smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1[nH]c([C@@H]2c3[nH+]c(N)[nH]c3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c[nH]2)c[nH+]1 ZINC000003914233 561684415 /nfs/dbraw/zinc/68/44/15/561684415.db2.gz DMMLTRAQSJWUHT-OGTWGDGJSA-N 2 1 620.310 2.259 1 0 KEAFMP Nc1[nH]cc([C@@H]2c3[nH]c(N)[nH+]c3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c[nH]2)[nH+]1 ZINC000003914233 561684413 /nfs/dbraw/zinc/68/44/13/561684413.db2.gz DMMLTRAQSJWUHT-OGTWGDGJSA-N 2 1 620.310 2.259 1 0 KEAFMP COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)[N@H+]1CCC([C@H](C)NC(=O)[C@H](C)[NH3+])=C[C@@H](Cc2ccccc2)C1)C(C)C)C(C)C ZINC000003942377 561689460 /nfs/dbraw/zinc/68/94/60/561689460.db2.gz AAROLUGLGDXGEZ-CFILSVQKSA-N 2 1 585.790 2.172 1 0 in-vitro KEAFMP O=C1Cn2c(Cl)cnc(c2=O)N[C@@H](Cc2ccccc2)C[NH2+]CCC[NH2+]CCc2ccccc2CN1 ZINC000003991144 561693460 /nfs/dbraw/zinc/69/34/60/561693460.db2.gz LYVSCNRRXJZCRV-QHCPKHFHSA-N 2 1 509.054 2.362 1 0 in-vitro KEAFMP COc1cc2nc3c(c4c2c(c1OC)N(C(=O)CN1CC[NH+](C)CC1)CC4)Cc1cc(OCC[NH3+])ccc1-3 ZINC000027189867 561843303 /nfs/dbraw/zinc/84/33/03/561843303.db2.gz JBLRYSOOUMSLIX-UHFFFAOYSA-N 2 1 517.630 2.297 1 0 KEAFMP Cc1[nH+]ccn1CCCCc1ccc(CC(=O)N[C@@H](CO)C(=O)N[C@@H](CSCC[NH3+])C(=O)NCCC2CCCCC2)cc1 ZINC000027214291 561847912 /nfs/dbraw/zinc/84/79/12/561847912.db2.gz AWQXQJJYEZZVIV-VMPREFPWSA-N 2 1 614.857 2.497 1 0 KEAFMP C[NH+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@@H+](C)CC[C@]41[C@@]3(O)C2 ZINC000027979022 561891455 /nfs/dbraw/zinc/89/14/55/561891455.db2.gz ASOVJVGZJDVADR-UCDXVGGRSA-N 2 1 581.669 2.264 1 0 KEAFMP COc1cc2nc3c(c4c2c(c1OC)N(C(=O)CN1CC[NH+](C)CC1)CC4)CCc1cc(OCC[NH3+])ccc1-3 ZINC000028013245 561896657 /nfs/dbraw/zinc/89/66/57/561896657.db2.gz MJRREZQBVZMNED-UHFFFAOYSA-N 2 1 531.657 2.492 1 0 KEAFMP CS(=O)(=O)N(CC[NH3+])c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000028334362 561913116 /nfs/dbraw/zinc/91/31/16/561913116.db2.gz SLQLDOVHTAKIPG-WUFINQPMSA-N 2 1 639.222 2.155 1 0 KEAFMP O=C(NCC1CC[NH+](CCCS(=O)(=O)N2CC[NH+](C3CCCC3)CC2)CC1)c1cccc2c1OCCO2 ZINC000028335236 561913204 /nfs/dbraw/zinc/91/32/04/561913204.db2.gz RXJPERJYABKLTI-UHFFFAOYSA-N 2 1 534.723 2.180 1 0 KEAFMP CC[C@@H](C)[NH+]1CCN(S(=O)(=O)CCC[NH+]2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1 ZINC000028344313 561914639 /nfs/dbraw/zinc/91/46/39/561914639.db2.gz ONKRAVFZJYGKKQ-OAQYLSRUSA-N 2 1 522.712 2.036 1 0 KEAFMP CC[C@H](C)[NH+]1CCN(S(=O)(=O)CCC[NH+]2CCC(CNC(=O)c3cccc4c3OCCO4)CC2)CC1 ZINC000028344320 561914644 /nfs/dbraw/zinc/91/46/44/561914644.db2.gz ONKRAVFZJYGKKQ-NRFANRHFSA-N 2 1 522.712 2.036 1 0 