smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C(=O)N[C@H](C)c2onc(-c3ccccc3)c2C(=O)[O-])cc(OC)c1OC ZINC000096296917 291369333 /nfs/dbraw/zinc/36/93/33/291369333.db2.gz JOBDUWBKSKHVBG-GFCCVEGCSA-N -1 0 426.425 3.557 40 0 biogenic,in-vitro IHABRM COc1ccc(CC(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](CC3=NCCc4ccccc43)C2)cc1 ZINC000049590510 291370874 /nfs/dbraw/zinc/37/08/74/291370874.db2.gz JSOLSLJESAYGKW-SFTDATJTSA-N -1 0 434.536 3.613 40 0 biogenic,in-vitro IHABRM CCCCC(=O)NC(=S)Nc1c(Br)cc(Br)cc1C(=O)[O-] ZINC000016637559 519911086 /nfs/dbraw/zinc/91/10/86/519911086.db2.gz YDNNYABNQWGLKI-UHFFFAOYSA-N -1 0 438.141 3.913 40 0 IHABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCc2ccc(-n3ccnc3)cc2)cc1 ZINC000020492469 525615088 /nfs/dbraw/zinc/61/50/88/525615088.db2.gz SFCNFXBMOUIMGP-UHFFFAOYSA-N -1 0 446.532 3.912 40 0 IHABRM CCOC(=O)c1c(C)c(C)sc1NC(=O)CN1CCC(C(=O)[O-])(c2ccccc2)CC1 ZINC000408547204 555802122 /nfs/dbraw/zinc/80/21/22/555802122.db2.gz VDJCCOWVXVSKMU-UHFFFAOYSA-N -1 0 444.553 3.599 40 0 IHABRM O=C([O-])CCc1ccc(-c2ccc(Cl)cc2)n1NC(=O)C(=O)Nc1ccc(F)cc1 ZINC000408560905 555902649 /nfs/dbraw/zinc/90/26/49/555902649.db2.gz FNFIARJPXMJFGF-UHFFFAOYSA-N -1 0 429.835 3.674 40 0 IHABRM O=C([O-])CN1C(=O)N/C(=C/c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)C1=O ZINC000408590638 555946350 /nfs/dbraw/zinc/94/63/50/555946350.db2.gz HIEYSLHHVHKPHT-CAOOACKPSA-N -1 0 444.274 3.974 40 0 IHABRM COc1ccc(Cl)cc1C(=O)N1CCN([C@H](CCC(=O)[O-])c2ccc(F)cc2)CC1 ZINC000408604774 555975101 /nfs/dbraw/zinc/97/51/01/555975101.db2.gz FBPUWGZTKPQXEG-LJQANCHMSA-N -1 0 434.895 3.852 40 0 IHABRM COc1ccc(OC)c([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCCCCC3)c2)c1 ZINC000408693515 556099283 /nfs/dbraw/zinc/09/92/83/556099283.db2.gz YGAXSWRVWCZXCW-UHFFFAOYSA-N -1 0 448.541 3.529 40 0 IHABRM CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)Nc1sccc1C(=O)NCc1ccco1)[C@@H]2C(=O)[O-] ZINC000013323998 556502692 /nfs/dbraw/zinc/50/26/92/556502692.db2.gz IEZTXZCSFNOOQM-LTCOOKNTSA-N -1 0 428.510 3.903 40 0 IHABRM CC[C@@H](Oc1ccc(C)c(C)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000044880221 556674177 /nfs/dbraw/zinc/67/41/77/556674177.db2.gz FWSWKMJAEJVASQ-HXUWFJFHSA-N -1 0 440.525 3.690 40 0 IHABRM Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c1C ZINC000044899847 556676610 /nfs/dbraw/zinc/67/66/10/556676610.db2.gz RQXYZAJGLQNXRD-QGZVFWFLSA-N -1 0 425.510 3.905 40 0 IHABRM C[C@H](Oc1ccc2ccccc2c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000044946333 556683488 /nfs/dbraw/zinc/68/34/88/556683488.db2.gz KKRYKEYDTQHCKJ-INIZCTEOSA-N -1 0 448.504 3.837 40 0 IHABRM COc1cc(/C=C2\SC(=O)N(Cc3ccccc3F)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000409010763 556917907 /nfs/dbraw/zinc/91/79/07/556917907.db2.gz LBFGFXHJQKOFKZ-HIPMGEKLSA-N -1 0 431.441 3.923 40 0 IHABRM C[C@@H](Oc1ccc(Cl)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000019932963 556949541 /nfs/dbraw/zinc/94/95/41/556949541.db2.gz GFGFZWYKYPVKLU-CQSZACIVSA-N -1 0 431.901 3.942 40 0 IHABRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)c1ccccc1I ZINC000020137858 556988769 /nfs/dbraw/zinc/98/87/69/556988769.db2.gz XUCUCIMEDJBJMQ-UHFFFAOYSA-N -1 0 431.613 3.904 40 0 IHABRM Cc1cc(NC(=O)c2cc(I)ccc2Cl)cc(C(=O)[O-])c1O ZINC000020138556 556989019 /nfs/dbraw/zinc/98/90/19/556989019.db2.gz KGIPOXWDMWREJO-UHFFFAOYSA-N -1 0 431.613 3.909 40 0 IHABRM Cc1ccc(N2C(=O)[C@@H](OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)=C2[O-])c(C)c1 ZINC000409297591 557054654 /nfs/dbraw/zinc/05/46/54/557054654.db2.gz KZLSIMAQLUPHJJ-VXKWHMMOSA-N -1 0 443.455 3.628 40 0 IHABRM CCCc1[n-]n(-c2nc3ccccc3o2)c(=O)c1[C@H]1CC(=O)N(CCc2ccccc2)C1=O ZINC000101983892 557128038 /nfs/dbraw/zinc/12/80/38/557128038.db2.gz WYCPQTVYHBBOBD-QGZVFWFLSA-N -1 0 444.491 3.757 40 0 IHABRM CCOc1cc([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)ccc1O ZINC000102743881 557132229 /nfs/dbraw/zinc/13/22/29/557132229.db2.gz UIBYGIRRCNPPCR-XPWALMASSA-N -1 0 430.460 3.842 40 0 IHABRM O=C([O-])[C@@]12C[C@H]3C[C@@H](C1)C[C@](n1ncc(Nc4ccc5c(c4)OCO5)c(Cl)c1=O)(C3)C2 ZINC000217497442 557170278 /nfs/dbraw/zinc/17/02/78/557170278.db2.gz MWPWITJYJPAFNM-NFVGHHCFSA-N -1 0 443.887 3.749 40 0 IHABRM COc1cccc(CNc2cnn([C@@]34C[C@@H]5C[C@@H](C[C@@H](C5)[C@H]3C(=O)[O-])C4)c(=O)c2Cl)c1 ZINC000217556835 557171082 /nfs/dbraw/zinc/17/10/82/557171082.db2.gz FTODPHNOFJBRRH-BBPSPNIXSA-N -1 0 443.931 3.753 40 0 IHABRM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2F)c(F)c1 ZINC000008810709 557173080 /nfs/dbraw/zinc/17/30/80/557173080.db2.gz QESATBUPRMTJNZ-UHFFFAOYSA-N -1 0 446.431 3.805 40 0 IHABRM Cc1cnc(Nc2cccc(C3CCN(C(=O)[C@@H]4[C@@H]5C=C[C@@H](C5)[C@@H]4C(=O)[O-])CC3)n2)s1 ZINC000585263315 557204001 /nfs/dbraw/zinc/20/40/01/557204001.db2.gz BRILTGSRXHVXNC-GJJHYRHESA-N -1 0 438.553 3.819 40 0 IHABRM Cc1nc2cc([C@@H]3CCCN(C(=O)c4ccc(OC5CSC5)cc4)C3)[n-]n2c(=O)c1C ZINC000100137679 557242105 /nfs/dbraw/zinc/24/21/05/557242105.db2.gz YATNVCTYVMOLDA-QGZVFWFLSA-N -1 0 438.553 3.566 40 0 IHABRM CO[C@H]1CC[C@H](C(=O)N[C@@H](Cc2cc(=O)[nH]c(-c3cccnc3)n2)c2ccccc2)CC1 ZINC000100221313 557248948 /nfs/dbraw/zinc/24/89/48/557248948.db2.gz WSGVWDDSZXACBF-BWAGFHJFSA-N -1 0 432.524 3.849 40 0 IHABRM CC(C)[N@@H+]1CCc2c(nc3cc([C@@H]4CCCCN4C(=O)c4cccc(F)c4)[n-]n3c2=O)C1 ZINC000100234050 557252055 /nfs/dbraw/zinc/25/20/55/557252055.db2.gz VPCVHVHXQFCGIY-NRFANRHFSA-N -1 0 437.519 3.708 40 0 IHABRM O=C([O-])c1ccccc1[C@H]1[C@@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@H]2ON1c1ccccc1 ZINC000102740767 557306734 /nfs/dbraw/zinc/30/67/34/557306734.db2.gz VARXRXVMXBPTGE-ACRUOGEOSA-N -1 0 432.407 3.575 40 0 IHABRM Cc1ccc([C@H](C)[N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)c(C)c1 ZINC000222983138 557411411 /nfs/dbraw/zinc/41/14/11/557411411.db2.gz QUZXIFSUOVIJEN-HNNXBMFYSA-N -1 0 430.555 3.755 40 0 IHABRM O=C(NC[C@@H]1CCCO1)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000014870428 