smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=NN(c2ccc(C)c(C)c2)C(=O)C1C=Nc1c(C)cc(C)cc1[N+](=O)[O-] ZINC000095471500 211246286 /nfs/dbraw/zinc/24/62/86/211246286.db2.gz SMDLGWBZHFXJHF-WQRHYEAKSA-N 0 2 378.432 4.547 50 10 GJCALN Cc1ccc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1 ZINC000096581734 136187374 /nfs/dbraw/zinc/18/73/74/136187374.db2.gz NQTJPXHZUOPMMW-GDNBJRDFSA-N 0 2 399.244 4.573 50 10 GJCALN N=C1/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N=C2Sc3ccccc3N21 ZINC000005370431 570566051 /nfs/dbraw/zinc/56/60/51/570566051.db2.gz LRNKARPLXHCGOQ-KDTVWFOQSA-N 0 2 390.251 4.568 50 10 GJCALN CCc1sc(NS(=O)(=O)c2ccc(Cl)cc2)nc1-c1ccccc1 ZINC000004742763 570401531 /nfs/dbraw/zinc/40/15/31/570401531.db2.gz VRAWXDOQTYTIRY-UHFFFAOYSA-N 0 2 378.906 4.827 50 10 GJCALN O=C1NC(=O)N(c2cccc(F)c2)C(=O)C1=Cc1ccc(-c2ccc(F)cc2)o1 ZINC000008766936 570540964 /nfs/dbraw/zinc/54/09/64/570540964.db2.gz ZFKNCNVXZQVOLD-BOPFTXTBSA-N 0 2 394.333 4.732 50 10 GJCALN CC1=NN(c2ccc(Cl)cc2)C(=O)C1C=Nc1ccc([N+](=O)[O-])cc1Cl ZINC000101346664 570821062 /nfs/dbraw/zinc/82/10/62/570821062.db2.gz FRHGADDKVJBXKL-ZROIWOOFSA-N 0 2 391.214 4.620 50 10 GJCALN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1C=Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000100535530 570386289 /nfs/dbraw/zinc/38/62/89/570386289.db2.gz AEEDXFZQPFBBDE-MHWRWJLKSA-N 0 2 384.823 4.584 50 10 GJCALN COc1ccc(-c2csc(Sc3c(C)[nH]n(-c4ccccc4)c3=O)n2)cc1 ZINC000000646865 209254821 /nfs/dbraw/zinc/25/48/21/209254821.db2.gz NQPGWICUYJAASN-SFHVURJKSA-N 0 2 395.509 4.702 50 10 GJCALN O=S(=O)(Nc1nc(-c2ccccc2)cs1)c1cc(Cl)ccc1Cl ZINC000004818005 204077648 /nfs/dbraw/zinc/07/76/48/204077648.db2.gz SCRKSXXFCOXJCD-UHFFFAOYSA-N 0 2 385.297 4.918 50 10 GJCALN CCOC(=O)c1c(C)c(C)sc1N=CC1C(=O)N(c2ccc(C)cc2)N=C1C ZINC000102811662 570865328 /nfs/dbraw/zinc/86/53/28/570865328.db2.gz VLQHTJCBTWNDRH-BOPFTXTBSA-N 0 2 397.500 4.569 50 10 GJCALN COc1ccc(N=Nc2c(Nc3ccccc3)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000097963994 205596742 /nfs/dbraw/zinc/59/67/42/205596742.db2.gz ISUQFWQYQRWIEV-VQERKYHCSA-N 0 2 385.427 4.620 50 10 GJCALN CCCCC1=NN2C(=NC(=O)/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=N)S1 ZINC000004725328 206215195 /nfs/dbraw/zinc/21/51/95/206215195.db2.gz PWSCPFNCUVQKJB-FGECJLSQSA-N 0 2 397.287 4.508 50 10 GJCALN Cc1[nH]c2ccccc2c1[C@@H](c1cc(Cl)cc(Cl)c1[O-])[NH+]1CCOCC1 ZINC000019939161 210308492 /nfs/dbraw/zinc/30/84/92/210308492.db2.gz