smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000029389508 563101633 /nfs/dbraw/zinc/10/16/33/563101633.db2.gz PHYBBVYOJUKUNL-UHFFFAOYSA-N 0 3 453.539 3.241 1 5 JGBFHN O=[N+]([O-])c1ccccc1CO[C@H](c1cccc(I)c1)[C@@H]1CNCCO1 ZINC000028881238 563084746 /nfs/dbraw/zinc/08/47/46/563084746.db2.gz UHXNRRQHOOUQNZ-ZWKOTPCHSA-N 0 3 454.264 3.446 1 5 JGBFHN CC(=O)c1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)CN(C)[C@@H]1C2 ZINC000028949871 563086905 /nfs/dbraw/zinc/08/69/05/563086905.db2.gz MWGZIXFRKZVJAV-IPVFLDMMSA-N 0 3 476.577 3.181 1 5 JGBFHN CN(CCCCOc1ccccc1[N+](=O)[O-])C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049125732 563202985 /nfs/dbraw/zinc/20/29/85/563202985.db2.gz IZRVPXUUCNNJMO-JOCHJYFZSA-N 0 3 461.469 3.143 1 5 JGBFHN COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2C[C@@H](O)C[NH+](C)C)C(=O)[N-]C3=O ZINC000003648669 252327780 /nfs/dbraw/zinc/32/77/80/252327780.db2.gz NYBAPNLYWRMTJL-AWEZNQCLSA-N 0 3 470.529 3.254 1 5 in-vitro JGBFHN COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)[C@H](C)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000029391534 563101767 /nfs/dbraw/zinc/10/17/67/563101767.db2.gz HPZXFJLEWNDGNJ-LJQANCHMSA-N 0 3 453.539 3.411 1 5 JGBFHN CCN(CC)CC(=O)NCc1cccc2cc3cccc(CNC(=O)CN(CC)CC)c3nc21 ZINC000045286133 563183948 /nfs/dbraw/zinc/18/39/48/563183948.db2.gz WAYAWBMAXNNVIX-UHFFFAOYSA-N 0 3 463.626 3.304 1 5 JGBFHN COc1ccc2c(c1)n(CCC[NH2+]CCO)c1c2c2c(c3c4c(ccn4C)ccc13)C(=O)[N-]C2=O ZINC000013535101 562972622 /nfs/dbraw/zinc/97/26/22/562972622.db2.gz XCSNYNNJQSXDKR-UHFFFAOYSA-N 0 3 470.529 3.304 1 5 JGBFHN CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3s2)c(=O)c2cc(F)c(N3CCNCC3)nc21 ZINC000043071602 563166313 /nfs/dbraw/zinc/16/63/13/563166313.db2.gz OUCGEXZJPFHRAX-UHFFFAOYSA-N 0 3 454.487 3.150 1 5 JGBFHN CN(C)CCCNc1ccc2nnn3c2c1c(=O)c1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)ccc13 ZINC000005582499 562934337 /nfs/dbraw/zinc/93/43/37/562934337.db2.gz ZFHXKKGPURFZHT-UHFFFAOYSA-N 0 3 486.488 3.325 1 5 JGBFHN O=[N+]([O-])c1ccccc1CO[C@H](c1cccc(I)c1)[C@H]1CNCCO1 ZINC000028881251 563084730 /nfs/dbraw/zinc/08/47/30/563084730.db2.gz UHXNRRQHOOUQNZ-QZTJIDSGSA-N 0 3 454.264 3.446 1 5 JGBFHN CN1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000029038723 563090941 /nfs/dbraw/zinc/09/09/41/563090941.db2.gz JYURLFGIJFZTQW-IHLLOCCUSA-N 0 3 459.550 3.385 1 5 JGBFHN O=[N+]([O-])c1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000029415984 563103656 /nfs/dbraw/zinc/10/36/56/563103656.db2.gz WUUSIZOTHUJMJX-IFKAHUTRSA-N 0 3 459.502 3.481 1 5 JGBFHN CCN(CC)CCNC(=O)c1ccc(I)c2c(=O)c3ccccc3[nH]c12 ZINC000040847830 563149435 /nfs/dbraw/zinc/14/94/35/563149435.db2.gz IBXRFVAYHFBSAZ-UHFFFAOYSA-N 0 3 463.319 3.358 1 5 JGBFHN