557454219 /nfs/dbraw/zinc/45/42/19/557454219.db2.gz LGESYFJUDLDPGJ-ZDUSSCGKSA-N -1 0 429.325 3.703 40 0 IHABRM CCCCc1cc(=O)oc2cc(C)cc(OCC(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)c12 ZINC000100762820 557455172 /nfs/dbraw/zinc/45/51/72/557455172.db2.gz RCJINVKJESWGOW-CALCHBBNSA-N -1 0 429.513 3.830 40 0 IHABRM Cc1sc(NC(=O)[C@H]2[C@H]3CC[C@H](O3)[C@@H]2C(=O)[O-])c(C(N)=O)c1-c1ccc(C(C)C)cc1 ZINC000004199774 557532453 /nfs/dbraw/zinc/53/24/53/557532453.db2.gz UEFMHVVECHMYPR-FZCLSBEQSA-N -1 0 442.537 3.763 40 0 IHABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2ccccc2Cl)s1)c1ccccc1Cl ZINC000224168694 557569768 /nfs/dbraw/zinc/56/97/68/557569768.db2.gz VHNOARCJHZJZJK-UHFFFAOYSA-N -1 0 429.310 3.898 40 0 IHABRM CCc1ccc(OCCNC(=O)c2ccc([N-]S(=O)(=O)c3cccs3)cc2)cc1 ZINC000224238819 557579649 /nfs/dbraw/zinc/57/96/49/557579649.db2.gz DOUDCPRGHAYAJU-UHFFFAOYSA-N -1 0 430.551 3.920 40 0 IHABRM O=C1NC(=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)N1c1cccc(Cl)c1 ZINC000027904660 557594194 /nfs/dbraw/zinc/59/41/94/557594194.db2.gz CPDKHAIVIIJFCV-WLRTZDKTSA-N -1 0 438.621 3.814 40 0 IHABRM O=C(Nc1nnc(S(=O)(=O)[N-]Cc2ccc(Cl)cc2)s1)c1ccccc1Cl ZINC000225449468 557724153 /nfs/dbraw/zinc/72/41/53/557724153.db2.gz DFGHVRXNJAQSAM-UHFFFAOYSA-N -1 0 443.337 3.576 40 0 IHABRM O=C(Nc1nnc(S(=O)(=O)[N-]Cc2ccc(Cl)cc2Cl)s1)c1ccccc1 ZINC000225452284 557724447 /nfs/dbraw/zinc/72/44/47/557724447.db2.gz SUBWVXLOJFVGCJ-UHFFFAOYSA-N -1 0 443.337 3.576 40 0 IHABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-][C@@H](C)c3cc(C)ccc3C)s2)cc1 ZINC000225564977 557743217 /nfs/dbraw/zinc/74/32/17/557743217.db2.gz IEIXRCJTCHVKAZ-HNNXBMFYSA-N -1 0 430.555 3.755 40 0 IHABRM CC(C)n1c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)NC(C)(C)C)cc2sc1=O ZINC000225714257 557767557 /nfs/dbraw/zinc/76/75/57/557767557.db2.gz FPZJXZBEUYQPEU-UHFFFAOYSA-N -1 0 447.582 3.973 40 0 IHABRM CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3nnc(-c4ccc(Cl)cc4)s3)ccc21 ZINC000225872048 557787533 /nfs/dbraw/zinc/78/75/33/557787533.db2.gz MCYKKPKBXLCIAZ-UHFFFAOYSA-N -1 0 434.930 3.568 40 0 IHABRM O=C(COc1ccc(-c2cc3ccccc3c(=O)o2)cc1)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000256027958 568663008 /nfs/dbraw/zinc/66/30/08/568663008.db2.gz LTWPMIAZKNQCEJ-JOCHJYFZSA-N -1 0 443.455 3.651 40 0 IHABRM CC[C@H](O)Cn1nc(-c2cc(C(=O)[O-])ccc2OC)cc1-c1cccc(OC)c1OC ZINC000257297359 568709989 /nfs/dbraw/zinc/70/99/89/568709989.db2.gz RGYBTLLRRQIYHM-HNNXBMFYSA-N -1 0 426.469 3.712 40 0 IHABRM CC[C@@H](O)Cn1nc(-c2cc(C(=O)[O-])ccc2OC)cc1-c1cccc(OC)c1OC ZINC000257297360 568710168 /nfs/dbraw/zinc/71/01/68/568710168.db2.gz RGYBTLLRRQIYHM-OAHLLOKOSA-N -1 0 426.469 3.712 40 0 IHABRM CC[C@H](O)Cn1nc(-c2cc(CC(=O)[O-])ccc2OC)cc1-c1cccc(OC)c1OC ZINC000257320557 568720212 /nfs/dbraw/zinc/72/02/12/568720212.db2.gz VXIPQRRURSFSBP-INIZCTEOSA-N -1 0 440.496 3.641 40 0 IHABRM Cc1ccc(C)c(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCC(=O)[O-])n2)c1 ZINC000328993728 568808670 /nfs/dbraw/zinc/80/86/70/568808670.db2.gz JAKCLWIKLPWTHX-UHFFFAOYSA-N -1 0 432.402 3.743 40 0 IHABRM O=c1[n-][nH]c(=O)c2c1nc(SCc1ccc(Br)cc1)n2Cc1ccccc1 ZINC000001598438 568950857 /nfs/dbraw/zinc/95/08/57/568950857.db2.gz SFKPFZRSKKTVJP-UHFFFAOYSA-N -1 0 443.326 3.516 40 0 IHABRM O=C([O-])c1ccccc1NC(=O)Cn1nc(C2CCCCC2)n(-n2cccc2)c1=S ZINC000016778011 569162059 /nfs/dbraw/zinc/16/20/59/569162059.db2.gz JCDBEUHJIFELTL-UHFFFAOYSA-N -1 0 425.514 3.912 40 0 IHABRM C[C@]12C[C@H](CC(C)(C)C1)[N@@H+]([C@@H](C(=O)[O-])c1c[nH]c3cc(NC(=O)/C=C/C(=O)[O-])ccc31)C2 ZINC000217936885 569179919 /nfs/dbraw/zinc/17/99/19/569179919.db2.gz OGOIDEGCILKTIU-KAKMSODBSA-N -1 0 439.512 3.774 40 0 IHABRM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCCCC2)c1 ZINC000026115786 569242335 /nfs/dbraw/zinc/24/23/35/569242335.db2.gz VWOGMPRTEGHUCT-UHFFFAOYSA-N -1 0 448.566 3.622 40 0 IHABRM COc1cc(/C=C/C(=O)NCC(=O)[O-])cc(Br)c1OCc1cccc(C)c1 ZINC000062715491 569288536 /nfs/dbraw/zinc/28/85/36/569288536.db2.gz VQEBTXZWEHEIFU-VOTSOKGWSA-N -1 0 434.286 3.559 40 0 IHABRM COc1cc(/C=C/C(=O)NCC(=O)[O-])cc(Br)c1OCc1ccc(C)cc1 ZINC000062715527 569288652 /nfs/dbraw/zinc/28/86/52/569288652.db2.gz PYZVCGWAQWZBFB-BQYQJAHWSA-N -1 0 434.286 3.559 40 0 IHABRM CC(=O)c1ccc(NS(=O)(=O)c2cccc(C(=O)Nc3cccc(C(=O)[O-])c3)c2)cc1 ZINC000012380161 518385109 /nfs/dbraw/zinc/38/51/09/518385109.db2.gz KMDVUJHOMDWTAV-UHFFFAOYSA-N -1 0 438.461 3.641 40 0 IHABRM CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000020458139 523053326 /nfs/dbraw/zinc/05/33/26/523053326.db2.gz SPJAYWTWBDSSRS-HXUWFJFHSA-N -1 0 441.509 3.687 40 0 IHABRM COc1ccc(Br)cc1/C=C/C(=O)NC(=S)Nc1ccccc1C(=O)[O-] ZINC000017099391 523489370 /nfs/dbraw/zinc/48/93/70/523489370.db2.gz CAUUZYBQQVLAMA-RMKNXTFCSA-N -1 0 435.299 3.682 40 0 IHABRM O=C([O-])CN1C(=O)N/C(=C/c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O ZINC000408593416 555959303 /nfs/dbraw/zinc/95/93/03/555959303.db2.gz PNTNFGNJQPMKHZ-REZTVBANSA-N -1 0 444.274 3.974 40 0 IHABRM COc1cc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCCC3)c2)c(OC)cc1Cl ZINC000408601374 555969879 /nfs/dbraw/zinc/96/98/79/555969879.db2.gz GDOJLJLFWYXGGK-UHFFFAOYSA-N -1 0 438.933 3.702 40 0 IHABRM Cc1nnc(S/C(=C\c2cc(Cl)cc(I)c2O)C(=O)[O-])o1 ZINC000408632033 556004006 /nfs/dbraw/zinc/00/40/06/556004006.db2.gz DHHCOLIFOJLOAT-OQFOIZHKSA-N -1 0 438.630 3.559 40 0 IHABRM O=C([O-])C(=Cc1ccc(N2CCOCC2)o1)Sc1n[nH]c(-c2ccc(Cl)cc2)n1 ZINC000408633594 556008456 /nfs/dbraw/zinc/00/84/56/556008456.db2.gz KRMFBVBKJDZIQU-PTNGSMBKSA-N -1 0 432.889 3.773 40 0 IHABRM COc1ccccc1/C=C/C(=O)Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000006025241 556072940 /nfs/dbraw/zinc/07/29/40/556072940.db2.gz XDDJUQXOKHAUTA-MDWZMJQESA-N -1 0 438.509 3.555 40 0 IHABRM CC1=C2[C@H](C[C@H]1c1ccoc1)O[C@@H]1[C@@H](O)[C@H]3C(C)=CCC(=O)[C@@]3(C)[C@@H](CC(=O)[O-])[C@@]21C ZINC000008618850 556193287 /nfs/dbraw/zinc/19/32/87/556193287.db2.gz