smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)n(-c2ccc(C(=O)NCc3n[nH]c(=O)[n-]3)cc2)[n-]1 ZINC001148336655 767963410 /nfs/dbraw/zinc/96/34/10/767963410.db2.gz QNJGUDNAKNFNRQ-UHFFFAOYSA-N -2 1 314.305 0.553 20 0 DCADML O=C(c1cc(S(=O)(=O)[O-])ccc1[O-])N1CCCC12COC2 ZINC001148920145 768059611 /nfs/dbraw/zinc/05/96/11/768059611.db2.gz WXUZAYIRVWJMKI-UHFFFAOYSA-N -2 1 313.331 0.644 20 0 DCADML CS(=O)(=O)c1ccc([O-])c(Nc2cnn(CC(=O)[O-])c2)c1 ZINC001176270596 770069052 /nfs/dbraw/zinc/06/90/52/770069052.db2.gz DJGISTNWLJDRCD-UHFFFAOYSA-N -2 1 311.319 0.820 20 0 DCADML Cc1cccn2c(C(=O)Nc3c(N)nc(=O)[n-]c3[O-])nnc12 ZINC001156344909 770791141 /nfs/dbraw/zinc/79/11/41/770791141.db2.gz BKSXVEHZGFNXNO-UHFFFAOYSA-N -2 1 301.266 0.073 20 0 DCADML CC[C@@]1(C)NC(=O)N([N-]C(=O)c2cc(C)cc(C=O)c2[O-])C1=O ZINC001156423845 770814131 /nfs/dbraw/zinc/81/41/31/770814131.db2.gz HXAZKEUYWBMAMN-OAHLLOKOSA-N -2 1 319.317 0.878 20 0 DCADML CNS(=O)(=O)c1ccc([O-])c(NC(=O)c2ccncc2[O-])c1 ZINC001188636461 772338479 /nfs/dbraw/zinc/33/84/79/772338479.db2.gz HZAWDBBZRYXNDK-UHFFFAOYSA-N -2 1 323.330 0.653 20 0 DCADML C[C@H](Oc1[n-]c(=O)nc2c(=O)[n-]c(=O)[nH]c21)c1cncnc1 ZINC001226885804 775890672 /nfs/dbraw/zinc/89/06/72/775890672.db2.gz IMZBJYFDUKRXKM-YFKPBYRVSA-N -2 1 302.250 0.467 20 0 DCADML Cc1cc(S(=O)(=O)[N-]Cc2nc(C(=O)[O-])co2)sn1 ZINC001600300126 1168161668 /nfs/dbraw/zinc/16/16/68/1168161668.db2.gz BKUAPXFYNPEDQP-UHFFFAOYSA-N -2 1 303.321 0.616 20 0 DCADML O=C([O-])C[C@@]1([N-]S(=O)(=O)c2cccc(F)c2F)CCOC1 ZINC001601938484 1168940099 /nfs/dbraw/zinc/94/00/99/1168940099.db2.gz VNENZJSHQMJUIO-LBPRGKRZSA-N -2 1 321.301 0.877 20 0 DCADML O=c1nc(CC[N-]S(=O)(=O)c2ccc(C(F)F)o2)[n-]o1 ZINC001413350507 942917731 /nfs/dbraw/zinc/91/77/31/942917731.db2.gz PSZHJRBUXZPCGO-UHFFFAOYSA-N -2 1 309.250 0.415 20 0 DCADML O=C([O-])c1cnc(C(=O)OCC(=O)c2ccc([O-])cc2O)cn1 ZINC001602508482 971214113 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CS(=O)(=O)c1nnc(NC(=O)[C@@H](C(=O)[O-])C2CCCC2)[n-]1 ZINC001594178517 959060090 /nfs/dbraw/zinc/06/00/90/959060090.db2.gz KPQYLGDHBHRWCS-ZETCQYMHSA-N -2 1 316.339 0.038 20 0 DCADML Cc1cc(C(=O)N2NC(=O)C[C@H]2C)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC001463976248 1013185693 /nfs/dbraw/zinc/18/56/93/1013185693.db2.gz TYWKMXPXPRYNOH-ZCFIWIBFSA-N -2 1 303.278 0.010 20 0 DCADML Cc1[nH]nc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])c1[O-] ZINC001594441078 959267463 /nfs/dbraw/zinc/26/74/63/959267463.db2.gz KXAQUNZQCQBTDA-JTQLQIEISA-N -2 1 305.290 0.555 20 0 DCADML O=C(c1s[n-]c(=O)c1Cl)N1CC[C@H](c2nn[n-]n2)C1 ZINC001362824241 960046869 /nfs/dbraw/zinc/04/68/69/960046869.db2.gz VLXNNYVTMPACIY-BYPYZUCNSA-N -2 1 300.731 0.645 20 0 DCADML O=C(NCCN(Cc1n[nH]c(=O)[n-]1)C1CC1)c1ncccc1[O-] ZINC001377521726 960225944 /nfs/dbraw/zinc/22/59/44/960225944.db2.gz FHNQABOVDQYKKG-UHFFFAOYSA-N -2 1 318.337 0.005 20 0 DCADML COC[C@@](C)(NS(=O)(=O)c1cc(OC)ccc1[O-])C(=O)[O-] ZINC001571143424 961697785 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C[C@@H](CN1CCNC(=O)[C@H]1CC(=O)[O-])C(=O)c1ccc([O-])cc1 ZINC001592616352 978579218 /nfs/dbraw/zinc/57/92/18/978579218.db2.gz SZTWJJBKCQSHOV-GXFFZTMASA-N -2 1 320.345 0.486 20 0 DCADML CC[C@H](C)[C@H](NC(=O)CN1CCC[C@@H](CC(=O)[O-])C1)C(=O)[O-] ZINC001594890443 982283987 /nfs/dbraw/zinc/28/39/87/982283987.db2.gz HKKXWPQDEBWGBJ-MJVIPROJSA-N -2 1 314.382 0.789 20 0 DCADML CCOCCCN(C[C@@H](C)C(=O)[O-])C(=O)c1c[n-]ncc1=O ZINC001596911162 985912271 /nfs/dbraw/zinc/91/22/71/985912271.db2.gz FXKZWHKSJHMTEJ-SNVBAGLBSA-N -2 1 311.338 0.772 20 0 DCADML CCOCCCN(C[C@@H](C)C(=O)[O-])C(=O)c1cnncc1[O-] ZINC001596911162 985912283 /nfs/dbraw/zinc/91/22/83/985912283.db2.gz FXKZWHKSJHMTEJ-SNVBAGLBSA-N -2 1 311.338 0.772 20 0 DCADML C[C@H]1CN(CCC(=O)[O-])CCN1C(=O)N[C@H]1C[C@@H](C(=O)[O-])C1 ZINC001594519315 985949027 /nfs/dbraw/zinc/94/90/27/985949027.db2.gz RFWCEQRDCCXIDF-GARJFASQSA-N -2 1 313.354 0.040 20 0 DCADML COc1ccc([O-])c(S(=O)(=O)N(C)[C@H]2C[C@@H](C(=O)[O-])C2)c1 ZINC001599599632 993797543 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O=C([O-])CC[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1F ZINC001602024520 1168970854 /nfs/dbraw/zinc/97/08/54/1168970854.db2.gz CMLYNZBIXOUBNX-UHFFFAOYSA-N -3 1 309.246 0.416 20 0 DCADML O=C([O-])CNC(=O)C[N-]C(=O)C(F)(F)c1c(F)cccc1F ZINC001602065883 1168982360 /nfs/dbraw/zinc/98/23/60/1168982360.db2.gz IQNOZLGDODOKJG-UHFFFAOYSA-N -2 1 322.214 0.374 20 0 DCADML O=C([O-])c1ccc(C(=O)N2CCC(c3nn[n-]n3)CC2)s1 ZINC001602317233 1169055479 /nfs/dbraw/zinc/05/54/79/1169055479.db2.gz VPJVOKKDTPMVFA-UHFFFAOYSA-N -2 1 307.335 0.979 20 0 DCADML O=C([O-])c1ccc(C(=O)N2CCSC[C@@H]2c2nn[n-]n2)[nH]1 