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]1C[C@H](C(=O)[O-])CN(Cc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC000593288426 342784595 /nfs/dbraw/zinc/78/45/95/342784595.db2.gz JSLHJHGOLSXDIX-ONGXEEELSA-N -2 3 294.307 1.843 10 5 CDBEHL O=C([O-])c1nccnc1[N-]C(=O)c1ccc([N+](=O)[O-])s1 ZINC000063215797 526409442 /nfs/dbraw/zinc/40/94/42/526409442.db2.gz NPDOWWDKPOOIMQ-UHFFFAOYSA-N -2 3 294.248 1.397 10 5 CDBEHL O=C(NCc1ncccc1[O-])c1ccc([N+](=O)[O-])cc1[O-] ZINC000437007092 362253522 /nfs/dbraw/zinc/25/35/22/362253522.db2.gz ZVDQNUSXYJCVBY-UHFFFAOYSA-N -2 3 289.247 1.331 10 5 CDBEHL CCCS(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1C(=O)[O-] ZINC000275069229 192901349 /nfs/dbraw/zinc/90/13/49/192901349.db2.gz WEIXALICOQORMN-UHFFFAOYSA-N -2 3 288.281 1.445 10 5 CDBEHL C[C@@H]1CCCN(Cc2cc([O-])ccc2[N+](=O)[O-])[C@H]1C(=O)[O-] ZINC000593289541 342784725 /nfs/dbraw/zinc/78/47/25/342784725.db2.gz XWTFZDPVPQLEKF-NOZJJQNGSA-N -2 3 294.307 1.986 10 5 CDBEHL CCOc1nc([N-]C(=O)c2ccc([N+](=O)[O-])s2)n[n-]1 ZINC000228791606 1158445161 /nfs/dbraw/zinc/44/51/61/1158445161.db2.gz DRAPAJWOLFNBCE-UHFFFAOYSA-N -2 3 283.269 1.425 10 5 CDBEHL O=C([O-])CN(Cc1cc([O-])ccc1[N+](=O)[O-])C1CCC1 ZINC000594524064 342917452 /nfs/dbraw/zinc/91/74/52/342917452.db2.gz HSCJPTFYTHHNQC-UHFFFAOYSA-N -2 3 280.280 1.740 10 5 CDBEHL CC(C)n1cnc([N-]C(=O)c2cc([O-])ccc2[N+](=O)[O-])n1 ZINC000593780727 342831587 /nfs/dbraw/zinc/83/15/87/342831587.db2.gz BGFMOYIMGVWIFM-UHFFFAOYSA-N -2 3 291.267 1.725 10 5 CDBEHL O=C([N-]Oc1ccccc1F)c1cc([N+](=O)[O-])c[n-]c1=O ZINC001184226330 918956208 /nfs/dbraw/zinc/95/62/08/918956208.db2.gz RFCMNCXILMGSTA-UHFFFAOYSA-N -2 3 293.210 1.558 10 5 CDBEHL C[C@@H]1CC[C@@H](C(=O)[O-])CN1Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000593288086 342784468 /nfs/dbraw/zinc/78/44/68/342784468.db2.gz FXTSAEKEYSUFBQ-NXEZZACHSA-N -2 3 294.307 1.986 10 5 CDBEHL O=C([O-])c1nn(-c2ccc([N+](=O)[O-])cc2Cl)cc1[O-] ZINC000037291189 173096812 /nfs/dbraw/zinc/09/68/12/173096812.db2.gz PGXUWBCCYOLIBH-UHFFFAOYSA-N -2 3 283.627 1.838 10 5 CDBEHL O=C(Nc1ccc(O)cc1[O-])c1ccc([N+](=O)[O-])c([O-])c1 ZINC001643786264 1167267622 /nfs/dbraw/zinc/26/76/22/1167267622.db2.gz CDUCDJJEUYOZMR-UHFFFAOYSA-N -2 3 290.231 1.964 10 5 CDBEHL COc1nc([N-]C(=O)c2ccc(F)cc2[N+](=O)[O-])n[n-]1 