smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)COc1ccc([C@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000000702785 551529843 /nfs/dbraw/zinc/52/98/43/551529843.db2.gz FTXADMSILUMNFW-QFIPXVFZSA-N 0 0 544.402 2.224 50 30 KEEARN NC(=O)COc1ccc([C@@H]2C(C(=O)c3ccc(Br)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000000702786 551529786 /nfs/dbraw/zinc/52/97/86/551529786.db2.gz FTXADMSILUMNFW-JOCHJYFZSA-N 0 0 544.402 2.224 50 30 KEEARN CCOc1ccc(/C=c2\sc3n(c2=O)C(N)=C(C(=O)OC)[C@H](c2ccc(OCC)cc2)C=3C#N)cc1 ZINC000000989073 551593118 /nfs/dbraw/zinc/59/31/18/551593118.db2.gz SVXGVTHXOZYKKR-ZPWPBLDLSA-N 0 0 503.580 2.308 50 30 KEEARN CCOc1ccc(/C=c2\sc3n(c2=O)C(N)=C(C(=O)OC)[C@@H](c2ccc(OCC)cc2)C=3C#N)cc1 ZINC000000989075 551593082 /nfs/dbraw/zinc/59/30/82/551593082.db2.gz SVXGVTHXOZYKKR-BHJKQYKASA-N 0 0 503.580 2.308 50 30 KEEARN COc1cc([C@H]2C3=C(c4ccccc4C3=O)N(C(C)=O)c3c2c(=O)n(C)c(=O)n3C)ccc1OC(C)=O ZINC000001173913 551620416 /nfs/dbraw/zinc/62/04/16/551620416.db2.gz HCUBHFCSFKONPK-FQEVSTJZSA-N 0 0 501.495 2.124 50 30 biogenic KEEARN COc1cc([C@@H]2C3=C(c4ccccc4C3=O)N(C(C)=O)c3c2c(=O)n(C)c(=O)n3C)ccc1OC(C)=O ZINC000001173914 551620410 /nfs/dbraw/zinc/62/04/10/551620410.db2.gz HCUBHFCSFKONPK-HXUWFJFHSA-N 0 0 501.495 2.124 50 30 biogenic KEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1 ZINC000001266854 551634048 /nfs/dbraw/zinc/63/40/48/551634048.db2.gz UNWLPAUQBAUSLD-HSZRJFAPSA-N 0 0 574.549 2.451 50 30 KEEARN O=S(=O)(OCCN(CCOS(=O)(=O)c1ccccc1)S(=O)(=O)c1ccccc1)c1ccccc1 ZINC000001752074 551693400 /nfs/dbraw/zinc/69/34/00/551693400.db2.gz HBAMVLUMQSWDLY-UHFFFAOYSA-N 0 0 525.626 2.488 50 30 KEEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3\c4ccccc4N(C)C3=O)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000001755685 551693470 /nfs/dbraw/zinc/69/34/70/551693470.db2.gz PKOGCGUOHFHVLU-AYWGPLOBSA-N 0 0 529.574 2.236 50 30 KEEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(C)C3=O)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1 ZINC000001755688 551693551 /nfs/dbraw/zinc/69/35/51/551693551.db2.gz PKOGCGUOHFHVLU-FEYWKWKCSA-N 0 0 529.574 2.236 50 30 KEEARN NC(=S)NN=C1c2cc(S(=O)(=O)NCc3ccco3)ccc2-c2ccc(S(=O)(=O)NCc3ccco3)cc21 ZINC000001830350 551711232 /nfs/dbraw/zinc/71/12/32/551711232.db2.gz AHUJIQODQKRISN-UHFFFAOYSA-N 0 0 571.662 2.396 50 30 KEEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(OC)c2)C(C(=O)OC)=C(C)N=3)C1=O ZINC000001833723 551712008 /nfs/dbraw/zinc/71/20/08/551712008.db2.gz RVPWDRSNYKCPON-UGUGFTGJSA-N 0 0 531.590 2.328 50 30 KEEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OC)c2)C(C(=O)OC)=C(C)N=3)C1=O ZINC000001833725 551711994 /nfs/dbraw/zinc/71/19/94/551711994.db2.gz RVPWDRSNYKCPON-FEYWKWKCSA-N 0 0 531.590 2.328 50 30 KEEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)C1=O ZINC000002058613 