WLPQYBOZJVUQFL-DGDNQIFBSA-N -1 0 426.509 3.864 40 0 IHABRM CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Nc1cccc(C(F)(F)F)c1)C(=O)[O-] ZINC000016575052 556615863 /nfs/dbraw/zinc/61/58/63/556615863.db2.gz KFSFYAHTWGOIFD-HOTGVXAUSA-N -1 0 431.455 3.857 40 0 IHABRM COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H](C(=O)[O-])[C@H]2C(=O)c2ccc(F)cc2)cc1 ZINC000032597762 556808592 /nfs/dbraw/zinc/80/85/92/556808592.db2.gz LZNDVARHFAXPRW-DAYGRLMNSA-N -1 0 445.493 3.774 40 0 IHABRM CCOc1ccc(NC(=O)CSc2nc([O-])cc(=O)n2-c2cccc(Cl)c2)cc1 ZINC000408894680 556880386 /nfs/dbraw/zinc/88/03/86/556880386.db2.gz KJUFJTITCSXCLD-UHFFFAOYSA-N -1 0 431.901 3.721 40 0 IHABRM CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Br)c1OCc1cccc(C)c1 ZINC000409041966 556929544 /nfs/dbraw/zinc/92/95/44/556929544.db2.gz LOKYRQFYCUFJFT-CXUHLZMHSA-N -1 0 431.286 3.916 40 0 IHABRM CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000409046144 556930593 /nfs/dbraw/zinc/93/05/93/556930593.db2.gz JBHZGFTWGIEOFP-OVCLIPMQSA-N -1 0 435.249 3.746 40 0 IHABRM CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)ccc1OCc1ccc(F)cc1 ZINC000409139883 556971591 /nfs/dbraw/zinc/97/15/91/556971591.db2.gz BZVKZERNZUULBO-VCHYOVAHSA-N -1 0 431.441 3.924 40 0 IHABRM CCc1ccccc1O[C@H](C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccc(C)n2)cc1 ZINC000020041589 556971896 /nfs/dbraw/zinc/97/18/96/556971896.db2.gz MHBFATRJVCJPML-MRXNPFEDSA-N -1 0 440.525 3.554 40 0 IHABRM COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)c1cccc(I)c1 ZINC000020137917 556988656 /nfs/dbraw/zinc/98/86/56/556988656.db2.gz QMGURWNIYKUWGR-UHFFFAOYSA-N -1 0 431.613 3.904 40 0 IHABRM COc1cccc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)c1O[C@@H](C)C(=O)[O-] ZINC000409235013 557026176 /nfs/dbraw/zinc/02/61/76/557026176.db2.gz ANBALORDJPPZLB-NJPLLEPOSA-N -1 0 431.441 3.923 40 0 IHABRM O=C([O-])c1ccc(CN(Cc2ccccc2)C(=O)c2ncn(-c3cccc(F)c3)n2)cc1 ZINC000585091752 557032259 /nfs/dbraw/zinc/03/22/59/557032259.db2.gz IZPFUMZPWRICQK-UHFFFAOYSA-N -1 0 430.439 3.947 40 0 IHABRM O=C(OC1=C([O-])N(c2ccccc2Cl)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409277661 557041737 /nfs/dbraw/zinc/04/17/37/557041737.db2.gz BNSJBFOILIRLPK-PMACEKPBSA-N -1 0 449.846 3.664 40 0 IHABRM O=C(OC1=C([O-])N(c2ccccc2Cl)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409277659 557041786 /nfs/dbraw/zinc/04/17/86/557041786.db2.gz BNSJBFOILIRLPK-BGYRXZFFSA-N -1 0 449.846 3.664 40 0 IHABRM CC[C@H](Oc1ccc(F)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000216457334 557147006 /nfs/dbraw/zinc/14/70/06/557147006.db2.gz DVXJAVKMTHDTAA-FQEVSTJZSA-N -1 0 429.473 3.818 40 0 IHABRM CCOc1cccc(C(=O)NC(=S)[N-]n2c(CC)nnc2SCc2ccccc2)c1 ZINC000009142234 557182117 /nfs/dbraw/zinc/18/21/17/557182117.db2.gz PNCBVKOZQKXHDA-UHFFFAOYSA-N -1 0 441.582 3.790 40 0 IHABRM Cc1[n-]n(-c2nc3ccccc3[nH]2)c(=O)c1[C@H]1CC(=O)N(c2cccc(Cl)c2C)C1=O ZINC000100069178 557239660 /nfs/dbraw/zinc/23/96/60/557239660.db2.gz COIHNEYDOVLHLC-CYBMUJFWSA-N -1 0 435.871 3.772 40 0 IHABRM CC(C)OC(=O)c1cc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])cc(C(=O)OC(C)C)c1 ZINC000008454427 557276925 /nfs/dbraw/zinc/27/69/25/557276925.db2.gz FJKZTTSZCFHTJP-CFGMGRTJSA-N -1 0 431.485 3.502 40 0 IHABRM Cc1c(O[C@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)ccc2c3c(c(=O)oc12)CCCC3 ZINC000101240819 557300257 /nfs/dbraw/zinc/30/02/57/557300257.db2.gz KKIRUQQQAGIULB-ZACQAIPSSA-N -1 0 441.524 3.755 40 0 IHABRM O=C(Nc1ccc(F)cc1)C(=O)C(=C([O-])c1ccccc1F)[C@H]1OC(=O)c2ccccc21 ZINC000102954123 557310684 /nfs/dbraw/zinc/31/06/84/557310684.db2.gz ZYJQFBBLXRBNSA-UGKGYDQZSA-N -1 0 435.382 3.883 40 0 IHABRM CCOc1ccc(C(=O)N2c3ccc(S(=O)(=O)[N-]c4nccs4)cc3C[C@@H]2C)cc1 ZINC000223378454 557465126 /nfs/dbraw/zinc/46/51/26/557465126.db2.gz SENPFVQNQFQAIU-AWEZNQCLSA-N -1 0 443.550 3.934 40 0 IHABRM CC(C)CC(=O)NC(=S)Nc1c(Br)cc(Br)cc1C(=O)[O-] ZINC000016575025 557474419 /nfs/dbraw/zinc/47/44/19/557474419.db2.gz IGOVZDFALGTTIR-UHFFFAOYSA-N -1 0 438.141 3.769 40 0 IHABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC2CCCCC2)cc1NC(C)=O ZINC000223787277 557513178 /nfs/dbraw/zinc/51/31/78/557513178.db2.gz JZOCSDSVCQYQRJ-UHFFFAOYSA-N -1 0 445.541 3.517 40 0 IHABRM COC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCCCC2)ccc1C ZINC000223823238 557517396 /nfs/dbraw/zinc/51/73/96/557517396.db2.gz JQYGFDJBQMXXQG-UHFFFAOYSA-N -1 0 430.526 3.599 40 0 IHABRM CCOC(=O)c1c([N-]S(=O)(=O)c2cc(C(=O)OC)ccc2C)sc2c1CCCC2 ZINC000223869587 557523325 /nfs/dbraw/zinc/52/33/25/557523325.db2.gz CQUNULBLEDCNTI-UHFFFAOYSA-N -1 0 437.539 3.699 40 0 IHABRM Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NCCOc2ccc(F)cc2)cc1 ZINC000223935350 557531128 /nfs/dbraw/zinc/53/11/28/557531128.db2.gz BNUNCAHRSBCLHH-UHFFFAOYSA-N -1 0 428.485 3.744 40 0 IHABRM CCOc1cccc([N-]S(=O)(=O)c2nnc(NC(=O)c3ccc(Cl)cc3)s2)c1 ZINC000223977866 557538156 /nfs/dbraw/zinc/53/81/56/557538156.db2.gz JDJCQNHXCHEMTL-UHFFFAOYSA-N -1 0 438.918 3.643 40 0 IHABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccccc3)cc2)c(OC)c1 ZINC000224521489 557616024 /nfs/dbraw/zinc/61/60/24/557616024.db2.gz LFAJSMAOGMTGPM-UHFFFAOYSA-N -1 0 442.493 3.522 40 0 IHABRM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)c2ccccc2)c(OC)c1 ZINC000028206615 557646429 /nfs/dbraw/zinc/64/64/29/557646429.db2.gz ZTYGEKFLXBVECR-UHFFFAOYSA-N -1 0 438.505 3.708 40 0 IHABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(OCc3ccccc3)cc2)s1 ZINC000224843305 557657788 /nfs/dbraw/zinc/65/77/88/557657788.db2.gz ATEDIFCOEYHCEK-UHFFFAOYSA-N -1 0 446.554 3.903 40 0 IHABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC(C)(C)C)cc1NC(C)=O ZINC000225039846 557681798 /nfs/dbraw/zinc/68/17/98/557681798.db2.gz KJUWNFBFLWOFRB-UHFFFAOYSA-N -1 0 435.571 3.696 40 0 IHABRM CSc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)N2CCCCC2)cc1NC(C)=O ZINC000225115663 557688925 /nfs/dbraw/zinc/68/89/25/557688925.db2.gz