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=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc(Br)c1OC(C)=O ZINC000000666809 551517639 /nfs/dbraw/zinc/51/76/39/551517639.db2.gz JLKVKIVZZODIRL-AUWJEWJLSA-N 0 2 557.138 3.449 50 10 KGCALN CCOC(=O)COc1cc(Br)c(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000000671033 551519274 /nfs/dbraw/zinc/51/92/74/551519274.db2.gz ZSPMISRSFCUGCP-SXGWCWSVSA-N 0 2 517.332 3.374 50 10 KGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000000728416 551538910 /nfs/dbraw/zinc/53/89/10/551538910.db2.gz SNDLGCUGAGXUST-QNGOZBTKSA-N 0 2 510.959 3.397 50 10 KGCALN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C/c1cc2c(cc1Br)OCO2 ZINC000000824579 1060018677 /nfs/dbraw/zinc/01/86/77/1060018677.db2.gz WMFFHUYJLJSDEU-LFYBBSHMSA-N 0 2 513.085 3.244 50 10 KGCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000001092419 551607261 /nfs/dbraw/zinc/60/72/61/551607261.db2.gz UVRRBNDXALHGSM-OEAKJJBVSA-N 0 2 514.538 3.326 50 10 KGCALN Cc1cc(Br)ccc1N1C(=O)NC(=O)C(=Cc2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)C1=O ZINC000001205610 1060018790 /nfs/dbraw/zinc/01/87/90/1060018790.db2.gz HCULWSCZEGTEDM-GZTJUZNOSA-N 0 2 530.356 3.331 50 10 KGCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)OC ZINC000001213085 551625627 /nfs/dbraw/zinc/62/56/27/551625627.db2.gz PWLMOLHSCMCYRQ-SXGWCWSVSA-N 0 2 517.332 3.374 50 10 KGCALN COC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000001214270 551626062 /nfs/dbraw/zinc/62/60/62/551626062.db2.gz LKSKLMMJIHFSFM-LZYBPNLTSA-N 0 2 564.332 3.135 50 10 KGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000002062347 551743399 /nfs/dbraw/zinc/74/33/99/551743399.db2.gz KJTXRSRAQIDWCE-QNGOZBTKSA-N 0 2 510.959 3.397 50 10 KGCALN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000002195858 551791920 /nfs/dbraw/zinc/79/19/20/551791920.db2.gz AHSLJXMAJMMEQK-XYSGSMRZSA-N 0 2 500.433 3.027 50 10 KGCALN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2cccc(C(F)(F)F)c2)C1=O ZINC000002195863 551791909 /nfs/dbraw/zinc/79/19/09/551791909.db2.gz AHSLJXMAJMMEQK-WPNIOXTASA-N 0 2 500.433 3.027 50 10 KGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)cc1 ZINC000002283241 552087325 /nfs/dbraw/zinc/08/73/25/552087325.db2.gz FQRLRRXUCJUSHM-HYARGMPZSA-N 0 2 511.490 3.371 50 10 KGCALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCCc1c[nH]c2ccccc12 ZINC000002434732 552118553 /nfs/dbraw/zinc/11/85/53/552118553.db2.gz VBZMJLFMZIZKBR-ATVHPVEESA-N 0 2 500.296 3.072 50 10 KGCALN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Br ZINC000002883639 1059016303 /nfs/dbraw/zinc/01/63/03/1059016303.db2.gz KELDUEODCRSQBD-MHWRWJLKSA-N 0 2 503.305 3.066 50 10 KGCALN O=C1N[C@H](c2cc(Br)cc(Br)c2O)C(=C(O)c2cccnc2)[C@](O)(C(F)(F)F)N1 ZINC000003190614 552302042 /nfs/dbraw/zinc/30/20/42/552302042.db2.gz ZNVNQRBHVROZRQ-OZVIIMIRSA-N 0 2 539.102 3.416 50 10 KGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006088983 552531003 /nfs/dbraw/zinc/53/10/03/552531003.db2.gz FQJCVYDRJKPVJU-WJDWOHSUSA-N 0 2 503.949 3.176 50 10 KGCALN COc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000006142800 552544213 /nfs/dbraw/zinc/54/42/13/552544213.db2.gz NOOGNXVJWVNPTJ-KRWDZBQOSA-N 0 2 520.438 3.276 50 10 KGCALN COc1ccc(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000006142800 552544209 /nfs/dbraw/zinc/54/42/09/552544209.db2.gz NOOGNXVJWVNPTJ-KRWDZBQOSA-N 0 2 520.438 3.276 50 10 KGCALN COc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000006142801 552544249 /nfs/dbraw/zinc/54/42/49/552544249.db2.gz NOOGNXVJWVNPTJ-QGZVFWFLSA-N 0 2 520.438 3.276 50 10 KGCALN COc1ccc(S(=O)(=O)Nc2ccc(O)c([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1[N+](=O)[O-] ZINC000006142801 