smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#CC(C(=O)CSc1nnc(-c2ccccc2)o1)c1nc(-c2ccccc2)cs1 ZINC000032777059 526504177 /nfs/dbraw/zinc/50/41/77/526504177.db2.gz OZPUIEMIGYERIA-MRXNPFEDSA-N 0 2 418.503 4.829 50 30 HJEALN N#C[C@H](C(=O)CSc1nnc(-c2ccccc2)o1)c1nc(-c2ccccc2)cs1 ZINC000032777059 526504188 /nfs/dbraw/zinc/50/41/88/526504188.db2.gz OZPUIEMIGYERIA-MRXNPFEDSA-N 0 2 418.503 4.829 50 30 HJEALN N#CC(C(=O)CSc1ccc2c(c1)OCCO2)c1nc(-c2ccccc2)cs1 ZINC000040063047 526504422 /nfs/dbraw/zinc/50/44/22/526504422.db2.gz OYWSTWKPCZJEEX-MRXNPFEDSA-N 0 2 408.504 4.550 50 30 HJEALN N#C[C@H](C(=O)CSc1ccc2c(c1)OCCO2)c1nc(-c2ccccc2)cs1 ZINC000040063047 526504430 /nfs/dbraw/zinc/50/44/30/526504430.db2.gz OYWSTWKPCZJEEX-MRXNPFEDSA-N 0 2 408.504 4.550 50 30 HJEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)cc2)S1)c1ccccc1 ZINC000005101582 557635730 /nfs/dbraw/zinc/63/57/30/557635730.db2.gz ABDXXAJGRDNAGT-PLVXZXGYSA-N 0 2 400.891 4.521 50 30 HJEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S1)c1ccccc1 ZINC000005101582 557635735 /nfs/dbraw/zinc/63/57/35/557635735.db2.gz ABDXXAJGRDNAGT-PLVXZXGYSA-N 0 2 400.891 4.521 50 30 HJEALN Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N ZINC000101461027 559146987 /nfs/dbraw/zinc/14/69/87/559146987.db2.gz GAGHFRIDUMQZOT-NRFANRHFSA-N 0 2 411.490 4.805 50 30 HJEALN CCc1ccccc1NN=C1C(=O)N(c2ccccc2C)N=C1c1ccc(OC)cc1 ZINC000018192726 560782150 /nfs/dbraw/zinc/78/21/50/560782150.db2.gz BHDQXWCLJAMIRR-SOYKGTTHSA-N 0 2 412.493 4.785 50 30 HJEALN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccco3)sc2c1 ZINC000102803367 560826511 /nfs/dbraw/zinc/82/65/11/560826511.db2.gz VQLAVEZRTRLSMZ-SELCWUDQSA-N 0 2 420.446 4.671 50 30 HJEALN Cc1cc(O)c(C(=O)/C=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c(=O)o1 ZINC000016407450 569041277 /nfs/dbraw/zinc/04/12/77/569041277.db2.gz ADZPURGOVMXJQT-FMIVXFBMSA-N 0 2 416.408 4.542 50 30 HJEALN COc1ccc(-c2csc(N3N=C(C)C(=NNc4ccc(C)cc4C)C3=O)n2)cc1 ZINC000252462625 569286997 /nfs/dbraw/zinc/28/69/97/569286997.db2.gz UWNAJXBPVURRMC-UHFFFAOYSA-N 0 2 419.510 4.626 50 30 HJEALN Cc1ccc(N=C2SC(CC(=O)Nc3cc(Cl)ccc3Cl)C(=O)N2C)cc1 ZINC000252621423 569307727 /nfs/dbraw/zinc/30/77/27/569307727.db2.gz MYHGVPNOJCIWER-INIZCTEOSA-N 0 2 422.337 4.892 50 30 HJEALN CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@@H]1c1ccc(Cl)cc1 ZINC000000836149 557096459 /nfs/dbraw/zinc/09/64/59/557096459.db2.gz ZCCMBQJRBBVELA-MRXNPFEDSA-N 0 2 406.663 4.592 50 30 HJEALN CC/N=C1/SC(CC(=O)Nc2ccc(C)c(C)c2)C(=O)N1C1CCCCCC1 ZINC000000992039 557135335 /nfs/dbraw/zinc/13/53/35/557135335.db2.gz OJTMNLDJBODSOO-VCGVYRDQSA-N 0 2 401.576 4.675 50 30 HJEALN CC/N=C1/S[C@H](CC(=O)Nc2ccc(C)c(C)c2)C(=O)N1C1CCCCCC1 ZINC000000992039 557135338 /nfs/dbraw/zinc/13/53/38/557135338.db2.gz OJTMNLDJBODSOO-VCGVYRDQSA-N 0 2 401.576 4.675 50 30 HJEALN COc1ccc(-c2csc(N3N=C(C)C(=NNc4ccc(C)cc4C)C3=O)n2)cc1 ZINC000012447051 558414609 /nfs/dbraw/zinc/41/46/09/558414609.db2.gz UWNAJXBPVURRMC-LKUDQCMESA-N 0 2 419.510 4.626 50 30 HJEALN CCc1ccccc1/N=C1\SC(CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C ZINC000017242406 558826150 /nfs/dbraw/zinc/82/61/50/558826150.db2.gz XHQBEBRULLDIHL-KHUIZHDGSA-N 0 2 409.555 4.963 50 30 HJEALN CCc1ccccc1/N=C1\S[C@H](CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C ZINC000017242406 558826153 /nfs/dbraw/zinc/82/61/53/558826153.db2.gz XHQBEBRULLDIHL-KHUIZHDGSA-N 0 2 409.555 4.963 50 30 HJEALN Cc1ccc(NC(=O)CC2S/C(=N\c3ccc(Cl)cc3)N(C)C2=O)c(C)c1 ZINC000004682476 558894502 /nfs/dbraw/zinc/89/45/02/558894502.db2.gz YXWBSXFVNMJETJ-SLNYWTKHSA-N 0 2 401.919 4.547 50 30 HJEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(Cl)cc3)N(C)C2=O)c(C)c1 ZINC000004682476 558894504 /nfs/dbraw/zinc/89/45/04/558894504.db2.gz YXWBSXFVNMJETJ-SLNYWTKHSA-N 0 2 401.919 4.547 50 30 HJEALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N ZINC000100006182 559128548 /nfs/dbraw/zinc/12/85/48/559128548.db2.gz PNDYBHBJLRGCNV-SFTDATJTSA-N 0 2 411.490 4.596 50 30 HJEALN CC/N=C1\SC(CC(=O)Nc2ccc(C)c(C)c2)C(=O)N1C1CCCCCC1 ZINC000103892025 560844843 /nfs/dbraw/zinc/84/48/43/560844843.db2.gz OJTMNLDJBODSOO-VLZBMTSBSA-N 0 2 401.576 4.675 50 30 HJEALN CC/N=C1\S[C@H](CC(=O)Nc2ccc(C)c(C)c2)C(=O)N1C1CCCCCC1 ZINC000103892025 560844845 /nfs/dbraw/zinc/84/48/45/560844845.db2.gz OJTMNLDJBODSOO-VLZBMTSBSA-N 0 2 401.576 4.675 50 30 HJEALN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccco3)nc2c(C)c1 ZINC000000796076 568481431 /nfs/dbraw/zinc/48/14/31/568481431.db2.gz QZKLPHAJWZMAKN-SFHVURJKSA-N 0 2 420.446 4.882 50 30 HJEALN CN(C)c1ccc(-c2nc3cc(/N=C/c4cc([N+](=O)[O-])ccc4O)ccc3o2)cc1 ZINC000000826375 568499155 /nfs/dbraw/zinc/49/91/55/568499155.db2.gz QUISVBWHVNEDPJ-YDZHTSKRSA-N 0 2 402.410 4.925 50 30 HJEALN O=C(NC(=O)c1ccc(Cl)cc1)N/C(=N\c1ccccc1)C(Cl)(Cl)Cl ZINC000012414142 568716956 /nfs/dbraw/zinc/71/69/56/568716956.db2.gz ZTFLPRRCSCHNEG-UHFFFAOYSA-N 0 2 419.095 4.880 50 30 HJEALN Cc1c(Cl)cccc1N=C1SC(CC(=O)Nc2cccc(Cl)c2)C(=O)N1C ZINC000252603435 569297239 /nfs/dbraw/zinc/29/72/39/569297239.db2.gz FRACDLCLZLLKKV-INIZCTEOSA-N 0 2 422.337 4.892 50 30 HJEALN Cc1c(Cl)cccc1N=C1S[C@@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1C ZINC000252603435 569297240 /nfs/dbraw/zinc/29/72/40/569297240.db2.gz FRACDLCLZLLKKV-INIZCTEOSA-N 0 2 422.337 4.892 50 30 HJEALN Cc1c(Cl)cccc1/N=C1\SC(CC(=O)Nc2cccc(Cl)c2)C(=O)N1C ZINC000001000741 557139501 /nfs/dbraw/zinc/13/95/01/557139501.db2.gz FRACDLCLZLLKKV-LTUQMTLXSA-N 0 2 422.337 4.892 50 30 HJEALN Cc1c(Cl)cccc1/N=C1\S[C@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1C ZINC000001000741 557139505 /nfs/dbraw/zinc/13/95/05/557139505.db2.gz FRACDLCLZLLKKV-LTUQMTLXSA-N 0 2 422.337 4.892 50 30 HJEALN Cc1[nH]n(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(=O)c1C=NC1CCCCC1 ZINC000003140700 568858191 /nfs/dbraw/zinc/85/81/91/568858191.db2.gz RLDODDKHQDQCBB-IOXBOXJCSA-N 0 2 423.332 4.801 50 30 HJEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000001450319 568986113 /nfs/dbraw/zinc/98/61/13/568986113.db2.gz RGMICJJAZIOCGO-MRXNPFEDSA-N 0 2 419.220 4.666 50 30 HJEALN N#Cc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1Cl ZINC000170643623 569289140 /nfs/dbraw/zinc/28/91/40/569289140.db2.gz ZPGHQDSXFQQLAU-UHFFFAOYSA-N 0 2 410.307 4.789 50 30 HJEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)cc2Cl)S1)C(C)C ZINC000252597189 569296565 /nfs/dbraw/zinc/29/65/65/569296565.db2.gz CPAUPBHCRRHINU-CYBMUJFWSA-N 0 2 401.319 4.782 50 30 HJEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1)C(C)C ZINC000252597189 569296566 /nfs/dbraw/zinc/29/65/66/569296566.db2.gz CPAUPBHCRRHINU-CYBMUJFWSA-N 0 2 401.319 4.782 50 30 HJEALN CC(=O)[C@H](C(=O)Nc1ccc(F)cc1)[C@H](c1ccc(Cl)cc1Cl)C(C#N)C#N ZINC000000823040 557092801 /nfs/dbraw/zinc/09/28/01/557092801.db2.gz VXNIHWLXNLSQRT-OALUTQOASA-N 0 2 418.255 4.723 50 30 HJEALN Cc1ccc2c(c1)s/c(=N\N=C\c1cc([N+](=O)[O-])ccc1O)n2Cc1ccccc1 ZINC000013939835 558603976 /nfs/dbraw/zinc/60/39/76/558603976.db2.gz WLKQGIPITQHSBN-KRLZMICPSA-N 0 2 418.478 4.608 50 30 HJEALN O=C(C(/C=N/O)=NNc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1 ZINC000100467982 559204199 /nfs/dbraw/zinc/20/41/99/559204199.db2.gz VABWLJMGRPEJSW-XFGNKMNKSA-N 0 2 414.181 4.579 50 30 HJEALN Cc1cc2sc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccco3)nc2c(C)c1 ZINC000000796077 568481354 /nfs/dbraw/zinc/48/13/54/568481354.db2.gz QZKLPHAJWZMAKN-GOSISDBHSA-N 0 2 420.446 4.882 50 30 HJEALN Cc1ccc(/N=C2\NC(=O)C(CC(=O)Nc3cccc(Cl)c3C)S2)cc1C ZINC000007883354 569315136 /nfs/dbraw/zinc/31/51/36/569315136.db2.gz BIRGJNTVXRHWNB-KRWDZBQOSA-N 0 2 401.919 4.513 50 30 HJEALN CCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2nc3ccccc3[nH]2)c1=O ZINC000002319267 569374579 /nfs/dbraw/zinc/37/45/79/569374579.db2.gz NFVWAGHLFXDHCU-UHFFFAOYSA-N 0 2 418.497 4.806 50 30 HJEALN Cc1csc([C@@H](C#N)C(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)n1 ZINC000040089619 571159752 /nfs/dbraw/zinc/15/97/52/571159752.db2.gz BZRDMPSRKYANPK-KRWDZBQOSA-N 0 2 409.536 4.507 50 30 HJEALN FC(F)C1N=NC(=S)N1N=Cc1ccc(COc2cc(Cl)ccc2Cl)o1 ZINC000036611085 526269952 /nfs/dbraw/zinc/26/99/52/526269952.db2.gz AITQYKUJAXEOQL-CGOBSMCZSA-N 0 2 419.240 4.865 50 30 HJEALN Cc1csc([C@@H](C#N)C(=O)C=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)n1 ZINC000040150547 526400701 /nfs/dbraw/zinc/40/07/01/526400701.db2.gz BJHTYGGOHOYWSL-WAVCKPEOSA-N 0 2 400.866 4.628 50 30 HJEALN N#CC(C(=O)CSc1ncnc2ccsc21)c1nc(-c2ccccc2)cs1 ZINC000032777249 526491433 /nfs/dbraw/zinc/49/14/33/526491433.db2.gz QVVSABHJIAZLEV-ZDUSSCGKSA-N 0 2 408.533 4.783 50 30 HJEALN N#C[C@@H](C(=O)CSc1ncnc2ccsc21)c1nc(-c2ccccc2)cs1 ZINC000032777249 526491438 /nfs/dbraw/zinc/49/14/38/526491438.db2.gz QVVSABHJIAZLEV-ZDUSSCGKSA-N 0 2 408.533 4.783 50 30 HJEALN Cc1ccc(NC(=O)CC2S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)c(C)c1 ZINC000005578352 557663029 /nfs/dbraw/zinc/66/30/29/557663029.db2.gz IHGRUDSAZWJHBE-QGZVFWFLSA-N 0 2 401.919 4.513 50 30 HJEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)c(C)c1 