smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CC(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](CC3=[NH+]CCc4ccccc43)C2)cc1 ZINC000049590510 291370875 /nfs/dbraw/zinc/37/08/75/291370875.db2.gz JSOLSLJESAYGKW-SFTDATJTSA-N 0 2 434.536 3.613 40 0 biogenic,in-vitro IHABLN Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000020492469 525615096 /nfs/dbraw/zinc/61/50/96/525615096.db2.gz SFCNFXBMOUIMGP-UHFFFAOYSA-N 0 2 446.532 3.912 40 0 IHABLN COc1ccc(Cl)cc1C(=O)N1CC[NH+]([C@H](CCC(=O)[O-])c2ccc(F)cc2)CC1 ZINC000408604774 555975104 /nfs/dbraw/zinc/97/51/04/555975104.db2.gz FBPUWGZTKPQXEG-LJQANCHMSA-N 0 2 434.895 3.852 40 0 IHABLN CCCc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000101983892 557128043 /nfs/dbraw/zinc/12/80/43/557128043.db2.gz WYCPQTVYHBBOBD-QGZVFWFLSA-N 0 2 444.491 3.757 40 0 IHABLN Cc1nc2cc([C@@H]3CCCN(C(=O)c4ccc(OC5CSC5)cc4)C3)[nH]n2c(=O)c1C ZINC000100137679 557242122 /nfs/dbraw/zinc/24/21/22/557242122.db2.gz YATNVCTYVMOLDA-QGZVFWFLSA-N 0 2 438.553 3.566 40 0 IHABLN CCc1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000224238819 557579651 /nfs/dbraw/zinc/57/96/51/557579651.db2.gz DOUDCPRGHAYAJU-UHFFFAOYSA-N 0 2 430.551 3.920 40 0 IHABLN CC(=O)N1CCc2cc(S(=O)(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)ccc21 ZINC000225872048 557787536 /nfs/dbraw/zinc/78/75/36/557787536.db2.gz MCYKKPKBXLCIAZ-UHFFFAOYSA-N 0 2 434.930 3.568 40 0 IHABLN Cc1ccc(C)c(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCC(=O)[O-])n2)c1 ZINC000328993728 568808671 /nfs/dbraw/zinc/80/86/71/568808671.db2.gz JAKCLWIKLPWTHX-UHFFFAOYSA-N 0 2 432.402 3.743 40 0 IHABLN Cc1cc(O)c(CC(Cc2c(O)cc(C)oc2=O)c2cccc(Br)c2)c(=O)o1 ZINC000016756434 556639238 /nfs/dbraw/zinc/63/92/38/556639238.db2.gz TVVBYEKNHLYPDN-UHFFFAOYSA-N 0 2 447.281 3.953 40 0 IHABLN O=C(O[C@H]1C(=O)N(c2ccccc2Cl)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409277659 557041791 /nfs/dbraw/zinc/04/17/91/557041791.db2.gz BNSJBFOILIRLPK-BGYRXZFFSA-N 0 2 449.846 3.664 40 0 IHABLN COc1ccc(C)cc1NS(=O)(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000409334408 557066961 /nfs/dbraw/zinc/06/69/61/557066961.db2.gz XMSCKIIRYOMMCP-UHFFFAOYSA-N 0 2 438.552 3.667 40 0 IHABLN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@H]1CC(=O)N(c2cccc(Cl)c2C)C1=O ZINC000100069178 557239664 /nfs/dbraw/zinc/23/96/64/557239664.db2.gz COIHNEYDOVLHLC-CYBMUJFWSA-N 0 2 435.871 3.772 40 0 IHABLN Cn1c2ccccc2c(O)c(C(c2ccccc2)c2c(O)c3ccccc3n(C)c2=O)c1=O ZINC000102971739 557311194 /nfs/dbraw/zinc/31/11/94/557311194.db2.gz NQWMMPBLNCXRNP-UHFFFAOYSA-N 0 2 438.483 3.982 40 0 IHABLN CCOc1ccc(C(=O)N2c3ccc(S(=O)(=O)Nc4nccs4)cc3C[C@@H]2C)cc1 ZINC000223378454 557465129 /nfs/dbraw/zinc/46/51/29/557465129.db2.gz SENPFVQNQFQAIU-AWEZNQCLSA-N 0 2 443.550 3.934 40 0 IHABLN CCOC(=O)c1c(NS(=O)(=O)c2cc(C(=O)OC)ccc2C)sc2c1CCCC2 ZINC000223869587 557523327 /nfs/dbraw/zinc/52/33/27/557523327.db2.gz CQUNULBLEDCNTI-UHFFFAOYSA-N 0 2 437.539 3.699 40 0 IHABLN CSc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(C)cc3)s2)cc1NC(C)=O ZINC000225600910 557749718 /nfs/dbraw/zinc/74/97/18/557749718.db2.gz NOMXUDFNNQXJST-UHFFFAOYSA-N 0 2 434.568 3.995 40 0 IHABLN Cc1c(Cl)c(O)c(C/C=C(\CO)[C@H](O)C[C@]2(C)[C@H](C)CCC(=O)[C@@H]2C)c(O)c1C=O ZINC000514287893 560035922 /nfs/dbraw/zinc/03/59/22/560035922.db2.gz HDMBFAOOJCPAHR-VPFGKCKRSA-N 0 2 438.948 3.726 40 0 biogenic,in-vitro IHABLN O=C([O-])c1cc(Cl)ccc1OCC(=O)N(CCCn1cc[nH+]c1)Cc1ccc(F)cc1 ZINC000257310064 568715444 /nfs/dbraw/zinc/71/54/44/568715444.db2.gz UDNJFTTVXDCXEI-UHFFFAOYSA-N 0 2 445.878 3.872 40 0 IHABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)C2(c3ccc(Cl)cc3)CCCC2)C1 ZINC000257317540 568718874 /nfs/dbraw/zinc/71/88/74/568718874.db2.gz VKECXJWNYWFSFR-OAHLLOKOSA-N 0 2 435.977 3.685 40 0 IHABLN O=C1N[C@@H](c2ccc(Br)cc2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000009030195 569293004 /nfs/dbraw/zinc/29/30/04/569293004.db2.gz CELBTHLFXVNITK-SLEUVZQESA-N 0 2 449.248 3.615 40 0 IHABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(NC(=O)OC)cc2)sc2c1CCCC2 ZINC000003127929 569440593 /nfs/dbraw/zinc/44/05/93/569440593.db2.gz CBUBFXNBDMVMOP-UHFFFAOYSA-N 0 2 438.527 3.783 40 0 IHABLN Cc1nn(C[C@H](C)C(=O)N2CCC(c3cc4nc(C)c(C)c(=O)n4[nH]3)CC2)c(C)c1Cl ZINC000012134095 526285148 /nfs/dbraw/zinc/28/51/48/526285148.db2.gz JFFQYXDHUFXWJE-LBPRGKRZSA-N 0 2 444.967 3.561 40 0 IHABLN Cc1noc(C)c1Cc1ccc(C(=O)N2CCC(c3cc4nc(C)cc(=O)n4[nH]3)CC2)o1 ZINC000100137511 557242173 /nfs/dbraw/zinc/24/21/73/557242173.db2.gz WOOKFXHPSLSZEZ-UHFFFAOYSA-N 0 2 435.484 3.552 40 0 IHABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)sc2c1CCCC2 ZINC000223869850 557523287 /nfs/dbraw/zinc/52/32/87/557523287.db2.gz XMOSXIHCLNFHRC-UHFFFAOYSA-N 0 2 448.566 3.513 40 0 IHABLN COc1ccccc1OC[C@@H](C)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000223999355 557541955 /nfs/dbraw/zinc/54/19/55/557541955.db2.gz UMDOPTOQAONSKJ-OAHLLOKOSA-N 0 2 446.550 3.755 40 0 IHABLN CC(=O)N1CCCc2cc(S(=O)(=O)Nc3nnc(-c4ccc(C)cc4)s3)ccc21 ZINC000225257756 557705889 /nfs/dbraw/zinc/70/58/89/557705889.db2.gz