smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN(CC(=O)OCC)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(N)=[NH2+])cc2)cc1 ZINC000003803010 562938275 /nfs/dbraw/zinc/93/82/75/562938275.db2.gz PTCNGRBWQCYOSG-BMRADRMJSA-N 1 0 449.507 3.171 1 30 IGEFRO CC#CCn1c2c(ccn(Cc3cccc4ccccc43)c2=O)nc1N1CCC[C@@H]([NH3+])C1 ZINC000029045181 563072547 /nfs/dbraw/zinc/07/25/47/563072547.db2.gz WNINPLMMCUEPMC-OAQYLSRUSA-N 1 0 425.536 3.350 1 30 IGEFRO C=CCN(CC(=O)OCC)C(=O)/C(C)=C/c1ccc(C(=O)Nc2ccc(C(N)=[NH2+])cc2)cc1 ZINC000040395447 563100759 /nfs/dbraw/zinc/10/07/59/563100759.db2.gz RHWXGGKCOOMKTO-BMRADRMJSA-N 1 0 448.523 3.204 1 30 IGEFRO N#C[C@H](c1cccnc1)N1CCN(C(=O)C[NH2+]C(c2ccccc2)c2ccccc2)CC1 ZINC000003798595 562938223 /nfs/dbraw/zinc/93/82/23/562938223.db2.gz DRCDQPZXYQNGGL-XMMPIXPASA-N 1 0 425.536 3.170 1 30 IGEFRO Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@H](C[NH+](C)C)C3)nc(-c3ccc(C)o3)n2)n1 ZINC000014975576 563016860 /nfs/dbraw/zinc/01/68/60/563016860.db2.gz UAAYMUFGVDVSAW-GOSISDBHSA-N 1 0 437.548 3.319 1 30 IGEFRO O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2CCC[NH+]1CCOCC1)NO ZINC000040951167 563114026 /nfs/dbraw/zinc/11/40/26/563114026.db2.gz QVFFSKXKUJVVFF-FMIVXFBMSA-N 1 0 434.540 3.062 1 30 IGEFRO CCCCCCCCCCCCC(=O)N1CCCC[C@H]1CNC(=O)[C@@H]([NH3+])CCC(N)=O ZINC000043307739 563120010 /nfs/dbraw/zinc/12/00/10/563120010.db2.gz FOZJFUNCOLOFHZ-SFTDATJTSA-N 1 0 438.657 3.388 1 30 IGEFRO CC(C)(C)c1nc(N2CCC[C@@H]([NH3+])C2)n(Cc2ccccc2C#N)c(=O)c1Br ZINC000066111792 563158897 /nfs/dbraw/zinc/15/88/97/563158897.db2.gz ROWSWSYVRWESPI-MRXNPFEDSA-N 1 0 444.377 3.151 1 30 IGEFRO N#Cc1ccc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[N@H+]23)c(F)c1F ZINC000096940485 563200256 /nfs/dbraw/zinc/20/02/56/563200256.db2.gz MQZNQIJVMKULDS-NTLWEQJWSA-N 1 0 425.410 3.296 1 30 IGEFRO N#Cc1cc(F)c([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[N@H+]23)c(F)c1 ZINC000096940487 563200330 /nfs/dbraw/zinc/20/03/30/563200330.db2.gz UNTQYZKFKOLERZ-VMXMFDLUSA-N 1 0 425.410 3.296 1 30 IGEFRO CCOC(=O)C[N@@+]12CCc3cc4c(cc3[C@@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000253666835 717167154 /nfs/dbraw/zinc/16/71/54/717167154.db2.gz PDOHKOCMSHZTKE-DFBJGRDBSA-N 1 0 426.489 3.166 1 30 IGEFRO CCOC(=O)C[N@@+]12CCc3cc4c(cc3[C@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000253665273 717167202 /nfs/dbraw/zinc/16/72/02/717167202.db2.gz AYLIKUXHPLHULR-CLOONOSVSA-N 1 0 426.489 3.166 1 30 IGEFRO Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[NH2+]C2c3ccccc3-c3ccccc32)CC1 ZINC000013833194 563011676 /nfs/dbraw/zinc/01/16/76/563011676.db2.gz MEYSMLZUSBBUPA-VWLOTQADSA-N 1 0 437.547 3.459 1 30 IGEFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2cc3ccc(C#N)cc3[nH]2)CC1 ZINC000038940298 563098619 /nfs/dbraw/zinc/09/86/19/563098619.db2.gz AZHWBKISPLORGA-UHFFFAOYSA-N 1 0 431.540 3.380 1 30 IGEFRO N#CC1(c2ccccn2)CC[NH+](Cc2cc(C(=O)NC3CCC3)c(=O)n3ccccc23)CC1 ZINC000095559766 563182067 /nfs/dbraw/zinc/18/20/67/563182067.db2.gz SWXIQGTYEGYANE-UHFFFAOYSA-N 1 0 441.535 3.034 1 30 IGEFRO CCOC(=O)C[N+]12CCc3cc4c(cc3[C@@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000040901484 717127879 /nfs/dbraw/zinc/12/78/79/717127879.db2.gz AYLIKUXHPLHULR-UBDBMELISA-N 1 0 426.489 3.166 1 30 IGEFRO O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)N1CCOCC1 ZINC000103288786 717146589 /nfs/dbraw/zinc/14/65/89/717146589.db2.gz JICFUBJEFYMWBQ-YMVPHMABSA-N 1 0 443.608 3.224 1 30 IGEFRO N#C[C@@H](c1cccnc1)N1CCN(C(=O)C[NH2+]C(c2ccccc2)c2ccccc2)CC1 ZINC000011689089 562979151 /nfs/dbraw/zinc/97/91/51/562979151.db2.gz DRCDQPZXYQNGGL-DEOSSOPVSA-N 1 0 425.536 3.170 1 30 IGEFRO COc1ccc(-c2ccc(-c3cccc(Br)c3)n2CC(=O)NC(N)=[NH2+])cc1 