smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC=CC(=O)[C@H](C(=O)OC(C)(C)C)[C@@H](c1ccccc1)C(C)[N+](=O)[O-] ZINC000257346772 563970679 /nfs/dbraw/zinc/97/06/79/563970679.db2.gz HTQLNQIWJBMCJJ-YHCOECPMSA-N 0 3 347.411 3.539 40 30 EHEBHN C=CCN1CCC[C@@]12CCCN(C(=O)c1ccc(CCC)cc1)C2 ZINC000096214768 564066554 /nfs/dbraw/zinc/06/65/54/564066554.db2.gz JJCQYMQOQGMTFA-OAQYLSRUSA-N 0 3 326.484 3.896 40 30 EHEBHN Cc1nn(CCC#N)c(C)c1[C@@H]1C=C[C@@H](NCc2ccc(F)cc2)C1 ZINC000008623905 564166151 /nfs/dbraw/zinc/16/61/51/564166151.db2.gz APPVWRMZMDJVIW-IEBWSBKVSA-N 0 3 338.430 3.755 40 30 biogenic,in-vitro EHEBHN CCN(CC)[C@H]1C2=C(CCCC2)OS(=O)(=O)[C@@H]1c1ccccc1 ZINC000031772330 202209993 /nfs/dbraw/zinc/20/99/93/202209993.db2.gz AKUNJHULMSKPJC-ZWKOTPCHSA-N 0 3 335.469 3.626 40 30 EHEBHN N#Cc1ccc(CN2CC[C@H](c3nnc(-c4ccccc4F)o3)C2)cc1 ZINC000049170524 204369894 /nfs/dbraw/zinc/36/98/94/204369894.db2.gz XSIOFMPRFQZDTQ-INIZCTEOSA-N 0 3 348.381 3.737 40 30 biogenic,in-vitro EHEBHN CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)[C@@H]2c1ccc(F)cc1 ZINC000005231379 563523724 /nfs/dbraw/zinc/52/37/24/563523724.db2.gz XKUKBYWGAGZROI-WFASDCNBSA-N 0 3 328.412 3.623 40 30 EHEBHN CCN(CC)CC1=C/C(=N\c2cc(OC)cc3cccnc32)C=CC1=O ZINC000016931832 563826083 /nfs/dbraw/zinc/82/60/83/563826083.db2.gz DTVXZYWENGTIRL-QJOMJCCJSA-N 0 3 349.434 3.723 40 30 EHEBHN C=CCN1CCC[C@]12CCCN(C(=O)Nc1cccc(CC)c1)C2 ZINC000096214786 564066571 /nfs/dbraw/zinc/06/65/71/564066571.db2.gz IGSMCENGVAEUHZ-FQEVSTJZSA-N 0 3 327.472 3.897 40 30 EHEBHN N#Cc1cccc(CN2CC[C@H](c3nnc(-c4ccccc4)o3)C2)c1 ZINC000049169296 204370004 /nfs/dbraw/zinc/37/00/04/204370004.db2.gz MTRSPGTZHYDCLN-SFHVURJKSA-N 0 3 330.391 3.598 40 30 biogenic,in-vitro EHEBHN CCC1S/C(=N/N=C\c2ccco2)N(c2ccc(F)cc2)C1=O ZINC000009189567 563642597 /nfs/dbraw/zinc/64/25/97/563642597.db2.gz XCNZYAJNAYUKSU-WVHBNEAGSA-N 0 3 331.372 3.667 40 30 EHEBHN Cc1cccc(CN2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)c1 ZINC000009063019 564127628 /nfs/dbraw/zinc/12/76/28/564127628.db2.gz WUSHZABOIBFZPD-UHFFFAOYSA-N 0 3 347.462 3.912 40 30 EHEBHN CCN(CC)CC1=C/C(=N/c2cc(OC)cc3cccnc32)C=CC1=O ZINC000005119396 563521318 /nfs/dbraw/zinc/52/13/18/563521318.db2.gz DTVXZYWENGTIRL-HAVVHWLPSA-N 0 3 349.434 3.723 40 30 EHEBHN CC[NH+](CC)CCOC(=O)C([S-])(c1ccccc1)c1ccccc1 ZINC000031946819 563913244 /nfs/dbraw/zinc/91/32/44/563913244.db2.gz BRHQQFRINPNBPY-UHFFFAOYSA-N 0 3 343.492 3.745 