smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1nc(CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cs1 ZINC000825745436 947316044 /nfs/dbraw/zinc/31/60/44/947316044.db2.gz MEHIPWOEKAQLKT-UHFFFAOYSA-N 0 2 364.822 1.620 20 50 FDGDLN Cc1noc(Cl)c1CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826340235 608574791 /nfs/dbraw/zinc/57/47/91/608574791.db2.gz OECOWCNUJNPQME-UHFFFAOYSA-N 0 2 369.172 1.551 20 50 FDGDLN C[NH+](C)[C@H](C(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)c1ccccc1 ZINC000825851627 608577284 /nfs/dbraw/zinc/57/72/84/608577284.db2.gz WVVMIDHDNKYAIR-AWEZNQCLSA-N 0 2 372.820 1.661 20 50 FDGDLN Cc1ccc(C(F)(F)C(=O)NNC(=O)c2cccc(-c3nn[nH]n3)c2)cc1 ZINC000826284645 609560261 /nfs/dbraw/zinc/56/02/61/609560261.db2.gz ZZXPOUAIETTXLK-UHFFFAOYSA-N 0 2 372.335 1.728 20 50 FDGDLN O=C(CSCC(F)(F)F)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826419982 948263370 /nfs/dbraw/zinc/26/33/70/948263370.db2.gz ULOATQQTIUKWHE-UHFFFAOYSA-N 0 2 367.744 1.654 20 50 FDGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@@H+]1C[C@H](C(=O)[O-])C[C@H](C(F)(F)F)C1 ZINC001591111058 991765430 /nfs/dbraw/zinc/76/54/30/991765430.db2.gz FOKZKXQUQZTYLD-AXFHLTTASA-N 0 2 367.368 1.153 20 50 FDGDLN CC(C)CC(=O)NNC(=O)[C@H](C)[N@H+]1C[C@H](C(=O)[O-])C[C@H](C(F)(F)F)C1 ZINC001591111058 991765438 /nfs/dbraw/zinc/76/54/38/991765438.db2.gz FOKZKXQUQZTYLD-AXFHLTTASA-N 0 2 367.368 1.153 20 50 FDGDLN CCN(CC1CC[NH+](CC(=O)NNC(=O)c2cccs2)CC1)C(=O)[O-] ZINC000827093366 603540357 /nfs/dbraw/zinc/54/03/57/603540357.db2.gz OHTIEDQPUBDYFE-UHFFFAOYSA-N 0 2 368.459 1.221 20 50 FDGDLN CC(C)(Oc1ccc(-c2nn[nH]n2)cc1)C(=O)NNc1ncc(F)cn1 ZINC000824171808 608037621 /nfs/dbraw/zinc/03/76/21/608037621.db2.gz DOGGXPZIHKYDKG-UHFFFAOYSA-N 0 2 358.337 1.097 20 50 FDGDLN CCc1ccc(O)c(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1 ZINC000825716868 608571864 /nfs/dbraw/zinc/57/18/64/608571864.db2.gz BVOAXVHTODNGAO-UHFFFAOYSA-N 0 2 359.777 1.940 20 50 FDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccc2n[nH]cc2c1 ZINC000826446048 608575506 /nfs/dbraw/zinc/57/55/06/608575506.db2.gz XMSNNSGNSVTDFM-UHFFFAOYSA-N 0 2 355.749 1.548 20 50 FDGDLN CC(=O)c1c(C)[nH]c(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1C ZINC000824010406 608578128 /nfs/dbraw/zinc/57/81/28/608578128.db2.gz MMWVJOYICQMCLW-UHFFFAOYSA-N 0 2 374.792 1.820 20 50 FDGDLN O=C([O-])[C@H]([NH2+]CC(=O)NNC(=O)c1cccc(Cl)c1)c1ccccc1 ZINC000739306031 978627434 /nfs/dbraw/zinc/62/74/34/978627434.db2.gz CXUASUPJDKZVPO-OAHLLOKOSA-N 0 2 361.785 1.517 20 50 FDGDLN Cn1ncc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1C(F)F ZINC000826365768 608571915 /nfs/dbraw/zinc/57/19/15/608571915.db2.gz CFEWJPPONNESMD-UHFFFAOYSA-N 0 2 369.723 1.343 20 50 FDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1c[nH]c2ncccc12 ZINC000826445903 