smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cc(C[N@H+]2CCC[C@@H]2C2CCCCC2)c2c(c1)COCO2 ZINC000052131767 214119153 /nfs/dbraw/zinc/11/91/53/214119153.db2.gz ILXHHNRFGOJFGJ-GOSISDBHSA-N 1 1 346.427 4.006 50 5 EIBAMO O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[N@H+]2Cc2ccccc2)c1 ZINC000036347299 202321873 /nfs/dbraw/zinc/32/18/73/202321873.db2.gz KMZSEZLRCSKILH-OAQYLSRUSA-N 1 1 347.418 4.392 50 5 EIBAMO O=[N+]([O-])c1cccc([C@@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2)c1 ZINC000036347299 202321876 /nfs/dbraw/zinc/32/18/76/202321876.db2.gz KMZSEZLRCSKILH-OAQYLSRUSA-N 1 1 347.418 4.392 50 5 EIBAMO C[N@@H+](CCCNc1ccc([N+](=O)[O-])c2cccnc12)C1CCCCC1 ZINC000058666375 564159535 /nfs/dbraw/zinc/15/95/35/564159535.db2.gz FFQGQTWYXRYQQR-UHFFFAOYSA-N 1 1 342.443 4.210 50 5 EIBAMO O=[N+]([O-])c1cc(C[N@H+]2CCC[C@H]2C2CCCCC2)c2c(c1)COCO2 ZINC000052131768 214119508 /nfs/dbraw/zinc/11/95/08/214119508.db2.gz ILXHHNRFGOJFGJ-SFHVURJKSA-N 1 1 346.427 4.006 50 5 EIBAMO O=[N+]([O-])c1cccc(C[N@@H+]2CCCn3cccc3[C@@H]2c2ccccc2)c1 ZINC000036347908 202322025 /nfs/dbraw/zinc/32/20/25/202322025.db2.gz WZQAKUYSLXLQMN-NRFANRHFSA-N 1 1 347.418 4.392 50 5 EIBAMO O=[N+]([O-])c1cccc(C[N@H+]2CCCn3cccc3[C@@H]2c2ccccc2)c1 ZINC000036347908 202322026 /nfs/dbraw/zinc/32/20/26/202322026.db2.gz WZQAKUYSLXLQMN-NRFANRHFSA-N 1 1 347.418 4.392 50 5 EIBAMO CC1=C(C=N[C@@H](C)c2ccccc2)CN(c2ccc([N+](=O)[O-])cc2)[NH2+]1 ZINC000004992085 563993661 /nfs/dbraw/zinc/99/36/61/563993661.db2.gz UBDHNKIQTDJSKD-IQGJIOQQSA-N 1 1 336.395 4.025 50 5 EIBAMO C[C@H](c1nc2ccccc2s1)[N@@H+](C)CCc1ccc([N+](=O)[O-])cc1 ZINC000051877803 564050986 /nfs/dbraw/zinc/05/09/86/564050986.db2.gz ZHKRTTQCLYHAPK-CYBMUJFWSA-N 1 1 341.436 4.440 50 5 EIBAMO O=[N+]([O-])c1ccc(C[N@H+]2CCCn3cccc3[C@H]2c2ccccc2)cc1 ZINC000036347915 202321086 /nfs/dbraw/zinc/32/10/86/202321086.db2.gz OOWKUSLQDRTJPX-OAQYLSRUSA-N 1 1 347.418 4.392 50 5 EIBAMO O=[N+]([O-])c1ccc2c(c1)[C@@H]([NH2+]Cc1nc(C3CC3)cs1)CCC2 ZINC000193025164 564116320 /nfs/dbraw/zinc/11/63/20/564116320.db2.gz