smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)N2CCOCC2)cc1 ZINC000020604086 522243818 /nfs/dbraw/zinc/24/38/18/522243818.db2.gz GTFJPRLJJDZQMB-MRXNPFEDSA-N -1 3 429.995 2.819 50 10 IFCAHM COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc([O-])cc3)C2=O)cc(OC)c1OC ZINC000013750619 556298977 /nfs/dbraw/zinc/29/89/77/556298977.db2.gz JXMPDLQLMJFEDW-YBEGLDIGSA-N -1 3 446.506 2.964 50 10 IFCAHM CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C2=O)cc1 ZINC000020025315 556967401 /nfs/dbraw/zinc/96/74/01/556967401.db2.gz GGOIWHVMLVAWGB-JWGURIENSA-N -1 3 448.523 2.806 50 10 IFCAHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)N2CCN(C)CC2)cc1 ZINC000023080621 556997993 /nfs/dbraw/zinc/99/79/93/556997993.db2.gz FUUGJOYMVLXLOE-KRWDZBQOSA-N -1 3 443.038 2.735 50 10 IFCAHM COc1cc(/C=C2/SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1O ZINC000001958835 568923816 /nfs/dbraw/zinc/92/38/16/568923816.db2.gz SVTAKWRIZCUNOH-OQLLNIDSSA-N -1 3 431.451 2.855 50 10 IFCAHM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1 ZINC000002309332 132251857 /nfs/dbraw/zinc/25/18/57/132251857.db2.gz QJJDCBWPTGITFV-NBVRZTHBSA-N -1 3 438.528 2.712 50 10 IFCAHM COC(=O)CCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)SC1=S ZINC000001205678 555680272 /nfs/dbraw/zinc/68/02/72/555680272.db2.gz VYLUJLRAOHWPNS-YRNVUSSQSA-N -1 3 432.317 2.928 50 10 IFCAHM COc1cc(/C=C2\SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)cc(OC)c1OC ZINC000013750012 556298704 /nfs/dbraw/zinc/29/87/04/556298704.db2.gz JANRLYAJWVCNFU-SXGWCWSVSA-N -1 3 446.506 2.964 50 10 IFCAHM O=C([N-]N1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000016662229 556621203 /nfs/dbraw/zinc/62/12/03/556621203.db2.gz GSUMIPUTMQURSK-OVCLIPMQSA-N -1 3 429.435 2.870 50 10 IFCAHM Cc1ccc(N2C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C(=O)[N-]C2=S)cc1 ZINC000019997970 556957443 /nfs/dbraw/zinc/95/74/43/556957443.db2.gz HQOHPCKOSDZPEC-RCCKNPSSSA-N -1 3 434.565 2.881 50 10 IFCAHM CC1=NN(c2ccc(C)cc2C)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(C)c2)c1=O ZINC000100925619 557202425 /nfs/dbraw/zinc/20/24/25/557202425.db2.gz RVLAAWXBUNQOMC-PDGQHHTCSA-N -1 3 430.464 2.963 50 10 IFCAHM COc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccncc3)C2=O)cc(OC)c1OC ZINC000001269228 568775682 /nfs/dbraw/zinc/77/56/82/568775682.db2.gz XKCGZYBUBUZIGO-GDNBJRDFSA-N -1 3 431.495 2.654 50 10 IFCAHM COc1ccc(N2CCN(C[C@H](CC(=O)Nc3cccc(OC)c3)C(=O)[O-])CC2)cc1 ZINC000071280473 