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(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[NH+]3CCCCC3)cc1C2=O ZINC000003875055 561684293 /nfs/dbraw/zinc/68/42/93/561684293.db2.gz GUSIRLMAICXUKB-UHFFFAOYSA-N 1 1 516.642 4.091 1 10 KICFMO O=C(CCN1CCCCC1)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[NH+]3CCCCC3)ccc1C2=O ZINC000004393901 561694864 /nfs/dbraw/zinc/69/48/64/561694864.db2.gz OFUHVIUIKBRCMP-UHFFFAOYSA-N 1 1 516.642 4.091 1 10 in-vivo KICFMO CN(C)CCNc1ccc(NCC[N+](C)(C)Cc2ccc([N+](=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O ZINC000005542768 561696355 /nfs/dbraw/zinc/69/63/55/561696355.db2.gz FTIJPPQIGBYCKI-UHFFFAOYSA-O 1 1 516.622 4.032 1 10 KICFMO O=C(CC[C@@H]1CCCC[NH2+]1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O ZINC000005842069 561699281 /nfs/dbraw/zinc/69/92/81/561699281.db2.gz DONVTROZCUYMLR-FQEVSTJZSA-N 1 1 516.642 4.137 1 10 KICFMO O=C(CCN1CCCCC1)Nc1cccc2c1C(=O)c1cccc(NC(=O)CC[NH+]3CCCCC3)c1C2=O ZINC000013556201 561718658 /nfs/dbraw/zinc/71/86/58/561718658.db2.gz MXHJGSBEOUZPAC-UHFFFAOYSA-N 1 1 516.642 4.091 1 10 KICFMO O=C(CCN1CCCCC1)Nc1cccc2c1C(=O)c1c(NC(=O)CC[NH+]3CCCCC3)cccc1C2=O ZINC000013556212 561718668 /nfs/dbraw/zinc/71/86/68/561718668.db2.gz WEYBKYFHELFIPD-UHFFFAOYSA-N 1 1 516.642 4.091 1 10 KICFMO O=C(CCN1CCCCC1)Nc1ccc(NC(=O)CC[NH+]2CCCCC2)c2c1C(=O)c1ccccc1C2=O ZINC000013780875 561729188 /nfs/dbraw/zinc/72/91/88/561729188.db2.gz HMQXZARYZPKYBX-UHFFFAOYSA-N 1 1 516.642 4.091 1 10 KICFMO O=C(CC[C@H]1CCCC[NH2+]1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCCCC3)cc1C2=O ZINC000017218150 561754382 /nfs/dbraw/zinc/75/43/82/561754382.db2.gz DONVTROZCUYMLR-HXUWFJFHSA-N 1 1 516.642 4.137 1 10 KICFMO COc1ccc(C[NH2+][C@@H](C(=O)NCc2ccc(OC)cc2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1 ZINC000027551518 561868036 /nfs/dbraw/zinc/86/80/36/561868036.db2.gz CULVYHHARTVLCP-OYWDQQGISA-N 1 1 712.844 4.223 1 10 KICFMO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C=C4SC(NC5CCN(Cc6ccccc6)CC5)=NC4=O)cc3)CC2)ccc1O ZINC000028094727 561900650 /nfs/dbraw/zinc/90/06/50/561900650.db2.gz RYGZJWDFRONRKW-IMVYEIHXSA-N 1 1 704.919 4.280 1 10 KICFMO COCCOc1cc(F)c(N2CC[NH+](Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(F)c1 ZINC000028116481 561903788 /nfs/dbraw/zinc/90/37/88/561903788.db2.gz POXHPVUWFKPIPK-UHFFFAOYSA-N 1 1 561.593 4.259 1 10 KICFMO CN(C)c1ccc(C(O)(CC[N@H+]2CCCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c2ccc(N(C)C)cc2)cc1 