smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cc(Cl)cc(Cl)c1N1CCCCC1 ZINC000045958956 1120779604 /nfs/dbraw/zinc/77/96/04/1120779604.db2.gz VHVMAIJIERHRLH-UHFFFAOYSA-N 0 0 275.135 3.892 40 5 CHBBRN O=[N+]([O-])c1cccc(Cl)c1N1CCc2ccccc21 ZINC000252478497 1121482470 /nfs/dbraw/zinc/48/24/70/1121482470.db2.gz AOBRNHKZQLQCQU-UHFFFAOYSA-N 0 0 274.707 3.942 40 5 CHBBRN CC(C)c1ccc([C@@H](O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000226291438 1123216070 /nfs/dbraw/zinc/21/60/70/1123216070.db2.gz FGVUQYLUPPYTQI-MRXNPFEDSA-N 0 0 271.316 3.800 40 5 CHBBRN CCc1cc([N+](=O)[O-])ccc1N1[C@H](C)CCC[C@@H]1C ZINC000226315550 136387110 /nfs/dbraw/zinc/38/71/10/136387110.db2.gz RJPGNOPPNMMATQ-TXEJJXNPSA-N 0 0 262.353 3.925 40 5 CHBBRN CC(C)c1nc(Cl)cc(Nc2ccc([N+](=O)[O-])cc2)n1 ZINC000329026921 202157060 /nfs/dbraw/zinc/15/70/60/202157060.db2.gz PPLZPNFZAYNUJD-UHFFFAOYSA-N 0 0 292.726 3.905 40 5 CHBBRN CSc1cc2c(cc1[N+](=O)[O-])C(=O)c1ccccc1-2 ZINC000001701576 169745136 /nfs/dbraw/zinc/74/51/36/169745136.db2.gz ICUKYFFDTZKTLQ-UHFFFAOYSA-N 0 0 271.297 3.528 40 5 CHBBRN O=[N+]([O-])c1c(F)cccc1Nc1cccc(F)c1 ZINC000004933956 170042042 /nfs/dbraw/zinc/04/20/42/170042042.db2.gz DGBKEXCCMPDNNQ-UHFFFAOYSA-N 0 0 250.204 3.617 40 5 CHBBRN O=[N+]([O-])c1cc(F)cc(F)c1Nc1ccc(F)cc1 ZINC000004933952 170042378 /nfs/dbraw/zinc/04/23/78/170042378.db2.gz FAIJAOADJSWLOS-UHFFFAOYSA-N 0 0 268.194 3.756 40 5 CHBBRN CC1(C)[C@H]2C[C@@H]1CC[C@H]2OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004946014 170044213 /nfs/dbraw/zinc/04/42/13/170044213.db2.gz SUZVZTQTTFHLJQ-FPMFFAJLSA-N 0 0 289.331 3.576 40 5 CHBBRN O=[N+]([O-])c1ccc2oc(-c3ccccc3F)nc2c1 ZINC000006222525 170183717 /nfs/dbraw/zinc/18/37/17/170183717.db2.gz YWQLZHAYPYQWKE-UHFFFAOYSA-N 0 0 258.208 3.542 40 5 CHBBRN O=[N+]([O-])c1ccccc1Cn1ccc2ccccc21 ZINC000007099472 170267190 /nfs/dbraw/zinc/26/71/90/170267190.db2.gz FVCXYANUKVMMDT-UHFFFAOYSA-N 0 0 252.273 3.598 40 5 CHBBRN CC(=O)c1ccc(NCCc2cccs2)c([N+](=O)[O-])c1 ZINC000007981841 170311441 /nfs/dbraw/zinc/31/14/41/170311441.db2.gz NWWPIVNMNKKNQE-UHFFFAOYSA-N 0 0 290.344 3.514 40 5 CHBBRN CC/C(=C\c1cccc([N+](=O)[O-])c1)c1ccncc1 ZINC000008581545 170341755 /nfs/dbraw/zinc/34/17/55/170341755.db2.gz DSZPOTNQNUSBCM-JLHYYAGUSA-N 0 0 254.289 3.940 40 5 CHBBRN O=c1[nH]cnc2nc3c4ccccc4c4ccccc4c3nc21 ZINC000010040184 170396181 /nfs/dbraw/zinc/39/61/81/170396181.db2.gz OFMRBACNFSNKCU-UHFFFAOYSA-N 0 0 298.305 3.585 40 5 CHBBRN COC(=O)c1ccc(-c2cc(Cl)c(C)cc2[N+](=O)[O-])o1 ZINC000040541584 174322597 /nfs/dbraw/zinc/32/25/97/174322597.db2.gz DXLATALJSGDZLE-UHFFFAOYSA-N 0 0 295.678 3.603 40 5 CHBBRN CCOc1cccc(-c2nc3cc([N+](=O)[O-])ccc3o2)c1 ZINC000059453087 175632595 /nfs/dbraw/zinc/63/25/95/175632595.db2.gz SDJFLTFRXXQGPE-UHFFFAOYSA-N 0 0 284.271 3.802 40 5 CHBBRN CCc1cc([N+](=O)[O-])cc2nc(Cc3ccccc3)oc21 ZINC000073642642 176481652 /nfs/dbraw/zinc/48/16/52/176481652.db2.gz OMBCAQIGZBAFCB-UHFFFAOYSA-N 0 0 282.299 3.889 40 5 CHBBRN O=C1Nc2c(cccc2[N+](=O)[O-])Oc2ccc(Cl)cc21 ZINC000077285778 177248819 /nfs/dbraw/zinc/24/88/19/177248819.db2.gz CTLPQSSEVPCYGC-UHFFFAOYSA-N 0 0 290.662 3.606 40 5 in-vitro CHBBRN Cc1c2ccccc2c([C@H]([NH3+])CC(=O)[O-])c2ccccc12 ZINC000044215996 333207872 /nfs/dbraw/zinc/20/78/72/333207872.db2.gz FICBVUPAVKOMSL-MRXNPFEDSA-N 0 0 279.339 3.776 40 