QUVZHOBLJFFCEX-LJQANCHMSA-N 0 2 391.298 4.910 50 10 GJCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cccn3-c3ccccc3)C2=O)c1 ZINC000001173012 570253658 /nfs/dbraw/zinc/25/36/58/570253658.db2.gz WYMGWKSXJRAELN-XSFVSMFZSA-N 0 2 385.423 4.601 50 10 GJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccccc1 ZINC000023223764 570350738 /nfs/dbraw/zinc/35/07/38/570350738.db2.gz SXXFQZCGHMWNGW-XSFVSMFZSA-N 0 2 385.423 4.601 50 10 GJCALN Cc1[nH]c2ccc(C)cc2c1C=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000013810262 210092786 /nfs/dbraw/zinc/09/27/86/210092786.db2.gz RICKJXXBHBSEFY-YVLHZVERSA-N 0 2 393.830 4.945 50 10 GJCALN Cc1[nH]c2ccccc2c1C=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000008994260 204296028 /nfs/dbraw/zinc/29/60/28/204296028.db2.gz XTNJBRGCUWBAPR-MHWRWJLKSA-N 0 2 379.803 4.636 50 10 GJCALN Cc1c(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc2n1C ZINC000033579892 570380908 /nfs/dbraw/zinc/38/09/08/570380908.db2.gz QPMJXHFLSUQFFN-GZTJUZNOSA-N 0 2 393.830 4.647 50 10 GJCALN O=[N+]([O-])c1ccc(O)c([C@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)c1 ZINC000015016299 210143919 /nfs/dbraw/zinc/14/39/19/210143919.db2.gz QBXJFNBAXULQBL-OXQOHEQNSA-N 0 2 393.424 4.604 50 10 GJCALN CC(=O)N(/C=C1\SC(=S)N([C@H](C)c2ccccc2)C1=O)c1ccccc1C ZINC000004545606 204052411 /nfs/dbraw/zinc/05/24/11/204052411.db2.gz BBJGIHCQLXCFEC-JPVKTXQWSA-N 0 2 396.537 4.811 50 10 GJCALN COc1cccc(C=C2C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c1 ZINC000033316790 570406333 /nfs/dbraw/zinc/40/63/33/570406333.db2.gz DZWCAVIQLACTJD-JYRVWZFOSA-N 0 2 391.210 4.509 50 10 GJCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3c(Cl)cccc3Cl)C2=O)cc1 ZINC000000982325 570743294 /nfs/dbraw/zinc/74/32/94/570743294.db2.gz GQZDYKMVXCYNQZ-UKTHLTGXSA-N 0 2 391.210 4.509 50 10 GJCALN O=S(=O)(Nc1nc(-c2ccccc2Cl)cs1)c1cccc(Cl)c1 ZINC000012526124 570830621 /nfs/dbraw/zinc/83/06/21/570830621.db2.gz NRCRKXNDVOGRSO-UHFFFAOYSA-N 0 2 385.297 4.918 50 10 GJCALN O=S(=O)(Nc1nc(-c2cccs2)cs1)c1ccc(C(F)(F)F)cc1 ZINC000007505305 570860214 /nfs/dbraw/zinc/86/02/14/570860214.db2.gz BJZMFCWCDLKEFN-UHFFFAOYSA-N 0 2 390.433 4.691 50 10 GJCALN CCOC(=O)c1cc(CC)sc1N=CC1C(=O)N(c2ccc(C)cc2)N=C1C ZINC000100209356 211383561 /nfs/dbraw/zinc/38/35/61/211383561.db2.gz VAUDIEHNDDTBHO-PDGQHHTCSA-N 0 2 397.500 4.514 50 10 GJCALN O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(Cl)cc1 ZINC000001514688 570264734 /nfs/dbraw/zinc/26/47/34/570264734.db2.gz