551740689 /nfs/dbraw/zinc/74/06/89/551740689.db2.gz UFRCBMHODYHPOI-RKKARLDVSA-N 0 0 501.564 2.320 50 30 KEEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(=O)OC)=C(C)N=3)C1=O ZINC000002058615 551740692 /nfs/dbraw/zinc/74/06/92/551740692.db2.gz UFRCBMHODYHPOI-VFJWVMJUSA-N 0 0 501.564 2.320 50 30 KEEARN Cc1c2c(ccc1Cl)[C@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]31)C(=O)N2 ZINC000002207005 551793478 /nfs/dbraw/zinc/79/34/78/551793478.db2.gz SRSIIWWJRGRROL-POTSHQGWSA-N 0 0 524.002 2.261 50 30 KEEARN Cc1c2c(ccc1Cl)[C@@]1(N[C@H](CC(N)=O)[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]31)C(=O)N2 ZINC000002207006 551793427 /nfs/dbraw/zinc/79/34/27/551793427.db2.gz SRSIIWWJRGRROL-XBBAGBNQSA-N 0 0 524.002 2.261 50 30 KEEARN Cc1c2c(ccc1Cl)[C@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]31)C(=O)N2 ZINC000002207007 551793490 /nfs/dbraw/zinc/79/34/90/551793490.db2.gz SRSIIWWJRGRROL-NVAAOBHVSA-N 0 0 524.002 2.261 50 30 KEEARN Cc1c2c(ccc1Cl)[C@@]1(N[C@@H](CC(N)=O)[C@H]3C(=O)N(c4sc5c(c4C#N)CCCC5)C(=O)[C@H]31)C(=O)N2 ZINC000002207008 551793433 /nfs/dbraw/zinc/79/34/33/551793433.db2.gz SRSIIWWJRGRROL-IUFCOECKSA-N 0 0 524.002 2.261 50 30 KEEARN O=S(=O)(O[C@H]1CS(=O)(=O)C[C@@H]1OS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000002250799 551801557 /nfs/dbraw/zinc/80/15/57/551801557.db2.gz SNQKNAPURZYRNP-HOTGVXAUSA-N 0 0 501.387 2.270 50 30 KEEARN O=S(=O)(O[C@H]1CS(=O)(=O)C[C@H]1OS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000002250800 551801571 /nfs/dbraw/zinc/80/15/71/551801571.db2.gz SNQKNAPURZYRNP-IYBDPMFKSA-N 0 0 501.387 2.270 50 30 KEEARN CCOc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C(=O)OC)[C@H](c2cccc(OCC)c2)C=3C#N)cc1 ZINC000002260784 552084167 /nfs/dbraw/zinc/08/41/67/552084167.db2.gz INZDEDXPYMWVMX-MUIAGPEESA-N 0 0 503.580 2.308 50 30 KEEARN CCOc1ccc(/C=c2/sc3n(c2=O)C(N)=C(C(=O)OC)[C@@H](c2cccc(OCC)c2)C=3C#N)cc1 ZINC000002260786 552084143 /nfs/dbraw/zinc/08/41/43/552084143.db2.gz INZDEDXPYMWVMX-JFLYLQGUSA-N 0 0 503.580 2.308 50 30 KEEARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(OC(C)=O)C3=O)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000002277184 551805574 /nfs/dbraw/zinc/80/55/74/551805574.db2.gz LLVITBJLWCNIGG-VFJWVMJUSA-N 0 0 517.563 2.302 50 30 KEEARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(OC(C)=O)C3=O)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000002277186 551805631 /nfs/dbraw/zinc/80/56/31/551805631.db2.gz LLVITBJLWCNIGG-RKKARLDVSA-N 0 0 517.563 2.302 50 30 KEEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(C(C)=O)C3=O)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002282364 551806209 /nfs/dbraw/zinc/80/62/09/551806209.db2.gz OIDRRZGSRQOKCB-UGUGFTGJSA-N 0 0 529.574 2.236 50 30 KEEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(C(C)=O)C3=O)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002282366 