LSXAUENTVIYWMI-HNNXBMFYSA-N 1 1 329.425 4.096 50 5 EIBAMO O=[N+]([O-])c1ccc2c(c1)C=C1CCCC[C@@]1([NH2+]Cc1ccccc1)O2 ZINC000055443945 564149914 /nfs/dbraw/zinc/14/99/14/564149914.db2.gz UTPFNWORGGINAJ-HXUWFJFHSA-N 1 1 336.391 4.431 50 5 EIBAMO O=[N+]([O-])c1ccccc1C[N@H+]1CCC[C@H](c2nc3ccccc3o2)C1 ZINC000029826074 202191315 /nfs/dbraw/zinc/19/13/15/202191315.db2.gz IBDKRXAWMLXLFT-HNNXBMFYSA-N 1 1 337.379 4.116 50 5 EIBAMO C[C@@H]1CCCC[N@H+]1Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1 ZINC000040119606 564168161 /nfs/dbraw/zinc/16/81/61/564168161.db2.gz HRAUREYCDQVQGB-CQSZACIVSA-N 1 1 326.400 4.108 50 5 EIBAMO C[C@@H](c1nc2ccccc2s1)[N@@H+](C)CCc1ccc([N+](=O)[O-])cc1 ZINC000051877802 214107243 /nfs/dbraw/zinc/10/72/43/214107243.db2.gz ZHKRTTQCLYHAPK-ZDUSSCGKSA-N 1 1 341.436 4.440 50 5 EIBAMO CCC[C@@H]1CCC[N@@H+](Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)CC1 ZINC000060903886 563984264 /nfs/dbraw/zinc/98/42/64/563984264.db2.gz JPNUEHXKMJGAGB-CQSZACIVSA-N 1 1 344.415 4.047 50 5 EIBAMO O=[N+]([O-])c1c(F)cccc1NC[C@H]1CCC[N@@H+](Cc2cccs2)C1 ZINC000064550805 564092170 /nfs/dbraw/zinc/09/21/70/564092170.db2.gz JIWRAYDSCMQLNM-CYBMUJFWSA-N 1 1 349.431 4.120 50 5 EIBAMO Cc1cc(C[N@H+]2CCC[C@@H]2CC(=O)c2ccccc2)ccc1[N+](=O)[O-] ZINC000096011453 564144694 /nfs/dbraw/zinc/14/46/94/564144694.db2.gz QKXOUNVALISEQQ-GOSISDBHSA-N 1 1 338.407 4.141 50 5 EIBAMO O=[N+]([O-])c1cccc([C@H]2c3cccn3CCC[N@H+]2Cc2ccccc2)c1 ZINC000036347298 213085155 /nfs/dbraw/zinc/08/51/55/213085155.db2.gz KMZSEZLRCSKILH-NRFANRHFSA-N 1 1 347.418 4.392 50 5 EIBAMO O=[N+]([O-])c1cccc([C@H]2c3cccn3CCC[N@@H+]2Cc2ccccc2)c1 ZINC000036347298 213085159 /nfs/dbraw/zinc/08/51/59/213085159.db2.gz KMZSEZLRCSKILH-NRFANRHFSA-N 1 1 347.418 4.392 50 5 EIBAMO C[C@H]1CCCC[N@H+]1CCCCNc1ccc([N+](=O)[O-])c2cccnc12 ZINC000071811038 215842428 /nfs/dbraw/zinc/84/24/28/215842428.db2.gz QSEVNZYPMDTJOJ-HNNXBMFYSA-N 1 1 342.443 4.210 50 5 EIBAMO CCC[C@H]1CCC[N@@H+](Cc2nc(-c3cccc([N+](=O)[O-])c3)no2)CC1 ZINC000084740787 564070010 /nfs/dbraw/zinc/07/00/10/564070010.db2.gz