smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)[C@H](c1ccccc1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1 ZINC000014979604 581099920 /nfs/dbraw/zinc/09/99/20/581099920.db2.gz RUBHAOAJRSDKHD-QGZVFWFLSA-N 1 2 396.422 2.196 1 0 GEAFLO C[NH2+][C@H](C)[C@@H]1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 ZINC000040466687 205065366 /nfs/dbraw/zinc/06/53/66/205065366.db2.gz IREVOVMSSRKOJM-GHMZBOCLSA-N 1 2 388.443 2.190 1 0 GEAFLO CS(=O)(=O)NC1CC[NH+]([C@@H](c2ccc(Cl)cc2)c2cncnc2)CC1 ZINC000072103316 205303218 /nfs/dbraw/zinc/30/32/18/205303218.db2.gz WOMIMWDMMAJNPN-KRWDZBQOSA-N 1 2 380.901 2.233 1 0 GEAFLO COc1cc2oc3c(nc(C[N@@H+]4CC[C@H](O)C4)[nH]c3=O)c2cc1Br ZINC000084652964 205397173 /nfs/dbraw/zinc/39/71/73/205397173.db2.gz NHINLCTWUHCISC-QMMMGPOBSA-N 1 2 394.225 2.419 1 0 GEAFLO COc1cc2oc3c(nc(C[N@H+]4CC[C@H](O)C4)[nH]c3=O)c2cc1Br ZINC000084652964 205397177 /nfs/dbraw/zinc/39/71/77/205397177.db2.gz NHINLCTWUHCISC-QMMMGPOBSA-N 1 2 394.225 2.419 1 0 GEAFLO Cc1cc(Oc2ccc(S(N)(=O)=O)cc2C[NH+](C)C)ccc1[S@](C)=O ZINC000040424096 205065909 /nfs/dbraw/zinc/06/59/09/205065909.db2.gz GUEUKMXCMIUBEX-XMMPIXPASA-N 1 2 382.507 2.234 1 0 GEAFLO O=c1[nH]c(C[N@H+]2CC[C@H](O)C2)nc2c3cc(Br)c(O)cc3oc21 ZINC000084669516 205396863 /nfs/dbraw/zinc/39/68/63/205396863.db2.gz KQQSWEGICVCXSO-ZETCQYMHSA-N 1 2 380.198 2.116 1 0 GEAFLO O=c1[nH]c(C[N@@H+]2CC[C@H](O)C2)nc2c3cc(Br)c(O)cc3oc21 ZINC000084669516 205396864 /nfs/dbraw/zinc/39/68/64/205396864.db2.gz KQQSWEGICVCXSO-ZETCQYMHSA-N 1 2 380.198 2.116 1 0 GEAFLO C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C(C)(C)CF)C[C@@H]1[NH3+] ZINC000027194396 204853123 /nfs/dbraw/zinc/85/31/23/204853123.db2.gz BSTXFOJOYQKMMX-HZMBPMFUSA-N 1 2 379.407 2.327 1 0 GEAFLO C[NH+]1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1 ZINC000040423404 205065541 /nfs/dbraw/zinc/06/55/41/205065541.db2.gz IVWVPBNVKQKJHI-UHFFFAOYSA-N 1 2 380.423 2.041 1 0 GEAFLO O=C1c2cccnc2-c2c1c1ccccc1c(=O)n2CCC[NH+]1CCOCC1 ZINC000072123325 205306403 /nfs/dbraw/zinc/30/64/03/205306403.db2.gz DTEBVCNLHGOAID-UHFFFAOYSA-N 1 2 375.428 2.330 1 0 GEAFLO CCCCn1nnnc1[C@@H](CC)[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1 ZINC000072135965 205309351 /nfs/dbraw/zinc/30/93/51/205309351.db2.gz BYHUUPHQQOJETQ-GOSISDBHSA-N 1 2 397.527 2.353 3 0 GEAFLO C[NH2+][C@H](C)[C@H]1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 ZINC000040466691 205066317 /nfs/dbraw/zinc/06/63/17/205066317.db2.gz IREVOVMSSRKOJM-MNOVXSKESA-N 1 2 388.443 2.190 1 0 GEAFLO CCN(CC)c1ncnc2c1ncn2[C@H]1C[N@H+](Cc2ccccc2)C[C@@H](CO)O1 ZINC000061925763 205184362 /nfs/dbraw/zinc/18/43/62/205184362.db2.gz GKMYTJODJHDQRO-ZWKOTPCHSA-N 1 2 396.495 2.064 3 0 GEAFLO CCN(CC)c1ncnc2c1ncn2[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H](CO)O1 ZINC000061925763 205184365 /nfs/dbraw/zinc/18/43/65/205184365.db2.gz GKMYTJODJHDQRO-ZWKOTPCHSA-N 1 2 396.495 2.064 3 0 GEAFLO C[N@@H+]1[C@@H]2CC[C@H]1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3CCF)CC2 ZINC000013650312 204501812 /nfs/dbraw/zinc/50/18/12/204501812.db2.gz BIZLICKRCDETKA-OLZOCXBDSA-N 1 2 391.418 2.481 1 0 GEAFLO C[N@H+]1[C@@H]2CC[C@H]1CN(c1cc3c(cc1F)c(=O)c(C(=O)O)cn3CCF)CC2 ZINC000013650312 204501814 /nfs/dbraw/zinc/50/18/14/204501814.db2.gz BIZLICKRCDETKA-OLZOCXBDSA-N 1 2 391.418 2.481 1 0 GEAFLO c1n[nH]cc1-c1cnn2cc(-c3ccc(OCC[NH+]4CCOCC4)cc3)cnc12 ZINC000064513684 205190299 /nfs/dbraw/zinc/19/02/99/205190299.db2.gz JRKYKAKARRYSSS-UHFFFAOYSA-N 1 2 390.447 2.497 1 0 GEAFLO COCC[NH+](CCOC)Cc1coc(-c2cc(OC)c(OC)c(OC)c2)n1 ZINC000072181835 205317878 /nfs/dbraw/zinc/31/78/78/205317878.db2.gz OURIJGLBMWVGSF-UHFFFAOYSA-N 1 2 380.441 2.462 1 0 GEAFLO CNc1[nH]c2cc(-c3cnc4[nH]c(=O)n(CC5CCOCC5)c4n3)ccc2[nH+]1 ZINC000082154578 205389872 /nfs/dbraw/zinc/38/98/72/205389872.db2.gz WNCXJXHENRZPRH-UHFFFAOYSA-N 1 2 379.424 2.131 1 0 GEAFLO CNc1[nH]c2ccc(-c3cnc4[nH]c(=O)n(CC5CCOCC5)c4n3)cc2[nH+]1 ZINC000082154578 205389876 /nfs/dbraw/zinc/38/98/76/205389876.db2.gz WNCXJXHENRZPRH-UHFFFAOYSA-N 1 2 379.424 2.131 1 0 GEAFLO Cc1ncc2c(c1-c1noc([C@H]3CCC[N@H+]3C)n1)CCN(C(=O)c1cnc[nH]1)C2 ZINC000019792515 207160399 /nfs/dbraw/zinc/16/03/99/207160399.db2.gz DUVQLPRXWHKKQV-MRXNPFEDSA-N 1 2 393.451 2.128 1 0 GEAFLO Cc1ncc2c(c1-c1noc([C@H]3CCC[N@@H+]3C)n1)CCN(C(=O)c1cnc[nH]1)C2 ZINC000019792515 207160404 /nfs/dbraw/zinc/16/04/04/207160404.db2.gz DUVQLPRXWHKKQV-MRXNPFEDSA-N 1 2 393.451 2.128 1 0 GEAFLO