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](CNC(=[NH2+])N[C@@H](C)c1ccc(Cl)cc1Cl)CN1CC[NH+](C)CC1 ZINC000303886696 655378381 /nfs/dbraw/zinc/37/83/81/655378381.db2.gz NXDLHYNTTLLLOV-KGLIPLIRSA-N 2 1 386.371 2.842 20 30 GFEDMP C[NH+]=C(NC[C@H]1CC[N@@H+](C)C1)NCC1(c2ccccc2Br)CC1 ZINC000262421429 655445698 /nfs/dbraw/zinc/44/56/98/655445698.db2.gz ATFDEFPVDQVIOD-CQSZACIVSA-N 2 1 379.346 2.597 20 30 GFEDMP CC[NH+]=C(NCc1cc(F)cc(Br)c1)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000262781029 655446955 /nfs/dbraw/zinc/44/69/55/655446955.db2.gz LIULVZRVAAAJBH-HNNXBMFYSA-N 2 1 383.309 2.880 20 30 GFEDMP CC[NH+]=C(NCc1cc(F)cc(Br)c1)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000262781029 655446956 /nfs/dbraw/zinc/44/69/56/655446956.db2.gz LIULVZRVAAAJBH-HNNXBMFYSA-N 2 1 383.309 2.880 20 30 GFEDMP CC[NH+]=C(NCc1cc(F)cc(Br)c1)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000262781032 655447025 /nfs/dbraw/zinc/44/70/25/655447025.db2.gz LIULVZRVAAAJBH-OAHLLOKOSA-N 2 1 383.309 2.880 20 30 GFEDMP CC[NH+]=C(NCc1cc(F)cc(Br)c1)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000262781032 655447026 /nfs/dbraw/zinc/44/70/26/655447026.db2.gz LIULVZRVAAAJBH-OAHLLOKOSA-N 2 1 383.309 2.880 20 30 GFEDMP C#CC[N@H+](C)CCC[NH2+]C1CCN(Cc2ccccc2Br)CC1 ZINC000815652352 660127298 /nfs/dbraw/zinc/12/72/98/660127298.db2.gz YYVIJKGWAORRNJ-UHFFFAOYSA-N 2 1 378.358 2.958 20 30 GFEDMP C#CC[N@@H+](C)CCC[NH2+]C1CCN(Cc2ccccc2Br)CC1 ZINC000815652352 660127300 /nfs/dbraw/zinc/12/73/00/660127300.db2.gz YYVIJKGWAORRNJ-UHFFFAOYSA-N 2 1 378.358 2.958 20 30 GFEDMP CC(C)[N@@H+](C)Cc1cnc2n1CCN(c1ncc3c(c1C#N)CCC[NH2+]C3)[C@@H]2C ZINC001164862566 720921306 /nfs/dbraw/zinc/92/13/06/720921306.db2.gz WIJQSEQIFPEUAT-MRXNPFEDSA-N 2 1 393.539 2.607 20 30 GFEDMP C[C@@H](C[N@H+](C)CCC[NH+](C)C)NC(=O)Nc1ccc(C#N)c(Br)c1 ZINC000596904806 677674333 /nfs/dbraw/zinc/67/43/33/677674333.db2.gz PQSFNERGIMMQFA-ZDUSSCGKSA-N 2 1 396.333 2.714 20 30 GFEDMP C[C@@H](C[N@@H+](C)CCC[NH+](C)C)NC(=O)Nc1ccc(C#N)c(Br)c1 ZINC000596904806 677674334 /nfs/dbraw/zinc/67/43/34/677674334.db2.gz PQSFNERGIMMQFA-ZDUSSCGKSA-N 2 1 396.333 2.714 20 30 GFEDMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1cc2cc(Br)ccc2[nH]1 ZINC000184822212 655359720 /nfs/dbraw/zinc/35/97/20/655359720.db2.gz RLRKLFBBVZVKPS-OAHLLOKOSA-N 2 1 378.318 2.819 20 30 GFEDMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCCCc1ccc(Br)cc1OC ZINC000305841231 655378724 /nfs/dbraw/zinc/37/87/24/655378724.db2.gz ZGHJVIZXPZGAKM-INIZCTEOSA-N 2 1 397.361 2.779 20 30 GFEDMP CC(C)[N@H+](C)Cc1nn(-c2ncccc2C#C[Si](C)(C)C)c2c1CC[NH2+]C2 ZINC001164681249 719629041 /nfs/dbraw/zinc/62/90/41/719629041.db2.gz FFBYRVPGVGZHNT-UHFFFAOYSA-N 2 1 381.600 2.982 20 30 GFEDMP CC(C)[N@@H+](C)Cc1nn(-c2ncccc2C#C[Si](C)(C)C)c2c1CC[NH2+]C2 ZINC001164681249 719629053 /nfs/dbraw/zinc/62/90/53/719629053.db2.gz FFBYRVPGVGZHNT-UHFFFAOYSA-N 2 1 381.600 2.982 20 30 GFEDMP CC(C)[N@H+](C)Cc1nn(-c2nc(Cl)cc(Cl)c2C#N)c2c1CC[NH2+]C2 ZINC001164679538 719649366 /nfs/dbraw/zinc/64/93/66/719649366.db2.gz FVSICLUPNWMRAM-UHFFFAOYSA-N 2 1 379.295 2.932 20 30 GFEDMP CC(C)[N@@H+](C)Cc1nn(-c2nc(Cl)cc(Cl)c2C#N)c2c1CC[NH2+]C2 ZINC001164679538 719649371 /nfs/dbraw/zinc/64/93/71/719649371.db2.gz FVSICLUPNWMRAM-UHFFFAOYSA-N 2 1 379.295 2.932 20 30 GFEDMP C[N@H+](CCC1CC[NH+](C2CC[NH+](C)CC2)CC1)[C@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000830923874 601156395 /nfs/dbraw/zinc/15/63/95/601156395.db2.gz VIKOBUCNRSPNKX-QFIPXVFZSA-N 2 1 398.551 2.812 20 30 GFEDMP