smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1cc2ccccc2[nH]1)C1c2cccc([O-])c2C(=O)c2c(O)cccc21 ZINC000000589795 219305163 /nfs/dbraw/zinc/30/51/63/219305163.db2.gz XAIKNMHKBKJEFA-UHFFFAOYSA-N -1 3 369.376 4.138 1 0 FIAFHM COc1ccc([C@@H]2CC(=O)c3c([O-])cc4c(c3O2)C=CC(C)(C)O4)cc1 ZINC000013397617 291082194 /nfs/dbraw/zinc/08/21/94/291082194.db2.gz DYYGGFDQLZIZEE-KRWDZBQOSA-N -1 3 352.386 4.292 1 0 biogenic,in-vitro FIAFHM O=C1[N-]C(=O)c2c1c1c(cc2-c2ccc(Cl)cc2)[nH]c2ccc(O)cc21 ZINC000036161207 205006844 /nfs/dbraw/zinc/00/68/44/205006844.db2.gz RJGGOSCJTPQJNS-UHFFFAOYSA-N -1 3 362.772 4.231 1 0 FIAFHM O=S(=O)([N-]c1ccc2nc3cc[nH]cc-3c2c1)c1ccc(Cl)cc1 ZINC000064560247 205300654 /nfs/dbraw/zinc/30/06/54/205300654.db2.gz AXCLOPRMONJQTF-UHFFFAOYSA-N -1 3 357.822 4.170 1 0 FIAFHM CC(C)=CCC[C@]1(C)Oc2c(c([O-])c(C)c(O)c2C(=O)C(C)C)C[C@H]1O ZINC000058592888 205277270 /nfs/dbraw/zinc/27/72/70/205277270.db2.gz QYKLLVVSXTWHIV-VFNWGFHPSA-N -1 3 362.466 4.046 1 0 FIAFHM Cc1ccc(S(=O)(=O)[N-]c2c(C)c3c(c(C)c2C)OC(C)(C)C3)cc1 ZINC000013652151 204542658 /nfs/dbraw/zinc/54/26/58/204542658.db2.gz MVSCMLVMTAVMIT-UHFFFAOYSA-N -1 3 359.491 4.435 1 0 FIAFHM N[C@@H](Cc1ccc(F)cc1)c1csc([N-]c2nncc3ccccc32)n1 ZINC000061927471 205289981 /nfs/dbraw/zinc/28/99/81/205289981.db2.gz HLDPMZGZWYOLNN-INIZCTEOSA-N -1 3 365.437 4.212 3 0 FIAFHM COc1cccc(-n2c(N)c(-c3nc4ccccc4[n-]3)sc2=S)c1 ZINC000003018935 204074444 /nfs/dbraw/zinc/07/44/44/204074444.db2.gz JLPABOFKPSYVDB-UHFFFAOYSA-N -1 3 354.460 4.402 3 0 FIAFHM COc1ccc([C@H]2Nc3cccc([O-])c3C(=O)N2Cc2ccccc2)cc1 ZINC000066156519 205364339 /nfs/dbraw/zinc/36/43/39/205364339.db2.gz VJEKXCOOSXEYGY-NRFANRHFSA-N -1 3 360.413 4.168 1 0 FIAFHM Cc1cc(-c2ccc(S(=O)(=O)[N-][C@H]3CCCc4ccccc43)s2)on1 ZINC000007005568 204285861 /nfs/dbraw/zinc/28/58/61/204285861.db2.gz DAMIVUQUQCOPJJ-HNNXBMFYSA-N -1 3 374.487 4.067 1 0 FIAFHM COc1cc(C[C@@H]2c3cc([O-])c(Cl)cc3CCN2C)c(OC)cc1C ZINC000045229552 205118482 /nfs/dbraw/zinc/11/84/82/205118482.db2.gz ZNSZIIRJGKKCAF-QGZVFWFLSA-N -1 3 361.869 4.143 1 0 FIAFHM CCc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)[N-]C2=O ZINC000036161221 205007970 /nfs/dbraw/zinc/00/79/70/205007970.db2.gz VHZCSJMSHGGKLM-UHFFFAOYSA-N -1 3 356.381 4.140 1 0 FIAFHM