smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn2cccnc2c1C(=O)NNC(=O)CCCNC(=O)[O-] ZINC000833922148 605978882 /nfs/dbraw/zinc/97/88/82/605978882.db2.gz OCRQMKYQZNLITK-UHFFFAOYSA-N -1 2 320.309 -0.153 20 50 DBGDLM Cc1ccc(C(=O)NNC(=O)c2cccn(CC(=O)[O-])c2=O)o1 ZINC001594347136 958326809 /nfs/dbraw/zinc/32/68/09/958326809.db2.gz YCDZEMRUGGSONC-UHFFFAOYSA-N -1 2 319.273 -0.091 20 50 DBGDLM O=C([O-])NCc1ccc(C(=O)NNC(=O)[C@H]2COCCO2)o1 ZINC000832701691 603645862 /nfs/dbraw/zinc/64/58/62/603645862.db2.gz FFOZSBPANXMLSB-SECBINFHSA-N -1 2 313.266 -0.776 20 50 DBGDLM O=C([O-])NCC(=O)NNC(=O)c1cccc(-c2nnc[nH]2)c1 ZINC000834202950 605454388 /nfs/dbraw/zinc/45/43/88/605454388.db2.gz HYJIPSSYVPSCGM-UHFFFAOYSA-N -1 2 304.266 -0.500 20 50 DBGDLM O=C([O-])NCC(=O)NNC(=O)c1cc(-c2cccnc2)on1 ZINC000834203716 605464789 /nfs/dbraw/zinc/46/47/89/605464789.db2.gz XPUCZWGLYUTJDP-UHFFFAOYSA-N -1 2 305.250 -0.235 20 50 DBGDLM CN(C)c1cc[nH+]c(C(=O)[N-]NC(=O)CCCNC(=O)[O-])c1 ZINC000833871574 605994351 /nfs/dbraw/zinc/99/43/51/605994351.db2.gz SWQMMOHJQDBTLY-UHFFFAOYSA-N -1 2 309.326 -0.044 20 50 DBGDLM O=C([O-])CN1CCC[C@@H](C(=O)NNC(=O)c2ccccn2)C1=O ZINC001595084756 951716812 /nfs/dbraw/zinc/71/68/12/951716812.db2.gz XKQXOVYXYXOPNI-VIFPVBQESA-N -1 2 320.305 -0.834 20 50 DBGDLM O=C([O-])CN1CCC[C@H](C(=O)NNC(=O)c2ccccn2)C1=O ZINC001595084748 951717322 /nfs/dbraw/zinc/71/73/22/951717322.db2.gz XKQXOVYXYXOPNI-SECBINFHSA-N -1 2 320.305 -0.834 20 50 DBGDLM COc1nccnc1NNC(=O)[C@H]1CCCN(CC(=O)[O-])C1=O ZINC001594159071 958867236 /nfs/dbraw/zinc/86/72/36/958867236.db2.gz CBVSQVMWRAOUMH-MRVPVSSYSA-N -1 2 323.309 -0.749 20 50 DBGDLM CCOC(=O)c1cnc(NNC(=O)COCC(=O)[O-])nc1C ZINC001596739988 985041313 /nfs/dbraw/zinc/04/13/13/985041313.db2.gz MZLICIZANZUVLB-UHFFFAOYSA-N -1 2 312.282 -0.494 20 50 DBGDLM O=C([O-])NCc1ccc(C(=O)NNC(=O)N2CCOCC2)o1 ZINC000832701690 602766139 /nfs/dbraw/zinc/76/61/39/602766139.db2.gz FFOXRJMBJKKJIH-UHFFFAOYSA-N -1 2 312.282 -0.266 20 50 DBGDLM Cc1ccc(C(=O)NNC(=O)CN2CCN(C(=O)[O-])CC2=O)o1 ZINC000830225726 603795456 /nfs/dbraw/zinc/79/54/56/603795456.db2.gz VNUOBSNGUKFBQZ-UHFFFAOYSA-N -1 2 324.293 -0.829 20 50 DBGDLM O=C([O-])N1CCO[C@@H](C(=O)NN=c2[nH]cnc3nc[nH]c32)C1 ZINC000831742513 605354042 /nfs/dbraw/zinc/35/40/42/605354042.db2.gz INGQYTLHLCLNNN-ZCFIWIBFSA-N -1 2 307.270 -0.825 20 50 DBGDLM Cn1cc(-c2ncc(C(=O)NNC(=O)CNC(=O)[O-])s2)cn1 ZINC000833942998 605459776 /nfs/dbraw/zinc/45/97/76/605459776.db2.gz CJNNHLDAFLKDCS-UHFFFAOYSA-N -1 2 324.322 -0.428 20 50 DBGDLM