smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNCc1cc(Br)c(OCc2ccccc2F)c(OCC)c1 ZINC000008254134 518952815 /nfs/dbraw/zinc/95/28/15/518952815.db2.gz CPRHPMVKZAHUKR-UHFFFAOYSA-N 0 3 394.284 4.842 40 30 GJEBHN COc1ccc(/C=N\n2c3ccccc3c3ccccc32)cc1OCCN(C)C ZINC000001729963 570267673 /nfs/dbraw/zinc/26/76/73/570267673.db2.gz UFUIDDYVXNTKHH-UQQQWYQISA-N 0 3 387.483 4.626 40 30 GJEBHN COc1ccccc1NC(=O)C(C#N)Cc1cc2c(C)cc(C)cc2nc1Cl ZINC000000883106 570508820 /nfs/dbraw/zinc/50/88/20/570508820.db2.gz JFRHERUJOVYVNL-INIZCTEOSA-N 0 3 393.874 4.835 40 30 GJEBHN CCOc1ccc(NC(=O)C(C#N)Cc2cc3ccc(C)cc3nc2Cl)cc1 ZINC000004168243 570621053 /nfs/dbraw/zinc/62/10/53/570621053.db2.gz XQGMAMJEZBUPTN-QGZVFWFLSA-N 0 3 393.874 4.916 40 30 GJEBHN CCCCCCCNCc1ccc(-c2cc(C(=O)OC)cc(C(=O)OC)c2)o1 ZINC000105346327 528134759 /nfs/dbraw/zinc/13/47/59/528134759.db2.gz BLBKGNPATXGROE-UHFFFAOYSA-N 0 3 387.476 4.580 40 30 GJEBHN C#CCOc1c(Br)cc(CN[C@@H](C)c2ccccc2)cc1OCC ZINC000036612621 518315261 /nfs/dbraw/zinc/31/52/61/518315261.db2.gz UGAFCNAWUKPYNY-HNNXBMFYSA-N 0 3 388.305 4.711 40 30 GJEBHN CC1=CC(C)(C)N(C(C)C)c2ccc(CN=Nc3ccc([N+](=O)[O-])cn3)cc21 ZINC000223474855 528094872 /nfs/dbraw/zinc/09/48/72/528094872.db2.gz BGDGWGJKCZCIKA-FSJBWODESA-N 0 3 379.464 4.846 40 30 GJEBHN COc1ccc(NC(=O)C(C#N)Cc2cc3ccc(C)cc3nc2Cl)cc1 ZINC000000883040 570508663 /nfs/dbraw/zinc/50/86/63/570508663.db2.gz PPJDQVJTGGAMKL-INIZCTEOSA-N 0 3 379.847 4.526 40 30 GJEBHN Cc1ccc(C)c(NC(=O)CCC(=O)C(C#N)c2nc3ccccc3s2)c1 ZINC000001614011 570266121 /nfs/dbraw/zinc/26/61/21/570266121.db2.gz NXKDJBWWGZNNCM-HNNXBMFYSA-N 0 3 377.469 4.508 40 30 GJEBHN Cc1ccc(CCCN2CCC[C@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585295204 570718438 /nfs/dbraw/zinc/71/84/38/570718438.db2.gz PRJVIFVRIWGKRK-QFIPXVFZSA-N 0 3 387.487 4.763 40 30 GJEBHN N#CC(C(=O)CCC(=O)[C@H](C#N)c1ccccc1Cl)c1ccccc1Cl ZINC000018085705 526504210 /nfs/dbraw/zinc/50/42/10/526504210.db2.gz GMNPUVLIRBJBNW-IYBDPMFKSA-N 0 3 385.250 4.826 40 30 GJEBHN COc1ccccc1NC(=O)C(C#N)Cc1cc2ccc(C)cc2nc1Cl ZINC000000883039 570508589 /nfs/dbraw/zinc/50/85/89/570508589.db2.gz XNKKGUSEURVYCS-MRXNPFEDSA-N 0 3 379.847 4.526 40 30 GJEBHN