608573763 /nfs/dbraw/zinc/57/37/63/608573763.db2.gz QDUWALZAEOEPKQ-UHFFFAOYSA-N 0 2 355.749 1.548 20 50 FDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@@H]1Cc2ccccc2O1 ZINC000826445733 608576399 /nfs/dbraw/zinc/57/63/99/608576399.db2.gz HMNUIFWHIOTUTP-NSHDSACASA-N 0 2 357.761 1.362 20 50 FDGDLN N#Cc1ccc(NCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000826385568 608576477 /nfs/dbraw/zinc/57/64/77/608576477.db2.gz RMIZTEJTSBOGLI-UHFFFAOYSA-N 0 2 369.776 1.342 20 50 FDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccnc(C2CC2)n1 ZINC000826445961 608576535 /nfs/dbraw/zinc/57/65/35/608576535.db2.gz SKXAIZMJCAPBFA-UHFFFAOYSA-N 0 2 357.765 1.339 20 50 FDGDLN COc1cccc(CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1 ZINC000826215802 608577110 /nfs/dbraw/zinc/57/71/10/608577110.db2.gz ZEPVZNMWAQKIQY-UHFFFAOYSA-N 0 2 359.777 1.610 20 50 FDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccc2c(n1)CCCC2 ZINC000826445813 608577789 /nfs/dbraw/zinc/57/77/89/608577789.db2.gz LUUVMEOYYRERII-UHFFFAOYSA-N 0 2 370.804 1.946 20 50 FDGDLN COc1ccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1F ZINC000826187490 608579751 /nfs/dbraw/zinc/57/97/51/608579751.db2.gz SJBLRLHYGGWMFT-UHFFFAOYSA-N 0 2 363.740 1.820 20 50 FDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@@H](F)Cc1ccccc1 ZINC000826445532 609397991 /nfs/dbraw/zinc/39/79/91/609397991.db2.gz YCTKWCZXBCKQGK-NSHDSACASA-N 0 2 361.768 1.939 20 50 FDGDLN O=C(NNC(=O)C1CC1)c1occc1COc1cccc(-c2nn[nH]n2)c1 ZINC000738130129 945206576 /nfs/dbraw/zinc/20/65/76/945206576.db2.gz KZPMHLSKNYXERD-UHFFFAOYSA-N 0 2 368.353 1.210 20 50 FDGDLN O=C(CCCc1ccccn1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826406878 948237975 /nfs/dbraw/zinc/23/79/75/948237975.db2.gz RBQIMPYEYAUNCM-UHFFFAOYSA-N 0 2 358.793 1.776 20 50 FDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccc2c(c1)COC2 ZINC000826445602 948311143 /nfs/dbraw/zinc/31/11/43/948311143.db2.gz AVSNKIPAGMGCOJ-UHFFFAOYSA-N 0 2 357.761 1.702 20 50 FDGDLN Nc1cn[nH+]c(NNC(=O)N[C@H]2C[C@@H](C(=O)[O-])c3ccccc32)c1Cl ZINC001594666302 956577709 /nfs/dbraw/zinc/57/77/09/956577709.db2.gz ICIMXLKTCVGXSO-KOLCDFICSA-N 0 2 362.777 1.652 20 50 FDGDLN Cc1cccc(C(=O)NNC(=O)C[N@H+]2Cc3ccccc3[C@@H](C(=O)[O-])C2)c1 ZINC001594388528 958697012 /nfs/dbraw/zinc/69/70/12/958697012.db2.gz YLXBBSZILLNYLI-KRWDZBQOSA-N 0 2 367.405 1.440 20 50 FDGDLN Cc1cccc(C(=O)NNC(=O)C[N@@H+]2Cc3ccccc3[C@@H](C(=O)[O-])C2)c1 ZINC001594388528 958697019 /nfs/dbraw/zinc/69/70/19/958697019.db2.gz YLXBBSZILLNYLI-KRWDZBQOSA-N 0 2 367.405 1.440 20 50 FDGDLN CC[C@H](C[NH+]1CCOCC1)NC(=O)NNc1ccc(F)c(C(=O)[O-])c1 ZINC001595131626 979556020 /nfs/dbraw/zinc/55/60/20/979556020.db2.gz YWPRYJKURGYQLE-LLVKDONJSA-N 0 2 354.382 1.261 20 50 FDGDLN Cc1nn(CCCl)c(C)c1C(=O)N(C)CC[NH+]1CCN(C(=O)[O-])CC1 ZINC000830870162 