ZINC000005578352 557663030 /nfs/dbraw/zinc/66/30/30/557663030.db2.gz IHGRUDSAZWJHBE-QGZVFWFLSA-N 0 2 401.919 4.513 50 30 HJEALN CCc1ccc(/N=C2/SC(CC(=O)Nc3cc(Cl)ccc3C)C(=O)N2C)cc1 ZINC000004690443 558899700 /nfs/dbraw/zinc/89/97/00/558899700.db2.gz NELHSPAQXCQLLP-MLSMKVKPSA-N 0 2 415.946 4.801 50 30 HJEALN CC/N=C1\SC(CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCC1 ZINC000100203709 559177161 /nfs/dbraw/zinc/17/71/61/559177161.db2.gz JLTBFHFYLXXLLB-BAOKRACBSA-N 0 2 414.358 4.585 50 30 HJEALN CC/N=C1\S[C@@H](CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCC1 ZINC000100203709 559177163 /nfs/dbraw/zinc/17/71/63/559177163.db2.gz JLTBFHFYLXXLLB-BAOKRACBSA-N 0 2 414.358 4.585 50 30 HJEALN COc1ccc(-n2c(-c3ccccc3)c(C#N)c(O)c(Cc3ccccc3)c2=O)cc1 ZINC000005432984 560587134 /nfs/dbraw/zinc/58/71/34/560587134.db2.gz DOHKEAUUQUIJGE-UHFFFAOYSA-N 0 2 408.457 4.681 50 30 HJEALN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=NNc1ccc(Oc2ccccc2)cc1 ZINC000101380921 560793777 /nfs/dbraw/zinc/79/37/77/560793777.db2.gz BMFRIZWOGNNMEF-DARPEHSRSA-N 0 2 415.409 4.578 50 30 HJEALN Cc1csc(C(C#N)C(=O)CSc2nnc(Nc3ccc(C)c(C)c3)s2)n1 ZINC000007183039 568473794 /nfs/dbraw/zinc/47/37/94/568473794.db2.gz RZJJUKVXEKVMEG-CQSZACIVSA-N 0 2 415.569 4.632 50 30 HJEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(Nc3ccc(C)c(C)c3)s2)n1 ZINC000007183039 568473795 /nfs/dbraw/zinc/47/37/95/568473795.db2.gz RZJJUKVXEKVMEG-CQSZACIVSA-N 0 2 415.569 4.632 50 30 HJEALN CCc1ccc(NC(=O)CC2SC(=NN=C(C)C3CCCCC3)NC2=O)cc1 ZINC000252603639 569297259 /nfs/dbraw/zinc/29/72/59/569297259.db2.gz FSQXXBMEMRKDKW-SFHVURJKSA-N 0 2 400.548 4.962 50 30 HJEALN CCc1ccc(NC(=O)C[C@@H]2SC(=NN=C(C)C3CCCCC3)NC2=O)cc1 ZINC000252603639 569297260 /nfs/dbraw/zinc/29/72/60/569297260.db2.gz FSQXXBMEMRKDKW-SFHVURJKSA-N 0 2 400.548 4.962 50 30 HJEALN Cc1nc(-c2ccccc2)sc1C(O)=C1[C@@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N ZINC000012953801 569405237 /nfs/dbraw/zinc/40/52/37/569405237.db2.gz ITWHASFVDJHMHL-QZTJIDSGSA-N 0 2 414.446 4.657 50 30 HJEALN Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1[C@@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N ZINC000012953801 569405238 /nfs/dbraw/zinc/40/52/38/569405238.db2.gz ITWHASFVDJHMHL-QZTJIDSGSA-N 0 2 414.446 4.657 50 30 HJEALN CC(=O)[C@@H](C(=O)Nc1ccc(F)cc1)[C@H](c1ccc(Cl)cc1Cl)C(C#N)C#N ZINC000000823041 557092831 /nfs/dbraw/zinc/09/28/31/557092831.db2.gz VXNIHWLXNLSQRT-MOPGFXCFSA-N 0 2 418.255 4.723 50 30 HJEALN COc1cccc(OC)c1/C(O)=N/c1c(=O)oc2ccccc2c1NC1CCCC1 ZINC000020274538 558353353 /nfs/dbraw/zinc/35/33/53/558353353.db2.gz HLOHZNMFGBGVMS-UHFFFAOYSA-N 0 2 408.454 4.801 50 30 HJEALN Cc1c(C(=O)C(C#N)c2ncc(C(F)(F)F)cc2Cl)cnn1-c1ccc(F)cc1 ZINC000058776418 558930105 /nfs/dbraw/zinc/93/01/05/558930105.db2.gz HDFQBWHMKSJLIU-AWEZNQCLSA-N 0 2 422.769 4.877 50 30 HJEALN CC/N=C1\SC(CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C1CCCCC1 ZINC000100203677 559177105 /nfs/dbraw/zinc/17/71/05/559177105.db2.gz GYPYOUFEPOPGBV-WXVFVKJXSA-N 0 2 407.967 4.630 50 30 HJEALN CC/N=C1\S[C@@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C1CCCCC1 ZINC000100203677 559177107 /nfs/dbraw/zinc/17/71/07/559177107.db2.gz GYPYOUFEPOPGBV-WXVFVKJXSA-N 0 2 407.967 4.630 50 30 HJEALN CC/N=C1/SC(CC(=O)Nc2ccc(C)c(Cl)c2)C(=O)N1C1CCCCC1 ZINC000005727627 560854690 /nfs/dbraw/zinc/85/46/90/560854690.db2.gz LGNLHLQKVNPMOV-XGIGFIBQSA-N 0 2 407.967 4.630 50 30 HJEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)C(=O)N1C1CCCCC1 ZINC000005727627 560854693 /nfs/dbraw/zinc/85/46/93/560854693.db2.gz LGNLHLQKVNPMOV-XGIGFIBQSA-N 0 2 407.967 4.630 50 30 HJEALN Cc1ccccc1N=C1SC(CC(=O)Nc2ccc(Cl)cc2C)C(=O)N1C ZINC000252628119 569051316 /nfs/dbraw/zinc/05/13/16/569051316.db2.gz SIKRRANROLAKGJ-KRWDZBQOSA-N 0 2 401.919 4.547 50 30 HJEALN Cc1ccccc1N=C1S[C@@H](CC(=O)Nc2ccc(Cl)cc2C)C(=O)N1C ZINC000252628119 569051317 /nfs/dbraw/zinc/05/13/17/569051317.db2.gz SIKRRANROLAKGJ-KRWDZBQOSA-N 0 2 401.919 4.547 50 30 HJEALN Cc1ccc(N=C2SC(CC(=O)Nc3ccc(Cl)cc3C)C(=O)N2C)cc1 ZINC000252627131 569310874 /nfs/dbraw/zinc/31/08/74/569310874.db2.gz RNHXUUOSZLTGET-QGZVFWFLSA-N 0 2 401.919 4.547 50 30 HJEALN Cc1ccccc1N=C1SC(CC(=O)Nc2ccc(Cl)cc2C)C(=O)N1C ZINC000252628120 569311165 /nfs/dbraw/zinc/31/11/65/569311165.db2.gz SIKRRANROLAKGJ-QGZVFWFLSA-N 0 2 401.919 4.547 50 30 HJEALN Cc1ccccc1N=C1S[C@H](CC(=O)Nc2ccc(Cl)cc2C)C(=O)N1C ZINC000252628120 569311166 /nfs/dbraw/zinc/31/11/66/569311166.db2.gz SIKRRANROLAKGJ-QGZVFWFLSA-N 0 2 401.919 4.547 50 30 HJEALN Cc1ccc(/N=C2/NC(=O)C(CC(=O)Nc3ccccc3C(F)(F)F)S2)cc1C ZINC000000996698 525968546 /nfs/dbraw/zinc/96/85/46/525968546.db2.gz KYASERCCSIUFGP-INIZCTEOSA-N 0 2 421.444 4.570 50 30 HJEALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N ZINC000001088074 557176849 /nfs/dbraw/zinc/17/68/49/557176849.db2.gz PNDYBHBJLRGCNV-NHCUHLMSSA-N 0 2 411.490 4.596 50 30 HJEALN O=C(c1cc(Cl)ccc1O)C1=CSc2nnc(-c3ccc(Cl)cc3)n2N=C1 ZINC000068712481 558864368 /nfs/dbraw/zinc/86/43/68/558864368.db2.gz JFHMOCSDUFIDIG-UHFFFAOYSA-N 0 2 417.277 4.664 50 30 HJEALN Cc1csc(C(C#N)C(=O)CSc2nc3ccccc3n2-c2ccccc2)n1 ZINC000006909037 569178773 /nfs/dbraw/zinc/17/87/73/569178773.db2.gz ZQKPNTHANOTWQL-INIZCTEOSA-N 0 2 404.520 4.759 50 30 HJEALN Cc1csc([C@@H](C#N)C(=O)CSc2nc3ccccc3n2-c2ccccc2)n1 ZINC000006909037 569178774 /nfs/dbraw/zinc/17/87/74/569178774.db2.gz ZQKPNTHANOTWQL-INIZCTEOSA-N 0 2 404.520 4.759 50 30 HJEALN CCc1ccccc1NC(=O)CC1SC(=Nc2cccc3ccccc32)N(C)C1=O ZINC000252620092 569303866 /nfs/dbraw/zinc/30/38/66/569303866.db2.gz LXGFIFYDXICFIF-OAQYLSRUSA-N 0 2 417.534 4.992 50 30 HJEALN CCc1ccccc1NC(=O)C[C@H]1SC(=Nc2cccc3ccccc32)N(C)C1=O ZINC000252620092 569303868 /nfs/dbraw/zinc/30/38/68/569303868.db2.gz LXGFIFYDXICFIF-OAQYLSRUSA-N 0 2 417.534 4.992 50 30 HJEALN N#CC(C(=O)CSc1nnc(-c2ccccc2)o1)c1nc(-c2ccccc2)cs1 ZINC000032777061 526491518 /nfs/dbraw/zinc/49/15/18/526491518.db2.gz OZPUIEMIGYERIA-INIZCTEOSA-N 0 2 418.503 4.829 50 30 HJEALN N#C[C@@H](C(=O)CSc1nnc(-c2ccccc2)o1)c1nc(-c2ccccc2)cs1 ZINC000032777061 526491528 /nfs/dbraw/zinc/49/15/28/526491528.db2.gz OZPUIEMIGYERIA-INIZCTEOSA-N 0 2 418.503 4.829 50 30 HJEALN CC(=O)[C@H](C(=O)Nc1ccc(F)cc1)[C@@H](c1ccc(Cl)cc1Cl)C(C#N)C#N ZINC000000823038 557092829 /nfs/dbraw/zinc/09/28/29/557092829.db2.gz VXNIHWLXNLSQRT-RBUKOAKNSA-N 0 2 418.255 4.723 50 30 HJEALN CC/N=C1/SC(CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCC1 ZINC000000986991 557132564 /nfs/dbraw/zinc/13/25/64/557132564.db2.gz JLTBFHFYLXXLLB-GALDBLJUSA-N 0 2 414.358 4.585 50 30 HJEALN CC/N=C1/S[C@H](CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCC1 ZINC000000986991 557132565 /nfs/dbraw/zinc/13/25/65/557132565.db2.gz JLTBFHFYLXXLLB-GALDBLJUSA-N 0 2 414.358 4.585 50 30 HJEALN Cc1ccc(NC(=O)CC2S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)cc1C ZINC000005601551 557664788 /nfs/dbraw/zinc/66/47/88/557664788.db2.gz PYFUITVHLRHSSO-QGZVFWFLSA-N 0 2 401.919 4.513 50 30 HJEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)cc1C ZINC000005601551 557664789 /nfs/dbraw/zinc/66/47/89/557664789.db2.gz PYFUITVHLRHSSO-QGZVFWFLSA-N 0 2 401.919 4.513 50 30 HJEALN COC(C)(C)C(=O)[C@H](C(=O)c1ccccc1)C(=CC(=O)c1ccccc1)C(C)(C)OC ZINC000039707473 558822470 /nfs/dbraw/zinc/82/24/70/558822470.db2.gz SZTDQPLEAFDAOO-DBJZRZIFSA-N 0 2 422.521 4.714 50 30 HJEALN COC(C)(C)C(=O)C(C(=CC(=O)c1ccccc1)C(C)(C)OC)=C(O)c1ccccc1 ZINC000039707473 558822472 /nfs/dbraw/zinc/82/24/72/558822472.db2.gz SZTDQPLEAFDAOO-DBJZRZIFSA-N 0 2 422.521 4.714 50 30 HJEALN Cc1ccc(NC(=O)CC2S/C(=N\c3ccc(Cl)cc3)N(C)C2=O)c(C)c1 ZINC000004682477 558894486 /nfs/dbraw/zinc/89/44/86/558894486.db2.gz YXWBSXFVNMJETJ-WXVFVKJXSA-N 0 2 401.919 4.547 50 30 HJEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(Cl)cc3)N(C)C2=O)c(C)c1 ZINC000004682477 558894489 /nfs/dbraw/zinc/89/44/89/558894489.db2.gz YXWBSXFVNMJETJ-WXVFVKJXSA-N 0 2 401.919 4.547 50 30 HJEALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(=O)Nc2ccc(C(C)C)cc2)cc1 ZINC000004884904 559196762 /nfs/dbraw/zinc/19/67/62/559196762.db2.gz CFBKOHYRKVZHHE-UHFFFAOYSA-N 0 2 413.499 4.852 50 30 HJEALN O=C1C(=O)N(Cc2ccccc2)[C@@H](c2ccc(Cl)cc2)C1=C(O)c1ccccc1 ZINC000102801497 560828612 /nfs/dbraw/zinc/82/86/12/560828612.db2.gz WEPMCFQEMARPTC-MRJHHRETSA-N 0 2 403.865 4.962 50 30 HJEALN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccco3)sc2c1 ZINC000000796060 568481421 /nfs/dbraw/zinc/48/14/21/568481421.db2.gz JZTLDRUFUWDHHU-KRWDZBQOSA-N 0 2 406.419 4.574 50 30 HJEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000001450318 568985993 /nfs/dbraw/zinc/98/59/93/568985993.db2.gz RGMICJJAZIOCGO-INIZCTEOSA-N 0 2 419.220 4.666 50 30 HJEALN Oc1c(Br)cc(C=Nc2cccc3ncccc23)c(O)c1Br ZINC000252628740 569311316 /nfs/dbraw/zinc/31/13/16/569311316.db2.gz SWROMHAJYKSTGV-UHFFFAOYSA-N 0 2 422.076 4.922 50 30 HJEALN CCc1ccccc1NC(=O)CC1SC(=Nc2cccc3ccccc32)N(C)C1=O ZINC000252620091 569303864 /nfs/dbraw/zinc/30/38/64/569303864.db2.gz LXGFIFYDXICFIF-NRFANRHFSA-N 0 2 417.534 4.992 50 30 HJEALN