smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@](NC(C)=O)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F ZINC000004548666 204051660 /nfs/dbraw/zinc/05/16/60/204051660.db2.gz DSMCVJNGBHTKCU-CQSZACIVSA-N 0 2 375.372 2.478 50 30 GEEALN CCOC(=O)c1sc(N=NC(C#N)C(=O)OCC)c(C(=O)OCC)c1C ZINC000013476224 520398253 /nfs/dbraw/zinc/39/82/53/520398253.db2.gz GJABWROVGKWFCI-ZDLGFXPLSA-N 0 2 381.410 2.265 50 30 GEEALN COc1cc(/C=N/N=C2/NC(=O)C(CC(=O)Nc3ccccc3)S2)ccc1O ZINC000001242435 521988163 /nfs/dbraw/zinc/98/81/63/521988163.db2.gz SVUYIUFYCVBGHQ-YODDIOPGSA-N 0 2 398.444 2.351 50 30 GEEALN COc1cc(/C=N/N=C2/NC(=O)[C@H](CC(=O)Nc3ccccc3)S2)ccc1O ZINC000001242435 521988192 /nfs/dbraw/zinc/98/81/92/521988192.db2.gz SVUYIUFYCVBGHQ-YODDIOPGSA-N 0 2 398.444 2.351 50 30 GEEALN N#Cc1cccc(NC(=O)CSc2nnc(-c3ccccc3N)c(=O)[nH]2)c1 ZINC000006508270 570461157 /nfs/dbraw/zinc/46/11/57/570461157.db2.gz 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C=CCOc1cccc(-c2nnc(CCC(=O)NCc3ccccn3)c(=O)[nH]2)c1 ZINC000034764706 519051443 /nfs/dbraw/zinc/05/14/43/519051443.db2.gz GZNCDWVHKFBUCU-UHFFFAOYSA-N 0 2 391.431 2.453 50 30 GEEALN COc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccccc3O)NC2=O)cc1 ZINC000004536376 570847146 /nfs/dbraw/zinc/84/71/46/570847146.db2.gz RQZLFXIGWDNMMB-YODDIOPGSA-N 0 2 398.444 2.351 50 30 GEEALN COc1ccc(NC(=O)C[C@@H]2S/C(=N/N=C/c3ccccc3O)NC2=O)cc1 ZINC000004536376 570847151 /nfs/dbraw/zinc/84/71/51/570847151.db2.gz RQZLFXIGWDNMMB-YODDIOPGSA-N 0 2 398.444 2.351 50 30 GEEALN O=S(=O)(N=C1CCCN1)c1cccc(NS(=O)(=O)c2ccccc2F)c1 ZINC000016152908 570915520 /nfs/dbraw/zinc/91/55/20/570915520.db2.gz MJHBDHAYYCJKKT-UHFFFAOYSA-N 0 2 397.453 2.097 50 30 GEEALN Cc1cc(O)c(C(=O)C=Cc2cc3ccccc3nc2N2CCOCC2)c(=O)o1 ZINC000003547012 204012762 /nfs/dbraw/zinc/01/27/62/204012762.db2.gz LFPSPQYCKBXERX-YJJPMGAVSA-N 0 2 392.411 2.300 50 30 GEEALN CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccc(F)cc2)[C@@H](C#N)C(=O)N3)CC1 ZINC000067225196 521047581 /nfs/dbraw/zinc/04/75/81/521047581.db2.gz TUBRQWYMJWWMCP-HUUCEWRRSA-N 0 2 381.411 2.369 50 30 GEEALN CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccc(F)cc2)C(C#N)C(=O)N3)CC1 ZINC000067225196 521047596 /nfs/dbraw/zinc/04/75/96/521047596.db2.gz TUBRQWYMJWWMCP-HUUCEWRRSA-N 0 2 381.411 2.369 50 30 GEEALN CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccccc2F)C(C#N)C(=O)N3)CC1 ZINC000057531196 521048558 /nfs/dbraw/zinc/04/85/58/521048558.db2.gz XQTMRSGDVZHZPE-DZGCQCFKSA-N 0 2 381.411 2.369 50 30 GEEALN CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccccc2F)[C@H](C#N)C(=O)N3)CC1 ZINC000057531196 521048566 /nfs/dbraw/zinc/04/85/66/521048566.db2.gz XQTMRSGDVZHZPE-DZGCQCFKSA-N 0 2 381.411 2.369 50 30 GEEALN CC[C@H](C)/N=C1\NC(=O)C(CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1 ZINC000006671591 523820655 /nfs/dbraw/zinc/82/06/55/523820655.db2.gz NNDHGJAZLRHBCN-ZANVPECISA-N 0 2 380.426 2.318 50 30 GEEALN CC[C@H](C)/N=C1\NC(=O)[C@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1 ZINC000006671591 523820662 /nfs/dbraw/zinc/82/06/62/523820662.db2.gz NNDHGJAZLRHBCN-ZANVPECISA-N 0 2 380.426 2.318 50 30 GEEALN Cc1cccc(NN=C2C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)c1C ZINC000100538351 524529179 /nfs/dbraw/zinc/52/91/79/524529179.db2.gz HTSOPLVEIWYVCD-LTGZKZEYSA-N 0 2 396.432 