552544246 /nfs/dbraw/zinc/54/42/46/552544246.db2.gz NOOGNXVJWVNPTJ-QGZVFWFLSA-N 0 2 520.438 3.276 50 10 KGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OC)c(OC)c3)C2=O)cc1 ZINC000006508284 552596673 /nfs/dbraw/zinc/59/66/73/552596673.db2.gz VHVVHTJVBMXLHD-DHDCSXOGSA-N 0 2 522.295 3.374 50 10 KGCALN COc1c(I)cc(I)cc1/C=C1\C(=O)NN(c2ccccc2)C1=O ZINC000006905765 552977634 /nfs/dbraw/zinc/97/76/34/552977634.db2.gz QDEZPUYAWIFUHA-MDWZMJQESA-N 0 2 546.102 3.366 50 10 KGCALN COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=C1C(=O)NC(=O)N(c2cccc(Cl)c2)C1=O ZINC000006906592 552978408 /nfs/dbraw/zinc/97/84/08/552978408.db2.gz SDPZPJJFWKQVOA-JXAWBTAJSA-N 0 2 518.979 3.102 50 10 KGCALN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(I)cc(I)c1O ZINC000008396579 552995497 /nfs/dbraw/zinc/99/54/97/552995497.db2.gz FEXPGQJRONQLMC-GHXNOFRVSA-N 0 2 532.075 3.063 50 10 KGCALN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1cccc(I)c1 ZINC000008396607 552995535 /nfs/dbraw/zinc/99/55/35/552995535.db2.gz NNXKBTRYRIAWPV-ZROIWOOFSA-N 0 2 516.076 3.357 50 10 KGCALN COc1ccccc1NS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000008424784 553014565 /nfs/dbraw/zinc/01/45/65/553014565.db2.gz OAXPTJOWBGZEQJ-HKWRFOASSA-N 0 2 506.540 3.383 50 10 KGCALN COc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2)cc1 ZINC000008424787 553014475 /nfs/dbraw/zinc/01/44/75/553014475.db2.gz CSSAIRFZSMMDLH-JCMHNJIXSA-N 0 2 506.540 3.383 50 10 KGCALN COc1cc(S(=O)(=O)Nc2ccccc2)ccc1NC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000008430099 553020741 /nfs/dbraw/zinc/02/07/41/553020741.db2.gz NZLAVQCAEGGCAR-HKWRFOASSA-N 0 2 506.540 3.383 50 10 KGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)NCCc4ccccc4)c(OC)c3)C2=O)cc1 ZINC000008443647 553047505 /nfs/dbraw/zinc/04/75/05/553047505.db2.gz FVVYVOARPGFSBB-KQWNVCNZSA-N 0 2 529.549 3.108 50 10 KGCALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(C)=NN(c4ccc(C)cc4)C3=O)cc2)nc(OC)n1 ZINC000008575654 553078022 /nfs/dbraw/zinc/07/80/22/553078022.db2.gz FYQZZMRDXPWNAS-XSFVSMFZSA-N 0 2 508.560 3.322 50 10 KGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008686549 553115556 /nfs/dbraw/zinc/11/55/56/553115556.db2.gz WTMWKYNQHHHWNA-WJDWOHSUSA-N 0 2 503.949 3.176 50 10 KGCALN CCOC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OCC ZINC000008993708 553197050 /nfs/dbraw/zinc/19/70/50/553197050.db2.gz DUXQTROVEYODAI-VIZOYTHASA-N 0 2 516.890 3.076 50 10 KGCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)c1 ZINC000009183458 553216661 /nfs/dbraw/zinc/21/66/61/553216661.db2.gz BYYRYVBXDBDHBG-XKZIYDEJSA-N 0 2 511.490 3.166 50 10 KGCALN O=C(c1ccccc1)N1CCN(c2ccc(NC=C3C(=O)NC(=O)N(c4ccc(F)cc4)C3=O)cc2)CC1 ZINC000009308915 553237684 /nfs/dbraw/zinc/23/76/84/553237684.db2.gz JFWBLVGJKVTODC-HKOYGPOVSA-N 0 2 513.529 3.367 50 10 KGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)cc1 ZINC000009331219 553242708 /nfs/dbraw/zinc/24/27/08/553242708.db2.gz FQRLRRXUCJUSHM-HMAPJEAMSA-N 0 2 511.490 3.166 50 10 KGCALN CCOC(=O)CSCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000012285450 553356794 /nfs/dbraw/zinc/35/67/94/553356794.db2.gz UZBJOSSBQPXWID-UYRXBGFRSA-N 0 2 514.556 3.045 50 10 KGCALN COc1c2c(cc(CCN(C)C(C)=O)c1/C=C1/C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C1=O)OCO2 ZINC000012662607 553412580 /nfs/dbraw/zinc/41/25/80/553412580.db2.gz OXJLXKGNKOTTCB-NDENLUEZSA-N 0 2 507.543 3.036 50 10 biogenic KGCALN COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000013590382 553476800 /nfs/dbraw/zinc/47/68/00/553476800.db2.gz OUIDUGILJGUPPU-JXAWBTAJSA-N 0 2 518.979 3.102 50 10 KGCALN CCOC(=O)COc1cc(Br)c(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000013915590 