smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc(CO[C@@H]2CCC=CCCC2)c2cccnc12 ZINC000090712871 180028748 /nfs/dbraw/zinc/02/87/48/180028748.db2.gz URVDBASMIMOTHZ-OAHLLOKOSA-N -1 3 283.371 4.346 10 0 CIAEHM CCN(CC)c1ccc2nc(-c3ccccc3[O-])oc2c1 ZINC000005311892 170085266 /nfs/dbraw/zinc/08/52/66/170085266.db2.gz MNWFCJNXOIYOEH-UHFFFAOYSA-N -1 3 282.343 4.047 10 0 CIAEHM Cc1ccc2c(c1)[N-]C(=S)CC(c1ccccc1)=N2 ZINC000005394493 170094223 /nfs/dbraw/zinc/09/42/23/170094223.db2.gz OYAAFQOWKDCPHF-UHFFFAOYSA-N -1 3 266.369 4.259 10 0 CIAEHM [O-]c1ccc(CN[C@H]2CCCc3sccc32)cc1Cl ZINC000061360389 526345000 /nfs/dbraw/zinc/34/50/00/526345000.db2.gz KZRIVPCOCLKPFK-ZDUSSCGKSA-N -1 3 293.819 4.274 10 0 CIAEHM [O-]c1c(-c2ccsc2)cc(Cl)c2cccnc12 ZINC000090698088 180027201 /nfs/dbraw/zinc/02/72/01/180027201.db2.gz WONGLKMRCKTYJK-UHFFFAOYSA-N -1 3 261.733 4.322 10 0 CIAEHM Cc1ccc([O-])c(C(=O)Nc2ccc(C(C)(C)C)cc2)c1 ZINC000021812249 171329817 /nfs/dbraw/zinc/32/98/17/171329817.db2.gz RBMHIRFSBQFSOY-UHFFFAOYSA-N -1 3 283.371 4.250 10 0 CIAEHM Cn1c2ccc(Cl)cc2nc1-c1cc(Cl)ccc1[O-] ZINC000037440906 173210397 /nfs/dbraw/zinc/21/03/97/173210397.db2.gz MBSRUPTUBUCHEX-UHFFFAOYSA-N -1 3 293.153 4.253 10 0 CIAEHM CCC1CCC(c2noc(-c3ccccc3[O-])n2)CC1 ZINC000087939418 260241821 /nfs/dbraw/zinc/24/18/21/260241821.db2.gz BQXIFDUEIUYOBF-UHFFFAOYSA-N -1 3 272.348 4.126 10 0 CIAEHM CC(=O)c1c2ccccc2oc1-c1ccc([O-])cc1 ZINC000001736196 560184623 /nfs/dbraw/zinc/18/46/23/560184623.db2.gz CUTLWGKWIWWQBH-UHFFFAOYSA-N -1 3 252.269 4.008 10 0 in-vitro CIAEHM [O-]c1cccc(CC2CCCCC2)c1Br ZINC000095719876 185018762 /nfs/dbraw/zinc/01/87/62/185018762.db2.gz RMAKRAWFOKNMCV-UHFFFAOYSA-N -1 3 269.182 4.278 10 0 CIAEHM COc1c2occc2c([O-])c(-c2ccccc2)c1C ZINC000006068792 170173744 /nfs/dbraw/zinc/17/37/44/170173744.db2.gz AIVZIYVRCAUFHS-UHFFFAOYSA-N -1 3 254.285 4.122 10 0 CIAEHM Cc1ccc([O-])c(C(=O)Nc2cccc(C(C)C)c2)c1 ZINC000020362201 171160565 /nfs/dbraw/zinc/16/05/65/171160565.db2.gz ONUDQBRABRUPBD-UHFFFAOYSA-N -1 3 269.344 4.076 10 0 CIAEHM Cc1ccc(C(=O)Nc2cccc(C(C)C)c2)c([O-])c1 ZINC000020362197 171161092 /nfs/dbraw/zinc/16/10/92/171161092.db2.gz LDSNYTPIGWPTOZ-UHFFFAOYSA-N -1 3 269.344 4.076 10 0 CIAEHM Cc1cc(C)c(-c2nc(-c3ccc([O-])cc3)no2)c(C)c1 ZINC000020362915 