smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1ccc(/N=C/c2cc(Br)cc(Cl)c2O)cc1-c1nc2ccccc2s1 ZINC000003657357 194353756 /nfs/dbraw/zinc/35/37/56/194353756.db2.gz JSYCORFDOBMHJG-AUEPDCJTSA-N 0 2 459.752 6.541 50 30 JKEALN CCOc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccccc1C#N ZINC000004209079 194384632 /nfs/dbraw/zinc/38/46/32/194384632.db2.gz DPCYWQKDSFFDAS-ZVHZXABRSA-N 0 2 495.535 5.660 50 30 JKEALN Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)[C@@H](C#N)c2nc3ccccc3s2)c1C ZINC000012642395 195071933 /nfs/dbraw/zinc/07/19/33/195071933.db2.gz YYODFUYYCFPLII-HXUWFJFHSA-N 0 2 489.622 5.821 50 30 JKEALN Cc1cc(C)c(C)c(S(=O)(=O)Nc2ccccc2C(=O)C(C#N)c2nc3ccccc3s2)c1C ZINC000012642395 195071935 /nfs/dbraw/zinc/07/19/35/195071935.db2.gz YYODFUYYCFPLII-HXUWFJFHSA-N 0 2 489.622 5.821 50 30 JKEALN CCc1cc(C(=O)OC)c(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)s1 ZINC000012636096 195067635 /nfs/dbraw/zinc/06/76/35/195067635.db2.gz FLYKHZWACCCHKH-RMBMZXQHSA-N 0 2 493.610 5.262 50 30 JKEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102541833 130197742 /nfs/dbraw/zinc/19/77/42/130197742.db2.gz QNDZYNSYEJQHJY-YDJIHCHBSA-N 0 2 473.743 5.664 50 30 JKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccc(Cl)c1 ZINC000102925405 130395995 /nfs/dbraw/zinc/39/59/95/130395995.db2.gz XZLBNDICJRUMKA-GHNGSUTGSA-N 0 2 454.866 5.308 50 30 JKEALN C#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1OC ZINC000033420389 518321688 /nfs/dbraw/zinc/32/16/88/518321688.db2.gz FLMPVOVFPBSXKG-JLPGSUDCSA-N 0 2 496.519 5.101 50 30 JKEALN CCCCCCCCn1c[nH+]c2c1cc(C)c(C)c2[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000003133378 520051501 /nfs/dbraw/zinc/05/15/01/520051501.db2.gz ROIWFUGKJFDIPX-UHFFFAOYSA-N 0 2 482.477 7.121 50 30 JKEALN CCCCCCCCn1cnc2c1cc(C)c(C)c2NS(=O)(=O)c1ccc(Cl)c(Cl)c1 ZINC000003133378 520051507 /nfs/dbraw/zinc/05/15/07/520051507.db2.gz ROIWFUGKJFDIPX-UHFFFAOYSA-N 0 2 482.477 7.121 50 30 JKEALN CC1(C)CC2=C(C(=O)C1)[C@](Nc1nc3ccccc3s1)(C(F)(F)F)C(=O)N2c1ccc(F)cc1 ZINC000012402214 520290169 /nfs/dbraw/zinc/29/01/69/520290169.db2.gz FLCFHMRTDIETEE-HSZRJFAPSA-N 0 2 489.494 5.838 50 30 JKEALN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@@H]2c2ccccc2F)cc1Cl ZINC000009969591 520881182 /nfs/dbraw/zinc/88/11/82/520881182.db2.gz IYZMOXGSELFGAB-OAQYLSRUSA-N 0 2 455.869 5.249 50 30 JKEALN CCOc1ccc(NN=C2C(=O)N(c3ccccc3)N=C2CSc2ccc(Cl)cc2)cc1 ZINC000016790756 521032918 /nfs/dbraw/zinc/03/29/18/521032918.db2.gz IHKVSFQNQKABGA-VYIQYICTSA-N 0 2 464.978 5.702 50 30 JKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000009374884 521033377 /nfs/dbraw/zinc/03/33/77/521033377.db2.gz YOVMLPUABRNABP-NOTUDOMSSA-N 0 2 459.929 5.921 50 30 JKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009243578 521034131 /nfs/dbraw/zinc/03/41/31/521034131.db2.gz OBODMTMBMNSHJP-NOTUDOMSSA-N 0 2 470.481 5.176 50 30 JKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1 ZINC000009601445 521074332 /nfs/dbraw/zinc/07/43/32/521074332.db2.gz NEKKYLAULPIWEF-MLNTVTBVSA-N 0 2 473.598 5.288 50 30 JKEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1 ZINC000009601445 521074339 /nfs/dbraw/zinc/07/43/39/521074339.db2.gz NEKKYLAULPIWEF-MLNTVTBVSA-N 0 2 473.598 5.288 50 30 JKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)c1 ZINC000009851094 521388712 /nfs/dbraw/zinc/38/87/12/521388712.db2.gz PCBQVCYTZRFLQT-MLNTVTBVSA-N 0 2 473.598 5.288 50 30 JKEALN CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)c1 ZINC000009851094 521388721 /nfs/dbraw/zinc/38/87/21/521388721.db2.gz PCBQVCYTZRFLQT-MLNTVTBVSA-N 0 2 473.598 5.288 50 30 JKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)c1 ZINC000009851068 521389342 /nfs/dbraw/zinc/38/93/42/521389342.db2.gz WAVVEGURMGNXBI-IOYDYCAWSA-N 0 2 491.588 5.427 50 30 JKEALN CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)c1 ZINC000009851068 521389348 /nfs/dbraw/zinc/38/93/48/521389348.db2.gz WAVVEGURMGNXBI-IOYDYCAWSA-N 0 2 491.588 5.427 50 30 JKEALN CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000009601468 521528457 /nfs/dbraw/zinc/52/84/57/521528457.db2.gz RKPICXTZSHCQBW-PJXFJRINSA-N 0 2 466.390 5.296 50 30 JKEALN COc1cc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O ZINC000009020050 522952618 /nfs/dbraw/zinc/95/26/18/522952618.db2.gz MKPDGEMIYVPBOS-MQQRPPALSA-N 0 2 495.453 5.602 50 30 JKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccccc2)cc1 ZINC000009850250 523470259 /nfs/dbraw/zinc/47/02/59/523470259.db2.gz ZMGSDDDBQYKQKJ-XOFWUJAUSA-N 0 2 479.989 5.509 50 30 JKEALN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccccc2)cc1 ZINC000009850250 523470276 /nfs/dbraw/zinc/47/02/76/523470276.db2.gz ZMGSDDDBQYKQKJ-XOFWUJAUSA-N 0 2 479.989 5.509 50 30 JKEALN COc1ccc(NN=C2C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)cc1 ZINC000009731190 524380438 /nfs/dbraw/zinc/38/04/38/524380438.db2.gz FYMMOTGVLAQWQZ-NFFVHWSESA-N 0 2 453.527 5.038 50 30 JKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000009370696 524531556 /nfs/dbraw/zinc/53/15/56/524531556.db2.gz ZUTCELHSSIETLZ-BFEXVFPXSA-N 0 2 474.354 5.940 50 30 JKEALN Cc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)c1 ZINC000009846486 524607085 /nfs/dbraw/zinc/60/70/85/524607085.db2.gz WVAFOBARHGFMOD-PNJMJVHGSA-N 0 2 461.562 5.337 50 30 JKEALN Cc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)c1 ZINC000009846486 524607087 /nfs/dbraw/zinc/60/70/87/524607087.db2.gz WVAFOBARHGFMOD-PNJMJVHGSA-N 0 2 461.562 5.337 50 30 JKEALN Cc1cc(NS(=O)(=O)c2ccc(NC=CC(=O)c3ccc(Cl)c(Cl)c3)cc2)nc(C)n1 ZINC000015837102 525286837 /nfs/dbraw/zinc/28/68/37/525286837.db2.gz OCZRFZYGMDWNMR-KTKRTIGZSA-N 0 2 477.373 5.010 50 30 JKEALN Cc1c(Cl)c(C)c(/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)c(O)c1Br ZINC000003083411 525743030 /nfs/dbraw/zinc/74/30/30/525743030.db2.gz XLVXFWRSTJUAAK-KIBLKLHPSA-N 0 2 487.806 7.158 50 30 JKEALN Cc1ccc(/N=C2\NC(=O)C(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)S2)cc1C ZINC000000724844 525970452 /nfs/dbraw/zinc/97/04/52/525970452.db2.gz NOXQHXDWNPSGGP-MRXNPFEDSA-N 0 2 455.889 5.224 50 30 JKEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009271954 526268910 /nfs/dbraw/zinc/26/89/10/526268910.db2.gz JEKHHZNQLAGHLZ-HXUWFJFHSA-N 0 2 473.743 5.820 50 30 JKEALN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000009763884 526271834 /nfs/dbraw/zinc/27/18/34/526271834.db2.gz LEDWWOKLVRIRSV-INIZCTEOSA-N 0 2 465.745 5.886 50 30 JKEALN Cc1csc(C(C#N)C(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccccc2)n1 ZINC000009586614 526426203 /nfs/dbraw/zinc/42/62/03/526426203.db2.gz OJIZINPFTXSCLU-HXUWFJFHSA-N 0 2 462.575 5.471 50 30 JKEALN Cc1csc([C@H](C#N)C(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccccc2)n1 ZINC000009586614 526426207 /nfs/dbraw/zinc/42/62/07/526426207.db2.gz OJIZINPFTXSCLU-HXUWFJFHSA-N 0 2 462.575 5.471 50 30 JKEALN N#CC(C#N)[C@@H](c1c(=O)n(-c2nc(-c3ccccc3)cs2)[nH]c1-c1ccccc1)c1ccccc1 ZINC000012377012 526429091 /nfs/dbraw/zinc/42/90/91/526429091.db2.gz GKTZEURUUFGISS-DQEYMECFSA-N 0 2 473.561 5.624 50 30 JKEALN O=C(CC1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1cccc(Cl)c1 ZINC000009846375 527144174 /nfs/dbraw/zinc/14/41/74/527144174.db2.gz TVDTYRBAMAXTDN-XOFWUJAUSA-N 0 2 463.990 5.543 50 30 JKEALN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1cccc(Cl)c1 ZINC000009846375 527144177 /nfs/dbraw/zinc/14/41/77/527144177.db2.gz TVDTYRBAMAXTDN-XOFWUJAUSA-N 0 2 463.990 5.543 50 30 JKEALN O=C(CC1S/C(=N\c2ccc(F)cc2)N(CCc2ccccc2F)C1=O)Nc1ccccc1F ZINC000009846495 527144221 /nfs/dbraw/zinc/14/42/21/527144221.db2.gz MYMIOJVHLBEGMJ-DCBAJMHUSA-N 0 2 483.515 5.307 50 30 JKEALN O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(CCc2ccccc2F)C1=O)Nc1ccccc1F ZINC000009846495 527144227 /nfs/dbraw/zinc/14/42/27/527144227.db2.gz MYMIOJVHLBEGMJ-DCBAJMHUSA-N 0 2 483.515 5.307 50 30 JKEALN O=C(CC1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccccc1[N+](=O)[O-] ZINC000015162716 527144439 /nfs/dbraw/zinc/14/44/39/527144439.db2.gz COXRRSPRZGFZBH-WOLPYFHWSA-N 0 2 488.569 5.188 50 30 JKEALN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccccc1[N+](=O)[O-] ZINC000015162716 527144450 /nfs/dbraw/zinc/14/44/50/527144450.db2.gz COXRRSPRZGFZBH-WOLPYFHWSA-N 0 2 488.569 5.188 50 30 JKEALN O=C(CC1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=O)Nc1ccccc1 ZINC000016114960 527184964 /nfs/dbraw/zinc/18/49/64/527184964.db2.gz SPIGPDWRRRKOKS-QZUPYORJSA-N 0 2 487.368 5.204 50 30 JKEALN O=C(C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=O)Nc1ccccc1 ZINC000016114960 527184971 /nfs/dbraw/zinc/18/49/71/527184971.db2.gz SPIGPDWRRRKOKS-QZUPYORJSA-N 0 2 487.368 5.204 50 30 JKEALN O=C(CC1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)Nc1ccccc1 ZINC000009601121 527185705 /nfs/dbraw/zinc/18/57/05/527185705.db2.gz QONRNGUUUXZMPK-PLHZELPKSA-N 0 2 483.515 5.866 50 30 JKEALN O=C(C[C@H]1S/C(=N\c2ccc(C(F)(F)F)cc2)N(Cc2ccccc2)C1=O)Nc1ccccc1 ZINC000009601121 527185710 /nfs/dbraw/zinc/18/57/10/527185710.db2.gz QONRNGUUUXZMPK-PLHZELPKSA-N 0 2 483.515 5.866 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009380437 527631031 /nfs/dbraw/zinc/63/10/31/527631031.db2.gz HYIGONJPEUWYJR-VTJDKEBTSA-N 0 2 494.425 5.796 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1F ZINC000033055310 527657815 /nfs/dbraw/zinc/65/78/15/527657815.db2.gz XTRWDAGZJMWUSW-OILJVOJPSA-N 0 2 467.418 6.027 50 30 JKEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCC(C)C)cc2C)[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000102734055 536854370 /nfs/dbraw/zinc/85/43/70/536854370.db2.gz QMXBYOCXGFAURR-IUKMQXEJSA-N 0 2 479.617 5.395 50 30 JKEALN CC(C)(C)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cnc4ccccc4n3)cc2)cc1 ZINC000000669324 553744310 /nfs/dbraw/zinc/74/43/10/553744310.db2.gz YLAVUUNGVSZQNA-UHFFFAOYSA-N 0 2 460.559 5.364 50 30 JKEALN CCOc1ccc(NS(=O)(=O)c2ccc(/N=C/c3cc(Cl)cc(Cl)c3O)cc2)cc1 ZINC000000674113 553747438 /nfs/dbraw/zinc/74/74/38/553747438.db2.gz NTEYRRIXJBGVKD-ZMOGYAJESA-N 0 2 465.358 5.649 50 30 JKEALN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(C)=O)c(OC)c2)cc1 ZINC000000681845 553754061 /nfs/dbraw/zinc/75/40/61/553754061.db2.gz YSUWCPMPMHZNAB-ACSYHNTCSA-N 0 2 484.552 5.609 50 30 JKEALN CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@H](c2ccc(OC)cc2)C3)cc1OC ZINC000000681789 553754066 /nfs/dbraw/zinc/75/40/66/553754066.db2.gz VPIVXYCDUKJDGZ-ACSYHNTCSA-N 0 2 470.569 6.082 50 30 JKEALN CC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccc(C)cc1 ZINC000000681796 553754106 /nfs/dbraw/zinc/75/41/06/553754106.db2.gz XAPORIVUGJOOOQ-KMRXNPHXSA-N 0 2 467.525 5.824 50 30 JKEALN CCC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccccc1 ZINC000000681743 553754117 /nfs/dbraw/zinc/75/41/17/553754117.db2.gz QGTUTWVBNRBCJB-WTYVLRPYSA-N 0 2 467.525 5.905 50 30 JKEALN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccccc1 ZINC000000681746 553754123 /nfs/dbraw/zinc/75/41/23/553754123.db2.gz QGTUTWVBNRBCJB-NGOKVRLYSA-N 0 2 467.525 5.905 50 30 JKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(Cl)cc4s3)[C@H]2c2ccccc2F)o1 ZINC000001136832 553915170 /nfs/dbraw/zinc/91/51/70/553915170.db2.gz JDBOMAZVKJLDCN-IBGZPJMESA-N 0 2 468.893 5.773 50 30 JKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccccc2[N+](=O)[O-])cc1 ZINC000001167974 553921514 /nfs/dbraw/zinc/92/15/14/553921514.db2.gz LWABYEOIBWDVTF-HSEDLZSMSA-N 0 2 470.481 5.176 50 30 JKEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)s1 ZINC000001464668 553976221 /nfs/dbraw/zinc/97/62/21/553976221.db2.gz VZZIUWPVTBGONS-MRXNPFEDSA-N 0 2 480.760 5.590 50 30 JKEALN Oc1c(Cl)cc(Cl)cc1/C=N/NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000001551442 553977987 /nfs/dbraw/zinc/97/79/87/553977987.db2.gz JCZKXRGAZAPQOY-KXEZBXAJSA-N 0 2 476.229 6.057 50 30 JKEALN O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2ccc(-c3nc4ccccc4s3)c(O)c2)c1O ZINC000001879896 554000113 /nfs/dbraw/zinc/00/01/13/554000113.db2.gz ZPFNGKRINIEICF-LQKURTRISA-N 0 2 481.533 6.624 50 30 JKEALN O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1)c1cccc(Cl)c1 ZINC000002062609 554018433 /nfs/dbraw/zinc/01/84/33/554018433.db2.gz XNMLGKVDXVMGAU-STBIYBPSSA-N 0 2 485.927 6.548 50 30 JKEALN O=[N+]([O-])c1ccc(O)c(C=Nc2cc(-c3ccc(Br)cc3)nn2-c2ccccc2)c1 ZINC000002186871 554083525 /nfs/dbraw/zinc/08/35/25/554083525.db2.gz MUXGAXYSBOVHIX-UHFFFAOYSA-N 0 2 463.291 5.666 50 30 JKEALN Cc1cc(C=C2C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000002298809 554138740 /nfs/dbraw/zinc/13/87/40/554138740.db2.gz FXNPKXOOUFGMNR-LPYMAVHISA-N 0 2 498.608 6.030 50 30 JKEALN Cc1ccc(N2C(=O)[C@](Nc3nc4ccccc4s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C ZINC000002360969 554165925 /nfs/dbraw/zinc/16/59/25/554165925.db2.gz NBBLODLNJVQQKK-VWLOTQADSA-N 0 2 499.558 6.316 50 30 JKEALN 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CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)S2)CC(C)(C)C1 ZINC000252635210 570089871 /nfs/dbraw/zinc/08/98/71/570089871.db2.gz WVIJYAYJLQHAHY-MRXNPFEDSA-N 0 2 486.947 6.238 50 30 JKEALN CC1=CC(=NN=C2NC(=O)[C@@H](CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)S2)CC(C)(C)C1 ZINC000252635210 570089872 /nfs/dbraw/zinc/08/98/72/570089872.db2.gz WVIJYAYJLQHAHY-MRXNPFEDSA-N 0 2 486.947 6.238 50 30 JKEALN COc1ccc(C(C)=NN=C2NC(=O)C(CC(=O)Nc3cc(Cl)ccc3Cl)S2)cc1 ZINC000252637291 570090114 /nfs/dbraw/zinc/09/01/14/570090114.db2.gz XRJYHELNWVKZME-QGZVFWFLSA-N 0 2 465.362 5.183 50 30 JKEALN COc1ccc(C(C)=NN=C2NC(=O)[C@@H](CC(=O)Nc3cc(Cl)ccc3Cl)S2)cc1 ZINC000252637291 570090116 /nfs/dbraw/zinc/09/01/16/570090116.db2.gz XRJYHELNWVKZME-QGZVFWFLSA-N 0 2 465.362 5.183 50 30 JKEALN O=[N+]([O-])c1cc(Cc2ccccc2)cc(C=Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)c1O ZINC000252638764 570090170 /nfs/dbraw/zinc/09/01/70/570090170.db2.gz YGFOLXLOQQRYCA-UHFFFAOYSA-N 0 2 483.911 7.103 50 30 JKEALN CCCCCCCCOc1ccc([C@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc1 ZINC000253406494 570097173 /nfs/dbraw/zinc/09/71/73/570097173.db2.gz IZSXGEXRQHIGRW-RUZDIDTESA-N 0 2 472.581 6.804 50 30 biogenic JKEALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000002292166 194159269 /nfs/dbraw/zinc/15/92/69/194159269.db2.gz RILWCXUGLLWATH-FYJGNVAPSA-N 0 2 484.581 5.721 50 30 JKEALN C=CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc1Cl ZINC000002819262 194166023 /nfs/dbraw/zinc/16/60/23/194166023.db2.gz KKCBAAQIOTUFPC-WUXMJOGZSA-N 0 2 486.138 6.372 50 30 JKEALN Oc1cc(/N=C/c2cc(Cl)cc(Br)c2O)ccc1-c1nc2ccccc2s1 ZINC000003050602 194218956 /nfs/dbraw/zinc/21/89/56/194218956.db2.gz BZEQDMQMFDXIIU-AUEPDCJTSA-N 0 2 459.752 6.541 50 30 JKEALN N#Cc1c2c(sc1Nc1nc3ccccc3nc1NS(=O)(=O)c1ccc(Cl)cc1)CCCC2 ZINC000003267549 194257297 /nfs/dbraw/zinc/25/72/97/194257297.db2.gz LWMZIAPEKRHCEX-UHFFFAOYSA-N 0 2 496.017 5.640 50 30 JKEALN COc1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3F)C2=O)cc1 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/nfs/dbraw/zinc/20/33/54/130203354.db2.gz RUQGEJJSAGMCOD-GROYHEBESA-N 0 2 481.580 5.111 50 30 JKEALN Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3F)cc2)c1 ZINC000102719034 130265046 /nfs/dbraw/zinc/26/50/46/130265046.db2.gz DFGYPGXXDBCCIA-UUALVTFQSA-N 0 2 497.522 5.928 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1[N+](=O)[O-] ZINC000102800699 130310084 /nfs/dbraw/zinc/31/00/84/130310084.db2.gz UQKVLNBJRDQFOY-XRNAITRYSA-N 0 2 494.425 5.796 50 30 JKEALN C=CCc1cc(C=C2C(=O)NC(=O)N(c3cccc(Cl)c3Cl)C2=O)cc(OCC)c1O ZINC000015821910 519125072 /nfs/dbraw/zinc/12/50/72/519125072.db2.gz MWTFFLAEERCKID-GXDHUFHOSA-N 0 2 461.301 5.333 50 30 JKEALN CCCCCCCCCCCCCCCCCCSCCNC(=O)c1cc([N+](=O)[O-])ccc1O ZINC000033354677 519997140 /nfs/dbraw/zinc/99/71/40/519997140.db2.gz XFJGJDLLQMPMOQ-UHFFFAOYSA-N 0 2 494.742 8.025 50 30 JKEALN CC1(C)CC2=C(C(=O)C1)[C@@](Nc1nc3ccccc3s1)(C(F)(F)F)C(=O)N2c1ccc(F)cc1 ZINC000012402215 520290103 /nfs/dbraw/zinc/29/01/03/520290103.db2.gz FLCFHMRTDIETEE-QHCPKHFHSA-N 0 2 489.494 5.838 50 30 JKEALN CCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3ccco3)[C@H]2c2ccccc2F)cc1Cl ZINC000009969592 520879539 /nfs/dbraw/zinc/87/95/39/520879539.db2.gz IYZMOXGSELFGAB-NRFANRHFSA-N 0 2 455.869 5.249 50 30 JKEALN CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C)cc2C)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000009763364 521520245 /nfs/dbraw/zinc/52/02/45/521520245.db2.gz NCVRNTYKRZMTFR-JOGXUEJDSA-N 0 2 466.390 5.296 50 30 JKEALN CCN1C(=O)[C@H](CC(=O)Nc2ccc(C)cc2C)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000009601467 521532599 /nfs/dbraw/zinc/53/25/99/521532599.db2.gz RKPICXTZSHCQBW-JOGXUEJDSA-N 0 2 466.390 5.296 50 30 JKEALN CCc1ccc2oc(-c3cc(/N=C\c4cc(Cl)cc(Br)c4O)ccc3O)nc2c1 ZINC000015134324 524060630 /nfs/dbraw/zinc/06/06/30/524060630.db2.gz FWAUCEGRTCUNIK-GATIEOLUSA-N 0 2 471.738 6.635 50 30 JKEALN Cc1ccc2oc(-c3cc(/N=C/c4cc(C)cc(I)c4O)ccc3O)nc2c1 ZINC000003193566 524085571 /nfs/dbraw/zinc/08/55/71/524085571.db2.gz BPUDRTDMCKTORJ-BHGWPJFGSA-N 0 2 484.293 5.878 50 30 JKEALN COc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCCc3ccccc3)C2=O)cc1 ZINC000009846366 524518839 /nfs/dbraw/zinc/51/88/39/524518839.db2.gz ZLLAYSQXWCXNRI-HZVWYJMBSA-N 0 2 473.598 5.288 50 30 JKEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCCc3ccccc3)C2=O)cc1 ZINC000009846366 524518848 /nfs/dbraw/zinc/51/88/48/524518848.db2.gz ZLLAYSQXWCXNRI-HZVWYJMBSA-N 0 2 473.598 5.288 50 30 JKEALN COc1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)cc1 ZINC000009846400 524519199 /nfs/dbraw/zinc/51/91/99/524519199.db2.gz JKEYGRPQJGZPLP-UOODYVSWSA-N 0 2 469.563 5.056 50 30 JKEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)cc1 ZINC000009846400 524519212 /nfs/dbraw/zinc/51/92/12/524519212.db2.gz JKEYGRPQJGZPLP-UOODYVSWSA-N 0 2 469.563 5.056 50 30 JKEALN COc1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)cc1 ZINC000009851171 524520130 /nfs/dbraw/zinc/52/01/30/524520130.db2.gz COSLZKARROZTBK-PNJMJVHGSA-N 0 2 477.561 5.037 50 30 JKEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)cc1 ZINC000009851171 524520140 /nfs/dbraw/zinc/52/01/40/524520140.db2.gz COSLZKARROZTBK-PNJMJVHGSA-N 0 2 477.561 5.037 50 30 JKEALN Cc1cccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)c1 ZINC000009850731 524606266 /nfs/dbraw/zinc/60/62/66/524606266.db2.gz WOXDWDRSBJKJKA-PNJMJVHGSA-N 0 2 461.562 5.337 50 30 JKEALN Cc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)c1 ZINC000009850731 524606273 /nfs/dbraw/zinc/60/62/73/524606273.db2.gz WOXDWDRSBJKJKA-PNJMJVHGSA-N 0 2 461.562 5.337 50 30 JKEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000009425057 525049323 /nfs/dbraw/zinc/04/93/23/525049323.db2.gz BQCWLRFOZXFAGM-GOSISDBHSA-N 0 2 463.704 5.726 50 30 JKEALN COc1cccc(-c2nc3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)ccc3o2)c1 ZINC000003066544 525728593 /nfs/dbraw/zinc/72/85/93/525728593.db2.gz JVMNJKZGMPCERE-OPEKNORGSA-N 0 2 451.866 6.138 50 30 JKEALN Cc1ccc(-c2csc(N3N=C(c4ccccc4)C(=NNc4cccc(C)c4C)C3=O)n2)cc1 ZINC000008398404 525780546 /nfs/dbraw/zinc/78/05/46/525780546.db2.gz GNALKGRJYNNDED-JVCXMKTPSA-N 0 2 465.582 5.954 50 30 JKEALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3ccc(C#N)cc3)c2oc1C(=O)N1CCCCCC1 ZINC000065010974 525942369 /nfs/dbraw/zinc/94/23/69/525942369.db2.gz NRWMFLDEJKTREP-UHFFFAOYSA-N 0 2 465.575 5.047 50 30 JKEALN Cc1c2cc(C)c(C)c(S(=O)(=O)Nc3cccc(C#N)c3)c2oc1C(=O)N1CCCCCC1 ZINC000065010984 525944516 /nfs/dbraw/zinc/94/45/16/525944516.db2.gz DLEXEFLPXVJUJR-UHFFFAOYSA-N 0 2 465.575 5.047 50 30 JKEALN Cc1cc(/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c(O)c([N+](=O)[O-])c1 ZINC000003162669 526096667 /nfs/dbraw/zinc/09/66/67/526096667.db2.gz GFXWFSSYLSOGQX-FOKLQQMPSA-N 0 2 452.264 5.930 50 30 JKEALN COc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCCc3ccccc3)C2=O)c1 ZINC000009846364 526182593 /nfs/dbraw/zinc/18/25/93/526182593.db2.gz SWLPPSIBPSLSIU-HZVWYJMBSA-N 0 2 473.598 5.288 50 30 JKEALN COc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCCc3ccccc3)C2=O)c1 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CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1C=Nc1sc2c(c1C#N)CCCC2 ZINC000100148463 569753941 /nfs/dbraw/zinc/75/39/41/569753941.db2.gz NNXFLJAJJVKRNG-ZROIWOOFSA-N 0 2 465.793 6.177 50 30 JKEALN CCOC(=O)c1sc(N=Cc2c(C)[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)c(C#N)c1C ZINC000100207800 569755375 /nfs/dbraw/zinc/75/53/75/569755375.db2.gz OBUVAUZGBYJATF-MDWZMJQESA-N 0 2 497.791 5.784 50 30 JKEALN CCOC(=O)c1sc(N=CC2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2C)c(C#N)c1C ZINC000100207800 569755377 /nfs/dbraw/zinc/75/53/77/569755377.db2.gz OBUVAUZGBYJATF-MDWZMJQESA-N 0 2 497.791 5.784 50 30 JKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000100241718 569756182 /nfs/dbraw/zinc/75/61/82/569756182.db2.gz NCPFROAQCNLQJX-OBGMXFBLSA-N 0 2 459.929 5.921 50 30 JKEALN O=C(C=CNc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc2ccccc2c1 ZINC000100430587 569760840 /nfs/dbraw/zinc/76/08/40/569760840.db2.gz OLIHAVNCGOZICM-FOCLMDBBSA-N 0 2 480.549 5.392 50 30 JKEALN Oc1c(Cl)cc(Cl)cc1/C=N/CCCCCC/N=C/c1cc(Cl)cc(Cl)c1O ZINC000100461120 569761741 /nfs/dbraw/zinc/76/17/41/569761741.db2.gz ZWHZEOCBJHTNNO-KOZSXFMUSA-N 0 2 462.204 6.810 50 30 JKEALN C=CCOc1ccc(C(c2c(C)[nH]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)cc1 ZINC000100617272 569765658 /nfs/dbraw/zinc/76/56/58/569765658.db2.gz GEJBLRAQQSRDNU-UHFFFAOYSA-N 0 2 492.579 5.831 50 30 JKEALN C=CCOc1ccccc1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000100617266 569765674 /nfs/dbraw/zinc/76/56/74/569765674.db2.gz AENGEODXJRMSNH-UHFFFAOYSA-N 0 2 492.579 5.831 50 30 JKEALN CCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2O)C1=O ZINC000100854133 569772412 /nfs/dbraw/zinc/77/24/12/569772412.db2.gz LTYDVZQCXSCIAG-HSZRJFAPSA-N 0 2 488.669 7.832 50 30 JKEALN CCCCCCCCCCCCCCCCCC[C@H]1CC(=O)N(c2ccc([N+](=O)[O-])cc2O)C1=O ZINC000100854136 569772435 /nfs/dbraw/zinc/77/24/35/569772435.db2.gz LTYDVZQCXSCIAG-QHCPKHFHSA-N 0 2 488.669 7.832 50 30 JKEALN CCCCCCCCCCCCCCCC[N@H+](CCCCS(=O)(=O)[O-])c1cccc(C)c1 ZINC000101017475 569779539 /nfs/dbraw/zinc/77/95/39/569779539.db2.gz VCSYHGZXESZFAE-UHFFFAOYSA-N 0 2 467.760 7.951 50 30 JKEALN CCCCCCCCCCCCCCCC[N@@H+](CCCCS(=O)(=O)[O-])c1cccc(C)c1 ZINC000101017475 569779540 /nfs/dbraw/zinc/77/95/40/569779540.db2.gz VCSYHGZXESZFAE-UHFFFAOYSA-N 0 2 467.760 7.951 50 30 JKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cc(-c3ccc(Br)cc3)nn2-c2ccccc2)c1 ZINC000101085679 569781927 /nfs/dbraw/zinc/78/19/27/569781927.db2.gz MUXGAXYSBOVHIX-ZVHZXABRSA-N 0 2 463.291 5.666 50 30 JKEALN C=CCOC(=O)c1sc(N=CC2C(C)=NN(c3ccccc3)C2=O)c(C(=O)OCCCC)c1C ZINC000044827063 569839363 /nfs/dbraw/zinc/83/93/63/569839363.db2.gz YGQJNDUXJIOBAF-XDJHFCHBSA-N 0 2 481.574 5.075 50 30 JKEALN CCOc1ccccc1N=C(C)C1C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000104021125 569839889 /nfs/dbraw/zinc/83/98/89/569839889.db2.gz OZJQFZVKCYRQAL-WPWMEQJKSA-N 0 2 454.555 6.394 50 30 JKEALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000105573032 569853214 /nfs/dbraw/zinc/85/32/14/569853214.db2.gz MXXIGWLIMGESTR-NRFANRHFSA-N 0 2 490.386 5.568 50 30 JKEALN COc1ccc(-c2cnc(-n3[nH]c(C)c([C@H](c4ccc(Cl)cc4)C(C#N)C#N)c3=O)s2)cc1 ZINC000109025733 569860316 /nfs/dbraw/zinc/86/03/16/569860316.db2.gz AETHWOSKYMMDJM-JOCHJYFZSA-N 0 2 475.961 5.467 50 30 JKEALN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000118936145 569864127 /nfs/dbraw/zinc/86/41/27/569864127.db2.gz COCUESNLFPKATM-OASCJIMHSA-N 0 2 454.611 5.883 50 30 JKEALN Cc1ccc(-c2csc(N3N=C(c4ccccc4)C(=NNc4cccc(C)c4C)C3=O)n2)cc1 ZINC000252460584 570081215 /nfs/dbraw/zinc/08/12/15/570081215.db2.gz GNALKGRJYNNDED-UHFFFAOYSA-N 0 2 465.582 5.954 50 30 JKEALN CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)C1=NNc1ccc(Oc2ccccc2)cc1 ZINC000252610385 570086070 /nfs/dbraw/zinc/08/60/70/570086070.db2.gz IBOPPADYZDEOFV-UHFFFAOYSA-N 0 2 487.972 6.446 50 30 JKEALN CCOC(=O)c1c(N=Cc2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)sc2c1CCCC2 ZINC000252618944 570087001 /nfs/dbraw/zinc/08/70/01/570087001.db2.gz LLCBKVMRFFPLKM-UHFFFAOYSA-N 0 2 464.543 5.759 50 30 JKEALN O=C(CC1SC(=Nc2ccccc2)N(C2CCCCC2)C1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000252621018 570087256 /nfs/dbraw/zinc/08/72/56/570087256.db2.gz MRAXVKKUEMCRBT-HXUWFJFHSA-N 0 2 476.429 6.286 50 30 JKEALN O=C(C[C@H]1SC(=Nc2ccccc2)N(C2CCCCC2)C1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000252621018 570087259 /nfs/dbraw/zinc/08/72/59/570087259.db2.gz MRAXVKKUEMCRBT-HXUWFJFHSA-N 0 2 476.429 6.286 50 30 JKEALN CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3cccc(C(F)(F)F)c3)S2)CC(C)(C)C1 ZINC000252621059 570087294 /nfs/dbraw/zinc/08/72/94/570087294.db2.gz MSBSBIQZJPVVJH-INIZCTEOSA-N 0 2 452.502 5.584 50 30 JKEALN CC1=CC(=NN=C2NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)CC(C)(C)C1 ZINC000252621059 570087295 /nfs/dbraw/zinc/08/72/95/570087295.db2.gz MSBSBIQZJPVVJH-INIZCTEOSA-N 0 2 452.502 5.584 50 30 JKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc(F)cc1 ZINC000252622050 570087568 /nfs/dbraw/zinc/08/75/68/570087568.db2.gz NNNVUAZDSDXJEY-INIZCTEOSA-N 0 2 452.433 5.025 50 30 JKEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc(F)cc1 ZINC000252622050 570087569 /nfs/dbraw/zinc/08/75/69/570087569.db2.gz NNNVUAZDSDXJEY-INIZCTEOSA-N 0 2 452.433 5.025 50 30 JKEALN Cc1ccc(N=C2S/C(=C\c3cccc([N+](=O)[O-])c3O)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000252622928 570087673 /nfs/dbraw/zinc/08/76/73/570087673.db2.gz OGCHPLJDEGKDKK-MUKKYVJUSA-N 0 2 473.554 6.343 50 30 JKEALN Oc1cc(N=Cc2cc(Cl)cc(I)c2O)ccc1-c1nc2ccccc2o1 ZINC000252633482 570089618 /nfs/dbraw/zinc/08/96/18/570089618.db2.gz WDQFAFQKPBMZSZ-UHFFFAOYSA-N 0 2 490.684 5.915 50 30 JKEALN COc1ccc(C(C)=NN=C2NC(=O)C(CC(=O)Nc3cc(Cl)ccc3Cl)S2)cc1 ZINC000252637290 570090147 /nfs/dbraw/zinc/09/01/47/570090147.db2.gz XRJYHELNWVKZME-KRWDZBQOSA-N 0 2 465.362 5.183 50 30 JKEALN COc1ccc(C(C)=NN=C2NC(=O)[C@H](CC(=O)Nc3cc(Cl)ccc3Cl)S2)cc1 ZINC000252637290 570090149 /nfs/dbraw/zinc/09/01/49/570090149.db2.gz XRJYHELNWVKZME-KRWDZBQOSA-N 0 2 465.362 5.183 50 30 JKEALN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@H]1CC[C@@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000253501632 570102499 /nfs/dbraw/zinc/10/24/99/570102499.db2.gz COCUESNLFPKATM-SKIBBPJXSA-N 0 2 454.611 5.883 50 30 JKEALN C#CCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCc4ccc(C)cc4)cc3)C2=O)cc1OC ZINC000002982970 194194680 /nfs/dbraw/zinc/19/46/80/194194680.db2.gz FLMPVOVFPBSXKG-LFVJCYFKSA-N 0 2 496.519 5.101 50 30 JKEALN CCOC(=O)c1cnc(SCc2ccccc2)nc1C(C#N)c1nc(-c2ccc(C)cc2)cs1 ZINC000003189989 194236611 /nfs/dbraw/zinc/23/66/11/194236611.db2.gz VXZIKLZSYIXWJD-FQEVSTJZSA-N 0 2 486.622 6.033 50 30 JKEALN CCOC(=O)c1cnc(SCc2ccccc2)nc1[C@H](C#N)c1nc(-c2ccc(C)cc2)cs1 ZINC000003189989 194236616 /nfs/dbraw/zinc/23/66/16/194236616.db2.gz VXZIKLZSYIXWJD-FQEVSTJZSA-N 0 2 486.622 6.033 50 30 JKEALN O=C(Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Oc2ccccc2)cc1 ZINC000003256476 194253400 /nfs/dbraw/zinc/25/34/00/194253400.db2.gz HKYCJZNYVDZVHI-UHFFFAOYSA-N 0 2 496.548 5.859 50 30 JKEALN N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2cc(C(F)(F)F)ccc2Cl)c1=O ZINC000003283161 194262992 /nfs/dbraw/zinc/26/29/92/194262992.db2.gz QAWDRFOAROBIEF-UHFFFAOYSA-N 0 2 497.654 5.080 50 30 JKEALN COc1ccccc1NC(=O)CSc1nc2ccc(/N=C/c3cc([N+](=O)[O-])ccc3O)cc2s1 ZINC000003667008 194357242 /nfs/dbraw/zinc/35/72/42/194357242.db2.gz GEQMSRUPDFAQBP-WYMPLXKRSA-N 0 2 494.554 5.400 50 30 JKEALN CC1=NN(c2ccccc2)C(=O)C1C=Nc1sc2c(c1C(=O)Nc1ccccc1)CCCC2 ZINC000102455117 130133326 /nfs/dbraw/zinc/13/33/26/130133326.db2.gz RTSHMOLDVJUKNJ-JVWAILMASA-N 0 2 456.571 5.830 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102542267 130198052 /nfs/dbraw/zinc/19/80/52/130198052.db2.gz VCYOSUKANVUELY-RIGPGGCQSA-N 0 2 494.425 5.796 50 30 JKEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102548133 130202012 /nfs/dbraw/zinc/20/20/12/130202012.db2.gz WJKOFGVMZDRSOV-WOOAAIBNSA-N 0 2 462.716 5.862 50 30 JKEALN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102797341 130306100 /nfs/dbraw/zinc/30/61/00/130306100.db2.gz CUUGWRAFRMGRDD-SELCWUDQSA-N 0 2 490.368 5.178 50 30 JKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc(Cl)cc1 ZINC000102927134 130399631 /nfs/dbraw/zinc/39/96/31/130399631.db2.gz GPLXKPNAEDEJDU-GHNGSUTGSA-N 0 2 454.866 5.308 50 30 JKEALN C=CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OCC ZINC000002968680 519003515 /nfs/dbraw/zinc/00/35/15/519003515.db2.gz PEYUGXCEDLDCOL-GXDHUFHOSA-N 0 2 461.301 5.464 50 30 JKEALN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc(OCC)c1O ZINC000015822069 519124174 /nfs/dbraw/zinc/12/41/74/519124174.db2.gz KNUSMYZJNDLIJU-OQLLNIDSSA-N 0 2 461.301 5.333 50 30 JKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(Cl)c3)N(C)C2=O)cc1 ZINC000009850631 520106320 /nfs/dbraw/zinc/10/63/20/520106320.db2.gz YOGAYSLANJAPNX-AQTDBHCXSA-N 0 2 474.026 5.889 50 30 JKEALN CCCCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(Cl)c3)N(C)C2=O)cc1 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C#Cc1cccc(N=C2SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2scnc2C)c1 ZINC000252505374 570082409 /nfs/dbraw/zinc/08/24/09/570082409.db2.gz LZNUJKGLURKJGA-FQEVSTJZSA-N 0 2 495.029 5.247 50 30 JKEALN C#Cc1cccc(N=C2S[C@@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2scnc2C)c1 ZINC000252505374 570082416 /nfs/dbraw/zinc/08/24/16/570082416.db2.gz LZNUJKGLURKJGA-FQEVSTJZSA-N 0 2 495.029 5.247 50 30 JKEALN CCOc1ccc(-c2nc3cc(N=Cc4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)ccc3o2)cc1 ZINC000252600417 570084914 /nfs/dbraw/zinc/08/49/14/570084914.db2.gz DQYRWHYUTUVVEF-UHFFFAOYSA-N 0 2 465.893 6.528 50 30 JKEALN CCCN1C(=O)/C(=C\c2cc(Cl)c(O)c(Cl)c2)SC1=Nc1ccc(OCC)cc1 ZINC000252603682 570085320 /nfs/dbraw/zinc/08/53/20/570085320.db2.gz FSXYPVNUOJXXSE-WEHZRUJJSA-N 0 2 451.375 6.112 50 30 JKEALN Cc1c(Cl)cccc1N=C1SC(CC(=O)Nc2ccccc2Br)C(=O)N1C ZINC000252611012 570086114 /nfs/dbraw/zinc/08/61/14/570086114.db2.gz IFXJFOLVEWXGQN-INIZCTEOSA-N 0 2 466.788 5.001 50 30 JKEALN Cc1c(Cl)cccc1N=C1S[C@@H](CC(=O)Nc2ccccc2Br)C(=O)N1C ZINC000252611012 570086115 /nfs/dbraw/zinc/08/61/15/570086115.db2.gz IFXJFOLVEWXGQN-INIZCTEOSA-N 0 2 466.788 5.001 50 30 JKEALN CCC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1)c1ccccc1 ZINC000252618409 570086829 /nfs/dbraw/zinc/08/68/29/570086829.db2.gz LFYHUBGFGGANAN-QGZVFWFLSA-N 0 2 459.369 5.020 50 30 JKEALN CCC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1)c1ccccc1 ZINC000252618409 570086831 /nfs/dbraw/zinc/08/68/31/570086831.db2.gz LFYHUBGFGGANAN-QGZVFWFLSA-N 0 2 459.369 5.020 50 30 JKEALN CCCCCCCCOc1ccc([C@@H]2CC(=O)Oc3ccc(C(=O)c4ccccc4)c(O)c32)cc1 ZINC000253406498 570097270 /nfs/dbraw/zinc/09/72/70/570097270.db2.gz IZSXGEXRQHIGRW-VWLOTQADSA-N 0 2 472.581 6.804 50 30 biogenic JKEALN CC(C)(C)c1ccc(CSc2nc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3s2)cc1 ZINC000003094837 194225015 /nfs/dbraw/zinc/22/50/15/194225015.db2.gz GBKLDZCFTXKQES-VULFUBBASA-N 0 2 477.611 7.251 50 30 JKEALN Cc1c(Cl)c(C)c(/C=N/c2ccc(O)c(-c3nc4ccccc4s3)c2)c(O)c1Br ZINC000003114325 194227525 /nfs/dbraw/zinc/22/75/25/194227525.db2.gz MECGZVDTGXMGDX-KIBLKLHPSA-N 0 2 487.806 7.158 50 30 JKEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2oc(-c3cccc4ccccc43)nc2c1 ZINC000003114259 194227576 /nfs/dbraw/zinc/22/75/76/194227576.db2.gz QZLUCWNZXPRYTA-XODNFHPESA-N 0 2 471.900 7.283 50 30 JKEALN CCc1cc(C(=O)OC)c(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(c3ccccc3)C2=O)s1 ZINC000012636092 195067745 /nfs/dbraw/zinc/06/77/45/195067745.db2.gz FLYKHZWACCCHKH-QTJUSOIVSA-N 0 2 493.610 5.262 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102650262 130231517 /nfs/dbraw/zinc/23/15/17/130231517.db2.gz VCYOSUKANVUELY-BDHQTMCFSA-N 0 2 494.425 5.796 50 30 JKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc(Cl)cc1 ZINC000102927139 130399552 /nfs/dbraw/zinc/39/95/52/130399552.db2.gz GPLXKPNAEDEJDU-SELCWUDQSA-N 0 2 454.866 5.308 50 30 JKEALN CCCCCCCCn1c[nH+]c2c1cc(C)c(C)c2[N-]S(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000003133389 520051156 /nfs/dbraw/zinc/05/11/56/520051156.db2.gz GMNZZZPEUZUHLX-UHFFFAOYSA-N 0 2 469.695 7.112 50 30 JKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1 ZINC000009846349 520104735 /nfs/dbraw/zinc/10/47/35/520104735.db2.gz RJFYYKPKGWJBOU-WNMDNWPKSA-N 0 2 483.634 5.635 50 30 JKEALN CCCCCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1 ZINC000009846349 520104753 /nfs/dbraw/zinc/10/47/53/520104753.db2.gz RJFYYKPKGWJBOU-WNMDNWPKSA-N 0 2 483.634 5.635 50 30 JKEALN CC1(C)CC(=O)C2=C(C1)c1c(ccc3ccccc31)N[C@H]2c1cc(Br)cc([N+](=O)[O-])c1O ZINC000036024614 520270806 /nfs/dbraw/zinc/27/08/06/520270806.db2.gz FMZMLWHVRKHFEL-QHCPKHFHSA-N 0 2 493.357 6.526 50 30 JKEALN CC1(C)CC2=C(C(=O)C1)[C@](Nc1nc3ccccc3s1)(C(F)(F)F)C(=O)N2Cc1cccnc1 ZINC000009282040 520291048 /nfs/dbraw/zinc/29/10/48/520291048.db2.gz OSMFHVVDYDTGKM-HSZRJFAPSA-N 0 2 486.519 5.090 50 30 JKEALN CCOc1cc(Br)cc(/C=N/c2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)c1O ZINC000004150564 520652028 /nfs/dbraw/zinc/65/20/28/520652028.db2.gz BXVJDXJUADDBTM-RPPGKUMJSA-N 0 2 481.346 6.435 50 30 JKEALN CC1=C/C(=N\N=C2/NC(=O)C(CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)S2)CC(C)(C)C1 ZINC000009850358 520850073 /nfs/dbraw/zinc/85/00/73/520850073.db2.gz RTZWHJATLOAMKE-UVHCEKQDSA-N 0 2 486.947 5.397 50 30 JKEALN CC1=C/C(=N\N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)cc3C(F)(F)F)S2)CC(C)(C)C1 ZINC000009850358 520850079 /nfs/dbraw/zinc/85/00/79/520850079.db2.gz RTZWHJATLOAMKE-UVHCEKQDSA-N 0 2 486.947 5.397 50 30 JKEALN CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)C1=NNc1ccc(C)cc1 ZINC000012275735 520896439 /nfs/dbraw/zinc/89/64/39/520896439.db2.gz PECWBKLVVBDFDY-HKOYGPOVSA-N 0 2 454.353 5.072 50 30 JKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1 ZINC000009601446 521072071 /nfs/dbraw/zinc/07/20/71/521072071.db2.gz NEKKYLAULPIWEF-HZVWYJMBSA-N 0 2 473.598 5.288 50 30 JKEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)cc1 ZINC000009601446 521072076 /nfs/dbraw/zinc/07/20/76/521072076.db2.gz NEKKYLAULPIWEF-HZVWYJMBSA-N 0 2 473.598 5.288 50 30 JKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(Cc3cccs3)C2=O)c1 ZINC000009850429 521388594 /nfs/dbraw/zinc/38/85/94/521388594.db2.gz AVJUCHLVVJWBCF-MCMRFMRISA-N 0 2 495.626 5.316 50 30 JKEALN CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3cccs3)C2=O)c1 ZINC000009850429 521388607 /nfs/dbraw/zinc/38/86/07/521388607.db2.gz AVJUCHLVVJWBCF-MCMRFMRISA-N 0 2 495.626 5.316 50 30 JKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)c1 ZINC000009850774 521389301 /nfs/dbraw/zinc/38/93/01/521389301.db2.gz JZUGBIIGQBTOHR-LQUAGZSJSA-N 0 2 483.590 5.446 50 30 JKEALN CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)c1 ZINC000009850774 521389313 /nfs/dbraw/zinc/38/93/13/521389313.db2.gz JZUGBIIGQBTOHR-LQUAGZSJSA-N 0 2 483.590 5.446 50 30 JKEALN CCOc1cccc(NC(=O)[C@H]2CC(=O)N(CC)/C(=N/c3cc(Cl)c(O)c(Cl)c3)S2)c1 ZINC000012469360 521393656 /nfs/dbraw/zinc/39/36/56/521393656.db2.gz XXEORMRZOBXECZ-PVCXERSVSA-N 0 2 482.389 5.078 50 30 JKEALN COc1ccc(C(C)=NN=C2NC(=O)C(CC(=O)Nc3cccc(Cl)c3Cl)S2)cc1 ZINC000008385354 523360576 /nfs/dbraw/zinc/36/05/76/523360576.db2.gz QDOUUEQOADNBAG-HDDDNDSPSA-N 0 2 465.362 5.183 50 30 JKEALN COc1ccc(C(C)=NN=C2NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3Cl)S2)cc1 ZINC000008385354 523360587 /nfs/dbraw/zinc/36/05/87/523360587.db2.gz QDOUUEQOADNBAG-HDDDNDSPSA-N 0 2 465.362 5.183 50 30 JKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccccc2)cc1 ZINC000009850251 523472616 /nfs/dbraw/zinc/47/26/16/523472616.db2.gz ZMGSDDDBQYKQKJ-AOKXBXCXSA-N 0 2 479.989 5.509 50 30 JKEALN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2ccccc2)cc1 ZINC000009850251 523472627 /nfs/dbraw/zinc/47/26/27/523472627.db2.gz ZMGSDDDBQYKQKJ-AOKXBXCXSA-N 0 2 479.989 5.509 50 30 JKEALN Cc1ccc2oc(-c3cccc(/N=C/c4cc(Br)c(O)c(Br)c4)c3)nc2c1 ZINC000003099180 524086390 /nfs/dbraw/zinc/08/63/90/524086390.db2.gz WHGWFGYDADSVMS-BHGWPJFGSA-N 0 2 486.163 6.784 50 30 JKEALN Cc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)c1 ZINC000009846485 524605886 /nfs/dbraw/zinc/60/58/86/524605886.db2.gz WVAFOBARHGFMOD-SBGXGKRISA-N 0 2 461.562 5.337 50 30 JKEALN Cc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)c1 ZINC000009846485 524605907 /nfs/dbraw/zinc/60/59/07/524605907.db2.gz