KPNBLWPCVDGFTB-UHFFFAOYSA-N 0 2 428.539 3.613 40 0 IHABLN Cc1ccc(C(=O)[O-])c(OCC(=O)N(CCCn2cc[nH+]c2)Cc2ccc(F)cc2)c1 ZINC000257201149 568665509 /nfs/dbraw/zinc/66/55/09/568665509.db2.gz AGMVDYSCKCJIKY-UHFFFAOYSA-N 0 2 425.460 3.527 40 0 IHABLN CCc1nnc(Nc2cc([C@H]3CCCN3C(=O)/C=C/c3csc(C)n3)nc(C)n2)s1 ZINC000585290457 569584919 /nfs/dbraw/zinc/58/49/19/569584919.db2.gz BOZMYWIVMJTWAC-KXPUMZMLSA-N 0 2 441.586 4.084 40 0 IHABLN C[C@@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1C(=O)OC(C)(C)C ZINC000035636617 525062798 /nfs/dbraw/zinc/06/27/98/525062798.db2.gz UJHJOJIPEYCXDP-CYBMUJFWSA-N 0 2 445.491 3.619 40 0 in-vitro IHABLN CC(=O)N[C@H](Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c[nH+]1)C(=O)[O-] ZINC000098091994 556406915 /nfs/dbraw/zinc/40/69/15/556406915.db2.gz MFOVFDBMJIPSLM-RUZDIDTESA-N 0 2 439.515 3.855 40 0 IHABLN Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccccc2-n2cc[nH+]c2)cc1 ZINC000044899816 556676608 /nfs/dbraw/zinc/67/66/08/556676608.db2.gz QXENZKVZUTUCHD-UHFFFAOYSA-N 0 2 446.532 3.912 40 0 IHABLN COc1ccc(SCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000020043485 556972469 /nfs/dbraw/zinc/97/24/69/556972469.db2.gz NWOARLCDOAETQU-UHFFFAOYSA-N 0 2 435.552 3.683 40 0 IHABLN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@H]1CC(=O)N(c2ccc(C(C)C)cc2)C1=O ZINC000100069060 557239656 /nfs/dbraw/zinc/23/96/56/557239656.db2.gz VHQPFTGGFRZGKL-QGZVFWFLSA-N 0 2 429.480 3.933 40 0 IHABLN CCOC(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000026916126 557251332 /nfs/dbraw/zinc/25/13/32/557251332.db2.gz LGXDJZJDSCEQQJ-UHFFFAOYSA-N 0 2 430.507 3.978 40 0 IHABLN Cc1nc2n(n1)C(=O)C([C@@H](c1ccc(Br)cc1)N1C[C@@H](C)O[C@H](C)C1)S2 ZINC000023157042 557313061 /nfs/dbraw/zinc/31/30/61/557313061.db2.gz KBVFGQXDEVQCEJ-UEKVPHQBSA-N 0 2 437.363 3.766 40 0 IHABLN COC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(C(=O)OC(C)C)ccc2OC)c1 ZINC000223844092 557519807 /nfs/dbraw/zinc/51/98/07/557519807.db2.gz SCRJUSAPMODEGT-UHFFFAOYSA-N 0 2 441.889 3.501 40 0 IHABLN CC(=O)N1CCCc2cc(S(=O)(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)ccc21 ZINC000223014802 568626626 /nfs/dbraw/zinc/62/66/26/568626626.db2.gz NKKDYKLCOCUYNI-UHFFFAOYSA-N 0 2 448.957 3.958 40 0 IHABLN COC(=O)c1c(NS(=O)(=O)c2ccc(OC)c(Br)c2)sc2c1CCC2 ZINC000327055220 568812102 /nfs/dbraw/zinc/81/21/02/568812102.db2.gz YROXHKRALXSJJS-UHFFFAOYSA-N 0 2 446.344 3.595 40 0 IHABLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3I)C2=O)cc1 ZINC000033666024 569245561 /nfs/dbraw/zinc/24/55/61/569245561.db2.gz ANWBPHGIUOKAEZ-GXDHUFHOSA-N 0 2 448.216 3.807 40 0 IHABLN CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000038772303 556619203 /nfs/dbraw/zinc/61/92/03/556619203.db2.gz DSHVAPNHCFGNRH-GOSISDBHSA-N 0 2 447.538 3.749 40 0 IHABLN O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc([N-]S(=O)(=O)c2cccs2)cc1 ZINC000020038438 556970879 /nfs/dbraw/zinc/97/08/79/556970879.db2.gz GLZOIAXBDWFWRN-UHFFFAOYSA-N 0 2 438.534 3.665 40 0 IHABLN COc1cc(C(=O)NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)cc(OC)c1OC ZINC000010127989 557207282 /nfs/dbraw/zinc/20/72/82/557207282.db2.gz YTVUFGSBZBFGMM-UHFFFAOYSA-N 0 2 431.297 3.852 40 0 IHABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccccc3)s2)cc1Br ZINC000224145851 557566501 /nfs/dbraw/zinc/56/65/01/557566501.db2.gz NCGDSXREXUGWME-UHFFFAOYSA-N 0 2 426.317 3.777 40 0 IHABLN O=C([O-])CNc1nc(Nc2ccc(OC(F)(F)F)c(Cl)c2)cc(-c2ccccc2)[nH+]1 ZINC000328983735 568808412 /nfs/dbraw/zinc/80/84/12/568808412.db2.gz HJMLLAGBTARMBF-UHFFFAOYSA-N 0 2 438.793 3.780 40 0 IHABLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3Cl)C2=O)ccc1OCC#N ZINC000009972866 569220280 /nfs/dbraw/zinc/22/02/80/569220280.db2.gz PGRYOFAYXGEYLT-MDWZMJQESA-N 0 2 446.246 3.571 40 0 IHABLN COc1ccc2c(c1)CC[NH+]=C2C[C@H]1CN(C(=O)c2ccc(F)cc2)CC[C@H]1CC(=O)[O-] ZINC000049590454 291371882 /nfs/dbraw/zinc/37/18/82/291371882.db2.gz JXZHJOUFVNDHSE-HKUYNNGSSA-N 0 2 438.499 3.823 40 0 biogenic,in-vitro IHABLN COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)CCC(=O)[O-])C=C3C)[nH+]c2c1 ZINC000072321013 291371399 /nfs/dbraw/zinc/37/13/99/291371399.db2.gz DLLVCPSEEBMSFV-LNLFQRSKSA-N 0 2 427.545 3.950 40 0 biogenic,in-vitro IHABLN COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)oc21 ZINC000408700041 556103256 /nfs/dbraw/zinc/10/32/56/556103256.db2.gz AECNFIIZGGUDOW-UHFFFAOYSA-N 0 2 429.479 3.951 40 0 IHABLN COc1ccc(I)cc1S(=O)(=O)Nc1cnc2ccccc2c1 ZINC000072414249 556972111 /nfs/dbraw/zinc/97/21/11/556972111.db2.gz BGJMEENWENDBMB-UHFFFAOYSA-N 0 2 440.262 3.649 40 0 IHABLN CCCc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000101983888 557127873 /nfs/dbraw/zinc/12/78/73/557127873.db2.gz WYCPQTVYHBBOBD-KRWDZBQOSA-N 0 2 444.491 3.757 40 0 IHABLN CCCc1[nH]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000101983884 557127893 /nfs/dbraw/zinc/12/78/93/557127893.db2.gz JSUJFBBSXGYTSR-MRXNPFEDSA-N 0 2 430.464 3.714 40 0 IHABLN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000100069132 557239676 /nfs/dbraw/zinc/23/96/76/557239676.db2.gz NPASDIWZDDTYOY-AWEZNQCLSA-N 0 2 