CN1C(=O)c2ccccc2[C@H](C(=O)NCC[NH+]2CCOCC2)[C@@H]1c1cccs1 ZINC000020115969 207178981 /nfs/dbraw/zinc/17/89/81/207178981.db2.gz KFBICLAPAOMJAY-OALUTQOASA-N 1 2 399.516 2.107 1 0 GEAFLO NC(=O)[C@H]1Cc2c([nH+]cn2Cc2ccccc2)CN1C(=O)Nc1ccccc1 ZINC000026968632 207321157 /nfs/dbraw/zinc/32/11/57/207321157.db2.gz SZTPYZAXKRQVAC-LJQANCHMSA-N 1 2 375.432 2.376 1 0 GEAFLO O=c1[nH]c2cscc2c(=O)n1CC[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000029471578 207362931 /nfs/dbraw/zinc/36/29/31/207362931.db2.gz SANZDBRFSLRMNI-UHFFFAOYSA-N 1 2 390.896 2.227 1 0 GEAFLO C[NH+]1CCN(Cc2cc(-c3ccc4c(N)cc5n[nH]c(=O)n5c4c3)cs2)CC1 ZINC000084588035 208093515 /nfs/dbraw/zinc/09/35/15/208093515.db2.gz UXQPQUCKOGICTL-UHFFFAOYSA-N 1 2 394.504 2.234 1 0 GEAFLO COc1cc(-c2cn([C@H]3C(=O)N[C@H]4CC[C@@H]3C4)nn2)ccc1-n1c[nH+]c(C)c1 ZINC000084596718 208094088 /nfs/dbraw/zinc/09/40/88/208094088.db2.gz XFUQJGQSRHSODW-ZRGWGRIASA-N 1 2 378.436 2.287 1 0 GEAFLO O=c1[nH]c2cscc2c(=O)n1CC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000029475985 207362266 /nfs/dbraw/zinc/36/22/66/207362266.db2.gz HLDLWRPGEOGGRC-UHFFFAOYSA-N 1 2 390.896 2.227 1 0 GEAFLO CC[N@H+](CCCNC(=O)Cn1cnc2onc(C)c2c1=O)c1cccc(C)c1 ZINC000021531558 207231792 /nfs/dbraw/zinc/23/17/92/207231792.db2.gz WDMLNCGQZIWKTQ-UHFFFAOYSA-N 1 2 383.452 2.034 1 0 GEAFLO CC[N@@H+](CCCNC(=O)Cn1cnc2onc(C)c2c1=O)c1cccc(C)c1 ZINC000021531558 207231796 /nfs/dbraw/zinc/23/17/96/207231796.db2.gz WDMLNCGQZIWKTQ-UHFFFAOYSA-N 1 2 383.452 2.034 1 0 GEAFLO Cc1noc(/C=C/[NH+](C)C)c1S(=O)(=O)N1CCN(c2ccccc2)CC1 ZINC000059818065 136155797 /nfs/dbraw/zinc/15/57/97/136155797.db2.gz GKHJQSMCPZTCKJ-MDZDMXLPSA-N 1 2 376.482 2.026 3 0 GEAFLO O=C(NC1CCCCC1)c1cc2ccccc2n(CC[NH+]2CCOCC2)c1=O ZINC000084617548 208094037 /nfs/dbraw/zinc/09/40/37/208094037.db2.gz FNALEXLCSSYSEC-UHFFFAOYSA-N 1 2 383.492 2.396 1 0 GEAFLO COc1cc(-c2cn([C@@H]3C(=O)N[C@H]4CC[C@@H]3C4)nn2)ccc1-n1c[nH+]c(C)c1 ZINC000084596719 208094120 /nfs/dbraw/zinc/09/41/20/208094120.db2.gz XFUQJGQSRHSODW-VCBZYWHSSA-N 1 2 378.436 2.287 1 0 GEAFLO O=c1[nH]c2cccnc2n1C1CC[NH+](C[C@H]2COc3ccc(F)cc3O2)CC1 ZINC000027903846 207332300 /nfs/dbraw/zinc/33/23/00/207332300.db2.gz VHOYUSGTZKZQNS-HNNXBMFYSA-N 1 2 384.411 2.341 1 0 