smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+](Cc1c([O-])ccc3c4c(c(=O)oc31)CCCC4)C2 ZINC000004422076 570629469 /nfs/dbraw/zinc/62/94/69/570629469.db2.gz SCSBZQIUAIKSBS-OYLFLEFRSA-N 0 1 381.516 4.778 40 10 GJCBMN CC(C)COc1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1 ZINC000059135898 570650166 /nfs/dbraw/zinc/65/01/66/570650166.db2.gz HAEHRMGINYHCAL-LFIBNONCSA-N 0 1 398.459 4.532 40 10 GJCBMN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1cc([N+](=O)[O-])ccc1Cl ZINC000100929765 570279544 /nfs/dbraw/zinc/27/95/44/570279544.db2.gz HSILCZRXMJKCBK-ZROIWOOFSA-N 0 1 391.214 4.620 40 10 GJCBMN CC(C)Cn1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c2ccccc21 ZINC000002313810 570719865 /nfs/dbraw/zinc/71/98/65/570719865.db2.gz IEYLKIHMKIKNLQ-XDHOZWIPSA-N 0 1 393.487 4.932 40 10 GJCBMN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1cc([N+](=O)[O-])ccc1Cl ZINC000100931012 211393827 /nfs/dbraw/zinc/39/38/27/211393827.db2.gz CWTABOWQMNNIJN-NTEUORMPSA-N 0 1 391.214 4.620 40 10 GJCBMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000012376657 570806406 /nfs/dbraw/zinc/80/64/06/570806406.db2.gz BICQKZHJYRTAFS-PTNGSMBKSA-N 0 1 399.233 4.715 40 10 GJCBMN O=C1OC2(CCCCC2)OC(=O)C1=Cc1ccc(/N=N/c2ccccc2)cc1O ZINC000058865783 570648323 /nfs/dbraw/zinc/64/83/23/570648323.db2.gz DWZWEWVBHSVIDI-WCWDXBQESA-N 0 1 392.411 4.951 40 10 GJCBMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1ccc(Cl)c(Cl)c1 ZINC000059135731 570650376 /nfs/dbraw/zinc/65/03/76/570650376.db2.gz NWOPQYFDFHAGBY-JXMROGBWSA-N 0 1 395.242 4.804 40 10 GJCBMN CC(C)(C)c1ccc(/C=C2/C(=O)NN(c3cc(Cl)cc(Cl)c3)C2=O)cc1 ZINC000016323047 210189929 /nfs/dbraw/zinc/18/99/29/210189929.db2.gz SCYAFJJQOOUHOD-IUXPMGMMSA-N 0 1 389.282 4.752 40 10 GJCBMN Cc1ccc2oc(=O)c(C3=CC=CCC3=S)c(-c3cc(O)cc(O)c3)c2c1 ZINC000071404983 205284297 /nfs/dbraw/zinc/28/42/97/205284297.db2.gz CIVSJXONVVWWAB-UHFFFAOYSA-N 0 1 376.433 4.893 40 10 GJCBMN CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc(Br)cc(Cl)c1O ZINC000408901838 528150089 /nfs/dbraw/zinc/15/00/89/528150089.db2.gz HRYDDMWSSIMKOF-ZSOIEALJSA-N 0 1 391.652 4.614 40 10 GJCBMN Cc1nn(-c2ccccc2)c(C)c1N=Cc1c(C)[nH]n(-c2cccc(C)c2)c1=O ZINC000408756133 570545452 /nfs/dbraw/zinc/54/54/52/570545452.db2.gz HTWRJQCGJSRRCA-KGENOOAVSA-N 0 1 385.471 4.516 40 10 GJCBMN O=C1OC2(CCCC2)OC(=O)C1=Cc1ccc(/N=N/c2ccccc2)cc1O ZINC000058866158 570648894 /nfs/dbraw/zinc/64/88/94/570648894.db2.gz