ZINC000135884795 279829059 /nfs/dbraw/zinc/82/90/59/279829059.db2.gz NOBWYXVMSUTXQF-UHFFFAOYSA-N -2 3 281.203 1.113 10 5 CDBEHL O=C([O-])CCC(=O)Nc1ccc([O-])cc1[N+](=O)[O-] ZINC000037796618 173731270 /nfs/dbraw/zinc/73/12/70/173731270.db2.gz CDMFHIRQQLIBHK-UHFFFAOYSA-N -2 3 254.198 1.104 10 5 CDBEHL C[C@@H]1C[C@H](C(=O)[O-])CN(Cc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC000593288424 342784182 /nfs/dbraw/zinc/78/41/82/342784182.db2.gz JSLHJHGOLSXDIX-KOLCDFICSA-N -2 3 294.307 1.843 10 5 CDBEHL O=[N+]([O-])c1ccc([O-])c(-c2n[n-]c(-c3cnccn3)n2)c1 ZINC000034818727 363606902 /nfs/dbraw/zinc/60/69/02/363606902.db2.gz KTZQUBYNSYWVKG-UHFFFAOYSA-N -2 3 284.235 1.543 10 5 CDBEHL O=C(NCc1ncccc1[O-])c1ccc([N+](=O)[O-])c([O-])c1 ZINC000352518487 155244993 /nfs/dbraw/zinc/24/49/93/155244993.db2.gz XIRSKQVFFJXRNT-UHFFFAOYSA-N -2 3 289.247 1.331 10 5 CDBEHL O=C(Nc1n[n-]c(C2CCC2)n1)c1ccc([N+](=O)[O-])[n-]1 ZINC000273561767 192205055 /nfs/dbraw/zinc/20/50/55/192205055.db2.gz FQTSHQRZYKMLAO-UHFFFAOYSA-N -2 3 276.256 1.561 10 5 CDBEHL COc1cc(C(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)on1 ZINC000166080317 533557701 /nfs/dbraw/zinc/55/77/01/533557701.db2.gz HHRVUXQGHWNEJN-UHFFFAOYSA-N -2 3 279.208 1.549 10 5 CDBEHL C[C@H]1CC[C@H](C(=O)[O-])CN1Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000593288087 342784607 /nfs/dbraw/zinc/78/46/07/342784607.db2.gz FXTSAEKEYSUFBQ-UWVGGRQHSA-N -2 3 294.307 1.986 10 5 CDBEHL O=c1nc(C=Cc2cc3n(n2)CCC3)c([N+](=O)[O-])c([O-])[n-]1 ZINC000594696274 342943226 /nfs/dbraw/zinc/94/32/26/342943226.db2.gz NYMLTNCGBOLPPS-ONEGZZNKSA-N -2 3 289.251 1.109 10 5 CDBEHL O=C([O-])CSc1n[n-]c(-c2ccccc2[N+](=O)[O-])n1 ZINC000020159382 171039849 /nfs/dbraw/zinc/03/98/49/171039849.db2.gz WIXASWIEYALKTA-UHFFFAOYSA-N -2 3 280.265 1.557 10 5 CDBEHL O=C([O-])c1nn(-c2ccc(Cl)cc2[N+](=O)[O-])cc1[O-] ZINC000037291197 173096933 /nfs/dbraw/zinc/09/69/33/173096933.db2.gz UHVRYWLDBFVSBB-UHFFFAOYSA-N -2 3 283.627 1.838 10 5 CDBEHL O=C([O-])CSc1nnc(-c2ccc([N+](=O)[O-])o2)[n-]1 ZINC000037368375 173157570 /nfs/dbraw/zinc/15/75/70/173157570.db2.gz WNRIKZPSGJNYPQ-UHFFFAOYSA-N -2 3 270.226 1.150 10 5 CDBEHL O=C([O-])CSc1n[n-]c(-c2ccc([N+](=O)[O-])o2)n1 ZINC000037368375 173157575 /nfs/dbraw/zinc/15/75/75/173157575.db2.gz WNRIKZPSGJNYPQ-UHFFFAOYSA-N -2 3 270.226 1.150 10 