N -1 0 349.690 1.197 50 5 EDBARM CO[C@@H]1C[C@@H](CC(=O)[O-])N(C(=O)CCc2cccc([N+](=O)[O-])c2)C1 ZINC000262890420 536770049 /nfs/dbraw/zinc/77/00/49/536770049.db2.gz CICHINUZFPNOKL-UONOGXRCSA-N -1 0 336.344 1.618 50 5 EDBARM O=[N+]([O-])c1ccc(CSC(=S)[N-][C@H]2CCS(=O)(=O)C2)cc1 ZINC000003904420 210089270 /nfs/dbraw/zinc/08/92/70/210089270.db2.gz QLXSKISOUXDVMK-JTQLQIEISA-N -1 0 346.455 1.890 50 5 EDBARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O ZINC000000864575 304171444 /nfs/dbraw/zinc/17/14/44/304171444.db2.gz WISRJFFDLLKMLK-AWEZNQCLSA-N -1 0 340.291 1.887 50 5 EDBARM O=C(c1ccc([N+](=O)[O-])c([O-])c1)N1CCC[C@@H](N2CCCC2=O)C1 ZINC000071898182 441189477 /nfs/dbraw/zinc/18/94/77/441189477.db2.gz ONUJNWAILBRMKO-GFCCVEGCSA-N -1 0 333.344 1.527 50 5 EDBARM CCOC(=O)N1CCC(NC(=O)c2ccc([N+](=O)[O-])c([O-])c2)CC1 ZINC000024472753 441311398 /nfs/dbraw/zinc/31/13/98/441311398.db2.gz LCNZVPUOQSTGAU-UHFFFAOYSA-N -1 0 337.332 1.651 50 5 EDBARM CCCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc([O-])c([N+](=O)[O-])c1 ZINC000035817509 213050966 /nfs/dbraw/zinc/05/09/66/213050966.db2.gz YJOCNPKDGYJHKP-CYBMUJFWSA-N -1 0 335.316 1.882 50 5 EDBARM O=C(NCc1cccnc1-n1cccn1)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000164339628 138650426 /nfs/dbraw/zinc/65/04/26/138650426.db2.gz OJJNJBUSRBXDPX-UHFFFAOYSA-N -1 0 339.311 1.811 50 5 EDBARM O=C([O-])CN(c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000004851577 210300139 /nfs/dbraw/zinc/30/01/39/210300139.db2.gz LWAFTNVIURUPIL-UHFFFAOYSA-N -1 0 336.325 1.875 50 5 EDBARM O=C([O-])CSc1ccc(C(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000000078126 440796119 /nfs/dbraw/zinc/79/61/19/440796119.db2.gz ODAADCQRHYFLLI-UHFFFAOYSA-N -1 0 326.330 1.244 50 5 EDBARM C[C@@H]1C[C@@H]1C(=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])c(N)cc1Cl ZINC000072296103 441224620 /nfs/dbraw/zinc/22/46/20/441224620.db2.gz ZGVUENMCEWMJSS-RITPCOANSA-N -1 0 333.753 1.291 50 5 EDBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cnn(CC(F)F)c2)c1 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EDBARM CS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCC[C@H]1C(=O)[O-] ZINC000016125112 441216363 /nfs/dbraw/zinc/21/63/63/441216363.db2.gz OHEKVEUTJSYDOI-NSHDSACASA-N -1 0 328.346 1.442 50 5 EDBARM O=C(c1ccc([N+](=O)[O-])cc1[O-])N1CCN(c2ncccc2F)CC1 ZINC000239722332 443201403 /nfs/dbraw/zinc/20/14/03/443201403.db2.gz CCDUFLXXNNCEIV-UHFFFAOYSA-N -1 0 346.318 1.797 50 5 EDBARM CC(C)CSc1ccc(S(=O)(=O)NCC(=O)[O-])cc1[N+](=O)[O-] ZINC000003887757 210085259 /nfs/dbraw/zinc/08/52/59/210085259.db2.gz ZYSINNBAHKQHNZ-UHFFFAOYSA-N -1 0 348.402 1.706 50 5 EDBARM Cn1c(=O)oc2cc(NC(=O)c3cccc([N+](=O)[O-])c3[O-])ccc21 ZINC000130480026 237214005 /nfs/dbraw/zinc/21/40/05/237214005.db2.gz ZOSWAEXYOQEBNW-UHFFFAOYSA-N -1 0 329.268 1.998 50 5 EDBARM COc1cc(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cc(OC)c1OC ZINC000015658902 441207370 /nfs/dbraw/zinc/20/73/70/441207370.db2.gz LMTRFPOGEMWVGE-SNAWJCMRSA-N -1 0 349.299 1.580 50 5 EDBARM O=C(Nc1cc([N+](=O)[O-])ccc1[O-])[C@H]1COCCN1C1CCCC1 ZINC000189354274 442927050 /nfs/dbraw/zinc/92/70/50/442927050.db2.gz PPCLQADODPBOPR-CQSZACIVSA-N -1 0 335.360 1.882 50 5 EDBARM COC(=O)CN1C(=O)S/C(=C/c2ccc([O-])c([N+](=O)[O-])c2)C1=O ZINC000036127406 213071075 /nfs/dbraw/zinc/07/10/75/213071075.db2.gz CEKACIHNRJFKQT-BJMVGYQFSA-N -1 0 338.297 1.510 50 5 EDBARM Cn1c(=O)c(C2=NN[C@H](c3ccc([N+](=O)[O-])cc3)C2)c([O-])[nH]c1=S ZINC000101495137 441155955 /nfs/dbraw/zinc/15/59/55/441155955.db2.gz KKGDHPBSYNNGRV-VIFPVBQESA-N -1 0 347.356 1.495 50 5 EDBARM O=c1[nH]c2ccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2[nH]1 ZINC000013497478 441158938 /nfs/dbraw/zinc/15/89/38/441158938.db2.gz DFJNAHZXFFHPDU-UHFFFAOYSA-N -1 0 334.313 1.565 50 5 EDBARM O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2cccc(-n3ccnn3)c2)c1 ZINC000194649218 442931137 /nfs/dbraw/zinc/93/11/37/442931137.db2.gz GIPCEQWCAVCAEW-UHFFFAOYSA-N -1 0 345.340 1.976 50 5 EDBARM O=C(c1ccc([N+](=O)[O-])c([O-])c1)N1CCN(c2nccs2)CC1 ZINC000035287174 213018659 /nfs/dbraw/zinc/01/86/59/213018659.db2.gz IWYLDRMQILGPGG-UHFFFAOYSA-N -1 0 334.357 1.719 50 5 EDBARM O=[N+]([O-])c1cc(OS(=O)(=O)c2ccccc2)cc([N+](=O)[O-])c1[O-] ZINC000003123095 440889101 /nfs/dbraw/zinc/88/91/01/440889101.db2.gz ZVNDMFZPASSEPP-UHFFFAOYSA-N -1 0 340.269 1.976 50 5 EDBARM Nc1cc(Cl)c(S(=O)(=O)[N-]C(=O)C2CCCC2)cc1[N+](=O)[O-] ZINC000076023295 441579088 /nfs/dbraw/zinc/57/90/88/441579088.db2.gz MWUOIDLUXKVNKD-UHFFFAOYSA-N -1 0 347.780 1.826 50 5 EDBARM CS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCC(C(=O)[O-])CC1 ZINC000016125115 295555181 /nfs/dbraw/zinc/55/51/81/295555181.db2.gz FVMZHPRXINPKHD-UHFFFAOYSA-N -1 0 328.346 1.299 50 5 EDBARM CN1C(=O)CN(C(=O)c2ccc([N+](=O)[O-])c([O-])c2)[C@@H]1c1ccccc1 ZINC000348426796 445286397 /nfs/dbraw/zinc/28/63/97/445286397.db2.gz XNGYXRZGHXJYFC-MRXNPFEDSA-N -1 0 341.323 1.913 50 5 EDBARM CC1=C(C(=O)OC(C)C)[C@H](c2ccc([O-])c([N+](=O)[O-])c2)NC(=O)N1 ZINC000035812697 213050795 /nfs/dbraw/zinc/05/07/95/213050795.db2.gz VPZZPQMUMVHANG-ZDUSSCGKSA-N -1 0 335.316 1.880 50 5 