CN1CCc2cc(Cl)c([O-])cc2[C@@H](c2ccccc2Br)C1 ZINC000036238007 205008698 /nfs/dbraw/zinc/00/86/98/205008698.db2.gz YFZYRKUTAITPML-CQSZACIVSA-N -1 3 366.686 4.428 1 0 FIAFHM CSc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)[N-]C3=O)cc1 ZINC000036471130 205016404 /nfs/dbraw/zinc/01/64/04/205016404.db2.gz NNMNFHBCUSAJMN-UHFFFAOYSA-N -1 3 374.421 4.299 1 0 FIAFHM CC(C)Oc1c2oc(=O)n3c2c(c([O-])c1-c1ccc(F)cc1)[C@H](C)C=C3 ZINC000005831519 204227172 /nfs/dbraw/zinc/22/71/72/204227172.db2.gz LVPNVIISRGWEEU-LLVKDONJSA-N -1 3 355.365 4.481 1 0 FIAFHM Cc1ccc(S(=O)(=O)n2c3cc(Cl)ccc3[n-]c2=S)cc1C ZINC000045369500 205122267 /nfs/dbraw/zinc/12/22/67/205122267.db2.gz XGUKQJNTBMFLGV-UHFFFAOYSA-N -1 3 352.868 4.206 1 0 FIAFHM COc1ccc(-c2noc(-c3ccc([O-])cc3)n2)cc1OC1CCCC1 ZINC000042989605 205100109 /nfs/dbraw/zinc/10/01/09/205100109.db2.gz KHLCLXCIVQQPBT-UHFFFAOYSA-N -1 3 352.390 4.439 1 0 FIAFHM Cc1cccc(C)c1NC(=O)[C@@H](NC(=O)c1ccccc1[O-])c1ccccc1 ZINC000000787617 203950714 /nfs/dbraw/zinc/95/07/14/203950714.db2.gz LGTOTOCUYMHRLS-NRFANRHFSA-N -1 3 374.440 4.119 1 0 FIAFHM CN1CCc2cc(Cl)c([O-])cc2[C@@H](c2cccc(Br)c2)C1 ZINC000036238010 205009295 /nfs/dbraw/zinc/00/92/95/205009295.db2.gz AJFLQDIECOEENG-OAHLLOKOSA-N -1 3 366.686 4.428 1 0 FIAFHM [O-]c1cc2c(cc1Cl)CCN[C@H]2Cc1ccccc1Br ZINC000045260640 205119263 /nfs/dbraw/zinc/11/92/63/205119263.db2.gz JHOVTRNHFCBNAQ-HNNXBMFYSA-N -1 3 352.659 4.238 1 0 FIAFHM COc1ccc([C@@H]2Nc3cccc([O-])c3C(=O)N2Cc2ccccc2)cc1 ZINC000066156517 205364755 /nfs/dbraw/zinc/36/47/55/205364755.db2.gz VJEKXCOOSXEYGY-OAQYLSRUSA-N -1 3 360.413 4.168 1 0 FIAFHM Cc1cccnc1-c1ccc2c([n-]n(-c3ccc(C(F)(F)F)cc3)c2=O)n1 ZINC000138220268 209377080 /nfs/dbraw/zinc/37/70/80/209377080.db2.gz JBKBYCPLTXERTR-UHFFFAOYSA-N -1 3 370.334 4.103 1 0 FIAFHM CCOc1ccc(Br)cc1-c1oc2ccccc2c(=O)c1[O-] ZINC000096923912 209162100 /nfs/dbraw/zinc/16/21/00/209162100.db2.gz BLAVBEQGJZCAGI-UHFFFAOYSA-N -1 3 361.191 4.327 1 0 FIAFHM Cc1ccc(C)c(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)[N-]C3=O)c1 ZINC000036161253 208148422 /nfs/dbraw/zinc/14/84/22/208148422.db2.gz RUQWRBUEXCASTO-UHFFFAOYSA-N -1 3 356.381 4.194 1 0 FIAFHM O=C1C[C@@H](c2ccc(O)cc2)Oc2c(Cc3ccccc3)c([O-])cc(O)c21 ZINC000014971026 581101736 /nfs/dbraw/zinc/10/17/36/581101736.db2.gz JCMOCGVRZVEPSS-FQEVSTJZSA-N -1 3 362.381 4.101 1 0 in-vivo FIAFHM COc1cc2c(cc1[O-])[C@@H](c1ccc(OC)c(OC)c1)[C@H](C)[C@@H](C)C2=O ZINC000014726869 291082055 /nfs/dbraw/zinc/08/20/55/291082055.db2.gz ZXAFNDDXODHVOJ-FKANQGBASA-N -1 3 356.418 4.018 1 0 biogenic,in-vitro FIAFHM Cc1nc2c(c(=O)[n-]1)[C@H](c1cccc(Br)c1)C1=C(CCCC1)N2 ZINC000103157193 209247456 /nfs/dbraw/zinc/24/74/56/209247456.db2.gz JEFCDZJPJLDJED-OAHLLOKOSA-N -1 3 372.266 4.226 1 0 FIAFHM Cc1nc2c(c(=O)[n-]1)[C@H](c1cccc(Br)c1)C1CCCCC1=N2 ZINC000103157193 209247458 /nfs/dbraw/zinc/24/74/58/209247458.db2.gz JEFCDZJPJLDJED-OAHLLOKOSA-N -1 3 372.266 4.226 1 0 FIAFHM Cc1nc(-c2ccccc2[O-])n(CCc2cccc(F)c2)c(=O)c1C(C)C ZINC000028522648 207963863 /nfs/dbraw/zinc/96/38/63/207963863.db2.gz KRYJDLCTPNQQMJ-UHFFFAOYSA-N -1 3 366.436 4.430 1 0 FIAFHM O=C1c2ccccc2[N-][C@@]2(C(F)(F)F)c3[nH]c4ccccc4c3CCN12 ZINC000040405939 208253120 /nfs/dbraw/zinc/25/31/20/208253120.db2.gz YWBZDWUIAQJHNQ-SFHVURJKSA-N -1 3 357.335 4.007 1 0 FIAFHM COc1ccc(Cl)c(C[C@@H]2c3cc([O-])c(Cl)cc3CCN2C)c1 ZINC000045228785 208328387 /nfs/dbraw/zinc/32/83/87/208328387.db2.gz CIZJWUMBIRRKGW-QGZVFWFLSA-N -1 3 352.261 4.479 1 0 FIAFHM O=S(=O)(c1c2cc(Cl)ccc2[n-]c1-c1ncc[nH]1)c1ccccc1 ZINC000005974648 581102218 /nfs/dbraw/zinc/10/22/18/581102218.db2.gz GWNVZICSCAVKDH-UHFFFAOYSA-N -1 3 357.822 4.044 1 0 FIAFHM CCOC(=O)c1c(C)c(-c2ccccc2)sc1[N-]C(=O)C(F)(F)F ZINC000045317909 208329966 /nfs/dbraw/zinc/32/99/66/208329966.db2.gz MDBUWNGZDDXHBH-UHFFFAOYSA-N -1 3 357.353 4.401 1 0 FIAFHM CC(C)(C)NC(=O)c1c2c(sc1[N-]C(=O)C(F)(F)F)CCCCC2 ZINC000103300919 209252440 /nfs/dbraw/zinc/25/24/40/209252440.db2.gz TZVCWCPZUHJTPD-UHFFFAOYSA-N -1 3 362.417 4.046 1 0 FIAFHM O=S(=O)([N-]c1cccc2ncccc12)c1ccc2nc3cc[nH]cc-3c2c1 ZINC000102328226 209234701 /nfs/dbraw/zinc/23/47/01/209234701.db2.gz UHIJOOAMRRVCOP-UHFFFAOYSA-N -1 3 374.425 4.065 1 0 FIAFHM Cc1ccc(Cn2c(CN3CCC(C(=O)[O-])CC3)cc3ccccc32)cc1 ZINC000008610354 207239683 /nfs/dbraw/zinc/23/96/83/207239683.db2.gz DHXHXEOYTNEJMY-UHFFFAOYSA-N -1 3 362.473 4.295 1 0 FIAFHM Cc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)[N-]C3=O)c1C ZINC000034804120 208111317 /nfs/dbraw/zinc/11/13/17/208111317.db2.gz GITAHVASPSHUFI-UHFFFAOYSA-N -1 3 