551806215 /nfs/dbraw/zinc/80/62/15/551806215.db2.gz OIDRRZGSRQOKCB-FEYWKWKCSA-N 0 0 529.574 2.236 50 30 KEEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(C)C3=O)c(=O)n2[C@@H]1c1ccc(OC)cc1 ZINC000002283264 551806453 /nfs/dbraw/zinc/80/64/53/551806453.db2.gz OQVIMCAJDAKPPI-RKKARLDVSA-N 0 0 501.564 2.320 50 30 KEEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(C)C3=O)c(=O)n2[C@H]1c1ccc(OC)cc1 ZINC000002283266 551806445 /nfs/dbraw/zinc/80/64/45/551806445.db2.gz OQVIMCAJDAKPPI-VFJWVMJUSA-N 0 0 501.564 2.320 50 30 KEEARN CCN(CC)S(=O)(=O)c1ccc2c(c1)-c1cc(S(=O)(=O)N(CC)CC)ccc1C2=NNC(N)=S ZINC000002320967 552094041 /nfs/dbraw/zinc/09/40/41/552094041.db2.gz VTJRRSHHZKPRHA-UHFFFAOYSA-N 0 0 523.706 2.314 50 30 KEEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@H](c2cccs2)C(C(=O)OCCOC)=C(C)N=3)C1=O ZINC000002375757 552106370 /nfs/dbraw/zinc/10/63/70/552106370.db2.gz ZJFPNZXFMOKQIO-SADKCHQCSA-N 0 0 521.620 2.389 50 30 KEEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@@H](c2cccs2)C(C(=O)OCCOC)=C(C)N=3)C1=O ZINC000002375761 552106383 /nfs/dbraw/zinc/10/63/83/552106383.db2.gz ZJFPNZXFMOKQIO-AGGMBTAESA-N 0 0 521.620 2.389 50 30 KEEARN CCOC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@@H]1c1ccc2c(c1)OCO2 ZINC000002542358 552128367 /nfs/dbraw/zinc/12/83/67/552128367.db2.gz GKFYXMWHRZJLHT-NRFANRHFSA-N 0 0 511.556 2.407 50 30 KEEARN COC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000002573760 552130356 /nfs/dbraw/zinc/13/03/56/552130356.db2.gz SSLPRHWQVPRMGA-OAQYLSRUSA-N 0 0 513.572 2.305 50 30 KEEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(OC(=O)CN2C(=O)c3ccccc3C2=O)cc1 ZINC000002595046 552134282 /nfs/dbraw/zinc/13/42/82/552134282.db2.gz UNWLPAUQBAUSLD-QHCPKHFHSA-N 0 0 574.549 2.451 50 30 KEEARN C=CCn1c(SCC(=O)Nc2ccc(S(=O)(=O)NCCO)cc2)nc2sc(C)c(C)c2c1=O ZINC000002671299 552152664 /nfs/dbraw/zinc/15/26/64/552152664.db2.gz ALMFMCHMLDYITG-UHFFFAOYSA-N 0 0 508.647 2.262 50 30 KEEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(C(C)=O)C3=O)c(=O)n2[C@@H]1c1cccs1 ZINC000002673142 552153901 /nfs/dbraw/zinc/15/39/01/552153901.db2.gz GUBJGKYTILGSJD-GOBJLOIFSA-N 0 0 505.577 2.289 50 30 KEEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(C(C)=O)C3=O)c(=O)n2[C@H]1c1cccs1 ZINC000002673144 552153891 /nfs/dbraw/zinc/15/38/91/552153891.db2.gz GUBJGKYTILGSJD-LCPUNJGISA-N 0 0 505.577 2.289 50 30 KEEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)C1=O ZINC000002709302 552160418 /nfs/dbraw/zinc/16/04/18/552160418.db2.gz RLFFVAITUYTJJO-QQYUXEJHSA-N 0 0 559.600 2.245 50 30 KEEARN C=CCN1c2ccccc2/C(=c2/sc3n(c2=O)[C@@H](c2ccc(OC(C)=O)c(OC)c2)C(C(=O)OC)=C(C)N=3)C1=O ZINC000002709305 552160476 /nfs/dbraw/zinc/16/04/76/552160476.db2.gz RLFFVAITUYTJJO-MYXKAAJQSA-N 0 0 559.600 2.245 50 30 