ZINC001602319628 1169058168 /nfs/dbraw/zinc/05/81/68/1169058168.db2.gz NREVPZCOYRVKKI-MRVPVSSYSA-N -2 1 308.323 0.156 20 0 DCADML C[C@@]1(NC(=O)CCn2cc[n-]c(=O)c2=O)CCCC[C@H]1C(=O)[O-] ZINC001604589752 1169624990 /nfs/dbraw/zinc/62/49/90/1169624990.db2.gz AENCPGDUDDUCIJ-ZUZCIYMTSA-N -2 1 323.349 0.076 20 0 DCADML Cc1ccc(S(=O)(=O)[N-]c2n[nH]cc2-c2nn[n-]n2)cn1 ZINC001605882251 1170021734 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20 0 DCADML Cc1cc(F)c(S(=O)(=O)[N-]C(C)(C)[C@H](O)C(=O)[O-])c(F)c1 ZINC001607662631 1170491025 /nfs/dbraw/zinc/49/10/25/1170491025.db2.gz FJAZWXBOCLEKMR-SNVBAGLBSA-N -2 1 323.317 0.776 20 0 DCADML O=C([O-])CSCCC(=O)N1CCSC[C@H]1c1nn[n-]n1 ZINC001608766076 1170752800 /nfs/dbraw/zinc/75/28/00/1170752800.db2.gz MNPLMTFXSBLDGD-ZETCQYMHSA-N -2 1 317.396 0.024 20 0 DCADML O=C([O-])Cc1cccc(C(=O)N2CCOC[C@@H]2c2nn[n-]n2)c1 ZINC001608783293 1170754169 /nfs/dbraw/zinc/75/41/69/1170754169.db2.gz GWLDSRLJEZEZDX-LLVKDONJSA-N -2 1 317.305 0.041 20 0 DCADML C[C@H]1C[C@@H](CO)N(C(=O)c2cc(S(=O)(=O)[O-])ccc2[O-])C1 ZINC001148917152 768051408 /nfs/dbraw/zinc/05/14/08/768051408.db2.gz MPAWIZKTTPZXRA-IUCAKERBSA-N -2 1 315.347 0.482 20 0 DCADML C[C@H]1OCC[C@H]1CNC(=O)c1cc(S(=O)(=O)[O-])ccc1[O-] ZINC001148926047 768061990 /nfs/dbraw/zinc/06/19/90/768061990.db2.gz ALBSOVQVONXMCH-BDAKNGLRSA-N -2 1 315.347 0.794 20 0 DCADML O=C(Nc1n[n-]c(C(F)(F)F)n1)c1c[n-]n2c1nccc2=O ZINC001116954765 765933160 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C[C@@H](CN(C)C(=O)Cc1ccccc1C(=O)[O-])c1nn[n-]n1 ZINC001589021453 955476088 /nfs/dbraw/zinc/47/60/88/955476088.db2.gz XMMQFMBMDXVBRZ-VIFPVBQESA-N -2 1 303.322 0.703 20 0 DCADML COCC[N@H+](CCC(=O)[O-])Cc1nc2c(c(=O)[nH]1)COCC2 ZINC001594011519 957005445 /nfs/dbraw/zinc/00/54/45/957005445.db2.gz YXQUTQXARKZILX-UHFFFAOYSA-N -2 1 311.338 0.178 20 0 DCADML COc1c(=O)[n-]c(=O)[nH]c1C(=O)N1C[C@H](C)C[C@@H](C(=O)[O-])C1 ZINC001594046212 957926759 /nfs/dbraw/zinc/92/67/59/957926759.db2.gz VUBIVDXXLSCBJT-RNFRBKRXSA-N -2 1 311.294 0.079 20 0 DCADML COc1cccc([C@H](NC(=O)CCc2nn[n-]n2)C(=O)[O-])c1 ZINC001571084230 961026873 /nfs/dbraw/zinc/02/68/73/961026873.db2.gz HBRQAVNUQFWBGP-LBPRGKRZSA-N -2 1 305.294 0.083 20 0 DCADML CSc1ncc(C(=O)N[C@H](CC(F)F)C(=O)[O-])c(=O)[n-]1 ZINC001571097067 961182584 /nfs/dbraw/zinc/18/25/84/961182584.db2.gz VRZYWGMQCTVTOO-RXMQYKEDSA-N -2 1 307.278 0.742 20 0 DCADML CC[C@H](C[N-]S(=O)(=O)N=[S@](C)(=O)C(C)(C)C)C(=O)[O-] ZINC001571122297 961450341 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CS(C)(=O)=NS(=O)(=O)[N-][C@@H](CC(=O)[O-])C1CCCC1 ZINC001599780584 992358777 /nfs/dbraw/zinc/35/87/77/992358777.db2.gz GSFCVNXAPBEEDV-VIFPVBQESA-N -2 1 312.413 0.582 20 0 DCADML CC(NCc1ccc(C(=O)[O-])cc1)=C1C(=O)[N-]C(=S)NC1=O ZINC001593296283 994696578 /nfs/dbraw/zinc/69/65/78/994696578.db2.gz LIJQTHCPGVZULB-UHFFFAOYSA-N -2 1 319.342 0.279 20 0 DCADML C[N-]S(=O)(=O)c1ccc(C(=O)OCC2(C(=O)[O-])CCC2)o1 ZINC001598673250 994794716 /nfs/dbraw/zinc/79/47/16/994794716.db2.gz UNVGJBPEFADLBD-UHFFFAOYSA-N -2 1 317.319 0.599 20 0 DCADML Cc1cc(C(=O)N2CC=C[C@@H]2CO)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC001455210710 1009585573 /nfs/dbraw/zinc/58/55/73/1009585573.db2.gz RBQHUAHYAXJJLI-MRVPVSSYSA-N -2 1 302.290 0.117 20 0 DCADML CO[C@H]1CC[C@H]1N(C)C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC001434416486 1009924981 /nfs/dbraw/zinc/92/49/81/1009924981.db2.gz YFNMVGUKFUZCPY-ZJUUUORDSA-N -2 1 318.333 0.994 20 0 DCADML Cc1oncc1CNC(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC001456358163 1011217740 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/nfs/dbraw/zinc/17/72/61/606177261.db2.gz ZLVJRVSWIIFWBV-UHFFFAOYSA-N -2 1 315.380 0.644 20 0 DCADML O=C(NC[C@H]1CCCN1Cc1n[nH]c(=O)[n-]1)c1ncccc1[O-] ZINC001027844008 660827525 /nfs/dbraw/zinc/82/75/25/660827525.db2.gz LCBNHDJVWWKFRU-SECBINFHSA-N -2 1 318.337 0.005 20 0 DCADML CCNC(=O)[N-][N-]S(=O)(=O)c1ccc(OC)cc1[N+](=O)[O-] ZINC000064940131 658178665 /nfs/dbraw/zinc/17/86/65/658178665.db2.gz JUVOPFLSNNOBJA-UHFFFAOYSA-N -2 1 318.311 0.116 20 0 DCADML COC(=O)[C@H]([N-]S(=O)(=O)CCCC(=O)[O-])c1cccs1 ZINC000737577248 667621420 /nfs/dbraw/zinc/62/14/20/667621420.db2.gz JEBDUDWBFNFPLR-SNVBAGLBSA-N -2 1 321.376 0.746 20 0 DCADML Cn1cnc(S(=O)(=O)[N-][C@@H]2CCC[C@@]2(C)C(=O)[O-])c1Cl ZINC000776635719 668879506 /nfs/dbraw/zinc/87/95/06/668879506.db2.gz RTSRNKLYTPNGRR-RDDDGLTNSA-N -2 1 321.786 0.995 20 0 DCADML CN(C)C(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@H]1C(=O)[O-] ZINC000849231832 670768248 /nfs/dbraw/zinc/76/82/48/670768248.db2.gz HYFGISHLJGLKDW-RQJHMYQMSA-N -2 1 311.260 0.264 20 0 DCADML CCNC(=O)N1CCC[C@@H]([N-]C(=O)C(F)(F)F)[C@@H]1C(=O)[O-] ZINC000849232486 