ZINC000029039992 563071995 /nfs/dbraw/zinc/07/19/95/563071995.db2.gz WOUQBLXNIMKSLI-UHFFFAOYSA-N 1 0 427.302 3.393 1 30 IGEFRO C[C@@H](O)CNC(=[NH2+])NC(O)=Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2 ZINC000029129978 563075467 /nfs/dbraw/zinc/07/54/67/563075467.db2.gz JGJCMKRVGNTUNF-ZFGQVMFLSA-N 1 0 434.584 3.435 1 30 IGEFRO CCCCCCCCC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC ZINC000036187751 563091802 /nfs/dbraw/zinc/09/18/02/563091802.db2.gz BCRHIOMGOHZPSX-SFHVURJKSA-N 1 0 439.622 3.287 1 30 IGEFRO CO[C@@H]1[C@H](OC(=O)NCC[C@@H]2CCC[N@@H+]2C)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000045290141 563128751 /nfs/dbraw/zinc/12/87/51/563128751.db2.gz KSWZCYVSONLSEW-PFIQWCICSA-N 1 0 436.593 3.273 1 30 IGEFRO CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1F ZINC000013804334 563008246 /nfs/dbraw/zinc/00/82/46/563008246.db2.gz YWONWJQLSIZCCX-UHFFFAOYSA-O 1 0 442.536 3.191 1 30 IGEFRO N#Cc1ccc(C(=O)N2CCN(c3ccc(OCCC[NH+]4CCCCC4)cc3)C(=O)C2)cc1 ZINC000028870207 563067498 /nfs/dbraw/zinc/06/74/98/563067498.db2.gz LTJFSEMUOLPLGO-UHFFFAOYSA-N 1 0 446.551 3.302 1 30 IGEFRO COc1ccc2c(c1)c(-c1ccccc1)c(C#N)n(C[C@@H](CO)[NH2+]Cc1cccnc1)c2=O ZINC000036126690 563091165 /nfs/dbraw/zinc/09/11/65/563091165.db2.gz QVXQKRAROJSQBS-FQEVSTJZSA-N 1 0 440.503 3.094 1 30 IGEFRO N#Cc1ccccc1Cn1c(=O)c(/C=C/c2ccc(F)cc2)cnc1N1CCC[C@@H]([NH3+])C1 ZINC000066104251 563158660 /nfs/dbraw/zinc/15/86/60/563158660.db2.gz SRLQWYXDJRNYIS-BWAMLYQTSA-N 1 0 429.499 3.400 1 30 IGEFRO CC(=O)N[C@@H]1CC2(CC[NH+](Cc3ccccc3)CC2)Oc2ccc(/C=C/C(=O)NO)cc21 ZINC000073224988 563171167 /nfs/dbraw/zinc/17/11/67/563171167.db2.gz KYECKFVRTCOVDO-DQACCSDVSA-N 1 0 435.524 3.200 1 30 IGEFRO CC(C)=CC[C@@]12OC[C@@H]3[C@@H](C[NH+]4CCCC4)[C@@H](C=C4C(=O)c5c(O)cccc5O[C@]431)C2=O ZINC000095589260 563189578 /nfs/dbraw/zinc/18/95/78/563189578.db2.gz WHJWIMGVRAXDAG-VKXTXZSLSA-N 1 0 435.520 3.299 1 30 IGEFRO Cc1cc(OCCCN=NC(N)=[NH2+])cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1 ZINC000027316270 563041442 /nfs/dbraw/zinc/04/14/42/563041442.db2.gz LQHHSVYXFHXLBH-GEVRCRHISA-N 1 0 445.328 3.098 1 30 IGEFRO COc1ccc2c(c1)c(-c1ccccc1)c(C#N)n(C[C@H](CO)[NH2+]Cc1cccnc1)c2=O ZINC000036126691 563091144 /nfs/dbraw/zinc/09/11/44/563091144.db2.gz QVXQKRAROJSQBS-HXUWFJFHSA-N 1 0 440.503 3.094 1 30 IGEFRO CCOC(=O)C[N+]12CCc3cc4c(cc3[C@@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000040899995 717127944 /nfs/dbraw/zinc/12/79/44/717127944.db2.gz PDOHKOCMSHZTKE-UBDBMELISA-N 1 0 426.489 3.166 1 30 IGEFRO N/C(=N\O)c1ccc2cc(C(=O)Nc3ccc(C[NH3+])cc3)cc(Nc3ncccn3)c2c1 ZINC000038475976 563097857 /nfs/dbraw/zinc/09/78/57/563097857.db2.gz ICQMZIWOQSJVFD-UHFFFAOYSA-N 1 0 427.468 3.179 1 30 IGEFRO N#Cc1ccccc1Cn1c(=O)c2c(C(F)(F)F)csc2nc1N1CCC[C@@H]([NH3+])C1 ZINC000066148980 563159632 /nfs/dbraw/zinc/15/96/32/563159632.db2.gz DULMDLBMVWELFG-CQSZACIVSA-N 1 0 433.459 3.324 1 30 IGEFRO COc1ccccc1CCNC(=[NH2+])Nc1nc(-c2cc(CNC(C)=O)c(C)o2)cs1 ZINC000013557283 562993288 /nfs/dbraw/zinc/99/32/88/562993288.db2.gz UCQCFAXBUZPMFL-UHFFFAOYSA-N 1 0 427.530 3.135 1 30 IGEFRO Cc1cc(-c2ccccc2)cc(C)[n+]1CC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl ZINC000013804342 563008180 /nfs/dbraw/zinc/00/81/80/563008180.db2.gz BKCKIFZUSLGYLK-UHFFFAOYSA-O 1 0 430.937 3.197 1 30 IGEFRO CC#CCn1c(N2CCC[C@H]([NH3+])C2)nc2ccn(Cc3nc(C)cc4ccccc43)c(=O)c21 ZINC000029045189 563072502 /nfs/dbraw/zinc/07/25/02/563072502.db2.gz AUCOHJQQGOKUDK-FQEVSTJZSA-N 1 0 440.551 3.054 1 30 IGEFRO COc1ccc([C@@H]2CC(=NN3C(=O)CNC3=S)[C@@H](C)[C@@H](c3ccc(OC)cc3)[NH2+]2)cc1 ZINC000045349494 563132131 /nfs/dbraw/zinc/13/21/31/563132131.db2.gz ZNPDXPVDMWYVRA-DPFYMQQCSA-N 1 0 438.553 3.188 1 30 IGEFRO N#Cc1ccc(CCN2CC[NH+](CCc3ccc4c(c3)COC4=O)CC2)cc1OC1CC1 