569573637 /nfs/dbraw/zinc/57/36/37/569573637.db2.gz XCQRWVIEOQQWFM-KRWDZBQOSA-N -1 3 427.501 2.555 50 10 IFCAHM CN1CCc2cc([C@@H](C[N-]S(=O)(=O)c3ccc(Cl)s3)N3CCOCC3)ccc21 ZINC000022735705 523998489 /nfs/dbraw/zinc/99/84/89/523998489.db2.gz JFGGYILLITYQEZ-QGZVFWFLSA-N -1 3 442.006 2.746 50 10 IFCAHM COc1cc(/C=C2/SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)ccc1O ZINC000027229110 557258814 /nfs/dbraw/zinc/25/88/14/557258814.db2.gz WWJAAMDMMHZFTK-OVCLIPMQSA-N -1 3 431.451 2.855 50 10 IFCAHM CCOc1ccc(NC(=S)NN=c2nc(N3CCCC3)nc(N3CCCC3)[n-]2)cc1 ZINC000010213450 569579011 /nfs/dbraw/zinc/57/90/11/569579011.db2.gz BQLABOOHTVXIIY-UHFFFAOYSA-N -1 3 428.566 2.784 50 10 IFCAHM Cc1cc(C(=O)[C@@H](C)OC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c(C)n1-c1ccccc1 ZINC000012569512 524199866 /nfs/dbraw/zinc/19/98/66/524199866.db2.gz DBXJNBXMIJHOBU-QGZVFWFLSA-N -1 3 445.475 2.912 50 10 IFCAHM Cc1noc(C)c1S(=O)(=O)[N-]CCC(=O)N(C)Cc1ccc(N2CCCCC2)cc1 ZINC000012564665 526553247 /nfs/dbraw/zinc/55/32/47/526553247.db2.gz MJXIRWIAXHDXFD-UHFFFAOYSA-N -1 3 434.562 2.609 50 10 IFCAHM COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc([C@]([O-])(C(=O)OC)C(F)(F)F)c2C)c1 ZINC000003208041 569441671 /nfs/dbraw/zinc/44/16/71/569441671.db2.gz GGUKQLIEZXOXON-IBGZPJMESA-N -1 3 443.374 2.590 50 10 IFCAHM CCN(CC)c1ccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)c([O-])c1 ZINC000015306773 556517963 /nfs/dbraw/zinc/51/79/63/556517963.db2.gz RURLWTDKIHDVIJ-XHOYROJHSA-N -1 3 437.496 2.532 50 10 IFCAHM O=S(=O)(c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc3c(cc2[O-])OCO3)CC1 ZINC000016344636 556601005 /nfs/dbraw/zinc/60/10/05/556601005.db2.gz UDBKETLHIIEZLC-UHFFFAOYSA-N -1 3 444.431 2.646 50 10 IFCAHM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(N2CCN(C)C([N+](=O)[O-])C2)cc1 ZINC000019323404 556736257 /nfs/dbraw/zinc/73/62/57/556736257.db2.gz WBENBUAPLJTUQS-GUBQRQEFSA-N -1 3 449.467 2.546 50 10 IFCAHM CC(C)(C)c1ccc(S(=O)(=O)N2CCN(Cc3cc4c(cc3[O-])OCO4)CC2)cc1 ZINC000023424973 557092036 /nfs/dbraw/zinc/09/20/36/557092036.db2.gz LWLKZVSSPZAQQV-UHFFFAOYSA-N -1 3 432.542 2.925 50 10 IFCAHM O=C([N-]N1C(=O)C(=C2C(=O)Nc3ccc([N+](=O)[O-])cc32)SC1=S)c1cccnc1 ZINC000004289875 562942998 /nfs/dbraw/zinc/94/29/98/562942998.db2.gz HNYOSXJYDRLFAL-SEYXRHQNSA-N -1 3 427.423 2.508 50 10 IFCAHM COC(=O)Cc1c(C)c2ccc([O-])c(CN3CCN(c4ccc(F)cc4)CC3)c2oc1=O ZINC000095472790 569372157 /nfs/dbraw/zinc/37/21/57/569372157.db2.gz ZWLMDJQDWPACFB-UHFFFAOYSA-N -1 3 440.471 