EDBARM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]c1nc(C)c(C)o1 ZINC000079063280 442014219 /nfs/dbraw/zinc/01/42/19/442014219.db2.gz KLPZCCNTUGOSQV-UHFFFAOYSA-N -1 0 327.318 2.009 50 5 EDBARM CN1C(=O)CN(C(=O)c2ccc([N+](=O)[O-])c([O-])c2)[C@H]1c1ccccc1 ZINC000348426795 536312212 /nfs/dbraw/zinc/31/22/12/536312212.db2.gz XNGYXRZGHXJYFC-INIZCTEOSA-N -1 0 341.323 1.913 50 5 EDBARM CCN(CC)S(=O)(=O)c1ccc(OCC(=O)[O-])c([N+](=O)[O-])c1 ZINC000004200385 210144823 /nfs/dbraw/zinc/14/48/23/210144823.db2.gz ZQTFODJAPSGKLT-UHFFFAOYSA-N -1 0 332.334 1.089 50 5 EDBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCC(C(=O)[O-])CC1 ZINC000003886110 210084754 /nfs/dbraw/zinc/08/47/54/210084754.db2.gz UTHZMNVYGRPBNC-UHFFFAOYSA-N -1 0 328.346 1.389 50 5 EDBARM COc1ccc(Nc2nc(NCC(=O)[O-])nc(N)c2[N+](=O)[O-])cc1 ZINC000009313204 211064690 /nfs/dbraw/zinc/06/46/90/211064690.db2.gz SEDPBUAIXUMZGX-UHFFFAOYSA-N -1 0 334.292 1.216 50 5 EDBARM CS(=O)(=O)[N-]c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-] ZINC000004772910 295538443 /nfs/dbraw/zinc/53/84/43/295538443.db2.gz JGXUHUJGYWAUGQ-UHFFFAOYSA-N -1 0 329.212 1.893 50 5 EDBARM O=C(c1ccc([N+](=O)[O-])c([O-])c1)N1CCC[C@H](N2CCCC2=O)C1 ZINC000071898180 441189184 /nfs/dbraw/zinc/18/91/84/441189184.db2.gz ONUJNWAILBRMKO-LBPRGKRZSA-N -1 0 333.344 1.527 50 5 EDBARM COc1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)cn1 ZINC000055556333 214329536 /nfs/dbraw/zinc/32/95/36/214329536.db2.gz SPYQREUXFHRQLJ-UHFFFAOYSA-N -1 0 339.329 1.808 50 5 EDBARM CS(=O)(=O)N1CCC(Nc2ccc([N+](=O)[O-])cc2C(=O)[O-])CC1 ZINC000012760130 211448237 /nfs/dbraw/zinc/44/82/37/211448237.db2.gz RBVVCYQVCVZFJV-UHFFFAOYSA-N -1 0 343.361 1.129 50 5 EDBARM CC(C)C[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)[O-] ZINC000002166975 279190060 /nfs/dbraw/zinc/19/00/60/279190060.db2.gz DIOBIOPCRMWGAT-NSHDSACASA-N -1 0 325.277 1.732 50 5 EDBARM O=C(c1cccc([O-])c1[N+](=O)[O-])N1CCC(Nc2cccnn2)CC1 ZINC000253418663 443062688 /nfs/dbraw/zinc/06/26/88/443062688.db2.gz VEWALRIJANERIS-UHFFFAOYSA-N -1 0 343.343 1.807 50 5 EDBARM Cc1nocc1[N-]S(=O)(=O)c1cc2c(cc1[N+](=O)[O-])OCCO2 ZINC000585119105 448698782 /nfs/dbraw/zinc/69/87/82/448698782.db2.gz QZGAETPPMFKGPU-UHFFFAOYSA-N -1 0 341.301 1.463 50 5 EDBARM Cc1[nH][nH]c(=O)c1C(c1c(C)[nH][nH]c1=O)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000019972670 212092914 /nfs/dbraw/zinc/09/29/14/212092914.db2.gz PQYVEONYEDDWCF-UHFFFAOYSA-N -1 0 345.315 1.955 50 5 EDBARM CN1C(=O)Cc2cc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])ccc21 ZINC000010063759 211145442 /nfs/dbraw/zinc/14/54/42/211145442.db2.gz DPERBTGGNDMJMC-UHFFFAOYSA-N -1 0 347.352 1.915 50 5 EDBARM O=C(NCCCc1n[nH]c(=O)[n-]1)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000097162518 218979140 /nfs/dbraw/zinc/97/91/40/218979140.db2.gz DQPMWIZPXUYZEL-UHFFFAOYSA-N -1 0 325.712 1.022 50 5 EDBARM O=C(NC(=O)c1ccccc1[O-])c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000003129809 440890289 /nfs/dbraw/zinc/89/02/89/440890289.db2.gz VZRGVAULGXEGHZ-UHFFFAOYSA-N -1 0 331.240 1.779 50 5 EDBARM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]c2cnc3c(c2)COCC3)cc1 ZINC000239762532 443201308 /nfs/dbraw/zinc/20/13/08/443201308.db2.gz CLXKKOHQMDFFFI-UHFFFAOYSA-N -1 0 335.341 1.863 50 5 EDBARM CC(C)C[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(=O)[O-] ZINC000001593782 440848802 /nfs/dbraw/zinc/84/88/02/440848802.db2.gz DIOBIOPCRMWGAT-LLVKDONJSA-N -1 0 325.277 1.732 50 5 EDBARM CCOc1c(C=Cc2[nH]c(=O)[n-]c(=O)c2[N+](=O)[O-])cccc1OC ZINC000004954829 440931224 /nfs/dbraw/zinc/93/12/24/440931224.db2.gz JNHCXUDUMVKARB-BQYQJAHWSA-N -1 0 333.300 1.961 50 5 EDBARM C[C@@]1(c2ccco2)NC(=O)N([N-]C(=O)c2ccc([N+](=O)[O-])cc2)C1=O ZINC000008750353 441099819 /nfs/dbraw/zinc/09/98/19/441099819.db2.gz FKCLGWFJABNBRN-HNNXBMFYSA-N -1 0 344.283 1.300 50 5 EDBARM CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@H](C(=O)[O-])[C@H]2C1 ZINC000104181054 204100785 /nfs/dbraw/zinc/10/07/85/204100785.db2.gz SGABTFCGSMKTJY-TZMCWYRMSA-N -1 0 349.343 1.499 50 5 EDBARM COc1cc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)ccc1[N+](=O)[O-] ZINC000351709343 445285571 /nfs/dbraw/zinc/28/55/71/445285571.db2.gz DFUPRXDUTVMGDF-UHFFFAOYSA-N -1 0 338.345 1.811 50 5 EDBARM Cc1nc(=NCCCNc2ncnc3ccc([N+](=O)[O-])cc32)s[n-]1 ZINC000585132566 448703689 /nfs/dbraw/zinc/70/36/89/448703689.db2.gz ABYFMQAJLQQLKM-UHFFFAOYSA-N -1 0 345.388 2.034 50 5 EDBARM Cc1cc(C(=O)NC[C@H](C(=O)[O-])C2CCOCC2)cc([N+](=O)[O-])c1 ZINC000263015627 139317835 /nfs/dbraw/zinc/31/78/35/139317835.db2.gz SRMCXZINFLDSDG-AWEZNQCLSA-N -1 0 336.344 1.760 50 5 EDBARM CCc1ncc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2OC)cn1 ZINC000390833463 447500164 /nfs/dbraw/zinc/50/01/64/447500164.db2.gz HZRAAMUOKNUHKY-UHFFFAOYSA-N -1 0 338.345 1.757 50 5 EDBARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)c2cccc([N+](=O)[O-])c2C1=O ZINC000000237391 304094665 /nfs/dbraw/zinc/09/46/65/304094665.db2.gz DHPPYFBMYUEKJC-CYBMUJFWSA-N -1 0 340.291 1.887 50 5 EDBARM O=C(Cn1cc([N+](=O)[O-])c(=O)[n-]c1=O)c1ccc(F)c(Cl)c1 ZINC000072292144 441223752 /nfs/dbraw/zinc/22/37/52/441223752.db2.gz