553495775 /nfs/dbraw/zinc/49/57/75/553495775.db2.gz ZSPMISRSFCUGCP-CXUHLZMHSA-N 0 2 517.332 3.374 50 10 KGCALN CCOC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1Br ZINC000014010675 553499270 /nfs/dbraw/zinc/49/92/70/553499270.db2.gz KELDUEODCRSQBD-YBEGLDIGSA-N 0 2 503.305 3.066 50 10 KGCALN COc1cc(S(=O)(=O)Nc2cccc(C)c2)ccc1NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000015722582 553534915 /nfs/dbraw/zinc/53/49/15/553534915.db2.gz FXWSMESDZQNRFW-HKWRFOASSA-N 0 2 506.540 3.383 50 10 KGCALN CCOc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2)cc1 ZINC000015722843 553535085 /nfs/dbraw/zinc/53/50/85/553535085.db2.gz IUHKZEZDROAHCB-JWGURIENSA-N 0 2 506.540 3.465 50 10 KGCALN COc1cc(S(=O)(=O)Nc2ccccc2C)ccc1NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000015722926 553535325 /nfs/dbraw/zinc/53/53/25/553535325.db2.gz KOPAOHWHPXYDNC-CYVLTUHYSA-N 0 2 506.540 3.383 50 10 KGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)c(OC)c1 ZINC000015936831 553543095 /nfs/dbraw/zinc/54/30/95/553543095.db2.gz NKYOBVXTXCCGJE-DEDYPNTBSA-N 0 2 518.526 3.024 50 10 KGCALN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)s1 ZINC000017414006 553595716 /nfs/dbraw/zinc/59/57/16/553595716.db2.gz RHZVORXWIUUIJZ-WJDWOHSUSA-N 0 2 532.991 3.134 50 10 KGCALN CCOC(=O)c1oc2c(cc(CC)c([O-])c2CN2CC[NH+](C)CC2)c(=O)c1-c1ccc2c(c1)OCCO2 ZINC000020170624 553602027 /nfs/dbraw/zinc/60/20/27/553602027.db2.gz NBKFPCFVEQMJRK-UHFFFAOYSA-N 0 2 508.571 3.423 50 10 KGCALN CCOC(=O)c1oc2c(cc(CC)c([O-])c2C[NH+]2CCN(C)CC2)c(=O)c1-c1ccc2c(c1)OCCO2 ZINC000020170624 553602024 /nfs/dbraw/zinc/60/20/24/553602024.db2.gz NBKFPCFVEQMJRK-UHFFFAOYSA-N 0 2 508.571 3.423 50 10 KGCALN COC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(CN4CC[NH+](CCO)CC4)c3oc2C(F)(F)F)cc1 ZINC000020358386 553642821 /nfs/dbraw/zinc/64/28/21/553642821.db2.gz IEUCHFLMWGXCFQ-UHFFFAOYSA-N 0 2 522.476 3.206 50 10 KGCALN COC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCN(CCO)CC4)c3oc2C(F)(F)F)cc1 ZINC000020358386 553642819 /nfs/dbraw/zinc/64/28/19/553642819.db2.gz IEUCHFLMWGXCFQ-UHFFFAOYSA-N 0 2 522.476 3.206 50 10 KGCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(Br)c1OCC(=O)OC ZINC000022147675 553727377 /nfs/dbraw/zinc/72/73/77/553727377.db2.gz PWLMOLHSCMCYRQ-CXUHLZMHSA-N 0 2 517.332 3.374 50 10 KGCALN CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1cc(Br)c(O)c(Br)c1 ZINC000029747686 553848541 /nfs/dbraw/zinc/84/85/41/553848541.db2.gz AIYBGIOCNVQEST-MLPAPPSSSA-N 0 2 515.183 3.371 50 10 KGCALN COc1ccc(C[NH+]2CCN(C(=O)c3c[n-]n4c3nc(C)c(Cc3ccccc3F)c4=O)CC2)c(OC)c1OC ZINC000033357304 553947807 /nfs/dbraw/zinc/94/78/07/553947807.db2.gz XHQFWHFZKPOCPJ-UHFFFAOYSA-N 0 2 549.603 3.457 50 10 KGCALN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1cc2c(cc1Br)OCO2 ZINC000037858290 554258456 /nfs/dbraw/zinc/25/84/56/554258456.db2.gz WMFFHUYJLJSDEU-XGICHPGQSA-N 0 2 513.085 3.244 50 10 in-vivo KGCALN COc1c2c(cc(CCN(C)C(=O)c3ccccc3)c1/C=C1/C(=O)NC(=O)N(c3ccccc3)C1=O)OCO2 ZINC000070672063 553601389 /nfs/dbraw/zinc/60/13/89/553601389.db2.gz UHESMZMGZKOXNL-JWGURIENSA-N 0 2 527.533 3.405 50 10 biogenic KGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3c(CCN(C)C(=O)c4ccccc4)cc4c(c3OC)OCO4)C2=O)cc1 ZINC000070672227 553601874 /nfs/dbraw/zinc/60/18/74/553601874.db2.gz TZSWGMCXYLZDDB-KQWNVCNZSA-N 0 2 557.559 3.414 50 10 biogenic KGCALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(C)=NN(c4ccccc4C)C3=O)cc2)nc(OC)n1 ZINC000095470878 553700950 /nfs/dbraw/zinc/70/09/50/553700950.db2.gz WNGPQPISKJWXQT-XMHGGMMESA-N 0 2 508.560 3.322 50 10 KGCALN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000095471590 553701492 /nfs/dbraw/zinc/70/14/92/553701492.db2.gz RRNKHSCIROGDBW-ZHZULCJRSA-N 