smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NC(=S)NCCC1CC[NH+](Cc2ccccc2)CC1)c1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000013734750 561725549 /nfs/dbraw/zinc/72/55/49/561725549.db2.gz VHDFFGGLZGBTQV-UHFFFAOYSA-N 1 0 511.647 4.369 1 10 KICFRO O=C(Nc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1I)c1ccccc1 ZINC000013758583 561727244 /nfs/dbraw/zinc/72/72/44/561727244.db2.gz HRYHIXCPOVTQSG-FQEVSTJZSA-N 1 0 500.336 4.384 1 10 KICFRO O=C(Nc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1I)c1ccccc1 ZINC000013758584 561727291 /nfs/dbraw/zinc/72/72/91/561727291.db2.gz HRYHIXCPOVTQSG-HXUWFJFHSA-N 1 0 500.336 4.384 1 10 KICFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2cccc([N+](=O)[O-])c2)c1 ZINC000013863513 561735083 /nfs/dbraw/zinc/73/50/83/561735083.db2.gz AZLKINFIDKGNCS-QVIHXGFCSA-N 1 0 512.958 4.496 1 10 KICFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccc([N+](=O)[O-])cc2)c1 ZINC000013863515 561735086 /nfs/dbraw/zinc/73/50/86/561735086.db2.gz QTOZDYOMXRENJH-QVIHXGFCSA-N 1 0 512.958 4.496 1 10 KICFRO CCCCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@@H]2C[C@H](C)[C@H](O)[C@@H]([NH2+]Cc4ccccc4)C2)C1)C(=O)c1c(OC)cccc1C3=O ZINC000025982419 561764012 /nfs/dbraw/zinc/76/40/12/561764012.db2.gz NMDYEYAQYUCPJO-YXVHJZLZSA-N 1 0 715.796 4.237 1 10 KICFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NCCC[NH+](C)C)cccc21 ZINC000026169498 561769694 /nfs/dbraw/zinc/76/96/94/561769694.db2.gz WDSLYRMRGAEIQV-UHFFFAOYSA-N 1 0 521.643 4.193 1 10 KICFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(NC(C)=O)cc2[nH+]c2cc(NC(C)=O)ccc21 ZINC000026845725 561826553 /nfs/dbraw/zinc/82/65/53/561826553.db2.gz LFCVULUSQZAVSE-UHFFFAOYSA-N 1 0 507.572 4.429 1 10 KICFRO NC(=[NH2+])NCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026847710 561826780 /nfs/dbraw/zinc/82/67/80/561826780.db2.gz VVBFRNRWNIHTMB-UHFFFAOYSA-N 1 0 507.576 4.045 1 10 KICFRO NC(=[NH2+])NCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026851473 561827282 /nfs/dbraw/zinc/82/72/82/561827282.db2.gz YLQDWTIPYILIAJ-UHFFFAOYSA-N 1 0 521.603 4.435 1 10 KICFRO CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC([NH3+])CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1nccs1 ZINC000027105974 561840203 /nfs/dbraw/zinc/84/02/03/561840203.db2.gz FPMGNJVZWARWBM-DZUOILHNSA-N 1 0 691.986 4.460 1 10 KICFRO C[NH2+]C[C@H](CC1CCCCC1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 ZINC000027106083 561840177 /nfs/dbraw/zinc/84/01/77/561840177.db2.gz RRHCILPNFYRFRP-YTMVLYRLSA-N 1 0 602.821 4.122 1 10 KICFRO Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@@H](Cc2ccccc2)C[NH+]2CCCC2)C(=O)N2CCC(CCF)CC2)cc1 ZINC000027107072 561840428 /nfs/dbraw/zinc/84/04/28/561840428.db2.gz MOJFIQFTZVUDPP-CDZUIXILSA-N 1 0 636.838 4.271 1 10 KICFRO CCC[NH2+]C[C@H](Cc1ccccc1)Nc1ccncc1S(=O)(=O)N[C@@H](Cc1ccc(N)cc1)C(=O)N1CCC(CCF)CC1 ZINC000027109870 561841214 /nfs/dbraw/zinc/84/12/14/561841214.db2.gz XYRUNBCIDWUSPO-SMCANUKXSA-N 1 0 624.827 4.174 1 10 KICFRO