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](CC[NH+](C)C)[NH2+]Cc1cc(I)cc([N+](=O)[O-])c1 ZINC000562078370 565017475 /nfs/dbraw/zinc/01/74/75/565017475.db2.gz DBVATRSYJDUEMO-SNVBAGLBSA-N 2 2 377.226 2.629 20 5 GFBDLP C[NH+]1CCC([N@@H+]2CC[C@H](Nc3ccc([N+](=O)[O-])cc3Br)C2)CC1 ZINC000619586972 565350813 /nfs/dbraw/zinc/35/08/13/565350813.db2.gz MNPNUKZMYOWETD-LBPRGKRZSA-N 2 2 383.290 2.938 20 5 GFBDLP C[NH+]1CCC([N@H+]2CC[C@H](Nc3ccc([N+](=O)[O-])cc3Br)C2)CC1 ZINC000619586972 565350822 /nfs/dbraw/zinc/35/08/22/565350822.db2.gz MNPNUKZMYOWETD-LBPRGKRZSA-N 2 2 383.290 2.938 20 5 GFBDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)Cc1ccc(Br)cc1[N+](=O)[O-] ZINC000425427237 563421981 /nfs/dbraw/zinc/42/19/81/563421981.db2.gz YBNUQLOICHSIJN-UHFFFAOYSA-N 2 2 399.333 2.815 20 5 GFBDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)Cc1ccc(Br)cc1[N+](=O)[O-] ZINC000425427237 563421986 /nfs/dbraw/zinc/42/19/86/563421986.db2.gz YBNUQLOICHSIJN-UHFFFAOYSA-N 2 2 399.333 2.815 20 5 GFBDLP CN(CC[N@H+](C)Cc1ccc(Br)cc1[N+](=O)[O-])C1CC[NH+](C)CC1 ZINC000425427237 563421987 /nfs/dbraw/zinc/42/19/87/563421987.db2.gz YBNUQLOICHSIJN-UHFFFAOYSA-N 2 2 399.333 2.815 20 5 GFBDLP CN(CC[N@@H+](C)Cc1ccc(Br)cc1[N+](=O)[O-])C1CC[NH+](C)CC1 ZINC000425427237 563421991 /nfs/dbraw/zinc/42/19/91/563421991.db2.gz YBNUQLOICHSIJN-UHFFFAOYSA-N 2 2 399.333 2.815 20 5 GFBDLP O=[N+]([O-])c1cc(I)cc(C[NH2+][C@@H]2CCc3[nH+]c[nH]c3C2)c1 ZINC000583232996 564881328 /nfs/dbraw/zinc/88/13/28/564881328.db2.gz NOVXFQSZFHBFBJ-LLVKDONJSA-N 2 2 398.204 2.570 20 5 GFBDLP O=[N+]([O-])c1cc(I)cc(C[NH2+][C@@H]2CCc3[nH]c[nH+]c3C2)c1 ZINC000583232996 564881331 /nfs/dbraw/zinc/88/13/31/564881331.db2.gz NOVXFQSZFHBFBJ-LLVKDONJSA-N 2 2 398.204 2.570 20 5 GFBDLP C[NH2+]CCC1CC[NH+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1 ZINC000261998809 553163990 /nfs/dbraw/zinc/16/39/90/553163990.db2.gz OUOONDSMLOLQNN-UHFFFAOYSA-N 2 2 399.289 2.617 20 5 GFBDLP C[NH+]1CCC([N@@H+]2CC[C@@H](Nc3ccc([N+](=O)[O-])cc3Br)C2)CC1 ZINC000619586971 565350903 /nfs/dbraw/zinc/35/09/03/565350903.db2.gz MNPNUKZMYOWETD-GFCCVEGCSA-N 2 2 383.290 2.938 20 5 GFBDLP C[NH+]1CCC([N@H+]2CC[C@@H](Nc3ccc([N+](=O)[O-])cc3Br)C2)CC1 ZINC000619586971 565350911 /nfs/dbraw/zinc/35/09/11/565350911.db2.gz MNPNUKZMYOWETD-GFCCVEGCSA-N 2 2 383.290 2.938 20 5 GFBDLP O=[N+]([O-])c1sc(C[NH2+]C2CC[NH+]([C@H]3CCOC3)CC2)cc1Br ZINC000602718701 565864765 /nfs/dbraw/zinc/86/47/65/565864765.db2.gz QCZVNIUSFJAILM-NSHDSACASA-N 2 2 390.303 2.762 20 5 GFBDLP C[C@H]1C[C@H]([NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)CC[N@@H+]1C ZINC000567003032 564353558 /nfs/dbraw/zinc/35/35/58/564353558.db2.gz RUCCCEDUEHMQMZ-GXFFZTMASA-N 2 2 389.237 2.772 20 5 GFBDLP C[C@H]1C[C@H]([NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)CC[N@H+]1C ZINC000567003032 564353561 /nfs/dbraw/zinc/35/35/61/564353561.db2.gz RUCCCEDUEHMQMZ-GXFFZTMASA-N 2 2 389.237 2.772 20 5 GFBDLP CC[NH+]1CCC([NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)CC1 