CCc1ccccc1NC(=O)C[C@@H]1SC(=Nc2cccc3ccccc32)N(C)C1=O ZINC000252620091 569303865 /nfs/dbraw/zinc/30/38/65/569303865.db2.gz LXGFIFYDXICFIF-NRFANRHFSA-N 0 2 417.534 4.992 50 30 HJEALN CCC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)cc2)S1)c1ccccc1 ZINC000252622624 569307937 /nfs/dbraw/zinc/30/79/37/569307937.db2.gz NZHMRMBHEHOGJC-KRWDZBQOSA-N 0 2 414.918 4.911 50 30 HJEALN CCC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S1)c1ccccc1 ZINC000252622624 569307939 /nfs/dbraw/zinc/30/79/39/569307939.db2.gz NZHMRMBHEHOGJC-KRWDZBQOSA-N 0 2 414.918 4.911 50 30 HJEALN Cc1c(C)n(C(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[nH]2)c2ccccc12 ZINC000010035298 569395071 /nfs/dbraw/zinc/39/50/71/569395071.db2.gz LBKBIJMKKATVAH-UHFFFAOYSA-N 0 2 414.490 4.725 50 30 HJEALN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccco3)sc2c1 ZINC000008856735 571128018 /nfs/dbraw/zinc/12/80/18/571128018.db2.gz JYZAVSQQNJXQIY-GOSISDBHSA-N 0 2 420.446 4.828 50 30 HJEALN COc1cc(/N=C/c2cccc([N+](=O)[O-])c2O)ccc1-c1cc2ccccc2oc1=O ZINC000009113223 571223606 /nfs/dbraw/zinc/22/36/06/571223606.db2.gz UJUGVEKZWVYVDA-ZMOGYAJESA-N 0 2 416.389 4.833 50 30 HJEALN O=[N+]([O-])c1cc(Cc2ccccc2)cc(C=NN=c2[nH]c3ccccc3s2)c1O ZINC000036476352 527331055 /nfs/dbraw/zinc/33/10/55/527331055.db2.gz BLJJVGBEMRJBKU-LPYMAVHISA-N 0 2 404.451 4.947 50 30 HJEALN Cc1ccc(/N=C2/SC(CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)N2C)cc1C ZINC000004682029 557580754 /nfs/dbraw/zinc/58/07/54/557580754.db2.gz AUDLWHSBADAPKJ-QAYQYMSWSA-N 0 2 415.946 4.855 50 30 HJEALN Cc1ccc(NC(=O)CC2S/C(=N\c3cc(Cl)ccc3Cl)NC2=O)cc1 ZINC000006077691 557686438 /nfs/dbraw/zinc/68/64/38/557686438.db2.gz MBQUWMBXKLBVIR-OAHLLOKOSA-N 0 2 408.310 4.550 50 30 HJEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3cc(Cl)ccc3Cl)NC2=O)cc1 ZINC000006077691 557686440 /nfs/dbraw/zinc/68/64/40/557686440.db2.gz MBQUWMBXKLBVIR-OAHLLOKOSA-N 0 2 408.310 4.550 50 30 HJEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2cc(Cl)ccc2C)S1)C1CCCCC1 ZINC000006995651 557732258 /nfs/dbraw/zinc/73/22/58/557732258.db2.gz VZHDFAPDEMRIOW-ZRWQFTNJSA-N 0 2 420.966 4.521 50 30 HJEALN C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2cc(Cl)ccc2C)S1)C1CCCCC1 ZINC000006995651 557732261 /nfs/dbraw/zinc/73/22/61/557732261.db2.gz VZHDFAPDEMRIOW-ZRWQFTNJSA-N 0 2 420.966 4.521 50 30 HJEALN CCc1ccc(/N=C2/SC(CC(=O)Nc3cc(Cl)ccc3C)C(=O)N2C)cc1 ZINC000004690444 558899705 /nfs/dbraw/zinc/89/97/05/558899705.db2.gz NELHSPAQXCQLLP-QCLNCQLRSA-N 0 2 415.946 4.801 50 30 HJEALN COc1ccc(-c2csc(N3N=C(C)C(=NNc4ccc(C)cc4C)C3=O)n2)cc1 ZINC000098087446 559126803 /nfs/dbraw/zinc/12/68/03/559126803.db2.gz UWNAJXBPVURRMC-QQTULTPQSA-N 0 2 419.510 4.626 50 30 HJEALN CC(=O)C=C(O)c1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3Cl)cs2)c1=O ZINC000100095895 559146824 /nfs/dbraw/zinc/14/68/24/559146824.db2.gz UVICDLDOYJCPEJ-YVMONPNESA-N 0 2 410.282 4.961 50 30 HJEALN CSc1[nH]c(=O)c(C(=O)Nc2nc(-c3ccc4c(c3)CCCC4)cs2)cc1C#N ZINC000024745795 568460996 /nfs/dbraw/zinc/46/09/96/568460996.db2.gz CMRBRGLDNQMKTI-UHFFFAOYSA-N 0 2 422.535 4.635 50 30 HJEALN C=CCn1c(=O)c2ccc(C(=O)Nc3nc4c(cc(C)cc4C)s3)cc2[nH]c1=S ZINC000012553748 568854662 /nfs/dbraw/zinc/85/46/62/568854662.db2.gz XZXQXKDZZIUGRP-UHFFFAOYSA-N 0 2 422.535 4.724 50 30 HJEALN O=C(CC1SC(=Nc2ccccc2)N(C2CCCC2)C1=O)Nc1ccccc1F ZINC000254854874 568910152 /nfs/dbraw/zinc/91/01/52/568910152.db2.gz PNMNTTCESVTIDL-LJQANCHMSA-N 0 2 411.502 4.729 50 30 HJEALN O=C(C[C@H]1SC(=Nc2ccccc2)N(C2CCCC2)C1=O)Nc1ccccc1F ZINC000254854874 568910154 /nfs/dbraw/zinc/91/01/54/568910154.db2.gz PNMNTTCESVTIDL-LJQANCHMSA-N 0 2 411.502 4.729 50 30 HJEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000033414441 525215726 /nfs/dbraw/zinc/21/57/26/525215726.db2.gz YCTBJIWPGUNBSL-HQXWMUDFSA-N 0 2 411.457 4.878 50 30 HJEALN Cc1ccc(/N=C2\NC(=O)C(CC(=O)Nc3cccc(Cl)c3C)S2)cc1C ZINC000007883355 525970233 /nfs/dbraw/zinc/97/02/33/525970233.db2.gz BIRGJNTVXRHWNB-QGZVFWFLSA-N 0 2 401.919 4.513 50 30 HJEALN Cc1ccc(/N=C2/SC(CC(=O)Nc3ccc(C)c(Cl)c3)C(=O)N2C)cc1C ZINC000004682030 557580808 /nfs/dbraw/zinc/58/08/08/557580808.db2.gz AUDLWHSBADAPKJ-JQBIEYAESA-N 0 2 415.946 4.855 50 30 HJEALN Cc1cc([N+](=O)[O-])ccc1/N=C/c1cc(Br)cc(Br)c1O ZINC000086040672 559058376 /nfs/dbraw/zinc/05/83/76/559058376.db2.gz QUYRPCMVRBRCST-REZTVBANSA-N 0 2 414.053 4.884 50 30 HJEALN CCCCCOc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)NC2=O)cc1 ZINC000018122228 560778433 /nfs/dbraw/zinc/77/84/33/560778433.db2.gz VVBQDYCJXSUBJG-IBGZPJMESA-N 0 2 411.527 4.504 50 30 HJEALN CCCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)NC2=O)cc1 ZINC000018122228 560778434 /nfs/dbraw/zinc/77/84/34/560778434.db2.gz VVBQDYCJXSUBJG-IBGZPJMESA-N 0 2 411.527 4.504 50 30 HJEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1cccc2ccccc21 ZINC000102858420 560831149 /nfs/dbraw/zinc/83/11/49/560831149.db2.gz LPUWJQAVKMLFLM-MRJHHRETSA-N 0 2 421.880 4.561 50 30 HJEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@@H]2c2ccco2)o1 ZINC000000796069 568481332 /nfs/dbraw/zinc/48/13/32/568481332.db2.gz RIXYKGZLKVGKHO-GOSISDBHSA-N 0 2 420.446 4.882 50 30 HJEALN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccco3)sc2c1 ZINC000008856373 571127992 /nfs/dbraw/zinc/12/79/92/571127992.db2.gz JYZAVSQQNJXQIY-SFHVURJKSA-N 0 2 420.446 4.828 50 30 HJEALN C=CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OCC ZINC000033396905 519015080 /nfs/dbraw/zinc/01/50/80/519015080.db2.gz JWTYGDGNVZMOOL-UYRXBGFRSA-N 0 2 420.465 4.774 50 30 HJEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000033414440 525382622 /nfs/dbraw/zinc/38/26/22/525382622.db2.gz YCTBJIWPGUNBSL-CZKPLACNSA-N 0 2 411.457 4.878 50 30 HJEALN FC(F)C1N=NC(=S)N1N=Cc1ccc(COc2cccc(Cl)c2Cl)o1 ZINC000036611093 526269779 /nfs/dbraw/zinc/26/97/79/526269779.db2.gz SHJHPIAZTWDFJM-CGOBSMCZSA-N 0 2 419.240 4.865 50 30 HJEALN COC(=O)c1c(C)c(Cc2ccccc2)sc1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000002133541 557316919 /nfs/dbraw/zinc/31/69/19/557316919.db2.gz CUVXVQWVTBMIOO-WSDLNYQXSA-N 0 2 410.451 4.798 50 30 HJEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000102719459 560823586 /nfs/dbraw/zinc/82/35/86/560823586.db2.gz CBIUUGBEFJWRIO-UYTDBDHRSA-N 0 2 419.220 4.509 50 30 HJEALN Cc1cc(C)c(NC(=O)CC2SC(=Nc3ccc(Cl)cc3)N(C)C2=O)c(C)c1 ZINC000252599702 569296769 /nfs/dbraw/zinc/29/67/69/569296769.db2.gz DKGPPYNKMMLMGU-QGZVFWFLSA-N 0 2 415.946 4.855 50 30 HJEALN Cc1cc(C)c(NC(=O)C[C@H]2SC(=Nc3ccc(Cl)cc3)N(C)C2=O)c(C)c1 ZINC000252599702 569296771 /nfs/dbraw/zinc/29/67/71/569296771.db2.gz DKGPPYNKMMLMGU-QGZVFWFLSA-N 0 2 415.946 4.855 50 30 HJEALN N#CC(C(=O)CSc1ncnc2ccsc21)c1nc(-c2ccccc2)cs1 ZINC000032777247 526504942 /nfs/dbraw/zinc/50/49/42/526504942.db2.gz QVVSABHJIAZLEV-CYBMUJFWSA-N 0 2 408.533 4.783 50 30 HJEALN N#C[C@H](C(=O)CSc1ncnc2ccsc21)c1nc(-c2ccccc2)cs1 ZINC000032777247 526504947 /nfs/dbraw/zinc/50/49/47/526504947.db2.gz QVVSABHJIAZLEV-CYBMUJFWSA-N 0 2 408.533 4.783 50 30 HJEALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N ZINC000100006185 559128525 /nfs/dbraw/zinc/12/85/25/559128525.db2.gz PNDYBHBJLRGCNV-LEWJYISDSA-N 0 2 411.490 4.596 50 30 HJEALN CCCCCOc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)NC2=O)cc1 ZINC000018122230 560778405 /nfs/dbraw/zinc/77/84/05/560778405.db2.gz VVBQDYCJXSUBJG-LJQANCHMSA-N 0 2 411.527 4.504 50 30 HJEALN CCCCCOc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)NC2=O)cc1 ZINC000018122230 560778407 /nfs/dbraw/zinc/77/84/07/560778407.db2.gz VVBQDYCJXSUBJG-LJQANCHMSA-N 0 2 411.527 4.504 50 30 HJEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@H]1c1ccc(C(C)C)cc1 ZINC000102531126 560813416 /nfs/dbraw/zinc/81/34/16/560813416.db2.gz HUXVCKLYIREACG-YDJIHCHBSA-N 0 2 413.901 4.532 50 30 HJEALN Cc1ccc(/N=C2/NC(=O)C(CC(=O)Nc3c(C)cccc3C)S2)cc1Cl ZINC000096562105 568760312 /nfs/dbraw/zinc/76/03/12/568760312.db2.gz WLTVHTIXNOLHRD-INIZCTEOSA-N 0 2 401.919 4.513 50 30 HJEALN Cc1ccc(/N=C2/NC(=O)[C@H](CC(=O)Nc3c(C)cccc3C)S2)cc1Cl ZINC000096562105 568760313 /nfs/dbraw/zinc/76/03/13/568760313.db2.gz WLTVHTIXNOLHRD-INIZCTEOSA-N 0 2 401.919 4.513 50 30 HJEALN CC/N=C1\SC(CC(=O)Nc2ccc(C)c(Cl)c2)C(=O)N1C1CCCCC1 ZINC000138351409 569091045 /nfs/dbraw/zinc/09/10/45/569091045.db2.gz LGNLHLQKVNPMOV-WXVFVKJXSA-N 0 2 407.967 4.630 50 30 HJEALN CC/N=C1\S[C@@H](CC(=O)Nc2ccc(C)c(Cl)c2)C(=O)N1C1CCCCC1 ZINC000138351409 569091046 /nfs/dbraw/zinc/09/10/46/569091046.db2.gz LGNLHLQKVNPMOV-WXVFVKJXSA-N 0 2 407.967 4.630 50 30 HJEALN COc1ccc(OC)c(C(F)(F)C(=O)Nc2nc(-c3ccccc3Cl)n[nH]2)c1 ZINC000079013241 569423671 /nfs/dbraw/zinc/42/36/71/569423671.db2.gz YPKMESYZWCAFQI-UHFFFAOYSA-N 0 2 408.792 4.522 50 30 HJEALN COc1ccc(-c2nc(SCc3cccc4cccnc43)[nH]c(=O)c2C#N)cc1 ZINC000031610375 523223386 /nfs/dbraw/zinc/22/33/86/523223386.db2.gz ZAUWONNJZPHKGC-UHFFFAOYSA-N 0 2 400.463 4.570 50 30 HJEALN CC/N=C1/SC(CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1C1CCCC1 ZINC000008618405 557797337 /nfs/dbraw/zinc/79/73/37/557797337.db2.gz PLLRFTASBQEXOQ-OBAOGOGRSA-N 0 2 414.358 