Oc1cc2c(cc1O)[C@H](Cc1cc(I)c(I)c(I)c1)[NH2+]CC2 ZINC000027192980 561843853 /nfs/dbraw/zinc/84/38/53/561843853.db2.gz IHJREKICOHCMQX-ZDUSSCGKSA-N 1 0 633.005 4.341 1 10 KICFRO Oc1cc2c(cc1O)[C@@H](Cc1cc(I)c(I)c(I)c1)[NH2+]CC2 ZINC000027192983 561843851 /nfs/dbraw/zinc/84/38/51/561843851.db2.gz IHJREKICOHCMQX-CYBMUJFWSA-N 1 0 633.005 4.341 1 10 KICFRO CCOC(=O)Nc1cc(CO)cc(Nc2c3ccccc3nc3c(C(=O)NCC[NH+](C)C)cccc32)c1 ZINC000027524549 561865819 /nfs/dbraw/zinc/86/58/19/561865819.db2.gz GDGQVCSKQDZPKG-UHFFFAOYSA-N 1 0 501.587 4.484 1 10 KICFRO CCOC(=O)Nc1cc(CO)cc(Nc2c3cccc(OC)c3nc3c(C(=O)NCC[NH+](C)C)cccc32)c1 ZINC000027524890 561865869 /nfs/dbraw/zinc/86/58/69/561865869.db2.gz VYTSCEFMWWBBCD-UHFFFAOYSA-N 1 0 531.613 4.492 1 10 KICFRO CC(=O)NCCS(=O)(=O)Nc1ccc(Nc2c3ccc(I)cc3[nH+]c3ccc(N)cc32)cc1 ZINC000028003700 561895210 /nfs/dbraw/zinc/89/52/10/561895210.db2.gz CQCRMKMZWWLHRH-UHFFFAOYSA-N 1 0 575.432 4.196 1 10 KICFRO O=C1N=C(N2CCCCC2)S/C1=C\c1ccc(N2CCC([NH2+]C[C@H](O)COc3ccccc3)CC2)cc1 ZINC000028018933 561898027 /nfs/dbraw/zinc/89/80/27/561898027.db2.gz KUDKJOYIJGDSMU-BFPHOCLHSA-N 1 0 520.699 4.141 1 10 KICFRO COCCOc1c(F)cc(N2CC[NH+](Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)cc1F ZINC000028103063 561901899 /nfs/dbraw/zinc/90/18/99/561901899.db2.gz YJKGBAFUWWZXHS-UHFFFAOYSA-N 1 0 561.593 4.259 1 10 KICFRO COCCOc1ccc(N2CC[NH+](Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(C)c1 ZINC000028119665 561904363 /nfs/dbraw/zinc/90/43/63/561904363.db2.gz ACXYAWRZKJOIKY-UHFFFAOYSA-N 1 0 539.640 4.289 1 10 KICFRO CN(C)c1ccc(C(O)(CC[N@@H+]2CCCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c2ccc(N(C)C)cc2)cc1 ZINC000028381514 561920185 /nfs/dbraw/zinc/92/01/85/561920185.db2.gz GSKSGCMDDSFQPT-UHFFFAOYSA-N 1 0 564.796 4.056 1 10 KICFRO CCOC(=O)c1cc2c(cc(OC)c(O)c2C[NH+]2CCCC2)nc1C[S@@](=O)c1ccc(F)c(F)c1 ZINC000040846208 562080286 /nfs/dbraw/zinc/08/02/86/562080286.db2.gz BEOGRERPFBOOJM-DHUJRADRSA-N 1 0 504.555 4.308 1 10 KICFRO CCOC(=O)c1cc2c(cc(OC)c(O)c2C[NH+]2CCCC2)nc1C[S@](=O)c1ccc(F)c(F)c1 ZINC000040846210 562080309 /nfs/dbraw/zinc/08/03/09/562080309.db2.gz BEOGRERPFBOOJM-PGUFJCEWSA-N 1 0 504.555 4.308 1 10 KICFRO CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)N(C)C[C@@](C)(COc1ccc(C(N)=[NH2+])cc1)O2 ZINC000040861195 562080772 /nfs/dbraw/zinc/08/07/72/562080772.db2.gz DGMZDFYKEDQPRK-LJAQVGFWSA-N 1 0 502.615 4.207 1 10 KICFRO COc1ccc(N2CC[NH+](C(C)C)CC2)cc1Nc1nc2[nH]ccc2c(Nc2cccc(F)c2C(N)=O)n1 ZINC000040873243 562081687 /nfs/dbraw/zinc/08/16/87/562081687.db2.gz FIJVJJGBQDYFNS-UHFFFAOYSA-N 1 0 518.597 4.222 1 10 KICFRO CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CC[NH+](C)CC4)ccc3OC(F)(F)F)nc2N1C1CCCC1 ZINC000043205414 562647015 /nfs/dbraw/zinc/64/70/15/562647015.db2.gz UKDYPCZCLRCOMP-HXUWFJFHSA-N 1 0 533.599 4.375 1 10 KICFRO CCOC(=O)c1cc2c(cc(OC)c(O)c2C[NH+]2CCN(C)CC2)nc1CSc1ccc(F)c(F)c1 ZINC000045495247 562662622 /nfs/dbraw/zinc/66/26/22/562662622.db2.gz WTBWXOVSUNHGHY-UHFFFAOYSA-N 1 0 517.598 4.444 1 10 KICFRO CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)N(C)C[C@](C)(COc1ccc(C(N)=[NH2+])cc1)O2 ZINC000049525685 562664774 /nfs/dbraw/zinc/66/47/74/562664774.db2.gz SNUWMFKTNXRPDM-GDLZYMKVSA-N 1 0 538.595 4.485 1 10 KICFRO CCOC(=O)CN(Cc1cc(F)cc(F)c1)c1ccc2c(c1)N(C)C[C@@](C)(COc1ccc(C(N)=[NH2+])cc1)O2 ZINC000049537183 562664826 /nfs/dbraw/zinc/66/48/26/562664826.db2.gz SNUWMFKTNXRPDM-LJAQVGFWSA-N 1 0 538.595 4.485 1 10 KICFRO CN(C)c1ccc(C[NH+]2CCC(N3CCN(c4ncc(C(=O)NCCOc5ccccc5)cc4Cl)CC3)CC2)cc1 ZINC000049694970 562670053 /nfs/dbraw/zinc/67/00/53/562670053.db2.gz ZQKRFHJGFSKBGW-UHFFFAOYSA-N 1 0 577.173 4.396 1 10 KICFRO COc1ccccc1N1CC[NH+](CCCn2cc(CN3CCc4cc(O)c(O)cc4[C@H](c4cccc(C)c4)C3)nn2)CC1 ZINC000049744853 562673507 /nfs/dbraw/zinc/67/35/07/562673507.db2.gz QKQZLLMKRBCXLQ-PMERELPUSA-N 1 0 582.749 4.409 1 10 KICFRO COc1ccccc1N1CC[NH+](CCCn2cc(CN3CCc4cc(O)c(O)cc4[C@@H](c4cccc(C)c4)C3)nn2)CC1 ZINC000049744856 562673565 /nfs/dbraw/zinc/67/35/65/562673565.db2.gz QKQZLLMKRBCXLQ-SSEXGKCCSA-N 1 0 582.749 4.409 1 10 KICFRO CS(=O)(=O)Nc1ccc(OC[C@@H](O)C[N@H+](CCc2ccc(Cl)c(Cl)c2)Cc2ccc(O)cc2O)cc1 ZINC000049881446 562690821 /nfs/dbraw/zinc/69/08/21/562690821.db2.gz UBCBFEAFQFSNMP-NRFANRHFSA-N 1 0 555.480 4.261 1 10 KICFRO CS(=O)(=O)Nc1ccc(OC[C@@H](O)C[N@H+](CCc2ccc(Cl)c(Cl)c2)Cc2cccc(O)c2O)cc1 ZINC000049881499 562690847 /nfs/dbraw/zinc/69/08/47/562690847.db2.gz KEEMRUCUPOLBSP-FQEVSTJZSA-N 1 0 555.480 4.261 1 10 KICFRO C/C=C\[C@H]1O[C@]1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c([O-])c([C@H]2C[C@@](C)([NH+](C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H]([NH+](C)C)[C@@H](O)[C@@H](C)O2)c1C3=O ZINC000049889453 562692088 /nfs/dbraw/zinc/69/20/88/562692088.db2.gz MWOCAJJNPFWEJP-FSLZQKRLSA-N 1 0 730.855 4.445 1 10 KICFRO C/C=C\[C@@H]1O[C@]1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c([O-])c([C@H]2C[C@@](C)([NH+](C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H]([NH+](C)C)[C@@H](O)[C@@H](C)O2)c1C3=O ZINC000049889454 562692074 /nfs/dbraw/zinc/69/20/74/562692074.db2.gz MWOCAJJNPFWEJP-LTQFMTQQSA-N 1 0 730.855 4.445 1 10 KICFRO C/C=C\[C@H]1O[C@@]1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c([O-])c([C@H]2C[C@@](C)([NH+](C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H]([NH+](C)C)[C@@H](O)[C@@H](C)O2)c1C3=O ZINC000049889455 562692107 /nfs/dbraw/zinc/69/21/07/562692107.db2.gz MWOCAJJNPFWEJP-BDOJHNQSSA-N 1 0 730.855 4.445 1 10 KICFRO C/C=C\[C@@H]1O[C@@]1(C)c1cc(=O)c2c(C)cc3c(c2o1)C(=O)c1c([O-])c([C@H]2C[C@@](C)([NH+](C)C)[C@H](O)[C@H](C)O2)cc([C@@H]2C[C@H]([NH+](C)C)[C@@H](O)[C@@H](C)O2)c1C3=O ZINC000049889456 562692120 /nfs/dbraw/zinc/69/21/20/562692120.db2.gz MWOCAJJNPFWEJP-PWGWQRHFSA-N 1 0 730.855 4.445 1 10 KICFRO Cc1c(C(=O)NCCCN2CC[NH+](C)CC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000064513728 562706471 /nfs/dbraw/zinc/70/64/71/562706471.db2.gz XLVPDWNIBPFSSK-UHFFFAOYSA-N 1 0 571.747 4.134 1 10 KICFRO Cc1c(C(=O)NCC[NH+](C)C)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000064526338 562706659 /nfs/dbraw/zinc/70/66/59/562706659.db2.gz