435.871 3.772 40 0 IHABLN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(C(C)C)cc2)C1=O ZINC000100069057 557239702 /nfs/dbraw/zinc/23/97/02/557239702.db2.gz VHQPFTGGFRZGKL-KRWDZBQOSA-N 0 2 429.480 3.933 40 0 IHABLN COC(=O)c1c2c(sc1NS(=O)(=O)c1ccc3c(c1)CCCN3C(C)=O)CCCC2 ZINC000223869942 557523273 /nfs/dbraw/zinc/52/32/73/557523273.db2.gz OBRSEGPATLHCJO-UHFFFAOYSA-N 0 2 448.566 3.513 40 0 IHABLN O=C([O-])c1cc(Cl)ccc1OCC(=O)N(CCCn1cc[nH+]c1)Cc1ccccc1F ZINC000257247079 568687049 /nfs/dbraw/zinc/68/70/49/568687049.db2.gz IXIFMWVHOINZIM-UHFFFAOYSA-N 0 2 445.878 3.872 40 0 IHABLN Cc1ccc(C(=O)[O-])c(OCC(=O)N(CCCn2cc[nH+]c2)Cc2cccc(F)c2)c1 ZINC000257317027 568718637 /nfs/dbraw/zinc/71/86/37/568718637.db2.gz VIBNJHCIBUMZTA-UHFFFAOYSA-N 0 2 425.460 3.527 40 0 IHABLN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(O)c(Br)c2)C1=O ZINC000032116398 568866252 /nfs/dbraw/zinc/86/62/52/568866252.db2.gz AIMUVBSGLPMCIH-KEXZDQNZSA-N 0 2 434.695 3.796 40 0 IHABLN CCOc1ccc(NC(=O)CSc2nnc(Cc3ccccc3Cl)c(=O)[nH]2)cc1 ZINC000016777172 569161802 /nfs/dbraw/zinc/16/18/02/569161802.db2.gz ROKBVUCPLSYAKU-UHFFFAOYSA-N 0 2 430.917 3.951 40 0 IHABLN Cc1cc(S(=O)(=O)Nc2ccccn2)c(C)c(S(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000000832294 555566360 /nfs/dbraw/zinc/56/63/60/555566360.db2.gz HTVBWTQOPOBZKH-UHFFFAOYSA-N 0 2 436.942 3.985 40 0 IHABLN CCOc1ccccc1NC(=O)C(O)=C(c1ccccc1)S(=O)(=O)Cc1ccccc1 ZINC000001637152 555707373 /nfs/dbraw/zinc/70/73/73/555707373.db2.gz YZGOBQCGKBQYCL-HSZRJFAPSA-N 0 2 437.517 3.949 40 0 IHABLN CCOC(=O)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000004732594 556008487 /nfs/dbraw/zinc/00/84/87/556008487.db2.gz BFAMSSKWDUBVHC-UHFFFAOYSA-N 0 2 430.507 3.978 40 0 IHABLN CCOC(=O)c1ccccc1NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010009687 556321317 /nfs/dbraw/zinc/32/13/17/556321317.db2.gz BQNLSTFZKJXDBG-UHFFFAOYSA-N 0 2 430.507 3.978 40 0 IHABLN COc1ccc(C(c2c(O)c3ccccc3[nH]c2=O)c2c(O)c3ccccc3[nH]c2=O)cc1 ZINC000101319140 557123245 /nfs/dbraw/zinc/12/32/45/557123245.db2.gz QPCXQDCMERXAHH-UHFFFAOYSA-N 0 2 440.455 3.970 40 0 IHABLN COc1cccc(CCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000218800973 557217039 /nfs/dbraw/zinc/21/70/39/557217039.db2.gz BYKUIONZEXQGJV-UHFFFAOYSA-N 0 2 430.551 3.920 40 0 IHABLN COC(=O)c1c(NS(=O)(=O)c2ccc(Br)cc2)sc2c1CCCC2 ZINC000059456075 557821124 /nfs/dbraw/zinc/82/11/24/557821124.db2.gz SICYDDLSLZRYIQ-UHFFFAOYSA-N 0 2 430.345 3.977 40 0 IHABLN Cc1cc(NS(=O)(=O)c2ccc(NC(=O)COc3cccc(C)c3C)cc2)nc(C)n1 ZINC000000943985 568641895 /nfs/dbraw/zinc/64/18/95/568641895.db2.gz XSHMSUNMVXPBNO-UHFFFAOYSA-N 0 2 440.525 3.529 40 0 IHABLN CC(=O)Oc1ccccc1C=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000033792269 569246963 /nfs/dbraw/zinc/24/69/63/569246963.db2.gz ONIUALIHAVZNBS-GDNBJRDFSA-N 0 2 429.226 3.881 40 0 IHABLN CCSc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)s1 ZINC000021281807 521796535 /nfs/dbraw/zinc/79/65/35/521796535.db2.gz VAZFPOGMFNOBFD-UHFFFAOYSA-N 0 2 426.570 3.765 40 0 IHABLN O=C(NCc1ccccc1-n1cc[nH+]c1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000038753537 556616359 /nfs/dbraw/zinc/61/63/59/556616359.db2.gz LAGJFLJJRCIXPD-UHFFFAOYSA-N 0 2 432.505 3.603 40 0 IHABLN CCc1nnc([N-]c2cncc([C@@H]3CCC[N@@H+]3Cc3c(OC)cccc3OC)n2)s1 ZINC000072376345 556954416 /nfs/dbraw/zinc/95/44/16/556954416.db2.gz YYDVQIRIDPPJDD-INIZCTEOSA-N 0 2 426.546 3.988 40 0 IHABLN CCc1nnc([N-]c2cncc([C@@H]3CCC[N@H+]3Cc3c(OC)cccc3OC)n2)s1 ZINC000072376345 556954417 /nfs/dbraw/zinc/95/44/17/556954417.db2.gz YYDVQIRIDPPJDD-INIZCTEOSA-N 0 2 426.546 3.988 40 0 IHABLN COc1cccc(N2C(=O)C[C@@H](c3c(C)[nH]n(-c4nc5ccccc5s4)c3=O)C2=O)c1 ZINC000100068877 557239161 /nfs/dbraw/zinc/23/91/61/557239161.db2.gz BQZMYPZJBIZVKS-HNNXBMFYSA-N 0 2 434.477 3.552 40 0 IHABLN CC(C)[C@H](NC(=O)Cc1ccccc1F)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1 ZINC000100730021 557272258 /nfs/dbraw/zinc/27/22/58/557272258.db2.gz CRLONRJVOLIYEZ-QHCPKHFHSA-N 0 2 426.492 3.524 40 0 IHABLN COc1ccc(-n2nc3[nH]c(COc4ccc(Cl)cc4Cl)cc(O)c-3c2=O)cc1 ZINC000017097799 557480002 /nfs/dbraw/zinc/48/00/02/557480002.db2.gz NUHYWUBXCGJEQL-UHFFFAOYSA-N 0 2 432.263 3.902 40 0 IHABLN COc1ccc(Br)cc1S(=O)(=O)Nc1nnc(SCC(C)C)s1 ZINC000224819494 557655469 /nfs/dbraw/zinc/65/54/69/557655469.db2.gz OSMDTETVWRQZCJ-UHFFFAOYSA-N 0 2 438.394 3.858 40 0 IHABLN CC(C(=O)N1CCC[C@H](c2[nH]ncc2S(C)(=O)=O)C1)(c1ccccc1)c1ccccc1 ZINC000257301676 568711766 /nfs/dbraw/zinc/71/17/66/568711766.db2.gz RZJKAAQXPAQKLT-SFHVURJKSA-N 0 2 437.565 3.525 40 0 IHABLN O=C1N[C@@H](c2ccc(C(F)(F)F)cc2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000011859148 556367943 /nfs/dbraw/zinc/36/79/43/556367943.db2.gz UIUBIZQIHWQRLB-XUJVJEKNSA-N 0 2 438.349 3.871 40 0 IHABLN COc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1OC ZINC000014906519 556457974 /nfs/dbraw/zinc/45/79/74/556457974.db2.gz GPXUBRUSVWZMDP-UHFFFAOYSA-N 0 2 447.538 3.532 40 0 IHABLN C[C@@H](NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccc2c(c1)OCCO2 ZINC000018838644 556690858 /nfs/dbraw/zinc/69/08/58/556690858.db2.gz