171161673 /nfs/dbraw/zinc/16/16/73/171161673.db2.gz ZVHNIOGGZHRTJL-UHFFFAOYSA-N -1 3 280.327 4.034 10 0 CIAEHM CCCCc1ccc2[nH]c([O-])c(-c3ccccc3)c(=O)c2c1 ZINC000020428310 171193705 /nfs/dbraw/zinc/19/37/05/171193705.db2.gz ZNFNAJSGSKAZSJ-UHFFFAOYSA-N -1 3 293.366 4.243 10 0 CIAEHM Cc1cccc(C(=O)Nc2cccc3ccccc32)c1[O-] ZINC000021813157 171330530 /nfs/dbraw/zinc/33/05/30/171330530.db2.gz PHPYVIAIVCNECO-UHFFFAOYSA-N -1 3 277.323 4.106 10 0 CIAEHM [O-]c1ccc(F)cc1-c1csc(Nc2ccccc2)n1 ZINC000038531534 174144208 /nfs/dbraw/zinc/14/42/08/174144208.db2.gz NPJJDJGWHNRPJL-UHFFFAOYSA-N -1 3 286.331 4.398 10 0 CIAEHM CC[C@@H](C)c1noc(-c2cc3ccccc3cc2[O-])n1 ZINC000111686656 328374506 /nfs/dbraw/zinc/37/45/06/328374506.db2.gz ZCEUYOGBFHNAEC-SNVBAGLBSA-N -1 3 268.316 4.109 10 0 CIAEHM Cc1ccc(-c2nc([C@@H]3CCC[C@H](C)C3)no2)c([O-])c1 ZINC000111689040 328375046 /nfs/dbraw/zinc/37/50/46/328375046.db2.gz SFOAKBQXMACMQH-CMPLNLGQSA-N -1 3 272.348 4.044 10 0 CIAEHM C[C@H]1CC[C@H](NCc2cccc(C(=O)[O-])c2)c2ccccc21 ZINC000263384621 330053650 /nfs/dbraw/zinc/05/36/50/330053650.db2.gz CNUGARHFWQHXSX-UGSOOPFHSA-N -1 3 295.382 4.113 10 0 CIAEHM Cc1cccc([C@@H](C)NCc2cccc([O-])c2Cl)c1 ZINC000381358538 336060236 /nfs/dbraw/zinc/06/02/36/336060236.db2.gz GHMCYLYHBZDNNF-GFCCVEGCSA-N -1 3 275.779 4.205 10 0 CIAEHM CC(=O)c1cc2ccc3c(c2cc1[O-])CCCC3(C)C ZINC000005167566 560201192 /nfs/dbraw/zinc/20/11/92/560201192.db2.gz ABHIZICAJIIGDO-UHFFFAOYSA-N -1 3 268.356 4.362 10 0 biogenic,in-vitro CIAEHM Cc1ccc(Cc2nc3ccccc3[n-]c2=S)cc1 ZINC000032916889 567886505 /nfs/dbraw/zinc/88/65/05/567886505.db2.gz MWPDQZVQMLMZNC-UHFFFAOYSA-N -1 3 266.369 4.192 10 0 CIAEHM Cc1ccc(-c2nc(C3CCC(C)CC3)no2)c([O-])c1 ZINC000111689595 328374924 /nfs/dbraw/zinc/37/49/24/328374924.db2.gz DSOMJAIOXIYUGS-UHFFFAOYSA-N -1 3 272.348 4.044 10 0 CIAEHM C[C@H]1CC[C@@H](NCc2ccc(C(=O)[O-])cc2)c2ccccc21 ZINC000263415846 330054732 /nfs/dbraw/zinc/05/47/32/330054732.db2.gz NGCSYLFDRPQVKG-SCLBCKFNSA-N -1 3 295.382 4.113 10 0 CIAEHM C[C@@H](NCc1cccc([O-])c1Cl)c1ccc(F)c(F)c1 ZINC000328079490 330311875 /nfs/dbraw/zinc/31/18/75/330311875.db2.gz AHECRYKPAQDSRU-SECBINFHSA-N -1 3 297.732 4.175 10 0 CIAEHM COc1ccc(-c2cc(Cl)c3cccnc3c2[O-])cc1 ZINC000090547410 180001075 /nfs/dbraw/zinc/00/10/75/180001075.db2.gz