WGGKTPQEQZDKFB-UHFFFAOYSA-N -1 0 327.655 1.120 50 5 EDBARM NC(=O)c1ccc(NS(=O)(=O)c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000033048514 441586226 /nfs/dbraw/zinc/58/62/26/441586226.db2.gz AYPMBUKYTKWVDX-UHFFFAOYSA-N -1 0 337.313 1.200 50 5 EDBARM O=C([O-])[C@@H](Cc1ccc(O)cc1)n1cc([N+](=O)[O-])c(=O)c([N+](=O)[O-])c1 ZINC000261492303 443160819 /nfs/dbraw/zinc/16/08/19/443160819.db2.gz SGFSNNKPQACZMK-SNVBAGLBSA-N -1 0 349.255 1.239 50 5 EDBARM O=C([O-])[C@@H]1[C@H]2C[C@@H]3[C@@H](OC(=O)[C@H]31)[C@H]2Sc1ccc([N+](=O)[O-])cc1 ZINC000245226102 443219417 /nfs/dbraw/zinc/21/94/17/443219417.db2.gz IAZPUYOEEIBQDC-TXWLSFLZSA-N -1 0 335.337 1.948 50 5 biogenic,in-vitro EDBARM C[C@@H](CC(=O)[O-])CC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000017070589 441236267 /nfs/dbraw/zinc/23/62/67/441236267.db2.gz WWUFESNLDATWJB-GFCCVEGCSA-N -1 0 335.360 1.744 50 5 EDBARM COC(=O)[C@@H]([N-]S(=O)(=O)c1c(F)cccc1[N+](=O)[O-])C(C)(C)C ZINC000078822947 441975800 /nfs/dbraw/zinc/97/58/00/441975800.db2.gz CJIXIADNIFYGAB-LLVKDONJSA-N -1 0 348.352 1.600 50 5 EDBARM CCOC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3C[C@H](C(=O)[O-])[C@@H]2C1 ZINC000012324169 285817134 /nfs/dbraw/zinc/81/71/34/285817134.db2.gz SGABTFCGSMKTJY-JSGCOSHPSA-N -1 0 349.343 1.499 50 5 EDBARM O=C([O-])c1cccc(NCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1 ZINC000000174803 440804789 /nfs/dbraw/zinc/80/47/89/440804789.db2.gz GKMPOUCIRHKGPF-UHFFFAOYSA-N -1 0 341.279 1.959 50 5 EDBARM COc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]c1ccc(F)cn1 ZINC000069675969 442009103 /nfs/dbraw/zinc/00/91/03/442009103.db2.gz ZVAQIPGXVXBBQL-UHFFFAOYSA-N -1 0 327.293 1.938 50 5 EDBARM CC/C=C(/C)C(=O)[N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-] ZINC000072275849 441216700 /nfs/dbraw/zinc/21/67/00/441216700.db2.gz WDTCZXFXTJBHLM-UITAMQMPSA-N -1 0 328.346 1.765 50 5 EDBARM O=C(NCCc1cn2ccccc2n1)c1ccc([N+](=O)[O-])cc1[O-] ZINC000097373296 442192917 /nfs/dbraw/zinc/19/29/17/442192917.db2.gz AZDGZKPAXBBPBD-UHFFFAOYSA-N -1 0 326.312 1.921 50 5 EDBARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCC[C@@H]1C(=O)[O-] ZINC000003886905 440908821 /nfs/dbraw/zinc/90/88/21/440908821.db2.gz SIFVIHYDTVKSTQ-LLVKDONJSA-N -1 0 328.346 1.531 50 5 EDBARM O=C(Nc1cc([N+](=O)[O-])ccc1[O-])[C@@H]1COCCN1C1CCCC1 ZINC000189354253 442926929 /nfs/dbraw/zinc/92/69/29/442926929.db2.gz PPCLQADODPBOPR-AWEZNQCLSA-N -1 0 335.360 1.882 50 5 EDBARM COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN ZINC000003885820 210083991 /nfs/dbraw/zinc/08/39/91/210083991.db2.gz