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]1CCCCN1c1nc2c(c(=O)[nH]1)CC[N@H+](Cc1ccccc1O)C2 ZINC000019496423 539658528 /nfs/dbraw/zinc/65/85/28/539658528.db2.gz ITKMNHJKFJPIHE-CQSZACIVSA-N 1 0 354.454 2.413 40 10 FECBRO C[NH+]1CCN(c2ccc(CNC(=O)c3cccc([N+](=O)[O-])c3)cc2)CC1 ZINC000216925792 523925515 /nfs/dbraw/zinc/92/55/15/523925515.db2.gz SPXFIVRNBMOFBB-UHFFFAOYSA-N 1 0 354.410 2.277 40 10 FECBRO CN1CCCc2cc(C[NH+]3CCC(c4nnc5n4CCNC5)CC3)ccc21 ZINC000019711230 539667589 /nfs/dbraw/zinc/66/75/89/539667589.db2.gz YKHKEGNNVFJMOT-UHFFFAOYSA-N 1 0 366.513 2.143 40 10 FECBRO CN(C)C(=O)N[C@@H]1COC2(C1)CC[NH+](Cc1ccc(N(C)C)cc1)CC2 ZINC000096073268 542990152 /nfs/dbraw/zinc/99/01/52/542990152.db2.gz CKDPGTVVTNJKRU-KRWDZBQOSA-N 1 0 360.502 2.147 40 10 FECBRO C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccccc2O)C3)C1 ZINC000019496605 539658233 /nfs/dbraw/zinc/65/82/33/539658233.db2.gz XAFRBQGPAXGPDU-AWEZNQCLSA-N 1 0 354.454 2.270 40 10 FECBRO COc1ccc(O)c(C[N@@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)c1 ZINC000019551627 539659994 /nfs/dbraw/zinc/65/99/94/539659994.db2.gz PCNBGKNYFNVCJO-UHFFFAOYSA-N 1 0 364.405 2.104 40 10 FECBRO Cc1ccc(CS(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)cc1 ZINC000049740709 540393004 /nfs/dbraw/zinc/39/30/04/540393004.db2.gz QUPLBUMWNQILGL-UHFFFAOYSA-N 1 0 373.522 2.366 40 10 FECBRO CN(C)C(=O)N[C@H]1COC2(C1)CC[NH+](Cc1ccc(N(C)C)cc1)CC2 ZINC000096073269 209106642 /nfs/dbraw/zinc/10/66/42/209106642.db2.gz CKDPGTVVTNJKRU-QGZVFWFLSA-N 1 0 360.502 2.147 40 10 FECBRO COc1cccnc1NC(=S)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000225777589 132286459 /nfs/dbraw/zinc/28/64/59/132286459.db2.gz FDHXWSCMFWPGPE-UHFFFAOYSA-N 1 0 371.510 2.329 40 10 FECBRO COc1cccc([C@@H](NC2=[NH+]CCC=N2)c2cc3c(cc2O)OCO3)c1O ZINC000005956777 539419373 /nfs/dbraw/zinc/41/93/73/539419373.db2.gz KJVXAPMCCRGFHA-QGZVFWFLSA-N 1 0 369.377 2.345 40 10 FECBRO C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2O)CC3)C1 ZINC000012185117 539548264 /nfs/dbraw/zinc/54/82/64/539548264.db2.gz MXESMYOTVAZJQZ-CQSZACIVSA-N 1 0 354.454 2.270 40 10 FECBRO C[NH+](C)CCOC(=O)CCN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000001770392 209391796 /nfs/dbraw/zinc/39/17/96/209391796.db2.gz CXSBICVJYBGJGG-BENRWUELSA-N 1 0 370.521 2.444 40 10 FECBRO CN(C)c1ccc(C[N@@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)cc1 ZINC000019584979 539661734 /nfs/dbraw/zinc/66/17/34/539661734.db2.gz JFWJGIHAMXYOLU-UHFFFAOYSA-N 1 0 361.449 2.456 40 10 FECBRO COc1ccc(C[N@@H+]2CC[C@@H](CO)N(C)c3nc(C)ccc3C2)c(O)c1 ZINC000225494033 548736410 /nfs/dbraw/zinc/73/64/10/548736410.db2.gz MHTNWKCJHGUEMB-KRWDZBQOSA-N 1 0 357.454 2.307 40 10 biogenic,in-vitro FECBRO COc1cccc(OC)c1C(=O)NCc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000049740633 540392842 /nfs/dbraw/zinc/39/28/42/540392842.db2.gz VNNQBJLEAWIVMF-UHFFFAOYSA-N 1 0 369.465 2.386 40 10 FECBRO CN(C)c1ccc(C[NH+]2CCC(c3noc([C@H]4CCC(=O)N4)n3)CC2)cc1 ZINC000012222357 207350539 /nfs/dbraw/zinc/35/05/39/207350539.db2.gz GXLLTFILJKUTTE-QGZVFWFLSA-N 1 0 369.469 2.466 40 10 FECBRO CN(CCO)c1ccc(C[NH2+][C@@H]2CCC(=O)N[C@H]2c2ccccc2F)cc1 ZINC000019586142 211238407 /nfs/dbraw/zinc/23/84/07/211238407.db2.gz NLQCKSZPKZAXOQ-CTNGQTDRSA-N 1 0 371.456 2.364 40 10 FECBRO COc1ccc(CN2CCC[C@H]2c2nc(-c3cncnc3N)no2)c(O)c1 ZINC000035426070 539982395 /nfs/dbraw/zinc/98/23/95/539982395.db2.gz VUQKZAPFSGKMOA-AWEZNQCLSA-N 1 0 368.397 2.160 40 10 biogenic,in-vitro FECBRO CN(C)c1ccc(C[N@@H+]2CC[C@@]3(CC(C(=O)NC4CCC4)=NO3)C2)cc1 ZINC000096074511 222012589 /nfs/dbraw/zinc/01/25/89/222012589.db2.gz WIRSDZLVOWBXCG-HXUWFJFHSA-N 1 0 356.470 2.142 40 10 FECBRO CS/C(=C/c1ccc2ccccc2[n+]1C)N1CCN(CCCO)CC1 ZINC000017174985 211181985 /nfs/dbraw/zinc/18/19/85/211181985.db2.gz XDYWKQMBCXHYQV-UHFFFAOYSA-N 1 0 358.531 2.326 40 10 FECBRO CC1CCN(c2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2O)CC3)CC1 ZINC000012145352 539546949 /nfs/dbraw/zinc/54/69/49/539546949.db2.gz DTHLGLCHAFGSBV-UHFFFAOYSA-N 1 0 354.454 2.270 40 10 FECBRO COc1ccc(NC(=S)NCc2ccc(N3CC[NH+](C)CC3)cc2)cn1 ZINC000225777561 132286661 /nfs/dbraw/zinc/28/66/61/132286661.db2.gz UQAIUGZSGUFQHO-UHFFFAOYSA-N 1 0 371.510 2.329 40 10 FECBRO Cc1cc(=O)n2c(n1)NC(N1CCCCC1)=[NH+][C@@H]2c1ccc(N(C)C)cc1 ZINC000009265116 539499344 /nfs/dbraw/zinc/49/93/44/539499344.db2.gz XYAFPPQWMUZFRE-SFHVURJKSA-N 1 0 366.469 2.432 40 10 FECBRO COc1cccc(C[N@@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)c1O ZINC000019567208 220273532 /nfs/dbraw/zinc/27/35/32/220273532.db2.gz BOZUFQXSRRGFRE-UHFFFAOYSA-N 1 0 364.405 2.104 40 10 FECBRO CN(C)c1ccc(C[NH+]2CCC(c3noc([C@@H]4CCC(=O)N4)n3)CC2)cc1 ZINC000012222356 539550689 /nfs/dbraw/zinc/55/06/89/539550689.db2.gz GXLLTFILJKUTTE-KRWDZBQOSA-N 1 0 369.469 2.466 40 10 FECBRO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccccc2O)C3)C[C@@H](C)O1 ZINC000019497607 539658402 /nfs/dbraw/zinc/65/84/02/539658402.db2.gz VAFDDAVXLLOQIF-ZIAGYGMSSA-N 1 0 370.453 2.060 40 10 FECBRO c1cc(N2CCCC2)ccc1C[NH+]1CCC(c2nnc3n2CCNC3)CC1 ZINC000019711264 220288188 /nfs/dbraw/zinc/28/81/88/220288188.db2.gz SUZQFNBLHUTKQD-UHFFFAOYSA-N 1 0 366.513 2.361 40 10 FECBRO C[NH+]1CCN(c2ccc(CNC(=O)c3ccc([N+](=O)[O-])cc3)cc2)CC1 