356.381 4.194 1 0 FIAFHM CSc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)[N-]C2=O ZINC000036161230 208149414 /nfs/dbraw/zinc/14/94/14/208149414.db2.gz LKGYNKMSNWPZOA-UHFFFAOYSA-N -1 3 374.421 4.299 1 0 FIAFHM CCOC(=O)c1cc(C2CCN(C[C@@H](C)CC)C2=S)c(C(=O)CC)[n-]1 ZINC000006412280 207139850 /nfs/dbraw/zinc/13/98/50/207139850.db2.gz IXEMNEVJGLGXIY-LBPRGKRZSA-N -1 3 364.511 4.134 1 0 FIAFHM COc1ccc(Cl)c(C[C@H]2c3cc([O-])c(Cl)cc3CCN2C)c1 ZINC000045228782 208326500 /nfs/dbraw/zinc/32/65/00/208326500.db2.gz CIZJWUMBIRRKGW-KRWDZBQOSA-N -1 3 352.261 4.479 1 0 FIAFHM COc1cc(C[C@H]2c3cc([O-])c(Cl)cc3CCN2C)c(OC)cc1C ZINC000045229555 208326669 /nfs/dbraw/zinc/32/66/69/208326669.db2.gz ZNSZIIRJGKKCAF-KRWDZBQOSA-N -1 3 361.869 4.143 1 0 FIAFHM COc1cc2c([O-])c3c(c(-c4ccc(C)cc4)c2cc1OC)C(=O)OC3 ZINC000103187907 209246913 /nfs/dbraw/zinc/24/69/13/209246913.db2.gz HANMGMAKOOBPNB-UHFFFAOYSA-N -1 3 350.370 4.208 1 0 FIAFHM CC(C)(C)NC(=O)c1oc2ccccc2c1[N-]C(=O)c1c(F)cccc1F ZINC000007001727 207182857 /nfs/dbraw/zinc/18/28/57/207182857.db2.gz FZRRSQLNEYWTMJ-UHFFFAOYSA-N -1 3 372.371 4.492 1 0 FIAFHM CN1CCc2cc(Cl)c([O-])cc2[C@H](c2ccccc2Br)C1 ZINC000036238006 208151485 /nfs/dbraw/zinc/15/14/85/208151485.db2.gz YFZYRKUTAITPML-AWEZNQCLSA-N -1 3 366.686 4.428 1 0 FIAFHM Cc1ccc(C2=NN(c3nc([O-])cs3)[C@@H](c3ccccc3C)C2)cc1C ZINC000095574360 209082004 /nfs/dbraw/zinc/08/20/04/209082004.db2.gz USKWMNFMQYXZEE-LJQANCHMSA-N -1 3 363.486 4.392 1 0 FIAFHM COc1c(C)c([C@@H](O)[C@H](C)O)c2[nH]c3ccc(CC=C(C)C)cc3c2c1[O-] ZINC000006068931 560205006 /nfs/dbraw/zinc/20/50/06/560205006.db2.gz SALJSBDYICZFIP-RBZFPXEDSA-N -1 3 369.461 4.267 1 0 in-vitro FIAFHM O=C(N[O-])Nc1nc(/C=C/c2ccccc2)nc2sc3c(c21)CCCC3 ZINC000096923823 209161961 /nfs/dbraw/zinc/16/19/61/209161961.db2.gz NSNSTJSDKJKKOZ-ZHACJKMWSA-N -1 3 366.446 4.251 1 0 FIAFHM Cc1c[nH]c(-c2[n-]c3ccc(Cl)cc3c2S(=O)(=O)c2ccccc2)n1 ZINC000005892919 207122045 /nfs/dbraw/zinc/12/20/45/207122045.db2.gz YZEAJCOIBSMIOB-UHFFFAOYSA-N -1 3 371.849 4.353 1 0 FIAFHM CCC(=O)c1c([O-])n(O)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc21 ZINC000013493892 207463764 /nfs/dbraw/zinc/46/37/64/207463764.db2.gz PIQRROMZTHZMAK-UHFFFAOYSA-N -1 3 373.796 4.474 1 0 FIAFHM COc1c([O-])c(CC=C(C)C)c(O)c2c1O[C@@H](c1ccccc1)CC2=O