5 CDBEHL O=C([O-])CSc1nc(-c2ccc([N+](=O)[O-])o2)n[n-]1 ZINC000037368375 173157577 /nfs/dbraw/zinc/15/75/77/173157577.db2.gz WNRIKZPSGJNYPQ-UHFFFAOYSA-N -2 3 270.226 1.150 10 5 CDBEHL O=C([O-])CN(Cc1cc([O-])ccc1[N+](=O)[O-])CC1CC1 ZINC000593290768 342784837 /nfs/dbraw/zinc/78/48/37/342784837.db2.gz HYLOBTKKUILFGH-UHFFFAOYSA-N -2 3 280.280 1.597 10 5 CDBEHL O=C([O-])[C@@]1([N-]c2c(F)c(F)ccc2[N+](=O)[O-])CCOC1 ZINC000085858333 179190113 /nfs/dbraw/zinc/19/01/13/179190113.db2.gz IORMGKKXKAIHKO-LLVKDONJSA-N -2 3 288.206 1.529 10 5 CDBEHL COc1c(=O)cc2oc3cc([O-])cc([O-])c3c([O-])c-2c1[O-] ZINC000014648900 357146441 /nfs/dbraw/zinc/14/64/41/357146441.db2.gz ZUMVAEAYEXQZRG-UHFFFAOYSA-N -4 3 290.227 1.777 10 5 CDBEHL O=C(N=c1cc2ccccn2[n-]1)c1cccc([O-])c1[N+](=O)[O-] ZINC000553001760 290089396 /nfs/dbraw/zinc/08/93/96/290089396.db2.gz PDWZJDPIKFLCJQ-UHFFFAOYSA-N -2 3 298.258 1.622 10 5 CDBEHL O=C([O-])c1cc2c(=O)c3ccccc3oc2[n-]c1=O ZINC000027645492 358520366 /nfs/dbraw/zinc/52/03/66/358520366.db2.gz BFGJSJOLKIXFCZ-UHFFFAOYSA-N -2 3 257.201 1.333 10 5 CDBEHL O=C([O-])CSc1nc2c(cccc2[N+](=O)[O-])[n-]1 ZINC000089195081 370433902 /nfs/dbraw/zinc/43/39/02/370433902.db2.gz QTOYMAXZJZKRRY-UHFFFAOYSA-N -2 3 253.239 1.648 10 5 CDBEHL O=C([O-])CSc1nc2cccc([N+](=O)[O-])c2[n-]1 ZINC000089195081 370433908 /nfs/dbraw/zinc/43/39/08/370433908.db2.gz QTOYMAXZJZKRRY-UHFFFAOYSA-N -2 3 253.239 1.648 10 5 CDBEHL Cc1[n-]c2n[nH]c(=O)c-2c2c3ccc([O-])cc3oc(=O)c12 ZINC000018201077 282005866 /nfs/dbraw/zinc/00/58/66/282005866.db2.gz XODAXAVUZAJSIZ-UHFFFAOYSA-N -2 3 283.243 1.937 10 5 CDBEHL C[C@H]1CCCN(Cc2cc([O-])ccc2[N+](=O)[O-])[C@H]1C(=O)[O-] ZINC000593289544 342784775 /nfs/dbraw/zinc/78/47/75/342784775.db2.gz XWTFZDPVPQLEKF-TVQRCGJNSA-N -2 3 294.307 1.986 10 5 CDBEHL O=C([O-])CS(=O)(=O)[N-]c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000037464131 173225373 /nfs/dbraw/zinc/22/53/73/173225373.db2.gz HZSNJNURWPHFMF-UHFFFAOYSA-N -2 3 294.672 1.075 10 5 CDBEHL O=C(N=c1cc2ccccn2[n-]1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000561152822 293055272 /nfs/dbraw/zinc/05/52/72/293055272.db2.gz HHMLAADAGQZAOE-UHFFFAOYSA-N -2 3 298.258 1.622 10 5 CDBEHL O=C([N-]c1c([O-])cccc1F)c1n[nH]cc1[N+](=O)[O-] ZINC000611206624 346689006 /nfs/dbraw/zinc/68/90/06/346689006.db2.gz ACPGKVQDXDTMSK-UHFFFAOYSA-N -2 3 266.188 1.415 10 5 CDBEHL COc1nc([N-]C(=O)c2ccc(Cl)cc2[N+](=O)[O-])n[n-]1 ZINC000158182380 237126543 /nfs/dbraw/zinc/12/65/43/237126543.db2.gz CLSMJQRAUHHRFF-UHFFFAOYSA-N -2 3 297.658 1.627 10 5 CDBEHL C[C@H]1CC[C@@H](C(=O)[O-])CN1Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000593288088 342784225 /nfs/dbraw/zinc/78/42/25/342784225.db2.gz FXTSAEKEYSUFBQ-VHSXEESVSA-N -2 3 294.307 1.986 10 5 CDBEHL Cc1nnc([N-]C(=O)c2cc([O-])ccc2[N+](=O)[O-])s1 ZINC000217316612 140163475 /nfs/dbraw/zinc/16/34/75/140163475.db2.gz VGUNKQARELZLFH-UHFFFAOYSA-N -2 3 280.265 1.713 10 5 CDBEHL NN=c1nc[n-]c(Nc2ccc(C(=O)[O-])cc2)c1[N+](=O)[O-] ZINC000040656834 174365597 /nfs/dbraw/zinc/36/55/97/174365597.db2.gz XMDOFABSRRGUPX-UHFFFAOYSA-N -2 3 290.239 1.112 10 5 CDBEHL C[C@H]1CCCN(Cc2cc([O-])ccc2[N+](=O)[O-])[C@@H]1C(=O)[O-] ZINC000593289545 342784734 /nfs/dbraw/zinc/78/47/34/342784734.db2.gz XWTFZDPVPQLEKF-ZANVPECISA-N -2 3 294.307 1.986 10 5 CDBEHL O=C(NCc1ncccc1[O-])c1cc([O-])cc([N+](=O)[O-])c1 ZINC000352518209 155244517 /nfs/dbraw/zinc/24/45/17/155244517.db2.gz VQTYAOZEWAUAIR-UHFFFAOYSA-N -2 3 289.247 1.331 10 5 CDBEHL O=C(NCc1ncccc1[O-])c1cc([O-])ccc1[N+](=O)[O-] ZINC000355434834 157052057 /nfs/dbraw/zinc/05/20/57/157052057.db2.gz LPVNORNBMWCNEC-UHFFFAOYSA-N -2 3 289.247 1.331 10 5 CDBEHL O=[N+]([O-])c1cc(-c2n[n-]c([C@@H]3CCCO3)n2)ccc1[O-] ZINC000072237694 176346461 /nfs/dbraw/zinc/34/64/61/176346461.db2.gz BFJHVHAVWWSASR-JTQLQIEISA-N -2 3 276.252 1.937 10 5 CDBEHL O=[N+]([O-])c1cc(-c2n[n-]c([C@H]3CCCO3)n2)ccc1[O-] ZINC000072237695 176346563 /nfs/dbraw/zinc/34/65/63/176346563.db2.gz BFJHVHAVWWSASR-SNVBAGLBSA-N -2 3 276.252 1.937 10 5 CDBEHL O=c1cc(O)cc2oc3cc([O-])cc([O-])c3c([O-])c1-2 ZINC000014764537 356721802 /nfs/dbraw/zinc/72/18/02/356721802.db2.gz CMBUJUMLPKDEOH-UHFFFAOYSA-N -3 3 260.201 1.769 10 5 CDBEHL O=[N+]([O-])c1cc(Cl)cc(S(=O)(=O)[O-])c1[O-] ZINC000002562562 169809393 /nfs/dbraw/zinc/80/93/93/169809393.db2.gz BBEOLFRJEBVKDW-UHFFFAOYSA-N -2 3 253.619 1.201 10 5 CDBEHL Cc1c([N-]S(=O)(=O)[C@H](C)C(=O)[O-])cccc1[N+](=O)[O-] ZINC000049045911 525873190 /nfs/dbraw/zinc/87/31/90/525873190.db2.gz WMIRQNVYFJWLIK-SSDOTTSWSA-N -2 3 288.281 1.118 10 5 CDBEHL O=C(Nc1c([O-])cccc1F)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000614297911 348064283 /nfs/dbraw/zinc/06/42/83/348064283.db2.gz