WMEWXMAHHUZOBE-CQSZACIVSA-N 0 2 444.534 3.811 40 0 IHABLN COc1ccc(OC[C@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000218801255 557217109 /nfs/dbraw/zinc/21/71/09/557217109.db2.gz GCNAKPPCBDGXDL-HNNXBMFYSA-N 0 2 446.550 3.755 40 0 IHABLN CC(C)[C@H](NC(=O)C1(c2ccccc2)CC1)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1 ZINC000100730028 557272164 /nfs/dbraw/zinc/27/21/64/557272164.db2.gz LTZIWCHQDMJCRH-QHCPKHFHSA-N 0 2 434.540 3.874 40 0 IHABLN CCn1c(=O)oc2cc(S(=O)(=O)Nc3cc(-c4ccccc4C)n[nH]3)c(Cl)cc21 ZINC000223367734 557463513 /nfs/dbraw/zinc/46/35/13/557463513.db2.gz ZTKDKYNGHGYAKM-UHFFFAOYSA-N 0 2 432.889 3.767 40 0 IHABLN CCC(=O)N1CCc2cc(S(=O)(=O)Nc3sc4c(c3C(=O)OC)CCCC4)ccc21 ZINC000223681360 557501654 /nfs/dbraw/zinc/50/16/54/557501654.db2.gz OICJZZVNTDGUDB-UHFFFAOYSA-N 0 2 448.566 3.513 40 0 IHABLN Cc1ccc(C)c(OCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000224015109 557544575 /nfs/dbraw/zinc/54/45/75/557544575.db2.gz DQMJLDGFDDGPJQ-UHFFFAOYSA-N 0 2 430.551 3.975 40 0 IHABLN Cc1ccc(C(=O)[O-])c(OCC(=O)N(CCCn2cc[nH+]c2)Cc2ccccc2F)c1 ZINC000257287570 568705541 /nfs/dbraw/zinc/70/55/41/568705541.db2.gz PQMUVETVBGIZNO-UHFFFAOYSA-N 0 2 425.460 3.527 40 0 IHABLN CC(C(=O)N1CCC[C@@H](c2[nH]ncc2S(C)(=O)=O)C1)(c1ccccc1)c1ccccc1 ZINC000257301675 568711837 /nfs/dbraw/zinc/71/18/37/568711837.db2.gz RZJKAAQXPAQKLT-GOSISDBHSA-N 0 2 437.565 3.525 40 0 IHABLN CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000020452301 569584857 /nfs/dbraw/zinc/58/48/57/569584857.db2.gz DPJRXCUEPWEXFW-AWEZNQCLSA-N 0 2 431.539 3.912 40 0 IHABLN COc1cc2c(cc1OC)C(C[C@H]1CN(C(=O)C3CCCC3)CC[C@H]1CC(=O)[O-])=[NH+]CC2 ZINC000049590405 291369990 /nfs/dbraw/zinc/36/99/90/291369990.db2.gz PJNDMLSKABACTH-HKUYNNGSSA-N 0 2 442.556 3.569 40 0 biogenic,in-vitro IHABLN COc1ccc(CN(C)C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(OC)c1 ZINC000015440224 556528454 /nfs/dbraw/zinc/52/84/54/556528454.db2.gz XLVFCJGSZFQULB-UHFFFAOYSA-N 0 2 446.550 3.838 40 0 IHABLN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3ccc(C)cc3C)cc2)s1 ZINC000054360553 556730443 /nfs/dbraw/zinc/73/04/43/556730443.db2.gz QWGFNFPWZDTOFY-UHFFFAOYSA-N 0 2 446.554 3.536 40 0 IHABLN O=C([O-])c1ccccc1NC(=O)c1ccc(C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000408840262 556867231 /nfs/dbraw/zinc/86/72/31/556867231.db2.gz CZDPCMYQANSEEV-UHFFFAOYSA-N 0 2 429.520 3.955 40 0 IHABLN CCc1ccccc1N1C(=O)[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)C1=O ZINC000409299967 557055332 /nfs/dbraw/zinc/05/53/32/557055332.db2.gz WKDXIXKNGFMCFS-SZPZYZBQSA-N 0 2 443.455 3.573 40 0 IHABLN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1=O ZINC000100069137 557239499 /nfs/dbraw/zinc/23/94/99/557239499.db2.gz ILMIMALCGIFKLB-GFCCVEGCSA-N 0 2 439.834 3.602 40 0 IHABLN CCSc1nnc(NS(=O)(=O)c2ccc(SC)c(NC(=O)C(C)C)c2)s1 ZINC000223258114 557451838 /nfs/dbraw/zinc/45/18/38/557451838.db2.gz JACGDKDAQPTMHP-UHFFFAOYSA-N 0 2 432.618 3.767 40 0 IHABLN O=C(NCc1nc(-c2cccs2)no1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000218803306 557217348 /nfs/dbraw/zinc/21/73/48/557217348.db2.gz ZZPFHNMLEKNMNL-UHFFFAOYSA-N 0 2 446.535 3.590 40 0 IHABLN O=S(=O)(Nc1nccs1)c1ccc(NS(=O)(=O)c2cccc3ccccc32)cc1 ZINC000019593669 557506109 /nfs/dbraw/zinc/50/61/09/557506109.db2.gz JDNSGRUROMBXEM-UHFFFAOYSA-N 0 2 445.547 3.898 40 0 IHABLN CSc1ccc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)cc1NC(C)=O ZINC000225463100 557725678 /nfs/dbraw/zinc/72/56/78/557725678.db2.gz YNGHKNILWPILOT-UHFFFAOYSA-N 0 2 432.618 3.767 40 0 IHABLN CCCSc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)s1 ZINC000225720302 557768257 /nfs/dbraw/zinc/76/82/57/557768257.db2.gz PLVYARSAQRVJQR-UHFFFAOYSA-N 0 2 430.602 3.798 40 0 IHABLN O=C([O-])c1ccc(C[N@@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 ZINC000015675038 560095838 /nfs/dbraw/zinc/09/58/38/560095838.db2.gz JCAUKNIZMJDYBG-WBVHZDCISA-N 0 2 449.385 3.641 40 0 biogenic,in-vitro IHABLN O=C([O-])c1ccc(C[N@H+]2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 ZINC000015675038 560095839 /nfs/dbraw/zinc/09/58/39/560095839.db2.gz JCAUKNIZMJDYBG-WBVHZDCISA-N 0 2 449.385 3.641 40 0 biogenic,in-vitro IHABLN COc1ccc2c(c1)CC[NH+]=C2C[C@H]1CN(C(=O)c2cccs2)CC[C@H]1CC(=O)[O-] ZINC000049590462 291371889 /nfs/dbraw/zinc/37/18/89/291371889.db2.gz JHWBXOHNLMCPGI-RDJZCZTQSA-N 0 2 426.538 3.745 40 0 biogenic,in-vitro IHABLN Cn1[nH]c(-c2ccccc2)c(C(c2cccs2)c2c(-c3ccccc3)[nH]n(C)c2=O)c1=O ZINC000016188957 556588465 /nfs/dbraw/zinc/58/84/65/556588465.db2.gz UDLKONKPYGNEJY-SEJPIABJSA-N 0 2 442.544 3.817 40 0 IHABLN Cn1[nH]c(-c2ccccc2)c(C(c2cccs2)c2c(-c3ccccc3)[nH]n(C)c2=O)c1=O ZINC000100950226 557279719 /nfs/dbraw/zinc/27/97/19/557279719.db2.gz UDLKONKPYGNEJY-NHCUHLMSSA-N 0 2 442.544 3.817 40 0 IHABLN O=C(CN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O)NCc1ccco1 ZINC000409199461 557323759 /nfs/dbraw/zinc/32/37/59/557323759.db2.gz CXCYTLNSQJSCCS-MLPAPPSSSA-N 0 2 427.265 3.645 40 0 IHABLN COc1ccc(-c2nnc(NS(=O)(=O)Cc3ccc(Br)cc3)s2)cc1 ZINC000225486400 557728513 /nfs/dbraw/zinc/72/85/13/557728513.db2.gz