ZINC000028381514 561920187 /nfs/dbraw/zinc/92/01/87/561920187.db2.gz GSKSGCMDDSFQPT-UHFFFAOYSA-N 1 1 564.796 4.056 1 10 KICFMO [NH3+]CCCC[C@H]([NH2+]Cc1cc2ccccc2c(-c2c(O)c(C[NH2+][C@@H](CCCC[NH3+])C(=O)[O-])cc3ccccc32)c1[O-])C(=O)[O-] ZINC000028861958 561971775 /nfs/dbraw/zinc/97/17/75/561971775.db2.gz XMKKOVZQGIPOGV-NSOVKSMOSA-N 1 1 602.732 4.415 1 10 KICFMO O=[N+]([O-])c1ccc(N2CC[NH+](C[C@@H](O)COc3ccc4c(c3)CCCN4Cc3ccccc3)CC2)cc1 ZINC000040847944 562080424 /nfs/dbraw/zinc/08/04/24/562080424.db2.gz ALOGOFYUMWOGSM-HHHXNRCGSA-N 1 1 502.615 4.110 1 10 KICFMO O=[N+]([O-])c1ccc(N2CC[NH+](C[C@H](O)COc3ccc4c(c3)CCCN4Cc3ccccc3)CC2)cc1 ZINC000040847945 562080494 /nfs/dbraw/zinc/08/04/94/562080494.db2.gz ALOGOFYUMWOGSM-MHZLTWQESA-N 1 1 502.615 4.110 1 10 KICFMO CCOC(=O)c1cc2c(cc(OC)c(O)c2CN2CC[NH+](C)CC2)nc1CSc1ccc(F)c(F)c1 ZINC000045495247 562662623 /nfs/dbraw/zinc/66/26/23/562662623.db2.gz WTBWXOVSUNHGHY-UHFFFAOYSA-N 1 1 517.598 4.444 1 10 KICFMO CS(=O)(=O)Nc1ccc(OC[C@@H](O)C[N@@H+](CCc2ccc(Cl)c(Cl)c2)Cc2ccc(O)cc2O)cc1 ZINC000049881446 562690822 /nfs/dbraw/zinc/69/08/22/562690822.db2.gz UBCBFEAFQFSNMP-NRFANRHFSA-N 1 1 555.480 4.261 1 10 KICFMO CS(=O)(=O)Nc1ccc(OC[C@@H](O)C[N@@H+](CCc2ccc(Cl)c(Cl)c2)Cc2cccc(O)c2O)cc1 ZINC000049881499 562690848 /nfs/dbraw/zinc/69/08/48/562690848.db2.gz KEEMRUCUPOLBSP-FQEVSTJZSA-N 1 1 555.480 4.261 1 10 KICFMO Cc1c(C(=O)NCCC[NH+]2CCN(C)CC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000064513728 562706472 /nfs/dbraw/zinc/70/64/72/562706472.db2.gz XLVPDWNIBPFSSK-UHFFFAOYSA-N 1 1 571.747 4.134 1 10 KICFMO Cc1c(C(=O)N2CC[NH+](C)CC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000064528069 562707290 /nfs/dbraw/zinc/70/72/90/562707290.db2.gz VKJNWDURLKJQDK-UHFFFAOYSA-N 1 1 514.651 4.155 1 10 KICFMO Cc1c(C(=O)NCCC[NH+]2CCOCC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000064528476 562707376 /nfs/dbraw/zinc/70/73/76/562707376.db2.gz YQTYTKZMHNOMKV-UHFFFAOYSA-N 1 1 558.704 4.219 1 10 KICFMO CC(C)(Cc1cccc(CC(=O)NCc2cc(Cl)cc(Cl)c2O)c1)[NH2+]C[C@H](O)c1ccc(O)c(NS(C)(=O)=O)c1 ZINC000064553272 562708232 /nfs/dbraw/zinc/70/82/32/562708232.db2.gz UQXAYUDUCJABOF-VWLOTQADSA-N 1 1 610.560 4.279 1 10 KICFMO Cn1cccc1C1=C(c2c[nH]c3ccccc23)C(=O)N(CCNCCC[NH2+]CCN2C(=O)C(c3c[nH]c4ccccc34)=C(c3cccn3C)C2=O)C1=O ZINC000072113681 562722452 /nfs/dbraw/zinc/72/24/52/562722452.db2.gz RVNFOGOEVNJSOT-UHFFFAOYSA-N 1 1 708.823 4.155 1 10 KICFMO