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)CC[NH+](CCCNC(=O)CCc2ccc([N+](=O)[O-])cc2)CC1 ZINC000029389508 563101631 /nfs/dbraw/zinc/10/16/31/563101631.db2.gz PHYBBVYOJUKUNL-UHFFFAOYSA-N 1 0 453.539 3.241 1 5 JGBFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]CCOc4ccc(F)cc4[N+](=O)[O-])CC3)c2c1 ZINC000045226751 563179778 /nfs/dbraw/zinc/17/97/78/563179778.db2.gz HZQVCOXCIGNSNO-DEOSSOPVSA-N 1 0 484.528 3.457 1 5 JGBFRO CO[C@@H]1[C@H](OC(=O)NCC[C@@H]2CCC[N+]2(C)C)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000045289412 563184636 /nfs/dbraw/zinc/18/46/36/563184636.db2.gz QIGXZZSYTSYQSV-YEPAKDKPSA-O 1 0 451.628 3.418 1 5 JGBFRO C[C@@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000013492789 562970006 /nfs/dbraw/zinc/97/00/06/562970006.db2.gz PGKSTNVRTSJCJO-LVXARBLLSA-N 1 0 497.615 3.159 1 5 JGBFRO O=[N+]([O-])c1ccccc1CO[C@H](c1cccc(I)c1)[C@@H]1C[NH2+]CCO1 ZINC000028881238 563084745 /nfs/dbraw/zinc/08/47/45/563084745.db2.gz UHXNRRQHOOUQNZ-ZWKOTPCHSA-N 1 0 454.264 3.446 1 5 JGBFRO CC(=O)c1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[N@@H+](C)[C@@H]1C2 ZINC000028949871 563086902 /nfs/dbraw/zinc/08/69/02/563086902.db2.gz MWGZIXFRKZVJAV-IPVFLDMMSA-N 1 0 476.577 3.181 1 5 JGBFRO C[N@H+](CCCCOc1ccccc1[N+](=O)[O-])C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049125732 563202983 /nfs/dbraw/zinc/20/29/83/563202983.db2.gz IZRVPXUUCNNJMO-JOCHJYFZSA-N 1 0 461.469 3.143 1 5 JGBFRO C[C@H](CN1CCN(C[C@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000013492788 562969974 /nfs/dbraw/zinc/96/99/74/562969974.db2.gz PGKSTNVRTSJCJO-QFQXNSOFSA-N 1 0 497.615 3.159 1 5 JGBFRO [NH3+]CCc1c[nH]c2ccc(OCCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12 ZINC000013743214 562987661 /nfs/dbraw/zinc/98/76/61/562987661.db2.gz QGKLVQRWDWTTFP-UHFFFAOYSA-N 1 0 465.554 3.475 1 5 JGBFRO COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)[C@H](C)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000029391534 563101765 /nfs/dbraw/zinc/10/17/65/563101765.db2.gz HPZXFJLEWNDGNJ-LJQANCHMSA-N 1 0 453.539 3.411 1 5 JGBFRO C[C@@H](CN1CCN(C[C@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000013492787 562969968 /nfs/dbraw/zinc/96/99/68/562969968.db2.gz PGKSTNVRTSJCJO-HFZDXXHNSA-N 1 0 497.615 3.159 1 5 JGBFRO COc1ccc(C(=O)N[C@@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2ccccc2[N+](=O)[O-])cc1 ZINC000013534857 562972604 /nfs/dbraw/zinc/97/26/04/562972604.db2.gz AERQMCOEJRCRDI-HSZRJFAPSA-N 1 0 468.554 3.311 1 5 JGBFRO COc1ccc2c(c1)n(CCC[NH2+]CCO)c1c2c2c(c3c4c(ccn4C)ccc13)C(=O)NC2=O