KEAFMP [NH3+]CCNCc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000028380288 561919973 /nfs/dbraw/zinc/91/99/73/561919973.db2.gz XIQYNRJWSQZLRE-FQLXRVMXSA-N 2 1 575.157 2.479 1 0 KEAFMP C[C@H](c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC[NH3+])CC1)N1CC[NH+](C)CC1 ZINC000028396694 561923174 /nfs/dbraw/zinc/92/31/74/561923174.db2.gz VYQGKUHPQRKBNX-ATIYNZHBSA-N 2 1 541.140 2.373 1 0 KEAFMP C[C@@H](c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC[NH3+])CC1)N1CC[NH+](C)CC1 ZINC000028396699 561923179 /nfs/dbraw/zinc/92/31/79/561923179.db2.gz VYQGKUHPQRKBNX-BKMJKUGQSA-N 2 1 541.140 2.373 1 0 KEAFMP [NH3+]CCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CC[NH+](C2(CNC(=O)C3=CNCC=C3)CCCCC2)CC1 ZINC000028457864 561924282 /nfs/dbraw/zinc/92/42/82/561924282.db2.gz ZDBJYKUEQIMUKL-RUZDIDTESA-N 2 1 591.584 2.376 1 0 KEAFMP CC(=[NH2+])Nc1cc(C(=O)Nc2cc(C(=O)Nc3cc(C(=O)NCCC[NH+]4CCOCC4)n(C)c3)n(C)c2)n(C)c1 ZINC000028864298 561973080 /nfs/dbraw/zinc/97/30/80/561973080.db2.gz KJDACKJEBDQPTM-UHFFFAOYSA-N 2 1 551.652 2.068 1 0 KEAFMP [NH3+][C@@H]1C[C@H]([NH3+])CN(c2cc(Nc3ccc(NC(=O)c4ccc5ccccc5c4[O-])cc3)nc(N3C[C@H]([NH3+])C[C@H]([NH3+])C3)n2)C1 ZINC000029048797 561993697 /nfs/dbraw/zinc/99/36/97/561993697.db2.gz RDXQFAJPUUJNLE-COPRSSIGSA-N 3 1 582.713 2.061 1 0 KEAFMP [NH3+]CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000029307542 562011823 /nfs/dbraw/zinc/01/18/23/562011823.db2.gz YUBVMRWUYHONDP-ZQUSMLRHSA-N 2 1 650.776 2.373 1 0 KEAFMP C[NH+](C)CCN(CC[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21)C(=O)CCOCCc1ccccc1 ZINC000034873429 562043742 /nfs/dbraw/zinc/04/37/42/562043742.db2.gz KFFHPHUPVZQMDB-UHFFFAOYSA-N 2 1 500.665 2.467 1 0 KEAFMP COc1cc2[nH+]c(N3CCC([N@H+]4CCC[C@H](CO)C4)CC3)nc(NC3CCS(=O)(=O)CC3)c2cc1OC ZINC000040429132 562076690 /nfs/dbraw/zinc/07/66/90/562076690.db2.gz QQIBCGYSHGHDJH-SFHVURJKSA-N 2 1 533.695 2.309 1 0 KEAFMP COc1cc2[nH+]c(N3CCC([N@@H+]4CCC[C@H](CO)C4)CC3)nc(NC3CCS(=O)(=O)CC3)c2cc1OC ZINC000040429132 562076689 /nfs/dbraw/zinc/07/66/89/562076689.db2.gz QQIBCGYSHGHDJH-SFHVURJKSA-N 2 1 533.695 2.309 1 0 KEAFMP COc1cc2[nH+]c(N3CCC([N@H+]4CCC[C@@H](CO)C4)CC3)nc(NC3CCS(=O)(=O)CC3)c2cc1OC ZINC000040429134 562076735 /nfs/dbraw/zinc/07/67/35/562076735.db2.gz QQIBCGYSHGHDJH-GOSISDBHSA-N 2 1 533.695 2.309 1 0 KEAFMP COc1cc2[nH+]c(N3CCC([N@@H+]4CCC[C@@H](CO)C4)CC3)nc(NC3CCS(=O)(=O)CC3)c2cc1OC ZINC000040429134 562076733 /nfs/dbraw/zinc/07/67/33/562076733.db2.gz QQIBCGYSHGHDJH-GOSISDBHSA-N 2 1 533.695 2.309 1 0 KEAFMP Nc1[nH]c([C@H]2c3[nH+]c(N)[nH]c3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c[nH]2)c[nH+]1 