5 CHBBRN NNCc1c2ccccc2c(Cl)c2ccccc21 ZINC000090613272 333208302 /nfs/dbraw/zinc/20/83/02/333208302.db2.gz AZRUCDZLMVIIGC-UHFFFAOYSA-N 0 0 256.736 3.610 40 5 CHBBRN CC(C)Oc1ccc(CNc2ccc([N+](=O)[O-])cc2)cc1 ZINC000035018428 566842478 /nfs/dbraw/zinc/84/24/78/566842478.db2.gz URMUALHBWYIXES-UHFFFAOYSA-N 0 0 286.331 3.994 40 5 CHBBRN O=[N+]([O-])c1ccc(-c2cc(-c3cccs3)no2)cc1 ZINC000001446616 566963579 /nfs/dbraw/zinc/96/35/79/566963579.db2.gz JIRDVSYGAZUYKT-UHFFFAOYSA-N 0 0 272.285 3.978 40 5 CHBBRN O=[N+]([O-])c1ccc2[nH]c(Cc3ccc(Cl)cc3)nc2c1 ZINC000057352411 567156555 /nfs/dbraw/zinc/15/65/55/567156555.db2.gz QQJUPMSDZXGWGQ-UHFFFAOYSA-N 0 0 287.706 3.715 40 5 CHBBRN Cc1cc(C)c([N+](=O)[O-])c(-c2cc3ccccc3oc2=O)c1 ZINC000216937461 567157662 /nfs/dbraw/zinc/15/76/62/567157662.db2.gz RFXSBCJGYHUTEE-UHFFFAOYSA-N 0 0 295.294 3.985 40 5 CHBBRN COC(=O)c1cc2ccc3ccccc3c2cc1OC ZINC000001569664 567838093 /nfs/dbraw/zinc/83/80/93/567838093.db2.gz CKPGGOFQVAPNFB-UHFFFAOYSA-N 0 0 266.296 3.788 40 5 CHBBRN O=[N+]([O-])c1ccc(F)c(NC(=S)Nc2ccccc2)c1 ZINC000000485290 567938269 /nfs/dbraw/zinc/93/82/69/567938269.db2.gz BBTXLLQETQFMKH-UHFFFAOYSA-N 0 0 291.307 3.543 40 5 CHBBRN O=[N+]([O-])c1cccc([C@H]2Nc3ccccc3S2)c1 ZINC000000797355 570308884 /nfs/dbraw/zinc/30/88/84/570308884.db2.gz QHPVFNQHUFOWSH-ZDUSSCGKSA-N 0 0 258.302 3.811 40 5 CHBBRN Cc1ccc(C)c([C@H](O)c2ccc([N+](=O)[O-])c(C)c2)c1 ZINC000226293035 1123235950 /nfs/dbraw/zinc/23/59/50/1123235950.db2.gz YRIOZKWLQMXCKN-MRXNPFEDSA-N 0 0 271.316 3.602 40 5 CHBBRN C[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2Br)C1 ZINC000226316740 136387146 /nfs/dbraw/zinc/38/71/46/136387146.db2.gz ZVTNZKZGWFWTDR-SECBINFHSA-N 0 0 299.168 3.594 40 5 CHBBRN COc1ccc2c(c1)CC[C@H](c1ccc([N+](=O)[O-])cc1)C2=O ZINC000169800205 188665474 /nfs/dbraw/zinc/66/54/74/188665474.db2.gz VXDHRMCXMTZEMM-OAHLLOKOSA-N 0 0 297.310 3.516 40 5 CHBBRN C[C@@H](O)c1nc2cc([N+](=O)[O-])ccc2n1C1CCCCC1 ZINC000001456415 169706665 /nfs/dbraw/zinc/70/66/65/169706665.db2.gz XQGHKFQIWCDTDN-SNVBAGLBSA-N 0 0 289.335 3.503 40 5 CHBBRN O=[N+]([O-])c1cc(F)ccc1Nc1cccc(F)c1 ZINC000004933953 170042240 /nfs/dbraw/zinc/04/22/40/170042240.db2.gz GBPRQZYYXVDFTE-UHFFFAOYSA-N 0 0 250.204 3.617 40 5 CHBBRN O=C(O[C@@H]1CCC[C@@H]2CCC[C@@H]21)c1ccc([N+](=O)[O-])cc1 ZINC000004990568 170050777 /nfs/dbraw/zinc/05/07/77/170050777.db2.gz XHIJFYCTVFKXLY-TUKIKUTGSA-N 0 0 289.331 3.720 40 5 CHBBRN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000005093860 170065748 /nfs/dbraw/zinc/06/57/48/170065748.db2.gz XHMOJOKMAVMPLK-NGZCFLSTSA-N 0 0 294.738 3.623 40 5 CHBBRN CC[C@@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1 ZINC000007792436 170303221 /nfs/dbraw/zinc/30/32/21/170303221.db2.gz GOCNOSNDGZVGAP-MRXNPFEDSA-N 0 0 298.342 3.784 40 5 CHBBRN O=[N+]([O-])c1cc(C(F)(F)F)cnc1NCc1ccccc1 ZINC000039956556 174178954 /nfs/dbraw/zinc/17/89/54/174178954.db2.gz CXFHUNPDIUBFDQ-UHFFFAOYSA-N 0 0 297.236 3.621 40 5 CHBBRN CCCCOc1cccc2nc3ccccc3nc21 ZINC000076495154 177028855 /nfs/dbraw/zinc/02/88/55/177028855.db2.gz GGMSKBLWZXTVQL-UHFFFAOYSA-N 0 0 252.317 3.962 40 5 CHBBRN CCOc1cccc2nc3cc(CC)ccc3nc21 ZINC000076495059 177029212 /nfs/dbraw/zinc/02/92/12/177029212.db2.gz UTFXCNCATUPZAD-UHFFFAOYSA-N 0 0 252.317 3.744 40 5 CHBBRN CCOC(=O)c1cc2ncccc2c2ccccc12 ZINC000001611748 567046292 /nfs/dbraw/zinc/04/62/92/567046292.db2.gz KKIFEZVSOLDWFH-UHFFFAOYSA-N 0 0 251.285 3.565 40 5 CHBBRN O=[N+]([O-])c1ccc(N2N=NC[C@@H]2c2ccccc2)cc1 ZINC000017311023 567047304 /nfs/dbraw/zinc/04/73/04/567047304.db2.gz PUWUPGKGBRTMOT-CQSZACIVSA-N 0 0 268.276 3.523 40 5 CHBBRN O=[N+]([O-])c1cnc2cc(C(F)(F)F)ccc2c1Cl ZINC000095221098 567129172 /nfs/dbraw/zinc/12/91/72/567129172.db2.gz FBXDITKJZYEHCP-UHFFFAOYSA-N 0 0 276.601 3.815 40 5 CHBBRN CCc1ccc(CC(=O)Nc2cc([N+](=O)[O-])ccc2C)cc1 ZINC000131108475 567145590 /nfs/dbraw/zinc/14/55/90/567145590.db2.gz CXOCWJVWPRIIQF-UHFFFAOYSA-N 0 0 298.342 3.647 40 5 CHBBRN Cc1ccc2oc(Cc3ccc([N+](=O)[O-])cc3)nc2c1 ZINC000039126758 567196894 /nfs/dbraw/zinc/19/68/94/567196894.db2.gz ARXCMCZGBZJOPM-UHFFFAOYSA-N 0 0 268.272 3.635 40 5 CHBBRN O=[N+]([O-])c1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1 ZINC000001597101 567839027 /nfs/dbraw/zinc/83/90/27/567839027.db2.gz DFCMFIKQNUYHQA-UHFFFAOYSA-N 0 0 294.650 3.949 40 5 CHBBRN C[C@H]1CCc2cc([N+](=O)[O-])ccc2N1Cc1ccccc1 ZINC000044137699 567910982 /nfs/dbraw/zinc/91/09/82/567910982.db2.gz IACLOMHQZNQIIJ-ZDUSSCGKSA-N 0 0 282.343 3.936 40 5 CHBBRN O=[N+]([O-])c1ccc([C@@H]2Nc3ccccc3[C@@H]3OCC[C@@H]32)cc1 ZINC000007098248 567928095 /nfs/dbraw/zinc/92/80/95/567928095.db2.gz DCYCWGRAMMIOGJ-PVAVHDDUSA-N 0 0 296.326 3.839 40 5 CHBBRN O=c1[nH]c2cc(Cl)ccc2c2c(Cl)cccc12 ZINC000016951165 567934354 /nfs/dbraw/zinc/93/43/54/567934354.db2.gz DMNMWWJCFOGBHX-UHFFFAOYSA-N 0 0 264.111 3.988 40 5 CHBBRN O=[N+]([O-])c1ccc2sc3ccc([N+](=O)[O-])cc3c2c1 ZINC000002173299 570374914 /nfs/dbraw/zinc/37/49/14/570374914.db2.gz VMQHOWOVMXIROE-UHFFFAOYSA-N 0 0 274.257 3.871 40 5 CHBBRN O=C(Cc1ccccc1)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000026896933 1125591784 /nfs/dbraw/zinc/59/17/84/1125591784.db2.gz DPGQSDVRALKTNJ-UHFFFAOYSA-N 0 0 275.691 3.674 40 5 CHBBRN Cc1cc([N+](=O)[O-])cc(Cl)c1NC1CCCC1 ZINC000226755693 1119319886 /nfs/dbraw/zinc/31/98/86/1119319886.db2.gz OZJLUMWPBVNYMX-UHFFFAOYSA-N 0 0 254.717 3.911 40 5 CHBBRN CCc1cc([N+](=O)[O-])cc(Cl)c1Br ZINC000226315074 1120019543 /nfs/dbraw/zinc/01/95/43/1120019543.db2.gz BSHLTQVYBOMNBX-UHFFFAOYSA-N 0 0 264.506 3.573 40 5 CHBBRN CCc1cc([N+](=O)[O-])cc(Br)c1N1CCCC1 ZINC000226315360 1120019858 /nfs/dbraw/zinc/01/98/58/1120019858.db2.gz AJXYQTDEWBSDQJ-UHFFFAOYSA-N 0 0 299.168 3.520 40 5 CHBBRN COc1ccc([C@@H]2C[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001556161 1125428019 /nfs/dbraw/zinc/42/80/19/1125428019.db2.gz GFAZKGFWSGMOHY-CVEARBPZSA-N 0 0 269.300 3.875 40 5 CHBBRN Cc1cc(NC(=S)NC2CCCCC2)ccc1[N+](=O)[O-] ZINC000408548949 230406733 /nfs/dbraw/zinc/40/67/33/230406733.db2.gz OAEACGSAKXGJBX-UHFFFAOYSA-N 0 0 293.392 3.522 40 5 CHBBRN Cc1nc(Cl)cc(Nc2cc(Cl)ccc2[N+](=O)[O-])n1 ZINC000329019388 202153229 /nfs/dbraw/zinc/15/32/29/202153229.db2.gz NWSYDCKPHABPKW-UHFFFAOYSA-N 0 0 299.117 3.744 40 5 CHBBRN O=[N+]([O-])c1cccc([C@@H](O)c2cccc3ccccc32)c1 ZINC000226294196 256785140 /nfs/dbraw/zinc/78/51/40/256785140.db2.gz YCESYDZRLGIGKH-QGZVFWFLSA-N 0 0 279.295 3.830 40 5 CHBBRN O=[N+]([O-])/C=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000059426445 256796146 /nfs/dbraw/zinc/79/61/46/256796146.db2.gz MOXPITYGBQOQCI-AATRIKPKSA-N 0 0 294.650 3.756 40 5 CHBBRN O=C(O[C@H]1C=CCCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000001711972 