0 2 505.394 3.189 50 10 KGCALN COc1ccc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc1OCC(N)=O ZINC000096114066 553724626 /nfs/dbraw/zinc/72/46/26/553724626.db2.gz MKWRJFYYNMQBKW-HNNXBMFYSA-N 0 2 503.463 3.185 50 10 biogenic KGCALN COc1ccc([C@H]2CC(=O)Oc3c(O)c(=O)c4c(O)cc(-c5ccccc5)oc-4c32)cc1OCC(N)=O ZINC000096114067 553724760 /nfs/dbraw/zinc/72/47/60/553724760.db2.gz MKWRJFYYNMQBKW-OAHLLOKOSA-N 0 2 503.463 3.185 50 10 biogenic KGCALN COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114465 553725055 /nfs/dbraw/zinc/72/50/55/553725055.db2.gz OIOQTEFBSLRSQN-ZDUSSCGKSA-N 0 2 508.435 3.412 50 10 biogenic KGCALN COC(=O)C[C@H](c1ccc2c(c1)OCO2)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114466 553725067 /nfs/dbraw/zinc/72/50/67/553725067.db2.gz OIOQTEFBSLRSQN-CYBMUJFWSA-N 0 2 508.435 3.412 50 10 biogenic KGCALN COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1O ZINC000096221573 553730566 /nfs/dbraw/zinc/73/05/66/553730566.db2.gz RLTONJMTKLLTQE-LBPRGKRZSA-N 0 2 508.435 3.446 50 10 biogenic KGCALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc(OC)c1O ZINC000096221573 553730562 /nfs/dbraw/zinc/73/05/62/553730562.db2.gz RLTONJMTKLLTQE-LBPRGKRZSA-N 0 2 508.435 3.446 50 10 biogenic KGCALN COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1O ZINC000096221575 553730724 /nfs/dbraw/zinc/73/07/24/553730724.db2.gz RLTONJMTKLLTQE-GFCCVEGCSA-N 0 2 508.435 3.446 50 10 biogenic KGCALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc(OC)c1O ZINC000096221575 553730723 /nfs/dbraw/zinc/73/07/23/553730723.db2.gz RLTONJMTKLLTQE-GFCCVEGCSA-N 0 2 508.435 3.446 50 10 biogenic KGCALN COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc2c1OCO2 ZINC000096222502 553731237 /nfs/dbraw/zinc/73/12/37/553731237.db2.gz ODAZWSJHTCGBNN-LBPRGKRZSA-N 0 2 506.419 3.461 50 10 biogenic KGCALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc2c1OCO2 ZINC000096222502 553731236 /nfs/dbraw/zinc/73/12/36/553731236.db2.gz ODAZWSJHTCGBNN-LBPRGKRZSA-N 0 2 506.419 3.461 50 10 biogenic KGCALN COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc2c1OCO2 ZINC000096222503 553731294 /nfs/dbraw/zinc/73/12/94/553731294.db2.gz ODAZWSJHTCGBNN-GFCCVEGCSA-N 0 2 506.419 3.461 50 10 biogenic KGCALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc2c1OCO2 ZINC000096222503 553731293 /nfs/dbraw/zinc/73/12/93/553731293.db2.gz ODAZWSJHTCGBNN-GFCCVEGCSA-N 0 2 506.419 3.461 50 10 biogenic KGCALN COC(=O)COc1c(I)cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000097960537 553872343 /nfs/dbraw/zinc/87/23/43/553872343.db2.gz CUXRUFOQACICLM-ACAGNQJTSA-N 0 2 580.287 3.087 50 10 KGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000097968357 553931532 /nfs/dbraw/zinc/93/15/32/553931532.db2.gz QKFOQUXVCHEDHG-PGPKDTDWSA-N 0 2 541.564 3.063 50 10 KGCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000097968358 553931670 /nfs/dbraw/zinc/93/16/70/553931670.db2.gz QKFOQUXVCHEDHG-SLTDHEAWSA-N 0 2 541.564 3.063 50 10 KGCALN COc1ccc(C=C2C(=O)NC(=O)N(c3cc(OC)c(OC)c(OC)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000097969756 553944709 /nfs/dbraw/zinc/94/47/09/553944709.db2.gz NHTLLWRWIPZFIF-MTJSOVHGSA-N 0 2 571.542 3.388 50 10 KGCALN COC(=O)C[C@@H](c1ccc(C(=O)OC)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971915 553963954 /nfs/dbraw/zinc/96/39/54/553963954.db2.gz RXFMRYSOPUMXOP-HNNXBMFYSA-N 0 2 522.462 3.470 50 10 biogenic KGCALN COC(=O)C[C@H](c1ccc(C(=O)OC)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971916 553963974 /nfs/dbraw/zinc/96/39/74/553963974.db2.gz RXFMRYSOPUMXOP-OAHLLOKOSA-N 0 2 522.462 3.470 50 10 biogenic KGCALN COC(=O)C[C@H](c1cc(OC)c2c(c1)OCCO2)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971931 553964298 /nfs/dbraw/zinc/96/42/98/553964298.db2.gz ZTMNNEWSIPQVMP-CQSZACIVSA-N 0 2 552.488 3.463 50 10 biogenic KGCALN COC(=O)C[C@@H](c1cc(OC)c2c(c1)OCCO2)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971932 553964272 /nfs/dbraw/zinc/96/42/72/553964272.db2.gz ZTMNNEWSIPQVMP-AWEZNQCLSA-N 0 2 552.488 3.463 50 10 biogenic KGCALN COC(=O)C[C@@H](c1ccc2c(c1)OCCO2)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972037 553965295 /nfs/dbraw/zinc/96/52/95/553965295.db2.gz SXQQXORWDXBFEJ-AWEZNQCLSA-N 0 2 522.462 3.454 50 10 biogenic KGCALN COC(=O)C[C@H](c1ccc2c(c1)OCCO2)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972038 553965340 /nfs/dbraw/zinc/96/53/40/553965340.db2.gz SXQQXORWDXBFEJ-CQSZACIVSA-N 0 2 522.462 3.454 50 10 biogenic KGCALN COC(=O)C[C@H](c1cc2c(c(OC)c1)OCO2)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972043 553965378 /nfs/dbraw/zinc/96/53/78/553965378.db2.gz GMZMNRVAORNBAI-CYBMUJFWSA-N 0 2 538.461 3.420 50 10 biogenic KGCALN COC(=O)C[C@@H](c1cc2c(c(OC)c1)OCO2)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972044 553965321 /nfs/dbraw/zinc/96/53/21/553965321.db2.gz GMZMNRVAORNBAI-ZDUSSCGKSA-N 0 2 538.461 3.420 50 10 biogenic KGCALN O=C1N[C@H](c2cc(Br)cc(Br)c2O)C(=C(O)c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000097984742 554018277 /nfs/dbraw/zinc/01/82/77/554018277.db2.gz ZNVNQRBHVROZRQ-HWWQOWPSSA-N 0 2 539.102 3.416 50 10 KGCALN O=C1N[C@H](c2cc(Br)cc(Br)c2O)C(=C(O)c2cccnc2)[C@@](O)(C(F)(F)F)N1 ZINC000097984743 554018159 /nfs/dbraw/zinc/01/81/59/554018159.db2.gz ZNVNQRBHVROZRQ-XHBSWPGZSA-N 0 2 539.102 3.416 50 10 KGCALN CCOc1cc(/C=C2\C(=O)NN(c3ccc(I)cc3)C2=O)cc(I)c1O ZINC000100072119 554202000 /nfs/dbraw/zinc/20/20/00/554202000.db2.gz PCUOIVFHVHFZIY-NTUHNPAUSA-N 0 2 576.128 3.462 50 10 KGCALN Cc1ccc(N2NC(=O)/C(=C/c3cc(I)cc(I)c3O)C2=O)cc1 ZINC000100164687 554236217 /nfs/dbraw/zinc/23/62/17/554236217.db2.gz APKIJTJGVFIYBB-QPEQYQDCSA-N 0 2 546.102 3.371 50 10 KGCALN Cc1cc(Br)ccc1N1C(=O)NC(=O)C(=Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O ZINC000100221863 554252035 /nfs/dbraw/zinc/25/20/35/554252035.db2.gz AUMJWOUEQRYYCE-MOSHPQCFSA-N 0 2 551.397 3.237 50 10 KGCALN CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000100222150 554252101 /nfs/dbraw/zinc/25/21/01/554252101.db2.gz OJVOEMZHTINWAK-OQLLNIDSSA-N 0 2 522.295 3.374 50 10 KGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000100270425 554269223 /nfs/dbraw/zinc/26/92/23/554269223.db2.gz FBVBZBOZOYWLCO-AQTBWJFISA-N 0 2 537.506 3.346 50 10 KGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OS(=O)(=O)c4ccccc4[N+](=O)[O-])c(OC)c3)C2=O)cc1 ZINC000100270723 554269369 /nfs/dbraw/zinc/26/93/69/554269369.db2.gz WRKBTLSXCRHGPV-AQTBWJFISA-N 0 2 553.505 3.046 50 10 KGCALN COc1c(I)cc(I)cc1/C=C1/C(=O)NN(c2ccccc2)C1=O ZINC000100281755 554276976 /nfs/dbraw/zinc/27/69/76/554276976.db2.gz QDEZPUYAWIFUHA-JYRVWZFOSA-N 0 2 546.102 3.366 50 10 KGCALN CC(=O)C(C(C)=O)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000100323556 554307140 /nfs/dbraw/zinc/30/71/40/554307140.db2.gz GBWRJYYIWUHHTA-UHFFFAOYSA-N 0 2 576.565 3.366 50 10 KGCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)c1 ZINC000100330577 554312956 /nfs/dbraw/zinc/31/29/56/554312956.db2.gz WANBHYLMODYXKL-BKUYFWCQSA-N 0 2 541.516 3.175 50 10 KGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)NCCc4ccccc4)c(OC)c3)C2=O)cc1 ZINC000100345188 554329994 /nfs/dbraw/zinc/32/99/94/554329994.db2.gz FVVYVOARPGFSBB-XQNSMLJCSA-N 0 2 529.549 3.108 50 10 KGCALN NS(=O)(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000100427988 1059003849 /nfs/dbraw/zinc/00/38/49/1059003849.db2.gz JMXDMRIWRKYNNB-GZTJUZNOSA-N 0 2 516.329 3.023 50 10 KGCALN CC1=NN(c2ccc(I)cc2)C(=O)/C1=C/NC(=O)Nc1cc([N+](=O)[O-])ccc1O