2.984 50 10 IFCAHM Cc1cc(C(=O)COC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c(C)n1-c1ccc(F)cc1 ZINC000003357449 569447704 /nfs/dbraw/zinc/44/77/04/569447704.db2.gz GQIBDBYMIVPMNN-UHFFFAOYSA-N -1 3 449.438 2.663 50 10 IFCAHM COc1cc(C(=O)NN2C(=O)/C(=C/c3ccc(OC)c(OC)c3)SC2=S)ccc1[O-] ZINC000001776021 555714050 /nfs/dbraw/zinc/71/40/50/555714050.db2.gz ZCIPECAMJJPULK-MFOYZWKCSA-N -1 3 446.506 2.964 50 10 IFCAHM CN1CCc2cc([C@H](C[N-]S(=O)(=O)c3ccc(Cl)s3)N3CCOCC3)ccc21 ZINC000022735708 523999060 /nfs/dbraw/zinc/99/90/60/523999060.db2.gz JFGGYILLITYQEZ-KRWDZBQOSA-N -1 3 442.006 2.746 50 10 IFCAHM COc1ccc(N2CCN(C(=O)COc3cc([O-])c4c(c3)OC(C)(C)CC4=O)CC2)cc1 ZINC000009061036 536682331 /nfs/dbraw/zinc/68/23/31/536682331.db2.gz DWGPBNZFOXGGFJ-UHFFFAOYSA-N -1 3 440.496 2.872 50 10 IFCAHM COc1cc(/C=C2\SC(=S)N([N-]C(=O)c3cccc([N+](=O)[O-])c3)C2=O)ccc1O ZINC000013787254 556732085 /nfs/dbraw/zinc/73/20/85/556732085.db2.gz WWJAAMDMMHZFTK-NVNXTCNLSA-N -1 3 431.451 2.855 50 10 IFCAHM COc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccc([N+](=O)[O-])cc3)C2=O)ccc1O ZINC000033246903 556889657 /nfs/dbraw/zinc/88/96/57/556889657.db2.gz SVTAKWRIZCUNOH-DHDCSXOGSA-N -1 3 431.451 2.855 50 10 IFCAHM COc1ccc(/C=C2\SC(=S)N(CCC(=O)[N-]C3=NCCS3)C2=O)cc1OC ZINC000008686829 562962936 /nfs/dbraw/zinc/96/29/36/562962936.db2.gz XTEVMDVJWSDMHG-UVTDQMKNSA-N -1 3 437.568 2.514 50 10 IFCAHM COC(=O)CN(Cc1cc(Cl)ccc1[O-])C(=O)C1=NN(Cc2ccccc2)C(=O)CC1 ZINC000095465454 569370825 /nfs/dbraw/zinc/37/08/25/569370825.db2.gz KSVHNGISYNCNRS-UHFFFAOYSA-N -1 3 443.887 2.726 50 10 IFCAHM COC(=O)c1sc2[n-]c(CN3CCN(c4ccc(OC)cc4)CC3)nc(=O)c2c1C ZINC000008687839 132290563 /nfs/dbraw/zinc/29/05/63/132290563.db2.gz SFGMTSSSIMLCOI-UHFFFAOYSA-N -1 3 428.514 2.823 50 10 IFCAHM COc1ccc(N2CCN(C[C@@H](CC(=O)Nc3cccc(OC)c3)C(=O)[O-])CC2)cc1 ZINC000071280471 556557990 /nfs/dbraw/zinc/55/79/90/556557990.db2.gz XCQRWVIEOQQWFM-QGZVFWFLSA-N -1 3 427.501 2.555 50 10 IFCAHM COc1cc(/C=C2/SC(=S)N([N-]C(=O)c3cccnc3)C2=O)cc(OC)c1OC ZINC000019912148 556943332 /nfs/dbraw/zinc/94/33/32/556943332.db2.gz BLNNHDRFKAGFOA-OQLLNIDSSA-N -1 3 431.495 2.654 50 10 IFCAHM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=CNC2CCN(Cc3ccccc3)CC2)C1=O ZINC000020023744 556966045 /nfs/dbraw/zinc/96/60/45/556966045.db2.gz XMNGPNWSTNZINH-CAPFRKAQSA-N -1 3 448.523 2.806 50 10 IFCAHM COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc([C@@]([O-])(C(=O)OC)C(F)(F)F)c2C)c1 ZINC000003208040 569441659 /nfs/dbraw/zinc/44/16/59/569441659.db2.gz