Cn1ccc2ccc3c4[nH]c5c(cccc5CCN5CC[NH2+]CC5)c4c4c(c3c21)C(=O)[N-]C4=O ZINC000022930557 563018316 /nfs/dbraw/zinc/01/83/16/563018316.db2.gz GGUSTVFLQLGLJX-UHFFFAOYSA-N 0 3 451.530 3.297 1 5 JGBFHN CN(C)CCNc1cc(NCCSCc2ccc(CN(C)C)o2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000013726492 562984975 /nfs/dbraw/zinc/98/49/75/562984975.db2.gz LFSPBUWIBYIALD-UHFFFAOYSA-N 0 3 466.564 3.476 1 5 JGBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)N3CCOCC3)ccc1n2C ZINC000026281031 563025405 /nfs/dbraw/zinc/02/54/05/563025405.db2.gz WIVLJNCAOGXRFG-UHFFFAOYSA-N 0 3 489.576 3.311 1 5 JGBFHN CCN(CC)CCNC(=O)c1cc(I)cc2c(=O)c3ccccc3[nH]c12 ZINC000040380567 563137675 /nfs/dbraw/zinc/13/76/75/563137675.db2.gz YIBNLTBAMPSOTG-UHFFFAOYSA-N 0 3 463.319 3.358 1 5 JGBFHN COc1cc(CCN(C)CCOc2ccc(NS(C)(=O)=O)cc2Cl)c([N+](=O)[O-])cc1OC ZINC000027999078 563054313 /nfs/dbraw/zinc/05/43/13/563054313.db2.gz BFQXMYQWQDBSLL-UHFFFAOYSA-N 0 3 487.962 3.190 1 5 JGBFHN COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)[C@@H](C)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000029391531 563101813 /nfs/dbraw/zinc/10/18/13/563101813.db2.gz HPZXFJLEWNDGNJ-IBGZPJMESA-N 0 3 453.539 3.411 1 5 JGBFHN CCN(CC)CCNC(=O)c1c(I)ccc2c(=O)c3ccccc3[nH]c21 ZINC000040860073 563149866 /nfs/dbraw/zinc/14/98/66/563149866.db2.gz LTUWIQQMEODLIM-UHFFFAOYSA-N 0 3 463.319 3.358 1 5 JGBFHN CN(CCCCOc1ccc([N+](=O)[O-])cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049015719 563197326 /nfs/dbraw/zinc/19/73/26/563197326.db2.gz BSIDSFHFIPTNPX-JOCHJYFZSA-N 0 3 461.469 3.143 1 5 JGBFHN COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C[C@@H](O)C[NH+](C)C)c4c1n2C)C(=O)[N-]C3=O ZINC000014944041 252327745 /nfs/dbraw/zinc/32/77/45/252327745.db2.gz XIKQYZCJVULUHD-AWEZNQCLSA-N 0 3 470.529 3.254 1 5 JGBFHN O=C(Nc1ccc(C[C@@H](CO)NC[C@H](O)COc2ccccc2)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000028347504 563060839 /nfs/dbraw/zinc/06/08/39/563060839.db2.gz DRPLNMFPBUMNGK-GMAHTHKFSA-N 0 3 480.521 3.172 1 5 JGBFHN O=[N+]([O-])c1ccccc1CO[C@@H](c1cccc(I)c1)[C@H]1CNCCO1 ZINC000028881257 563084720 /nfs/dbraw/zinc/08/47/20/563084720.db2.gz UHXNRRQHOOUQNZ-MSOLQXFVSA-N 0 3 454.264 3.446 1 5 JGBFHN CCN(CC)CCNC(=O)c1cccc2c(=O)c3cc(I)ccc3[nH]c12 ZINC000040847158 563149344 /nfs/dbraw/zinc/14/93/44/563149344.db2.gz RSCQHAOKJMWYEL-UHFFFAOYSA-N 0 3 463.319 3.358 1 5 JGBFHN CN(CCCCOc1ccccc1[N+](=O)[O-])C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049125736 563202961 /nfs/dbraw/zinc/20/29/61/563202961.db2.gz IZRVPXUUCNNJMO-QFIPXVFZSA-N 0 3 461.469 3.143 1 5 JGBFHN COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C[C@H](O)C[NH+](C)C)c4c1n2C)C(=O)[N-]C3=O ZINC000014944043 252327767 /nfs/dbraw/zinc/32/77/67/252327767.db2.gz XIKQYZCJVULUHD-CQSZACIVSA-N 0 3 470.529 