4.585 50 30 HJEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1C1CCCC1 ZINC000008618405 557797340 /nfs/dbraw/zinc/79/73/40/557797340.db2.gz PLLRFTASBQEXOQ-OBAOGOGRSA-N 0 2 414.358 4.585 50 30 HJEALN N#C[C@H](c1cc2ccccc2cn1)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000008647964 557798195 /nfs/dbraw/zinc/79/81/95/557798195.db2.gz BJUAYJVYACSERG-FQEVSTJZSA-N 0 2 419.396 4.574 50 30 HJEALN Cc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(CC(C)C)C2=O)c(C)c1 ZINC000096026159 559089818 /nfs/dbraw/zinc/08/98/18/559089818.db2.gz UELNAPSSUCFNGM-TWMRLEJJSA-N 0 2 409.555 4.920 50 30 HJEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(CC(C)C)C2=O)c(C)c1 ZINC000096026159 559089822 /nfs/dbraw/zinc/08/98/22/559089822.db2.gz UELNAPSSUCFNGM-TWMRLEJJSA-N 0 2 409.555 4.920 50 30 HJEALN CCc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccco3)sc2c1 ZINC000102803369 560826436 /nfs/dbraw/zinc/82/64/36/560826436.db2.gz VQLAVEZRTRLSMZ-GHNGSUTGSA-N 0 2 420.446 4.671 50 30 HJEALN CCN(C(=O)c1cc(Cl)cc(Br)c1O)[C@H](C)c1ccc(C#N)cc1 ZINC000096004311 568682225 /nfs/dbraw/zinc/68/22/25/568682225.db2.gz DMDGFSNYDDKTFO-LLVKDONJSA-N 0 2 407.695 4.903 50 30 HJEALN CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)C1=NNc1ccccc1C ZINC000006207795 569033098 /nfs/dbraw/zinc/03/30/98/569033098.db2.gz GCVZLDUGVDZOKD-HKOYGPOVSA-N 0 2 409.902 4.963 50 30 HJEALN CCCCCCCCNC(=O)C[C@@H]1SC(=NN=C(C)c2ccc(F)cc2)NC1=O ZINC000252622862 569308211 /nfs/dbraw/zinc/30/82/11/569308211.db2.gz OEIJBLCRLPVVPI-SFHVURJKSA-N 0 2 420.554 4.844 50 30 HJEALN CCCCCCCCNC(=O)CC1SC(=NN=C(C)c2ccc(F)cc2)NC1=O ZINC000252622862 569308212 /nfs/dbraw/zinc/30/82/12/569308212.db2.gz OEIJBLCRLPVVPI-SFHVURJKSA-N 0 2 420.554 4.844 50 30 HJEALN Cc1ccc(NC(=O)CC2SC(=Nc3ccccc3)N(CC(C)C)C2=O)c(C)c1 ZINC000252629364 569311437 /nfs/dbraw/zinc/31/14/37/569311437.db2.gz UELNAPSSUCFNGM-HXUWFJFHSA-N 0 2 409.555 4.920 50 30 HJEALN Cc1ccc(NC(=O)C[C@H]2SC(=Nc3ccccc3)N(CC(C)C)C2=O)c(C)c1 ZINC000252629364 569311438 /nfs/dbraw/zinc/31/14/38/569311438.db2.gz UELNAPSSUCFNGM-HXUWFJFHSA-N 0 2 409.555 4.920 50 30 HJEALN CCc1ccccc1N=C1SC(CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C ZINC000252636345 569317259 /nfs/dbraw/zinc/31/72/59/569317259.db2.gz XHQBEBRULLDIHL-FQEVSTJZSA-N 0 2 409.555 4.963 50 30 HJEALN CCc1ccccc1N=C1S[C@@H](CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C ZINC000252636345 569317260 /nfs/dbraw/zinc/31/72/60/569317260.db2.gz XHQBEBRULLDIHL-FQEVSTJZSA-N 0 2 409.555 4.963 50 30 HJEALN O=C1NC(=NN=Cc2cccc3ccccc23)S[C@H]1Cc1ccccc1[N+](=O)[O-] ZINC000001785117 557287568 /nfs/dbraw/zinc/28/75/68/557287568.db2.gz UWXMDPPQTRITEM-MEGCXXLRSA-N 0 2 404.451 4.753 50 30 HJEALN CCc1ccc(NC(=O)CC2SC(=NN=C(C)C3CCCCC3)NC2=O)cc1 ZINC000252603636 569297269 /nfs/dbraw/zinc/29/72/69/569297269.db2.gz FSQXXBMEMRKDKW-GOSISDBHSA-N 0 2 400.548 4.962 50 30 HJEALN CCc1ccc(NC(=O)C[C@H]2SC(=NN=C(C)C3CCCCC3)NC2=O)cc1 ZINC000252603636 569297270 /nfs/dbraw/zinc/29/72/70/569297270.db2.gz FSQXXBMEMRKDKW-GOSISDBHSA-N 0 2 400.548 4.962 50 30 HJEALN COc1ccc(-c2c(O)c(C#N)c(-c3ccccc3)n(-c3ccc(OC)cc3)c2=O)cc1 ZINC000013108398 569409136 /nfs/dbraw/zinc/40/91/36/569409136.db2.gz ULYIZCPCSKJQJN-UHFFFAOYSA-N 0 2 424.456 4.766 50 30 HJEALN Oc1c(Br)cc(C=NNc2ccc3ccccc3n2)cc1Br ZINC000009892700 571289675 /nfs/dbraw/zinc/28/96/75/571289675.db2.gz KQDYQLDSCXYQKS-DJKKODMXSA-N 0 2 421.092 4.911 50 30 HJEALN CCCC[C@@H]1SC(=Nc2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1=O ZINC000252429299 521121329 /nfs/dbraw/zinc/12/13/29/521121329.db2.gz YTORJWCNYGVRPS-SFHVURJKSA-N 0 2 402.541 4.506 50 30 HJEALN CCCCC1SC(=Nc2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1=O ZINC000252429299 521121336 /nfs/dbraw/zinc/12/13/36/521121336.db2.gz YTORJWCNYGVRPS-SFHVURJKSA-N 0 2 402.541 4.506 50 30 HJEALN O=S(=O)(Nc1nccs1)c1ccc(/N=C/c2c(O)ccc3ccccc32)cc1 ZINC000000907782 557115670 /nfs/dbraw/zinc/11/56/70/557115670.db2.gz IRQHXAWMTDZJGM-LPYMAVHISA-N 0 2 409.492 4.553 50 30 HJEALN CC/N=C1/SC(CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1C1CCCC1 ZINC000000986987 557132487 /nfs/dbraw/zinc/13/24/87/557132487.db2.gz PLLRFTASBQEXOQ-GALDBLJUSA-N 0 2 414.358 4.585 50 30 HJEALN CC/N=C1/S[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1C1CCCC1 ZINC000000986987 557132489 /nfs/dbraw/zinc/13/24/89/557132489.db2.gz PLLRFTASBQEXOQ-GALDBLJUSA-N 0 2 414.358 4.585 50 30 HJEALN CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3ccccc3F)S2)CC(C)(C)C1 ZINC000005101337 557635539 /nfs/dbraw/zinc/63/55/39/557635539.db2.gz MVGNAKQRMLHXJX-CBFMJHRQSA-N 0 2 402.495 4.705 50 30 HJEALN CC1=CC(=NN=C2NC(=O)[C@H](CC(=O)Nc3ccccc3F)S2)CC(C)(C)C1 ZINC000005101337 557635540 /nfs/dbraw/zinc/63/55/40/557635540.db2.gz MVGNAKQRMLHXJX-CBFMJHRQSA-N 0 2 402.495 4.705 50 30 HJEALN CCCCCCCCNC(=O)C[C@@H]1SC(=NN=C(C)c2ccc(F)cc2)NC1=O ZINC000008385025 557785082 /nfs/dbraw/zinc/78/50/82/557785082.db2.gz OEIJBLCRLPVVPI-BIKZULFDSA-N 0 2 420.554 4.844 50 30 HJEALN CCCCCCCCNC(=O)CC1SC(=NN=C(C)c2ccc(F)cc2)NC1=O ZINC000008385025 557785085 /nfs/dbraw/zinc/78/50/85/557785085.db2.gz OEIJBLCRLPVVPI-BIKZULFDSA-N 0 2 420.554 4.844 50 30 HJEALN Cc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(CC(C)C)C2=O)c(C)c1 ZINC000096026158 559089890 /nfs/dbraw/zinc/08/98/90/559089890.db2.gz UELNAPSSUCFNGM-BBJJLJPOSA-N 0 2 409.555 4.920 50 30 HJEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(CC(C)C)C2=O)c(C)c1 ZINC000096026158 559089892 /nfs/dbraw/zinc/08/98/92/559089892.db2.gz UELNAPSSUCFNGM-BBJJLJPOSA-N 0 2 409.555 4.920 50 30 HJEALN COCCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@H]1c1cccc2ccccc21 ZINC000102880670 560833773 /nfs/dbraw/zinc/83/37/73/560833773.db2.gz HWEYNUAOHMZZHJ-ZHHPLPSFSA-N 0 2 415.489 4.606 50 30 HJEALN CC/N=C1\SC(CC(=O)Nc2ccc(C)c(C)c2)C(=O)N1C1CCCCCC1 ZINC000103892021 560844836 /nfs/dbraw/zinc/84/48/36/560844836.db2.gz OJTMNLDJBODSOO-ZABCRHKISA-N 0 2 401.576 4.675 50 30 HJEALN CC/N=C1\S[C@@H](CC(=O)Nc2ccc(C)c(C)c2)C(=O)N1C1CCCCCC1 ZINC000103892021 560844838 /nfs/dbraw/zinc/84/48/38/560844838.db2.gz OJTMNLDJBODSOO-ZABCRHKISA-N 0 2 401.576 4.675 50 30 HJEALN CC/N=C1/SC(CC(=O)Nc2ccc(C)c(Cl)c2)C(=O)N1C1CCCCC1 ZINC000005727629 560854704 /nfs/dbraw/zinc/85/47/04/560854704.db2.gz LGNLHLQKVNPMOV-MBOBHEEDSA-N 0 2 407.967 4.630 50 30 HJEALN CC/N=C1/S[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)C(=O)N1C1CCCCC1 ZINC000005727629 560854708 /nfs/dbraw/zinc/85/47/08/560854708.db2.gz LGNLHLQKVNPMOV-MBOBHEEDSA-N 0 2 407.967 4.630 50 30 HJEALN N#Cc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1 ZINC000263587949 568883552 /nfs/dbraw/zinc/88/35/52/568883552.db2.gz NGYQSISTMSFLND-SFHVURJKSA-N 0 2 403.821 4.589 50 30 HJEALN CC(C)(C)c1ccc(-c2nc(SCC(=O)Nc3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000007995212 568967427 /nfs/dbraw/zinc/96/74/27/568967427.db2.gz ZWHGZFKJQMXOOK-UHFFFAOYSA-N 0 2 418.522 4.749 50 30 HJEALN Cc1nc(-c2ccccc2)sc1C(O)=C1[C@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N ZINC000012953781 569405265 /nfs/dbraw/zinc/40/52/65/569405265.db2.gz ITWHASFVDJHMHL-ZWKOTPCHSA-N 0 2 414.446 4.657 50 30 HJEALN Cc1nc(-c2ccccc2)sc1C(=O)[C@H]1[C@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N ZINC000012953781 569405266 /nfs/dbraw/zinc/40/52/66/569405266.db2.gz ITWHASFVDJHMHL-ZWKOTPCHSA-N 0 2 414.446 4.657 50 30 HJEALN CC/N=C1/SC(CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCC1 ZINC000000986993 557132526 /nfs/dbraw/zinc/13/25/26/557132526.db2.gz JLTBFHFYLXXLLB-OBAOGOGRSA-N 0 2 414.358 4.585 50 30 HJEALN CC/N=C1/S[C@@H](CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCC1 ZINC000000986993 557132530 /nfs/dbraw/zinc/13/25/30/557132530.db2.gz JLTBFHFYLXXLLB-OBAOGOGRSA-N 0 2 414.358 4.585 50 30 HJEALN CCc1ccc(NN=C2C(=O)N(c3ccccc3C)N=C2c2ccc(OC)cc2)cc1 ZINC000018192728 560782130 /nfs/dbraw/zinc/78/21/30/560782130.db2.gz BPGCSJDQWDXJQT-SOYKGTTHSA-N 0 2 412.493 4.785 50 30 HJEALN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccco3)sc2c1 ZINC000000796061 568481404 /nfs/dbraw/zinc/48/14/04/568481404.db2.gz JZTLDRUFUWDHHU-QGZVFWFLSA-N 0 2 406.419 4.574 50 30 HJEALN N#Cc1c(=O)[nH]c(SCC(=O)Nc2ccc3ccccc3c2)nc1-c1ccccc1 ZINC000002769385 568807318 /nfs/dbraw/zinc/80/73/18/568807318.db2.gz YBQPRNQTIDAGRG-UHFFFAOYSA-N 0 2 412.474 4.605 50 30 HJEALN CC1=NN(c2ccc([N+](=O)[O-])cc2)C(=O)C1=NNc1ccc(Oc2ccccc2)cc1 ZINC000006200275 569031599 /nfs/dbraw/zinc/03/15/99/569031599.db2.gz BMFRIZWOGNNMEF-FLFQWRMESA-N 0 2 415.409 4.578 50 30 HJEALN CCc1ccccc1N=C1SC(CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C ZINC000252636346 569317262 /nfs/dbraw/zinc/31/72/62/569317262.db2.gz XHQBEBRULLDIHL-HXUWFJFHSA-N 0 2 409.555 4.963 50 30 HJEALN CCc1ccccc1N=C1S[C@H](CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C ZINC000252636346 569317263 /nfs/dbraw/zinc/31/72/63/569317263.db2.gz XHQBEBRULLDIHL-HXUWFJFHSA-N 0 2 409.555 4.963 50 30 HJEALN COc1ccc(C=NNc2ccc3c(Cl)cc(Cl)c(O)c3n2)c(OC)c1OC ZINC000020615630 523446116 /nfs/dbraw/zinc/44/61/16/523446116.db2.gz YZWORFVGPVLTAZ-LSFURLLWSA-N 