smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1c2ccc(C(F)(F)F)cc2[n-]cc1[N+](=O)[O-] ZINC000096305993 375483285 /nfs/dbraw/zinc/48/32/85/375483285.db2.gz ZIRHWMYKKSGROE-UHFFFAOYSA-N -1 0 258.155 2.867 40 5 CFBBRM COc1cccc2c(=O)c3cc(C(=O)[O-])ccc3oc12 ZINC000062710520 393626570 /nfs/dbraw/zinc/62/65/70/393626570.db2.gz SSPGFXTVFLXCAZ-UHFFFAOYSA-N -1 0 270.240 2.653 40 5 CFBBRM C[C@@H](Sc1nc2ccc([N+](=O)[O-])cc2s1)C(=O)[O-] ZINC000006183449 170180970 /nfs/dbraw/zinc/18/09/70/170180970.db2.gz IWSWJIIJEIOHKD-RXMQYKEDSA-N -1 0 284.318 2.770 40 5 CFBBRM COc1cc([N+](=O)[O-])ccc1NCc1ccc(C(=O)[O-])o1 ZINC000008702243 170347642 /nfs/dbraw/zinc/34/76/42/170347642.db2.gz XEJBFPBPTOFKBA-UHFFFAOYSA-N -1 0 292.247 2.507 40 5 CFBBRM CCOC(=O)N=c1[n-]nc(-c2cccc([N+](=O)[O-])c2)s1 ZINC000000344562 371591086 /nfs/dbraw/zinc/59/10/86/371591086.db2.gz REFVUPQHFPXVOC-UHFFFAOYSA-N -1 0 294.292 2.682 40 5 CFBBRM CC[C@@](C)(CC(=O)[O-])C(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000039319975 184545821 /nfs/dbraw/zinc/54/58/21/184545821.db2.gz ADZWTVVZGRCQPQ-AWEZNQCLSA-N -1 0 279.292 2.977 40 5 CFBBRM O=[N+]([O-])c1ccccc1[N-]S(=O)(=O)c1ccccc1F ZINC000006368832 170195628 /nfs/dbraw/zinc/19/56/28/170195628.db2.gz QNTYGIUTSGWGCL-UHFFFAOYSA-N -1 0 296.279 2.535 40 5 CFBBRM O=C([O-])c1cccc(OCc2ccc([N+](=O)[O-])cc2)c1 ZINC000007603962 170292934 /nfs/dbraw/zinc/29/29/34/170292934.db2.gz RSUDRWWALAMNBW-UHFFFAOYSA-N -1 0 273.244 2.872 40 5 CFBBRM O=[N+]([O-])c1ccc([O-])c(Cc2cc([N+](=O)[O-])ccc2O)c1 ZINC000031623633 171641051 /nfs/dbraw/zinc/64/10/51/171641051.db2.gz CVWOYHDMNIZZMP-UHFFFAOYSA-N -1 0 290.231 2.505 40 5 CFBBRM CCOC(=O)c1c[n-]c2ccc([N+](=O)[O-])cc2c1=S ZINC000040175669 174201132 /nfs/dbraw/zinc/20/11/32/174201132.db2.gz LTMQJRRAMKEXSC-UHFFFAOYSA-N -1 0 278.289 2.608 40 5 CFBBRM COc1c(-c2cccc(C(=O)[O-])c2)cccc1[N+](=O)[O-] ZINC000040433874 174261102 /nfs/dbraw/zinc/26/11/02/174261102.db2.gz AAPGMCIBKOSNAL-UHFFFAOYSA-N -1 0 273.244 2.969 40 5 CFBBRM COc1ccc(-c2c(C(=O)[O-])cccc2[N+](=O)[O-])cc1 ZINC000035572405 295045313 /nfs/dbraw/zinc/04/53/13/295045313.db2.gz JRCHIGXFSBNLCP-UHFFFAOYSA-N -1 0 273.244 2.969 40 5 CFBBRM O=C([O-])c1cc(Cc2ccccc2)cc([N+](=O)[O-])c1O ZINC000030714751 372398110 /nfs/dbraw/zinc/39/81/10/372398110.db2.gz QWKIZESVMSXRAS-UHFFFAOYSA-N -1 0 273.244 2.589 40 5 CFBBRM COC(=O)c1cc(C(=O)[O-])cc2c3ccccc3[nH]c(=O)c12 ZINC000008628551 393469254 /nfs/dbraw/zinc/46/92/54/393469254.db2.gz QTVNYLCLTYQEQI-UHFFFAOYSA-N -1 0 297.266 2.578 40 5 CFBBRM O=C([O-])c1cnc2c(cccc2[N+](=O)[O-])c1C(F)(F)F ZINC000026506812 393495108 /nfs/dbraw/zinc/49/51/08/393495108.db2.gz CMHIZPAFCBVSJM-UHFFFAOYSA-N -1 0 286.165 2.860 40 5 CFBBRM O=C([O-])c1[nH]c2cccc(Br)c2c1[N+](=O)[O-] ZINC000098181557 393842996 /nfs/dbraw/zinc/84/29/96/393842996.db2.gz RXRQUAJTCGZVDU-UHFFFAOYSA-N -1 0 285.053 2.537 40 5 CFBBRM O=C([O-])c1cc([N+](=O)[O-])ccc1COC1CCCC1 ZINC000072209190 397590694 /nfs/dbraw/zinc/59/06/94/397590694.db2.gz VJYFEJOBGJZIOH-UHFFFAOYSA-N -1 0 265.265 2.752 40 5 CFBBRM CCCN(c1cccc([N+](=O)[O-])c1)[C@H](CC)C(=O)[O-] ZINC000260679528 328007163 /nfs/dbraw/zinc/00/71/63/328007163.db2.gz QOKRUCXUWOMYLG-GFCCVEGCSA-N -1 0 266.297 2.674 40 5 CFBBRM O=C([O-])c1ccc([N+](=O)[O-])cc1OCc1ccccc1 ZINC000001587673 371684470 /nfs/dbraw/zinc/68/44/70/371684470.db2.gz LXYSQNGVLVKMDZ-UHFFFAOYSA-N -1 0 273.244 2.872 40 5 CFBBRM O=[N+]([O-])c1ccc(Oc2ccc(S(=O)(=O)[O-])cc2)cc1 ZINC000001720485 371701718 /nfs/dbraw/zinc/70/17/18/371701718.db2.gz AHTJKTBJNHPPNI-UHFFFAOYSA-N -1 0 295.272 2.634 40 5 CFBBRM COc1c(C(=O)[O-])cc(-c2ccccc2)cc1[N+](=O)[O-] ZINC000057339872 373587450 /nfs/dbraw/zinc/58/74/50/373587450.db2.gz QXLNPLLOAQZLII-UHFFFAOYSA-N -1 0 273.244 2.969 40 5 CFBBRM O=C([O-])c1cc([N+](=O)[O-])ccc1N1CCCCCC1 ZINC000019844661 304228127 /nfs/dbraw/zinc/22/81/27/304228127.db2.gz QOJMMCVSGRDNJA-UHFFFAOYSA-N -1 0 264.281 2.673 40 5 CFBBRM O=c1c2ccc(Br)cc2[n-]cc1[N+](=O)[O-] ZINC000071864310 285184897 /nfs/dbraw/zinc/18/48/97/285184897.db2.gz QJMLADCOCGDUQT-UHFFFAOYSA-N -1 0 269.054 2.611 40 5 CFBBRM O=C(Nc1ccc([N+](=O)[O-])cc1[O-])c1cccs1 ZINC000005770535 170138800 /nfs/dbraw/zinc/13/88/00/170138800.db2.gz NTZVPLADISTPDE-UHFFFAOYSA-N -1 0 264.262 2.614 40 5 CFBBRM O=c1[nH]c2cccc([N+](=O)[O-])c2c([O-])c1CC1CC1 ZINC000685937339 570389505 /nfs/dbraw/zinc/38/95/05/570389505.db2.gz PQWUCARNZQUPSS-UHFFFAOYSA-N -1 0 260.249 2.507 40 5 CFBBRM CCc1ccc(C(=O)C(C)(C)CC(=O)[O-])cc1[N+](=O)[O-] ZINC000039319973 372777106 /nfs/dbraw/zinc/77/71/06/372777106.db2.gz YANUCKLJKJHLIB-UHFFFAOYSA-N -1 0 279.292 2.841 40 5 CFBBRM O=C([O-])c1cc([N+](=O)[O-])ccc1C(=O)c1ccccc1 ZINC000005602216 304227911 /nfs/dbraw/zinc/22/79/11/304227911.db2.gz FWPIEGIWZHMCKQ-UHFFFAOYSA-N -1 0 271.228 2.524 40 5 CFBBRM CC(C)N(c1ccc(C(=O)[O-])cc1[N+](=O)[O-])C(C)C ZINC000216852151 