2.470 50 30 GEEALN C=CCNC(=O)c1ccc(Cn2c(=O)c3cc4c(cc3[nH]c2=S)OCO4)cc1 ZINC000002975390 518933274 /nfs/dbraw/zinc/93/32/74/518933274.db2.gz HFEKMGSBRKRHBO-UHFFFAOYSA-N 0 2 395.440 2.378 50 30 GEEALN CCOC(=O)c1c(C)c(C)sc1NC(=O)CC1S/C(=N/C)N(C)C1=O ZINC000012377715 570472411 /nfs/dbraw/zinc/47/24/11/570472411.db2.gz AQMWZJMIANAXFM-VXFCLOCWSA-N 0 2 383.495 2.430 50 30 GEEALN CCOC(=O)c1c(C)c(C)sc1NC(=O)C[C@@H]1S/C(=N/C)N(C)C1=O ZINC000012377715 570472412 /nfs/dbraw/zinc/47/24/12/570472412.db2.gz AQMWZJMIANAXFM-VXFCLOCWSA-N 0 2 383.495 2.430 50 30 GEEALN Cc1c(C#N)c(NC(=O)CSc2nnc(C)c(=O)[nH]2)[nH]c1Cc1ccccc1 ZINC000036235011 570577571 /nfs/dbraw/zinc/57/75/71/570577571.db2.gz YBJWVUYWIPJWKH-UHFFFAOYSA-N 0 2 394.460 2.303 50 30 GEEALN C=C(C)C[NH+]1CCN(C[C@H](CC(=O)Nc2ccc3cc[nH]c3c2)C(=O)[O-])CC1 ZINC000072404434 570769686 /nfs/dbraw/zinc/76/96/86/570769686.db2.gz NOSHDLDXZOOOBZ-KRWDZBQOSA-N 0 2 384.480 2.391 50 30 GEEALN COC(=O)[C@](NC(C)=O)(Nc1sc2c(c1C#N)CCCC2)C(F)(F)F ZINC000004548669 204051876 /nfs/dbraw/zinc/05/18/76/204051876.db2.gz DSMCVJNGBHTKCU-AWEZNQCLSA-N 0 2 375.372 2.478 50 30 GEEALN COCCCn1cc(C(=O)c2cc(Br)ccc2O)cc(C#N)c1=O ZINC000005863359 204154816 /nfs/dbraw/zinc/15/48/16/204154816.db2.gz VHVBFTVZEVVGBO-UHFFFAOYSA-N 0 2 391.221 2.456 50 30 GEEALN Cn1ncc2c1nc(-c1cccnc1)nc2N1CCN(c2ncccc2C#N)CC1 ZINC000072154263 136166983 /nfs/dbraw/zinc/16/69/83/136166983.db2.gz SDDMODGDYDNQEG-UHFFFAOYSA-N 0 2 397.446 2.019 50 30 GEEALN NC(=O)C[C@H]1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000020508863 526909890 /nfs/dbraw/zinc/90/98/90/526909890.db2.gz JGQQAYSNDGZMLD-BSBNDGSWSA-N 0 2 383.429 2.422 50 30 GEEALN COC(=O)C(C(=O)OC)[C@H](C(=C(O)c1ccccc1)[N+](=O)[O-])c1ccccc1 ZINC000004860402 204083522 /nfs/dbraw/zinc/08/35/22/204083522.db2.gz YMLAXZBQLKQDKF-WBVHZDCISA-N 0 2 385.372 2.261 50 30 GEEALN COC[C@H](C)/N=C1\NC(=O)C(CC(=O)Nc2ccc(OC)c(Cl)c2)S1 ZINC000006408986 204177762 /nfs/dbraw/zinc/17/77/62/204177762.db2.gz SQJUZZBNHWEHDT-TVQRCGJNSA-N 0 2 385.873 2.300 50 30 GEEALN COC[C@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc(OC)c(Cl)c2)S1 ZINC000006408986 204177767 /nfs/dbraw/zinc/17/77/67/204177767.db2.gz SQJUZZBNHWEHDT-TVQRCGJNSA-N 0 2 385.873 2.300 50 30 GEEALN C=CCNC(=O)C1(c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)CC1 ZINC000033274698 518884254 /nfs/dbraw/zinc/88/42/54/518884254.db2.gz NTVGOFJSOWLQHW-UHFFFAOYSA-N 0 2 375.450 2.426 50 30 GEEALN CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2F)C(C#N)C(=O)N3)CC1 ZINC000057531189 521048001 /nfs/dbraw/zinc/04/80/01/521048001.db2.gz XQTMRSGDVZHZPE-HIFRSBDPSA-N 0 2 381.411 2.369 50 30 GEEALN CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2F)[C@@H](C#N)C(=O)N3)CC1 ZINC000057531189 521048006 /nfs/dbraw/zinc/04/80/06/521048006.db2.gz XQTMRSGDVZHZPE-HIFRSBDPSA-N 0 2 381.411 2.369 50 30 GEEALN Cc1cccc(NN=C2C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)c1 ZINC000006302246 570366561 /nfs/dbraw/zinc/36/65/61/570366561.db2.gz XZOAEPAEJHMSIU-HMMYKYKNSA-N 0 2 382.405 2.161 50 30 GEEALN COc1ccc([C@H](CC(=O)NS(=O)(=O)c2cccnc2)NC(C)=O)cc1 ZINC000040129898 525343013 /nfs/dbraw/zinc/34/30/13/525343013.db2.gz LNXNYYHBRGWTFH-INIZCTEOSA-N 0 2 377.422 2.003 50 30 GEEALN COc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccc2c(c1)N(CC#N)CC2 ZINC000065563560 525475333 /nfs/dbraw/zinc/47/53/33/525475333.db2.gz VAKSPFHCUOXJFJ-UHFFFAOYSA-N 0 2 388.405 2.290 50 30 GEEALN O=C(CC1S/C(=N/N=C/c2ccc3c(c2)OCO3)NC1=O)Nc1ccccc1 ZINC000004794927 527141972 /nfs/dbraw/zinc/14/19/72/527141972.db2.gz OLKCMBPSPDEYQB-UWSDUSPXSA-N 0 2 396.428 2.366 50 30 GEEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccc3c(c2)OCO3)NC1=O)Nc1ccccc1 ZINC000004794927 527141982 /nfs/dbraw/zinc/14/19/82/527141982.db2.gz OLKCMBPSPDEYQB-UWSDUSPXSA-N 0 2 396.428 2.366 50 30 GEEALN N#Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3N)c(=O)[nH]2)cc1 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COc1ccccc1[C@@H]1c2c(nc(N3CCC[C@H](C)C3)[nH]c2=O)NC(=O)[C@@H]1C#N ZINC000067320925 537105470 /nfs/dbraw/zinc/10/54/70/537105470.db2.gz ZZVJTYNFDOQYAT-BJJXKVORSA-N 0 2 393.447 2.239 50 30 GEEALN COc1ccccc1[C@@H]1c2c(nc(N3CCC[C@H](C)C3)[nH]c2=O)NC(=O)C1C#N ZINC000067320925 537105476 /nfs/dbraw/zinc/10/54/76/537105476.db2.gz ZZVJTYNFDOQYAT-BJJXKVORSA-N 0 2 393.447 2.239 50 30 GEEALN COc1ccc(NC(=O)CC2S/C(=N/N=C/c3ccccc3O)NC2=O)cc1 ZINC000006006703 570813851 /nfs/dbraw/zinc/81/38/51/570813851.db2.gz RQZLFXIGWDNMMB-MBTVCVBTSA-N 0 2 398.444 2.351 50 30 GEEALN COc1ccc(NC(=O)C[C@H]2S/C(=N/N=C/c3ccccc3O)NC2=O)cc1 ZINC000006006703 570813854 /nfs/dbraw/zinc/81/38/54/570813854.db2.gz RQZLFXIGWDNMMB-MBTVCVBTSA-N 0 2 398.444 2.351 50 30 GEEALN O=C(CC1S/C(=N/N=C/c2ccc([N+](=O)[O-])o2)NC1=O)Nc1ccccc1 ZINC000016489287 570925978 /nfs/dbraw/zinc/92/59/78/570925978.db2.gz HHNQBLWITZNJFH-UWONZBIMSA-N 0 2 387.377 2.138 50 30 GEEALN O=C(C[C@@H]1S/C(=N/N=C/c2ccc([N+](=O)[O-])o2)NC1=O)Nc1ccccc1 ZINC000016489287 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GEEALN CC/N=C1\SC(CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1CC ZINC000100564570 520210614 /nfs/dbraw/zinc/21/06/14/520210614.db2.gz YZDJBANDQCLGDG-DVSFIDLUSA-N 0 2 390.509 2.192 50 30 GEEALN CC/N=C1\S[C@H](CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1CC ZINC000100564570 520210624 /nfs/dbraw/zinc/21/06/24/520210624.db2.gz YZDJBANDQCLGDG-DVSFIDLUSA-N 0 2 390.509 2.192 50 30 GEEALN COc1ccc(NC(=O)CC2S/C(=N\C3CCCC3)NC2=O)c([N+](=O)[O-])c1 ZINC000006077745 570667109 /nfs/dbraw/zinc/66/71/09/570667109.db2.gz QIHFYHYZCZXBOH-CQSZACIVSA-N 0 2 392.437 2.462 50 30 GEEALN COc1ccc(NC(=O)C[C@H]2S/C(=N\C3CCCC3)NC2=O)c([N+](=O)[O-])c1 ZINC000006077745 570667113 /nfs/dbraw/zinc/66/71/13/570667113.db2.gz QIHFYHYZCZXBOH-CQSZACIVSA-N 0 2 392.437 2.462 50 30 GEEALN O=C(CC1S/C(=N/N=C/c2ccc([N+](=O)[O-])o2)NC1=O)Nc1ccccc1 ZINC000016489282 570926124 /nfs/dbraw/zinc/92/61/24/570926124.db2.gz HHNQBLWITZNJFH-UDPFGDFPSA-N 0 2 387.377 2.138 50 30 GEEALN O=C(C[C@H]1S/C(=N/N=C/c2ccc([N+](=O)[O-])o2)NC1=O)Nc1ccccc1 ZINC000016489282 570926128 /nfs/dbraw/zinc/92/61/28/570926128.db2.gz HHNQBLWITZNJFH-UDPFGDFPSA-N 0 2 387.377 2.138 50 30 GEEALN CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccc(F)cc2)[C@H](C#N)C(=O)N3)CC1 ZINC000067225195 521049305 /nfs/dbraw/zinc/04/93/05/521049305.db2.gz TUBRQWYMJWWMCP-GJZGRUSLSA-N 0 2 381.411 2.369 50 30 GEEALN CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccc(F)cc2)C(C#N)C(=O)N3)CC1 ZINC000067225195 521049314 /nfs/dbraw/zinc/04/93/14/521049314.db2.gz TUBRQWYMJWWMCP-GJZGRUSLSA-N 0 2 381.411 2.369 50 30 GEEALN COc1cc2nc(C)n(/N=C/c3cc([N+](=O)[O-])ccc3O)c(=O)c2cc1OC ZINC000036223815 