QKDDRKOXYVHJRQ-UHFFFAOYSA-N -2 3 293.210 1.792 10 5 CDBEHL C[C@@H]1CC[C@H](C(=O)[O-])CN1Cc1cc([O-])ccc1[N+](=O)[O-] ZINC000593288089 342784588 /nfs/dbraw/zinc/78/45/88/342784588.db2.gz FXTSAEKEYSUFBQ-ZJUUUORDSA-N -2 3 294.307 1.986 10 5 CDBEHL CCn1cc([N+](=O)[O-])c(C(=O)[N-]c2c([O-])cccc2F)n1 ZINC000617409335 364307774 /nfs/dbraw/zinc/30/77/74/364307774.db2.gz YMQTYDRHSAUYEP-UHFFFAOYSA-N -2 3 294.242 1.908 10 5 CDBEHL C[C@@H]1C[C@@H](C(=O)[O-])CN(Cc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC000593288425 342784478 /nfs/dbraw/zinc/78/44/78/342784478.db2.gz JSLHJHGOLSXDIX-MWLCHTKSSA-N -2 3 294.307 1.843 10 5 CDBEHL Cc1cc([N+](=O)[O-])ccc1[N-]S(=O)(=O)[C@H](C)C(=O)[O-] ZINC000049048900 525570614 /nfs/dbraw/zinc/57/06/14/525570614.db2.gz JQBIITCQKLZWGY-SSDOTTSWSA-N -2 3 288.281 1.118 10 5 CDBEHL Cc1cc(-n2cc([O-])c(C(=O)[O-])n2)ccc1[N+](=O)[O-] ZINC000043570172 175068000 /nfs/dbraw/zinc/06/80/00/175068000.db2.gz YMEQRBIYZLECHR-UHFFFAOYSA-N -2 3 263.209 1.493 10 5 CDBEHL COc1nc([N-]C(=O)c2ccc([N+](=O)[O-])s2)n[n-]1 ZINC000129543363 278085958 /nfs/dbraw/zinc/08/59/58/278085958.db2.gz KOVZBZFOAZCTSJ-UHFFFAOYSA-N -2 3 269.242 1.035 10 5 CDBEHL O=C(CCP(=O)([O-])[O-])Nc1cccc([N+](=O)[O-])c1 ZINC000584613185 346499319 /nfs/dbraw/zinc/49/93/19/346499319.db2.gz MAEQSWCREMUVTD-UHFFFAOYSA-N -2 3 274.169 1.101 10 5 CDBEHL O=C([O-])c1nn(-c2ccc([N+](=O)[O-])cc2F)cc1[O-] ZINC000043474319 175054178 /nfs/dbraw/zinc/05/41/78/175054178.db2.gz GXDCXYZYTHIWEN-UHFFFAOYSA-N -2 3 267.172 1.323 10 5 CDBEHL CCc1[nH]nc(C(=O)[N-]c2c([O-])cccc2F)c1[N+](=O)[O-] ZINC000618237950 342235091 /nfs/dbraw/zinc/23/50/91/342235091.db2.gz XXVZSMOBSGWQBT-UHFFFAOYSA-N -2 3 294.242 1.977 10 5 CDBEHL CC1(C)[C@H](C(=O)[O-])[C@@H]1C(=O)Nc1ccc([O-])cc1[N+](=O)[O-] ZINC000085411632 179057042 /nfs/dbraw/zinc/05/70/42/179057042.db2.gz WZEPMRDJDRANRR-ZJUUUORDSA-N -2 3 294.263 1.596 10 5 CDBEHL O=c1nc(C=Cc2cc3n(n2)CCC3)c([N+](=O)[O-])c([O-])[n-]1 ZINC000594696273 342943129 /nfs/dbraw/zinc/94/31/29/342943129.db2.gz NYMLTNCGBOLPPS-ARJAWSKDSA-N -2 3 289.251 1.109 10 5 CDBEHL O=C(Nc1cc([N+](=O)[O-])ccc1[O-])c1cc(=O)[n-]cn1 ZINC001466628495 969981426 /nfs/dbraw/zinc/98/14/26/969981426.db2.gz CNOJLOWBRDRSGG-UHFFFAOYSA-N -2 3 276.208 1.048 10 5 CDBEHL CC(C)n1cnc([N-]C(=O)c2cccc([O-])c2[N+](=O)[O-])n1 