ZINC000044359788 562655518 /nfs/dbraw/zinc/65/55/18/562655518.db2.gz DMMLTRAQSJWUHT-KSYCPYKJSA-N 2 1 620.310 2.259 1 0 KEAFMP Nc1[nH]cc([C@H]2c3[nH]c(N)[nH+]c3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c[nH]2)[nH+]1 ZINC000044359788 562655517 /nfs/dbraw/zinc/65/55/17/562655517.db2.gz DMMLTRAQSJWUHT-KSYCPYKJSA-N 2 1 620.310 2.259 1 0 KEAFMP CCN(CCCNC(=S)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])Cc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O ZINC000049775794 562679232 /nfs/dbraw/zinc/67/92/32/562679232.db2.gz WBHHUIVQRYYJNQ-UHFFFAOYSA-N 3 1 614.909 2.312 1 0 KEAFMP CC[N@@H+](CCCNC(=S)NCCC[NH2+]CCCC[NH2+]CCC[NH3+])Cc1nc2c(c3ccccc3nc2N)n1CC(C)(C)O ZINC000049775794 562679231 /nfs/dbraw/zinc/67/92/31/562679231.db2.gz WBHHUIVQRYYJNQ-UHFFFAOYSA-N 4 1 614.909 2.312 1 0 KEAFMP NC(=[NH2+])NCCNC(=O)[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1 ZINC000049776359 562679436 /nfs/dbraw/zinc/67/94/36/562679436.db2.gz XJNKMZCGJSOFTK-KMKAFXEASA-N 2 1 661.807 2.367 1 0 KEAFMP COc1cc2c(cc1OCCN(C)CC[NH+](C)C)nc(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058568306 562699459 /nfs/dbraw/zinc/69/94/59/562699459.db2.gz AYPNTBYXEPWTIY-UHFFFAOYSA-N 3 1 528.746 2.159 1 0 KEAFMP COc1cc2c(cc1OCCCN1CCOCC1)nc(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058569076 562699546 /nfs/dbraw/zinc/69/95/46/562699546.db2.gz WUGAIKUDKBPNMJ-UHFFFAOYSA-N 2 1 527.714 2.388 1 0 KEAFMP O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+]CCS(=O)(=O)CCC[NH2+]CCc1cccc(Cl)c1)ccc2O ZINC000072177797 562731886 /nfs/dbraw/zinc/73/18/86/562731886.db2.gz HMSZGAMZVAVPLW-IBGZPJMESA-N 2 1 514.069 2.209 1 0 KEAFMP CC[C@@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H]([NH3+])C[NH2+]2)C1=O ZINC000073164890 562734331 /nfs/dbraw/zinc/73/43/31/562734331.db2.gz XOYZPRDIMSHLPA-LKXUBEQSSA-N 2 1 613.750 2.197 1 0 KEAFMP CC[C@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H]([NH3+])C[NH2+]2)C1=O ZINC000073164895 562734395 /nfs/dbraw/zinc/73/43/95/562734395.db2.gz XOYZPRDIMSHLPA-JHZZEQPASA-N 2 1 613.750 2.197 1 0 KEAFMP CC[C@@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H]([NH3+])C[NH2+]2)C1=O ZINC000073164899 562734401 /nfs/dbraw/zinc/73/44/01/562734401.db2.gz XOYZPRDIMSHLPA-MDTHDYQLSA-N 2 1 613.750 2.197 1 0 KEAFMP CC[C@H](C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@H]([NH3+])C[NH2+]2)C1=O ZINC000073164902 562734403 /nfs/dbraw/zinc/73/44/03/562734403.db2.gz XOYZPRDIMSHLPA-JYFGQWJXSA-N 2 1 613.750 2.197 1 0 KEAFMP COc1cc(CC[C@H](C[C@@H](O)[C@@H]2CC[C@@H]3C[N@@H+]4C[C@@H]5C[C@@H](CN(C5)C[NH+]=C(N)NC[C@H]3C2)C4)OC(C)=O)ccc1O ZINC000085628313 