ZINC000013535101 562972621 /nfs/dbraw/zinc/97/26/21/562972621.db2.gz XCSNYNNJQSXDKR-UHFFFAOYSA-N 1 0 470.529 3.304 1 5 JGBFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCCN(c4ccc([N+](=O)[O-])cc4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950409 563087014 /nfs/dbraw/zinc/08/70/14/563087014.db2.gz RFYMFMRQYWPZFX-DNRQZRRGSA-N 1 0 478.593 3.377 1 5 JGBFRO CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3s2)c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21 ZINC000043071602 563166312 /nfs/dbraw/zinc/16/63/12/563166312.db2.gz OUCGEXZJPFHRAX-UHFFFAOYSA-N 1 0 454.487 3.150 1 5 JGBFRO C[NH+](C)CCCNc1ccc2nnn3c2c1c(=O)c1cc(OC(=O)c2ccc([N+](=O)[O-])cc2)ccc13 ZINC000005582499 562934336 /nfs/dbraw/zinc/93/43/36/562934336.db2.gz ZFHXKKGPURFZHT-UHFFFAOYSA-N 1 0 486.488 3.325 1 5 JGBFRO [NH3+]CCc1c[nH]c2ccc(OCCCC(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)cc12 ZINC000013743212 562987666 /nfs/dbraw/zinc/98/76/66/562987666.db2.gz BTDYXGVLMLMAGC-UHFFFAOYSA-N 1 0 451.527 3.085 1 5 JGBFRO O=[N+]([O-])c1ccccc1CO[C@H](c1cccc(I)c1)[C@H]1C[NH2+]CCO1 ZINC000028881251 563084729 /nfs/dbraw/zinc/08/47/29/563084729.db2.gz UHXNRRQHOOUQNZ-QZTJIDSGSA-N 1 0 454.264 3.446 1 5 JGBFRO C[N@@H+]1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000029038723 563090937 /nfs/dbraw/zinc/09/09/37/563090937.db2.gz JYURLFGIJFZTQW-IHLLOCCUSA-N 1 0 459.550 3.385 1 5 JGBFRO O=[N+]([O-])c1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5 ZINC000029415984 563103654 /nfs/dbraw/zinc/10/36/54/563103654.db2.gz WUUSIZOTHUJMJX-IFKAHUTRSA-N 1 0 459.502 3.481 1 5 JGBFRO O=C(CCCCCCCCCCC[NH+]1CCOCC1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000040394853 563138968 /nfs/dbraw/zinc/13/89/68/563138968.db2.gz ADKKZEXQGHUEBR-ILBGXUMGSA-N 1 0 479.618 3.339 1 5 JGBFRO CC[NH+](CC)CCNC(=O)c1ccc(I)c2c(=O)c3ccccc3[nH]c12 ZINC000040847830 563149434 /nfs/dbraw/zinc/14/94/34/563149434.db2.gz IBXRFVAYHFBSAZ-UHFFFAOYSA-N 1 0 463.319 3.358 1 5 JGBFRO Cn1ccc2ccc3c4[nH]c5c(cccc5CCN5CC[NH2+]CC5)c4c4c(c3c21)C(=O)NC4=O ZINC000022930557 563018315 /nfs/dbraw/zinc/01/83/15/563018315.db2.gz GGUSTVFLQLGLJX-UHFFFAOYSA-N 1 0 451.530 3.297 1 5 JGBFRO Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)N3CCOCC3)ccc1n2C ZINC000026281031 563025403 /nfs/dbraw/zinc/02/54/03/563025403.db2.gz WIVLJNCAOGXRFG-UHFFFAOYSA-N 1 0 489.576 3.311 1 5 JGBFRO CC(=O)OC/C(=C(\C(=O)OCC[N+](C)(C)C)c1ccc(F)c(F)c1)c1ccc(S(C)(=O)=O)cc1 ZINC000028473921 563065723 /nfs/dbraw/zinc/06/57/23/563065723.db2.gz IAFUSHTWDLSUIF-BSYVCWPDSA-N 1 0 496.552 3.092 1 5 JGBFRO