KEEARN CN1C(C(=O)c2ccccc2)=C(NC(=O)CN2C(=O)c3ccccc3C2=O)c2ccccc2S1(=O)=O ZINC000002841881 552199437 /nfs/dbraw/zinc/19/94/37/552199437.db2.gz XFHXTDXQGLJAMU-UHFFFAOYSA-N 0 0 501.520 2.285 50 30 KEEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2sc3c(c2C(N)=O)CCN(C(C)=O)C3)cc1 ZINC000003007300 552255689 /nfs/dbraw/zinc/25/56/89/552255689.db2.gz RWDJZEFVLGTRKU-UHFFFAOYSA-N 0 0 502.618 2.367 50 30 KEEARN Cc1cc(C)c(NC(=S)N/N=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)c(C)c1 ZINC000003037122 552271470 /nfs/dbraw/zinc/27/14/70/552271470.db2.gz ZXQZEKOWEBRMQX-DAFNUICNSA-N 0 0 501.634 2.300 50 30 KEEARN CSc1cccc(NC(=S)N/N=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)c1 ZINC000003037128 552271464 /nfs/dbraw/zinc/27/14/64/552271464.db2.gz ZQDIKQRZVZFAKO-NMWGTECJSA-N 0 0 505.647 2.097 50 30 KEEARN Cc1ccc(NC(=S)N/N=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)cc1Cl ZINC000003037141 552271519 /nfs/dbraw/zinc/27/15/19/552271519.db2.gz RDTQPMKQTAANNZ-CLCOLTQESA-N 0 0 508.025 2.336 50 30 KEEARN COc1cc(Cl)c(C)cc1NC(=S)N/N=C1/c2cc(S(=O)(=O)N3CCOCC3)ccc2N(C)C1=O ZINC000003037148 552271494 /nfs/dbraw/zinc/27/14/94/552271494.db2.gz BYMLYWHNRRPJKL-QQTULTPQSA-N 0 0 538.051 2.345 50 30 KEEARN COc1ccc(NC(=S)N/N=C2/c3cc(S(=O)(=O)N4CCOCC4)ccc3N(C)C2=O)cc1Cl ZINC000003037152 552271457 /nfs/dbraw/zinc/27/14/57/552271457.db2.gz QUXLYVAUIGBPNJ-CLCOLTQESA-N 0 0 524.024 2.037 50 30 KEEARN CCc1cccc(C)c1NC(=S)N/N=C1/c2cc(S(=O)(=O)N3CCOCC3)ccc2N(C)C1=O ZINC000003037174 552271551 /nfs/dbraw/zinc/27/15/51/552271551.db2.gz ZQFLAHOSGQYOEE-DAFNUICNSA-N 0 0 501.634 2.245 50 30 KEEARN C=CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2/C(=N/NC(=S)Nc2ccccc2CC)C1=O ZINC000003037223 552271813 /nfs/dbraw/zinc/27/18/13/552271813.db2.gz JKAPYQCLXDYMEG-ROMGYVFFSA-N 0 0 513.645 2.493 50 30 KEEARN C=CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2/C(=N/NC(=S)Nc2ccc(CC)cc2)C1=O ZINC000003037250 552271798 /nfs/dbraw/zinc/27/17/98/552271798.db2.gz ICBHQZQHDTWAJX-ROMGYVFFSA-N 0 0 513.645 2.493 50 30 KEEARN O=S(=O)(NC(COS(=O)(=O)c1ccccc1)COS(=O)(=O)c1ccccc1)c1ccccc1 ZINC000003137049 552293483 /nfs/dbraw/zinc/29/34/83/552293483.db2.gz SYNJJJOGLZPAOE-UHFFFAOYSA-N 0 0 511.599 2.145 50 30 KEEARN CS(=O)(=O)c1ncc(Cl)c(C(=O)[C@@H](C#N)c2nc3ccc(I)cc3c(=O)[nH]2)n1 ZINC000003186791 552301324 /nfs/dbraw/zinc/30/13/24/552301324.db2.gz UBKMOYTUNPUWPX-SECBINFHSA-N 0 0 529.703 2.277 50 30 KEEARN N#Cc1cccc(NC(=O)COC(=O)c2ccc(Br)c(S(=O)(=O)N3CCOCC3)c2)c1 ZINC000003219419 552309259 /nfs/dbraw/zinc/30/92/59/552309259.db2.gz CVMJRSBXRYPCBJ-UHFFFAOYSA-N 0 0 508.350 2.137 50 30 KEEARN COc1ccc(-c2oc(NC(=O)COC(=O)c3[nH]c(=O)[nH]c(=O)c3N)c(C#N)c2-c2ccc(OC)cc2)cc1 ZINC000003306916 552349496 /nfs/dbraw/zinc/34/94/96/552349496.db2.gz BWKWTLFBMXZVDY-UHFFFAOYSA-N 0 0 531.481 2.257 50 30 KEEARN