O=C(Nc1ccccc1)N1C[C@H](C(=O)N2CCCC2)C=C2c3cccc4c3c(cn4CC[NH+]3CCOCC3)C[C@H]21 ZINC000072176890 562731703 /nfs/dbraw/zinc/73/17/03/562731703.db2.gz IKHKEYNSXLJAKJ-FUFSCUOVSA-N 1 1 539.680 4.068 1 10 KICFMO CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc(/N=N/c6ccccc6)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000073294035 562737616 /nfs/dbraw/zinc/73/76/16/562737616.db2.gz FHCOXVNPOGUPLQ-QRMBBJNWSA-N 1 1 560.651 4.057 1 10 KICFMO CC[C@]12C=CC[N@H+]3CC[C@]4(c5cc(/N=N/c6ccccc6)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000073294037 562737587 /nfs/dbraw/zinc/73/75/87/562737587.db2.gz FHCOXVNPOGUPLQ-RSBOHDEISA-N 1 1 560.651 4.057 1 10 KICFMO Nc1cc(C2(C[C@]3(O)[C@H](O)[C@@H](CO)O[C@@H](Oc4cccc5c4C(=O)C4=C(O)CC(CC6CCCCC6)C=C4C5=O)[C@@H]3O)CCCC2)cc[nH+]1 ZINC000085592418 565147007 /nfs/dbraw/zinc/14/70/07/565147007.db2.gz LIPCHJMBWPRFLN-MGYUOYQZSA-N 1 1 674.791 4.079 1 10 biogenic,in-vitro KICFMO CC[NH2+][C@@H]1C=C2C=CCC[C@H]2C[C@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592607 291833394 /nfs/dbraw/zinc/83/33/94/291833394.db2.gz NOEFYCHRVUNYDM-PAUYVUIASA-N 1 1 669.819 4.457 1 10 biogenic,in-vitro KICFMO CC[NH2+][C@@H]1C=C2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592612 565147889 /nfs/dbraw/zinc/14/78/89/565147889.db2.gz PTIGOOQYNVLTIV-SEUCYKLPSA-N 1 1 611.739 4.316 1 10 biogenic,in-vitro KICFMO CC[NH2+][C@H]1C[C@H]2C=CCC[C@H]2C[C@@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592613 565147837 /nfs/dbraw/zinc/14/78/37/565147837.db2.gz PIAVLXYYYDPTSC-ALWMTIKASA-N 1 1 613.755 4.396 1 10 biogenic,in-vitro KICFMO CC[NH2+][C@@H]1C=C[C@@H](CC)C[C@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592625 291833694 /nfs/dbraw/zinc/83/36/94/291833694.db2.gz VACYUOORPDDXRL-VXBUEPFRSA-N 1 1 645.797 4.147 1 10 biogenic,in-vitro KICFMO CC[NH2+][C@H]1CC[C@@H](CC)C[C@@H]1[C@H](CCCO)OC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592626 291833978 /nfs/dbraw/zinc/83/39/78/291833978.db2.gz DMAWRKVWNUQRGN-XYGAWMBPSA-N 1 1 647.813 4.371 1 10 biogenic,in-vitro KICFMO CC[NH2+][C@@H]1C=C[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592629 560065631 /nfs/dbraw/zinc/06/56/31/560065631.db2.gz YHRKUGAAJPRTLH-DPVZMQKTSA-N 1 1 587.717 4.006 1 10 biogenic,in-vitro KICFMO CC[NH2+][C@@H]1CC[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592630 291833698 /nfs/dbraw/zinc/83/36/98/291833698.db2.gz WUMHKSVYROUAKX-DPVZMQKTSA-N 1 1 589.733 4.230 1 10 