40 30 EHEBHN C=CCSc1nc2c(c(-c3cccs3)c1C#N)CN(C)CC2 ZINC000019597280 212050024 /nfs/dbraw/zinc/05/00/24/212050024.db2.gz HEEPSXCPBMSQPT-UHFFFAOYSA-N 0 3 327.478 3.948 40 30 EHEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)c1ccc(-c2ccccc2)cc1 ZINC000008300011 564164105 /nfs/dbraw/zinc/16/41/05/564164105.db2.gz PACROSSDXDNKMP-BULFRSBZSA-N 0 3 346.474 3.980 40 30 biogenic,in-vitro EHEBHN CCCCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO ZINC000077312319 203380040 /nfs/dbraw/zinc/38/00/40/203380040.db2.gz UQAUXYMLKGFKBX-ZCNNSNEGSA-N 0 3 345.568 3.899 40 30 in-vitro,metabolite EHEBHN CC1S/C(=N/N=C\c2ccco2)N(c2ccc(Cl)cc2)C1=O ZINC000009189569 563642707 /nfs/dbraw/zinc/64/27/07/563642707.db2.gz URYRQHGVPAQERO-WLDGERTMSA-N 0 3 333.800 3.791 40 30 EHEBHN C=CCN1[C@@H]2CCC[C@H]1CC(NC(=S)Nc1cccc(OC)c1)C2 ZINC000004857184 564005398 /nfs/dbraw/zinc/00/53/98/564005398.db2.gz KQTNGTIRGOCNJT-ALOPSCKCSA-N 0 3 345.512 3.553 40 30 EHEBHN CCN(CC)[C@@H]1C2=C(CCCC2)OS(=O)(=O)[C@H]1c1ccccc1 ZINC000031772336 202209808 /nfs/dbraw/zinc/20/98/08/202209808.db2.gz AKUNJHULMSKPJC-MSOLQXFVSA-N 0 3 335.469 3.626 40 30 EHEBHN C=CCN1[C@@H]2CCC[C@H]1CC(NC(=S)Nc1ccccc1C)C2 ZINC000004857190 564005410 /nfs/dbraw/zinc/00/54/10/564005410.db2.gz ZRLCIADDEYREGY-ALOPSCKCSA-N 0 3 329.513 3.853 40 30 EHEBHN C#CCOc1cccc(CN(Cc2ccccc2)C[C@@H]2CCCO2)c1 ZINC000013993377 518331877 /nfs/dbraw/zinc/33/18/77/518331877.db2.gz VTXUURKDILXQTC-QFIPXVFZSA-N 0 3 335.447 3.880 40 30 EHEBHN C#CCOc1ccc(CN(Cc2ccccc2)C[C@H]2CCCO2)cc1 ZINC000013993362 518323774 /nfs/dbraw/zinc/32/37/74/518323774.db2.gz OVLOKUNXRSZYRZ-JOCHJYFZSA-N 0 3 335.447 3.880 40 30 EHEBHN CC(=O)/C(=C\c1ccc(Cl)c(Cl)c1)C(=O)[C@@H](C)CN(C)C ZINC000001584688 563394260 /nfs/dbraw/zinc/39/42/60/563394260.db2.gz HSWVSWCXWXQKNO-JLATVTFTSA-N 0 3 328.239 3.733 40 30 EHEBHN C=C1C[C@@H](C)O[C@@H](c2ccc(OC[C@H](O)CN3CCCCC3)cc2)C1 ZINC000004024180 564004685 /nfs/dbraw/zinc/00/46/85/564004685.db2.gz NHCUSKSOSKGMKT-YFVAEKQCSA-N 0 3 345.483 3.708 40 30 EHEBHN C=CCN1CCC2(CC1)C[C@@H](NCc1cccnc1)c1ccccc1O2 ZINC000096242774 564066578 /nfs/dbraw/zinc/06/65/78/564066578.db2.gz YEIHZUGOZFDDNC-HXUWFJFHSA-N 0 3 349.478 3.716 40 30 EHEBHN N#Cc1ccc(CN2CC[C@H](c3nnc(-c4ccccc4)o3)C2)cc1 ZINC000049169299 204369783 /nfs/dbraw/zinc/36/97/83/204369783.db2.gz FXSDQZJLBMVCRH-SFHVURJKSA-N 0 3 330.391 3.598 40 30 biogenic,in-vitro EHEBHN CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)[C@H]2c1ccc(F)cc1 