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@@H](CN(C)C)Oc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2O[C@@H](C)CN(C)C)=C(Cl)C1=O ZINC000001670301 551688585 /nfs/dbraw/zinc/68/85/85/551688585.db2.gz PPHONBLULYWVTO-ROUUACIJSA-N 0 3 561.510 4.921 40 30 KJEBHN C[C@H](CN(C)C)Oc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2O[C@H](C)CN(C)C)=C(Cl)C1=O ZINC000001670304 551688651 /nfs/dbraw/zinc/68/86/51/551688651.db2.gz PPHONBLULYWVTO-QZTJIDSGSA-N 0 3 561.510 4.921 40 30 KJEBHN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NC[C@H]1CCCN1CC)c(=O)c1ccccc14 ZINC000008792523 553147708 /nfs/dbraw/zinc/14/77/08/553147708.db2.gz VBZUJQKOZMSTLZ-HXUWFJFHSA-N 0 3 508.622 4.690 40 30 biogenic KJEBHN C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NC[C@@H]1CCCN1CC)c(=O)c1ccccc14 ZINC000008792525 553147755 /nfs/dbraw/zinc/14/77/55/553147755.db2.gz VBZUJQKOZMSTLZ-FQEVSTJZSA-N 0 3 508.622 4.690 40 30 biogenic KJEBHN NC(CC(N)=[NH+][N-]c1cc(Cl)c(Cl)cc1[N+](=O)[O-])=NNc1cc(Cl)c(Cl)cc1[N+](=O)[O-] ZINC000016383070 553561780 /nfs/dbraw/zinc/56/17/80/553561780.db2.gz OONRCQGEWXCFEU-UHFFFAOYSA-N 0 3 510.125 4.575 40 30 KJEBHN COc1ccc(CCN2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)C2c2ccccc2[N+](=O)[O-])cc1OC ZINC000035147301 554036155 /nfs/dbraw/zinc/03/61/55/554036155.db2.gz LOVZWPRTXBLJHH-HSBSSIIGSA-N 0 3 514.534 4.833 40 30 KJEBHN COc1ccc(CCN2C(=O)C(O)=C(C(=O)C=Cc3ccccc3)C2c2ccccc2[N+](=O)[O-])cc1OC ZINC000035147303 554036108 /nfs/dbraw/zinc/03/61/08/554036108.db2.gz LOVZWPRTXBLJHH-ZCUZSRHZSA-N 0 3 514.534 4.833 40 30 KJEBHN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)C3c3ccccc3[N+](=O)[O-])c2c1 ZINC000035164196 554037289 /nfs/dbraw/zinc/03/72/89/554037289.db2.gz XZXJQCMFJMVIHZ-HSZRJFAPSA-N 0 3 503.536 4.967 40 30 KJEBHN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccs4)C3c3ccccc3[N+](=O)[O-])c2c1 ZINC000035164198 554037185 /nfs/dbraw/zinc/03/71/85/554037185.db2.gz XZXJQCMFJMVIHZ-QHCPKHFHSA-N 0 3 503.536 4.967 40 30 KJEBHN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)C3c3ccccc3[N+](=O)[O-])c2c1 ZINC000035164288 554037531 /nfs/dbraw/zinc/03/75/31/554037531.db2.gz MIYSMOWHTZAODM-HHHXNRCGSA-N 0 3 511.534 4.835 40 30 KJEBHN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)Cc4ccccc4)C3c3ccccc3[N+](=O)[O-])c2c1 ZINC000035164290 554037434 /nfs/dbraw/zinc/03/74/34/554037434.db2.gz MIYSMOWHTZAODM-MHZLTWQESA-N 0 3 511.534 4.835 40 30 KJEBHN C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN(CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@@H]12 ZINC000036507495 554225056 /nfs/dbraw/zinc/22/50/56/554225056.db2.gz VPSXFBMPWJDTHT-LGYWSLSYSA-N 0 3 526.718 4.542 40 30 KJEBHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@@H]12 ZINC000036507496 554225023 /nfs/dbraw/zinc/22/50/23/554225023.db2.gz VPSXFBMPWJDTHT-KJULBAGWSA-N 0 3 526.718 4.542 40 30 KJEBHN C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](CN(CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@H]12 ZINC000036507497 554224998 /nfs/dbraw/zinc/22/49/98/554224998.db2.gz VPSXFBMPWJDTHT-COLZSVSVSA-N 0 3 526.718 4.542 40 30 KJEBHN C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](CN(CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@H]12 ZINC000036507499 554225011 /nfs/dbraw/zinc/22/50/11/554225011.db2.gz VPSXFBMPWJDTHT-GQINNTFPSA-N 