603754404 /nfs/dbraw/zinc/75/44/04/603754404.db2.gz DSADMVMCGRUNGW-UHFFFAOYSA-N 0 2 371.869 1.106 20 50 FDGDLN COC1CCC(CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)CC1 ZINC000826144088 608574818 /nfs/dbraw/zinc/57/48/18/608574818.db2.gz BEEBLNDGJBYILP-UHFFFAOYSA-N 0 2 365.825 1.954 20 50 FDGDLN COc1cc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)ccc1F ZINC000826176867 608574908 /nfs/dbraw/zinc/57/49/08/608574908.db2.gz HVKGXQPECUHZSD-UHFFFAOYSA-N 0 2 363.740 1.820 20 50 FDGDLN CC(C)Oc1cccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)n1 ZINC000824334467 608578095 /nfs/dbraw/zinc/57/80/95/608578095.db2.gz VAJVJETYINXGBJ-UHFFFAOYSA-N 0 2 374.792 1.854 20 50 FDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1csc([N+](=O)[O-])c1 ZINC000826445633 608579004 /nfs/dbraw/zinc/57/90/04/608579004.db2.gz CJXYQHAFQWBKJQ-UHFFFAOYSA-N 0 2 366.750 1.642 20 50 FDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cc(-c2ccoc2)n[nH]1 ZINC000826445628 608580366 /nfs/dbraw/zinc/58/03/66/608580366.db2.gz CDPQMJRWFPIMOH-UHFFFAOYSA-N 0 2 371.748 1.655 20 50 FDGDLN CC(C)(C)C(=O)NNC(=O)C[N@@H+]1CCC[C@@H](c2ncc(C(=O)[O-])s2)C1 ZINC001589693237 987765201 /nfs/dbraw/zinc/76/52/01/987765201.db2.gz DJBHUWHYVOYSQD-SNVBAGLBSA-N 0 2 368.459 1.214 20 50 FDGDLN CC(C)(C)C(=O)NNC(=O)C[N@H+]1CCC[C@@H](c2ncc(C(=O)[O-])s2)C1 ZINC001589693237 987765206 /nfs/dbraw/zinc/76/52/06/987765206.db2.gz DJBHUWHYVOYSQD-SNVBAGLBSA-N 0 2 368.459 1.214 20 50 FDGDLN CN1C(=O)N[C@H](c2ccccc2)C(C(=O)[O-])=C1C[N@H+]1CC=C(C#N)CC1 ZINC001598554650 993041062 /nfs/dbraw/zinc/04/10/62/993041062.db2.gz OLZHZNIZMSBVBT-QGZVFWFLSA-N 0 2 352.394 1.877 20 50 FDGDLN CN1C(=O)N[C@H](c2ccccc2)C(C(=O)[O-])=C1C[N@@H+]1CC=C(C#N)CC1 ZINC001598554650 993041067 /nfs/dbraw/zinc/04/10/67/993041067.db2.gz OLZHZNIZMSBVBT-QGZVFWFLSA-N 0 2 352.394 1.877 20 50 FDGDLN O=C([O-])NC[C@@H]1CCCC[N@@H+]1CC(=O)NNC(=O)c1ccccc1Cl ZINC000832527535 603552530 /nfs/dbraw/zinc/55/25/30/603552530.db2.gz KNDZMUXBBUYOAT-NSHDSACASA-N 0 2 368.821 1.223 20 50 FDGDLN O=C([O-])NC[C@@H]1CCCC[N@H+]1CC(=O)NNC(=O)c1ccccc1Cl ZINC000832527535 603552535 /nfs/dbraw/zinc/55/25/35/603552535.db2.gz KNDZMUXBBUYOAT-NSHDSACASA-N 0 2 368.821 1.223 20 50 FDGDLN O=C(NNC(=O)c1cccc(-c2nn[nH]n2)c1)c1scnc1C1CC1 ZINC000826445012 608027746 /nfs/dbraw/zinc/02/77/46/608027746.db2.gz CQVJWCKHXLQZRG-UHFFFAOYSA-N 0 2 355.383 1.275 20 50 FDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cccc(F)c1F ZINC000826446020 608574351 /nfs/dbraw/zinc/57/43/51/608574351.db2.gz VPPGUITXSMRRDR-UHFFFAOYSA-N 0 2 351.704 1.950 20 50 FDGDLN COc1cc(CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)ccc1C ZINC000826178979 608574612 /nfs/dbraw/zinc/57/46/12/608574612.db2.gz SXCOYSLQUFKCMM-UHFFFAOYSA-N 0 2 373.804 1.918 20 50 FDGDLN O=C(CC[C@H]1CCCCO1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826405392 