169747861 /nfs/dbraw/zinc/74/78/61/169747861.db2.gz XDRNSOJKKJUDTM-AWEZNQCLSA-N 0 0 275.304 3.641 40 5 CHBBRN Cc1ccc(SC(=O)Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000001711645 169748045 /nfs/dbraw/zinc/74/80/45/169748045.db2.gz UFRUKQSJEMGSFL-UHFFFAOYSA-N 0 0 287.340 3.765 40 5 CHBBRN Cc1ccccc1[C@@H](OCC[N+](C)(C)[O-])c1ccccc1 ZINC000002011571 169767316 /nfs/dbraw/zinc/76/73/16/169767316.db2.gz XMSSICJSZNPVFX-SFHVURJKSA-N 0 0 285.387 3.675 40 5 in-vitro CHBBRN CCNC(=O)OCCc1c2ccccc2nc2ccccc21 ZINC000005011421 170055028 /nfs/dbraw/zinc/05/50/28/170055028.db2.gz KSKLOHKHPKCQGV-UHFFFAOYSA-N 0 0 294.354 3.677 40 5 CHBBRN Cc1ccc(C(=O)NC2CCCCCCC2)cc1[N+](=O)[O-] ZINC000005747202 170136385 /nfs/dbraw/zinc/13/63/85/170136385.db2.gz LTTIHFMNWOFBCG-UHFFFAOYSA-N 0 0 290.363 3.746 40 5 CHBBRN O=C(COc1ccc(Cl)cc1)c1cccc([N+](=O)[O-])c1 ZINC000007610236 170293621 /nfs/dbraw/zinc/29/36/21/170293621.db2.gz XZWMTAFELIDGSN-UHFFFAOYSA-N 0 0 291.690 3.510 40 5 CHBBRN Nc1ccc2c(c1)[nH]c(=O)c1cc(Cl)c(Cl)cc21 ZINC000008627716 170343375 /nfs/dbraw/zinc/34/33/75/170343375.db2.gz LPGNNYZEXWMACW-UHFFFAOYSA-N 0 0 279.126 3.570 40 5 CHBBRN Cn1c2ccccc2nc1SCc1ccc([N+](=O)[O-])cc1 ZINC000008808195 170356573 /nfs/dbraw/zinc/35/65/73/170356573.db2.gz FPGDBITYKAHUQF-UHFFFAOYSA-N 0 0 299.355 3.774 40 5 CHBBRN CCOC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000014283197 170630583 /nfs/dbraw/zinc/63/05/83/170630583.db2.gz PDHRJYUHPGPWSJ-UHFFFAOYSA-N 0 0 295.678 3.685 40 5 CHBBRN Cc1cnc(NCc2cccc(Cl)c2)c([N+](=O)[O-])c1 ZINC000039956642 174179209 /nfs/dbraw/zinc/17/92/09/174179209.db2.gz XXTYLDRLHNWBIA-UHFFFAOYSA-N 0 0 277.711 3.564 40 5 CHBBRN Nc1cc(NC2CCCCC2)c([N+](=O)[O-])cc1Cl ZINC000045891193 175385767 /nfs/dbraw/zinc/38/57/67/175385767.db2.gz LTRVHHHFLBGPDD-UHFFFAOYSA-N 0 0 269.732 3.575 40 5 CHBBRN O=[N+]([O-])c1ccc(Oc2ccnc3ccccc32)cc1 ZINC000072242836 176349237 /nfs/dbraw/zinc/34/92/37/176349237.db2.gz IWWIQCUPYAGPQT-UHFFFAOYSA-N 0 0 266.256 3.935 40 5 CHBBRN CCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2)c2ccccc21 ZINC000409114350 261140097 /nfs/dbraw/zinc/14/00/97/261140097.db2.gz JGHWGZMHHZCEOS-PTNGSMBKSA-N 0 0 294.310 3.502 40 5 CHBBRN Cc1c2ccccc2c([C@@H]([NH3+])CC(=O)[O-])c2ccccc12 ZINC000044215999 333207807 /nfs/dbraw/zinc/20/78/07/333207807.db2.gz FICBVUPAVKOMSL-INIZCTEOSA-N 0 0 279.339 3.776 40 5 CHBBRN O=[N+]([O-])c1ccc(Cl)cc1-c1nc2ccccc2[nH]1 ZINC000013285081 566943807 /nfs/dbraw/zinc/94/38/07/566943807.db2.gz RXTKSFISKHTFHI-UHFFFAOYSA-N 0 0 273.679 3.792 40 5 CHBBRN C[C@H]1C[C@H](C)CN(c2c(Cl)cccc2[N+](=O)[O-])C1 ZINC000216767072 567155476 /nfs/dbraw/zinc/15/54/76/567155476.db2.gz ZYXYEMCNDFVPIG-UWVGGRQHSA-N 0 0 268.744 3.731 40 5 CHBBRN Cc1ccc(NC(=O)c2ccc(F)cc2C)cc1[N+](=O)[O-] ZINC000157712485 567861480 /nfs/dbraw/zinc/86/14/80/567861480.db2.gz XRDZUMCUVPGTHS-UHFFFAOYSA-N 0 0 288.278 3.603 40 5 CHBBRN Cc1ccc2c(c1)-c1cccc([N+](=O)[O-])c1C[C@@H]2C#N ZINC000000133206 567923424 /nfs/dbraw/zinc/92/34/24/567923424.db2.gz LTHOJKQKLLBZSZ-LLVKDONJSA-N 0 0 264.284 3.734 40 5 CHBBRN O=Cc1cc([N+](=O)[O-])ccc1OCc1cccc(Cl)c1 ZINC000000566821 567943193 /nfs/dbraw/zinc/94/31/93/567943193.db2.gz OENDCHAHRBHCQO-UHFFFAOYSA-N 0 0 291.690 3.640 40 5 CHBBRN C[C@@H]1CCCCN1c1ccc([N+](=O)[O-])cc1Cl ZINC000045885783 1120774020 /nfs/dbraw/zinc/77/40/20/1120774020.db2.gz GJWNFYLSGIHTKO-SECBINFHSA-N 0 0 254.717 3.627 40 5 CHBBRN Cc1ccc(C(=O)c2cccc([N+](=O)[O-])c2C)cc1C ZINC000226291641 1123216439 /nfs/dbraw/zinc/21/64/39/1123216439.db2.gz MTRKGUSUJRUKRR-UHFFFAOYSA-N 0 0 269.300 3.751 40 5 CHBBRN CCc1ccc([C@H](O)c2ccc([N+](=O)[O-])c(C)c2)cc1 ZINC000226293134 1123266713 /nfs/dbraw/zinc/26/67/13/1123266713.db2.gz JCICJUGBVBEFGA-INIZCTEOSA-N 0 0 271.316 3.547 40 5 CHBBRN Cc1ccccc1NC(=O)c1coc2ccc([N+](=O)[O-])cc12 ZINC000408968245 230410715 /nfs/dbraw/zinc/41/07/15/230410715.db2.gz XOORAVWVEFPVBA-UHFFFAOYSA-N 0 0 296.282 3.902 40 5 CHBBRN CCc1cc([N+](=O)[O-])ccc1N1[C@@H](C)CCC[C@@H]1C ZINC000226315542 136387040 /nfs/dbraw/zinc/38/70/40/136387040.db2.gz RJPGNOPPNMMATQ-RYUDHWBXSA-N 0 0 262.353 3.925 40 5 CHBBRN CO[C@]1(C)C(=O)Oc2c1c1ccccc1c1ccccc21 ZINC000001721770 169750572 /nfs/dbraw/zinc/75/05/72/169750572.db2.gz ZPUDKAYDGWDKAC-SFHVURJKSA-N 0 0 278.307 3.774 40 5 CHBBRN O=[N+]([O-])c1ccc(Nc2nc3ccccc3s2)cc1 ZINC000003850812 169916969 /nfs/dbraw/zinc/91/69/69/169916969.db2.gz ZFVXGNGPIXWVEL-UHFFFAOYSA-N 0 0 271.301 3.948 40 5 aggregator,in-vitro CHBBRN Cc1cc([N+](=O)[O-])ccc1NC(=S)Nc1ccccc1 ZINC000005336876 170087005 /nfs/dbraw/zinc/08/70/05/170087005.db2.gz ODDCKKSCVCGMFP-UHFFFAOYSA-N 0 0 287.344 3.712 40 5 CHBBRN O=Cc1ccc(-c2cc([N+](=O)[O-])c(Cl)cc2Cl)o1 ZINC000005769704 170138897 /nfs/dbraw/zinc/13/88/97/170138897.db2.gz VBNOYOAMZHVITJ-UHFFFAOYSA-N 0 0 286.070 3.974 40 5 CHBBRN Cc1cccc(C(=O)Nc2c(C)c(C)ccc2[N+](=O)[O-])c1 ZINC000006034557 170170238 /nfs/dbraw/zinc/17/02/38/170170238.db2.gz YDNVPKZFQQGICJ-UHFFFAOYSA-N 0 0 284.315 3.772 40 5 CHBBRN Cc1c(C=O)c2ccccc2n1Cc1ccccc1[N+](=O)[O-] ZINC000006571266 170214356 /nfs/dbraw/zinc/21/43/56/170214356.db2.gz WDORVYPKMJWDTQ-UHFFFAOYSA-N 0 0 294.310 3.719 40 5 CHBBRN CC[C@H](NC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(C)cc1 ZINC000007792433 170303078 /nfs/dbraw/zinc/30/30/78/170303078.db2.gz GOCNOSNDGZVGAP-INIZCTEOSA-N 0 0 298.342 3.784 40 5 CHBBRN O=c1sc2ccccc2c(Nc2ccccc2)c1[N+](=O)[O-] ZINC000008656573 170344191 /nfs/dbraw/zinc/34/41/91/170344191.db2.gz LIBDTFQESDZGLE-UHFFFAOYSA-N 0 0 298.323 3.913 40 5 CHBBRN Cc1nc(-c2ccccc2[N+](=O)[O-])nc2ccccc12 ZINC000016266635 170692179 /nfs/dbraw/zinc/69/21/79/170692179.db2.gz WAUZFDILNYXIIK-UHFFFAOYSA-N 0 0 265.272 3.513 40 5 CHBBRN CCOC(=O)/C=C(/c1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000017039663 170723867 /nfs/dbraw/zinc/72/38/67/170723867.db2.gz XEKGHLBHNMAJKY-VBKFSLOCSA-N 0 0 297.310 3.590 40 5 CHBBRN CC(C)Oc1cc([N+](=O)[O-])c(Cl)cc1Cl ZINC000022114272 171352937 /nfs/dbraw/zinc/35/29/37/171352937.db2.gz USZMRJRYGHZJID-UHFFFAOYSA-N 0 0 250.081 3.689 40 5 in-vitro CHBBRN COC(=O)Cc1c2ccccc2cc2ccccc21 ZINC000039236684 174167043 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/nfs/dbraw/zinc/84/18/89/566841889.db2.gz SLDZIRZAKWYUED-UHFFFAOYSA-N 0 0 272.304 3.606 40 5 CHBBRN CC(=O)Nc1c(O)c2ccccc2c2ccccc21 ZINC000001663946 566996425 /nfs/dbraw/zinc/99/64/25/566996425.db2.gz AIJMSWLMFPUVKY-UHFFFAOYSA-N 0 0 251.285 3.657 40 5 CHBBRN CCc1c(=O)c2c(cccc2[N+](=O)[O-])[nH]c1-c1ccccc1 ZINC000685938158 567105858 /nfs/dbraw/zinc/10/58/58/567105858.db2.gz KZVQZVJXBGLDOW-UHFFFAOYSA-N 0 0 294.310 3.666 40 5 CHBBRN CC(C)c1[nH]c2cccc([N+](=O)[O-])c2c(=O)c1C(C)C