670768283 /nfs/dbraw/zinc/76/82/83/670768283.db2.gz NQKLLMGUCKITSM-RNFRBKRXSA-N -2 1 311.260 0.312 20 0 DCADML CC(C)[C@H](CNC(=O)N=c1ccnc2n(C)[n-]cc1-2)C(=O)[O-] ZINC000846797497 672344605 /nfs/dbraw/zinc/34/46/05/672344605.db2.gz AXIFYFHKNFAFCB-VIFPVBQESA-N -2 1 305.338 0.820 20 0 DCADML O=C([O-])[C@H](NC(=O)c1ccc([O-])cc1F)[C@H](O)c1cccnc1 ZINC001574308354 1163692479 /nfs/dbraw/zinc/69/24/79/1163692479.db2.gz JFXDDBRKZZCZPT-CHWSQXEVSA-N -2 1 320.276 0.843 20 0 DCADML C[C@@H](C(=O)[O-])N(C)S(=O)(=O)c1ccc(-c2nn[n-]n2)s1 ZINC001589025287 1166628868 /nfs/dbraw/zinc/62/88/68/1166628868.db2.gz PQXWVOXIDKTCIF-YFKPBYRVSA-N -2 1 317.352 0.022 20 0 DCADML COC(=O)c1ccc(NC[C@@H](C)C(=O)[O-])c(-c2nnn[n-]2)n1 ZINC001591295515 1167203142 /nfs/dbraw/zinc/20/31/42/1167203142.db2.gz JHTJDAJHRIIXLS-ZCFIWIBFSA-N -2 1 306.282 0.181 20 0 DCADML COC(=O)c1ccc(NC[C@@H](C)C(=O)[O-])c(-c2nn[n-]n2)n1 ZINC001591295515 1167203152 /nfs/dbraw/zinc/20/31/52/1167203152.db2.gz JHTJDAJHRIIXLS-ZCFIWIBFSA-N -2 1 306.282 0.181 20 0 DCADML O=C([O-])[C@@]1(NCc2nc(-c3nn[n-]n3)cs2)CCSC1 ZINC001593273406 1167749501 /nfs/dbraw/zinc/74/95/01/1167749501.db2.gz GPDYJXXPGPFIGL-SNVBAGLBSA-N -2 1 312.380 0.373 20 0 DCADML Cc1cc(S(=O)(=O)[N-]Cc2nnc(C)s2)oc1C(=O)[O-] ZINC001600794704 1168298693 /nfs/dbraw/zinc/29/86/93/1168298693.db2.gz BQUOROYBZAEXQS-UHFFFAOYSA-N -2 1 317.348 0.925 20 0 DCADML Cc1sc(C)c(C(=O)[O-])c1NC(=O)NN1CC(=O)[N-]C1=O ZINC001600877937 1168493709 /nfs/dbraw/zinc/49/37/09/1168493709.db2.gz YALZUIVDEZDURY-UHFFFAOYSA-N -2 1 312.307 0.651 20 0 DCADML O=C([O-])c1cc2n(n1)CCC[C@@H]2NC(=O)CCCc1nn[n-]n1 ZINC001601272060 1168684611 /nfs/dbraw/zinc/68/46/11/1168684611.db2.gz NDFPZTKARNZJTH-QMMMGPOBSA-N -2 1 319.325 0.068 20 0 DCADML O=C([O-])c1ccn(CC(=O)Nc2nc(-c3ccco3)n[nH]2)n1 ZINC001601386237 1168729360 /nfs/dbraw/zinc/72/93/60/1168729360.db2.gz XTFXXSKFNWVMHD-UHFFFAOYSA-N -2 1 302.250 0.598 20 0 DCADML O=C([O-])C1(C(=O)Nc2ccc(OCc3nn[n-]n3)cc2)CC1 ZINC001601702920 1168820419 /nfs/dbraw/zinc/82/04/19/1168820419.db2.gz VKBLOVMFEZYDQL-UHFFFAOYSA-N -2 1 303.278 0.582 20 0 DCADML O=C([O-])C12CCC(C(=O)N3CCC[C@H](c4nn[n-]n4)C3)(CC1)C2 ZINC001601729934 1168836568 /nfs/dbraw/zinc/83/65/68/1168836568.db2.gz JZPXKDIVYZCIRP-ISAOAKOHSA-N -2 1 319.365 0.941 20 0 DCADML O=C([O-])C1=NO[C@@]2(CCN(C(=O)c3cccc([O-])c3F)C2)C1 ZINC001601742570 1168844868 /nfs/dbraw/zinc/84/48/68/1168844868.db2.gz IDGGRLZRVJOTJR-AWEZNQCLSA-N -2 1 308.265 0.977 20 0 DCADML O=C([O-])CCN(CC(=O)[O-])C(=O)[C@@H]1Cc2ccccc2CN1 ZINC001602003900 1168959005 /nfs/dbraw/zinc/95/90/05/1168959005.db2.gz KLFHFYSHSWDOFF-LBPRGKRZSA-N -2 1 306.318 0.089 20 0 DCADML O=C([O-])COCCNC(=O)NCc1ccc([O-])c(Cl)c1 ZINC001602079975 1168991399 /nfs/dbraw/zinc/99/13/99/1168991399.db2.gz SCPQNAKCHCVCGG-UHFFFAOYSA-N -2 1 302.714 0.946 20 0 DCADML O=C([O-])c1ccc(C(=O)N2CCC[C@@H](Cc3nn[n-]n3)C2)cn1 ZINC001602317974 1169058362 /nfs/dbraw/zinc/05/83/62/1169058362.db2.gz ITMTUTMFFSIKET-VIFPVBQESA-N -2 1 316.321 0.388 20 0 DCADML O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]CC1(C(F)(F)F)CC1 ZINC001602506707 1169100219 /nfs/dbraw/zinc/10/02/19/1169100219.db2.gz MTVHATLENSGVQV-UHFFFAOYSA-N -2 1 313.257 0.729 20 0 DCADML C[C@@H](C(=O)Nc1cccc(O)c1F)n1cnc(-c2nn[nH]n2)n1 ZINC001603030044 1169234292 /nfs/dbraw/zinc/23/42/92/1169234292.db2.gz OPITYVBFHIPAAP-LURJTMIESA-N -2 1 318.272 0.503 20 0 DCADML COC(=O)[C@H]([N-]S(=O)(=O)CC1(C(=O)[O-])CCC1)C1CC1 ZINC001606343011 1170163006 /nfs/dbraw/zinc/16/30/06/1170163006.db2.gz QRLDTCGGTCLSPD-SECBINFHSA-N -2 1 305.352 0.112 20 0 DCADML O=C(NCCc1n[n-]c(=S)o1)c1csc(-c2nn[n-]n2)c1 ZINC001606802788 1170295252 /nfs/dbraw/zinc/29/52/52/1170295252.db2.gz UMNVGVMGTDTGJT-UHFFFAOYSA-N -2 1 323.363 0.572 20 0 DCADML COC[C@H](NC(=O)c1ccc(C=CC(=O)[O-])o1)c1nn[n-]n1 ZINC001606812480 1170297672 /nfs/dbraw/zinc/29/76/72/1170297672.db2.gz GPDMOHDOAASLKV-WGAJWPLOSA-N -2 1 307.266 0.008 20 0 DCADML O=C([O-])CCS(=O)(=O)[N-]N=c1nc[nH]c2ccsc21 ZINC001608732684 1170746553 /nfs/dbraw/zinc/74/65/53/1170746553.db2.gz FUBRSYUFUKAIIK-UHFFFAOYSA-N -2 1 302.337 0.412 20 0 DCADML O=C([O-])Cc1occc1C(=O)N1CCSC[C@@H]1c1nn[n-]n1 ZINC001608793719 1170755259 /nfs/dbraw/zinc/75/52/59/1170755259.db2.gz MKCWLRVTDZEJFT-MRVPVSSYSA-N -2 1 323.334 0.350 20 0 DCADML O=C([O-])c1ncoc1CCC(=O)N1CCC[C@H](c2nn[n-]n2)C1 ZINC001609002162 1170783618 /nfs/dbraw/zinc/78/36/18/1170783618.db2.gz FXTSDIZBTGBJTP-QMMMGPOBSA-N -2 1 320.309 0.225 20 0 DCADML CC[C@H](C)[C@H](NC(=O)CN1C[C@@H](C(=O)[O-])CC[C@@H]1C)C(=O)[O-] ZINC001609900287 1171117979 /nfs/dbraw/zinc/11/79/79/1171117979.db2.gz OZVQPONGOMEAGM-ZPFDUUQYSA-N -2 1 314.382 0.787 20 0 DCADML