ZINC000567088066 564356353 /nfs/dbraw/zinc/35/63/53/564356353.db2.gz VPQUGNKCKONNCW-UHFFFAOYSA-N 2 2 389.237 2.773 20 5 GFBDLP O=[N+]([O-])c1cc(I)cc(C[NH2+][C@H]2CCn3cc[nH+]c3C2)c1 ZINC000564497024 564235775 /nfs/dbraw/zinc/23/57/75/564235775.db2.gz OPPGKQWLTJELHG-LBPRGKRZSA-N 2 2 398.204 2.501 20 5 GFBDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)Cc1c(Br)cccc1[N+](=O)[O-] ZINC000809735060 659937846 /nfs/dbraw/zinc/93/78/46/659937846.db2.gz WHMGFMUYIDCRGR-UHFFFAOYSA-N 2 2 399.333 2.815 20 5 GFBDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)Cc1c(Br)cccc1[N+](=O)[O-] ZINC000809735060 659937849 /nfs/dbraw/zinc/93/78/49/659937849.db2.gz WHMGFMUYIDCRGR-UHFFFAOYSA-N 2 2 399.333 2.815 20 5 GFBDLP O=[N+]([O-])c1cccc(C[NH+]2CCC(C[NH+]3CCOCC3)CC2)c1Br ZINC000839464943 661085630 /nfs/dbraw/zinc/08/56/30/661085630.db2.gz JUGRVXBRGWKVMS-UHFFFAOYSA-N 2 2 398.301 2.902 20 5 GFBDLP C[N@@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C[C@H]1CCC[NH+](C)C1 ZINC000152363538 551431401 /nfs/dbraw/zinc/43/14/01/551431401.db2.gz PRZAXGRVXNVNRO-LBPRGKRZSA-N 2 2 399.289 2.569 20 5 GFBDLP C[N@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C[C@H]1CCC[NH+](C)C1 ZINC000152363538 551431403 /nfs/dbraw/zinc/43/14/03/551431403.db2.gz PRZAXGRVXNVNRO-LBPRGKRZSA-N 2 2 399.289 2.569 20 5 GFBDLP C[NH+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C[C@H]1CCC[N@H+](C)C1 ZINC000152363538 551431405 /nfs/dbraw/zinc/43/14/05/551431405.db2.gz PRZAXGRVXNVNRO-LBPRGKRZSA-N 2 2 399.289 2.569 20 5 GFBDLP C[NH+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C[C@H]1CCC[N@@H+](C)C1 ZINC000152363538 551431406 /nfs/dbraw/zinc/43/14/06/551431406.db2.gz PRZAXGRVXNVNRO-LBPRGKRZSA-N 2 2 399.289 2.569 20 5 GFBDLP CC[N@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)[C@@H]1CCC[NH2+]CC1 ZINC000435628363 563655453 /nfs/dbraw/zinc/65/54/53/563655453.db2.gz QLSXEOLEUAUCBF-GFCCVEGCSA-N 2 2 399.289 2.760 20 5 GFBDLP CC[N@@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)[C@@H]1CCC[NH2+]CC1 ZINC000435628363 563655455 /nfs/dbraw/zinc/65/54/55/563655455.db2.gz QLSXEOLEUAUCBF-GFCCVEGCSA-N 2 2 399.289 2.760 20 5 GFBDLP O=[N+]([O-])c1cc(I)cc(C[NH2+]CCCn2cc[nH+]c2)c1 ZINC000290079075 563697551 /nfs/dbraw/zinc/69/75/51/563697551.db2.gz YUYUFMDTVCHZLE-UHFFFAOYSA-N 2 2 386.193 2.576 20 5 GFBDLP O=[N+]([O-])c1ccc(-c2ccc(C[NH2+]C[C@H]3C[NH2+]CCO3)o2)c(Br)c1 ZINC000415093123 563758709 /nfs/dbraw/zinc/75/87/09/563758709.db2.gz HNMRUPKRKIPBMK-CYBMUJFWSA-N 2 2 396.241 2.695 20 5 GFBDLP CC[N@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)[C@H]1CCC[NH2+]CC1 ZINC000435628365 563655482 /nfs/dbraw/zinc/65/54/82/563655482.db2.gz QLSXEOLEUAUCBF-LBPRGKRZSA-N 2 2 399.289 2.760 20 5 GFBDLP CC[N@@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)[C@H]1CCC[NH2+]CC1 ZINC000435628365 563655484 /nfs/dbraw/zinc/65/54/84/563655484.db2.gz QLSXEOLEUAUCBF-LBPRGKRZSA-N 2 2 399.289 2.760 20 5 GFBDLP