ZINC000685938268 567106947 /nfs/dbraw/zinc/10/69/47/567106947.db2.gz NYRHTZAIOWMEQT-UHFFFAOYSA-N 0 0 274.320 3.683 40 5 CHBBRN O=[N+]([O-])c1ccc(SC(F)F)cc1Br ZINC000604221777 567170149 /nfs/dbraw/zinc/17/01/49/567170149.db2.gz AKENAUYCYSKZJT-UHFFFAOYSA-N 0 0 284.081 3.672 40 5 CHBBRN O=C(C=C(Cc1ccccc1)[N+](=O)[O-])c1ccccc1 ZINC000001664516 567840228 /nfs/dbraw/zinc/84/02/28/567840228.db2.gz GBTCDZWFYRZWQU-RVDMUPIBSA-N 0 0 267.284 3.577 40 5 CHBBRN Cc1ccccc1[C@H](OCC[N+](C)(C)[O-])c1ccccc1 ZINC000002011569 567843904 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ZINC000001856914 570355413 /nfs/dbraw/zinc/35/54/13/570355413.db2.gz ZEINDBBRQIPPSP-UHFFFAOYSA-N 0 0 287.500 3.559 40 5 CHBBRN O=[N+]([O-])c1ccc(-n2ccc(-c3ccccc3)n2)c(F)c1 ZINC000685936782 570388477 /nfs/dbraw/zinc/38/84/77/570388477.db2.gz YGLVTDKZDLFKEZ-UHFFFAOYSA-N 0 0 283.262 3.587 40 5 CHBBRN CC(=O)Nc1cc([N+](=O)[O-])ccc1Nc1ccc(C)cc1 ZINC000003845368 570400493 /nfs/dbraw/zinc/40/04/93/570400493.db2.gz XXJFLWDTZBZYGE-UHFFFAOYSA-N 0 0 285.303 3.605 40 5 CHBBRN O=[N+]([O-])c1ccccc1/C=C(/Cl)c1ccccn1 ZINC000003845024 570400538 /nfs/dbraw/zinc/40/05/38/570400538.db2.gz OCJISCREOHRMEA-PKNBQFBNSA-N 0 0 260.680 3.727 40 5 CHBBRN [O-][N@+]1(Cc2ccccc2Cl)CCc2sccc2C1 ZINC000247444468 717164306 /nfs/dbraw/zinc/16/43/06/717164306.db2.gz YEICEJCPALKCAT-INIZCTEOSA-N 0 0 279.792 3.972 40 5 world CHBBRN Cc1noc(/C=C\c2ccccc2Cl)c1[N+](=O)[O-] ZINC000205468580 1120804459 /nfs/dbraw/zinc/80/44/59/1120804459.db2.gz ADBCPXDIFCQROV-SREVYHEPSA-N 0 0 264.668 3.715 40 5 CHBBRN O=[N+]([O-])c1cccc([C@H](O)c2cccc3ccccc32)c1 ZINC000226294202 1123468495 /nfs/dbraw/zinc/46/84/95/1123468495.db2.gz YCESYDZRLGIGKH-KRWDZBQOSA-N 0 0 279.295 3.830 40 5 CHBBRN Cc1ccc2nc(Cc3ccc([N+](=O)[O-])cc3)oc2c1 ZINC000199803430 189684181 /nfs/dbraw/zinc/68/41/81/189684181.db2.gz XLBUDBIQFMULDC-UHFFFAOYSA-N 0 0 268.272 3.635 40 5 CHBBRN O=[N+]([O-])c1ccc(SNc2ccccc2)c([N+](=O)[O-])c1 ZINC000001704261 169745896 /nfs/dbraw/zinc/74/58/96/169745896.db2.gz LXXAVHSAUOQQLU-UHFFFAOYSA-N 0 0 291.288 3.622 40 5 CHBBRN CC(=O)N1c2cc([N+](=O)[O-])ccc2C(=O)C1c1ccccc1 ZINC000003844608 169915083 /nfs/dbraw/zinc/91/50/83/169915083.db2.gz LADSUZWYHOBXHE-UHFFFAOYSA-N 0 0 296.282 3.582 40 5 CHBBRN O=c1ccc2ccc3c(=O)c4ccccc4c4ccc1c2c43 ZINC000004769054 170014258 /nfs/dbraw/zinc/01/42/58/170014258.db2.gz OXWHZARNAGLRFL-UHFFFAOYSA-N 0 0 282.298 3.895 40 5 CHBBRN O=[N+]([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1c1ccc(Cl)cc1Cl ZINC000005889041 170150540 /nfs/dbraw/zinc/15/05/40/170150540.db2.gz DAIZNWRWPDYRFJ-HTEOGMQZSA-N 0 0 284.142 3.928 40 5 CHBBRN Cc1ccc(NC(=O)c2cccc(Cl)c2)cc1[N+](=O)[O-] ZINC000006278704 170187993 /nfs/dbraw/zinc/18/79/93/170187993.db2.gz LTHATDHOMHUYCM-UHFFFAOYSA-N 0 0 290.706 3.809 40 5 CHBBRN Nc1cccc2c1[nH]c1c(-c3ccccc3)cccc1c2=O ZINC000006733661 170236509 /nfs/dbraw/zinc/23/65/09/170236509.db2.gz GGONNJZYFDPHQF-UHFFFAOYSA-N 0 0 286.334 3.931 40 5 CHBBRN CCOc1cccc(CNc2cccc([N+](=O)[O-])c2)c1 ZINC000037486494 260109661 /nfs/dbraw/zinc/10/96/61/260109661.db2.gz DIZKMCZNXDKTFF-UHFFFAOYSA-N 0 0 272.304 3.606 40 5 CHBBRN O=[N+]([O-])/C=C\c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1 ZINC000409068941 534878217 /nfs/dbraw/zinc/87/82/17/534878217.db2.gz KMPLXWPHDNETJR-WAYWQWQTSA-N 0 0 294.650 3.756 40 5 CHBBRN