CCCCC[C@@H](NC(=O)c1[nH]c(=O)[n-]c(=O)c1OC)C(=O)[O-] ZINC001609967044 1171128754 /nfs/dbraw/zinc/12/87/54/1171128754.db2.gz IMLLWTRBHMAGFV-SSDOTTSWSA-N -2 1 313.310 0.660 20 0 DCADML O=C([O-])Cc1n[nH]c([N-]S(=O)(=O)c2cccc(F)c2F)n1 ZINC001610798246 1171328073 /nfs/dbraw/zinc/32/80/73/1171328073.db2.gz BKBQJOKXQADZLO-UHFFFAOYSA-N -2 1 318.261 0.511 20 0 DCADML CC(C)N1CC(NC(=O)c2cc(S(=O)(=O)[O-])ccc2[O-])C1 ZINC001148927698 768061559 /nfs/dbraw/zinc/06/15/59/768061559.db2.gz RDJGVIIUZRSULN-UHFFFAOYSA-N -2 1 314.363 0.461 20 0 DCADML O=C(NCc1ncccc1O)c1cc(S(=O)(=O)[O-])ccc1[O-] ZINC001148927260 768062014 /nfs/dbraw/zinc/06/20/14/768062014.db2.gz KBKZUBWLMGSLJB-UHFFFAOYSA-N -2 1 324.314 0.670 20 0 DCADML O=C(NCc1n[nH]c(=O)[n-]1)c1cc(=O)c2cccc(O)c2[n-]1 ZINC001152681197 769622552 /nfs/dbraw/zinc/62/25/52/769622552.db2.gz GVQOLWAZBDNLJO-UHFFFAOYSA-N -2 1 301.262 0.400 20 0 DCADML COC[C@H](NC(=O)c1ccc2[n-]c(=S)oc2c1)c1nn[n-]n1 ZINC001155068050 770382790 /nfs/dbraw/zinc/38/27/90/770382790.db2.gz CYPJOZTYVNQVRQ-QMMMGPOBSA-N -2 1 320.334 0.747 20 0 DCADML CC(=O)c1ccnc(C(=O)NCCCC[P@](=O)([O-])O)c1 ZINC001184868949 771840255 /nfs/dbraw/zinc/84/02/55/771840255.db2.gz QLTISGQKTBHPIG-UHFFFAOYSA-N -2 1 300.251 0.972 20 0 DCADML Cc1ccc2nc(OC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-])[nH]c2c1 ZINC001226508378 775827869 /nfs/dbraw/zinc/82/78/69/775827869.db2.gz KFJMSCDDSMAMFK-CPCISQLKSA-N -2 1 322.273 0.313 20 0 DCADML Cc1cccc2nc(OC(=O)[C@H](O)COP(=O)([O-])[O-])[nH]c21 ZINC001227267276 775953447 /nfs/dbraw/zinc/95/34/47/775953447.db2.gz ANAMMFVLKRMJQX-MRVPVSSYSA-N -2 1 316.206 0.247 20 0 DCADML O=C([O-])CCCO[N-]C(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1 ZINC001601994176 1168954678 /nfs/dbraw/zinc/95/46/78/1168954678.db2.gz AIOXRLCIOKFJNL-ZETCQYMHSA-N -2 1 312.244 0.310 20 0 DCADML O=C([O-])C[C@@H]1CCCN(C(=O)CNC(=O)c2ncccc2[O-])C1 ZINC001594988641 951038182 /nfs/dbraw/zinc/03/81/82/951038182.db2.gz PXHBNHZXSQSRPH-JTQLQIEISA-N -2 1 321.333 0.230 20 0 DCADML O=C([O-])CN1CC[C@H](OC(=O)c2c([O-])cc(F)cc2F)C1=O ZINC001595082439 951697479 /nfs/dbraw/zinc/69/74/79/951697479.db2.gz QXUWHFBDPYTIEW-VIFPVBQESA-N -2 1 315.228 0.513 20 0 DCADML O=C([O-])Cn1cc(C(=O)NCc2ccc([O-])c(Cl)c2)nn1 ZINC001595143778 952104754 /nfs/dbraw/zinc/10/47/54/952104754.db2.gz VUQUXRMLZPNSFZ-UHFFFAOYSA-N -2 1 310.697 0.652 20 0 DCADML O=C([O-])C1=NO[C@@H](C(=O)NCCc2c(F)cc([O-])cc2F)C1 ZINC001594892977 954551022 /nfs/dbraw/zinc/55/10/22/954551022.db2.gz WYVVONRTANTGLD-LLVKDONJSA-N -2 1 314.244 0.559 20 0 DCADML C[C@@H](CC(=O)[O-])[N-]S(=O)(=O)c1ncccc1Br ZINC001589009738 955388236 /nfs/dbraw/zinc/38/82/36/955388236.db2.gz YXVQIRHURPLALH-LURJTMIESA-N -2 1 323.168 0.986 20 0 DCADML C[C@@H](CN(C)C(=O)C1(CC(=O)[O-])CCOCC1)c1nn[n-]n1 ZINC001589022126 955480722 /nfs/dbraw/zinc/48/07/22/955480722.db2.gz LAMXPXJTKUQWEN-VIFPVBQESA-N -2 1 311.342 0.033 20 0 DCADML O=C(CNC(=O)c1ncccc1[O-])[N-]OCc1cccnc1 ZINC001295260260 957667204 /nfs/dbraw/zinc/66/72/04/957667204.db2.gz SOQPZZZPMGMHKA-UHFFFAOYSA-N -2 1 302.290 0.160 20 0 DCADML Cc1cc(C(=O)N[C@H](C)c2ncc[nH]2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC001298476953 958620210 /nfs/dbraw/zinc/62/02/10/958620210.db2.gz FWWFQKRJWOXFJG-SSDOTTSWSA-N -2 1 314.305 0.959 20 0 DCADML 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/nfs/dbraw/zinc/37/24/63/416372463.db2.gz MAEDHLBOFWDKFC-UHFFFAOYSA-N -2 1 314.305 0.408 20 0 DCADML C[C@H]1C[C@H](C(=O)[O-])CN(C(=O)CNC(=O)c2ncccc2[O-])C1 ZINC000422582978 416440178 /nfs/dbraw/zinc/44/01/78/416440178.db2.gz BOYONQRMEWXKPO-UWVGGRQHSA-N -2 1 321.333 0.086 20 0 DCADML COC[C@@H]([N-]S(=O)(=O)c1n[nH]cc1C(=O)[O-])c1ccco1 ZINC000521869746 417032731 /nfs/dbraw/zinc/03/27/31/417032731.db2.gz OUPFBPBVYCIISQ-MRVPVSSYSA-N -2 1 315.307 0.367 20 0 DCADML CC[C@@H](C(=O)[O-])N(C)C(=O)Cc1c(C)nc2cc(=O)[n-]n2c1C ZINC000653462046 418079878 /nfs/dbraw/zinc/07/98/78/418079878.db2.gz QKOKELKBZWQTEB-NSHDSACASA-N -2 1 320.349 0.916 20 0 DCADML C[C@H](C(=O)N(C)C)S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1F ZINC000650420344 418309881 /nfs/dbraw/zinc/30/98/81/418309881.db2.gz MWDFCRXBZCBJCG-SSDOTTSWSA-N -2 1 318.326 0.742 20 0 DCADML C[N-]S(=O)(=O)c1cc(C(=O)N[C@@H](C(=O)[O-])C(C)C)co1 ZINC000582062457 333195934 /nfs/dbraw/zinc/19/59/34/333195934.db2.gz KDWNYHYAGVWBHD-SECBINFHSA-N -2 1 304.324 0.027 20 0 DCADML C[C@H]([N-]S(=O)(=O)c1cn(C)nc1C(F)(F)F)C(=O)[O-] ZINC000583691514 336952093 /nfs/dbraw/zinc/95/20/93/336952093.db2.gz WMKGCLRJVHEBIX-BYPYZUCNSA-N -2 1 301.246 0.190 20 0 DCADML Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000577492270 341912388 /nfs/dbraw/zinc/91/23/88/341912388.db2.gz KKKMRSJZTOAPKN-LLVKDONJSA-N -2 1 318.333 0.670 20 0 DCADML Cc1cc(C(=O)NC2CCOCC2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000266805526 526264926 /nfs/dbraw/zinc/26/49/26/526264926.db2.gz GFAMTWSGFVYNMW-UHFFFAOYSA-N -2 1 304.306 0.653 20 0 DCADML Cc1ccc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)nc2)cn1 ZINC000822259323 607259159 /nfs/dbraw/zinc/25/91/59/607259159.db2.gz ULOOOQIMIAZNMW-UHFFFAOYSA-N -2 1 317.334 0.766 20 0 DCADML O=S(=O)([N-]c1ccc(F)cn1)c1ccc(-c2nnn[n-]2)nc1 ZINC000738341019 598607910 /nfs/dbraw/zinc/60/79/10/598607910.db2.gz CENAIPLGPRFOTI-UHFFFAOYSA-N -2 1 321.297 0.597 20 0 DCADML O=S(=O)([N-]c1ccc(F)cn1)c1ccc(-c2nn[n-]n2)nc1 ZINC000738341019 598607912 /nfs/dbraw/zinc/60/79/12/598607912.db2.gz CENAIPLGPRFOTI-UHFFFAOYSA-N -2 1 321.297 0.597 20 0 DCADML Cc1ccc(S(=O)(=O)[N-]c2n[nH]cc2-c2nn[n-]n2)cc1F ZINC000826292736 607460539 /nfs/dbraw/zinc/46/05/39/607460539.db2.gz JTCPMHNMSFLCCR-UHFFFAOYSA-N -2 1 323.313 0.838 20 0 DCADML CCN(CC(=O)[O-])C(=O)c1cc(C)c2c(=O)[n-]c(=O)nc-2[n-]1 ZINC000829628725 600931102 /nfs/dbraw/zinc/93/11/02/600931102.db2.gz XNYBIGUFHVIHPR-UHFFFAOYSA-N -3 1 306.278 0.291 20 0 DCADML C[N-]S(=O)(=O)c1ccc(C(=O)N[C@H](CC(=O)[O-])C2CC2)o1 ZINC000767071917 601541690 /nfs/dbraw/zinc/54/16/90/601541690.db2.gz FVBAIIKKHOFFIB-MRVPVSSYSA-N -2 1 316.335 0.171 20 0 DCADML O=C([O-])C[C@@H](NC(=O)c1nc2ccccc2c(=O)[n-]1)C1CC1 ZINC000833200147 601548719 /nfs/dbraw/zinc/54/87/19/601548719.db2.gz LLQBSGMEJNAPAJ-LLVKDONJSA-N -2 1 301.302 0.906 20 0 DCADML CSc1nc(=O)[n-]c(C)c1C(=O)N1CCN(C(=O)[O-])CC1 ZINC000829777687 603441330 /nfs/dbraw/zinc/44/13/30/603441330.db2.gz KDOJJVQMODZZAG-UHFFFAOYSA-N -2 1 312.351 0.648 20 0 DCADML O=C([O-])Nc1ccc(C(=O)N2CCN3C(=O)NC[C@@H]3C2)c([O-])c1 ZINC000832828308 603841870 /nfs/dbraw/zinc/84/18/70/603841870.db2.gz DUKIHZQKXDLKII-SECBINFHSA-N -2 1 320.305 0.332 20 0 DCADML CCC[C@H](NC(=O)[C@@]1(F)CCN(C(=O)[O-])C1)c1nn[n-]n1 ZINC000826745067 604002835 /nfs/dbraw/zinc/00/28/35/604002835.db2.gz UPCFZSJKNJFMCG-WRWORJQWSA-N -2 1 300.294 0.249 20 0 DCADML O=C([O-])N1CC([N-]S(=O)(=O)c2ccc(F)c(F)c2F)C1 ZINC000740490777 604414063 /nfs/dbraw/zinc/41/40/63/604414063.db2.gz VKZHUQZWIKQYDF-UHFFFAOYSA-N -2 1 310.253 0.744 20 0 DCADML CC(C)C[C@@H](NC(=O)[O-])C(=O)N1CCC[C@@H](c2nn[n-]n2)C1 ZINC000833479991 605142892 /nfs/dbraw/zinc/14/28/92/605142892.db2.gz PCWYIGNITUAFIN-NXEZZACHSA-N -2 1 310.358 0.588 20 0 DCADML O=C([O-])Nc1ccc(C(=O)N[C@@H]2CCCCNC2=O)c([O-])c1 ZINC000834255189 605641156 /nfs/dbraw/zinc/64/11/56/605641156.db2.gz GUDWOBFOIZTIAZ-SNVBAGLBSA-N -2 1 307.306 0.881 20 0 DCADML Cn1cnc(S(=O)(=O)[N-]C[C@H](NC(=O)[O-])C2CC2)c1Cl ZINC000833958154 605805066 /nfs/dbraw/zinc/80/50/66/605805066.db2.gz CFMLFGWSZCHJAC-ZETCQYMHSA-N -2 1 322.774 0.398 20 0 DCADML Cc1cc([N-]S(=O)(=O)c2ccc(-c3nnn[n-]3)nc2)no1 ZINC000822209802 606180951 /nfs/dbraw/zinc/18/09/51/606180951.db2.gz XYEHAYISYSQJLN-UHFFFAOYSA-N -2 1 307.295 0.359 20 0 DCADML Cc1cc([N-]S(=O)(=O)c2ccc(-c3nn[n-]n3)nc2)no1 ZINC000822209802 606180953 /nfs/dbraw/zinc/18/09/53/606180953.db2.gz XYEHAYISYSQJLN-UHFFFAOYSA-N -2 1 307.295 0.359 20 0 DCADML Cc1ccc(S(=O)(=O)[N-]c2nn(C)cc2-c2nnn[n-]2)o1 ZINC000826292842 608294854 /nfs/dbraw/zinc/29/48/54/608294854.db2.gz OHNPISXTWRKXMO-UHFFFAOYSA-N -2 1 309.311 0.302 20 0 DCADML Cc1ccc(S(=O)(=O)[N-]c2nn(C)cc2-c2nn[n-]n2)o1 ZINC000826292842 608294855 /nfs/dbraw/zinc/29/48/55/608294855.db2.gz OHNPISXTWRKXMO-UHFFFAOYSA-N -2 1 309.311 0.302 20 0 DCADML O=C([O-])[C@@H]1COCCN1C(=O)c1ncc2ccccc2c1[O-] ZINC000909055237 663780083 /nfs/dbraw/zinc/78/00/83/663780083.db2.gz DDXUFEGBIANKMO-NSHDSACASA-N -2 1 302.286 0.866 20 0 DCADML CCC(=O)[N-][N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000058061702 664469146 /nfs/dbraw/zinc/46/91/46/664469146.db2.gz VAORAZZXOPNMKC-UHFFFAOYSA-N -2 1 307.715 0.968 20 0 DCADML O=C([O-])[C@H]1[C@@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)C1CCC1 ZINC000851701356 671017848 /nfs/dbraw/zinc/01/78/48/671017848.db2.gz UVXDFMRLHZOYMU-DTWKUNHWSA-N -2 1 322.283 0.909 20 0 DCADML O=C([O-])[C@H]1[C@H]([N-]C(=O)C(F)(F)F)CCCN1C(=O)C1CC1 ZINC000851699853 671018078 /nfs/dbraw/zinc/01/80/78/671018078.db2.gz ICKKDKIJTKFUPR-HTQZYQBOSA-N -2 1 308.256 0.519 20 0 DCADML COC(=O)c1oc(S(=O)(=O)[N-]C/C=C/C(=O)[O-])cc1C ZINC000853068161 671205748 /nfs/dbraw/zinc/20/57/48/671205748.db2.gz QHTNNLOGDOXRLI-ONEGZZNKSA-N -2 1 303.292 0.294 20 0 DCADML Cc1ccc(NC(=O)CCn2cc[n-]c(=O)c2=O)cc1C(=O)[O-] ZINC000832942540 671745284 /nfs/dbraw/zinc/74/52/84/671745284.db2.gz IDZNYJNYUGMNTQ-UHFFFAOYSA-N -2 1 317.301 0.572 20 0 DCADML C[C@]1(C(=O)[O-])CCC[C@H]1[N-]S(=O)(=O)c1c[nH]nc1Cl ZINC000837290013 671854694 /nfs/dbraw/zinc/85/46/94/671854694.db2.gz