CC[NH+](CC)CCNC(=O)c1cc(I)cc2c(=O)c3ccccc3[nH]c12 ZINC000040380567 563137674 /nfs/dbraw/zinc/13/76/74/563137674.db2.gz YIBNLTBAMPSOTG-UHFFFAOYSA-N 1 0 463.319 3.358 1 5 JGBFRO COc1ccc(C(=O)N[C@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2ccccc2[N+](=O)[O-])cc1 ZINC000026376864 563026262 /nfs/dbraw/zinc/02/62/62/563026262.db2.gz AERQMCOEJRCRDI-QHCPKHFHSA-N 1 0 468.554 3.311 1 5 JGBFRO COc1cc(CC[N@H+](C)CCOc2ccc(NS(C)(=O)=O)cc2Cl)c([N+](=O)[O-])cc1OC ZINC000027999078 563054311 /nfs/dbraw/zinc/05/43/11/563054311.db2.gz BFQXMYQWQDBSLL-UHFFFAOYSA-N 1 0 487.962 3.190 1 5 JGBFRO COC(=O)C1(c2ccccc2)CC[NH+](CCCNC(=O)[C@@H](C)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000029391531 563101811 /nfs/dbraw/zinc/10/18/11/563101811.db2.gz HPZXFJLEWNDGNJ-IBGZPJMESA-N 1 0 453.539 3.411 1 5 JGBFRO CC[NH+](CC)CCNC(=O)c1c(I)ccc2c(=O)c3ccccc3[nH]c21 ZINC000040860073 563149865 /nfs/dbraw/zinc/14/98/65/563149865.db2.gz LTUWIQQMEODLIM-UHFFFAOYSA-N 1 0 463.319 3.358 1 5 JGBFRO C[N@H+](CCCCOc1ccc([N+](=O)[O-])cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049015719 563197324 /nfs/dbraw/zinc/19/73/24/563197324.db2.gz BSIDSFHFIPTNPX-JOCHJYFZSA-N 1 0 461.469 3.143 1 5 JGBFRO O=C(Nc1ccc(C[C@@H](CO)[NH2+]C[C@H](O)COc2ccccc2)cc1)Nc1cccc([N+](=O)[O-])c1 ZINC000028347504 563060838 /nfs/dbraw/zinc/06/08/38/563060838.db2.gz DRPLNMFPBUMNGK-GMAHTHKFSA-N 1 0 480.521 3.172 1 5 JGBFRO CNC(=[NH2+])SCCCn1c(=O)c2n3ccc4cccc(c5cc6ccccc6n5c=2c1=O)c43 ZINC000045496699 563195817 /nfs/dbraw/zinc/19/58/17/563195817.db2.gz MTYBEFAXRMHIIW-UHFFFAOYSA-N 1 0 455.543 3.460 1 5 JGBFRO Cc1ccc(CNC(=O)[C@@]23C[N@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)o1 ZINC000059837324 563209336 /nfs/dbraw/zinc/20/93/36/563209336.db2.gz MRBINCMUBDCBPR-RCZVLFRGSA-N 1 0 460.490 3.418 3 5 JGBFRO CS(=O)(=O)Nc1ccc2c(c1)C(=O)CC1(CC[NH+](CCc3ccc([N+](=O)[O-])cc3)CC1)O2 ZINC000013728485 562985043 /nfs/dbraw/zinc/98/50/43/562985043.db2.gz PRADOTPMMMGALO-UHFFFAOYSA-N 1 0 459.524 3.009 1 5 JGBFRO O=[N+]([O-])c1ccccc1CO[C@@H](c1cccc(I)c1)[C@H]1C[NH2+]CCO1 ZINC000028881257 563084719 /nfs/dbraw/zinc/08/47/19/563084719.db2.gz UHXNRRQHOOUQNZ-MSOLQXFVSA-N 1 0 454.264 3.446 1 5 JGBFRO CC[NH+](CC)CCNC(=O)c1cccc2c(=O)c3cc(I)ccc3[nH]c12 ZINC000040847158 563149343 /nfs/dbraw/zinc/14/93/43/563149343.db2.gz RSCQHAOKJMWYEL-UHFFFAOYSA-N 1 0 463.319 3.358 1 5 JGBFRO C[N@H+](CCCCOc1ccccc1[N+](=O)[O-])C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049125736 563202959 /nfs/dbraw/zinc/20/29/59/563202959.db2.gz IZRVPXUUCNNJMO-QFIPXVFZSA-N 1 0 461.469 3.143 1 5 JGBFRO