0 2 422.268 4.719 50 30 HJEALN COc1ccc(CN=Nc2ccc3c(Cl)cc(Cl)c(O)c3n2)c(OC)c1OC ZINC000020615630 523446126 /nfs/dbraw/zinc/44/61/26/523446126.db2.gz YZWORFVGPVLTAZ-LSFURLLWSA-N 0 2 422.268 4.719 50 30 HJEALN Cc1cccc(NC(=O)CC2S/C(=N/c3ccc(Cl)cc3C)NC2=O)c1C ZINC000006491197 557705225 /nfs/dbraw/zinc/70/52/25/557705225.db2.gz FGPYOZLLFBGZHI-KRWDZBQOSA-N 0 2 401.919 4.513 50 30 HJEALN Cc1cccc(NC(=O)C[C@@H]2S/C(=N/c3ccc(Cl)cc3C)NC2=O)c1C ZINC000006491197 557705228 /nfs/dbraw/zinc/70/52/28/557705228.db2.gz FGPYOZLLFBGZHI-KRWDZBQOSA-N 0 2 401.919 4.513 50 30 HJEALN Cc1ccc(/N=C2/NC(=O)C(CC(=O)Nc3cc(Cl)ccc3C)S2)cc1Cl ZINC000008385341 557785168 /nfs/dbraw/zinc/78/51/68/557785168.db2.gz ZXAXBJKKNRNWCI-INIZCTEOSA-N 0 2 422.337 4.858 50 30 HJEALN Cc1ccc(/N=C2/NC(=O)[C@H](CC(=O)Nc3cc(Cl)ccc3C)S2)cc1Cl ZINC000008385341 557785170 /nfs/dbraw/zinc/78/51/70/557785170.db2.gz ZXAXBJKKNRNWCI-INIZCTEOSA-N 0 2 422.337 4.858 50 30 HJEALN CCCC(=O)Nc1ccc(Cl)c(NC(=O)C(O)=CC(=O)c2ccc(Cl)cc2)c1 ZINC000101355230 560792279 /nfs/dbraw/zinc/79/22/79/560792279.db2.gz HXOJIJIQWUQIGW-WQRHYEAKSA-N 0 2 421.280 4.995 50 30 HJEALN N#Cc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccc(Cl)cc4)c(O)c32)cc1 ZINC000263587948 568883453 /nfs/dbraw/zinc/88/34/53/568883453.db2.gz NGYQSISTMSFLND-GOSISDBHSA-N 0 2 403.821 4.589 50 30 HJEALN CCCC(=O)Nc1nc2cc(NS(=O)(=O)c3cc(F)ccc3F)ccc2s1 ZINC000015870430 569017288 /nfs/dbraw/zinc/01/72/88/569017288.db2.gz QCOFCECDROVNNK-UHFFFAOYSA-N 0 2 411.455 4.763 50 30 HJEALN COC(=O)c1c(C)c(Cc2ccccc2)sc1N=Cc1cc([N+](=O)[O-])ccc1O ZINC000252460238 569286698 /nfs/dbraw/zinc/28/66/98/569286698.db2.gz CUVXVQWVTBMIOO-UHFFFAOYSA-N 0 2 410.451 4.798 50 30 HJEALN COc1ccc(-c2csc(N3N=C(C)C(=NNc4cc(C)ccc4C)C3=O)n2)cc1 ZINC000252631521 569312646 /nfs/dbraw/zinc/31/26/46/569312646.db2.gz VLSSTVDBODBAAB-UHFFFAOYSA-N 0 2 419.510 4.626 50 30 HJEALN N#CC(C(=O)CSc1nnc(C2CC2)n1C1CC1)c1nc(-c2ccccc2)cs1 ZINC000032860299 526504601 /nfs/dbraw/zinc/50/46/01/526504601.db2.gz XFXLZTXEKZDGAS-MRXNPFEDSA-N 0 2 421.551 4.582 50 30 HJEALN N#C[C@H](C(=O)CSc1nnc(C2CC2)n1C1CC1)c1nc(-c2ccccc2)cs1 ZINC000032860299 526504607 /nfs/dbraw/zinc/50/46/07/526504607.db2.gz XFXLZTXEKZDGAS-MRXNPFEDSA-N 0 2 421.551 4.582 50 30 HJEALN CC(=O)C1=C(O)C(=O)N(c2ccc(Br)cc2)[C@H]1c1ccc(Cl)cc1 ZINC000000836144 557096518 /nfs/dbraw/zinc/09/65/18/557096518.db2.gz ZCCMBQJRBBVELA-INIZCTEOSA-N 0 2 406.663 4.592 50 30 HJEALN CCCC/N=C1/SC(CC(=O)Nc2ccc(OCCC)cc2)C(=O)N1CCCC ZINC000004699880 557583483 /nfs/dbraw/zinc/58/34/83/557583483.db2.gz CNHAGCZLXQXIGC-VCGVYRDQSA-N 0 2 419.591 4.704 50 30 HJEALN CCCC/N=C1/S[C@H](CC(=O)Nc2ccc(OCCC)cc2)C(=O)N1CCCC ZINC000004699880 557583484 /nfs/dbraw/zinc/58/34/84/557583484.db2.gz CNHAGCZLXQXIGC-VCGVYRDQSA-N 0 2 419.591 4.704 50 30 HJEALN Cc1ccc(/N=C2/NC(=O)C(CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1C ZINC000017085378 558816042 /nfs/dbraw/zinc/81/60/42/558816042.db2.gz NMEPPSPSGYTKAV-MRXNPFEDSA-N 0 2 421.444 4.570 50 30 HJEALN Cc1ccc(C)c(NC(=O)CC2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)c1 ZINC000004691180 558905166 /nfs/dbraw/zinc/90/51/66/558905166.db2.gz MBVROWXVDDYBQC-QAYQYMSWSA-N 0 2 415.946 4.855 50 30 HJEALN Cc1ccc(C)c(NC(=O)C[C@@H]2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)c1 ZINC000004691180 558905167 /nfs/dbraw/zinc/90/51/67/558905167.db2.gz MBVROWXVDDYBQC-QAYQYMSWSA-N 0 2 415.946 4.855 50 30 HJEALN Cc1c(C(=O)C(C#N)c2ncc(C(F)(F)F)cc2Cl)cnn1-c1ccc(F)cc1 ZINC000058776419 558930053 /nfs/dbraw/zinc/93/00/53/558930053.db2.gz HDFQBWHMKSJLIU-CQSZACIVSA-N 0 2 422.769 4.877 50 30 HJEALN CCOc1ccc(NN=C2C(=O)N(c3nc(-c4ccc(C)cc4)cs3)N=C2C)cc1 ZINC000006892437 569174329 /nfs/dbraw/zinc/17/43/29/569174329.db2.gz QAEYFVNKPBMEMB-LKUDQCMESA-N 0 2 419.510 4.708 50 30 HJEALN Cc1ccc(NC(=O)CC2S/C(=N\c3cc(Cl)ccc3Cl)NC2=O)cc1 ZINC000006077715 557686423 /nfs/dbraw/zinc/68/64/23/557686423.db2.gz MBQUWMBXKLBVIR-HNNXBMFYSA-N 0 2 408.310 4.550 50 30 HJEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cc(Cl)ccc3Cl)NC2=O)cc1 ZINC000006077715 557686425 /nfs/dbraw/zinc/68/64/25/557686425.db2.gz MBQUWMBXKLBVIR-HNNXBMFYSA-N 0 2 408.310 4.550 50 30 HJEALN Cc1cc(C)c(NC(=O)CC2S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)c(C)c1 ZINC000015226034 568819906 /nfs/dbraw/zinc/81/99/06/568819906.db2.gz CQOQTIGAHARRLV-QGZVFWFLSA-N 0 2 415.946 4.822 50 30 HJEALN Cc1cc(C)c(NC(=O)C[C@H]2S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)c(C)c1 ZINC000015226034 568819908 /nfs/dbraw/zinc/81/99/08/568819908.db2.gz CQOQTIGAHARRLV-QGZVFWFLSA-N 0 2 415.946 4.822 50 30 HJEALN CCCC[C@H]1SC(=Nc2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1=O ZINC000252429298 569285287 /nfs/dbraw/zinc/28/52/87/569285287.db2.gz YTORJWCNYGVRPS-GOSISDBHSA-N 0 2 402.541 4.506 50 30 HJEALN CCCCC1SC(=Nc2ccccc2)N(S(=O)(=O)c2ccc(C)cc2)C1=O ZINC000252429298 569285289 /nfs/dbraw/zinc/28/52/89/569285289.db2.gz YTORJWCNYGVRPS-GOSISDBHSA-N 0 2 402.541 4.506 50 30 HJEALN COC(C)(C)C(=O)[C@@H](C(=O)c1ccccc1)C(=CC(=O)c1ccccc1)C(C)(C)OC ZINC000006211572 558582858 /nfs/dbraw/zinc/58/28/58/558582858.db2.gz SZTDQPLEAFDAOO-XPUAKXTGSA-N 0 2 422.521 4.714 50 30 HJEALN COC(C)(C)C(=O)C(C(=CC(=O)c1ccccc1)C(C)(C)OC)=C(O)c1ccccc1 ZINC000006211572 558582860 /nfs/dbraw/zinc/58/28/60/558582860.db2.gz SZTDQPLEAFDAOO-XPUAKXTGSA-N 0 2 422.521 4.714 50 30 HJEALN CCc1ccccc1/N=C1\SC(CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C ZINC000017242401 558826161 /nfs/dbraw/zinc/82/61/61/558826161.db2.gz XHQBEBRULLDIHL-ZPKJPUMHSA-N 0 2 409.555 4.963 50 30 HJEALN CCc1ccccc1/N=C1\S[C@@H](CC(=O)Nc2ccc(C(C)C)cc2)C(=O)N1C ZINC000017242401 558826163 /nfs/dbraw/zinc/82/61/63/558826163.db2.gz XHQBEBRULLDIHL-ZPKJPUMHSA-N 0 2 409.555 4.963 50 30 HJEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000000721234 569060213 /nfs/dbraw/zinc/06/02/13/569060213.db2.gz YCTBJIWPGUNBSL-SKELBMGJSA-N 0 2 411.457 4.878 50 30 biogenic HJEALN O=S(=O)(Nc1nccs1)c1ccc(-c2ccc(C=NNc3ccccc3)o2)cc1 ZINC000009763719 527259714 /nfs/dbraw/zinc/25/97/14/527259714.db2.gz ULRKFBMKSSZXEP-HYARGMPZSA-N 0 2 424.507 4.650 50 30 HJEALN COc1ccc(-c2csc(N3N=C(C)C(=NNc4cc(C)ccc4C)C3=O)n2)cc1 ZINC000006425915 557701970 /nfs/dbraw/zinc/70/19/70/557701970.db2.gz VLSSTVDBODBAAB-LKUDQCMESA-N 0 2 419.510 4.626 50 30 HJEALN Cc1cccc(-c2n[nH]c(=S)n2N=Cc2cc(Cl)cc(Br)c2O)c1 ZINC000063885312 558961030 /nfs/dbraw/zinc/96/10/30/558961030.db2.gz SQKVTPADZUFYMF-UFWORHAWSA-N 0 2 423.723 4.920 50 30 HJEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@H]1c1cccc2ccccc21 ZINC000102858418 560831183 /nfs/dbraw/zinc/83/11/83/560831183.db2.gz LPUWJQAVKMLFLM-JBCNATCCSA-N 0 2 421.880 4.561 50 30 HJEALN COCCCN1C(=O)C(=O)C(=C(O)c2ccc(C)cc2)[C@@H]1c1cccc2ccccc21 ZINC000102880668 560833827 /nfs/dbraw/zinc/83/38/27/560833827.db2.gz HWEYNUAOHMZZHJ-AYWGPLOBSA-N 0 2 415.489 4.606 50 30 HJEALN CCN(C(=O)c1cc(Cl)cc(Br)c1O)[C@@H](C)c1ccc(C#N)cc1 ZINC000096004310 568682126 /nfs/dbraw/zinc/68/21/26/568682126.db2.gz DMDGFSNYDDKTFO-NSHDSACASA-N 0 2 407.695 4.903 50 30 HJEALN CCOC(=O)c1c(/N=C/c2cc(Cl)cc(Cl)c2O)sc2c1CCN(C)C2 ZINC000001308770 568913540 /nfs/dbraw/zinc/91/35/40/568913540.db2.gz AYKCAUXLMWXXDT-ODCIPOBUSA-N 0 2 413.326 4.676 50 30 HJEALN Cc1ccc(C)c(NC(=O)CC2S/C(=N\c3ccccc3C(F)(F)F)NC2=O)c1 ZINC000021132268 524139064 /nfs/dbraw/zinc/13/90/64/524139064.db2.gz LYYYKSUCIYRWBY-MRXNPFEDSA-N 0 2 421.444 4.570 50 30 HJEALN Cc1ccc(C)c(NC(=O)C[C@H]2S/C(=N\c3ccccc3C(F)(F)F)NC2=O)c1 ZINC000021132268 524139074 /nfs/dbraw/zinc/13/90/74/524139074.db2.gz LYYYKSUCIYRWBY-MRXNPFEDSA-N 0 2 421.444 4.570 50 30 HJEALN N#CC(C(=O)CSc1ccc2c(c1)OCCO2)c1nc(-c2ccccc2)cs1 ZINC000040063044 526489476 /nfs/dbraw/zinc/48/94/76/526489476.db2.gz OYWSTWKPCZJEEX-INIZCTEOSA-N 0 2 408.504 4.550 50 30 HJEALN N#C[C@@H](C(=O)CSc1ccc2c(c1)OCCO2)c1nc(-c2ccccc2)cs1 ZINC000040063044 526489482 /nfs/dbraw/zinc/48/94/82/526489482.db2.gz OYWSTWKPCZJEEX-INIZCTEOSA-N 0 2 408.504 4.550 50 30 HJEALN CCC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)cc2)S1)c1ccccc1 ZINC000000634360 557028900 /nfs/dbraw/zinc/02/89/00/557028900.db2.gz NZHMRMBHEHOGJC-FLVDCRJSSA-N 0 2 414.918 4.911 50 30 HJEALN CCC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S1)c1ccccc1 ZINC000000634360 557028902 /nfs/dbraw/zinc/02/89/02/557028902.db2.gz NZHMRMBHEHOGJC-FLVDCRJSSA-N 0 2 414.918 4.911 50 30 HJEALN CC(=O)[C@@H](C(=O)Nc1ccc(F)cc1)[C@@H](c1ccc(Cl)cc1Cl)C(C#N)C#N ZINC000000823039 557092877 /nfs/dbraw/zinc/09/28/77/557092877.db2.gz VXNIHWLXNLSQRT-RTBURBONSA-N 0 2 418.255 4.723 50 30 HJEALN Cc1c(Cl)cccc1/N=C1\SC(CC(=O)Nc2cccc(Cl)c2)C(=O)N1C ZINC000001000743 557139581 /nfs/dbraw/zinc/13/95/81/557139581.db2.gz FRACDLCLZLLKKV-JJXNMMKVSA-N 0 2 422.337 4.892 50 30 HJEALN Cc1c(Cl)cccc1/N=C1\S[C@@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1C ZINC000001000743 557139586 /nfs/dbraw/zinc/13/95/86/557139586.db2.gz FRACDLCLZLLKKV-JJXNMMKVSA-N 0 2 422.337 4.892 50 30 HJEALN CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3ccc(F)cc3)S2)CC(C)(C)C1 ZINC000004576669 557569451 /nfs/dbraw/zinc/56/94/51/557569451.db2.gz XFPMSOCIFROCLU-WTJYETQFSA-N 0 2 402.495 4.705 50 30 HJEALN CC1=CC(=NN=C2NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S2)CC(C)(C)C1 ZINC000004576669 557569454 /nfs/dbraw/zinc/56/94/54/557569454.db2.gz XFPMSOCIFROCLU-WTJYETQFSA-N 0 2 402.495 4.705 50 30 HJEALN O=[N+]([O-])c1cccc(CN=Nc2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1O ZINC000004996455 557622683 /nfs/dbraw/zinc/62/26/83/557622683.db2.gz OAAREHKLNWLTTK-IWIPYMOSSA-N 0 2 411.421 4.870 50 30 HJEALN CCCCCCCCNC(=O)C[C@H]1SC(=NN=C(C)c2ccc(F)cc2)NC1=O ZINC000008385023 557785108 /nfs/dbraw/zinc/78/51/08/557785108.db2.gz OEIJBLCRLPVVPI-BFTFCADCSA-N 0 2 420.554 4.844 50 30 HJEALN CCCCCCCCNC(=O)CC1SC(=NN=C(C)c2ccc(F)cc2)NC1=O ZINC000008385023 557785109 /nfs/dbraw/zinc/78/51/09/557785109.db2.gz OEIJBLCRLPVVPI-BFTFCADCSA-N 0 2 420.554 4.844 50 30 HJEALN CCCC(CCC)=N/N=C1/NC(=O)C(CC(=O)Nc2cccc3ccccc32)S1 ZINC000018077941 558830734 /nfs/dbraw/zinc/83/07/34/558830734.db2.gz DFBYXCDKDIOYTQ-LJQANCHMSA-N 0 2 410.543 4.712 50 30 HJEALN CCCC(CCC)=N/N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc3ccccc32)S1 ZINC000018077941 558830735 /nfs/dbraw/zinc/83/07/35/558830735.db2.gz DFBYXCDKDIOYTQ-LJQANCHMSA-N 0 2 410.543 4.712 50 30 HJEALN Cc1cc(NN=Cc2cc(Cl)cc(Cl)c2O)nc(NCc2ccccc2)n1 ZINC000004812337 559069408 /nfs/dbraw/zinc/06/94/08/559069408.db2.gz QFICRPXNOJGURQ-FOKLQQMPSA-N 0 2 402.285 4.856 50 30 HJEALN CC/N=C1\SC(CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C1CCCCC1 ZINC000100203681 559177173 /nfs/dbraw/zinc/17/71/73/559177173.db2.gz GYPYOUFEPOPGBV-SLNYWTKHSA-N 0 2 407.967 4.630 50 30 HJEALN CC/N=C1\S[C@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C1CCCCC1 ZINC000100203681 559177175 /nfs/dbraw/zinc/17/71/75/559177175.db2.gz GYPYOUFEPOPGBV-SLNYWTKHSA-N 0 2 407.967 4.630 50 30 HJEALN O=C(C(/C=N/O)=NNc1cc(Cl)cc(Cl)c1)c1ccc(Br)cc1 ZINC000100467974 559204193 /nfs/dbraw/zinc/20/41/93/559204193.db2.gz WOEMKWWWQRPHKY-MWQMANNASA-N 0 2 415.074 4.867 50 30 HJEALN O=C(C(=CNc1ccc(Br)cc1)C(=O)C(F)(F)F)c1cccs1 ZINC000100862362 560760418 /nfs/dbraw/zinc/76/04/18/560760418.db2.gz UTUQCVOHMPDHOB-FLIBITNWSA-N 0 2 404.207 4.821 50 30 HJEALN COc1ccc(OC)c(N=C(C)C2C(C)=NN(c3nc4ccccc4s3)C2=O)c1 ZINC000018250820 560785434 /nfs/dbraw/zinc/78/54/34/560785434.db2.gz HLKARAYSVDEJLY-WSDLNYQXSA-N 0 2 408.483 4.654 50 30 HJEALN COc1ccc(OC)c(N=C(C)c2c(C)[nH]n(-c3nc4ccccc4s3)c2=O)c1 ZINC000018250820 560785436 /nfs/dbraw/zinc/78/54/36/560785436.db2.gz HLKARAYSVDEJLY-WSDLNYQXSA-N 0 2 408.483 4.654 50 30 HJEALN CCc1ccc(-n2c(O)c(C=Nc3ccc(F)c(Cl)c3)c(=O)[nH]c2=S)cc1 ZINC000101602327 560797339 /nfs/dbraw/zinc/79/73/39/560797339.db2.gz KTNCZDXLRJRJFJ-LSHDLFTRSA-N 0 2 403.866 4.706 50 30 HJEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(Cl)cc2)[C@@H]1c1ccc(C(C)C)cc1 ZINC000102531131 560813385 /nfs/dbraw/zinc/81/33/85/560813385.db2.gz HUXVCKLYIREACG-NHFXJNLRSA-N 0 2 413.901 4.532 50 30 HJEALN CC(CC(C)C)=NN=C1NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1 ZINC000000724260 568467097 /nfs/dbraw/zinc/46/70/97/568467097.db2.gz FBXRUPQWWWDDEE-AWEZNQCLSA-N 0 2 414.453 4.884 50 30 HJEALN CC(CC(C)C)=NN=C1NC(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S1 ZINC000000724260 568467098 /nfs/dbraw/zinc/46/70/98/568467098.db2.gz FBXRUPQWWWDDEE-AWEZNQCLSA-N 0 2 414.453 4.884 50 30 HJEALN CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1=NNc1ccc(C)cc1C ZINC000006438737 569050750 /nfs/dbraw/zinc/05/07/50/569050750.db2.gz CUZWGOOEICQHOP-LKUDQCMESA-N 0 2 403.511 4.926 50 30 HJEALN Cc1csc(C(C#N)C(=O)CSc2nnc(Nc3ccc(C)c(C)c3)s2)n1 ZINC000007183040 569227766 /nfs/dbraw/zinc/22/77/66/569227766.db2.gz RZJJUKVXEKVMEG-AWEZNQCLSA-N 0 2 415.569 4.632 50 30 HJEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(Nc3ccc(C)c(C)c3)s2)n1 ZINC000007183040 569227767 /nfs/dbraw/zinc/22/77/67/569227767.db2.gz RZJJUKVXEKVMEG-AWEZNQCLSA-N 0 2 415.569 4.632 50 30 HJEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)cc2Cl)S1)C(C)C ZINC000252597190 569296559 /nfs/dbraw/zinc/29/65/59/569296559.db2.gz CPAUPBHCRRHINU-ZDUSSCGKSA-N 0 2 401.319 4.782 50 30 HJEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)S1)C(C)C ZINC000252597190 569296560 /nfs/dbraw/zinc/29/65/60/569296560.db2.gz CPAUPBHCRRHINU-ZDUSSCGKSA-N 0 2 401.319 4.782 50 30 HJEALN Cc1nc(-c2ccccc2)sc1C(O)=C1[C@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N ZINC000012953770 569405254 /nfs/dbraw/zinc/40/52/54/569405254.db2.gz ITWHASFVDJHMHL-ROUUACIJSA-N 0 2 414.446 4.657 50 30 HJEALN Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1[C@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N ZINC000012953770 569405255 /nfs/dbraw/zinc/40/52/55/569405255.db2.gz ITWHASFVDJHMHL-ROUUACIJSA-N 0 2 414.446 4.657 50 30 HJEALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N ZINC000001088072 557176943 /nfs/dbraw/zinc/17/69/43/557176943.db2.gz PNDYBHBJLRGCNV-RTWAWAEBSA-N 0 2 411.490 4.596 50 30 HJEALN Cc1ccc(NC(=O)CC2S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)cc1C ZINC000005601554 557664782 /nfs/dbraw/zinc/66/47/82/557664782.db2.gz PYFUITVHLRHSSO-KRWDZBQOSA-N 0 2 401.919 4.513 50 30 HJEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)cc1C ZINC000005601554 557664784 /nfs/dbraw/zinc/66/47/84/557664784.db2.gz PYFUITVHLRHSSO-KRWDZBQOSA-N 0 2 401.919 4.513 50 30 HJEALN Cc1cccc(NC(=O)CC2S/C(=N/c3ccc(Cl)cc3C)NC2=O)c1C ZINC000006491194 557705238 /nfs/dbraw/zinc/70/52/38/557705238.db2.gz FGPYOZLLFBGZHI-QGZVFWFLSA-N 0 2 401.919 4.513 50 30 HJEALN Cc1cccc(NC(=O)C[C@H]2S/C(=N/c3ccc(Cl)cc3C)NC2=O)c1C ZINC000006491194 557705241 /nfs/dbraw/zinc/70/52/41/557705241.db2.gz FGPYOZLLFBGZHI-QGZVFWFLSA-N 0 2 401.919 4.513 50 30 HJEALN Cc1ccc(/N=C2/NC(=O)C(CC(=O)Nc3cc(Cl)ccc3C)S2)cc1C ZINC000006755324 557719209 /nfs/dbraw/zinc/71/92/09/557719209.db2.gz ULZJVFMKKKGVCW-KRWDZBQOSA-N 0 2 401.919 4.513 50 30 HJEALN Cc1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2C)cc1C ZINC000017084401 558815880 /nfs/dbraw/zinc/81/58/80/558815880.db2.gz JNTHBJIJUNQHMR-DVCONVQISA-N 0 2 401.919 4.547 50 30 HJEALN O=C1C(=O)N(Cc2ccccc2)[C@H](c2ccc(Cl)cc2)C1=C(O)c1ccccc1 ZINC000102801494 560828656 /nfs/dbraw/zinc/82/86/56/560828656.db2.gz WEPMCFQEMARPTC-JBCNATCCSA-N 0 2 403.865 4.962 50 30 HJEALN O=[N+]([O-])c1cc2c(cc1/C=N/c1ccc(O)c(-c3nc4ccccc4o3)c1)OCO2 ZINC000001434921 568942718 /nfs/dbraw/zinc/94/27/18/568942718.db2.gz CRYWCCGZNYJKAF-LSHDLFTRSA-N 0 2 403.350 4.588 50 30 HJEALN Cc1nc(-c2ccccc2)sc1C(O)=C1[C@@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N ZINC000012953791 569405245 /nfs/dbraw/zinc/40/52/45/569405245.db2.gz ITWHASFVDJHMHL-MSOLQXFVSA-N 0 2 414.446 4.657 50 30 HJEALN Cc1nc(-c2ccccc2)sc1C(=O)[C@@H]1[C@@H](c2ccccc2[N+](=O)[O-])C1(C#N)C#N ZINC000012953791 569405246 /nfs/dbraw/zinc/40/52/46/569405246.db2.gz ITWHASFVDJHMHL-MSOLQXFVSA-N 0 2 414.446 4.657 50 30 HJEALN Cc1csc([C@H](C#N)C(=O)c2cc(-c3ccccc3)c(N3CCOCC3)s2)n1 ZINC000040089620 571159664 /nfs/dbraw/zinc/15/96/64/571159664.db2.gz BZRDMPSRKYANPK-QGZVFWFLSA-N 0 2 409.536 4.507 50 30 HJEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)cc2)S1)c1ccccc1 ZINC000005101580 557635821 /nfs/dbraw/zinc/63/58/21/557635821.db2.gz ABDXXAJGRDNAGT-PDYUXYPTSA-N 0 2 400.891 4.521 50 30 HJEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S1)c1ccccc1 ZINC000005101580 557635823 /nfs/dbraw/zinc/63/58/23/557635823.db2.gz ABDXXAJGRDNAGT-PDYUXYPTSA-N 0 2 400.891 4.521 50 30 HJEALN N#C[C@@H](c1cc2ccccc2cn1)c1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O ZINC000008649379 557798659 /nfs/dbraw/zinc/79/86/59/557798659.db2.gz BJUAYJVYACSERG-HXUWFJFHSA-N 0 2 419.396 4.574 50 30 HJEALN O=[N+]([O-])c1ccc(O)c(CN=Nc2nc(-c3ccc(Br)cc3)cs2)c1 ZINC000019774642 558280811 /nfs/dbraw/zinc/28/08/11/558280811.db2.gz FAZICSVZVJYVLS-QGMBQPNBSA-N 0 2 419.260 4.632 50 30 HJEALN O=C(NC(Nc1ccc(Cl)cn1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 ZINC000019944253 558314579 /nfs/dbraw/zinc/31/45/79/558314579.db2.gz PXUSSKVQZWMXHX-UHFFFAOYSA-N 0 2 415.696 4.537 50 30 HJEALN O=C(NC([N-]c1ccc(Cl)c[nH+]1)(C(F)(F)F)C(F)(F)F)c1ccc(F)cc1 ZINC000019944253 558314580 /nfs/dbraw/zinc/31/45/80/558314580.db2.gz PXUSSKVQZWMXHX-UHFFFAOYSA-N 0 2 415.696 4.537 50 30 HJEALN CCCC(CCC)=N/N=C1/NC(=O)C(CC(=O)Nc2cccc3ccccc32)S1 ZINC000018077938 558830721 /nfs/dbraw/zinc/83/07/21/558830721.db2.gz DFBYXCDKDIOYTQ-IBGZPJMESA-N 0 2 410.543 4.712 50 30 HJEALN CCCC(CCC)=N/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc3ccccc32)S1 ZINC000018077938 558830722 /nfs/dbraw/zinc/83/07/22/558830722.db2.gz DFBYXCDKDIOYTQ-IBGZPJMESA-N 0 2 410.543 4.712 50 30 HJEALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1ccccc1C(=O)NCCc1ccccc1 ZINC000102457522 559150477 /nfs/dbraw/zinc/15/04/77/559150477.db2.gz JITIZDIYZLZOHX-MTDXEUNCSA-N 0 2 424.504 4.609 50 30 HJEALN Cc1ccc(/N=C2/NC(=O)C(CC(=O)Nc3c(C)cccc3C)S2)cc1Cl ZINC000096562104 568760316 /nfs/dbraw/zinc/76/03/16/568760316.db2.gz WLTVHTIXNOLHRD-MRXNPFEDSA-N 0 2 401.919 4.513 50 30 HJEALN Cc1ccc(/N=C2/NC(=O)[C@@H](CC(=O)Nc3c(C)cccc3C)S2)cc1Cl