GEAFLO C[C@@H]1CSc2c(C(=O)O)c(=O)c3cc(F)c(N4CC[C@@H]([NH3+])C4)c(F)c3n21 ZINC000063539364 207794488 /nfs/dbraw/zinc/79/44/88/207794488.db2.gz BJABYARMBVPDHZ-HTQZYQBOSA-N 1 2 381.404 2.182 1 0 GEAFLO C[NH+]1CCN(c2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3n2)CC1 ZINC000036176832 581099927 /nfs/dbraw/zinc/09/99/27/581099927.db2.gz ARXCFPVKEORMCL-UHFFFAOYSA-N 1 2 375.436 2.213 1 0 GEAFLO C[NH+]1CCN(c2ccc3nc(-c4c(N)c5ccccc5[nH]c4=O)[nH]c3n2)CC1 ZINC000036176832 581099928 /nfs/dbraw/zinc/09/99/28/581099928.db2.gz ARXCFPVKEORMCL-UHFFFAOYSA-N 1 2 375.436 2.213 1 0 GEAFLO CN(C(=O)C[NH+](C)C)c1ccc2[nH]c(-c3c(N)c4ccccc4[nH]c3=O)nc2c1 ZINC000040957237 581099960 /nfs/dbraw/zinc/09/99/60/581099960.db2.gz WNVADWMUVOLRPY-UHFFFAOYSA-N 1 2 390.447 2.178 1 0 GEAFLO CN(C(=O)C[NH+](C)C)c1ccc2nc(-c3c(N)c4ccccc4[nH]c3=O)[nH]c2c1 ZINC000040957237 581099961 /nfs/dbraw/zinc/09/99/61/581099961.db2.gz WNVADWMUVOLRPY-UHFFFAOYSA-N 1 2 390.447 2.178 1 0 GEAFLO CS(=O)(=O)c1ccc(-c2c[nH+]cn2-c2ccc(S(C)(=O)=O)cc2)cc1 ZINC000053296980 222010167 /nfs/dbraw/zinc/01/01/67/222010167.db2.gz ZHLJEORWBHSPCT-UHFFFAOYSA-N 1 2 376.459 2.346 1 0 GEAFLO Cc1nnsc1C(=O)N1CCC[C@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000061970949 136156177 /nfs/dbraw/zinc/15/61/77/136156177.db2.gz DVINLIHXGUSZAB-KRWDZBQOSA-N 1 2 389.500 2.412 3 0 GEAFLO C[C@H]1CN(c2cccc3ccccc32)CC[N@@H+]1CN1CC(=O)N2CCC[C@@H]2C1=O ZINC000013642288 210073639 /nfs/dbraw/zinc/07/36/39/210073639.db2.gz RHPMSRVAUFLOEW-LAUBAEHRSA-N 1 2 392.503 2.141 1 0 GEAFLO C[C@H]1CN(c2cccc3ccccc32)CC[N@H+]1CN1CC(=O)N2CCC[C@@H]2C1=O ZINC000013642288 210073643 /nfs/dbraw/zinc/07/36/43/210073643.db2.gz RHPMSRVAUFLOEW-LAUBAEHRSA-N 1 2 392.503 2.141 1 0 GEAFLO Cc1c(C)c(C(=O)NCC[NH+]2CCN(c3ccccn3)CC2)c(C)c(C)c1N ZINC000001847076 209228900 /nfs/dbraw/zinc/22/89/00/209228900.db2.gz XCGBHKFYNWGXQJ-UHFFFAOYSA-N 1 2 381.524 2.449 1 0 GEAFLO CN1C(=O)c2ccccc2[C@@H](C(=O)NCC[NH+]2CCOCC2)[C@H]1c1cccs1 ZINC000020115975 210317334 /nfs/dbraw/zinc/31/73/34/210317334.db2.gz KFBICLAPAOMJAY-RTBURBONSA-N 1 2 399.516 2.107 1 0 GEAFLO CC[C@@H]1Nc2[nH+]cnc(N3CCOCC3)c2N(Cc2ccc(OC)cc2)C1=O ZINC000061959732 535926567 /nfs/dbraw/zinc/92/65/67/535926567.db2.gz