MPMIUXZKVNVCME-UHFFFAOYSA-N 0 2 440.344 3.918 40 0 IHABLN CCCn1c2ccc(S(=O)(=O)Nc3nnc(SCC(C)C)s3)cc2sc1=O ZINC000225736583 557770781 /nfs/dbraw/zinc/77/07/81/557770781.db2.gz MDMQLAUOZIYTSI-UHFFFAOYSA-N 0 2 444.629 3.873 40 0 IHABLN O[C@]1(COc2ccccc2F)CCC[N@H+](Cc2cccc(OCCn3cc[nH+]c3)c2)CC1 ZINC000585272827 568618153 /nfs/dbraw/zinc/61/81/53/568618153.db2.gz OWIWONQJOZOAKE-RUZDIDTESA-N 0 2 439.531 3.897 40 0 IHABLN CS(=O)(=O)c1cn[nH]c1[C@H]1CCCCN1C(=O)c1ccnc(Oc2cccc(F)c2)c1 ZINC000257301066 568711711 /nfs/dbraw/zinc/71/17/11/568711711.db2.gz RWVSDXWPDKJNMW-QGZVFWFLSA-N 0 2 444.488 3.507 40 0 IHABLN O=C1N[C@@H](c2ccc(Br)cc2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000009030198 569292941 /nfs/dbraw/zinc/29/29/41/569292941.db2.gz CELBTHLFXVNITK-TYNCELHUSA-N 0 2 449.248 3.615 40 0 IHABLN O=C([O-])C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CC1=[NH+]CCc2cc(F)ccc21 ZINC000049590579 291376038 /nfs/dbraw/zinc/37/60/38/291376038.db2.gz CAVFOKJYWHFGKR-WMZOPIPTSA-N 0 2 426.463 3.953 40 0 biogenic,in-vitro IHABLN C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CCN1C(=O)OC(C)(C)C ZINC000035636619 524666400 /nfs/dbraw/zinc/66/64/00/524666400.db2.gz UJHJOJIPEYCXDP-ZDUSSCGKSA-N 0 2 445.491 3.619 40 0 in-vitro IHABLN CCOC(=O)c1c(NS(=O)(=O)c2ccc(N3CCCC3=O)cc2)sc2c1CCCC2 ZINC000044842072 556668589 /nfs/dbraw/zinc/66/85/89/556668589.db2.gz XWAIZEWIRJCSAP-UHFFFAOYSA-N 0 2 448.566 3.731 40 0 IHABLN COc1ccc(-c2nnc(NS(=O)(=O)Cc3cccc(Br)c3)s2)cc1 ZINC000224872094 557660618 /nfs/dbraw/zinc/66/06/18/557660618.db2.gz HVRSHBQQICNZLC-UHFFFAOYSA-N 0 2 440.344 3.918 40 0 IHABLN CC(C)(CC(=O)[O-])CC(=O)N1Cc2[nH+]c[nH]c2C[C@H]1c1nc(-c2ccc(Cl)cc2)no1 ZINC000015675858 560095720 /nfs/dbraw/zinc/09/57/20/560095720.db2.gz CRPMGQLAEIMTPJ-INIZCTEOSA-N 0 2 443.891 3.630 40 0 biogenic,in-vitro IHABLN O=C(C1CC[NH+](Cc2ccccn2)CC1)N1CCC[C@H]1c1n[nH]c(Cc2ccc(F)cc2)n1 ZINC000257203280 568666744 /nfs/dbraw/zinc/66/67/44/568666744.db2.gz APIAWKTYCVBETI-QFIPXVFZSA-N 0 2 448.546 3.505 40 0 IHABLN COc1ccc2c(c1)CC[NH+]=C2C[C@H]1CN(C(=O)c2cccc(F)c2)CC[C@H]1CC(=O)[O-] ZINC000049590453 291371887 /nfs/dbraw/zinc/37/18/87/291371887.db2.gz VFNFXMXMCAZAAS-LPHOPBHVSA-N 0 2 438.499 3.823 40 0 biogenic,in-vitro IHABLN Cc1nc2n(n1)C(=O)C([C@@H](c1cccc(Br)c1)N1C[C@@H](C)O[C@H](C)C1)S2 ZINC000022626700 527205417 /nfs/dbraw/zinc/20/54/17/527205417.db2.gz JCKYSIBHMXJEEI-UEKVPHQBSA-N 0 2 437.363 3.766 40 0 IHABLN CN(Cc1ccc2c(c1)OCCO2)C(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000015620334 556538852 /nfs/dbraw/zinc/53/88/52/556538852.db2.gz JKODGSZSCFHJTI-UHFFFAOYSA-N 0 2 444.534 3.592 40 0 IHABLN O=C(Nc1ccc(N2CCCC2=O)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000017605225 556678117 /nfs/dbraw/zinc/67/81/17/556678117.db2.gz PGHFXSAYQKRAOJ-UHFFFAOYSA-N 0 2 441.534 3.928 40 0 IHABLN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3c(C)cccc3C)cc2)s1 ZINC000054360567 556730392 /nfs/dbraw/zinc/73/03/92/556730392.db2.gz USCVIHGZTUXDBT-UHFFFAOYSA-N 0 2 446.554 3.536 40 0 IHABLN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@@H]1CC(=O)N(c2cccc(Cl)c2C)C1=O ZINC000100069179 557239690 /nfs/dbraw/zinc/23/96/90/557239690.db2.gz COIHNEYDOVLHLC-ZDUSSCGKSA-N 0 2 435.871 3.772 40 0 IHABLN Cc1nc2cc([C@H]3CCCN(C(=O)c4ccc(OC5CSC5)cc4)C3)[nH]n2c(=O)c1C ZINC000100137685 557242231 /nfs/dbraw/zinc/24/22/31/557242231.db2.gz YATNVCTYVMOLDA-KRWDZBQOSA-N 0 2 438.553 3.566 40 0 IHABLN CCOc1ccc(C(=O)N2c3ccc(S(=O)(=O)Nc4nccs4)cc3C[C@H]2C)cc1 ZINC000223378505 557464990 /nfs/dbraw/zinc/46/49/90/557464990.db2.gz SENPFVQNQFQAIU-CQSZACIVSA-N 0 2 443.550 3.934 40 0 IHABLN O=C(C[NH+]1CCCC1)Nc1ccc(-c2nc3cc(NC(=O)C[NH+]4CCCC4)ccc3o2)cc1 ZINC000004197494 557532398 /nfs/dbraw/zinc/53/23/98/557532398.db2.gz WDTMPUKELSWFII-UHFFFAOYSA-N 0 2 447.539 3.563 40 0 IHABLN C[C@]1(O)C[N@H+](CC(=O)Nc2ccc(C(F)(F)F)cc2)CC[C@@H]1Oc1cccc(F)c1 ZINC000257264654 568695173 /nfs/dbraw/zinc/69/51/73/568695173.db2.gz LVLOLRDGEAXOOM-ICSRJNTNSA-N 0 2 426.410 3.687 40 0 IHABLN O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1ccccc1[N-]S(=O)(=O)c1ccccc1 ZINC000020493294 526649805 /nfs/dbraw/zinc/64/98/05/526649805.db2.gz QPEHBGFFDVHNGD-UHFFFAOYSA-N 0 2 432.505 3.603 40 0 IHABLN Cc1ccc(N2C(=O)[C@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)C2=O)c(C)c1 ZINC000409297588 557054630 /nfs/dbraw/zinc/05/46/30/557054630.db2.gz KZLSIMAQLUPHJJ-SZPZYZBQSA-N 0 2 443.455 3.628 40 0 IHABLN Cc1nc2ccc(C(=O)N3CCO[C@H](c4cccc(Nc5nncs5)n4)C3)cc2s1 ZINC000257328051 568723364 /nfs/dbraw/zinc/72/33/64/568723364.db2.gz XDXGLPFLQFTSJE-INIZCTEOSA-N 0 2 438.538 3.809 40 0 IHABLN C[N@@H+]1C[C@@H](NC(=O)CC(C)(C)CC(=O)[O-])C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000012529902 524008362 /nfs/dbraw/zinc/00/83/62/524008362.db2.gz SADPCVTYYIBIMW-OALUTQOASA-N 0 2 436.512 3.642 40 0 biogenic,in-vitro IHABLN C[N@H+]1C[C@@H](NC(=O)CC(C)(C)CC(=O)[O-])C[C@H]1c1nc(-c2ccc3ccccc3c2)no1 ZINC000012529902 524008363 /nfs/dbraw/zinc/00/83/63/524008363.db2.gz SADPCVTYYIBIMW-OALUTQOASA-N 0 2 436.512 3.642 40 0 biogenic,in-vitro IHABLN COc1ccc(OC[C@@H](C)NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1 