ZINC000014819381 210181737 /nfs/dbraw/zinc/18/17/37/210181737.db2.gz IMGRRXXTMXIKTA-MRXNPFEDSA-N -1 3 354.402 4.322 1 0 FIAFHM O=[N+]([O-])C(=C(Cl)C(Cl)Br)c1nc2ccccc2[n-]1 ZINC000001883428 210372725 /nfs/dbraw/zinc/37/27/25/210372725.db2.gz RMCNNLINCVFSIL-CLFYSBASSA-N -1 3 350.987 4.011 3 0 FIAFHM O=C(Nc1ccccc1)c1ccccc1NC(=S)c1ccc(O)cc1[O-] ZINC000103194529 222324580 /nfs/dbraw/zinc/32/45/80/222324580.db2.gz ZRUCNYNJCWYIKJ-UHFFFAOYSA-N -1 3 364.426 4.138 1 0 FIAFHM O=c1c2ccccc2nc(-c2ccccc2)n1-c1nc2c(cccc2[O-])s1 ZINC000103218535 222326522 /nfs/dbraw/zinc/32/65/22/222326522.db2.gz APSQGQXZLJNNJY-UHFFFAOYSA-N -1 3 371.421 4.368 1 0 FIAFHM O=C1[N-]C(=O)c2c1c1c(cc2-c2ccccc2Cl)oc2ccc(O)cc21 ZINC000036161261 581098172 /nfs/dbraw/zinc/09/81/72/581098172.db2.gz KGAPFKLOTLAAMY-UHFFFAOYSA-N -1 3 363.756 4.496 1 0 FIAFHM [O-]c1cc(Cl)c([C@@H]2NC=N[C@@H]2c2ccc(O)cc2Cl)c(Cl)c1 ZINC000013558455 211038730 /nfs/dbraw/zinc/03/87/30/211038730.db2.gz ZGYGDLBCSDNAFX-CABCVRRESA-N -1 3 357.624 4.472 1 0 FIAFHM Cc1cccc([C@@H]2CC(c3ccc(C)c(C)c3)=NN2c2nc([O-])cs2)c1 ZINC000095575521 221962436 /nfs/dbraw/zinc/96/24/36/221962436.db2.gz DINGLXQCPYVJND-IBGZPJMESA-N -1 3 363.486 4.392 1 0 FIAFHM Cc1ccc([C@@H]2CC(c3ccc(C)c(C)c3)=NN2c2nc([O-])cs2)cc1 ZINC000095577359 221962494 /nfs/dbraw/zinc/96/24/94/221962494.db2.gz CKYMQKPEKCVHMI-IBGZPJMESA-N -1 3 363.486 4.392 1 0 FIAFHM C[C@H](Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(=O)C=C([O-])C1 ZINC000102895333 222313965 /nfs/dbraw/zinc/31/39/65/222313965.db2.gz FVEVQUBFQXFSNY-QMMMGPOBSA-N -1 3 368.273 4.430 1 0 FIAFHM COc1c(C)c([C@@H](O)[C@@H](C)O)c2[nH]c3ccc(CC=C(C)C)cc3c2c1[O-] ZINC000006068930 560205025 /nfs/dbraw/zinc/20/50/25/560205025.db2.gz SALJSBDYICZFIP-XCLFUZPHSA-N -1 3 369.461 4.267 1 0 in-vitro FIAFHM COc1ccc2c(c1)[C@H](CC[N-]C(=O)C(F)(F)F)[C@@H](c1ccccc1)C2 ZINC000013491244 211035689 /nfs/dbraw/zinc/03/56/89/211035689.db2.gz LBYVRCORGULJGD-IAGOWNOFSA-N -1 3 363.379 4.187 1 0 FIAFHM COc1c(C)c([C@H](O)[C@H](C)O)c2[nH]c3ccc(CC=C(C)C)cc3c2c1[O-] ZINC000006068929 560205028 /nfs/dbraw/zinc/20/50/28/560205028.db2.gz SALJSBDYICZFIP-RNODOKPDSA-N -1 3 369.461 4.267 1 0 in-vitro FIAFHM COc1ccc(-c2coc3cc4c(c([O-])c3c2=O)C=CC(C)(C)O4)cc1 ZINC000013311944 