YOLQUTFASGKXBO-INIZCTEOSA-N 1 2 383.452 2.059 3 0 GEAFLO COn1cc(C2=[NH+][C@@](c3ccc(F)cc3)(c3ccc(F)nc3)[C@H](C)N2)ccc1=O ZINC000071296043 211043577 /nfs/dbraw/zinc/04/35/77/211043577.db2.gz ZEYKOXALDHNSKI-ZSEKCTLFSA-N 1 2 396.397 2.262 1 0 GEAFLO C[NH+]1CCN(C(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1 ZINC000043204792 210808726 /nfs/dbraw/zinc/80/87/26/210808726.db2.gz WEDKBAZTBXZYBK-UHFFFAOYSA-N 1 2 399.454 2.325 1 0 GEAFLO Cc1nnsc1C(=O)N1CCC[C@@H]([NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000061970950 136156169 /nfs/dbraw/zinc/15/61/69/136156169.db2.gz DVINLIHXGUSZAB-QGZVFWFLSA-N 1 2 389.500 2.412 3 0 GEAFLO c1ccc(CN2CCc3nc(N4CCN(c5cccc[nH+]5)CC4)ncc3C2)nc1 ZINC000015779655 210169814 /nfs/dbraw/zinc/16/98/14/210169814.db2.gz DEVFTXIJSUAOFW-UHFFFAOYSA-N 1 2 387.491 2.152 1 0 GEAFLO COc1cc2[nH+]c(N3CCN(OCc4ccccc4)CC3)nc(N)c2cc1OC ZINC000013782862 210090862 /nfs/dbraw/zinc/09/08/62/210090862.db2.gz IJKMIKFXTRSWDR-UHFFFAOYSA-N 1 2 395.463 2.483 1 0 GEAFLO COc1ccc2c[nH+]cc(Cc3nc4c([nH]3)n(CC(C)C)c(=O)n(C)c4=O)c2c1 ZINC000000593196 209249673 /nfs/dbraw/zinc/24/96/73/209249673.db2.gz NMTKJEZOWHRAQY-UHFFFAOYSA-N 1 2 393.447 2.227 1 0 GEAFLO Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(N3CCOCC3)[nH+]c2)n1 ZINC000072122816 211072013 /nfs/dbraw/zinc/07/20/13/211072013.db2.gz ODZRXFJPWYFSAX-UHFFFAOYSA-N 1 2 376.424 2.403 1 0 GEAFLO C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OC)cc3)c3c2nc[nH+]c3N)C1 ZINC000095575640 211278215 /nfs/dbraw/zinc/27/82/15/211278215.db2.gz KFTSORBGYVVIBF-CQSZACIVSA-N 1 2 378.436 2.434 1 0 GEAFLO COc1c2c(ccc1Br)oc1c2nc(C[N@@H+]2CC[C@H](O)C2)[nH]c1=O ZINC000084653235 211173270 /nfs/dbraw/zinc/17/32/70/211173270.db2.gz VHUSRVHZHNFBPK-QMMMGPOBSA-N 1 2 394.225 2.419 1 0 GEAFLO COc1c2c(ccc1Br)oc1c2nc(C[N@H+]2CC[C@H](O)C2)[nH]c1=O ZINC000084653235 211173271 /nfs/dbraw/zinc/17/32/71/211173271.db2.gz VHUSRVHZHNFBPK-QMMMGPOBSA-N 1 2 394.225 2.419 1 0 GEAFLO C[NH+](C)[C@H]1CO[C@@H]2C3=C[C@H]4OC(=O)[C@]5(C)[C@H]4[C@](C)(CC[C@@H]5O)[C@H]3CC[C@]21C ZINC000004097738 560194869 /nfs/dbraw/zinc/19/48/69/560194869.db2.gz MRVMMDQTZLIFLF-PWQJHGGPSA-N 1 2 375.509 2.381 1 0 in-vitro GEAFLO O=C(Nc1cnc2ccc(Cl)cn2c1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000095577860 