ZINC000095562057 563182569 /nfs/dbraw/zinc/18/25/69/563182569.db2.gz YVHUVIOZANOSIW-UHFFFAOYSA-N 1 0 431.536 3.173 1 30 IGEFRO N#C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(-c2cn(Cc3ccc(Cl)cc3)nn2)cc1 ZINC000096283310 563197198 /nfs/dbraw/zinc/19/71/98/563197198.db2.gz AANIJTSZXXIJRN-SFTDATJTSA-N 1 0 434.931 3.031 1 30 IGEFRO CC[NH2+]Cc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)cc(OCO)c1O ZINC000085597117 291355197 /nfs/dbraw/zinc/35/51/97/291355197.db2.gz NQAYEMIQTZMDKD-FNORWQNLSA-N 1 0 429.513 3.235 1 30 biogenic,in-vitro IGEFRO NC(=[NH2+])N/N=C(/CC[NH+]1CCCC1)C[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O ZINC000005824345 562944970 /nfs/dbraw/zinc/94/49/70/562944970.db2.gz XGQSYUAFOQZKLH-WDVUPWOTSA-N 1 0 447.539 3.346 1 30 IGEFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]CCOc4ccccc4C#N)CC3)c2c1 ZINC000045334786 563131207 /nfs/dbraw/zinc/13/12/07/563131207.db2.gz JIHZVQQMHDCKNK-VWLOTQADSA-N 1 0 446.551 3.281 1 30 IGEFRO CCSc1ncccc1C(=O)N1CC[C@H]([NH2+]Cc2cncn2Cc2ccc(C#N)cc2)C1 ZINC000003934642 562939429 /nfs/dbraw/zinc/93/94/29/562939429.db2.gz WMUCUAKPEIPDIK-FQEVSTJZSA-N 1 0 446.580 3.314 1 30 IGEFRO CCOC(=O)[C@H]1[C@@H]2CC[C@H](C[C@H]1OS(=O)(=O)c1cccc3c1cccc3N(C)C)[N@@H+]2C ZINC000026837813 563037426 /nfs/dbraw/zinc/03/74/26/563037426.db2.gz NPCOJAZHFIITJO-BTIFBSDPSA-N 1 0 446.569 3.026 1 30 IGEFRO CC(=O)N[C@H]1CC2(CC[NH+](Cc3ccccc3)CC2)Oc2ccc(/C=C/C(=O)NO)cc21 ZINC000073224989 563171123 /nfs/dbraw/zinc/17/11/23/563171123.db2.gz KYECKFVRTCOVDO-RCHCNPRSSA-N 1 0 435.524 3.200 1 30 IGEFRO CNC(=[NH2+])Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc(OC)c1O ZINC000085597106 291356154 /nfs/dbraw/zinc/35/61/54/291356154.db2.gz ZQCOWWXCXSNNJH-FNORWQNLSA-N 1 0 427.501 3.372 1 30 biogenic,in-vitro IGEFRO Cc1cc(COc2ccc(NC(=O)[C@H]3C[N@H+](C)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1 ZINC000013587728 562995817 /nfs/dbraw/zinc/99/58/17/562995817.db2.gz XXYKPFAJBJFQQP-VXKWHMMOSA-N 1 0 448.523 3.134 1 30 IGEFRO N#C[C@@H](c1cccnc1)N1CCN(C(=O)C[NH2+]CC(c2ccccc2)c2ccccc2)CC1 ZINC000013729257 563001642 /nfs/dbraw/zinc/00/16/42/563001642.db2.gz CYNJJRMWTSDYEW-SANMLTNESA-N 1 0 439.563 3.212 1 30 IGEFRO Cc1ccc2oc(=O)c(C[C@@H](CCc3ccc(OCC[NH+](C)C)cc3)C(=O)NO)cc2c1 ZINC000034851708 563088224 /nfs/dbraw/zinc/08/82/24/563088224.db2.gz WRLLSTLVYRVAEC-LJQANCHMSA-N 1 0 438.524 3.339 1 30 IGEFRO COc1ccc([C@@H]2CC(=NN3C(=O)CNC3=S)[C@H](C)[C@@H](c3ccc(OC)cc3)[NH2+]2)cc1 ZINC000045349491 563132109 /nfs/dbraw/zinc/13/21/09/563132109.db2.gz ZNPDXPVDMWYVRA-TZXNCVEGSA-N 1 0 438.553 3.188 1 30 IGEFRO Cn1c2cc(C#N)ccc2c2nc(N3CCC[C@@H]([NH3+])C3)n(Cc3ccccc3Cl)c2c1=O ZINC000095564284 563183161 /nfs/dbraw/zinc/18/31/61/563183161.db2.gz YNPXQSRWHGOMHV-QGZVFWFLSA-N 1 0 446.942 3.389 1 30 IGEFRO Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[NH2+]C(c2ccccc2)c2ccccc2)CC1 ZINC000096209980 563196508 /nfs/dbraw/zinc/19/65/08/563196508.db2.gz RJKFZZBPTCGMAY-RUZDIDTESA-N 1 0 439.563 3.478 1 30 investigational IGEFRO CCOC(=O)C[N+]12CCc3cc4c(cc3[C@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000040901486 717127889 /nfs/dbraw/zinc/12/78/89/717127889.db2.gz AYLIKUXHPLHULR-OEPVSBQMSA-N 1 0 426.489 3.166 1 30 IGEFRO N#C[C@@H](c1cccnc1)N1CCN(C(=O)C[NH2+][C@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000013729282 563001584 /nfs/dbraw/zinc/00/15/84/563001584.db2.gz BGSCELVHAPWUET-FTJBHMTQSA-N 1 0 439.563 3.364 1 30 IGEFRO CCc1cc(-c2ccccc2)cc(CC)[n+]1CC(=O)OCc1ccc(S(N)(=O)=O)cc1 ZINC000013804455 563008327 /nfs/dbraw/zinc/00/83/27/563008327.db2.gz MEMVQJOHDSHDMK-UHFFFAOYSA-N 1 0 439.557 3.157 1 30 IGEFRO N#Cc1ccccc1Cn1c(=O)c2cc(Br)ccc2nc1N1CCC[C@@H]([NH3+])C1 ZINC000014961075 563016066 /nfs/dbraw/zinc/01/60/66/563016066.db2.gz SNDYOAGMAZLRJN-QGZVFWFLSA-N 1 0 438.329 3.006 1 30 IGEFRO Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2ccccc2)=CC4=[NH+]CC3)cc1 ZINC000028895567 563068712 /nfs/dbraw/zinc/06/87/12/563068712.db2.gz DCFUFBKSWWOBMO-UHFFFAOYSA-N 1 0 445.544 3.291 1 30 IGEFRO C[C@H](O)CNC(=[NH2+])NC(O)=Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2 ZINC000029129974 563075527 /nfs/dbraw/zinc/07/55/27/563075527.db2.gz JGJCMKRVGNTUNF-BALBBAFXSA-N 1 0 434.584 3.435 1 30 IGEFRO CNC(=O)c1c(NCC2CCC3(CC3)CC2)nc(C#N)nc1OCCC1CC[NH+](C)CC1 ZINC000040918509 563111872 /nfs/dbraw/zinc/11/18/72/563111872.db2.gz PFNHYFHJCWNICY-UHFFFAOYSA-N 1 0 440.592 3.201 1 30 IGEFRO CCCc1nn(CN2CC[NH+](C)CC2)c(=S)n1N=Cc1c[nH]nc1-c1ccc(C)cc1 ZINC000043059587 563117593 /nfs/dbraw/zinc/11/75/93/563117593.db2.gz UDKKBJYQBOTWLN-BUVRLJJBSA-N 1 0 438.605 3.152 1 30 IGEFRO CC(=O)Nc1ccc2ccn(-c3cc(NCC[NH+]4CCCC4)n4ncc(C#N)c4n3)c2c1 ZINC000084711038 563177406 /nfs/dbraw/zinc/17/74/06/563177406.db2.gz VROBSOYWNQARKV-UHFFFAOYSA-N 1 0 428.500 3.011 1 30 IGEFRO CC(=O)Nc1ccc2ccn(-c3cc(NCCC[NH+]4CCCC4)n4ncc(C#N)c4n3)c2c1 ZINC000084711042 563177439 /nfs/dbraw/zinc/17/74/39/563177439.db2.gz CBGDEHATHAAROF-UHFFFAOYSA-N 1 0 442.527 3.401 1 30 IGEFRO Cc1cc(C)n(-c2cc(NC(=O)CN3CC[C@@H](C[NH+](C)C)C3)nc(-c3ccc(C)o3)n2)n1 ZINC000014975579 563016895 /nfs/dbraw/zinc/01/68/95/563016895.db2.gz UAAYMUFGVDVSAW-SFHVURJKSA-N 1 0 437.548 3.319 1 30 IGEFRO C[NH+](C)CCNc1nc(NN=Cc2nccn2Cc2ccc(F)cc2)nc2ccccc21 ZINC000084709887 563177237 /nfs/dbraw/zinc/17/72/37/563177237.db2.gz OUZIJFXYGQAFOZ-JFLMPSFJSA-N 1 0 432.507 3.433 1 30 IGEFRO CCOC(=O)[C@@H]1C[C@@]23C[N@H+](C)C[C@@H](CCC4=C2[C@@H]1CC4=O)[C@@]31CC[C@](CC)(OC)OC1 ZINC000084726418 563178221 /nfs/dbraw/zinc/17/82/21/563178221.db2.gz YJVZDJRKHRBYPE-MHIGJHPRSA-N 1 0 431.573 3.346 1 30 IGEFRO CCOC(=O)[C@@H]1C[C@@]23C[N@H+](C)C[C@@H](CCC4=C2[C@@H]1CC4=O)[C@]31CC[C@](CC)(OC)OC1 ZINC000084726413 563178240 /nfs/dbraw/zinc/17/82/40/563178240.db2.gz YJVZDJRKHRBYPE-GRWYKSGNSA-N 1 0 431.573 3.346 1 30 IGEFRO Cc1cccc(C)c1Nc1ncc(C2=CCC(CN3CCN(C)CC3)=[S+]2)n2cncc12 ZINC000028639683 581093068 /nfs/dbraw/zinc/09/30/68/581093068.db2.gz AYAKAMXVVSOMGA-UHFFFAOYSA-N 1 0 433.605 3.337 1 30 IGEFRO CCOC(=O)C[N+]12CCc3cc4c(cc3[C@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000040899998 717127891 /nfs/dbraw/zinc/12/78/91/717127891.db2.gz PDOHKOCMSHZTKE-OEPVSBQMSA-N 1 0 426.489 3.166 1 30 IGEFRO CC(C)(C)c1ccc(CNC(=S)NCc2ccc(NS(=O)(=O)CC[NH3+])cc2)cc1 ZINC000028469769 563055467 /nfs/dbraw/zinc/05/54/67/563055467.db2.gz BIHZJDNFKFQMIZ-UHFFFAOYSA-N 1 0 434.631 3.260 1 30 IGEFRO C=CC[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000028967826 563071046 /nfs/dbraw/zinc/07/10/46/563071046.db2.gz XITFBGRIQVATMB-ABAIWWIYSA-N 1 0 447.383 3.134 1 30 IGEFRO CC#CCn1c2c(ccn(Cc3cccc4ccccc43)c2=O)nc1N1CCC[C@H]([NH3+])C1 ZINC000029045184 563072516 /nfs/dbraw/zinc/07/25/16/563072516.db2.gz WNINPLMMCUEPMC-NRFANRHFSA-N 1 0 425.536 3.350 1 30 IGEFRO N#C[C@H](c1cccnc1)N1CCN(C(=O)C[NH2+]CC(c2ccccc2)c2ccccc2)CC1 ZINC000013729260 563001623 /nfs/dbraw/zinc/00/16/23/563001623.db2.gz CYNJJRMWTSDYEW-AREMUKBSSA-N 1 0 439.563 3.212 1 30 IGEFRO N#Cc1ncc2nc1OCCCCCOc1cc(OCCC[NH3+])c(Cl)cc1NC(=O)N2 ZINC000014958184 563015927 /nfs/dbraw/zinc/01/59/27/563015927.db2.gz DEGQJEIORYDUEY-UHFFFAOYSA-N 1 0 446.895 3.315 1 30 IGEFRO O=C1C(=Cc2cccc(F)c2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000040709779 563106040 /nfs/dbraw/zinc/10/60/40/563106040.db2.gz JTLUOQLFUGTSII-IBTVHQIVSA-N 1 0 447.506 3.358 1 30 IGEFRO C[NH+](C)C[C@@H](OC(=O)N1Cc2c(Nc3ccnc(C#N)n3)n[nH]c2C1(C)C)c1ccccc1 ZINC000043134435 563119085 /nfs/dbraw/zinc/11/90/85/563119085.db2.gz UQHBHFFBUUMTEZ-QGZVFWFLSA-N 1 