biogenic,in-vitro KICFMO CCCC[C@H](C[NH2+]CCC)COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592656 560065611 /nfs/dbraw/zinc/06/56/11/560065611.db2.gz OSQZRKDOQQUBMV-FFBSENGBSA-N 1 1 577.722 4.232 1 10 biogenic,in-vitro KICFMO CCCC[C@H](C[NH2+]CC)COC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592680 560065643 /nfs/dbraw/zinc/06/56/43/560065643.db2.gz CKYFNNUTBMZTHW-UGGMVDPSSA-N 1 1 533.669 4.479 1 10 biogenic,in-vitro KICFMO CCCC[C@H](C[NH2+]C)COC(=O)[C@]12O[C@@]1(C/C=C(\C)CCc1ccnc(N)c1)C(=O)c1ccccc1C2=O ZINC000085592684 291832509 /nfs/dbraw/zinc/83/25/09/291832509.db2.gz XDHOBUZFXLGKQV-UUQIQHMGSA-N 1 1 519.642 4.089 1 10 biogenic,in-vitro KICFMO COC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@H](Cc1ccc(O)cc1)c1cc[nH+]c(N)c1)C(=O)c1ccccc1C2=O ZINC000085592723 560065613 /nfs/dbraw/zinc/06/56/13/560065613.db2.gz KNMRNYTYFZEQBT-FNVKIGCCSA-N 1 1 512.562 4.182 1 10 biogenic,in-vitro KICFMO CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C4CCCC4)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)[NH3+])c3)c(O)c1C2=O ZINC000085593418 291828858 /nfs/dbraw/zinc/82/88/58/291828858.db2.gz XCCRHNBAHGFMDA-PXIGHULHSA-N 1 1 734.802 4.147 1 10 biogenic,in-vitro KICFMO NCOc1cc(CCC(=O)C[C@H](O)C[C@H]2c3cc(O)c(O)c(OC4CC[NH2+]CC4)c3CC[C@H]2Cc2ccccc2)ccc1O ZINC000085625377 565159057 /nfs/dbraw/zinc/15/90/57/565159057.db2.gz IAXSKYGBNNBNKL-NJIBMQBXSA-N 1 1 604.744 4.461 1 10 biogenic,in-vitro KICFMO NCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2CCCO)c2cc(O)c(O)c(OC3CC[NH2+]CC3)c2)ccc1O ZINC000085625423 565159001 /nfs/dbraw/zinc/15/90/01/565159001.db2.gz ZDVUOHYXANCQJI-BHBYDHKZSA-N 1 1 636.786 4.214 1 10 biogenic,in-vitro KICFMO NCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(OC3CC[NH2+]CC3)c2)ccc1O ZINC000085625442 560069353 /nfs/dbraw/zinc/06/93/53/560069353.db2.gz DWNIKPVELKTTIA-RPLLCQBOSA-N 1 1 578.706 4.289 1 10 biogenic,in-vitro KICFMO CC[C@]1(O)C[NH+]2C[C@H](/C=C(\C(=O)OC)c3cc4c(cc3OC)N(C)[C@@H]3[C@]45CC[N@H+]4CC=C[C@](CC)([C@@H]45)[C@@H](OC(C)=O)[C@]3(O)C(=O)OC)[C@H]1c1[nH]c3ccccc3c1CC2 ZINC000095540702 562755931 /nfs/dbraw/zinc/75/59/31/562755931.db2.gz JPJKITSCFHYWLR-ZKWWXIIISA-N 1 1 808.973 4.092 1 10 KICFMO CC[NH+]1CCN(c2ccc(-c3nc4c(ncc(Cl)c4N4CCN(Cc5cc(C)on5)CC4)[nH]3)cc2)CC1 ZINC000095564004 562764142 /nfs/dbraw/zinc/76/41/42/562764142.db2.gz UKHPKEUUBHOOEY-UHFFFAOYSA-N 1 1 521.069 4.039 1 10 KICFMO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095567345 