C[N@@H+](CCC1CC[NH+](C2CC[NH+](C)CC2)CC1)[C@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000830923874 601156397 /nfs/dbraw/zinc/15/63/97/601156397.db2.gz VIKOBUCNRSPNKX-QFIPXVFZSA-N 2 1 398.551 2.812 20 30 GFEDMP C[NH+]=C(NCCc1ccc(Br)s1)N[C@@H]1C[N@H+](C2CC2)C[C@@H]1C ZINC000261957643 655443247 /nfs/dbraw/zinc/44/32/47/655443247.db2.gz JGEMTKFRJGYQCH-SMDDNHRTSA-N 2 1 385.375 2.701 20 30 GFEDMP C[NH+](C)Cc1ccc(NC(=O)C2CC3(C2)C[NH2+]C[C@@H]3C#N)cc1Br ZINC000884318395 663068777 /nfs/dbraw/zinc/06/87/77/663068777.db2.gz UZKYASOOEWOALN-FVRSWCFKSA-N 2 1 391.313 2.589 20 30 GFEDMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCCCc1ccc(Br)cc1F ZINC000304754897 655378500 /nfs/dbraw/zinc/37/85/00/655378500.db2.gz MHGFFWJZKRMXNA-HNNXBMFYSA-N 2 1 385.325 2.909 20 30 GFEDMP C[NH+]=C(NC[C@H]1CC[N@@H+](C)C1)NCC1(c2cccc(Br)c2)CC1 ZINC000262549141 655446067 /nfs/dbraw/zinc/44/60/67/655446067.db2.gz SRPYGFJYJQBTIF-CQSZACIVSA-N 2 1 379.346 2.597 20 30 GFEDMP C=C(C)C[NH+]1CCC([NH2+]C[C@@H](O)COc2cccc(Br)c2)CC1 ZINC000581879295 564821855 /nfs/dbraw/zinc/82/18/55/564821855.db2.gz BMOUQSGKPDEICP-QGZVFWFLSA-N 2 1 383.330 2.819 20 30 GFEDMP C[N@H+](CCC1CC[NH+](C2CC[NH+](C)CC2)CC1)[C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000830923358 601323561 /nfs/dbraw/zinc/32/35/61/601323561.db2.gz IBGZSVXZZTXDKS-QFIPXVFZSA-N 2 1 398.551 2.812 20 30 GFEDMP C[N@@H+](CCC1CC[NH+](C2CC[NH+](C)CC2)CC1)[C@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000830923358 601323564 /nfs/dbraw/zinc/32/35/64/601323564.db2.gz IBGZSVXZZTXDKS-QFIPXVFZSA-N 2 1 398.551 2.812 20 30 GFEDMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NC[C@H](C)Oc1ccccc1Br ZINC000304684108 655378526 /nfs/dbraw/zinc/37/85/26/655378526.db2.gz FSXYBEMHFVQTCP-KBPBESRZSA-N 2 1 383.334 2.605 20 30 GFEDMP C[NH+]=C(NCCc1cc(Br)ccc1F)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000262832959 655447238 /nfs/dbraw/zinc/44/72/38/655447238.db2.gz VQWCZFZWJHSMQZ-AWEZNQCLSA-N 2 1 383.309 2.532 20 30 GFEDMP C[NH+]=C(NCCc1cc(Br)ccc1F)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000262832959 655447242 /nfs/dbraw/zinc/44/72/42/655447242.db2.gz VQWCZFZWJHSMQZ-AWEZNQCLSA-N 2 1 383.309 2.532 20 30 GFEDMP CN(Cc1ccc(Br)cc1C#N)[C@@H]1CC[N@H+](C2CCN(C)CC2)C1 ZINC000367850169 563857239 /nfs/dbraw/zinc/85/72/39/563857239.db2.gz SMERHVIBXARAPC-LJQANCHMSA-N 2 1 391.357 2.921 20 30 GFEDMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCc1cc2cc(Br)ccc2[nH]1 ZINC000184822237 655359699 /nfs/dbraw/zinc/35/96/99/655359699.db2.gz RLRKLFBBVZVKPS-HNNXBMFYSA-N 2 1 378.318 2.819 20 30 GFEDMP CCN1CC[NH+](CCCC[NH2+]Cc2cc(C#N)ccc2Br)CC1 ZINC000921527977 664552388 /nfs/dbraw/zinc/55/23/88/664552388.db2.gz QJUYGPLTWVXJMF-UHFFFAOYSA-N 2 1 379.346 2.828 20 30 GFEDMP CC(C)[C@@H]1[N@@H+](C)C[C@@]12C[C@@H](O)[C@H]([NH2+]Cc1cc(C#N)ccc1Br)C2 ZINC000922385624 664597918 /nfs/dbraw/zinc/59/79/18/664597918.db2.gz JXKIBQJCHRPKKT-AKHDSKFASA-N 2 1 392.341 2.890 20 30 GFEDMP C[NH+]=C(NC[C@H]1CCC[N@H+](C(C)C)C1)N(C)Cc1cc(Br)cn1C ZINC000261689106 655441912 /nfs/dbraw/zinc/44/19/12/655441912.db2.gz DXLXMUSXGBSFKM-OAHLLOKOSA-N 2 1 398.393 2.915 20 30 GFEDMP C#CCOc1ccc(Br)cc1C[NH2+]CCCC[N@@H+]1CCC[C@@H]1CO ZINC000111386887 655172482 /nfs/dbraw/zinc/17/24/82/655172482.db2.gz IFDFZXLGVQGPBJ-GOSISDBHSA-N 2 1 395.341 2.788 20 30 GFEDMP C[NH+]1CCC(N2CCC([NH2+]Cc3cc(C#N)ccc3Br)CC2)CC1 ZINC000921628250 664558442 /nfs/dbraw/zinc/55/84/42/664558442.db2.gz OWNGNRRFJYLQNR-UHFFFAOYSA-N 2 1 391.357 2.969 20 30 GFEDMP C[C@@H](CNC(=[NH2+])N[C@@H](C)c1ccc(Cl)cc1Cl)CN1CC[NH+](C)CC1 