smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)COc1cc(=O)c2c(O)c(-c3ccc4c(c3)OCCO4)coc-2c1 ZINC000002116527 551769405 /nfs/dbraw/zinc/76/94/05/551769405.db2.gz LHOWQEKIAXDDCQ-QFIPXVFZSA-N -1 2 556.527 3.609 50 0 biogenic KHAALM CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000002642957 552143563 /nfs/dbraw/zinc/14/35/63/552143563.db2.gz CNHKEKQLZKPLOB-UHFFFAOYSA-N -1 2 518.436 3.906 50 0 KHAALM COc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1cc(C)ccc1S(=O)(=O)Nc1ccc(C)cc1C ZINC000002649893 552146119 /nfs/dbraw/zinc/14/61/19/552146119.db2.gz XKBOMWDNTWGMQZ-UHFFFAOYSA-N -1 2 504.586 3.920 50 0 KHAALM CC[C@@H](Cc1c(I)cc(I)c(O)c1I)C(=O)[O-] ZINC000003875659 552421760 /nfs/dbraw/zinc/42/17/60/552421760.db2.gz GOIQOQCNFWYSTQ-YFKPBYRVSA-N -1 2 571.918 3.859 50 0 in-man KHAALM CC[C@H](Cc1c(I)cc(I)c(O)c1I)C(=O)[O-] ZINC000003875660 552421716 /nfs/dbraw/zinc/42/17/16/552421716.db2.gz GOIQOQCNFWYSTQ-RXMQYKEDSA-N -1 2 571.918 3.859 50 0 in-man KHAALM Cc1nccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(C(=O)Nc4ccc(S(=O)(=O)Nc5ccnc(C)n5)cc4)c3)cc2)n1 ZINC000008398012 552997991 /nfs/dbraw/zinc/99/79/91/552997991.db2.gz MOINVCABXWUPEZ-UHFFFAOYSA-N -1 2 658.722 3.990 50 0 KHAALM Cc1ccc(-c2nn(-c3ccccc3)cc2C(c2c(N)nc(=S)[nH]c2[O-])c2c(N)[nH]c(=S)[nH]c2=O)cc1 ZINC000008636903 553105633 /nfs/dbraw/zinc/10/56/33/553105633.db2.gz KDEJECUWENWBMG-UHFFFAOYSA-N -1 2 530.639 3.684 50 0 KHAALM O=C([O-])CNC(=O)c1ccc(Nc2nc3ccccc3nc2NS(=O)(=O)c2ccc(Cl)cc2)cc1 ZINC000009193010 553218920 /nfs/dbraw/zinc/21/89/20/553218920.db2.gz FBWTWRJVXPOUCF-UHFFFAOYSA-N -1 2 511.947 3.642 50 0 KHAALM CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](O[P@](=O)([O-])O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000012654171 553410374 /nfs/dbraw/zinc/41/03/74/553410374.db2.gz RUEZRUSCFUKLOZ-RJIPSCKYSA-N -1 2 512.536 3.861 50 0 biogenic KHAALM CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](O[P@@](=O)([O-])O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000012654171 553410373 /nfs/dbraw/zinc/41/03/73/553410373.db2.gz RUEZRUSCFUKLOZ-RJIPSCKYSA-N -1 2 512.536 3.861 50 0 biogenic KHAALM COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)Nc2ccccc2C(=O)[O-])cc1OC ZINC000061935666 562703683 /nfs/dbraw/zinc/70/36/83/562703683.db2.gz GADAJEPYXDDVCW-UHFFFAOYSA-N -1 2 500.489 3.557 50 0 KHAALM Cc1c2cc(Cl)c(O)cc2oc(=O)c1CC(=O)N[C@@H](CSCc1ccccc1)C(=O)N[C@H](C(=O)[O-])C(C)C ZINC000070706805 553628761 /nfs/dbraw/zinc/62/87/61/553628761.db2.gz TXLGQPKGHNEHOT-RDPSFJRHSA-N -1 2 561.056 3.647 50 0 biogenic KHAALM O=C([O-])c1ccc([C@H](CC(=O)N2CCOCC2)c2c(=O)cc(O)c3c(O)cc(-c4ccccc4)oc2-3)cc1 ZINC000096116188 553726790 /nfs/dbraw/zinc/72/67/90/553726790.db2.gz GIZANYXPSNFTTP-FQEVSTJZSA-N -1 2 515.518 3.950 50 0 biogenic KHAALM O=C([O-])c1ccc([C@H](CC(=O)N2CCOCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)cc1 ZINC000096116188 553726787 /nfs/dbraw/zinc/72/67/87/553726787.db2.gz GIZANYXPSNFTTP-FQEVSTJZSA-N -1 2 515.518 3.950 50 0 biogenic KHAALM O=C([O-])c1ccc([C@@H](CC(=O)N2CCOCC2)c2c(=O)cc(O)c3c(O)cc(-c4ccccc4)oc2-3)cc1 ZINC000096116189 553726876 /nfs/dbraw/zinc/72/68/76/553726876.db2.gz GIZANYXPSNFTTP-HXUWFJFHSA-N -1 2 515.518 3.950 50 0 biogenic KHAALM O=C([O-])c1ccc([C@@H](CC(=O)N2CCOCC2)c2c(O)cc(=O)c3c(O)cc(-c4ccccc4)oc2-3)cc1 ZINC000096116189 553726873 /nfs/dbraw/zinc/72/68/73/553726873.db2.gz GIZANYXPSNFTTP-HXUWFJFHSA-N -1 2 515.518 3.950 50 0 biogenic KHAALM Cc1nccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3C(=O)Nc3ccc(S(=O)(=O)Nc4ccnc(C)n4)cc3)cc2)n1 ZINC000097949182 553800414 /nfs/dbraw/zinc/80/04/14/553800414.db2.gz DVJOKCMHMLHYIX-UHFFFAOYSA-N -1 2 658.722 3.990 50 0 KHAALM COc1cc(S(=O)(=O)[N-]c2cccc(NS(=O)(=O)c3ccc(Br)c(OC)c3)n2)ccc1Br ZINC000097977087 553974021 /nfs/dbraw/zinc/97/40/21/553974021.db2.gz CFIIZMQMJOAJCX-UHFFFAOYSA-N -1 2 607.302 4.225 50 0 KHAALM COc1cc(/C=C/C(=O)[O-])cc(S(=O)(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1OC ZINC000097980949 553991286 /nfs/dbraw/zinc/99/12/86/553991286.db2.gz OPPNSTVAVAZRAV-XCVCLJGOSA-N -1 2 638.120 3.893 50 0 KHAALM CCOC(=O)c1[n-]c(C(=O)CCC(=O)c2[nH]c(C(=O)OCC)c(C)c2C(=O)OCC)c(C(=O)OCC)c1C ZINC000100661287 554438865 /nfs/dbraw/zinc/43/88/65/554438865.db2.gz OEGWXTGGOBTXPN-UHFFFAOYSA-N -1 2 532.546 3.512 50 0 KHAALM CCOC(=O)c1[nH]c(C(=O)CCC(=O)c2[nH]c(C(=O)OCC)c(C)c2C(=O)OCC)c(C(=O)OCC)c1C ZINC000100661287 554438863 /nfs/dbraw/zinc/43/88/63/554438863.db2.gz OEGWXTGGOBTXPN-UHFFFAOYSA-N -1 2 532.546 3.512 50 0 KHAALM COC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(S(=O)(=O)Nc2ccccc2C(=O)OC)c2cccc3c2c1NC3=O ZINC000100841898 554489513 /nfs/dbraw/zinc/48/95/13/554489513.db2.gz FYFIYFYVNUSQPE-UHFFFAOYSA-N -1 2 595.611 3.580 50 0 KHAALM O=C([O-])c1cc(NC(=O)CSCCC(=O)ON2C(=O)CCC2=O)ccc1-c1c2ccc(=O)cc-2oc2cc(O)ccc21 ZINC000101165992 554661013 /nfs/dbraw/zinc/66/10/13/554661013.db2.gz CBYGNGZRFGVXDG-UHFFFAOYSA-N -1 2 590.566 3.638 50 0 KHAALM O=C([O-])c1ccc(S(=O)(=O)Nc2ccc(F)cc2S(=O)(=O)Nc2ccc(Br)cc2)cc1 ZINC000102837308 555080274 /nfs/dbraw/zinc/08/02/74/555080274.db2.gz TWFUYKLLUPYMNZ-UHFFFAOYSA-N -1 2 529.365 3.888 50 0 KHAALM O=c1cc(CN2CC[NH+](Cc3ccccc3)CC2)nc(N2CCC[N@H+](Cc3cccc(C(F)(F)F)c3)CC2)[nH]1 ZINC000102976944 555186512 /nfs/dbraw/zinc/18/65/12/555186512.db2.gz RXYNXXAHLXMQBB-UHFFFAOYSA-N -1 2 540.634 3.819 50 0 KHAALM O=C(c1ccccc1Cl)N1CCCN(c2nc(C[NH+]3CCN(Cc4ccc(Cl)cc4)CC3)cc(=O)[nH]2)CC1 