ZINC000218801167 557217059 /nfs/dbraw/zinc/21/70/59/557217059.db2.gz GCNAKPPCBDGXDL-OAHLLOKOSA-N 0 2 446.550 3.755 40 0 IHABLN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1=O ZINC000100069134 557239559 /nfs/dbraw/zinc/23/95/59/557239559.db2.gz ILMIMALCGIFKLB-LBPRGKRZSA-N 0 2 439.834 3.602 40 0 IHABLN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@H]1CC(=O)N(c2ccc(C)c(Cl)c2)C1=O ZINC000100069129 557239695 /nfs/dbraw/zinc/23/96/95/557239695.db2.gz NPASDIWZDDTYOY-CQSZACIVSA-N 0 2 435.871 3.772 40 0 IHABLN Cc1cc(C)cc(OCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000108894387 557343308 /nfs/dbraw/zinc/34/33/08/557343308.db2.gz XWOHSAOHHAIQEU-UHFFFAOYSA-N 0 2 430.551 3.975 40 0 IHABLN CCOC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)OC)ccc2Cl)cc1Cl ZINC000223842496 557519517 /nfs/dbraw/zinc/51/95/17/557519517.db2.gz ROJYGAOLKQCMLU-UHFFFAOYSA-N 0 2 432.281 3.758 40 0 IHABLN CCC(=O)N1CCc2cc(S(=O)(=O)Nc3nnc(-c4ccc(Cl)cc4)s3)ccc21 ZINC000225287660 557709259 /nfs/dbraw/zinc/70/92/59/557709259.db2.gz XDHLZNIVLWEZLI-UHFFFAOYSA-N 0 2 448.957 3.958 40 0 IHABLN CS(=O)(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)C2(c3ccc(Cl)cc3)CCCC2)C1 ZINC000257317539 568718864 /nfs/dbraw/zinc/71/88/64/568718864.db2.gz VKECXJWNYWFSFR-HNNXBMFYSA-N 0 2 435.977 3.685 40 0 IHABLN Cc1ccc(S(=O)(=O)Nc2cccc(NS(=O)(=O)c3ccc(C)c(C)c3)n2)cc1C ZINC000096305749 569584319 /nfs/dbraw/zinc/58/43/19/569584319.db2.gz FDTCWKFYQIPNFQ-UHFFFAOYSA-N 0 2 445.566 3.917 40 0 IHABLN O=C(Nc1ccc(N2CCOCC2)cc1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000010054974 132334301 /nfs/dbraw/zinc/33/43/01/132334301.db2.gz UYDKUWPZZAMXMN-UHFFFAOYSA-N 0 2 443.550 3.638 40 0 IHABLN CN(CCCNC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1)c1ccccc1 ZINC000027144724 557257910 /nfs/dbraw/zinc/25/79/10/557257910.db2.gz CMKPIIJUCCWWAK-UHFFFAOYSA-N 0 2 429.567 3.805 40 0 IHABLN CCOc1ccccc1NS(=O)(=O)c1cc(C)n(S(=O)(=O)c2ccccc2)c1C ZINC000013585953 557356101 /nfs/dbraw/zinc/35/61/01/557356101.db2.gz GTXLGIPJRPLQHF-UHFFFAOYSA-N 0 2 434.539 3.541 40 0 IHABLN CC[C@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000014399241 557436708 /nfs/dbraw/zinc/43/67/08/557436708.db2.gz WXJUVLRVLPKKRV-SFHVURJKSA-N 0 2 447.538 3.749 40 0 IHABLN COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1cc(Cl)ccc1SC ZINC000223440059 557472372 /nfs/dbraw/zinc/47/23/72/557472372.db2.gz UVGRTDPCRAETGE-UHFFFAOYSA-N 0 2 431.919 3.667 40 0 IHABLN COc1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1NC(C)=O ZINC000224912748 557666361 /nfs/dbraw/zinc/66/63/61/557666361.db2.gz RODJBQLAYRRAAN-UHFFFAOYSA-N 0 2 438.918 3.626 40 0 IHABLN Cc1c(Cl)c(O)c(C/C=C(\CO)[C@H](O)C[C@]2(C)[C@H](C)CCC(=O)[C@H]2C)c(O)c1C=O ZINC000514287892 560035930 /nfs/dbraw/zinc/03/59/30/560035930.db2.gz HDMBFAOOJCPAHR-SOLRKFQYSA-N 0 2 438.948 3.726 40 0 biogenic,in-vitro IHABLN COc1cccc(Cn2nc(C)c(NS(=O)(=O)c3c(C)nn(C(F)F)c3C)c2C)c1 ZINC000002805047 568789532 /nfs/dbraw/zinc/78/95/32/568789532.db2.gz GEOWZUZROZQJBW-UHFFFAOYSA-N 0 2 439.488 3.566 40 0 IHABLN COc1ccc2c(c1)CC[NH+]=C2C[C@H]1CN(C(=O)Cc2cccs2)CC[C@H]1CC(=O)[O-] ZINC000049590461 291371403 /nfs/dbraw/zinc/37/14/03/291371403.db2.gz CDOGUVHOXXZKGI-WMZOPIPTSA-N 0 2 440.565 3.674 40 0 biogenic,in-vitro IHABLN CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)COc3cc(C)cc(C)c3)cc2)s1 ZINC000054360561 556730404 /nfs/dbraw/zinc/73/04/04/556730404.db2.gz QUTMHZUUFYRAMJ-UHFFFAOYSA-N 0 2 446.554 3.536 40 0 IHABLN CC(C)(C)c1cc2nccc([C@H]3CC[C@H](CNC(=O)CCc4cc(=O)[nH]o4)CC3)n2n1 ZINC000257277540 556993351 /nfs/dbraw/zinc/99/33/51/556993351.db2.gz NYIATCOCEXDTJI-WKILWMFISA-N 0 2 425.533 3.743 40 0 IHABLN CCc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409236827 557018889 /nfs/dbraw/zinc/01/88/89/557018889.db2.gz HSWOBPIVSXAOOU-CXUHLZMHSA-N 0 2 434.279 3.793 40 0 IHABLN O=C(O[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409291974 557049688 /nfs/dbraw/zinc/04/96/88/557049688.db2.gz CLZAYYJWEJSHMH-BGYRXZFFSA-N 0 2 449.846 3.664 40 0 IHABLN CC(C)[C@H](NC(=O)Cc1ccc(F)cc1)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1 ZINC000100730025 557272365 /nfs/dbraw/zinc/27/23/65/557272365.db2.gz BOGVWSZSWICIMD-QHCPKHFHSA-N 0 2 426.492 3.524 40 0 IHABLN CCc1cccc(C)c1Nc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NCC(=O)[O-])n1 ZINC000329003405 568809062 /nfs/dbraw/zinc/80/90/62/568809062.db2.gz KMOYEWUGYAEBLC-UHFFFAOYSA-N 0 2 446.429 3.997 40 0 IHABLN O=S(=O)(Nc1cccnc1)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000020107215 556983305 /nfs/dbraw/zinc/98/33/05/556983305.db2.gz IUWIECWVPNUDBU-UHFFFAOYSA-N 0 2 439.518 3.836 40 0 IHABLN O=C(NCc1nc(-c2ccccc2)no1)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000218803188 557217418 /nfs/dbraw/zinc/21/74/18/557217418.db2.gz LPKBKUKAAIWOFA-UHFFFAOYSA-N 0 2 440.506 3.529 40 0 IHABLN O=C1CCCN1c1ccc(S(=O)(=O)Nc2nnc(-c3ccc(Cl)cc3)s2)cc1 ZINC000222905690 557401272 /nfs/dbraw/zinc/40/12/72/557401272.db2.gz SZNNAPBOUGGXOI-UHFFFAOYSA-N 0 2 434.930 3.786 40 0 IHABLN O=S(=O)(Nc1ccc(I)cc1)c1ccc(Br)s1 