CCN1CC[C@](O)(/C=C/c2ccc(C)cc2)[C@H](C(=O)C=Cc2ccc(C)cc2)C1 ZINC000005807723 521723579 /nfs/dbraw/zinc/72/35/79/521723579.db2.gz YEYLFNINCAFXLC-FEEMEASMSA-N 0 3 389.539 4.672 40 30 GJEBHN COc1ccc(/C=N/n2c3ccccc3c3ccccc32)cc1OCCN(C)C ZINC000001729964 570267586 /nfs/dbraw/zinc/26/75/86/570267586.db2.gz UFUIDDYVXNTKHH-KOEQRZSOSA-N 0 3 387.483 4.626 40 30 GJEBHN CCN1CC[C@](O)(/C=C/c2cccc(C)c2)[C@H](C(=O)C=Cc2cccc(C)c2)C1 ZINC000104317431 570301261 /nfs/dbraw/zinc/30/12/61/570301261.db2.gz HZOCZWZBYRGSCV-LKPPXKMKSA-N 0 3 389.539 4.672 40 30 GJEBHN C=CCOc1ccc(NC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)cc1 ZINC000030940494 209179519 /nfs/dbraw/zinc/17/95/19/209179519.db2.gz YFKZBWADHKERKI-GOSISDBHSA-N 0 3 384.907 4.756 40 30 GJEBHN N#Cc1ccc(Nc2cccc([C@H]3CCCN3Cc3cccc4[nH]ccc43)n2)cn1 ZINC000585295312 570278681 /nfs/dbraw/zinc/27/86/81/570278681.db2.gz UMFRITHFILRQBU-HSZRJFAPSA-N 0 3 394.482 4.910 40 30 GJEBHN COc1ccccc1NC(=O)C(C#N)Cc1cc2cc(C)cc(C)c2nc1Cl ZINC000000883103 570508536 /nfs/dbraw/zinc/50/85/36/570508536.db2.gz QNTQESLWGYEFQO-KRWDZBQOSA-N 0 3 393.874 4.835 40 30 GJEBHN COc1ccc(NC(=O)C(C#N)Cc2cc3ccc(C)cc3nc2Cl)cc1 ZINC000000883041 570508628 /nfs/dbraw/zinc/50/86/28/570508628.db2.gz PPJDQVJTGGAMKL-MRXNPFEDSA-N 0 3 379.847 4.526 40 30 GJEBHN C=CCNCc1cc(Br)c(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000008470185 570220915 /nfs/dbraw/zinc/22/09/15/570220915.db2.gz DJBRQQNUDUSRBP-UHFFFAOYSA-N 0 3 396.712 4.966 40 30 GJEBHN N#CC(C(=O)CCC(=O)[C@H](C#N)c1ccccc1Cl)c1ccccc1Cl ZINC000001613812 570266061 /nfs/dbraw/zinc/26/60/61/570266061.db2.gz GMNPUVLIRBJBNW-HZPDHXFCSA-N 0 3 385.250 4.826 40 30 GJEBHN CCN1CC[C@](O)(/C=C\c2cccc(C)c2)[C@H](C(=O)C=Cc2cccc(C)c2)C1 ZINC000104317426 570301146 /nfs/dbraw/zinc/30/11/46/570301146.db2.gz HZOCZWZBYRGSCV-BNJOWKJMSA-N 0 3 389.539 4.672 40 30 GJEBHN C=CCSc1ccccc1C(=O)NCc1ccccc1CN1CCCCC1 ZINC000224841808 570435418 /nfs/dbraw/zinc/43/54/18/570435418.db2.gz BQPHIIIFTJYHTO-UHFFFAOYSA-N 0 3 380.557 4.881 40 30 GJEBHN Cc1ccc(CCCN2CCC[C@@H]2c2cccc(Nc3ccc(C#N)nc3)n2)o1 ZINC000585295203 570717188 /nfs/dbraw/zinc/71/71/88/570717188.db2.gz PRJVIFVRIWGKRK-JOCHJYFZSA-N 0 3 387.487 4.763 40 30 GJEBHN