CCOC(=O)c1sc(NC(=O)Cn2c(=O)c3c(ncn3CCOC)n(Cc3ccccc3)c2=O)c(C#N)c1C ZINC000003358073 552369787 /nfs/dbraw/zinc/36/97/87/552369787.db2.gz LAEMSJRVGSFNTC-UHFFFAOYSA-N 0 0 550.597 2.111 50 30 KEEARN CCN(CC)S(=O)(=O)c1cccc(-c2nnc(SCC(=O)C(C(=O)OC)=C3Nc4ccccc4N3)n2N)c1 ZINC000003451163 552389088 /nfs/dbraw/zinc/38/90/88/552389088.db2.gz KUQSNBFDJSYHKF-UHFFFAOYSA-N 0 0 557.658 2.273 50 30 KEEARN CCOC(=O)C1=C(N)N(c2ccc(S(N)(=O)=O)cc2)C2=C(C(=O)CCC2)[C@H]1c1ccc2c(c1)OCO2 ZINC000003664190 552408314 /nfs/dbraw/zinc/40/83/14/552408314.db2.gz GKFYXMWHRZJLHT-OAQYLSRUSA-N 0 0 511.556 2.407 50 30 KEEARN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(/C=C\c3scnc3C)CS[C@H]12)c1csc(N)n1 ZINC000003916973 552421852 /nfs/dbraw/zinc/42/18/52/552421852.db2.gz AFZFFLVORLEPPO-UVYJNCLZSA-N 0 0 620.735 2.298 50 30 in-man KEEARN Cc1nnnn1/N=C/c1ccc(O)c(C(c2ccc(O)cc2)c2cc(/C=N/n3nnnc3C)ccc2O)c1 ZINC000003979524 552424456 /nfs/dbraw/zinc/42/44/56/552424456.db2.gz BLUJRJMLDHEMRX-BMNRKXRESA-N 0 0 510.518 2.338 50 30 investigational KEEARN O=[N+]([O-])c1cc(C=Nn2cnnc2[N-][NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)ccc1N1CCOCC1 ZINC000004065353 552432132 /nfs/dbraw/zinc/43/21/32/552432132.db2.gz RIJVYAAKKBEJKV-BMBVXPEGSA-N 0 0 550.536 2.096 50 30 KEEARN O=[N+]([O-])c1ccc(COc2ccccc2CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000004177396 552445074 /nfs/dbraw/zinc/44/50/74/552445074.db2.gz JHRUQQAMRAMBCW-YZSQISJMSA-N 0 0 520.550 2.478 50 30 KEEARN CCc1ccc(OC[C@H](O)Cn2c(N=NC(C)c3ccc(OC)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005295008 552496513 /nfs/dbraw/zinc/49/65/13/552496513.db2.gz WSUHQUFHXSVHPJ-MQRLXVCBSA-N 0 0 506.563 2.270 50 30 KEEARN CCc1ccc(OC[C@@H](O)Cn2c(N=NC(C)c3ccc(OC)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000005295012 552496478 /nfs/dbraw/zinc/49/64/78/552496478.db2.gz 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543.378 2.086 50 30 KEEARN Cn1c2nc(NN=C3C(=O)Nc4ccc(Br)cc43)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000005351461 552498357 /nfs/dbraw/zinc/49/83/57/552498357.db2.gz KOUIQAYHPMZGLO-ZDUSSCGKSA-N 0 0 588.806 2.047 50 30 KEEARN Cn1c2nc(NN=C3C(=O)Nc4ccc(Br)cc43)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000005351468 552498290 /nfs/dbraw/zinc/49/82/90/552498290.db2.gz KOUIQAYHPMZGLO-CYBMUJFWSA-N 0 0 588.806 2.047 50 30 KEEARN Cn1c2nc(N=NCc3cc(Br)ccc3O)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000005351490 552498324 /nfs/dbraw/zinc/49/83/24/552498324.db2.gz SPLVVWCVFZGFPL-MEOIJSEFSA-N 0 0 563.796 2.431 50 30 KEEARN Cn1c2nc(N=NCc3cc(Br)ccc3O)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)[nH]c1=O ZINC000005351509 552498337 /nfs/dbraw/zinc/49/83/37/552498337.db2.gz SPLVVWCVFZGFPL-MPRHSDCASA-N 0 0 563.796 2.431 50 30 KEEARN COc1cc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCOc2ccccc2)cc(Br)c1O