560068756 /nfs/dbraw/zinc/06/87/56/560068756.db2.gz MOHMIBXSFQGSPM-BLPQFLIYSA-N 2 1 571.763 2.387 1 0 biogenic,in-vitro KEAFMP CC(=O)O[C@H](CCc1ccc(O)c(OC2CC[NH2+]CC2)c1)C[C@@H](O)CC[C@H]1CC[N@@H+]2C[C@@H]3C[C@@H](CN(C3)C[NH+]=C(N)NC1)C2 ZINC000085639204 565166513 /nfs/dbraw/zinc/16/65/13/565166513.db2.gz VMYDHDHEQJWRFU-NEOPOEGOSA-N 2 1 614.832 2.264 1 0 biogenic,in-vitro KEAFMP COc1cc(CC[C@H](C[C@@H](O)CC[C@H]2CC[N@@H+]3C[C@@H]4C[C@@H](CN(C4)C[NH+]=C(N)NC2)C3)OC(C)=O)ccc1O ZINC000085639221 560067511 /nfs/dbraw/zinc/06/75/11/560067511.db2.gz BWURNWBZXUTJSW-HEXNFIEUSA-N 2 1 545.725 2.141 1 0 biogenic,in-vitro KEAFMP C[N@@H+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000089469826 562753634 /nfs/dbraw/zinc/75/36/34/562753634.db2.gz SXZVJXPNQRTMDB-GECPAALWSA-N 2 1 511.627 2.074 1 0 KEAFMP C[N@H+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000089469826 562753633 /nfs/dbraw/zinc/75/36/33/562753633.db2.gz SXZVJXPNQRTMDB-GECPAALWSA-N 2 1 511.627 2.074 1 0 KEAFMP C[N@@H+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000089469830 562753640 /nfs/dbraw/zinc/75/36/40/562753640.db2.gz SXZVJXPNQRTMDB-FBHSLPMESA-N 2 1 511.627 2.074 1 0 KEAFMP C[N@H+](CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000089469830 562753639 /nfs/dbraw/zinc/75/36/39/562753639.db2.gz SXZVJXPNQRTMDB-FBHSLPMESA-N 2 1 511.627 2.074 1 0 KEAFMP COc1cc(-c2cc(OC)c(O)c3c2C[C@H]2[C@H]4C[C@@H](OC)[C@H](NS(C)(=O)=O)C[C@@]34CC[N@H+]2C)c2c(c1O)[C@@]13CC[NH+](C)[C@@H](C2)[C@H]1C[C@@H](OC)[C@H](NS(C)(=O)=O)C3 ZINC000095548721 562759433 /nfs/dbraw/zinc/75/94/33/562759433.db2.gz KRGPXIQYFADPQS-TWHOAWRTSA-N 2 1 819.056 2.464 1 0 KEAFMP NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(NC(N)=[NH2+])cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1 ZINC000095552412 562760612 /nfs/dbraw/zinc/76/06/12/562760612.db2.gz IZYXKQNGMBFGAC-ZDCRTTOTSA-N 2 1 690.853 2.321 1 0 KEAFMP NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@@H](N)Cc1ccc(NC(N)=[NH2+])cc1)C(=O)NCc1ccccc1 ZINC000095554368 562761222 /nfs/dbraw/zinc/76/12/22/562761222.db2.gz XQNOFWOWYTYVID-ZDCRTTOTSA-N 2 1 690.853 2.321 1 0 KEAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@H+]2C[C@H]1C(=O)N[C@@H]1CCC(=O)c2ccccc21)C1CCCCC1 ZINC000095593121 562776145 /nfs/dbraw/zinc/77/61/45/562776145.db2.gz IGXOJMRPLSENQA-XXQBKKMUSA-N 2 1 537.705 2.169 1 0 KEAFMP NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CC[NH+](CC3)CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1 ZINC000095593581 562776297 /nfs/dbraw/zinc/77/62/97/562776297.db2.gz VGPDGESAAIVXNO-QPPIDDCLSA-N 2 1 822.005 2.334 1 0 KEAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@H+]2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1 ZINC000095594587 562776503 /nfs/dbraw/zinc/77/65/03/562776503.db2.gz MLZKFPXFMPNAJV-HXMYXVSTSA-N 2 1 561.674 2.220 1 0 KEAFMP NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CC[NH+](CC3)CCC(=O)Nc3cccc(c3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1 ZINC000095594779 562776552 /nfs/dbraw/zinc/77/65/52/562776552.db2.gz MUPOOEYBTKHNTC-QPPIDDCLSA-N 2 1 822.005 2.334 1 0 KEAFMP NC(=[NH2+])NCC[C@@H]([NH3+])C(=O)NCCCCCCCC[NH2+]CCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)c1c[nH]c2ccccc21 ZINC000095594836 562776550 /nfs/dbraw/zinc/77/65/50/562776550.db2.gz YCOKHAVJXYWKKF-NSJVFKKDSA-N 3 1 679.867 2.122 1 0 KEAFMP NC(=[NH2+])NCC[C@@H]([NH3+])C(=O)NCCCCC[NH2+]CCCCCCCNC(=O)[C@@H](NC(=O)Cc1ccc(O)cc1O)c1c[nH]c2ccccc21 ZINC000095596373 562776958 /nfs/dbraw/zinc/77/69/58/562776958.db2.gz FEZLLOGEGFNFBX-NSJVFKKDSA-N 3 1 679.867 2.122 1 0 KEAFMP NC(=[NH2+])c1ccc(CNC(=O)[C@@H]2Cc3cccc(c3)NC(=O)CC[NH+]3CCN(CC3)CCC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1 ZINC000095596485 562776982 /nfs/dbraw/zinc/77/69/82/562776982.db2.gz DOEPKHLCEFPBEX-QPPIDDCLSA-N 2 1 822.005 2.334 1 0 KEAFMP CCO[C@@H]1C[C@@H]2CN(C(=O)[C@@H](NC(=O)[C@H](C)[NH2+]C)C3CCC(F)(F)CC3)[C@H](C(=O)N[C@@H]3CCOc4ccccc43)C[N@H+]2C1 ZINC000095597784 562777298 /nfs/dbraw/zinc/77/72/98/562777298.db2.gz WQLHYSFOEZZZDD-QAPMSZJWSA-N 2 1 605.727 2.235 1 0 in-vitro KEAFMP C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2CCC[N@H+]2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCC(F)(F)CC1 ZINC000095598380 562777419 /nfs/dbraw/zinc/77/74/19/562777419.db2.gz MLZKFPXFMPNAJV-IMZPRDNVSA-N 2 1 561.674 2.220 1 0 KEAFMP NC(=[NH2+])N1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000096299285 562796172 /nfs/dbraw/zinc/79/61/72/562796172.db2.gz SJJIMQDQSSJWDN-RUCLRZJRSA-N 2 1 649.748 2.308 1 0 KEAFMP CC[C@H]([NH2+]C)C(=O)N[C@H](C(=O)N1C[C@H]2CCC[N@H+]2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)C1CCCCC1 ZINC000098208138 562805977 /nfs/dbraw/zinc/80/59/77/562805977.db2.gz MPXBKLQSQUXEDB-DPURIWRLSA-N 2 1 539.721 2.365 1 0 in-vitro KEAFMP C[N@@H+](CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000103295982 562824552 /nfs/dbraw/zinc/82/45/52/562824552.db2.gz TVKJKKLGQJCFQK-GSTLAZBSSA-N 2 1 558.639 2.493 1 0 KEAFMP C[N@H+](CCCNC(=O)OCC1c2ccccc2-c2ccccc21)C[C@H]1O[C@@H](n2ccc3c2nc[nH+]c3N)[C@H](O)[C@@H]1O ZINC000103295982 562824551 /nfs/dbraw/zinc/82/45/51/562824551.db2.gz TVKJKKLGQJCFQK-GSTLAZBSSA-N 2 1 558.639 2.493 1 0 KEAFMP CC(C)(C)c1ccc(-c2nc(C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc3ccccc3)c[nH]2)cc1 