Cc1ccc(C)c(NC(=O)CCC(=O)C(C#N)c2nc3ccccc3s2)c1 ZINC000006486890 570481350 /nfs/dbraw/zinc/48/13/50/570481350.db2.gz NXKDJBWWGZNNCM-OAHLLOKOSA-N 0 3 377.469 4.508 40 30 GJEBHN N#Cc1ccc(Nc2cccc([C@@H]3CCCN3Cc3ccc4[nH]ccc4c3)n2)cn1 ZINC000585295294 570717073 /nfs/dbraw/zinc/71/70/73/570717073.db2.gz TXUOQTIJNGHNFR-QHCPKHFHSA-N 0 3 394.482 4.910 40 30 GJEBHN C=CCOc1cccc(NC(=O)[C@@H]2CCCN(Cc3ccccc3Cl)C2)c1 ZINC000030940665 209179758 /nfs/dbraw/zinc/17/97/58/209179758.db2.gz IQZKSHZSSJGOBQ-GOSISDBHSA-N 0 3 384.907 4.756 40 30 GJEBHN N#Cc1ccc(Nc2cccc([C@@H]3CCCN3Cc3cccc4[nH]ccc43)n2)cn1 ZINC000585295313 570718654 /nfs/dbraw/zinc/71/86/54/570718654.db2.gz UMFRITHFILRQBU-QHCPKHFHSA-N 0 3 394.482 4.910 40 30 GJEBHN O=[N+]([O-])c1ccc(/C=N\CCCCCC/N=C\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104063649 527346238 /nfs/dbraw/zinc/34/62/38/527346238.db2.gz IDCYZFYGYYOLTF-BMJUYKDLSA-N 0 3 382.420 4.601 40 30 GJEBHN CCN1CC[C@](O)(/C=C\c2ccccc2C)[C@H](C(=O)C=Cc2ccccc2C)C1 ZINC000008665811 570537152 /nfs/dbraw/zinc/53/71/52/570537152.db2.gz FRUBACZOYHZTKA-UKBJSLCMSA-N 0 3 389.539 4.672 40 30 GJEBHN C=CCOc1c(Br)cc(CNCc2ccc(C)cc2)cc1OC ZINC000007538254 571045854 /nfs/dbraw/zinc/04/58/54/571045854.db2.gz WTCCCRCQZGIEMF-UHFFFAOYSA-N 0 3 376.294 4.621 40 30 GJEBHN CCN1CC[C@](O)(/C=C\c2ccc(C)cc2)[C@H](C(=O)C=Cc2ccc(C)cc2)C1 ZINC000059365230 521723756 /nfs/dbraw/zinc/72/37/56/521723756.db2.gz YEYLFNINCAFXLC-UKBJSLCMSA-N 0 3 389.539 4.672 40 30 GJEBHN CCOc1ccc2nc(Cl)c(CC(C#N)C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000000883079 570508839 /nfs/dbraw/zinc/50/88/39/570508839.db2.gz DIIYFRYRDCVXHZ-OAHLLOKOSA-N 0 3 397.837 4.747 40 30 GJEBHN CCN1CC[C@](O)(/C=C/c2ccc(C)cc2)[C@H](C(=O)C=Cc2ccc(C)cc2)C1 ZINC000059365232 521723532 /nfs/dbraw/zinc/72/35/32/521723532.db2.gz YEYLFNINCAFXLC-HDCGCMCLSA-N 0 3 389.539 4.672 40 30 GJEBHN O=[N+]([O-])c1ccc(/C=N/CCCCCC/N=C\c2ccc([N+](=O)[O-])cc2)cc1 ZINC000017376601 527344271 /nfs/dbraw/zinc/34/42/71/527344271.db2.gz IDCYZFYGYYOLTF-KBNZVFGVSA-N 0 3 382.420 4.601 40 30 GJEBHN C=CCOc1c(CN2[C@@H]3CC[C@H]2CC(O)(c2ccc(C)cc2)C3)cccc1OC ZINC000012345904 570236695 /nfs/dbraw/zinc/23/66/95/570236695.db2.gz DGRTUJASLHDSSW-OFFJZUQKSA-N 