560214269 /nfs/dbraw/zinc/21/42/69/560214269.db2.gz QJSPPBAASCPSJB-UHFFFAOYSA-N -1 3 350.370 4.358 1 0 biogenic,in-vitro FIAFHM O=c1c2ccccc2nc(-c2ccccc2)n1-c1nc2cccc([O-])c2s1 ZINC000103218532 222326602 /nfs/dbraw/zinc/32/66/02/222326602.db2.gz UNNWXUYQRWVEGQ-UHFFFAOYSA-N -1 3 371.421 4.368 1 0 FIAFHM C[C@](c1c[nH]c2c1cccc2[N-]S(C)(=O)=O)(c1ccc(F)cc1)C1CC1 ZINC000028824246 581094160 /nfs/dbraw/zinc/09/41/60/581094160.db2.gz MIAURGNSNSBTNK-HXUWFJFHSA-N -1 3 372.465 4.395 1 0 FIAFHM C[C@@H](C(=O)C1c2cccc([O-])c2C(=O)c2c(O)cccc21)c1ccccc1 ZINC000013862173 211063447 /nfs/dbraw/zinc/06/34/47/211063447.db2.gz OMIHAHIFOQOGBE-CYBMUJFWSA-N -1 3 358.393 4.147 1 0 FIAFHM O=C1c2c([O-])cccc2Cc2ccc(Cc3ccc(Cl)cc3)c(O)c21 ZINC000013736911 211055239 /nfs/dbraw/zinc/05/52/39/211055239.db2.gz WBVUMKYZQRLBEQ-UHFFFAOYSA-N -1 3 350.801 4.477 1 0 FIAFHM Cc1cnc(N2C(=O)CS[C@@H]2c2cc3ccccc3[n-]c2=S)s1 ZINC000103175752 222323077 /nfs/dbraw/zinc/32/30/77/222323077.db2.gz OJCFWNQQGQKQAI-OAHLLOKOSA-N -1 3 359.501 4.067 1 0 FIAFHM O=C1CS[C@H](c2cc3ccccc3[n-]c2=S)N1c1ccc(F)cc1 ZINC000103175748 222323482 /nfs/dbraw/zinc/32/34/82/222323482.db2.gz PGTUWQLMUUMYLR-GOSISDBHSA-N -1 3 356.447 4.441 1 0 FIAFHM COc1ccc(-c2cc3ccc4c(c3oc2=O)C=CC(C)(C)O4)c([O-])c1 ZINC000085956026 571792257 /nfs/dbraw/zinc/79/22/57/571792257.db2.gz HYXYVJUECMXNLJ-UHFFFAOYSA-N -1 3 350.370 4.358 1 0 endogenous,in-man FIAFHM COC(=O)c1c(N)oc2c1c(Sc1cccc(F)c1)c([O-])c(C)c2C ZINC000064539329 221148174 /nfs/dbraw/zinc/14/81/74/221148174.db2.gz SKOLOSGLRPYRKX-UHFFFAOYSA-N -1 3 361.394 4.414 1 0 FIAFHM COc1ccc2c(c1)C(CC[N-]C(=O)C(F)(F)F)=C(c1ccccc1)C2 ZINC000000841083 219328951 /nfs/dbraw/zinc/32/89/51/219328951.db2.gz RNQHQDOYQDLKDV-UHFFFAOYSA-N -1 3 361.363 4.231 1 0 FIAFHM CC1(C)CCC[C@]2(C)[C@@H](Cc3c(O)ccc([O-])c3C=O)[C@](C)(O)CC[C@@H]12 ZINC000013393227 220066715 /nfs/dbraw/zinc/06/67/15/220066715.db2.gz ASIYDTZMRHYFMC-YUVXSKOASA-N -1 3 360.494 4.446 1 0 FIAFHM CC(=O)Nc1ccc2oc(-c3ccc(C(F)(F)F)cc3)c([O-])c(=O)c2c1 ZINC000058575792 221121560 /nfs/dbraw/zinc/12/15/60/221121560.db2.gz CMXTUVLKNXKXOP-UHFFFAOYSA-N -1 3 363.291 4.143 1 0 FIAFHM O=C([O-])[C@]1(F)CCCN(CCC=C(c2ccccc2)c2ccccc2)C1 ZINC000066263304 221244149 /nfs/dbraw/zinc/24/41/49/221244149.db2.gz