PUQVEORTDAGTJA-UHFFFAOYSA-N -1 0 447.582 3.794 40 0 IHABRM CSc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccc(C)cc3)s2)cc1NC(C)=O ZINC000225600910 557749714 /nfs/dbraw/zinc/74/97/14/557749714.db2.gz NOMXUDFNNQXJST-UHFFFAOYSA-N -1 0 434.568 3.995 40 0 IHABRM O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1sc2c(c1C(=O)NCc1ccco1)CCCC2 ZINC000225774188 557775780 /nfs/dbraw/zinc/77/57/80/557775780.db2.gz SISLPRPSHIFJOM-GGNLRSJOSA-N -1 0 440.521 3.611 40 0 IHABRM 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 560035921 /nfs/dbraw/zinc/03/59/21/560035921.db2.gz HDMBFAOOJCPAHR-VPFGKCKRSA-N -1 0 438.948 3.726 40 0 biogenic,in-vitro IHABRM O=C([O-])c1ccc(-n2cccc2[C@@H]2[C@H](c3ccccn3)NC(=S)N2C[C@H]2CCCO2)cc1 ZINC000260927033 568630748 /nfs/dbraw/zinc/63/07/48/568630748.db2.gz XVXOXQSUVIXLPC-BVYCBKJFSA-N -1 0 448.548 3.722 40 0 IHABRM COc1ccc(Nc2ncccc2C(=O)N(CC(=O)[O-])Cc2cccc(F)c2F)cc1 ZINC000257229095 568678594 /nfs/dbraw/zinc/67/85/94/568678594.db2.gz FWQVNKWZDSIUDR-UHFFFAOYSA-N -1 0 427.407 3.839 40 0 IHABRM O=C([O-])c1cc(Cl)ccc1OCC(=O)N(CCCn1ccnc1)Cc1ccc(F)cc1 ZINC000257310064 568715442 /nfs/dbraw/zinc/71/54/42/568715442.db2.gz UDNJFTTVXDCXEI-UHFFFAOYSA-N -1 0 445.878 3.872 40 0 IHABRM CC(=O)c1ccc(N2C(=O)c3ccc(C(=O)Oc4ccc(C(=O)[O-])cc4)cc3C2=O)cc1 ZINC000000825451 568897710 /nfs/dbraw/zinc/89/77/10/568897710.db2.gz NMUGGKJRVPPRIF-UHFFFAOYSA-N -1 0 429.384 3.607 40 0 IHABRM CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OC)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000010130847 569221616 /nfs/dbraw/zinc/22/16/16/569221616.db2.gz JQZUPTGJKVDPKI-OQLLNIDSSA-N -1 0 430.913 3.751 40 0 IHABRM COc1cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)ccc1OCc1ccc(C(=O)[O-])o1 ZINC000033439016 569244126 /nfs/dbraw/zinc/24/41/26/569244126.db2.gz QDMSQAQBIIQCNC-WQRHYEAKSA-N -1 0 448.431 3.658 40 0 IHABRM O=C([O-])CCSc1nc2ccc(N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)cc2s1 ZINC000144554012 569255055 /nfs/dbraw/zinc/25/50/55/569255055.db2.gz KLJPPLJYTQLFIK-UHFFFAOYSA-N -1 0 429.435 3.572 40 0 IHABRM C/C(=C\C(=O)Nc1ccc(SCC(=O)Nc2c(F)c(F)cc(F)c2F)cc1)C(=O)[O-] ZINC000211519877 569255924 /nfs/dbraw/zinc/25/59/24/569255924.db2.gz OIWXVJBLCQQRHS-RMKNXTFCSA-N -1 0 442.390 3.943 40 0 IHABRM CC(C)(C)OC(=O)N1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)(C(=O)[O-])C1 ZINC000149331254 569258869 /nfs/dbraw/zinc/25/88/69/569258869.db2.gz SOWFLOZLSQWFTE-UHFFFAOYSA-N -1 0 438.480 3.599 40 0 IHABRM O=C1N[C@@H](c2ccc(Br)cc2)C(=C([O-])c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000009030195 569293001 /nfs/dbraw/zinc/29/30/01/569293001.db2.gz CELBTHLFXVNITK-SLEUVZQESA-N -1 0 449.248 3.615 40 0 IHABRM CCOC(=O)c1c([N-]S(=O)(=O)c2ccc(NC(=O)OC)cc2)sc2c1CCCC2 ZINC000003127929 569440592 /nfs/dbraw/zinc/44/05/92/569440592.db2.gz CBUBFXNBDMVMOP-UHFFFAOYSA-N -1 0 438.527 3.783 40 0 IHABRM CCc1ccccc1O[C@@H](C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000020490862 521925316 /nfs/dbraw/zinc/92/53/16/521925316.db2.gz JIZLRELGFYAXDQ-INIZCTEOSA-N -1 0 425.510 3.851 40 0 IHABRM CC[C@H](Oc1cc(C)ccc1C)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000020456839 522869083 /nfs/dbraw/zinc/86/90/83/522869083.db2.gz ZFBSRQQCNWIXLJ-IBGZPJMESA-N -1 0 440.525 3.690 40 0 IHABRM Cc1nn(C[C@H](C)C(=O)N2CCC(c3cc4nc(C)c(C)c(=O)n4[n-]3)CC2)c(C)c1Cl ZINC000012134095 526285143 /nfs/dbraw/zinc/28/51/43/526285143.db2.gz JFFQYXDHUFXWJE-LBPRGKRZSA-N -1 0 444.967 3.561 40 0 IHABRM O=C([O-])CNc1ncc(-c2nnnn2-c2ccc(Cl)cc2)c(-c2ccccc2Cl)n1 ZINC000016450565 527614318 /nfs/dbraw/zinc/61/43/18/527614318.db2.gz GNVYVQQLRGMAEJ-UHFFFAOYSA-N -1 0 442.266 3.590 40 0 IHABRM COc1cccc(NC(=O)C(=O)Nn2c(CCC(=O)[O-])ccc2-c2ccc(Cl)cc2)c1 ZINC000408562397 555905681 /nfs/dbraw/zinc/90/56/81/555905681.db2.gz PMGMQHJPUSCUSQ-UHFFFAOYSA-N -1 0 441.871 3.543 40 0 IHABRM COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc4c(c3)OCO4)C(=O)[O-])o2)c1 ZINC000408633062 556007281 /nfs/dbraw/zinc/00/72/81/556007281.db2.gz LGQUWBNZTISXJP-FMQZQXMHSA-N -1 0 428.422 3.700 40 0 IHABRM CC(C)=C1[C@@H]2CC[C@H]1[C@@H](C(=O)[O-])[C@@H]2C(=O)Nc1sccc1C(=O)NCc1ccco1 ZINC000013323996 556502700 /nfs/dbraw/zinc/50/27/00/556502700.db2.gz IEZTXZCSFNOOQM-MJSCVDMRSA-N -1 0 428.510 3.903 40 0 IHABRM Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)c1 ZINC000030856491 556510063 /nfs/dbraw/zinc/51/00/63/556510063.db2.gz KIEQPRNTLVZSPC-QGZVFWFLSA-N -1 0 440.525 3.609 40 0 IHABRM C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000030866649 556512400 /nfs/dbraw/zinc/51/24/00/556512400.db2.gz JBEBEBDVSGZXCT-AWEZNQCLSA-N -1 0 431.901 3.942 40 0 IHABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)COc2ccccc2F)cc1 ZINC000015437356 556527571 /nfs/dbraw/zinc/52/75/71/556527571.db2.gz CSBKBDMUUVYLTH-UHFFFAOYSA-N -1 0 430.457 3.653 40 0 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CCCn1c2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)NCC(C)C)cc2sc1=O ZINC000225725289 557769109 /nfs/dbraw/zinc/76/91/09/557769109.db2.gz UJHCQXFLLBXKAP-UHFFFAOYSA-N -1 0 447.582 3.660 40 0 IHABRM O=C([O-])c1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 ZINC000015675038 560095836 /nfs/dbraw/zinc/09/58/36/560095836.db2.gz JCAUKNIZMJDYBG-WBVHZDCISA-N -1 0 449.385 3.641 40 0 biogenic,in-vitro IHABRM COc1cccc(N2[C@H]3CCCN(C(=O)c4cccc(OCC(=O)[O-])c4)[C@H]3CC2(C)C)c1 ZINC000257311230 568716049 /nfs/dbraw/zinc/71/60/49/568716049.db2.gz UINHXXNISDUOHQ-VXKWHMMOSA-N -1 0 438.524 3.821 40 0 IHABRM COc1ccc(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2Br)cc1Cl ZINC000085342883 569170030 /nfs/dbraw/zinc/17/00/30/569170030.db2.gz JHJXCKSKSKFVEM-UHFFFAOYSA-N -1 0 443.706 3.936 40 0 IHABRM Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000142076278 569254874 /nfs/dbraw/zinc/25/48/74/569254874.db2.gz GRLMWDJCAXYVJS-MTJSOVHGSA-N -1 0 429.501 3.871 40 0 IHABRM Cc1ccc(N2C(=O)[C@H]3ON(c4ccccc4)[C@@H](c4ccc(C(=O)[O-])cc4)[C@@H]3C2=O)cc1 