0 3 393.527 4.583 40 30 GJEBHN O=[N+]([O-])c1ccc(/C=N/CCCCCC/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000104063654 527344808 /nfs/dbraw/zinc/34/48/08/527344808.db2.gz IDCYZFYGYYOLTF-YHARCJFQSA-N 0 3 382.420 4.601 40 30 GJEBHN C=CCOc1cccc(NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)c1 ZINC000030940668 212110095 /nfs/dbraw/zinc/11/00/95/212110095.db2.gz IQZKSHZSSJGOBQ-SFHVURJKSA-N 0 3 384.907 4.756 40 30 GJEBHN C#CCOc1c(Br)cc(CN[C@H](C)c2ccccc2)cc1OCC ZINC000036612622 518314427 /nfs/dbraw/zinc/31/44/27/518314427.db2.gz UGAFCNAWUKPYNY-OAHLLOKOSA-N 0 3 388.305 4.711 40 30 GJEBHN C=CCNCc1cc(Br)c(OCc2ccc(F)cc2)c(OCC)c1 ZINC000008253974 518953720 /nfs/dbraw/zinc/95/37/20/518953720.db2.gz HAPFSWXTFYYXAI-UHFFFAOYSA-N 0 3 394.284 4.842 40 30 GJEBHN C=CCc1cc(CN2CCC[C@@H](c3cc4cccnc4[nH]3)C2)cc(OC)c1OC ZINC000019549463 519129094 /nfs/dbraw/zinc/12/90/94/519129094.db2.gz FWAOPUPUEDJFAP-HXUWFJFHSA-N 0 3 391.515 4.688 40 30 GJEBHN CCN1CC[C@](O)(/C=C\c2ccc(C)cc2)[C@H](C(=O)C=Cc2ccc(C)cc2)C1 ZINC000059365229 521723808 /nfs/dbraw/zinc/72/38/08/521723808.db2.gz YEYLFNINCAFXLC-ZOHNSAKHSA-N 0 3 389.539 4.672 40 30 GJEBHN CCN1CC[C@](O)(/C=C\c2ccccc2C)[C@H](C(=O)C=Cc2ccccc2C)C1 ZINC000104316012 570301298 /nfs/dbraw/zinc/30/12/98/570301298.db2.gz FRUBACZOYHZTKA-ZOHNSAKHSA-N 0 3 389.539 4.672 40 30 GJEBHN CCOc1ccc2nc(Cl)c(CC(C#N)C(=O)Nc3ccc(F)cc3)cc2c1 ZINC000000883078 570508527 /nfs/dbraw/zinc/50/85/27/570508527.db2.gz DIIYFRYRDCVXHZ-HNNXBMFYSA-N 0 3 397.837 4.747 40 30 GJEBHN C=CCc1cc(CN2CCC[C@H](c3cc4cccnc4[nH]3)C2)cc(OC)c1OC ZINC000019549465 519130322 /nfs/dbraw/zinc/13/03/22/519130322.db2.gz FWAOPUPUEDJFAP-FQEVSTJZSA-N 0 3 391.515 4.688 40 30 GJEBHN CCN1CC[C@](O)(/C=C/c2ccccc2C)[C@H](C(=O)C=Cc2ccccc2C)C1 ZINC000005807725 521723841 /nfs/dbraw/zinc/72/38/41/521723841.db2.gz FRUBACZOYHZTKA-FEEMEASMSA-N 0 3 389.539 4.672 40 30 GJEBHN C=CCNCc1cc(Br)c(OCc2ccccc2Cl)c(OC)c1 ZINC000008470391 570220965 /nfs/dbraw/zinc/22/09/65/570220965.db2.gz CWAGSYGIJGXJHB-UHFFFAOYSA-N 0 3 396.712 4.966 40 30 GJEBHN C=CCOc1ccc(NC(=O)[C@H]2CCCN(Cc3ccccc3Cl)C2)cc1 ZINC000030940497 570311432 /nfs/dbraw/zinc/31/14/32/570311432.db2.gz YFKZBWADHKERKI-SFHVURJKSA-N 