ZINC000096562104 568760317 /nfs/dbraw/zinc/76/03/17/568760317.db2.gz WLTVHTIXNOLHRD-MRXNPFEDSA-N 0 2 401.919 4.513 50 30 HJEALN Cc1cc(C)c(NC(=O)CC2S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)c(C)c1 ZINC000015226032 568819828 /nfs/dbraw/zinc/81/98/28/568819828.db2.gz CQOQTIGAHARRLV-KRWDZBQOSA-N 0 2 415.946 4.822 50 30 HJEALN Cc1cc(C)c(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)c(C)c1 ZINC000015226032 568819830 /nfs/dbraw/zinc/81/98/30/568819830.db2.gz CQOQTIGAHARRLV-KRWDZBQOSA-N 0 2 415.946 4.822 50 30 HJEALN O=C(CC1SC(=Nc2ccccc2)N(C2CCCC2)C1=O)Nc1ccccc1F ZINC000254854872 568910243 /nfs/dbraw/zinc/91/02/43/568910243.db2.gz PNMNTTCESVTIDL-IBGZPJMESA-N 0 2 411.502 4.729 50 30 HJEALN O=C(C[C@@H]1SC(=Nc2ccccc2)N(C2CCCC2)C1=O)Nc1ccccc1F ZINC000254854872 568910244 /nfs/dbraw/zinc/91/02/44/568910244.db2.gz PNMNTTCESVTIDL-IBGZPJMESA-N 0 2 411.502 4.729 50 30 HJEALN CSc1[nH]c(=O)c(C(=O)N2CCC[C@H]2c2ccc(Cl)c(Cl)c2)cc1C#N ZINC000083992814 568932411 /nfs/dbraw/zinc/93/24/11/568932411.db2.gz KPYDHTZWLBFYJV-HNNXBMFYSA-N 0 2 408.310 4.665 50 30 HJEALN Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3ccc(Oc4ccccc4)cc3)c2)c1 ZINC000015910831 569020772 /nfs/dbraw/zinc/02/07/72/569020772.db2.gz RBHGMMHTYKHOJY-UHFFFAOYSA-N 0 2 422.440 4.747 50 30 HJEALN CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3ccc(F)cc3)S2)CC(C)(C)C1 ZINC000252636158 569317313 /nfs/dbraw/zinc/31/73/13/569317313.db2.gz XFPMSOCIFROCLU-INIZCTEOSA-N 0 2 402.495 4.705 50 30 HJEALN CC1=CC(=NN=C2NC(=O)[C@H](CC(=O)Nc3ccc(F)cc3)S2)CC(C)(C)C1 ZINC000252636158 569317314 /nfs/dbraw/zinc/31/73/14/569317314.db2.gz XFPMSOCIFROCLU-INIZCTEOSA-N 0 2 402.495 4.705 50 30 HJEALN Cc1ccc(/N=C2/NC(=O)C(CC(=O)Nc3ccccc3C(F)(F)F)S2)cc1C ZINC000000996696 557137882 /nfs/dbraw/zinc/13/78/82/557137882.db2.gz KYASERCCSIUFGP-MRXNPFEDSA-N 0 2 421.444 4.570 50 30 HJEALN CCCC/N=C1/SC(CC(=O)Nc2ccc(OCCC)cc2)C(=O)N1CCCC ZINC000004699878 557583418 /nfs/dbraw/zinc/58/34/18/557583418.db2.gz CNHAGCZLXQXIGC-CWJYSFMFSA-N 0 2 419.591 4.704 50 30 HJEALN CCCC/N=C1/S[C@@H](CC(=O)Nc2ccc(OCCC)cc2)C(=O)N1CCCC ZINC000004699878 557583420 /nfs/dbraw/zinc/58/34/20/557583420.db2.gz CNHAGCZLXQXIGC-CWJYSFMFSA-N 0 2 419.591 4.704 50 30 HJEALN CSc1ccc([C@H]2C(C(=O)C3CC3)=C(O)C(=O)N2c2ccc(F)c(F)c2F)cc1 ZINC000058308605 558918731 /nfs/dbraw/zinc/91/87/31/558918731.db2.gz GEZLXIIWSKFSOD-SFHVURJKSA-N 0 2 419.424 4.705 50 30 HJEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(C)cc4s3)[C@H]2c2ccco2)o1 ZINC000000796068 568481361 /nfs/dbraw/zinc/48/13/61/568481361.db2.gz RIXYKGZLKVGKHO-SFHVURJKSA-N 0 2 420.446 4.882 50 30 HJEALN CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1=NNc1c(C)cc(C)cc1C ZINC000008435105 569003067 /nfs/dbraw/zinc/00/30/67/569003067.db2.gz NKBVSFNSPRYONE-LKUDQCMESA-N 0 2 403.511 4.926 50 30 HJEALN Cc1cc(C)c(NC(=O)CC2SC(=Nc3ccc(Cl)cc3)N(C)C2=O)c(C)c1 ZINC000252599701 569296844 /nfs/dbraw/zinc/29/68/44/569296844.db2.gz DKGPPYNKMMLMGU-KRWDZBQOSA-N 0 2 415.946 4.855 50 30 HJEALN Cc1cc(C)c(NC(=O)C[C@@H]2SC(=Nc3ccc(Cl)cc3)N(C)C2=O)c(C)c1 ZINC000252599701 569296846 /nfs/dbraw/zinc/29/68/46/569296846.db2.gz DKGPPYNKMMLMGU-KRWDZBQOSA-N 0 2 415.946 4.855 50 30 HJEALN Cc1ccc(N=C2SC(CC(=O)Nc3cc(Cl)ccc3Cl)C(=O)N2C)cc1 ZINC000252621424 569307750 /nfs/dbraw/zinc/30/77/50/569307750.db2.gz MYHGVPNOJCIWER-MRXNPFEDSA-N 0 2 422.337 4.892 50 30 HJEALN CC[NH+](CC)c1ccc(C([N-]C(=O)C(F)(F)F)(C(F)(F)F)C(F)(F)F)cc1 ZINC000002052691 557301628 /nfs/dbraw/zinc/30/16/28/557301628.db2.gz HQJRGUIQLHULBN-UHFFFAOYSA-N 0 2 410.280 4.531 50 30 HJEALN Cc1ccc(/N=C2/NC(=O)C(CC(=O)Nc3cc(Cl)ccc3C)S2)cc1Cl ZINC000008385338 557785094 /nfs/dbraw/zinc/78/50/94/557785094.db2.gz ZXAXBJKKNRNWCI-MRXNPFEDSA-N 0 2 422.337 4.858 50 30 HJEALN Cc1ccc(/N=C2/NC(=O)[C@@H](CC(=O)Nc3cc(Cl)ccc3C)S2)cc1Cl ZINC000008385338 557785095 /nfs/dbraw/zinc/78/50/95/557785095.db2.gz ZXAXBJKKNRNWCI-MRXNPFEDSA-N 0 2 422.337 4.858 50 30 HJEALN C/C(=N\NS(=O)(=O)c1ccc(C(C)C)cc1)c1cc(Cl)cc(Cl)c1O ZINC000017082143 558814211 /nfs/dbraw/zinc/81/42/11/558814211.db2.gz GKKNGQPZMGESCO-RGVLZGJSSA-N 0 2 401.315 4.525 50 30 HJEALN CC/N=C1\SC(CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCC1 ZINC000100203716 559177170 /nfs/dbraw/zinc/17/71/70/559177170.db2.gz JLTBFHFYLXXLLB-XAIYEJPOSA-N 0 2 414.358 4.585 50 30 HJEALN CC/N=C1\S[C@H](CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1C1CCCC1 ZINC000100203716 559177172 /nfs/dbraw/zinc/17/71/72/559177172.db2.gz JLTBFHFYLXXLLB-XAIYEJPOSA-N 0 2 414.358 4.585 50 30 HJEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccco3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000102719455 560823577 /nfs/dbraw/zinc/82/35/77/560823577.db2.gz CBIUUGBEFJWRIO-IBOXJLQUSA-N 0 2 419.220 4.509 50 30 HJEALN Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3ccccc3Oc3ccccc3)c2)c1 ZINC000003251253 568867914 /nfs/dbraw/zinc/86/79/14/568867914.db2.gz CFZDJVZXNCWLAL-UHFFFAOYSA-N 0 2 422.440 4.747 50 30 HJEALN Cc1ccc(N=C2SC(CC(=O)Nc3ccc(Cl)cc3C)C(=O)N2C)cc1 ZINC000252627130 569310843 /nfs/dbraw/zinc/31/08/43/569310843.db2.gz RNHXUUOSZLTGET-KRWDZBQOSA-N 0 2 401.919 4.547 50 30 HJEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2c(C)cc(C)cc2C)S1)c1ccccc1 ZINC000252628845 569311417 /nfs/dbraw/zinc/31/14/17/569311417.db2.gz SZIRTFKDYVRXHX-SFHVURJKSA-N 0 2 408.527 4.793 50 30 HJEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2c(C)cc(C)cc2C)S1)c1ccccc1 ZINC000252628845 569311418 /nfs/dbraw/zinc/31/14/18/569311418.db2.gz SZIRTFKDYVRXHX-SFHVURJKSA-N 0 2 408.527 4.793 50 30 HJEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2c(C)cc(C)cc2C)S1)c1ccccc1 ZINC000252628844 569311421 /nfs/dbraw/zinc/31/14/21/569311421.db2.gz SZIRTFKDYVRXHX-GOSISDBHSA-N 0 2 408.527 4.793 50 30 HJEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2c(C)cc(C)cc2C)S1)c1ccccc1 ZINC000252628844 569311422 /nfs/dbraw/zinc/31/14/22/569311422.db2.gz SZIRTFKDYVRXHX-GOSISDBHSA-N 0 2 408.527 4.793 50 30 HJEALN CCC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)cc2)S1)c1ccccc1 ZINC000001014084 557142559 /nfs/dbraw/zinc/14/25/59/557142559.db2.gz NZHMRMBHEHOGJC-MXJLDLDKSA-N 0 2 414.918 4.911 50 30 HJEALN CCC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S1)c1ccccc1 ZINC000001014084 557142561 /nfs/dbraw/zinc/14/25/61/557142561.db2.gz NZHMRMBHEHOGJC-MXJLDLDKSA-N 0 2 414.918 4.911 50 30 HJEALN N#CCCn1nc(-c2ccccc2)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000008626475 557797280 /nfs/dbraw/zinc/79/72/80/557797280.db2.gz FOMFIPBYSRZNGO-UHFFFAOYSA-N 0 2 421.309 4.571 50 30 HJEALN Cc1ccc(C)c(NC(=O)CC2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)c1 ZINC000004691179 558905208 /nfs/dbraw/zinc/90/52/08/558905208.db2.gz MBVROWXVDDYBQC-JQBIEYAESA-N 0 2 415.946 4.855 50 30 HJEALN Cc1ccc(C)c(NC(=O)C[C@H]2S/C(=N/c3cc(Cl)ccc3C)N(C)C2=O)c1 ZINC000004691179 558905209 /nfs/dbraw/zinc/90/52/09/558905209.db2.gz MBVROWXVDDYBQC-JQBIEYAESA-N 0 2 415.946 4.855 50 30 HJEALN COc1cc(N=C(C)C2C(C)=NN(c3nc4ccccc4s3)C2=O)cc(OC)c1 ZINC000096101550 559095403 /nfs/dbraw/zinc/09/54/03/559095403.db2.gz KWJWIKBZNHAEOH-WSDLNYQXSA-N 0 2 408.483 4.654 50 30 HJEALN COc1cc(N=C(C)c2c(C)[nH]n(-c3nc4ccccc4s3)c2=O)cc(OC)c1 ZINC000096101550 559095405 /nfs/dbraw/zinc/09/54/05/559095405.db2.gz KWJWIKBZNHAEOH-WSDLNYQXSA-N 0 2 408.483 4.654 50 30 HJEALN CC/N=C1\SC(CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1C1CCCC1 ZINC000100203699 559177120 /nfs/dbraw/zinc/17/71/20/559177120.db2.gz PLLRFTASBQEXOQ-BAOKRACBSA-N 0 2 414.358 4.585 50 30 HJEALN CC/N=C1\S[C@@H](CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1C1CCCC1 ZINC000100203699 559177122 /nfs/dbraw/zinc/17/71/22/559177122.db2.gz PLLRFTASBQEXOQ-BAOKRACBSA-N 0 2 414.358 4.585 50 30 HJEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2ccccc2)cc1 ZINC000000721232 569060220 /nfs/dbraw/zinc/06/02/20/569060220.db2.gz YCTBJIWPGUNBSL-JYFCICGUSA-N 0 2 411.457 4.878 50 30 biogenic HJEALN Cc1csc(C(C#N)C(=O)CSc2nc3ccccc3n2-c2ccccc2)n1 ZINC000006909042 569178661 /nfs/dbraw/zinc/17/86/61/569178661.db2.gz ZQKPNTHANOTWQL-MRXNPFEDSA-N 0 2 404.520 4.759 50 30 HJEALN Cc1csc([C@H](C#N)C(=O)CSc2nc3ccccc3n2-c2ccccc2)n1 ZINC000006909042 569178663 /nfs/dbraw/zinc/17/86/63/569178663.db2.gz ZQKPNTHANOTWQL-MRXNPFEDSA-N 0 2 404.520 4.759 50 30 HJEALN Cc1cc(OCc2ccc(C=NN3C(=S)N=NC3C(F)F)o2)cc(C)c1Cl ZINC000036611374 525374905 /nfs/dbraw/zinc/37/49/05/525374905.db2.gz ITQJIPLRLYWCAC-QPSGOUHRSA-N 0 2 412.849 4.829 50 30 HJEALN Cc1ccc(NC(=O)CC2S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)c(C)c1 ZINC000005578353 557663020 /nfs/dbraw/zinc/66/30/20/557663020.db2.gz IHGRUDSAZWJHBE-KRWDZBQOSA-N 0 2 401.919 4.513 50 30 HJEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(C)c(Cl)c3)NC2=O)c(C)c1 ZINC000005578353 557663022 /nfs/dbraw/zinc/66/30/22/557663022.db2.gz IHGRUDSAZWJHBE-KRWDZBQOSA-N 0 2 401.919 4.513 50 30 HJEALN CC/N=C1/SC(CC(=O)Nc2ccc(C)c(C)c2)C(=O)N1C1CCCCCC1 ZINC000008618403 557797311 /nfs/dbraw/zinc/79/73/11/557797311.db2.gz OJTMNLDJBODSOO-CWJYSFMFSA-N 0 2 401.576 4.675 