608577618 /nfs/dbraw/zinc/57/76/18/608577618.db2.gz DHMVYZVUZMSDLS-SNVBAGLBSA-N 0 2 351.798 1.708 20 50 FDGDLN COc1cccc(F)c1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826216504 608579851 /nfs/dbraw/zinc/57/98/51/608579851.db2.gz BOQRRYCXSXLCRY-UHFFFAOYSA-N 0 2 363.740 1.820 20 50 FDGDLN CCNc1ncc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)s1 ZINC000825486684 608581575 /nfs/dbraw/zinc/58/15/75/608581575.db2.gz VYPLXQXRVZNSGM-UHFFFAOYSA-N 0 2 365.810 1.560 20 50 FDGDLN Cc1noc(C2CC2)c1C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000826339380 609501073 /nfs/dbraw/zinc/50/10/73/609501073.db2.gz BNGDCCRGCUOCNF-UHFFFAOYSA-N 0 2 353.342 1.115 20 50 FDGDLN CCc1cc(C(=O)NNC(=O)c2ccc(-c3nn[nH]n3)cc2)oc1CC ZINC000821469741 945702182 /nfs/dbraw/zinc/70/21/82/945702182.db2.gz JAKPRZKVOQCKHF-UHFFFAOYSA-N 0 2 354.370 1.659 20 50 FDGDLN C[C@]([NH2+]CC(=O)NNC(=O)c1ccc(F)cc1)(C(=O)[O-])c1ccccc1 ZINC001589123715 956150297 /nfs/dbraw/zinc/15/02/97/956150297.db2.gz VGIMWQDCQDRYLS-GOSISDBHSA-N 0 2 359.357 1.176 20 50 FDGDLN CC(C)(C)[Si](C)(C)O[C@H]1CC[N@H+](CCS(=O)(=O)CC(=O)[O-])C1 ZINC001588739457 961152179 /nfs/dbraw/zinc/15/21/79/961152179.db2.gz OIFNZRMYBOKBBV-LBPRGKRZSA-N 0 2 351.541 1.582 20 50 FDGDLN CC(C)(C)[Si](C)(C)O[C@H]1CC[N@@H+](CCS(=O)(=O)CC(=O)[O-])C1 ZINC001588739457 961152187 /nfs/dbraw/zinc/15/21/87/961152187.db2.gz OIFNZRMYBOKBBV-LBPRGKRZSA-N 0 2 351.541 1.582 20 50 FDGDLN C[N@H+](CC(=O)NNC(=O)c1ccc(F)cc1)Cc1ccc(C(=O)[O-])cc1 ZINC001598396843 991663223 /nfs/dbraw/zinc/66/32/23/991663223.db2.gz SPORAYAAVOJFCM-UHFFFAOYSA-N 0 2 359.357 1.417 20 50 FDGDLN C[N@@H+](CC(=O)NNC(=O)c1ccc(F)cc1)Cc1ccc(C(=O)[O-])cc1 ZINC001598396843 991663228 /nfs/dbraw/zinc/66/32/28/991663228.db2.gz SPORAYAAVOJFCM-UHFFFAOYSA-N 0 2 359.357 1.417 20 50 FDGDLN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@@H+]1C[C@H](C(=O)[O-])C[C@H](C(F)(F)F)C1 ZINC001591111059 991765576 /nfs/dbraw/zinc/76/55/76/991765576.db2.gz FOKZKXQUQZTYLD-MXWKQRLJSA-N 0 2 367.368 1.153 20 50 FDGDLN CC(C)CC(=O)NNC(=O)[C@@H](C)[N@H+]1C[C@H](C(=O)[O-])C[C@H](C(F)(F)F)C1 ZINC001591111059 991765581 /nfs/dbraw/zinc/76/55/81/991765581.db2.gz FOKZKXQUQZTYLD-MXWKQRLJSA-N 0 2 367.368 1.153 20 50 FDGDLN O=C(NNC(=O)c1ccc(-c2nn[nH]n2)cc1)c1nc2ccccc2s1 ZINC000826445208 608341365 /nfs/dbraw/zinc/34/13/65/608341365.db2.gz KUKYXMUREIXXTN-UHFFFAOYSA-N 0 2 365.378 1.551 20 50 FDGDLN CCc1ccc(OCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000825716833 608573471 /nfs/dbraw/zinc/57/34/71/608573471.db2.gz BQXOIDZJTCQYOH-UHFFFAOYSA-N 0 2 373.804 2.000 20 50 FDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1c(F)cccc1F ZINC000826445734 608580451 /nfs/dbraw/zinc/58/04/51/608580451.db2.gz HMOIRKCWPHZQBM-UHFFFAOYSA-N 0 2 351.704 1.950 20 50 FDGDLN Cc1nn(C)c(Cl)c1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826333517 