KLDKCBKRLSOCAF-XCBNKYQSSA-N -2 1 307.759 0.985 20 0 DCADML CS(=O)(=O)[N-]c1cc(F)ccc1NC(=O)COCC(=O)[O-] ZINC000843330538 672084053 /nfs/dbraw/zinc/08/40/53/672084053.db2.gz MYWFGVGSMQKVTK-UHFFFAOYSA-N -2 1 320.298 0.237 20 0 DCADML CC[C@@H]([N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1F)C(N)=O ZINC000379282755 685235948 /nfs/dbraw/zinc/23/59/48/685235948.db2.gz DZMJBHWKXVNNAB-SSDOTTSWSA-N -2 1 322.289 0.205 20 0 DCADML CC(C)CN(Cc1nn[n-]n1)C(=O)[C@@H]1CSCN1C(=O)[O-] ZINC001573516057 1163454390 /nfs/dbraw/zinc/45/43/90/1163454390.db2.gz ITWZECZBNCABRG-QMMMGPOBSA-N -2 1 314.371 0.237 20 0 DCADML CCOc1ccc(NC(=O)CCc2nn[n-]n2)c(C(=O)[O-])c1 ZINC001573807017 1163558737 /nfs/dbraw/zinc/55/87/37/1163558737.db2.gz SNFKMUROIDALJX-UHFFFAOYSA-N -2 1 305.294 0.868 20 0 DCADML C[C@@H]([N-]S(=O)(=O)c1ccc(-c2nn[n-]n2)o1)C(F)(F)F ZINC001589975438 1166733487 /nfs/dbraw/zinc/73/34/87/1166733487.db2.gz JJTWGDPIOZGTAS-SCSAIBSYSA-N -2 1 311.245 0.689 20 0 DCADML CCn1ncc(-c2nn[n-]n2)c1[N-]S(=O)(=O)c1ccoc1 ZINC001590965829 1167062458 /nfs/dbraw/zinc/06/24/58/1167062458.db2.gz MWFKEDVBQILPEQ-UHFFFAOYSA-N -2 1 309.311 0.477 20 0 DCADML Cc1[nH]nc([N-]S(=O)(=O)c2ccc(C)nc2)c1-c1nn[n-]n1 ZINC001592194075 1167476488 /nfs/dbraw/zinc/47/64/88/1167476488.db2.gz OGQJICUEKHJUQY-UHFFFAOYSA-N -2 1 320.338 0.402 20 0 DCADML Cc1c([N-]S(=O)(=O)c2n[nH]cc2C(=O)[O-])[nH]nc1C1CC1 ZINC001600009915 1168089573 /nfs/dbraw/zinc/08/95/73/1168089573.db2.gz SULMPECUDNJDCC-UHFFFAOYSA-N -2 1 311.323 0.818 20 0 DCADML Cc1cc(C=O)c([O-])c(C(=O)NC[C@@H](C(=O)[O-])[C@@H]2CCOC2)c1 ZINC001600186517 1168132178 /nfs/dbraw/zinc/13/21/78/1168132178.db2.gz WZBZFEXVMFRBLA-ZWNOBZJWSA-N -2 1 321.329 0.980 20 0 DCADML Cc1cc(F)c(S(=O)(=O)[N-][C@H]2CCO[C@H]2C(=O)[O-])c(F)c1 ZINC001600227936 1168141616 /nfs/dbraw/zinc/14/16/16/1168141616.db2.gz ZDQSXDVCCFEFKS-VHSXEESVSA-N -2 1 321.301 0.794 20 0 DCADML Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)NC[C@H](F)C(=O)[O-] ZINC001600723239 1168262915 /nfs/dbraw/zinc/26/29/15/1168262915.db2.gz QPLCLPZQRFVNAO-VIFPVBQESA-N -2 1 310.285 0.133 20 0 DCADML Cc1oc(C(=O)[O-])cc1C(=O)N1CCC[C@@H](Cc2nn[n-]n2)C1 ZINC001600824214 1168476644 /nfs/dbraw/zinc/47/66/44/1168476644.db2.gz HQXWBHRRDJDOJA-VIFPVBQESA-N -2 1 319.321 0.894 20 0 DCADML O=C([O-])CCCc1csc(NC(=O)CCc2nn[n-]n2)n1 ZINC001601999871 1168956760 /nfs/dbraw/zinc/95/67/60/1168956760.db2.gz QFTXKDUNLIPUEN-UHFFFAOYSA-N -2 1 310.339 0.635 20 0 DCADML O=C([O-])c1ccc(C=CC(=O)N2CCC(c3nn[n-]n3)CC2)o1 ZINC001602331734 1169061403 /nfs/dbraw/zinc/06/14/03/1169061403.db2.gz QPLZFSSHOFMFMK-RQOWECAXSA-N -2 1 317.305 0.910 20 0 DCADML CC(C)(C(=O)[O-])n1ccc([N-]S(=O)(=O)N2CCCCC2)n1 ZINC001603293986 1169287574 /nfs/dbraw/zinc/28/75/74/1169287574.db2.gz TVWDEEQHGXVDJR-UHFFFAOYSA-N -2 1 316.383 0.845 20 0 DCADML C[C@@H](CC(=O)[O-])CC(=O)N[C@H](c1nn[n-]n1)c1ccccc1 ZINC001604105143 1169493609 /nfs/dbraw/zinc/49/36/09/1169493609.db2.gz OEFGYBHPBOKNHD-RNCFNFMXSA-N -2 1 303.322 0.906 20 0 DCADML C[C@H]1C[C@@H]([N-]S(=O)(=O)c2cc(C(=O)[O-])no2)c2nccn21 ZINC001604676345 1169651580 /nfs/dbraw/zinc/65/15/80/1169651580.db2.gz INOJNJQPSZTEHD-NKWVEPMBSA-N -2 1 312.307 0.554 20 0 DCADML CC[C@H](C(=O)[O-])C(=O)Nc1cc(S(N)(=O)=O)ccc1[O-] ZINC001604879264 1169727861 /nfs/dbraw/zinc/72/78/61/1169727861.db2.gz PEZFETQFIYHZJL-ZETCQYMHSA-N -2 1 302.308 0.089 20 0 DCADML CCC(CC)N1C[C@@H](C(=O)[N-]OCCCC(=O)[O-])CC1=O ZINC001605017931 1169779870 /nfs/dbraw/zinc/77/98/70/1169779870.db2.gz RARBJKWNHNDVMZ-JTQLQIEISA-N -2 1 300.355 0.936 20 0 DCADML CCOC(=O)c1nc(CNC(=O)[C@@H]2CCC[C@H](C(=O)[O-])C2)n[n-]1 ZINC001605581510 1169964295 /nfs/dbraw/zinc/96/42/95/1169964295.db2.gz XOVBYMQCYLYNNE-BDAKNGLRSA-N -2 1 324.337 0.489 20 0 DCADML CCOC(=O)c1n[n-]c(CNC(=O)[C@@H]2CCC[C@H](C(=O)[O-])C2)n1 ZINC001605581510 1169964300 /nfs/dbraw/zinc/96/43/00/1169964300.db2.gz XOVBYMQCYLYNNE-BDAKNGLRSA-N -2 1 324.337 0.489 20 0 DCADML COC(=O)[C@@H]([N-]S(=O)(=O)CC1(C(=O)[O-])CCC1)C1CC1 ZINC001606343012 1170163351 /nfs/dbraw/zinc/16/33/51/1170163351.db2.gz QRLDTCGGTCLSPD-VIFPVBQESA-N -2 1 305.352 0.112 20 0 DCADML O=C([O-])[C@@H]1CCN(c2c3ccccc3nnc2-c2nnn[n-]2)C1 ZINC001606959676 1170338179 /nfs/dbraw/zinc/33/81/79/1170338179.db2.gz DJCBQEQUQGSZBV-MRVPVSSYSA-N -2 1 311.305 0.721 20 0 DCADML O=C([O-])[C@@H]1CCN(c2c3ccccc3nnc2-c2nn[n-]n2)C1 ZINC001606959676 1170338183 /nfs/dbraw/zinc/33/81/83/1170338183.db2.gz DJCBQEQUQGSZBV-MRVPVSSYSA-N -2 1 311.305 0.721 20 0 DCADML Cc1nnc([C@@H](C)[N-]S(=O)(=O)c2cc(C(=O)[O-])ccn2)o1 ZINC001608012817 1170548054 /nfs/dbraw/zinc/54/80/54/1170548054.db2.gz BSDRCDANYIDWAF-ZCFIWIBFSA-N -2 1 312.307 0.511 20 0 DCADML O=C([O-])C1(CS(=O)(=O)[N-]N=c2nccc[nH]2)CCCC1 