SXCFPGHFBSNBLA-UHFFFAOYSA-N -1 3 285.730 4.269 10 0 CIAEHM [O-]c1c(-c2cccc(F)c2)cc(Cl)c2cccnc12 ZINC000090558571 180005016 /nfs/dbraw/zinc/00/50/16/180005016.db2.gz PODAREXRYCRCMB-UHFFFAOYSA-N -1 3 273.694 4.400 10 0 CIAEHM CCCCCO[N-]C(=O)Nc1cccc2ccccc21 ZINC000005951343 170160957 /nfs/dbraw/zinc/16/09/57/170160957.db2.gz UFXGSURKHXXBGI-UHFFFAOYSA-N -1 3 272.348 4.083 10 0 CIAEHM Cc1ccc([O-])c(C(=O)Nc2ccc(C(C)C)cc2)c1 ZINC000021513630 171311449 /nfs/dbraw/zinc/31/14/49/171311449.db2.gz KZYBJOXQQDGUNZ-UHFFFAOYSA-N -1 3 269.344 4.076 10 0 CIAEHM Cc1ccc(C(=O)Nc2ccc(Cl)cc2Cl)c([O-])c1 ZINC000021516811 171313370 /nfs/dbraw/zinc/31/33/70/171313370.db2.gz ZSHHCMUVJYRJCD-UHFFFAOYSA-N -1 3 296.153 4.260 10 0 CIAEHM C[C@@H]1CC[C@H](NCc2cccc(C(=O)[O-])c2)c2ccccc21 ZINC000263384618 330053620 /nfs/dbraw/zinc/05/36/20/330053620.db2.gz CNUGARHFWQHXSX-ACJLOTCBSA-N -1 3 295.382 4.113 10 0 CIAEHM C[C@@H]1CC[C@@H](NCc2ccc(C(=O)[O-])cc2)c2ccccc21 ZINC000263415844 330054775 /nfs/dbraw/zinc/05/47/75/330054775.db2.gz NGCSYLFDRPQVKG-FZKQIMNGSA-N -1 3 295.382 4.113 10 0 CIAEHM CC(C)[C@@H]1CCc2nc(-c3ccccc3[O-])sc2C1 ZINC000054557080 519803620 /nfs/dbraw/zinc/80/36/20/519803620.db2.gz KYSBUZODFQIPNO-LLVKDONJSA-N -1 3 273.401 4.277 10 0 CIAEHM [O-]c1ccc(Cl)cc1/C=C\c1ccc2cccc(O)c2n1 ZINC000096586031 230385988 /nfs/dbraw/zinc/38/59/88/230385988.db2.gz SOUQJSULOJWRAI-YVMONPNESA-N -1 3 297.741 4.470 10 0 CIAEHM Cc1cccc(C(=O)Nc2ccc(Cl)cc2Cl)c1[O-] ZINC000021027693 171291484 /nfs/dbraw/zinc/29/14/84/171291484.db2.gz NGDDOLYYRFSJAX-UHFFFAOYSA-N -1 3 296.153 4.260 10 0 CIAEHM [O-]c1ccccc1-c1nc2cccc(Cl)c2s1 ZINC000037206105 173027463 /nfs/dbraw/zinc/02/74/63/173027463.db2.gz JOMHWVCZTPIPNN-UHFFFAOYSA-N -1 3 261.733 4.322 10 0 CIAEHM Cc1ccc(-c2nc([C@H]3CCC[C@@H](C)C3)no2)c([O-])c1 ZINC000111689046 328374852 /nfs/dbraw/zinc/37/48/52/328374852.db2.gz SFOAKBQXMACMQH-PWSUYJOCSA-N -1 3 272.348 4.044 10 0 CIAEHM Cc1ccc([O-])c(CN[C@@H](C)c2ccc(C(C)C)cc2)n1 ZINC000112716278 328446364 /nfs/dbraw/zinc/44/63/64/328446364.db2.gz CDJHXSGUXDPNPN-AWEZNQCLSA-N -1 3 284.403 4.070 10 0 CIAEHM CC(C)[C@H]1CCc2nc(-c3ccccc3[O-])sc2C1 ZINC000054557081 519826079 /nfs/dbraw/zinc/82/60/79/519826079.db2.gz KYSBUZODFQIPNO-NSHDSACASA-N -1 3 273.401 4.277 10 0 CIAEHM [O-]c1ccc(CC2CCCCC2)cc1Br ZINC000095725037 185020779 /nfs/dbraw/zinc/02/07/79/185020779.db2.gz QJTHHTYWERQLBH-UHFFFAOYSA-N -1 3 269.182 4.278 10 0 CIAEHM Cc1c(Cl)cccc1NCc1ccc([O-])c(F)c1 ZINC000083482826 178508314 /nfs/dbraw/zinc/50/83/14/178508314.db2.gz ABCPQCKMUGCHRQ-UHFFFAOYSA-N -1 3 265.715 4.105 10 0 CIAEHM CCC[C@@H](NCc1ccccc1C(=O)[O-])c1ccccc1 ZINC000010436491 170406736 /nfs/dbraw/zinc/40/67/36/170406736.db2.gz DMZIJGSHGBVNOL-QGZVFWFLSA-N -1 3 283.371 4.016 10 0 CIAEHM Cc1cccc(C(=O)Nc2cccc(Cl)c2Cl)c1[O-] ZINC000021511021 171310138 /nfs/dbraw/zinc/31/01/38/171310138.db2.gz IEGPTUPWKDQEBA-UHFFFAOYSA-N -1 3 296.153 4.260 10 0 CIAEHM S=c1cc(-c2ccccc2)[n-]n1C1CCCCC1 ZINC000052305689 526387854 /nfs/dbraw/zinc/38/78/54/526387854.db2.gz VGMGBAJXRPZCLO-UHFFFAOYSA-N -1 3 258.390 4.344 10 0 CIAEHM Cc1nc(-c2cc(Cl)cc(Cl)c2)[n-]c(=O)c1C(C)C ZINC000061688350 526560802 /nfs/dbraw/zinc/56/08/02/526560802.db2.gz ARWMYYKNSMEKRG-UHFFFAOYSA-N -1 3 297.185 4.176 10 0 CIAEHM CC(C)(C)c1cc(=S)n(Cc2cccc(Cl)c2)[n-]1 ZINC000104015558 185882673 /nfs/dbraw/zinc/88/26/73/185882673.db2.gz IMKIUJCLDJURNH-UHFFFAOYSA-N -1 3 280.824 4.171 10 0 CIAEHM O=c1cc(-c2ccccc2)nc(-c2ccc3ccccc3c2)[n-]1 ZINC000090660646 180019512 /nfs/dbraw/zinc/01/95/12/180019512.db2.gz IXZYRECATMQYCX-UHFFFAOYSA-N -1 3 298.345 4.257 10 0 CIAEHM Cc1cccc(C(=O)Nc2ccc(C(C)(C)C)cc2)c1[O-] ZINC000021500898 171305335 /nfs/dbraw/zinc/30/53/35/171305335.db2.gz WGBVXLVBEINLAZ-UHFFFAOYSA-N -1 3 283.371 4.250 10 0 CIAEHM Cc1cccc(C(=O)Nc2cc(Cl)cc(Cl)c2)c1[O-] ZINC000021506637 171308201 /nfs/dbraw/zinc/30/82/01/171308201.db2.gz UPWRIYBXHRZCJO-UHFFFAOYSA-N -1 3 296.153 4.260 10 0 CIAEHM [O-]c1c(Cl)cc(Cc2cccc3ccccc32)cc1CO ZINC000040538133 174321783 /nfs/dbraw/zinc/32/17/83/174321783.db2.gz XCTDHQJPBWJKFR-UHFFFAOYSA-N -1 3 298.769 4.282 10 0 CIAEHM C[C@H]1CC[C@@H](NCc2cccc(C(=O)[O-])c2)c2ccccc21 ZINC000263384620 330053639 /nfs/dbraw/zinc/05/36/39/330053639.db2.gz CNUGARHFWQHXSX-SCLBCKFNSA-N -1 3 295.382 4.113 10 0 CIAEHM COc1cccc(-c2cc(Cl)c3cccnc3c2[O-])c1 ZINC000090554766 180002223 /nfs/dbraw/zinc/00/22/23/180002223.db2.gz INLXDLUQYOHUNB-UHFFFAOYSA-N -1 3 285.730 4.269 10 0 CIAEHM Cc1cccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c1[O-] ZINC000021798462 171325052 /nfs/dbraw/zinc/32/50/52/171325052.db2.gz VKQKGUWPSKUFEF-UHFFFAOYSA-N -1 3 296.153 4.260 10 0 CIAEHM COc1ccc(-c2nc3cccc(Cl)c3s2)c([O-])c1 ZINC000037206108 173027697 /nfs/dbraw/zinc/02/76/97/173027697.db2.gz WCZOPDXKWGJSSS-UHFFFAOYSA-N -1 3 291.759 4.331 10 0 CIAEHM O=Cc1cc(-c2cccc(C(F)(F)F)c2F)ccc1[O-] ZINC000065342120 175711709 /nfs/dbraw/zinc/71/17/09/175711709.db2.gz AJNIUOUQCIDPKP-UHFFFAOYSA-N -1 3 284.208 4.030 10 0 CIAEHM Cc1ccc([C@H](C)NCc2cccc([O-])c2Cl)cc1F ZINC000380960750 336041075 /nfs/dbraw/zinc/04/10/75/336041075.db2.gz WGJWNMIBKGSCLO-NSHDSACASA-N -1 3 293.769 4.344 10 0 CIAEHM [O-]c1ccc2c(c1)onc2-c1cccc2ccc(O)cc21 ZINC000012353758 170478337 /nfs/dbraw/zinc/47/83/37/170478337.db2.gz UNFXWFVOAYBQPC-UHFFFAOYSA-N -1 3 277.279 4.059 10 0 CIAEHM Cc1cccc(C(=O)Nc2cccc(C(C)C)c2)c1[O-] ZINC000020362205 171160580 /nfs/dbraw/zinc/16/05/80/171160580.db2.gz BGXCRSZSKFHFSO-UHFFFAOYSA-N -1 3 269.344 4.076 10 0 CIAEHM CC(=O)c1cc(Cl)cc(CSCc2ccco2)c1[O-] ZINC000037330904 173131806 /nfs/dbraw/zinc/13/18/06/173131806.db2.gz MGDOCPRDIXPIHR-UHFFFAOYSA-N -1 3 296.775 4.275 10 0 CIAEHM COc1cc(/C=C\c2cc3occc3c([O-])c2)cc(OC)c1 ZINC000040392739 174252141 /nfs/dbraw/zinc/25/21/41/174252141.db2.gz CIAUAUMFFDERFG-ARJAWSKDSA-N -1 3 296.322 4.326 10 0 CIAEHM C[C@H](NCc1cccc([O-])c1Cl)c1ccc(F)c(F)c1 ZINC000328079493 330311894 /nfs/dbraw/zinc/31/18/94/330311894.db2.gz AHECRYKPAQDSRU-VIFPVBQESA-N -1 3 297.732 4.175 10 0 CIAEHM CC(C)(C)Cc1noc(-c2cc3ccccc3cc2[O-])n1 ZINC000068849720 333735377 /nfs/dbraw/zinc/73/53/77/333735377.db2.gz SFFJAEBJFJOTEG-UHFFFAOYSA-N -1 3 282.343 4.184 10 0 CIAEHM [O-]c1ccc2nc(-c3ccc4cc(O)ccc4c3)oc2c1 ZINC000013583591 581101493 /nfs/dbraw/zinc/10/14/93/581101493.db2.gz PZIKVWJRAOMJDU-UHFFFAOYSA-N -1 3 277.279 4.059 10 0 in-vivo CIAEHM [O-]c1cc(Br)cc(CC2CCCCC2)c1 ZINC000095720921 185019313 /nfs/dbraw/zinc/01/93/13/185019313.db2.gz ZSXBDRYAPHTDQK-UHFFFAOYSA-N -1 3 269.182 4.278 10 0 CIAEHM Cc1ccc(C(=O)Nc2cc(Cl)ccc2Cl)c([O-])c1 ZINC000021792685 171324420 /nfs/dbraw/zinc/32/44/20/171324420.db2.gz RGAUUBYGVFMQMU-UHFFFAOYSA-N -1 3 296.153 4.260 10 0 CIAEHM CC[C@H](C)c1noc(-c2cc3ccccc3cc2[O-])n1 ZINC000111686657 328374579 /nfs/dbraw/zinc/37/45/79/328374579.db2.gz ZCEUYOGBFHNAEC-JTQLQIEISA-N -1 3 268.316 4.109 10 0 CIAEHM [O-]c1c(Br)cccc1CC1CCCCC1 ZINC000095721827 185019683 /nfs/dbraw/zinc/01/96/83/185019683.db2.gz WBIWNOISSUJQRC-UHFFFAOYSA-N -1 3 269.182 4.278 10 0 CIAEHM O=C(Nc1ccccc1[O-])c1cccc(-c2cccs2)c1 ZINC000008515726 170338916 /nfs/dbraw/zinc/33/89/16/170338916.db2.gz DQCFHNOPFOXHMA-UHFFFAOYSA-N -1 3 295.363 4.373 10 0 CIAEHM Cc1ccc([O-])c(C(=O)Nc2cc(Cl)ccc2Cl)c1 ZINC000021503583 171306881 /nfs/dbraw/zinc/30/68/81/171306881.db2.gz JFSXGWZZUZJLEW-UHFFFAOYSA-N -1 3 296.153 4.260 10 0 CIAEHM Cc1ccc(C(=O)Nc2ccc(C(C)C)cc2)c([O-])c1 ZINC000021819783 171334133 /nfs/dbraw/zinc/33/41/33/171334133.db2.gz ZXKHSBAKJHMPQB-UHFFFAOYSA-N -1 3 269.344 4.076 10 0 CIAEHM [O-]C(=Cc1nc2ccccc2o1)c1ccc(Cl)cc1F ZINC000034940239 171899628 /nfs/dbraw/zinc/89/96/28/171899628.db2.gz HDNUWIWEXQGPQG-UHFFFAOYSA-N -1 3 289.693 4.046 10 0 CIAEHM CCCc1c(C(=O)[O-])oc2cc(C)c(Cl)c(C)c21 ZINC000052068694 521335666 /nfs/dbraw/zinc/33/56/66/521335666.db2.gz WTJNQJAXGMKGTN-UHFFFAOYSA-N -1 3 266.724 4.354 10 0 CIAEHM Clc1ccc2oc(-c3nc4ccccc4[n-]3)nc2c1 ZINC000005942365 170159732 /nfs/dbraw/zinc/15/97/32/170159732.db2.gz YKKAIFHHRXRKFC-UHFFFAOYSA-N -1 3 269.691 4.025 10 0 CIAEHM Cc1ccc(C(=O)Nc2ccc(Cl)c(Cl)c2)c([O-])c1 ZINC000020563681 171253053 /nfs/dbraw/zinc/25/30/53/171253053.db2.gz FHPCNJFHCKLCRF-UHFFFAOYSA-N -1 3 296.153 4.260 10 0 CIAEHM Cc1ccc([O-])c(C(=O)Nc2cccc(Cl)c2Cl)c1 ZINC000021019864 171290150 /nfs/dbraw/zinc/29/01/50/171290150.db2.gz ZZJBVYYLHRQPKG-UHFFFAOYSA-N -1 3 296.153 4.260 10 0 CIAEHM [O-]c1cc(Br)cc(-c2ccc(F)cc2F)c1 ZINC000065343809 175712986 /nfs/dbraw/zinc/71/29/86/175712986.db2.gz BZCVWUSEWYOQLK-UHFFFAOYSA-N -1 3 285.087 4.100 10 0 CIAEHM Cc1ccc([O-])c(CN[C@H](C)c2ccc(C(C)C)cc2)n1 ZINC000112716280 328446249 /nfs/dbraw/zinc/44/62/49/328446249.db2.gz CDJHXSGUXDPNPN-CQSZACIVSA-N -1 3 284.403 4.070 10 0 CIAEHM C[C@@H]1CC[C@H](NCc2ccc(C(=O)[O-])cc2)c2ccccc21 ZINC000263415842 330054858 /nfs/dbraw/zinc/05/48/58/330054858.db2.gz NGCSYLFDRPQVKG-ACJLOTCBSA-N -1 3 295.382 4.113 10 0 CIAEHM Cc1ccc(-c2nc([C@H]3CCC[C@H](C)C3)no2)c([O-])c1 ZINC000111689042 328374960 /nfs/dbraw/zinc/37/49/60/328374960.db2.gz SFOAKBQXMACMQH-JQWIXIFHSA-N -1 3 272.348 4.044 10 0 CIAEHM Cc1c(Cl)cc(C(C)C)c([O-])c1Br ZINC000096934394 185132913 /nfs/dbraw/zinc/13/29/13/185132913.db2.gz