GGUKQLIEZXOXON-LJQANCHMSA-N -1 3 443.374 2.590 50 10 IFCAHM COc1cc(C(=O)NN2C(=O)/C(=C\c3ccc(OC)c(OC)c3)SC2=S)ccc1[O-] ZINC000033402988 522129058 /nfs/dbraw/zinc/12/90/58/522129058.db2.gz ZCIPECAMJJPULK-RQZCQDPDSA-N -1 3 446.506 2.964 50 10 IFCAHM Cc1cc(C(=O)[C@H](C)OC(=O)Cn2[n-]c(=O)c3ccccc3c2=O)c(C)n1-c1ccccc1 ZINC000012569513 524199938 /nfs/dbraw/zinc/19/99/38/524199938.db2.gz DBXJNBXMIJHOBU-KRWDZBQOSA-N -1 3 445.475 2.912 50 10 IFCAHM CC1=NN(c2ccc(C)cc2C)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccc(C)cc2)c1=O ZINC000000996257 555598733 /nfs/dbraw/zinc/59/87/33/555598733.db2.gz NDZRHNWGSPSTNC-PDGQHHTCSA-N -1 3 430.464 2.963 50 10 IFCAHM Cc1cccc(N2C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C(=O)[N-]C2=S)c1 ZINC000019949510 556954470 /nfs/dbraw/zinc/95/44/70/556954470.db2.gz KDIRVQGKGFKULS-RCCKNPSSSA-N -1 3 434.565 2.881 50 10 IFCAHM O=C(c1cc2ccccc2c(CN2CCN(c3ccccn3)CC2)c1[O-])N1CCOCC1 ZINC000023908943 557125600 /nfs/dbraw/zinc/12/56/00/557125600.db2.gz KFGMEIKCJWFKQS-UHFFFAOYSA-N -1 3 432.524 2.735 50 10 IFCAHM COc1cc(/C=C2\SC(=S)N([N-]C(=O)c3cccnc3)C2=O)cc(OC)c1OC ZINC000001269240 568775619 /nfs/dbraw/zinc/77/56/19/568775619.db2.gz BLNNHDRFKAGFOA-DHDCSXOGSA-N -1 3 431.495 2.654 50 10 IFCAHM CN1CCc2c(sc3c2C(=O)N[C@@H](c2cc(I)ccc2[O-])N3)C1 ZINC000002234274 569211327 /nfs/dbraw/zinc/21/13/27/569211327.db2.gz MMGBCZKOKDLEAA-CQSZACIVSA-N -1 3 441.294 2.900 50 10 IFCAHM COc1cc(C(=O)NN2C(=O)/C(=C/c3ccc(O)c(OC)c3)SC2=S)ccc1[O-] ZINC000012569841 556408478 /nfs/dbraw/zinc/40/84/78/556408478.db2.gz HBMGNBUJVFZDIY-PXNMLYILSA-N -1 3 432.479 2.661 50 10 IFCAHM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1 ZINC000100759173 556667819 /nfs/dbraw/zinc/66/78/19/556667819.db2.gz LJKPZQOANANELL-XSFVSMFZSA-N -1 3 438.528 2.712 50 10 IFCAHM COc1ccc(Br)cc1S(=O)(=O)[N-]Cc1ccc(N2CCOCC2)cc1 ZINC000089466036 568925957 /nfs/dbraw/zinc/92/59/57/568925957.db2.gz DABDMMJFIPTURW-UHFFFAOYSA-N -1 3 441.347 2.773 50 10 IFCAHM O=C1[N-]C(=O)C(=Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccccc3)CC2)C(=O)N1 ZINC000008974239 132299270 /nfs/dbraw/zinc/29/92/70/132299270.db2.gz BUGKEQDCVKGBFK-UHFFFAOYSA-N -1 3 435.440 2.507 50 10 IFCAHM CCOc1c(I)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OC ZINC000001115653 555634242 /nfs/dbraw/zinc/63/42/42/555634242.db2.gz UBUJFPJRTOLTSH-GHXNOFRVSA-N -1 3 446.266 2.805 50 10 IFCAHM COC(=O)c1cc2ccccc2c(CN2CCN(S(=O)(=O)c3cccs3)CC2)c1[O-] ZINC000016835901 569162568 /nfs/dbraw/zinc/16/25/68/569162568.db2.gz HJBZJVVQKOAFMS-UHFFFAOYSA-N -1 3 446.550 2.900 50 10 IFCAHM N=C1/C(=C/c2ccc([O-])cc2)C(=O)N=C2SN=C(S(=O)(=O)Cc3ccccc3)N21 ZINC000020207485 569355872 /nfs/dbraw/zinc/35/58/72/569355872.db2.gz XTKXEINBGIZBFR-YERBQUFUSA-N -1 3 426.479 2.584 50 10 IFCAHM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1ccc(N2CCN(C)C([N+](=O)[O-])C2)cc1 ZINC000019333433 556737891 /nfs/dbraw/zinc/73/78/91/556737891.db2.gz WBENBUAPLJTUQS-OCBOALCKSA-N -1 3 449.467 2.546 50 10 IFCAHM O=S(=O)(c1ccc(F)cc1)N1CCN(Cc2cc(Br)ccc2[O-])CC1 ZINC000019890029 556938888 /nfs/dbraw/zinc/93/88/88/556938888.db2.gz FBIOVKFPPYJRIC-UHFFFAOYSA-N -1 3 429.311 2.800 50 10 IFCAHM CCN(CC)c1ccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]23)c([O-])c1 ZINC000103008521 557415373 /nfs/dbraw/zinc/41/53/73/557415373.db2.gz RURLWTDKIHDVIJ-VKDGWMQASA-N -1 3 437.496 2.532 50 10 IFCAHM COC(=O)Cc1c(C)c2ccc([O-])c(CNCc3ccc(OC)c(OC)c3)c2oc1=O ZINC000008737864 562963838 /nfs/dbraw/zinc/96/38/38/562963838.db2.gz OKPYZJJIHXEAHC-UHFFFAOYSA-N -1 3 427.453 2.830 50 10 IFCAHM CCN(CC)c1ccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)c([O-])c1 ZINC000247969593 568918737 /nfs/dbraw/zinc/91/87/37/568918737.db2.gz RURLWTDKIHDVIJ-FDGPYGQJSA-N -1 3 437.496 2.532 50 10 IFCAHM CCOC(=O)c1c2c(sc1NC(=O)C[C@@H](NCc1cccnc1)C(=O)[O-])CCCC2 ZINC000010186433 569578380 /nfs/dbraw/zinc/57/83/80/569578380.db2.gz MSLVRMSGZQSITE-OAHLLOKOSA-N -1 3 431.514 2.770 50 10 IFCAHM O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)[N-]C1=NCCS1 ZINC000001218468 555684852 /nfs/dbraw/zinc/68/48/52/555684852.db2.gz KMWQZOFHEBZFLE-XFFZJAGNSA-N -1 3 442.385 2.869 50 10 IFCAHM COc1ccc(C2=NN(c3nc4ccccc4[n-]3)C(=O)C2=CNCCc2c[nH]cn2)cc1 ZINC000009972296 556319752 /nfs/dbraw/zinc/31/97/52/556319752.db2.gz ZIQTXIHWTUXICC-AQTBWJFISA-N -1 3 427.468 2.762 50 10 IFCAHM COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCc1ccc2c(c1)OCO2 ZINC000013165692 556498300 /nfs/dbraw/zinc/49/83/00/556498300.db2.gz DESIZQASFQPJOH-BKUYFWCQSA-N -1 3 425.416 2.884 50 10 IFCAHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1I ZINC000016226933 556593161 /nfs/dbraw/zinc/59/31/61/556593161.db2.gz SITBCQGGKWLIDT-UHFFFAOYSA-N -1 3 433.223 2.829 50 10 IFCAHM Cc1cc(N2CCCCS2(=O)=O)cc(C)c1S(=O)(=O)[N-]c1ccc2c(c1)OCO2 ZINC000011906630 556671655 /nfs/dbraw/zinc/67/16/55/556671655.db2.gz FCKQORQEOZCTLV-UHFFFAOYSA-N -1 3 438.527 2.763 50 10 IFCAHM CCc1ccc(N2C(=O)[N-]C(=O)C(=CNC3CCN(Cc4ccccc4)CC3)C2=O)cc1 ZINC000019950552 