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(C(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])c[n-]c2=O)CC1)N1CCOCC1 ZINC000010206595 1075630507 /nfs/dbraw/zinc/63/05/07/1075630507.db2.gz YYMMPKZXEYUFHV-UHFFFAOYSA-N -1 1 393.356 -1.161 20 5 GABDMM O=C(CN1CCOCC1)N1CCN(C(=O)c2cc([N+](=O)[O-])c[n-]c2=O)CC1 ZINC000029088640 1074499025 /nfs/dbraw/zinc/49/90/25/1074499025.db2.gz TVMLAANDKIYDIS-UHFFFAOYSA-N -1 1 379.373 -1.100 20 5 GABDMM O=C(C(=O)N1CCN(C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)CC1)N1CCOCC1 ZINC000274913195 1073438709 /nfs/dbraw/zinc/43/87/09/1073438709.db2.gz VEWUFMFSZZQRDI-UHFFFAOYSA-N -1 1 393.356 -1.161 20 5 GABDMM O=C(N[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000277672948 1073597089 /nfs/dbraw/zinc/59/70/89/1073597089.db2.gz HVKBFBDKMWDMBR-CMPLNLGQSA-N -1 1 386.386 -1.077 20 5 GABDMM O=C(N[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000277672955 1073597070 /nfs/dbraw/zinc/59/70/70/1073597070.db2.gz HVKBFBDKMWDMBR-JQWIXIFHSA-N -1 1 386.386 -1.077 20 5 GABDMM O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000277672960 1073597044 /nfs/dbraw/zinc/59/70/44/1073597044.db2.gz HVKBFBDKMWDMBR-PWSUYJOCSA-N -1 1 386.386 -1.077 20 5 GABDMM O=C(N[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000277672967 1073597177 /nfs/dbraw/zinc/59/71/77/1073597177.db2.gz HVKBFBDKMWDMBR-ZYHUDNBSSA-N -1 1 386.386 -1.077 20 5 GABDMM CCn1cc(S(=O)(=O)[N-]CCNS(=O)(=O)NC(C)C)c([N+](=O)[O-])n1 ZINC000428401032 530173646 /nfs/dbraw/zinc/17/36/46/530173646.db2.gz QBTNOCYRVWSRFE-UHFFFAOYSA-N -1 1 384.440 -1.078 20 5 GABDMM CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1)C2 ZINC000469488089 1075685111 /nfs/dbraw/zinc/68/51/11/1075685111.db2.gz OSMPGFLWIOUVRG-UHFFFAOYSA-N -1 1 391.344 -1.202 20 5 GABDMM CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)c1cc([N+](=O)[O-])c[n-]c1=O)C2 ZINC000471396121 1073459912 /nfs/dbraw/zinc/45/99/12/1073459912.db2.gz KUODBJKVQQJLPN-UHFFFAOYSA-N -1 1 391.344 -1.202 20 5 GABDMM CCn1cc(S(=O)(=O)[N-]CC(=O)N2CCC[C@@H]2C(=O)NC)c([N+](=O)[O-])n1 ZINC000532853633 1074292676 /nfs/dbraw/zinc/29/26/76/1074292676.db2.gz MIEPXDKCEGTJAM-SECBINFHSA-N -1 1 388.406 -1.174 20 5 GABDMM CCn1cc(S(=O)(=O)[N-]CC(=O)N2CCC[C@H]2C(=O)NC)c([N+](=O)[O-])n1 ZINC000532853634 1074292788 /nfs/dbraw/zinc/29/27/88/1074292788.db2.gz MIEPXDKCEGTJAM-VIFPVBQESA-N -1 1 388.406 -1.174 20 5 GABDMM CCn1cc(S(=O)(=O)[N-][C@@H](CN2CCOCC2)C(=O)OC)c([N+](=O)[O-])n1 ZINC000576457768 1075757579 /nfs/dbraw/zinc/75/75/79/1075757579.db2.gz JCCGFZHTTHJNIO-JTQLQIEISA-N -1 1 391.406 -1.037 20 5 GABDMM CCn1cc(S(=O)(=O)[N-][C@H](CN2CCOCC2)C(=O)OC)c([N+](=O)[O-])n1 ZINC000576457785 1075757667 /nfs/dbraw/zinc/75/76/67/1075757667.db2.gz JCCGFZHTTHJNIO-SNVBAGLBSA-N -1 1 391.406 -1.037 20 5 GABDMM CCn1cc(S(=O)(=O)[N-]C2CN(S(=O)(=O)N(C)C)C2)c([N+](=O)[O-])n1 ZINC000599500832 530073479 /nfs/dbraw/zinc/07/34/79/530073479.db2.gz AJQHPVSPVAXDBF-UHFFFAOYSA-N -1 1 382.424 -1.420 20 5 GABDMM CS(=O)(=O)N1CCN(CC[N-]S(=O)(=O)c2cccnc2[N+](=O)[O-])CC1 ZINC000610261646 530075206 /nfs/dbraw/zinc/07/52/06/530075206.db2.gz DKKSXJILSYBVPZ-UHFFFAOYSA-N -1 1 393.447 -1.155 20 5 GABDMM O=C1CN(c2cc(-c3nn[n-]n3)c([N+](=O)[O-])c(N3CCNC(=O)C3)c2)CCN1 