ZINC000101123438 554644061 /nfs/dbraw/zinc/64/40/61/554644061.db2.gz GOWPJGRIESQKHC-NTEUORMPSA-N 0 2 507.244 3.333 50 10 KGCALN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)n1 ZINC000101140871 554653127 /nfs/dbraw/zinc/65/31/27/554653127.db2.gz WFAVDRXEVOLKAA-UNOMPAQXSA-N 0 2 526.962 3.126 50 10 KGCALN COc1cc(S(=O)(=O)N2CCCCC2)ccc1NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000101350150 554738028 /nfs/dbraw/zinc/73/80/28/554738028.db2.gz OUIDUGILJGUPPU-NBVRZTHBSA-N 0 2 518.979 3.102 50 10 KGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000101350415 554738022 /nfs/dbraw/zinc/73/80/22/554738022.db2.gz KJTXRSRAQIDWCE-RCCKNPSSSA-N 0 2 510.959 3.397 50 10 KGCALN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)s1 ZINC000101350767 554738135 /nfs/dbraw/zinc/73/81/35/554738135.db2.gz RHZVORXWIUUIJZ-LFIBNONCSA-N 0 2 532.991 3.134 50 10 KGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000101350770 554738120 /nfs/dbraw/zinc/73/81/20/554738120.db2.gz WTMWKYNQHHHWNA-LFIBNONCSA-N 0 2 503.949 3.176 50 10 KGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000101350782 554738073 /nfs/dbraw/zinc/73/80/73/554738073.db2.gz SNDLGCUGAGXUST-RCCKNPSSSA-N 0 2 510.959 3.397 50 10 KGCALN COc1cc(NC(=O)COC(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O)c(C)cc1[N+](=O)[O-] ZINC000102937953 555166016 /nfs/dbraw/zinc/16/60/16/555166016.db2.gz MCPBZSGQXRYQHU-UHFFFAOYSA-N 0 2 521.529 3.275 50 10 KGCALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)C1=CNCCc1c[nH]c2ccccc12 ZINC000102953052 555173227 /nfs/dbraw/zinc/17/32/27/555173227.db2.gz VBZMJLFMZIZKBR-SFQUDFHCSA-N 0 2 500.296 3.072 50 10 KGCALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1 ZINC000103596445 555453553 /nfs/dbraw/zinc/45/35/53/555453553.db2.gz WZHUZAKRFDPOAM-XQJRBFNUSA-N 0 2 587.452 3.241 50 10 KGCALN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(N(C)C)cc1 ZINC000103596451 555453594 /nfs/dbraw/zinc/45/35/94/555453594.db2.gz WZHUZAKRFDPOAM-RZXXJPOTSA-N 0 2 587.452 3.241 50 10 KGCALN COc1cc(/C=C2\C(=O)NN(c3ccc(I)cc3)C2=O)cc(Br)c1OC(C)=O ZINC000103748868 555466976 /nfs/dbraw/zinc/46/69/76/555466976.db2.gz JLKVKIVZZODIRL-VGOFMYFVSA-N 0 2 557.138 3.449 50 10 KGCALN COc1cc(S(=O)(=O)Nc2ccccc2)ccc1NC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000103807578 555481941 /nfs/dbraw/zinc/48/19/41/555481941.db2.gz NZLAVQCAEGGCAR-HMMYKYKNSA-N 0 2 506.540 3.383 50 10 KGCALN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(I)cc(I)c3O)C2=O)cc1 ZINC000103859354 1059085938 /nfs/dbraw/zinc/08/59/38/1059085938.db2.gz QQOVROXGTAFVNO-ZSOIEALJSA-N 0 2 604.138 3.240 50 10 KGCALN COc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2)cc1 ZINC000103877201 571368546 /nfs/dbraw/zinc/36/85/46/571368546.db2.gz CSSAIRFZSMMDLH-PXLXIMEGSA-N 0 2 506.540 3.383 50 10 KGCALN COc1ccccc1NS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000103877206 571368541 /nfs/dbraw/zinc/36/85/41/571368541.db2.gz OAXPTJOWBGZEQJ-HMMYKYKNSA-N 0 2 506.540 3.383 50 10 KGCALN O=C1NN(c2ccccc2)C(=O)/C1=C/c1cc(I)cc(I)c1O ZINC000103882147 571368564 /nfs/dbraw/zinc/36/85/64/571368564.db2.gz FEXPGQJRONQLMC-KPKJPENVSA-N 0 2 532.075 3.063 50 10 KGCALN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C/c1cccc(I)c1 ZINC000103907094 571369388 /nfs/dbraw/zinc/36/93/88/571369388.db2.gz NNXKBTRYRIAWPV-NTEUORMPSA-N 0 2 516.076 3.357 50 10 KGCALN O=C1NN(c2ccccc2)C(=O)/C1=C\c1cc(I)c(O)c(I)c1 ZINC000105029569 571389873 /nfs/dbraw/zinc/38/98/73/571389873.db2.gz RPQAQPHPGVGJNG-WDZFZDKYSA-N 0 2 532.075 3.063 50 10 KGCALN COc1cc(N2C(=O)NC(=O)C(=Cc3cc(I)c(O)c(OC)c3)C2=O)c(OC)cc1Cl ZINC000105725788 571408349 /nfs/dbraw/zinc/40/83/49/571408349.db2.gz WLUMFJNXWCXCST-ONNFQVAWSA-N 