smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(=O)c2c([O-])c3c(cc2o1)OC(C)(C)CC3 ZINC000003472118 560188929 /nfs/dbraw/zinc/18/89/29/560188929.db2.gz IQJZOBSXWBOFSO-UHFFFAOYSA-N -1 3 260.289 2.911 1 0 in-vitro CFAFHM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)CC3 ZINC000003472118 560188930 /nfs/dbraw/zinc/18/89/30/560188930.db2.gz IQJZOBSXWBOFSO-UHFFFAOYSA-N -1 3 260.289 2.911 1 0 in-vitro CFAFHM [O-]c1ccc2c(c1)O[C@@H]1CCc3cc(O)ccc3C1=N2 ZINC000012353750 581101478 /nfs/dbraw/zinc/10/14/78/581101478.db2.gz YVCCFKDKQAZFTM-CQSZACIVSA-N -1 3 267.284 2.926 1 0 CFAFHM C[C@H]1CCC[C@H](C[C@@H]2Cc3cc([O-])cc(O)c3C(=O)O2)O1 ZINC000005751964 170137189 /nfs/dbraw/zinc/13/71/89/170137189.db2.gz WOMKDMUZNBFXKG-BIMULSAOSA-N -1 3 292.331 2.527 1 0 in-vitro CFAFHM C[C@@H]1CCC(=O)CCCCc2cc([O-])cc(O)c2C(=O)O1 ZINC000040763263 174397171 /nfs/dbraw/zinc/39/71/71/174397171.db2.gz OZXRHWAXCRAAFL-SNVBAGLBSA-N -1 3 292.331 2.719 1 0 CFAFHM O=C1[N-]C(=O)c2cc(OCCCc3ccccc3)ccc21 ZINC000072105325 176316173 /nfs/dbraw/zinc/31/61/73/176316173.db2.gz NQNQRKGZTABJES-UHFFFAOYSA-N -1 3 281.311 2.582 1 0 CFAFHM CC(=O)NC(=O)N([O-])[C@H](C)c1cc2ccccc2s1 ZINC000011688498 170432180 /nfs/dbraw/zinc/43/21/80/170432180.db2.gz ONAFXCMLXCRAGO-MRVPVSSYSA-N -1 3 278.333 2.910 1 0 CFAFHM COC(=O)c1ccc2c3c(c(C(C)C)cc2c1)C(=O)[N-]C3=O ZINC000045298385 175354722 /nfs/dbraw/zinc/35/47/22/175354722.db2.gz YUQPIFCUCUBQQI-UHFFFAOYSA-N -1 3 297.310 2.633 1 0 CFAFHM Cc1nn(-c2ccc(Cl)cc2Cl)cc1-c1nnn[n-]1 ZINC000096938402 185133114 /nfs/dbraw/zinc/13/31/14/185133114.db2.gz FJKWYQSAJAULQZ-UHFFFAOYSA-N -1 3 295.133 2.668 1 0 CFAFHM CC(C)n1nc(-c2ccc(F)c([O-])c2)c2c1ncnc2N ZINC000008581909 170341651 /nfs/dbraw/zinc/34/16/51/170341651.db2.gz CJMMCIXRPVLDBH-UHFFFAOYSA-N -1 3 287.298 2.501 1 0 CFAFHM Cc1c(=O)[n-]c(N(C)C)nc1[C@@H](C)c1c(F)cccc1F ZINC000021982766 171344721 /nfs/dbraw/zinc/34/47/21/171344721.db2.gz AUVZNKJXGYXDKP-QMMMGPOBSA-N -1 3 293.317 2.574 1 0 CFAFHM [NH3+][C@H](CCCCSc1cc(Cl)ccc1[O-])C(=O)[O-] ZINC000026018595 171471062 /nfs/dbraw/zinc/47/10/62/171471062.db2.gz IMKODUFTWGCPKD-SECBINFHSA-N -1 3 289.784 2.720 1 0 CFAFHM Cc1cc(O)cc(C)c1C=Cc1cncc(-c2nnn[n-]2)c1 ZINC000038149971 174134556 /nfs/dbraw/zinc/13/45/56/174134556.db2.gz ILTYMFZEBAKYFU-ARJAWSKDSA-N -1 3 293.330 2.755 1 0 CFAFHM Cc1cc(O)cc(C)c1C=Cc1cncc(-c2nn[n-]n2)c1 ZINC000038149971 174134559 /nfs/dbraw/zinc/13/45/59/174134559.db2.gz ILTYMFZEBAKYFU-ARJAWSKDSA-N -1 3 293.330 2.755 1 0 CFAFHM Cc1coc2cc(-c3cc([O-])cc(O)c3)oc(=O)c12 ZINC000045357799 175361959 /nfs/dbraw/zinc/36/19/59/175361959.db2.gz ZOUCVSSPGCRMBQ-UHFFFAOYSA-N -1 3 258.229 2.773 1 0 CFAFHM [O-]c1ccc2c(c1)O[C@@H]1Cc3cc(O)ccc3C1=N2 ZINC000012353741 581101437 /nfs/dbraw/zinc/10/14/37/581101437.db2.gz BBAHLFZPNXNEGK-CQSZACIVSA-N -1 3 253.257 2.536 1 0 CFAFHM O=C1[N-]C(=O)c2cc(SC3CCCCC3)ccc21 ZINC000095580608 185010956 /nfs/dbraw/zinc/01/09/56/185010956.db2.gz LKPIFWUZZXRCDC-UHFFFAOYSA-N -1 3 261.346 2.995 1 0 CFAFHM O=C(Oc1cccc2oc(=O)[n-]c21)c1ccc(Cl)cc1 ZINC000095604460 185014906 /nfs/dbraw/zinc/01/49/06/185014906.db2.gz ZFWCOBCNWWOUNW-UHFFFAOYSA-N -1 3 289.674 2.994 1 0 CFAFHM O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(O)ccc1[O-] ZINC000040403427 174253652 /nfs/dbraw/zinc/25/36/52/174253652.db2.gz WUKFAHNMIHAGQS-UHFFFAOYSA-N -1 3 287.359 2.796 1 0 CFAFHM O=C(Oc1cccc2oc(=O)[n-]c21)c1cccc(Cl)c1 ZINC000095603311 185015514 /nfs/dbraw/zinc/01/55/14/185015514.db2.gz OFQRCQXYCPGQNQ-UHFFFAOYSA-N -1 3 289.674 2.994 1 0 CFAFHM CC(C)c1ccc(C=CC(=O)[N-]C2=NC(=O)CS2)cc1 ZINC000095755591 185026243 /nfs/dbraw/zinc/02/62/43/185026243.db2.gz YEPOZYOZNJRFOM-VMPITWQZSA-N -1 3 288.372 2.569 1 0 CFAFHM COc1ccccc1N1C(=S)N=NC1c1ccccc1[O-] ZINC000006533686 170211344 /nfs/dbraw/zinc/21/13/44/170211344.db2.gz KKLIQHRVSZLVDT-UHFFFAOYSA-N -1 3 299.355 2.937 1 0 CFAFHM Cc1cc([S@](=O)Cc2cc(=O)[nH][n-]2)c(C)cc1Cl ZINC000095553630 185008715 /nfs/dbraw/zinc/00/87/15/185008715.db2.gz LLYDYCITFBXENR-SFHVURJKSA-N -1 3 284.768 2.693 1 0 CFAFHM Nc1nc(-c2ccc(Oc3ccccc3)cc2)cc(=O)[n-]1 ZINC000071630209 176236123 /nfs/dbraw/zinc/23/61/23/176236123.db2.gz PNLVWRDZAMFMQH-UHFFFAOYSA-N -1 3 279.299 2.811 1 0 CFAFHM CN(C)c1ccc(-c2nc3ccc([O-])cc3o2)cn1 ZINC000049047222 522128025 /nfs/dbraw/zinc/12/80/25/522128025.db2.gz HMECLUHCEMVGIG-UHFFFAOYSA-N -1 3 255.277 2.661 1 0 CFAFHM COc1c([O-])ccc2c1O[C@H](c1ccc(O)cc1)CC2=O ZINC000014806944 571724010 /nfs/dbraw/zinc/72/40/10/571724010.db2.gz BMGKZGNJRBKRFC-AWEZNQCLSA-N -1 3 286.283 2.813 1 0 endogenous,in-man CFAFHM CSc1cc(/C=C/c2ccc([O-])cc2)nc(N)n1 ZINC000096914143 185129491 /nfs/dbraw/zinc/12/94/91/185129491.db2.gz WSSWTZKODPCZAQ-GORDUTHDSA-N -1 3 259.334 2.657 1 0 CFAFHM [O-]c1cc(O)cc2ncn(-c3ccc(O)cc3)c(=S)c12 ZINC000013685486 581101501 /nfs/dbraw/zinc/10/15/01/581101501.db2.gz UMIQKPGMIZNJPF-UHFFFAOYSA-N -1 3 286.312 2.872 1 0 CFAFHM COc1cc([O-])cc2c1/C(=C/c1ccc(O)cc1)C(=O)O2 ZINC000070454603 290855745 /nfs/dbraw/zinc/85/57/45/290855745.db2.gz RVZXSEMJMMVLJJ-SDQBBNPISA-N -1 3 284.267 2.566 1 0 biogenic,in-vitro CFAFHM O=c1oc2ccc(O)cc2cc1-c1ccc([O-])cc1 ZINC000040422029 174258006 /nfs/dbraw/zinc/25/80/06/174258006.db2.gz XUTYAUVYVISBAC-UHFFFAOYSA-N -1 3 254.241 2.871 1 0 CFAFHM NN(c1ccccn1)c1c([O-])ccc2ccccc21 ZINC000086860944 295279651 /nfs/dbraw/zinc/27/96/51/295279651.db2.gz KMAVLXOHWQZZQQ-UHFFFAOYSA-N -1 3 251.289 2.952 2 0 CFAFHM [O-]c1ccc(-c2nnc(-c3cccc(CO)c3)o2)cc1 ZINC000049112028 527636734 /nfs/dbraw/zinc/63/67/34/527636734.db2.gz FWWGCZKNDQEYKX-UHFFFAOYSA-N -1 3 268.272 2.602 1 0 CFAFHM