382784871 /nfs/dbraw/zinc/78/48/71/382784871.db2.gz ZHNHDBZWNLDHRG-UHFFFAOYSA-N -1 0 266.297 2.916 40 5 CFBBRM O=C([O-])c1ccc2c(c1)C(=O)c1cc([N+](=O)[O-])ccc1-2 ZINC000001704169 304252363 /nfs/dbraw/zinc/25/23/63/304252363.db2.gz JUYGFOYDSZVZNE-UHFFFAOYSA-N -1 0 269.212 2.504 40 5 CFBBRM O=[N+]([O-])c1cccc(C([O-])(C(F)(F)F)C(F)(F)F)c1 ZINC000001717546 169749159 /nfs/dbraw/zinc/74/91/59/169749159.db2.gz RAABHVDDVYONFB-UHFFFAOYSA-N -1 0 289.131 2.907 40 5 CFBBRM O=C([O-])[C@H](Cc1cccc([N+](=O)[O-])c1)Oc1ccccc1 ZINC000225124923 189744552 /nfs/dbraw/zinc/74/45/52/189744552.db2.gz NMSXWLDPUUGCMT-AWEZNQCLSA-N -1 0 287.271 2.670 40 5 CFBBRM O=[N+]([O-])c1cc(-c2ccccc2)cc([N+](=O)[O-])c1[O-] ZINC000001621373 371688915 /nfs/dbraw/zinc/68/89/15/371688915.db2.gz TYLHNVQINZRZFJ-UHFFFAOYSA-N -1 0 260.205 2.876 40 5 CFBBRM O=C([O-])c1cc([N+](=O)[O-])nn1Cc1cccc2ccccc21 ZINC000408717783 380948658 /nfs/dbraw/zinc/94/86/58/380948658.db2.gz UFXCKYUNHXHAPE-UHFFFAOYSA-N -1 0 297.270 2.691 40 5 CFBBRM CCOc1cc([N+](=O)[O-])cc(C(=O)[O-])c1OCC(C)C ZINC000225282930 382813703 /nfs/dbraw/zinc/81/37/03/382813703.db2.gz XGZOEMVGKYIXKY-UHFFFAOYSA-N -1 0 283.280 2.727 40 5 CFBBRM O=[N+]([O-])c1cc(F)c(Br)cc1[S-] ZINC000238608009 382980156 /nfs/dbraw/zinc/98/01/56/382980156.db2.gz CITCBNBQMFHXNE-UHFFFAOYSA-N -1 0 252.064 2.785 40 5 CFBBRM O=C([O-])c1conc1-c1cc([N+](=O)[O-])ccc1Cl ZINC000226099744 304281873 /nfs/dbraw/zinc/28/18/73/304281873.db2.gz RKCDBNIJPMPREE-UHFFFAOYSA-N -1 0 268.612 2.601 40 5 CFBBRM O=C([O-])CCCCCNc1ccc([N+](=O)[O-])cc1 ZINC000005390830 170093798 /nfs/dbraw/zinc/09/37/98/170093798.db2.gz YOGCOQVKPGKKIX-UHFFFAOYSA-N -1 0 252.270 2.652 40 5 CFBBRM Cc1ccc([O-])c(C(=O)c2cccc([N+](=O)[O-])c2)c1 ZINC000005542055 170111195 /nfs/dbraw/zinc/11/11/95/170111195.db2.gz CJSZRZBLQQKBDZ-UHFFFAOYSA-N -1 0 257.245 2.840 40 5 CFBBRM O=C([O-])c1cccc2[nH]c(-c3ccc([N+](=O)[O-])cc3)nc21 ZINC000006740879 170237043 /nfs/dbraw/zinc/23/70/43/170237043.db2.gz DEOIUABBTFOUKH-UHFFFAOYSA-N -1 0 283.243 2.836 40 5 CFBBRM Cc1noc(/C=C/c2ccc(C(=O)[O-])cc2)c1[N+](=O)[O-] ZINC000408544958 302834387 /nfs/dbraw/zinc/83/43/87/302834387.db2.gz WHHUEVLJMCOHBL-QPJJXVBHSA-N -1 0 274.232 2.760 40 5 CFBBRM CCCCOc1c(C)cc([N+](=O)[O-])cc1C(=O)[O-] ZINC000225279625 189746039 /nfs/dbraw/zinc/74/60/39/189746039.db2.gz MPUWUXRMSPNJGH-UHFFFAOYSA-N -1 0 253.254 2.780 40 5 CFBBRM O=C([O-])c1cc([N+](=O)[O-])ccc1NC1CCCC1 