ZINC000303886694 655378395 /nfs/dbraw/zinc/37/83/95/655378395.db2.gz NXDLHYNTTLLLOV-KBPBESRZSA-N 2 1 386.371 2.842 20 30 GFEDMP C[NH+]1CCN([C@@H](C[NH2+]Cc2cc(C#N)cnc2Cl)c2cccs2)CC1 ZINC000876884369 662867650 /nfs/dbraw/zinc/86/76/50/662867650.db2.gz HFYGKPHXVHLSOV-INIZCTEOSA-N 2 1 375.929 2.746 20 30 GFEDMP C[NH+](C)CCOc1cc(C[NH2+]Cc2cc(C#N)ccc2Br)ccn1 ZINC000921941196 664577638 /nfs/dbraw/zinc/57/76/38/664577638.db2.gz CVWRZTWISVFEAR-UHFFFAOYSA-N 2 1 389.297 2.946 20 30 GFEDMP C[NH+]=C(NC[C@H]1CC[N@H+](C2CC2)C1)N(C)Cc1ccc(Br)cc1 ZINC000262579990 655446289 /nfs/dbraw/zinc/44/62/89/655446289.db2.gz QBCFLYNKRGDRJR-OAHLLOKOSA-N 2 1 379.346 2.941 20 30 GFEDMP CC(C)[N@H+](C)Cc1nn(-c2c(C#N)cnc3cnc(Cl)cc32)c2c1CC[NH2+]C2 ZINC001164685870 719607378 /nfs/dbraw/zinc/60/73/78/719607378.db2.gz WXWNQPQAVPMDSC-UHFFFAOYSA-N 2 1 395.898 2.826 20 30 GFEDMP CC(C)[N@@H+](C)Cc1nn(-c2c(C#N)cnc3cnc(Cl)cc32)c2c1CC[NH2+]C2 ZINC001164685870 719607381 /nfs/dbraw/zinc/60/73/81/719607381.db2.gz WXWNQPQAVPMDSC-UHFFFAOYSA-N 2 1 395.898 2.826 20 30 GFEDMP CC(C)[N@H+](C)Cc1nn(C(F)(F)c2cc(Cl)ncc2C#N)c2c1CC[NH2+]C2 ZINC001164681313 719625808 /nfs/dbraw/zinc/62/58/08/719625808.db2.gz GTQKBFBXAUDLJT-UHFFFAOYSA-N 2 1 394.857 2.887 20 30 GFEDMP CC(C)[N@@H+](C)Cc1nn(C(F)(F)c2cc(Cl)ncc2C#N)c2c1CC[NH2+]C2 ZINC001164681313 719625814 /nfs/dbraw/zinc/62/58/14/719625814.db2.gz GTQKBFBXAUDLJT-UHFFFAOYSA-N 2 1 394.857 2.887 20 30 GFEDMP C=CCOc1c(Br)cc(C[NH2+]CC2([NH3+])CCOCC2)cc1OC ZINC000629388140 565849555 /nfs/dbraw/zinc/84/95/55/565849555.db2.gz RJBPXWNDWRSIDG-UHFFFAOYSA-N 2 1 385.302 2.620 20 30 GFEDMP CC(C)[C@H]1[N@@H+](C)C[C@@]12C[C@@H](O)[C@H]([NH2+]Cc1cc(C#N)ccc1Br)C2 ZINC000922385626 664597955 /nfs/dbraw/zinc/59/79/55/664597955.db2.gz JXKIBQJCHRPKKT-NCXUSEDFSA-N 2 1 392.341 2.890 20 30 GFEDMP C=CC[NH+]1CCC([NH2+]C[C@H](O)COc2cc(F)cc(Br)c2)CC1 ZINC000564321017 564229020 /nfs/dbraw/zinc/22/90/20/564229020.db2.gz AWMXWOYIUGCOOG-INIZCTEOSA-N 2 1 387.293 2.568 20 30 GFEDMP C[N@H+](CCC1CC[NH+](C2CC[NH+](C)CC2)CC1)[C@@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000830923354 601323739 /nfs/dbraw/zinc/32/37/39/601323739.db2.gz IBGZSVXZZTXDKS-JOCHJYFZSA-N 2 1 398.551 2.812 20 30 GFEDMP C[N@@H+](CCC1CC[NH+](C2CC[NH+](C)CC2)CC1)[C@@H](C(=O)[O-])c1cccc(C#N)c1 ZINC000830923354 601323741 /nfs/dbraw/zinc/32/37/41/601323741.db2.gz IBGZSVXZZTXDKS-JOCHJYFZSA-N 2 1 398.551 2.812 20 30 GFEDMP C=C(C)C[NH+]1CCC([NH2+]C[C@@H](O)COc2ccc(Br)cc2)CC1 ZINC000581066351 564785572 /nfs/dbraw/zinc/78/55/72/564785572.db2.gz JOGYHOJLHHSLCG-QGZVFWFLSA-N 2 1 383.330 2.819 20 30 GFEDMP C=C(C)C[NH+]1CCC([NH2+]C[C@H](O)COc2cccc(Br)c2)CC1 ZINC000581879294 564821721 /nfs/dbraw/zinc/82/17/21/564821721.db2.gz BMOUQSGKPDEICP-KRWDZBQOSA-N 2 1 383.330 2.819 20 30 GFEDMP C[C@H](CNC(=[NH2+])N[C@H](C)c1ccc(Cl)cc1Cl)CN1CC[NH+](C)CC1 ZINC000303886700 655378400 /nfs/dbraw/zinc/37/84/00/655378400.db2.gz NXDLHYNTTLLLOV-ZIAGYGMSSA-N 2 1 386.371 2.842 20 30 GFEDMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCCCc1ccc(Br)cc1OC ZINC000305841232 655378738 /nfs/dbraw/zinc/37/87/38/655378738.db2.gz ZGHJVIZXPZGAKM-MRXNPFEDSA-N 2 1 397.361 2.779 20 30 GFEDMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCc1cc(F)c(F)cc1Br ZINC000262633244 655446557 /nfs/dbraw/zinc/44/65/57/655446557.db2.gz GDSIBKMIVJPXGK-LLVKDONJSA-N 2 1 375.261 2.616 20 30 GFEDMP C#CC[NH+]1CCC(C(=O)Nc2ccc(C[NH+](C)C)c(Br)c2)CC1 ZINC000786670826 657452267 /nfs/dbraw/zinc/45/22/67/657452267.db2.gz OFPBGIDOIHVSPY-UHFFFAOYSA-N 2 1 378.314 2.794 20 30 GFEDMP