smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+](Cc1cccnc1)C[C@H]1CC[NH+](CCn2cc([N+](=O)[O-])cn2)C1 ZINC000195274486 443003182 /nfs/dbraw/zinc/00/31/82/443003182.db2.gz FGWZJIIMAJNPHP-MRXNPFEDSA-N 2 2 344.419 1.640 10 5 EDBELP C[N@H+](Cc1cccnc1)C[C@H]1CC[NH+](CCn2cc([N+](=O)[O-])cn2)C1 ZINC000195274486 443003187 /nfs/dbraw/zinc/00/31/87/443003187.db2.gz FGWZJIIMAJNPHP-MRXNPFEDSA-N 2 2 344.419 1.640 10 5 EDBELP C[NH+](Cc1cccnc1)C[C@H]1CC[N@H+](CCn2cc([N+](=O)[O-])cn2)C1 ZINC000195274486 443003190 /nfs/dbraw/zinc/00/31/90/443003190.db2.gz FGWZJIIMAJNPHP-MRXNPFEDSA-N 2 2 344.419 1.640 10 5 EDBELP C[NH+](Cc1cccnc1)C[C@H]1CC[N@@H+](CCn2cc([N+](=O)[O-])cn2)C1 ZINC000195274486 443003193 /nfs/dbraw/zinc/00/31/93/443003193.db2.gz FGWZJIIMAJNPHP-MRXNPFEDSA-N 2 2 344.419 1.640 10 5 EDBELP Cc1[nH+]ccn1C[C@@H]1CCC[N@@H+]1CCn1cc([N+](=O)[O-])ccc1=O ZINC000132455348 534779938 /nfs/dbraw/zinc/77/99/38/534779938.db2.gz NQRLEDBYHWLQRB-AWEZNQCLSA-N 2 2 331.376 1.426 10 5 EDBELP Cc1[nH+]ccn1C[C@@H]1CCC[N@H+]1CCn1cc([N+](=O)[O-])ccc1=O ZINC000132455348 534779943 /nfs/dbraw/zinc/77/99/43/534779943.db2.gz NQRLEDBYHWLQRB-AWEZNQCLSA-N 2 2 331.376 1.426 10 5 EDBELP CC1(C)CN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)CC[C@@H]1[NH3+] ZINC000262159515 535347143 /nfs/dbraw/zinc/34/71/43/535347143.db2.gz XWUMEEICFYIOES-HNNXBMFYSA-N 2 2 343.387 1.980 10 5 EDBELP CC1(C)C[N@@H+]([C@@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)CC[C@H]1[NH3+] ZINC000261787776 139225935 /nfs/dbraw/zinc/22/59/35/139225935.db2.gz URYFSMAYVRGEAY-HUUCEWRRSA-N 2 2 332.404 1.759 10 5 EDBELP CC1(C)C[N@H+]([C@@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)CC[C@H]1[NH3+] ZINC000261787776 139225936 /nfs/dbraw/zinc/22/59/36/139225936.db2.gz URYFSMAYVRGEAY-HUUCEWRRSA-N 2 2 332.404 1.759 10 5 EDBELP C[N@H+](CCO)Cc1c(-c2ccc([N+](=O)[O-])cc2)[nH+]c2ccc(N)cn21 ZINC000036275968 213080250 /nfs/dbraw/zinc/08/02/50/213080250.db2.gz DGWRTLIEKOVLAZ-UHFFFAOYSA-N 2 2 341.371 1.916 10 5 EDBELP C[N@@H+](CCO)Cc1c(-c2ccc([N+](=O)[O-])cc2)[nH+]c2ccc(N)cn21 ZINC000036275968 213080254 /nfs/dbraw/zinc/08/02/54/213080254.db2.gz DGWRTLIEKOVLAZ-UHFFFAOYSA-N 2 2 341.371 1.916 10 5 EDBELP CC1(C)C[N@@H+]([C@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)CC[C@@H]1[NH3+] ZINC000261787770 139226073 /nfs/dbraw/zinc/22/60/73/139226073.db2.gz URYFSMAYVRGEAY-GJZGRUSLSA-N 