0 3 384.907 4.756 40 30 GJEBHN COc1ccccc1NC(=O)C(C#N)Cc1cc2ccc(C)cc2nc1Cl ZINC000000883038 570508646 /nfs/dbraw/zinc/50/86/46/570508646.db2.gz XNKKGUSEURVYCS-INIZCTEOSA-N 0 3 379.847 4.526 40 30 GJEBHN CCOc1ccccc1NC(=O)C(C#N)Cc1cc2ccc(C)cc2nc1Cl ZINC000004168244 570621076 /nfs/dbraw/zinc/62/10/76/570621076.db2.gz GPYCONBHCVTLAB-KRWDZBQOSA-N 0 3 393.874 4.916 40 30 GJEBHN CCOc1ccccc1NC(=O)C(C#N)Cc1cc2ccc(C)cc2nc1Cl ZINC000000883047 521544720 /nfs/dbraw/zinc/54/47/20/521544720.db2.gz GPYCONBHCVTLAB-QGZVFWFLSA-N 0 3 393.874 4.916 40 30 GJEBHN COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccccc3)CC1)=C2 ZINC000067665032 523021922 /nfs/dbraw/zinc/02/19/22/523021922.db2.gz OAHKHCMAZTUDRX-UHFFFAOYSA-N 0 3 377.484 4.586 40 30 in-vitro GJEBHN O=C(Nc1nnc(-c2ccccc2)s1)c1ccc(CN2CCCCC2)cc1 ZINC000025449606 570414068 /nfs/dbraw/zinc/41/40/68/570414068.db2.gz DOXGXVXTSFYJMX-UHFFFAOYSA-N 0 3 378.501 4.827 40 30 GJEBHN N#Cc1ccc(Nc2cccc([C@H]3CCCN3Cc3ccc4[nH]ccc4c3)n2)cn1 ZINC000585295293 570718746 /nfs/dbraw/zinc/71/87/46/570718746.db2.gz TXUOQTIJNGHNFR-HSZRJFAPSA-N 0 3 394.482 4.910 40 30 GJEBHN Cc1cc(/C=C2/SC(=Nc3ccc(C)cc3)NC2=O)c(C)n1-c1ccncc1 ZINC000408968148 231138515 /nfs/dbraw/zinc/13/85/15/231138515.db2.gz ZRHFJEZOYHKHGL-DEDYPNTBSA-N 0 3 388.496 4.689 40 30 GJEBHN CCOc1ccc(NC(=O)C(C#N)Cc2cc3ccc(C)cc3nc2Cl)cc1 ZINC000004168242 570621018 /nfs/dbraw/zinc/62/10/18/570621018.db2.gz XQGMAMJEZBUPTN-KRWDZBQOSA-N 0 3 393.874 4.916 40 30 GJEBHN C#CCCCC(=O)N[C@H]1CC[C@H](OP(OCC)N(C(C)C)C(C)C)CC1 ZINC000584566824 570940326 /nfs/dbraw/zinc/94/03/26/570940326.db2.gz PAAKPYBWHGUKGA-WOOQGZDASA-N 0 3 384.501 4.616 40 30 GJEBHN Cc1ccc2cc(CC(C#N)C(=O)Nc3ccc(F)cc3)c(Cl)nc2c1C ZINC000000895489 206331775 /nfs/dbraw/zinc/33/17/75/206331775.db2.gz IAAAXCUBFHVWCG-MRXNPFEDSA-N 0 3 381.838 4.965 40 30 GJEBHN N#CC1(c2ccc(NC(=O)[C@H]3CCCN(Cc4ccc(Cl)cc4)C3)cc2)CC1 ZINC000225904632 534576676 /nfs/dbraw/zinc/57/66/76/534576676.db2.gz ORCOOYRJOHJAPF-SFHVURJKSA-N 0 3 393.918 4.746 40 30 GJEBHN CCN1CC[C@](O)(/C=C\c2cccc(C)c2)[C@H](C(=O)C=Cc2cccc(C)c2)C1 ZINC000104317429 570301233 /nfs/dbraw/zinc/30/12/33/570301233.db2.gz HZOCZWZBYRGSCV-BKGSZHHBSA-N 0 3 389.539 