WVAFOBARHGFMOD-SBGXGKRISA-N 0 2 461.562 5.337 50 30 JKEALN Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@@H]3c3ccco3)s2)cc1 ZINC000009412188 524649167 /nfs/dbraw/zinc/64/91/67/524649167.db2.gz NWEOFUIDTUVTRC-SFHVURJKSA-N 0 2 479.539 5.108 50 30 JKEALN C[C@@H]1CCc2c(C#N)c(/N=C/c3cc(Br)cc(Br)c3O)sc2C1 ZINC000012417836 524719493 /nfs/dbraw/zinc/71/94/93/524719493.db2.gz BVDSWUURBXTKSL-KPCMJMSPSA-N 0 2 454.187 5.726 50 30 JKEALN Cc1ccc(NC(=O)CC2S/C(=N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)NC2=O)cc1 ZINC000016115186 525088507 /nfs/dbraw/zinc/08/85/07/525088507.db2.gz VQLXKPDHDKPGBC-MMOHFDRGSA-N 0 2 494.661 5.246 50 30 JKEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)NC2=O)cc1 ZINC000016115186 525088516 /nfs/dbraw/zinc/08/85/16/525088516.db2.gz VQLXKPDHDKPGBC-MMOHFDRGSA-N 0 2 494.661 5.246 50 30 JKEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1OC ZINC000009015434 525382017 /nfs/dbraw/zinc/38/20/17/525382017.db2.gz GMIGTVLVWSCDQC-FIUWIIBXSA-N 0 2 455.510 5.195 50 30 biogenic JKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)[C@@H]2c2ccco2)o1 ZINC000009460852 526030325 /nfs/dbraw/zinc/03/03/25/526030325.db2.gz MZWYKYZAUVSLHV-LJQANCHMSA-N 0 2 493.566 5.416 50 30 JKEALN COc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)c1 ZINC000009846448 526182246 /nfs/dbraw/zinc/18/22/46/526182246.db2.gz BDFXTBSNAVUPBZ-PNJMJVHGSA-N 0 2 477.561 5.037 50 30 JKEALN COc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)c1 ZINC000009846448 526182253 /nfs/dbraw/zinc/18/22/53/526182253.db2.gz BDFXTBSNAVUPBZ-PNJMJVHGSA-N 0 2 477.561 5.037 50 30 JKEALN Cc1ccc2nc(-c3cc(/N=C/c4cc(Br)cc(Cl)c4O)ccc3O)oc2c1 ZINC000003025402 526239985 /nfs/dbraw/zinc/23/99/85/526239985.db2.gz CCXXKNWALSLVNK-YSURURNPSA-N 0 2 457.711 6.381 50 30 JKEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000009271955 526269414 /nfs/dbraw/zinc/26/94/14/526269414.db2.gz JEKHHZNQLAGHLZ-FQEVSTJZSA-N 0 2 473.743 5.820 50 30 JKEALN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccc(/N=C/c2cc(Cl)cc(Cl)c2O)cc1 ZINC000003162054 526323814 /nfs/dbraw/zinc/32/38/14/526323814.db2.gz BMTSCNZGECYDAW-ZZULHHKVSA-N 0 2 454.140 7.213 50 30 JKEALN Cc1csc(C(C#N)C(=O)CSc2nnc(SCc3c(Cl)cccc3Cl)s2)n1 ZINC000009222595 526402797 /nfs/dbraw/zinc/40/27/97/526402797.db2.gz HWGORVLDKRLGOT-JTQLQIEISA-N 0 2 487.484 5.871 50 30 JKEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(SCc3c(Cl)cccc3Cl)s2)n1 ZINC000009222595 526402811 /nfs/dbraw/zinc/40/28/11/526402811.db2.gz HWGORVLDKRLGOT-JTQLQIEISA-N 0 2 487.484 5.871 50 30 JKEALN Cc1csc(C(C#N)C(=O)CSc2ncc(-c3ccccc3)n2-c2ccccc2Cl)n1 ZINC000009349869 526426306 /nfs/dbraw/zinc/42/63/06/526426306.db2.gz ONUVBXDPTYAOGZ-QGZVFWFLSA-N 0 2 465.003 5.926 50 30 JKEALN Cc1csc([C@H](C#N)C(=O)CSc2ncc(-c3ccccc3)n2-c2ccccc2Cl)n1 ZINC000009349869 526426310 /nfs/dbraw/zinc/42/63/10/526426310.db2.gz ONUVBXDPTYAOGZ-QGZVFWFLSA-N 0 2 465.003 5.926 50 30 JKEALN Cc1csc(C(C#N)C(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)n1 ZINC000009466505 526426573 /nfs/dbraw/zinc/42/65/73/526426573.db2.gz SXETXQREBPDHCN-QGZVFWFLSA-N 0 2 486.544 5.837 50 30 JKEALN Cc1csc([C@H](C#N)C(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)n1 ZINC000009466505 526426580 /nfs/dbraw/zinc/42/65/80/526426580.db2.gz SXETXQREBPDHCN-QGZVFWFLSA-N 0 2 486.544 5.837 50 30 JKEALN N#CC(C(=O)CN1CCN(c2cccc(Cl)c2)CC1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000034886323 526504217 /nfs/dbraw/zinc/50/42/17/526504217.db2.gz BIUCMWXFIDUIOQ-ZCUVORPTSA-N 0 2 495.092 5.263 50 30 JKEALN N#C[C@H](C(=O)CN1CCN(c2cccc(Cl)c2)CC1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000034886323 526504224 /nfs/dbraw/zinc/50/42/24/526504224.db2.gz BIUCMWXFIDUIOQ-ZCUVORPTSA-N 0 2 495.092 5.263 50 30 JKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@@H]1c1cccs1 ZINC000016742348 526824152 /nfs/dbraw/zinc/82/41/52/526824152.db2.gz FKKFHDSMPVDZHP-QGZVFWFLSA-N 0 2 499.570 5.407 50 30 JKEALN O=C1/C(=C/c2ccc(OCc3ccccc3)cc2)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000016673088 526942009 /nfs/dbraw/zinc/94/20/09/526942009.db2.gz WFXRNAXCCFRNKJ-AKZVPZLLSA-N 0 2 491.550 5.115 50 30 JKEALN O=C(CC1S/C(=N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)NC1=O)Nc1ccc(Cl)cc1 ZINC000033378559 527142212 /nfs/dbraw/zinc/14/22/12/527142212.db2.gz XCPBVLAOWGYGQR-BPDXMKQKSA-N 0 2 487.368 5.204 50 30 JKEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)cc3)o2)NC1=O)Nc1ccc(Cl)cc1 ZINC000033378559 527142216 /nfs/dbraw/zinc/14/22/16/527142216.db2.gz XCPBVLAOWGYGQR-BPDXMKQKSA-N 0 2 487.368 5.204 50 30 JKEALN O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)Nc1cccc(Cl)c1 ZINC000009846467 527143465 /nfs/dbraw/zinc/14/34/65/527143465.db2.gz APKKHGWDQPTWRU-QTEAAIINSA-N 0 2 484.408 6.154 50 30 JKEALN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)Nc1cccc(Cl)c1 ZINC000009846467 527143471 /nfs/dbraw/zinc/14/34/71/527143471.db2.gz APKKHGWDQPTWRU-QTEAAIINSA-N 0 2 484.408 6.154 50 30 JKEALN O=C(CC1S/C(=N\Cc2ccc(F)cc2)N(Cc2ccc(F)cc2)C1=O)Nc1ccc(F)cc1 ZINC000009850640 527144460 /nfs/dbraw/zinc/14/44/60/527144460.db2.gz JAPPWHFKQITGLE-DCBAJMHUSA-N 0 2 483.515 5.133 50 30 JKEALN O=C(C[C@@H]1S/C(=N\Cc2ccc(F)cc2)N(Cc2ccc(F)cc2)C1=O)Nc1ccc(F)cc1 ZINC000009850640 527144466 /nfs/dbraw/zinc/14/44/66/527144466.db2.gz JAPPWHFKQITGLE-DCBAJMHUSA-N 0 2 483.515 5.133 50 30 JKEALN O=C(CC1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(C2CCCCC2)cc1 ZINC000008648211 527144712 /nfs/dbraw/zinc/14/47/12/527144712.db2.gz AABZLTOYVLKRFW-SANMLTNESA-N 0 2 489.685 7.030 50 30 JKEALN O=C(C[C@@H]1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(C2CCCCC2)cc1 ZINC000008648211 527144719 /nfs/dbraw/zinc/14/47/19/527144719.db2.gz AABZLTOYVLKRFW-SANMLTNESA-N 0 2 489.685 7.030 50 30 JKEALN O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)Nc1ccc(F)cc1 ZINC000009849840 527144753 /nfs/dbraw/zinc/14/47/53/527144753.db2.gz PDZRPHXMWVAHQW-QTEAAIINSA-N 0 2 467.953 5.640 50 30 JKEALN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)Nc1ccc(F)cc1 ZINC000009849840 527144760 /nfs/dbraw/zinc/14/47/60/527144760.db2.gz PDZRPHXMWVAHQW-QTEAAIINSA-N 0 2 467.953 5.640 50 30 JKEALN O=C(CC1S/C(=N/c2ccccc2Cl)NC1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000012368513 527184143 /nfs/dbraw/zinc/18/41/43/527184143.db2.gz RCOCCROFWXXLEG-CQSZACIVSA-N 0 2 495.832 5.626 50 30 JKEALN O=C(C[C@H]1S/C(=N/c2ccccc2Cl)NC1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000012368513 527184147 /nfs/dbraw/zinc/18/41/47/527184147.db2.gz RCOCCROFWXXLEG-CQSZACIVSA-N 0 2 495.832 5.626 50 30 JKEALN O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)Nc1ccc(F)cc1 ZINC000009849841 527185815 /nfs/dbraw/zinc/18/58/15/527185815.db2.gz PDZRPHXMWVAHQW-OKPNVDCHSA-N 0 2 467.953 5.640 50 30 JKEALN O=C(C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)Nc1ccc(F)cc1 ZINC000009849841 527185822 /nfs/dbraw/zinc/18/58/22/527185822.db2.gz PDZRPHXMWVAHQW-OKPNVDCHSA-N 0 2 467.953 5.640 50 30 JKEALN O=C(C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)NCCc1ccccc1 ZINC000009846359 527186579 /nfs/dbraw/zinc/18/65/79/527186579.db2.gz HTFPCHFZPZIMEI-SBGXGKRISA-N 0 2 478.017 5.221 50 30 JKEALN O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)NCCc1ccccc1 ZINC000009846359 527186587 /nfs/dbraw/zinc/18/65/87/527186587.db2.gz HTFPCHFZPZIMEI-SBGXGKRISA-N 0 2 478.017 5.221 50 30 JKEALN Cc1nn(-c2ccccc2)c2sc(C(=O)[C@@H](C#N)c3nc4ccccc4n3Cc3ccccc3)cc12 ZINC000012523741 527557931 /nfs/dbraw/zinc/55/79/31/527557931.db2.gz TWHWQXDKECKOEE-HSZRJFAPSA-N 0 2 487.588 6.284 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc(F)cc1 ZINC000009461027 527630649 /nfs/dbraw/zinc/63/06/49/527630649.db2.gz CHRGKAPEURNTEW-PZVJUEDKSA-N 0 2 467.418 6.027 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1F ZINC000009357923 527631390 /nfs/dbraw/zinc/63/13/90/527631390.db2.gz XTRWDAGZJMWUSW-YAOQVBECSA-N 0 2 467.418 6.027 50 30 JKEALN 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Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1[C@H](c1ccc(Cl)cc1)C(C#N)C#N ZINC000100006206 569751307 /nfs/dbraw/zinc/75/13/07/569751307.db2.gz IEXJNNDNKAKNEW-LEWJYISDSA-N 0 2 480.380 5.903 50 30 JKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccccc2Nc2cc(Cl)c([N+](=O)[O-])cc2[N+](=O)[O-])c1 ZINC000100050631 569751931 /nfs/dbraw/zinc/75/19/31/569751931.db2.gz IWLLKVZCYUDLOW-UFFVCSGVSA-N 0 2 457.786 5.264 50 30 JKEALN C=CCN1C(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)S/C1=N/c1ccccc1 ZINC000100074389 569752434 /nfs/dbraw/zinc/75/24/34/569752434.db2.gz SRRNGDRADCFZFQ-BMIYWVGJSA-N 0 2 494.208 5.707 50 30 JKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(Br)cc2)c1 ZINC000100145061 569753768 /nfs/dbraw/zinc/75/37/68/569753768.db2.gz GWLNMGBVWRVEBF-USXRGHEGSA-N 0 2 474.354 5.940 50 30 JKEALN O=C(C[C@@H]1S/C(=N\c2nccs2)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 ZINC000100881415 569774113 /nfs/dbraw/zinc/77/41/13/569774113.db2.gz REXIYBZKTCPYOE-GFDWPABASA-N 0 2 487.404 5.071 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1F ZINC000102438136 569813093 /nfs/dbraw/zinc/81/30/93/569813093.db2.gz SWETWLIZSGTZEL-DLURUVICSA-N 0 2 467.418 6.027 50 30 JKEALN CCN(c1ccccc1)S(=O)(=O)c1ccc(C(=O)C(C#N)c2nc3ccccc3s2)cc1 ZINC000040162320 569822947 /nfs/dbraw/zinc/82/29/47/569822947.db2.gz RVQXDQHOIZEEKF-FQEVSTJZSA-N 0 2 461.568 5.002 50 30 JKEALN CCCCCCCCCCCCCCCCCCNC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000102866536 569825871 /nfs/dbraw/zinc/82/58/71/569825871.db2.gz ILMCAYTYQLWPHU-SHHOIMCASA-N 0 2 497.724 7.313 50 30 JKEALN CCCCCCCCCCOc1ccc(C(O)=CC(=O)C2CCC(CCCCCC)CC2)cc1 ZINC000103007359 569831488 /nfs/dbraw/zinc/83/14/88/569831488.db2.gz NKDRYZFZNAKBPJ-UHFFFAOYSA-N 0 2 470.738 9.125 50 30 JKEALN CC/N=C1\SC(CC(=O)Nc2ccc(Br)cc2)C(=O)N1C1CCCCCCC1 ZINC000103887134 569838819 /nfs/dbraw/zinc/83/88/19/569838819.db2.gz DQKGHDSKOFWGNM-NKWDDMGQSA-N 0 2 466.445 5.211 50 30 JKEALN CC/N=C1\S[C@@H](CC(=O)Nc2ccc(Br)cc2)C(=O)N1C1CCCCCCC1 ZINC000103887134 569838820 /nfs/dbraw/zinc/83/88/20/569838820.db2.gz DQKGHDSKOFWGNM-NKWDDMGQSA-N 0 2 466.445 5.211 50 30 JKEALN CC/N=C1\SC(CC(=O)Nc2ccc(Br)cc2)C(=O)N1C1CCCCCCC1 ZINC000103887138 569838829 /nfs/dbraw/zinc/83/88/29/569838829.db2.gz DQKGHDSKOFWGNM-GLEDVZQVSA-N 0 2 466.445 5.211 50 30 JKEALN CC/N=C1\S[C@H](CC(=O)Nc2ccc(Br)cc2)C(=O)N1C1CCCCCCC1 ZINC000103887138 569838830 /nfs/dbraw/zinc/83/88/30/569838830.db2.gz DQKGHDSKOFWGNM-GLEDVZQVSA-N 0 2 466.445 5.211 50 30 JKEALN CCCC/N=C1\SC(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(=O)N1CCCC ZINC000103886647 569838844 /nfs/dbraw/zinc/83/88/44/569838844.db2.gz VZICSZFKLKPOCG-PHFYZZCHSA-N 0 2 463.953 5.588 50 30 JKEALN CCCC/N=C1\S[C@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(=O)N1CCCC ZINC000103886647 569838845 /nfs/dbraw/zinc/83/88/45/569838845.db2.gz VZICSZFKLKPOCG-PHFYZZCHSA-N 0 2 463.953 5.588 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccccc1F ZINC000104149630 569842061 /nfs/dbraw/zinc/84/20/61/569842061.db2.gz SWETWLIZSGTZEL-XRNAITRYSA-N 0 2 467.418 6.027 50 30 JKEALN C[C@@H]1CCc2c(C#N)c(N=Cc3cc(Br)cc(Br)c3O)sc2C1 ZINC000245228671 570055854 /nfs/dbraw/zinc/05/58/54/570055854.db2.gz BVDSWUURBXTKSL-SECBINFHSA-N 0 2 454.187 5.726 50 30 JKEALN O=C(CC1SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000252467326 570081459 /nfs/dbraw/zinc/08/14/59/570081459.db2.gz CVROYBWFDFRILS-NRFANRHFSA-N 0 2 494.960 5.409 50 30 JKEALN O=C(C[C@@H]1SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000252467326 570081461 /nfs/dbraw/zinc/08/14/61/570081461.db2.gz CVROYBWFDFRILS-NRFANRHFSA-N 0 2 494.960 5.409 50 30 JKEALN Oc1c(Br)cc(CN=Nc2ncc(C(F)(F)F)cc2Cl)cc1Br ZINC000252513347 570082630 /nfs/dbraw/zinc/08/26/30/570082630.db2.gz YQOZCZBMIMGXNP-UHFFFAOYSA-N 0 2 473.474 5.430 50 30 JKEALN CCCN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)SC1=Nc1ccc(OCC)cc1 ZINC000252603684 570085396 /nfs/dbraw/zinc/08/53/96/570085396.db2.gz FSXYPVNUOJXXSE-YIFJCWOOSA-N 0 2 451.375 6.112 50 30 JKEALN CC(C)N1C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)SC1=Nc1ccccc1 ZINC000252606534 570085637 /nfs/dbraw/zinc/08/56/37/570085637.db2.gz GTDQASNLWZTGIS-FIMHLPJISA-N 0 2 496.224 5.930 50 30 JKEALN CCC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1)c1ccccc1 ZINC000252618408 570086839 /nfs/dbraw/zinc/08/68/39/570086839.db2.gz LFYHUBGFGGANAN-KRWDZBQOSA-N 0 2 459.369 5.020 50 30 JKEALN CCC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1)c1ccccc1 ZINC000252618408 570086841 /nfs/dbraw/zinc/08/68/41/570086841.db2.gz LFYHUBGFGGANAN-KRWDZBQOSA-N 0 2 459.369 5.020 50 30 JKEALN Cc1ccc(N=C2S/C(=C/c3cccc([N+](=O)[O-])c3O)C(=O)N2c2ccc(C)c(C)c2)cc1C ZINC000252622927 570087710 /nfs/dbraw/zinc/08/77/10/570087710.db2.gz OGCHPLJDEGKDKK-LXZURQSLSA-N 0 2 473.554 6.343 50 30 JKEALN CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)S2)CC(C)(C)C1 ZINC000252635209 570089881 /nfs/dbraw/zinc/08/98/81/570089881.db2.gz WVIJYAYJLQHAHY-INIZCTEOSA-N 0 2 486.947 6.238 50 30 JKEALN CC1=CC(=NN=C2NC(=O)[C@H](CC(=O)Nc3cc(C(F)(F)F)ccc3Cl)S2)CC(C)(C)C1 ZINC000252635209 570089883 /nfs/dbraw/zinc/08/98/83/570089883.db2.gz WVIJYAYJLQHAHY-INIZCTEOSA-N 0 2 486.947 6.238 50 30 JKEALN Oc1c(Br)cc(C=Nc2ccc3oc(-c4ccccc4)nc3c2)c(O)c1Br ZINC000252636759 570090050 /nfs/dbraw/zinc/09/00/50/570090050.db2.gz XMJZFDQNXVCXMP-UHFFFAOYSA-N 0 2 488.135 6.182 50 30 JKEALN Cc1c(Cl)c(C)c(/C=N/c2ccc(O)c(-c3nc4ccccc4o3)c2)c(O)c1Br ZINC000003114155 194227468 /nfs/dbraw/zinc/22/74/68/194227468.db2.gz LJUWONOAQHFOEJ-KIBLKLHPSA-N 0 2 471.738 6.689 50 30 JKEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1 ZINC000003114229 194227554 /nfs/dbraw/zinc/22/75/54/194227554.db2.gz ZGXWYMSWIMPHBE-JQAMDZJQSA-N 0 2 490.730 7.436 50 30 JKEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2oc(-c3cccc(Cl)c3)nc2c1 ZINC000003114637 194227591 /nfs/dbraw/zinc/22/75/91/194227591.db2.gz AHATXHWTXXAYJG-KIBLKLHPSA-N 0 2 456.285 6.783 50 30 JKEALN Cc1cccc2oc(-c3cc(/N=C/c4cc(Cl)cc(Br)c4O)ccc3O)nc21 ZINC000003114186 194227628 /nfs/dbraw/zinc/22/76/28/194227628.db2.gz NFZRXPSUDWAHCS-YSURURNPSA-N 0 2 457.711 6.381 50 30 JKEALN O=c1c(C=NC(c2ccccc2)c2ccccc2)c(-c2ccccc2)[nH]n1-c1ccc([N+](=O)[O-])cc1 ZINC000102436413 130131499 /nfs/dbraw/zinc/13/14/99/130131499.db2.gz JFIQUCZSERQJGG-TWKHWXDSSA-N 0 2 474.520 5.949 50 30 JKEALN O=C(c1cccs1)C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H]1c1ccco1 ZINC000102550262 130203304 /nfs/dbraw/zinc/20/33/04/130203304.db2.gz RUQGEJJSAGMCOD-HVESIFNPSA-N 0 2 481.580 5.111 50 30 JKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H]1c1ccc(F)cc1 ZINC000102894177 130376884 /nfs/dbraw/zinc/37/68/84/130376884.db2.gz GWFKLUXYTNFWHA-LFVOPCPISA-N 0 2 493.541 5.189 50 30 JKEALN C=CCOc1c(OC)cc(Br)cc1-c1c2cc(O)c(O)cc2oc2cc(=O)c(O)cc1-2 ZINC000016246718 519006052 /nfs/dbraw/zinc/00/60/52/519006052.db2.gz OLSSBMONILUPJZ-UHFFFAOYSA-N 0 2 485.286 5.018 50 30 JKEALN C=CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)cc1 ZINC000012465036 519015506 /nfs/dbraw/zinc/01/55/06/519015506.db2.gz KUODCGBGKOTHDX-CVKSISIWSA-N 0 2 482.580 5.386 50 30 JKEALN CCOc1cccc(NC(=O)[C@@H]2CC(=O)N(CC)/C(=N/c3cc(Cl)c(O)c(Cl)c3)S2)c1 ZINC000012469358 521393684 /nfs/dbraw/zinc/39/36/84/521393684.db2.gz XXEORMRZOBXECZ-YEUWRSSNSA-N 0 2 482.389 5.078 50 30 JKEALN COc1ccc(-c2[nH]n(-c3ccc([N+](=O)[O-])cc3)c(=O)c2C(C)=Nc2cccc(Cl)c2)cc1 ZINC000009411753 523074213 /nfs/dbraw/zinc/07/42/13/523074213.db2.gz QTPWFJJCDBDMBT-CVKSISIWSA-N 0 2 462.893 5.544 50 30 JKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009850190 523468912 /nfs/dbraw/zinc/46/89/12/523468912.db2.gz BFRJPSNQMFZRLU-XOFWUJAUSA-N 0 2 479.989 5.509 50 30 JKEALN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009850190 523468922 /nfs/dbraw/zinc/46/89/22/523468922.db2.gz BFRJPSNQMFZRLU-XOFWUJAUSA-N 0 2 479.989 5.509 50 30 JKEALN CCc1ccc(N=C(C)c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]c2-c2ccc(OC)cc2)cc1 ZINC000009427624 523875631 /nfs/dbraw/zinc/87/56/31/523875631.db2.gz GXDRWGLLUDXRNZ-WPWMEQJKSA-N 0 2 456.502 5.453 50 30 JKEALN Cc1ccc2oc(-c3cc(/N=C/c4ccc(-c5cc([N+](=O)[O-])ccc5C)o4)ccc3O)nc2c1 ZINC000014920715 524085699 /nfs/dbraw/zinc/08/56/99/524085699.db2.gz UQQKEEUVRVFVKE-MZJWZYIUSA-N 0 2 453.454 6.736 50 30 JKEALN COc1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)cc1 ZINC000009846399 524523598 /nfs/dbraw/zinc/52/35/98/524523598.db2.gz JKEYGRPQJGZPLP-HZYJKNPPSA-N 0 2 469.563 5.056 50 30 JKEALN COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)cc1 ZINC000009846399 524523608 /nfs/dbraw/zinc/52/36/08/524523608.db2.gz JKEYGRPQJGZPLP-HZYJKNPPSA-N 0 2 469.563 5.056 50 30 JKEALN COc1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(O)c([N+](=O)[O-])c2)cc1OC ZINC000019791210 525398802 /nfs/dbraw/zinc/39/88/02/525398802.db2.gz AWXFXQWURIPOFP-CRYYWNKWSA-N 0 2 487.512 5.297 50 30 JKEALN Cc1c(C)c(C)c(C(=O)/C(=N/N=C/c2cc(Cl)cc(Cl)c2O)c2ccccc2)c(C)c1C ZINC000003161766 525672221 /nfs/dbraw/zinc/67/22/21/525672221.db2.gz GPGCMEYUQABXNS-GASAMMOGSA-N 0 2 467.396 6.947 50 30 JKEALN Cc1ccc2nc(-c3cc(/N=C/c4cc(C)c(C)c(Br)c4O)ccc3O)oc2c1 ZINC000003080014 526239837 /nfs/dbraw/zinc/23/98/37/526239837.db2.gz UMFNFMVRIHJBBS-OPEKNORGSA-N 0 2 451.320 6.344 50 30 JKEALN O=C(C1=C(O)C(=O)N(c2nccs2)[C@H]1c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCCO2 ZINC000009110448 526272091 /nfs/dbraw/zinc/27/20/91/526272091.db2.gz WHIQZGGXKQPFOX-SFHVURJKSA-N 0 2 489.336 5.004 50 30 JKEALN Oc1c(Br)cc(Br)cc1C=Nn1c(=S)[nH]nc1C1CCCCC1 ZINC000009319063 526321548 /nfs/dbraw/zinc/32/15/48/526321548.db2.gz FAZHUQWYBHQSCM-QGMBQPNBSA-N 0 2 460.195 5.101 50 30 JKEALN Oc1c(Br)cc(/C=N/NC(=S)Nc2cc(Cl)ccc2Cl)cc1Br ZINC000008648753 526322670 /nfs/dbraw/zinc/32/26/70/526322670.db2.gz JMXCMIVIYGIFGW-KPSZGOFPSA-N 0 2 498.027 5.545 50 30 JKEALN Oc1ccc(/N=C/c2cccc(I)c2O)cc1-c1nc2ccccc2o1 ZINC000003079889 526341286 /nfs/dbraw/zinc/34/12/86/526341286.db2.gz BSRTVHBFXLSXMO-SSDVNMTOSA-N 0 2 456.239 5.261 50 30 biogenic JKEALN Cc1csc(C(C#N)C(=O)CSc2ncc(-c3ccccc3)n2-c2cccc(Cl)c2)n1 ZINC000009126831 526399989 /nfs/dbraw/zinc/39/99/89/526399989.db2.gz BTMLGYZGIAESOL-IBGZPJMESA-N 0 2 465.003 5.926 50 30 JKEALN Cc1csc([C@@H](C#N)C(=O)CSc2ncc(-c3ccccc3)n2-c2cccc(Cl)c2)n1 ZINC000009126831 526400004 /nfs/dbraw/zinc/40/00/04/526400004.db2.gz