0 3 526.718 4.542 40 30 KJEBHN C=C[C@@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@@H](N)C(C)C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@@H]2C)[C@H](C)[C@H]1O ZINC000038143489 554265424 /nfs/dbraw/zinc/26/54/24/554265424.db2.gz LLYYNOVSVPBRGV-AOMCZXHESA-N 0 3 564.833 4.504 40 30 KJEBHN C=C[C@@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@@H](N)C(C)C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@H]1O ZINC000038143490 554265375 /nfs/dbraw/zinc/26/53/75/554265375.db2.gz LLYYNOVSVPBRGV-NJDJHSKTSA-N 0 3 564.833 4.504 40 30 KJEBHN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc(OC)c4)C3c3ccccc3[N+](=O)[O-])c2c1 ZINC000059090275 554372624 /nfs/dbraw/zinc/37/26/24/554372624.db2.gz UCZMPFUHJNZHLB-SANMLTNESA-N 0 3 527.533 4.914 40 30 KJEBHN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc(OC)c4)C3c3ccccc3[N+](=O)[O-])c2c1 ZINC000059090276 554372631 /nfs/dbraw/zinc/37/26/31/554372631.db2.gz UCZMPFUHJNZHLB-AREMUKBSSA-N 0 3 527.533 4.914 40 30 KJEBHN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)C3c3ccccc3[N+](=O)[O-])c2c1 ZINC000059090374 554372837 /nfs/dbraw/zinc/37/28/37/554372837.db2.gz XGMCTBLCSAMCSS-HHHXNRCGSA-N 0 3 557.559 4.923 40 30 KJEBHN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc(OC)c(OC)c4)C3c3ccccc3[N+](=O)[O-])c2c1 ZINC000059090376 554373259 /nfs/dbraw/zinc/37/32/59/554373259.db2.gz XGMCTBLCSAMCSS-MHZLTWQESA-N 0 3 557.559 4.923 40 30 KJEBHN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)C3c3ccccc3[N+](=O)[O-])c2c1 ZINC000059091352 554376197 /nfs/dbraw/zinc/37/61/97/554376197.db2.gz RRQVJCXNJAXDMW-RUZDIDTESA-N 0 3 542.504 4.814 40 30 KJEBHN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4cccc([N+](=O)[O-])c4)C3c3ccccc3[N+](=O)[O-])c2c1 ZINC000059091354 554376178 /nfs/dbraw/zinc/37/61/78/554376178.db2.gz RRQVJCXNJAXDMW-VWLOTQADSA-N 0 3 542.504 4.814 40 30 KJEBHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)C2c2ccccc2[N+](=O)[O-])cc1 ZINC000059091396 554376531 /nfs/dbraw/zinc/37/65/31/554376531.db2.gz RMOSRROOMWMAQX-SANMLTNESA-N 0 3 527.533 4.914 40 30 KJEBHN COc1ccc(C(=O)C2=C(O)C(=O)N(CCc3c[nH]c4ccc(OC)cc34)C2c2ccccc2[N+](=O)[O-])cc1 ZINC000059091397 554376332 /nfs/dbraw/zinc/37/63/32/554376332.db2.gz RMOSRROOMWMAQX-AREMUKBSSA-N 0 3 527.533 4.914 40 30 KJEBHN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)C3c3ccccc3[N+](=O)[O-])c2c1 ZINC000059091446 554376705 /nfs/dbraw/zinc/37/67/05/554376705.db2.gz HUAOKSXHCQFQAM-RUZDIDTESA-N 0 3 542.504 4.814 40 30 KJEBHN COc1ccc2[nH]cc(CCN3C(=O)C(O)=C(C(=O)c4ccc([N+](=O)[O-])cc4)C3c3ccccc3[N+](=O)[O-])c2c1 ZINC000059091447 554376726 /nfs/dbraw/zinc/37/67/26/554376726.db2.gz HUAOKSXHCQFQAM-VWLOTQADSA-N 0 3 542.504 4.814 40 30 KJEBHN CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@@H](c1ccc(O)cc1)N[C@@H]1C2=C(C)NN1c1ccccc1 ZINC000059662872 554421107 /nfs/dbraw/zinc/42/11/07/554421107.db2.gz TYFGCUCVYPVXBR-YLRSQZEOSA-N 0 3 593.680 4.897 40 30 KJEBHN CCOC(=O)[C@@H]1C(=O)C2=C(C3=C(C)NN(c4ccccc4)[C@@H]3N[C@@H]2c2ccc(O)cc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1 ZINC000059662874 554421018 /nfs/dbraw/zinc/42/10/18/554421018.db2.gz TYFGCUCVYPVXBR-MFNMSPHUSA-N 0 3 593.680 4.897 40 30 KJEBHN CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1)[C@@H](c1ccc(O)cc1)N[C@@H]1C2=C(C)NN1c1ccccc1 ZINC000059662879 