2 2 332.404 1.759 10 5 EDBELP CC1(C)C[N@H+]([C@H]2CCN(c3cccc([N+](=O)[O-])c3)C2=O)CC[C@@H]1[NH3+] ZINC000261787770 139226074 /nfs/dbraw/zinc/22/60/74/139226074.db2.gz URYFSMAYVRGEAY-GJZGRUSLSA-N 2 2 332.404 1.759 10 5 EDBELP O=C(NC1C[C@H]2CC[C@@H](C1)[NH2+]2)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1 ZINC000237969306 139065372 /nfs/dbraw/zinc/06/53/72/139065372.db2.gz XVRHQUWCLGMMEG-PBWFPOADSA-N 2 2 341.371 1.793 10 5 EDBELP CCc1[nH+]ccn1[C@H]1CCC[N@H+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000174785635 529761273 /nfs/dbraw/zinc/76/12/73/529761273.db2.gz HTZNYQUJYXWORB-ZFWWWQNUSA-N 2 2 348.407 1.248 10 5 EDBELP CCc1[nH+]ccn1[C@H]1CCC[N@@H+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)C1 ZINC000174785635 529761274 /nfs/dbraw/zinc/76/12/74/529761274.db2.gz HTZNYQUJYXWORB-ZFWWWQNUSA-N 2 2 348.407 1.248 10 5 EDBELP C[N@H+](CCO)Cc1c(-c2cccc([N+](=O)[O-])c2)[nH+]c2ccc(N)cn21 ZINC000036275970 202319937 /nfs/dbraw/zinc/31/99/37/202319937.db2.gz CLFSYQQWAWPAKZ-UHFFFAOYSA-N 2 2 341.371 1.916 10 5 EDBELP C[N@@H+](CCO)Cc1c(-c2cccc([N+](=O)[O-])c2)[nH+]c2ccc(N)cn21 ZINC000036275970 202319940 /nfs/dbraw/zinc/31/99/40/202319940.db2.gz CLFSYQQWAWPAKZ-UHFFFAOYSA-N 2 2 341.371 1.916 10 5 EDBELP C[N@@H+](Cc1cccnc1)C[C@H]1CC[NH+](CCn2ccc([N+](=O)[O-])n2)C1 ZINC000195296608 139012977 /nfs/dbraw/zinc/01/29/77/139012977.db2.gz BOKXCWMRSYSEGW-MRXNPFEDSA-N 2 2 344.419 1.640 10 5 EDBELP C[N@H+](Cc1cccnc1)C[C@H]1CC[NH+](CCn2ccc([N+](=O)[O-])n2)C1 ZINC000195296608 139012978 /nfs/dbraw/zinc/01/29/78/139012978.db2.gz BOKXCWMRSYSEGW-MRXNPFEDSA-N 2 2 344.419 1.640 10 5 EDBELP C[NH+](Cc1cccnc1)C[C@H]1CC[N@H+](CCn2ccc([N+](=O)[O-])n2)C1 ZINC000195296608 139012979 /nfs/dbraw/zinc/01/29/79/139012979.db2.gz BOKXCWMRSYSEGW-MRXNPFEDSA-N 2 2 344.419 1.640 10 5 EDBELP C[NH+](Cc1cccnc1)C[C@H]1CC[N@@H+](CCn2ccc([N+](=O)[O-])n2)C1 ZINC000195296608 139012980 /nfs/dbraw/zinc/01/29/80/139012980.db2.gz BOKXCWMRSYSEGW-MRXNPFEDSA-N 2 2 344.419 1.640 10 5 EDBELP C[NH+](C)[C@H]1CCN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)C1 ZINC000170866133 442279560 /nfs/dbraw/zinc/27/95/60/442279560.db2.gz WRIDTRLXPOMPDX-ZDUSSCGKSA-N 2 2 329.360 1.557 10 5 EDBELP Cc1[nH+]ccn1C[C@H]1CCC[N@@H+]1CCn1cc([N+](=O)[O-])ccc1=O ZINC000132455528 223332164 /nfs/dbraw/zinc/33/21/64/223332164.db2.gz NQRLEDBYHWLQRB-CQSZACIVSA-N 2 2 331.376 