C=CCOc1c(Br)cc(C[NH2+]C[C@@]2(O)CC[N@H+](C)C2)cc1OCC ZINC000545859261 564434147 /nfs/dbraw/zinc/43/41/47/564434147.db2.gz PWCBERWHWZTWCG-SFHVURJKSA-N 2 1 399.329 2.569 20 30 GFEDMP C=CCOc1c(Br)cc(C[NH2+]C[C@@]2(O)CC[N@@H+](C)C2)cc1OCC ZINC000545859261 564434152 /nfs/dbraw/zinc/43/41/52/564434152.db2.gz PWCBERWHWZTWCG-SFHVURJKSA-N 2 1 399.329 2.569 20 30 GFEDMP C[NH+]=C(NCc1cc(F)cc(Br)c1)N[C@@H]1C[N@H+](C2CC2)C[C@@H]1C ZINC000261949336 655443132 /nfs/dbraw/zinc/44/31/32/655443132.db2.gz GUZGEBODUIWRJZ-MEDUHNTESA-N 2 1 383.309 2.736 20 30 GFEDMP C=C(Cl)C[C@H]([NH3+])C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(C(F)(F)F)cc2)C1 ZINC000876766255 662866051 /nfs/dbraw/zinc/86/60/51/662866051.db2.gz GFXRPLPTZKLRDN-CABCVRRESA-N 2 1 375.822 2.866 20 30 GFEDMP CC(C)[N@H+](C)Cc1nn(C(F)(F)c2cc(Cl)nc(C#N)c2)c2c1CC[NH2+]C2 ZINC001164681628 719621847 /nfs/dbraw/zinc/62/18/47/719621847.db2.gz JTMYZOUYGWVMBI-UHFFFAOYSA-N 2 1 394.857 2.887 20 30 GFEDMP CC(C)[N@@H+](C)Cc1nn(C(F)(F)c2cc(Cl)nc(C#N)c2)c2c1CC[NH2+]C2 ZINC001164681628 719621854 /nfs/dbraw/zinc/62/18/54/719621854.db2.gz JTMYZOUYGWVMBI-UHFFFAOYSA-N 2 1 394.857 2.887 20 30 GFEDMP CC(C)[N@H+](C)Cc1nn(C(F)(F)c2cc(C#N)cc(Cl)n2)c2c1CC[NH2+]C2 ZINC001164682604 719625091 /nfs/dbraw/zinc/62/50/91/719625091.db2.gz OGPNNDGZBGCLDB-UHFFFAOYSA-N 2 1 394.857 2.887 20 30 GFEDMP CC(C)[N@@H+](C)Cc1nn(C(F)(F)c2cc(C#N)cc(Cl)n2)c2c1CC[NH2+]C2 ZINC001164682604 719625094 /nfs/dbraw/zinc/62/50/94/719625094.db2.gz OGPNNDGZBGCLDB-UHFFFAOYSA-N 2 1 394.857 2.887 20 30 GFEDMP C=C(C)C[NH+]1CCC([NH2+]C[C@H](O)COc2ccc(Br)cc2)CC1 ZINC000581066350 564785931 /nfs/dbraw/zinc/78/59/31/564785931.db2.gz JOGYHOJLHHSLCG-KRWDZBQOSA-N 2 1 383.330 2.819 20 30 GFEDMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NC[C@@H](C)Oc1ccccc1Br ZINC000304684117 655378605 /nfs/dbraw/zinc/37/86/05/655378605.db2.gz FSXYBEMHFVQTCP-ZIAGYGMSSA-N 2 1 383.334 2.605 20 30 GFEDMP C[NH+]=C(NC[C@@H]1CC[N@H+](C2CC2)C1)N(C)Cc1ccc(Br)cc1 ZINC000262579989 655446296 /nfs/dbraw/zinc/44/62/96/655446296.db2.gz QBCFLYNKRGDRJR-HNNXBMFYSA-N 2 1 379.346 2.941 20 30 GFEDMP CC(C)[N@H+](C)Cc1nn(C(F)(F)c2ccc(C#N)c(Cl)n2)c2c1CC[NH2+]C2 ZINC001164683440 719605429 /nfs/dbraw/zinc/60/54/29/719605429.db2.gz JBJCDBXYBPZVAC-UHFFFAOYSA-N 2 1 394.857 2.887 20 30 GFEDMP CC(C)[N@@H+](C)Cc1nn(C(F)(F)c2ccc(C#N)c(Cl)n2)c2c1CC[NH2+]C2 ZINC001164683440 719605433 /nfs/dbraw/zinc/60/54/33/719605433.db2.gz JBJCDBXYBPZVAC-UHFFFAOYSA-N 2 1 394.857 2.887 20 30 GFEDMP C=C(C)C[NH+]1CCC([NH2+]C2CCN(S(=O)(=O)c3cccs3)CC2)CC1 ZINC000370630056 563251034 /nfs/dbraw/zinc/25/10/34/563251034.db2.gz SROSKNGRIDHRFV-UHFFFAOYSA-N 2 1 383.583 2.531 20 30 GFEDMP C=C(Cl)C[C@@H]([NH3+])C(=O)N[C@H]1CC[N@@H+](Cc2ccc(C(F)(F)F)cc2)C1 ZINC000876766258 662866036 /nfs/dbraw/zinc/86/60/36/662866036.db2.gz GFXRPLPTZKLRDN-LSDHHAIUSA-N 2 1 375.822 2.866 20 30 GFEDMP N#Cc1ccc(Br)c(C[NH+]2CCC(C[NH+]3CCOCC3)CC2)c1 ZINC000191776538 552537413 /nfs/dbraw/zinc/53/74/13/552537413.db2.gz WSMBFBXWFWWGKP-UHFFFAOYSA-N 2 1 378.314 2.865 20 30 GFEDMP C[C@@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccc(C#N)cc2Br)CC1 ZINC000181097090 552246322 /nfs/dbraw/zinc/24/63/22/552246322.db2.gz CKLYNKYIOJYLAL-CQSZACIVSA-N 2 1 380.330 2.845 20 30 GFEDMP C[NH+](C)Cc1ccc(NC(=O)C2CC3(C2)C[NH2+]C[C@H]3C#N)cc1Br ZINC000884318396 663068816 /nfs/dbraw/zinc/06/88/16/663068816.db2.gz UZKYASOOEWOALN-TXKKKEFDSA-N 2 1 391.313 2.589 20 30 GFEDMP C=C(Cl)C[C@H]([NH3+])C(=O)N[C@H]1CC[N@@H+](Cc2ccc(C(F)(F)F)cc2)C1 ZINC000876766256 662866061 /nfs/dbraw/zinc/86/60/61/662866061.db2.gz