SOKBEIJTOWLKLI-UHFFFAOYSA-N 0 2 385.297 4.918 50 10 GJCALN O=C1NC(=O)N(c2cccc3ccccc32)C(=O)C1=Cc1c[nH]c2ccccc12 ZINC000017029224 210200713 /nfs/dbraw/zinc/20/07/13/210200713.db2.gz WXLHNZZHYWXAIN-PDGQHHTCSA-N 0 2 381.391 4.828 50 10 GJCALN CC1=NN(c2ccc(Cl)cc2)C(=O)C1C=Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000100499918 211387344 /nfs/dbraw/zinc/38/73/44/211387344.db2.gz FYTGOYCDQHTOIM-ZROIWOOFSA-N 0 2 391.214 4.620 50 10 GJCALN O=S(=O)(Nc1nc(-c2cccc(F)c2)cs1)c1ccc(F)cc1Cl ZINC000170593417 570851747 /nfs/dbraw/zinc/85/17/47/570851747.db2.gz AFQKUSGKVCIACB-UHFFFAOYSA-N 0 2 386.832 4.543 50 10 GJCALN CCC(=O)N[C@H](c1ccc(C(C)C)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000002921282 209398042 /nfs/dbraw/zinc/39/80/42/209398042.db2.gz VOJWRVMYLOFNKS-HXUWFJFHSA-N 0 2 393.443 4.588 50 10 GJCALN Nc1[nH]n2c(nc(-c3ccccc3)cc2=O)c1N=Nc1cccc(C(F)(F)F)c1 ZINC000004649649 570389428 /nfs/dbraw/zinc/38/94/28/570389428.db2.gz FMQDIOMTPJXTJK-OCEACIFDSA-N 0 2 398.348 4.706 50 10 GJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Cl)c3)C2=O)cc1Cl ZINC000034234840 570600111 /nfs/dbraw/zinc/60/01/11/570600111.db2.gz VACFMHSDJXTPRC-SDQBBNPISA-N 0 2 391.210 4.514 50 10 GJCALN CCn1cc(C=C2C(=O)NC(=O)N(c3cc(C)ccc3C)C2=O)c2ccccc21 ZINC000001295109 570956120 /nfs/dbraw/zinc/95/61/20/570956120.db2.gz LRPLWHGAIIZYKD-PDGQHHTCSA-N 0 2 387.439 4.785 50 10 GJCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc(Sc2ccccc2)o1 ZINC000001210718 209314788 /nfs/dbraw/zinc/31/47/88/209314788.db2.gz XQUMFWWBIGLTJU-GHRIWEEISA-N 0 2 390.420 4.938 50 10 GJCALN CCN1c2ccccc2-c2nc3ccccc3n2[C@H]1c1cc([N+](=O)[O-])ccc1O ZINC000001307205 209319181 /nfs/dbraw/zinc/31/91/81/209319181.db2.gz VXZAZQDSIRDWLB-QFIPXVFZSA-N 0 2 386.411 4.704 50 10 GJCALN O=S(=O)(Nc1nc(-c2ccccc2Cl)cs1)c1ccc(F)cc1F ZINC000034257554 210656584 /nfs/dbraw/zinc/65/65/84/210656584.db2.gz GRRCVZVORVCCDH-UHFFFAOYSA-N 0 2 386.832 4.543 50 10 GJCALN CC1=NN(c2cccc(Cl)c2)C(=O)C1C=Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000100922779 570781039 /nfs/dbraw/zinc/78/10/39/570781039.db2.gz LHAYGZMZRMVADV-ZROIWOOFSA-N 0 2 391.214 4.620 50 10 GJCALN CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(Cl)c(O)c(Br)c1 ZINC000014011382 207007979 /nfs/dbraw/zinc/00/79/79/207007979.db2.gz MZZVGQHMAZNGIR-QPEQYQDCSA-N 0 2 391.652 4.614 50 10 GJCALN O=[N+]([O-])c1ccc(O)c([C@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)c1 ZINC000015016297 221326451 /nfs/dbraw/zinc/32/64/51/221326451.db2.gz QBXJFNBAXULQBL-OXJNMPFZSA-N 0 2 393.424 4.604 50 10 GJCALN O=[N+]([O-])c1ccc(O)c([C@@H]2Oc3ccccc3[C@@H]3CC(c4cccs4)=NN32)c1 ZINC000015016296 221326542 /nfs/dbraw/zinc/32/65/42/221326542.db2.gz QBXJFNBAXULQBL-JXFKEZNVSA-N 0 2 393.424 4.604 50 10 GJCALN O=S(=O)(Nc1nc(-c2ccc(F)cc2)cs1)c1ccc(Cl)cc1F ZINC000058704666 207781792 /nfs/dbraw/zinc/78/17/92/207781792.db2.gz ULVKXUDPBJKJON-UHFFFAOYSA-N 0 2 386.832 4.543 50 10 GJCALN O=S(=O)(Nc1ccc(O)c(-c2c(O)ccc3ccccc32)c1)c1cccs1 ZINC000000793392 560178668 /nfs/dbraw/zinc/17/86/68/560178668.db2.gz NYXDSXZBPWSAFA-UHFFFAOYSA-N 0 2 397.477 4.780 50 10 in-vitro GJCALN CC1=NN(c2cccc(Cl)c2)C(=O)C1C=Nc1c(C)cc(C)cc1[N+](=O)[O-] ZINC000101346177 570282831 /nfs/dbraw/zinc/28/28/31/570282831.db2.gz XQCLJZZLGFYHMF-YBEGLDIGSA-N 0 2 384.823 4.584 50 10 GJCALN COc1ccc(-c2csc(Sc3c(C)[nH]n(-c4ccccc4)c3=O)n2)cc1 ZINC000103647790 570296278 /nfs/dbraw/zinc/29/62/78/570296278.db2.gz NQPGWICUYJAASN-GOSISDBHSA-N 0 2 395.509 4.702 50 10 GJCALN O=S(=O)(Nc1cc(Cl)c(O)c(Cl)c1Cl)c1ccc(Cl)cc1 ZINC000000828902 212186412 /nfs/dbraw/zinc/18/64/12/212186412.db2.gz RSKVWTKRRPOKTF-UHFFFAOYSA-N 0 2 387.071 4.807 50 10 GJCALN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1C=Nc1cc([N+](=O)[O-])ccc1Cl ZINC000100044287 570265492 /nfs/dbraw/zinc/26/54/92/570265492.db2.gz OHFASWFSYHHIJV-YBEGLDIGSA-N 0 2 384.823 4.584 50 10 GJCALN CCOC(=O)c1cc(CC)sc1N=CC1C(=O)N(c2ccc(C)cc2)N=C1C ZINC000100209359 570268628 /nfs/dbraw/zinc/26/86/28/570268628.db2.gz VAUDIEHNDDTBHO-LDADJPATSA-N 0 2 397.500 4.514 50 10 GJCALN COc1cccc(NS(=O)(=O)c2cc(/N=N/c3ccccc3)ccc2OC)c1 ZINC000104766316 570905179 /nfs/dbraw/zinc/90/51/79/570905179.db2.gz KDXYAQRNOMQQMF-QURGRASLSA-N 0 2 397.456 4.920 50 10 GJCALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000001249232 206370925 /nfs/dbraw/zinc/37/09/25/206370925.db2.gz AEHCRNDGDYUIJV-LFIBNONCSA-N 0 2 399.233 4.715 50 10 GJCALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2ccccc2Cl)o1 ZINC000005028551 570399903 /nfs/dbraw/zinc/39/99/03/570399903.db2.gz CYJAZSZMVWUCNE-NTCAYCPXSA-N 0 2 396.855 4.546 50 10 GJCALN CC1=NN(c2cccc(Cl)c2)C(=O)C1C=Nc1cc([N+](=O)[O-])ccc1Cl ZINC000101083885 570797333 /nfs/dbraw/zinc/79/73/33/570797333.db2.gz HSILCZRXMJKCBK-NTEUORMPSA-N 0 2 391.214 4.620 50 10 GJCALN CCc1cccc2c(C=C3C(=O)NC(=O)N(c4cccc(C)c4C)C3=O)c[nH]c21 ZINC000020235749 207183814 /nfs/dbraw/zinc/18/38/14/207183814.db2.gz BIEGCPXABBFOFB-WQRHYEAKSA-N 0 2 387.439 4.854 50 10 GJCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CC=Cc1ccccc1 ZINC000008995945 136195941 /nfs/dbraw/zinc/19/59/41/136195941.db2.gz BINVLJAEFMLKBL-MAHQCVNESA-N 0 2 386.329 4.768 50 10 GJCALN Cc1[nH]c2ccccc2c1[C@H](c1cc(Cl)cc(Cl)c1[O-])[NH+]1CCOCC1 ZINC000019939160 570232545 /nfs/dbraw/zinc/23/25/45/570232545.db2.gz QUVZHOBLJFFCEX-IBGZPJMESA-N 0 2 391.298 4.910 50 10 GJCALN CCOc1cccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c1 ZINC000033316230 570406274 /nfs/dbraw/zinc/40/62/74/570406274.db2.gz YKQYZIDQRQHIQQ-YBEGLDIGSA-N 0 2 384.819 4.554 50 10 GJCALN Cc1ccc(C=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)s1 ZINC000009058653 212162214 /nfs/dbraw/zinc/16/22/14/212162214.db2.gz BMFVJUHCULECMA-MDWZMJQESA-N 0 2 380.347 4.582 50 10 GJCALN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1C=Nc1ccc([N+](=O)[O-])cc1Cl ZINC000100922833 570780928 /nfs/dbraw/zinc/78/09/28/570780928.db2.gz WFGFKGPBSLVKQM-YBEGLDIGSA-N 0 2 384.823 4.584 50 10 GJCALN CCCC(=O)N[C@@H](c1ccccc1Cl)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000027571762 207327122 /nfs/dbraw/zinc/32/71/22/207327122.db2.gz XGBKNERJKOJFIP-SFHVURJKSA-N 0 2 399.834 4.508 50 10 GJCALN COc1ccc(C)cc1S(=O)(=O)Nc1nc(-c2ccc(C)c(C)c2)cs1 ZINC000028047662 207335529 /nfs/dbraw/zinc/33/55/29/207335529.db2.gz PHTYRUHBBUAODI-UHFFFAOYSA-N 0 2 388.514 4.545 50 10 GJCALN CC1=NN(c2cccc(Cl)c2)C(=O)C1C=Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000100044360 208372322 /nfs/dbraw/zinc/37/23/22/208372322.db2.gz LHAYGZMZRMVADV-NTEUORMPSA-N 0 2 391.214 4.620 50 10 GJCALN Cc1cc(C)c(N2C(=O)NC(=O)C(=Cc3cn(C)c4ccccc34)C2=O)c(C)c1 ZINC000006897395 570694086 /nfs/dbraw/zinc/69/40/86/570694086.db2.gz OZDXJYRUVQBFDB-WQRHYEAKSA-N 0 2 387.439 4.610 50 10 GJCALN CC1=NN(c2ccc(Cl)cc2)C(=O)C1C=Nc1c(C)cc(C)cc1[N+](=O)[O-] ZINC000101357774 570819739 /nfs/dbraw/zinc/81/97/39/570819739.db2.gz GQJJBZKRMYWFMT-YBEGLDIGSA-N 0 2 384.823 4.584 50 10 GJCALN O=C1/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC(=S)N1Cc1ccco1 ZINC000004690276 220748129 /nfs/dbraw/zinc/74/81/29/220748129.db2.gz JMUFSWWTCPVVJW-SDQBBNPISA-N 0 2 386.281 4.693 50 10 GJCALN CCCC(=O)N[C@H](c1ccc(Cl)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004844874 570338982 /nfs/dbraw/zinc/33/89/82/570338982.db2.gz QYTDJFIAPKSMEO-GOSISDBHSA-N 0 2 399.834 4.508 50 10 GJCALN CC(=O)Nc1[nH]n(-c2ccccc2)c(=O)c1N=Nc1cccc(C(F)(F)F)c1 ZINC000101553789 570826851 /nfs/dbraw/zinc/82/68/51/570826851.db2.gz