1.426 10 5 EDBELP Cc1[nH+]ccn1C[C@H]1CCC[N@H+]1CCn1cc([N+](=O)[O-])ccc1=O ZINC000132455528 223332167 /nfs/dbraw/zinc/33/21/67/223332167.db2.gz NQRLEDBYHWLQRB-CQSZACIVSA-N 2 2 331.376 1.426 10 5 EDBELP C[N@H+](CCn1ccc([N+](=O)[O-])n1)C1CC[NH+](CCn2cccn2)CC1 ZINC000176232940 442196585 /nfs/dbraw/zinc/19/65/85/442196585.db2.gz QQPUDNQMIPJINU-UHFFFAOYSA-N 2 2 347.423 1.084 10 5 EDBELP C[N@@H+](CCn1ccc([N+](=O)[O-])n1)C1CC[NH+](CCn2cccn2)CC1 ZINC000176232940 442196587 /nfs/dbraw/zinc/19/65/87/442196587.db2.gz QQPUDNQMIPJINU-UHFFFAOYSA-N 2 2 347.423 1.084 10 5 EDBELP C[N@@H+](Cc1cccnc1)C[C@@H]1CC[NH+](CCn2ccc([N+](=O)[O-])n2)C1 ZINC000195296596 139012899 /nfs/dbraw/zinc/01/28/99/139012899.db2.gz BOKXCWMRSYSEGW-INIZCTEOSA-N 2 2 344.419 1.640 10 5 EDBELP C[N@H+](Cc1cccnc1)C[C@@H]1CC[NH+](CCn2ccc([N+](=O)[O-])n2)C1 ZINC000195296596 139012900 /nfs/dbraw/zinc/01/29/00/139012900.db2.gz BOKXCWMRSYSEGW-INIZCTEOSA-N 2 2 344.419 1.640 10 5 EDBELP C[NH+](Cc1cccnc1)C[C@@H]1CC[N@H+](CCn2ccc([N+](=O)[O-])n2)C1 ZINC000195296596 139012901 /nfs/dbraw/zinc/01/29/01/139012901.db2.gz BOKXCWMRSYSEGW-INIZCTEOSA-N 2 2 344.419 1.640 10 5 EDBELP C[NH+](Cc1cccnc1)C[C@@H]1CC[N@@H+](CCn2ccc([N+](=O)[O-])n2)C1 ZINC000195296596 139012902 /nfs/dbraw/zinc/01/29/02/139012902.db2.gz BOKXCWMRSYSEGW-INIZCTEOSA-N 2 2 344.419 1.640 10 5 EDBELP C[N@@H+](Cc1cccnc1)C[C@@H]1CC[NH+](CCn2cc([N+](=O)[O-])cn2)C1 ZINC000195274471 443003250 /nfs/dbraw/zinc/00/32/50/443003250.db2.gz FGWZJIIMAJNPHP-INIZCTEOSA-N 2 2 344.419 1.640 10 5 EDBELP C[N@H+](Cc1cccnc1)C[C@@H]1CC[NH+](CCn2cc([N+](=O)[O-])cn2)C1 ZINC000195274471 443003253 /nfs/dbraw/zinc/00/32/53/443003253.db2.gz FGWZJIIMAJNPHP-INIZCTEOSA-N 2 2 344.419 1.640 10 5 EDBELP C[NH+](Cc1cccnc1)C[C@@H]1CC[N@H+](CCn2cc([N+](=O)[O-])cn2)C1 ZINC000195274471 443003258 /nfs/dbraw/zinc/00/32/58/443003258.db2.gz FGWZJIIMAJNPHP-INIZCTEOSA-N 2 2 344.419 1.640 10 5 EDBELP C[NH+](Cc1cccnc1)C[C@@H]1CC[N@@H+](CCn2cc([N+](=O)[O-])cn2)C1 ZINC000195274471 443003262 /nfs/dbraw/zinc/00/32/62/443003262.db2.gz FGWZJIIMAJNPHP-INIZCTEOSA-N 2 2 344.419 1.640 10 5 EDBELP C[N@H+](CC(=O)N1CC[NH2+]CC1)Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000262390106 139275582 /nfs/dbraw/zinc/27/55/82/139275582.db2.gz ZPNJCWBKKABAOQ-UHFFFAOYSA-N 2 2 326.784 1.112 10 5 EDBELP C[N@@H+](CC(=O)N1CC[NH2+]CC1)Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000262390106 