562765687 /nfs/dbraw/zinc/76/56/87/562765687.db2.gz RAYQZOVLGJUDGR-XHNVNVPESA-N 1 1 507.597 4.052 1 10 KICFMO C[C@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)Cc2ccc3c(c2)OCO3)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095567707 562766034 /nfs/dbraw/zinc/76/60/34/562766034.db2.gz WIYHORLWMFSPCL-FILQNJKGSA-N 1 1 569.743 4.409 1 10 KICFMO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095569171 562767228 /nfs/dbraw/zinc/76/72/28/562767228.db2.gz HRJWZMGFKMCORO-DPOKWSEZSA-N 1 1 508.490 4.340 1 10 KICFMO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095570027 562767854 /nfs/dbraw/zinc/76/78/54/562767854.db2.gz HRJWZMGFKMCORO-FUMQJTLXSA-N 1 1 508.490 4.340 1 10 KICFMO C[C@@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(C[NH+]2CCCCC2)c([O-])c1)c1ccccc1 ZINC000095587663 562774405 /nfs/dbraw/zinc/77/44/05/562774405.db2.gz CWKRHUFANRXVHK-ACHDSSIZSA-N 1 1 501.671 4.431 1 10 KICFMO C[C@@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095598704 562777437 /nfs/dbraw/zinc/77/74/37/562777437.db2.gz HRJWZMGFKMCORO-RPPIVITFSA-N 1 1 508.490 4.340 1 10 KICFMO COCCOc1ccc(N2CC[NH+](Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(F)c1 ZINC000095606409 562782067 /nfs/dbraw/zinc/78/20/67/562782067.db2.gz NEQVWQFPMMPYCE-UHFFFAOYSA-N 1 1 543.603 4.120 1 10 KICFMO C[C@H]1c2c(c3c(n2Cc2ccccc2)[C@@H]2Oc4c5c(ccc4O)C[C@H]4N(C)CC[C@]52[C@@]4(O)C3)C[C@@]2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]12CC[N@H+]3C ZINC000095607667 562782942 /nfs/dbraw/zinc/78/29/42/562782942.db2.gz UYHRAQBDMFVGNM-WUWUDTEXSA-N 1 1 687.837 4.161 1 10 KICFMO C[C@H]1c2c(c3c(n2Cc2ccccc2)[C@@H]2Oc4c5c(ccc4O)C[C@H]4N(C)CC[C@]52[C@@]4(O)C3)C[C@@]2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]12CC[N@@H+]3C ZINC000095607667 562782941 /nfs/dbraw/zinc/78/29/41/562782941.db2.gz UYHRAQBDMFVGNM-WUWUDTEXSA-N 1 1 687.837 4.161 1 10 KICFMO C[C@H]1c2c(c3c(n2Cc2ccccc2)[C@@H]2Oc4c5c(ccc4O)C[C@H]4N(C)CC[C@]52[C@@]4(O)C3)C[C@]2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]12CC[N@H+]3C ZINC000095607668 562782967 /nfs/dbraw/zinc/78/29/67/562782967.db2.gz UYHRAQBDMFVGNM-IIRQGUINSA-N 1 1 687.837 4.161 1 10 KICFMO C[C@H]1c2c(c3c(n2Cc2ccccc2)[C@@H]2Oc4c5c(ccc4O)C[C@H]4N(C)CC[C@]52[C@@]4(O)C3)C[C@]2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]12CC[N@@H+]3C ZINC000095607668 562782966 /nfs/dbraw/zinc/78/29/66/562782966.db2.gz UYHRAQBDMFVGNM-IIRQGUINSA-N 1 1 687.837 4.161 