KYVIFZVYZUQCME-QFIPXVFZSA-N -1 3 353.437 4.397 1 0 FIAFHM COc1ccc(Nc2cc3c(cc2Nc2ccccc2)C(=O)[N-]C3=O)cc1 ZINC000013735559 220092408 /nfs/dbraw/zinc/09/24/08/220092408.db2.gz LESFPZSUPOHBIP-UHFFFAOYSA-N -1 3 359.385 4.066 1 0 FIAFHM Cc1c(Cl)ccc2c(=O)c(C(=O)NC34CC5CC(CC(C5)C3)C4)c[n-]c12 ZINC000066098020 221241947 /nfs/dbraw/zinc/24/19/47/221241947.db2.gz YLAXCBARKHQKRF-UHFFFAOYSA-N -1 3 370.880 4.189 1 0 FIAFHM COc1c2c(cc3occ(-c4ccc([O-])cc4)c(=O)c31)OC(C)(C)C=C2 ZINC000013311946 291081505 /nfs/dbraw/zinc/08/15/05/291081505.db2.gz GIVRDLOWBBXCNM-UHFFFAOYSA-N -1 3 350.370 4.358 1 0 biogenic,in-vitro FIAFHM COc1ccc2c(c1)[C@@H](CC[N-]C(=O)C(F)(F)F)[C@H](c1ccccc1)C2 ZINC000013491245 220069280 /nfs/dbraw/zinc/06/92/80/220069280.db2.gz LBYVRCORGULJGD-IRXDYDNUSA-N -1 3 363.379 4.187 1 0 FIAFHM COc1c(C)c([C@H](O)[C@@H](C)O)c2[nH]c3ccc(CC=C(C)C)cc3c2c1[O-] ZINC000006068927 560205009 /nfs/dbraw/zinc/20/50/09/560205009.db2.gz SALJSBDYICZFIP-ZUOKHONESA-N -1 3 369.461 4.267 1 0 in-vitro FIAFHM COc1ccc2[nH]c(-c3ccccc3)c(CC[N-]C(=O)C(F)(F)F)c2c1 ZINC000013740887 220091984 /nfs/dbraw/zinc/09/19/84/220091984.db2.gz SQUTYNCSKUUFJM-UHFFFAOYSA-N -1 3 362.351 4.065 1 0 FIAFHM CCOC(=O)CN([O-])C(=O)NC/C=C(\C)CC/C=C(\C)CCC=C(C)C ZINC000026822081 220522033 /nfs/dbraw/zinc/52/20/33/220522033.db2.gz IQJNVJRDVSJNNU-OUBUNXTGSA-N -1 3 366.502 4.370 1 0 FIAFHM [O-]c1cc(Cl)ccc1C(=S)NCc1ccc(Br)cc1 ZINC000058494306 221120522 /nfs/dbraw/zinc/12/05/22/221120522.db2.gz PZWFJXVDGGZVLL-UHFFFAOYSA-N -1 3 356.672 4.273 1 0 FIAFHM O=C1CS[C@@H](c2cc3ccccc3[n-]c2=S)N1c1ccc(F)cc1 ZINC000103175749 222323083 /nfs/dbraw/zinc/32/30/83/222323083.db2.gz PGTUWQLMUUMYLR-SFHVURJKSA-N -1 3 356.447 4.441 1 0 FIAFHM Cc1cnc(N2C(=O)CS[C@H]2c2cc3ccccc3[n-]c2=S)s1 ZINC000103175751 222323193 /nfs/dbraw/zinc/32/31/93/222323193.db2.gz OJCFWNQQGQKQAI-HNNXBMFYSA-N -1 3 359.501 4.067 1 0 FIAFHM C[C@@H](Oc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CC(=O)C=C([O-])C1 ZINC000102895335 222313169 /nfs/dbraw/zinc/31/31/69/222313169.db2.gz FVEVQUBFQXFSNY-MRVPVSSYSA-N -1 3 368.273 4.430 1 0 FIAFHM CCC(=O)c1c([O-])n(O)c2cc(NC(=O)Nc3ccccc3Cl)ccc21 ZINC000018169310 220226685 /nfs/dbraw/zinc/22/66/85/220226685.db2.gz OFLBQMCGPJXXAT-UHFFFAOYSA-N -1 3 373.796 4.474 1 0 