608627639 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Cc1ccc(OCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000826292118 608573251 /nfs/dbraw/zinc/57/32/51/608573251.db2.gz JAIPTZXICTXODM-UHFFFAOYSA-N 0 2 359.777 1.746 20 50 FDGDLN CCN(CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccccc1 ZINC000825395492 608575922 /nfs/dbraw/zinc/57/59/22/608575922.db2.gz QSXFEMYUWBNQKB-UHFFFAOYSA-N 0 2 372.820 1.885 20 50 FDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1cc(F)ccc1F ZINC000826445723 608576418 /nfs/dbraw/zinc/57/64/18/608576418.db2.gz HDXMNUMWIVCOJN-UHFFFAOYSA-N 0 2 351.704 1.950 20 50 FDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@H]1Cc2ccccc2O1 ZINC000826445732 608576529 /nfs/dbraw/zinc/57/65/29/608576529.db2.gz HMNUIFWHIOTUTP-LLVKDONJSA-N 0 2 357.761 1.362 20 50 FDGDLN CN(C)c1ccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cn1 ZINC000825875802 608578600 /nfs/dbraw/zinc/57/86/00/608578600.db2.gz YKHUZBVVOYOKDW-UHFFFAOYSA-N 0 2 359.781 1.133 20 50 FDGDLN O=C(CSc1nncs1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826421754 608580317 /nfs/dbraw/zinc/58/03/17/608580317.db2.gz 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CC(C)(C)C(=O)NNC(=O)C[N@H+]1C[C@@H](C2CCCCC2)C[C@H]1C(=O)[O-] ZINC000826135060 601539133 /nfs/dbraw/zinc/53/91/33/601539133.db2.gz UTNLXJPBUAMGAK-KBPBESRZSA-N 0 2 353.463 1.535 20 50 FDGDLN Cc1c(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cnn1C(C)C ZINC000826234558 608168628 /nfs/dbraw/zinc/16/86/28/608168628.db2.gz CLWBZVHEYCUXRR-UHFFFAOYSA-N 0 2 361.797 1.758 20 50 FDGDLN Cc1ccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1[N+](=O)[O-] ZINC000826281611 608573446 /nfs/dbraw/zinc/57/34/46/608573446.db2.gz BMNWSIJBULDQST-UHFFFAOYSA-N 0 2 374.748 1.889 20 50 FDGDLN Cc1nc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c(C)s1 ZINC000826323969 608575998 /nfs/dbraw/zinc/57/59/98/608575998.db2.gz ZPQIPYZCRFVSIY-UHFFFAOYSA-N 0 2 350.795 1.745 20 50 FDGDLN CC(C)NC(=O)CCCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824300907 608576788 /nfs/dbraw/zinc/57/67/88/608576788.db2.gz MMKDQSJMOIKFSM-UHFFFAOYSA-N 0 2 366.813 1.053 20 50 FDGDLN CNC(=O)c1cccc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1 ZINC000826067124 608577297 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O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccc2nsnc2c1 ZINC000826445743 948310951 /nfs/dbraw/zinc/31/09/51/948310951.db2.gz HZLOZCSPCNUEQU-UHFFFAOYSA-N 0 2 373.789 1.677 20 50 FDGDLN O=S(=O)(Nc1ncc(-c2nn[nH]n2)s1)c1ccc(CCCl)cc1 ZINC000823589128 607027497 /nfs/dbraw/zinc/02/74/97/607027497.db2.gz ONLARFDRKRAHPQ-UHFFFAOYSA-N 0 2 370.847 1.905 20 50 FDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@H]1OCCc2ccccc21 ZINC000826445912 608573785 /nfs/dbraw/zinc/57/37/85/608573785.db2.gz QPAIHSWVCHGNLC-AWEZNQCLSA-N 0 2 371.788 1.672 20 50 FDGDLN Cc1cc([N+](=O)[O-])ccc1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826272341 608574588 /nfs/dbraw/zinc/57/45/88/608574588.db2.gz FCBXUHDQGVMBFW-UHFFFAOYSA-N 0 2 374.748 1.889 20 50 FDGDLN O=C(CC1(O)CCCCC1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826404211 608576434 /nfs/dbraw/zinc/57/64/34/608576434.db2.gz SMPPFQHCGGZZNR-UHFFFAOYSA-N 0 2 351.798 1.444 20 50 FDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)c1ccc([N+](=O)[O-])cc1 ZINC000826445960 608576488 /nfs/dbraw/zinc/57/64/88/608576488.db2.gz SKSAJDGATNXLLS-UHFFFAOYSA-N 0 2 360.721 1.580 20 50 FDGDLN CC(C)(C)c1ncsc1C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000819971440 945320546 /nfs/dbraw/zinc/32/05/46/945320546.db2.gz LDFSRWCPXGCVGI-UHFFFAOYSA-N 0 2 371.426 1.696 20 50 FDGDLN N#Cc1cccc(OCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c1 ZINC000826387108 948190774 /nfs/dbraw/zinc/19/07/74/948190774.db2.gz GRNDADLJXJXBJJ-UHFFFAOYSA-N 0 2 370.760 1.309 20 50 FDGDLN C[NH+](C)[C@]1(C(=O)NNc2cccc(C(=O)[O-])c2F)COc2ccccc2C1 ZINC001598178912 990737540 /nfs/dbraw/zinc/73/75/40/990737540.db2.gz TVOACAUNFFXEGZ-IBGZPJMESA-N 0 2 373.384 1.903 20 50 FDGDLN C[C@@H]1CC[C@@]([NH2+]CC(=O)NNC(=O)C(C)(C)C)(C(=O)[O-])c2ccccc21 ZINC001594321754 999237861 /nfs/dbraw/zinc/23/78/61/999237861.db2.gz GHQKSKICBDABQF-BLVKFPJESA-N 0 2 361.442 1.647 20 50 FDGDLN C[N@H+](CC(=O)NNC(=O)c1ccc(C#N)cc1)Cc1ccc(C(=O)[O-])cc1 ZINC000833691366 605048414 /nfs/dbraw/zinc/04/84/14/605048414.db2.gz CMLQCSPHUTXHKL-UHFFFAOYSA-N 0 2 366.377 1.149 20 50 FDGDLN C[N@@H+](CC(=O)NNC(=O)c1ccc(C#N)cc1)Cc1ccc(C(=O)[O-])cc1 ZINC000833691366 605048418 /nfs/dbraw/zinc/04/84/18/605048418.db2.gz CMLQCSPHUTXHKL-UHFFFAOYSA-N 0 2 366.377 1.149 20 50 FDGDLN CNc1ncc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)s1 ZINC000826098907 608573348 /nfs/dbraw/zinc/57/33/48/608573348.db2.gz STFBZTLYWMFJRT-UHFFFAOYSA-N 0 2 351.783 1.170 20 50 FDGDLN O=C(COc1ccc(O)cc1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826417913 608573807 /nfs/dbraw/zinc/57/38/07/608573807.db2.gz KUCCCLKBVUOJJE-UHFFFAOYSA-N 0 2 361.749 1.143 20 50 FDGDLN CC(C)c1cc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)n(C)n1 ZINC000824341762 608575425 /nfs/dbraw/zinc/57/54/25/608575425.db2.gz AUIJTAXXVCMDKI-UHFFFAOYSA-N 0 2 361.797 1.529 20 50 FDGDLN C[NH+](C)[C@@H](C(=O)NN=c1cc(-c2nnn[n-]2)cc(Cl)[nH]1)c1ccccc1 ZINC000825851628 608577189 /nfs/dbraw/zinc/57/71/89/608577189.db2.gz WVVMIDHDNKYAIR-CQSZACIVSA-N 0 2 372.820 1.661 20 50 FDGDLN Cc1cc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc([N+](=O)[O-])c1 ZINC000826260004 608578590 /nfs/dbraw/zinc/57/85/90/608578590.db2.gz QTNGUVJYDONUQF-UHFFFAOYSA-N 0 2 374.748 1.889 20 50 FDGDLN