smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)CC(=O)N[N-]C(=O)c1cn(CC(=O)[O-])nn1 ZINC001593692129 954049119 /nfs/dbraw/zinc/04/91/19/954049119.db2.gz QNHHMLOVUDRXKS-UHFFFAOYSA-N -1 1 270.249 -2.315 20 50 CAGDMM O=C(CN1CC[C@@H](C(=O)[O-])C1)NNC(=O)C1CC1 ZINC000739274419 955252772 /nfs/dbraw/zinc/25/27/72/955252772.db2.gz RFDGSDSBCFXUSA-MRVPVSSYSA-N -1 1 255.274 -1.050 20 50 CAGDMM COC[C@@]1(C(=O)[O-])CCN(CC(=O)NNC(=O)C2CC2)C1 ZINC001593966191 956541407 /nfs/dbraw/zinc/54/14/07/956541407.db2.gz BVRYMUFHDCAEGQ-CYBMUJFWSA-N -1 1 299.327 -1.033 20 50 CAGDMM COC[C@]1(C(=O)[O-])CCN(CC(=O)NNC(=O)C2CC2)C1 ZINC001593966192 956541435 /nfs/dbraw/zinc/54/14/35/956541435.db2.gz BVRYMUFHDCAEGQ-ZDUSSCGKSA-N -1 1 299.327 -1.033 20 50 CAGDMM CC(C)C(=O)NNC(=O)CN1C[C@@H]2COC[C@]2(C(=O)[O-])C1 ZINC001588799534 961419930 /nfs/dbraw/zinc/41/99/30/961419930.db2.gz PBPRNEHZFVUJKA-NOZJJQNGSA-N -1 1 299.327 -1.177 20 50 CAGDMM O=C(CN1C[C@H]2COC[C@@]2(C(=O)[O-])C1)NNC(=O)C1CC1 ZINC001574527256 961888506 /nfs/dbraw/zinc/88/85/06/961888506.db2.gz PQMUTWGRQMEVSR-ZANVPECISA-N -1 1 297.311 -1.423 20 50 CAGDMM C[C@H](CNC(=O)NNC(=O)C(=O)[O-])N1CCN(C)CC1 ZINC001592676283 979094924 /nfs/dbraw/zinc/09/49/24/979094924.db2.gz OFGWRNSLRHEYET-MRVPVSSYSA-N -1 1 287.320 -1.963 20 50 CAGDMM CCC(=O)NNC(=O)[C@@H](C)N1CCN(CC(=O)[O-])CC1 ZINC001594712188 987173043 /nfs/dbraw/zinc/17/30/43/987173043.db2.gz ALZKYPWBGSIYAT-SECBINFHSA-N -1 1 286.332 -1.366 20 50 CAGDMM C[C@H](NC(=O)NNC(=O)C(=O)[O-])[C@@H]1CN(C)CCN1C ZINC001593102513 993744470 /nfs/dbraw/zinc/74/44/70/993744470.db2.gz UQQBCVAQPVFINU-YUMQZZPRSA-N -1 1 287.320 -1.964 20 50 CAGDMM Cc1cc(CC(=O)NNC(=O)NCCNC(=O)[O-])[nH]n1 ZINC000830028777 604217600 /nfs/dbraw/zinc/21/76/00/604217600.db2.gz CKPTYRMQHHFROJ-UHFFFAOYSA-N -1 1 284.276 -1.141 20 50 CAGDMM O=C([O-])NCC(=O)NNC(=O)[C@@H]1CN2CCN1CCC2 ZINC000834201445 605461014 /nfs/dbraw/zinc/46/10/14/605461014.db2.gz VSXZAYWYWJCADJ-QMMMGPOBSA-N -1 1 285.304 -2.209 20 50 CAGDMM Cc1ncc(C(=O)NNC(=O)NCCNC(=O)[O-])[nH]1 ZINC000833912454 606037130 /nfs/dbraw/zinc/03/71/30/606037130.db2.gz