523064703 /nfs/dbraw/zinc/06/47/03/523064703.db2.gz HCSIVCWABKEGEL-DJKKODMXSA-N 0 2 384.348 2.218 50 30 GEEALN O=C(COc1ccc(/N=C\c2ccc(O)c([N+](=O)[O-])c2)cc1)N1CCOCC1 ZINC000100846609 526946220 /nfs/dbraw/zinc/94/62/20/526946220.db2.gz CLWREQJWJFJADK-NDENLUEZSA-N 0 2 385.376 2.289 50 30 GEEALN O=C(COc1ccc(/N=C/c2ccc(O)c([N+](=O)[O-])c2)cc1)N1CCOCC1 ZINC000013564543 526947136 /nfs/dbraw/zinc/94/71/36/526947136.db2.gz CLWREQJWJFJADK-UDWIEESQSA-N 0 2 385.376 2.289 50 30 GEEALN O=[N+]([O-])c1ccc(O)c(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)c1 ZINC000033837090 570529666 /nfs/dbraw/zinc/52/96/66/570529666.db2.gz NTMHWEZRQMPWGC-XDHOZWIPSA-N 0 2 398.427 2.132 50 30 GEEALN C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccc(F)cc2)[C@@H](C#N)C(=O)N3)C1 ZINC000230074482 570667942 /nfs/dbraw/zinc/66/79/42/570667942.db2.gz HYRJVFORCTXEIJ-KCPJHIHWSA-N 0 2 381.411 2.369 50 30 GEEALN C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccc(F)cc2)C(C#N)C(=O)N3)C1 ZINC000230074482 570667946 /nfs/dbraw/zinc/66/79/46/570667946.db2.gz HYRJVFORCTXEIJ-KCPJHIHWSA-N 0 2 381.411 2.369 50 30 GEEALN N#Cc1ccc(S(=O)(=O)Nc2cnn(C[C@@H]3COc4ccccc4O3)c2)cc1 ZINC000206847998 570755971 /nfs/dbraw/zinc/75/59/71/570755971.db2.gz ODHTXHWJGBUOOS-MRXNPFEDSA-N 0 2 396.428 2.396 50 30 GEEALN COc1cc(C#N)c(NS(=O)(=O)c2ccc3[nH]c(=O)sc3c2)cc1OC ZINC000004689998 570835287 /nfs/dbraw/zinc/83/52/87/570835287.db2.gz QLQMAJSHKCIUTO-UHFFFAOYSA-N 0 2 391.430 2.279 50 30 GEEALN COc1ccccc1[C@@H]1c2c(nc(N3CCC[C@H](C)C3)[nH]c2=O)NC(=O)[C@H]1C#N ZINC000106617254 570965814 /nfs/dbraw/zinc/96/58/14/570965814.db2.gz ZZVJTYNFDOQYAT-NOLJZWGESA-N 0 2 393.447 2.239 50 30 GEEALN COc1ccccc1[C@@H]1c2c(nc(N3CCC[C@H](C)C3)[nH]c2=O)NC(=O)C1C#N ZINC000106617254 570965822 /nfs/dbraw/zinc/96/58/22/570965822.db2.gz ZZVJTYNFDOQYAT-NOLJZWGESA-N 0 2 393.447 2.239 50 30 GEEALN CC/C(=N\c1ccc(Cc2ccncc2)cc1)c1c(O)n(C)c(=O)n(C)c1=O ZINC000102442976 520180167 /nfs/dbraw/zinc/18/01/67/520180167.db2.gz IRHASLOKJTZWAV-HAVVHWLPSA-N 0 2 378.432 2.306 50 30 GEEALN CC/N=C1/SC(CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1CC ZINC000013151392 520205849 /nfs/dbraw/zinc/20/58/49/520205849.db2.gz YZDJBANDQCLGDG-QBNCKDSPSA-N 0 2 390.509 2.192 50 30 GEEALN CC/N=C1/S[C@@H](CC(=O)Nc2ccc(N3CCOCC3)cc2)C(=O)N1CC ZINC000013151392 520205869 /nfs/dbraw/zinc/20/58/69/520205869.db2.gz YZDJBANDQCLGDG-QBNCKDSPSA-N 0 2 390.509 2.192 50 30 GEEALN CCOC(=O)c1c[nH]n(C2CCN(C(=O)Nc3cccc(C#N)c3)CC2)c1=N ZINC000101396133 570821636 /nfs/dbraw/zinc/82/16/36/570821636.db2.gz MWVVOSKNVZEQLB-UHFFFAOYSA-N 0 2 382.424 2.213 50 30 GEEALN Cc1cccc2c1[nH]cc(C(=O)N1CCN(c3ccc(C#N)cc3)C(=O)C1)c2=O ZINC000077520823 136172438 /nfs/dbraw/zinc/17/24/38/136172438.db2.gz WVLYUZGLRDZHSI-UHFFFAOYSA-N 0 2 386.411 2.197 50 30 GEEALN O=C(CC1S/C(=N/N=C/c2ccc3c(c2)OCO3)NC1=O)Nc1ccccc1 ZINC000004794926 527183895 /nfs/dbraw/zinc/18/38/95/527183895.db2.gz OLKCMBPSPDEYQB-OVEPSTSESA-N 0 2 396.428 2.366 50 30 GEEALN O=C(C[C@H]1S/C(=N/N=C/c2ccc3c(c2)OCO3)NC1=O)Nc1ccccc1 ZINC000004794926 527183904 /nfs/dbraw/zinc/18/39/04/527183904.db2.gz OLKCMBPSPDEYQB-OVEPSTSESA-N 0 2 396.428 2.366 50 30 GEEALN O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2)C1=C(O)c1ccccc1 ZINC000005491454 570613370 /nfs/dbraw/zinc/61/33/70/570613370.db2.gz XYGANJWUXLRIRW-NHFXJNLRSA-N 0 2 