COc1cc2cc3c4c(cc(OC)c(OC)c4c2cc1OC)CCN3C(=O)OCCN1CC[NH2+]CC1 ZINC000019365422 563014855 /nfs/dbraw/zinc/01/48/55/563014855.db2.gz FHNIPOGLEUQQCX-UHFFFAOYSA-N 1 0 495.576 3.432 1 5 JGBFRO C[NH+](C)CCN1C(=O)c2cccc3cc(NCc4cc5c(cc4[N+](=O)[O-])OCO5)cc(c32)C1=O ZINC000028712276 563076850 /nfs/dbraw/zinc/07/68/50/563076850.db2.gz AJLUYQHMXVXUFY-UHFFFAOYSA-N 1 0 462.462 3.246 1 5 JGBFRO COc1cc(-c2nn(-c3ccccc3)[n+](-c3ccc([N+](=O)[O-])cc3)n2)cc(OC)c1OC(C)=O ZINC000029130336 563097002 /nfs/dbraw/zinc/09/70/02/563097002.db2.gz GFWGHIPCRTUCEM-UHFFFAOYSA-N 1 0 462.442 3.062 1 5 JGBFRO COc1ccc(CC[N+](C)(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029319081 563100075 /nfs/dbraw/zinc/10/00/75/563100075.db2.gz KGHLTHLIXTYHKY-UHFFFAOYSA-N 1 0 471.618 3.357 1 5 JGBFRO CC[NH+](CC)CCNC(=O)c1cccc2c(=O)c3ccc(I)cc3[nH]c12 ZINC000040380110 563137473 /nfs/dbraw/zinc/13/74/73/563137473.db2.gz RLQBLKRFULMIBR-UHFFFAOYSA-N 1 0 463.319 3.358 1 5 JGBFRO CO[C@@H]1[C@H](OC(=O)NCC[C@H]2CCC[N+]2(C)C)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000045289415 563184639 /nfs/dbraw/zinc/18/46/39/563184639.db2.gz QIGXZZSYTSYQSV-ZLDRXPSISA-O 1 0 451.628 3.418 1 5 JGBFRO C[N@H+](CCCCOc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049015723 563197313 /nfs/dbraw/zinc/19/73/13/563197313.db2.gz BSIDSFHFIPTNPX-QFIPXVFZSA-N 1 0 461.469 3.143 1 5 JGBFRO Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(NCC[NH+]3CCCC3)c([N+](=O)[O-])c2)c1 ZINC000015936266 563012103 /nfs/dbraw/zinc/01/21/03/563012103.db2.gz IMCVTKXRCHCWMY-NRFANRHFSA-N 1 0 453.543 3.066 3 5 JGBFRO O=C(NCCCC[NH+]1CCN(c2ccccc2Cl)CC1)c1cn(-c2ccc([N+](=O)[O-])cc2)nn1 ZINC000045290044 563184746 /nfs/dbraw/zinc/18/47/46/563184746.db2.gz CLZQOEMZAKARGN-UHFFFAOYSA-N 1 0 483.960 3.161 1 5 JGBFRO C[C@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000013492790 562969988 /nfs/dbraw/zinc/96/99/88/562969988.db2.gz PGKSTNVRTSJCJO-RLWLMLJZSA-N 1 0 497.615 3.159 1 5 JGBFRO Nc1ccc([N+](=O)[O-])cc1C(=O)NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013747187 562988352 /nfs/dbraw/zinc/98/83/52/562988352.db2.gz XRSGABXRLAWEDU-UHFFFAOYSA-N 1 0 454.556 3.119 1 5 JGBFRO Cc1sc2nc(SCCC[NH+]3CCN(c4ccccc4[N+](=O)[O-])CC3)n(N)c(=O)c2c1C ZINC000026026617 563022113 /nfs/dbraw/zinc/02/21/13/563022113.db2.gz MJIJFXIRAWKNGV-UHFFFAOYSA-N 1 0 474.612 3.001 1 5 JGBFRO NC(=[NH2+])c1ccc2[nH]c(-c3cc(C[C@@H]([NH3+])C(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1 ZINC000026379515 563026468 /nfs/dbraw/zinc/02/64/68/563026468.db2.gz GDJRUOYFWQVBRL-LJQANCHMSA-N 1 0 459.462 3.354 1 5 JGBFRO