ZINC000103297970 562824740 /nfs/dbraw/zinc/82/47/40/562824740.db2.gz XDSSOYNBZPHJKC-ZEQRLZLVSA-N 2 1 532.693 2.308 1 0 KEAFMP NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H]([NH3+])Cc1c[nH]c(-c2cccc3ccccc32)n1)C(=O)NCc1ccccc1 ZINC000103297975 562824676 /nfs/dbraw/zinc/82/46/76/562824676.db2.gz SBWJNBZDILTZNB-DQEYMECFSA-N 2 1 526.645 2.164 1 0 KEAFMP C[NH+]1CCC(OCC[N@H+]2CCC[C@H](n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)C2)CC1 ZINC000112940455 562825588 /nfs/dbraw/zinc/82/55/88/562825588.db2.gz ADDKHACIHJBWDD-NRFANRHFSA-N 2 1 557.717 2.058 1 0 KEAFMP C[NH+]1CCC(OCC[N@@H+]2CCC[C@H](n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)C2)CC1 ZINC000112940455 562825587 /nfs/dbraw/zinc/82/55/87/562825587.db2.gz ADDKHACIHJBWDD-NRFANRHFSA-N 2 1 557.717 2.058 1 0 KEAFMP C[N@@H+](CCO)CCOc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CC[NH+](C)CC5)cc4c3)n2)c1 ZINC000145266267 562836975 /nfs/dbraw/zinc/83/69/75/562836975.db2.gz PAKQGBPCPDFGNM-UHFFFAOYSA-N 2 1 530.633 2.454 1 0 KEAFMP C[N@H+](CCO)CCOc1ccnc(-c2ccnc(Nc3ccc4[nH]c(C(=O)N5CC[NH+](C)CC5)cc4c3)n2)c1 ZINC000145266267 562836974 /nfs/dbraw/zinc/83/69/74/562836974.db2.gz PAKQGBPCPDFGNM-UHFFFAOYSA-N 2 1 530.633 2.454 1 0 KEAFMP O=C([C@@H]1CCC[N@H+](Cc2ccc(C[NH+]3CCC[C@H](C(=O)N4CCN(c5ncccn5)CC4)C3)cc2)C1)N1CCN(c2ncccn2)CC1 ZINC000150523952 562843678 /nfs/dbraw/zinc/84/36/78/562843678.db2.gz VBXLHCSMBGMAME-MEKGRNQZSA-N 2 1 652.848 2.388 1 0 KEAFMP O=C([C@@H]1CCC[N@@H+](Cc2ccc(C[NH+]3CCC[C@H](C(=O)N4CCN(c5ncccn5)CC4)C3)cc2)C1)N1CCN(c2ncccn2)CC1 ZINC000150523952 562843677 /nfs/dbraw/zinc/84/36/77/562843677.db2.gz VBXLHCSMBGMAME-MEKGRNQZSA-N 2 1 652.848 2.388 1 0 KEAFMP O=C([C@@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@H](C(=O)N4CCN(c5ncccn5)CC4)C3)cc2)C1)N1CCN(c2ncccn2)CC1 ZINC000150523952 562843676 /nfs/dbraw/zinc/84/36/76/562843676.db2.gz VBXLHCSMBGMAME-MEKGRNQZSA-N 2 1 652.848 2.388 1 0 KEAFMP O=C([C@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@H](C(=O)N4CCN(c5ncccn5)CC4)C3)cc2)C1)N1CCN(c2ncccn2)CC1 ZINC000150523956 562843680 /nfs/dbraw/zinc/84/36/80/562843680.db2.gz VBXLHCSMBGMAME-ACHIHNKUSA-N 2 1 652.848 2.388 1 0 KEAFMP O=C([C@@H]1CCC[NH+](Cc2ccc(C[N@@H+]3CCC[C@@H](C(=O)N4CCN(c5ncccn5)CC4)C3)cc2)C1)N1CCN(c2ncccn2)CC1 ZINC000169318868 562856127 /nfs/dbraw/zinc/85/61/27/562856127.db2.gz VBXLHCSMBGMAME-ROJLCIKYSA-N 2 1 652.848 2.388 1 0 KEAFMP CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NCCO)[C@@H]1O)[C@@H]32 ZINC000169330924 562858823 /nfs/dbraw/zinc/85/88/23/562858823.db2.gz AJUBQFITBGMEDN-ICJOCJBCSA-N 2 