Cc1n[nH]c(C)c1CCC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826321919 608578598 /nfs/dbraw/zinc/57/85/98/608578598.db2.gz UONDZBWMKJCUOG-UHFFFAOYSA-N 0 2 361.797 1.331 20 50 FDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@H]1COc2ccccc21 ZINC000826445826 608581783 /nfs/dbraw/zinc/58/17/83/608581783.db2.gz MQJHCMOTVXPIDL-JTQLQIEISA-N 0 2 357.761 1.534 20 50 FDGDLN O=C(NNC(=O)c1cc(-c2nn[nH]n2)cs1)c1cc2ccccc2o1 ZINC000823277201 946396200 /nfs/dbraw/zinc/39/62/00/946396200.db2.gz GTSTURZQWKVURJ-UHFFFAOYSA-N 0 2 354.351 1.749 20 50 FDGDLN CC[C@@]([NH2+]CC(=O)NNC(=O)c1ccc(F)cc1)(C(=O)[O-])c1ccccc1 ZINC001595287167 980368432 /nfs/dbraw/zinc/36/84/32/980368432.db2.gz OHKAJODSNXAOMU-IBGZPJMESA-N 0 2 373.384 1.566 20 50 FDGDLN CC(C)(C)C(=O)NNC(=O)C[N@@H+]1C[C@@H](C2CCCCC2)C[C@@H]1C(=O)[O-] ZINC000826135062 601539415 /nfs/dbraw/zinc/53/94/15/601539415.db2.gz UTNLXJPBUAMGAK-UONOGXRCSA-N 0 2 353.463 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1.175 20 50 FDGDLN CN(C[C@@H]1CCC[N@H+]1CC(=O)NNC(=O)c1cccc(Cl)c1)C(=O)[O-] ZINC000828223510 603577268 /nfs/dbraw/zinc/57/72/68/603577268.db2.gz NGWMYPAGXXJUKU-ZDUSSCGKSA-N 0 2 368.821 1.175 20 50 FDGDLN CCOc1ccc(CC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cc1 ZINC000825639194 608578566 /nfs/dbraw/zinc/57/85/66/608578566.db2.gz UBBRTLXQWLTHOS-UHFFFAOYSA-N 0 2 373.804 2.000 20 50 FDGDLN CCO[C@@H](CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1)C(C)C ZINC000825577380 608579548 /nfs/dbraw/zinc/57/95/48/608579548.db2.gz VUUUNVAGZMCNHO-JTQLQIEISA-N 0 2 353.814 1.809 20 50 FDGDLN CCC[C@H]1C[C@H](C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)CCO1 ZINC000825254797 609165760 /nfs/dbraw/zinc/16/57/60/609165760.db2.gz UWDVXZJBKCJRGK-KOLCDFICSA-N 0 2 365.825 1.954 20 50 FDGDLN CC(C)C(=O)NNC(=O)c1occc1COc1cccc(-c2nn[nH]n2)c1 ZINC000735684171 944688309 /nfs/dbraw/zinc/68/83/09/944688309.db2.gz CGWCMTGNPVKMIK-UHFFFAOYSA-N 0 2 370.369 1.456 20 50 FDGDLN Cc1nc(Cl)sc1C(=O)NNC(=O)c1cccc(-c2nn[nH]n2)c1 ZINC000822449670 946091330 /nfs/dbraw/zinc/09/13/30/946091330.db2.gz JOVCYPSLXTYUKV-UHFFFAOYSA-N 0 2 363.790 1.360 20 50 FDGDLN CC(=O)c1[nH]c(CC(=O)NNc2cc[nH+]cc2Cl)c(C(=O)[O-])c1C ZINC001589243649 985840759 /nfs/dbraw/zinc/84/07/59/985840759.db2.gz XXDHTJQRRSCHTH-UHFFFAOYSA-N 0 2 350.762 1.380 20 50 FDGDLN CC(C)CCO[C@@H](C)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824248754 608574154 /nfs/dbraw/zinc/57/41/54/608574154.db2.gz AYZYFFGZFLDVSV-VIFPVBQESA-N 0 2 353.814 1.809 20 50 FDGDLN COc1ccccc1CC(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826219842 608579870 /nfs/dbraw/zinc/57/98/70/608579870.db2.gz SHUMIZNXUKRMSR-UHFFFAOYSA-N 0 2 359.777 1.610 20 50 FDGDLN O=C(NNc1cc(-c2nn[nH]n2)cc(Cl)n1)[C@@H](O)CCc1ccccc1 ZINC000826445192 608626434 /nfs/dbraw/zinc/62/64/34/608626434.db2.gz KGDWEGNELOSRNV-LBPRGKRZSA-N 0 2 373.804 1.352 20 50 FDGDLN