BTMLGYZGIAESOL-IBGZPJMESA-N 0 2 465.003 5.926 50 30 JKEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)n1 ZINC000009244712 526401198 /nfs/dbraw/zinc/40/11/98/526401198.db2.gz XUCDASKYGVQEKS-KRWDZBQOSA-N 0 2 455.584 5.323 50 30 JKEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccccc3F)n2C2CCCCC2)n1 ZINC000009244712 526401205 /nfs/dbraw/zinc/40/12/05/526401205.db2.gz XUCDASKYGVQEKS-KRWDZBQOSA-N 0 2 455.584 5.323 50 30 JKEALN Cc1csc(C(C#N)C(=O)CSc2nnc(SCc3cccc4ccccc43)s2)n1 ZINC000009244956 526402006 /nfs/dbraw/zinc/40/20/06/526402006.db2.gz VFGNTDXCSVWAKK-KRWDZBQOSA-N 0 2 468.654 5.717 50 30 JKEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(SCc3cccc4ccccc43)s2)n1 ZINC000009244956 526402011 /nfs/dbraw/zinc/40/20/11/526402011.db2.gz VFGNTDXCSVWAKK-KRWDZBQOSA-N 0 2 468.654 5.717 50 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526426500 /nfs/dbraw/zinc/42/65/00/526426500.db2.gz WXIZKQJIMGBPKX-LJQANCHMSA-N 0 2 480.018 5.630 50 30 JKEALN Cc1csc(C(C#N)C(=O)CSc2ncc(-c3ccccc3)n2-c2cccc(Cl)c2)n1 ZINC000009126832 526426829 /nfs/dbraw/zinc/42/68/29/526426829.db2.gz BTMLGYZGIAESOL-LJQANCHMSA-N 0 2 465.003 5.926 50 30 JKEALN Cc1csc([C@H](C#N)C(=O)CSc2ncc(-c3ccccc3)n2-c2cccc(Cl)c2)n1 ZINC000009126832 526426832 /nfs/dbraw/zinc/42/68/32/526426832.db2.gz BTMLGYZGIAESOL-LJQANCHMSA-N 0 2 465.003 5.926 50 30 JKEALN Cc1csc(C(C#N)C(=O)CSc2nnc(SCc3c(Cl)cccc3Cl)s2)n1 ZINC000009222596 526428269 /nfs/dbraw/zinc/42/82/69/526428269.db2.gz HWGORVLDKRLGOT-SNVBAGLBSA-N 0 2 487.484 5.871 50 30 JKEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(SCc3c(Cl)cccc3Cl)s2)n1 ZINC000009222596 526428273 /nfs/dbraw/zinc/42/82/73/526428273.db2.gz HWGORVLDKRLGOT-SNVBAGLBSA-N 0 2 487.484 5.871 50 30 JKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccc(Br)c1 ZINC000009043240 526823980 /nfs/dbraw/zinc/82/39/80/526823980.db2.gz XXXHOULYSRSLEN-GOSISDBHSA-N 0 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JKEALN O=C(C[C@H]1S/C(=N\c2cccc(F)c2)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000013879950 555638476 /nfs/dbraw/zinc/63/84/76/555638476.db2.gz FFWIOOICOWUXMC-OKPNVDCHSA-N 0 2 467.953 5.640 50 30 JKEALN CC[C@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1cccc2ccccc21 ZINC000020573062 555824890 /nfs/dbraw/zinc/82/48/90/555824890.db2.gz CHZHKHHEKQONBA-QHCPKHFHSA-N 0 2 483.597 5.037 50 30 JKEALN Cc1cccc(NC(=O)[C@@H](C)Sc2nc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[nH]2)c1C ZINC000015859788 556030955 /nfs/dbraw/zinc/03/09/55/556030955.db2.gz SCZOIYRETIBMQE-QGZVFWFLSA-N 0 2 460.603 5.755 50 30 JKEALN Cc1cccc(NC(=O)[C@H](C)Sc2nc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[nH]2)c1C ZINC000015859789 556031003 /nfs/dbraw/zinc/03/10/03/556031003.db2.gz SCZOIYRETIBMQE-KRWDZBQOSA-N 0 2 460.603 5.755 50 30 JKEALN Cc1ccc(C)c(NC(=O)[C@H](C)Sc2nc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[nH]2)c1 ZINC000015859791 556031357 /nfs/dbraw/zinc/03/13/57/556031357.db2.gz PTZCYEBQMGZNIE-KRWDZBQOSA-N 0 2 460.603 5.755 50 30 JKEALN COc1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NC1CCC(c2ccccc2)CC1 ZINC000012561858 556055401 /nfs/dbraw/zinc/05/54/01/556055401.db2.gz OTZRXIRKLUMBET-UHFFFAOYSA-N 0 2 494.573 5.530 50 30 JKEALN Cc1ccccc1C(=O)Nc1cccc(/N=C/c2cc(Cc3ccccc3Cl)cc([N+](=O)[O-])c2O)c1 ZINC000027500924 556281684 /nfs/dbraw/zinc/28/16/84/556281684.db2.gz HAUOWTHFQARXKZ-OCSSWDANSA-N 0 2 499.954 6.856 50 30 JKEALN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(O)c([N+](=O)[O-])c2)cc1OC ZINC000019791209 556370699 /nfs/dbraw/zinc/37/06/99/556370699.db2.gz AWXFXQWURIPOFP-SOKVYYICSA-N 0 2 487.512 5.297 50 30 JKEALN COC(=O)c1c(C)c(C)sc1NC(=O)C[C@H]1S/C(=N/c2ccccc2)N(c2ccccc2)C1=O ZINC000008721692 569598657 /nfs/dbraw/zinc/59/86/57/569598657.db2.gz VTYQTASPNXUJHR-JOOHTTSLSA-N 0 2 493.610 5.316 50 30 JKEALN C=CCSc1nnc(-c2ccccc2N=C(C(C)=O)c2c(Cl)cccc2Cl)c(=O)[nH]1 ZINC000096594231 569742355 /nfs/dbraw/zinc/74/23/55/569742355.db2.gz RQAAZIAKLINRMB-HKOYGPOVSA-N 0 2 459.358 5.539 50 30 JKEALN CCCCCCCCCCCCCCCCCCNC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000097949467 569746949 /nfs/dbraw/zinc/74/69/49/569746949.db2.gz ILMCAYTYQLWPHU-LCUIJRPUSA-N 0 2 497.724 7.313 50 30 JKEALN CCCCCCCCOc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)cc1 ZINC000097967172 569748031 /nfs/dbraw/zinc/74/80/31/569748031.db2.gz ODKDRYRDXCPSLZ-LYBHJNIJSA-N 0 2 464.562 5.695 50 30 JKEALN N#CC(C#N)[C@@H](c1c(=O)n(-c2nc(-c3ccccc3)cs2)[nH]c1-c1ccccc1)c1ccccc1 ZINC000100006251 569751213 /nfs/dbraw/zinc/75/12/13/569751213.db2.gz GKTZEURUUFGISS-LOSJGSFVSA-N 0 2 473.561 5.624 50 30 JKEALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1[C@@H](c1ccc(Cl)cc1)C(C#N)C#N ZINC000100006203 569751252 /nfs/dbraw/zinc/75/12/52/569751252.db2.gz IEXJNNDNKAKNEW-SFTDATJTSA-N 0 2 480.380 5.903 50 30 JKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000100145062 569753778 /nfs/dbraw/zinc/75/37/78/569753778.db2.gz GWLNMGBVWRVEBF-RLMNYEENSA-N 0 2 474.354 5.940 50 30 JKEALN CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)C1=NNc1ccccc1C ZINC000100149440 569753956 /nfs/dbraw/zinc/75/39/56/569753956.db2.gz IRZZKSMSAGOQSC-MOHJPFBDSA-N 0 2 454.353 5.072 50 30 JKEALN CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)C1=NNc1c(C)cc(C)cc1C ZINC000100149430 569753968 /nfs/dbraw/zinc/75/39/68/569753968.db2.gz FMXQEFDBJJTBET-LHLOQNFPSA-N 0 2 482.407 5.688 50 30 JKEALN Cc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1sc2c(c1C#N)CCCC2 ZINC000100148467 569754015 /nfs/dbraw/zinc/75/40/15/569754015.db2.gz NNXFLJAJJVKRNG-NTEUORMPSA-N 0 2 465.793 6.177 50 30 JKEALN CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1C=Nc1sc2c(c1C#N)CCCC2 ZINC000100148467 569754016 /nfs/dbraw/zinc/75/40/16/569754016.db2.gz NNXFLJAJJVKRNG-NTEUORMPSA-N 0 2 465.793 6.177 50 30 JKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100241716 569756211 /nfs/dbraw/zinc/75/62/11/569756211.db2.gz XDOHBPJQIXVXFE-AZYSCILLSA-N 0 2 470.481 5.176 50 30 JKEALN CCCN1C(=O)/C(=C/c2cc(Cl)c(O)c(Cl)c2)S/C1=N/c1ccc(OCC)cc1 ZINC000100259732 569756394 /nfs/dbraw/zinc/75/63/94/569756394.db2.gz FSXYPVNUOJXXSE-FKHPOCDDSA-N 0 2 451.375 6.112 50 30 JKEALN Oc1c(Cl)cc(Cl)cc1/C=N/c1ccccc1/N=C/c1cc(Cl)cc(Cl)c1O ZINC000100461099 569761738 /nfs/dbraw/zinc/76/17/38/569761738.db2.gz ONNCKJVZAXGJGZ-ZZULHHKVSA-N 0 2 454.140 7.213 50 30 JKEALN CCOc1cc(Br)cc(/C=N/c2ccc(O)c(-c3nc4cc(C)ccc4o3)c2)c1O ZINC000100502189 569762887 /nfs/dbraw/zinc/76/28/87/569762887.db2.gz ZVRRVDUXORTIME-BRJLIKDPSA-N 0 2 467.319 6.126 50 30 JKEALN CC1=NN(c2nc(-c3ccccc3)cs2)C(=O)C1=NNc1ccc(Oc2ccccc2)cc1 ZINC000100512373 569763387 /nfs/dbraw/zinc/76/33/87/569763387.db2.gz WGMOWYGEMPBVEN-WEMUOSSPSA-N 0 2 453.527 5.793 50 30 JKEALN CCCCCCCCCCCCCCCCOc1ccc(C(O)=CC(=O)OCCOC)cc1 ZINC000101015791 569779463 /nfs/dbraw/zinc/77/94/63/569779463.db2.gz VJGFTGRBVWVEDL-UHFFFAOYSA-N 0 2 462.671 7.309 50 30 JKEALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000101457253 569798379 /nfs/dbraw/zinc/79/83/79/569798379.db2.gz ZGUIYSFCQMPNJZ-SFTDATJTSA-N 0 2 490.386 5.358 50 30 JKEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1OC ZINC000104141144 569841999 /nfs/dbraw/zinc/84/19/99/569841999.db2.gz YQWHJJQFNQTAEX-CCJJVKHUSA-N 0 2 455.510 5.195 50 30 JKEALN C[C@H]1CCc2c(C#N)c(N=Cc3cc(Br)cc(Br)c3O)sc2C1 ZINC000245228672 570055808 /nfs/dbraw/zinc/05/58/08/570055808.db2.gz BVDSWUURBXTKSL-VIFPVBQESA-N 0 2 454.187 5.726 50 30 JKEALN Cc1ccc(-c2csc(N3N=C(c4ccccc4)C(=NNc4cc(C)ccc4C)C3=O)n2)cc1 ZINC000252460525 570081219 /nfs/dbraw/zinc/08/12/19/570081219.db2.gz GCCIODNNDLCEHV-UHFFFAOYSA-N 0 2 465.582 5.954 50 30 JKEALN O=C(CC1SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000252467327 570081468 /nfs/dbraw/zinc/08/14/68/570081468.db2.gz CVROYBWFDFRILS-OAQYLSRUSA-N 0 2 494.960 5.409 50 30 JKEALN O=C(C[C@H]1SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000252467327 570081469 /nfs/dbraw/zinc/08/14/69/570081469.db2.gz CVROYBWFDFRILS-OAQYLSRUSA-N 0 2 494.960 5.409 50 30 JKEALN C#Cc1cccc(N=C2SC(CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2scnc2C)c1 ZINC000252505690 570082431 /nfs/dbraw/zinc/08/24/31/570082431.db2.gz LZNUJKGLURKJGA-HXUWFJFHSA-N 0 2 495.029 5.247 50 30 JKEALN C#Cc1cccc(N=C2S[C@H](CC(=O)Nc3cccc(Cl)c3)C(=O)N2Cc2scnc2C)c1 ZINC000252505690 570082433 /nfs/dbraw/zinc/08/24/33/570082433.db2.gz LZNUJKGLURKJGA-HXUWFJFHSA-N 0 2 495.029 5.247 50 30 JKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccccc2Br)S1)c1ccc(Cl)cc1 ZINC000252589963 570083902 /nfs/dbraw/zinc/08/39/02/570083902.db2.gz AOTWSUPWDSRMBA-MRXNPFEDSA-N 0 2 479.787 5.283 50 30 JKEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccccc2Br)S1)c1ccc(Cl)cc1 ZINC000252589963 570083903 /nfs/dbraw/zinc/08/39/03/570083903.db2.gz AOTWSUPWDSRMBA-MRXNPFEDSA-N 0 2 479.787 5.283 50 30 JKEALN CC(C)N1C(=O)/C(=C\c2cc(Br)c(O)c(Br)c2)SC1=Nc1ccccc1 ZINC000252606532 570085684 /nfs/dbraw/zinc/08/56/84/570085684.db2.gz GTDQASNLWZTGIS-BTWTVLLVSA-N 0 2 496.224 5.930 50 30 JKEALN CCOc1ccc(NC(=O)CC2SC(=Nc3cccc(C(F)(F)F)c3)N(CC)C2=O)cc1 ZINC000252609315 570085947 /nfs/dbraw/zinc/08/59/47/570085947.db2.gz HRKAKLZPOBEHDX-SFHVURJKSA-N 0 2 465.497 5.084 50 30 JKEALN CCOc1ccc(NC(=O)C[C@@H]2SC(=Nc3cccc(C(F)(F)F)c3)N(CC)C2=O)cc1 ZINC000252609315 570085948 /nfs/dbraw/zinc/08/59/48/570085948.db2.gz HRKAKLZPOBEHDX-SFHVURJKSA-N 0 2 465.497 5.084 50 30 JKEALN CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3cccc(C(F)(F)F)c3)S2)CC(C)(C)C1 ZINC000252621060 570087298 /nfs/dbraw/zinc/08/72/98/570087298.db2.gz MSBSBIQZJPVVJH-MRXNPFEDSA-N 0 2 452.502 5.584 50 30 JKEALN CC1=CC(=NN=C2NC(=O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)CC(C)(C)C1 ZINC000252621060 570087299 /nfs/dbraw/zinc/08/72/99/570087299.db2.gz MSBSBIQZJPVVJH-MRXNPFEDSA-N 0 2 452.502 5.584 50 30 JKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1)C1CCCCC1 ZINC000252622381 570087576 /nfs/dbraw/zinc/08/75/76/570087576.db2.gz NUCZQLXLTNVIID-MRXNPFEDSA-N 0 2 451.390 5.162 50 30 JKEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1)C1CCCCC1 ZINC000252622381 570087577 /nfs/dbraw/zinc/08/75/77/570087577.db2.gz NUCZQLXLTNVIID-MRXNPFEDSA-N 0 2 451.390 5.162 50 30 JKEALN COc1ccc(-c2nc3cc(N=Cc4cc([N+](=O)[O-])ccc4O)ccc3o2)cc1Br ZINC000252633281 570089501 /nfs/dbraw/zinc/08/95/01/570089501.db2.gz WBJSQHCFLGCLMM-UHFFFAOYSA-N 0 2 468.263 5.630 50 30 JKEALN CC(=O)Oc1ccc(-c2ccc(C=Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)cc2)cc1 ZINC000252637342 570090068 /nfs/dbraw/zinc/09/00/68/570090068.db2.gz XSEBAQCBFOQYMJ-UHFFFAOYSA-N 0 2 477.567 5.287 50 30 JKEALN CCc1ccc(N=C2S/C(=C\c3cc([N+](=O)[O-])ccc3O)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252638100 570090146 /nfs/dbraw/zinc/09/01/46/570090146.db2.gz XZJDJARLEJEXOZ-GCNWNYGFSA-N 0 2 473.554 6.234 50 30 JKEALN O=[N+]([O-])c1cccc(/C=N/c2ccccc2OCC(F)(F)C(F)(F)C(F)(F)C(F)F)c1O ZINC000003089280 194224870 /nfs/dbraw/zinc/22/48/70/194224870.db2.gz JHXWBKMECBAIDT-FLUNURKVSA-N 0 2 472.288 5.601 50 30 JKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Oc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3)cc2)c1 ZINC000003097952 194225639 /nfs/dbraw/zinc/22/56/39/194225639.db2.gz BVXJRQNZIBNUJR-DPCVLPDWSA-N 0 2 498.451 6.208 50 30 JKEALN Cc1ccc2oc(-c3cc(/N=C/c4ccc(OC(=O)c5ccc(Cl)cc5)cc4)ccc3O)nc2c1 ZINC000003146100 194231985 /nfs/dbraw/zinc/23/19/85/194231985.db2.gz XTFXJWXQDOSWDD-OKCVXOCRSA-N 0 2 482.923 7.132 50 30 JKEALN COc1cc(Br)cc(/C=N/c2ccc(O)c(-c3nc4c(cccc4C)o3)c2)c1O ZINC000003114189 194227499 /nfs/dbraw/zinc/22/74/99/194227499.db2.gz RGDBKUJCBVFCBQ-BHGWPJFGSA-N 0 2 453.292 5.736 50 30 JKEALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cn(Cc4ccccc4C#N)c4ccccc34)C2=O)c1 ZINC000004047876 194372492 /nfs/dbraw/zinc/37/24/92/194372492.db2.gz AVODYXDBANZOLF-AFUMVMLFSA-N 0 2 474.520 5.685 50 30 biogenic JKEALN CCC(C)(C)C1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccc(OC)cc2)CC1 ZINC000012601149 195046555 /nfs/dbraw/zinc/04/65/55/195046555.db2.gz QCHSYNSUKPURTE-UHFFFAOYSA-N 0 2 488.610 5.799 50 30 JKEALN COc1ccc(-c2nn(CCC#N)cc2/C=C/c2ccc3c(Cl)cc(Cl)c(O)c3n2)cc1OC ZINC000012632207 195064550 /nfs/dbraw/zinc/06/45/50/195064550.db2.gz QIYGBGGWAIWLQU-GQCTYLIASA-N 0 2 495.366 6.212 50 30 JKEALN COc1ccc(NS(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CCC(c3ccccc3)CC2)cc1 ZINC000012652714 195076965 /nfs/dbraw/zinc/07/69/65/195076965.db2.gz YCUVJBVFPAEYFU-UHFFFAOYSA-N 0 2 494.573 5.530 50 30 JKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000096451900 130083716 /nfs/dbraw/zinc/08/37/16/130083716.db2.gz LKTSMSRCMUFBRC-XAJMEMKASA-N 0 2 470.481 5.176 50 30 JKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000096451901 130083831 /nfs/dbraw/zinc/08/38/31/130083831.db2.gz LKTSMSRCMUFBRC-CVYRBCPQSA-N 0 2 470.481 5.176 50 30 JKEALN O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccccc2)C1=C(O)c1ccc(OCc2ccccc2)cc1 ZINC000102550115 130203359 /nfs/dbraw/zinc/20/33/59/130203359.db2.gz FKBLRXNRXMTXJQ-ONQGDUAMSA-N 0 2 476.532 5.283 50 30 JKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)[C@@H]2c2ccco2)o1 ZINC000102557976 130207335 /nfs/dbraw/zinc/20/73/35/130207335.db2.gz XHVBFTGSNIODPD-LFVOPCPISA-N 0 2 493.566 5.260 50 30 JKEALN Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@H]3c3ccccc3F)cc2)c1 ZINC000102719030 130265064 /nfs/dbraw/zinc/26/50/64/130265064.db2.gz DFGYPGXXDBCCIA-ONQGDUAMSA-N 0 2 497.522 5.928 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000102800698 130310051 /nfs/dbraw/zinc/31/00/51/130310051.db2.gz UQKVLNBJRDQFOY-SJNBJEQYSA-N 0 2 494.425 5.796 50 30 JKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@H]1c1ccc(F)cc1 ZINC000102894179 130376838 /nfs/dbraw/zinc/37/68/38/130376838.db2.gz GWFKLUXYTNFWHA-WOOAAIBNSA-N 0 2 493.541 5.189 50 30 JKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccc(Cl)c1 ZINC000102925401 130395970 /nfs/dbraw/zinc/39/59/70/130395970.db2.gz XZLBNDICJRUMKA-SELCWUDQSA-N 0 2 454.866 5.308 50 30 JKEALN C=CCOc1c(Cl)cc(C=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc1OCC ZINC000033397040 519003553 /nfs/dbraw/zinc/00/35/53/519003553.db2.gz PEYUGXCEDLDCOL-UVTDQMKNSA-N 0 2 461.301 5.464 50 30 JKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1 ZINC000009846350 520105962 /nfs/dbraw/zinc/10/59/62/520105962.db2.gz RJFYYKPKGWJBOU-PQHDRGKASA-N 0 2 483.634 5.635 50 30 JKEALN CCCCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3OC)N(CC)C2=O)cc1 ZINC000009846350 520105971 /nfs/dbraw/zinc/10/59/71/520105971.db2.gz RJFYYKPKGWJBOU-PQHDRGKASA-N 0 2 483.634 5.635 50 30 JKEALN CCOc1ccc(-c2nc3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)ccc3o2)cc1 ZINC000002843143 520821009 /nfs/dbraw/zinc/82/10/09/520821009.db2.gz DQYRWHYUTUVVEF-RPPGKUMJSA-N 0 2 465.893 6.528 50 30 JKEALN CCOc1ccc(/N=C2\NC(=O)/C(=C\c3cc(Br)c(O)c(Br)c3)S2)cc1 ZINC000009720714 520860357 /nfs/dbraw/zinc/86/03/57/520860357.db2.gz LHXHTIFCTTZTEH-OQLLNIDSSA-N 0 2 498.196 5.208 50 30 JKEALN Cc1[nH]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1[C@@H](c1ccccc1)C(C#N)C#N ZINC000008916150 520896915 /nfs/dbraw/zinc/89/69/15/520896915.db2.gz URNZCJCKIPIAAL-SFTDATJTSA-N 0 2 490.386 5.358 50 30 JKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000009374883 521035342 /nfs/dbraw/zinc/03/53/42/521035342.db2.gz YOVMLPUABRNABP-FLQJWANXSA-N 0 2 459.929 5.921 50 30 JKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)c1 ZINC000009851067 521387791 /nfs/dbraw/zinc/38/77/91/521387791.db2.gz WAVVEGURMGNXBI-FJOMVMCCSA-N 0 2 491.588 5.427 50 30 JKEALN CCOc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)c1 ZINC000009851067 521387803 /nfs/dbraw/zinc/38/78/03/521387803.db2.gz WAVVEGURMGNXBI-FJOMVMCCSA-N 0 2 491.588 5.427 50 30 JKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)c1 ZINC000009851096 521389491 /nfs/dbraw/zinc/38/94/91/521389491.db2.gz PCBQVCYTZRFLQT-HZVWYJMBSA-N 0 2 473.598 5.288 50 30 JKEALN CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccccc3)N(CCc3ccccc3)C2=O)c1 ZINC000009851096 521389498 /nfs/dbraw/zinc/38/94/98/521389498.db2.gz PCBQVCYTZRFLQT-HZVWYJMBSA-N 0 2 473.598 5.288 50 30 JKEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc(Cl)cc2)nc1C ZINC000016736920 522418422 /nfs/dbraw/zinc/41/84/22/522418422.db2.gz WQDMIDNEBFYGIL-ZTVSIKPCSA-N 0 2 494.956 5.074 50 30 JKEALN COc1cc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C(F)(F)F)c2)ccc1O ZINC000009020049 522914409 /nfs/dbraw/zinc/91/44/09/522914409.db2.gz MKPDGEMIYVPBOS-COOIAYKFSA-N 0 2 495.453 5.602 50 30 JKEALN COc1ccc(OCc2nnc(SC/C(=N/O)c3ccc(Cl)cc3)n2-c2ccccc2)cc1 ZINC000004528555 524977249 /nfs/dbraw/zinc/97/72/49/524977249.db2.gz XEERREQJTFXWSO-SLMZUGIISA-N 0 2 480.977 5.479 50 30 JKEALN Cc1ccc(Nc2nc(N=NCc3cc([N+](=O)[O-])ccc3O)nc(Nc3ccc(C)cc3)n2)cc1 ZINC000036162610 525326801 /nfs/dbraw/zinc/32/68/01/525326801.db2.gz ZVLCMSTUTBQMDH-AFUMVMLFSA-N 0 2 470.493 5.035 50 30 JKEALN Cc1ccc(Nc2nc(=NN=Cc3cc([N+](=O)[O-])ccc3O)nc(Nc3ccc(C)cc3)[nH]2)cc1 ZINC000036162610 525326808 /nfs/dbraw/zinc/32/68/08/525326808.db2.gz ZVLCMSTUTBQMDH-AFUMVMLFSA-N 0 2 470.493 5.035 50 30 JKEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2oc(-c3ccc(Cl)cc3Cl)nc2c1 ZINC000003083474 525744125 /nfs/dbraw/zinc/74/41/25/525744125.db2.gz FISKMAZSDNWCRH-JQAMDZJQSA-N 0 2 490.730 7.436 50 30 JKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@@H]2c2cccc([N+](=O)[O-])c2)o1 ZINC000009045246 526030744 /nfs/dbraw/zinc/03/07/44/526030744.db2.gz SSRCBBYFBFMMIW-LJQANCHMSA-N 0 2 479.445 5.028 50 30 JKEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2cccc(C)c2)n1 ZINC000009670791 526400418 /nfs/dbraw/zinc/40/04/18/526400418.db2.gz WXIZKQJIMGBPKX-IBGZPJMESA-N 0 2 480.018 5.630 50 30 JKEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccc(Cl)cc3)n2-c2cccc(C)c2)n1 ZINC000009670791 526400435 /nfs/dbraw/zinc/40/04/35/526400435.db2.gz WXIZKQJIMGBPKX-IBGZPJMESA-N 0 2 480.018 5.630 50 30 JKEALN Cc1csc(C(C#N)C(=O)CSc2nc3ccccc3c(=O)n2CCCCCCC(C)C)n1 ZINC000009466497 526426447 /nfs/dbraw/zinc/42/64/47/526426447.db2.gz RKHFEVUWILTTTB-HXUWFJFHSA-N 0 2 482.675 5.737 50 30 JKEALN Cc1csc([C@H](C#N)C(=O)CSc2nc3ccccc3c(=O)n2CCCCCCC(C)C)n1 ZINC000009466497 526426455 /nfs/dbraw/zinc/42/64/55/526426455.db2.gz RKHFEVUWILTTTB-HXUWFJFHSA-N 0 2 482.675 5.737 50 30 JKEALN O=C(c1cccs1)C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H]1c1ccco1 