Cc1cc(=O)c2c(cc3c(c2[O-])CC[C@@H](C)CO3)o1 ZINC000003197496 560188671 /nfs/dbraw/zinc/18/86/71/560188671.db2.gz XSGWRNKNCNDJLK-MRVPVSSYSA-N -1 3 260.289 2.768 1 0 in-vitro CFAFHM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC[C@H](C)CC3 ZINC000003197496 560188672 /nfs/dbraw/zinc/18/86/72/560188672.db2.gz XSGWRNKNCNDJLK-MRVPVSSYSA-N -1 3 260.289 2.768 1 0 in-vitro CFAFHM COc1cc([O-])c2c(c1)O[C@@H](c1ccccc1O)CC2=O ZINC000014806243 560226331 /nfs/dbraw/zinc/22/63/31/560226331.db2.gz RWLCJUJOUDVNQX-CQSZACIVSA-N -1 3 286.283 2.813 1 0 biogenic,in-vitro CFAFHM [O-]c1cc(Cn2ccnc2)ccc1Oc1cccc(F)n1 ZINC000095577985 185011306 /nfs/dbraw/zinc/01/13/06/185011306.db2.gz QYSODJQOQSMKMY-UHFFFAOYSA-N -1 3 285.278 2.963 1 0 CFAFHM Cc1c(=O)[n-]c(N(C)C)nc1[C@H](C)c1c(F)cccc1F ZINC000021982764 171344930 /nfs/dbraw/zinc/34/49/30/171344930.db2.gz AUVZNKJXGYXDKP-MRVPVSSYSA-N -1 3 293.317 2.574 1 0 CFAFHM [O-]c1ccc2c(c1)O[C@H]1Cc3cc(O)ccc3C1=N2 ZINC000012353744 581101524 /nfs/dbraw/zinc/10/15/24/581101524.db2.gz BBAHLFZPNXNEGK-AWEZNQCLSA-N -1 3 253.257 2.536 1 0 CFAFHM O=C(c1nc2ccc(O)cc2s1)c1cccc([O-])c1 ZINC000095556332 185009133 /nfs/dbraw/zinc/00/91/33/185009133.db2.gz GXWWBPPCAWVCJU-UHFFFAOYSA-N -1 3 271.297 2.939 1 0 CFAFHM Cc1cccc(C(=O)Oc2cccc3oc(=O)[n-]c32)c1 ZINC000095601861 185015216 /nfs/dbraw/zinc/01/52/16/185015216.db2.gz KPUXKQLXPIBYHR-UHFFFAOYSA-N -1 3 269.256 2.649 1 0 CFAFHM CCCCN1C(=O)c2cccc3cc([O-])cc(c32)C1=O ZINC000005298142 170084045 /nfs/dbraw/zinc/08/40/45/170084045.db2.gz UWUXGZDRMLXYDI-UHFFFAOYSA-N -1 3 269.300 2.942 3 0 CFAFHM Cc1nn(-c2ccc(Cl)c(Cl)c2)cc1-c1nnn[n-]1 ZINC000096938404 185133357 /nfs/dbraw/zinc/13/33/57/185133357.db2.gz JTJXDLDPMDYVOB-UHFFFAOYSA-N -1 3 295.133 2.668 1 0 CFAFHM c1ccc(CCc2ccccc2-c2nnn[n-]2)cc1 ZINC000034419528 372508317 /nfs/dbraw/zinc/50/83/17/372508317.db2.gz JYHUUGDTZIEUOP-UHFFFAOYSA-N -1 3 250.305 2.652 2 0 CFAFHM c1ccc(CCc2ccccc2-c2nn[n-]n2)cc1 ZINC000034419528 372508324 /nfs/dbraw/zinc/50/83/24/372508324.db2.gz JYHUUGDTZIEUOP-UHFFFAOYSA-N -1 3 250.305 2.652 2 0 CFAFHM O=C(c1c[n-]c2ccc(F)cc2c1=O)N1CCCCCC1 ZINC000008677569 170344987 /nfs/dbraw/zinc/34/49/87/170344987.db2.gz RPUNUIIXLMGCLG-UHFFFAOYSA-N -1 3 288.322 2.683 3 0 CFAFHM C[C@H]1C[C@H](O)CCCCCc2cc([O-])cc(O)c2C(=O)O1 ZINC000040567456 174337941 /nfs/dbraw/zinc/33/79/41/174337941.db2.gz PQJJJIPGQCKGDU-CMPLNLGQSA-N -1 3 294.347 2.511 1 0 CFAFHM CCCCCCNC(=S)[P@@](=O)([O-])[C@H](N)C(C)C ZINC000040651306 174364784 /nfs/dbraw/zinc/36/47/84/174364784.db2.gz UNYJDMVNKAVUQP-JTQLQIEISA-N -1 3 280.374 2.652 1 0 CFAFHM CCCCCCNC(=S)[P@](=O)([O-])[C@H](N)C(C)C ZINC000040651306 174364785 /nfs/dbraw/zinc/36/47/85/174364785.db2.gz UNYJDMVNKAVUQP-JTQLQIEISA-N -1 3 280.374 2.652 1 0 CFAFHM COC(=O)c1ccc2cc(C(C)C)c3c(c2c1)C(=O)[N-]C3=O