O=[N+]([O-])c1cc(Cl)cc2c1-c1ccc(Cl)cc1[C@@H]2O ZINC000001673265 566943323 /nfs/dbraw/zinc/94/33/23/566943323.db2.gz XCQKPLNVOOYNLO-ZDUSSCGKSA-N 0 0 296.109 3.964 40 5 CHBBRN Cc1cccc(SC(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000001688791 566943399 /nfs/dbraw/zinc/94/33/99/566943399.db2.gz DVBLLFTWPCNPSZ-UHFFFAOYSA-N 0 0 273.313 3.836 40 5 CHBBRN Cc1ccc(NC(=O)c2coc3ccc([N+](=O)[O-])cc23)cc1 ZINC000138017561 566973390 /nfs/dbraw/zinc/97/33/90/566973390.db2.gz WKBCWZBVVWWYHQ-UHFFFAOYSA-N 0 0 296.282 3.902 40 5 CHBBRN Nc1cccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1 ZINC000001691571 566999295 /nfs/dbraw/zinc/99/92/95/566999295.db2.gz GAZRUDPNQMDFNU-UHFFFAOYSA-N 0 0 298.220 3.988 40 5 CHBBRN CCc1ccc(/C=C/c2onc(C)c2[N+](=O)[O-])cc1 ZINC000006359117 567077081 /nfs/dbraw/zinc/07/70/81/567077081.db2.gz UUCRITOYWPOYHK-CMDGGOBGSA-N 0 0 258.277 3.624 40 5 CHBBRN O=[N+]([O-])c1ccc(Oc2cccc(Cl)c2)c([N+](=O)[O-])c1 ZINC000001711045 570349402 /nfs/dbraw/zinc/34/94/02/570349402.db2.gz JPSNXDSHDVJVAB-UHFFFAOYSA-N 0 0 294.650 3.949 40 5 CHBBRN C[C@@H]1C[C@@H](C)CN(c2ccc([N+](=O)[O-])cc2Cl)C1 ZINC000196478717 570377377 /nfs/dbraw/zinc/37/73/77/570377377.db2.gz QNPBNNRKQRPVJI-NXEZZACHSA-N 0 0 268.744 3.731 40 5 CHBBRN Cc1cccc(O[C@H](C)c2nc3cc([N+](=O)[O-])ccc3[nH]2)c1 ZINC000082087013 570395609 /nfs/dbraw/zinc/39/56/09/570395609.db2.gz IZLPGIBFLGNKPT-LLVKDONJSA-N 0 0 297.314 3.920 40 5 CHBBRN C[C@@H]1CCCCN1c1c(Cl)cc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000045886544 1120774039 /nfs/dbraw/zinc/77/40/39/1120774039.db2.gz SDOTXNNRNOPRJZ-MRVPVSSYSA-N 0 0 299.714 3.535 40 5 CHBBRN CC1CCN(c2ccc([N+](=O)[O-])cc2Br)CC1 ZINC000226316724 136387043 /nfs/dbraw/zinc/38/70/43/136387043.db2.gz PRVJOGJTNQAJJR-UHFFFAOYSA-N 0 0 299.168 3.594 40 5 CHBBRN COc1nc2nc(Cl)cc(C)c2c2ccccc21 ZINC000001607979 184527825 /nfs/dbraw/zinc/52/78/25/184527825.db2.gz WLLJSDPNDHXCLS-UHFFFAOYSA-N 0 0 258.708 3.753 40 5 CHBBRN CCOc1ccc2ccc(OCC)c(/C=C\[N+](=O)[O-])c2c1 ZINC000004545127 169981684 /nfs/dbraw/zinc/98/16/84/169981684.db2.gz OGAGULJHSWGLMB-KTKRTIGZSA-N 0 0 287.315 3.885 40 5 CHBBRN COc1ccc([C@@H]2CN=NN2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004705931 170002521 /nfs/dbraw/zinc/00/25/21/170002521.db2.gz YFZYZBIXDMLKTO-HNNXBMFYSA-N 0 0 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CCc1ccc(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)cc1 ZINC000009141711 567110720 /nfs/dbraw/zinc/11/07/20/567110720.db2.gz ZGAMFXIMWJAWTD-UHFFFAOYSA-N 0 0 288.278 3.549 40 5 CHBBRN O=[N+]([O-])c1ccc(/C=C\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000013405219 567119181 /nfs/dbraw/zinc/11/91/81/567119181.db2.gz CLVIIRIMEIEKOQ-UPHRSURJSA-N 0 0 270.244 3.673 40 5 CHBBRN Cc1ccc([C@@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1C ZINC000059351106 567189693 /nfs/dbraw/zinc/18/96/93/567189693.db2.gz DRSNTJQPSZSPNZ-CYBMUJFWSA-N 0 0 298.342 3.703 40 5 CHBBRN O=[N+]([O-])c1ccc(COc2cccc(F)c2)c(Cl)c1 ZINC000004243141 567192797 /nfs/dbraw/zinc/19/27/97/567192797.db2.gz NOJWWHJNKQRLMB-UHFFFAOYSA-N 0 0 281.670 3.966 40 5 CHBBRN CSc1ncc2c(n1)oc1ccc3ccccc3c1c2=O ZINC000001573004 567838480 /nfs/dbraw/zinc/83/84/80/567838480.db2.gz AYVOQLLBQSTTBE-UHFFFAOYSA-N 0 0 294.335 3.611 40 5 CHBBRN CCOC(=O)c1ccnc2ccc3ccccc3c21 ZINC000001581062 