ZINC000005356383 552499244 /nfs/dbraw/zinc/49/92/44/552499244.db2.gz QSPSHOHGGKUFOF-WYMPLXKRSA-N 0 0 529.351 2.425 50 30 KEEARN Cc1ccc(Cn2c(NN=C3c4cc(Br)ccc4NC3=O)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000005360374 552499727 /nfs/dbraw/zinc/49/97/27/552499727.db2.gz BSKLZHVKZPEMCB-UHFFFAOYSA-N 0 0 522.363 2.321 50 30 KEEARN CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2)cc1 ZINC000005360509 552500086 /nfs/dbraw/zinc/50/00/86/552500086.db2.gz HEQCUEYDTMSOGJ-XIMCHAMWSA-N 0 0 511.970 2.029 50 30 KEEARN CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2)cc1 ZINC000005360512 552500106 /nfs/dbraw/zinc/50/01/06/552500106.db2.gz HEQCUEYDTMSOGJ-ROJKJRQJSA-N 0 0 511.970 2.029 50 30 KEEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccccc2C)cc1 ZINC000005396525 552500830 /nfs/dbraw/zinc/50/08/30/552500830.db2.gz WOEKLIWWZBUCMO-BKBIYGFMSA-N 0 0 506.563 2.027 50 30 KEEARN COc1ccc(C(C)N=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccccc2C)cc1 ZINC000005396532 552500914 /nfs/dbraw/zinc/50/09/14/552500914.db2.gz WOEKLIWWZBUCMO-JTOGBTRBSA-N 0 0 506.563 2.027 50 30 KEEARN CC(C)OC[C@H](O)Cn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005917444 552511426 /nfs/dbraw/zinc/51/14/26/552511426.db2.gz DIQOGPADHSVYTD-SPIWIXLJSA-N 0 0 506.563 2.234 50 30 KEEARN CC(C)OC[C@@H](O)Cn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005917461 552511423 /nfs/dbraw/zinc/51/14/23/552511423.db2.gz DIQOGPADHSVYTD-ZAHDWXQSSA-N 0 0 506.563 2.234 50 30 KEEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000006143244 1066386730 /nfs/dbraw/zinc/38/67/30/1066386730.db2.gz ZNITWDSKDFRUSI-XQWFKHRNSA-N 0 0 529.571 2.143 50 30 KEEARN Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000006173469 552559013 /nfs/dbraw/zinc/55/90/13/552559013.db2.gz VNCJECCYUMTFTD-QHCPKHFHSA-N 0 0 513.616 2.156 50 30 KEEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000006173470 552559018 /nfs/dbraw/zinc/55/90/18/552559018.db2.gz VNCJECCYUMTFTD-HSZRJFAPSA-N 0 0 513.616 2.156 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)cc1 ZINC000006173477 552558989 /nfs/dbraw/zinc/55/89/89/552558989.db2.gz KYWVJORWKLJBJL-QHCPKHFHSA-N 0 0 513.616 2.238 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)cc1 ZINC000006173478 552559033 /nfs/dbraw/zinc/55/90/33/552559033.db2.gz KYWVJORWKLJBJL-HSZRJFAPSA-N 0 0 513.616 2.238 50 30 KEEARN Cn1c2nc(N=NCc3ccc(Br)cc3)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000006444786 552587097 /nfs/dbraw/zinc/58/70/97/552587097.db2.gz XLYFRCWPJXQJAR-PZLKWIMZSA-N 0 0 513.352 2.072 50 30 KEEARN Cn1c2nc(N=NCc3ccc(Br)cc3)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000006444787 552587073 /nfs/dbraw/zinc/58/70/73/552587073.db2.gz XLYFRCWPJXQJAR-JKHIYUEESA-N 0 0 513.352 2.072 50 30 KEEARN COc1nc(N=NCc2cc(I)cc(I)c2OC)nc(N2CCOCC2)n1 