ZINC000005231368 201643273 /nfs/dbraw/zinc/64/32/73/201643273.db2.gz XKUKBYWGAGZROI-IUODEOHRSA-N 0 3 328.412 3.623 40 30 EHEBHN CC(=O)/C(=C/c1ccc(Cl)c(Cl)c1)C(=O)[C@@H](C)CN(C)C ZINC000005519526 201653359 /nfs/dbraw/zinc/65/33/59/201653359.db2.gz HSWVSWCXWXQKNO-BNDQCTAISA-N 0 3 328.239 3.733 40 30 EHEBHN CCC(C)N=Nc1nc2ccc(N3CCN(CC)CC3)cc2s1 ZINC000057332253 564091518 /nfs/dbraw/zinc/09/15/18/564091518.db2.gz QLAJXVRIERXFFK-UYRXBGFRSA-N 0 3 331.489 3.636 40 30 EHEBHN O=C1c2ccccc2C(=O)C1=C1C=CN(CCCN2CCCCC2)C=C1 ZINC000002024820 563418325 /nfs/dbraw/zinc/41/83/25/563418325.db2.gz QPDOHZVDJPVKAC-UHFFFAOYSA-N 0 3 348.446 3.581 40 30 EHEBHN CC(C)c1ccc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1 ZINC000020637424 212158003 /nfs/dbraw/zinc/15/80/03/212158003.db2.gz CTWFWDYCRFLXQL-CRAIPNDOSA-N 0 3 330.391 3.841 40 30 EHEBHN CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)[C@H]2c1ccc(F)cc1 ZINC000005231366 563523654 /nfs/dbraw/zinc/52/36/54/563523654.db2.gz XKUKBYWGAGZROI-SWLSCSKDSA-N 0 3 328.412 3.623 40 30 EHEBHN CC(=O)/C(=C/c1ccc(Cl)c(Cl)c1)C(=O)[C@H](C)CN(C)C ZINC000005519529 563536562 /nfs/dbraw/zinc/53/65/62/563536562.db2.gz HSWVSWCXWXQKNO-QVASGMJFSA-N 0 3 328.239 3.733 40 30 EHEBHN Cc1cc([O-])c(/C=N/c2ccc(N3CC[NH2+]CC3)cc2)c(C)c1Cl ZINC000006545685 563571698 /nfs/dbraw/zinc/57/16/98/563571698.db2.gz YMXQHYOKJYBIFN-WSDLNYQXSA-N 0 3 343.858 3.823 40 30 EHEBHN C#C[C@](C)(OC[C@@H](COCC(C)C)N1CCCC1)c1ccccc1 ZINC000003598307 518357296 /nfs/dbraw/zinc/35/72/96/518357296.db2.gz BFXRCMJRKTUNIQ-RTWAWAEBSA-N 0 3 329.484 3.689 40 30 in-man EHEBHN C=CCN1C(=O)S/C(=C/c2cc(C)n(-c3ccncc3)c2C)C1=O ZINC000409097661 564009889 /nfs/dbraw/zinc/00/98/89/564009889.db2.gz JAFQKMALALFLLV-LFIBNONCSA-N 0 3 339.420 3.711 40 30 EHEBHN C=CCN1CCC2(CC1)C[C@@H](NCc1ccoc1)c1ccccc1O2 ZINC000096079799 564066488 /nfs/dbraw/zinc/06/64/88/564066488.db2.gz HYSSDXLIQWFPBQ-LJQANCHMSA-N 0 3 338.451 3.914 40 30 EHEBHN Brc1cc(/C=N\C2CCCCC2)oc1N1CCOCC1 ZINC000408851203 257887481 /nfs/dbraw/zinc/88/74/81/257887481.db2.gz WISQHAWQLRSDRI-BOPFTXTBSA-N 0 3 341.249 3.630 40 30 EHEBHN C#CCOc1cccc(CN(Cc2ccccc2)C[C@H]2CCCO2)c1 ZINC000013993380 518331708 /nfs/dbraw/zinc/33/17/08/518331708.db2.gz VTXUURKDILXQTC-JOCHJYFZSA-N 0 3 335.447 3.880 40 30 EHEBHN C=CCN1C(=O)CC[C@]12CCCN(Cc1ccc(F)cc1)[C@H]2CC ZINC000096052457 564066512 /nfs/dbraw/zinc/06/65/12/564066512.db2.gz RYSDLAHGDCSMRZ-ICSRJNTNSA-N 0 3 330.447 