JPNUEHXKMJGAGB-AWEZNQCLSA-N 1 1 344.415 4.047 50 5 EIBAMO C[C@H](c1cccc([N+](=O)[O-])c1)N1CCC(C[NH+]2CCC(C)CC2)CC1 ZINC000058418548 564159074 /nfs/dbraw/zinc/15/90/74/564159074.db2.gz NSQHVPAOOHZCSN-QGZVFWFLSA-N 1 1 345.487 4.100 50 5 EIBAMO CC[N@@H+](C)Cc1cccc(CNc2ccc([N+](=O)[O-])cc2Cl)c1 ZINC000048313227 564031042 /nfs/dbraw/zinc/03/10/42/564031042.db2.gz MGAOIFVOFTUKPF-UHFFFAOYSA-N 1 1 333.819 4.312 50 5 EIBAMO Cc1cccc(N2CC[NH+]([C@@H](C)c3cccc([N+](=O)[O-])c3)CC2)c1C ZINC000057731275 132201410 /nfs/dbraw/zinc/20/14/10/132201410.db2.gz VUBIZDTZHJRKJE-KRWDZBQOSA-N 1 1 339.439 4.095 50 5 EIBAMO Cc1ccc(-n2c(/C=C/[NH+](C)C)c([N+](=O)[O-])c3ccc(O)cc32)cc1 ZINC000004798013 1024799417 /nfs/dbraw/zinc/79/94/17/1024799417.db2.gz GWJHMQLHNMFLKV-ZHACJKMWSA-N 1 1 337.379 4.085 50 5 EIBAMO Cc1cccc(N2CC[NH+]([C@H](C)c3cccc([N+](=O)[O-])c3)CC2)c1C ZINC000057731284 132201609 /nfs/dbraw/zinc/20/16/09/132201609.db2.gz VUBIZDTZHJRKJE-QGZVFWFLSA-N 1 1 339.439 4.095 50 5 EIBAMO O=[N+]([O-])c1c(F)cccc1NC[C@@H]1CCC[N@@H+](Cc2cccs2)C1 ZINC000084339145 564067858 /nfs/dbraw/zinc/06/78/58/564067858.db2.gz JIWRAYDSCMQLNM-ZDUSSCGKSA-N 1 1 349.431 4.120 50 5 EIBAMO O=[N+]([O-])c1ccc2[nH]cc(C3=CC[N@@H+](Cc4ccccc4)CC3)c2c1 ZINC000088266823 564078735 /nfs/dbraw/zinc/07/87/35/564078735.db2.gz SWMRKCGHFBKBME-UHFFFAOYSA-N 1 1 333.391 4.365 50 5 EIBAMO O=[N+]([O-])c1ccc2c(c1)[C@H]([NH2+]Cc1nc(C3CC3)cs1)CCC2 ZINC000193025150 564116323 /nfs/dbraw/zinc/11/63/23/564116323.db2.gz LSXAUENTVIYWMI-OAHLLOKOSA-N 1 1 329.425 4.096 50 5 EIBAMO C[C@@H]1c2[nH]c3ccccc3c2CC[N@H+]1CCc1ccc([N+](=O)[O-])cc1 ZINC000084718152 564069789 /nfs/dbraw/zinc/06/97/89/564069789.db2.gz SESOAYZPIREFSU-CQSZACIVSA-N 1 1 335.407 4.238 50 5 EIBAMO C[C@@H]1c2[nH]c3ccccc3c2CC[N@@H+]1CCc1ccc([N+](=O)[O-])cc1 ZINC000084718152 564069790 /nfs/dbraw/zinc/06/97/90/564069790.db2.gz SESOAYZPIREFSU-CQSZACIVSA-N 1 1 335.407 4.238 50 5 EIBAMO COc1ccc(C[N@@H+](C2CC2)[C@@H]2CCc3ccccc32)cc1[N+](=O)[O-] ZINC000065951542 215001076 /nfs/dbraw/zinc/00/10/76/215001076.db2.gz MYUBXSRHDQGDJR-GOSISDBHSA-N 