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-])c1cccc(/C=[NH+]/[C@H]2[C@@H]3CCC[C@H]2CC2=C3CCCC2)c1 ZINC000000500163 563618488 /nfs/dbraw/zinc/61/84/88/563618488.db2.gz PLBLXJMHUYUZIW-FWISXMLOSA-N 1 2 324.424 5.073 40 30 DKEBLO CCCCCCCCCCCC/[NH+]=C/c1cc(Cl)ccc1O ZINC000001677109 519986438 /nfs/dbraw/zinc/98/64/38/519986438.db2.gz NQIIYWDFCPFKQV-LTGZKZEYSA-N 1 2 323.908 6.385 40 30 DKEBLO CCCCCCCCCCCCn1c(C)[nH+]c2ccccc21 ZINC000001700312 520015171 /nfs/dbraw/zinc/01/51/71/520015171.db2.gz QNJSLGVACNYYIX-UHFFFAOYSA-N 1 2 300.490 6.266 40 30 DKEBLO CC1(C)C(=NC2CCCCC2)C(C)(C)C1=[NH+]C1CCCCC1 ZINC000001718066 563293345 /nfs/dbraw/zinc/29/33/45/563293345.db2.gz HNLKPFJQXCHRAT-UHFFFAOYSA-N 1 2 302.506 5.600 40 30 DKEBLO O=[N+]([O-])c1cccc(/C=[NH+]/[C@@H]2[C@@H]3CCC[C@H]2CC2=C3CCCC2)c1 ZINC000004836981 181160188 /nfs/dbraw/zinc/16/01/88/181160188.db2.gz PLBLXJMHUYUZIW-DRJNORDJSA-N 1 2 324.424 5.073 40 30 DKEBLO Clc1ccc(NC=CC=CC=[NH+]c2ccc(Cl)cc2)cc1 ZINC000005368717 181235336 /nfs/dbraw/zinc/23/53/36/181235336.db2.gz WTWFKWTUCHNTRE-QPHZRRGLSA-N 1 2 317.219 5.878 40 30 DKEBLO CC(=NNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(C)c(C)c1 ZINC000005571038 181258327 /nfs/dbraw/zinc/25/83/27/181258327.db2.gz ZBWUNOGXFMSPPQ-HYARGMPZSA-N 1 2 323.827 5.341 40 30 DKEBLO C(=C/c1ccccc1)\C=[NH+]\c1ccc2oc(-c3ccccc3)nc2c1 ZINC000005600226 181262262 /nfs/dbraw/zinc/26/22/62/181262262.db2.gz IMVWCLZUTNURIR-ZREQCHBWSA-N 1 2 324.383 5.911 40 30 DKEBLO Clc1ccccc1NC(=[NH+]C1CCCCC1)c1ccccc1 ZINC000016780788 182060838 /nfs/dbraw/zinc/06/08/38/182060838.db2.gz IBYCJOPLLAZNRG-UHFFFAOYSA-N 1 2 312.844 5.341 40 30 DKEBLO Cc1cccc(C)c1/[NH+]=C(/c1ccccc1)N(O)c1ccccc1 ZINC000016954565 182065845 /nfs/dbraw/zinc/06/58/45/182065845.db2.gz QOQQSIAKQXIKJO-DQRAZIAOSA-N 1 2 316.404 5.278 40 30 DKEBLO CC(=NNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(C)c(C)c1 ZINC000034869038 518452820 /nfs/dbraw/zinc/45/28/20/518452820.db2.gz ZBWUNOGXFMSPPQ-HMAPJEAMSA-N 1 2 323.827 5.341 40 30 DKEBLO CCCCCCCCCCCCCc1[nH]c2ccccc2[nH+]1 ZINC000043439825 563420944 /nfs/dbraw/zinc/42/09/44/563420944.db2.gz OZRZZNNKEBHRGQ-UHFFFAOYSA-N 1 2 300.490 6.416 40 30 DKEBLO CCCCCCCCNc1cc2c3c(c1)CCC[NH+]3CCC2 ZINC000095739821 563530892 /nfs/dbraw/zinc/53/08/92/563530892.db2.gz WVSBJBPTXCOGKJ-UHFFFAOYSA-N 1 2 300.490 5.158 40 30 DKEBLO CCCCCCCC[NH2+]c1cc2c3c(c1)CCCN3CCC2 ZINC000095739821 563530888 /nfs/dbraw/zinc/53/08/88/563530888.db2.gz WVSBJBPTXCOGKJ-UHFFFAOYSA-N 1 2 300.490 5.158 40 30 DKEBLO Clc1ccc(NC=CC=CC=[NH+]c2ccc(Cl)cc2)cc1 ZINC000100387992 563550178 /nfs/dbraw/zinc/55/01/78/563550178.db2.gz WTWFKWTUCHNTRE-APKBAPGDSA-N 1 2 317.219 5.878 40 30 DKEBLO Clc1ccc(/C=N\c2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000100399229 563410325 /nfs/dbraw/zinc/41/03/25/563410325.db2.gz