ZINC000045255963 175336670 /nfs/dbraw/zinc/33/66/70/175336670.db2.gz TVHJFFWRCNFNLY-UHFFFAOYSA-N -1 3 297.310 2.633 1 0 CFAFHM COc1ccc([C@@H]2CC(=O)c3c([O-])cccc3O2)cc1O ZINC000006018545 170168643 /nfs/dbraw/zinc/16/86/43/170168643.db2.gz RLUWMAPPHYMOQC-HNNXBMFYSA-N -1 3 286.283 2.813 1 0 CFAFHM C[C@H]1CCC(=O)CCCCc2cc([O-])cc(O)c2C(=O)O1 ZINC000040763265 174397198 /nfs/dbraw/zinc/39/71/98/174397198.db2.gz OZXRHWAXCRAAFL-JTQLQIEISA-N -1 3 292.331 2.719 1 0 CFAFHM [O-]c1cc(O)ccc1-c1n[nH]cc1-c1ccc2c(c1)OCO2 ZINC000045300115 175354842 /nfs/dbraw/zinc/35/48/42/175354842.db2.gz FEKPKUBAVKWVAP-UHFFFAOYSA-N -1 3 296.282 2.884 1 0 CFAFHM C[C@H]1Oc2cc([O-])ccc2N=C1c1ccc(O)cc1 ZINC000053150177 525062120 /nfs/dbraw/zinc/06/21/20/525062120.db2.gz LBUVQMLHJOQGMT-SECBINFHSA-N -1 3 255.273 3.000 1 0 CFAFHM C[C@@H]1CC(=O)c2c(coc2-c2c([O-])cccc2O)[C@@H]1O ZINC000049112264 526218268 /nfs/dbraw/zinc/21/82/68/526218268.db2.gz ONTQFVIAKQPTQW-NXSYQRQQSA-N -1 3 274.272 2.614 1 0 CFAFHM O=c1c2c(cc3oc(-c4ccc(O)cc4)cc([O-])c1-3)OCO2 ZINC000013334825 560214499 /nfs/dbraw/zinc/21/44/99/560214499.db2.gz RNBICTMAHCPSHX-UHFFFAOYSA-N -1 3 298.250 2.600 1 0 biogenic,in-vitro CFAFHM Nc1ncnc2c1c(-c1ccc(F)c([O-])c1)nn2C1CCC1 ZINC000008581914 170341958 /nfs/dbraw/zinc/34/19/58/170341958.db2.gz KUMLEJXITHSWSP-UHFFFAOYSA-N -1 3 299.309 2.645 1 0 CFAFHM C[C@H]1C[C@@H](O)CCCCCc2cc([O-])cc(O)c2C(=O)O1 ZINC000040567460 174337925 /nfs/dbraw/zinc/33/79/25/174337925.db2.gz PQJJJIPGQCKGDU-JQWIXIFHSA-N -1 3 294.347 2.511 1 0 CFAFHM O=C1c2cccc([O-])c2-c2c3c(cc4ccnc1c42)OCO3 ZINC000014620136 560223336 /nfs/dbraw/zinc/22/33/36/560223336.db2.gz DODFKQNXZYACBI-UHFFFAOYSA-N -1 3 291.262 2.881 1 0 biogenic,in-vitro CFAFHM Cc1ccccc1C(=O)Oc1cccc2oc(=O)[n-]c21 ZINC000095601927 185015683 /nfs/dbraw/zinc/01/56/83/185015683.db2.gz PHYGDJPPVXLHNW-UHFFFAOYSA-N -1 3 269.256 2.649 1 0 CFAFHM Cc1ccc(SC[C@@]2(C(F)F)NC(=O)[N-]C2=O)cc1 ZINC000005923155 170155782 /nfs/dbraw/zinc/15/57/82/170155782.db2.gz ZQUZFOUODQPKTN-LBPRGKRZSA-N -1 3 286.303 2.771 1 0 CFAFHM CC(C)n1nc(-c2cc([O-])cc(F)c2)c2c1ncnc2N ZINC000008581900 170341826 /nfs/dbraw/zinc/34/18/26/170341826.db2.gz MJALZBJFTIQSSR-UHFFFAOYSA-N -1 3 287.298 2.501 1 0 CFAFHM COc1ccc2[nH]c(-c3cccc4c3C(=O)[N-]C4=O)cc2c1 ZINC000040939201 174437062 /nfs/dbraw/zinc/43/70/62/174437062.db2.gz MFWCXIFUBVEJFC-UHFFFAOYSA-N -1 3 292.294 2.727 1 0 CFAFHM [O-]c1ccc(-c2nnc(Cn3cnc4ccccc43)o2)cc1 ZINC000045284782 175353614 /nfs/dbraw/zinc/35/36/14/175353614.db2.gz YUBIXKYXIYRHKN-UHFFFAOYSA-N -1 3 292.298 2.840 1 0 CFAFHM Cc1sc2[nH]c(-c3cc(O)ccc3[O-])nc(=O)c2c1C ZINC000096907912 185128441 /nfs/dbraw/zinc/12/84/41/185128441.db2.gz UFNRQLOPUOFBMQ-UHFFFAOYSA-N -1 3 288.328 2.680 1 0 CFAFHM Cc1nn(-c2cc(Cl)cc(Cl)c2)cc1-c1nnn[n-]1 ZINC000096938403 