AZGMUHIQNYBMER-UHFFFAOYSA-N 1 0 502.640 4.059 1 10 KICFRO Cc1c(C(=O)NCCC[NH+](C)C)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000064528068 562707271 /nfs/dbraw/zinc/70/72/71/562707271.db2.gz NEUZRRALKRBPKV-UHFFFAOYSA-N 1 0 516.667 4.449 1 10 KICFRO Cc1c(C(=O)NCC[NH+]2CCCC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000064528404 562707329 /nfs/dbraw/zinc/70/73/29/562707329.db2.gz ZVQZAALGXQRXQB-UHFFFAOYSA-N 1 0 502.640 4.079 1 10 KICFRO Cc1c(C(=O)NCC[NH+]2CCCCC2)cc(-c2ccc3ccccc3c2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000064528405 562707305 /nfs/dbraw/zinc/70/73/05/562707305.db2.gz QIWATSSWAUUSFM-UHFFFAOYSA-N 1 0 516.667 4.469 1 10 KICFRO CCOC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc2c(c1)N(C)C[C@@](C)(COc1ccc(C(N)=[NH2+])cc1)O2 ZINC000072176254 562731547 /nfs/dbraw/zinc/73/15/47/562731547.db2.gz MNTCOTRECJTQGA-LJAQVGFWSA-N 1 0 538.595 4.485 1 10 KICFRO CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2c(c1)N(C)C[C@@](C)(COc1ccc(C(N)=[NH2+])cc1)O2 ZINC000072176305 562731602 /nfs/dbraw/zinc/73/16/02/562731602.db2.gz DLTVVRXWOBVXKR-LJAQVGFWSA-N 1 0 520.605 4.346 1 10 KICFRO CCOC(=O)CN(Cc1ccc(F)cc1)c1ccc2c(c1)N(C)C[C@@](C)(COc1ccc(C(N)=[NH2+])cc1)O2 ZINC000072176306 562731587 /nfs/dbraw/zinc/73/15/87/562731587.db2.gz WWYBLKJQTZEQJI-LJAQVGFWSA-N 1 0 520.605 4.346 1 10 KICFRO C[NH+]1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc(C(N)=O)cn4CC(F)(F)F)n3)c2)CC1 ZINC000073239901 562736847 /nfs/dbraw/zinc/73/68/47/562736847.db2.gz KZKAHLUAYFSINX-UHFFFAOYSA-N 1 0 543.472 4.000 1 10 KICFRO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc(/N=N/c6ccccc6)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000073294035 562737615 /nfs/dbraw/zinc/73/76/15/562737615.db2.gz FHCOXVNPOGUPLQ-QRMBBJNWSA-N 1 0 560.651 4.057 1 10 KICFRO CC[C@]12C=CC[N@@H+]3CC[C@]4(c5cc(/N=N/c6ccccc6)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000073294037 562737586 /nfs/dbraw/zinc/73/75/86/562737586.db2.gz FHCOXVNPOGUPLQ-RSBOHDEISA-N 1 0 560.651 4.057 1 10 KICFRO C[NH+]1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(-c4cc5c(n4CC(F)(F)F)CCNC5=O)n3)c2)CC1 ZINC000073390741 562738600 /nfs/dbraw/zinc/73/86/00/562738600.db2.gz WAQLLQUEYANORM-UHFFFAOYSA-N 1 0 569.510 4.187 1 10 KICFRO COc1ccc(N(Cc2cnccc2C)C2CC[NH+]([C@H](C)CCNC(=O)c3c(C)ncnc3C)CC2)cc1 ZINC000082154765 562740419 /nfs/dbraw/zinc/74/04/19/562740419.db2.gz VZZNMMJHZKXMCT-JOCHJYFZSA-N 1 0 516.690 4.485 1 10 KICFRO C[NH2+]C[C@H](Oc1cc(O)c2c3c1CCc1c-3c(cc3c1[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO3)N[C@H]2O)c1cccc(CO)c1 ZINC000085567505 291837464 /nfs/dbraw/zinc/83/74/64/291837464.db2.gz XEMQUJIGDGEWGE-QKYBZTMXSA-N 1 0 642.705 4.338 1 10 biogenic,in-vitro KICFRO CC[NH2+][C@@H]1C=C2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592598 565147812 /nfs/dbraw/zinc/14/78/12/565147812.db2.gz SXQWBSQXPUIROV-CLAMKVNVSA-N 1 0 654.808 4.323 1 10 biogenic,in-vitro KICFRO CC[NH2+][C@@H]1C[C@H]2C=CCC[C@H]2C[C@@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592599 