50 30 HJEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccc(C)c(C)c2)C(=O)N1C1CCCCCC1 ZINC000008618403 557797314 /nfs/dbraw/zinc/79/73/14/557797314.db2.gz OJTMNLDJBODSOO-CWJYSFMFSA-N 0 2 401.576 4.675 50 30 HJEALN CC/N=C1/SC(CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C1CCCCC1 ZINC000008618407 557797391 /nfs/dbraw/zinc/79/73/91/557797391.db2.gz GYPYOUFEPOPGBV-XGIGFIBQSA-N 0 2 407.967 4.630 50 30 HJEALN CC/N=C1/S[C@@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C1CCCCC1 ZINC000008618407 557797394 /nfs/dbraw/zinc/79/73/94/557797394.db2.gz GYPYOUFEPOPGBV-XGIGFIBQSA-N 0 2 407.967 4.630 50 30 HJEALN Cc1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2C)cc1C ZINC000017084400 558815912 /nfs/dbraw/zinc/81/59/12/558815912.db2.gz JNTHBJIJUNQHMR-HLGQQVFSSA-N 0 2 401.919 4.547 50 30 HJEALN C=CCn1c(=O)c2ccc(C(=O)Nc3cc(C(C)(C)C)ccc3O)cc2[nH]c1=S ZINC000012607402 568871289 /nfs/dbraw/zinc/87/12/89/568871289.db2.gz HTAOILFPGANRNE-UHFFFAOYSA-N 0 2 409.511 4.500 50 30 HJEALN CC1(C)CC(=O)C2=C(C1)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(O)c([N+](=O)[O-])c1 ZINC000036033872 569080124 /nfs/dbraw/zinc/08/01/24/569080124.db2.gz VBOLBRLFSQTIDV-UHFFFAOYSA-N 0 2 411.454 4.701 50 30 HJEALN COc1ccc(NC(=O)CC2SC(=NN=C3C=C(C)CC(C)(C)C3)NC2=O)cc1 ZINC000252595015 569296456 /nfs/dbraw/zinc/29/64/56/569296456.db2.gz BXGILZPVLFMKLX-QGZVFWFLSA-N 0 2 414.531 4.574 50 30 HJEALN COc1ccc(NC(=O)C[C@H]2SC(=NN=C3C=C(C)CC(C)(C)C3)NC2=O)cc1 ZINC000252595015 569296457 /nfs/dbraw/zinc/29/64/57/569296457.db2.gz BXGILZPVLFMKLX-QGZVFWFLSA-N 0 2 414.531 4.574 50 30 HJEALN CCC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)cc2)S1)c1ccccc1 ZINC000252622625 569307992 /nfs/dbraw/zinc/30/79/92/569307992.db2.gz NZHMRMBHEHOGJC-QGZVFWFLSA-N 0 2 414.918 4.911 50 30 HJEALN CCC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(Cl)cc2)S1)c1ccccc1 ZINC000252622625 569307993 /nfs/dbraw/zinc/30/79/93/569307993.db2.gz NZHMRMBHEHOGJC-QGZVFWFLSA-N 0 2 414.918 4.911 50 30 HJEALN Cc1ccc(C)c(NC(=O)CC2S/C(=N\c3ccccc3C(F)(F)F)NC2=O)c1 ZINC000021132264 524138798 /nfs/dbraw/zinc/13/87/98/524138798.db2.gz LYYYKSUCIYRWBY-INIZCTEOSA-N 0 2 421.444 4.570 50 30 HJEALN Cc1ccc(C)c(NC(=O)C[C@@H]2S/C(=N\c3ccccc3C(F)(F)F)NC2=O)c1 ZINC000021132264 524138813 /nfs/dbraw/zinc/13/88/13/524138813.db2.gz LYYYKSUCIYRWBY-INIZCTEOSA-N 0 2 421.444 4.570 50 30 HJEALN O=C(CC1SC(=NN=CC=Cc2ccccc2)NC1=O)Nc1ccc(Cl)cc1 ZINC000005101518 557635840 /nfs/dbraw/zinc/63/58/40/557635840.db2.gz YHABUFQCOSLQNU-LSQMCENDSA-N 0 2 412.902 4.796 50 30 HJEALN O=C(C[C@@H]1SC(=NN=CC=Cc2ccccc2)NC1=O)Nc1ccc(Cl)cc1 ZINC000005101518 557635842 /nfs/dbraw/zinc/63/58/42/557635842.db2.gz YHABUFQCOSLQNU-LSQMCENDSA-N 0 2 412.902 4.796 50 30 HJEALN O=[N+]([O-])c1ccccc1/N=C/c1cc(Br)cc(Br)c1O ZINC000100454367 559135450 /nfs/dbraw/zinc/13/54/50/559135450.db2.gz GYRCMCLGYZBYGD-FRKPEAEDSA-N 0 2 400.026 4.576 50 30 HJEALN CSc1[nH]c(=O)c(C(=O)N2CCC[C@@H]2c2ccc(Cl)c(Cl)c2)cc1C#N ZINC000083992812 568932211 /nfs/dbraw/zinc/93/22/11/568932211.db2.gz KPYDHTZWLBFYJV-OAHLLOKOSA-N 0 2 408.310 4.665 50 30 HJEALN CC/N=C1\SC(CC(=O)Nc2ccc(C)c(Cl)c2)C(=O)N1C1CCCCC1 ZINC000138351538 569090969 /nfs/dbraw/zinc/09/09/69/569090969.db2.gz LGNLHLQKVNPMOV-SLNYWTKHSA-N 0 2 407.967 4.630 50 30 HJEALN CC/N=C1\S[C@H](CC(=O)Nc2ccc(C)c(Cl)c2)C(=O)N1C1CCCCC1 ZINC000138351538 569090972 /nfs/dbraw/zinc/09/09/72/569090972.db2.gz LGNLHLQKVNPMOV-SLNYWTKHSA-N 0 2 407.967 4.630 50 30 HJEALN COc1ccc(NC(=O)CC2SC(=NN=C3C=C(C)CC(C)(C)C3)NC2=O)cc1 ZINC000252595014 569296449 /nfs/dbraw/zinc/29/64/49/569296449.db2.gz BXGILZPVLFMKLX-KRWDZBQOSA-N 0 2 414.531 4.574 50 30 HJEALN COc1ccc(NC(=O)C[C@@H]2SC(=NN=C3C=C(C)CC(C)(C)C3)NC2=O)cc1 ZINC000252595014 569296451 /nfs/dbraw/zinc/29/64/51/569296451.db2.gz BXGILZPVLFMKLX-KRWDZBQOSA-N 0 2 414.531 4.574 50 30 HJEALN Cc1ccc(-c2n[nH]c(NC(=O)CCn3c(-c4cccc(C)c4)n[nH]c3=S)n2)cc1 ZINC000028855845 525787282 /nfs/dbraw/zinc/78/72/82/525787282.db2.gz PAODDCHEBPSYRF-UHFFFAOYSA-N 0 2 419.514 4.688 50 30 HJEALN FC(F)C1N=NC(=S)N1N=Cc1ccc(COc2ccc(Cl)c(Cl)c2)o1 ZINC000036611088 526269811 /nfs/dbraw/zinc/26/98/11/526269811.db2.gz BHLHSIWTKJYZDX-CGOBSMCZSA-N 0 2 419.240 4.865 50 30 HJEALN Cc1csc([C@H](C#N)C(=O)C=Cc2c(C)nn(-c3ccc(F)cc3)c2Cl)n1 ZINC000040150548 526426869 /nfs/dbraw/zinc/42/68/69/526426869.db2.gz BJHTYGGOHOYWSL-KXPUMZMLSA-N 0 2 400.866 4.628 50 30 HJEALN N#CC(C(=O)CSc1nnc(C2CC2)n1C1CC1)c1nc(-c2ccccc2)cs1 ZINC000032860300 526491763 /nfs/dbraw/zinc/49/17/63/526491763.db2.gz XFXLZTXEKZDGAS-INIZCTEOSA-N 0 2 421.551 4.582 50 30 HJEALN N#C[C@@H](C(=O)CSc1nnc(C2CC2)n1C1CC1)c1nc(-c2ccccc2)cs1 ZINC000032860300 526491773 /nfs/dbraw/zinc/49/17/73/526491773.db2.gz XFXLZTXEKZDGAS-INIZCTEOSA-N 0 2 421.551 4.582 50 30 HJEALN CC/N=C1/SC(CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C1CCCCC1 ZINC000000987003 557132577 /nfs/dbraw/zinc/13/25/77/557132577.db2.gz GYPYOUFEPOPGBV-MBOBHEEDSA-N 0 2 407.967 4.630 50 30 HJEALN CC/N=C1/S[C@H](CC(=O)Nc2cccc(Cl)c2C)C(=O)N1C1CCCCC1 ZINC000000987003 557132580 /nfs/dbraw/zinc/13/25/80/557132580.db2.gz GYPYOUFEPOPGBV-MBOBHEEDSA-N 0 2 407.967 4.630 50 30 HJEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2cc(Cl)ccc2C)S1)C1CCCCC1 ZINC000006995652 557732219 /nfs/dbraw/zinc/73/22/19/557732219.db2.gz VZHDFAPDEMRIOW-PDERCVKFSA-N 0 2 420.966 4.521 50 30 HJEALN C/C(=N\N=C1\NC(=O)[C@H](CC(=O)Nc2cc(Cl)ccc2C)S1)C1CCCCC1 ZINC000006995652 557732221 /nfs/dbraw/zinc/73/22/21/557732221.db2.gz VZHDFAPDEMRIOW-PDERCVKFSA-N 0 2 420.966 4.521 50 30 HJEALN Cc1ccc(/N=C2/NC(=O)C(CC(=O)Nc3cccc(C(F)(F)F)c3)S2)cc1C ZINC000017085379 558816036 /nfs/dbraw/zinc/81/60/36/558816036.db2.gz NMEPPSPSGYTKAV-INIZCTEOSA-N 0 2 421.444 4.570 50 30 HJEALN Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N ZINC000101461031 559147002 /nfs/dbraw/zinc/14/70/02/559147002.db2.gz GAGHFRIDUMQZOT-OAQYLSRUSA-N 0 2 411.490 4.805 50 30 HJEALN CC/N=C1\SC(CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1C1CCCC1 ZINC000100203703 559177168 /nfs/dbraw/zinc/17/71/68/559177168.db2.gz PLLRFTASBQEXOQ-XAIYEJPOSA-N 0 2 414.358 4.585 50 30 HJEALN CC/N=C1\S[C@H](CC(=O)Nc2ccc(Cl)cc2Cl)C(=O)N1C1CCCC1 ZINC000100203703 559177169 /nfs/dbraw/zinc/17/71/69/559177169.db2.gz PLLRFTASBQEXOQ-XAIYEJPOSA-N 0 2 414.358 4.585 50 30 HJEALN O=C(C(=CNc1ccc(Br)cc1)C(=O)C(F)(F)F)c1cccs1 ZINC000105758232 560877068 /nfs/dbraw/zinc/87/70/68/560877068.db2.gz UTUQCVOHMPDHOB-DHZHZOJOSA-N 0 2 404.207 4.821 50 30 HJEALN Cc1c(Cl)cccc1N=C1SC(CC(=O)Nc2cccc(Cl)c2)C(=O)N1C ZINC000252603436 569297246 /nfs/dbraw/zinc/29/72/46/569297246.db2.gz FRACDLCLZLLKKV-MRXNPFEDSA-N 0 2 422.337 4.892 50 30 HJEALN Cc1c(Cl)cccc1N=C1S[C@H](CC(=O)Nc2cccc(Cl)c2)C(=O)N1C ZINC000252603436 569297247 /nfs/dbraw/zinc/29/72/47/569297247.db2.gz FRACDLCLZLLKKV-MRXNPFEDSA-N 0 2 422.337 4.892 50 30 HJEALN O=[N+]([O-])c1cc(C=Nc2ccccc2Sc2ccccc2[N+](=O)[O-])c(O)cc1O ZINC000252623307 569308325 /nfs/dbraw/zinc/30/83/25/569308325.db2.gz OOHDBADUZHBVGL-UHFFFAOYSA-N 0 2 411.395 4.816 50 30 HJEALN C=CCn1c(-c2ccc(Cl)cc2)cnc1SCc1nc(=O)c2sccc2[nH]1 ZINC000009219765 571238060 /nfs/dbraw/zinc/23/80/60/571238060.db2.gz ICZAIXQPAXOZGN-UHFFFAOYSA-N 0 2 414.943 4.980 50 30 HJEALN Cc1ccc(/N=C2/NC(=O)C(CC(=O)Nc3cc(Cl)ccc3C)S2)cc1C ZINC000005532401 557660055 /nfs/dbraw/zinc/66/00/55/557660055.db2.gz ULZJVFMKKKGVCW-QGZVFWFLSA-N 0 2 401.919 4.513 50 30 HJEALN C=CCn1c(=O)c2ccc(C(=O)N[C@H](CC)c3ccc(Cl)cc3)cc2[nH]c1=S ZINC000010918974 558562802 /nfs/dbraw/zinc/56/28/02/558562802.db2.gz FDRZWKLRDZYZPZ-QGZVFWFLSA-N 0 2 413.930 4.780 50 30 HJEALN CSc1ccc([C@@H]2C(C(=O)C3CC3)=C(O)C(=O)N2c2ccc(F)c(F)c2F)cc1 ZINC000058308602 558918680 /nfs/dbraw/zinc/91/86/80/558918680.db2.gz GEZLXIIWSKFSOD-GOSISDBHSA-N 0 2 419.424 4.705 50 30 HJEALN O=[N+]([O-])c1ccc(/N=C/c2cc(Br)cc(Br)c2O)cc1 ZINC000100454448 559135476 /nfs/dbraw/zinc/13/54/76/559135476.db2.gz DOAUIGAVJRBGJC-FRKPEAEDSA-N 0 2 400.026 4.576 50 30 HJEALN CC(CC(C)C)=NN=C1NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1 ZINC000252601720 569296869 /nfs/dbraw/zinc/29/68/69/569296869.db2.gz FBXRUPQWWWDDEE-CQSZACIVSA-N 0 2 414.453 4.884 50 30 HJEALN CC(CC(C)C)=NN=C1NC(=O)[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S1 ZINC000252601720 569296871 /nfs/dbraw/zinc/29/68/71/569296871.db2.gz FBXRUPQWWWDDEE-CQSZACIVSA-N 0 2 414.453 4.884 50 30 HJEALN CCCCCCCCNC(=O)C[C@H]1SC(=NN=C(C)c2ccc(F)cc2)NC1=O ZINC000252622861 569308193 /nfs/dbraw/zinc/30/81/93/569308193.db2.gz OEIJBLCRLPVVPI-GOSISDBHSA-N 0 2 420.554 4.844 50 30 HJEALN CCCCCCCCNC(=O)CC1SC(=NN=C(C)c2ccc(F)cc2)NC1=O ZINC000252622861 569308194 /nfs/dbraw/zinc/30/81/94/569308194.db2.gz OEIJBLCRLPVVPI-GOSISDBHSA-N 0 2 420.554 4.844 50 30 HJEALN Cc1ccc(NC(=O)CC2SC(=Nc3ccccc3)N(CC(C)C)C2=O)c(C)c1 ZINC000252629363 569311453 /nfs/dbraw/zinc/31/14/53/569311453.db2.gz UELNAPSSUCFNGM-FQEVSTJZSA-N 0 2 409.555 4.920 50 30 HJEALN Cc1ccc(NC(=O)C[C@@H]2SC(=Nc3ccccc3)N(CC(C)C)C2=O)c(C)c1 ZINC000252629363 569311454 /nfs/dbraw/zinc/31/14/54/569311454.db2.gz UELNAPSSUCFNGM-FQEVSTJZSA-N 0 2 409.555 4.920 50 30 HJEALN