554421079 /nfs/dbraw/zinc/42/10/79/554421079.db2.gz TYFGCUCVYPVXBR-SWKAHMKMSA-N 0 3 593.680 4.897 40 30 KJEBHN CCOC(=O)[C@@H]1C(=O)C2=C(C3=C(C)NN(c4ccccc4)[C@@H]3N[C@@H]2c2ccc(O)cc2)[C@@H](C(=O)OCC)[C@H]1c1ccccc1 ZINC000059662883 554421075 /nfs/dbraw/zinc/42/10/75/554421075.db2.gz TYFGCUCVYPVXBR-UWICFKMASA-N 0 3 593.680 4.897 40 30 KJEBHN C[C@H](CN(C)C)Oc1ccccc1NC1=C(Cl)C(=O)C(Nc2ccccc2O[C@@H](C)CN(C)C)=C(Cl)C1=O ZINC000104354783 571379459 /nfs/dbraw/zinc/37/94/59/571379459.db2.gz PPHONBLULYWVTO-HDICACEKSA-N 0 3 561.510 4.921 40 30 KJEBHN C=C[C@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@@H]1O ZINC000242548450 572198254 /nfs/dbraw/zinc/19/82/54/572198254.db2.gz LLYYNOVSVPBRGV-AYDHHEBPSA-N 0 3 564.833 4.504 40 30 in-vitro KJEBHN C=C[C@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@H]1O ZINC000242548451 572198233 /nfs/dbraw/zinc/19/82/33/572198233.db2.gz LLYYNOVSVPBRGV-PFCJBGAKSA-N 0 3 564.833 4.504 40 30 KJEBHN C=C[C@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000242548452 572198301 /nfs/dbraw/zinc/19/83/01/572198301.db2.gz LLYYNOVSVPBRGV-SZHCHQNFSA-N 0 3 564.833 4.504 40 30 KJEBHN C=C[C@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@H](N)C(C)C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@H]1O ZINC000242548453 572198274 /nfs/dbraw/zinc/19/82/74/572198274.db2.gz LLYYNOVSVPBRGV-ZLNJRVBDSA-N 0 3 564.833 4.504 40 30 in-vitro KJEBHN CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@H](c1ccc(O)cc1)N[C@H]1C2=C(C)NN1c1ccccc1 ZINC000254449681 572302759 /nfs/dbraw/zinc/30/27/59/572302759.db2.gz TYFGCUCVYPVXBR-GWNZIREJSA-N 0 3 593.680 4.897 40 30 KJEBHN CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@@H](c1ccc(O)cc1)N[C@@H]1C2=C(C)NN1c1ccccc1 ZINC000254449688 572302763 /nfs/dbraw/zinc/30/27/63/572302763.db2.gz TYFGCUCVYPVXBR-KUFKCKEISA-N 0 3 593.680 4.897 40 30 KJEBHN CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@H](c1ccc(O)cc1)N[C@@H]1C2=C(C)NN1c1ccccc1 ZINC000254449694 572302765 /nfs/dbraw/zinc/30/27/65/572302765.db2.gz TYFGCUCVYPVXBR-YTSBAIOESA-N 0 3 593.680 4.897 40 30 KJEBHN CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@@H](c1ccc(O)cc1)N[C@H]1C2=C(C)NN1c1ccccc1 ZINC000254449702 572302730 /nfs/dbraw/zinc/30/27/30/572302730.db2.gz TYFGCUCVYPVXBR-ZNOLEVQNSA-N 0 3 593.680 4.897 40 30 KJEBHN CN(C)CCNc1nc(Nc2c(F)cccc2C(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328988277 572148254 /nfs/dbraw/zinc/14/82/54/572148254.db2.gz IFTLDCDVSBTAOW-UHFFFAOYSA-N 0 3 503.422 4.761 40 30 KJEBHN CN(C)CCCNc1nc(-c2cccc(OC(F)(F)F)c2)cc(=NNc2c(F)c(F)cc(F)c2F)[nH]1 ZINC000329024919 572149637 /nfs/dbraw/zinc/14/96/37/572149637.db2.gz PDOQVDGZGVBUFA-UHFFFAOYSA-N 0 3 518.437 5.401 40 30 KJEBHN C=CCc1cc(C=Cc2nc(O)c([N+](=O)[O-])c(O)n2)cc(OC)c1OCc1ccc(I)cc1 ZINC000408608409 572275541 /nfs/dbraw/zinc/27/55/41/572275541.db2.gz WGJNXIBLGZJDGB-JXMROGBWSA-N 0 3 561.332 4.887 40 30 KJEBHN Cc1ccc([N-][NH+]=C2C=CC(=O)C(C=NNc3nc(N4CCCCC4)nc(N4CCOCC4)n3)=C2)cc1C ZINC000408724688 1066560739 /nfs/dbraw/zinc/56/07/39/1066560739.db2.gz AAXRANHINLHHCI-FSIULUKDSA-N 0 3 515.622 4.882 40 30 KJEBHN Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1C1=CN(C)C(O)=C(N=C2C=CC(=C3C(=O)N(C)CCN3C)C=C2)N1 ZINC001560411820 1067206290 /nfs/dbraw/zinc/20/62/90/1067206290.db2.gz GGBYOZMNKUDHLY-UHFFFAOYSA-N 0 3 595.749 4.803 40 30 KJEBHN