O=C([O-])NCCCC(=O)NNC(=O)c1cn2cccnc2n1 ZINC000834229874 605973560 /nfs/dbraw/zinc/97/35/60/605973560.db2.gz KDVCFRLKQVSPFH-UHFFFAOYSA-N -1 2 306.282 -0.462 20 50 DBGDLM CC(C)NC(=O)C(=O)NNC(=O)c1ccc(CNC(=O)[O-])o1 ZINC000824369400 603247456 /nfs/dbraw/zinc/24/74/56/603247456.db2.gz RJCBSHVLEUEYGJ-UHFFFAOYSA-N -1 2 312.282 -0.667 20 50 DBGDLM O=C([O-])N1CCO[C@H](C(=O)NN=c2[nH]cnc3nc[nH]c32)C1 ZINC000831742512 605353524 /nfs/dbraw/zinc/35/35/24/605353524.db2.gz INGQYTLHLCLNNN-LURJTMIESA-N -1 2 307.270 -0.825 20 50 DBGDLM O=C([O-])NCC(=O)NNC(=O)c1csc(-c2cnccn2)n1 ZINC000834203430 605449434 /nfs/dbraw/zinc/44/94/34/605449434.db2.gz TZMQEFLPOUCZHK-UHFFFAOYSA-N -1 2 322.306 -0.371 20 50 DBGDLM Cc1sc(C(=O)NNC(=O)CNC(=O)[O-])cc1[N+](=O)[O-] ZINC000833936444 605456603 /nfs/dbraw/zinc/45/66/03/605456603.db2.gz LUYBVCAQLSKWPM-UHFFFAOYSA-N -1 2 302.268 -0.007 20 50 DBGDLM Cc1nnc(NNC(=O)[C@]2(F)CCN(C(=O)[O-])C2)[nH]c1=O ZINC000830887370 603825671 /nfs/dbraw/zinc/82/56/71/603825671.db2.gz IVFGXNQYJLHFNP-JTQLQIEISA-N -1 2 300.250 -0.579 20 50 DBGDLM O=C([O-])NCC(=O)NNC(=O)c1ccc(N2CCCC2)nn1 ZINC000834203617 605468390 /nfs/dbraw/zinc/46/83/90/605468390.db2.gz VGGPRIQNJKZTLZ-UHFFFAOYSA-N -1 2 308.298 -0.895 20 50 DBGDLM C[C@@H]1C[C@H](C(=O)NN=c2[nH]cnc3nc[nH]c32)O[C@H]1C(=O)[O-] ZINC001599876144 989421219 /nfs/dbraw/zinc/42/12/19/989421219.db2.gz RBFDQAMFJQNEHK-ATRFCDNQSA-N -1 2 306.282 -0.326 20 50 DBGDLM O=C([O-])NCC(=O)NNC(=O)c1cc(-n2ccnc2)ccn1 ZINC000834203730 605557674 /nfs/dbraw/zinc/55/76/74/605557674.db2.gz YEDIBJYPGNTBPD-UHFFFAOYSA-N -1 2 304.266 -0.704 20 50 DBGDLM Cn1cc(C(=O)NNC(=O)NCCNC(=O)[O-])c(C(F)F)n1 ZINC000833944178 606032778 /nfs/dbraw/zinc/03/27/78/606032778.db2.gz VWOVVDBWVPYDFD-UHFFFAOYSA-N -1 2 320.256 -0.431 20 50 DBGDLM Cc1nnc(NNC(=O)[C@@]2(F)CCN(C(=O)[O-])C2)[nH]c1=O ZINC000830887371 603825703 /nfs/dbraw/zinc/82/57/03/603825703.db2.gz IVFGXNQYJLHFNP-SNVBAGLBSA-N -1 2 300.250 -0.579 20 50 DBGDLM O=C([O-])N1CCO[C@@H](CC(=O)NNC(=O)c2ccccn2)C1 ZINC000831387880 604637759 /nfs/dbraw/zinc/63/77/59/604637759.db2.gz PYLCLCCDPBUUMH-VIFPVBQESA-N -1 2 308.294 -0.389 20 50 DBGDLM O=C([O-])NCC(=O)NNC(=O)c1ccc(Cn2cccn2)o1 ZINC000834203735 605455809 /nfs/dbraw/zinc/45/58/09/605455809.db2.gz YKWZRLMIXJKKIQ-UHFFFAOYSA-N -1 2 307.266 -0.447 20 50 DBGDLM Cn1cc(-c2nc(C(=O)NNC(=O)CNC(=O)[O-])cs2)cn1 ZINC000833944466 605456991 /nfs/dbraw/zinc/45/69/91/605456991.db2.gz GKUMLXBHXIHOLQ-UHFFFAOYSA-N -1 2 324.322 -0.428 20 50 DBGDLM O=C([O-])NCC(=O)NNC(=O)c1cc(-c2ccncc2)on1 ZINC000834203381 