O=[N+]([O-])c1cc(I)cc(C[NH2+][C@@H]2CCn3cc[nH+]c3C2)c1 ZINC000564497021 564235379 /nfs/dbraw/zinc/23/53/79/564235379.db2.gz OPPGKQWLTJELHG-GFCCVEGCSA-N 2 2 398.204 2.501 20 5 GFBDLP C[NH+](C)CC1CC[NH+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1 ZINC000481070716 564502164 /nfs/dbraw/zinc/50/21/64/564502164.db2.gz HCZZXWQQXHFVMR-UHFFFAOYSA-N 2 2 399.289 2.569 20 5 GFBDLP C[NH+]1CCC([N@@H+]2CC[C@@H](Nc3ccc(Br)cc3[N+](=O)[O-])C2)CC1 ZINC000609571048 566044315 /nfs/dbraw/zinc/04/43/15/566044315.db2.gz IXRAYBRUORDBEJ-CYBMUJFWSA-N 2 2 383.290 2.938 20 5 GFBDLP C[NH+]1CCC([N@H+]2CC[C@@H](Nc3ccc(Br)cc3[N+](=O)[O-])C2)CC1 ZINC000609571048 566044318 /nfs/dbraw/zinc/04/43/18/566044318.db2.gz IXRAYBRUORDBEJ-CYBMUJFWSA-N 2 2 383.290 2.938 20 5 GFBDLP C[NH+](C)/C=C/c1cc(N2CC[NH+](CCOc3ccccc3)CC2)ncc1[N+](=O)[O-] ZINC001165044700 721959652 /nfs/dbraw/zinc/95/96/52/721959652.db2.gz MUIDIHJPSIGLTK-CMDGGOBGSA-N 2 2 397.479 2.723 20 5 GFBDLP CC(C)[C@H]([NH3+])CC[N@H+](C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000430561642 563545993 /nfs/dbraw/zinc/54/59/93/563545993.db2.gz NHYKXKAVPVXROL-CYBMUJFWSA-N 2 2 387.278 2.601 20 5 GFBDLP CC(C)[C@H]([NH3+])CC[N@@H+](C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000430561642 563545997 /nfs/dbraw/zinc/54/59/97/563545997.db2.gz NHYKXKAVPVXROL-CYBMUJFWSA-N 2 2 387.278 2.601 20 5 GFBDLP O=[N+]([O-])c1cc(Br)ccc1C[NH2+][C@@H]1CCC[C@@H]1[C@H]1COCC[NH2+]1 ZINC000925761625 664674377 /nfs/dbraw/zinc/67/43/77/664674377.db2.gz DADHVIWSOURQQK-RRFJBIMHSA-N 2 2 384.274 2.604 20 5 GFBDLP C[NH+](C)/C=C\c1cc(N2CC[NH+](CCOc3ccccc3)CC2)ncc1[N+](=O)[O-] ZINC001165044703 721959707 /nfs/dbraw/zinc/95/97/07/721959707.db2.gz MUIDIHJPSIGLTK-HJWRWDBZSA-N 2 2 397.479 2.723 20 5 GFBDLP C[C@@H]1C[C@@H]([NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)CC[N@@H+]1C ZINC000567003033 564353607 /nfs/dbraw/zinc/35/36/07/564353607.db2.gz RUCCCEDUEHMQMZ-MFKMUULPSA-N 2 2 389.237 2.772 20 5 GFBDLP C[C@@H]1C[C@@H]([NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)CC[N@H+]1C ZINC000567003033 564353610 /nfs/dbraw/zinc/35/36/10/564353610.db2.gz RUCCCEDUEHMQMZ-MFKMUULPSA-N 2 2 389.237 2.772 20 5 GFBDLP O=[N+]([O-])c1cc(Br)ccc1C[NH2+][C@@H]1CCC[C@@H]1[C@@H]1COCC[NH2+]1 ZINC000925761626 664674389 /nfs/dbraw/zinc/67/43/89/664674389.db2.gz DADHVIWSOURQQK-ZNMIVQPWSA-N 2 2 384.274 2.604 20 5 GFBDLP CC[NH+]1CCN([C@H]2CC[N@H+](Cc3ccc(Br)cc3[N+](=O)[O-])C2)CC1 ZINC000425410446 563420768 /nfs/dbraw/zinc/42/07/68/563420768.db2.gz XGGKZSDSGQYZIF-INIZCTEOSA-N 2 2 397.317 2.569 20 5 GFBDLP CC[NH+]1CCN([C@H]2CC[N@@H+](Cc3ccc(Br)cc3[N+](=O)[O-])C2)CC1 ZINC000425410446 563420772 /nfs/dbraw/zinc/42/07/72/563420772.db2.gz XGGKZSDSGQYZIF-INIZCTEOSA-N 2 2 397.317 2.569 20 5 GFBDLP O=[N+]([O-])c1ccc(-c2ccc(C[NH2+][C@@H]3[C@H]4C[NH2+]C[C@H]43)o2)c(Br)c1 ZINC000415030223 563756819 /nfs/dbraw/zinc/75/68/19/563756819.db2.gz DQBZSASRHXDIOG-VIKVFOODSA-N 2 2 378.226 2.925 20 5 GFBDLP C[NH+]1CCC([NH+]2CCC(Nc3ncc([N+](=O)[O-])cc3Br)CC2)CC1 