556954405 /nfs/dbraw/zinc/95/44/05/556954405.db2.gz QDZVWVFRYPATKB-JWGURIENSA-N -1 3 432.524 2.970 50 10 IFCAHM Cc1ccccc1N1C(=O)C(=CNC2CCN(Cc3ccccc3)CC2)C(=O)[N-]C1=S ZINC000019996752 556957200 /nfs/dbraw/zinc/95/72/00/556957200.db2.gz HCGCEXDCZPJIKQ-HMMYKYKNSA-N -1 3 434.565 2.881 50 10 IFCAHM CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)N2CCN(C)CC2)cc1 ZINC000023080623 556997930 /nfs/dbraw/zinc/99/79/30/556997930.db2.gz FUUGJOYMVLXLOE-QGZVFWFLSA-N -1 3 443.038 2.735 50 10 IFCAHM Cn1c(=O)cc(Oc2ccccc2NCc2cc(Br)ccc2[O-])n(C)c1=O ZINC000002300318 562926849 /nfs/dbraw/zinc/92/68/49/562926849.db2.gz LHXMGZFZRIRMQH-UHFFFAOYSA-N -1 3 432.274 2.957 50 10 IFCAHM O=C([N-]N1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000001831906 568916004 /nfs/dbraw/zinc/91/60/04/568916004.db2.gz GSUMIPUTMQURSK-NVNXTCNLSA-N -1 3 429.435 2.870 50 10 IFCAHM CCn1cc([C@@H]2CC(c3ccccc3[O-])=NN2c2ccc(S(N)(=O)=O)cc2)c(C)n1 ZINC000095101253 569358143 /nfs/dbraw/zinc/35/81/43/569358143.db2.gz GNORNHDHQBMRCL-FQEVSTJZSA-N -1 3 425.514 2.920 50 10 IFCAHM COc1ccc(N2CCN(c3nc(CSc4nnc(C)s4)cc(=O)[n-]3)CC2)cc1 ZINC000008758005 536701524 /nfs/dbraw/zinc/70/15/24/536701524.db2.gz TWAHECCVMATINM-UHFFFAOYSA-N -1 3 430.559 2.557 50 10 IFCAHM COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)cc(OC)c1OC ZINC000013750572 556299063 /nfs/dbraw/zinc/29/90/63/556299063.db2.gz NIMCHXUFIQUWND-YBEGLDIGSA-N -1 3 446.506 2.964 50 10 IFCAHM CCOc1cc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc(Cl)c1[O-] ZINC000019925498 556944542 /nfs/dbraw/zinc/94/45/42/556944542.db2.gz SMUVPAUUXIKYEE-NVNXTCNLSA-N -1 3 435.889 2.898 50 10 IFCAHM CC1=NN(c2ccc(C)cc2C)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccc(C)cc2)c1=O ZINC000103807333 557441679 /nfs/dbraw/zinc/44/16/79/557441679.db2.gz NDZRHNWGSPSTNC-LDADJPATSA-N -1 3 430.464 2.963 50 10 IFCAHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(I)c1OC ZINC000009425685 569533251 /nfs/dbraw/zinc/53/32/51/569533251.db2.gz VLQAHKJQUPNEBP-GHXNOFRVSA-N -1 3 446.266 2.805 50 10 IFCAHM CCOC(=O)c1c2c(sc1NC(=O)C[C@H](NCc1cccnc1)C(=O)[O-])CCCC2 ZINC000010186432 569578342 /nfs/dbraw/zinc/57/83/42/569578342.db2.gz MSLVRMSGZQSITE-HNNXBMFYSA-N -1 3 431.514 2.770 50 10 IFCAHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2ccc(Cl)s2)N2CCOCC2)cc1 ZINC000020604089 522247642 /nfs/dbraw/zinc/24/76/42/522247642.db2.gz GTFJPRLJJDZQMB-INIZCTEOSA-N -1 3 429.995 2.819 50 10 IFCAHM C[C@H]([N-]S(=O)(=O)c1ccccc1C(F)(F)F)C(=O)NCc1ccc(N(C)C)cc1 