smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(Cn1cc([N+](=O)[O-])cn1)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262316376 230226456 /nfs/dbraw/zinc/22/64/56/230226456.db2.gz QXHJDBDTQFAWNG-VXNVDRBHSA-N 1 0 269.261 -1.512 10 5 CABERO O=C1N[C@@H]2CS(=O)(=O)C[C@H]2[N+]1(CCO)CCO ZINC000059568382 374145781 /nfs/dbraw/zinc/14/57/81/374145781.db2.gz FHHNKVRSTBNIHJ-HTQZYQBOSA-O 1 0 265.311 -2.119 10 5 CABERO O=C(CCn1cc([N+](=O)[O-])cn1)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262310234 230225382 /nfs/dbraw/zinc/22/53/82/230225382.db2.gz QIKXZOUWEKRQCZ-SCZZXKLOSA-N 1 0 283.288 -1.122 10 5 CABERO O=C(Cn1cc([N+](=O)[O-])cn1)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262316375 230226408 /nfs/dbraw/zinc/22/64/08/230226408.db2.gz QXHJDBDTQFAWNG-IONNQARKSA-N 1 0 269.261 -1.512 10 5 CABERO O=C(Cn1cc([N+](=O)[O-])ccc1=O)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262333265 230226942 /nfs/dbraw/zinc/22/69/42/230226942.db2.gz SKYZGHQWDXAVEN-PSASIEDQSA-N 1 0 296.283 -1.547 10 5 CABERO O=C(Cn1ccc([N+](=O)[O-])n1)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262386694 230228953 /nfs/dbraw/zinc/22/89/53/230228953.db2.gz XMDSLQMGAKNHNQ-SFYZADRCSA-N 1 0 269.261 -1.512 10 5 CABERO O=C(Cn1cc([N+](=O)[O-])cn1)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262316373 230226048 /nfs/dbraw/zinc/22/60/48/230226048.db2.gz QXHJDBDTQFAWNG-CBAPKCEASA-N 1 0 269.261 -1.512 10 5 CABERO O=C(Cn1cc([N+](=O)[O-])cn1)N1CCO[C@@H]2C[NH2+]C[C@@H]21 ZINC000572355888 373269767 /nfs/dbraw/zinc/26/97/67/373269767.db2.gz HWKBWYOJFDINRE-VHSXEESVSA-N 1 0 281.272 -1.010 10 5 CABERO O=C1N[C@H]2CS(=O)(=O)C[C@H]2[N+]1(CCO)CCO ZINC000059568383 374145883 /nfs/dbraw/zinc/14/58/83/374145883.db2.gz FHHNKVRSTBNIHJ-JGVFFNPUSA-O 1 0 265.311 -2.119 10 5 CABERO O=S1(=O)C[C@H]2[C@@H](C1)NC(=S)[N+]2(CCO)CCO ZINC000059568388 374146109 /nfs/dbraw/zinc/14/61/09/374146109.db2.gz FLZDHQQYEGHHGA-SFYZADRCSA-O 1 0 281.379 -1.747 10 5 CABERO O=S1(=O)C[C@@H]2NC(=S)[N+](CCO)(CCO)[C@H]2C1 ZINC000059568389 374146711 /nfs/dbraw/zinc/14/67/11/374146711.db2.gz FLZDHQQYEGHHGA-YUMQZZPRSA-O 1 0 281.379 -1.747 10 5 CABERO O=S1(=O)C[C@H]2NC(=S)[N+](CCO)(CCO)[C@@H]2C1 ZINC000059568386 374147123 /nfs/dbraw/zinc/14/71/23/374147123.db2.gz FLZDHQQYEGHHGA-HTQZYQBOSA-O 1 0 281.379 -1.747 10 5 CABERO NC(=O)CC[NH2+]C[C@H](O)Cn1cc([N+](=O)[O-])cn1 ZINC000037891674 184543461 /nfs/dbraw/zinc/54/34/61/184543461.db2.gz JUROWDNYQXQQSK-QMMMGPOBSA-N 1 0 257.250 -1.383 10 5 CABERO O=C(Cn1cc([N+](=O)[O-])cn1)N1CCO[C@H]2C[NH2+]C[C@H]21 ZINC000367190960 227325337 /nfs/dbraw/zinc/32/53/37/227325337.db2.gz HWKBWYOJFDINRE-ZJUUUORDSA-N 1 0 281.272 -1.010 10 5 CABERO O=C(CCn1cc([N+](=O)[O-])cn1)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262310238 230225290 /nfs/dbraw/zinc/22/52/90/230225290.db2.gz QIKXZOUWEKRQCZ-WCBMZHEXSA-N 