392.455 2.441 50 30 GEEALN C/N=C1/SC(CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1C ZINC000100865901 570777818 /nfs/dbraw/zinc/77/78/18/570777818.db2.gz SRHJLRDICUZYCA-IEBXDZTQSA-N 0 2 395.506 2.302 50 30 GEEALN C/N=C1/S[C@H](CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1C ZINC000100865901 570777824 /nfs/dbraw/zinc/77/78/24/570777824.db2.gz SRHJLRDICUZYCA-IEBXDZTQSA-N 0 2 395.506 2.302 50 30 GEEALN O=[N+]([O-])c1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1O ZINC000252610056 571009522 /nfs/dbraw/zinc/00/95/22/571009522.db2.gz HYNSROFRFNQYRU-UHFFFAOYSA-N 0 2 398.427 2.132 50 30 GEEALN O=[N+]([O-])c1cc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)ccc1O ZINC000252610056 571009525 /nfs/dbraw/zinc/00/95/25/571009525.db2.gz HYNSROFRFNQYRU-UHFFFAOYSA-N 0 2 398.427 2.132 50 30 GEEALN COc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(C(C)=O)c3)C2=O)cc1 ZINC000004738598 570400156 /nfs/dbraw/zinc/40/01/56/570400156.db2.gz LDMKPKWXAJZDHT-RYFGYPJOSA-N 0 2 379.372 2.499 50 30 GEEALN CCOC(=O)c1c(C)c(C)sc1NC(=O)CC1S/C(=N/C)N(C)C1=O ZINC000012377716 570472392 /nfs/dbraw/zinc/47/23/92/570472392.db2.gz AQMWZJMIANAXFM-ONJZUOQNSA-N 0 2 383.495 2.430 50 30 GEEALN CCOC(=O)c1c(C)c(C)sc1NC(=O)C[C@H]1S/C(=N/C)N(C)C1=O ZINC000012377716 570472394 /nfs/dbraw/zinc/47/23/94/570472394.db2.gz AQMWZJMIANAXFM-ONJZUOQNSA-N 0 2 383.495 2.430 50 30 GEEALN COc1cc(C=NNc2nnc(-c3ccccc3)c(=O)[nH]2)cc([N+](=O)[O-])c1O ZINC000031843535 570506629 /nfs/dbraw/zinc/50/66/29/570506629.db2.gz FMPHVUMGTOWUPV-NVMNQCDNSA-N 0 2 382.336 2.313 50 30 GEEALN C/C(=N\N=C1\NC(=O)C(CC(=O)Nc2ccccc2)S1)c1ccc(O)cc1O ZINC000005101365 570541653 /nfs/dbraw/zinc/54/16/53/570541653.db2.gz MYVZYXJEJYFWQZ-CNPYVQQSSA-N 0 2 398.444 2.438 50 30 GEEALN C/C(=N\N=C1\NC(=O)[C@@H](CC(=O)Nc2ccccc2)S1)c1ccc(O)cc1O ZINC000005101365 570541656 /nfs/dbraw/zinc/54/16/56/570541656.db2.gz MYVZYXJEJYFWQZ-CNPYVQQSSA-N 0 2 398.444 2.438 50 30 GEEALN COc1ccc(C2=NN(CCO)C(=O)C2=NNc2ccc3ncccc3c2)cc1 ZINC000102033635 570840702 /nfs/dbraw/zinc/84/07/02/570840702.db2.gz PIDZSACKLABDTH-HIXSDJFHSA-N 0 2 389.415 2.250 50 30 GEEALN CN(C)C(=O)c1ccc(-n2cc(C(=O)c3ccccc3O)cc(C#N)c2=O)cc1 ZINC000014165398 210105624 /nfs/dbraw/zinc/10/56/24/210105624.db2.gz JTXWCBXURCZYFX-UHFFFAOYSA-N 0 2 387.395 2.348 50 30 GEEALN CC[C@H](C)/N=C1\NC(=O)C(CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1 ZINC000006671595 523821353 /nfs/dbraw/zinc/82/13/53/523821353.db2.gz NNDHGJAZLRHBCN-TVQRCGJNSA-N 0 2 380.426 2.318 50 30 GEEALN CC[C@H](C)/N=C1\NC(=O)[C@@H](CC(=O)Nc2ccc([N+](=O)[O-])cc2OC)S1 ZINC000006671595 523821362 /nfs/dbraw/zinc/82/13/62/523821362.db2.gz NNDHGJAZLRHBCN-TVQRCGJNSA-N 0 2 380.426 2.318 50 30 GEEALN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1 ZINC000004738556 570399927 /nfs/dbraw/zinc/39/99/27/570399927.db2.gz ZSNMNYDUUSEGGT-LKKXKRCMSA-N 0 2 383.335 2.214 50 30 GEEALN COC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000004738559 570399961 /nfs/dbraw/zinc/39/99/61/570399961.db2.gz SYQCKCUEOJAKKX-SBUZPKSBSA-N 0 2 383.335 2.214 50 30 GEEALN COc1ccc(N2C(=O)NC(=O)C(C=Nc3cccc(C(C)=O)c3)C2=O)cc1 ZINC000101585683 570826761 /nfs/dbraw/zinc/82/67/61/570826761.db2.gz CTRGXWXEBYXSEZ-SRZZPIQSSA-N 0 2 379.372 2.193 50 30 GEEALN C/N=C1\SC(CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1C ZINC000016711645 