GFXRPLPTZKLRDN-GJZGRUSLSA-N 2 1 375.822 2.866 20 30 GFEDMP N#Cc1ccc(C[NH+]2CCC(C[NH+]3CCOCC3)CC2)c(Br)c1 ZINC000180972088 552242148 /nfs/dbraw/zinc/24/21/48/552242148.db2.gz RGUDXPKJQOXTOK-UHFFFAOYSA-N 2 1 378.314 2.865 20 30 GFEDMP C[N@H+](CCC1CC[NH+](C2CC[NH+](C)CC2)CC1)[C@@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000830923873 601156300 /nfs/dbraw/zinc/15/63/00/601156300.db2.gz VIKOBUCNRSPNKX-JOCHJYFZSA-N 2 1 398.551 2.812 20 30 GFEDMP C[N@@H+](CCC1CC[NH+](C2CC[NH+](C)CC2)CC1)[C@@H](C(=O)[O-])c1ccc(C#N)cc1 ZINC000830923873 601156301 /nfs/dbraw/zinc/15/63/01/601156301.db2.gz VIKOBUCNRSPNKX-JOCHJYFZSA-N 2 1 398.551 2.812 20 30 GFEDMP C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2ccc(C#N)cc2Br)CC1 ZINC000181097072 552246332 /nfs/dbraw/zinc/24/63/32/552246332.db2.gz CKLYNKYIOJYLAL-AWEZNQCLSA-N 2 1 380.330 2.845 20 30 GFEDMP CC(C)[C@@H]1[N@@H+](C)C[C@]12C[C@@H](O)[C@H]([NH2+]Cc1cc(C#N)ccc1Br)C2 ZINC000922385627 664598111 /nfs/dbraw/zinc/59/81/11/664598111.db2.gz JXKIBQJCHRPKKT-YRXWBPOGSA-N 2 1 392.341 2.890 20 30 GFEDMP C[NH+]1CCN([C@H](C[NH2+]Cc2cc(C#N)cnc2Cl)c2cccs2)CC1 ZINC000876884370 662867654 /nfs/dbraw/zinc/86/76/54/662867654.db2.gz HFYGKPHXVHLSOV-MRXNPFEDSA-N 2 1 375.929 2.746 20 30 GFEDMP CC[N@H+]1CCC[C@H]1CN(CC[NH+](C)C)C(=O)Nc1nc(Cl)c(C#N)s1 ZINC000888412587 663195702 /nfs/dbraw/zinc/19/57/02/663195702.db2.gz NXDMQSXLIZCMPV-LBPRGKRZSA-N 2 1 384.937 2.548 20 30 GFEDMP CC(C)[N@H+](C)Cc1nn(C(F)(F)c2cnc(Cl)cc2C#N)c2c1CC[NH2+]C2 ZINC001164681297 719632611 /nfs/dbraw/zinc/63/26/11/719632611.db2.gz GIPPNAWMHYBMGR-UHFFFAOYSA-N 2 1 394.857 2.887 20 30 GFEDMP CC(C)[N@@H+](C)Cc1nn(C(F)(F)c2cnc(Cl)cc2C#N)c2c1CC[NH2+]C2 ZINC001164681297 719632615 /nfs/dbraw/zinc/63/26/15/719632615.db2.gz GIPPNAWMHYBMGR-UHFFFAOYSA-N 2 1 394.857 2.887 20 30 GFEDMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NC[C@H](C)Oc1ccccc1Br ZINC000304684113 655378586 /nfs/dbraw/zinc/37/85/86/655378586.db2.gz FSXYBEMHFVQTCP-UONOGXRCSA-N 2 1 383.334 2.605 20 30 GFEDMP C[NH+]=C(NCCc1ccc(Br)s1)N[C@@H]1C[N@H+](C2CC2)C[C@H]1C ZINC000261957640 655443231 /nfs/dbraw/zinc/44/32/31/655443231.db2.gz JGEMTKFRJGYQCH-BXUZGUMPSA-N 2 1 385.375 2.701 20 30 GFEDMP CC[NH+]=C(NCc1cc(F)ccc1Br)N[C@H]1CC[N@@H+](C2CC2)C1 ZINC000262758427 655446996 /nfs/dbraw/zinc/44/69/96/655446996.db2.gz IBIINZMFONNOEZ-AWEZNQCLSA-N 2 1 383.309 2.880 20 30 GFEDMP CC[NH+]=C(NCc1cc(F)ccc1Br)N[C@H]1CC[N@H+](C2CC2)C1 ZINC000262758427 655446998 /nfs/dbraw/zinc/44/69/98/655446998.db2.gz IBIINZMFONNOEZ-AWEZNQCLSA-N 2 1 383.309 2.880 20 30 GFEDMP CC(C)[N@H+](C)Cc1nn(C(F)(F)c2cnc(Cl)c(C#N)c2)c2c1CC[NH2+]C2 ZINC001164681210 719623670 /nfs/dbraw/zinc/62/36/70/719623670.db2.gz DEUNOMPYZGXEIC-UHFFFAOYSA-N 2 1 394.857 2.887 20 30 GFEDMP CC(C)[N@@H+](C)Cc1nn(C(F)(F)c2cnc(Cl)c(C#N)c2)c2c1CC[NH2+]C2 ZINC001164681210 719623679 /nfs/dbraw/zinc/62/36/79/719623679.db2.gz DEUNOMPYZGXEIC-UHFFFAOYSA-N 2 1 394.857 2.887 20 30 GFEDMP C[NH+]=C(NCCc1cc(Br)ccc1F)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000262832963 655447359 /nfs/dbraw/zinc/44/73/59/655447359.db2.gz VQWCZFZWJHSMQZ-CQSZACIVSA-N 2 1 383.309 2.532 20 30 GFEDMP C[NH+]=C(NCCc1cc(Br)ccc1F)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000262832963 655447360 /nfs/dbraw/zinc/44/73/60/655447360.db2.gz VQWCZFZWJHSMQZ-CQSZACIVSA-N 2 1 383.309 2.532 20 30 GFEDMP CC(C)[N@H+](C)Cc1nn(-c2nc(-c3ccncc3)ccc2C#N)c2c1CC[NH2+]C2 ZINC001164680544 719636643 /nfs/dbraw/zinc/63/66/43/719636643.db2.gz VGDARNKZKHVIKQ-UHFFFAOYSA-N 2 1 387.491 2.687 20 30 