1 797.994 2.356 1 0 KEAFMP CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[NH+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NCCO)[C@@H]1O)[C@@H]32 ZINC000169330924 562858822 /nfs/dbraw/zinc/85/88/22/562858822.db2.gz AJUBQFITBGMEDN-ICJOCJBCSA-N 2 1 797.994 2.356 1 0 KEAFMP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)NCCO)[C@@H]1O)[C@@H]32 ZINC000169330924 562858821 /nfs/dbraw/zinc/85/88/21/562858821.db2.gz AJUBQFITBGMEDN-ICJOCJBCSA-N 2 1 797.994 2.356 1 0 KEAFMP N=C1NC([C@]2([NH3+])CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[NH+]4CC3CC3)[C@H]2O6)=N[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@H+]3CC1CC1)[C@H]2O5 ZINC000169369267 562864687 /nfs/dbraw/zinc/86/46/87/562864687.db2.gz UPCDLAYRPHHNOB-UCIDPRHPSA-N 3 1 734.898 2.132 1 0 KEAFMP N=C1NC([C@]2([NH3+])CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[NH+]4CC3CC3)[C@H]2O6)=N[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]3CC1CC1)[C@H]2O5 ZINC000169369267 562864686 /nfs/dbraw/zinc/86/46/86/562864686.db2.gz UPCDLAYRPHHNOB-UCIDPRHPSA-N 3 1 734.898 2.132 1 0 KEAFMP N=C1NC([C@]2([NH3+])CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@H]2O6)=N[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[NH+]3CC1CC1)[C@H]2O5 ZINC000169369267 562864685 /nfs/dbraw/zinc/86/46/85/562864685.db2.gz UPCDLAYRPHHNOB-UCIDPRHPSA-N 3 1 734.898 2.132 1 0 KEAFMP N=C1NC([C@]2([NH3+])CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]2O6)=N[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[NH+]3CC1CC1)[C@H]2O5 ZINC000169369267 562864684 /nfs/dbraw/zinc/86/46/84/562864684.db2.gz UPCDLAYRPHHNOB-UCIDPRHPSA-N 3 1 734.898 2.132 1 0 KEAFMP N=C1NC([C@]2(N)CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[NH+]4CC3CC3)[C@H]2O6)=N[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@H+]3CC1CC1)[C@H]2O5 ZINC000169369267 562864683 /nfs/dbraw/zinc/86/46/83/562864683.db2.gz UPCDLAYRPHHNOB-UCIDPRHPSA-N 2 1 734.898 2.132 1 0 KEAFMP N=C1NC([C@]2(N)CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[NH+]4CC3CC3)[C@H]2O6)=N[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]3CC1CC1)[C@H]2O5 ZINC000169369267 562864682 /nfs/dbraw/zinc/86/46/82/562864682.db2.gz UPCDLAYRPHHNOB-UCIDPRHPSA-N 2 1 734.898 2.132 1 0 KEAFMP N=C1NC([C@]2(N)CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@H+]4CC3CC3)[C@H]2O6)=N[C@]12CC[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[NH+]3CC1CC1)[C@H]2O5 ZINC000169369267 562864681 /nfs/dbraw/zinc/86/46/81/562864681.db2.gz UPCDLAYRPHHNOB-UCIDPRHPSA-N 2 1 734.898 2.132 1 0 KEAFMP CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5 