0 446.515 3.305 1 30 IGEFRO C[N+](C)(Cc1ccc(NC(=O)CCCC(=O)ON2C(=O)CCC2=O)cc1)c1ccccc1 ZINC000073316999 563172506 /nfs/dbraw/zinc/17/25/06/563172506.db2.gz AINAKQFQOCJBDN-UHFFFAOYSA-O 1 0 438.504 3.170 1 30 IGEFRO CCO[C@@]1(CC)CC[C@]2(CO1)[C@H]1C[N@H+](C)C[C@@]23C[C@@H](C(=O)OC)[C@H]2CC(=O)C(=C23)CC1 ZINC000084726430 563178186 /nfs/dbraw/zinc/17/81/86/563178186.db2.gz ZFSSBWPJSMFMQB-MHIGJHPRSA-N 1 0 431.573 3.346 1 30 IGEFRO CCCCCCCCC[NH2+][C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1OCCCCCCCCC ZINC000095552456 563180889 /nfs/dbraw/zinc/18/08/89/563180889.db2.gz FCGZSNKVXACTQQ-FHWMYVSESA-N 1 0 431.658 3.288 1 30 IGEFRO COc1ccccc1CCNC(=[NH2+])Nc1nc(-c2ccc(CNC(C)=O)s2)cs1 ZINC000003928847 562939451 /nfs/dbraw/zinc/93/94/51/562939451.db2.gz SKODLMDJQYOMLU-UHFFFAOYSA-N 1 0 429.571 3.295 1 30 IGEFRO CN(C)/C=[NH+]/CCN1c2cc(F)ccc2N2CCC(=O)C(C(=O)Nc3ccccc3F)=C12 ZINC000013817151 563009489 /nfs/dbraw/zinc/00/94/89/563009489.db2.gz PMEWUIPBGHKZSJ-VULFUBBASA-N 1 0 439.466 3.004 1 30 IGEFRO CC(C)C[C@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CC[NH+](CCO)CC3)cc2)c1 ZINC000027197110 563040492 /nfs/dbraw/zinc/04/04/92/563040492.db2.gz WNBYROIOFHRCHS-VWLOTQADSA-N 1 0 434.584 3.237 1 30 IGEFRO N#C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(-c2cn(Cc3cccc(Cl)c3)nn2)cc1 ZINC000096283311 563197187 /nfs/dbraw/zinc/19/71/87/563197187.db2.gz NTSFWZVBIVORHZ-SFTDATJTSA-N 1 0 434.931 3.031 1 30 IGEFRO [NH3+][C@@H](CS)C(=O)Nc1ccc(NC(=O)Cc2ccccc2)c(C(=O)c2ccccc2)c1 ZINC000013863768 563013360 /nfs/dbraw/zinc/01/33/60/563013360.db2.gz UMSCZQBVWJHNFS-FQEVSTJZSA-N 1 0 433.533 3.294 1 30 IGEFRO N#Cc1ccc(CN2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000022939216 563026730 /nfs/dbraw/zinc/02/67/30/563026730.db2.gz ZBWYYTCTRHNNTG-UHFFFAOYSA-N 1 0 425.540 3.371 1 30 IGEFRO Cc1ccc2oc(=O)c(C[C@H](CCc3ccc(OCC[NH+](C)C)cc3)C(=O)NO)cc2c1 ZINC000034851710 563088281 /nfs/dbraw/zinc/08/82/81/563088281.db2.gz WRLLSTLVYRVAEC-IBGZPJMESA-N 1 0 438.524 3.339 1 30 IGEFRO C=CCc1ccccc1OC[C@H](O)C[NH+]1CCC(CN2C(=O)c3ccccc3C2=O)CC1 ZINC000049035653 563136286 /nfs/dbraw/zinc/13/62/86/563136286.db2.gz ZRTLUFPYPDJNIH-OAQYLSRUSA-N 1 0 434.536 3.163 1 30 IGEFRO CCOC(=O)C[N@@+]12CCc3cc4c(cc3[C@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000253666830 717167081 /nfs/dbraw/zinc/16/70/81/717167081.db2.gz PDOHKOCMSHZTKE-CLOONOSVSA-N 1 0 426.489 3.166 1 30 IGEFRO C=C(C1CCCCC1)[C@H]1CC[C@@](C)(O)[C@H]2CC[C@@](O)(CCNC(NCCCO)=[NH+]C)[C@H]2C1 ZINC000085549768 291352307 /nfs/dbraw/zinc/35/23/07/291352307.db2.gz LSYYDOLSUOZEAX-AZQMGYJQSA-N 1 0 449.680 3.369 1 30 biogenic,in-vitro IGEFRO CC(C)[NH+]1CCC(Oc2ccc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3=O)cc2)CC1 ZINC000028870342 563067457 /nfs/dbraw/zinc/06/74/57/563067457.db2.gz MASOVIWXQOKCRO-UHFFFAOYSA-N 1 0 446.551 3.299 1 30 IGEFRO O=C1C(=Cc2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5 ZINC000036269741 563092396 /nfs/dbraw/zinc/09/23/96/563092396.db2.gz WXOUFNFMPVMGFZ-NMMXZYNTSA-N 1 0 429.516 3.219 3 30 IGEFRO CCCOc1ccc2c(c1)C(=NN1CC(=O)N(CCCC[NH+]3CCCCC3)C1=O)CCO2 ZINC000040918715 563111879 /nfs/dbraw/zinc/11/18/79/563111879.db2.gz CGWWYJGUSQNHBU-NJNXFGOHSA-N 1 0 442.560 3.492 1 30 IGEFRO CCCCCCCCCCCCC(=O)N1CCCC[C@@H]1CNC(=O)[C@@H]([NH3+])CCC(N)=O ZINC000043307737 563120015 /nfs/dbraw/zinc/12/00/15/563120015.db2.gz FOZJFUNCOLOFHZ-RTWAWAEBSA-N 1 0 438.657 3.388 1 30 IGEFRO CO[C@@H]1[C@H](OC(=O)NCC[C@H]2CCC[N@@H+]2C)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000045290144 563128731 /nfs/dbraw/zinc/12/87/31/563128731.db2.gz KSWZCYVSONLSEW-IBYXJFIJSA-N 1 0 436.593 3.273 1 30 IGEFRO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)cc3)CC(=NN3C(=O)CNC3=S)[C@H]2C)cc1 ZINC000045349488 