139275583 /nfs/dbraw/zinc/27/55/83/139275583.db2.gz ZPNJCWBKKABAOQ-UHFFFAOYSA-N 2 2 326.784 1.112 10 5 EDBELP Cc1c(Br)c(NN2CC[NH+](C)CC2)[nH+]cc1[N+](=O)[O-] ZINC000165798508 533707213 /nfs/dbraw/zinc/70/72/13/533707213.db2.gz YCHXSTTUSDQVPM-UHFFFAOYSA-N 2 2 330.186 1.635 10 5 EDBELP C[N@@H+]1CCN(c2ccc(Br)cc2[N+](=O)[O-])[C@@H](C[NH3+])C1 ZINC000226622997 443122093 /nfs/dbraw/zinc/12/20/93/443122093.db2.gz WEOCZADETPLTDU-JTQLQIEISA-N 2 2 329.198 1.436 10 5 EDBELP C[N@H+]1CCN(c2ccc(Br)cc2[N+](=O)[O-])[C@@H](C[NH3+])C1 ZINC000226622997 443122095 /nfs/dbraw/zinc/12/20/95/443122095.db2.gz WEOCZADETPLTDU-JTQLQIEISA-N 2 2 329.198 1.436 10 5 EDBELP CCc1[nH+]ccn1[C@H]1CCC[N@H+](CCn2cc([N+](=O)[O-])ccc2=O)C1 ZINC000131872422 442382003 /nfs/dbraw/zinc/38/20/03/442382003.db2.gz JLWHMBHOAIOVCL-AWEZNQCLSA-N 2 2 345.403 1.853 10 5 EDBELP CCc1[nH+]ccn1[C@H]1CCC[N@@H+](CCn2cc([N+](=O)[O-])ccc2=O)C1 ZINC000131872422 442382004 /nfs/dbraw/zinc/38/20/04/442382004.db2.gz JLWHMBHOAIOVCL-AWEZNQCLSA-N 2 2 345.403 1.853 10 5 EDBELP O=c1ccc([N+](=O)[O-])cn1CC[N@@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000090550067 441633156 /nfs/dbraw/zinc/63/31/56/441633156.db2.gz OZNCJITYDTYGPR-AWEZNQCLSA-N 2 2 343.387 1.586 10 5 EDBELP O=c1ccc([N+](=O)[O-])cn1CC[N@H+]1CC[C@@H](CNc2cccc[nH+]2)C1 ZINC000090550067 441633159 /nfs/dbraw/zinc/63/31/59/441633159.db2.gz OZNCJITYDTYGPR-AWEZNQCLSA-N 2 2 343.387 1.586 10 5 EDBELP C[N@@H+]1CCN(c2ccc(Br)cc2[N+](=O)[O-])[C@H](C[NH3+])C1 ZINC000121970398 441822071 /nfs/dbraw/zinc/82/20/71/441822071.db2.gz WEOCZADETPLTDU-SNVBAGLBSA-N 2 2 329.198 1.436 10 5 EDBELP C[N@H+]1CCN(c2ccc(Br)cc2[N+](=O)[O-])[C@H](C[NH3+])C1 ZINC000121970398 441822073 /nfs/dbraw/zinc/82/20/73/441822073.db2.gz WEOCZADETPLTDU-SNVBAGLBSA-N 2 2 329.198 1.436 10 5 EDBELP C[N@H+](CCn1cc([N+](=O)[O-])cn1)C1CC[NH+](CCn2cccn2)CC1 ZINC000174849804 207065274 /nfs/dbraw/zinc/06/52/74/207065274.db2.gz NOOKTIQVZBCNBW-UHFFFAOYSA-N 2 2 347.423 1.084 10 5 EDBELP C[N@@H+](CCn1cc([N+](=O)[O-])cn1)C1CC[NH+](CCn2cccn2)CC1 ZINC000174849804 207065279 /nfs/dbraw/zinc/06/52/79/207065279.db2.gz NOOKTIQVZBCNBW-UHFFFAOYSA-N 2 2 347.423 1.084 10 5 EDBELP C[NH+](C)[C@@H]1CCN(C(=O)c2ccc(-n3cc[nH+]c3)c([N+](=O)[O-])c2)C1 ZINC000170866131 442278960 /nfs/dbraw/zinc/27/89/60/442278960.db2.gz WRIDTRLXPOMPDX-CYBMUJFWSA-N 2 2 329.360 1.557 10 5 EDBELP