ZINC000216925667 536421590 /nfs/dbraw/zinc/42/15/90/536421590.db2.gz YIXLRLXSSSKJRJ-UHFFFAOYSA-N 1 0 354.410 2.277 40 10 FECBRO C[NH+](C)CCN(Cc1ccncc1)Cc1ccc(N2CCOCC2)cc1 ZINC000022913787 539702803 /nfs/dbraw/zinc/70/28/03/539702803.db2.gz LMUBNZONXUUWTC-UHFFFAOYSA-N 1 0 354.498 2.482 40 10 FECBRO Cc1cc(=O)n2c(n1)NC(N1CCCCC1)=[NH+][C@H]2c1ccc(N(C)C)cc1 ZINC000009265120 206247380 /nfs/dbraw/zinc/24/73/80/206247380.db2.gz XYAFPPQWMUZFRE-GOSISDBHSA-N 1 0 366.469 2.432 40 10 FECBRO COc1cccc(C[N@@H+]2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)c1O ZINC000019567213 539660978 /nfs/dbraw/zinc/66/09/78/539660978.db2.gz BPDIDDZYCYWLHW-UHFFFAOYSA-N 1 0 364.405 2.104 40 10 FECBRO C[C@H]1CCCN(c2nc3c(c(=O)[nH]2)C[N@H+](Cc2ccccc2O)CC3)C1 ZINC000012185120 539548417 /nfs/dbraw/zinc/54/84/17/539548417.db2.gz MXESMYOTVAZJQZ-AWEZNQCLSA-N 1 0 354.454 2.270 40 10 FECBRO CC1CCN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccccc2O)C3)CC1 ZINC000019496967 539658344 /nfs/dbraw/zinc/65/83/44/539658344.db2.gz CNNISIXGUSBLEH-UHFFFAOYSA-N 1 0 354.454 2.270 40 10 FECBRO C[C@H]1CCCCN1c1nc2c(c(=O)[nH]1)CC[N@H+](Cc1ccccc1O)C2 ZINC000019496424 539658166 /nfs/dbraw/zinc/65/81/66/539658166.db2.gz ITKMNHJKFJPIHE-AWEZNQCLSA-N 1 0 354.454 2.413 40 10 FECBRO COc1ccc(N2CCN(C(=[NH2+])Nc3ccc([N+](=O)[O-])cn3)CC2)cc1 ZINC000225239169 536675660 /nfs/dbraw/zinc/67/56/60/536675660.db2.gz XXQCZPSWBCOILP-UHFFFAOYSA-N 1 0 356.386 2.167 40 10 FECBRO CN(C)c1ccc(C[NH+]2C[C@H]3CN(C(=O)c4ccncc4)C[C@@H]3C2)cc1 ZINC000096245548 209145156 /nfs/dbraw/zinc/14/51/56/209145156.db2.gz LPYSKKSCYDYRFR-OALUTQOASA-N 1 0 350.466 2.352 40 10 FECBRO C[NH+](C)CCOC(=O)CCCN1C(=O)/C(=C\c2ccco2)SC1=S ZINC000005376091 207097459 /nfs/dbraw/zinc/09/74/59/207097459.db2.gz KRVJWUMQEXMFPN-ACCUITESSA-N 1 0 368.480 2.366 40 10 FECBRO COc1ccc(C[N@@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)c(O)c1 ZINC000019551832 539659847 /nfs/dbraw/zinc/65/98/47/539659847.db2.gz BULJDZWKMAMGEO-UHFFFAOYSA-N 1 0 364.405 2.104 40 10 FECBRO CCN(CC)c1ccc(C[N@@H+]2CCc3nc(C)[nH]c(=O)c3C2)c(OC)c1 ZINC000012117855 207339194 /nfs/dbraw/zinc/33/91/94/207339194.db2.gz XOLTUTHCYWAOAS-UHFFFAOYSA-N 1 0 356.470 2.491 40 10 FECBRO CN(C)c1ccc(C[N@@H+]2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)cc1 ZINC000019584981 539662166 /nfs/dbraw/zinc/66/21/66/539662166.db2.gz NHYMEVJLQZDARQ-UHFFFAOYSA-N 1 0 361.449 2.456 40 10 FECBRO CC(=O)N1CCCC[C@@H]2[C@H]1CC[N@@H+]2Cc1ccc(N2CCOCC2)cc1 ZINC000019712517 539667214 /nfs/dbraw/zinc/66/72/14/539667214.db2.gz DIFHPTZQGNYCHE-NHCUHLMSSA-N 1 0 357.498 2.499 40 10 FECBRO