563132050 /nfs/dbraw/zinc/13/20/50/563132050.db2.gz ZNPDXPVDMWYVRA-QKSJKGFMSA-N 1 0 438.553 3.188 1 30 IGEFRO CC#CCn1c(=O)c2c(ccn2Cc2ccc3cc(C)ccc3n2)nc1N1CCC[C@@H]([NH3+])C1 ZINC000095602527 563193234 /nfs/dbraw/zinc/19/32/34/563193234.db2.gz GGVDIRDBRTZHPW-HXUWFJFHSA-N 1 0 440.551 3.054 1 30 IGEFRO N#C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])Cc1ccc(-c2cn(Cc3ccccc3Cl)nn2)cc1 ZINC000096283312 563197179 /nfs/dbraw/zinc/19/71/79/563197179.db2.gz XNYPZBCCPFEFKG-FPOVZHCZSA-N 1 0 434.931 3.031 1 30 IGEFRO N#Cc1c(F)cc([C@H]2[C@H]3C(=O)N(Cc4ccc(F)cc4)C(=O)[C@H]3[C@@H]3CCC[N@H+]23)cc1F ZINC000096940486 563200314 /nfs/dbraw/zinc/20/03/14/563200314.db2.gz UITNKVFJZVLEBB-TUFLPTIASA-N 1 0 425.410 3.296 1 30 IGEFRO C=CCN(C(=O)[C@H]([NH3+])Cc1c(C)cc(O)cc1C)[C@H](C)C(=O)NCCCc1ccccc1 ZINC000013735488 563002330 /nfs/dbraw/zinc/00/23/30/563002330.db2.gz JJTYOLGLWKRDFD-HYBUGGRVSA-N 1 0 437.584 3.031 1 30 IGEFRO CCCCCCCCC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC ZINC000014254359 563014462 /nfs/dbraw/zinc/01/44/62/563014462.db2.gz BCRHIOMGOHZPSX-GOSISDBHSA-N 1 0 439.622 3.287 1 30 IGEFRO C=CCNc1cccc([C@@H](O)C[NH2+][C@H](C)Cc2c[nH]c3c2cccc3OS(C)(=O)=O)c1 ZINC000028354647 563053310 /nfs/dbraw/zinc/05/33/10/563053310.db2.gz KIBSDAKEXRNNSH-IERDGZPVSA-N 1 0 443.569 3.358 1 30 IGEFRO CNC(=O)c1c(NCC2CCC3(CCC3)CC2)nc(C#N)nc1OCC1CC[NH+](C)CC1 ZINC000040407676 563101473 /nfs/dbraw/zinc/10/14/73/563101473.db2.gz YGPSKVNTXPFUTN-UHFFFAOYSA-N 1 0 440.592 3.201 1 30 IGEFRO O=C1C(=Cc2ccccc2F)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000040802653 563106873 /nfs/dbraw/zinc/10/68/73/563106873.db2.gz WVHLCFNQDOEASH-XSFLKHCWSA-N 1 0 447.506 3.358 1 30 IGEFRO CNC(=O)/C(CCCCC[C@H]([NH2+]Cc1ccc(OC)cc1)C(=O)Nc1ccccc1)=N\O ZINC000071316223 563161961 /nfs/dbraw/zinc/16/19/61/563161961.db2.gz HOFGLVFPEGFCCX-YLDWGVLHSA-N 1 0 440.544 3.319 1 30 IGEFRO C#Cc1cccc(Nc2ncnc3ccc(OCCCC[NH2+]CCS(C)(=O)=O)cc32)c1 ZINC000014945051 563015208 /nfs/dbraw/zinc/01/52/08/563015208.db2.gz WLLKPDBSPXZCTG-UHFFFAOYSA-N 1 0 438.553 3.148 1 30 IGEFRO N#Cc1ccc(Cn2cncc2C[NH2+][C@@H]2CCN(C(=O)c3cccc4ccccc43)C2=O)cc1 ZINC000033999240 563085248 /nfs/dbraw/zinc/08/52/48/563085248.db2.gz KROZOAVPHLMZHO-RUZDIDTESA-N 1 0 449.514 3.487 1 30 IGEFRO CCOc1ccc2c(c1)C(=NN1CC(=O)N(CCCC[NH+]3CCCCC3)C1=O)CCO2 ZINC000040404617 563101191 /nfs/dbraw/zinc/10/11/91/563101191.db2.gz BPXSRCRJMMFZMM-HIXSDJFHSA-N 1 0 428.533 3.102 1 30 IGEFRO COCCCn1c(CN2c3ccccc3/C(=N\OCCC[NH+](C)C)C2=O)nc2ccccc21 ZINC000043070827 563118098 /nfs/dbraw/zinc/11/80/98/563118098.db2.gz SINMSCYDXCSBEA-SOYKGTTHSA-N 1 0 449.555 3.292 1 30 IGEFRO C[NH+](C)CCOc1cc(N2CCCC2)c(NC(=O)Nc2cnc(C#N)cn2)cc1Cl ZINC000014956153 563015854 /nfs/dbraw/zinc/01/58/54/563015854.db2.gz WFWBOWZJVCQQNW-UHFFFAOYSA-N 1 0 429.912 3.186 1 30 IGEFRO Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCc2ccccc2)=CC4=[NH+]CC3)cc1 ZINC000028895508 563068727 /nfs/dbraw/zinc/06/87/27/563068727.db2.gz MMKIOVADSCMIMX-UHFFFAOYSA-N 1 0 431.517 3.249 1 30 IGEFRO N#Cc1c2ncnc(N3CC[NH+](CCc4c[nH]c5ccccc45)CC3)c2n2c1CCCC2 ZINC000013559621 562994021 /nfs/dbraw/zinc/99/40/21/562994021.db2.gz FMKRSOMSQRDCJI-UHFFFAOYSA-N 1 0 425.540 3.485 1 30 IGEFRO C=CCN(C(=O)[C@@H]([NH3+])Cc1c(C)cc(O)cc1C)[C@H](C)C(=O)NCCCc1ccccc1 ZINC000013735485 563002350 /nfs/dbraw/zinc/00/23/50/563002350.db2.gz JJTYOLGLWKRDFD-YKSBVNFPSA-N 1 0 437.584 3.031 1 30 IGEFRO C[NH+](C)CCCN1c2cc(F)ccc2N2CCC(=O)C(C(=O)Nc3ccccc3F)=C12 ZINC000013817127 563009472 /nfs/dbraw/zinc/00/94/72/563009472.db2.gz PLGJGNUGXKKSIG-UHFFFAOYSA-N 1 0 426.467 3.366 1 30 IGEFRO O=C1C(=Cc2ccc(F)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000027413606 563041971 /nfs/dbraw/zinc/04/19/71/563041971.db2.gz