FIAFHM CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)ccc2-c2nnn[n-]2)cc1 ZINC000066138874 221243049 /nfs/dbraw/zinc/24/30/49/221243049.db2.gz CCAYEYRKEDRZLK-UHFFFAOYSA-N -1 3 355.829 4.070 3 0 FIAFHM CC(C)(C)c1ccc(C(=O)Nc2cc(Cl)ccc2-c2nn[n-]n2)cc1 ZINC000066138874 221243051 /nfs/dbraw/zinc/24/30/51/221243051.db2.gz CCAYEYRKEDRZLK-UHFFFAOYSA-N -1 3 355.829 4.070 3 0 FIAFHM O=C1C=C([O-])CC(COc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1 ZINC000102893975 222313130 /nfs/dbraw/zinc/31/31/30/222313130.db2.gz MCGIWMAVEWETEI-UHFFFAOYSA-N -1 3 354.246 4.041 1 0 FIAFHM Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(-c3nnn[n-]3)cc2)cc1 ZINC000034867401 581093090 /nfs/dbraw/zinc/09/30/90/581093090.db2.gz VQNSFIPZNLIAGC-UHFFFAOYSA-N -1 3 370.338 4.047 1 0 FIAFHM Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(-c3nn[n-]n3)cc2)cc1 ZINC000034867401 581093093 /nfs/dbraw/zinc/09/30/93/581093093.db2.gz VQNSFIPZNLIAGC-UHFFFAOYSA-N -1 3 370.338 4.047 1 0 FIAFHM COc1ccc2c(c1)[C@H](CC[N-]C(=O)C(F)(F)F)[C@H](c1ccccc1)C2 ZINC000013491243 220069996 /nfs/dbraw/zinc/06/99/96/220069996.db2.gz LBYVRCORGULJGD-SJORKVTESA-N -1 3 363.379 4.187 1 0 FIAFHM CC[C@@H](C)c1cc(-c2n[nH]cc2-c2ccc3c(c2)OCO3)c([O-])cc1O ZINC000028461985 220576401 /nfs/dbraw/zinc/57/64/01/220576401.db2.gz OHOJLMASLIOMNZ-LLVKDONJSA-N -1 3 352.390 4.397 1 0 FIAFHM COc1ccc(NC(=O)c2c(C)c(C)sc2[N-]C(=O)C(F)(F)F)cc1 ZINC000103300927 222333770 /nfs/dbraw/zinc/33/37/70/222333770.db2.gz NPVRPTRIRHRXQA-UHFFFAOYSA-N -1 3 372.368 4.127 1 0 FIAFHM Cc1cccc(C)c1NC(=O)[C@H](NC(=O)c1ccccc1[O-])c1ccccc1 ZINC000000787615 219321694 /nfs/dbraw/zinc/32/16/94/219321694.db2.gz LGTOTOCUYMHRLS-OAQYLSRUSA-N -1 3 374.440 4.119 1 0 FIAFHM CN(c1ccccc1)c1cc2c(cc1N(C)c1ccccc1)C(=O)[N-]C2=O ZINC000013735568 220091967 /nfs/dbraw/zinc/09/19/67/220091967.db2.gz PNXRSOJTSRJLPV-UHFFFAOYSA-N -1 3 357.413 4.106 1 0 FIAFHM COc1cc([O-])c2c(c1CC=C(C)C)O[C@H](c1ccc(O)cc1)CC2=O ZINC000014819320 220134188 /nfs/dbraw/zinc/13/41/88/220134188.db2.gz OWTSKJPRWFIYHU-SFHVURJKSA-N -1 3 354.402 4.322 1 0 FIAFHM CCCN(c1c(CC)cccc1CC)S(=O)(=O)c1ccc([O-])c(C)c1 ZINC000028568908 581094196 /nfs/dbraw/zinc/09/41/96/581094196.db2.gz OQSPUFMFVJYHSB-UHFFFAOYSA-N -1 3 361.507 4.431 1 0 FIAFHM