PXMYJXPJSWDDSD-GHVJWSGMSA-N 0 1 378.384 4.561 40 10 GJCBMN Cc1nn(-c2ccccc2)c(C)c1N=Cc1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O ZINC000408758263 570808781 /nfs/dbraw/zinc/80/87/81/570808781.db2.gz XUFXYABPCVSSQN-HYARGMPZSA-N 0 1 399.498 4.824 40 10 GJCBMN Cc1ccc(C)c(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)c1 ZINC000223675208 211841120 /nfs/dbraw/zinc/84/11/20/211841120.db2.gz XSKUKDPVHLVKLI-UHFFFAOYSA-N 0 1 399.899 4.989 40 10 GJCBMN CC1=NN(c2ccccc2)C(=O)C1=CNc1ccc(Br)cc1Cl ZINC000408535171 528150594 /nfs/dbraw/zinc/15/05/94/528150594.db2.gz XVHJJFZABZIDHO-UVTDQMKNSA-N 0 1 390.668 4.821 40 10 GJCBMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=Nc1ccc(Br)cc1Cl ZINC000408535171 528150600 /nfs/dbraw/zinc/15/06/00/528150600.db2.gz XVHJJFZABZIDHO-UVTDQMKNSA-N 0 1 390.668 4.821 40 10 GJCBMN CCCC1=NN(c2ccccc2)C(=O)C1=C(C)Nc1ccc(C(=O)OCC)cc1 ZINC000112123019 528066877 /nfs/dbraw/zinc/06/68/77/528066877.db2.gz YLUXPGXXQKFIBS-PGMHBOJBSA-N 0 1 391.471 4.752 40 10 GJCBMN CC1=NN(c2ccccc2)C(=O)/C1=C/c1cc(Cl)cc(Br)c1O ZINC000408901595 528150404 /nfs/dbraw/zinc/15/04/04/528150404.db2.gz GSLJDXAIXMYUGQ-RIYZIHGNSA-N 0 1 391.652 4.614 40 10 GJCBMN CC1=NN(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100929769 211393430 /nfs/dbraw/zinc/39/34/30/211393430.db2.gz ZFKUGOIEGCCEFS-ZROIWOOFSA-N 0 1 391.214 4.620 40 10 GJCBMN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100929769 211393436 /nfs/dbraw/zinc/39/34/36/211393436.db2.gz ZFKUGOIEGCCEFS-ZROIWOOFSA-N 0 1 391.214 4.620 40 10 GJCBMN CC1=NN(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100931015 570279499 /nfs/dbraw/zinc/27/94/99/570279499.db2.gz DHADNNKGUKOTTE-NTEUORMPSA-N 0 1 391.214 4.620 40 10 GJCBMN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000100931015 570279500 /nfs/dbraw/zinc/27/95/00/570279500.db2.gz DHADNNKGUKOTTE-NTEUORMPSA-N 0 1 391.214 4.620 40 10 GJCBMN CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=CNc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000006054476 570465407 /nfs/dbraw/zinc/46/54/07/570465407.db2.gz XLZWRFHBHUAXMF-YBEGLDIGSA-N 0 1 384.823 4.584 40 10 GJCBMN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000006054476 570465410 /nfs/dbraw/zinc/46/54/10/570465410.db2.gz XLZWRFHBHUAXMF-YBEGLDIGSA-N 0 1 384.823 4.584 40 10 GJCBMN Cc1nn(-c2ccccc2)c(C)c1N=Cc1c(C)[nH]n(-c2ccc(C)cc2)c1=O ZINC000408757894 570549085 /nfs/dbraw/zinc/54/90/85/570549085.db2.gz