ZINC000009329373 526834222 /nfs/dbraw/zinc/83/42/22/526834222.db2.gz YRMJJHVEZBADEO-QGZVFWFLSA-N 0 2 481.580 5.268 50 30 JKEALN O=C1Nc2ccc(Br)cc2C1=NNc1nc2ccc(Cl)cc2c(-c2ccccc2)n1 ZINC000009368594 527088513 /nfs/dbraw/zinc/08/85/13/527088513.db2.gz NCAHLUQVAZAOLO-UHFFFAOYSA-N 0 2 478.737 5.481 50 30 JKEALN O=C(CC1S/C(=N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)NC1=O)Nc1ccccc1 ZINC000022258413 527143251 /nfs/dbraw/zinc/14/32/51/527143251.db2.gz UNRXBJJQZQIXBZ-SAMQYFKISA-N 0 2 487.368 5.204 50 30 JKEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)NC1=O)Nc1ccccc1 ZINC000022258413 527143259 /nfs/dbraw/zinc/14/32/59/527143259.db2.gz UNRXBJJQZQIXBZ-SAMQYFKISA-N 0 2 487.368 5.204 50 30 JKEALN O=C(CC1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000009846367 527143428 /nfs/dbraw/zinc/14/34/28/527143428.db2.gz KXIDFHIRVSBESJ-PNJMJVHGSA-N 0 2 461.562 5.419 50 30 JKEALN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000009846367 527143442 /nfs/dbraw/zinc/14/34/42/527143442.db2.gz KXIDFHIRVSBESJ-PNJMJVHGSA-N 0 2 461.562 5.419 50 30 JKEALN O=C(CC1S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000009846451 527144235 /nfs/dbraw/zinc/14/42/35/527144235.db2.gz PVLIYCYNVASJJI-QTEAAIINSA-N 0 2 467.953 5.640 50 30 JKEALN O=C(C[C@@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000009846451 527144242 /nfs/dbraw/zinc/14/42/42/527144242.db2.gz PVLIYCYNVASJJI-QTEAAIINSA-N 0 2 467.953 5.640 50 30 JKEALN O=C(CC1S/C(=N/c2ccccc2Cl)NC1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000012368512 527144724 /nfs/dbraw/zinc/14/47/24/527144724.db2.gz RCOCCROFWXXLEG-AWEZNQCLSA-N 0 2 495.832 5.626 50 30 JKEALN O=C(C[C@@H]1S/C(=N/c2ccccc2Cl)NC1=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000012368512 527144731 /nfs/dbraw/zinc/14/47/31/527144731.db2.gz RCOCCROFWXXLEG-AWEZNQCLSA-N 0 2 495.832 5.626 50 30 JKEALN O=C(CC1S/C(=N\Cc2ccc(F)cc2)N(Cc2ccc(F)cc2)C1=O)Nc1ccc(F)cc1 ZINC000009850641 527184733 /nfs/dbraw/zinc/18/47/33/527184733.db2.gz JAPPWHFKQITGLE-YRUIYKTESA-N 0 2 483.515 5.133 50 30 JKEALN O=C(C[C@H]1S/C(=N\Cc2ccc(F)cc2)N(Cc2ccc(F)cc2)C1=O)Nc1ccc(F)cc1 ZINC000009850641 527184746 /nfs/dbraw/zinc/18/47/46/527184746.db2.gz JAPPWHFKQITGLE-YRUIYKTESA-N 0 2 483.515 5.133 50 30 JKEALN O=C(CC1S/C(=N\c2ccc(F)cc2)N(CCc2ccccc2F)C1=O)Nc1ccccc1F ZINC000009846496 527185459 /nfs/dbraw/zinc/18/54/59/527185459.db2.gz MYMIOJVHLBEGMJ-YRUIYKTESA-N 0 2 483.515 5.307 50 30 JKEALN O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(CCc2ccccc2F)C1=O)Nc1ccccc1F ZINC000009846496 527185468 /nfs/dbraw/zinc/18/54/68/527185468.db2.gz MYMIOJVHLBEGMJ-YRUIYKTESA-N 0 2 483.515 5.307 50 30 JKEALN O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)Nc1cccc(Cl)c1 ZINC000009846468 527186285 /nfs/dbraw/zinc/18/62/85/527186285.db2.gz APKKHGWDQPTWRU-OKPNVDCHSA-N 0 2 484.408 6.154 50 30 JKEALN O=C(C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)Nc1cccc(Cl)c1 ZINC000009846468 527186297 /nfs/dbraw/zinc/18/62/97/527186297.db2.gz APKKHGWDQPTWRU-OKPNVDCHSA-N 0 2 484.408 6.154 50 30 JKEALN O=C(CC1S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000009846452 527186332 /nfs/dbraw/zinc/18/63/32/527186332.db2.gz PVLIYCYNVASJJI-OKPNVDCHSA-N 0 2 467.953 5.640 50 30 JKEALN O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000009846452 527186338 /nfs/dbraw/zinc/18/63/38/527186338.db2.gz PVLIYCYNVASJJI-OKPNVDCHSA-N 0 2 467.953 5.640 50 30 JKEALN Cc1nn(-c2ccccc2)c2sc(C(=O)[C@H](C#N)c3nc4ccccc4n3Cc3ccccc3)cc12 ZINC000012523742 527557459 /nfs/dbraw/zinc/55/74/59/527557459.db2.gz TWHWQXDKECKOEE-QHCPKHFHSA-N 0 2 487.588 6.284 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000009380110 527629982 /nfs/dbraw/zinc/62/99/82/527629982.db2.gz TUTYXHSZWPCUBQ-LJJIPZOBSA-N 0 2 460.327 5.632 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1ccc(Cl)cc1 ZINC000009271880 527630700 /nfs/dbraw/zinc/63/07/00/527630700.db2.gz TWMDCZUVCJVBEX-VTJDKEBTSA-N 0 2 483.873 6.541 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009019834 527630958 /nfs/dbraw/zinc/63/09/58/527630958.db2.gz IQZIAAKJQDOIHW-OTOIZHKDSA-N 0 2 494.425 5.796 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000009111003 527631051 /nfs/dbraw/zinc/63/10/51/527631051.db2.gz ZLEQUAHCDQGXOZ-ZVQQDINOSA-N 0 2 494.425 5.796 50 30 JKEALN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@H]3c2ccc(OC(C)=O)c(OC)c2)cc1 ZINC000000681846 553754069 /nfs/dbraw/zinc/75/40/69/553754069.db2.gz YSUWCPMPMHZNAB-WRONEBCDSA-N 0 2 484.552 5.609 50 30 JKEALN CCC(=O)N1c2ccccc2N=C2C[C@@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@H]1c1ccccc1 ZINC000000681745 553754089 /nfs/dbraw/zinc/75/40/89/553754089.db2.gz QGTUTWVBNRBCJB-PIIWDFAUSA-N 0 2 467.525 5.905 50 30 JKEALN CCOc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1OC ZINC000000681791 553754118 /nfs/dbraw/zinc/75/41/18/553754118.db2.gz VPIVXYCDUKJDGZ-AFJIDDCJSA-N 0 2 470.569 6.082 50 30 JKEALN CCOc1cc([C@@H]2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000826253 553788329 /nfs/dbraw/zinc/78/83/29/553788329.db2.gz JRAXMZIAVIAHOT-RUZDIDTESA-N 0 2 461.558 5.138 50 30 JKEALN Cc1[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c(=O)c1[C@@H](c1ccc(Cl)cc1)C(C#N)C#N ZINC000001087306 553905940 /nfs/dbraw/zinc/90/59/40/553905940.db2.gz IEXJNNDNKAKNEW-RTWAWAEBSA-N 0 2 480.380 5.903 50 30 JKEALN O=C(CC1S/C(=N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)NC1=O)Nc1ccccc1 ZINC000001157012 553919511 /nfs/dbraw/zinc/91/95/11/553919511.db2.gz UNRXBJJQZQIXBZ-LLXCYVELSA-N 0 2 487.368 5.204 50 30 JKEALN O=C(C[C@H]1S/C(=N/N=C/c2ccc(-c3cccc(Cl)c3Cl)o2)NC1=O)Nc1ccccc1 ZINC000001157012 553919515 /nfs/dbraw/zinc/91/95/15/553919515.db2.gz UNRXBJJQZQIXBZ-LLXCYVELSA-N 0 2 487.368 5.204 50 30 JKEALN Cc1c(Cl)cccc1/N=C1/SC(CC(=O)Nc2cccc(Cl)c2Cl)C(=O)N1C ZINC000001415935 553969444 /nfs/dbraw/zinc/96/94/44/553969444.db2.gz DINZKRXFVOSGLQ-TZBHCYISSA-N 0 2 456.782 5.545 50 30 JKEALN Cc1c(Cl)cccc1/N=C1/S[C@H](CC(=O)Nc2cccc(Cl)c2Cl)C(=O)N1C ZINC000001415935 553969449 /nfs/dbraw/zinc/96/94/49/553969449.db2.gz DINZKRXFVOSGLQ-TZBHCYISSA-N 0 2 456.782 5.545 50 30 JKEALN O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1)c1ccc(F)cc1 ZINC000001947763 554006057 /nfs/dbraw/zinc/00/60/57/554006057.db2.gz MYHGRVMQPWKBFR-STBIYBPSSA-N 0 2 469.472 6.033 50 30 JKEALN O=[N+]([O-])c1cc(Cc2ccccc2)cc(/C=N/c2cccc(-c3nc4cc(Cl)ccc4o3)c2)c1O ZINC000001947815 554006117 /nfs/dbraw/zinc/00/61/17/554006117.db2.gz FCQVDLYXSPLQDB-MUFRIFMGSA-N 0 2 483.911 7.103 50 30 JKEALN CC1(C)CC(=O)C2=C(C1)c1ccc3ccccc3c1N[C@H]2c1cc(Cl)c(O)c(Br)c1 ZINC000002177782 554077812 /nfs/dbraw/zinc/07/78/12/554077812.db2.gz SLYDGPWZKYVGMD-QFIPXVFZSA-N 0 2 482.805 7.271 50 30 JKEALN Cc1cccc(-c2n[nH]c(=S)n2N=Cc2cc(Br)cc(Br)c2O)c1 ZINC000002213064 554096339 /nfs/dbraw/zinc/09/63/39/554096339.db2.gz IQSRJWLYFOYWJY-UFWORHAWSA-N 0 2 468.174 5.029 50 30 JKEALN Cc1ccc(N2C(=O)[C@@](Nc3nc4ccccc4s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1C ZINC000002360971 554165919 /nfs/dbraw/zinc/16/59/19/554165919.db2.gz NBBLODLNJVQQKK-RUZDIDTESA-N 0 2 499.558 6.316 50 30 JKEALN Oc1c(Br)cc(Br)cc1C=Nn1c(=S)[nH]nc1-c1cccc(Cl)c1 ZINC000002509415 554231454 /nfs/dbraw/zinc/23/14/54/554231454.db2.gz JBZHOTFQJLPXSM-FBCYGCLPSA-N 0 2 488.592 5.374 50 30 JKEALN COc1ccc(C2=C(c3ccc(OC)cc3)C(c3ccc(OC)cc3)C3=C2c2ccccc2C3=O)cc1 ZINC000002518997 554231995 /nfs/dbraw/zinc/23/19/95/554231995.db2.gz QGGJQFULZBLBHK-PMERELPUSA-N 0 2 486.567 7.071 50 30 JKEALN O=C(CC1SC(=NN=C2CCCc3ccccc32)NC1=O)Nc1ccccc1C(F)(F)F ZINC000008385034 554568161 /nfs/dbraw/zinc/56/81/61/554568161.db2.gz ODWOLQNMRLYCNO-CTOFZRSPSA-N 0 2 460.481 5.203 50 30 JKEALN O=C(C[C@@H]1SC(=NN=C2CCCc3ccccc32)NC1=O)Nc1ccccc1C(F)(F)F ZINC000008385034 554568164 /nfs/dbraw/zinc/56/81/64/554568164.db2.gz ODWOLQNMRLYCNO-CTOFZRSPSA-N 0 2 460.481 5.203 50 30 JKEALN CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3cccc(C(F)(F)F)c3)S2)CC(C)(C)C1 ZINC000008385289 554568440 /nfs/dbraw/zinc/56/84/40/554568440.db2.gz MSBSBIQZJPVVJH-WJGWSCHNSA-N 0 2 452.502 5.584 50 30 JKEALN CC1=CC(=NN=C2NC(=O)[C@@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)CC(C)(C)C1 ZINC000008385289 554568443 /nfs/dbraw/zinc/56/84/43/554568443.db2.gz MSBSBIQZJPVVJH-WJGWSCHNSA-N 0 2 452.502 5.584 50 30 JKEALN Oc1c(Br)cc(/C=N\c2ccc3oc(-c4ccccc4)nc3c2)c(O)c1Br ZINC000008397988 554572874 /nfs/dbraw/zinc/57/28/74/554572874.db2.gz XMJZFDQNXVCXMP-RMORIDSASA-N 0 2 488.135 6.182 50 30 JKEALN CCCCCCCCCCCCCCCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008442276 554591943 /nfs/dbraw/zinc/59/19/43/554591943.db2.gz FDCIFFGNHGNHLZ-UHFFFAOYSA-N 0 2 493.739 7.364 50 30 JKEALN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000008739852 554641526 /nfs/dbraw/zinc/64/15/26/554641526.db2.gz XQXIEEDXROCDCM-SFHVURJKSA-N 0 2 490.368 5.335 50 30 JKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc(Br)cc1 ZINC000008816840 554699069 /nfs/dbraw/zinc/69/90/69/554699069.db2.gz IPXUSQQGBGNBNZ-SFHVURJKSA-N 0 2 499.317 5.574 50 30 JKEALN Cc1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3C)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000008914079 554807096 /nfs/dbraw/zinc/80/70/96/554807096.db2.gz WFEVMZZEBGCRNJ-FYJGNVAPSA-N 0 2 498.608 5.394 50 30 JKEALN COc1cc(Br)cc(/C=N/c2ccc(O)c(-c3nc4cc(C)c(C)cc4o3)c2)c1O ZINC000008984348 554848167 /nfs/dbraw/zinc/84/81/67/554848167.db2.gz NBFRMKPIGMFNDX-OPEKNORGSA-N 0 2 467.319 6.045 50 30 JKEALN C(=NN=c1nc(NN=Cc2cccnc2)[nH]c(N(c2ccccc2)c2ccccc2)n1)c1cccnc1 ZINC000008986487 554849203 /nfs/dbraw/zinc/84/92/03/554849203.db2.gz SBLDQGMLHLWUAJ-LVXWCJCWSA-N 0 2 486.543 5.023 50 30 JKEALN c1ccc(N(c2ccccc2)c2nc(N=NCc3cccnc3)nc(N=NCc3cccnc3)n2)cc1 ZINC000008986487 554849205 /nfs/dbraw/zinc/84/92/05/554849205.db2.gz SBLDQGMLHLWUAJ-LVXWCJCWSA-N 0 2 486.543 5.023 50 30 JKEALN Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(C#N)cc1 ZINC000009018978 554866759 /nfs/dbraw/zinc/86/67/59/554866759.db2.gz CFBCFCMCPNUPOA-UHFFFAOYSA-N 0 2 461.525 5.138 50 30 JKEALN COc1ccc(-c2csc(N3N=C(c4ccccc4)C(=NNc4ccc(C)cc4)C3=O)n2)cc1 ZINC000013573878 555512425 /nfs/dbraw/zinc/51/24/25/555512425.db2.gz ORQBPBPEOVWFND-OLFWJLLRSA-N 0 2 467.554 5.346 50 30 JKEALN CC1(C)CC2=C(C(=O)C1)[C@@](Nc1nc3ccccc3s1)(C(F)(F)F)C(=O)N2c1ccccc1 ZINC000020069743 555626590 /nfs/dbraw/zinc/62/65/90/555626590.db2.gz UJTCTFJPIIVVQQ-QHCPKHFHSA-N 0 2 471.504 5.699 50 30 JKEALN Cc1ccc(N2C(=O)[C@@](Nc3nc4ccccc4s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000020069747 555626871 /nfs/dbraw/zinc/62/68/71/555626871.db2.gz RUNWAJSXTUIHKP-XMMPIXPASA-N 0 2 485.531 6.008 50 30 JKEALN CCc1ccc2oc(-c3ccc(/N=C/c4cc(Cc5ccccc5)cc([N+](=O)[O-])c4O)cc3)nc2c1 ZINC000013894201 555641816 /nfs/dbraw/zinc/64/18/16/555641816.db2.gz PGTQKCAVDHUAAN-UXHLAJHPSA-N 0 2 477.520 7.012 50 30 JKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(C(F)(F)F)c3)N(CC)C2=O)cc1 ZINC000014402585 555807081 /nfs/dbraw/zinc/80/70/81/555807081.db2.gz HRKAKLZPOBEHDX-HOPLIYESSA-N 0 2 465.497 5.084 50 30 JKEALN CCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(C(F)(F)F)c3)N(CC)C2=O)cc1 ZINC000014402585 555807082 /nfs/dbraw/zinc/80/70/82/555807082.db2.gz HRKAKLZPOBEHDX-HOPLIYESSA-N 0 2 465.497 5.084 50 30 JKEALN O=C1C(=NNc2nc(-c3ccc(Cl)cc3)cs2)c2ccccc2N1Cc1ccc(F)cc1 ZINC000015082448 555873667 /nfs/dbraw/zinc/87/36/67/555873667.db2.gz RXEDNWAFCDFPAX-SLMZUGIISA-N 0 2 462.937 5.966 50 30 JKEALN Cc1ccc(/N=C2/NC(=O)C(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)S2)cc1Cl ZINC000018077892 556284533 /nfs/dbraw/zinc/28/45/33/556284533.db2.gz KBAHKBITWJIMQS-OAHLLOKOSA-N 0 2 476.307 5.569 50 30 JKEALN Cc1ccc(/N=C2/NC(=O)[C@@H](CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)S2)cc1Cl ZINC000018077892 556284534 /nfs/dbraw/zinc/28/45/34/556284534.db2.gz KBAHKBITWJIMQS-OAHLLOKOSA-N 0 2 476.307 5.569 50 30 JKEALN N#CC(C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1nc(-c2ccccc2)cs1 ZINC000032777093 556492290 /nfs/dbraw/zinc/49/22/90/556492290.db2.gz OIRQRSCLMUNSJW-IBGZPJMESA-N 0 2 457.584 5.237 50 30 JKEALN N#C[C@@H](C(=O)CSc1nnc(C2CC2)n1-c1ccccc1)c1nc(-c2ccccc2)cs1 ZINC000032777093 556492297 /nfs/dbraw/zinc/49/22/97/556492297.db2.gz OIRQRSCLMUNSJW-IBGZPJMESA-N 0 2 457.584 5.237 50 30 JKEALN Cc1ccc(/N=C2\NC(=O)C(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)S2)cc1C ZINC000000724846 569588257 /nfs/dbraw/zinc/58/82/57/569588257.db2.gz NOXQHXDWNPSGGP-INIZCTEOSA-N 0 2 455.889 5.224 50 30 JKEALN N#CC(C(=O)CN1CCN(c2cccc(Cl)c2)CC1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000034886327 569668950 /nfs/dbraw/zinc/66/89/50/569668950.db2.gz BIUCMWXFIDUIOQ-OZZUTDSSSA-N 0 2 495.092 5.263 50 30 JKEALN N#C[C@@H](C(=O)CN1CCN(c2cccc(Cl)c2)CC1)c1nc(C23CC4CC(CC(C4)C2)C3)cs1 ZINC000034886327 569668951 /nfs/dbraw/zinc/66/89/51/569668951.db2.gz BIUCMWXFIDUIOQ-OZZUTDSSSA-N 0 2 495.092 5.263 50 30 JKEALN CCOC(=O)c1ccc(N=C(C)C2C(=O)N(c3nc4ccccc4s3)N=C2c2ccccc2)cc1 ZINC000095483831 569725284 /nfs/dbraw/zinc/72/52/84/569725284.db2.gz BYBFDTSJIHTMQI-OGLMXYFKSA-N 0 2 482.565 6.172 50 30 JKEALN CCCCCCCCCCCCCCCCCCOc1ccccc1C(O)=CC(=O)OCC ZINC000095660886 569728458 /nfs/dbraw/zinc/72/84/58/569728458.db2.gz YFWFKDIMHMXJBY-UHFFFAOYSA-N 0 2 460.699 8.463 50 30 JKEALN Cc1ccccc1NN=C1C(=O)N(c2nc(-c3ccccc3)cs2)N=C1c1ccc([N+](=O)[O-])cc1 ZINC000100005906 569751085 /nfs/dbraw/zinc/75/10/85/569751085.db2.gz YHJYJPCBAGNQRW-WEMUOSSPSA-N 0 2 482.525 5.246 50 30 JKEALN CC1=NN(c2nc(-c3ccc(C)cc3)cs2)C(=O)C1=NNc1ccc(Oc2ccccc2)cc1 ZINC000100149811 569754002 /nfs/dbraw/zinc/75/40/02/569754002.db2.gz NHSHEJRDMOJXSB-OLFWJLLRSA-N 0 2 467.554 6.101 50 30 JKEALN CCOC(=O)c1sc(N=CC2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2C)c(C#N)c1C ZINC000100207797 569755318 /nfs/dbraw/zinc/75/53/18/569755318.db2.gz OBUVAUZGBYJATF-JYRVWZFOSA-N 0 2 497.791 5.784 50 30 JKEALN CCOC(=O)c1sc(N=Cc2c(C)[nH]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)c(C#N)c1C ZINC000100207797 569755316 /nfs/dbraw/zinc/75/53/16/569755316.db2.gz OBUVAUZGBYJATF-JYRVWZFOSA-N 0 2 497.791 5.784 50 30 JKEALN Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000100553769 569764249 /nfs/dbraw/zinc/76/42/49/569764249.db2.gz HQPLYJAGWCGFDV-OAQYLSRUSA-N 0 2 490.386 5.568 50 30 JKEALN Cc1[nH]n(-c2ncc(-c3ccc(Cl)cc3)s2)c(=O)c1[C@@H](c1ccc(Cl)cc1)C(C#N)C#N ZINC000100553773 569764310 /nfs/dbraw/zinc/76/43/10/569764310.db2.gz FPGNZUBEOPRKFS-NRFANRHFSA-N 0 2 480.380 6.112 50 30 JKEALN O=C(C[C@H]1S/C(=N\c2nccs2)N(c2ccccc2)C1=O)Nc1ccc(Br)cc1 ZINC000100881421 569774056 /nfs/dbraw/zinc/77/40/56/569774056.db2.gz REXIYBZKTCPYOE-UVPKWBSNSA-N 0 2 487.404 5.071 50 30 JKEALN Cc1ccc(/N=C2/SC(CC(=O)Nc3ccccc3)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000101379566 569795281 /nfs/dbraw/zinc/79/52/81/569795281.db2.gz MFRIGXQZFJKIOA-BGVLTHFVSA-N 0 2 482.609 5.679 50 30 JKEALN Cc1ccc(/N=C2/S[C@H](CC(=O)Nc3ccccc3)C(=O)N2CCc2c[nH]c3ccccc23)cc1 ZINC000101379566 569795282 /nfs/dbraw/zinc/79/52/82/569795282.db2.gz MFRIGXQZFJKIOA-BGVLTHFVSA-N 0 2 482.609 5.679 50 30 JKEALN O=C(NS(=O)(=O)c1cnccc1Nc1cc(Cl)cc(Cl)c1)c1ccc(Cl)cc1 ZINC000039931917 569812404 /nfs/dbraw/zinc/81/24/04/569812404.db2.gz BIXSYSOSBXZLPC-UHFFFAOYSA-N 0 2 456.738 5.479 50 30 JKEALN C[C@]12CC[C@H]3[C@@H](CC[C@H]4CCCC[C@@]43C)[C@@H]1CC[C@]2(O)C/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000118932122 569863974 /nfs/dbraw/zinc/86/39/74/569863974.db2.gz COCUESNLFPKATM-RHRPFTSUSA-N 0 2 454.611 5.883 50 30 JKEALN CC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C(=O)CC(=O)C=Cc3ccccc3)c(O)cc21 ZINC000207642433 569874757 /nfs/dbraw/zinc/87/47/57/569874757.db2.gz DTGFTOQTSMTSQZ-KAMYIIQDSA-N 0 2 451.522 6.011 50 30 JKEALN CC(=O)c1c(C)n(-c2ccc(C)cc2)c2cc(C(=O)C=C(O)C=Cc3ccccc3)c(O)cc12 ZINC000207642433 569874758 /nfs/dbraw/zinc/87/47/58/569874758.db2.gz DTGFTOQTSMTSQZ-KAMYIIQDSA-N 0 2 451.522 6.011 50 30 JKEALN C#Cc1cccc(N=C2SC(CC(=O)Nc3cccc(Cl)c3C)C(=O)N2Cc2cc(C)on2)c1 ZINC000252506436 570082368 /nfs/dbraw/zinc/08/23/68/570082368.db2.gz SXAFCKCNEVUMGM-JOCHJYFZSA-N 0 2 492.988 5.087 50 30 JKEALN C#Cc1cccc(N=C2S[C@H](CC(=O)Nc3cccc(Cl)c3C)C(=O)N2Cc2cc(C)on2)c1 ZINC000252506436 570082369 /nfs/dbraw/zinc/08/23/69/570082369.db2.gz SXAFCKCNEVUMGM-JOCHJYFZSA-N 0 2 492.988 5.087 50 30 JKEALN O=C(CC1SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O)Nc1cc(Cl)ccc1Cl ZINC000252596007 570084555 /nfs/dbraw/zinc/08/45/55/570084555.db2.gz CFHBYTOQRQRWDH-NRFANRHFSA-N 0 2 484.408 6.154 50 30 JKEALN O=C(C[C@@H]1SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O)Nc1cc(Cl)ccc1Cl ZINC000252596007 570084556 /nfs/dbraw/zinc/08/45/56/570084556.db2.gz CFHBYTOQRQRWDH-NRFANRHFSA-N 0 2 484.408 6.154 50 30 JKEALN O=C(CC1SC(=Nc2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccccc1[N+](=O)[O-] ZINC000252597076 570084641 /nfs/dbraw/zinc/08/46/41/570084641.db2.gz COXRRSPRZGFZBH-HSZRJFAPSA-N 0 2 488.569 5.188 50 30 JKEALN O=C(C[C@H]1SC(=Nc2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccccc1[N+](=O)[O-] ZINC000252597076 570084642 /nfs/dbraw/zinc/08/46/42/570084642.db2.gz COXRRSPRZGFZBH-HSZRJFAPSA-N 0 2 488.569 5.188 50 30 JKEALN Cc1ccc2oc(-c3ccc(C)c(N=Cc4cc(Cc5ccccc5)cc([N+](=O)[O-])c4O)c3)nc2c1 ZINC000252596557 570084680 /nfs/dbraw/zinc/08/46/80/570084680.db2.gz CKKUJXKOYNIKFF-UHFFFAOYSA-N 0 2 477.520 7.067 50 30 JKEALN CCn1c2ccccc2c2cc(N=C3SC(CC(=O)Nc4ccccc4)C(=O)N3C)ccc21 ZINC000252599709 570084906 /nfs/dbraw/zinc/08/49/06/570084906.db2.gz DKJZLGBOWOGDDO-HSZRJFAPSA-N 0 2 456.571 5.405 50 30 JKEALN CCn1c2ccccc2c2cc(N=C3S[C@H](CC(=O)Nc4ccccc4)C(=O)N3C)ccc21 ZINC000252599709 570084907 /nfs/dbraw/zinc/08/49/07/570084907.db2.gz DKJZLGBOWOGDDO-HSZRJFAPSA-N 0 2 456.571 5.405 50 30 JKEALN O=[N+]([O-])c1ccc(O)c(CN=Nc2nc(-c3ccccc3)cc(-c3ccc(Br)cc3)n2)c1 ZINC000252600706 570085022 /nfs/dbraw/zinc/08/50/22/570085022.db2.gz DTAGUMUDROXBPC-UHFFFAOYSA-N 0 2 490.317 5.633 50 30 JKEALN CCOc1ccc(NC(=O)CC2SC(=Nc3cccc(C(F)(F)F)c3)N(CC)C2=O)cc1 ZINC000252609314 570085868 /nfs/dbraw/zinc/08/58/68/570085868.db2.gz HRKAKLZPOBEHDX-GOSISDBHSA-N 0 2 465.497 5.084 50 30 JKEALN CCOc1ccc(NC(=O)C[C@H]2SC(=Nc3cccc(C(F)(F)F)c3)N(CC)C2=O)cc1 ZINC000252609314 570085869 /nfs/dbraw/zinc/08/58/69/570085869.db2.gz HRKAKLZPOBEHDX-GOSISDBHSA-N 0 2 465.497 5.084 50 30 JKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1)C1CCCCC1 