NINLOUSABBEDME-WCWDXBQESA-N 0 2 389.337 4.971 50 10 GJCALN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1C=Nc1ccc(Cl)cc1[N+](=O)[O-] ZINC000100501236 208375450 /nfs/dbraw/zinc/37/54/50/208375450.db2.gz AEEDXFZQPFBBDE-YBEGLDIGSA-N 0 2 384.823 4.584 50 10 GJCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1c2ccccc2cc2ccccc21 ZINC000012292883 221176396 /nfs/dbraw/zinc/17/63/96/221176396.db2.gz OKJWTOBUUJGNRU-JCMHNJIXSA-N 0 2 392.414 4.659 50 10 GJCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=Cc1c[nH]c2ccccc12 ZINC000016956547 207080474 /nfs/dbraw/zinc/08/04/74/207080474.db2.gz JCJTYKIOKLGLCK-NVNXTCNLSA-N 0 2 399.328 4.693 50 10 GJCALN CCCc1[nH]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccccn1 ZINC000100423258 208377429 /nfs/dbraw/zinc/37/74/29/208377429.db2.gz GSYIXYDUBXKDML-AQTBWJFISA-N 0 2 377.473 4.580 50 10 GJCALN CCCC(=O)N[C@@H](c1ccc(Cl)cc1)c1cc([N+](=O)[O-])c2cccnc2c1O ZINC000004844873 570339097 /nfs/dbraw/zinc/33/90/97/570339097.db2.gz QYTDJFIAPKSMEO-SFHVURJKSA-N 0 2 399.834 4.508 50 10 GJCALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000001261571 212232996 /nfs/dbraw/zinc/23/29/96/212232996.db2.gz GKWXPVYKHAXXOX-SFQUDFHCSA-N 0 2 396.855 4.546 50 10 GJCALN CCN1c2ccccc2-c2nc3ccccc3n2[C@@H]1c1cc([N+](=O)[O-])ccc1O ZINC000005197746 206597443 /nfs/dbraw/zinc/59/74/43/206597443.db2.gz VXZAZQDSIRDWLB-JOCHJYFZSA-N 0 2 386.411 4.704 50 10 GJCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=Cc1ccc2c(c1)Cc1ccccc1-2 ZINC000002286576 136193501 /nfs/dbraw/zinc/19/35/01/136193501.db2.gz GHVNKFXAWRHKMP-FYJGNVAPSA-N 0 2 380.403 4.765 50 10 GJCALN S=C(NN=c1nnc(-c2ccccc2)c(-c2ccccc2)[nH]1)Nc1ccccc1 ZINC000006575848 570483764 /nfs/dbraw/zinc/48/37/64/570483764.db2.gz MAWDJDAJSIOOFA-UHFFFAOYSA-N 0 2 398.495 4.519 50 10 GJCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)c(O)c(Cl)c3)C2=O)cc1 ZINC000008742368 221054276 /nfs/dbraw/zinc/05/42/76/221054276.db2.gz LKUKBMXNOKYYCJ-WUXMJOGZSA-N 0 2 391.210 4.514 50 10 GJCALN O=S(=O)(Nc1nc(-c2ccc(Cl)cc2)cs1)c1ccc(F)cc1F ZINC000058701167 222055996 /nfs/dbraw/zinc/05/59/96/222055996.db2.gz UHIMLOGOHSNRME-UHFFFAOYSA-N 0 2 386.832 4.543 50 10 GJCALN CCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1 ZINC000033398308 570302601 /nfs/dbraw/zinc/30/26/01/570302601.db2.gz AWYCNYSLLONIDF-QINSGFPZSA-N 0 2 384.819 4.636 50 10 GJCALN O=C1NC(=O)N(c2ccc(OCc3ccccc3)cc2)C(=O)C1=Cc1ccccc1 ZINC000033316187 570972557 /nfs/dbraw/zinc/97/25/57/570972557.db2.gz