ZINC000019844616 372198126 /nfs/dbraw/zinc/19/81/26/372198126.db2.gz RRBZHOSMBHLORK-UHFFFAOYSA-N -1 0 250.254 2.648 40 5 CFBBRM CCC[C@H](C)Nc1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000019844738 372198600 /nfs/dbraw/zinc/19/86/00/372198600.db2.gz QWYJWUYWEIUWGH-QMMMGPOBSA-N -1 0 252.270 2.894 40 5 CFBBRM O=C(Oc1ccccc1)c1ccc([O-])c([N+](=O)[O-])c1 ZINC000255186982 383477660 /nfs/dbraw/zinc/47/76/60/383477660.db2.gz ALIRVUJDGVPNLD-UHFFFAOYSA-N -1 0 259.217 2.520 40 5 CFBBRM COc1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1C(=O)[O-] ZINC000045957585 294994198 /nfs/dbraw/zinc/99/41/98/294994198.db2.gz LFBVRYVPSXZBKJ-VIFPVBQESA-N -1 0 294.307 2.680 40 5 CFBBRM O=S(=O)([O-])c1cccc2ccc3cccnc3c21 ZINC000039956886 304768772 /nfs/dbraw/zinc/76/87/72/304768772.db2.gz QCMKVOONDDDSIL-UHFFFAOYSA-N -1 0 259.286 2.635 40 5 CFBBRM O=C([O-])c1c([N+](=O)[O-])c(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000005567045 346211695 /nfs/dbraw/zinc/21/16/95/346211695.db2.gz WMMXVBRUAXUWHE-UHFFFAOYSA-N -1 0 281.007 2.508 40 5 CFBBRM O=C([O-])C1CCN(c2ccc([N+](=O)[O-])cc2Cl)CC1 ZINC000019281446 304041896 /nfs/dbraw/zinc/04/18/96/304041896.db2.gz NZWUOPMNKHRCDZ-UHFFFAOYSA-N -1 0 284.699 2.549 40 5 CFBBRM COc1c(Cc2ccccc2)cc([N+](=O)[O-])cc1C(=O)[O-] ZINC000057352748 373588137 /nfs/dbraw/zinc/58/81/37/373588137.db2.gz FPMITPMKLRSLLH-UHFFFAOYSA-N -1 0 287.271 2.892 40 5 CFBBRM COc1cc(-c2ccc(C(=O)[O-])o2)cc([N+](=O)[O-])c1 ZINC000008731413 170351377 /nfs/dbraw/zinc/35/13/77/170351377.db2.gz QCUDPBZEYNRGCW-UHFFFAOYSA-N -1 0 263.205 2.562 40 5 CFBBRM CCCCCNc1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000021010462 171286640 /nfs/dbraw/zinc/28/66/40/171286640.db2.gz ZDXRRCNLDWUJME-UHFFFAOYSA-N -1 0 252.270 2.895 40 5 CFBBRM O=[N+]([O-])c1cc(-c2ccccc2)c([O-])c([N+](=O)[O-])c1 ZINC000001641199 304798595 /nfs/dbraw/zinc/79/85/95/304798595.db2.gz HXNGWMWUICJCDR-UHFFFAOYSA-N -1 0 260.205 2.876 40 5 CFBBRM O=C([O-])c1ccc(-c2ccc(F)cc2[N+](=O)[O-])o1 ZINC000196030326 539907311 /nfs/dbraw/zinc/90/73/11/539907311.db2.gz QHGOWMRBLXUKLT-UHFFFAOYSA-N -1 0 251.169 2.692 40 5 CFBBRM CCCCOc1c(C(=O)[O-])cc(F)cc1[N+](=O)[O-] ZINC000225278537 382813978 /nfs/dbraw/zinc/81/39/78/382813978.db2.gz KCAYEYZGIXYKHE-UHFFFAOYSA-N -1 0 257.217 2.611 40 5 CFBBRM C[C@H]1CCCCN1c1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000019844573 299770546 /nfs/dbraw/zinc/77/05/46/299770546.db2.gz