ZINC000252622380 570087506 /nfs/dbraw/zinc/08/75/06/570087506.db2.gz NUCZQLXLTNVIID-INIZCTEOSA-N 0 2 451.390 5.162 50 30 JKEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1)C1CCCCC1 ZINC000252622380 570087510 /nfs/dbraw/zinc/08/75/10/570087510.db2.gz NUCZQLXLTNVIID-INIZCTEOSA-N 0 2 451.390 5.162 50 30 JKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc(F)cc1 ZINC000252622051 570087525 /nfs/dbraw/zinc/08/75/25/570087525.db2.gz NNNVUAZDSDXJEY-MRXNPFEDSA-N 0 2 452.433 5.025 50 30 JKEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc(F)cc1 ZINC000252622051 570087526 /nfs/dbraw/zinc/08/75/26/570087526.db2.gz NNNVUAZDSDXJEY-MRXNPFEDSA-N 0 2 452.433 5.025 50 30 JKEALN COc1ccc(C(C)=NN=C2NC(=O)C(CC(=O)Nc3cccc(Cl)c3Cl)S2)cc1 ZINC000252625114 570088174 /nfs/dbraw/zinc/08/81/74/570088174.db2.gz QDOUUEQOADNBAG-INIZCTEOSA-N 0 2 465.362 5.183 50 30 JKEALN COc1ccc(C(C)=NN=C2NC(=O)[C@H](CC(=O)Nc3cccc(Cl)c3Cl)S2)cc1 ZINC000252625114 570088175 /nfs/dbraw/zinc/08/81/75/570088175.db2.gz QDOUUEQOADNBAG-INIZCTEOSA-N 0 2 465.362 5.183 50 30 JKEALN C=CCSc1nnc(-c2ccccc2N=C(C(C)=O)c2c(Cl)cccc2Cl)c(=O)[nH]1 ZINC000252627259 570088646 /nfs/dbraw/zinc/08/86/46/570088646.db2.gz RQAAZIAKLINRMB-UHFFFAOYSA-N 0 2 459.358 5.539 50 30 JKEALN O=C(Nc1cccc(N=Cc2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1)c1cccc(Cl)c1 ZINC000252636917 570090014 /nfs/dbraw/zinc/09/00/14/570090014.db2.gz XNMLGKVDXVMGAU-UHFFFAOYSA-N 0 2 485.927 6.548 50 30 JKEALN O=C(CSc1nc2ccc(N=Cc3cc([N+](=O)[O-])ccc3O)cc2s1)Nc1ccccc1F ZINC000252642706 570090586 /nfs/dbraw/zinc/09/05/86/570090586.db2.gz ZONPAXZJFODFIZ-UHFFFAOYSA-N 0 2 482.518 5.531 50 30 JKEALN CCc1ccc(NC(=O)CSc2nc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3s2)cc1 ZINC000003094805 194225128 /nfs/dbraw/zinc/22/51/28/194225128.db2.gz ZVBVVMSBWNLAJC-DHRITJCHSA-N 0 2 492.582 5.954 50 30 JKEALN N#C[C@H](c1nc2ccccc2nc1Oc1cccc2ccccc21)S(=O)(=O)c1ccccc1 ZINC000003146880 194232338 /nfs/dbraw/zinc/23/23/38/194232338.db2.gz YTQZTASPTBBQKB-XMMPIXPASA-N 0 2 451.507 5.614 50 30 JKEALN O=C(Nc1cc(/N=C/c2cc([N+](=O)[O-])ccc2O)c(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000003150469 194232556 /nfs/dbraw/zinc/23/25/56/194232556.db2.gz UZMYOCVXJBEXSR-YSURURNPSA-N 0 2 464.692 6.264 50 30 JKEALN CCOC(=O)c1cnc(SCc2ccccc2)nc1C(C#N)c1nc(-c2ccc(C)cc2)cs1 ZINC000003189987 194236682 /nfs/dbraw/zinc/23/66/82/194236682.db2.gz VXZIKLZSYIXWJD-HXUWFJFHSA-N 0 2 486.622 6.033 50 30 JKEALN CCOC(=O)c1cnc(SCc2ccccc2)nc1[C@@H](C#N)c1nc(-c2ccc(C)cc2)cs1 ZINC000003189987 194236685 /nfs/dbraw/zinc/23/66/85/194236685.db2.gz VXZIKLZSYIXWJD-HXUWFJFHSA-N 0 2 486.622 6.033 50 30 JKEALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccccc1C#N ZINC000004209137 194384667 /nfs/dbraw/zinc/38/46/67/194384667.db2.gz CGZOZRXUAXDFMP-OEAKJJBVSA-N 0 2 481.508 5.351 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1F ZINC000102438128 130132032 /nfs/dbraw/zinc/13/20/32/130132032.db2.gz SWETWLIZSGTZEL-SJNBJEQYSA-N 0 2 467.418 6.027 50 30 JKEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000102519253 130172239 /nfs/dbraw/zinc/17/22/39/130172239.db2.gz USABJSWFBRBGDT-SELCWUDQSA-N 0 2 463.704 5.570 50 30 JKEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000102519261 130172292 /nfs/dbraw/zinc/17/22/92/130172292.db2.gz USABJSWFBRBGDT-GHNGSUTGSA-N 0 2 463.704 5.570 50 30 JKEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2ccco2)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102548126 130202129 /nfs/dbraw/zinc/20/21/29/130202129.db2.gz WJKOFGVMZDRSOV-LFVOPCPISA-N 0 2 462.716 5.862 50 30 JKEALN O=C1C(=O)N(Cc2cccnc2)[C@H](c2ccccc2)C1=C(O)c1ccc(OCc2ccccc2)cc1 ZINC000102550122 130203293 /nfs/dbraw/zinc/20/32/93/130203293.db2.gz FKBLRXNRXMTXJQ-UUALVTFQSA-N 0 2 476.532 5.283 50 30 JKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)[C@H]2c2ccco2)o1 ZINC000102557989 130207362 /nfs/dbraw/zinc/20/73/62/130207362.db2.gz XHVBFTGSNIODPD-WOOAAIBNSA-N 0 2 493.566 5.260 50 30 JKEALN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102797340 130306089 /nfs/dbraw/zinc/30/60/89/130306089.db2.gz CUUGWRAFRMGRDD-GHNGSUTGSA-N 0 2 490.368 5.178 50 30 JKEALN CCCCCCCCCn1c2ccccc2c(O)c(C(=O)Nc2nc3ccc(C)cc3s2)c1=O ZINC000002597778 520031910 /nfs/dbraw/zinc/03/19/10/520031910.db2.gz VKWXMJMEBOHGPK-UHFFFAOYSA-N 0 2 477.630 6.628 50 30 JKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc4c(c3)OCO4)N(CC)C2=O)cc1 ZINC000009850901 520105859 /nfs/dbraw/zinc/10/58/59/520105859.db2.gz BPMGRHROUBYNQN-WNMDNWPKSA-N 0 2 497.617 5.355 50 30 JKEALN CCCCCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc4c(c3)OCO4)N(CC)C2=O)cc1 ZINC000009850901 520105875 /nfs/dbraw/zinc/10/58/75/520105875.db2.gz BPMGRHROUBYNQN-WNMDNWPKSA-N 0 2 497.617 5.355 50 30 JKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N\c3ccc4c(c3)OCO4)N(CC)C2=O)cc1 ZINC000009850902 520106541 /nfs/dbraw/zinc/10/65/41/520106541.db2.gz BPMGRHROUBYNQN-PQHDRGKASA-N 0 2 497.617 5.355 50 30 JKEALN CCCCCCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc4c(c3)OCO4)N(CC)C2=O)cc1 ZINC000009850902 520106551 /nfs/dbraw/zinc/10/65/51/520106551.db2.gz BPMGRHROUBYNQN-PQHDRGKASA-N 0 2 497.617 5.355 50 30 JKEALN CCCCOC(=O)C1=C(C)NC2=C(C(=O)C[C@H](c3ccccc3)C2)[C@H]1c1ccc(O)c([N+](=O)[O-])c1 ZINC000019832198 520702096 /nfs/dbraw/zinc/70/20/96/520702096.db2.gz IIKWPVBIIQPWRD-CLOONOSVSA-N 0 2 476.529 5.005 50 30 JKEALN CCOC(=O)c1c(/N=C/c2cc(Br)c(O)c(Br)c2)sc2c1CCCC2 ZINC000003668400 521374163 /nfs/dbraw/zinc/37/41/63/521374163.db2.gz OSKKDVXTIOWJAP-ZVBGSRNCSA-N 0 2 487.213 5.785 50 30 JKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)c1 ZINC000009850776 521388233 /nfs/dbraw/zinc/38/82/33/521388233.db2.gz JZUGBIIGQBTOHR-AQTDBHCXSA-N 0 2 483.590 5.446 50 30 JKEALN CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(Cc3cccs3)C2=O)c1 ZINC000009850776 521388252 /nfs/dbraw/zinc/38/82/52/521388252.db2.gz JZUGBIIGQBTOHR-AQTDBHCXSA-N 0 2 483.590 5.446 50 30 JKEALN CCOc1cccc(NC(=O)CC2S/C(=N\c3ccc(OC)cc3)N(Cc3cccs3)C2=O)c1 ZINC000009850431 521388522 /nfs/dbraw/zinc/38/85/22/521388522.db2.gz AVJUCHLVVJWBCF-YMVPSHTBSA-N 0 2 495.626 5.316 50 30 JKEALN CCOc1cccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(OC)cc3)N(Cc3cccs3)C2=O)c1 ZINC000009850431 521388535 /nfs/dbraw/zinc/38/85/35/521388535.db2.gz AVJUCHLVVJWBCF-YMVPSHTBSA-N 0 2 495.626 5.316 50 30 JKEALN CCN1C(=O)C[C@H](C(=O)Nc2ccc(C)cc2C)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000009763363 521523610 /nfs/dbraw/zinc/52/36/10/521523610.db2.gz NCVRNTYKRZMTFR-PJXFJRINSA-N 0 2 466.390 5.296 50 30 JKEALN COc1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)cc1 ZINC000009851170 524523078 /nfs/dbraw/zinc/52/30/78/524523078.db2.gz COSLZKARROZTBK-SBGXGKRISA-N 0 2 477.561 5.037 50 30 JKEALN COc1ccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)cc1 ZINC000009851170 524523086 /nfs/dbraw/zinc/52/30/86/524523086.db2.gz COSLZKARROZTBK-SBGXGKRISA-N 0 2 477.561 5.037 50 30 JKEALN Cc1cccc2oc(-c3cc(/N=C/c4c(C)c(Cl)c(C)c(Br)c4O)ccc3O)nc21 ZINC000003083414 524994940 /nfs/dbraw/zinc/99/49/40/524994940.db2.gz KUCCXOYJAVGMMD-NSKAYECMSA-N 0 2 485.765 6.998 50 30 JKEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)c(OC)c1 ZINC000009359476 525215990 /nfs/dbraw/zinc/21/59/90/525215990.db2.gz UPAJZNFCZMYQMN-YZGDDWERSA-N 0 2 455.510 5.195 50 30 JKEALN COc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)c(OC)c1 ZINC000009374208 525382952 /nfs/dbraw/zinc/38/29/52/525382952.db2.gz UPAJZNFCZMYQMN-UMEWRJQLSA-N 0 2 455.510 5.195 50 30 JKEALN Cc1cc2nc(-c3cc(/N=C/c4cc(Cl)cc(Br)c4O)ccc3O)oc2cc1C ZINC000012285427 525666744 /nfs/dbraw/zinc/66/67/44/525666744.db2.gz PFFRWUBHZMNAEW-KIBLKLHPSA-N 0 2 471.738 6.689 50 30 JKEALN Cc1ccc(/N=C2\S/C(=C/c3cc(Br)c(O)c(Br)c3)C(=O)N2C)cc1 ZINC000009833746 525970727 /nfs/dbraw/zinc/97/07/27/525970727.db2.gz VPZKUDUGEJLFFR-BTXRRSKUSA-N 0 2 482.197 5.459 50 30 JKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@H]2c2ccco2)o1 ZINC000009436629 526031239 /nfs/dbraw/zinc/03/12/39/526031239.db2.gz MOYOAIJLHVXENO-SFHVURJKSA-N 0 2 479.539 5.108 50 30 JKEALN COc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)c1 ZINC000009846447 526182705 /nfs/dbraw/zinc/18/27/05/526182705.db2.gz BDFXTBSNAVUPBZ-SBGXGKRISA-N 0 2 477.561 5.037 50 30 JKEALN COc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCc3ccc(F)cc3)C2=O)c1 ZINC000009846447 526182714 /nfs/dbraw/zinc/18/27/14/526182714.db2.gz BDFXTBSNAVUPBZ-SBGXGKRISA-N 0 2 477.561 5.037 50 30 JKEALN Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)C=Cc4ccccc4)[C@H]3c3cccc(O)c3)sc2c1 ZINC000016736710 526250726 /nfs/dbraw/zinc/25/07/26/526250726.db2.gz MYHUOTFGMQAZGS-CYNGKWMKSA-N 0 2 468.534 5.493 50 30 JKEALN O=C(C1=C(O)C(=O)N(c2nccs2)[C@@H]1c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1 ZINC000009763883 526271287 /nfs/dbraw/zinc/27/12/87/526271287.db2.gz LEDWWOKLVRIRSV-MRXNPFEDSA-N 0 2 465.745 5.886 50 30 JKEALN Cc1csc(C(C#N)C(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccccc2)n1 ZINC000009586609 526400815 /nfs/dbraw/zinc/40/08/15/526400815.db2.gz OJIZINPFTXSCLU-FQEVSTJZSA-N 0 2 462.575 5.471 50 30 JKEALN Cc1csc([C@@H](C#N)C(=O)CSc2ncc(-c3ccc(F)cc3)n2Cc2ccccc2)n1 ZINC000009586609 526400824 /nfs/dbraw/zinc/40/08/24/526400824.db2.gz OJIZINPFTXSCLU-FQEVSTJZSA-N 0 2 462.575 5.471 50 30 JKEALN Cc1csc(C(C#N)C(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)n1 ZINC000009466504 526400880 /nfs/dbraw/zinc/40/08/80/526400880.db2.gz SXETXQREBPDHCN-KRWDZBQOSA-N 0 2 486.544 5.837 50 30 JKEALN Cc1csc([C@@H](C#N)C(=O)CSc2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)n1 ZINC000009466504 526400885 /nfs/dbraw/zinc/40/08/85/526400885.db2.gz SXETXQREBPDHCN-KRWDZBQOSA-N 0 2 486.544 5.837 50 30 JKEALN Cc1csc(C(C#N)C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)n1 ZINC000009125095 526427093 /nfs/dbraw/zinc/42/70/93/526427093.db2.gz XGNKGFGGWRYXSQ-QGZVFWFLSA-N 0 2 452.992 5.472 50 30 JKEALN Cc1csc([C@H](C#N)C(=O)CSc2nc3cc(Cl)ccc3n2Cc2ccccc2)n1 ZINC000009125095 526427098 /nfs/dbraw/zinc/42/70/98/526427098.db2.gz XGNKGFGGWRYXSQ-QGZVFWFLSA-N 0 2 452.992 5.472 50 30 JKEALN Cc1csc(C(C#N)C(=O)CSc2nnc(SCc3cccc4ccccc43)s2)n1 ZINC000009244957 526427447 /nfs/dbraw/zinc/42/74/47/526427447.db2.gz VFGNTDXCSVWAKK-QGZVFWFLSA-N 0 2 468.654 5.717 50 30 JKEALN Cc1csc([C@H](C#N)C(=O)CSc2nnc(SCc3cccc4ccccc43)s2)n1 ZINC000009244957 526427450 /nfs/dbraw/zinc/42/74/50/526427450.db2.gz VFGNTDXCSVWAKK-QGZVFWFLSA-N 0 2 468.654 5.717 50 30 JKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc(Cl)cc1 ZINC000009044982 526824735 /nfs/dbraw/zinc/82/47/35/526824735.db2.gz HKKWGSGXLANLIY-GOSISDBHSA-N 0 2 454.866 5.465 50 30 JKEALN O=C1/C(=C/c2cccc(Oc3ccccc3)c2)SC(=S)N1/N=C/c1cc([N+](=O)[O-])ccc1O ZINC000015686641 526941555 /nfs/dbraw/zinc/94/15/55/526941555.db2.gz RQBKRRJBANJIAI-OUYRRDMPSA-N 0 2 477.523 5.328 50 30 JKEALN O=C(CC1S/C(=N\c2ccc(Cl)cc2)N(CCc2ccc(F)cc2)C1=O)Nc1ccccc1 ZINC000009849987 527144765 /nfs/dbraw/zinc/14/47/65/527144765.db2.gz NCHUXARRXJUERJ-DCBAJMHUSA-N 0 2 481.980 5.682 50 30 JKEALN O=C(C[C@@H]1S/C(=N\c2ccc(Cl)cc2)N(CCc2ccc(F)cc2)C1=O)Nc1ccccc1 ZINC000009849987 527144769 /nfs/dbraw/zinc/14/47/69/527144769.db2.gz NCHUXARRXJUERJ-DCBAJMHUSA-N 0 2 481.980 5.682 50 30 JKEALN O=S(=O)(N=C(Nc1cc(Cl)c(O)c(Cl)c1Cl)c1ccccc1)c1ccccc1 ZINC000015223344 527158913 /nfs/dbraw/zinc/15/89/13/527158913.db2.gz UECHFJSJKVWKFR-UHFFFAOYSA-N 0 2 455.750 5.600 50 30 JKEALN O=C(CC1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccccc1[N+](=O)[O-] ZINC000015162719 527185642 /nfs/dbraw/zinc/18/56/42/527185642.db2.gz COXRRSPRZGFZBH-SKWYYERQSA-N 0 2 488.569 5.188 50 30 JKEALN O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccccc1[N+](=O)[O-] ZINC000015162719 527185647 /nfs/dbraw/zinc/18/56/47/527185647.db2.gz COXRRSPRZGFZBH-SKWYYERQSA-N 0 2 488.569 5.188 50 30 JKEALN O=C(CC1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000009846368 527186054 /nfs/dbraw/zinc/18/60/54/527186054.db2.gz KXIDFHIRVSBESJ-SBGXGKRISA-N 0 2 461.562 5.419 50 30 JKEALN O=C(C[C@H]1S/C(=N\c2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccc(F)cc1 ZINC000009846368 527186062 /nfs/dbraw/zinc/18/60/62/527186062.db2.gz KXIDFHIRVSBESJ-SBGXGKRISA-N 0 2 461.562 5.419 50 30 JKEALN O=S(=O)(N/N=C/c1cc(Cl)cc(Cl)c1O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000008637147 527203507 /nfs/dbraw/zinc/20/35/07/527203507.db2.gz WPUAWCBVGQKJDD-GFXGDVFHSA-N 0 2 481.201 5.049 50 30 JKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2ccc(Cc3ccc(/N=C/c4cc([N+](=O)[O-])ccc4O)cc3)cc2)c1 ZINC000015772490 527369921 /nfs/dbraw/zinc/36/99/21/527369921.db2.gz IXFWLFGPYOVAEA-LPHFKDDMSA-N 0 2 496.479 6.006 50 30 JKEALN Cc1nn(-c2ccccc2)c2c1[C@@H](c1cc(Cl)cc([N+](=O)[O-])c1O)C1=C(CC(C)(C)CC1=O)N2 ZINC000015912810 527553996 /nfs/dbraw/zinc/55/39/96/527553996.db2.gz CCOAPWFXUVFTDU-OAQYLSRUSA-N 0 2 478.936 5.649 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000009379765 527630352 /nfs/dbraw/zinc/63/03/52/527630352.db2.gz HYIGONJPEUWYJR-PZVJUEDKSA-N 0 2 494.425 5.796 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@H]1c1ccccc1F ZINC000009357924 527630404 /nfs/dbraw/zinc/63/04/04/527630404.db2.gz XTRWDAGZJMWUSW-ZVQQDINOSA-N 0 2 467.418 6.027 50 30 JKEALN O=C(C=CNc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Cl)c(Cl)c1 ZINC000015836681 527652542 /nfs/dbraw/zinc/65/25/42/527652542.db2.gz PGXLKDIIXLAVQV-QXMHVHEDSA-N 0 2 499.379 5.546 50 30 JKEALN O=C(C=CNc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc2ccccc2c1 ZINC000015837057 527652553 /nfs/dbraw/zinc/65/25/53/527652553.db2.gz OLIHAVNCGOZICM-NXVVXOECSA-N 0 2 480.549 5.392 50 30 JKEALN O=C(/C=C\c1cc(Br)c(O)c(Br)c1)c1cccc(C(F)(F)F)c1 ZINC000033663828 527653682 /nfs/dbraw/zinc/65/36/82/527653682.db2.gz IYRCIQLLEBLKJH-PLNGDYQASA-N 0 2 450.048 5.832 50 30 JKEALN CC/N=C1/SC(CC(=O)Nc2ccc(Br)cc2)C(=O)N1C1CCCCCCC1 ZINC000102444694 535266806 /nfs/dbraw/zinc/26/68/06/535266806.db2.gz DQKGHDSKOFWGNM-MLSMKVKPSA-N 0 2 466.445 5.211 50 30 JKEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccc(Br)cc2)C(=O)N1C1CCCCCCC1 ZINC000102444694 535266819 /nfs/dbraw/zinc/26/68/19/535266819.db2.gz DQKGHDSKOFWGNM-MLSMKVKPSA-N 0 2 466.445 5.211 50 30 JKEALN CCOc1ccc([C@@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2ccc(OC)cc2)C3)cc1OC ZINC000000681790 553754058 /nfs/dbraw/zinc/75/40/58/553754058.db2.gz VPIVXYCDUKJDGZ-WRONEBCDSA-N 0 2 470.569 6.082 50 30 JKEALN CCOc1ccccc1[C@H]1CC(=O)C2C(=Nc3ccccc3N(C(=O)CC)[C@H]2c2ccc(OC)cc2)C1 ZINC000000681811 553754112 /nfs/dbraw/zinc/75/41/12/553754112.db2.gz ATPUWYIQMHFFMZ-UKPGIYTDSA-N 0 2 496.607 6.405 50 30 JKEALN CCOc1ccccc1[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N(C(=O)CC)[C@H]2c1ccc(OC)cc1 ZINC000000681811 553754114 /nfs/dbraw/zinc/75/41/14/553754114.db2.gz ATPUWYIQMHFFMZ-UKPGIYTDSA-N 0 2 496.607 6.405 50 30 JKEALN COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N[C@@H]3c2ccc(OC(C)=O)c(OC)c2)cc1 ZINC000000681847 553754144 /nfs/dbraw/zinc/75/41/44/553754144.db2.gz YSUWCPMPMHZNAB-AFJIDDCJSA-N 0 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Cc1c(Cl)cccc1/N=C1/SC(CC(=O)Nc2cccc(Cl)c2Cl)C(=O)N1C ZINC000001415937 553969499 /nfs/dbraw/zinc/96/94/99/553969499.db2.gz DINZKRXFVOSGLQ-CDTGLVORSA-N 0 2 456.782 5.545 50 30 JKEALN Cc1c(Cl)cccc1/N=C1/S[C@@H](CC(=O)Nc2cccc(Cl)c2Cl)C(=O)N1C ZINC000001415937 553969504 /nfs/dbraw/zinc/96/95/04/553969504.db2.gz DINZKRXFVOSGLQ-CDTGLVORSA-N 0 2 456.782 5.545 50 30 JKEALN O=C(Nc1cccc(/N=C/c2cc(Cc3ccccc3)cc([N+](=O)[O-])c2O)c1)c1ccccc1Cl ZINC000001947768 554006177 /nfs/dbraw/zinc/00/61/77/554006177.db2.gz VYSPEOPEGMNWGL-STBIYBPSSA-N 0 2 485.927 6.548 50 30 JKEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1cccc(NC(=O)c2ccccc2Cl)c1 ZINC000001958434 554007875 /nfs/dbraw/zinc/00/78/75/554007875.db2.gz BIFYSMRMAMRGFH-OPEKNORGSA-N 0 2 458.301 6.227 50 30 JKEALN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc3ccccc3nc2Nc2cccc(Cl)c2)cc1 ZINC000002217464 554098717 /nfs/dbraw/zinc/09/87/17/554098717.db2.gz FVKNGDQHVZDXOC-UHFFFAOYSA-N 0 2 467.938 5.436 50 30 JKEALN COc1ccc(-c2nc(SCC(=O)N(c3ccccc3)c3ccccc3)[nH]c(=O)c2C#N)cc1 ZINC000002745883 554323738 /nfs/dbraw/zinc/32/37/38/554323738.db2.gz NIDNGBBAEWGUAH-UHFFFAOYSA-N 0 2 468.538 5.186 50 30 JKEALN O=C(CC1S/C(=N\N=C2CCCCCCC2)NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000008385363 554568679 /nfs/dbraw/zinc/56/86/79/554568679.db2.gz NXKWQIDROBYMPS-INIZCTEOSA-N 0 2 474.936 5.375 50 30 JKEALN O=C(C[C@@H]1S/C(=N\N=C2CCCCCCC2)NC1=O)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000008385363 554568682 /nfs/dbraw/zinc/56/86/82/554568682.db2.gz NXKWQIDROBYMPS-INIZCTEOSA-N 0 2 474.936 5.375 50 30 JKEALN Cc1cc(C)c(C#N)c(Sc2ccccc2NS(=O)(=O)c2cc(Cl)ccc2Cl)n1 ZINC000008782226 554679434 /nfs/dbraw/zinc/67/94/34/554679434.db2.gz OXSKZXZXSFTWEJ-UHFFFAOYSA-N 0 2 464.399 5.829 50 30 JKEALN CCOc1ccc(NN=C2C(=O)N(c3nc(-c4ccc(Br)cc4)cs3)N=C2C)cc1 ZINC000008916037 554810276 /nfs/dbraw/zinc/81/02/76/554810276.db2.gz UCJXQUJGYUVCKA-NCELDCMTSA-N 0 2 484.379 5.162 50 30 JKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3cccc(C)c3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000009601078 555424973 /nfs/dbraw/zinc/42/49/73/555424973.db2.gz ZKJFHDXYAYRVKT-PNJMJVHGSA-N 0 2 494.016 5.818 50 30 JKEALN COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc(C)c3)C(=O)N2Cc2ccc(Cl)cc2)cc1 ZINC000009601078 555424977 /nfs/dbraw/zinc/42/49/77/555424977.db2.gz ZKJFHDXYAYRVKT-PNJMJVHGSA-N 0 2 494.016 5.818 50 30 JKEALN CCCCN1C(=O)C[C@@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000013689083 555582597 /nfs/dbraw/zinc/58/25/97/555582597.db2.gz KTOJBESKUWHFCH-OEJOWEAXSA-N 0 2 484.380 5.599 50 30 JKEALN CC1(C)CC2=C(C(=O)C1)[C@@](Nc1nc3ccccc3s1)(C(F)(F)F)C(=O)N2Cc1ccco1 ZINC000020069646 555626550 /nfs/dbraw/zinc/62/65/50/555626550.db2.gz GZFQORNMDBTKJU-QFIPXVFZSA-N 0 2 475.492 5.288 50 30 JKEALN CC1(C)CC2=C(C(=O)C1)[C@](Nc1nc3ccccc3s1)(C(F)(F)F)C(=O)N2Cc1ccccc1 ZINC000020069753 555626928 /nfs/dbraw/zinc/62/69/28/555626928.db2.gz ZZUDOOASJOIYMJ-XMMPIXPASA-N 0 2 485.531 5.695 50 30 JKEALN Cc1ccc(NC(=O)CC2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1Cl ZINC000013880246 555638928 /nfs/dbraw/zinc/63/89/28/555638928.db2.gz BBZNVGQLSRAODU-DCBAJMHUSA-N 0 2 481.980 5.948 50 30 JKEALN