PGWTXTSOYGXUNI-UHFFFAOYSA-N -1 0 338.345 1.690 50 5 EDBARM Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]c1nnc2ccccn21 ZINC000078554422 217075246 /nfs/dbraw/zinc/07/52/46/217075246.db2.gz QHPRLUOHVKFCPV-UHFFFAOYSA-N -1 0 333.329 1.747 50 5 EDBARM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccc(F)cn1 ZINC000069675363 442009108 /nfs/dbraw/zinc/00/91/08/442009108.db2.gz PLMXFXFBKLAUOE-UHFFFAOYSA-N -1 0 327.293 1.938 50 5 EDBARM CCCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C(=O)[C@H]1C[C@@H]1C ZINC000585135779 448706941 /nfs/dbraw/zinc/70/69/41/448706941.db2.gz BCTCKOBWWBLVEI-ONGXEEELSA-N -1 0 341.389 1.878 50 5 EDBARM CCN(CC)S(=O)(=O)[N-]C(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1 ZINC000065588451 214968851 /nfs/dbraw/zinc/96/88/51/214968851.db2.gz NCXONIHJPLFZEU-UHFFFAOYSA-N -1 0 340.361 1.393 50 5 EDBARM COc1ccc(S(=O)(=O)[N-]c2c(C)nn(C)c2C)c([N+](=O)[O-])c1 ZINC000022410785 212295418 /nfs/dbraw/zinc/29/54/18/212295418.db2.gz NCQPUGXARBXRNM-UHFFFAOYSA-N -1 0 340.361 1.755 50 5 EDBARM CCS(=O)(=O)c1ccc(N2CCC[C@@H]2C(=O)[O-])c([N+](=O)[O-])c1 ZINC000016125085 441216697 /nfs/dbraw/zinc/21/66/97/441216697.db2.gz XTTCCFASESUYQG-LLVKDONJSA-N -1 0 328.346 1.442 50 5 EDBARM O=C(N[C@@H]1CCCN(c2cccnn2)C1)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000164677076 226093750 /nfs/dbraw/zinc/09/37/50/226093750.db2.gz DDDCANYMWOCMPM-GFCCVEGCSA-N -1 0 343.343 1.489 50 5 EDBARM CC(=O)CCCCN1c2ccc([N+](=O)[O-])cc2C[C@H](C(=O)[O-])C1=O ZINC000005422480 440953833 /nfs/dbraw/zinc/95/38/33/440953833.db2.gz HXYPUXWGYKMQKV-ZDUSSCGKSA-N -1 0 334.328 1.944 50 5 EDBARM O=C([O-])C[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccco1 ZINC000004716032 210257354 /nfs/dbraw/zinc/25/73/54/210257354.db2.gz IXRWDPANRSZMOB-LLVKDONJSA-N -1 0 340.313 1.682 50 5 EDBARM CC(C)[C@H](NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)[O-] ZINC000004305385 210164708 /nfs/dbraw/zinc/16/47/08/210164708.db2.gz SZSXETXYDNKROF-JTQLQIEISA-N -1 0 336.753 1.636 50 5 EDBARM O=[N+]([O-])c1ccc(S(=O)(=O)c2nc(Br)n[n-]2)cc1 ZINC000020103665 441262206 /nfs/dbraw/zinc/26/22/06/441262206.db2.gz BGYGEUNSBORNED-UHFFFAOYSA-N -1 0 333.123 1.308 50 5 EDBARM CCn1c2ccccc2nc1NC(=O)c1[nH]nc(OC)c1[N+](=O)[O-] ZINC000001002484 440836634 /nfs/dbraw/zinc/83/66/34/440836634.db2.gz YAGRYFOHXRSBRZ-UHFFFAOYSA-N -1 0 330.304 1.948 50 5 EDBARM CS(=O)(=O)c1cc([N+](=O)[O-])ccc1N1CCCC[C@@H]1C(=O)[O-] ZINC000016125109 441216294 /nfs/dbraw/zinc/21/62/94/441216294.db2.gz OHEKVEUTJSYDOI-LLVKDONJSA-N -1 0 328.346 1.442 50 5 EDBARM