WWEITECBBYYIHS-UHFFFAOYSA-N -1 3 263.562 4.240 10 0 CIAEHM Cc1ccc(O)c(Cc2cc(C(C)(C)C)ccc2[O-])c1 ZINC000005379926 170091598 /nfs/dbraw/zinc/09/15/98/170091598.db2.gz AJTCIZAPGUMNLJ-UHFFFAOYSA-N -1 3 270.372 4.295 10 0 CIAEHM Cc1cc(C)cc(NCc2ccc([O-])c3ncccc23)c1 ZINC000006571478 170214316 /nfs/dbraw/zinc/21/43/16/170214316.db2.gz ATDTUTJAGIPSTP-UHFFFAOYSA-N -1 3 278.355 4.169 10 0 CIAEHM O=C(Nc1ccccc1[O-])c1cccc(-c2ccccc2)c1 ZINC000035552151 172259561 /nfs/dbraw/zinc/25/95/61/172259561.db2.gz FXULBRBYZGWHPK-UHFFFAOYSA-N -1 3 289.334 4.312 10 0 CIAEHM Cc1ccc(-c2nc([C@@H]3CCC[C@@H](C)C3)no2)c([O-])c1 ZINC000111689044 328374912 /nfs/dbraw/zinc/37/49/12/328374912.db2.gz SFOAKBQXMACMQH-ZYHUDNBSSA-N -1 3 272.348 4.044 10 0 CIAEHM C[C@@H]1CC[C@@H](NCc2cccc(C(=O)[O-])c2)c2ccccc21 ZINC000263384619 330053543 /nfs/dbraw/zinc/05/35/43/330053543.db2.gz CNUGARHFWQHXSX-FZKQIMNGSA-N -1 3 295.382 4.113 10 0 CIAEHM Cc1ccc(C(=O)c2c[n-]c3ccc(F)cc3c2=S)cc1 ZINC000085346431 179029278 /nfs/dbraw/zinc/02/92/78/179029278.db2.gz YOGBKZLMYIPVJU-UHFFFAOYSA-N -1 3 297.354 4.202 10 0 CIAEHM [O-]c1ccc(CO[C@H]2CCC=CCCC2)c2cccnc12 ZINC000090712846 180028380 /nfs/dbraw/zinc/02/83/80/180028380.db2.gz URVDBASMIMOTHZ-HNNXBMFYSA-N -1 3 283.371 4.346 10 0 CIAEHM Cc1ccc([O-])c(C(=O)Nc2cc(Cl)cc(Cl)c2)c1 ZINC000021500643 171305018 /nfs/dbraw/zinc/30/50/18/171305018.db2.gz YPDPXOFJSVEMMX-UHFFFAOYSA-N -1 3 296.153 4.260 10 0 CIAEHM COC(=O)c1cc([O-])c2cccc(Oc3ccccc3)c2c1 ZINC000039003435 174161304 /nfs/dbraw/zinc/16/13/04/174161304.db2.gz BCUKASGJHOZHHN-UHFFFAOYSA-N -1 3 294.306 4.124 10 0 CIAEHM CC(C)(c1ccc(O)cc1)c1ccc([O-])c(Cl)c1 ZINC000044699401 175235462 /nfs/dbraw/zinc/23/54/62/175235462.db2.gz XLRAFMYRFQJARM-UHFFFAOYSA-N -1 3 262.736 4.077 10 0 in-vitro CIAEHM C[C@H]1CC[C@H](NCc2ccc(C(=O)[O-])cc2)c2ccccc21 ZINC000263415848 330054868 /nfs/dbraw/zinc/05/48/68/330054868.db2.gz NGCSYLFDRPQVKG-UGSOOPFHSA-N -1 3 295.382 4.113 10 0 CIAEHM Cc1cccnc1Oc1cc2ccccc2cc1[O-] ZINC000051041345 525543508 /nfs/dbraw/zinc/54/35/08/525543508.db2.gz MISHLCVRVSHAFH-UHFFFAOYSA-N -1 3 251.285 4.041 10 0 CIAEHM [O-]c1ccc(CN[C@@H]2CCCc3sccc32)cc1Cl ZINC000061360388 526345580 /nfs/dbraw/zinc/34/55/80/526345580.db2.gz KZRIVPCOCLKPFK-CYBMUJFWSA-N -1 3 293.819 4.274 10 0 CIAEHM