Cc1cccc(CS(=O)(=O)NCc2ccc(N3CC[NH+](C)CC3)cc2)c1 ZINC000049740708 540392900 /nfs/dbraw/zinc/39/29/00/540392900.db2.gz CGWKTTWTPMKCMK-UHFFFAOYSA-N 1 0 373.522 2.366 40 10 FECBRO COc1cccc([C@H](NC2=[NH+]CCC=N2)c2cc3c(cc2O)OCO3)c1O ZINC000006424699 207140250 /nfs/dbraw/zinc/14/02/50/207140250.db2.gz KJVXAPMCCRGFHA-KRWDZBQOSA-N 1 0 369.377 2.345 40 10 FECBRO O=C(c1cc(CC2([NH2+]Cc3ccccc3O)COC2)no1)N1CCCCC1 ZINC000067898514 541526385 /nfs/dbraw/zinc/52/63/85/541526385.db2.gz FZGGYLXPAQSWBQ-UHFFFAOYSA-N 1 0 371.437 2.108 40 10 biogenic,in-vitro FECBRO CN(C)c1ccc(C[NH+]2C[C@@H]3CN(C(=O)c4ccncc4)C[C@H]3C2)cc1 ZINC000096245549 209145101 /nfs/dbraw/zinc/14/51/01/209145101.db2.gz LPYSKKSCYDYRFR-RTBURBONSA-N 1 0 350.466 2.352 40 10 FECBRO C[NH+]1CCN(c2ccc(CNC(=O)Cc3ccccc3[N+](=O)[O-])cc2)CC1 ZINC000216931076 523925639 /nfs/dbraw/zinc/92/56/39/523925639.db2.gz GRDKIMOQJZSHBL-UHFFFAOYSA-N 1 0 368.437 2.206 40 10 FECBRO COc1ccc(C[N@H+]2CCc3nc4ccccc4c(=O)n3CC2)c(O)c1 ZINC000019551844 211231078 /nfs/dbraw/zinc/23/10/78/211231078.db2.gz AZXQISPECCYNMO-UHFFFAOYSA-N 1 0 351.406 2.169 40 10 FECBRO CN(C)c1ccc(C[N@@H+]2CC[C@]3(CC(C(=O)NC4CCC4)=NO3)C2)cc1 ZINC000096074510 222011990 /nfs/dbraw/zinc/01/19/90/222011990.db2.gz WIRSDZLVOWBXCG-FQEVSTJZSA-N 1 0 356.470 2.142 40 10 FECBRO CN(C)c1ccc(C[N@H+]2C[C@H]3CN(C(=O)c4ccncc4)C[C@H]3C2)cc1 ZINC000096245547 222100808 /nfs/dbraw/zinc/10/08/08/222100808.db2.gz LPYSKKSCYDYRFR-KDURUIRLSA-N 1 0 350.466 2.352 40 10 FECBRO COCCc1ncc(C[N@@H+]2CCCN(c3ccc(OC)cc3)CC2)cn1 ZINC000012148154 539546884 /nfs/dbraw/zinc/54/68/84/539546884.db2.gz DRNZHVYVGQPFRN-UHFFFAOYSA-N 1 0 356.470 2.386 40 10 FECBRO Oc1ccccc1C[N@H+]1[C@@H]2CC[C@H]1Cc1nc(N3CCOCC3)ncc12 ZINC000013266952 539585609 /nfs/dbraw/zinc/58/56/09/539585609.db2.gz NTVUYYLINIMMOS-MAUKXSAKSA-N 1 0 352.438 2.281 40 10 FECBRO COc1ccc(C[N@@H+]2CCc3nc(-c4ccncc4)[nH]c(=O)c3C2)c(O)c1 ZINC000019551836 220270867 /nfs/dbraw/zinc/27/08/67/220270867.db2.gz OCSNEMFCHZNGLB-UHFFFAOYSA-N 1 0 364.405 2.104 40 10 FECBRO C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccccc2O)C3)C1 ZINC000019496604 539658905 /nfs/dbraw/zinc/65/89/05/539658905.db2.gz XAFRBQGPAXGPDU-CQSZACIVSA-N 1 0 354.454 2.270 40 10 FECBRO Oc1ccccc1C[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](Sc2ccccc2)[C@H]1O ZINC000020463743 220327631 /nfs/dbraw/zinc/32/76/31/220327631.db2.gz AGUBEXLUYDPTRA-UJWQCDCRSA-N 1 0 359.447 2.127 40 10 biogenic,in-vitro FECBRO COc1ccc(N2CCN(C(=[NH2+])Nc3ncccc3[N+](=O)[O-])CC2)cc1 ZINC000225245929 536675572 /nfs/dbraw/zinc/67/55/72/536675572.db2.gz LXIRMZXRXPACSU-UHFFFAOYSA-N 1 0 356.386 2.167 40 10 FECBRO