ZINC000593782988 342833838 /nfs/dbraw/zinc/83/38/38/342833838.db2.gz RPWWGDPGVWRIAM-UHFFFAOYSA-N -2 3 291.267 1.725 10 5 CDBEHL O=C(NCc1ncccc1[O-])c1cccc([N+](=O)[O-])c1[O-] ZINC000436996086 362251570 /nfs/dbraw/zinc/25/15/70/362251570.db2.gz BBNNDIMCYGHRBJ-UHFFFAOYSA-N -2 3 289.247 1.331 10 5 CDBEHL O=C([O-])CSc1n[n-]c(-c2ccc([N+](=O)[O-])cc2F)n1 ZINC000043571947 175069006 /nfs/dbraw/zinc/06/90/06/175069006.db2.gz IIJGJQZYOLNAJY-UHFFFAOYSA-N -2 3 298.255 1.696 10 5 CDBEHL O=C([O-])c1ccc([N-]C(=O)c2ccon2)c([N+](=O)[O-])c1 ZINC000044585572 175211169 /nfs/dbraw/zinc/21/11/69/175211169.db2.gz ICVANLRYYAEELY-UHFFFAOYSA-N -2 3 277.192 1.533 10 5 CDBEHL Cc1cc([N+](=O)[O-])c(-n2cc([O-])c(C(=O)[O-])n2)cc1C ZINC000050439899 525554449 /nfs/dbraw/zinc/55/44/49/525554449.db2.gz NQMIUENPRUEVOM-UHFFFAOYSA-N -2 3 277.236 1.801 10 5 CDBEHL CCc1nnc([N-]C(=O)c2cc([O-])ccc2[N+](=O)[O-])s1 ZINC000227877475 140188710 /nfs/dbraw/zinc/18/87/10/140188710.db2.gz DECQGHGTKASGHK-UHFFFAOYSA-N -2 3 294.292 1.967 10 5 CDBEHL CCS(=O)(=O)[N-]c1cc([N+](=O)[O-])ccc1C(=O)[O-] ZINC000062823943 357457565 /nfs/dbraw/zinc/45/75/65/357457565.db2.gz JBNZSYFRCPGETD-UHFFFAOYSA-N -2 3 274.254 1.055 10 5 CDBEHL O=C([O-])c1n[n-]c2ccc(Br)c([N+](=O)[O-])c21 ZINC000089196844 304216408 /nfs/dbraw/zinc/21/64/08/304216408.db2.gz OEUUOEMNVIKSLG-UHFFFAOYSA-N -2 3 286.041 1.932 10 5 CDBEHL COc1nc([N-]C(=O)c2cc([N+](=O)[O-])c(C)s2)n[n-]1 ZINC000179372773 148109945 /nfs/dbraw/zinc/10/99/45/148109945.db2.gz XVHRVNBRCFXKHG-UHFFFAOYSA-N -2 3 283.269 1.344 10 5 CDBEHL COc1nc([N-]C(=O)c2c(Cl)cccc2[N+](=O)[O-])n[n-]1 ZINC000158909516 390943002 /nfs/dbraw/zinc/94/30/02/390943002.db2.gz ZOKWUKDMEVOPKI-UHFFFAOYSA-N -2 3 297.658 1.627 10 5 CDBEHL CC1(C)[C@H](C(=O)[O-])[C@H]1C(=O)Nc1ccc([O-])cc1[N+](=O)[O-] ZINC000085411630 179056920 /nfs/dbraw/zinc/05/69/20/179056920.db2.gz WZEPMRDJDRANRR-UWVGGRQHSA-N -2 3 294.263 1.596 10 5 CDBEHL CCS(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1C(=O)[O-] ZINC000547889920 359186161 /nfs/dbraw/zinc/18/61/61/359186161.db2.gz LFTHTGQJCYSOOS-UHFFFAOYSA-N -2 3 274.254 1.055 10 5 CDBEHL CCc1cc(=NC(=O)c2cccc([N+](=O)[O-])c2[O-])[n-]o1 ZINC000610880066 346480203 /nfs/dbraw/zinc/48/02/03/346480203.db2.gz SBBVGYGAOPQLMT-UHFFFAOYSA-N -2 3 277.236 1.525 10 5 CDBEHL Cc1nsc([N-]C(=O)c2cc([O-])ccc2[N+](=O)[O-])n1 