565147783 /nfs/dbraw/zinc/14/77/83/565147783.db2.gz HBOYDTNOKJSYNA-KFBUVXFLSA-N 1 0 656.824 4.403 1 10 biogenic,in-vitro KICFRO CC[NH2+][C@@H]1C=C[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592616 291833700 /nfs/dbraw/zinc/83/37/00/291833700.db2.gz SHTUUEPQTVPJFL-FIHHNTJNSA-N 1 0 630.786 4.013 1 10 biogenic,in-vitro KICFRO CC[NH2+][C@@H]1CC[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(NCNC)c1)C(=O)c1ccccc1C2=O ZINC000085592617 565148491 /nfs/dbraw/zinc/14/84/91/565148491.db2.gz JIHCRBOBEJTMNH-FIHHNTJNSA-N 1 0 632.802 4.237 1 10 biogenic,in-vitro KICFRO C/C(CCc1cc[nH+]c(N)c1)=C(/CO)C[C@@]12O[C@]1(C(=O)OC[C@H](O)[C@H](Cc1ccccc1)c1ccc(CO)cc1)C(=O)c1ccccc1C2=O ZINC000085592636 291822956 /nfs/dbraw/zinc/82/29/56/291822956.db2.gz WBRCDSAGXMFJIA-MVFSLLRASA-N 1 0 676.766 4.305 1 10 biogenic,in-vitro KICFRO CCCCCCOC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@]1(c3ccnc(N)c3)CCC[NH+]=C(NC)N1)C(=O)c1ccccc1C2=O ZINC000085592664 291831305 /nfs/dbraw/zinc/83/13/05/291831305.db2.gz XXLZJLICXVMFHV-XONNSMFWSA-N 1 0 587.721 4.255 1 10 biogenic,in-vitro KICFRO CCCCC[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1cc[nH+]c(N)c1)C(=O)c1ccccc1C2=O ZINC000085592668 560065683 /nfs/dbraw/zinc/06/56/83/560065683.db2.gz ZBHANKBPUHAHMD-BSIPUOHMSA-N 1 0 564.679 4.147 1 10 biogenic,in-vitro KICFRO CCCCC[C@H](CCCO)OC(=O)[C@]12O[C@@]1(CC=C(C)C[C@@H](NC(=[NH2+])NC)c1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592669 291831787 /nfs/dbraw/zinc/83/17/87/291831787.db2.gz LTPPKEASECDYNB-XOKNUORMSA-N 1 0 605.736 4.027 1 10 biogenic,in-vitro KICFRO CCCCCCOC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1cc[nH+]c(N)c1)C(=O)c1ccccc1C2=O ZINC000085592674 291831294 /nfs/dbraw/zinc/83/12/94/291831294.db2.gz KOAKTEOLSWNNOX-VWPNTFDMSA-N 1 0 506.599 4.006 1 10 biogenic,in-vitro KICFRO COc1c(O)c(O)cc2c1CC[C@@H](Cc1ccccc1)[C@@H]2C[C@@H](O)CC(=O)CCc1ccc(O)c(OC[NH3+])c1 ZINC000085625446 560069328 /nfs/dbraw/zinc/06/93/28/560069328.db2.gz XWDVTTHGZGITAV-RSEQLOHWSA-N 1 0 535.637 4.339 1 10 biogenic,in-vitro KICFRO COc1cc([C@H](CCc2ccccc2CCCO)C[C@@H](O)CC(=O)CCc2ccc(O)c(OC[NH3+])c2)cc(O)c1O ZINC000085625462 560069361 /nfs/dbraw/zinc/06/93/61/560069361.db2.gz VMWTUKLRSGRCQJ-SHQCIBLASA-N 1 0 567.679 4.091 1 10 biogenic,in-vitro KICFRO COc1cc([C@H](CCc2ccccc2)C[C@@H](O)CC(=O)CCc2ccc(O)c(OC[NH3+])c2)cc(O)c1O ZINC000085625502 560069340 /nfs/dbraw/zinc/06/93/40/560069340.db2.gz BDUWNDSJEVEESB-ZJSXRUAMSA-N 1 0 509.599 4.166 1 10 biogenic,in-vitro KICFRO C[NH2+]COc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(OC)c2)ccc1O ZINC000085625520 560069323 /nfs/dbraw/zinc/06/93/23/560069323.db2.gz JGFOSABSSZCAJZ-WIOPSUGQSA-N 1 0 523.626 4.427 1 10 biogenic,in-vitro KICFRO COc1cc(CC[C@@H](O)[C@@H](Cc2ccnc(N)c2)C(=O)CCc2cc(O)c(O)c(OCC(C)C)c2)ccc1O ZINC000085625875 560069266 /nfs/dbraw/zinc/06/92/66/560069266.db2.gz YTRJFJOGGBZTTA-DHIUTWEWSA-N 1 0 538.641 4.178 1 10 biogenic,in-vitro KICFRO CCN(CC[NH+](CC)CC)c1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@H]2c3ccccc3C[C@H]2O)c(C)c1 