GFEDMP CC(C)[N@@H+](C)Cc1nn(-c2nc(-c3ccncc3)ccc2C#N)c2c1CC[NH2+]C2 ZINC001164680544 719636651 /nfs/dbraw/zinc/63/66/51/719636651.db2.gz VGDARNKZKHVIKQ-UHFFFAOYSA-N 2 1 387.491 2.687 20 30 GFEDMP N#CCCC[C@H]([NH3+])C(=O)NC1CC[NH+](Cc2ccc(Br)cc2)CC1 ZINC000565832327 564298017 /nfs/dbraw/zinc/29/80/17/564298017.db2.gz QVSXZELOEZAANA-KRWDZBQOSA-N 2 1 393.329 2.551 20 30 GFEDMP C[NH+]=C(NCc1cc(F)ccc1Br)N[C@@H]1C[N@H+](C2CC2)C[C@H]1C ZINC000261948097 655443188 /nfs/dbraw/zinc/44/31/88/655443188.db2.gz GMBQTBFNRUHWDW-BDJLRTHQSA-N 2 1 383.309 2.736 20 30 GFEDMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCC1(c2cccc(Br)c2)CC1 ZINC000304762952 655378704 /nfs/dbraw/zinc/37/87/04/655378704.db2.gz WGKBRDVTJLFABL-MRXNPFEDSA-N 2 1 379.346 2.869 20 30 GFEDMP C=CC[NH+]1CCC([NH2+]C[C@@H](O)COc2cc(F)cc(Br)c2)CC1 ZINC000564321018 564228960 /nfs/dbraw/zinc/22/89/60/564228960.db2.gz AWMXWOYIUGCOOG-MRXNPFEDSA-N 2 1 387.293 2.568 20 30 GFEDMP C#CCOc1ccc(Br)cc1C[NH2+]CCCC[N@@H+]1CCC[C@H]1CO ZINC000111386889 655172431 /nfs/dbraw/zinc/17/24/31/655172431.db2.gz IFDFZXLGVQGPBJ-SFHVURJKSA-N 2 1 395.341 2.788 20 30 GFEDMP CC(C)(CNC(=[NH2+])NCCC[NH+]1CCOCC1)c1ccc(Cl)c(Cl)c1 ZINC000303989943 655378594 /nfs/dbraw/zinc/37/85/94/655378594.db2.gz YCNAHJCKPJTVLJ-UHFFFAOYSA-N 2 1 387.355 2.898 20 30 GFEDMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCCCc1ccc(Br)cc1F ZINC000304754898 655378610 /nfs/dbraw/zinc/37/86/10/655378610.db2.gz MHGFFWJZKRMXNA-OAHLLOKOSA-N 2 1 385.325 2.909 20 30 GFEDMP C[C@@H](NC(=[NH2+])NC[C@H](C)CN1CC[NH+](C)CC1)c1ccc(Cl)cc1Cl ZINC000303886698 655378356 /nfs/dbraw/zinc/37/83/56/655378356.db2.gz NXDLHYNTTLLLOV-UONOGXRCSA-N 2 1 386.371 2.842 20 30 GFEDMP C#CCOc1ccc(Br)cc1C[NH2+]CCN1CC[N@H+](C)C(C)(C)C1 ZINC000799345587 659183437 /nfs/dbraw/zinc/18/34/37/659183437.db2.gz IEPNGJLEJVRTDZ-UHFFFAOYSA-N 2 1 394.357 2.577 20 30 GFEDMP N#CCCC[C@@H]([NH3+])C(=O)NC1CC[NH+](Cc2ccc(Br)cc2)CC1 ZINC000565832328 564297916 /nfs/dbraw/zinc/29/79/16/564297916.db2.gz QVSXZELOEZAANA-QGZVFWFLSA-N 2 1 393.329 2.551 20 30 GFEDMP CC(C)[C@H]1[N@@H+](C)C[C@]12C[C@@H](O)[C@H]([NH2+]Cc1cc(C#N)ccc1Br)C2 ZINC000922385625 664597963 /nfs/dbraw/zinc/59/79/63/664597963.db2.gz JXKIBQJCHRPKKT-MKXGPGLRSA-N 2 1 392.341 2.890 20 30 GFEDMP C=CC[N@@H+](Cc1cc(Br)ccc1F)C[C@H]1CCCN(C(=O)C[NH3+])C1 ZINC000414752120 563751767 /nfs/dbraw/zinc/75/17/67/563751767.db2.gz TYUPETAKLFTLCD-CQSZACIVSA-N 2 1 398.320 2.774 20 30 GFEDMP CC[N@H+]1CCC[C@@H]1CNC(=[NH2+])NCC1(c2ccccc2Br)CC1 ZINC000304743894 655378563 /nfs/dbraw/zinc/37/85/63/655378563.db2.gz DLJIFFMXKCCSTH-CQSZACIVSA-N 2 1 379.346 2.869 20 30 GFEDMP CC(C)[N@H+](C)Cc1nn(-c2cc(C#C[Si](C)(C)C)ccn2)c2c1CC[NH2+]C2 ZINC001164680979 719649017 /nfs/dbraw/zinc/64/90/17/719649017.db2.gz KMRMNHVYUUXJKY-UHFFFAOYSA-N 2 1 381.600 2.982 20 30 GFEDMP CC(C)[N@@H+](C)Cc1nn(-c2cc(C#C[Si](C)(C)C)ccn2)c2c1CC[NH2+]C2 ZINC001164680979 719649021 /nfs/dbraw/zinc/64/90/21/719649021.db2.gz KMRMNHVYUUXJKY-UHFFFAOYSA-N 2 1 381.600 2.982 20 30 GFEDMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCc1cc(F)c(F)cc1Br ZINC000262633245 655446534 /nfs/dbraw/zinc/44/65/34/655446534.db2.gz GDSIBKMIVJPXGK-NSHDSACASA-N 2 1 375.261 2.616 20 30 GFEDMP C[NH+]=C(NC[C@@H]1CC[N@@H+](C)C1)NCC1(c2cccc(Br)c2)CC1 ZINC000262549140 655446113 /nfs/dbraw/zinc/44/61/13/655446113.db2.gz SRPYGFJYJQBTIF-AWEZNQCLSA-N 2 1 379.346 2.597 20 30 GFEDMP C=CC[N@H+](Cc1ccc(OCC[NH+](C)C)cc1)Cc1cccc(-c2nn[nH]n2)c1 ZINC000823909396 608631500 /nfs/dbraw/zinc/63/15/00/608631500.db2.gz BMWYBHDQBBAARC-UHFFFAOYSA-N 2 