Cc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1Cl ZINC000013880246 555638932 /nfs/dbraw/zinc/63/89/32/555638932.db2.gz BBZNVGQLSRAODU-DCBAJMHUSA-N 0 2 481.980 5.948 50 30 JKEALN CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)C1=NNc1ccc(Oc2ccccc2)cc1 ZINC000013894793 555642561 /nfs/dbraw/zinc/64/25/61/555642561.db2.gz IBOPPADYZDEOFV-FAJYDZGRSA-N 0 2 487.972 6.446 50 30 JKEALN CC1=NN(c2ncc(-c3ccc(Cl)cc3)s2)C(=O)C1=NNc1ccc(Oc2ccccc2)cc1 ZINC000013943069 555654459 /nfs/dbraw/zinc/65/44/59/555654459.db2.gz HIXMTHIVZKCWCB-FAJYDZGRSA-N 0 2 487.972 6.446 50 30 JKEALN Cc1ccc(C)c(NC(=O)[C@@H](C)Sc2nc(-c3ccc(C(C)(C)C)cc3)c(C#N)c(=O)[nH]2)c1 ZINC000015859790 556031018 /nfs/dbraw/zinc/03/10/18/556031018.db2.gz PTZCYEBQMGZNIE-QGZVFWFLSA-N 0 2 460.603 5.755 50 30 JKEALN COc1ccccc1NS(=O)(=O)c1ccc(N=NC2CCC(C(C)(C)C)CC2)c([N+](=O)[O-])c1 ZINC000012561335 556054418 /nfs/dbraw/zinc/05/44/18/556054418.db2.gz IMBABAXMNLPYAX-UHFFFAOYSA-N 0 2 474.583 5.408 50 30 JKEALN N#Cc1cc(C(=O)c2cc(Br)ccc2O)cn(-c2ccccc2Oc2ccccc2)c1=O ZINC000015910653 556064536 /nfs/dbraw/zinc/06/45/36/556064536.db2.gz SXOYYOZIIKJNFE-UHFFFAOYSA-N 0 2 487.309 5.201 50 30 JKEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)n1 ZINC000012568610 556069414 /nfs/dbraw/zinc/06/94/14/556069414.db2.gz XIZOXZQPYSSLKH-INIZCTEOSA-N 0 2 458.012 5.447 50 30 JKEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccccc3Cl)n2C2CCCC2)n1 ZINC000012568610 556069420 /nfs/dbraw/zinc/06/94/20/556069420.db2.gz XIZOXZQPYSSLKH-INIZCTEOSA-N 0 2 458.012 5.447 50 30 JKEALN C=CC/N=C1/SC(CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C1CCCCCC1 ZINC000017085119 556215677 /nfs/dbraw/zinc/21/56/77/556215677.db2.gz QEWFBZFYXKAULU-QAYQYMSWSA-N 0 2 454.423 5.531 50 30 JKEALN C=CC/N=C1/S[C@@H](CC(=O)Nc2ccc(Cl)c(Cl)c2)C(=O)N1C1CCCCCC1 ZINC000017085119 556215684 /nfs/dbraw/zinc/21/56/84/556215684.db2.gz QEWFBZFYXKAULU-QAYQYMSWSA-N 0 2 454.423 5.531 50 30 JKEALN CCCC/N=C1/SC(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(=O)N1CCCC ZINC000018077983 556284515 /nfs/dbraw/zinc/28/45/15/556284515.db2.gz VZICSZFKLKPOCG-DFVMWDSZSA-N 0 2 463.953 5.588 50 30 JKEALN CCCC/N=C1/S[C@@H](CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)C(=O)N1CCCC ZINC000018077983 556284518 /nfs/dbraw/zinc/28/45/18/556284518.db2.gz VZICSZFKLKPOCG-DFVMWDSZSA-N 0 2 463.953 5.588 50 30 JKEALN Cc1c(Cl)cccc1NC(=O)CC1SC(=NN=Cc2ccc(Cl)cc2Cl)NC1=O ZINC000018193146 556301592 /nfs/dbraw/zinc/30/15/92/556301592.db2.gz YPHAKNIGOVLDOK-DVJAICMQSA-N 0 2 469.781 5.746 50 30 JKEALN Cc1c(Cl)cccc1NC(=O)C[C@H]1SC(=NN=Cc2ccc(Cl)cc2Cl)NC1=O ZINC000018193146 556301594 /nfs/dbraw/zinc/30/15/94/556301594.db2.gz YPHAKNIGOVLDOK-DVJAICMQSA-N 0 2 469.781 5.746 50 30 JKEALN Cc1ccc(NC(=O)CC2S/C(=N/N(/C=C/c3ccc(Cl)cc3)C(C)(C)C)NC2=O)c(C)c1 ZINC000030750521 556370899 /nfs/dbraw/zinc/37/08/99/556370899.db2.gz WGMDMPXUENDGLZ-JNCYCUAHSA-N 0 2 485.053 5.559 50 30 JKEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N/N(/C=C/c3ccc(Cl)cc3)C(C)(C)C)NC2=O)c(C)c1 ZINC000030750521 556370901 /nfs/dbraw/zinc/37/09/01/556370901.db2.gz WGMDMPXUENDGLZ-JNCYCUAHSA-N 0 2 485.053 5.559 50 30 JKEALN CCn1c2ccccc2c2cc(/N=C3/SC(CC(=O)Nc4ccccc4)C(=O)N3C)ccc21 ZINC000061878139 563209596 /nfs/dbraw/zinc/20/95/96/563209596.db2.gz DKJZLGBOWOGDDO-GYRUEZOASA-N 0 2 456.571 5.405 50 30 JKEALN CCn1c2ccccc2c2cc(/N=C3/S[C@@H](CC(=O)Nc4ccccc4)C(=O)N3C)ccc21 ZINC000061878139 563209597 /nfs/dbraw/zinc/20/95/97/563209597.db2.gz DKJZLGBOWOGDDO-GYRUEZOASA-N 0 2 456.571 5.405 50 30 JKEALN CCCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3CC)CC1 ZINC000097951392 569747454 /nfs/dbraw/zinc/74/74/54/569747454.db2.gz XBCQCBXXOBTNFP-UHFFFAOYSA-N 0 2 487.616 5.038 50 30 JKEALN CCCCCCCCS(=O)(=O)CCCCOC(=O)NC(=O)c1ccc(C(F)(F)F)cc1 ZINC000098006108 569749483 /nfs/dbraw/zinc/74/94/83/569749483.db2.gz WKXNDEXXNFNUBF-UHFFFAOYSA-N 0 2 465.534 5.127 50 30 JKEALN Cc1onc(C(=O)Nc2c(F)c(F)c(F)c(F)c2F)c1COc1cccc(C(F)(F)F)c1 ZINC000098046153 569749924 /nfs/dbraw/zinc/74/99/24/569749924.db2.gz XCYWJNGLGQSJNU-UHFFFAOYSA-N 0 2 466.284 5.529 50 30 JKEALN COc1ccc(-c2csc(-n3[nH]c(C)c([C@H](c4ccc(Cl)cc4)C(C#N)C#N)c3=O)n2)cc1 ZINC000100006148 569751266 /nfs/dbraw/zinc/75/12/66/569751266.db2.gz NFAJWLHQVZRVDI-FGZHOGPDSA-N 0 2 475.961 5.258 50 30 JKEALN COc1ccc(-c2csc(N3N=C(c4ccccc4)C(=NNc4c(C)cc(C)cc4C)C3=O)n2)cc1 ZINC000100006037 569751294 /nfs/dbraw/zinc/75/12/94/569751294.db2.gz SLVCJORDFLSADD-ZXPTYKNPSA-N 0 2 495.608 5.963 50 30 JKEALN CC1=NN(c2nc(-c3cccc([N+](=O)[O-])c3)cs2)C(=O)C1=NNc1ccc(Oc2ccccc2)cc1 ZINC000100149808 569753996 /nfs/dbraw/zinc/75/39/96/569753996.db2.gz IOWKBSFUPZJFQI-WEMUOSSPSA-N 0 2 498.524 5.701 50 30 JKEALN CC1=NN(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)C1=NNc1ccc(Oc2ccccc2)cc1 ZINC000100527865 569763909 /nfs/dbraw/zinc/76/39/09/569763909.db2.gz IBOPPADYZDEOFV-BYNJWEBRSA-N 0 2 487.972 6.446 50 30 JKEALN C=CCn1c2ccccc2c(O)c(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1=O ZINC000100658411 569766253 /nfs/dbraw/zinc/76/62/53/569766253.db2.gz MYXBCJHSQMRIFQ-UHFFFAOYSA-N 0 2 467.550 5.731 50 30 JKEALN CCCCCCCn1c(=O)c(C(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)c(O)c2ccccc21 ZINC000100705613 569767187 /nfs/dbraw/zinc/76/71/87/569767187.db2.gz FXKKZJXXCZZBKJ-UHFFFAOYSA-N 0 2 496.032 6.707 50 30 JKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1cccc(Br)c1 ZINC000101101549 569782907 /nfs/dbraw/zinc/78/29/07/569782907.db2.gz ULOSAJYWBLDRGH-SELCWUDQSA-N 0 2 499.317 5.417 50 30 JKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccc(Br)c1 ZINC000101101550 569782926 /nfs/dbraw/zinc/78/29/26/569782926.db2.gz ULOSAJYWBLDRGH-GHNGSUTGSA-N 0 2 499.317 5.417 50 30 JKEALN Cc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1sc2c(c1C#N)CCC2 ZINC000101122258 569783557 /nfs/dbraw/zinc/78/35/57/569783557.db2.gz CEMUNRINMLUURC-MDWZMJQESA-N 0 2 451.766 5.787 50 30 JKEALN CC1=NN(c2c(Cl)cc(Cl)cc2Cl)C(=O)C1C=Nc1sc2c(c1C#N)CCC2 ZINC000101122258 569783558 /nfs/dbraw/zinc/78/35/58/569783558.db2.gz CEMUNRINMLUURC-MDWZMJQESA-N 0 2 451.766 5.787 50 30 JKEALN Cc1[nH]n(-c2c(Cl)cc(Cl)cc2Cl)c(=O)c1C=Nc1sc2c(c1C#N)CCC2 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O=C(CC1SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O)Nc1cc(Cl)ccc1Cl ZINC000252596008 570084517 /nfs/dbraw/zinc/08/45/17/570084517.db2.gz CFHBYTOQRQRWDH-OAQYLSRUSA-N 0 2 484.408 6.154 50 30 JKEALN O=C(C[C@H]1SC(=Nc2ccccc2)N(Cc2ccccc2)C1=O)Nc1cc(Cl)ccc1Cl ZINC000252596008 570084518 /nfs/dbraw/zinc/08/45/18/570084518.db2.gz CFHBYTOQRQRWDH-OAQYLSRUSA-N 0 2 484.408 6.154 50 30 JKEALN O=C(CC1SC(=Nc2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccccc1[N+](=O)[O-] ZINC000252597077 570084630 /nfs/dbraw/zinc/08/46/30/570084630.db2.gz COXRRSPRZGFZBH-QHCPKHFHSA-N 0 2 488.569 5.188 50 30 JKEALN O=C(C[C@@H]1SC(=Nc2ccccc2)N(CCCc2ccccc2)C1=O)Nc1ccccc1[N+](=O)[O-] ZINC000252597077 570084631 /nfs/dbraw/zinc/08/46/31/570084631.db2.gz COXRRSPRZGFZBH-QHCPKHFHSA-N 0 2 488.569 5.188 50 30 JKEALN CCn1c2ccccc2c2cc(N=C3SC(CC(=O)Nc4ccccc4)C(=O)N3C)ccc21 ZINC000252599710 570084880 /nfs/dbraw/zinc/08/48/80/570084880.db2.gz DKJZLGBOWOGDDO-QHCPKHFHSA-N 0 2 456.571 5.405 50 30 JKEALN CCn1c2ccccc2c2cc(N=C3S[C@@H](CC(=O)Nc4ccccc4)C(=O)N3C)ccc21 ZINC000252599710 570084882 /nfs/dbraw/zinc/08/48/82/570084882.db2.gz DKJZLGBOWOGDDO-QHCPKHFHSA-N 0 2 456.571 5.405 50 30 JKEALN COc1ccc(C(C)=NN=C2NC(=O)C(CC(=O)Nc3cccc(Cl)c3Cl)S2)cc1 ZINC000252625115 570088141 /nfs/dbraw/zinc/08/81/41/570088141.db2.gz QDOUUEQOADNBAG-MRXNPFEDSA-N 0 2 465.362 5.183 50 30 JKEALN COc1ccc(C(C)=NN=C2NC(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3Cl)S2)cc1 ZINC000252625115 570088143 /nfs/dbraw/zinc/08/81/43/570088143.db2.gz QDOUUEQOADNBAG-MRXNPFEDSA-N 0 2 465.362 5.183 50 30 JKEALN C(=NN=c1nc(NN=Cc2cccnc2)[nH]c(N(c2ccccc2)c2ccccc2)n1)c1cccnc1 ZINC000252627785 570088770 /nfs/dbraw/zinc/08/87/70/570088770.db2.gz SBLDQGMLHLWUAJ-UHFFFAOYSA-N 0 2 486.543 5.023 50 30 JKEALN c1ccc(N(c2ccccc2)c2nc(N=NCc3cccnc3)nc(N=NCc3cccnc3)n2)cc1 ZINC000252627785 570088772 /nfs/dbraw/zinc/08/87/72/570088772.db2.gz SBLDQGMLHLWUAJ-UHFFFAOYSA-N 0 2 486.543 5.023 50 30 JKEALN N#C[C@@H](c1nc2ccccc2nc1Oc1cccc2ccccc21)S(=O)(=O)c1ccccc1 ZINC000003146879 194232199 /nfs/dbraw/zinc/23/21/99/194232199.db2.gz YTQZTASPTBBQKB-DEOSSOPVSA-N 0 2 451.507 5.614 50 30 JKEALN Cc1ccc2nc(-c3cc(/N=C/c4c(C)c(Cl)c(C)c([N+](=O)[O-])c4O)ccc3Cl)oc2c1 ZINC000003114263 194227471 /nfs/dbraw/zinc/22/74/71/194227471.db2.gz RSSNCWVXXBLSFO-NSKAYECMSA-N 0 2 470.312 7.091 50 30 JKEALN Cc1c(Cl)c(C)c([N+](=O)[O-])c(O)c1/C=N/c1ccc2oc(-c3ccc(Cl)c(Cl)c3)nc2c1 ZINC000003114244 194227530 /nfs/dbraw/zinc/22/75/30/194227530.db2.gz BJUATRFGVASAEG-JQAMDZJQSA-N 0 2 490.730 7.436 50 30 JKEALN O=C(c1ccc(Cl)cc1)C1C(=O)C(=O)N(Cc2cccnc2)[C@H]1c1ccc(Cl)cc1Cl ZINC000102541839 130197653 /nfs/dbraw/zinc/19/76/53/130197653.db2.gz QNDZYNSYEJQHJY-NHFXJNLRSA-N 0 2 473.743 5.664 50 30 JKEALN CC(=Nc1cc(Cl)ccc1Cl)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[nH]c1-c1ccccc1 ZINC000009360378 518471787 /nfs/dbraw/zinc/47/17/87/518471787.db2.gz SXDWVJZRGXJHCU-VULFUBBASA-N 0 2 467.312 6.188 50 30 JKEALN C=CCc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(OCC)c1OCc1ccccc1 ZINC000016265309 519124139 /nfs/dbraw/zinc/12/41/39/519124139.db2.gz AAAQKSOQJMUHFH-LFVJCYFKSA-N 0 2 498.535 5.605 50 30 JKEALN CCCCCCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(Cl)c3)N(C)C2=O)cc1 ZINC000009850629 520105783 /nfs/dbraw/zinc/10/57/83/520105783.db2.gz YOGAYSLANJAPNX-LQUAGZSJSA-N 0 2 474.026 5.889 50 30 JKEALN CCCCCCOc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(Cl)c3)N(C)C2=O)cc1 ZINC000009850629 520105806 /nfs/dbraw/zinc/10/58/06/520105806.db2.gz YOGAYSLANJAPNX-LQUAGZSJSA-N 0 2 474.026 5.889 50 30 JKEALN CCCOc1ccc(C(=O)C2C(=O)C(=O)N(Cc3cccnc3)[C@H]2c2ccccc2F)cc1C ZINC000009993918 520331876 /nfs/dbraw/zinc/33/18/76/520331876.db2.gz SSKVNDGFPXCSDO-DEOSSOPVSA-N 0 2 460.505 5.096 50 30 JKEALN CCCCN1C(=O)[C@@](Nc2nc3ccccc3s2)(C(F)(F)F)C2=C1CC(C)(C)CC2=O ZINC000020069638 520562313 /nfs/dbraw/zinc/56/23/13/520562313.db2.gz LWUYKWPZUBGPPA-OAQYLSRUSA-N 0 2 451.514 5.295 50 30 JKEALN Cc1[nH]n(-c2nc(-c3ccc(Br)cc3)cs2)c(=O)c1[C@H](c1ccccc1)C(C#N)C#N ZINC000012285129 520896715 /nfs/dbraw/zinc/89/67/15/520896715.db2.gz URNZCJCKIPIAAL-LEWJYISDSA-N 0 2 490.386 5.358 50 30 JKEALN CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)C1=NNc1c(C)cc(C)cc1C ZINC000012275850 520897106 /nfs/dbraw/zinc/89/71/06/520897106.db2.gz FMXQEFDBJJTBET-QOMWVZHYSA-N 0 2 482.407 5.688 50 30 JKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000009243577 521034201 /nfs/dbraw/zinc/03/42/01/521034201.db2.gz OBODMTMBMNSHJP-FLQJWANXSA-N 0 2 470.481 5.176 50 30 JKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000009275570 521034475 /nfs/dbraw/zinc/03/44/75/521034475.db2.gz QDDMHXHREWFIRC-AEJUBQKPSA-N 0 2 470.481 5.176 50 30 JKEALN CCOC(=O)c1ccc(/N=C2\SC(CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009846455 521463297 /nfs/dbraw/zinc/46/32/97/521463297.db2.gz QMWWGGHNBKEPDL-GDHFJQHYSA-N 0 2 487.581 5.024 50 30 JKEALN CCOC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccccc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009846455 521463309 /nfs/dbraw/zinc/46/33/09/521463309.db2.gz QMWWGGHNBKEPDL-GDHFJQHYSA-N 0 2 487.581 5.024 50 30 JKEALN COC(=O)c1sc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(Cl)cc2)nc1C ZINC000016736918 522420501 /nfs/dbraw/zinc/42/05/01/522420501.db2.gz WQDMIDNEBFYGIL-BNCSFYMNSA-N 0 2 494.956 5.074 50 30 JKEALN COc1ccc(C(C)=NN=C2NC(=O)C(CC(=O)Nc3cccc(Cl)c3Cl)S2)cc1 ZINC000008385355 523361996 /nfs/dbraw/zinc/36/19/96/523361996.db2.gz QDOUUEQOADNBAG-FVWOBLMASA-N 0 2 465.362 5.183 50 30 JKEALN COc1ccc(C(C)=NN=C2NC(=O)[C@@H](CC(=O)Nc3cccc(Cl)c3Cl)S2)cc1 ZINC000008385355 523362006 /nfs/dbraw/zinc/36/20/06/523362006.db2.gz QDOUUEQOADNBAG-FVWOBLMASA-N 0 2 465.362 5.183 50 30 JKEALN COc1ccc(/N=C2\SC(CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009850191 523472752 /nfs/dbraw/zinc/47/27/52/523472752.db2.gz BFRJPSNQMFZRLU-AOKXBXCXSA-N 0 2 479.989 5.509 50 30 JKEALN COc1ccc(/N=C2\S[C@H](CC(=O)Nc3ccc(Cl)cc3)C(=O)N2Cc2ccccc2)cc1 ZINC000009850191 523472765 /nfs/dbraw/zinc/47/27/65/523472765.db2.gz BFRJPSNQMFZRLU-AOKXBXCXSA-N 0 2 479.989 5.509 50 30 JKEALN COc1ccc(C)cc1NC(=O)[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)c1ccccc1 ZINC000024754789 523839274 /nfs/dbraw/zinc/83/92/74/523839274.db2.gz SAOXNIHGPWXBBQ-XMMPIXPASA-N 0 2 482.565 5.098 50 30 JKEALN Cc1cccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@@H]2c2ccc(Br)cc2)c1 ZINC000009370698 524531818 /nfs/dbraw/zinc/53/18/18/524531818.db2.gz ZUTCELHSSIETLZ-XKVZMTQCSA-N 0 2 474.354 5.940 50 30 JKEALN Cc1cccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)c1 ZINC000009850729 524606157 /nfs/dbraw/zinc/60/61/57/524606157.db2.gz WOXDWDRSBJKJKA-SBGXGKRISA-N 0 2 461.562 5.337 50 30 JKEALN Cc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3)C2=O)c1 ZINC000009850729 524606173 /nfs/dbraw/zinc/60/61/73/524606173.db2.gz WOXDWDRSBJKJKA-SBGXGKRISA-N 0 2 461.562 5.337 50 30 JKEALN Cc1ccc(CSc2nnc(N3C(=O)C(O)=C(C(=O)c4ccco4)[C@H]3c3ccco3)s2)cc1 ZINC000009349829 524649510 /nfs/dbraw/zinc/64/95/10/524649510.db2.gz NWEOFUIDTUVTRC-GOSISDBHSA-N 0 2 479.539 5.108 50 30 JKEALN Cc1ccc(NN=C2C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccc([N+](=O)[O-])cc2)c(C)c1 ZINC000012275870 524913775 /nfs/dbraw/zinc/91/37/75/524913775.db2.gz RLNFTZUDJDFPDB-OLFWJLLRSA-N 0 2 496.552 5.554 50 30 JKEALN Cc1cc(N2C(=O)C(O)=C(C(=O)c3ccc(Cl)cc3)[C@@H]2c2ccc(Cl)c(Cl)c2)no1 ZINC000009425058 525049969 /nfs/dbraw/zinc/04/99/69/525049969.db2.gz BQCWLRFOZXFAGM-SFHVURJKSA-N 0 2 463.704 5.726 50 30 JKEALN COc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)=C(O)C(=O)N2c2cccc(C)c2)cc1OC ZINC000009015433 525216254 /nfs/dbraw/zinc/21/62/54/525216254.db2.gz GMIGTVLVWSCDQC-FXXWNWNUSA-N 0 2 455.510 5.195 50 30 biogenic JKEALN Cc1ccccc1N1C(=O)C(O)=C(C(=O)C=Cc2ccccc2)[C@H]1c1ccc(Br)cc1 ZINC000022185135 525220892 /nfs/dbraw/zinc/22/08/92/525220892.db2.gz ZJOFYPMVDCVIQT-JOPVOSQUSA-N 0 2 474.354 5.940 50 30 JKEALN Cc1ccc(/N=C2/NC(=O)C(CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)S2)cc1Cl ZINC000018077895 525969077 /nfs/dbraw/zinc/96/90/77/525969077.db2.gz KBAHKBITWJIMQS-HNNXBMFYSA-N 0 2 476.307 5.569 50 30 JKEALN Cc1ccc(/N=C2/NC(=O)[C@H](CC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)S2)cc1Cl ZINC000018077895 525969088 /nfs/dbraw/zinc/96/90/88/525969088.db2.gz KBAHKBITWJIMQS-HNNXBMFYSA-N 0 2 476.307 5.569 50 30 JKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccc(C)cc4)s3)[C@H]2c2ccco2)o1 ZINC000009460853 526029938 /nfs/dbraw/zinc/02/99/38/526029938.db2.gz MZWYKYZAUVSLHV-IBGZPJMESA-N 0 2 493.566 5.416 50 30 JKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nnc(SCc4ccccc4)s3)[C@@H]2c2ccco2)o1 ZINC000009359197 526031362 /nfs/dbraw/zinc/03/13/62/526031362.db2.gz MOYOAIJLHVXENO-GOSISDBHSA-N 0 2 479.539 5.108 50 30 JKEALN Cc1ccc(C(=O)C2=C(O)C(=O)N(c3nc4ccc(F)cc4s3)[C@H]2c2cccc([N+](=O)[O-])c2)o1 ZINC000009045244 526032108 /nfs/dbraw/zinc/03/21/08/526032108.db2.gz SSRCBBYFBFMMIW-IBGZPJMESA-N 0 2 479.445 5.028 50 30 JKEALN COc1cccc(NC(=O)CC2S/C(=N\c3ccccc3)N(CCCc3ccccc3)C2=O)c1 ZINC000009846363 526182683 /nfs/dbraw/zinc/18/26/83/526182683.db2.gz SWLPPSIBPSLSIU-MLNTVTBVSA-N 0 2 473.598 5.288 50 30 JKEALN COc1cccc(NC(=O)C[C@H]2S/C(=N\c3ccccc3)N(CCCc3ccccc3)C2=O)c1 ZINC000009846363 526182692 /nfs/dbraw/zinc/18/26/92/526182692.db2.gz SWLPPSIBPSLSIU-MLNTVTBVSA-N 0 2 473.598 5.288 50 30 JKEALN Cc1ccc2nc(-c3cc(/N=C/c4ccc(Br)c([N+](=O)[O-])c4)ccc3O)oc2c1 ZINC000003112985 526239777 /nfs/dbraw/zinc/23/97/77/526239777.db2.gz BATLQHXCIBYIPW-FOKLQQMPSA-N 0 2 452.264 5.930 50 30 JKEALN Cc1ccc2[nH]c(-c3cc(N=Cc4cc(Cl)cc(Br)c4O)ccc3O)nc2c1 ZINC000015134763 526240274 /nfs/dbraw/zinc/24/02/74/526240274.db2.gz OUPXXTNQQAGLDT-YSURURNPSA-N 0 2 456.727 6.116 50 30 JKEALN Cc1ccc2nc(-c3cc(N=Cc4cc(Cl)cc(Br)c4O)ccc3O)[nH]c2c1 ZINC000015134763 526240277 /nfs/dbraw/zinc/24/02/77/526240277.db2.gz OUPXXTNQQAGLDT-YSURURNPSA-N 0 2 456.727 6.116 50 30 JKEALN Cc1ccc2[nH]c(-c3cc(N=Cc4cc(Br)cc(Cl)c4O)ccc3O)nc2c1 ZINC000015135042 526240340 /nfs/dbraw/zinc/24/03/40/526240340.db2.gz GGEANYDVTYGXEQ-YSURURNPSA-N 0 2 456.727 6.116 50 30 JKEALN Cc1ccc2nc(-c3cc(N=Cc4cc(Br)cc(Cl)c4O)ccc3O)[nH]c2c1 ZINC000015135042 526240343 /nfs/dbraw/zinc/24/03/43/526240343.db2.gz GGEANYDVTYGXEQ-YSURURNPSA-N 0 2 456.727 6.116 50 30 JKEALN Oc1c(Cl)cc(Cl)c2ccc(N=NC=C3CSc4ccc(Cl)cc4C3Cl)nc12 ZINC000033090798 526323693 /nfs/dbraw/zinc/32/36/93/526323693.db2.gz TWDGTJXFIZUWKI-VAPIAZESSA-N 0 2 471.196 7.054 50 30 JKEALN Cc1csc(C(C#N)C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)n1 ZINC000009877888 526399976 /nfs/dbraw/zinc/39/99/76/526399976.db2.gz YBBWUBOBCSPRDH-FQEVSTJZSA-N 0 2 479.675 6.091 50 30 JKEALN Cc1csc([C@@H](C#N)C(=O)CSc2nnc(-c3ccc(C(C)(C)C)cc3)n2C2CCCC2)n1 ZINC000009877888 526399986 /nfs/dbraw/zinc/39/99/86/526399986.db2.gz YBBWUBOBCSPRDH-FQEVSTJZSA-N 0 2 479.675 6.091 50 30 JKEALN N#Cc1c2c(sc1NC(=O)C[C@@H]1S/C(=N\c3ccccc3)N(c3ccccc3)C1=O)CCCC2 ZINC000012377717 526532267 /nfs/dbraw/zinc/53/22/67/526532267.db2.gz AYCJYEJEKQKIDB-UGSMRDLSSA-N 0 2 486.622 5.663 50 30 JKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1ccc(Cl)cc1 ZINC000009123678 526823711 /nfs/dbraw/zinc/82/37/11/526823711.db2.gz HKKWGSGXLANLIY-SFHVURJKSA-N 0 2 454.866 5.465 50 30 JKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nnc(SCc3ccccc3)s2)[C@@H]1c1ccc(F)cc1 ZINC000009328491 526824181 /nfs/dbraw/zinc/82/41/81/526824181.db2.gz LUUFWUHQUXDDQS-LJQANCHMSA-N 0 2 493.541 5.345 50 30 JKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nnc(SCc3ccc(F)cc3)s2)[C@H]1c1cccs1 ZINC000016742349 526824197 /nfs/dbraw/zinc/82/41/97/526824197.db2.gz FKKFHDSMPVDZHP-KRWDZBQOSA-N 0 2 499.570 5.407 50 30 JKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@H]1c1cccc(Cl)c1 ZINC000009066596 526824997 /nfs/dbraw/zinc/82/49/97/526824997.db2.gz QDJLMTYHBATSHD-SFHVURJKSA-N 0 2 454.866 5.465 50 30 JKEALN O=C(CC1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=O)Nc1ccccc1 ZINC000016114962 527142235 /nfs/dbraw/zinc/14/22/35/527142235.db2.gz SPIGPDWRRRKOKS-BPDXMKQKSA-N 0 2 487.368 5.204 50 30 JKEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccc(-c3ccc(Cl)c(Cl)c3)o2)NC1=O)Nc1ccccc1 