ZINC000217316626 140164096 /nfs/dbraw/zinc/16/40/96/140164096.db2.gz YAKNKWKFCVYIHL-UHFFFAOYSA-N -2 3 280.265 1.713 10 5 CDBEHL O=C([O-])[C@]1([N-]c2c(F)c(F)ccc2[N+](=O)[O-])CCOC1 ZINC000085858356 179189766 /nfs/dbraw/zinc/18/97/66/179189766.db2.gz IORMGKKXKAIHKO-NSHDSACASA-N -2 3 288.206 1.529 10 5 CDBEHL CCc1cc(=NC(=O)c2ccc([N+](=O)[O-])cc2[O-])[n-]o1 ZINC000613971634 347954621 /nfs/dbraw/zinc/95/46/21/347954621.db2.gz ILXOXCALHDLAFH-UHFFFAOYSA-N -2 3 277.236 1.525 10 5 CDBEHL O=C([O-])c1nn(-c2ccc(F)cc2[N+](=O)[O-])cc1[O-] ZINC000037291185 173096854 /nfs/dbraw/zinc/09/68/54/173096854.db2.gz NNSKILCFNUTKJE-UHFFFAOYSA-N -2 3 267.172 1.323 10 5 CDBEHL Cc1ccc(-n2cc([O-])c(C(=O)[O-])n2)c([N+](=O)[O-])c1 ZINC000037291200 173097002 /nfs/dbraw/zinc/09/70/02/173097002.db2.gz HWDCHFHZMJDNOM-UHFFFAOYSA-N -2 3 263.209 1.493 10 5 CDBEHL O=C([O-])c1ccc2nc3ccc([O-])cc3c(=O)n2c1 ZINC000027856080 358597153 /nfs/dbraw/zinc/59/71/53/358597153.db2.gz XGVHFMCIAPRAIT-UHFFFAOYSA-N -2 3 256.217 1.252 10 5 CDBEHL Cc1cccc([N+](=O)[O-])c1-n1cc([O-])c(C(=O)[O-])n1 ZINC000037291199 173096637 /nfs/dbraw/zinc/09/66/37/173096637.db2.gz AQMBCECXLSLBKX-UHFFFAOYSA-N -2 3 263.209 1.493 10 5 CDBEHL COc1nc([N-]C(=O)c2ccc([N+](=O)[O-])cc2F)n[n-]1 ZINC000158208795 237127948 /nfs/dbraw/zinc/12/79/48/237127948.db2.gz DFGLZIRSJHXLTE-UHFFFAOYSA-N -2 3 281.203 1.113 10 5 CDBEHL C[C@H]1C[C@@H](C(=O)[O-])CN(Cc2cc([O-])ccc2[N+](=O)[O-])C1 ZINC000593288423 342784215 /nfs/dbraw/zinc/78/42/15/342784215.db2.gz JSLHJHGOLSXDIX-GXSJLCMTSA-N -2 3 294.307 1.843 10 5 CDBEHL CCc1nnc([N-]C(=O)c2cccc([O-])c2[N+](=O)[O-])s1 ZINC000343166440 152056667 /nfs/dbraw/zinc/05/66/67/152056667.db2.gz QZQVSIZKNOSPAT-UHFFFAOYSA-N -2 3 294.292 1.967 10 5 CDBEHL Cn1cc([N+](=O)[O-])c(C(=O)[N-]c2c([O-])cccc2F)n1 ZINC000611238719 346707459 /nfs/dbraw/zinc/70/74/59/346707459.db2.gz KKWMAEBZVYKPNL-UHFFFAOYSA-N -2 3 280.215 1.425 10 5 CDBEHL Cc1cc([N+](=O)[O-])ccc1-n1cc([O-])c(C(=O)[O-])n1 ZINC000037291190 173096899 /nfs/dbraw/zinc/09/68/99/173096899.db2.gz VNRLERADVLEUFQ-UHFFFAOYSA-N -2 3 263.209 1.493 10 5 CDBEHL O=C(NCc1ncccc1[O-])c1cc([N+](=O)[O-])ccc1[O-] ZINC000437005050 362253774 /nfs/dbraw/zinc/25/37/74/362253774.db2.gz VASOCVYVIHRKED-UHFFFAOYSA-N -2 3 289.247 1.331 10 5 CDBEHL Cc1cc([N-]S(=O)(=O)[C@H](C)C(=O)[O-])ccc1[N+](=O)[O-] ZINC000043570153 