ZINC000267229413 654919253 /nfs/dbraw/zinc/91/92/53/654919253.db2.gz KUQVNEBLEQWZTN-UHFFFAOYSA-N 2 2 398.305 2.723 20 5 GFBDLP CCCn1cc[nH+]c1CCC[N@H+](C)Cn1cc(Br)c([N+](=O)[O-])n1 ZINC000762075153 656030307 /nfs/dbraw/zinc/03/03/07/656030307.db2.gz PCOWLSSFHIGIHY-UHFFFAOYSA-N 2 2 385.266 2.682 20 5 GFBDLP CCCn1cc[nH+]c1CCC[N@@H+](C)Cn1cc(Br)c([N+](=O)[O-])n1 ZINC000762075153 656030309 /nfs/dbraw/zinc/03/03/09/656030309.db2.gz PCOWLSSFHIGIHY-UHFFFAOYSA-N 2 2 385.266 2.682 20 5 GFBDLP CC(C)(O)C[NH+]1CCC([NH2+]Cc2ccc(Br)cc2[N+](=O)[O-])CC1 ZINC000895610393 663520904 /nfs/dbraw/zinc/52/09/04/663520904.db2.gz AHDDPGYMRWWDEX-UHFFFAOYSA-N 2 2 386.290 2.682 20 5 GFBDLP O=[N+]([O-])c1cc(Br)ccc1C[NH2+][C@@H]1CCC[C@H]1[C@H]1COCC[NH2+]1 ZINC000925761624 664674398 /nfs/dbraw/zinc/67/43/98/664674398.db2.gz DADHVIWSOURQQK-RBSFLKMASA-N 2 2 384.274 2.604 20 5 GFBDLP CC[NH+]1CCN(CC(C)(C)[NH2+]Cc2cc([N+](=O)[O-])ccc2Br)CC1 ZINC000930663623 664775329 /nfs/dbraw/zinc/77/53/29/664775329.db2.gz MYYUKJJTSKLHPS-UHFFFAOYSA-N 2 2 399.333 2.863 20 5 GFBDLP CC[NH+]1CCN(CC(C)(C)[NH2+]Cc2c(Br)cccc2[N+](=O)[O-])CC1 ZINC000930663210 664775367 /nfs/dbraw/zinc/77/53/67/664775367.db2.gz GDMZVWFZXPVUHI-UHFFFAOYSA-N 2 2 399.333 2.863 20 5 GFBDLP O=[N+]([O-])c1cc(C[NH+]2CCC(C[NH+]3CCOCC3)CC2)ccc1Br ZINC000134086891 654982344 /nfs/dbraw/zinc/98/23/44/654982344.db2.gz OSNVFWUFSXEJIK-UHFFFAOYSA-N 2 2 398.301 2.902 20 5 GFBDLP C[NH+](C)CCC[N@H+](C)CCNC(=O)c1cc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000855414502 661991153 /nfs/dbraw/zinc/99/11/53/661991153.db2.gz FEZWHOURTHEBFZ-UHFFFAOYSA-N 2 2 377.272 2.515 20 5 GFBDLP C[NH+](C)CCC[N@@H+](C)CCNC(=O)c1cc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000855414502 661991162 /nfs/dbraw/zinc/99/11/62/661991162.db2.gz FEZWHOURTHEBFZ-UHFFFAOYSA-N 2 2 377.272 2.515 20 5 GFBDLP C[NH+]1CCC([N@@H+]2CC[C@H](Nc3ccc(Br)cc3[N+](=O)[O-])C2)CC1 ZINC000609571049 566044765 /nfs/dbraw/zinc/04/47/65/566044765.db2.gz IXRAYBRUORDBEJ-ZDUSSCGKSA-N 2 2 383.290 2.938 20 5 GFBDLP C[NH+]1CCC([N@H+]2CC[C@H](Nc3ccc(Br)cc3[N+](=O)[O-])C2)CC1 ZINC000609571049 566044766 /nfs/dbraw/zinc/04/47/66/566044766.db2.gz IXRAYBRUORDBEJ-ZDUSSCGKSA-N 2 2 383.290 2.938 20 5 GFBDLP C[NH+](C)CCC[N@H+](C)CCNC(=O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl ZINC000898668660 663659123 /nfs/dbraw/zinc/65/91/23/663659123.db2.gz IPVJHVDIYGLHSS-UHFFFAOYSA-N 2 2 395.262 2.654 20 5 GFBDLP C[NH+](C)CCC[N@@H+](C)CCNC(=O)c1cc(F)c(Cl)c([N+](=O)[O-])c1Cl ZINC000898668660 663659124 /nfs/dbraw/zinc/65/91/24/663659124.db2.gz IPVJHVDIYGLHSS-UHFFFAOYSA-N 2 2 395.262 2.654 20 5 GFBDLP CC[NH2+]CC1CC[NH+](CC(=O)Nc2ccc([N+](=O)[O-])cc2Br)CC1 ZINC000430565619 563545896 /nfs/dbraw/zinc/54/58/96/563545896.db2.gz AMRVQOZWBMKPBL-UHFFFAOYSA-N 2 2 399.289 2.617 20 5 GFBDLP C[C@@H](CC[NH+](C)C)[NH2+]Cc1cc(I)cc([N+](=O)[O-])c1 ZINC000562078369 565016927 /nfs/dbraw/zinc/01/69/27/565016927.db2.gz DBVATRSYJDUEMO-JTQLQIEISA-N 2 2 377.226 2.629 20 5 GFBDLP