ZINC000009307236 569295226 /nfs/dbraw/zinc/29/52/26/569295226.db2.gz OQASDXQACGOCDP-FKBYEOEOSA-N -1 0 428.444 3.744 40 0 IHABRM COc1ccc2c(c1)CCN=C2C[C@H]1CN(C(=O)c2cccs2)CC[C@H]1CC(=O)[O-] ZINC000049590462 291371888 /nfs/dbraw/zinc/37/18/88/291371888.db2.gz JHWBXOHNLMCPGI-RDJZCZTQSA-N -1 0 426.538 3.745 40 0 biogenic,in-vitro IHABRM C[C@@H](NC(=O)NC1(c2ccccc2)CCOCC1)c1onc(-c2cccnc2)c1C(=O)[O-] ZINC000096297081 291372722 /nfs/dbraw/zinc/37/27/22/291372722.db2.gz NOKBGAXTGJKGRW-OAHLLOKOSA-N -1 0 436.468 3.501 40 0 biogenic,in-vitro IHABRM CC[C@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000020458140 522887019 /nfs/dbraw/zinc/88/70/19/522887019.db2.gz SPJAYWTWBDSSRS-FQEVSTJZSA-N -1 0 441.509 3.687 40 0 IHABRM Cc1ccc(C)c(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)c1 ZINC000020492668 524183508 /nfs/dbraw/zinc/18/35/08/524183508.db2.gz OGSKUBICYBMNLB-QGZVFWFLSA-N -1 0 425.510 3.905 40 0 IHABRM C[C@@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000020493720 525940323 /nfs/dbraw/zinc/94/03/23/525940323.db2.gz CMPJVNNDDIHVJZ-CQSZACIVSA-N -1 0 431.901 3.942 40 0 IHABRM COc1ccc(-c2ccc(CCC(=O)[O-])n2NC(=O)C(=O)Nc2ccc(C)c(C)c2)cc1 ZINC000408563023 555906807 /nfs/dbraw/zinc/90/68/07/555906807.db2.gz SXZNCQCBZDFFBT-UHFFFAOYSA-N -1 0 435.480 3.507 40 0 IHABRM Cc1ccc(COc2c(Cl)cc(/C=C3/NC(=O)N(CC(=O)[O-])C3=O)cc2Cl)cc1 ZINC000408595098 555961425 /nfs/dbraw/zinc/96/14/25/555961425.db2.gz VPCNTNSRDWTPEM-LZYBPNLTSA-N -1 0 435.263 3.858 40 0 IHABRM CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccccc2Oc2ccccc2)cc1 ZINC000408602715 555971744 /nfs/dbraw/zinc/97/17/44/555971744.db2.gz IVPKVIGAEKKMEI-INIZCTEOSA-N -1 0 426.494 3.793 40 0 IHABRM O=C([O-])CC[C@H](c1ccc(F)cc1)N1CCN(C(=O)c2cccc(Br)c2)CC1 ZINC000408611585 555976976 /nfs/dbraw/zinc/97/69/76/555976976.db2.gz UBMKIDMTIIAIGO-LJQANCHMSA-N -1 0 449.320 3.952 40 0 IHABRM Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)NCCCn3ccnc3)ccc2Cl)c1 ZINC000408622907 555991738 /nfs/dbraw/zinc/99/17/38/555991738.db2.gz WUAFINGJZMXMRB-UHFFFAOYSA-N -1 0 446.960 3.774 40 0 IHABRM CCc1nc(SC(=Cc2cc(Br)cc(Br)c2O)C(=O)[O-])n[nH]1 ZINC000408630507 556001364 /nfs/dbraw/zinc/00/13/64/556001364.db2.gz AUIOFAYZAHJHMW-WTKPLQERSA-N -1 0 449.124 3.816 40 0 IHABRM CCCc1nc(SC(=Cc2cc(Br)c(OC)c(OC)c2)C(=O)[O-])n[nH]1 ZINC000408630713 556001651 /nfs/dbraw/zinc/00/16/51/556001651.db2.gz CEVRNXYCWNYTOX-WQLSENKSSA-N -1 0 428.308 3.755 40 0 IHABRM CCOc1cc(C=C(Sc2n[nH]c(CC)n2)C(=O)[O-])cc(Br)c1OC ZINC000408631840 556003655 /nfs/dbraw/zinc/00/36/55/556003655.db2.gz MCZXMDHAWRDRFZ-WQLSENKSSA-N -1 0 428.308 3.755 40 0 IHABRM CC(C)[C@@H](C(=O)[O-])N1C(=O)[C@H]2[C@H](C1=O)C1(Cl)c3ccccc3C2(Cl)c2ccccc21 ZINC000408655613 556034062 /nfs/dbraw/zinc/03/40/62/556034062.db2.gz LDKRLNJEUICCCF-UIHBLGAPSA-N -1 0 444.314 3.689 40 0 IHABRM COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](O)C(=O)[O-])cc1 ZINC000008700648 556200836 /nfs/dbraw/zinc/20/08/36/556200836.db2.gz IFDXMBNAVMBYJI-GOTSBHOMSA-N -1 0 433.460 3.721 40 0 IHABRM CCOC(=O)c1sc(Nc2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)nc1C ZINC000016778848 556640667 /nfs/dbraw/zinc/64/06/67/556640667.db2.gz JTKKIOWIBZWFRN-UHFFFAOYSA-N -1 0 447.542 3.579 40 0 IHABRM CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000044880517 556674225 /nfs/dbraw/zinc/67/42/25/556674225.db2.gz ADWZUKWBMYIZLP-HXUWFJFHSA-N -1 0 441.509 3.687 40 0 IHABRM C[C@@]1(O)C[C@H](c2ccccc2)C[C@H](O)CCC[C@H]1CNC(=O)c1cccc(C(=O)[O-])c1 ZINC000257298136 556717031 /nfs/dbraw/zinc/71/70/31/556717031.db2.gz RKISPMOEFOYNGY-WTEVXDJOSA-N -1 0 425.525 3.591 40 0 IHABRM CCOc1cc(/C=C2\S[C@H](Nc3ccc(CC)cc3)NC2=O)ccc1OCC(=O)[O-] ZINC000408780434 556854320 /nfs/dbraw/zinc/85/43/20/556854320.db2.gz YIUQAQSXTRQSRD-BHSBJAHRSA-N -1 0 428.510 3.711 40 0 IHABRM CCCCN1C(=O)S/C(=C\c2cc(OC)c(OCC(=O)[O-])cc2Br)C1=O ZINC000409061268 556943294 /nfs/dbraw/zinc/94/32/94/556943294.db2.gz YVEUGXOCKIZTIK-AUWJEWJLSA-N -1 0 444.303 3.758 40 0 IHABRM CCOc1cc(/C=C2/NC(=O)N(Cc3cccc(C)c3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000409229392 557015894 /nfs/dbraw/zinc/01/58/94/557015894.db2.gz OLLFVBXSVMJCFY-RQZCQDPDSA-N -1 0 444.871 3.603 40 0 IHABRM CCc1ccccc1N1C(=O)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)=C1[O-] ZINC000409299966 557055385 /nfs/dbraw/zinc/05/53/85/557055385.db2.gz WKDXIXKNGFMCFS-FGZHOGPDSA-N -1 0 443.455 3.573 40 0 IHABRM C[C@@H](Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101216675 557077717 /nfs/dbraw/zinc/07/77/17/557077717.db2.gz QKRZEZBFCPKTNX-MCIONIFRSA-N -1 0 447.915 3.710 40 0 IHABRM O=C([O-])CCCC(=O)N[C@@H]1CCC[C@@H](Oc2ccc(F)cc2Oc2ccccc2)[C@@H]1O ZINC000585262360 557201946 /nfs/dbraw/zinc/20/19/46/557201946.db2.gz ZHAXGNQWTVJOGG-LYHRCORUSA-N -1 0 431.460 3.650 40 0 IHABRM CC(=O)N1CCc2nc3cc([C@@H]4CCCCN4Cc4ccccc4Cl)[n-]n3c(=O)c2C1 ZINC000100242879 557254551 /nfs/dbraw/zinc/25/45/51/557254551.db2.gz GPROZQLTKAFHHJ-NRFANRHFSA-N -1 0 439.947 3.720 40 0 IHABRM O=C(CN1C(=O)S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C1=O)NCc1ccco1 ZINC000409199461 557323757 /nfs/dbraw/zinc/32/37/57/557323757.db2.gz CXCYTLNSQJSCCS-MLPAPPSSSA-N -1 0 427.265 3.645 40 0 IHABRM CCCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)ccc12 ZINC000100764998 557455084 /nfs/dbraw/zinc/45/50/84/557455084.db2.gz YXDXKAPCDRCRNK-YESZJQIVSA-N -1 0 429.513 3.910 40 0 IHABRM O=C(COc1ccc2cc(-c3ccccc3)c(=O)oc2c1)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101900661 557457598 /nfs/dbraw/zinc/45/75/98/557457598.db2.gz XYKMEDUGXHOUKH-MAEOIBBWSA-N -1 0 435.476 3.846 40 0 IHABRM CCn1c2cc(Cl)c(S(=O)(=O)[N-]c3ccc(OC)c4ncccc34)cc2oc1=O ZINC000223366826 557463290 /nfs/dbraw/zinc/46/32/90/557463290.db2.gz PKEJPHFGAVABQX-UHFFFAOYSA-N -1 0 433.873 3.625 40 0 IHABRM CC(=O)O[C@H](C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000118923178 557494428 /nfs/dbraw/zinc/49/44/28/557494428.db2.gz UQDCTELYBPUWFG-KJEMLFHPSA-N -1 0 448.556 3.772 40 0 IHABRM