ZINC000014254452 557427955 /nfs/dbraw/zinc/42/79/55/557427955.db2.gz YGWKVGMCXIWBQJ-UHFFFAOYSA-N 0 2 444.113 3.916 40 0 IHABLN Cc1cc(S(=O)(=O)Nc2nnc(SCC(C)C)s2)ccc1N1CCCC1=O ZINC000223021002 557416482 /nfs/dbraw/zinc/41/64/82/557416482.db2.gz VGQQLIFLWGBHFI-UHFFFAOYSA-N 0 2 426.589 3.522 40 0 IHABLN O[C@@]1(COc2ccccc2F)CCC[N@H+](Cc2cccc(OCCn3cc[nH+]c3)c2)CC1 ZINC000585272830 568617875 /nfs/dbraw/zinc/61/78/75/568617875.db2.gz OWIWONQJOZOAKE-VWLOTQADSA-N 0 2 439.531 3.897 40 0 IHABLN CC(C)[C@@H](NC(=O)C1(c2ccccc2)CC1)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1 ZINC000100730030 557272199 /nfs/dbraw/zinc/27/21/99/557272199.db2.gz LTZIWCHQDMJCRH-HSZRJFAPSA-N 0 2 434.540 3.874 40 0 IHABLN COc1ccc(C(=O)N[C@H](c2cc(=O)n3[nH]c(C4CCOCC4)cc3n2)C(C)C)s1 ZINC000100730044 557272484 /nfs/dbraw/zinc/27/24/84/557272484.db2.gz KRGRRIXXNDQIKU-FQEVSTJZSA-N 0 2 430.530 3.526 40 0 IHABLN COC(=O)c1cn(C(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c2ccccc12 ZINC000222610406 557361486 /nfs/dbraw/zinc/36/14/86/557361486.db2.gz PVURAJTVPNNLLN-UHFFFAOYSA-N 0 2 440.502 3.979 40 0 IHABLN CC1CCN(C(=O)CN2C(=O)S/C(=C\c3cc(Cl)c(O)c(Cl)c3)C2=O)CC1 ZINC000409359728 557401525 /nfs/dbraw/zinc/40/15/25/557401525.db2.gz XPTGFCOCCDZMHY-ZSOIEALJSA-N 0 2 429.325 3.994 40 0 IHABLN COc1ccc(-c2nnc(NS(=O)(=O)c3cc4c(cc3OC)CCCC4)s2)cc1 ZINC000225795666 557778498 /nfs/dbraw/zinc/77/84/98/557778498.db2.gz NZNCNUARXYBSHG-UHFFFAOYSA-N 0 2 431.539 3.902 40 0 IHABLN Cc1cc(C)cc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000064982511 557832262 /nfs/dbraw/zinc/83/22/62/557832262.db2.gz MQKNRTSNZRPFNL-HNNXBMFYSA-N 0 2 431.539 3.967 40 0 IHABLN Cc1cc(C)cc(Nc2cc(-c3cccc(OC(F)(F)F)c3)[nH+]c(NCC(=O)[O-])n2)c1 ZINC000328993030 568808673 /nfs/dbraw/zinc/80/86/73/568808673.db2.gz IXSVONPXUNQEFX-UHFFFAOYSA-N 0 2 432.402 3.743 40 0 IHABLN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)ccc1OC(=O)CC ZINC000033765689 569246560 /nfs/dbraw/zinc/24/65/60/569246560.db2.gz XYIZYUUVGVFGNS-QINSGFPZSA-N 0 2 438.436 3.916 40 0 IHABLN Cc1nn(C[C@@H](C)C(=O)N2CCC(c3cc4nc(C)c(C)c(=O)n4[nH]3)CC2)c(C)c1Cl ZINC000012134101 526284446 /nfs/dbraw/zinc/28/44/46/526284446.db2.gz JFFQYXDHUFXWJE-GFCCVEGCSA-N 0 2 444.967 3.561 40 0 IHABLN COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1S(=O)(=O)Nc1ccccc1C ZINC000020418910 557015086 /nfs/dbraw/zinc/01/50/86/557015086.db2.gz UTILSSKCEUEGPW-UHFFFAOYSA-N 0 2 446.550 3.914 40 0 IHABLN CC(C)[C@@H](NC(=O)Cc1ccc(F)cc1)c1cc(=O)n2[nH]c(C3CCOCC3)cc2n1 ZINC000100730026 557272370 /nfs/dbraw/zinc/27/23/70/557272370.db2.gz BOGVWSZSWICIMD-HSZRJFAPSA-N 0 2 426.492 3.524 40 0 IHABLN Cc1csc(NS(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)n1 ZINC000223379224 557465024 /nfs/dbraw/zinc/46/50/24/557465024.db2.gz ATDABZYUBPHNSG-UHFFFAOYSA-N 0 2 431.514 3.984 40 0 IHABLN CCCCOC(=O)c1ccc(NS(=O)(=O)c2cc(C(=O)OC)ccc2Cl)cc1 ZINC000223843285 557519831 /nfs/dbraw/zinc/51/98/31/557519831.db2.gz SYOKZRWEWXRFKO-UHFFFAOYSA-N 0 2 425.890 3.884 40 0 IHABLN Cc1ccc(-c2nnc(NS(=O)(=O)c3ccc(N4CCCC4=O)c(C)c3)s2)cc1 ZINC000224497626 557612973 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435.502 3.879 40 0 IHABLN O=C1N[C@@H](c2ccc(C(F)(F)F)cc2)C(=C(O)c2cccs2)[C@](O)(C(F)(F)F)N1 ZINC000169688940 557210297 /nfs/dbraw/zinc/21/02/97/557210297.db2.gz UIUBIZQIHWQRLB-HUBLWGQQSA-N 0 2 438.349 3.871 40 0 IHABLN CC(C)Sc1nnc(NS(=O)(=O)c2ccc3c(c2)sc(=O)n3C(C)C)s1 ZINC000225720260 557768272 /nfs/dbraw/zinc/76/82/72/557768272.db2.gz GVWCXVDQTOTOMK-UHFFFAOYSA-N 0 2 430.602 3.797 40 0 IHABLN O=C(c1ccc(NS(=O)(=O)c2cccs2)cc1)N1CCN(c2ccccc2F)CC1 ZINC000010055018 569221022 /nfs/dbraw/zinc/22/10/22/569221022.db2.gz DYBXIGQJFXFYTM-UHFFFAOYSA-N 0 2 445.541 3.650 40 0 IHABLN O=S(=O)(NC(=S)NC1C2CC3CC(C2)CC1C3)c1ccc(N2CCCCC2)cc1 ZINC000016428054 556606851 /nfs/dbraw/zinc/60/68/51/556606851.db2.gz PFRVPGVPUIMZHP-UHFFFAOYSA-N 0 2 433.643 3.654 40 0 IHABLN Cc1cccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1C ZINC000223935928 557531331 /nfs/dbraw/zinc/53/13/31/557531331.db2.gz SNJKRRSKMWLRSP-UHFFFAOYSA-N 0 2 430.551 3.975 40 0 IHABLN Cn1c(=O)sc2cc(NC(=O)c3ccc(NS(=O)(=O)c4cccs4)cc3)ccc21 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Cc1cc(C)cc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)c1 ZINC000064982512 557832250 /nfs/dbraw/zinc/83/22/50/557832250.db2.gz MQKNRTSNZRPFNL-OAHLLOKOSA-N 0 2 431.539 3.967 40 0 IHABLN CCc1nnc(Nc2cc([C@@H]3CCCN3C(=O)/C=C/c3csc(C)n3)nc(C)n2)s1 ZINC000585290464 569584927 /nfs/dbraw/zinc/58/49/27/569584927.db2.gz BOZMYWIVMJTWAC-WAVCKPEOSA-N 0 2 441.586 4.084 40 0 IHABLN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)ccc1OC(=O)CC ZINC000035251141 556043893 /nfs/dbraw/zinc/04/38/93/556043893.db2.gz RJSFBEIMUURJHP-ATVHPVEESA-N 0 2 438.436 3.916 40 0 IHABLN Cc1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)cc1C ZINC000224238906 557579645 /nfs/dbraw/zinc/57/96/45/557579645.db2.gz JGRDYPYTJQGVHO-UHFFFAOYSA-N 0 2 430.551 3.975 40 0 IHABLN O=C1CCCN1c1ccc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)cc1 ZINC000225646844 557756615 /nfs/dbraw/zinc/75/66/15/557756615.db2.gz