210194812 /nfs/dbraw/zinc/19/48/12/210194812.db2.gz SRHJLRDICUZYCA-FJTVPBJSSA-N 0 2 395.506 2.302 50 30 GEEALN C/N=C1\S[C@@H](CC(=O)Nc2sc3c(c2C(=O)OC)CCCC3)C(=O)N1C ZINC000016711645 210194818 /nfs/dbraw/zinc/19/48/18/210194818.db2.gz SRHJLRDICUZYCA-FJTVPBJSSA-N 0 2 395.506 2.302 50 30 GEEALN COCC/N=C1/NC(=O)C(CC(=O)Nc2ccccc2Br)S1 ZINC000007882747 531542745 /nfs/dbraw/zinc/54/27/45/531542745.db2.gz MSXHKVLQUXGJCL-LLVKDONJSA-N 0 2 386.271 2.012 50 30 GEEALN COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2ccccc2Br)S1 ZINC000007882747 531542750 /nfs/dbraw/zinc/54/27/50/531542750.db2.gz MSXHKVLQUXGJCL-LLVKDONJSA-N 0 2 386.271 2.012 50 30 GEEALN C=CCOc1ccc(-c2nnc(CCC(=O)NCC3CC3)c(=O)[nH]2)cc1OC ZINC000034766244 519009027 /nfs/dbraw/zinc/00/90/27/519009027.db2.gz CACRBGKWFFLGSI-UHFFFAOYSA-N 0 2 384.436 2.276 50 30 GEEALN COc1ccccc1CNC(=O)C[C@H]1S/C(=N\N=C\c2ccccc2)NC1=O ZINC000005101385 524468069 /nfs/dbraw/zinc/46/80/69/524468069.db2.gz RJPDDVZMYREVNL-ORWNMUSCSA-N 0 2 396.472 2.323 50 30 GEEALN COc1ccccc1CNC(=O)CC1S/C(=N\N=C\c2ccccc2)NC1=O ZINC000005101385 524468079 /nfs/dbraw/zinc/46/80/79/524468079.db2.gz RJPDDVZMYREVNL-ORWNMUSCSA-N 0 2 396.472 2.323 50 30 GEEALN COc1ccccc1NC(=O)CC1S/C(=N\N=C\c2cccc(O)c2)NC1=O ZINC000005102057 524602223 /nfs/dbraw/zinc/60/22/23/524602223.db2.gz MZVBFCCWBWTACB-MBTVCVBTSA-N 0 2 398.444 2.351 50 30 GEEALN COc1ccccc1NC(=O)C[C@H]1S/C(=N\N=C\c2cccc(O)c2)NC1=O ZINC000005102057 524602230 /nfs/dbraw/zinc/60/22/30/524602230.db2.gz MZVBFCCWBWTACB-MBTVCVBTSA-N 0 2 398.444 2.351 50 30 GEEALN O=S(=O)(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)c1cccs1 ZINC000023243091 527254159 /nfs/dbraw/zinc/25/41/59/527254159.db2.gz LOAPEWRHVMVGKG-UHFFFAOYSA-N 0 2 385.492 2.020 50 30 GEEALN COC(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000004738560 570399870 /nfs/dbraw/zinc/39/98/70/570399870.db2.gz SYQCKCUEOJAKKX-LKKXKRCMSA-N 0 2 383.335 2.214 50 30 GEEALN C#CCNc1nc2cc3c(cc2nc1NS(=O)(=O)c1ccccc1)OCCO3 ZINC000007109532 212082494 /nfs/dbraw/zinc/08/24/94/212082494.db2.gz RRCBXGSNSBBBCX-UHFFFAOYSA-N 0 2 396.428 2.247 50 30 GEEALN Cc1oc(C(=O)Nc2n[nH]c(C(F)(F)F)n2)cc1S(=O)(=O)N1CCCC1 ZINC000048277728 570230331 /nfs/dbraw/zinc/23/03/31/570230331.db2.gz JEDQZIHQCOXWIE-UHFFFAOYSA-N 0 2 393.347 2.146 50 30 GEEALN C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccccc2F)C(C#N)C(=O)N3)C1 ZINC000230074323 570667784 /nfs/dbraw/zinc/66/77/84/570667784.db2.gz DJAKDCWKTIIYRX-UXIGCNINSA-N 0 2 381.411 2.369 50 30 GEEALN C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccccc2F)[C@@H](C#N)C(=O)N3)C1 ZINC000230074323 570667787 /nfs/dbraw/zinc/66/77/87/570667787.db2.gz DJAKDCWKTIIYRX-UXIGCNINSA-N 0 2 381.411 2.369 50 30 GEEALN N#Cc1nc(NC(=O)[C@@H]2CCN(c3cc(Cl)ccc3Cl)C2=O)[nH]c1C#N ZINC000155704505 222529954 /nfs/dbraw/zinc/52/99/54/222529954.db2.gz OAECXDLVRLQZTP-VIFPVBQESA-N 0 2 389.202 2.451 50 30 GEEALN CC/N=C1/S[C@@H](CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1CC ZINC000102697232 520206338 /nfs/dbraw/zinc/20/63/38/520206338.db2.gz PKQGWJGIBVURJG-QBNCKDSPSA-N 0 2 393.509 2.092 50 30 GEEALN CC/N=C1/S[C@H](CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1CC ZINC000102697235 520207811 /nfs/dbraw/zinc/20/78/11/520207811.db2.gz PKQGWJGIBVURJG-ZBBYCGENSA-N 0 2 393.509 2.092 50 30 GEEALN