CC[NH+]1CCN(CC(C)(C)[NH2+]Cc2cccc([N+](=O)[O-])c2Br)CC1 ZINC000839612776 661095819 /nfs/dbraw/zinc/09/58/19/661095819.db2.gz AKHHXXPBSGTGFM-UHFFFAOYSA-N 2 2 399.333 2.863 20 5 GFBDLP CN(CC[N@H+](C)C1CC[NH+](C)CC1)Cc1cccc([N+](=O)[O-])c1Br ZINC000839529487 661090157 /nfs/dbraw/zinc/09/01/57/661090157.db2.gz RPRPTIFRXYEXLM-UHFFFAOYSA-N 2 2 399.333 2.815 20 5 GFBDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)Cc1cccc([N+](=O)[O-])c1Br ZINC000839529487 661090163 /nfs/dbraw/zinc/09/01/63/661090163.db2.gz RPRPTIFRXYEXLM-UHFFFAOYSA-N 2 2 399.333 2.815 20 5 GFBDLP CCC[N@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C1CC[NH2+]CC1 ZINC000431072767 563552080 /nfs/dbraw/zinc/55/20/80/563552080.db2.gz ZTOXJSZTADKKHD-UHFFFAOYSA-N 2 2 399.289 2.760 20 5 GFBDLP CCC[N@@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C1CC[NH2+]CC1 ZINC000431072767 563552081 /nfs/dbraw/zinc/55/20/81/563552081.db2.gz ZTOXJSZTADKKHD-UHFFFAOYSA-N 2 2 399.289 2.760 20 5 GFBDLP C[C@H]1C[C@@H]([NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)CC[N@@H+]1C ZINC000567003031 564353455 /nfs/dbraw/zinc/35/34/55/564353455.db2.gz RUCCCEDUEHMQMZ-GWCFXTLKSA-N 2 2 389.237 2.772 20 5 GFBDLP C[C@H]1C[C@@H]([NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)CC[N@H+]1C ZINC000567003031 564353459 /nfs/dbraw/zinc/35/34/59/564353459.db2.gz RUCCCEDUEHMQMZ-GWCFXTLKSA-N 2 2 389.237 2.772 20 5 GFBDLP CN(c1ccc(Br)cc1[N+](=O)[O-])[C@@H]1CC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000609620262 566048004 /nfs/dbraw/zinc/04/80/04/566048004.db2.gz YRMQTJSCQHIUSB-OAHLLOKOSA-N 2 2 397.317 2.962 20 5 GFBDLP CN(c1ccc(Br)cc1[N+](=O)[O-])[C@@H]1CC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000609620262 566048008 /nfs/dbraw/zinc/04/80/08/566048008.db2.gz YRMQTJSCQHIUSB-OAHLLOKOSA-N 2 2 397.317 2.962 20 5 GFBDLP C[NH+]1CCC([NH+]2CCC(Nc3ncc(Br)cc3[N+](=O)[O-])CC2)CC1 ZINC000268520403 654976011 /nfs/dbraw/zinc/97/60/11/654976011.db2.gz ZVSHKCRTNIPRSJ-UHFFFAOYSA-N 2 2 398.305 2.723 20 5 GFBDLP O=[N+]([O-])c1cccc(Br)c1C[NH+]1CCC(C[NH+]2CCOCC2)CC1 ZINC000768304242 656236736 /nfs/dbraw/zinc/23/67/36/656236736.db2.gz VMDLMCWKXCDMBL-UHFFFAOYSA-N 2 2 398.301 2.902 20 5 GFBDLP [NH3+]CCN(Cc1c[nH+]c2ccc(Br)cn12)c1ccccc1[N+](=O)[O-] ZINC000554875953 564775821 /nfs/dbraw/zinc/77/58/21/564775821.db2.gz ZJFIMLFQZDPNCB-UHFFFAOYSA-N 2 2 390.241 2.970 20 5 GFBDLP NC(=O)[C@@H]1CCC[N@H+](CCC[NH2+]Cc2cc(Cl)cc(Cl)c2[N+](=O)[O-])C1 ZINC000811478081 660009812 /nfs/dbraw/zinc/00/98/12/660009812.db2.gz ABOGFHPNTKYXNQ-LLVKDONJSA-N 2 2 389.283 2.579 20 5 GFBDLP NC(=O)[C@@H]1CCC[N@@H+](CCC[NH2+]Cc2cc(Cl)cc(Cl)c2[N+](=O)[O-])C1 ZINC000811478081 660009814 /nfs/dbraw/zinc/00/98/14/660009814.db2.gz ABOGFHPNTKYXNQ-LLVKDONJSA-N 2 2 389.283 2.579 20 5 GFBDLP C[N@H+](CCCn1cc[nH+]c1)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000181071516 552245458 /nfs/dbraw/zinc/24/54/58/552245458.db2.gz MXNRSEPWHJRQCR-UHFFFAOYSA-N 2 2 396.245 2.514 20 5 GFBDLP