ZINC000221211275 562878854 /nfs/dbraw/zinc/87/88/54/562878854.db2.gz RIFJSRCAHFYBAU-WNOCNRGZSA-N 2 1 533.673 2.026 1 0 KEAFMP CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H]([NH3+])Cc1c[nH]cn1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1CC1CC1)[C@H]2O5 ZINC000221211275 562878853 /nfs/dbraw/zinc/87/88/53/562878853.db2.gz RIFJSRCAHFYBAU-WNOCNRGZSA-N 2 1 533.673 2.026 1 0 KEAFMP CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H]([NH3+])Cc1cnc[nH]1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5 ZINC000221211275 562878852 /nfs/dbraw/zinc/87/88/52/562878852.db2.gz RIFJSRCAHFYBAU-WNOCNRGZSA-N 2 1 533.673 2.026 1 0 KEAFMP CCCC[C@H](NC(=O)[C@H]1CC[C@H]2c3[nH]c4ccccc4c3CC[N@H+]2C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@@H]([NH3+])C[C@H]1C(N)=O ZINC000299859120 562892591 /nfs/dbraw/zinc/89/25/91/562892591.db2.gz HNQHMECPKRTTRV-IEJKQUADSA-N 2 1 659.807 2.432 1 0 KEAFMP CCCC[C@H](NC(=O)[C@H]1CC[C@H]2c3[nH]c4ccccc4c3CC[N@@H+]2C1)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1C[C@@H]([NH3+])C[C@H]1C(N)=O ZINC000299859120 562892590 /nfs/dbraw/zinc/89/25/90/562892590.db2.gz HNQHMECPKRTTRV-IEJKQUADSA-N 2 1 659.807 2.432 1 0 KEAFMP C[NH+]1CCN(CCCC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN2S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)[C@@H]34)CC1 ZINC000474604645 562905294 /nfs/dbraw/zinc/90/52/94/562905294.db2.gz DKZVZCLTGLJNBN-FDBFMKMFSA-N 2 1 552.807 2.371 1 0 KEAFMP C[NH+]1CCN(CCCC[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN2S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)[C@@H]34)CC1 ZINC000474604645 562905293 /nfs/dbraw/zinc/90/52/93/562905293.db2.gz DKZVZCLTGLJNBN-FDBFMKMFSA-N 2 1 552.807 2.371 1 0 KEAFMP CN1CC[NH+](CCCC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN2S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)[C@@H]34)CC1 ZINC000474604645 562905292 /nfs/dbraw/zinc/90/52/92/562905292.db2.gz DKZVZCLTGLJNBN-FDBFMKMFSA-N 2 1 552.807 2.371 1 0 KEAFMP C[NH+]1CCN(C(=O)N[C@@H](CCCCNC(N)=[NH2+])C(=O)N[C@H](C=CS(=O)(=O)c2ccccc2)CCc2ccccc2)CC1 ZINC000653735544 562909643 /nfs/dbraw/zinc/90/96/43/562909643.db2.gz JTWHTZKZQQVQIN-GTBTXRJPSA-N 2 1 597.786 2.071 1 0 KEAFMP CC(C)Cc1nn(C)c(=O)c2c1cn(Cc1cc[nH+]c(NCCCCCNC(=O)[C@@H]([NH3+])CCC(N)=O)c1)c2SCCCO ZINC000653905132 562917566 /nfs/dbraw/zinc/91/75/66/562917566.db2.gz CPRQBHKSSZWVHI-QHCPKHFHSA-N 2 1 614.817 2.143 1 0 KEAFMP CCc1[nH+]c2ccc(C(=O)N3CCN(S(=O)(=O)CC)CC3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061902902 562702989 /nfs/dbraw/zinc/70/29/89/562702989.db2.gz VSGYFRCHNMPNDQ-UHFFFAOYSA-N 2 1 506.717 2.418 3 0 KEAFMP