0 2 558.712 3.342 50 10 KGCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1cc3cc4c(cc3[nH]c1=O)OCCO4)CC(=O)O2 ZINC000108447941 571423957 /nfs/dbraw/zinc/42/39/57/571423957.db2.gz INXXDSIIBTTXSG-ZDUSSCGKSA-N 0 2 557.467 3.336 50 10 biogenic KGCALN O=C1C[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108447941 571423955 /nfs/dbraw/zinc/42/39/55/571423955.db2.gz INXXDSIIBTTXSG-ZDUSSCGKSA-N 0 2 557.467 3.336 50 10 biogenic KGCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCCO4)CC(=O)O2 ZINC000108447944 571423982 /nfs/dbraw/zinc/42/39/82/571423982.db2.gz INXXDSIIBTTXSG-CYBMUJFWSA-N 0 2 557.467 3.336 50 10 biogenic KGCALN O=C1C[C@H](c2cc3cc4c(cc3[nH]c2=O)OCCO4)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108447944 571423980 /nfs/dbraw/zinc/42/39/80/571423980.db2.gz INXXDSIIBTTXSG-CYBMUJFWSA-N 0 2 557.467 3.336 50 10 biogenic KGCALN COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000108447979 571423969 /nfs/dbraw/zinc/42/39/69/571423969.db2.gz ZTSVCXWVSJZOOQ-AWEZNQCLSA-N 0 2 520.446 3.275 50 10 biogenic KGCALN COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000108447979 571423968 /nfs/dbraw/zinc/42/39/68/571423968.db2.gz ZTSVCXWVSJZOOQ-AWEZNQCLSA-N 0 2 520.446 3.275 50 10 biogenic KGCALN COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000108447981 571423865 /nfs/dbraw/zinc/42/38/65/571423865.db2.gz ZTSVCXWVSJZOOQ-CQSZACIVSA-N 0 2 520.446 3.275 50 10 biogenic KGCALN COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000108447981 571423864 /nfs/dbraw/zinc/42/38/64/571423864.db2.gz ZTSVCXWVSJZOOQ-CQSZACIVSA-N 0 2 520.446 3.275 50 10 biogenic KGCALN COC(=O)C[C@H](c1ccc(OCC(N)=O)c(OC)c1)c1c2oc(-c3ccccc3)cc(O)c-2c(O)c(O)c1=O ZINC000108448019 571424109 /nfs/dbraw/zinc/42/41/09/571424109.db2.gz GVBKXEJCWMDMMU-MRXNPFEDSA-N 0 2 535.505 3.145 50 10 biogenic KGCALN COC(=O)C[C@@H](c1ccc(OCC(N)=O)c(OC)c1)c1c2oc(-c3ccccc3)cc(O)c-2c(O)c(O)c1=O ZINC000108448022 571424078 /nfs/dbraw/zinc/42/40/78/571424078.db2.gz GVBKXEJCWMDMMU-INIZCTEOSA-N 0 2 535.505 3.145 50 10 biogenic KGCALN COC(=O)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000108449947 571425037 /nfs/dbraw/zinc/42/50/37/571425037.db2.gz ASKDPERAGYOOHZ-AWEZNQCLSA-N 0 2 550.472 3.284 50 10 biogenic KGCALN COC(=O)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000108449947 571425036 /nfs/dbraw/zinc/42/50/36/571425036.db2.gz ASKDPERAGYOOHZ-AWEZNQCLSA-N 0 2 550.472 3.284 50 10 biogenic KGCALN COC(=O)COc1c(OC)cccc1[C@H]1CC(=O)Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000108449950 571425001 /nfs/dbraw/zinc/42/50/01/571425001.db2.gz ASKDPERAGYOOHZ-CQSZACIVSA-N 0 2 550.472 3.284 50 10 biogenic KGCALN COC(=O)COc1c(OC)cccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000108449950 571425000 /nfs/dbraw/zinc/42/50/00/571425000.db2.gz ASKDPERAGYOOHZ-CQSZACIVSA-N 0 2 550.472 3.284 50 10 biogenic KGCALN COC(=O)C[C@H](c1ccc(OC)c(OCC(N)=O)c1)c1c2oc(-c3ccccc3)cc(O)c-2c(O)c(O)c1=O ZINC000108450883 571425535 /nfs/dbraw/zinc/42/55/35/571425535.db2.gz ARYHFSYTDPWICV-MRXNPFEDSA-N 0 2 535.505 3.145 50 10 biogenic KGCALN COC(=O)C[C@@H](c1ccc(OC)c(OCC(N)=O)c1)c1c2oc(-c3ccccc3)cc(O)c-2c(O)c(O)c1=O ZINC000108450886 571425469 /nfs/dbraw/zinc/42/54/69/571425469.db2.gz ARYHFSYTDPWICV-INIZCTEOSA-N 0 2 535.505 3.145 50 10 biogenic KGCALN COC(=O)COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC ZINC000108451337 571425659 /nfs/dbraw/zinc/42/56/59/571425659.db2.gz MVESRHHPGPESCX-AWEZNQCLSA-N 0 2 550.472 3.284 50 10 biogenic KGCALN COC(=O)COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC ZINC000108451337 571425658 /nfs/dbraw/zinc/42/56/58/571425658.db2.gz MVESRHHPGPESCX-AWEZNQCLSA-N 0 2 550.472 3.284 50 10 biogenic KGCALN