MPFFYXHVXVKULI-UHFFFAOYSA-N 0 2 446.579 3.758 40 0 IHABLN Cc1c(Cl)c(O)c(C/C=C(\CO)[C@H](O)C[C@@]2(C)[C@@H](C)C(=O)CC[C@@H]2C)c(O)c1C=O ZINC000514287891 560035905 /nfs/dbraw/zinc/03/59/05/560035905.db2.gz HDMBFAOOJCPAHR-QIFYJLCOSA-N 0 2 438.948 3.726 40 0 biogenic,in-vitro IHABLN Cc1c(Cl)c(O)c(C/C=C(\CO)[C@H](O)C[C@]2(C)[C@@H](C)CCC(=O)[C@H]2C)c(O)c1C=O ZINC000514287890 560035933 /nfs/dbraw/zinc/03/59/33/560035933.db2.gz HDMBFAOOJCPAHR-DVIKCWOBSA-N 0 2 438.948 3.726 40 0 biogenic,in-vitro IHABLN O=C([O-])c1cccc(Cl)c1OCC(=O)N(CCCn1cc[nH+]c1)Cc1ccccc1F ZINC000257259095 568692611 /nfs/dbraw/zinc/69/26/11/568692611.db2.gz KWUKDWSMAHQUGV-UHFFFAOYSA-N 0 2 445.878 3.872 40 0 IHABLN COc1ccc2c(c1)CC[NH+]=C2C[C@H]1CN(C(=O)C2CCCCC2)CC[C@H]1CC(=O)[O-] ZINC000049590451 291371433 /nfs/dbraw/zinc/37/14/33/291371433.db2.gz MNYJVIROIYOQIE-ICSRJNTNSA-N 0 2 426.557 3.950 40 0 biogenic,in-vitro IHABLN CCOC(=O)c1c(C)[nH]c(-c2ccccc2)c1NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000001610054 555705748 /nfs/dbraw/zinc/70/57/48/555705748.db2.gz YAYFUHLDHCKXMN-UHFFFAOYSA-N 0 2 441.509 3.926 40 0 IHABLN Cc1cc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(C)c1 ZINC000030871859 556513777 /nfs/dbraw/zinc/51/37/77/556513777.db2.gz ULTDNGAGTKJLGM-UHFFFAOYSA-N 0 2 431.539 3.608 40 0 IHABLN CC(=O)Nc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3)n(-c3ccccc3)n2)cc1 ZINC000016321380 556600264 /nfs/dbraw/zinc/60/02/64/556600264.db2.gz HNBZAWMHLVTVBU-UHFFFAOYSA-N 0 2 433.493 3.694 40 0 IHABLN COc1ccc2[nH]c(C[C@H]3CN(C(=O)NC4CCCCC4)CC[C@H]3CC(=O)[O-])[nH+]c2c1 ZINC000514288684 556625007 /nfs/dbraw/zinc/62/50/07/556625007.db2.gz KMYZETPVUXGPDV-HOTGVXAUSA-N 0 2 428.533 3.569 40 0 biogenic,in-vitro IHABLN CCc1nnc([N-]c2cncc([C@H]3CCC[N@@H+]3Cc3c(OC)cccc3OC)n2)s1 ZINC000072376346 556954517 /nfs/dbraw/zinc/95/45/17/556954517.db2.gz YYDVQIRIDPPJDD-MRXNPFEDSA-N 0 2 426.546 3.988 40 0 IHABLN CCc1nnc([N-]c2cncc([C@H]3CCC[N@H+]3Cc3c(OC)cccc3OC)n2)s1 ZINC000072376346 556954521 /nfs/dbraw/zinc/95/45/21/556954521.db2.gz YYDVQIRIDPPJDD-MRXNPFEDSA-N 0 2 426.546 3.988 40 0 IHABLN O=C(O[C@H]1C(=O)N(c2cccc(Cl)c2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409297541 557054647 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3.505 40 0 IHABLN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2cc(Cl)c(O)c(Br)c2)C1=O ZINC000032116397 568866232 /nfs/dbraw/zinc/86/62/32/568866232.db2.gz AIMUVBSGLPMCIH-PKTIUJEHSA-N 0 2 434.695 3.796 40 0 IHABLN CC1=C[C@@H](CNC(=O)COCC(=O)[O-])[C@H](C(C)C)C[C@H]1Cc1[nH]c2ccc(Cl)cc2[nH+]1 ZINC000072321036 291366108 /nfs/dbraw/zinc/36/61/08/291366108.db2.gz YHRSWCNZZAMWHD-BQFCYCMXSA-N 0 2 447.963 3.831 40 0 biogenic,in-vitro IHABLN O=C1N[C@@H](c2ccc(C(F)(F)F)cc2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000008741779 556207011 /nfs/dbraw/zinc/20/70/11/556207011.db2.gz UIUBIZQIHWQRLB-TYNCELHUSA-N 0 2 438.349 3.871 40 0 IHABLN CCc1ccc(S(=O)(=O)Nc2cccc(NS(=O)(=O)c3ccc(CC)cc3)n2)cc1 ZINC000016162058 556586525 /nfs/dbraw/zinc/58/65/25/556586525.db2.gz MUYOPMSNNMZKCM-UHFFFAOYSA-N 0 2 445.566 3.808 40 0 IHABLN CC(=O)N1CCc2cc(S(=O)(=O)Nc3nnc(SCc4ccccc4)s3)ccc21 ZINC000222830092 557391091 /nfs/dbraw/zinc/39/10/91/557391091.db2.gz DSLPUUAAFOCWFQ-UHFFFAOYSA-N 0 2 446.579 3.540 40 0 IHABLN COc1ccccc1OC[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000223999411 557541898 /nfs/dbraw/zinc/54/18/98/557541898.db2.gz UMDOPTOQAONSKJ-HNNXBMFYSA-N 0 2 446.550 3.755 40 0 IHABLN CS(=O)(=O)c1cn[nH]c1[C@@H]1CCCCN1C(=O)c1ccnc(Oc2cccc(F)c2)c1 ZINC000257301065 568711646 /nfs/dbraw/zinc/71/16/46/568711646.db2.gz RWVSDXWPDKJNMW-KRWDZBQOSA-N 0 2 444.488 3.507 40 0 IHABLN COc1ccc(Cl)cc1C(=O)N1CC[NH+]([C@@H](CCC(=O)[O-])c2ccc(F)cc2)CC1 ZINC000408604771 555975072 /nfs/dbraw/zinc/97/50/72/555975072.db2.gz FBPUWGZTKPQXEG-IBGZPJMESA-N 0 2 434.895 3.852 40 0 IHABLN CCOc1ccccc1NC(=O)C(O)=C(c1ccccc1)S(=O)(=O)Cc1ccccc1 ZINC000008665112 556197578 /nfs/dbraw/zinc/19/75/78/556197578.db2.gz YZGOBQCGKBQYCL-QHCPKHFHSA-N 0 2 437.517 3.949 40 0 IHABLN COC(=O)c1ccc(C)c(NC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c1 ZINC000010009713 556321490 /nfs/dbraw/zinc/32/14/90/556321490.db2.gz WSFJOMOFWXZBCN-UHFFFAOYSA-N 0 2 430.507 3.896 40 0 IHABLN Cc1ccc(OCCNC(=O)c2ccc(NS(=O)(=O)c3cccs3)cc2)c(C)c1 ZINC000010055130 556323709 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IHABLN COC(=O)c1c(NS(=O)(=O)c2cc(C(=O)OC)ccc2Cl)sc2c1CCCC2 ZINC000223869677 557523345 /nfs/dbraw/zinc/52/33/45/557523345.db2.gz VCOQQUZBLJUURX-UHFFFAOYSA-N 0 2 443.930 3.654 40 0 IHABLN COC(=O)c1cc(S(=O)(=O)Nc2nnc(SCc3ccccc3)s2)ccc1C ZINC000224483482 557611132 /nfs/dbraw/zinc/61/11/32/557611132.db2.gz JQISNDDCVUMOGC-UHFFFAOYSA-N 0 2 435.552 3.726 40 0 IHABLN Cc1cccc(C)c1Nc1cc(-c2cccc(OC(F)(F)F)c2)[nH+]c(NCC(=O)[O-])n1 ZINC000328964901 568807833 /nfs/dbraw/zinc/80/78/33/568807833.db2.gz BXZFFIJLWXHYDL-UHFFFAOYSA-N 0 2 432.402 3.743 40 0 IHABLN COC(=O)c1ccc(CN2C(=O)S/C(=C/c3cc(Cl)cc([N+](=O)[O-])c3O)C2=O)o1 ZINC000033750587 569246443 /nfs/dbraw/zinc/24/64/43/569246443.db2.gz HCHBWYNVANFWCX-WLRTZDKTSA-N 0 2 438.801 3.570 40 0 IHABLN