ARCGWSIHHQVAJL-VIFPVBQESA-N -1 0 264.281 2.672 40 5 CFBBRM O=C([O-])Cc1cc(OCc2ccccc2)ccc1[N+](=O)[O-] ZINC000138699964 187903941 /nfs/dbraw/zinc/90/39/41/187903941.db2.gz GWEWXLWLWFDHJO-UHFFFAOYSA-N -1 0 287.271 2.801 40 5 CFBBRM O=c1cc(-c2ccc([N+](=O)[O-])cc2)[n-]n1-c1ccccc1 ZINC000108646674 375817143 /nfs/dbraw/zinc/81/71/43/375817143.db2.gz UVFIOUSCAIYXKB-UHFFFAOYSA-N -1 0 281.271 2.741 40 5 CFBBRM O=C([O-])c1cn2cc(-c3cccc([N+](=O)[O-])c3)sc2n1 ZINC000390822756 382618735 /nfs/dbraw/zinc/61/87/35/382618735.db2.gz IXJLUPAQMNTDSU-UHFFFAOYSA-N -1 0 289.272 2.669 40 5 CFBBRM O=C([O-])c1ccc2oc3ccc(F)cc3c(=O)c2c1 ZINC000062710512 393626272 /nfs/dbraw/zinc/62/62/72/393626272.db2.gz WUNSXNSLJAPWOI-UHFFFAOYSA-N -1 0 258.204 2.784 40 5 CFBBRM CC(C)CCNc1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000021018952 171290198 /nfs/dbraw/zinc/29/01/98/171290198.db2.gz FYOHKWTYTOMESH-UHFFFAOYSA-N -1 0 252.270 2.751 40 5 CFBBRM O=C([O-])c1ccc2oc3c(F)cccc3c(=O)c2c1 ZINC000062710509 393626834 /nfs/dbraw/zinc/62/68/34/393626834.db2.gz CGXDQUXXNXOSNI-UHFFFAOYSA-N -1 0 258.204 2.784 40 5 CFBBRM O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1[O-] ZINC000001673014 304008181 /nfs/dbraw/zinc/00/81/81/304008181.db2.gz BZVYEQLTYLFTNH-UHFFFAOYSA-N -1 0 258.233 2.553 40 5 CFBBRM CCCN(CCCC(=O)[O-])c1cccc([N+](=O)[O-])c1 ZINC000225003408 382812307 /nfs/dbraw/zinc/81/23/07/382812307.db2.gz MICZMNPNRDSSMR-UHFFFAOYSA-N -1 0 266.297 2.676 40 5 CFBBRM Cc1cc([N+](=O)[O-])cc(C(=O)[O-])c1OCC(C)C ZINC000225279677 382813961 /nfs/dbraw/zinc/81/39/61/382813961.db2.gz NGIAXDGGVGUJHE-UHFFFAOYSA-N -1 0 253.254 2.636 40 5 CFBBRM O=C([O-])c1ccc2[nH]c(-c3ccc([N+](=O)[O-])cc3)nc2c1 ZINC000006740837 304254705 /nfs/dbraw/zinc/25/47/05/304254705.db2.gz IKLMYJDUUHCRLR-UHFFFAOYSA-N -1 0 283.243 2.836 40 5 CFBBRM O=c1nc[n-]c2c(-c3ccc([N+](=O)[O-])cc3)csc21 ZINC000002597494 285201639 /nfs/dbraw/zinc/20/16/39/285201639.db2.gz NNPPLUCIBVQUPW-UHFFFAOYSA-N -1 0 273.273 2.560 40 5 CFBBRM CC(C)N(c1ccc([N+](=O)[O-])cc1C(=O)[O-])C(C)C ZINC000216852238 528967957 /nfs/dbraw/zinc/96/79/57/528967957.db2.gz WJIWLPKOYACGIE-UHFFFAOYSA-N -1 0 266.297 2.916 40 5 CFBBRM O=c1[nH]c2cc([N+](=O)[O-])ccc2c([O-])c1CC1CC1 ZINC000685937159 570389108 /nfs/dbraw/zinc/38/91/08/570389108.db2.gz KDXKGSXXMIMEOY-UHFFFAOYSA-N -1 0 260.249 2.507 40 5 CFBBRM 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