1 392.507 2.995 20 30 GFEDMP CC(C)(CNC(=[NH2+])NCCC[NH+]1CCOCC1)c1c(Cl)cccc1Cl ZINC000303985517 655378538 /nfs/dbraw/zinc/37/85/38/655378538.db2.gz SXJJPIAEADWCMT-UHFFFAOYSA-N 2 1 387.355 2.898 20 30 GFEDMP C[NH+]=C(NC[C@H]1CC[N@H+](C2CC2)C1)N(C)Cc1ccccc1Br ZINC000262588733 655446282 /nfs/dbraw/zinc/44/62/82/655446282.db2.gz UBGLDXWABPPPMW-CQSZACIVSA-N 2 1 379.346 2.941 20 30 GFEDMP CC[N@H+]1CCC[C@@H]1CN(CC[NH+](C)C)C(=O)Nc1nc(Cl)c(C#N)s1 ZINC000888412586 663195804 /nfs/dbraw/zinc/19/58/04/663195804.db2.gz NXDMQSXLIZCMPV-GFCCVEGCSA-N 2 1 384.937 2.548 20 30 GFEDMP CC(C)[N@H+](C)Cc1nn(C(F)(F)c2ccc(Cl)nc2C#N)c2c1CC[NH2+]C2 ZINC001164681793 719615241 /nfs/dbraw/zinc/61/52/41/719615241.db2.gz ANLBHKWGZZRIEI-UHFFFAOYSA-N 2 1 394.857 2.887 20 30 GFEDMP CC(C)[N@@H+](C)Cc1nn(C(F)(F)c2ccc(Cl)nc2C#N)c2c1CC[NH2+]C2 ZINC001164681793 719615243 /nfs/dbraw/zinc/61/52/43/719615243.db2.gz ANLBHKWGZZRIEI-UHFFFAOYSA-N 2 1 394.857 2.887 20 30 GFEDMP C=CCOc1c(Br)cc(C[NH+]2CCC(O)(C[NH3+])CC2)cc1OCC ZINC000415135656 563760370 /nfs/dbraw/zinc/76/03/70/563760370.db2.gz BELUFHWZZBOCOP-UHFFFAOYSA-N 2 1 399.329 2.698 20 30 GFEDMP CN(Cc1ccc(Br)cc1C#N)[C@H]1CC[N@H+](C2CCN(C)CC2)C1 ZINC000367850168 563857280 /nfs/dbraw/zinc/85/72/80/563857280.db2.gz SMERHVIBXARAPC-IBGZPJMESA-N 2 1 391.357 2.921 20 30 GFEDMP C[NH+]=C(NC[C@@H]1CCC[N@H+](C(C)C)C1)N(C)Cc1cc(Br)cn1C ZINC000261689102 655441882 /nfs/dbraw/zinc/44/18/82/655441882.db2.gz DXLXMUSXGBSFKM-HNNXBMFYSA-N 2 1 398.393 2.915 20 30 GFEDMP C[NH+](C)CCN1CCC(C[NH2+]Cc2cc(C#N)ccc2Br)CC1 ZINC000921686696 664560753 /nfs/dbraw/zinc/56/07/53/664560753.db2.gz OGXLZDDIBBIQBF-UHFFFAOYSA-N 2 1 379.346 2.684 20 30 GFEDMP CC(C)[N@H+](C)Cc1nn(C(F)(F)c2ccnc(Cl)c2C#N)c2c1CC[NH2+]C2 ZINC001164684156 719606727 /nfs/dbraw/zinc/60/67/27/719606727.db2.gz MPPGRWARUNDSFG-UHFFFAOYSA-N 2 1 394.857 2.887 20 30 GFEDMP CC(C)[N@@H+](C)Cc1nn(C(F)(F)c2ccnc(Cl)c2C#N)c2c1CC[NH2+]C2 ZINC001164684156 719606734 /nfs/dbraw/zinc/60/67/34/719606734.db2.gz MPPGRWARUNDSFG-UHFFFAOYSA-N 2 1 394.857 2.887 20 30 GFEDMP CC(C)[N@@H+](C)Cc1cnc2n1CCN(c1ncc3c(c1C#N)CCC[NH2+]C3)[C@H]2C ZINC001164862554 720921231 /nfs/dbraw/zinc/92/12/31/720921231.db2.gz WIJQSEQIFPEUAT-INIZCTEOSA-N 2 1 393.539 2.607 20 30 GFEDMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NC[C@@H](C)Oc1ccccc1Br ZINC000304684110 655378619 /nfs/dbraw/zinc/37/86/19/655378619.db2.gz FSXYBEMHFVQTCP-KGLIPLIRSA-N 2 1 383.334 2.605 20 30 GFEDMP C=CCOc1c(Br)cc(C[NH2+]C[C@]2(O)CC[N@H+](C)C2)cc1OCC ZINC000545859259 564434434 /nfs/dbraw/zinc/43/44/34/564434434.db2.gz PWCBERWHWZTWCG-GOSISDBHSA-N 2 1 399.329 2.569 20 30 GFEDMP C=CCOc1c(Br)cc(C[NH2+]C[C@]2(O)CC[N@@H+](C)C2)cc1OCC ZINC000545859259 564434437 /nfs/dbraw/zinc/43/44/37/564434437.db2.gz PWCBERWHWZTWCG-GOSISDBHSA-N 2 1 399.329 2.569 20 30 GFEDMP CC(C)[N@H+](C)Cc1nn(-c2nc(C#N)c(Cl)cc2Cl)c2c1CC[NH2+]C2 ZINC001164679764 719646978 /nfs/dbraw/zinc/64/69/78/719646978.db2.gz MMJVBJGKAPLASO-UHFFFAOYSA-N 2 1 379.295 2.932 20 30 GFEDMP CC(C)[N@@H+](C)Cc1nn(-c2nc(C#N)c(Cl)cc2Cl)c2c1CC[NH2+]C2 ZINC001164679764 719646979 /nfs/dbraw/zinc/64/69/79/719646979.db2.gz MMJVBJGKAPLASO-UHFFFAOYSA-N 2 1 379.295 2.932 20 30 GFEDMP C=C(C)C[NH+]1CCC(Nc2c(-c3nn[nH]n3)c[nH+]c3c(C)cc(C)cc23)CC1 ZINC000819722569 599541103 /nfs/dbraw/zinc/54/11/03/599541103.db2.gz NDIXYAYBNFQTGT-UHFFFAOYSA-N 2 1 377.496 2.906 20 30 GFEDMP C=C(C[NH+](C)C)C(=O)NC1CC[NH+](Cc2cccc(Br)c2)CC1 ZINC000840571538 661171354 /nfs/dbraw/zinc/17/13/54/661171354.db2.gz LINBPIZQGHKRKF-UHFFFAOYSA-N 2 1 380.330 2.648 20 30 GFEDMP