605467747 /nfs/dbraw/zinc/46/77/47/605467747.db2.gz PBYLLRKWQDKNDA-UHFFFAOYSA-N -1 2 305.250 -0.235 20 50 DBGDLM Cn1cc(C(=O)NNC(=O)c2ccc(CNC(=O)[O-])o2)cn1 ZINC000830989289 602960352 /nfs/dbraw/zinc/96/03/52/602960352.db2.gz NUQLJCSNVHFQLP-UHFFFAOYSA-N -1 2 307.266 -0.145 20 50 DBGDLM O=C([O-])N1CC[C@](F)(C(=O)NN=c2[nH]cnc3nc[nH]c32)C1 ZINC000831907311 603903257 /nfs/dbraw/zinc/90/32/57/603903257.db2.gz BRCIOVQMIITONM-LLVKDONJSA-N -1 2 309.261 -0.112 20 50 DBGDLM Cc1nnc(NNC(=O)[C@@H](CC(F)F)NC(=O)[O-])[nH]c1=O ZINC000833925838 605309166 /nfs/dbraw/zinc/30/91/66/605309166.db2.gz IDQOWSMBCLEWFO-SCSAIBSYSA-N -1 2 306.229 -0.380 20 50 DBGDLM COCCOCC(=O)NNC(=O)c1cc(C)c(C(=O)[O-])o1 ZINC001599248343 998185301 /nfs/dbraw/zinc/18/53/01/998185301.db2.gz VXSVKPBWPNNKNS-UHFFFAOYSA-N -1 2 300.267 -0.290 20 50 DBGDLM COCCCNC(=O)NNC(=O)c1csc(C(=O)[O-])n1 ZINC001599227215 997781600 /nfs/dbraw/zinc/78/16/00/997781600.db2.gz QDWRSJRNDBNFIR-UHFFFAOYSA-N -1 2 302.312 -0.178 20 50 DBGDLM COCCOCC(=O)NNC(=O)c1csc(C(=O)[O-])n1 ZINC001599247718 998174223 /nfs/dbraw/zinc/17/42/23/998174223.db2.gz LWZJLGUGOAZNLU-UHFFFAOYSA-N -1 2 303.296 -0.735 20 50 DBGDLM O=C([O-])NCc1ccc(C(=O)NNC(=O)[C@@H]2COCCO2)o1 ZINC000832701692 603645903 /nfs/dbraw/zinc/64/59/03/603645903.db2.gz FFOZSBPANXMLSB-VIFPVBQESA-N -1 2 313.266 -0.776 20 50 DBGDLM O=C([O-])NCC(=O)NNC(=O)c1csc(-c2ncccn2)n1 ZINC000834202812 605454590 /nfs/dbraw/zinc/45/45/90/605454590.db2.gz CPIVPKGAFFWWBO-UHFFFAOYSA-N -1 2 322.306 -0.371 20 50 DBGDLM Cc1cccc(C(=O)NNC(=O)N2CCO[C@H](C(=O)[O-])C2)n1 ZINC001594387988 958693766 /nfs/dbraw/zinc/69/37/66/958693766.db2.gz QCZJFXKVPCOCRF-JTQLQIEISA-N -1 2 308.294 -0.470 20 50 DBGDLM Cc1ccc(C(=O)NNC(=O)[C@H]2CCCN(CC(=O)[O-])C2=O)o1 ZINC001594347071 970212230 /nfs/dbraw/zinc/21/22/30/970212230.db2.gz SAZQUBCCDBILCY-SECBINFHSA-N -1 2 323.305 -0.328 20 50 DBGDLM O=C([O-])NC1CCN(CC(=O)NNC(=O)c2ccccn2)CC1 ZINC000832386401 605569647 /nfs/dbraw/zinc/56/96/47/605569647.db2.gz DBUADCDPSWLVNS-UHFFFAOYSA-N -1 2 321.337 -0.425 20 50 DBGDLM O=C([O-])NCCCC(=O)NNC(=O)c1cnn2cccnc12 ZINC000834230000 605978058 /nfs/dbraw/zinc/97/80/58/605978058.db2.gz NMECVAQDYBLWPO-UHFFFAOYSA-N -1 2 306.282 -0.462 20 50 DBGDLM O=C([O-])NCCNC(=O)NNC(=O)C(F)(F)C1(O)CCC1 ZINC000834243796 605433071 /nfs/dbraw/zinc/43/30/71/605433071.db2.gz VBZRZVNCMAFFET-UHFFFAOYSA-N -1 2 310.257 -0.865 20 50 DBGDLM O=C([O-])NCC(=O)NNC(=O)c1[nH]nc2ccc([N+](=O)[O-])cc21 ZINC000834202989 605454318 /nfs/dbraw/zinc/45/43/18/605454318.db2.gz