COc1ccc(C(=O)[C@@H](C#N)c2nc(C)cs2)cc1S(=O)(=O)NC1CC1 ZINC000040089616 523775805 /nfs/dbraw/zinc/77/58/05/523775805.db2.gz QICDNUDTOSKVKK-CYBMUJFWSA-N 0 2 391.474 2.391 50 30 GEEALN C=CCOc1cccc(-c2nnc(CCC(=O)NC[C@H]3CCCO3)c(=O)[nH]2)c1 ZINC000034764718 519050637 /nfs/dbraw/zinc/05/06/37/519050637.db2.gz XWEYJPQIJVSCTB-MRXNPFEDSA-N 0 2 384.436 2.037 50 30 GEEALN CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccc(F)cc2)[C@H](C#N)C(=O)N3)CC1 ZINC000067225198 521048139 /nfs/dbraw/zinc/04/81/39/521048139.db2.gz TUBRQWYMJWWMCP-LSDHHAIUSA-N 0 2 381.411 2.369 50 30 GEEALN CC1CCN(c2nc3c(c(=O)[nH]2)[C@H](c2ccc(F)cc2)C(C#N)C(=O)N3)CC1 ZINC000067225198 521048148 /nfs/dbraw/zinc/04/81/48/521048148.db2.gz TUBRQWYMJWWMCP-LSDHHAIUSA-N 0 2 381.411 2.369 50 30 GEEALN O=[N+]([O-])c1cccc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)c1O ZINC000037390738 527384934 /nfs/dbraw/zinc/38/49/34/527384934.db2.gz LUMIJHFSIDYNQM-XDHOZWIPSA-N 0 2 398.427 2.132 50 30 GEEALN CC/N=C1\S[C@H](CC(=O)NCCc2ccc(OC)c(OC)c2)C(=O)N1CC ZINC000012636068 570694208 /nfs/dbraw/zinc/69/42/08/570694208.db2.gz PKQGWJGIBVURJG-DVSFIDLUSA-N 0 2 393.509 2.092 50 30 GEEALN COCC/N=C1/NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1 ZINC000007882743 531542496 /nfs/dbraw/zinc/54/24/96/531542496.db2.gz XXBZQHXEVNUVIX-LLVKDONJSA-N 0 2 375.372 2.268 50 30 GEEALN COCC/N=C1/NC(=O)[C@@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S1 ZINC000007882743 531542508 /nfs/dbraw/zinc/54/25/08/531542508.db2.gz XXBZQHXEVNUVIX-LLVKDONJSA-N 0 2 375.372 2.268 50 30 GEEALN COCC/N=C1/NC(=O)C(CC(=O)Nc2cccc(C(F)(F)F)c2)S1 ZINC000007882742 531542832 /nfs/dbraw/zinc/54/28/32/531542832.db2.gz XXBZQHXEVNUVIX-NSHDSACASA-N 0 2 375.372 2.268 50 30 GEEALN COCC/N=C1/NC(=O)[C@H](CC(=O)Nc2cccc(C(F)(F)F)c2)S1 ZINC000007882742 531542838 /nfs/dbraw/zinc/54/28/38/531542838.db2.gz XXBZQHXEVNUVIX-NSHDSACASA-N 0 2 375.372 2.268 50 30 GEEALN Cc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)N=C3CCCN3)cc2)s1 ZINC000025059421 531610774 /nfs/dbraw/zinc/61/07/74/531610774.db2.gz RAXOACDTYBWBMH-UHFFFAOYSA-N 0 2 399.519 2.328 50 30 GEEALN C=CCNC(=O)c1ccc(NC(=O)CC2SC(N3CCCC3)=NC2=O)cc1 ZINC000008271313 212095855 /nfs/dbraw/zinc/09/58/55/212095855.db2.gz JAFPNKDLNRCNIW-HNNXBMFYSA-N 0 2 386.477 2.025 50 30 GEEALN C=CCNC(=O)c1ccc(NC(=O)C[C@@H]2SC(N3CCCC3)=NC2=O)cc1 ZINC000008271313 212095854 /nfs/dbraw/zinc/09/58/54/212095854.db2.gz JAFPNKDLNRCNIW-HNNXBMFYSA-N 0 2 386.477 2.025 50 30 GEEALN C=CCCOc1ccc(-c2nnc(CCC(=O)NCCCOC)c(=O)[nH]2)cc1 ZINC000034764279 518708680 /nfs/dbraw/zinc/70/86/80/518708680.db2.gz ZCPPVXZJFYHVKY-UHFFFAOYSA-N 0 2 386.452 2.284 50 30 GEEALN CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccc(F)cc2)[C@@H](C#N)C(=O)N3)CC1 ZINC000067225190 521048435 /nfs/dbraw/zinc/04/84/35/521048435.db2.gz TUBRQWYMJWWMCP-CABCVRRESA-N 0 2 381.411 2.369 50 30 GEEALN CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccc(F)cc2)C(C#N)C(=O)N3)CC1 ZINC000067225190 521048445 /nfs/dbraw/zinc/04/84/45/521048445.db2.gz TUBRQWYMJWWMCP-CABCVRRESA-N 0 2 381.411 2.369 50 30 GEEALN C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccc(F)cc2)[C@@H](C#N)C(=O)N3)C1 ZINC000067602172 222148757 /nfs/dbraw/zinc/14/87/57/222148757.db2.gz HYRJVFORCTXEIJ-DFBGVHRSSA-N 0 2 381.411 2.369 50 30 GEEALN C[C@@H]1CCCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccc(F)cc2)C(C#N)C(=O)N3)C1 