ZINC000018215522 525511613 /nfs/dbraw/zinc/51/16/13/525511613.db2.gz ZIJBJQYYOCSNQN-ZDUSSCGKSA-N -1 3 429.464 2.755 50 10 IFCAHM COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCCSCc1[nH]cnc1C ZINC000009060005 556243583 /nfs/dbraw/zinc/24/35/83/556243583.db2.gz LIIXTLWPKXXRTL-ZHZULCJRSA-N -1 3 445.520 2.920 50 10 IFCAHM Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(Br)ccc3[O-])CC2)cc1 ZINC000019808949 556918529 /nfs/dbraw/zinc/91/85/29/556918529.db2.gz PYWGZLXKQWKHQP-UHFFFAOYSA-N -1 3 425.348 2.970 50 10 IFCAHM CC1=NN(c2ccc(C)cc2C)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(C)c2)c1=O ZINC000016349874 568877519 /nfs/dbraw/zinc/87/75/19/568877519.db2.gz RVLAAWXBUNQOMC-LDADJPATSA-N -1 3 430.464 2.963 50 10 IFCAHM COc1cc(C(=O)NN2C(=O)/C(=C\c3ccc(O)c(OC)c3)SC2=S)ccc1[O-] ZINC000001776018 568906497 /nfs/dbraw/zinc/90/64/97/568906497.db2.gz HBMGNBUJVFZDIY-LZYBPNLTSA-N -1 3 432.479 2.661 50 10 IFCAHM CCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)c2ccccc21 ZINC000002688368 555799041 /nfs/dbraw/zinc/79/90/41/555799041.db2.gz GCHDUTBVIFYTPO-NXVVXOECSA-N -1 3 425.491 2.675 50 10 IFCAHM O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)[N-]C1=NCCS1 ZINC000002929987 555864223 /nfs/dbraw/zinc/86/42/23/555864223.db2.gz YERZASVJLRAERW-ZROIWOOFSA-N -1 3 435.552 2.616 50 10 IFCAHM COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(Cn2cncn2)cc1 ZINC000009290927 556273922 /nfs/dbraw/zinc/27/39/22/556273922.db2.gz YCXZFVXUWNNROZ-JWGURIENSA-N -1 3 430.468 2.978 50 10 IFCAHM COc1cc(/C=C2/SC(=S)N([N-]C(=O)c3ccncc3)C2=O)cc(OC)c1OC ZINC000019800176 556917514 /nfs/dbraw/zinc/91/75/14/556917514.db2.gz XKCGZYBUBUZIGO-XNTDXEJSSA-N -1 3 431.495 2.654 50 10 IFCAHM O=C1CN(Cc2cc(Cl)ccc2[O-])C(=O)N1CCS(=O)(=O)c1ccc(Cl)cc1 ZINC000170613924 569146130 /nfs/dbraw/zinc/14/61/30/569146130.db2.gz NSAWFNBPHMKBKU-UHFFFAOYSA-N -1 3 443.308 2.937 50 10 IFCAHM CN1CCc2c(sc3c2C(=O)N[C@H](c2cc(I)ccc2[O-])N3)C1 ZINC000002234276 569211276 /nfs/dbraw/zinc/21/12/76/569211276.db2.gz MMGBCZKOKDLEAA-AWEZNQCLSA-N -1 3 441.294 2.900 50 10 IFCAHM CCn1cc([C@H]2CC(c3ccccc3[O-])=NN2c2ccc(S(N)(=O)=O)cc2)c(C)n1 ZINC000095101254 569358213 /nfs/dbraw/zinc/35/82/13/569358213.db2.gz GNORNHDHQBMRCL-HXUWFJFHSA-N -1 3 425.514 2.920 50 10 IFCAHM CCN(CC)c1ccc([C@@H]2[NH2+][C@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]23)c([O-])c1 ZINC000008892459 569483477 /nfs/dbraw/zinc/48/34/77/569483477.db2.gz RURLWTDKIHDVIJ-XUJKJYMVSA-N -1 3 437.496 2.532 50 10 IFCAHM