ZINC000095535846 562753841 /nfs/dbraw/zinc/75/38/41/562753841.db2.gz FEJYRCRZYXAOJX-MQKWNYJDSA-N 1 0 774.041 4.393 1 10 in-vivo KICFRO COc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[n+]2ccc3ccccc3c2)C(C)(C)C)cc1 ZINC000095537927 562754438 /nfs/dbraw/zinc/75/44/38/562754438.db2.gz BWCKQOYTRLERPB-QAQBJLFZSA-O 1 0 744.913 4.130 1 10 KICFRO COc1cccc(C(=O)NC2C[C@H]3CC[C@@H](C2)N3c2ccc(C(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)cn2)c1C ZINC000095562708 562763763 /nfs/dbraw/zinc/76/37/63/562763763.db2.gz IMUXGXPRDBYGBU-CSDGHANUSA-N 1 0 582.749 4.010 1 10 KICFRO CC[NH+]1CCN(c2ccc(-c3nc4ncc(Cl)c(N5CCN(Cc6cc(C)on6)CC5)c4[nH]3)cc2)CC1 ZINC000095564004 562764141 /nfs/dbraw/zinc/76/41/41/562764141.db2.gz UKHPKEUUBHOOEY-UHFFFAOYSA-N 1 0 521.069 4.039 1 10 KICFRO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095567345 562765686 /nfs/dbraw/zinc/76/56/86/562765686.db2.gz RAYQZOVLGJUDGR-XHNVNVPESA-N 1 0 507.597 4.052 1 10 KICFRO C[C@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccc3c(c2)OCO3)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095567707 562766033 /nfs/dbraw/zinc/76/60/33/562766033.db2.gz WIYHORLWMFSPCL-FILQNJKGSA-N 1 0 569.743 4.409 1 10 KICFRO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095569171 562767227 /nfs/dbraw/zinc/76/72/27/562767227.db2.gz HRJWZMGFKMCORO-DPOKWSEZSA-N 1 0 508.490 4.340 1 10 KICFRO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095570027 562767853 /nfs/dbraw/zinc/76/78/53/562767853.db2.gz HRJWZMGFKMCORO-FUMQJTLXSA-N 1 0 508.490 4.340 1 10 KICFRO C[C@@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095598704 562777436 /nfs/dbraw/zinc/77/74/36/562777436.db2.gz HRJWZMGFKMCORO-RPPIVITFSA-N 1 0 508.490 4.340 1 10 KICFRO CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3ccc(O)c(O)c3)C(=O)O[C@@]21C ZINC000095609682 562783937 /nfs/dbraw/zinc/78/39/37/562783937.db2.gz WPLWYKLZORRJKZ-SYRWFQOFSA-N 1 0 733.900 4.047 1 10 KICFRO CC[C@H]1OC(=O)/C(C)=C/[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(NCc3cc(O)ccc3O)C(=O)O[C@@]21C ZINC000095615162 562787148 /nfs/dbraw/zinc/78/71/48/562787148.db2.gz IICJZDGLMDPXNA-NZCJGWJHSA-N 1 0 733.900 4.047 1 10 KICFRO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@H+](C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095755158 562788908 /nfs/dbraw/zinc/78/89/08/562788908.db2.gz HRJWZMGFKMCORO-YYULODDRSA-N 1 0 508.490 4.340 1 10 KICFRO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@H+](C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095774905 562788986 /nfs/dbraw/zinc/78/89/86/562788986.db2.gz HRJWZMGFKMCORO-UZEJHQAJSA-N 1 0 508.490 4.340 1 10 KICFRO C[C@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095826545 562789268 /nfs/dbraw/zinc/78/92/68/562789268.db2.gz HRJWZMGFKMCORO-QJMRKGMQSA-N 1 0 508.490 4.340 1 10 KICFRO CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)N(C)C[C@](C)(COc1ccc(C(N)=[NH2+])cc1)O2 ZINC000139088119 562832324 /nfs/dbraw/zinc/83/23/24/562832324.db2.gz DGMZDFYKEDQPRK-GDLZYMKVSA-N 