COC(=O)COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC ZINC000108451340 571425623 /nfs/dbraw/zinc/42/56/23/571425623.db2.gz MVESRHHPGPESCX-CQSZACIVSA-N 0 2 550.472 3.284 50 10 biogenic KGCALN COC(=O)COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC ZINC000108451340 571425622 /nfs/dbraw/zinc/42/56/22/571425622.db2.gz MVESRHHPGPESCX-CQSZACIVSA-N 0 2 550.472 3.284 50 10 biogenic KGCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)CC(=O)O2 ZINC000108451440 571425619 /nfs/dbraw/zinc/42/56/19/571425619.db2.gz QZGBNAQGSSACAS-LBPRGKRZSA-N 0 2 543.440 3.294 50 10 biogenic KGCALN O=C1C[C@@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108451440 571425618 /nfs/dbraw/zinc/42/56/18/571425618.db2.gz QZGBNAQGSSACAS-LBPRGKRZSA-N 0 2 543.440 3.294 50 10 biogenic KGCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)CC(=O)O2 ZINC000108451442 571425640 /nfs/dbraw/zinc/42/56/40/571425640.db2.gz QZGBNAQGSSACAS-GFCCVEGCSA-N 0 2 543.440 3.294 50 10 biogenic KGCALN O=C1C[C@H](c2cc3cc4c(cc3[nH]c2=O)OCO4)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108451442 571425639 /nfs/dbraw/zinc/42/56/39/571425639.db2.gz QZGBNAQGSSACAS-GFCCVEGCSA-N 0 2 543.440 3.294 50 10 biogenic KGCALN COC(=O)COc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1I ZINC000150343383 571458886 /nfs/dbraw/zinc/45/88/86/571458886.db2.gz IUGIUEJKVKVKGM-VGOFMYFVSA-N 0 2 662.174 3.123 50 10 KGCALN COC(=O)COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)ccc1OC ZINC000217637803 571601993 /nfs/dbraw/zinc/60/19/93/571601993.db2.gz OVAGFCOIUYXHHV-AWEZNQCLSA-N 0 2 550.472 3.284 50 10 KGCALN COC(=O)COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1OC ZINC000217637803 571601992 /nfs/dbraw/zinc/60/19/92/571601992.db2.gz OVAGFCOIUYXHHV-AWEZNQCLSA-N 0 2 550.472 3.284 50 10 KGCALN COC(=O)COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)ccc1OC ZINC000217637893 571602117 /nfs/dbraw/zinc/60/21/17/571602117.db2.gz OVAGFCOIUYXHHV-CQSZACIVSA-N 0 2 550.472 3.284 50 10 KGCALN COC(=O)COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1OC ZINC000217637893 571602115 /nfs/dbraw/zinc/60/21/15/571602115.db2.gz OVAGFCOIUYXHHV-CQSZACIVSA-N 0 2 550.472 3.284 50 10 KGCALN COC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000217809866 1059579692 /nfs/dbraw/zinc/57/96/92/1059579692.db2.gz FACVYCLKBXFABZ-HNNXBMFYSA-N 0 2 520.446 3.275 50 10 KGCALN COC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000217809866 1059579671 /nfs/dbraw/zinc/57/96/71/1059579671.db2.gz FACVYCLKBXFABZ-HNNXBMFYSA-N 0 2 520.446 3.275 50 10 KGCALN COC(=O)COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000217809942 1059579453 /nfs/dbraw/zinc/57/94/53/1059579453.db2.gz FACVYCLKBXFABZ-OAHLLOKOSA-N 0 2 520.446 3.275 50 10 KGCALN COC(=O)COc1cccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000217809942 1059579432 /nfs/dbraw/zinc/57/94/32/1059579432.db2.gz FACVYCLKBXFABZ-OAHLLOKOSA-N 0 2 520.446 3.275 50 10 KGCALN CCOc1cc(/C=C2\C(=O)NN(c3ccc(C(=O)OC)cc3)C2=O)cc(Br)c1OC(C)=O ZINC000224342016 571526213 /nfs/dbraw/zinc/52/62/13/571526213.db2.gz OTLDNLFSJJBOJP-CXUHLZMHSA-N 0 2 503.305 3.021 50 10 KGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OS(=O)(=O)c4ccc(C)cc4)c(OC)c3)C2=O)cc1 ZINC000334161211 572154406 /nfs/dbraw/zinc/15/44/06/572154406.db2.gz WLKLLMSKJVWCGP-KGENOOAVSA-N 0 2 522.535 3.446 50 10 KGCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(=O)Nc1ccccc1C ZINC000409256656 1059008141 /nfs/dbraw/zinc/00/81/41/1059008141.db2.gz MPTPKEBHCRJSGJ-MOSHPQCFSA-N 0 2 501.495 3.393 50 10 KGCALN COc1cccc2c(O)c(C(=O)Nn3c4c(c5ccc(OC)c(OC)c5c3=O)C(=O)c3ccccc3-4)cnc12 ZINC000824764526 1059574293 /nfs/dbraw/zinc/57/42/93/1059574293.db2.gz CWSLFTVWOMAQIZ-UHFFFAOYSA-N 0 2 523.501 3.464 50 10 KGCALN