AWAQOPSDMCQZAA-XSFLKHCWSA-N 1 0 447.506 3.358 1 30 IGEFRO C[C@H]1CCC[N@@H+]1CCCOc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)cc1 ZINC000028870317 563067472 /nfs/dbraw/zinc/06/74/72/563067472.db2.gz JLSJGHSBQQCGOK-FQEVSTJZSA-N 1 0 446.551 3.300 1 30 IGEFRO [NH3+]Cc1ccc2c(c1)C1(CO2)CCN(C(=O)c2ccc(C#Cc3ccc(O)cc3)o2)CC1 ZINC000029126377 563074567 /nfs/dbraw/zinc/07/45/67/563074567.db2.gz LMHLIHSEAUMKJQ-UHFFFAOYSA-N 1 0 428.488 3.410 1 30 IGEFRO CCOC(=O)C[N@@+]12CCc3cc4c(cc3[C@@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000253665283 717167187 /nfs/dbraw/zinc/16/71/87/717167187.db2.gz AYLIKUXHPLHULR-DFBJGRDBSA-N 1 0 426.489 3.166 1 30 IGEFRO N#C[C@H](c1cccnc1)N1CCN(C(=O)C[NH2+][C@@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000013729285 563001562 /nfs/dbraw/zinc/00/15/62/563001562.db2.gz BGSCELVHAPWUET-IZZNHLLZSA-N 1 0 439.563 3.364 1 30 IGEFRO [NH3+][C@@H](CC(=O)N1CCc2[nH]nc(C(F)(F)C(F)(F)F)c2C1)Cc1cc(F)ccc1F ZINC000014948951 563015579 /nfs/dbraw/zinc/01/55/79/563015579.db2.gz VLKUCSKVQBSYBF-LLVKDONJSA-N 1 0 438.347 3.187 1 30 IGEFRO CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2ccn(Cc3nc(C)cc4ccccc43)c(=O)c21 ZINC000029045186 563072513 /nfs/dbraw/zinc/07/25/13/563072513.db2.gz AUCOHJQQGOKUDK-HXUWFJFHSA-N 1 0 440.551 3.054 1 30 IGEFRO CCOC(=O)C[N@+]12CCc3cc4c(cc3[C@@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000253665297 717167200 /nfs/dbraw/zinc/16/72/00/717167200.db2.gz AYLIKUXHPLHULR-UQBPGWFLSA-N 1 0 426.489 3.166 1 30 IGEFRO Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[NH2+]C2c3ccccc3-c3ccccc32)CC1 ZINC000013833193 563011690 /nfs/dbraw/zinc/01/16/90/563011690.db2.gz MEYSMLZUSBBUPA-RUZDIDTESA-N 1 0 437.547 3.459 1 30 IGEFRO COc1ccccc1-c1ccc(-c2cccc(Br)c2)n1CC(=O)NC(N)=[NH2+] ZINC000029039666 563071865 /nfs/dbraw/zinc/07/18/65/563071865.db2.gz NVSYAGREWIRKHI-UHFFFAOYSA-N 1 0 427.302 3.393 1 30 IGEFRO CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1)[NH2+]CC(=O)N1CCC[C@H]1C#N ZINC000040900687 563110938 /nfs/dbraw/zinc/11/09/38/563110938.db2.gz HAJMAVJUBNXKDC-DAYGRLMNSA-N 1 0 437.371 3.238 1 30 IGEFRO CSC1=CC(=O)C(Br)=C[C@]12C=CNC1=C2C2=[NH+]CCc3cn(C)c(c32)C1=O ZINC000043064896 563117884 /nfs/dbraw/zinc/11/78/84/563117884.db2.gz PJXXBELCKGMRLV-HXUWFJFHSA-N 1 0 442.338 3.032 1 30 IGEFRO C=CCc1ccccc1OC[C@@H](O)C[NH+]1CCC(CN2C(=O)c3ccccc3C2=O)CC1 ZINC000049035655 563136281 /nfs/dbraw/zinc/13/62/81/563136281.db2.gz ZRTLUFPYPDJNIH-NRFANRHFSA-N 1 0 434.536 3.163 1 30 IGEFRO O=C1C(=Cc2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H]1O5 ZINC000008036017 562949081 /nfs/dbraw/zinc/94/90/81/562949081.db2.gz WXOUFNFMPVMGFZ-DWGGKOJLSA-N 1 0 429.516 3.219 1 30 IGEFRO CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CC[NH+](CCO)CC3)cc2)c1 ZINC000013525713 562991604 /nfs/dbraw/zinc/99/16/04/562991604.db2.gz WNBYROIOFHRCHS-RUZDIDTESA-N 1 0 434.584 3.237 1 30 IGEFRO O=C1C(=Cc2ccc(F)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000013652307 562999344 /nfs/dbraw/zinc/99/93/44/562999344.db2.gz AWAQOPSDMCQZAA-PMDSDZCYSA-N 1 0 447.506 3.358 1 30 IGEFRO CSC1=CC(=O)C(Br)=C[C@]12C=CNC1=C2C2=[NH+]CCc3c[nH]c(c32)C1=O ZINC000043524002 563120712 /nfs/dbraw/zinc/12/07/12/563120712.db2.gz XCVKIRRNAMQALM-LJQANCHMSA-N 1 0 428.311 3.022 1 30 IGEFRO COc1cccc(-n2ncc3c2ncnc3N=NCc2ccc(OCC[NH+](C)C)cc2)c1 ZINC000014946189 563015357 /nfs/dbraw/zinc/01/53/57/563015357.db2.gz MKHJVBRHUVFONY-VULFUBBASA-N 1 0 431.500 3.211 1 30 IGEFRO CCOC(=O)C[N@+]12CCc3cc4c(cc3[C@H]1Cc1ccc(OC)c(OC)c1C2)OCO4 ZINC000253665292 717167017 /nfs/dbraw/zinc/16/70/17/717167017.db2.gz AYLIKUXHPLHULR-KBMIEXCESA-N 1 0 426.489 3.166 1 30 IGEFRO Cc1cc(OCCCCCNC(N)=[NH2+])cc(OS(=O)(=O)c2ccccc2Cl)c1 ZINC000029341876 563078583 /nfs/dbraw/zinc/07/85/83/563078583.db2.gz