CC(C)c1nn(C)cc1C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824364706 608627410 /nfs/dbraw/zinc/62/74/10/608627410.db2.gz QOPLQVROGJFZQG-UHFFFAOYSA-N 0 2 361.797 1.529 20 50 FDGDLN O=C(NNC(=O)C1CC1)c1ccc(COc2ccc(-c3nn[nH]n3)cc2)o1 ZINC000738130219 945209854 /nfs/dbraw/zinc/20/98/54/945209854.db2.gz NWDSXORDJSUZFS-UHFFFAOYSA-N 0 2 368.353 1.210 20 50 FDGDLN CCc1oc(C(=O)NNC(=O)COc2ccc(-c3nn[nH]n3)cc2)cc1C ZINC000821558911 945714719 /nfs/dbraw/zinc/71/47/19/945714719.db2.gz KIPOUWYNULCKQB-UHFFFAOYSA-N 0 2 370.369 1.171 20 50 FDGDLN C[C@H]1CC[C@H](CCC(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)O1 ZINC000824910961 946992095 /nfs/dbraw/zinc/99/20/95/946992095.db2.gz ZKGBFFVGFAVWEM-WCBMZHEXSA-N 0 2 351.798 1.706 20 50 FDGDLN C[C@@H]1CC[C@]([NH2+]CC(=O)NNC(=O)C(C)(C)C)(C(=O)[O-])c2ccccc21 ZINC001594321756 999237850 /nfs/dbraw/zinc/23/78/50/999237850.db2.gz GHQKSKICBDABQF-CWTRNNRKSA-N 0 2 361.442 1.647 20 50 FDGDLN Cc1c(C=C(C#N)C(=O)Nc2cc(C#N)ccc2O)cc(-c2nn[nH]n2)n1C ZINC000826235885 607997365 /nfs/dbraw/zinc/99/73/65/607997365.db2.gz UBXAUOUKAODNIQ-MLPAPPSSSA-N 0 2 374.364 1.637 20 50 FDGDLN O=C(CSCc1ccc(-c2nn[nH]n2)cc1)NNc1ncc(F)cn1 ZINC000826420606 608037689 /nfs/dbraw/zinc/03/76/89/608037689.db2.gz UOBMCTNFKREEID-UHFFFAOYSA-N 0 2 360.378 1.172 20 50 FDGDLN C[C@@H](OCc1ccccc1)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000824731713 608574346 /nfs/dbraw/zinc/57/43/46/608574346.db2.gz XRKFCZTUUKKDQS-SNVBAGLBSA-N 0 2 373.804 1.964 20 50 FDGDLN CNc1nc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)cs1 ZINC000826089907 608578450 /nfs/dbraw/zinc/57/84/50/608578450.db2.gz ABZDCRLJFHAVBS-UHFFFAOYSA-N 0 2 351.783 1.170 20 50 FDGDLN CC(=O)CCC(C)(C)C(=O)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000823967016 608579419 /nfs/dbraw/zinc/57/94/19/608579419.db2.gz GZCBRZSUEGXXRW-UHFFFAOYSA-N 0 2 351.798 1.754 20 50 FDGDLN O=C(COCc1ccccc1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826416484 608580205 /nfs/dbraw/zinc/58/02/05/608580205.db2.gz BGYAIABKJJNFBD-UHFFFAOYSA-N 0 2 359.777 1.575 20 50 FDGDLN CC1(C)OCC(C)(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)CO1 ZINC000824812759 608627420 /nfs/dbraw/zinc/62/74/20/608627420.db2.gz PYZHXKTYUQPSMF-UHFFFAOYSA-N 0 2 367.797 1.147 20 50 FDGDLN Cc1cc(C)c(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c(=O)[nH]1 ZINC000826262852 608627816 /nfs/dbraw/zinc/62/78/16/608627816.db2.gz AJYRNMBLGBQIJE-UHFFFAOYSA-N 0 2 360.765 1.389 20 50 FDGDLN Cc1ncc(C(=O)NNc2cc(-c3nn[nH]n3)cc(Cl)n2)c(C(C)C)n1 ZINC000826329539 608627939 /nfs/dbraw/zinc/62/79/39/608627939.db2.gz HPJWPPCJCZXRAD-UHFFFAOYSA-N 0 2 373.808 1.894 20 50 FDGDLN O=C(C=Cc1cncc(O)c1)NNc1cc(-c2nn[nH]n2)cc(Cl)n1 ZINC000826403439 609501417 /nfs/dbraw/zinc/50/14/17/609501417.db2.gz SCLKRPRQIDUMKQ-OWOJBTEDSA-N 0 2 358.749 1.172 20 50 FDGDLN