KABDNBMFKRHKSK-UHFFFAOYSA-N -1 1 270.249 -1.070 20 50 CAGDMM COC(=O)NNC(=O)Nc1nn(C)cc1-c1nnn[n-]1 ZINC000821664844 945786371 /nfs/dbraw/zinc/78/63/71/945786371.db2.gz LCNXSWSHMZKJAE-UHFFFAOYSA-N -1 1 281.236 -1.007 20 50 CAGDMM COC(=O)NNC(=O)Nc1nn(C)cc1-c1nn[n-]n1 ZINC000821664844 945786376 /nfs/dbraw/zinc/78/63/76/945786376.db2.gz LCNXSWSHMZKJAE-UHFFFAOYSA-N -1 1 281.236 -1.007 20 50 CAGDMM C[C@H](C(=O)NNC(=O)CO)n1cnc(-c2nn[n-]n2)n1 ZINC001573731310 948588659 /nfs/dbraw/zinc/58/86/59/948588659.db2.gz VKNVTUZEPQZKFQ-SCSAIBSYSA-N -1 1 281.236 -2.841 20 50 CAGDMM O=C([O-])c1cccnc1NNC(=O)Cc1[nH]c(O)nc1O ZINC001594703511 956826499 /nfs/dbraw/zinc/82/64/99/956826499.db2.gz GWETYRGKYKNADQ-LURJTMIESA-N -1 1 293.239 -1.179 20 50 CAGDMM Cc1cc(CC(=O)NNC(=O)COCC(=O)[O-])[nH]n1 ZINC001594300447 957901354 /nfs/dbraw/zinc/90/13/54/957901354.db2.gz JXRXXJFUDKLNMC-UHFFFAOYSA-N -1 1 270.245 -1.491 20 50 CAGDMM CO[C@H](C(=O)[O-])C(=O)NNC(=O)Cc1cc(C)n[nH]1 ZINC001574104172 962419184 /nfs/dbraw/zinc/41/91/84/962419184.db2.gz GGDDMJFRUYMIIX-QMMMGPOBSA-N -1 1 270.245 -1.492 20 50 CAGDMM C[C@@H](CNC(=O)NNC(=O)C(=O)[O-])N1CCN(C)CC1 ZINC001592676286 979094716 /nfs/dbraw/zinc/09/47/16/979094716.db2.gz OFGWRNSLRHEYET-QMMMGPOBSA-N -1 1 287.320 -1.963 20 50 CAGDMM NC(=O)c1csc(C(=O)NNC(=O)CNC(=O)[O-])c1 ZINC000833987046 605456662 /nfs/dbraw/zinc/45/66/62/605456662.db2.gz WMSKMYKSKCXTNS-UHFFFAOYSA-N -1 1 286.269 -1.124 20 50 CAGDMM O=C([O-])NCCCC(=O)NNC(=O)CCc1nc[nH]n1 ZINC000834231764 605976652 /nfs/dbraw/zinc/97/66/52/605976652.db2.gz SGPLSBBKOGNJLT-UHFFFAOYSA-N -1 1 284.276 -1.068 20 50 CAGDMM C[NH+](C)CC(=O)N[N-]C(=O)c1cnc(C(=O)[O-])cn1 ZINC001593691869 954043364 /nfs/dbraw/zinc/04/33/64/954043364.db2.gz DDDSJNNGNOBGEW-UHFFFAOYSA-N -1 1 267.245 -1.503 20 50 CAGDMM CC(C)C(=O)NNC(=O)CN1C[C@H]2COC[C@@]2(C(=O)[O-])C1 ZINC001588799535 961419898 /nfs/dbraw/zinc/41/98/98/961419898.db2.gz PBPRNEHZFVUJKA-ZANVPECISA-N -1 1 299.327 -1.177 20 50 CAGDMM CO[C@@H](C(=O)[O-])C(=O)NNC(=O)Cc1cc(C)n[nH]1 ZINC001574104171 962419160 /nfs/dbraw/zinc/41/91/60/962419160.db2.gz GGDDMJFRUYMIIX-MRVPVSSYSA-N -1 1 270.245 -1.492 