MBYPQVDTGQJKOE-QNGOZBTKSA-N 0 2 398.418 4.772 50 10 GJCALN Cc1c(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc2n1C ZINC000001270075 212234391 /nfs/dbraw/zinc/23/43/91/212234391.db2.gz HPYRLNMDFZOURS-GZTJUZNOSA-N 0 2 393.830 4.647 50 10 GJCALN CC1=NN(c2ccc(Cl)cc2)C(=O)C1C=Nc1c(C)cc(C)cc1[N+](=O)[O-] ZINC000100024997 208369862 /nfs/dbraw/zinc/36/98/62/208369862.db2.gz GQJJBZKRMYWFMT-MHWRWJLKSA-N 0 2 384.823 4.584 50 10 GJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3Cc3ccccc3)C2=O)cc1 ZINC000008742748 221054552 /nfs/dbraw/zinc/05/45/52/221054552.db2.gz UJYUIVVOBQNISJ-RCCKNPSSSA-N 0 2 399.450 4.606 50 10 GJCALN CCOC(=O)c1c(C)c(C)sc1N=CC1C(=O)N(c2ccc(C)cc2)N=C1C ZINC000100517996 570272912 /nfs/dbraw/zinc/27/29/12/570272912.db2.gz VLQHTJCBTWNDRH-GZTJUZNOSA-N 0 2 397.500 4.569 50 10 GJCALN O=S(=O)(Nc1nc(-c2ccco2)c(-c2ccco2)s1)c1ccc(F)cc1 ZINC000012521009 570827428 /nfs/dbraw/zinc/82/74/28/570827428.db2.gz BFGOYPDCPYMMKX-UHFFFAOYSA-N 0 2 390.417 4.603 50 10 GJCALN O=c1cc(-c2ccccc2)c2cc(Cl)c(O)c(CNc3cccnc3)c2o1 ZINC000013690342 570775604 /nfs/dbraw/zinc/77/56/04/570775604.db2.gz LPNPMBRRXFBDIO-UHFFFAOYSA-N 0 2 378.815 4.826 50 10 GJCALN COc1ccc(N=Nc2c(Nc3ccccc3)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000102151889 570842088 /nfs/dbraw/zinc/84/20/88/570842088.db2.gz ISUQFWQYQRWIEV-NZXNHFJFSA-N 0 2 385.427 4.620 50 10 GJCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)[nH]c4ccc(C)cc43)C2=O)cc1 ZINC000020119392 136202639 /nfs/dbraw/zinc/20/26/39/136202639.db2.gz UFJHTTSXGRIGMW-UNOMPAQXSA-N 0 2 387.439 4.854 50 10 GJCALN O=S(=O)(Nc1nc(-c2ccccc2)cs1)c1cccc(C(F)(F)F)c1 ZINC000006623185 570506664 /nfs/dbraw/zinc/50/66/64/570506664.db2.gz FWTCQPYLOXTLML-UHFFFAOYSA-N 0 2 384.404 4.630 50 10 GJCALN CC1=NN(c2cccc(Cl)c2)C(=O)C1C=Nc1ccc([N+](=O)[O-])cc1Cl ZINC000100922783 570781081 /nfs/dbraw/zinc/78/10/81/570781081.db2.gz FGIOXGLZPNIWKO-ZROIWOOFSA-N 0 2 391.214 4.620 50 10 GJCALN Cc1ccc(-c2csc(NS(=O)(=O)c3ccc(F)cc3Cl)n2)cc1 ZINC000170593216 570851759 /nfs/dbraw/zinc/85/17/59/570851759.db2.gz MZWRVLZHVMEOQT-UHFFFAOYSA-N 0 2 382.869 4.712 50 10 GJCALN O=[N+]([O-])c1ccc(O)c([C@@H]2Oc3ccccc3[C@H]3CC(c4cccs4)=NN32)c1 ZINC000015016298 207041163 /nfs/dbraw/zinc/04/11/63/207041163.db2.gz QBXJFNBAXULQBL-UZLBHIALSA-N 0 2 393.424 4.604 50 10 GJCALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccccc1 ZINC000008741262 221054080 /nfs/dbraw/zinc/05/40/80/221054080.db2.gz XCNPSDBWWMTZMS-STZFKDTASA-N 0 2 399.450 4.909 50 10 GJCALN