O=C([O-])c1cc(NC(=S)NC(=O)COc2ccc(Br)cc2)ccc1Cl ZINC000019639170 557503545 /nfs/dbraw/zinc/50/35/45/557503545.db2.gz CYPSAKUTUMALJR-UHFFFAOYSA-N -1 0 443.706 3.693 40 0 IHABRM CCOC(=O)c1cc([N-]S(=O)(=O)c2cc(C(=O)OC)ccc2Cl)ccc1Cl ZINC000223842418 557519601 /nfs/dbraw/zinc/51/96/01/557519601.db2.gz RHOLNRLLOZOHQG-UHFFFAOYSA-N -1 0 432.281 3.758 40 0 IHABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)cc2)s1 ZINC000223889506 557525522 /nfs/dbraw/zinc/52/55/22/557525522.db2.gz JYCLLBIMNLNGAE-UHFFFAOYSA-N -1 0 438.918 3.562 40 0 IHABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cccc(F)c3)cc2)c(OC)c1 ZINC000224956367 557671192 /nfs/dbraw/zinc/67/11/92/557671192.db2.gz UGMIWBTZXSNOTD-UHFFFAOYSA-N -1 0 430.457 3.896 40 0 IHABRM COc1ccc([N-]S(=O)(=O)c2nnc(NC(=O)c3cccc(C)c3)s2)cc1Cl ZINC000225122672 557689754 /nfs/dbraw/zinc/68/97/54/557689754.db2.gz DUVNMQDSNKRFQJ-UHFFFAOYSA-N -1 0 438.918 3.562 40 0 IHABRM Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3ccc(OC(C)C)cc3)s2)c1 ZINC000225255011 557705577 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-1 0 442.515 3.676 40 0 IHABRM COc1ccccc1N1[C@H]2CCCN(C(=O)c3cccc(OCC(=O)[O-])c3)[C@H]2CC1(C)C ZINC000257228235 568678155 /nfs/dbraw/zinc/67/81/55/568678155.db2.gz FSYRPYTUCVJCFW-FPOVZHCZSA-N -1 0 438.524 3.821 40 0 IHABRM CCOc1ccc(CC(=O)N/N=C/c2cc(C)n(-c3ccc(CC(=O)[O-])cc3)c2C)cc1 ZINC000010315739 569222961 /nfs/dbraw/zinc/22/29/61/569222961.db2.gz UQNZCZYFHUIHBX-WGOQTCKBSA-N -1 0 433.508 3.813 40 0 IHABRM CSc1nnc(C)n1[N-]C(=S)NC(=O)C=Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000033603505 569244823 /nfs/dbraw/zinc/24/48/23/569244823.db2.gz BMDVQOIOGFYJAA-CSKARUKUSA-N -1 0 433.946 3.880 40 0 IHABRM CC(C)c1ccc(OCc2nnc(SCC(=O)Nc3ccc(C(=O)[O-])cc3)n2C)cc1 ZINC000033732219 569246188 /nfs/dbraw/zinc/24/61/88/569246188.db2.gz RXJLCSHJJAAZBA-UHFFFAOYSA-N -1 0 440.525 3.947 40 0 IHABRM CCOc1cc(/C=C2\SC(=O)N(c3ccccc3OC)C2=O)ccc1OCC(=O)[O-] ZINC000210460067 569255814 /nfs/dbraw/zinc/25/58/14/569255814.db2.gz SDUKXCNLBXMYSJ-WQRHYEAKSA-N -1 0 429.450 3.798 40 0 IHABRM CC(=O)Nc1ccc(NC(=O)[C@H](C)Sc2ccc(NC(=O)/C=C(\C)C(=O)[O-])cc2)cc1 ZINC000211518840 569255945 /nfs/dbraw/zinc/25/59/45/569255945.db2.gz URNYVXMPGAGPHS-FNDVETGQSA-N -1 0 441.509 3.734 40 0 IHABRM COc1cc(/C=C/C(=O)N[C@H](C)C(=O)[O-])cc(Br)c1OCc1ccc(C)cc1 ZINC000062715530 569288721 /nfs/dbraw/zinc/28/87/21/569288721.db2.gz BGJJUNBRJDPXBA-MYSGNRETSA-N -1 0 448.313 3.948 40 0 IHABRM O=C1N[C@@H](c2ccc(Br)cc2)C(=C([O-])c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000009030198 569292939 /nfs/dbraw/zinc/29/29/39/569292939.db2.gz CELBTHLFXVNITK-TYNCELHUSA-N -1 0 449.248 3.615 40 0 IHABRM O=C([O-])C[C@@H]1CCN(C(=O)c2ccc(F)cc2)C[C@@H]1CC1=NCCc2cc(F)ccc21 ZINC000049590579 291376034 /nfs/dbraw/zinc/37/60/34/291376034.db2.gz CAVFOKJYWHFGKR-WMZOPIPTSA-N -1 0 426.463 3.953 40 0 biogenic,in-vitro IHABRM C[C@H]1CN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CCN1C(=O)OC(C)(C)C ZINC000035636619 524666370 /nfs/dbraw/zinc/66/63/70/524666370.db2.gz UJHJOJIPEYCXDP-ZDUSSCGKSA-N -1 0 445.491 3.619 40 0 in-vitro IHABRM C[C@@H](Oc1cccc2ccccc21)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000022531845 525947117 /nfs/dbraw/zinc/94/71/17/525947117.db2.gz MLSNPXGOODZVOL-MRXNPFEDSA-N -1 0 448.504 3.837 40 0 IHABRM Cc1nccn1-c1ccc(CNC(=O)c2ccccc2[N-]S(=O)(=O)c2ccccc2)cc1 ZINC000020489732 527373265 /nfs/dbraw/zinc/37/32/65/527373265.db2.gz VLCQKYQRGQNSFN-UHFFFAOYSA-N -1 0 446.532 3.912 40 0 IHABRM CCCOc1cccc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2ccc(C)cc2)c1 ZINC000002866613 555847422 /nfs/dbraw/zinc/84/74/22/555847422.db2.gz IVOIDBVVNSDLPP-UEXGIBASSA-N -1 0 436.430 3.888 40 0 IHABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(O[C@@H](C)C(=O)NCC(C)C)cc1 ZINC000408601734 555970271 /nfs/dbraw/zinc/97/02/71/555970271.db2.gz GVYCFNZKYDDUHP-AWEZNQCLSA-N -1 0 440.949 3.689 40 0 IHABRM COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])ccc1OCc1ccc2c(c1)OCO2 ZINC000408632555 556006657 /nfs/dbraw/zinc/00/66/57/556006657.db2.gz RGWWQTWGOORPDI-OCKHKDLRSA-N -1 0 442.449 3.912 40 0 IHABRM COc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCCCC2)c1 ZINC000408693440 556099293 /nfs/dbraw/zinc/09/92/93/556099293.db2.gz UNSQUTGKISSGJZ-UHFFFAOYSA-N -1 0 438.933 3.784 40 0 IHABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCC(C)CC2)c1 ZINC000408706371 556112809 /nfs/dbraw/zinc/11/28/09/556112809.db2.gz HHLPWIDIUUTGLK-UHFFFAOYSA-N -1 0 432.542 3.685 40 0 IHABRM CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000009323612 556281332 /nfs/dbraw/zinc/28/13/32/556281332.db2.gz BVCIFLRNQUPTFD-MHWRWJLKSA-N -1 0 445.269 3.639 40 0 IHABRM CC[C@@H](Oc1cccc(OC)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1 ZINC000030848176 556507778 /nfs/dbraw/zinc/50/77/78/556507778.db2.gz SVAMWMALKVIURS-OAQYLSRUSA-N -1 0 441.509 3.687 40 0 IHABRM CCc1nn2c(nnc3c2ccn([C@@H](Cc2ccccc2)C(=O)[O-])c3=O)c1-c1ccccc1 ZINC000040388386 556636339 /nfs/dbraw/zinc/63/63/39/556636339.db2.gz NCMFMXVUMKRKRR-FQEVSTJZSA-N -1 0 439.475 3.537 40 0 IHABRM COc1ccc(OC)c([C@H]2c3c(O)n(-c4ccccc4)c(O)c3ON2c2ccccc2)c1 ZINC000101050468 556652736 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COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)oc21 ZINC000030865681 556511936 /nfs/dbraw/zinc/51/19/36/556511936.db2.gz VTZKFPXNRSPOQB-UHFFFAOYSA-N -1 0 438.465 3.593 40 0 IHABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(NC(=O)COc2ccccc2OC)cc1 ZINC000015437346 556527600 /nfs/dbraw/zinc/52/76/00/556527600.db2.gz IZIOCZAOVFDZOQ-UHFFFAOYSA-N -1 0 442.493 3.522 40 0 IHABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)CSCc3ccc(F)cc3)cc2)n1 ZINC000044947149 556683517 /nfs/dbraw/zinc/68/35/17/556683517.db2.gz IYAXNDPPTWCMKB-UHFFFAOYSA-N -1 0 446.529 3.597 40 0 IHABRM COc1cc(/C=C2\SC(Nc3ccc(Cl)cc3C)NC2=O)ccc1OCC(=O)[O-] ZINC000408804255 556860223 /nfs/dbraw/zinc/86/02/23/556860223.db2.gz