175067812 /nfs/dbraw/zinc/06/78/12/175067812.db2.gz MABVNYBTKCRASA-SSDOTTSWSA-N -2 3 288.281 1.118 10 5 CDBEHL CC1(C)[C@@H](C(=O)[O-])[C@@H]1C(=O)Nc1ccc([O-])cc1[N+](=O)[O-] ZINC000085411628 179057236 /nfs/dbraw/zinc/05/72/36/179057236.db2.gz WZEPMRDJDRANRR-NXEZZACHSA-N -2 3 294.263 1.596 10 5 CDBEHL O=c1nc(C=CC=Cc2ccccc2)c([N+](=O)[O-])c([O-])[n-]1 ZINC000030843435 375679524 /nfs/dbraw/zinc/67/95/24/375679524.db2.gz WPCJKXZPNGDSQL-XEQVNJCQSA-N -2 3 285.259 1.698 10 5 CDBEHL CCc1[n-][nH]c(=NC(=O)c2cc([O-])ccc2[N+](=O)[O-])c1C ZINC000353343426 523657823 /nfs/dbraw/zinc/65/78/23/523657823.db2.gz DLJYGXRYKOFYLU-UHFFFAOYSA-N -2 3 290.279 1.569 10 5 CDBEHL CC1(C)[C@H](C(=O)Nc2ccc([O-])cc2[N+](=O)[O-])[C@@H]1C(=O)[O-] ZINC000085411626 179057232 /nfs/dbraw/zinc/05/72/32/179057232.db2.gz WZEPMRDJDRANRR-VHSXEESVSA-N -2 3 294.263 1.596 10 5 CDBEHL O=C(CCCP(=O)([O-])[O-])Nc1cccc([N+](=O)[O-])c1 ZINC000584613176 346499366 /nfs/dbraw/zinc/49/93/66/346499366.db2.gz KXGFHGBSBAYBLQ-UHFFFAOYSA-N -2 3 288.196 1.491 10 5 CDBEHL C[C@@H]1CCCN(Cc2cc([O-])ccc2[N+](=O)[O-])[C@@H]1C(=O)[O-] ZINC000593289543 342784694 /nfs/dbraw/zinc/78/46/94/342784694.db2.gz XWTFZDPVPQLEKF-RNCFNFMXSA-N -2 3 294.307 1.986 10 5 CDBEHL O=C([O-])CCCS(=O)(=O)[N-]c1cccc([N+](=O)[O-])c1 ZINC000020373639 171169657 /nfs/dbraw/zinc/16/96/57/171169657.db2.gz ZQAUNILOXNJTOK-UHFFFAOYSA-N -2 3 288.281 1.201 10 5 CDBEHL Cc1cc([N-]S(=O)(=O)[C@@H](C)C(=O)[O-])ccc1[N+](=O)[O-] ZINC000043570152 175068211 /nfs/dbraw/zinc/06/82/11/175068211.db2.gz MABVNYBTKCRASA-ZETCQYMHSA-N -2 3 288.281 1.118 10 5 CDBEHL O=C([N-]c1nncs1)c1cc([O-])ccc1[N+](=O)[O-] ZINC000236563774 140240942 /nfs/dbraw/zinc/24/09/42/140240942.db2.gz WIHFZPZDOQFOPZ-UHFFFAOYSA-N -2 3 266.238 1.404 10 5 CDBEHL O=C(NCc1ncccc1[O-])c1ccc([O-])c([N+](=O)[O-])c1 ZINC000437000624 362251545 /nfs/dbraw/zinc/25/15/45/362251545.db2.gz NCSAGHNGCXILBT-UHFFFAOYSA-N -2 3 289.247 1.331 10 5 CDBEHL Cc1nc(C(=O)[N-]c2ccc([N+](=O)[O-])cc2C(=O)[O-])no1 ZINC000071382300 176146267 /nfs/dbraw/zinc/14/62/67/176146267.db2.gz XZOYVLUOZOPYCY-UHFFFAOYSA-N -2 3 292.207 1.237 10 5 CDBEHL C/C(C(=O)[O-])=C(\C)C(=O)Nc1ccc([O-])cc1[N+](=O)[O-] ZINC000071165191 176047817 /nfs/dbraw/zinc/04/78/17/176047817.db2.gz KFNCJOFAKMJVSM-SREVYHEPSA-N -2 3 280.236 1.660 10 5 CDBEHL