ZINC000067602172 222148762 /nfs/dbraw/zinc/14/87/62/222148762.db2.gz HYRJVFORCTXEIJ-DFBGVHRSSA-N 0 2 381.411 2.369 50 30 GEEALN Cc1[nH]n(-c2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(=O)c1C=NCCO ZINC000003140148 570709069 /nfs/dbraw/zinc/70/90/69/570709069.db2.gz GRWBPLUKNXSQNC-LKNXVUQUSA-N 0 2 385.239 2.460 50 30 GEEALN COc1ccc(N2C(=O)NC(=O)C(=CNc3cccc([N+](=O)[O-])c3)C2=O)cc1 ZINC000004738591 570399804 /nfs/dbraw/zinc/39/98/04/570399804.db2.gz NUOKYAZGDWFGOE-GDXCHIGESA-N 0 2 382.332 2.205 50 30 GEEALN CCOC(=O)c1sc(N=NC(C#N)C(=O)OCC)c(C(=O)OCC)c1C ZINC000001786796 212257916 /nfs/dbraw/zinc/25/79/16/212257916.db2.gz GJABWROVGKWFCI-VCHYOVAHSA-N 0 2 381.410 2.265 50 30 GEEALN N#Cc1cnn(-c2ccccc2NS(=O)(=O)c2cccc3nsnc32)c1N ZINC000019079982 221397003 /nfs/dbraw/zinc/39/70/03/221397003.db2.gz BGRFJRWWKZUXOW-UHFFFAOYSA-N 0 2 397.445 2.132 50 30 GEEALN CC(=O)c1cccc(NC(=O)CC2SC(=NN=Cc3ccco3)NC2=O)c1 ZINC000005459621 518431167 /nfs/dbraw/zinc/43/11/67/518431167.db2.gz COIDXNQONGHPJZ-RPJLVFAOSA-N 0 2 384.417 2.433 50 30 GEEALN CC(=O)c1cccc(NC(=O)C[C@@H]2SC(=NN=Cc3ccco3)NC2=O)c1 ZINC000005459621 518431178 /nfs/dbraw/zinc/43/11/78/518431178.db2.gz COIDXNQONGHPJZ-RPJLVFAOSA-N 0 2 384.417 2.433 50 30 GEEALN CCOc1cc(C=[NH+]Nc2nnc(SCC(=O)N(CC)CC)[n-]2)ccc1O ZINC000020608568 520641687 /nfs/dbraw/zinc/64/16/87/520641687.db2.gz SGZDMSLYYCOSRL-VCHYOVAHSA-N 0 2 392.485 2.316 50 30 GEEALN COc1ccc([C@@H](CC(=O)NS(=O)(=O)c2cccnc2)NC(C)=O)cc1 ZINC000040129900 525170849 /nfs/dbraw/zinc/17/08/49/525170849.db2.gz LNXNYYHBRGWTFH-MRXNPFEDSA-N 0 2 377.422 2.003 50 30 GEEALN COC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1 ZINC000004738555 570399911 /nfs/dbraw/zinc/39/99/11/570399911.db2.gz ZSNMNYDUUSEGGT-SBUZPKSBSA-N 0 2 383.335 2.214 50 30 GEEALN C/N=C1/SC(CC(=O)OC)C(=O)N1CCc1c[nH]c2ccc(OC)cc12 ZINC000005274661 570547891 /nfs/dbraw/zinc/54/78/91/570547891.db2.gz NQNSRMNDHFHWOR-AMGRQBIBSA-N 0 2 375.450 2.212 50 30 GEEALN C/N=C1/S[C@H](CC(=O)OC)C(=O)N1CCc1c[nH]c2ccc(OC)cc12 ZINC000005274661 570547894 /nfs/dbraw/zinc/54/78/94/570547894.db2.gz NQNSRMNDHFHWOR-AMGRQBIBSA-N 0 2 375.450 2.212 50 30 GEEALN CCOc1ccc(N2C(=O)NC(=O)C(=NNc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000013118879 136200954 /nfs/dbraw/zinc/20/09/54/136200954.db2.gz HGPUETHOTHAHOE-QNGOZBTKSA-N 0 2 397.347 2.044 50 30 GEEALN CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2F)C(C#N)C(=O)N3)CC1 ZINC000057531192 521047719 /nfs/dbraw/zinc/04/77/19/521047719.db2.gz XQTMRSGDVZHZPE-ZFWWWQNUSA-N 0 2 381.411 2.369 50 30 GEEALN CC1CCN(c2nc3c(c(=O)[nH]2)[C@@H](c2ccccc2F)[C@H](C#N)C(=O)N3)CC1 ZINC000057531192 521047737 /nfs/dbraw/zinc/04/77/37/521047737.db2.gz XQTMRSGDVZHZPE-ZFWWWQNUSA-N 0 2 381.411 2.369 50 30 GEEALN NC(=O)C[C@@H]1S/C(=N\c2ccccc2)N(Cc2ccc3c(c2)OCO3)C1=O ZINC000020508860 526905794 /nfs/dbraw/zinc/90/57/94/526905794.db2.gz JGQQAYSNDGZMLD-XOMICKMZSA-N 0 2 383.429 2.422 50 30 GEEALN COc1ccc(N2C(=O)NC(=O)C(=CNc3cccc(C(C)=O)c3)C2=O)cc1 ZINC000004738597 570400173 /nfs/dbraw/zinc/40/01/73/570400173.db2.gz LDMKPKWXAJZDHT-LASGFXPTSA-N 0 2 379.372 2.499 50 30 GEEALN C=C(C)C[NH+]1CCN(C[C@@H](CC(=O)Nc2ccc3cc[nH]c3c2)C(=O)[O-])CC1 ZINC000072404433 570769436 /nfs/dbraw/zinc/76/94/36/570769436.db2.gz NOSHDLDXZOOOBZ-QGZVFWFLSA-N 0 2 384.480 2.391 50 30 GEEALN