C[N@@H+](CCCn1cc[nH+]c1)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000181071516 552245460 /nfs/dbraw/zinc/24/54/60/552245460.db2.gz MXNRSEPWHJRQCR-UHFFFAOYSA-N 2 2 396.245 2.514 20 5 GFBDLP [NH3+]C[C@H]([NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C1CCCCC1 ZINC000420369636 563262777 /nfs/dbraw/zinc/26/27/77/563262777.db2.gz XXXFXCROPAOQTO-HNNXBMFYSA-N 2 2 399.289 2.793 20 5 GFBDLP CN(CCC[N@H+](C)Cc1cccc([N+](=O)[O-])c1Br)CC[NH+](C)C ZINC000839604122 661095046 /nfs/dbraw/zinc/09/50/46/661095046.db2.gz KSHPZOMRIYHGRJ-UHFFFAOYSA-N 2 2 387.322 2.673 20 5 GFBDLP CN(CCC[N@@H+](C)Cc1cccc([N+](=O)[O-])c1Br)CC[NH+](C)C ZINC000839604122 661095048 /nfs/dbraw/zinc/09/50/48/661095048.db2.gz KSHPZOMRIYHGRJ-UHFFFAOYSA-N 2 2 387.322 2.673 20 5 GFBDLP O=[N+]([O-])c1cc(Br)ccc1C[NH2+][C@@H]1CCC[C@H]1[C@@H]1COCC[NH2+]1 ZINC000925761623 664674404 /nfs/dbraw/zinc/67/44/04/664674404.db2.gz DADHVIWSOURQQK-KFWWJZLASA-N 2 2 384.274 2.604 20 5 GFBDLP C[NH+](C)CCC[N@H+](C)Cc1cc(I)cc([N+](=O)[O-])c1 ZINC000589518473 565165118 /nfs/dbraw/zinc/16/51/18/565165118.db2.gz PPXWBBOPWVHWAS-UHFFFAOYSA-N 2 2 377.226 2.583 20 5 GFBDLP C[NH+](C)CCC[N@@H+](C)Cc1cc(I)cc([N+](=O)[O-])c1 ZINC000589518473 565165124 /nfs/dbraw/zinc/16/51/24/565165124.db2.gz PPXWBBOPWVHWAS-UHFFFAOYSA-N 2 2 377.226 2.583 20 5 GFBDLP O=[N+]([O-])c1ccc(-c2ccc(C[NH2+]C[C@@H]3C[NH2+]CCO3)o2)c(Br)c1 ZINC000415093125 563758572 /nfs/dbraw/zinc/75/85/72/563758572.db2.gz HNMRUPKRKIPBMK-ZDUSSCGKSA-N 2 2 396.241 2.695 20 5 GFBDLP C[NH+]1CCC([N@@H+]2CC[C@@H](Nc3cccc(Br)c3[N+](=O)[O-])C2)CC1 ZINC000856731480 662039426 /nfs/dbraw/zinc/03/94/26/662039426.db2.gz PYUSYGFZJUAQOG-GFCCVEGCSA-N 2 2 383.290 2.938 20 5 GFBDLP C[NH+]1CCC([N@H+]2CC[C@@H](Nc3cccc(Br)c3[N+](=O)[O-])C2)CC1 ZINC000856731480 662039430 /nfs/dbraw/zinc/03/94/30/662039430.db2.gz PYUSYGFZJUAQOG-GFCCVEGCSA-N 2 2 383.290 2.938 20 5 GFBDLP C[C@@H](Cn1cc[nH+]c1)[NH2+]Cc1cc(I)cc([N+](=O)[O-])c1 ZINC000289805712 563687372 /nfs/dbraw/zinc/68/73/72/563687372.db2.gz IODAILSFMJNPEW-JTQLQIEISA-N 2 2 386.193 2.574 20 5 GFBDLP C[C@H](Cn1cc[nH+]c1)[NH2+]Cc1cc(I)cc([N+](=O)[O-])c1 ZINC000289805719 563687304 /nfs/dbraw/zinc/68/73/04/563687304.db2.gz IODAILSFMJNPEW-SNVBAGLBSA-N 2 2 386.193 2.574 20 5 GFBDLP C[NH+](C)CCOC1CC[NH+](Cc2cc(Br)c([N+](=O)[O-])s2)CC1 ZINC000602473014 565850018 /nfs/dbraw/zinc/85/00/18/565850018.db2.gz GXKSWCNMBXAFQQ-UHFFFAOYSA-N 2 2 392.319 2.961 20 5 GFBDLP COCC[NH+]1CCC([NH2+]Cc2cc(Br)c([N+](=O)[O-])s2)CC1 ZINC000602526526 565852401 /nfs/dbraw/zinc/85/24/01/565852401.db2.gz DDOADJZJZDULSG-UHFFFAOYSA-N 2 2 378.292 2.619 20 5 GFBDLP O=[N+]([O-])c1cc(Br)ccc1C[NH2+]C1CC[NH+]([C@H]2CCOC2)CC1 ZINC000883295717 663052479 /nfs/dbraw/zinc/05/24/79/663052479.db2.gz QQCIGMBBHPYXLL-HNNXBMFYSA-N 2 2 384.274 2.700 20 5 GFBDLP C[N@H+](CCCN1CC[NH+](C)CC1)Cc1cc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000809967444 659953970 /nfs/dbraw/zinc/95/39/70/659953970.db2.gz BBBISRQNHSKSGO-UHFFFAOYSA-N 2 2 375.300 2.971 20 