136182178 /nfs/dbraw/zinc/18/21/78/136182178.db2.gz UWPVJLYBFIYETE-UHFFFAOYSA-N 1 2 384.827 2.097 1 0 GEAFLO C[NH+](C)[C@@H](c1ccccc1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1 ZINC000014979601 581099951 /nfs/dbraw/zinc/09/99/51/581099951.db2.gz RUBHAOAJRSDKHD-KRWDZBQOSA-N 1 2 396.422 2.196 1 0 GEAFLO CC[NH2+]C[C@H]1CCN(c2cc3c(c(N)c2F)c(=O)c(C(=O)O)cn3C2CC2)C1 ZINC000013649681 210075228 /nfs/dbraw/zinc/07/52/28/210075228.db2.gz LWSOMVSDXVVVAF-LLVKDONJSA-N 1 2 388.443 2.192 1 0 GEAFLO c1ccc(C[NH+]2CCN(c3nc4nonc4nc3N3CCCCCC3)CC2)nc1 ZINC000039542160 132391661 /nfs/dbraw/zinc/39/16/61/132391661.db2.gz UWQNVTLITCHMDP-UHFFFAOYSA-N 1 2 394.483 2.110 1 0 GEAFLO C[NH+]1CCN(Cc2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1 ZINC000040429688 581099970 /nfs/dbraw/zinc/09/99/70/581099970.db2.gz JVYWSDGZGNKUKM-UHFFFAOYSA-N 1 2 388.475 2.401 1 0 GEAFLO C[NH+]1CCN(Cc2ccc3nc(-c4c(N)c5ccccc5[nH]c4=O)[nH]c3c2)CC1 ZINC000040429688 581099971 /nfs/dbraw/zinc/09/99/71/581099971.db2.gz JVYWSDGZGNKUKM-UHFFFAOYSA-N 1 2 388.475 2.401 1 0 GEAFLO CN1CC[NH+](Cc2ccc3[nH]c(-c4c(N)c5ccccc5[nH]c4=O)nc3c2)CC1 ZINC000040429688 581099972 /nfs/dbraw/zinc/09/99/72/581099972.db2.gz JVYWSDGZGNKUKM-UHFFFAOYSA-N 1 2 388.475 2.401 1 0 GEAFLO CN1CC[NH+](Cc2ccc3nc(-c4c(N)c5ccccc5[nH]c4=O)[nH]c3c2)CC1 ZINC000040429688 581099973 /nfs/dbraw/zinc/09/99/73/581099973.db2.gz JVYWSDGZGNKUKM-UHFFFAOYSA-N 1 2 388.475 2.401 1 0 GEAFLO COc1ccc(S(=O)(=O)c2n[nH]c3ccc(N4CC[NH+](C)CC4)cc32)cc1 ZINC000064447745 136156739 /nfs/dbraw/zinc/15/67/39/136156739.db2.gz PLSDPOYYGFTCMM-UHFFFAOYSA-N 1 2 386.477 2.156 1 0 GEAFLO Cc1ccc(N2CC[NH+](CCNC(=O)c3cnc4ccccc4n3)CC2)cc1 ZINC000140293600 136193090 /nfs/dbraw/zinc/19/30/90/136193090.db2.gz HKRRXXVVKCZIRC-UHFFFAOYSA-N 1 2 375.476 2.490 1 0 GEAFLO CCOC(=O)C1=C(C(=O)OCC)N(c2ccccn2)CN(c2cccc[nH+]2)C1 ZINC000096927608 535590254 /nfs/dbraw/zinc/59/02/54/535590254.db2.gz DGIDXGRAKRFOKA-UHFFFAOYSA-N 1 2 382.420 2.141 1 0 GEAFLO Cn1c[nH+]cc1N1C[C@@H](C(=O)NCc2ccc(Cl)cc2Cl)N(C)C1=O ZINC000095565233 222356741 /nfs/dbraw/zinc/35/67/41/222356741.db2.gz DPIUZNNLHTZNPD-ZDUSSCGKSA-N 1 2 382.251 2.284 1 0 GEAFLO S=C(NCCC1=[NH+][C@@H]2C=CC=C[C@H]2N1)Nc1ccc(Br)cn1 