ZINC000103307421 555356698 /nfs/dbraw/zinc/35/66/98/555356698.db2.gz JHUASBPWCLVCTA-UHFFFAOYSA-N -1 2 555.510 3.747 50 0 KHAALM COc1cc(/C=C2/C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000107399027 571420046 /nfs/dbraw/zinc/42/00/46/571420046.db2.gz JGYSWLDORCEMJO-ACAGNQJTSA-N -1 2 523.723 3.549 50 0 KHAALM O=C(COC(=O)c1cc([N-]S(=O)(=O)c2cccs2)cc(NS(=O)(=O)c2cccs2)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000150481311 571512614 /nfs/dbraw/zinc/51/26/14/571512614.db2.gz YAVMICYOVIIDNP-UHFFFAOYSA-N -1 2 761.303 3.881 50 0 KHAALM COc1cc(/C=C\C(=O)[O-])cc(S(=O)(=O)Nc2ccc(N3CCOCC3)c(S(=O)(=O)Nc3ccc(Cl)cc3)c2)c1OC ZINC000150599620 1066494435 /nfs/dbraw/zinc/49/44/35/1066494435.db2.gz OPPNSTVAVAZRAV-KMKOMSMNSA-N -1 2 638.120 3.893 50 0 KHAALM CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@H](O[P@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253499942 572293882 /nfs/dbraw/zinc/29/38/82/572293882.db2.gz RUEZRUSCFUKLOZ-DMFVIFBCSA-N -1 2 512.536 3.861 50 0 KHAALM CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@H](O[P@@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253499942 572293881 /nfs/dbraw/zinc/29/38/81/572293881.db2.gz RUEZRUSCFUKLOZ-DMFVIFBCSA-N -1 2 512.536 3.861 50 0 KHAALM CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](O[P@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253499943 572293886 /nfs/dbraw/zinc/29/38/86/572293886.db2.gz RUEZRUSCFUKLOZ-MHFKKGHZSA-N -1 2 512.536 3.861 50 0 KHAALM CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@@H](O[P@@](=O)([O-])O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253499943 572293885 /nfs/dbraw/zinc/29/38/85/572293885.db2.gz RUEZRUSCFUKLOZ-MHFKKGHZSA-N -1 2 512.536 3.861 50 0 KHAALM CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@H](O[P@](=O)([O-])O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253499944 572293921 /nfs/dbraw/zinc/29/39/21/572293921.db2.gz RUEZRUSCFUKLOZ-SATZIVDQSA-N -1 2 512.536 3.861 50 0 KHAALM CC(=O)OCC(=O)[C@@]1(OC(C)=O)CC[C@@H]2[C@@H]3CC=C4C[C@H](O[P@@](=O)([O-])O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253499944 572293920 /nfs/dbraw/zinc/29/39/20/572293920.db2.gz RUEZRUSCFUKLOZ-SATZIVDQSA-N -1 2 512.536 3.861 50 0 KHAALM O=C([O-])COc1ccc(C=NN=C2S[C@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccc(O)cc2)cc1 ZINC000254500253 1066847452 /nfs/dbraw/zinc/84/74/52/1066847452.db2.gz JCMIOQMDXRRTPP-JOCHJYFZSA-N -1 2 536.541 3.862 50 0 KHAALM O=C([O-])COc1ccc(C=NN=C2S[C@@H](CC(=O)Nc3ccc(F)cc3)C(=O)N2c2ccc(O)cc2)cc1 ZINC000254500256 1066847404 /nfs/dbraw/zinc/84/74/04/1066847404.db2.gz JCMIOQMDXRRTPP-QFIPXVFZSA-N -1 2 536.541 3.862 50 0 KHAALM