1 1 338.407 4.255 50 5 EIBAMO O=[N+]([O-])c1ccc2c(c1)C=C1CCCC[C@]1([NH2+]Cc1ccccc1)O2 ZINC000055443947 214324669 /nfs/dbraw/zinc/32/46/69/214324669.db2.gz UTPFNWORGGINAJ-FQEVSTJZSA-N 1 1 336.391 4.431 50 5 EIBAMO CC1=C(C=N[C@H](C)c2ccccc2)CN(c2ccc([N+](=O)[O-])cc2)[NH2+]1 ZINC000004992087 210352971 /nfs/dbraw/zinc/35/29/71/210352971.db2.gz UBDHNKIQTDJSKD-RFRKOGIWSA-N 1 1 336.395 4.025 50 5 EIBAMO O=[N+]([O-])c1cccc(C[N@@H+]2CCCn3cccc3[C@H]2c2ccccc2)c1 ZINC000036347907 213085541 /nfs/dbraw/zinc/08/55/41/213085541.db2.gz WZQAKUYSLXLQMN-OAQYLSRUSA-N 1 1 347.418 4.392 50 5 EIBAMO O=[N+]([O-])c1cccc(C[N@H+]2CCCn3cccc3[C@H]2c2ccccc2)c1 ZINC000036347907 213085544 /nfs/dbraw/zinc/08/55/44/213085544.db2.gz WZQAKUYSLXLQMN-OAQYLSRUSA-N 1 1 347.418 4.392 50 5 EIBAMO O=[N+]([O-])c1ccccc1C[N@H+]1CCC[C@@H](c2nc3ccccc3o2)C1 ZINC000029826071 564154281 /nfs/dbraw/zinc/15/42/81/564154281.db2.gz IBDKRXAWMLXLFT-OAHLLOKOSA-N 1 1 337.379 4.116 50 5 EIBAMO C[C@H]1c2[nH]c3ccccc3c2CC[N@H+]1CCc1ccc([N+](=O)[O-])cc1 ZINC000084718153 564069810 /nfs/dbraw/zinc/06/98/10/564069810.db2.gz SESOAYZPIREFSU-AWEZNQCLSA-N 1 1 335.407 4.238 50 5 EIBAMO C[C@H]1c2[nH]c3ccccc3c2CC[N@@H+]1CCc1ccc([N+](=O)[O-])cc1 ZINC000084718153 564069811 /nfs/dbraw/zinc/06/98/11/564069811.db2.gz SESOAYZPIREFSU-AWEZNQCLSA-N 1 1 335.407 4.238 50 5 EIBAMO COc1ccc(C[N@@H+](C2CC2)[C@H]2CCc3ccccc32)cc1[N+](=O)[O-] ZINC000071841052 564175843 /nfs/dbraw/zinc/17/58/43/564175843.db2.gz MYUBXSRHDQGDJR-SFHVURJKSA-N 1 1 338.407 4.255 50 5 EIBAMO O=[N+]([O-])c1ccc(CC[N@H+]2CCn3cccc3[C@@H]2c2ccccc2)cc1 ZINC000059402857 214619776 /nfs/dbraw/zinc/61/97/76/214619776.db2.gz CUIWBHOQXDZJJM-NRFANRHFSA-N 1 1 347.418 4.044 50 5 EIBAMO O=[N+]([O-])c1ccc(CC[N@H+]2CCn3cccc3[C@H]2c2ccccc2)cc1 ZINC000059402855 564161193 /nfs/dbraw/zinc/16/11/93/564161193.db2.gz CUIWBHOQXDZJJM-OAQYLSRUSA-N 1 1 347.418 4.044 50 5 EIBAMO C[C@H]1CCCC[N@H+]1Cc1ccc(Nc2ncccc2[N+](=O)[O-])cc1 ZINC000040119607 564168164 /nfs/dbraw/zinc/16/81/64/564168164.db2.gz HRAUREYCDQVQGB-AWEZNQCLSA-N 1 1 326.400 4.108 50 5 EIBAMO