1 10 KICFMO COc1ccc(C[NH2+][C@@H](C(=O)N[C@H](C(=O)NCc2ccc(OC)cc2O)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)C)cc1 ZINC000095608562 562783597 /nfs/dbraw/zinc/78/35/97/562783597.db2.gz YKEWYXMBUFBPOD-KMHPXQNHSA-N 1 1 811.977 4.364 1 10 KICFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095755158 562788909 /nfs/dbraw/zinc/78/89/09/562788909.db2.gz HRJWZMGFKMCORO-YYULODDRSA-N 1 1 508.490 4.340 1 10 KICFMO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095774905 562788987 /nfs/dbraw/zinc/78/89/87/562788987.db2.gz HRJWZMGFKMCORO-UZEJHQAJSA-N 1 1 508.490 4.340 1 10 KICFMO C[C@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(N(C)C)cc2CC1=O ZINC000095826545 562789269 /nfs/dbraw/zinc/78/92/69/562789269.db2.gz HRJWZMGFKMCORO-QJMRKGMQSA-N 1 1 508.490 4.340 1 10 KICFMO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)NCc2ccc(N(C)C)cc2)cc1OC ZINC000096913881 562800501 /nfs/dbraw/zinc/80/05/01/562800501.db2.gz AVHLILSPUDTLMA-SANMLTNESA-N 1 1 533.669 4.245 1 10 KICFMO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)NCc2ccc(N(C)C)cc2)cc1OC ZINC000096913881 562800500 /nfs/dbraw/zinc/80/05/00/562800500.db2.gz AVHLILSPUDTLMA-SANMLTNESA-N 1 1 533.669 4.245 1 10 KICFMO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)NCc2ccc(N(C)C)cc2)cc1OC ZINC000096913882 562800507 /nfs/dbraw/zinc/80/05/07/562800507.db2.gz AVHLILSPUDTLMA-AREMUKBSSA-N 1 1 533.669 4.245 1 10 KICFMO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)NCc2ccc(N(C)C)cc2)cc1OC ZINC000096913882 562800506 /nfs/dbraw/zinc/80/05/06/562800506.db2.gz AVHLILSPUDTLMA-AREMUKBSSA-N 1 1 533.669 4.245 1 10 KICFMO COc1ccc(N2CC[NH+](C[C@H](O)Cn3nc(-c4ccc(Br)cc4)c4ccccc4c3=O)CC2)cc1 ZINC000103189309 562815590 /nfs/dbraw/zinc/81/55/90/562815590.db2.gz KOEATCGVPBVHIZ-QHCPKHFHSA-N 1 1 549.469 4.018 1 10 KICFMO COc1ccc(N2CC[NH+](C[C@@H](O)Cn3nc(-c4ccc(Br)cc4)c4ccccc4c3=O)CC2)cc1 ZINC000103189311 562815619 /nfs/dbraw/zinc/81/56/19/562815619.db2.gz KOEATCGVPBVHIZ-HSZRJFAPSA-N 1 1 549.469 4.018 1 10 KICFMO COc1cc2c(cc1O)CCN[C@]21CS[C@@H]2c3c(OC(C)=O)c(C)c4c(c3[C@H](COC1=O)N1C[C@@H]3Cc5cc(C)c(OC)c(O)c5[C@H]([C@H]21)[N@H+]3C)OCO4 ZINC000150554611 562844699 /nfs/dbraw/zinc/84/46/99/562844699.db2.gz DZGBXOVHGNYJRY-KBVPHHNESA-N 1 1 745.851 4.095 1 10 KICFMO COc1ccccc1COCCCOc1ccc(N2CC[NH2+]C[C@@H]2COC2=C[C@@H]3[C@H](C=C2)CCC[N@H+]3CCNC(C)=O)cc1 ZINC000195460094 562871963 /nfs/dbraw/zinc/87/19/63/562871963.db2.gz HRBKKSHDZGRQIV-LKQHQURMSA-N 