567838759 /nfs/dbraw/zinc/83/87/59/567838759.db2.gz KVDXURNUUHJAEK-UHFFFAOYSA-N 0 0 251.285 3.565 40 5 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278.105 3.609 40 5 CHBBRN Cc1cccc([N+](=O)[O-])c1NC(=S)Nc1ccccc1 ZINC000006256762 570349938 /nfs/dbraw/zinc/34/99/38/570349938.db2.gz WFDMKCDMDJSDIM-UHFFFAOYSA-N 0 0 287.344 3.712 40 5 CHBBRN CC(=O)c1ccccc1Oc1ccc([N+](=O)[O-])cc1F ZINC000015080137 1121631769 /nfs/dbraw/zinc/63/17/69/1121631769.db2.gz UAHMCVJZFYJDCS-UHFFFAOYSA-N 0 0 275.235 3.729 40 5 CHBBRN Cc1ccc([C@@H](O)c2ccc([N+](=O)[O-])c(C)c2)cc1C ZINC000226293062 1123237953 /nfs/dbraw/zinc/23/79/53/1123237953.db2.gz XHWYATKUAJZMHB-MRXNPFEDSA-N 0 0 271.316 3.602 40 5 CHBBRN Cc1ccc([C@@H](O)c2ccc([N+](=O)[O-])c(C)c2)c(C)c1 ZINC000226293046 256785235 /nfs/dbraw/zinc/78/52/35/256785235.db2.gz BGCDVSVQKMUEDL-INIZCTEOSA-N 0 0 271.316 3.602 40 5 CHBBRN O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000001217609 169691893 /nfs/dbraw/zinc/69/18/93/169691893.db2.gz XHMOJOKMAVMPLK-IQJOONFLSA-N 0 0 294.738 3.623 40 5 CHBBRN CC[C@@H]1CN2C(=N1)c1ccccc1-c1cc([N+](=O)[O-])ccc12 ZINC000005010650 170055231 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CC[C@H](NC(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccccc1 ZINC000030756146 171622575 /nfs/dbraw/zinc/62/25/75/171622575.db2.gz NGMOLGFQLIYYAP-HNNXBMFYSA-N 0 0 298.342 3.784 40 5 CHBBRN Cc1ccc([C@@H](C)NC(=O)c2cccc([N+](=O)[O-])c2)c(C)c1 ZINC000044903397 175274808 /nfs/dbraw/zinc/27/48/08/175274808.db2.gz VWHOYIWSKMKSGM-CYBMUJFWSA-N 0 0 298.342 3.703 40 5 CHBBRN O=[N+]([O-])c1ccccc1Nc1ccnc2ccccc21 ZINC000072242841 176349153 /nfs/dbraw/zinc/34/91/53/176349153.db2.gz DKJMESUBSFNURK-UHFFFAOYSA-N 0 0 265.272 3.887 40 5 CHBBRN Cc1cc(F)ccc1C(=O)Nc1cccc([N+](=O)[O-])c1C ZINC000157712016 330798906 /nfs/dbraw/zinc/79/89/06/330798906.db2.gz UIUUEBNMYUYPHP-UHFFFAOYSA-N 0 0 288.278 3.603 40 5 CHBBRN CCOC(=O)c1cnc2ccc3ncccc3c2c1Cl ZINC000218259489 566842284 /nfs/dbraw/zinc/84/22/84/566842284.db2.gz CBCBTQIOKMLJAC-UHFFFAOYSA-N 0 0 286.718 3.613 40 5 CHBBRN O=[N+]([O-])c1ccc([C@@H]2CN=NN2c2ccccc2)cc1 ZINC000001679243 566944155 /nfs/dbraw/zinc/94/41/55/566944155.db2.gz GGCXLICRZZFDTF-AWEZNQCLSA-N 0 0 268.276 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O=[N+]([O-])c1ccc2nc(Cl)c3ccccc3c2c1 ZINC000001723738 567842394 /nfs/dbraw/zinc/84/23/94/567842394.db2.gz GOPUUPOHWNURBF-UHFFFAOYSA-N 0 0 258.664 3.950 40 5 CHBBRN O=C(NCCC1CCCCCC1)c1ccc([N+](=O)[O-])cc1 ZINC000013649367 567893528 /nfs/dbraw/zinc/89/35/28/567893528.db2.gz LCWYPIJSHGARMT-UHFFFAOYSA-N 0 0 290.363 3.685 40 5 CHBBRN O=[N+]([O-])c1cccc([C@@H]2Nc3ccccc3[C@@H]3OCC[C@@H]32)c1 ZINC000007098259 567928138 /nfs/dbraw/zinc/92/81/38/567928138.db2.gz VTGAGWGOONNCJK-PVAVHDDUSA-N 0 0 296.326 3.839 40 5 CHBBRN Nc1cc2c(cc1Cl)[nH]c(=O)c1cc(Cl)ccc21 ZINC000016928798 567934521 /nfs/dbraw/zinc/93/45/21/567934521.db2.gz MJIXSNZBXOJYLA-UHFFFAOYSA-N 0 0 279.126 3.570 40 5 CHBBRN Nc1cc(Cl)cc2[nH]c(=O)c3cc(Cl)ccc3c12 ZINC000017021234 567934692 /nfs/dbraw/zinc/93/46/92/567934692.db2.gz VYWBCMNLAQBKAQ-UHFFFAOYSA-N 0 0 279.126 3.570 40 5 CHBBRN Cc1ccc(C)c(C(=O)Nc2cccc([N+](=O)[O-])c2C)c1 ZINC000019164643 570318465 /nfs/dbraw/zinc/31/84/65/570318465.db2.gz MMABGGQHUAGNOH-UHFFFAOYSA-N 0 0 284.315 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