MXDRBVRUMYLRJQ-XKZIYDEJSA-N 1 2 316.791 5.792 40 30 DKEBLO CCCCCCCCCCc1[nH+]c2ccccc2n1CCC ZINC000101433864 563557479 /nfs/dbraw/zinc/55/74/79/563557479.db2.gz CYCRLZPFKJTYCK-UHFFFAOYSA-N 1 2 300.490 6.130 40 30 DKEBLO CCCCCCCCCCc1[nH+]c2ccccc2n1CC(C)C ZINC000101433875 563557498 /nfs/dbraw/zinc/55/74/98/563557498.db2.gz DCGUUTQQCLODFE-UHFFFAOYSA-N 1 2 314.517 6.376 40 30 DKEBLO COc1ccc(/C=N/c2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000101670306 563851139 /nfs/dbraw/zinc/85/11/39/563851139.db2.gz QTJODCOJYSKGHP-HYARGMPZSA-N 1 2 312.372 5.147 40 30 DKEBLO Cc1cccc(C)c1/[NH+]=C(\c1ccccc1)N(O)c1ccccc1 ZINC000104130108 563562472 /nfs/dbraw/zinc/56/24/72/563562472.db2.gz QOQQSIAKQXIKJO-QURGRASLSA-N 1 2 316.404 5.278 40 30 DKEBLO Clc1ccc(NC=CC=CC=[NH+]c2ccc(Cl)cc2)cc1 ZINC000104185957 257232625 /nfs/dbraw/zinc/23/26/25/257232625.db2.gz WTWFKWTUCHNTRE-AHDIFAEQSA-N 1 2 317.219 5.878 40 30 DKEBLO Clc1ccc(NC=CC=CC=[NH+]c2ccc(Cl)cc2)cc1 ZINC000104185959 257232604 /nfs/dbraw/zinc/23/26/04/257232604.db2.gz WTWFKWTUCHNTRE-WZQUBXSPSA-N 1 2 317.219 5.878 40 30 DKEBLO CCCCCCCCCCOC(=[NH2+])c1ccc(O)c(OCC)c1 ZINC000104324781 563564288 /nfs/dbraw/zinc/56/42/88/563564288.db2.gz YNBNMMSQSDOLLN-UHFFFAOYSA-N 1 2 321.461 5.274 40 30 DKEBLO C/C(=[NH+]\c1ccc(C23CC4CC(CC(C4)C2)C3)cc1)C(C)(C)C ZINC000108261531 563924698 /nfs/dbraw/zinc/92/46/98/563924698.db2.gz CXAQXYGJICEJGQ-HZHRSRAPSA-N 1 2 309.497 6.293 40 30 DKEBLO CCc1ccc(-n2c(C)cc(/C=[NH+]/Cc3ccccc3)c2C)cc1 ZINC000408755685 257226615 /nfs/dbraw/zinc/22/66/15/257226615.db2.gz LQNSBAYEWVPTIL-XQNSMLJCSA-N 1 2 316.448 5.276 40 30 DKEBLO Cc1cc(/C=[NH+]\C2CCCCC2)c(C)n1-c1cccc(Cl)c1 ZINC000408761261 257226471 /nfs/dbraw/zinc/22/64/71/257226471.db2.gz DLCPCZYRZKROGU-BKUYFWCQSA-N 1 2 314.860 5.499 40 30 DKEBLO Cc1cc(/C=[NH+]/Cc2ccccc2)c(C)n1-c1cccc(C)c1 ZINC000408764066 257226560 /nfs/dbraw/zinc/22/65/60/257226560.db2.gz VWWIFUBSSYNNLX-PXLXIMEGSA-N 1 2 302.421 5.022 40 30 DKEBLO Cc1cc(/C=[NH+]/Cc2ccccc2)c(C)n1-c1cccc(Cl)c1 ZINC000408764896 257226973 /nfs/dbraw/zinc/22/69/73/257226973.db2.gz UDCCOGPXKQYVLE-HYARGMPZSA-N 1 2 322.839 5.367 40 30 DKEBLO Cc1cc(/C=[NH+]\C2CCCCC2)c(C)n1-c1ccc(Cl)cc1 ZINC000408782673 257226432 /nfs/dbraw/zinc/22/64/32/257226432.db2.gz YEUYMFMCPRDZQK-BKUYFWCQSA-N 1 2 314.860 5.499 40 30 DKEBLO Cc1cc(/C=[NH+]/Cc2ccccc2)c(C)n1-c1ccc(Cl)cc1 ZINC000408785926 257226653 /nfs/dbraw/zinc/22/66/53/257226653.db2.gz JXLZFMGNSUCJJC-HYARGMPZSA-N 1 2 322.839 5.367 40 30 DKEBLO CCc1ccccc1-n1c(C)cc(/C=[NH+]/Cc2ccccc2)c1C ZINC000408964281 257225365 /nfs/dbraw/zinc/22/53/65/257225365.db2.gz CRABENSIQQEYQG-XQNSMLJCSA-N 1 2 316.448 5.276 40 30 DKEBLO CCOc1ccc(-n2c(C)cc(/C=[NH+]\C3CCCCC3)c2C)cc1 ZINC000409187244 257221026 /nfs/dbraw/zinc/22/10/26/257221026.db2.gz NWYZXHOLQSPQJR-JCMHNJIXSA-N 1 2 324.468 5.244 40 30 DKEBLO