ZINC000006905778 552977684 /nfs/dbraw/zinc/97/76/84/552977684.db2.gz YRIUNVGEGLKWBK-DJKKODMXSA-N 0 0 596.167 2.381 50 30 KEEARN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc(F)cc1 ZINC000006906800 552978665 /nfs/dbraw/zinc/97/86/65/552978665.db2.gz FZWXRWMMMALSJT-OGLMXYFKSA-N 0 0 537.552 2.358 50 30 KEEARN COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000006906813 552978694 /nfs/dbraw/zinc/97/86/94/552978694.db2.gz JVLNDQJVMAHAPC-WPWMEQJKSA-N 0 0 564.559 2.127 50 30 KEEARN COc1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000008383646 552987171 /nfs/dbraw/zinc/98/71/71/552987171.db2.gz WDQJVFMTRRXIPY-XMMPIXPASA-N 0 0 510.543 2.386 50 30 KEEARN COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000008383648 552987166 /nfs/dbraw/zinc/98/71/66/552987166.db2.gz WDQJVFMTRRXIPY-DEOSSOPVSA-N 0 0 510.543 2.386 50 30 KEEARN CCOc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC(=O)c1ccco1 ZINC000008384844 552990124 /nfs/dbraw/zinc/99/01/24/552990124.db2.gz IOUMATYDSFNCIA-YZSQISJMSA-N 0 0 523.550 2.202 50 30 KEEARN O=C(Oc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)c1cccc([N+](=O)[O-])c1 ZINC000008384849 552990089 /nfs/dbraw/zinc/99/00/89/552990089.db2.gz OVIQVEGCXXZPFW-YZSQISJMSA-N 0 0 534.533 2.118 50 30 KEEARN COc1c(I)cc(I)cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000008387078 552993322 /nfs/dbraw/zinc/99/33/22/552993322.db2.gz FOUCSSCFOBNYQO-WSDLNYQXSA-N 0 0 651.247 2.209 50 30 KEEARN COc1ccc(OC[C@@H](O)Cn2c(N=NC(C)c3ccc(Cl)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000008396650 552995504 /nfs/dbraw/zinc/99/55/04/552995504.db2.gz OYTUANYUGPEYBO-GRJIBALVSA-N 0 0 512.954 2.361 50 30 KEEARN COc1ccc(OC[C@H](O)Cn2c(N=NC(C)c3ccc(Cl)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000008396652 552995532 /nfs/dbraw/zinc/99/55/32/552995532.db2.gz OYTUANYUGPEYBO-YNCTYVJUSA-N 0 0 512.954 2.361 50 30 KEEARN CCn1c(NN=C2c3cc(Br)ccc3NC2=O)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C ZINC000008435313 553030260 /nfs/dbraw/zinc/03/02/60/553030260.db2.gz ABENLXCEWRDFPQ-UHFFFAOYSA-N 0 0 522.363 2.496 50 30 KEEARN O=C(Oc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1)c1ccc(F)cc1 ZINC000008435514 553030607 /nfs/dbraw/zinc/03/06/07/553030607.db2.gz FWCLCUHJWXGDGY-WPWMEQJKSA-N 0 0 507.526 2.349 50 30 KEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1 ZINC000008684002 553113115 /nfs/dbraw/zinc/11/31/15/553113115.db2.gz WTVJZMIODVQLNU-SGEDCAFJSA-N 0 0 566.686 2.472 50 30 KEEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)NC2CCCCC2)c1=O ZINC000008756802 553136262 /nfs/dbraw/zinc/13/62/62/553136262.db2.gz GNQYHJLZCZDRGR-UHFFFAOYSA-N 0 0 518.570 2.457 50 30 KEEARN Cn1c2nc(N=NCc3ccccc3)n(C[C@@H](O)COc3ccc(Br)cc3)c2c(=O)[nH]c1=O ZINC000008809373 553147925 /nfs/dbraw/zinc/14/79/25/553147925.db2.gz