DVIHEUPEBUDZOL-UHFFFAOYSA-N -1 0 433.893 3.883 40 0 IHABRM CCN(CC)c1ccc(NC(=O)CSc2nc([O-])cc(=O)n2-c2ccccc2)c(C)c1 ZINC000408891004 556879058 /nfs/dbraw/zinc/87/90/58/556879058.db2.gz JSWYAEKSROIWTQ-UHFFFAOYSA-N -1 0 438.553 3.824 40 0 IHABRM O=C([O-])c1ccccc1C(=O)Nc1ccc2nc(SCC(=O)NC3CC3)sc2c1 ZINC000408979869 556908690 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430.935 3.838 40 0 IHABRM O=C(Nc1nnc(S(=O)(=O)[N-]Cc2ccc(Cl)cc2)s1)c1ccc(Cl)cc1 ZINC000223736030 557507455 /nfs/dbraw/zinc/50/74/55/557507455.db2.gz AXRKCJDMAVTHOU-UHFFFAOYSA-N -1 0 443.337 3.576 40 0 IHABRM CCOc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2C)cc1Br ZINC000020152970 557509066 /nfs/dbraw/zinc/50/90/66/557509066.db2.gz ZOFHHBULNXYRDB-UHFFFAOYSA-N -1 0 437.315 3.981 40 0 IHABRM COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(OC)c(Cl)c3Cl)n2)cc1 ZINC000223758178 557510002 /nfs/dbraw/zinc/51/00/02/557510002.db2.gz WOVXVVVCPLMFND-UHFFFAOYSA-N -1 0 444.296 3.539 40 0 IHABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(OC(C)C)cc2)s1 ZINC000224114628 557563081 /nfs/dbraw/zinc/56/30/81/557563081.db2.gz JSPYWIPNJINPHW-UHFFFAOYSA-N -1 0 432.527 3.687 40 0 IHABRM COc1cccc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccc3OC)cc2)c1 ZINC000224574188 557625926 /nfs/dbraw/zinc/62/59/26/557625926.db2.gz VXMGHLRATVIFBT-UHFFFAOYSA-N -1 0 442.493 3.522 40 0 IHABRM COc1ccc(S(=O)(=O)[N-]c2nnc(-c3ccc(Cl)cc3)s2)cc1NC(C)=O 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556615812 /nfs/dbraw/zinc/61/58/12/556615812.db2.gz KFSFYAHTWGOIFD-CVEARBPZSA-N -1 0 431.455 3.857 40 0 IHABRM CCOc1cc(C=C(C(=O)OC)C(=O)OC)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409076094 556944085 /nfs/dbraw/zinc/94/40/85/556944085.db2.gz XSOOFUDGURZLGS-UHFFFAOYSA-N -1 0 448.855 3.745 40 0 IHABRM Cc1cccc(O[C@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)c1C ZINC000020040051 556971417 /nfs/dbraw/zinc/97/14/17/556971417.db2.gz LFRWOIPPOTWDJG-QGZVFWFLSA-N -1 0 425.510 3.905 40 0 IHABRM COc1c(Br)cc(Br)cc1C(=O)Nc1ccc(C(=O)[O-])c(O)c1 ZINC000020141295 556989707 /nfs/dbraw/zinc/98/97/07/556989707.db2.gz RZHONHLABGGIDQ-UHFFFAOYSA-N -1 0 445.063 3.876 40 0 IHABRM CCOC(=O)c1sc([N-]c2ncc(C(=O)Nc3ccccc3OC)c(C)n2)nc1C ZINC000020799685 557018541 /nfs/dbraw/zinc/01/85/41/557018541.db2.gz ANTFSIBYTNCTQX-UHFFFAOYSA-N -1 0 427.486 3.731 40 0 IHABRM CCc1cccc(C)c1NS(=O)(=O)c1ccc(OC)c(I)c1 ZINC000409410858 557103816 /nfs/dbraw/zinc/10/38/16/557103816.db2.gz RGTSLZVPRSPKFF-UHFFFAOYSA-N -1 0 431.295 3.971 40 0 IHABRM COc1cc([C@H]2c3c(O)n(-c4cccc(C)c4)c(O)c3ON2c2ccccc2)ccc1O ZINC000102722485 557131302 /nfs/dbraw/zinc/13/13/02/557131302.db2.gz UELMKLYKBHWQJF-XPWALMASSA-N -1 0 430.460 3.760 40 0 IHABRM O=C(c1ccc(NS(=O)(=O)c2ccccc2)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000301325724 557138727 /nfs/dbraw/zinc/13/87/27/557138727.db2.gz XJLBROYTBUDCIC-UHFFFAOYSA-N -1 0 439.512 3.589 40 0 IHABRM CC(C)[C@@H](NC(=O)C1(c2ccccc2)CC1)c1cc(=O)n2[n-]c(C3CCOCC3)cc2n1 ZINC000100730030 557272192 /nfs/dbraw/zinc/27/21/92/557272192.db2.gz LTZIWCHQDMJCRH-HSZRJFAPSA-N -1 0 434.540 3.874 40 0 IHABRM COc1ccc(C(=O)N[C@H](c2cc(=O)n3[n-]c(C4CCOCC4)cc3n2)C(C)C)s1 ZINC000100730044 557272481 /nfs/dbraw/zinc/27/24/81/557272481.db2.gz KRGRRIXXNDQIKU-FQEVSTJZSA-N -1 0 430.530 3.526 40 0 IHABRM COc1ccccc1NC(=O)C(=O)C(=C([O-])c1ccccc1F)[C@H]1OC(=O)c2ccccc21 ZINC000102967258 557311005 /nfs/dbraw/zinc/31/10/05/557311005.db2.gz BWLOABWQSKIOGH-OFNKIYASSA-N -1 0 447.418 3.753 40 0 IHABRM COCCN1C(=O)S/C(=C/c2cc(Br)cc(Br)c2[O-])C1=O 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557672855 /nfs/dbraw/zinc/67/28/55/557672855.db2.gz FZYUTXRYCXWUHM-UHFFFAOYSA-N -1 0 439.917 3.950 40 0 IHABRM C[C@H]1CCc2c(sc(NC(=O)[C@H]3[C@@H]4C=C[C@@H](CC4)[C@@H]3C(=O)[O-])c2C(=O)NC2CC2)C1 ZINC000225765227 557774610 /nfs/dbraw/zinc/77/46/10/557774610.db2.gz IEZGPMAEFGGQJC-DNJOTXNNSA-N -1 0 428.554 3.617 40 0 IHABRM O=C([O-])c1ccc(CN2C[C@H](O)C[C@H]2c2nc(-c3ccc(C(F)(F)F)cc3)no2)cc1 ZINC000015675030 560095028 /nfs/dbraw/zinc/09/50/28/560095028.db2.gz ZLCPDJNGSXUJPA-SJORKVTESA-N -1 0 433.386 3.762 40 0 biogenic,in-vitro IHABRM CCCS(=O)(=O)N1CCC[C@H]1c1nc(CCc2ccc(F)cc2)c(C(=O)[O-])s1 ZINC000257221570 568674993 /nfs/dbraw/zinc/67/49/93/568674993.db2.gz DPPZZGJMMPDAKU-INIZCTEOSA-N -1 0 426.535 3.642 40 0 IHABRM O=C([N-]S(=O)(=O)c1ccccc1C(F)(F)F)c1cc(Cl)c2c(c1)OCCCO2 ZINC000257226465 568677244 /nfs/dbraw/zinc/67/72/44/568677244.db2.gz FKSJMNBPOMQQPV-UHFFFAOYSA-N -1 0 435.807 3.639 40 0 IHABRM COc1ccccc1N1[C@H]2CCCN(C(=O)c3ccccc3OCC(=O)[O-])[C@H]2CC1(C)C ZINC000257287523 568705667 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556640019 /nfs/dbraw/zinc/64/00/19/556640019.db2.gz VXJXICCWIRSCEJ-LJQANCHMSA-N -1 0 440.887 3.793 40 0 IHABRM Cc1cc(OCC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)ccc1Cl ZINC000044947921 556683866 /nfs/dbraw/zinc/68/38/66/556683866.db2.gz LCWLTPIJKUCTCT-UHFFFAOYSA-N -1 0 431.901 3.862 40 0 IHABRM C[C@@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118912613 556696207 /nfs/dbraw/zinc/69/62/07/556696207.db2.gz GHCZAUBVMUEKKP-XXCMBBEASA-N -1 0 449.632 3.594 40 0 IHABRM C[C@@H](CCC(=O)NCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3C[C@@H](O)[C@]12C ZINC000118912568 556696230 /nfs/dbraw/zinc/69/62/30/556696230.db2.gz WVULKSPCQVQLCU-ASVMCUEQSA-N -1 0 449.632 3.594 40 0 IHABRM Cc1cnccc1-c1c[nH]nc1[C@@H]1CCCCN1C(=O)c1ccccc1[N-]S(C)(=O)=O ZINC000019239603 556725014 /nfs/dbraw/zinc/72/50/14/556725014.db2.gz BLVPUAFMOAOIBA-FQEVSTJZSA-N -1 0 439.541 3.519 40 0 IHABRM CCOc1cc(/C=C2\SC(Nc3cc(C)ccc3OC)NC2=O)ccc1OCC(=O)[O-] 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PPOFRYUQNUQRNU-BKUYFWCQSA-N -1 0 428.469 3.734 40 0 IHABRM O=C1C[C@H](Sc2nnc(-c3ccccc3O)o2)C(=O)N1c1ccc(Br)cc1 ZINC000100703777 557270424 /nfs/dbraw/zinc/27/04/24/557270424.db2.gz RRTRYLVVJXCDTO-AWEZNQCLSA-N -1 0 446.282 3.629 40 0 IHABRM CC(C)[C@@H](NC(=O)Cc1ccccc1F)c1cc(=O)n2[n-]c(C3CCOCC3)cc2n1 