ZINC000027426691 581099812 /nfs/dbraw/zinc/09/98/12/581099812.db2.gz KUNGOWDLUVFODX-VXGBXAGGSA-N 1 2 378.299 2.386 1 0 GEAFLO CC[C@H]1Nc2[nH+]cnc(N3CCOCC3)c2N(Cc2ccc(OC)cc2)C1=O ZINC000061959731 136156202 /nfs/dbraw/zinc/15/62/02/136156202.db2.gz YOLQUTFASGKXBO-MRXNPFEDSA-N 1 2 383.452 2.059 3 0 GEAFLO Cn1cc(Br)c(C(=O)N2CC[NH+](CCc3cccc(F)c3)CC2)n1 ZINC000058548558 222053966 /nfs/dbraw/zinc/05/39/66/222053966.db2.gz MMCDYTKWOGXBIZ-UHFFFAOYSA-N 1 2 395.276 2.322 1 0 GEAFLO Nc1cccn2cc(C(=O)N3CC[NH+](CCc4ccc(F)cc4F)CC3)nc12 ZINC000073297251 222270069 /nfs/dbraw/zinc/27/00/69/222270069.db2.gz GQEUCGCMSVRXSX-UHFFFAOYSA-N 1 2 385.418 2.195 1 0 GEAFLO O=c1[nH]c2cscc2c(=O)n1CC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000000576610 212163429 /nfs/dbraw/zinc/16/34/29/212163429.db2.gz UKFTYFBCIKHBBV-UHFFFAOYSA-N 1 2 390.896 2.227 1 0 GEAFLO CNc1nn2c(nc(C)c(C[NH+](C)C)c2C)c1S(=O)(=O)c1cccc(F)c1 ZINC000073161541 222266275 /nfs/dbraw/zinc/26/62/75/222266275.db2.gz KTJQMQPONLEYSK-UHFFFAOYSA-N 1 2 391.472 2.421 1 0 GEAFLO CN(CC[NH+]1CCN(c2ncccn2)CC1)C(=O)C12CC3CC(CC(C3)C1)C2 ZINC000013802814 221289633 /nfs/dbraw/zinc/28/96/33/221289633.db2.gz UAEJICOLAFBSOQ-UHFFFAOYSA-N 1 2 383.540 2.273 1 0 GEAFLO COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)NC(=[NH2+])OCC3(F)F)c2)cn1 ZINC000095604139 222359837 /nfs/dbraw/zinc/35/98/37/222359837.db2.gz YPYVNGJSDUTKIO-MRXNPFEDSA-N 1 2 395.341 2.072 1 0 GEAFLO COC(=O)[C@@]1(C)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000012496990 221199834 /nfs/dbraw/zinc/19/98/34/221199834.db2.gz RHVGEUXBJDKUEV-FBAVSBLXSA-N 1 2 378.428 2.377 1 0 GEAFLO CC(C)Nc1ncnc2c1ncn2[C@H]1C[N@H+](Cc2ccccc2)C[C@@H](CO)O1 ZINC000061927726 222064531 /nfs/dbraw/zinc/06/45/31/222064531.db2.gz DQGHQZDCAFACRV-DLBZAZTESA-N 1 2 382.468 2.039 3 0 GEAFLO CC(C)Nc1ncnc2c1ncn2[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H](CO)O1 ZINC000061927726 222064533 /nfs/dbraw/zinc/06/45/33/222064533.db2.gz DQGHQZDCAFACRV-DLBZAZTESA-N 1 2 382.468 2.039 3 0 GEAFLO Nc1cccc2nc(C(=O)N3CC[NH+](CCc4ccc(F)cc4F)CC3)cn21 ZINC000073297248 222269898 /nfs/dbraw/zinc/26/98/98/222269898.db2.gz CUHUXDJQZFAQIK-UHFFFAOYSA-N 1 2 385.418 2.195 1 0 GEAFLO