C[N@H+](CCCCOc1cccc([N+](=O)[O-])c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049016946 563197433 /nfs/dbraw/zinc/19/74/33/563197433.db2.gz BJHATVOJVIMORR-QFIPXVFZSA-N 1 0 461.469 3.143 1 5 JGBFRO Cc1ccc(CNC(=O)[C@]23C[N@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)o1 ZINC000059837325 563209286 /nfs/dbraw/zinc/20/92/86/563209286.db2.gz MRBINCMUBDCBPR-RDGATRHJSA-N 1 0 460.490 3.418 3 5 JGBFRO NC(=[NH2+])c1ccc2[nH]c(-c3cc(C[C@H]([NH3+])C(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)cc2c1 ZINC000026379512 563026509 /nfs/dbraw/zinc/02/65/09/563026509.db2.gz GDJRUOYFWQVBRL-IBGZPJMESA-N 1 0 459.462 3.354 1 5 JGBFRO CC[NH+](CC)CCNC(=O)c1cccc2c(=O)c3c(I)cccc3[nH]c12 ZINC000040379428 563137245 /nfs/dbraw/zinc/13/72/45/563137245.db2.gz NBTXJLZDNXXQON-UHFFFAOYSA-N 1 0 463.319 3.358 1 5 JGBFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4nc5cccc([N+](=O)[O-])c5[nH]4)CC3)c2c1 ZINC000045321861 563188314 /nfs/dbraw/zinc/18/83/14/563188314.db2.gz UXOTUGSCTQPLMV-QHCPKHFHSA-N 1 0 476.537 3.316 1 5 JGBFRO Cc1cc(C)cc(C(=O)N[C@H](CC(N)=O)c2ccc(NCC[NH+]3CCCC3)c([N+](=O)[O-])c2)c1 ZINC000015936267 563012119 /nfs/dbraw/zinc/01/21/19/563012119.db2.gz IMCVTKXRCHCWMY-OAQYLSRUSA-N 1 0 453.543 3.066 3 5 JGBFRO CC[NH+](CC)CCNC(=O)c1cccc2c(=O)c3cccc(I)c3[nH]c12 ZINC000040847088 563149350 /nfs/dbraw/zinc/14/93/50/563149350.db2.gz RMRZENZZDPAGAY-UHFFFAOYSA-N 1 0 463.319 3.358 1 5 JGBFRO CCN(CC)CC[NH2+]CCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4 ZINC000043120014 563167365 /nfs/dbraw/zinc/16/73/65/563167365.db2.gz IFMWKPXGLNKXBK-UHFFFAOYSA-N 1 0 492.576 3.380 1 5 JGBFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]CCOc4ccccc4[N+](=O)[O-])CC3)c2c1 ZINC000045302718 563186739 /nfs/dbraw/zinc/18/67/39/563186739.db2.gz KZJFLPITQIUVOD-DEOSSOPVSA-N 1 0 466.538 3.318 1 5 JGBFRO C[N@H+](CCCCOc1cccc([N+](=O)[O-])c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049016942 563197370 /nfs/dbraw/zinc/19/73/70/563197370.db2.gz BJHATVOJVIMORR-JOCHJYFZSA-N 1 0 461.469 3.143 1 5 JGBFRO COc1ccc(-n2cc(C(=O)NCC[NH+](C)C)c3nc4c(C)cccc4cc3c2=O)cc1OC ZINC000025998034 563021295 /nfs/dbraw/zinc/02/12/95/563021295.db2.gz GNEBWYREXBRIFC-UHFFFAOYSA-N 1 0 460.534 3.156 1 5 JGBFRO O=[N+]([O-])c1ccccc1CO[C@@H](c1cccc(I)c1)[C@@H]1C[NH2+]CCO1 ZINC000028881245 563084726 /nfs/dbraw/zinc/08/47/26/563084726.db2.gz UHXNRRQHOOUQNZ-ROUUACIJSA-N 1 0 454.264 3.446 1 5 JGBFRO COc1nn(CCOCC[NH+]2CCN(C/C=C/c3ccccc3)CC2)c2ccc([N+](=O)[O-])cc12 ZINC000049803512 563204140 /nfs/dbraw/zinc/20/41/40/563204140.db2.gz HNGOFMPHFBCIGI-VMPITWQZSA-N 1 0 465.554 3.301 1 5 JGBFRO