1 0 283.288 -1.122 10 5 CABERO O=C(Cn1cc([N+](=O)[O-])ccc1=O)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262333270 230229070 /nfs/dbraw/zinc/22/90/70/230229070.db2.gz SKYZGHQWDXAVEN-WPRPVWTQSA-N 1 0 296.283 -1.547 10 5 CABERO O=C(Cn1cc([N+](=O)[O-])cn1)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262316370 230225987 /nfs/dbraw/zinc/22/59/87/230225987.db2.gz QXHJDBDTQFAWNG-APPZFPTMSA-N 1 0 269.261 -1.512 10 5 CABERO O=C(Cn1cc([N+](=O)[O-])ccc1=O)NC[C@H]1C[NH2+]C[C@@H]1O ZINC000262333267 230228679 /nfs/dbraw/zinc/22/86/79/230228679.db2.gz SKYZGHQWDXAVEN-SCZZXKLOSA-N 1 0 296.283 -1.547 10 5 CABERO O=C(Cn1ccc([N+](=O)[O-])n1)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262386692 230229231 /nfs/dbraw/zinc/22/92/31/230229231.db2.gz XMDSLQMGAKNHNQ-JGVFFNPUSA-N 1 0 269.261 -1.512 10 5 CABERO O=S1(=O)C[C@@H]2NC(=S)[N+](CCO)(CCO)[C@@H]2C1 ZINC000059568387 374146468 /nfs/dbraw/zinc/14/64/68/374146468.db2.gz FLZDHQQYEGHHGA-JGVFFNPUSA-O 1 0 281.379 -1.747 10 5 CABERO O=C1N[C@H]2CS(=O)(=O)C[C@@H]2[N+]1(CCO)CCO ZINC000059568385 374146553 /nfs/dbraw/zinc/14/65/53/374146553.db2.gz FHHNKVRSTBNIHJ-YUMQZZPRSA-O 1 0 265.311 -2.119 10 5 CABERO O=C1N[C@@H]2CS(=O)(=O)C[C@@H]2[N+]1(CCO)CCO ZINC000059568384 374146563 /nfs/dbraw/zinc/14/65/63/374146563.db2.gz FHHNKVRSTBNIHJ-SFYZADRCSA-O 1 0 265.311 -2.119 10 5 CABERO O=C(CCn1cc([N+](=O)[O-])cn1)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262310242 230226824 /nfs/dbraw/zinc/22/68/24/230226824.db2.gz QIKXZOUWEKRQCZ-WPRPVWTQSA-N 1 0 283.288 -1.122 10 5 CABERO O=C(Cn1cc([N+](=O)[O-])ccc1=O)NC[C@@H]1C[NH2+]C[C@H]1O ZINC000262333268 230229807 /nfs/dbraw/zinc/22/98/07/230229807.db2.gz SKYZGHQWDXAVEN-WCBMZHEXSA-N 1 0 296.283 -1.547 10 5 CABERO O=C(Cn1ccc([N+](=O)[O-])n1)N1CCO[C@@H]2C[NH2+]C[C@@H]21 ZINC000567673747 334750245 /nfs/dbraw/zinc/75/02/45/334750245.db2.gz GEXMJUKTPQLPSS-DTWKUNHWSA-N 1 0 281.272 -1.010 10 5 CABERO O=C(Cn1ccc([N+](=O)[O-])n1)NC[C@@H]1C[NH2+]C[C@@H]1O ZINC000262386697 230228495 /nfs/dbraw/zinc/22/84/95/230228495.db2.gz XMDSLQMGAKNHNQ-YUMQZZPRSA-N 1 0 269.261 -1.512 10 5 CABERO O=C(Cn1ccc([N+](=O)[O-])n1)N1CCO[C@H]2C[NH2+]C[C@H]21 ZINC000367190703 227317668 /nfs/dbraw/zinc/31/76/68/227317668.db2.gz GEXMJUKTPQLPSS-BDAKNGLRSA-N 1 0 281.272 -1.010 10 5 CABERO O=C(CCn1cc([N+](=O)[O-])cn1)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262309014 230226394 /nfs/dbraw/zinc/22/63/94/230226394.db2.gz QIKXZOUWEKRQCZ-PSASIEDQSA-N 1 0 283.288 -1.122 10 5 CABERO O=C(Cn1ccc([N+](=O)[O-])n1)NC[C@H]1C[NH2+]C[C@H]1O ZINC000262386688 230228947 /nfs/dbraw/zinc/22/89/47/230228947.db2.gz XMDSLQMGAKNHNQ-HTQZYQBOSA-N 1 0 269.261 -1.512 10 5 CABERO CCn1cc([N+](=O)[O-])c(=O)n(C[C@H](O)C[NH2+]C)c1=O ZINC000104299310 517879918 /nfs/dbraw/zinc/87/99/18/517879918.db2.gz XKZNTHRPRLZHEC-SSDOTTSWSA-N 1 0 272.261 -1.482 10 5 CABERO