5 GFBDLP C[N@@H+](CCCN1CC[NH+](C)CC1)Cc1cc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000809967444 659953972 /nfs/dbraw/zinc/95/39/72/659953972.db2.gz BBBISRQNHSKSGO-UHFFFAOYSA-N 2 2 375.300 2.971 20 5 GFBDLP Cc1cccc(NC2CC[NH+](CC(=O)N(C)c3ccc([N+](=O)[O-])cc3)CC2)[nH+]1 ZINC000359864453 206265232 /nfs/dbraw/zinc/26/52/32/206265232.db2.gz ALQAERWNTQTSRG-UHFFFAOYSA-N 2 2 383.452 2.838 20 5 GFBDLP CC[N@H+](CCC[NH+](C)C)Cc1cc(I)cc([N+](=O)[O-])c1 ZINC000519041218 564568570 /nfs/dbraw/zinc/56/85/70/564568570.db2.gz GREBZVQENBGMMD-UHFFFAOYSA-N 2 2 391.253 2.973 20 5 GFBDLP CC[N@@H+](CCC[NH+](C)C)Cc1cc(I)cc([N+](=O)[O-])c1 ZINC000519041218 564568572 /nfs/dbraw/zinc/56/85/72/564568572.db2.gz GREBZVQENBGMMD-UHFFFAOYSA-N 2 2 391.253 2.973 20 5 GFBDLP [NH3+]C[C@@H]([NH2+]CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C1CCCCC1 ZINC000420369638 563262731 /nfs/dbraw/zinc/26/27/31/563262731.db2.gz XXXFXCROPAOQTO-OAHLLOKOSA-N 2 2 399.289 2.793 20 5 GFBDLP C[C@@H]1C[C@H]([NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)CC[N@@H+]1C ZINC000567003034 564353269 /nfs/dbraw/zinc/35/32/69/564353269.db2.gz RUCCCEDUEHMQMZ-ZWNOBZJWSA-N 2 2 389.237 2.772 20 5 GFBDLP C[C@@H]1C[C@H]([NH2+]Cc2cc(I)cc([N+](=O)[O-])c2)CC[N@H+]1C ZINC000567003034 564353272 /nfs/dbraw/zinc/35/32/72/564353272.db2.gz RUCCCEDUEHMQMZ-ZWNOBZJWSA-N 2 2 389.237 2.772 20 5 GFBDLP O=[N+]([O-])c1cc(Br)ccc1C[NH+]1CCC(C[NH+]2CCOCC2)CC1 ZINC000425404976 563420664 /nfs/dbraw/zinc/42/06/64/563420664.db2.gz KNOHRFGHPKKFMD-UHFFFAOYSA-N 2 2 398.301 2.902 20 5 GFBDLP CN(CC[N@H+](C)Cc1ccc(Br)c([N+](=O)[O-])c1)C1CC[NH+](C)CC1 ZINC000283293576 563440841 /nfs/dbraw/zinc/44/08/41/563440841.db2.gz YAWNTBAFXGZOJT-UHFFFAOYSA-N 2 2 399.333 2.815 20 5 GFBDLP CN(CC[N@@H+](C)Cc1ccc(Br)c([N+](=O)[O-])c1)C1CC[NH+](C)CC1 ZINC000283293576 563440843 /nfs/dbraw/zinc/44/08/43/563440843.db2.gz YAWNTBAFXGZOJT-UHFFFAOYSA-N 2 2 399.333 2.815 20 5 GFBDLP CN(CC[N@@H+](C)C1CC[NH+](C)CC1)Cc1ccc(Br)c([N+](=O)[O-])c1 ZINC000283293576 563440847 /nfs/dbraw/zinc/44/08/47/563440847.db2.gz YAWNTBAFXGZOJT-UHFFFAOYSA-N 2 2 399.333 2.815 20 5 GFBDLP C[N@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000442764437 563778760 /nfs/dbraw/zinc/77/87/60/563778760.db2.gz FTYXIAIHFMUFLX-QYJAPNMZSA-N 2 2 397.273 2.511 20 5 GFBDLP C[N@@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000442764437 563778765 /nfs/dbraw/zinc/77/87/65/563778765.db2.gz FTYXIAIHFMUFLX-QYJAPNMZSA-N 2 2 397.273 2.511 20 5 GFBDLP CC[NH+]1CCN([C@@H]2CC[N@H+](Cc3ccc(Br)cc3[N+](=O)[O-])C2)CC1 ZINC000425410447 563420626 /nfs/dbraw/zinc/42/06/26/563420626.db2.gz XGGKZSDSGQYZIF-MRXNPFEDSA-N 2 2 397.317 2.569 20 5 GFBDLP CC[NH+]1CCN([C@@H]2CC[N@@H+](Cc3ccc(Br)cc3[N+](=O)[O-])C2)CC1 ZINC000425410447 563420628 /nfs/dbraw/zinc/42/06/28/563420628.db2.gz XGGKZSDSGQYZIF-MRXNPFEDSA-N 2 2 397.317 2.569 20 5 GFBDLP C[NH+]1CCC([N@@H+]2CC[C@H](Nc3cccc(Br)c3[N+](=O)[O-])C2)CC1 ZINC000856731481 662039553 /nfs/dbraw/zinc/03/95/53/662039553.db2.gz