ZINC000016114962 527142243 /nfs/dbraw/zinc/14/22/43/527142243.db2.gz SPIGPDWRRRKOKS-BPDXMKQKSA-N 0 2 487.368 5.204 50 30 JKEALN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)NCCc1ccccc1 ZINC000009846360 527143679 /nfs/dbraw/zinc/14/36/79/527143679.db2.gz HTFPCHFZPZIMEI-PNJMJVHGSA-N 0 2 478.017 5.221 50 30 JKEALN O=C(CC1S/C(=N\c2ccccc2)N(Cc2ccc(Cl)cc2)C1=O)NCCc1ccccc1 ZINC000009846360 527143681 /nfs/dbraw/zinc/14/36/81/527143681.db2.gz HTFPCHFZPZIMEI-PNJMJVHGSA-N 0 2 478.017 5.221 50 30 JKEALN O=C(CC1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000009846377 527144781 /nfs/dbraw/zinc/14/47/81/527144781.db2.gz VXMVGHSECUTJAV-XOFWUJAUSA-N 0 2 463.990 5.543 50 30 JKEALN O=C(C[C@@H]1S/C(=N\c2ccccc2)N(CCc2ccccc2)C1=O)Nc1ccc(Cl)cc1 ZINC000009846377 527144788 /nfs/dbraw/zinc/14/47/88/527144788.db2.gz VXMVGHSECUTJAV-XOFWUJAUSA-N 0 2 463.990 5.543 50 30 JKEALN O=C(CC1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000012368744 527183993 /nfs/dbraw/zinc/18/39/93/527183993.db2.gz PNPNALAFJBTBHH-HXUWFJFHSA-N 0 2 491.535 5.881 50 30 JKEALN O=C(C[C@H]1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(OC(F)(F)F)cc1 ZINC000012368744 527183999 /nfs/dbraw/zinc/18/39/99/527183999.db2.gz PNPNALAFJBTBHH-HXUWFJFHSA-N 0 2 491.535 5.881 50 30 JKEALN O=C(CC1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(C2CCCCC2)cc1 ZINC000008648210 527184979 /nfs/dbraw/zinc/18/49/79/527184979.db2.gz AABZLTOYVLKRFW-AREMUKBSSA-N 0 2 489.685 7.030 50 30 JKEALN O=C(C[C@H]1S/C(=N/c2ccc(C3CCCCC3)cc2)NC1=O)Nc1ccc(C2CCCCC2)cc1 ZINC000008648210 527184989 /nfs/dbraw/zinc/18/49/89/527184989.db2.gz AABZLTOYVLKRFW-AREMUKBSSA-N 0 2 489.685 7.030 50 30 JKEALN O=C(CC1S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2)C1=O)Nc1cccc(Cl)c1 ZINC000009851497 527185761 /nfs/dbraw/zinc/18/57/61/527185761.db2.gz TUICPCICFWRFJZ-OKPNVDCHSA-N 0 2 467.953 5.640 50 30 JKEALN O=C(C[C@H]1S/C(=N\c2ccc(F)cc2)N(Cc2ccccc2)C1=O)Nc1cccc(Cl)c1 ZINC000009851497 527185767 /nfs/dbraw/zinc/18/57/67/527185767.db2.gz TUICPCICFWRFJZ-OKPNVDCHSA-N 0 2 467.953 5.640 50 30 JKEALN O=C(C=Cc1ccccc1)C1=C(O)C(=O)N(c2cccc(C(F)(F)F)c2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009019833 527630433 /nfs/dbraw/zinc/63/04/33/527630433.db2.gz IQZIAAKJQDOIHW-MDRMPYQZSA-N 0 2 494.425 5.796 50 30 JKEALN COCCN1C(=O)C(=O)C(=C(O)c2ccc(OCc3ccccc3)cc2C)[C@H]1c1ccc(Cl)cc1 ZINC000102710701 536854954 /nfs/dbraw/zinc/85/49/54/536854954.db2.gz LFCLULPTFCUJDX-NPJIAGGLSA-N 0 2 491.971 5.296 50 30 JKEALN Cc1nnc(N2C(=O)C(O)=C(C(=O)c3ccc(F)cc3)[C@H]2c2ccc(Cl)c(Cl)c2)s1 ZINC000000634261 553720140 /nfs/dbraw/zinc/72/01/40/553720140.db2.gz VOUMWJZNPMKKEP-MRXNPFEDSA-N 0 2 464.305 5.075 50 30 JKEALN CC(=O)N1c2ccccc2N=C2C[C@H](c3cccc([N+](=O)[O-])c3)CC(=O)C2[C@@H]1c1ccc(Cl)cc1 ZINC000000681865 553754135 /nfs/dbraw/zinc/75/41/35/553754135.db2.gz HNGODJVTRZCBSL-PPHZAIPVSA-N 0 2 487.943 6.169 50 30 JKEALN CC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(Cl)cc1 ZINC000000681865 553754140 /nfs/dbraw/zinc/75/41/40/553754140.db2.gz HNGODJVTRZCBSL-PPHZAIPVSA-N 0 2 487.943 6.169 50 30 JKEALN Cc1ccc(-c2nc3cc(Cl)ccc3o2)cc1/N=C/c1cc(Cc2ccccc2)cc([N+](=O)[O-])c1O ZINC000001947821 554006019 /nfs/dbraw/zinc/00/60/19/554006019.db2.gz JYAFRWWUHNBUGW-OKCVXOCRSA-N 0 2 497.938 7.412 50 30 JKEALN Cc1cc(C)cc(/N=C2/NC(=O)/C(=C/c3cc(Br)c(O)c(Br)c3)S2)c1 ZINC000002119705 554055096 /nfs/dbraw/zinc/05/50/96/554055096.db2.gz UNIXXDUPRGPNDU-NVNXTCNLSA-N 0 2 482.197 5.426 50 30 JKEALN O=S(=O)(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(F)c(Br)cc1F ZINC000002151437 554069842 /nfs/dbraw/zinc/06/98/42/554069842.db2.gz URMNYKQOIZLMHX-UHFFFAOYSA-N 0 2 484.162 5.566 50 30 JKEALN CC1(C)CC(=O)C2=C(C1)c1ccc3ccccc3c1N[C@@H]2c1cc(Cl)c(O)c(Br)c1 ZINC000002177781 554077773 /nfs/dbraw/zinc/07/77/73/554077773.db2.gz SLYDGPWZKYVGMD-JOCHJYFZSA-N 0 2 482.805 7.271 50 30 JKEALN COc1ccc(Br)cc1C=NN1C(=S)N=NC1c1ccc(Cl)cc1Cl ZINC000002269341 554126208 /nfs/dbraw/zinc/12/62/08/554126208.db2.gz AGEQPPKXSYZQIR-DNTJNYDQSA-N 0 2 458.168 5.194 50 30 JKEALN CN1CCc2c(sc(/N=C/c3cc(Br)cc(Cl)c3O)c2C(=O)OC(C)(C)C)C1 ZINC000002302329 554140045 /nfs/dbraw/zinc/14/00/45/554140045.db2.gz IMNUJYMUQSLWBQ-NUGSKGIGSA-N 0 2 485.831 5.563 50 30 JKEALN CCOc1cccc(-c2n[nH]c(=S)n2N=Cc2cc(Br)cc(Br)c2O)c1 ZINC000002509421 554231791 /nfs/dbraw/zinc/23/17/91/554231791.db2.gz ZIUCAJTVHJDMCB-AWQFTUOYSA-N 0 2 498.200 5.119 50 30 JKEALN CCCOc1ccc([C@@H]2C(C(=O)c3cccs3)C(=O)C(=O)N2Cc2ccco2)cc1OCC ZINC000006355714 554532495 /nfs/dbraw/zinc/53/24/95/554532495.db2.gz KYTDMBKPTOJFEN-JOCHJYFZSA-N 0 2 467.543 5.307 50 30 JKEALN O=C(CC1S/C(=N/c2ccccc2)N(C2CCCCC2)C1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000008384990 554568060 /nfs/dbraw/zinc/56/80/60/554568060.db2.gz MRAXVKKUEMCRBT-NUIVBQGBSA-N 0 2 476.429 6.286 50 30 JKEALN O=C(C[C@H]1S/C(=N/c2ccccc2)N(C2CCCCC2)C1=O)Nc1ccc(Cl)c(Cl)c1 ZINC000008384990 554568062 /nfs/dbraw/zinc/56/80/62/554568062.db2.gz MRAXVKKUEMCRBT-NUIVBQGBSA-N 0 2 476.429 6.286 50 30 JKEALN O=C(CC1SC(=NN=C2CCCc3ccccc32)NC1=O)Nc1ccccc1C(F)(F)F ZINC000008385035 554568137 /nfs/dbraw/zinc/56/81/37/554568137.db2.gz ODWOLQNMRLYCNO-GBYSFBBLSA-N 0 2 460.481 5.203 50 30 JKEALN O=C(C[C@H]1SC(=NN=C2CCCc3ccccc32)NC1=O)Nc1ccccc1C(F)(F)F ZINC000008385035 554568140 /nfs/dbraw/zinc/56/81/40/554568140.db2.gz ODWOLQNMRLYCNO-GBYSFBBLSA-N 0 2 460.481 5.203 50 30 JKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc(F)cc1 ZINC000008385056 554568220 /nfs/dbraw/zinc/56/82/20/554568220.db2.gz NNNVUAZDSDXJEY-SJVIFIHQSA-N 0 2 452.433 5.025 50 30 JKEALN CC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccccc2C(F)(F)F)S1)c1ccc(F)cc1 ZINC000008385056 554568223 /nfs/dbraw/zinc/56/82/23/554568223.db2.gz NNNVUAZDSDXJEY-SJVIFIHQSA-N 0 2 452.433 5.025 50 30 JKEALN CC1=CC(=NN=C2NC(=O)C(CC(=O)Nc3cccc(C(F)(F)F)c3)S2)CC(C)(C)C1 ZINC000008385287 554568457 /nfs/dbraw/zinc/56/84/57/554568457.db2.gz MSBSBIQZJPVVJH-ZXSUQFSISA-N 0 2 452.502 5.584 50 30 JKEALN CC1=CC(=NN=C2NC(=O)[C@H](CC(=O)Nc3cccc(C(F)(F)F)c3)S2)CC(C)(C)C1 ZINC000008385287 554568459 /nfs/dbraw/zinc/56/84/59/554568459.db2.gz MSBSBIQZJPVVJH-ZXSUQFSISA-N 0 2 452.502 5.584 50 30 JKEALN Cc1ccc(-c2csc(N3N=C(c4ccccc4)C(=NNc4cc(C)ccc4C)C3=O)n2)cc1 ZINC000008398452 554573254 /nfs/dbraw/zinc/57/32/54/554573254.db2.gz GCCIODNNDLCEHV-JVCXMKTPSA-N 0 2 465.582 5.954 50 30 JKEALN CCOc1nc2sc3c([nH]c(-c4ccccc4OC)nc3=O)c2c(-c2ccccc2)c1C#N ZINC000008398415 554573278 /nfs/dbraw/zinc/57/32/78/554573278.db2.gz HOFBDDLJSWNKBS-UHFFFAOYSA-N 0 2 454.511 5.146 50 30 JKEALN CCCCCCCCCCn1cc(C(=O)O)c(=O)c2c(F)c(F)c(NC3CCCCC3)c(F)c21 ZINC000008445216 554594653 /nfs/dbraw/zinc/59/46/53/554594653.db2.gz RQASSHIEIIGLLR-UHFFFAOYSA-N 0 2 480.571 7.002 50 30 JKEALN CCC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1)c1ccccc1 ZINC000008451760 554597795 /nfs/dbraw/zinc/59/77/95/554597795.db2.gz LFYHUBGFGGANAN-MXJLDLDKSA-N 0 2 459.369 5.020 50 30 JKEALN CCC(=NN=C1NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1)c1ccccc1 ZINC000008451760 554597796 /nfs/dbraw/zinc/59/77/96/554597796.db2.gz LFYHUBGFGGANAN-MXJLDLDKSA-N 0 2 459.369 5.020 50 30 JKEALN CCC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Br)cc2)S1)c1ccccc1 ZINC000008451759 554597811 /nfs/dbraw/zinc/59/78/11/554597811.db2.gz LFYHUBGFGGANAN-FLVDCRJSSA-N 0 2 459.369 5.020 50 30 JKEALN CCC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1)c1ccccc1 ZINC000008451759 554597812 /nfs/dbraw/zinc/59/78/12/554597812.db2.gz LFYHUBGFGGANAN-FLVDCRJSSA-N 0 2 459.369 5.020 50 30 JKEALN N#Cc1ccccc1Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000008741511 554643974 /nfs/dbraw/zinc/64/39/74/554643974.db2.gz JFVJEYHSKLHNBQ-YDZHTSKRSA-N 0 2 464.456 5.207 50 30 JKEALN COc1ccccc1/N=C1/SC(CC(=O)Nc2ccccc2)C(=O)N1CCc1c[nH]c2ccccc12 ZINC000008771293 554671296 /nfs/dbraw/zinc/67/12/96/554671296.db2.gz LGKHZLUMMOGZGR-SXTXFEDFSA-N 0 2 498.608 5.380 50 30 JKEALN COc1ccccc1/N=C1/S[C@@H](CC(=O)Nc2ccccc2)C(=O)N1CCc1c[nH]c2ccccc12 ZINC000008771293 554671298 /nfs/dbraw/zinc/67/12/98/554671298.db2.gz LGKHZLUMMOGZGR-SXTXFEDFSA-N 0 2 498.608 5.380 50 30 JKEALN O=C(c1ccco1)C1=C(O)C(=O)N(c2nc3ccc(F)cc3s2)[C@@H]1c1ccc(Br)cc1 ZINC000008816841 554698904 /nfs/dbraw/zinc/69/89/04/554698904.db2.gz IPXUSQQGBGNBNZ-GOSISDBHSA-N 0 2 499.317 5.574 50 30 JKEALN C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000009042078 554869250 /nfs/dbraw/zinc/86/92/50/554869250.db2.gz ARNYQEODVXGYAO-QGZVFWFLSA-N 0 2 468.538 5.220 50 30 JKEALN Cc1csc(C(C#N)C(=O)CSc2nc(-c3ccc(Br)cc3)nc3ccccc32)n1 ZINC000009634733 555340553 /nfs/dbraw/zinc/34/05/53/555340553.db2.gz JZCUBIYYHDHSLQ-KRWDZBQOSA-N 0 2 495.427 5.793 50 30 JKEALN Cc1csc([C@@H](C#N)C(=O)CSc2nc(-c3ccc(Br)cc3)nc3ccccc32)n1 ZINC000009634733 555340557 /nfs/dbraw/zinc/34/05/57/555340557.db2.gz JZCUBIYYHDHSLQ-KRWDZBQOSA-N 0 2 495.427 5.793 50 30 JKEALN Cc1cccc(NN=C2C(=O)N(c3nc(C(C)(C)C)cs3)N=C2c2ccc([N+](=O)[O-])cc2)c1C ZINC000009659462 555363120 /nfs/dbraw/zinc/36/31/20/555363120.db2.gz XZHKGRFDLJYZFG-SZXQPVLSSA-N 0 2 476.562 5.185 50 30 JKEALN Cc1cccc(COc2ccc(C(=O)C3C(=O)C(=O)N(Cc4ccco4)[C@@H]3c3ccccc3F)cc2)c1 ZINC000013553119 555493221 /nfs/dbraw/zinc/49/32/21/555493221.db2.gz QUKVNXIHUKEQLC-HHHXNRCGSA-N 0 2 497.522 6.085 50 30 JKEALN CCOc1ccc(NN=C2C(=O)N(c3nc(-c4ccc(OC)cc4)cs3)N=C2c2ccccc2)cc1 ZINC000013573905 555512472 /nfs/dbraw/zinc/51/24/72/555512472.db2.gz YYOCSFLGSMMMBN-QCWLDUFUSA-N 0 2 497.580 5.436 50 30 JKEALN CCCCN1C(=O)C[C@H](C(=O)Nc2ccc(F)cc2)S/C1=N\c1cc(Cl)c(O)c(Cl)c1 ZINC000013689087 555582617 /nfs/dbraw/zinc/58/26/17/555582617.db2.gz KTOJBESKUWHFCH-PUOGRZEHSA-N 0 2 484.380 5.599 50 30 JKEALN Oc1c(Cl)cc(Cl)cc1C=NNc1ccc2nnc(-c3ccc(Br)cc3)n2n1 ZINC000020038031 555612163 /nfs/dbraw/zinc/61/21/63/555612163.db2.gz OAMPIDJQKDTICU-LSFURLLWSA-N 0 2 478.137 5.012 50 30 JKEALN Cc1ccc(N2C(=O)[C@](Nc3nc4ccccc4s3)(C(F)(F)F)C3=C2CC(C)(C)CC3=O)cc1 ZINC000020069745 555626981 /nfs/dbraw/zinc/62/69/81/555626981.db2.gz RUNWAJSXTUIHKP-DEOSSOPVSA-N 0 2 485.531 6.008 50 30 JKEALN O=[N+]([O-])c1ccc(O)c(/C=N/c2cc(Cl)ccc2OS(=O)(=O)c2cccc3ccccc32)c1 ZINC000020072727 555628160 /nfs/dbraw/zinc/62/81/60/555628160.db2.gz ORRRGUSHLJHPDZ-AFUMVMLFSA-N 0 2 482.901 5.625 50 30 JKEALN COc1ccc(NC(=O)CC2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3F)C2=O)cc1 ZINC000013879946 555638578 /nfs/dbraw/zinc/63/85/78/555638578.db2.gz AISJKFHADYICOS-SQVRLAAPSA-N 0 2 495.551 5.176 50 30 JKEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N\c3ccc(F)cc3)N(CCc3ccccc3F)C2=O)cc1 ZINC000013879946 555638581 /nfs/dbraw/zinc/63/85/81/555638581.db2.gz AISJKFHADYICOS-SQVRLAAPSA-N 0 2 495.551 5.176 50 30 JKEALN Cc1ccc(NC(=O)CC2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1Cl ZINC000013880248 555638814 /nfs/dbraw/zinc/63/88/14/555638814.db2.gz BBZNVGQLSRAODU-YRUIYKTESA-N 0 2 481.980 5.948 50 30 JKEALN Cc1ccc(NC(=O)C[C@H]2S/C(=N\c3cccc(F)c3)N(Cc3ccccc3)C2=O)cc1Cl ZINC000013880248 555638817 /nfs/dbraw/zinc/63/88/17/555638817.db2.gz BBZNVGQLSRAODU-YRUIYKTESA-N 0 2 481.980 5.948 50 30 JKEALN O=[N+]([O-])c1ccc(N=NC2C3CC4CC(C3)CC2C4)c(S(=O)(=O)Nc2ccc(Cl)cc2)c1 ZINC000014358587 555797565 /nfs/dbraw/zinc/79/75/65/555797565.db2.gz MEBYRZPQTHUTEH-UHFFFAOYSA-N 0 2 474.970 5.273 50 30 JKEALN CCOc1ccc(NC(=O)CC2S/C(=N\c3cccc(C(F)(F)F)c3)N(CC)C2=O)cc1 ZINC000014402582 555807090 /nfs/dbraw/zinc/80/70/90/555807090.db2.gz HRKAKLZPOBEHDX-BIPTWJSYSA-N 0 2 465.497 5.084 50 30 JKEALN CCOc1ccc(NC(=O)C[C@@H]2S/C(=N\c3cccc(C(F)(F)F)c3)N(CC)C2=O)cc1 ZINC000014402582 555807093 /nfs/dbraw/zinc/80/70/93/555807093.db2.gz HRKAKLZPOBEHDX-BIPTWJSYSA-N 0 2 465.497 5.084 50 30 JKEALN CC[C@@H](Sc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[nH]1)C(=O)Nc1cccc2ccccc21 ZINC000020573060 555824856 /nfs/dbraw/zinc/82/48/56/555824856.db2.gz CHZHKHHEKQONBA-HSZRJFAPSA-N 0 2 483.597 5.037 50 30 JKEALN Oc1c(Br)cc(Br)cc1C=Nc1ccc2nc(-c3ccccc3)[nH]c2c1 ZINC000012376865 555964675 /nfs/dbraw/zinc/96/46/75/555964675.db2.gz RCVFWNKHNGNREM-FOKLQQMPSA-N 0 2 471.152 6.211 50 30 JKEALN N#C[C@H](C(=O)COc1ccc(Cl)cc1Cl)c1nc2ccccc2n1Cc1ccccc1 ZINC000012575651 556075303 /nfs/dbraw/zinc/07/53/03/556075303.db2.gz GGRZGAWPBQCBFZ-GOSISDBHSA-N 0 2 450.325 5.647 50 30 JKEALN N#CC(C(=O)COc1ccc(Cl)cc1Cl)c1nc2ccccc2n1Cc1ccccc1 ZINC000012575651 556075308 /nfs/dbraw/zinc/07/53/08/556075308.db2.gz GGRZGAWPBQCBFZ-GOSISDBHSA-N 0 2 450.325 5.647 50 30 JKEALN O=[N+]([O-])c1cc(Cc2ccccc2Cl)cc(/C=N/c2ccc3c(c2)Cc2ccccc2-3)c1O ZINC000027500934 556281823 /nfs/dbraw/zinc/28/18/23/556281823.db2.gz MFMSUSRARCXMAR-MUFRIFMGSA-N 0 2 454.913 6.866 50 30 JKEALN Cc1ccc2nc(-c3cc(/N=C/c4cc(Cc5ccccc5Cl)ccc4O)ccc3O)oc2c1 ZINC000027519647 556282999 /nfs/dbraw/zinc/28/29/99/556282999.db2.gz WRLFMCRRJRNYEO-OKCVXOCRSA-N 0 2 468.940 7.209 50 30 JKEALN COc1ccc(-c2csc(N3N=C(c4ccccc4)C(=NNc4c(C)cc(C)cc4C)C3=O)n2)cc1 ZINC000018105385 556288162 /nfs/dbraw/zinc/28/81/62/556288162.db2.gz SLVCJORDFLSADD-GKPLWNPISA-N 0 2 495.608 5.963 50 30 JKEALN CCCCCCCCCCCCCCCCS(=O)(=O)c1n[nH]c(-c2ccccc2Cl)n1 ZINC000008443710 569590550 /nfs/dbraw/zinc/59/05/50/569590550.db2.gz XAOAHPGTFGFWHY-UHFFFAOYSA-N 0 2 468.107 7.380 50 30 JKEALN Cc1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1sc2c(c1C#N)CCCC2 ZINC000033927809 569637871 /nfs/dbraw/zinc/63/78/71/569637871.db2.gz QWZKXKDFJJXLHY-NDENLUEZSA-N 0 2 488.544 5.552 50 30 JKEALN CCOC(=O)/C(=N\[O-])c1csc(NC(c2ccccc2)(c2ccccc2)c2ccccc2)[nH+]1 ZINC000095731227 569728748 /nfs/dbraw/zinc/72/87/48/569728748.db2.gz KKFBLNMRJSAFAA-FAJYDZGRSA-N 0 2 457.555 5.289 50 30 JKEALN CCCCCCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1cccs1)c1ccccc21 ZINC000097986483 569748556 /nfs/dbraw/zinc/74/85/56/569748556.db2.gz DHOSMAYSJFLDQS-UHFFFAOYSA-N 0 2 485.627 6.884 50 30 JKEALN Cc1ccc(-c2csc(-n3[nH]c(-c4ccccc4)c([C@H](c4ccccc4)C(C#N)C#N)c3=O)n2)cc1 ZINC000100006128 569751262 /nfs/dbraw/zinc/75/12/62/569751262.db2.gz GKMXOSPGVVYWJR-CLJLJLNGSA-N 0 2 487.588 5.933 50 30 JKEALN CCOc1ccc(N2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000100241714 569756230 /nfs/dbraw/zinc/75/62/30/569756230.db2.gz XDOHBPJQIXVXFE-OBGMXFBLSA-N 0 2 470.481 5.176 50 30 JKEALN O/N=C(/c1cc2cc(Br)cc(Br)c2o1)c1ccc(Cl)cc1Cl ZINC000100331218 569757585 /nfs/dbraw/zinc/75/75/85/569757585.db2.gz RHDXFOINODXMTL-XSFVSMFZSA-N 0 2 463.940 6.491 50 30 JKEALN O=C(C=CNc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1)c1ccc(Cl)c(Cl)c1 ZINC000100391099 569758560 /nfs/dbraw/zinc/75/85/60/569758560.db2.gz PGXLKDIIXLAVQV-VAWYXSNFSA-N 0 2 499.379 5.546 50 30 JKEALN CC1=NN(c2nc(-c3ccc(Br)cc3)cs2)C(=O)C1=NNc1cccc(C)c1C ZINC000100527777 569763916 /nfs/dbraw/zinc/76/39/16/569763916.db2.gz JTGAGFOLSHPJJZ-NCELDCMTSA-N 0 2 468.380 5.380 50 30 JKEALN Cc1[nH]n(-c2ncc(-c3ccccc3)s2)c(=O)c1[C@@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000100553768 569764295 /nfs/dbraw/zinc/76/42/95/569764295.db2.gz HQPLYJAGWCGFDV-NRFANRHFSA-N 0 2 490.386 5.568 50 30 JKEALN CCCCCCCCn1c2ccccc2c(O)c(C(=O)NC23CC4CC(CC(C4)C2)C3)c1=O ZINC000100658546 569766255 /nfs/dbraw/zinc/76/62/55/569766255.db2.gz JYLCDLIVKVSVOG-UHFFFAOYSA-N 0 2 450.623 5.766 50 30 JKEALN Cc1[nH]n(-c2nc(-c3ccccc3)cs2)c(=O)c1[C@H](c1ccc(Br)cc1)C(C#N)C#N ZINC000101457255 569798360 /nfs/dbraw/zinc/79/83/60/569798360.db2.gz ZGUIYSFCQMPNJZ-LEWJYISDSA-N 0 2 490.386 5.358 50 30 JKEALN CCOC(=O)c1c(/N=C/c2cc([N+](=O)[O-])ccc2O)sc(C)c1-c1ccc2cc(OC)ccc2c1 ZINC000038178080 569799931 /nfs/dbraw/zinc/79/99/31/569799931.db2.gz BMEDKNYYXHUTOS-MZJWZYIUSA-N 0 2 490.537 6.426 50 30 JKEALN CCOC(=O)c1c(/N=C\c2cc(Br)c(O)c(Br)c2)sc2c1CCCC2 ZINC000102784920 569823950 /nfs/dbraw/zinc/82/39/50/569823950.db2.gz OSKKDVXTIOWJAP-NKVSQWTQSA-N 0 2 487.213 5.785 50 30 JKEALN O=c1c(C=NC(c2ccccc2)c2ccccc2)c(-c2ccccc2)[nH]n1-c1ccc([N+](=O)[O-])cc1 ZINC000105393865 569853014 /nfs/dbraw/zinc/85/30/14/569853014.db2.gz JFIQUCZSERQJGG-COEJQBHMSA-N 0 2 474.520 5.949 50 30 JKEALN CCOc1ccc(NS(=O)(=O)c2ccc(N=Cc3cc(Cl)cc(Cl)c3O)cc2)cc1 ZINC000252461871 570081294 /nfs/dbraw/zinc/08/12/94/570081294.db2.gz NTEYRRIXJBGVKD-UHFFFAOYSA-N 0 2 465.358 5.649 50 30 JKEALN Cc1ccc(NN=C2C(=O)N(c3nc(-c4ccccc4)cs3)N=C2c2ccccc2)c(C)c1 ZINC000252592727 570084183 /nfs/dbraw/zinc/08/41/83/570084183.db2.gz BFVIEHJCNXNPEW-UHFFFAOYSA-N 0 2 451.555 5.646 50 30 JKEALN CC(=NN=C1NC(=O)C(CC(=O)Nc2ccc(Cl)cc2)S1)c1cccc(NC(=O)C(C)C)c1 ZINC000252595269 570084371 /nfs/dbraw/zinc/08/43/71/570084371.db2.gz BYXUHJHGQYGPTQ-IBGZPJMESA-N 0 2 485.997 5.115 50 30 JKEALN CC(=NN=C1NC(=O)[C@H](CC(=O)Nc2ccc(Cl)cc2)S1)c1cccc(NC(=O)C(C)C)c1 ZINC000252595269 570084373 /nfs/dbraw/zinc/08/43/73/570084373.db2.gz BYXUHJHGQYGPTQ-IBGZPJMESA-N 0 2 485.997 5.115 50 30 JKEALN Cc1c(Cl)cccc1N=C1SC(CC(=O)Nc2ccccc2Br)C(=O)N1C ZINC000252611013 570086161 /nfs/dbraw/zinc/08/61/61/570086161.db2.gz IFXJFOLVEWXGQN-MRXNPFEDSA-N 0 2 466.788 5.001 50 30 JKEALN Cc1c(Cl)cccc1N=C1S[C@H](CC(=O)Nc2ccccc2Br)C(=O)N1C ZINC000252611013 570086163 /nfs/dbraw/zinc/08/61/63/570086163.db2.gz IFXJFOLVEWXGQN-MRXNPFEDSA-N 0 2 466.788 5.001 50 30 JKEALN O=C(CC1SC(=NN=C2CCCc3ccccc32)NC1=O)Nc1ccccc1C(F)(F)F ZINC000252622837 570087650 /nfs/dbraw/zinc/08/76/50/570087650.db2.gz ODWOLQNMRLYCNO-GOSISDBHSA-N 0 2 460.481 5.203 50 30 JKEALN O=C(C[C@H]1SC(=NN=C2CCCc3ccccc32)NC1=O)Nc1ccccc1C(F)(F)F ZINC000252622837 570087653 /nfs/dbraw/zinc/08/76/53/570087653.db2.gz ODWOLQNMRLYCNO-GOSISDBHSA-N 0 2 460.481 5.203 50 30 JKEALN O=C(CC1SC(=NN=C2CCCc3ccccc32)NC1=O)Nc1ccccc1C(F)(F)F ZINC000252622838 570087690 /nfs/dbraw/zinc/08/76/90/570087690.db2.gz ODWOLQNMRLYCNO-SFHVURJKSA-N 0 2 460.481 5.203 50 30 JKEALN O=C(C[C@@H]1SC(=NN=C2CCCc3ccccc32)NC1=O)Nc1ccccc1C(F)(F)F ZINC000252622838 570087691 /nfs/dbraw/zinc/08/76/91/570087691.db2.gz ODWOLQNMRLYCNO-SFHVURJKSA-N 0 2 460.481 5.203 50 30 JKEALN Oc1c(Cl)cc(Cl)cc1C=Nc1cc(-c2ccc(Br)cc2)nn1-c1ccccc1 ZINC000252627294 570088680 /nfs/dbraw/zinc/08/86/80/570088680.db2.gz RQZQKIPVIMXSKE-UHFFFAOYSA-N 0 2 487.184 7.065 50 30 JKEALN CCc1ccc(N=C2S/C(=C/c3cc([N+](=O)[O-])ccc3O)C(=O)N2c2ccc(CC)cc2)cc1 ZINC000252638103 570090186 /nfs/dbraw/zinc/09/01/86/570090186.db2.gz XZJDJARLEJEXOZ-GUGSDYAWSA-N 0 2 473.554 6.234 50 30 JKEALN CCc1ccc(NC(=O)CSc2nc3ccc(N=Cc4cc([N+](=O)[O-])ccc4O)cc3s2)cc1 ZINC000252643498 570090620 /nfs/dbraw/zinc/09/06/20/570090620.db2.gz ZVBVVMSBWNLAJC-UHFFFAOYSA-N 0 2 492.582 5.954 50 30 JKEALN