3.254 1 5 JGBFHN CN(C)CCN1C(=O)c2cccc3cc(NCc4cc5c(cc4[N+](=O)[O-])OCO5)cc(c32)C1=O ZINC000028712276 563076851 /nfs/dbraw/zinc/07/68/51/563076851.db2.gz AJLUYQHMXVXUFY-UHFFFAOYSA-N 0 3 462.462 3.246 1 5 JGBFHN CCN(CC)CCNC(=O)c1cccc2c(=O)c3ccc(I)cc3[nH]c12 ZINC000040380110 563137475 /nfs/dbraw/zinc/13/74/75/563137475.db2.gz RLQBLKRFULMIBR-UHFFFAOYSA-N 0 3 463.319 3.358 1 5 JGBFHN CN(CCCCOc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049015723 563197316 /nfs/dbraw/zinc/19/73/16/563197316.db2.gz BSIDSFHFIPTNPX-QFIPXVFZSA-N 0 3 461.469 3.143 1 5 JGBFHN Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(NCCN3CCCC3)c([N+](=O)[O-])c2)c1 ZINC000015936266 563012104 /nfs/dbraw/zinc/01/21/04/563012104.db2.gz IMCVTKXRCHCWMY-NRFANRHFSA-N 0 3 453.543 3.066 3 5 JGBFHN NC(=[NH2+])c1ccc2[nH]c(-c3cc(C[C@@H]([NH3+])C(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3[O-])cc2c1 ZINC000026379515 563026469 /nfs/dbraw/zinc/02/64/69/563026469.db2.gz GDJRUOYFWQVBRL-LJQANCHMSA-N 0 3 459.462 3.354 1 5 JGBFHN CN(CCCCOc1cccc([N+](=O)[O-])c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049016946 563197436 /nfs/dbraw/zinc/19/74/36/563197436.db2.gz BJHATVOJVIMORR-QFIPXVFZSA-N 0 3 461.469 3.143 1 5 JGBFHN NC(=[NH2+])c1ccc2[nH]c(-c3cc(C[C@H]([NH3+])C(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3[O-])cc2c1 ZINC000026379512 563026510 /nfs/dbraw/zinc/02/65/10/563026510.db2.gz GDJRUOYFWQVBRL-IBGZPJMESA-N 0 3 459.462 3.354 1 5 JGBFHN CCN(CC)CCNC(=O)c1cccc2c(=O)c3c(I)cccc3[nH]c12 ZINC000040379428 563137246 /nfs/dbraw/zinc/13/72/46/563137246.db2.gz NBTXJLZDNXXQON-UHFFFAOYSA-N 0 3 463.319 3.358 1 5 JGBFHN COc1ccc2c(c1)c1c3c(c4c5ccccc5n(C)c4c1n2C[C@H](O)C[NH+](C)C)C(=O)[N-]C3=O ZINC000003648667 252327769 /nfs/dbraw/zinc/32/77/69/252327769.db2.gz NYBAPNLYWRMTJL-CQSZACIVSA-N 0 3 470.529 3.254 1 5 in-vitro JGBFHN Cc1cc(C)cc(C(=O)N[C@H](CC(N)=O)c2ccc(NCCN3CCCC3)c([N+](=O)[O-])c2)c1 ZINC000015936267 563012120 /nfs/dbraw/zinc/01/21/20/563012120.db2.gz IMCVTKXRCHCWMY-OAQYLSRUSA-N 0 3 453.543 3.066 3 5 JGBFHN CCN(CC)CCNC(=O)c1cccc2c(=O)c3cccc(I)c3[nH]c12 ZINC000040847088 563149351 /nfs/dbraw/zinc/14/93/51/563149351.db2.gz RMRZENZZDPAGAY-UHFFFAOYSA-N 0 3 463.319 3.358 1 5 JGBFHN CN(CCCCOc1cccc([N+](=O)[O-])c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049016942 563197374 /nfs/dbraw/zinc/19/73/74/563197374.db2.gz BJHATVOJVIMORR-JOCHJYFZSA-N 0 3 461.469 3.143 1 5 JGBFHN COc1ccc(-n2cc(C(=O)NCCN(C)C)c3nc4c(C)cccc4cc3c2=O)cc1OC ZINC000025998034 563021296 /nfs/dbraw/zinc/02/12/96/563021296.db2.gz GNEBWYREXBRIFC-UHFFFAOYSA-N 0 3 460.534 3.156 1 5 JGBFHN O=[N+]([O-])c1ccccc1CO[C@@H](c1cccc(I)c1)[C@@H]1CNCCO1 ZINC000028881245 563084727 /nfs/dbraw/zinc/08/47/27/563084727.db2.gz UHXNRRQHOOUQNZ-ROUUACIJSA-N 0 3 454.264 3.446 1 5 JGBFHN