RWFZPVHYYCUWLS-KGENOOAVSA-N 0 1 385.471 4.516 40 10 GJCBMN Cc1[nH]n(-c2ccc(C)c(Cl)c2)c(=O)c1C=Nc1cc(C)c(C)cc1[N+](=O)[O-] ZINC000408526268 528149967 /nfs/dbraw/zinc/14/99/67/528149967.db2.gz AOGNYMLYKHGSLO-YBEGLDIGSA-N 0 1 398.850 4.892 40 10 GJCBMN Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)c2ccc(C)c(C)c2)cc1 ZINC000001691755 209336970 /nfs/dbraw/zinc/33/69/70/209336970.db2.gz CZHKNJDXPPNMFV-UHFFFAOYSA-N 0 1 379.481 4.644 40 10 in-vitro GJCBMN COc1ccc(S(=O)(=O)Nc2nc(-c3ccc(Cl)cc3)cs2)cc1C ZINC000223260766 570453622 /nfs/dbraw/zinc/45/36/22/570453622.db2.gz VRRBJORVROOIQG-UHFFFAOYSA-N 0 1 394.905 4.581 40 10 GJCBMN CCc1cc([N+](=O)[O-])ccc1NC=C1C(=O)N(c2ccc(C)c(Cl)c2)N=C1C ZINC000408530693 529569599 /nfs/dbraw/zinc/56/95/99/529569599.db2.gz MLWUTXYWHPLUMK-BOPFTXTBSA-N 0 1 398.850 4.838 40 10 GJCBMN CCc1cc([N+](=O)[O-])ccc1N=Cc1c(C)[nH]n(-c2ccc(C)c(Cl)c2)c1=O ZINC000408530693 529569605 /nfs/dbraw/zinc/56/96/05/529569605.db2.gz MLWUTXYWHPLUMK-BOPFTXTBSA-N 0 1 398.850 4.838 40 10 GJCBMN CC1=NN(c2ccc(Br)cc2)C(=O)C1=CNc1ccccc1Cl ZINC000013549098 570851652 /nfs/dbraw/zinc/85/16/52/570851652.db2.gz KHDNZOQBUAMUSH-UVTDQMKNSA-N 0 1 390.668 4.821 40 10 GJCBMN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccccc1Cl ZINC000013549098 570851654 /nfs/dbraw/zinc/85/16/54/570851654.db2.gz KHDNZOQBUAMUSH-UVTDQMKNSA-N 0 1 390.668 4.821 40 10 GJCBMN O=C1NN(c2ccccc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000035084845 570272118 /nfs/dbraw/zinc/27/21/18/570272118.db2.gz PIVZXORQQRJVED-WJDWOHSUSA-N 0 1 399.233 4.715 40 10 GJCBMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=Cc1ccc(Cl)cc1Cl ZINC000059135782 570650356 /nfs/dbraw/zinc/65/03/56/570650356.db2.gz MRMORZMBTNZPID-YRNVUSSQSA-N 0 1 395.242 4.804 40 10 GJCBMN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)Nc1ccc(C(=O)OC)cc1 ZINC000103918896 528064780 /nfs/dbraw/zinc/06/47/80/528064780.db2.gz BSTVFKXOUUAGEH-ZHZULCJRSA-N 0 1 395.434 4.501 40 10 GJCBMN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1c(C)cc(C)cc1[N+](=O)[O-] ZINC000100641474 570709962 /nfs/dbraw/zinc/70/99/62/570709962.db2.gz XQCLJZZLGFYHMF-MHWRWJLKSA-N 0 1 384.823 4.584 40 10 GJCBMN CCCCN(CCCC)CN1C(=O)S/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000408727089 528404696 /nfs/dbraw/zinc/40/46/96/528404696.db2.gz XCSHMZHGVNUUPV-XDJHFCHBSA-N 0 1 389.565 4.649 40 10 GJCBMN COc1ccc(Cl)cc1NS(=O)(=O)c1ccc(-n2c(C)ccc2C)cc1 ZINC000058850504 570648154 /nfs/dbraw/zinc/64/81/54/570648154.db2.gz CTGNMMLYZXPANM-UHFFFAOYSA-N 0 1 390.892 4.557 40 10 GJCBMN CCCC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)Nc1ccc(OC)cc1OC ZINC000112124636 528064815 /nfs/dbraw/zinc/06/48/15/528064815.db2.gz MIQWRTVGXKOCOB-STZFKDTASA-N 0 1 397.450 4.732 40 10 GJCBMN CC(C)(C)c1ccc(C=C2C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1 ZINC000059136001 570650760 /nfs/dbraw/zinc/65/07/60/570650760.db2.gz LCXLRFJKGDRXNU-NTCAYCPXSA-N 0 1 382.460 4.795 40 10 GJCBMN O=c1c(CCSc2ccccc2)c(O)n(-c2ccccc2)n1-c1ccccc1 ZINC000100004249 208369347 /nfs/dbraw/zinc/36/93/47/208369347.db2.gz PLGXGMUJUXKCDD-UHFFFAOYSA-N 0 1 388.492 4.780 40 10 world GJCBMN Cc1cc(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)c(C)n1C1CCCC1 ZINC000033316934 570644877 /nfs/dbraw/zinc/64/48/77/570644877.db2.gz IFIJKTMEMDGCRX-CPNJWEJPSA-N 0 1 383.492 4.855 40 10 GJCBMN CCN1C(=O)NC(=O)C(=Cc2cc(C)n(-c3cccc4ccccc43)c2C)C1=O ZINC000005947726 570736670 /nfs/dbraw/zinc/73/66/70/570736670.db2.gz ABUFWYJWPFNEGZ-CPNJWEJPSA-N 0 1 387.439 4.569 40 10 GJCBMN C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](Cc1c([O-])ccc3c4c(c(=O)oc31)CCCC4)C2 ZINC000004422075 570629252 /nfs/dbraw/zinc/62/92/52/570629252.db2.gz SCSBZQIUAIKSBS-OWJWWREXSA-N 0 1 381.516 4.778 40 10 GJCBMN Cc1nn(-c2ccccc2)c(C)c1N=Cc1c(C)[nH]n(-c2ccc(C)cc2C)c1=O ZINC000408756789 570544621 /nfs/dbraw/zinc/54/46/21/570544621.db2.gz JKQFXZGUMWOPAA-KGENOOAVSA-N 0 1 399.498 4.824 40 10 GJCBMN CCc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccccc2)cc1 ZINC000005954396 570463060 /nfs/dbraw/zinc/46/30/60/570463060.db2.gz IVZQKAKKDWZSIF-UHFFFAOYSA-N 0 1 399.899 4.934 40 10 GJCBMN Cc1cc(C=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c(C)n1C1CCCC1 ZINC000096476600 136187240 /nfs/dbraw/zinc/18/72/40/136187240.db2.gz QNFMFAGSZRVRSL-CPNJWEJPSA-N 0 1 393.512 4.892 40 10 GJCBMN CCN1C(=O)NC(=O)C(=Cc2cc(C)n(-c3ccc4ccccc4c3)c2C)C1=O ZINC000005947719 570736866 /nfs/dbraw/zinc/73/68/66/570736866.db2.gz DUWHAXJYMOBAFZ-DEDYPNTBSA-N 0 1 387.439 4.569 40 10 GJCBMN CCCC1=NN(c2ccccc2)C(=O)C1=C(C)Nc1ccc(OC)cc1OC ZINC000112120064 528066527 /nfs/dbraw/zinc/06/65/27/528066527.db2.gz FOFGNJLRSCFXKJ-QNGOZBTKSA-N 0 1 379.460 4.593 40 10 GJCBMN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1nnc(-c2ccccc2)s1 ZINC000100552393 570709179 /nfs/dbraw/zinc/70/91/79/570709179.db2.gz JHVJJANGYUCKHL-WJDWOHSUSA-N 0 1 395.875 4.577 40 10 GJCBMN