1 1 604.792 4.146 1 10 KICFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@H]3CCN(c4ccc(OC(F)(F)F)cc4)[C@H]3C2)n1C ZINC000653725043 562909028 /nfs/dbraw/zinc/90/90/28/562909028.db2.gz SOTGCULHLGVSKQ-APWZRJJASA-N 1 1 508.570 4.370 1 10 KICFMO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@H]3[C@@H](CCN3c3ccc(OC(F)(F)F)cc3)C2)n1C ZINC000653725044 562909032 /nfs/dbraw/zinc/90/90/32/562909032.db2.gz SOTGCULHLGVSKQ-LPHOPBHVSA-N 1 1 508.570 4.370 1 10 KICFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@@H]3CCN(c4ccc(OC(F)(F)F)cc4)[C@@H]3C2)n1C ZINC000653725045 562909041 /nfs/dbraw/zinc/90/90/41/562909041.db2.gz SOTGCULHLGVSKQ-QFBILLFUSA-N 1 1 508.570 4.370 1 10 KICFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@H]3CCN(c4ccc(OC(F)(F)F)cc4)[C@@H]3C2)n1C ZINC000653725046 562909030 /nfs/dbraw/zinc/90/90/30/562909030.db2.gz SOTGCULHLGVSKQ-VQIMIIECSA-N 1 1 508.570 4.370 1 10 KICFMO COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCC[NH+]3CCN(C)CC3)cc2)c(=O)c2cc(OC)ccc12 ZINC000653837911 562914772 /nfs/dbraw/zinc/91/47/72/562914772.db2.gz OFFWGBUTIBFITI-UHFFFAOYSA-N 1 1 539.632 4.236 1 10 KICFMO COc1ccc2c(c1)C(=O)c1c-2n(-c2ccc(OCCC[NH+]3CCOCC3)cc2)c(=O)c2cc(OC)ccc12 ZINC000653837924 562914793 /nfs/dbraw/zinc/91/47/93/562914793.db2.gz RBROTPDJDWLLAK-UHFFFAOYSA-N 1 1 526.589 4.320 1 10 KICFMO O=C(Cc1cc(O)c(O)c(O)c1)NCc1ccc(C(=O)N2CC[NH+](Cc3ccccc3-c3ccccc3)CC2)cc1 ZINC000653870759 562916373 /nfs/dbraw/zinc/91/63/73/562916373.db2.gz UAXMDMPPRIUNLT-UHFFFAOYSA-N 1 1 551.643 4.287 1 10 KICFMO CCc1[nH+]c2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(C)Cc1ccc(N(C)C)cc1 ZINC000061898343 562702915 /nfs/dbraw/zinc/70/29/15/562702915.db2.gz GATDIYOWARGBAQ-UHFFFAOYSA-N 1 1 528.657 4.318 3 10 KICFMO CCc1[nH+]c2ccc(C(=O)NCCOc3ccc(OC)cc3)cn2c1N(C)Cc1ccc(N(C)C)cc1 ZINC000061926200 562703603 /nfs/dbraw/zinc/70/36/03/562703603.db2.gz RXVGUHMZSCBDJE-UHFFFAOYSA-N 1 1 501.631 4.417 3 10 KICFMO C[C@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2ccc3c(c2)OCO3)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095569455 562767469 /nfs/dbraw/zinc/76/74/69/562767469.db2.gz WIYHORLWMFSPCL-WLCCTRHUSA-N 1 1 569.743 4.409 3 10 KICFMO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)Cc2ccc3c(c2)OCO3)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095570151 562767966 /nfs/dbraw/zinc/76/79/66/562767966.db2.gz WIYHORLWMFSPCL-ZJKUCEDFSA-N 1 1 569.743 4.409 3 10 KICFMO