1 0 502.615 4.207 1 10 KICFRO COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)[N@@H+]3C)OCO4 ZINC000150554611 562844698 /nfs/dbraw/zinc/84/46/98/562844698.db2.gz DZGBXOVHGNYJRY-KBVPHHNESA-N 1 0 745.851 4.095 1 10 KICFRO CCOC(=O)CN(Cc1cccc(F)c1)c1ccc2c(c1)N(C)C[C@](C)(COc1ccc(C(N)=[NH2+])cc1)O2 ZINC000195247845 562871598 /nfs/dbraw/zinc/87/15/98/562871598.db2.gz DLTVVRXWOBVXKR-GDLZYMKVSA-N 1 0 520.605 4.346 1 10 KICFRO CCOC(=O)CN(Cc1ccc(F)cc1)c1ccc2c(c1)N(C)C[C@](C)(COc1ccc(C(N)=[NH2+])cc1)O2 ZINC000195247860 562871594 /nfs/dbraw/zinc/87/15/94/562871594.db2.gz WWYBLKJQTZEQJI-GDLZYMKVSA-N 1 0 520.605 4.346 1 10 KICFRO CCOC(=O)CN(Cc1ccc(F)c(F)c1)c1ccc2c(c1)N(C)C[C@](C)(COc1ccc(C(N)=[NH2+])cc1)O2 ZINC000195250520 562871592 /nfs/dbraw/zinc/87/15/92/562871592.db2.gz MNTCOTRECJTQGA-GDLZYMKVSA-N 1 0 538.595 4.485 1 10 KICFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@H]3CCN(c4ccc(OC(F)(F)F)cc4)[C@H]3C2)n1C ZINC000653725043 562909027 /nfs/dbraw/zinc/90/90/27/562909027.db2.gz SOTGCULHLGVSKQ-APWZRJJASA-N 1 0 508.570 4.370 1 10 KICFRO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@H]3[C@@H](CCN3c3ccc(OC(F)(F)F)cc3)C2)n1C ZINC000653725044 562909031 /nfs/dbraw/zinc/90/90/31/562909031.db2.gz SOTGCULHLGVSKQ-LPHOPBHVSA-N 1 0 508.570 4.370 1 10 KICFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@@H]3CCN(c4ccc(OC(F)(F)F)cc4)[C@@H]3C2)n1C ZINC000653725045 562909040 /nfs/dbraw/zinc/90/90/40/562909040.db2.gz SOTGCULHLGVSKQ-QFBILLFUSA-N 1 0 508.570 4.370 1 10 KICFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@H]3CCN(c4ccc(OC(F)(F)F)cc4)[C@@H]3C2)n1C ZINC000653725046 562909029 /nfs/dbraw/zinc/90/90/29/562909029.db2.gz SOTGCULHLGVSKQ-VQIMIIECSA-N 1 0 508.570 4.370 1 10 KICFRO COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCCN3CC[NH+](C)CC3)cc2)c(=O)c2cc(OC)ccc12 ZINC000653837911 562914771 /nfs/dbraw/zinc/91/47/71/562914771.db2.gz OFFWGBUTIBFITI-UHFFFAOYSA-N 1 0 539.632 4.236 1 10 KICFRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)c1ccc(-c2cssc2=S)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000653861079 562915986 /nfs/dbraw/zinc/91/59/86/562915986.db2.gz AFCAOVGTPQGEPU-OGVHDXNMSA-N 1 0 779.867 4.385 1 10 KICFRO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)COc1ccc(-c2cc(=S)ss2)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000653864051 562916143 /nfs/dbraw/zinc/91/61/43/562916143.db2.gz MVTLOVDVLWXYKM-HUTSEAFASA-N 1 0 809.893 4.151 1 10 KICFRO CC1=NN(c2ccc(C(F)(F)F)cc2)C(=O)/C1=C/c1cn(C[C@H](O)C[NH2+]CCCN2CCOCC2)c2ccccc12 ZINC000653919261 562917986 /nfs/dbraw/zinc/91/79/86/562917986.db2.gz HWNGSQJBSNZFNS-JOWQQVNMSA-N 1 0 569.628 4.139 1 10 KICFRO CC1=NN(c2ccc(C(F)(F)F)cc2)C(=O)/C1=C/c1cn(C[C@@H](O)C[NH2+]CCCN2CCOCC2)c2ccccc12 ZINC000653919262 562917964 /nfs/dbraw/zinc/91/79/64/562917964.db2.gz HWNGSQJBSNZFNS-YYYGAUAXSA-N 1 0 569.628 4.139 1 10 KICFRO CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1cn(C[C@H](O)C[NH2+]CCCN2CCOCC2)c2ccccc12 ZINC000653919282 562917962 /nfs/dbraw/zinc/91/79/62/562917962.db2.gz