185132766 /nfs/dbraw/zinc/13/27/66/185132766.db2.gz JHVSFYGIQUKAQR-UHFFFAOYSA-N -1 3 295.133 2.668 1 0 CFAFHM C[C@@H]1CC[C@@H](O)CCCCc2cc([O-])cc(O)c2C(=O)O1 ZINC000085995855 290857707 /nfs/dbraw/zinc/85/77/07/290857707.db2.gz DWMVQHSGOMTURZ-PWSUYJOCSA-N -1 3 294.347 2.511 1 0 biogenic,in-vitro CFAFHM CC(C)n1nc(-c2cccc([O-])c2F)c2c1ncnc2N ZINC000008581898 170341772 /nfs/dbraw/zinc/34/17/72/170341772.db2.gz RXNGGTYNZUEFOM-UHFFFAOYSA-N -1 3 287.298 2.501 1 0 CFAFHM Cc1c([O-])cc(O)c2c1O[C@H](c1ccccc1O)CC2=O ZINC000072109156 176317120 /nfs/dbraw/zinc/31/71/20/176317120.db2.gz SEHDRAXGPBPQKE-AWEZNQCLSA-N -1 3 286.283 2.818 1 0 in-vitro CFAFHM Cc1ccc(C(=O)Oc2cccc3oc(=O)[n-]c32)cc1 ZINC000095602543 185015721 /nfs/dbraw/zinc/01/57/21/185015721.db2.gz FEYYQMYXKZTTLI-UHFFFAOYSA-N -1 3 269.256 2.649 1 0 CFAFHM c1[nH]nc2c1-c1nc([N-]c3cnccn3)sc1CCC2 ZINC000072118777 176319308 /nfs/dbraw/zinc/31/93/08/176319308.db2.gz UAZAFDBTOFCZMD-UHFFFAOYSA-N -1 3 284.348 2.556 1 0 CFAFHM COc1cc(-c2ccc(C=O)c([O-])c2)cc(OC)c1OC ZINC000064573996 521894684 /nfs/dbraw/zinc/89/46/84/521894684.db2.gz GBVUUBUQAJTEDO-UHFFFAOYSA-N -1 3 288.299 2.898 1 0 CFAFHM COc1c([O-])ccc2c1O[C@@H](c1ccc(O)cc1)CC2=O ZINC000014806948 571723955 /nfs/dbraw/zinc/72/39/55/571723955.db2.gz BMGKZGNJRBKRFC-CQSZACIVSA-N -1 3 286.283 2.813 1 0 endogenous,in-man CFAFHM C=C1C(=Nc2ccccn2)[N-]S(=O)(=O)C1c1ccccc1 ZINC000009251850 170368744 /nfs/dbraw/zinc/36/87/44/170368744.db2.gz LBUTVSWQPUNYSY-UHFFFAOYSA-N -1 3 299.355 2.667 1 0 CFAFHM O=C1[N-]c2cc(CCc3ccccc3)ccc2C1=O ZINC000066251953 527087474 /nfs/dbraw/zinc/08/74/74/527087474.db2.gz OPKIDFCIZKLJMH-UHFFFAOYSA-N -1 3 251.285 2.607 1 0 CFAFHM CC(C)(C)N1C(=O)c2ccccc2[C@@]1([O-])C(F)(F)F ZINC000005713792 170132215 /nfs/dbraw/zinc/13/22/15/170132215.db2.gz QZBUBUCCMXNMEF-GFCCVEGCSA-N -1 3 273.254 2.648 1 0 CFAFHM O=c1[n-]cnc2c1C1(CCCC1)Cc1ccccc1-2 ZINC000008670109 170344889 /nfs/dbraw/zinc/34/48/89/170344889.db2.gz OPZOHNKLBQDGKC-UHFFFAOYSA-N -1 3 252.317 2.805 3 0 CFAFHM CCCCCCNC(=S)[P@@](=O)([O-])[C@@H](N)C(C)C ZINC000040651308 174364921 /nfs/dbraw/zinc/36/49/21/174364921.db2.gz UNYJDMVNKAVUQP-SNVBAGLBSA-N -1 3 280.374 2.652 1 0 CFAFHM CCCCCCNC(=S)[P@](=O)([O-])[C@@H](N)C(C)C ZINC000040651308 174364922 /nfs/dbraw/zinc/36/49/22/174364922.db2.gz UNYJDMVNKAVUQP-SNVBAGLBSA-N -1 3 280.374 2.652 1 0 CFAFHM O=C1O[C@@H](c2ccccc2)Cc2cc([O-])cc(O)c21 ZINC000013460099 560216879 /nfs/dbraw/zinc/21/68/79/560216879.db2.gz OXRQIQYOXIHFBQ-CYBMUJFWSA-N -1 3 256.257 2.552 1 0 biogenic,in-vitro CFAFHM O=C1[N-]C(=O)c2cc(SCc3ccccc3)ccc21 ZINC000095577297 185011325 /nfs/dbraw/zinc/01/13/25/185011325.db2.gz HMSFMDLHJBHOPR-UHFFFAOYSA-N -1 3 269.325 2.863 1 0 CFAFHM COc1cc2occ(-c3ccc([O-])cc3)c(=O)c2cc1O ZINC000013512284 560217928 /nfs/dbraw/zinc/21/79/28/560217928.db2.gz UXQHNHMMYMGPAH-UHFFFAOYSA-N -1 3 284.267 2.880 1 0 in-vitro CFAFHM COc1cc([O-])cc2c(COC(C)=O)c(C)oc21 ZINC000095588692 185013125 /nfs/dbraw/zinc/01/31/25/185013125.db2.gz BZLHSWMSQOQOJN-UHFFFAOYSA-N -1 3 250.250 2.519 1 0 CFAFHM Nc1cccc(-c2nnc(-c3ccc(O)cc3[O-])s2)c1 ZINC000095586638 185013277 /nfs/dbraw/zinc/01/32/77/185013277.db2.gz OUYOREWJDHTKEJ-UHFFFAOYSA-N -1 3 285.328 2.866 1 0 CFAFHM COc1cc([O-])c2c(=O)cc(C)oc2c1CCC(C)(C)O ZINC000096908142 185128140 /nfs/dbraw/zinc/12/81/40/185128140.db2.gz UUVNKBQUZCHOSE-UHFFFAOYSA-N -1 3 292.331 2.519 1 0 CFAFHM COc1cc(=O)c2c([O-])cc(C)oc-2c1CCC(C)(C)O ZINC000096908142 185128141 /nfs/dbraw/zinc/12/81/41/185128141.db2.gz UUVNKBQUZCHOSE-UHFFFAOYSA-N -1 3 292.331 2.519 1 0 CFAFHM O=c1cc(-c2ccco2)[n-]c2cc3c(cc12)OCO3 ZINC000005581227 170115965 /nfs/dbraw/zinc/11/59/65/170115965.db2.gz BBSBPOLEPQRKSF-UHFFFAOYSA-N -1 3 255.229 2.517 1 0 CFAFHM CNCc1nc(=O)c2sc3ccc(Cl)cc3c2[n-]1 ZINC000045285487 175353290 /nfs/dbraw/zinc/35/32/90/175353290.db2.gz QQWAYVLBNKWVHL-UHFFFAOYSA-N -1 3 279.752 2.923 1 0 CFAFHM [O-]c1ccccc1-c1nnc(Cn2cnc3ccccc32)o1 ZINC000045314684 175357549 /nfs/dbraw/zinc/35/75/49/175357549.db2.gz MLFTYUAEHMZKJX-UHFFFAOYSA-N -1 3 292.298 2.840 1 0 CFAFHM O=C1[N-]C(=O)c2cc(Sc3ccccc3)ccc21 ZINC000095579045 185011382 /nfs/dbraw/zinc/01/13/82/185011382.db2.gz MTDTVBKMGPNHPG-UHFFFAOYSA-N -1 3 255.298 2.721 1 0 CFAFHM COc1ccc2c(=O)c(O)c(-c3ccc([O-])cc3)oc2c1 ZINC000014807441 290856267 /nfs/dbraw/zinc/85/62/67/290856267.db2.gz UAESYLAPUNIHOF-UHFFFAOYSA-N -1 3 284.267 2.880 1 0 biogenic,in-vitro CFAFHM Cc1cc(C)c2c(=O)[n-]c(-c3cccs3)nc2n1 ZINC000040406689 174254227 /nfs/dbraw/zinc/25/42/27/174254227.db2.gz BDJNYOGFLGSCIE-UHFFFAOYSA-N -1 3 257.318 2.663 1 0 CFAFHM Nc1nc(-c2ccc(Cc3ccccc3)cc2)cc(=O)[n-]1 ZINC000095558509 185009393 /nfs/dbraw/zinc/00/93/93/185009393.db2.gz CNUBSOUNCANXPK-UHFFFAOYSA-N -1 3 277.327 2.610 1 0 CFAFHM O=C1[N-]C(=O)c2cc(OC/C=C/c3ccccc3)ccc21 ZINC000072113183 176317862 /nfs/dbraw/zinc/31/78/62/176317862.db2.gz SITDERYOLJDQJU-QPJJXVBHSA-N -1 3 279.295 2.662 1 0 CFAFHM O=C1[N-]C(=O)c2cc(SCCc3ccccc3)ccc21 ZINC000095576793 185011108 /nfs/dbraw/zinc/01/11/08/185011108.db2.gz LYRVBHRAOSHOJC-UHFFFAOYSA-N -1 3 283.352 2.905 1 0 CFAFHM C[C@]12CC[C@]3(C[C@H]1CC[C@@H]2O)OC(=O)c1cc([O-])ccc13 ZINC000084669594 178911989 /nfs/dbraw/zinc/91/19/89/178911989.db2.gz FTWAPFZNUJQOSG-YHYFCUHBSA-N -1 3 288.343 2.719 1 0 CFAFHM COc1ccc(C(=O)c2ccc(OC)c([O-])c2OC)cc1 ZINC000072125081 176320512 /nfs/dbraw/zinc/32/05/12/176320512.db2.gz GRGVDRVIEYNXKK-UHFFFAOYSA-N -1 3 288.299 2.649 1 0 CFAFHM CN(C)Cc1cc2c([nH]c(=O)c3cccc([O-])c23)s1 ZINC000068267124 521892903 /nfs/dbraw/zinc/89/29/03/521892903.db2.gz NNRFUSBXQVBAEO-UHFFFAOYSA-N -1 3 274.345 2.510 