Cc1[nH+]ccn1-c1ccc(CNc2ccc([N+](=O)[O-])cc2C)cc1F ZINC000078985178 217163612 /nfs/dbraw/zinc/16/36/12/217163612.db2.gz OYMPCGNETVLKBX-UHFFFAOYSA-N 1 1 340.358 4.149 50 5 EIBAMO O=[N+]([O-])c1ccc(C[N@H+]2CCCn3cccc3[C@@H]2c2ccccc2)cc1 ZINC000036347916 213086656 /nfs/dbraw/zinc/08/66/56/213086656.db2.gz OOWKUSLQDRTJPX-NRFANRHFSA-N 1 1 347.418 4.392 50 5 EIBAMO O=[N+]([O-])c1ccc2c(C3=CC[N@@H+](Cc4ccccc4)CC3)c[nH]c2c1 ZINC000169677489 564098090 /nfs/dbraw/zinc/09/80/90/564098090.db2.gz PUSWMOXURSNMOS-UHFFFAOYSA-N 1 1 333.391 4.365 50 5 EIBAMO C[C@@H](c1cccc([N+](=O)[O-])c1)N1CCC(C[NH+]2CCC(C)CC2)CC1 ZINC000058418545 564159076 /nfs/dbraw/zinc/15/90/76/564159076.db2.gz NSQHVPAOOHZCSN-KRWDZBQOSA-N 1 1 345.487 4.100 50 5 EIBAMO O=[N+]([O-])c1ccccc1-c1ccc(C[N@H+]2CCc3ccccc3C2)o1 ZINC000023280508 212366813 /nfs/dbraw/zinc/36/68/13/212366813.db2.gz FCUPAQJSHGQWNM-UHFFFAOYSA-N 1 1 334.375 4.413 50 5 EIBAMO O=[N+]([O-])c1ccccc1NC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1 ZINC000012359763 211355847 /nfs/dbraw/zinc/35/58/47/211355847.db2.gz BAMBRAKLPMTTIS-AYHJJNSGSA-N 1 1 337.423 4.202 50 5 EIBAMO Cc1cc(C[N@H+]2CCC[C@H]2CC(=O)c2ccccc2)ccc1[N+](=O)[O-] ZINC000096011454 564144689 /nfs/dbraw/zinc/14/46/89/564144689.db2.gz QKXOUNVALISEQQ-SFHVURJKSA-N 1 1 338.407 4.141 50 5 EIBAMO CC1CCC([N@@H+](Cc2cc([N+](=O)[O-])cc3c2OCOC3)C2CC2)CC1 ZINC000052104029 214118124 /nfs/dbraw/zinc/11/81/24/214118124.db2.gz YQYVJIDSHQLSIY-UHFFFAOYSA-N 1 1 346.427 4.004 50 5 EIBAMO C[C@@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1cc(F)cc2cccnc21 ZINC000040086043 213259364 /nfs/dbraw/zinc/25/93/64/213259364.db2.gz GNGWFIQXJXLCNL-ZDUSSCGKSA-N 1 1 339.370 4.475 50 5 EIBAMO C[C@H](c1cccc([N+](=O)[O-])c1)[N@@H+](C)Cc1cc(F)cc2cccnc21 ZINC000040086044 213258784 /nfs/dbraw/zinc/25/87/84/213258784.db2.gz GNGWFIQXJXLCNL-CYBMUJFWSA-N 1 1 339.370 4.475 50 5 EIBAMO C[C@@H]1CCCC[N@H+]1CCCCNc1ccc([N+](=O)[O-])c2cccnc12 ZINC000071811037 564175612 /nfs/dbraw/zinc/17/56/12/564175612.db2.gz QSEVNZYPMDTJOJ-OAHLLOKOSA-N 1 1 342.443 4.210 50 5 EIBAMO