PYUSYGFZJUAQOG-LBPRGKRZSA-N 2 2 383.290 2.938 20 5 GFBDLP C[NH+]1CCC([N@H+]2CC[C@H](Nc3cccc(Br)c3[N+](=O)[O-])C2)CC1 ZINC000856731481 662039555 /nfs/dbraw/zinc/03/95/55/662039555.db2.gz PYUSYGFZJUAQOG-LBPRGKRZSA-N 2 2 383.290 2.938 20 5 GFBDLP CC(C)[C@@H]([NH3+])CC[N@H+](C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000430561643 563546179 /nfs/dbraw/zinc/54/61/79/563546179.db2.gz NHYKXKAVPVXROL-ZDUSSCGKSA-N 2 2 387.278 2.601 20 5 GFBDLP CC(C)[C@@H]([NH3+])CC[N@@H+](C)CC(=O)Nc1ccc([N+](=O)[O-])cc1Br ZINC000430561643 563546181 /nfs/dbraw/zinc/54/61/81/563546181.db2.gz NHYKXKAVPVXROL-ZDUSSCGKSA-N 2 2 387.278 2.601 20 5 GFBDLP CN(c1ccc(Br)cc1[N+](=O)[O-])[C@H]1CC[N@@H+](C2CC[NH+](C)CC2)C1 ZINC000609620261 566047379 /nfs/dbraw/zinc/04/73/79/566047379.db2.gz YRMQTJSCQHIUSB-HNNXBMFYSA-N 2 2 397.317 2.962 20 5 GFBDLP CN(c1ccc(Br)cc1[N+](=O)[O-])[C@H]1CC[N@H+](C2CC[NH+](C)CC2)C1 ZINC000609620261 566047382 /nfs/dbraw/zinc/04/73/82/566047382.db2.gz YRMQTJSCQHIUSB-HNNXBMFYSA-N 2 2 397.317 2.962 20 5 GFBDLP O=[N+]([O-])c1sc(C[NH2+]C2CC[NH+]([C@@H]3CCOC3)CC2)cc1Br ZINC000602718699 565864803 /nfs/dbraw/zinc/86/48/03/565864803.db2.gz QCZVNIUSFJAILM-LLVKDONJSA-N 2 2 390.303 2.762 20 5 GFBDLP NC(=O)[C@H]1CCC[N@H+](CCC[NH2+]Cc2cc(Cl)cc(Cl)c2[N+](=O)[O-])C1 ZINC000811478082 660009858 /nfs/dbraw/zinc/00/98/58/660009858.db2.gz ABOGFHPNTKYXNQ-NSHDSACASA-N 2 2 389.283 2.579 20 5 GFBDLP NC(=O)[C@H]1CCC[N@@H+](CCC[NH2+]Cc2cc(Cl)cc(Cl)c2[N+](=O)[O-])C1 ZINC000811478082 660009862 /nfs/dbraw/zinc/00/98/62/660009862.db2.gz ABOGFHPNTKYXNQ-NSHDSACASA-N 2 2 389.283 2.579 20 5 GFBDLP O=[N+]([O-])c1cc(Br)ccc1C[NH2+]C1CC[NH+]([C@@H]2CCOC2)CC1 ZINC000883295718 663052586 /nfs/dbraw/zinc/05/25/86/663052586.db2.gz QQCIGMBBHPYXLL-OAHLLOKOSA-N 2 2 384.274 2.700 20 5 GFBDLP C[N@@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C[C@@H]1CCC[NH+](C)C1 ZINC000152363637 551431416 /nfs/dbraw/zinc/43/14/16/551431416.db2.gz PRZAXGRVXNVNRO-GFCCVEGCSA-N 2 2 399.289 2.569 20 5 GFBDLP C[N@H+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C[C@@H]1CCC[NH+](C)C1 ZINC000152363637 551431418 /nfs/dbraw/zinc/43/14/18/551431418.db2.gz PRZAXGRVXNVNRO-GFCCVEGCSA-N 2 2 399.289 2.569 20 5 GFBDLP C[NH+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C[C@@H]1CCC[N@H+](C)C1 ZINC000152363637 551431420 /nfs/dbraw/zinc/43/14/20/551431420.db2.gz PRZAXGRVXNVNRO-GFCCVEGCSA-N 2 2 399.289 2.569 20 5 GFBDLP C[NH+](CC(=O)Nc1ccc([N+](=O)[O-])cc1Br)C[C@@H]1CCC[N@@H+](C)C1 ZINC000152363637 551431421 /nfs/dbraw/zinc/43/14/21/551431421.db2.gz PRZAXGRVXNVNRO-GFCCVEGCSA-N 2 2 399.289 2.569 20 5 GFBDLP O=[N+]([O-])c1cc(I)cc(C[NH2+][C@H]2CCc3[nH+]c[nH]c3C2)c1 ZINC000583232997 564881152 /nfs/dbraw/zinc/88/11/52/564881152.db2.gz NOVXFQSZFHBFBJ-NSHDSACASA-N 2 2 398.204 2.570 20 5 GFBDLP O=[N+]([O-])c1cc(I)cc(C[NH2+][C@H]2CCc3[nH]c[nH+]c3C2)c1 ZINC000583232997 564881155 /nfs/dbraw/zinc/88/11/55/564881155.db2.gz NOVXFQSZFHBFBJ-NSHDSACASA-N 2 2 398.204 2.570 20 5 GFBDLP