1 0 in-vivo CFAFHM O=C(Nc1nc2ccc(O)cc2s1)c1cccc([O-])c1 ZINC000095553390 185008437 /nfs/dbraw/zinc/00/84/37/185008437.db2.gz XGCKLYXJNJVNJZ-UHFFFAOYSA-N -1 3 286.312 2.960 1 0 CFAFHM O=c1oc2c(O)cccc2cc1-c1ccc([O-])cc1 ZINC000071411280 176157154 /nfs/dbraw/zinc/15/71/54/176157154.db2.gz HXOYIYQATHNBKZ-UHFFFAOYSA-N -1 3 254.241 2.871 1 0 CFAFHM CCOc1ccccc1-c1nc2c(ncn2C2CC2)c(=O)[n-]1 ZINC000028338552 581098284 /nfs/dbraw/zinc/09/82/84/581098284.db2.gz JLVYUNCWJCTICJ-UHFFFAOYSA-N -1 3 296.330 2.520 1 0 CFAFHM [O-]c1ccc2c(c1)O[C@H]1CCc3cc(O)ccc3C1=N2 ZINC000012353751 581101526 /nfs/dbraw/zinc/10/15/26/581101526.db2.gz YVCCFKDKQAZFTM-AWEZNQCLSA-N -1 3 267.284 2.926 1 0 CFAFHM COc1ccc(CSc2ccc3c(c2)C(=O)[N-]C3=O)cc1 ZINC000095577332 185010951 /nfs/dbraw/zinc/01/09/51/185010951.db2.gz YSGUUOXLOOVUTJ-UHFFFAOYSA-N -1 3 299.351 2.871 1 0 CFAFHM O=C(Nc1cc([O-])ccc1Cl)c1cncc(Cl)n1 ZINC000040424955 174258820 /nfs/dbraw/zinc/25/88/20/174258820.db2.gz UDXOJFQHUNBPKA-UHFFFAOYSA-N -1 3 284.102 2.741 1 0 CFAFHM Nc1nc2c([O-])cccc2c2cn(-c3ccccc3)nc21 ZINC000072176852 176334385 /nfs/dbraw/zinc/33/43/85/176334385.db2.gz FMFNBEVJSIFTMQ-UHFFFAOYSA-N -1 3 276.299 2.862 1 0 CFAFHM O=c1cc(CCc2ccccc2O)oc2cccc([O-])c12 ZINC000014455452 560221703 /nfs/dbraw/zinc/22/17/03/560221703.db2.gz VJJIYNCAKZLESG-UHFFFAOYSA-N -1 3 282.295 2.989 1 0 biogenic,in-vitro CFAFHM O=c1cccc2oc(CCc3ccccc3O)cc([O-])c1-2 ZINC000014455452 560221704 /nfs/dbraw/zinc/22/17/04/560221704.db2.gz VJJIYNCAKZLESG-UHFFFAOYSA-N -1 3 282.295 2.989 1 0 biogenic,in-vitro CFAFHM Cc1nc2c3cc(Br)ccc3oc2c(=O)[n-]1 ZINC000005129146 170069035 /nfs/dbraw/zinc/06/90/35/170069035.db2.gz SDHAWFILGYKVMN-UHFFFAOYSA-N -1 3 279.093 2.740 1 0 CFAFHM COc1ccc([C@H]2CC(=O)c3c([O-])cccc3O2)cc1O ZINC000006018552 170168585 /nfs/dbraw/zinc/16/85/85/170168585.db2.gz RLUWMAPPHYMOQC-OAHLLOKOSA-N -1 3 286.283 2.813 1 0 CFAFHM Cc1cnc(C[S@@](=O)c2nc3cscc3[n-]2)c(C)c1 ZINC000013448571 170550993 /nfs/dbraw/zinc/55/09/93/170550993.db2.gz MPKJWZHFEKRBIP-IBGZPJMESA-N -1 3 291.401 2.944 1 0 CFAFHM S=c1[n-]c(-c2cccnc2)nn1Cc1ccccc1 ZINC000013536762 170559605 /nfs/dbraw/zinc/55/96/05/170559605.db2.gz VPSGJRQXODKPDO-UHFFFAOYSA-N -1 3 268.345 2.677 1 0 CFAFHM O=C1C[C@@H](c2ccccc2)Oc2cc(CO)cc([O-])c21 ZINC000070455190 560047579 /nfs/dbraw/zinc/04/75/79/560047579.db2.gz AZTAQMQWFPLFOG-AWEZNQCLSA-N -1 3 270.284 2.591 1 0 biogenic,in-vitro CFAFHM COc1cc2cc(Cc3ccc(O)cc3)c(=O)oc2cc1[O-] ZINC000049033068 560083924 /nfs/dbraw/zinc/08/39/24/560083924.db2.gz AEFXNURLAGMDLH-UHFFFAOYSA-N -1 3 298.294 2.804 1 0 biogenic,in-vitro CFAFHM COc1cc(/C=C/c2cc(C)no2)cc(OC)c1[O-] ZINC000000003764 169504201 /nfs/dbraw/zinc/50/42/01/169504201.db2.gz CFGLNBSICDYSTO-SNAWJCMRSA-N -1 3 261.277 2.876 1 0 CFAFHM CCOC(=O)NC(=S)c1ccc([O-])c2ccccc12 