3.747 40 30 EHEBHN C=CCOc1c(Cl)cc(CNC[C@H](O)c2ccccc2)cc1OC ZINC000022076194 212277020 /nfs/dbraw/zinc/27/70/20/212277020.db2.gz HLTVYUIKNCREHJ-KRWDZBQOSA-N 0 3 347.842 3.737 40 30 EHEBHN CC=CC(=O)[C@H](C(=O)OC(C)(C)C)[C@@H](c1ccccc1)C(C)[N+](=O)[O-] ZINC000005223412 1037534400 /nfs/dbraw/zinc/53/44/00/1037534400.db2.gz HTQLNQIWJBMCJJ-GJXTZZIHSA-N 0 3 347.411 3.539 40 30 EHEBHN C=CCN1CCC[C@@]12CCCN(C(=O)Nc1cccc(CC)c1)C2 ZINC000096214787 564066543 /nfs/dbraw/zinc/06/65/43/564066543.db2.gz IGSMCENGVAEUHZ-HXUWFJFHSA-N 0 3 327.472 3.897 40 30 EHEBHN C#CCOc1ccc(CN(Cc2ccccc2)C[C@@H]2CCCO2)cc1 ZINC000013993359 518323925 /nfs/dbraw/zinc/32/39/25/518323925.db2.gz OVLOKUNXRSZYRZ-QFIPXVFZSA-N 0 3 335.447 3.880 40 30 EHEBHN C#C[C@](C)(OC[C@H](COCC(C)C)N1CCCC1)c1ccccc1 ZINC000001537047 518356939 /nfs/dbraw/zinc/35/69/39/518356939.db2.gz BFXRCMJRKTUNIQ-SFTDATJTSA-N 0 3 329.484 3.689 40 30 in-man EHEBHN C=CCN1C(=O)CC[C@]12CCCN(Cc1ccc(OC)cc1)[C@H]2CC ZINC000096052458 564066530 /nfs/dbraw/zinc/06/65/30/564066530.db2.gz FVJYDIBEXATOHE-FPOVZHCZSA-N 0 3 342.483 3.617 40 30 EHEBHN CCN1CCN(c2ccc(/N=C/c3ccc(N(C)C)cc3)cc2)CC1 ZINC000000353128 563996902 /nfs/dbraw/zinc/99/69/02/563996902.db2.gz WGHPIOCEDVVJMI-OQKWZONESA-N 0 3 336.483 3.645 40 30 EHEBHN N#Cc1ccc2[nH]c([C@H]3CCN(Cc4ccc(F)c(F)c4)C3)nc2c1 ZINC000035446842 213028649 /nfs/dbraw/zinc/02/86/49/213028649.db2.gz VEIRQEYHSPVZJZ-AWEZNQCLSA-N 0 3 338.361 3.702 40 30 biogenic,in-vitro EHEBHN C=CCN1[C@@H]2CCC[C@H]1CC(NC(=S)Nc1ccc(F)cc1)C2 ZINC000004887892 210313351 /nfs/dbraw/zinc/31/33/51/210313351.db2.gz TWFNBNOERRPKON-ALOPSCKCSA-N 0 3 333.476 3.684 40 30 EHEBHN N=C(N)NC(=N)Nc1cc2c3ccccc3ccc2c2ccccc12 ZINC000001571694 563393240 /nfs/dbraw/zinc/39/32/40/563393240.db2.gz BVZBXCWXMAAIPR-UHFFFAOYSA-N 0 3 327.391 3.575 40 30 EHEBHN CC=CC(=O)[C@@H](C(=O)OC(C)(C)C)[C@@H](c1ccccc1)C(C)[N+](=O)[O-] ZINC000005223421 563523182 /nfs/dbraw/zinc/52/31/82/563523182.db2.gz HTQLNQIWJBMCJJ-PAUDBELZSA-N 0 3 347.411 3.539 40 30 EHEBHN C=CCN1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1cccc(C(C)=O)c1)C2 ZINC000004399958 210187566 /nfs/dbraw/zinc/18/75/66/210187566.db2.gz ZRQMXLUWAKPHKU-YQQQUEKLSA-N 0 3 341.455 3.582 40 30 EHEBHN CCN(CC)CCO/N=C(\c1ccc(Cl)cc1)c1cccnc1 ZINC000001920391 520692636 /nfs/dbraw/zinc/69/26/36/520692636.db2.gz JNABPKGKWZIRSH-DYTRJAOYSA-N 0 3 331.847 3.846 40 30 EHEBHN C=CCOc1c(Cl)cc(CNC[C@@H](O)c2ccccc2)cc1OC ZINC000022076192 519004340 /nfs/dbraw/zinc/00/43/40/519004340.db2.gz HLTVYUIKNCREHJ-QGZVFWFLSA-N 0 3 347.842 3.737 40 30 EHEBHN CCN(CC)[C@@H]1C2=C(CCCC2)OS(=O)(=O)[C@@H]1c1ccccc1 ZINC000031772332 563913022 /nfs/dbraw/zinc/91/30/22/563913022.db2.gz AKUNJHULMSKPJC-QZTJIDSGSA-N 0 3 335.469 3.626 40 30 EHEBHN C=CCN1CCC[C@]12CCCN(C(=O)c1ccc(CCC)cc1)C2 ZINC000096214766 564066559 /nfs/dbraw/zinc/06/65/59/564066559.db2.gz JJCQYMQOQGMTFA-NRFANRHFSA-N 0 3 326.484 3.896 40 30 EHEBHN C=CCN1CCC2(CC1)C[C@H](NCc1cccnc1)c1ccccc1O2 ZINC000096242773 564066565 /nfs/dbraw/zinc/06/65/65/564066565.db2.gz YEIHZUGOZFDDNC-FQEVSTJZSA-N 0 3 349.478 3.716 40 30 EHEBHN Cc1ccc(CN2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1 ZINC000009063121 564127630 /nfs/dbraw/zinc/12/76/30/564127630.db2.gz MOCUQBQQKYSSBS-UHFFFAOYSA-N 0 3 347.462 3.912 40 30 EHEBHN C#C[C@@](C)(OC[C@H](COCC(C)C)N1CCCC1)c1ccccc1 ZINC000003598309 518351536 /nfs/dbraw/zinc/35/15/36/518351536.db2.gz BFXRCMJRKTUNIQ-LEWJYISDSA-N 0 3 329.484 3.689 40 30 in-man EHEBHN CC=CC(=O)[C@H](C(=O)OC(C)(C)C)[C@H](c1ccccc1)C(C)[N+](=O)[O-] ZINC000005223416 1037533493 /nfs/dbraw/zinc/53/34/93/1037533493.db2.gz HTQLNQIWJBMCJJ-ZWIAVWAHSA-N 0 3 347.411 3.539 40 30 EHEBHN CC1S/C(=N/N=C\c2ccco2)N(c2ccc(Cl)cc2)C1=O ZINC000009189570 211050378 /nfs/dbraw/zinc/05/03/78/211050378.db2.gz URYRQHGVPAQERO-ZFVRYDLISA-N 0 3 333.800 3.791 40 30 EHEBHN CC(=O)/C(=C\c1ccc(Cl)c(Cl)c1)C(=O)[C@H](C)CN(C)C ZINC000001584690 563394346 /nfs/dbraw/zinc/39/43/46/563394346.db2.gz HSWVSWCXWXQKNO-SRMXYGTFSA-N 0 3 328.239 3.733 40 30 EHEBHN N#Cc1c(SC(=N)N)nnc(-c2ccccc2)c1-c1ccccc1 ZINC000005604437 564006253 /nfs/dbraw/zinc/00/62/53/564006253.db2.gz OGYITIQMFZMEBO-UHFFFAOYSA-N 0 3 331.404 3.668 40 30 EHEBHN CCC1S/C(=N/N=C\c2ccco2)N(c2ccc(F)cc2)C1=O ZINC000009189568 211050924 /nfs/dbraw/zinc/05/09/24/211050924.db2.gz XCNZYAJNAYUKSU-MMSFWJGYSA-N 0 3 331.372 3.667 40 30 EHEBHN C=C1C[C@@H](C)O[C@H](c2ccc(OC[C@H](O)CN3CCCCC3)cc2)C1 ZINC000004024186 210101277 /nfs/dbraw/zinc/10/12/77/210101277.db2.gz NHCUSKSOSKGMKT-QFUCXCTJSA-N 0 3 345.483 3.708 40 30 EHEBHN CC=CC(=O)[C@@H](C(=O)OC(C)(C)C)[C@H](c1ccccc1)C(C)[N+](=O)[O-] ZINC000005223425 564013962 /nfs/dbraw/zinc/01/39/62/564013962.db2.gz HTQLNQIWJBMCJJ-FTVDXLJUSA-N 0 3 347.411 3.539 40 30 EHEBHN N#CC1(CN2CCCC3(CCCN(CC4(C#N)CCC4)C3)C2)CCC1 ZINC000333419945 1138287993 /nfs/dbraw/zinc/28/79/93/1138287993.db2.gz LRXAETTWWKEHON-UHFFFAOYSA-N 0 3 340.515 3.552 40 30 EHEBHN