PZDQWFGROZEEBN-UHFFFAOYSA-N 1 0 425.938 3.239 1 30 IGEFRO C[NH2+]CC1(c2ccc(N3CCc4c(C#N)nn(-c5ccc(OC)cc5)c4C3=O)cc2)CC1 ZINC000040393270 563100124 /nfs/dbraw/zinc/10/01/24/563100124.db2.gz BDUIPRZETCZQER-UHFFFAOYSA-N 1 0 427.508 3.206 1 30 IGEFRO COc1ccc([C@@H]2[NH2+][C@H](c3ccc(OC)cc3)CC(=NN3C(=O)CNC3=S)[C@@H]2C)cc1 ZINC000045349485 563132072 /nfs/dbraw/zinc/13/20/72/563132072.db2.gz ZNPDXPVDMWYVRA-OEGUUFSUSA-N 1 0 438.553 3.188 1 30 IGEFRO CO[C@H](C[C@H](CCN1CC[NH+](CCc2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1 ZINC000064526859 563154420 /nfs/dbraw/zinc/15/44/20/563154420.db2.gz JIBIPYGNBCVWPR-LADGPHEKSA-N 1 0 443.563 3.275 1 30 IGEFRO N#Cc1ccc(Cn2cncc2C[NH2+][C@H]2CCN(C(=O)c3cccc4ccccc43)C2=O)cc1 ZINC000072175494 563165420 /nfs/dbraw/zinc/16/54/20/563165420.db2.gz KROZOAVPHLMZHO-VWLOTQADSA-N 1 0 449.514 3.487 1 30 IGEFRO CCOC(=O)C[N@+]12CCc3cc4c(cc3[C@@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000253666842 717167152 /nfs/dbraw/zinc/16/71/52/717167152.db2.gz PDOHKOCMSHZTKE-UQBPGWFLSA-N 1 0 426.489 3.166 1 30 IGEFRO COc1ccccc1CCNC(=[NH2+])Nc1nc(-c2cc(C)c(CNC(C)=O)o2)cs1 ZINC000013557281 562993310 /nfs/dbraw/zinc/99/33/10/562993310.db2.gz HJYJXJULAXJDRS-UHFFFAOYSA-N 1 0 427.530 3.135 1 30 IGEFRO C[C@@H]1CCC[N@@H+]1CCCOc1ccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)cc1 ZINC000028870290 563067483 /nfs/dbraw/zinc/06/74/83/563067483.db2.gz JLSJGHSBQQCGOK-HXUWFJFHSA-N 1 0 446.551 3.300 1 30 IGEFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2cc3cc(C#N)ccc3[nH]2)CC1 ZINC000040577119 563105381 /nfs/dbraw/zinc/10/53/81/563105381.db2.gz ZDQIWLYZMZKCKZ-UHFFFAOYSA-N 1 0 431.540 3.380 1 30 IGEFRO CO[C@H](C[C@H](CC[NH+]1CCN(Cc2ccccc2)CC1)C(=O)NO)c1ccc(F)cc1 ZINC000064513816 563154200 /nfs/dbraw/zinc/15/42/00/563154200.db2.gz BUAQHXYXWQNBFC-JTHBVZDNSA-N 1 0 429.536 3.233 1 30 IGEFRO CCCCCCCCC[NH2+][C@@H]1[C@@H](OCCCCCCCCC)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O ZINC000095554985 563181211 /nfs/dbraw/zinc/18/12/11/563181211.db2.gz FCGZSNKVXACTQQ-FSDTYVLISA-N 1 0 431.658 3.288 1 30 IGEFRO N#Cc1cccc(C(=O)NC[C@@H](O)C[NH+]2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c1 ZINC000095564132 563183090 /nfs/dbraw/zinc/18/30/90/563183090.db2.gz PXQMPHKMJWQPRD-QGZVFWFLSA-N 1 0 448.350 3.499 1 30 IGEFRO N#C[C@@H](c1cccnc1)N1CCN(C(=O)C[NH2+][C@@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000013729279 563001570 /nfs/dbraw/zinc/00/15/70/563001570.db2.gz BGSCELVHAPWUET-UIOOFZCWSA-N 1 0 439.563 3.364 1 30 IGEFRO N#C[C@H](c1cccnc1)N1CCN(C(=O)C[NH2+][C@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000013729288 563001574 /nfs/dbraw/zinc/00/15/74/563001574.db2.gz BGSCELVHAPWUET-CLJLJLNGSA-N 1 0 439.563 3.364 1 30 IGEFRO O=C1C(=Cc2ccccc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000028755894 563063365 /nfs/dbraw/zinc/06/33/65/563063365.db2.gz WXOUFNFMPVMGFZ-XEGDMQTMSA-N 1 0 429.516 3.219 1 30 in-vivo IGEFRO C=CC[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000028967833 563071115 /nfs/dbraw/zinc/07/11/15/563071115.db2.gz XITFBGRIQVATMB-IAQYHMDHSA-N 1 0 447.383 3.134 1 30 IGEFRO C[NH+]1CCN(CCCN(Cc2ccccn2)C(=O)c2ccc(-c3ccc(C#N)cc3)o2)CC1 ZINC000073219536 563170405 /nfs/dbraw/zinc/17/04/05/563170405.db2.gz PJYZHQNQPJJICP-UHFFFAOYSA-N 1 0 443.551 3.493 1 30 IGEFRO Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[NH2+]C(c2ccccc2)c2ccccc2)CC1 ZINC000096209981 563196491 /nfs/dbraw/zinc/19/64/91/563196491.db2.gz RJKFZZBPTCGMAY-VWLOTQADSA-N 1 0 439.563 3.478 1 30 investigational IGEFRO CCOC(=O)C[N@+]12CCc3cc4c(cc3[C@H]1Cc1cc(OC)c(OC)cc1C2)OCO4 ZINC000253666839 717167007 /nfs/dbraw/zinc/16/70/07/717167007.db2.gz PDOHKOCMSHZTKE-KBMIEXCESA-N 1 0 426.489 3.166 1 30 IGEFRO