ZINC000006385552 170197067 /nfs/dbraw/zinc/19/70/67/170197067.db2.gz NHMSSUPUELKLPU-UHFFFAOYSA-N -1 3 275.329 2.967 1 0 CFAFHM Nc1nc2c(c(=O)[n-]1)-c1cccc(-c3ccccc3)c1CC2 ZINC000013832490 170602529 /nfs/dbraw/zinc/60/25/29/170602529.db2.gz VBIDRNLDMXTOES-UHFFFAOYSA-N -1 3 289.338 2.785 1 0 CFAFHM COC(=O)c1cccc2c3c(c(C(C)C)cc12)C(=O)[N-]C3=O ZINC000045261102 175337287 /nfs/dbraw/zinc/33/72/87/175337287.db2.gz IAZWXWRUUAZICU-UHFFFAOYSA-N -1 3 297.310 2.633 1 0 CFAFHM COc1c([O-])c2ccc(=O)oc2cc1OCC=C(C)C ZINC000014776093 560226295 /nfs/dbraw/zinc/22/62/95/560226295.db2.gz GMMBRTQVBAGPHK-UHFFFAOYSA-N -1 3 276.288 2.852 1 0 biogenic,in-vitro CFAFHM O=c1cc(-c2ccccc2[O-])[nH]c2cc3c(cc12)OCO3 ZINC000096913328 185129068 /nfs/dbraw/zinc/12/90/68/185129068.db2.gz VFCFQQIYWTZGIF-UHFFFAOYSA-N -1 3 281.267 2.629 1 0 CFAFHM Cc1cc(=O)c2c(cc3c(c2[O-])CC[C@H](C)CO3)o1 ZINC000003197498 560188681 /nfs/dbraw/zinc/18/86/81/560188681.db2.gz XSGWRNKNCNDJLK-QMMMGPOBSA-N -1 3 260.289 2.768 1 0 in-vitro CFAFHM Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC[C@@H](C)CC3 ZINC000003197498 560188682 /nfs/dbraw/zinc/18/86/82/560188682.db2.gz XSGWRNKNCNDJLK-QMMMGPOBSA-N -1 3 260.289 2.768 1 0 in-vitro CFAFHM O=c1cc(-c2ccc(-c3nnn[n-]3)cc2)oc2ccccc12 ZINC000044602347 175215460 /nfs/dbraw/zinc/21/54/60/175215460.db2.gz CDSSKRNFCDQPBZ-UHFFFAOYSA-N -1 3 290.282 2.640 1 0 in-vitro CFAFHM O=c1cc(-c2ccc(-c3nn[n-]n3)cc2)oc2ccccc12 ZINC000044602347 175215461 /nfs/dbraw/zinc/21/54/61/175215461.db2.gz CDSSKRNFCDQPBZ-UHFFFAOYSA-N -1 3 290.282 2.640 1 0 in-vitro CFAFHM Cn1cc(C(=O)C(=O)Nc2ccc([O-])cc2)c2ccccc21 ZINC000045254948 175336650 /nfs/dbraw/zinc/33/66/50/175336650.db2.gz SVAXCPLAEGNJNS-UHFFFAOYSA-N -1 3 294.310 2.705 1 0 CFAFHM Cc1cc([S@@](=O)Cc2cc(=O)[nH][n-]2)c(C)cc1Cl ZINC000095553629 185007991 /nfs/dbraw/zinc/00/79/91/185007991.db2.gz LLYDYCITFBXENR-GOSISDBHSA-N -1 3 284.768 2.693 1 0 CFAFHM O=C(Oc1cccc2oc(=O)[n-]c21)c1ccccc1Cl ZINC000095604218 185015701 /nfs/dbraw/zinc/01/57/01/185015701.db2.gz YIWHBVFDBIFBIT-UHFFFAOYSA-N -1 3 289.674 2.994 1 0 CFAFHM CCCCSc1ccc(-c2cc(=O)[n-]c(N)n2)cc1 ZINC000095560984 185009769 /nfs/dbraw/zinc/00/97/69/185009769.db2.gz DIBUTLCNNMCNBD-UHFFFAOYSA-N -1 3 275.377 2.911 1 0 CFAFHM C[C@@H]1C[C@@H](O)CCCCCc2cc([O-])cc(O)c2C(=O)O1 ZINC000040567458 174337807 /nfs/dbraw/zinc/33/78/07/174337807.db2.gz PQJJJIPGQCKGDU-PWSUYJOCSA-N -1 3 294.347 2.511 1 0 CFAFHM C[C@@H]1C[C@H](O)CCCCCc2cc([O-])cc(O)c2C(=O)O1 ZINC000040567454 174338015 /nfs/dbraw/zinc/33/80/15/174338015.db2.gz PQJJJIPGQCKGDU-ZYHUDNBSSA-N -1 3 294.347 2.511 1 0 biogenic,in-vitro CFAFHM CCOC(=O)c1cc(/C=C/c2cccc([O-])c2)on1 ZINC000045290608 175354049 /nfs/dbraw/zinc/35/40/49/175354049.db2.gz LSQORKGMKHPUKI-VOTSOKGWSA-N -1 3 259.261 2.727 1 0 CFAFHM