QEZRYPFRBXFCNI-VMBKIOOXSA-N 1 0 569.628 4.139 1 10 KICFRO CC1=NN(c2cccc(C(F)(F)F)c2)C(=O)/C1=C/c1cn(C[C@@H](O)C[NH2+]CCCN2CCOCC2)c2ccccc12 ZINC000653919283 562917977 /nfs/dbraw/zinc/91/79/77/562917977.db2.gz QEZRYPFRBXFCNI-YABZZONLSA-N 1 0 569.628 4.139 1 10 KICFRO NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(N2CCC([NH+]3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000015937461 561753410 /nfs/dbraw/zinc/75/34/10/561753410.db2.gz QDMLNQPSELTEPX-AREMUKBSSA-N 1 0 529.641 4.088 3 10 KICFRO NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(N2CCC([NH+]3CCCC3)CC2)c([N+](=O)[O-])c1 ZINC000015937463 561753427 /nfs/dbraw/zinc/75/34/27/561753427.db2.gz QDMLNQPSELTEPX-SANMLTNESA-N 1 0 529.641 4.088 3 10 KICFRO Cc1cc(C)cc(C(=O)N[C@@H](CC(N)=O)c2ccc(N3CCC([NH+]4CCCCC4)CC3)c([N+](=O)[O-])c2)c1 ZINC000015937528 561753489 /nfs/dbraw/zinc/75/34/89/561753489.db2.gz WVAGMFZYVUVYMP-DEOSSOPVSA-N 1 0 507.635 4.013 3 10 KICFRO Cc1cc(C)cc(C(=O)N[C@H](CC(N)=O)c2ccc(N3CCC([NH+]4CCCCC4)CC3)c([N+](=O)[O-])c2)c1 ZINC000015937529 561753478 /nfs/dbraw/zinc/75/34/78/561753478.db2.gz WVAGMFZYVUVYMP-XMMPIXPASA-N 1 0 507.635 4.013 3 10 KICFRO NC(=O)C[C@H](NC(=O)c1cccc(Br)c1)c1ccc(N2CCC([NH+]3CCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000038146247 562065090 /nfs/dbraw/zinc/06/50/90/562065090.db2.gz FHHFXMJGBLDASV-QFIPXVFZSA-N 1 0 558.477 4.159 3 10 KICFRO NC(=O)C[C@@H](NC(=O)c1cccc(Br)c1)c1ccc(N2CCC([NH+]3CCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000038146248 562065084 /nfs/dbraw/zinc/06/50/84/562065084.db2.gz FHHFXMJGBLDASV-JOCHJYFZSA-N 1 0 558.477 4.159 3 10 KICFRO NC(=O)C[C@H](NC(=O)Cc1cccc2ccccc21)c1ccc(N2CCC([NH+]3CCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000038146269 562065097 /nfs/dbraw/zinc/06/50/97/562065097.db2.gz VOIVSXVADUXIHI-MHZLTWQESA-N 1 0 543.668 4.478 3 10 KICFRO NC(=O)C[C@@H](NC(=O)Cc1cccc2ccccc21)c1ccc(N2CCC([NH+]3CCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000038146270 562065098 /nfs/dbraw/zinc/06/50/98/562065098.db2.gz VOIVSXVADUXIHI-HHHXNRCGSA-N 1 0 543.668 4.478 3 10 KICFRO NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCC([NH+]3CCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000038146279 562065233 /nfs/dbraw/zinc/06/52/33/562065233.db2.gz HABRJRHYNGLLMU-QHCPKHFHSA-N 1 0 572.504 4.087 3 10 KICFRO NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(N2CCC([NH+]3CCCCC3)CC2)c([N+](=O)[O-])c1 ZINC000038146280 562065158 /nfs/dbraw/zinc/06/51/58/562065158.db2.gz HABRJRHYNGLLMU-HSZRJFAPSA-N 1 0 572.504 4.087 3 10 KICFRO C[C@H](CO)N1C[C@H](C)[C@H](C[N@H+](C)Cc2ccc3c(c2)OCO3)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095569455 562767468 /nfs/dbraw/zinc/76/74/68/562767468.db2.gz WIYHORLWMFSPCL-WLCCTRHUSA-N 1 0 569.743 4.409 3 10 KICFRO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@H+](C)Cc2ccc3c(c2)OCO3)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095570151 562767965 /nfs/dbraw/zinc/76/79/65/562767965.db2.gz WIYHORLWMFSPCL-ZJKUCEDFSA-N 1 0 569.743 4.409 3 10 KICFRO