CN1CC[NH+](CC2CC[NH+](Cc3cc(C#N)ccc3Br)CC2)CC1 ZINC000894457925 663462986 /nfs/dbraw/zinc/46/29/86/663462986.db2.gz IZAOGJPPPRYMGR-UHFFFAOYSA-N 2 1 391.357 2.780 20 30 GFEDMP C=CC[N@@H+](Cc1cc(Br)ccc1F)C[C@@H]1CCCN(C(=O)C[NH3+])C1 ZINC000414752119 563751947 /nfs/dbraw/zinc/75/19/47/563751947.db2.gz TYUPETAKLFTLCD-AWEZNQCLSA-N 2 1 398.320 2.774 20 30 GFEDMP C[NH+]=C(NCc1cc(F)cc(Br)c1)N[C@@H]1C[N@H+](C2CC2)C[C@H]1C ZINC000261949334 655443250 /nfs/dbraw/zinc/44/32/50/655443250.db2.gz GUZGEBODUIWRJZ-BDJLRTHQSA-N 2 1 383.309 2.736 20 30 GFEDMP C[NH+]=C(NC[C@@H]1CC[N@@H+](C)C1)NCC1(c2ccccc2Br)CC1 ZINC000262420626 655445520 /nfs/dbraw/zinc/44/55/20/655445520.db2.gz ATFDEFPVDQVIOD-AWEZNQCLSA-N 2 1 379.346 2.597 20 30 GFEDMP CC[NH+]=C(NCc1cc(F)ccc1Br)N[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000262758429 655447020 /nfs/dbraw/zinc/44/70/20/655447020.db2.gz IBIINZMFONNOEZ-CQSZACIVSA-N 2 1 383.309 2.880 20 30 GFEDMP CC[NH+]=C(NCc1cc(F)ccc1Br)N[C@@H]1CC[N@H+](C2CC2)C1 ZINC000262758429 655447021 /nfs/dbraw/zinc/44/70/21/655447021.db2.gz IBIINZMFONNOEZ-CQSZACIVSA-N 2 1 383.309 2.880 20 30 GFEDMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCC1(c2ccccc2Br)CC1 ZINC000304743892 655378601 /nfs/dbraw/zinc/37/86/01/655378601.db2.gz DLJIFFMXKCCSTH-AWEZNQCLSA-N 2 1 379.346 2.869 20 30 GFEDMP C[NH+]=C(NCc1cc(F)ccc1Br)N[C@@H]1C[N@H+](C2CC2)C[C@@H]1C ZINC000261948101 655443241 /nfs/dbraw/zinc/44/32/41/655443241.db2.gz GMBQTBFNRUHWDW-MEDUHNTESA-N 2 1 383.309 2.736 20 30 GFEDMP C[C@H](NC(=[NH2+])NCCC[N@H+]1CCCN(C)CC1)c1ccc(Cl)cc1Cl ZINC000303987268 655378513 /nfs/dbraw/zinc/37/85/13/655378513.db2.gz VGTRVNFFPAOMLF-AWEZNQCLSA-N 2 1 386.371 2.986 20 30 GFEDMP C[C@H](NC(=[NH2+])NCCCN1CCC[N@H+](C)CC1)c1ccc(Cl)cc1Cl ZINC000303987268 655378515 /nfs/dbraw/zinc/37/85/15/655378515.db2.gz VGTRVNFFPAOMLF-AWEZNQCLSA-N 2 1 386.371 2.986 20 30 GFEDMP C[C@H](NC(=[NH2+])NCCCN1CCC[N@@H+](C)CC1)c1ccc(Cl)cc1Cl ZINC000303987268 655378516 /nfs/dbraw/zinc/37/85/16/655378516.db2.gz VGTRVNFFPAOMLF-AWEZNQCLSA-N 2 1 386.371 2.986 20 30 GFEDMP C[NH+]=C(NC[C@@H]1CC[N@H+](C2CC2)C1)N(C)Cc1ccccc1Br ZINC000262588730 655446301 /nfs/dbraw/zinc/44/63/01/655446301.db2.gz UBGLDXWABPPPMW-AWEZNQCLSA-N 2 1 379.346 2.941 20 30 GFEDMP CC[N@H+]1CCC[C@H]1CNC(=[NH2+])NCC1(c2cccc(Br)c2)CC1 ZINC000304762951 655378731 /nfs/dbraw/zinc/37/87/31/655378731.db2.gz WGKBRDVTJLFABL-INIZCTEOSA-N 2 1 379.346 2.869 20 30 GFEDMP C=C(Cl)C[C@@H]([NH3+])C(=O)N[C@@H]1CC[N@@H+](Cc2ccc(C(F)(F)F)cc2)C1 ZINC000876766257 662866007 /nfs/dbraw/zinc/86/60/07/662866007.db2.gz GFXRPLPTZKLRDN-HUUCEWRRSA-N 2 1 375.822 2.866 20 30 GFEDMP CC(C)[N@H+](C)Cc1nn(-c2nc(Cl)c(Cl)cc2C#N)c2c1CC[NH2+]C2 ZINC001164682460 719622963 /nfs/dbraw/zinc/62/29/63/719622963.db2.gz NCOCHCWBMNTYKA-UHFFFAOYSA-N 2 1 379.295 2.932 20 30 GFEDMP CC(C)[N@@H+](C)Cc1nn(-c2nc(Cl)c(Cl)cc2C#N)c2c1CC[NH2+]C2 ZINC001164682460 719622970 /nfs/dbraw/zinc/62/29/70/719622970.db2.gz NCOCHCWBMNTYKA-UHFFFAOYSA-N 2 1 379.295 2.932 20 30 GFEDMP C[C@@H](NC(=[NH2+])NCCC[N@H+]1CCCN(C)CC1)c1ccc(Cl)cc1Cl ZINC000303987270 655378575 /nfs/dbraw/zinc/37/85/75/655378575.db2.gz VGTRVNFFPAOMLF-CQSZACIVSA-N 2 1 386.371 2.986 20 30 GFEDMP C[C@@H](NC(=[NH2+])NCCCN1CCC[N@H+](C)CC1)c1ccc(Cl)cc1Cl ZINC000303987270 655378577 /nfs/dbraw/zinc/37/85/77/655378577.db2.gz VGTRVNFFPAOMLF-CQSZACIVSA-N 2 1 386.371 2.986 20 30 GFEDMP C[C@@H](NC(=[NH2+])NCCCN1CCC[N@@H+](C)CC1)c1ccc(Cl)cc1Cl ZINC000303987270 655378580 /nfs/dbraw/zinc/37/85/80/655378580.db2.gz VGTRVNFFPAOMLF-CQSZACIVSA-N 2 1 386.371 2.986 20 30 GFEDMP