ZINC001608574842 1170705300 /nfs/dbraw/zinc/70/53/00/1170705300.db2.gz UNGJSZOIUNJDDN-UHFFFAOYSA-N -2 1 300.340 0.368 20 0 DCADML C[N-]S(=O)(=O)c1cc(C(=O)N2CCC[C@@]2(C)C(=O)[O-])co1 ZINC001610148827 1171177267 /nfs/dbraw/zinc/17/72/67/1171177267.db2.gz RISFPKGTARPVCO-LBPRGKRZSA-N -2 1 316.335 0.267 20 0 DCADML Cc1nn(CC(=O)[O-])c(C)c1CNC(=O)c1cncc([O-])c1 ZINC001610570444 1171256560 /nfs/dbraw/zinc/25/65/60/1171256560.db2.gz YSEDLUUFAKPSMG-UHFFFAOYSA-N -2 1 304.306 0.615 20 0 DCADML Cn1nccc1[C@@H]([N-]C(=O)C(F)(F)c1nccs1)C(=O)[O-] ZINC001610615733 1171269567 /nfs/dbraw/zinc/26/95/67/1171269567.db2.gz GQOIPEVGKYMJCF-SSDOTTSWSA-N -2 1 316.289 0.911 20 0 DCADML O=C([O-])C[C@H]1COCCN1C(=O)c1ccc2n[n-]c(=S)n2c1 ZINC001610765178 1171317409 /nfs/dbraw/zinc/31/74/09/1171317409.db2.gz YYQWTPPPXBYTGC-VIFPVBQESA-N -2 1 322.346 0.334 20 0 DCADML CCOC(=O)c1c[n-]c(NC(=O)c2c[n-]n3c2nccc3=O)n1 ZINC001629328067 1171545121 /nfs/dbraw/zinc/54/51/21/1171545121.db2.gz CEHFVLUENUMUQN-UHFFFAOYSA-N -2 1 316.277 0.175 20 0 DCADML COC[C@@H](NC(=O)c1ccc2oc(=S)[n-]c2c1)c1nn[n-]n1 ZINC001644688724 1172014825 /nfs/dbraw/zinc/01/48/25/1172014825.db2.gz FAZPVCPOUDOILK-MRVPVSSYSA-N -2 1 320.334 0.747 20 0 DCADML O=P([O-])([O-])C1(Nc2c[n+]([O-])ccn2)Cc2ccccc2C1 ZINC001167933211 748616149 /nfs/dbraw/zinc/61/61/49/748616149.db2.gz GSHOCCAELYWSJK-UHFFFAOYSA-N -2 1 307.246 0.800 20 0 DCADML COCC1(NC(=O)c2cc(S(=O)(=O)[O-])ccc2[O-])CCC1 ZINC001148928192 768061760 /nfs/dbraw/zinc/06/17/60/768061760.db2.gz XVHPGOLMZDSJDD-UHFFFAOYSA-N -2 1 315.347 0.938 20 0 DCADML O=C([O-])C[C@@H](C(=O)Oc1nc2sccc2[n-]1)[C@H](O)C(=O)[O-] ZINC001234849037 769720752 /nfs/dbraw/zinc/72/07/52/769720752.db2.gz XKDPIXQTIOFUSQ-FBCQKBJTSA-N -3 1 314.275 0.066 20 0 DCADML O=C([O-])C[C@@H](C(=O)Oc1nc2sccc2[nH]1)[C@H](O)C(=O)[O-] ZINC001234849037 769720762 /nfs/dbraw/zinc/72/07/62/769720762.db2.gz XKDPIXQTIOFUSQ-FBCQKBJTSA-N -2 1 314.275 0.066 20 0 DCADML Cn1ccc(C(=O)Nc2[nH]c(=O)[n-]c(=O)c2N=O)c1CC(=O)[O-] ZINC001177363964 770431266 /nfs/dbraw/zinc/43/12/66/770431266.db2.gz ZMYDRVDDZATZER-UHFFFAOYSA-N -2 1 321.249 0.504 20 0 DCADML O=C([O-])C(F)(F)C(F)(F)C(=O)[N-]CCN1CCC(F)(F)C1 ZINC001180176585 771068570 /nfs/dbraw/zinc/06/85/70/771068570.db2.gz HXOVFBFYJXOVHH-UHFFFAOYSA-N -2 1 322.205 0.799 20 0 DCADML COC(=O)c1ccc([O-])c(C(=O)N=c2[n-]cnn3cccc23)c1 ZINC001192376119 772911189 /nfs/dbraw/zinc/91/11/89/772911189.db2.gz AEZRJFCEVFPYPM-UHFFFAOYSA-N -2 1 312.285 0.896 20 0 DCADML CC1(C)OC[C@H](CCOc2[n-]c(=O)nc3c(=O)[n-]c(=O)[nH]c23)O1 ZINC001226887950 775891426 /nfs/dbraw/zinc/89/14/26/775891426.db2.gz LCKZFYRDCSJHMK-LURJTMIESA-N -2 1 324.293 0.457 20 0 DCADML Cc1cccc2nc(OC(=O)[C@@H](CC(=O)[O-])[C@H](O)C(=O)[O-])[nH]c21 ZINC001227267834 775953642 /nfs/dbraw/zinc/95/36/42/775953642.db2.gz IYRYMJCYAGCHQN-CPCISQLKSA-N -2 1 322.273 0.313 20 0 DCADML O=S(=O)([O-])C[N-]S(=O)(=O)c1ccc(F)c(F)c1F ZINC001259081749 946910926 /nfs/dbraw/zinc/91/09/26/946910926.db2.gz NYKJYTTZQYNLKG-UHFFFAOYSA-N -2 1 305.255 0.228 20 0 DCADML O=C([O-])C1(C(=O)N2CCO[C@@H](c3nn[n-]n3)C2)CCCCCC1 ZINC001594849402 954167443 /nfs/dbraw/zinc/16/74/43/954167443.db2.gz PTJWYJUVMDDABI-SNVBAGLBSA-N -2 1 323.353 0.525 20 0 DCADML CNS(=O)(=O)c1ccc([O-])c(NC(=O)CCCC(=O)[O-])c1 ZINC001593801328 954850560 /nfs/dbraw/zinc/85/05/60/954850560.db2.gz MBTJXMABJAAJND-UHFFFAOYSA-N -2 1 316.335 0.494 20 0 DCADML O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]C[C@H]1CCCC1(F)F ZINC000389658361 972236990 /nfs/dbraw/zinc/23/69/90/972236990.db2.gz AZCFJCOFSUNYTM-ZCFIWIBFSA-N -2 1 309.294 0.822 20 0 DCADML Cc1cc(S(=O)(=O)[N-]C2(C(=O)[O-])CCOCC2)sn1 ZINC001594329185 958201612 /nfs/dbraw/zinc/20/16/12/958201612.db2.gz PQVCYEAPXXFHPH-UHFFFAOYSA-N -2 1 306.365 0.364 20 0 DCADML COc1ccc([O-])c(S(=O)(=O)N(CC(=O)[O-])CC2CC2)c1 ZINC001594105835 958465593 /nfs/dbraw/zinc/46/55/93/958465593.db2.gz OJRQZUJWCXTREU-UHFFFAOYSA-N -2 1 315.347 0.886 20 0 DCADML Cc1[nH]c(=O)[n-]c(=S)c1C(=O)N1C[C@H](C)C[C@@H](C(=O)[O-])C1 ZINC001594247586 959592953 /nfs/dbraw/zinc/59/29/53/959592953.db2.gz MSOQIICPJJUDCQ-HTRCEHHLSA-N -2 1 311.363 0.962 20 0 DCADML O=C([O-])C[C@@H](NC(=O)CCCc1nn[n-]n1)c1ccncc1 ZINC001571085409 961052648 /nfs/dbraw/zinc/05/26/48/961052648.db2.gz OSGNVBRNESXKAN-SNVBAGLBSA-N -2 1 304.310 0.250 20 0 DCADML CC(C)[C@H](C(=O)[O-])C(=O)OCC(=O)[N-]C(=O)c1ccccc1 ZINC001588812261 961525310 /nfs/dbraw/zinc/52/53/10/961525310.db2.gz DLEJWFMKGVXRIC-GFCCVEGCSA-N -2 1 307.302 0.843 20 0 DCADML CC(C)(C)[S@@](C)(=O)=NS(=O)(=O)[N-][C@H](CCF)C(=O)[O-] ZINC001571138170 961631860 /nfs/dbraw/zinc/63/18/60/961631860.db2.gz UTTYCOOFYGFGSH-LWESTGQBSA-N -2 1 318.392 0.530 20 0 DCADML