C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=S)Nc1cccc(SC)c1 ZINC000008254584 119355862 /nfs/dbraw/zinc/35/58/62/119355862.db2.gz ROVQBULYGSCFKB-OFQRWUPVSA-N 0 3 347.553 3.591 40 30 biogenic,in-vitro EHEBHN CC(C)c1ccc([C@@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1 ZINC000020637430 212158573 /nfs/dbraw/zinc/15/85/73/212158573.db2.gz CTWFWDYCRFLXQL-MAUKXSAKSA-N 0 3 330.391 3.841 40 30 EHEBHN CC(C)c1ccc([C@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1 ZINC000020637426 212158669 /nfs/dbraw/zinc/15/86/69/212158669.db2.gz CTWFWDYCRFLXQL-QAPCUYQASA-N 0 3 330.391 3.841 40 30 EHEBHN CC(C)c1ccc([C@H]2C(C#N)C(=O)Nc3nc4ccccc4n32)cc1 ZINC000020637432 212158450 /nfs/dbraw/zinc/15/84/50/212158450.db2.gz CTWFWDYCRFLXQL-YJBOKZPZSA-N 0 3 330.391 3.841 40 30 EHEBHN C=CCN1[C@@H]2CCC[C@H]1CC(NC(=O)Nc1ccccc1OCC)C2 ZINC000004887871 210313589 /nfs/dbraw/zinc/31/35/89/210313589.db2.gz BKNLZVPSHKNKRD-ALOPSCKCSA-N 0 3 343.471 3.778 40 30 EHEBHN C=CCN1CCC2(CC1)C[C@H](NCc1ccoc1)c1ccccc1O2 ZINC000096079798 564066508 /nfs/dbraw/zinc/06/65/08/564066508.db2.gz HYSSDXLIQWFPBQ-IBGZPJMESA-N 0 3 338.451 3.914 40 30 EHEBHN Cc1cc(/C=N/OCc2ccccc2C#N)c(C)n1-c1ccncc1 ZINC000408593672 563493779 /nfs/dbraw/zinc/49/37/79/563493779.db2.gz CJYNAXVZBABFJU-YDZHTSKRSA-N 0 3 330.391 3.912 40 30 EHEBHN C#C[C@@](C)(OC[C@@H](COCC(C)C)N1CCCC1)c1ccccc1 ZINC000003598311 518352890 /nfs/dbraw/zinc/35/28/90/518352890.db2.gz BFXRCMJRKTUNIQ-NHCUHLMSSA-N 0 3 329.484 3.689 40 30 in-man EHEBHN Cc1nc2ccccc2c(N)c1C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000017068535 564024823 /nfs/dbraw/zinc/02/48/23/564024823.db2.gz BWSCGYQJSWCHFQ-MDZDMXLPSA-N 0 3 333.347 3.930 40 30 EHEBHN CC=CC(=O)[C@H](C(=O)OC(C)(C)C)[C@H](c1ccccc1)C(C)[N+](=O)[O-] ZINC000254734555 1125329134 /nfs/dbraw/zinc/32/91/34/1125329134.db2.gz HTQLNQIWJBMCJJ-UMWJDURCSA-N 0 3 347.411 3.539 40 30 EHEBHN CCN(CC)[C@H]1C2=C(CCCC2)OS(=O)(=O)[C@H]1c1ccccc1 ZINC000031772334 563912999 /nfs/dbraw/zinc/91/29/99/563912999.db2.gz AKUNJHULMSKPJC-ROUUACIJSA-N 0 3 335.469 3.626 40 30 EHEBHN N#Cc1ccc(CN2CC[C@H](c3nnc(Cc4ccccc4)o3)C2)cc1 ZINC000049169810 564032631 /nfs/dbraw/zinc/03/26/31/564032631.db2.gz CGHOFBYCOPZLKC-IBGZPJMESA-N 0 3 344.418 3.522 40 30 biogenic,in-vitro EHEBHN CC1(C)CC(=O)C2=C(C1)NC(=S)C(C#N)[C@@H]2c1ccc(F)cc1 ZINC000005231381 563523730 /nfs/dbraw/zinc/52/37/30/563523730.db2.gz XKUKBYWGAGZROI-DOMZBBRYSA-N 0 3 328.412 3.623 40 30 EHEBHN