ZINC000100730023 557272182 /nfs/dbraw/zinc/27/21/82/557272182.db2.gz CRLONRJVOLIYEZ-HSZRJFAPSA-N -1 0 426.492 3.524 40 0 IHABRM COc1cccc(OC)c1CN[C@@H](c1cc(=O)n2[n-]c(C3CCOCC3)cc2n1)C(C)C ZINC000100730061 557272583 /nfs/dbraw/zinc/27/25/83/557272583.db2.gz KVVNFUYAAZRURW-XMMPIXPASA-N -1 0 440.544 3.833 40 0 IHABRM CC(C)OC(=O)CN1C(=O)S/C(=C/c2cc(Cl)c([O-])c(Br)c2)C1=O ZINC000409101955 557292384 /nfs/dbraw/zinc/29/23/84/557292384.db2.gz CBYCMJFKSXDNFN-VZUCSPMQSA-N -1 0 434.695 3.796 40 0 IHABRM Cc1c(O[C@@H](C)C(=O)NC[C@H]2CC[C@H](C(=O)[O-])CC2)ccc2c3c(c(=O)oc12)CCCC3 ZINC000101240824 557300252 /nfs/dbraw/zinc/30/02/52/557300252.db2.gz KKIRUQQQAGIULB-YESZJQIVSA-N -1 0 441.524 3.755 40 0 IHABRM Cc1cc([O-])c(-c2ccnc3nc(Nc4cccc(C(F)(F)F)c4)[nH]c(=O)c32)c(=O)o1 ZINC000102338271 557301149 /nfs/dbraw/zinc/30/11/49/557301149.db2.gz LHWZQSSLWBDDKW-UHFFFAOYSA-N -1 0 430.342 3.715 40 0 IHABRM O=C(Nc1ccc(F)cc1)C(=O)C(=C([O-])c1ccccc1F)[C@@H]1OC(=O)c2ccccc21 ZINC000102954125 557310625 /nfs/dbraw/zinc/31/06/25/557310625.db2.gz ZYJQFBBLXRBNSA-DENIHFKCSA-N -1 0 435.382 3.883 40 0 IHABRM Cc1ccc(C)c(N(CC(=O)Nc2ccccc2C(=O)[O-])S(=O)(=O)c2ccccc2)c1 ZINC000044791976 557351540 /nfs/dbraw/zinc/35/15/40/557351540.db2.gz JCRVUTZADHGZNR-UHFFFAOYSA-N -1 0 438.505 3.836 40 0 IHABRM Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]c3ccc(C(F)(F)F)cc3)s2)cc1 ZINC000222901632 557400935 /nfs/dbraw/zinc/40/09/35/557400935.db2.gz QIDPKFJKVVZVNA-UHFFFAOYSA-N -1 0 442.444 3.918 40 0 IHABRM CC[C@@H](Oc1ccc(OC)cc1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000014399239 557436803 /nfs/dbraw/zinc/43/68/03/557436803.db2.gz WXJUVLRVLPKKRV-GOSISDBHSA-N -1 0 447.538 3.749 40 0 IHABRM O=C([O-])c1cccc(-n2cccc2[C@@H]2[C@@H](c3ccccn3)NC(=S)N2C[C@@H]2CCCO2)c1 ZINC000223319589 557458815 /nfs/dbraw/zinc/45/88/15/557458815.db2.gz FXLAJSFQBKJBFK-VLCRHTCISA-N -1 0 448.548 3.722 40 0 IHABRM CC(=O)O[C@H](C(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000118923174 557494499 /nfs/dbraw/zinc/49/44/99/557494499.db2.gz UQDCTELYBPUWFG-MXLUPDBOSA-N -1 0 448.556 3.772 40 0 IHABRM O=C(Nc1nnc(S(=O)(=O)[N-]c2ccc(F)c(F)c2)s1)c1ccc(Cl)cc1 ZINC000223894291 557526357 /nfs/dbraw/zinc/52/63/57/557526357.db2.gz IPOWXJSUUKVQOO-UHFFFAOYSA-N -1 0 430.845 3.523 40 0 IHABRM COc1ccccc1OCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000223934485 557531054 /nfs/dbraw/zinc/53/10/54/557531054.db2.gz CBGHHMDHMRSEBU-UHFFFAOYSA-N -1 0 440.521 3.613 40 0 IHABRM CCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(Br)ccc1OC ZINC000223960987 557534823 /nfs/dbraw/zinc/53/48/23/557534823.db2.gz IBQPYWQOFCWVCC-UHFFFAOYSA-N -1 0 441.347 3.788 40 0 IHABRM 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557770783 /nfs/dbraw/zinc/77/07/83/557770783.db2.gz YTLYWPFXQYZBNW-UHFFFAOYSA-N -1 0 430.602 3.627 40 0 IHABRM O=C([O-])[C@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1sc2c(c1C(=O)NC1CCCC1)CCCC2 ZINC000225762947 557774164 /nfs/dbraw/zinc/77/41/64/557774164.db2.gz NREUYICLZRUXEU-GGNLRSJOSA-N -1 0 428.554 3.761 40 0 IHABRM COc1ccc(-c2nnc([N-]S(=O)(=O)c3ccc(Br)cc3)s2)cc1 ZINC000225780106 557777281 /nfs/dbraw/zinc/77/72/81/557777281.db2.gz QZRPJLRNIFCMDK-UHFFFAOYSA-N -1 0 426.317 3.777 40 0 IHABRM O=C([N-]S(=O)(=O)c1ccccc1C(F)(F)F)c1cc(-n2cccn2)ccc1Cl ZINC000257240584 568684018 /nfs/dbraw/zinc/68/40/18/568684018.db2.gz HUEWHKVAKPGSTJ-UHFFFAOYSA-N -1 0 429.807 3.663 40 0 IHABRM COc1ccccc1CN(CC(=O)[O-])C(=O)CCCn1c2ccccc2nc1C(F)(F)F ZINC000257261084 568693610 /nfs/dbraw/zinc/69/36/10/568693610.db2.gz LFQTWBARLPERKF-UHFFFAOYSA-N -1 0 449.429 3.957 40 0 IHABRM O=C([N-]S(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc(-n2cccn2)ccc1Cl ZINC000257291594 568707640 /nfs/dbraw/zinc/70/76/40/568707640.db2.gz 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425.510 3.905 40 0 IHABRM COc1ccc(OCCCC(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)cc1 ZINC000022514741 524945882 /nfs/dbraw/zinc/94/58/82/524945882.db2.gz SSGWUDWIBLEJJB-UHFFFAOYSA-N -1 0 441.509 3.689 40 0 IHABRM C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 ZINC000020493721 525947167 /nfs/dbraw/zinc/94/71/67/525947167.db2.gz CMPJVNNDDIHVJZ-AWEZNQCLSA-N -1 0 431.901 3.942 40 0 IHABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1sc2c(c1C(=O)NC1CCCCC1)CCC2 ZINC000035897639 526336679 /nfs/dbraw/zinc/33/66/79/526336679.db2.gz PASIKBWVDYKATA-OBQMCUGOSA-N -1 0 428.554 3.761 40 0 IHABRM O=S(=O)([N-]c1ccccn1)c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1 ZINC000022516320 527250432 /nfs/dbraw/zinc/25/04/32/527250432.db2.gz BVZKXYLHEMFMLA-UHFFFAOYSA-N -1 0 439.518 3.836 40 0 IHABRM COc1ccc(/C=C/C(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)cc1OC ZINC000001935330 555725423 /nfs/dbraw/zinc/72/54/23/555725423.db2.gz NSQBUJYTQKYCFP-NTUHNPAUSA-N -1 0 439.493 3.552 40 0 IHABRM 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O=C(OC1=C([O-])N(c2ccc(Cl)cc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409291977 557049758 /nfs/dbraw/zinc/04/97/58/557049758.db2.gz CLZAYYJWEJSHMH-PMACEKPBSA-N -1 0 449.846 3.664 40 0 IHABRM O=C(OC1=C([O-])N(c2cccc(Cl)c2)C(=O)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000409297549 557054639 /nfs/dbraw/zinc/05/46/39/557054639.db2.gz KVJOXEHBPCNJCT-WOJBJXKFSA-N -1 0 449.846 3.664 40 0 IHABRM Cc1ccc(O[C@@H](C)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)c(C)c1 ZINC000000683068 557114783 /nfs/dbraw/zinc/11/47/83/557114783.db2.gz HLUFEURWVFTCSV-HNNXBMFYSA-N -1 0 431.539 3.967 40 0 IHABRM CCCc1[n-]n(-c2nc3ccccc3o2)c(=O)c1[C@@H]1CC(=O)N(Cc2ccccc2)C1=O ZINC000101983882 557128083 /nfs/dbraw/zinc/12/80/83/557128083.db2.gz JSUJFBBSXGYTSR-INIZCTEOSA-N -1 0 430.464 3.714 40 0 IHABRM COC(=O)c1ccc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccccc2)cc1 ZINC000102718160 557133039 /nfs/dbraw/zinc/13/30/39/557133039.db2.gz ILJJGQCDYHLQGO-XPWALMASSA-N -1 0 442.471 3.833 40 0 IHABRM 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