COCCN(CC(=O)[O-])S(=O)(=O)c1cc(OC)ccc1[O-] ZINC001571143006 961685008 /nfs/dbraw/zinc/68/50/08/961685008.db2.gz HQVHWAHEUCKDNI-UHFFFAOYSA-N -2 1 319.335 0.123 20 0 DCADML CSc1nc(CNC(=O)c2ccc(C(=O)[O-])cn2)cc(=O)[n-]1 ZINC001571145969 961746135 /nfs/dbraw/zinc/74/61/35/961746135.db2.gz PJGOSJMINSUPSE-UHFFFAOYSA-N -2 1 320.330 0.927 20 0 DCADML COC[C@]1(C(=O)[O-])CN(Cc2ccc([O-])c(F)c2F)CCO1 ZINC001604564720 973627253 /nfs/dbraw/zinc/62/72/53/973627253.db2.gz NYQMDRSJOOEJEN-AWEZNQCLSA-N -2 1 317.288 0.972 20 0 DCADML O=C([O-])c1ccc(C(=O)N2CCC(c3nn[n-]n3)CC2)nc1 ZINC001606471250 973945643 /nfs/dbraw/zinc/94/56/43/973945643.db2.gz KPJGAHDOYLVMOI-UHFFFAOYSA-N -2 1 302.294 0.313 20 0 DCADML CC[C@H](CS(=O)(=O)[N-]c1cnn(C(C)(C)C(=O)[O-])c1)OC ZINC001595202296 979952894 /nfs/dbraw/zinc/95/28/94/979952894.db2.gz FXXRISAQIIAKNQ-SNVBAGLBSA-N -2 1 319.383 0.870 20 0 DCADML Cc1[nH]c(C(=O)N2CC[C@H](c3nn[n-]n3)C2)c(C)c1C(=O)[O-] ZINC001574113680 983171919 /nfs/dbraw/zinc/17/19/19/983171919.db2.gz QONSSMUUSRTVCR-QMMMGPOBSA-N -2 1 304.310 0.473 20 0 DCADML C[C@H]1CN(C(=O)N=c2ccnc3n(C)[n-]cc2-3)C[C@@H](C(=O)[O-])O1 ZINC001599917108 985074002 /nfs/dbraw/zinc/07/40/02/985074002.db2.gz FFIAJIBWNQWSBL-KWQFWETISA-N -2 1 319.321 0.048 20 0 DCADML Cc1[nH]c(=O)[n-]c(=S)c1C(=O)NC[C@@]1(C(=O)[O-])CCOC1 ZINC001599941211 985456623 /nfs/dbraw/zinc/45/66/23/985456623.db2.gz DESDUQHWUIXTJZ-LBPRGKRZSA-N -2 1 313.335 0.000 20 0 DCADML C[C@@H]1CN(CCC(=O)[O-])CCN1C(=O)N[C@H]1C[C@@H](C(=O)[O-])C1 ZINC001594519316 985951140 /nfs/dbraw/zinc/95/11/40/985951140.db2.gz RFWCEQRDCCXIDF-MXWKQRLJSA-N -2 1 313.354 0.040 20 0 DCADML CSCC[C@H](NC(=O)c1ccc(C(=O)[O-])n1C)c1nn[n-]n1 ZINC001599801342 988182164 /nfs/dbraw/zinc/18/21/64/988182164.db2.gz AHQUCJZGJARZIS-ZETCQYMHSA-N -2 1 324.366 0.461 20 0 DCADML C[C@@H](CNc1ncc(C(=O)[O-])cn1)NC(=O)c1ncccc1[O-] ZINC001599836859 988756978 /nfs/dbraw/zinc/75/69/78/988756978.db2.gz YGZNRUCBZPWWKF-QMMMGPOBSA-N -2 1 317.305 0.506 20 0 DCADML CN(CCC(=O)[O-])[C@H]1CCN(c2sccc2C(=O)[O-])C1=O ZINC001598469761 992007299 /nfs/dbraw/zinc/00/72/99/992007299.db2.gz VCGGQXHKPCAPEM-VIFPVBQESA-N -2 1 312.347 0.958 20 0 DCADML COc1ccc([O-])c(S(=O)(=O)N2CC[C@@H](C(=O)[O-])C2)c1 ZINC001599599629 993796402 /nfs/dbraw/zinc/79/64/02/993796402.db2.gz MXRRRDGWKDCHIP-MRVPVSSYSA-N -2 1 301.320 0.496 20 0 DCADML C[N-]S(=O)(=O)c1ccc(C(=O)N(OC)[C@@H](C)CC(=O)[O-])o1 ZINC001598674948 994825919 /nfs/dbraw/zinc/82/59/19/994825919.db2.gz SXRZVBHWDTUGCX-ZETCQYMHSA-N -2 1 320.323 0.055 20 0 DCADML COC(=O)[C@@H]1CC[C@@H](C(=O)[O-])N(C(=O)c2cncc([O-])c2)C1 ZINC001598774512 995915980 /nfs/dbraw/zinc/91/59/80/995915980.db2.gz DOKQUPOWLDEQMM-KCJUWKMLSA-N -2 1 308.290 0.266 20 0 DCADML CO[C@]1(C(=O)[O-])CCN(C(=O)c2cc(C)cc(C=O)c2[O-])C1 ZINC001599073609 996818340 /nfs/dbraw/zinc/81/83/40/996818340.db2.gz OOHSMMWOPVILEN-OAHLLOKOSA-N -2 1 307.302 0.829 20 0 DCADML COc1cc(OC)cc([C@@H](OC(=O)c2cn[n-]n2)C(=O)[O-])c1 ZINC001599451955 998118601 /nfs/dbraw/zinc/11/86/01/998118601.db2.gz CRQHMCMVSGTJLI-LLVKDONJSA-N -2 1 307.262 0.805 20 0 DCADML COC[C@](C)(CC(=O)[O-])[N-]S(=O)(=O)c1c[nH]nc1Cl ZINC001599150482 998289536 /nfs/dbraw/zinc/28/95/36/998289536.db2.gz OGLFWSPJHBIBBX-VIFPVBQESA-N -2 1 311.747 0.221 20 0 DCADML COC(=O)c1ccc(S(=O)(=O)[N-][C@@H]2CCC[C@H]2C(=O)[O-])o1 ZINC001598988871 998718792 /nfs/dbraw/zinc/71/87/92/998718792.db2.gz SGTLLJFKHCKNLN-HTQZYQBOSA-N -2 1 317.319 0.598 20 0 DCADML O=C([O-])COCCNc1snc(Cl)c1-c1nnn[n-]1 ZINC001606957477 1170337024 /nfs/dbraw/zinc/33/70/24/1170337024.db2.gz FKVIILLOJUHHIG-UHFFFAOYSA-N -2 1 304.719 0.490 20 0 DCADML O=C([O-])COCCNc1snc(Cl)c1-c1nn[n-]n1 ZINC001606957477 1170337030 /nfs/dbraw/zinc/33/70/30/1170337030.db2.gz FKVIILLOJUHHIG-UHFFFAOYSA-N -2 1 304.719 0.490 20 0 DCADML CC[C@](C)([N-]S(=O)(=O)c1c[nH]nc1C(F)(F)F)C(=O)[O-] ZINC001609897181 1171118322 /nfs/dbraw/zinc/11/83/22/1171118322.db2.gz NKJDBTDYYTZKJQ-QMMMGPOBSA-N -2 1 315.273 0.960 20 0 DCADML O=C([O-])[C@H](CCO)[N-]S(=O)(=O)c1cc(F)c(F)cc1F ZINC000275106829 212124172 /nfs/dbraw/zinc/12/41/72/212124172.db2.gz RJWKZMCPYJGKQE-QMMMGPOBSA-N -2 1 313.253 0.218 20 0 DCADML COC(=O)c1coc(S(=O)(=O)[N-][C@@H](C)CCCC(=O)[O-])c1 ZINC000275035301 212085982 /nfs/dbraw/zinc/08/59/82/212085982.db2.gz URRMMUXIZREXFZ-QMMMGPOBSA-N -2 1 319.335 0.988 20 0 DCADML CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]CCCCC(=O)[O-] ZINC000274869763 211994778 /nfs/dbraw/zinc/99/47/78/211994778.db2.gz AKGHSJIIPREFPE-UHFFFAOYSA-N -2 1 319.339 0.120 20 0 DCADML COC(=O)c1ccc(S(=O)(=O)[N-][C@@H](CC(C)C)C(=O)[O-])o1 ZINC000261629974 396050674 /nfs/dbraw/zinc/05/06/74/396050674.db2.gz 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