4.672 40 30 GJEBHN CN(N=C(/C=N/N(C)c1ccccc1)/C=N\N(C)c1ccccc1)c1ccccc1 ZINC000104066167 523621816 /nfs/dbraw/zinc/62/18/16/523621816.db2.gz LNTNHRWHOBVRQC-PCADGYKISA-N 0 3 398.514 4.723 40 30 GJEBHN CCN1CC[C@](O)(/C=C/c2ccccc2C)[C@H](C(=O)C=Cc2ccccc2C)C1 ZINC000104316017 570301173 /nfs/dbraw/zinc/30/11/73/570301173.db2.gz FRUBACZOYHZTKA-HDCGCMCLSA-N 0 3 389.539 4.672 40 30 GJEBHN N#CC(C(=O)CCC(=O)[C@@H](C#N)c1ccccc1Cl)c1ccccc1Cl ZINC000001613811 570266071 /nfs/dbraw/zinc/26/60/71/570266071.db2.gz GMNPUVLIRBJBNW-HOTGVXAUSA-N 0 3 385.250 4.826 40 30 GJEBHN COc1ccccc1NC(=O)C(C#N)Cc1cc2cc(C)cc(C)c2nc1Cl ZINC000000883104 570508849 /nfs/dbraw/zinc/50/88/49/570508849.db2.gz QNTQESLWGYEFQO-QGZVFWFLSA-N 0 3 393.874 4.835 40 30 GJEBHN Cc1ccc2cc(CC(C#N)C(=O)Nc3ccc(F)cc3)c(Cl)nc2c1C ZINC000000895487 212193687 /nfs/dbraw/zinc/19/36/87/212193687.db2.gz IAAAXCUBFHVWCG-INIZCTEOSA-N 0 3 381.838 4.965 40 30 GJEBHN C=CCSc1ccccc1C(=O)Nc1ccc(OC2CCN(C)CC2)cc1 ZINC000219820577 212115366 /nfs/dbraw/zinc/11/53/66/212115366.db2.gz PKIWREXVDBFLDI-UHFFFAOYSA-N 0 3 382.529 4.690 40 30 GJEBHN COc1ccccc1NC(=O)C(C#N)Cc1cc2c(C)cc(C)cc2nc1Cl ZINC000000883107 208484107 /nfs/dbraw/zinc/48/41/07/208484107.db2.gz JFRHERUJOVYVNL-MRXNPFEDSA-N 0 3 393.874 4.835 40 30 GJEBHN N#CC1(c2ccc(NC(=O)[C@@H]3CCCN(Cc4ccc(Cl)cc4)C3)cc2)CC1 ZINC000225904616 534576517 /nfs/dbraw/zinc/57/65/17/534576517.db2.gz ORCOOYRJOHJAPF-GOSISDBHSA-N 0 3 393.918 4.746 40 30 GJEBHN CCN1CC[C@](O)(/C=C/c2cccc(C)c2)[C@H](C(=O)C=Cc2cccc(C)c2)C1 ZINC000005839028 521723737 /nfs/dbraw/zinc/72/37/37/521723737.db2.gz HZOCZWZBYRGSCV-UUTRXWDLSA-N 0 3 389.539 4.672 40 30 GJEBHN Cc1cc(/C=C2/S/C(=N\c3ccc(F)cc3)NC2=O)c(C)n1-c1ccncc1 ZINC000015012621 526088095 /nfs/dbraw/zinc/08/80/95/526088095.db2.gz QTXAWFQOMQSBKM-XDHOZWIPSA-N 0 3 392.459 4.520 40 30 GJEBHN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccc(/C=N/C2CCCCC2)cc1 ZINC000003083688 527619574 /nfs/dbraw/zinc/61/95/74/527619574.db2.gz SGIIXPDZBQFFLE-GLAYHYRKSA-N 0 3 378.428 4.965 40 30 GJEBHN C=CCNCc1cc(Br)c(OCc2ccccc2)c(OCC)c1 ZINC000008254044 518952953 /nfs/dbraw/zinc/95/29/53/518952953.db2.gz OMYUVAXVYGQHJI-UHFFFAOYSA-N 0 3 376.294 4.702 40 30 GJEBHN