20 50 CAGDMM CC(C)c1nc(CNC(=O)NNC(=O)C(=O)[O-])n[nH]1 ZINC001592060713 976806848 /nfs/dbraw/zinc/80/68/48/976806848.db2.gz VLFACLCUOMDMKA-UHFFFAOYSA-N -1 1 270.249 -1.157 20 50 CAGDMM CCC(=O)NNC(=O)[C@H](C)N1CCN(CC(=O)[O-])CC1 ZINC001594712189 987172991 /nfs/dbraw/zinc/17/29/91/987172991.db2.gz ALZKYPWBGSIYAT-VIFPVBQESA-N -1 1 286.332 -1.366 20 50 CAGDMM C[C@@H](NC(=O)NNC(=O)C(=O)[O-])[C@H]1CN(C)CCN1C ZINC001593102510 993744563 /nfs/dbraw/zinc/74/45/63/993744563.db2.gz UQQBCVAQPVFINU-HTQZYQBOSA-N -1 1 287.320 -1.964 20 50 CAGDMM C[NH+]1CCN(C(=O)N[N-]C(=O)c2cc(C(=O)[O-])no2)CC1 ZINC001598611039 993772875 /nfs/dbraw/zinc/77/28/75/993772875.db2.gz UOWQDZOBYBVOBF-UHFFFAOYSA-N -1 1 297.271 -1.025 20 50 CAGDMM O=C([O-])NCC(=O)NCC(=O)NNc1ncc(F)cn1 ZINC000834199246 605395093 /nfs/dbraw/zinc/39/50/93/605395093.db2.gz VSCITBDBXYNSHV-UHFFFAOYSA-N -1 1 286.223 -1.557 20 50 CAGDMM O=C([O-])NCC(=O)NCC(=O)NN=c1ncc(F)c[nH]1 ZINC000834199246 605395100 /nfs/dbraw/zinc/39/51/00/605395100.db2.gz VSCITBDBXYNSHV-UHFFFAOYSA-N -1 1 286.223 -1.557 20 50 CAGDMM C[C@@H](C(=O)NNC(=O)CO)n1cnc(-c2nn[n-]n2)n1 ZINC001573731309 948589185 /nfs/dbraw/zinc/58/91/85/948589185.db2.gz VKNVTUZEPQZKFQ-BYPYZUCNSA-N -1 1 281.236 -2.841 20 50 CAGDMM O=C(CN1CC[C@H](C(=O)[O-])C1)NNC(=O)C1CC1 ZINC000739274420 955253343 /nfs/dbraw/zinc/25/33/43/955253343.db2.gz RFDGSDSBCFXUSA-QMMMGPOBSA-N -1 1 255.274 -1.050 20 50 CAGDMM CCc1cc(CNC(=O)NNC(=O)C(=O)[O-])n[nH]1 ZINC001597478215 987957460 /nfs/dbraw/zinc/95/74/60/987957460.db2.gz HVBJFGMHBRQCAU-UHFFFAOYSA-N -1 1 255.234 -1.113 20 50 CAGDMM C[C@@H](NC(=O)NNC(=O)C(=O)[O-])[C@@H]1CN(C)CCN1C ZINC001593102512 993744225 /nfs/dbraw/zinc/74/42/25/993744225.db2.gz UQQBCVAQPVFINU-SFYZADRCSA-N -1 1 287.320 -1.964 20 50 CAGDMM C[C@H](NC(=O)NNC(=O)C(=O)[O-])[C@H]1CN(C)CCN1C ZINC001593102511 993744786 /nfs/dbraw/zinc/74/47/86/993744786.db2.gz UQQBCVAQPVFINU-JGVFFNPUSA-N -1 1 287.320 -1.964 20 50 CAGDMM O=C([O-])NCC(=O)NNC(=O)[C@H]1CN2CCN1CCC2 ZINC000834201441 605460909 /nfs/dbraw/zinc/46/09/09/605460909.db2.gz VSXZAYWYWJCADJ-MRVPVSSYSA-N -1 1 285.304 -2.209 20 50 CAGDMM