IYRFYNOFXOKVHL-UHFFFAOYSA-N -1 2 322.237 -0.500 20 50 DBGDLM O=C([O-])NCC(=O)NNC(=O)c1cc(-n2cccn2)ccn1 ZINC000834203378 605474960 /nfs/dbraw/zinc/47/49/60/605474960.db2.gz OVSKTHGWWRNRQS-UHFFFAOYSA-N -1 2 304.266 -0.704 20 50 DBGDLM O=C([O-])Cn1cccc(C(=O)NNC(=O)c2ccccn2)c1=O ZINC001595156033 952167604 /nfs/dbraw/zinc/16/76/04/952167604.db2.gz CCEFHOUSUVHGLH-UHFFFAOYSA-N -1 2 316.273 -0.597 20 50 DBGDLM Cc1cccc(C(=O)NNC(=O)c2cc(C(=O)[O-])nn2C)n1 ZINC001574389420 961159786 /nfs/dbraw/zinc/15/97/86/961159786.db2.gz NGCSSKXOYCVYRB-UHFFFAOYSA-N -1 2 303.278 -0.103 20 50 DBGDLM Cc1ccc(C(=O)NNC(=O)[C@@H]2CCCN(CC(=O)[O-])C2=O)o1 ZINC001594347075 970212241 /nfs/dbraw/zinc/21/22/41/970212241.db2.gz SAZQUBCCDBILCY-VIFPVBQESA-N -1 2 323.305 -0.328 20 50 DBGDLM O=C([O-])NCc1ccc(C(=O)NNC(=O)C(=O)NC2CC2)o1 ZINC000832701911 603248087 /nfs/dbraw/zinc/24/80/87/603248087.db2.gz FUDYPTBAKBVEJH-UHFFFAOYSA-N -1 2 310.266 -0.913 20 50 DBGDLM Cc1cccc(C(=O)NNC(=O)N2CCO[C@@H](C(=O)[O-])C2)n1 ZINC001594387989 958693694 /nfs/dbraw/zinc/69/36/94/958693694.db2.gz QCZJFXKVPCOCRF-SNVBAGLBSA-N -1 2 308.294 -0.470 20 50 DBGDLM Cc1nnc(NNC(=O)[C@H](CC(F)F)NC(=O)[O-])[nH]c1=O ZINC000833925828 605308904 /nfs/dbraw/zinc/30/89/04/605308904.db2.gz IDQOWSMBCLEWFO-BYPYZUCNSA-N -1 2 306.229 -0.380 20 50 DBGDLM O=C([O-])NCC(=O)NNC(=O)c1ccc(Br)cn1 ZINC000834203271 605446467 /nfs/dbraw/zinc/44/64/67/605446467.db2.gz MBFAVJVDTNATDF-UHFFFAOYSA-N -1 2 317.099 -0.127 20 50 DBGDLM COc1nccnc1NNC(=O)[C@@H]1CCCN(CC(=O)[O-])C1=O ZINC001594159072 958866518 /nfs/dbraw/zinc/86/65/18/958866518.db2.gz CBVSQVMWRAOUMH-QMMMGPOBSA-N -1 2 323.309 -0.749 20 50 DBGDLM O=C([O-])NCc1ccc(C(=O)NNC(=O)C(=O)N2CCCC2)o1 ZINC000832701682 602780415 /nfs/dbraw/zinc/78/04/15/602780415.db2.gz DYAFKKRHOXHHRF-UHFFFAOYSA-N -1 2 324.293 -0.569 20 50 DBGDLM O=C([O-])N1CC[C@@](F)(C(=O)NN=c2[nH]cnc3nc[nH]c32)C1 ZINC000831907312 603903759 /nfs/dbraw/zinc/90/37/59/603903759.db2.gz BRCIOVQMIITONM-NSHDSACASA-N -1 2 309.261 -0.112 20 50 DBGDLM O=C([O-])N1CCO[C@H](CC(=O)NNC(=O)c2ccccn2)C1 ZINC000831387879 604637575 /nfs/dbraw/zinc/63/75/75/604637575.db2.gz PYLCLCCDPBUUMH-SECBINFHSA-N -1 2 308.294 -0.389 20 50 DBGDLM Cc1oc(-c2cnn(C)c2)nc1C(=O)NNC(=O)CNC(=O)[O-] ZINC000833934843 605469285 /nfs/dbraw/zinc/46/92/85/605469285.db2.gz NVBYGLJUJZQOLB-UHFFFAOYSA-N -1 2 322.281 -0.588 20 50 DBGDLM O=C([O-])NCCC(=O)NNC(=O)c1cc(-n2cccn2)ccn1 ZINC000834227263 605842400 /nfs/dbraw/zinc/84/24/00/605842400.db2.gz QBLMZDVTSPIKTM-UHFFFAOYSA-N -1 2 318.293 -0.314 20 50 DBGDLM