ZINC000738306473 599363191 /nfs/dbraw/zinc/36/31/91/599363191.db2.gz JFMALJVVNJCHLF-UHFFFAOYSA-N -1 1 387.360 -1.353 20 5 GABDMM O=C1CN(c2cc(-c3nnn[n-]3)c([N+](=O)[O-])c(N3CCNC(=O)C3)c2)CCN1 ZINC000738306473 599363188 /nfs/dbraw/zinc/36/31/88/599363188.db2.gz JFMALJVVNJCHLF-UHFFFAOYSA-N -1 1 387.360 -1.353 20 5 GABDMM O=[N+]([O-])c1ncccc1S(=O)(=O)[N-]CCS(=O)(=O)N1CCOCC1 ZINC000742286071 637387979 /nfs/dbraw/zinc/38/79/79/637387979.db2.gz XLLKXOKNRKLRMD-UHFFFAOYSA-N -1 1 380.404 -1.070 20 5 GABDMM CCn1cc(S(=O)(=O)[N-]CCS(=O)(=O)N2CCOCC2)c([N+](=O)[O-])n1 ZINC000754802735 637397131 /nfs/dbraw/zinc/39/71/31/637397131.db2.gz KEYBUZWEMBGQBT-UHFFFAOYSA-N -1 1 397.435 -1.249 20 5 GABDMM CCn1cc(-c2nn[n-]n2)c(=O)n(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)c1=O ZINC000821565264 599302227 /nfs/dbraw/zinc/30/22/27/599302227.db2.gz LPNXDEATLMZITL-SECBINFHSA-N -1 1 377.321 -1.624 20 5 GABDMM CCn1cc(-c2nn[n-]n2)c(=O)n(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)c1=O ZINC000821565265 599301937 /nfs/dbraw/zinc/30/19/37/599301937.db2.gz LPNXDEATLMZITL-VIFPVBQESA-N -1 1 377.321 -1.624 20 5 GABDMM COC(=O)c1cc(-c2nn[n-]n2)c(=O)n(C[C@H](O)Cn2cc([N+](=O)[O-])cn2)c1 ZINC000821666815 599302255 /nfs/dbraw/zinc/30/22/55/599302255.db2.gz HMKDIRDAPJZGLO-JTQLQIEISA-N -1 1 390.316 -1.019 20 5 GABDMM COC(=O)c1cc(-c2nn[n-]n2)c(=O)n(C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)c1 ZINC000821666816 599302366 /nfs/dbraw/zinc/30/23/66/599302366.db2.gz HMKDIRDAPJZGLO-SNVBAGLBSA-N -1 1 390.316 -1.019 20 5 GABDMM NC(=O)[C@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)CCO1 ZINC000822864495 606733303 /nfs/dbraw/zinc/73/33/03/606733303.db2.gz BPHRHMPQAUPBGW-MRVPVSSYSA-N -1 1 383.346 -1.350 20 5 GABDMM NC(=O)[C@@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)CCO1 ZINC000822864496 606733356 /nfs/dbraw/zinc/73/33/56/606733356.db2.gz BPHRHMPQAUPBGW-QMMMGPOBSA-N -1 1 383.346 -1.350 20 5 GABDMM NS(=O)(=O)CCN1CCN(c2nccc(-c3nn[n-]n3)c2[N+](=O)[O-])CC1 ZINC000822894702 606714006 /nfs/dbraw/zinc/71/40/06/606714006.db2.gz FIQIJPITNAIUSK-UHFFFAOYSA-N -1 1 383.394 -1.420 20 5 GABDMM NS(=O)(=O)CCN1CCN(c2nccc(-c3nnn[n-]3)c2[N+](=O)[O-])CC1 ZINC000822894702 606714005 /nfs/dbraw/zinc/71/40/05/606714005.db2.gz FIQIJPITNAIUSK-UHFFFAOYSA-N -1 1 383.394 -1.420 20 5 GABDMM O=C(Cn1cnnn1)N1CCN(c2nccc(-c3nn[n-]n3)c2[N+](=O)[O-])CC1 ZINC000823135971 606698689 /nfs/dbraw/zinc/69/86/89/606698689.db2.gz DFDOYNFNULPBAU-UHFFFAOYSA-N -1 1 386.336 -1.495 20 5 GABDMM O=C(Cn1cnnn1)N1CCN(c2nccc(-c3nnn[n-]3)c2[N+](=O)[O-])CC1 ZINC000823135971 606698687 /nfs/dbraw/zinc/69/86/87/606698687.db2.gz DFDOYNFNULPBAU-UHFFFAOYSA-N -1 1 386.336 -1.495 20 5 GABDMM CNC(=O)[C@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)CCO1 ZINC000826060580 609400374 /nfs/dbraw/zinc/40/03/74/609400374.db2.gz PAHUWTCCHAXUME-SECBINFHSA-N -1 1 397.373 -1.090 20 5 GABDMM CNC(=O)[C@@H]1CN(S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)CCO1 ZINC000826060581 609400298 /nfs/dbraw/zinc/40/02/98/609400298.db2.gz PAHUWTCCHAXUME-VIFPVBQESA-N -1 1 397.373 -1.090 20 5 GABDMM COC(=O)CNC(=O)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1 ZINC000826138034 607581293 /nfs/dbraw/zinc/58/12/93/607581293.db2.gz CCZLEKHTRXANGP-UHFFFAOYSA-N -1 1 399.345 -1.658 20 5 GABDMM COCC[C@@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1)C(N)=O ZINC000826155574 608590578 /nfs/dbraw/zinc/59/05/78/608590578.db2.gz UVPAPAINRNFUMN-SSDOTTSWSA-N -1 1 385.362 -1.056 20 5 GABDMM COCC[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1)C(N)=O ZINC000826155575 608590396 /nfs/dbraw/zinc/59/03/96/608590396.db2.gz UVPAPAINRNFUMN-ZETCQYMHSA-N -1 1 385.362 -1.056 20 5 GABDMM COCCNC(=O)CNS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1 ZINC000826160039 607580181 /nfs/dbraw/zinc/58/01/81/607580181.db2.gz COURELHDEYQQSE-UHFFFAOYSA-N -1 1 385.362 -1.184 20 5 GABDMM CS(=O)(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1 ZINC000826223657 607581936 /nfs/dbraw/zinc/58/19/36/607581936.db2.gz VFLWLLDFGLNKDY-UHFFFAOYSA-N -1 1 391.391 -1.398 20 5 GABDMM Cn1nnnc1CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1 ZINC000826367011 608248366 /nfs/dbraw/zinc/24/83/66/608248366.db2.gz HUIDSIGSXAIPGN-UHFFFAOYSA-N -1 1 380.350 -1.181 20 5 GABDMM NC(=O)[C@H]1COCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1 ZINC000826391138 948198454 /nfs/dbraw/zinc/19/84/54/948198454.db2.gz XSWZPRNQGXTHEE-MRVPVSSYSA-N -1 1 383.346 -1.350 20 5 GABDMM NC(=O)[C@@H]1COCCN1S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1 ZINC000826391139 948198358 /nfs/dbraw/zinc/19/83/58/948198358.db2.gz XSWZPRNQGXTHEE-QMMMGPOBSA-N -1 1 383.346 -1.350 20 5 GABDMM O=C(CNS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1)N1CCOCC1 ZINC000826412911 948252311 /nfs/dbraw/zinc/25/23/11/948252311.db2.gz JAFGZFBPZSXSPD-UHFFFAOYSA-N -1 1 397.373 -1.088 20 5 GABDMM O=C(CO)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)CC1 ZINC000826414842 608566129 /nfs/dbraw/zinc/56/61/29/608566129.db2.gz JSPSPTUELHYDQU-UHFFFAOYSA-N -1 1 397.373 -1.400 20 5 GABDMM O=C(Cn1cnc(-c2nn[n-]n2)n1)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000826425244 948273849 /nfs/dbraw/zinc/27/38/49/948273849.db2.gz VXAMZJWBGBQONU-CMPLNLGQSA-N -1 1 389.332 -1.423 20 5 GABDMM O=C(Cn1cnc(-c2nn[n-]n2)n1)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000826425245 948275409 /nfs/dbraw/zinc/27/54/09/948275409.db2.gz VXAMZJWBGBQONU-JQWIXIFHSA-N -1 1 389.332 -1.423 20 5 GABDMM O=C(Cn1cnc(-c2nn[n-]n2)n1)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000826425246 948275521 /nfs/dbraw/zinc/27/55/21/948275521.db2.gz VXAMZJWBGBQONU-PWSUYJOCSA-N -1 1 389.332 -1.423 20 5 GABDMM O=C(Cn1cnc(-c2nn[n-]n2)n1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000826425247 948274658 /nfs/dbraw/zinc/27/46/58/948274658.db2.gz VXAMZJWBGBQONU-ZYHUDNBSSA-N -1 1 389.332 -1.423 20 5 GABDMM O=C1CN(CCNS(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[n-]n2)CCN1 ZINC000826481110 609318935 /nfs/dbraw/zinc/31/89/35/609318935.db2.gz HXNCXAXFTCAJLX-UHFFFAOYSA-N -1 1 396.389 -1.515 20 5 GABDMM O=C1CNC(=O)N1CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1 ZINC000826481156 607615542 /nfs/dbraw/zinc/61/55/42/607615542.db2.gz JIIBSOBNAUTQSL-UHFFFAOYSA-N -1 1 396.345 -1.395 20 5 GABDMM CN1CCN(CCN(CC(=O)[O-])C(=O)Cn2cc([N+](=O)[O-])ccc2=O)CC1 ZINC001598616256 993886723 /nfs/dbraw/zinc/88/67/23/993886723.db2.gz KGJUASMTSMLOCC-UHFFFAOYSA-N -1 1 381.389 -1.083 20 5 GABDMM