YGGIJUWPERFGDZ-JKHIYUEESA-N 0 0 513.352 2.072 50 30 KEEARN Cn1c2nc(N=NCc3ccccc3)n(C[C@H](O)COc3ccc(Br)cc3)c2c(=O)[nH]c1=O ZINC000008809487 553148048 /nfs/dbraw/zinc/14/80/48/553148048.db2.gz YGGIJUWPERFGDZ-PZLKWIMZSA-N 0 0 513.352 2.072 50 30 KEEARN COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008816923 553152355 /nfs/dbraw/zinc/15/23/55/553152355.db2.gz WHGIWCZNMNJSQH-QHCPKHFHSA-N 0 0 504.543 2.340 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(=O)OC)cc2)c1C ZINC000008817927 553153181 /nfs/dbraw/zinc/15/31/81/553153181.db2.gz BHKRKAXKZYMIJQ-QFIPXVFZSA-N 0 0 525.558 2.115 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(=O)OC)cc2)c1C ZINC000008817928 553153085 /nfs/dbraw/zinc/15/30/85/553153085.db2.gz BHKRKAXKZYMIJQ-JOCHJYFZSA-N 0 0 525.558 2.115 50 30 KEEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000008817993 553153492 /nfs/dbraw/zinc/15/34/92/553153492.db2.gz WHGIWCZNMNJSQH-HSZRJFAPSA-N 0 0 504.543 2.340 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c1C ZINC000008827240 553156608 /nfs/dbraw/zinc/15/66/08/553156608.db2.gz OZEBMDYIRRQREK-HSZRJFAPSA-N 0 0 527.574 2.346 50 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O=[N+]([O-])c1ccc(COc2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1 ZINC000008872353 553173064 /nfs/dbraw/zinc/17/30/64/553173064.db2.gz OLLSNGZOBPFNKE-YZSQISJMSA-N 0 0 520.550 2.478 50 30 KEEARN Cc1cc(C(=O)Oc2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc([N+](=O)[O-])c1 ZINC000008872354 553173101 /nfs/dbraw/zinc/17/31/01/553173101.db2.gz GYWOQOYADPIMNO-WPWMEQJKSA-N 0 0 548.560 2.427 50 30 KEEARN O=[N+]([O-])c1ccc(Nc2nc(=NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)nc(N3CCOCC3)[nH]2)cc1 ZINC000008872884 553174347 /nfs/dbraw/zinc/17/43/47/553174347.db2.gz DDBBBZZZICYXRG-JJFYIABZSA-N 0 0 509.439 2.443 50 30 KEEARN O=[N+]([O-])c1cccc(Nc2nc(=NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)nc(N3CCOCC3)[nH]2)c1 ZINC000008872923 553174575 /nfs/dbraw/zinc/17/45/75/553174575.db2.gz USRZONILZVEIMY-SSDVNMTOSA-N 0 0 509.439 2.443 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C ZINC000008897375 553179687 /nfs/dbraw/zinc/17/96/87/553179687.db2.gz TXRSMIDTYNBPDM-OAQYLSRUSA-N 0 0 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Cc1ccc(NC(=O)[C@@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000012911364 553427073 /nfs/dbraw/zinc/42/70/73/553427073.db2.gz KDUMZIGQMYGKEF-QGZVFWFLSA-N 0 0 514.560 2.052 50 30 KEEARN Cc1ccc(NC(=O)[C@H](C)OC(=O)c2ccc(NC(=O)CC#N)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000012911369 553427048 /nfs/dbraw/zinc/42/70/48/553427048.db2.gz KDUMZIGQMYGKEF-KRWDZBQOSA-N 0 0 514.560 2.052 50 30 KEEARN C=CCN1C(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4Br)CC3)cc2C1=O ZINC000012937945 553427951 /nfs/dbraw/zinc/42/79/51/553427951.db2.gz BUSJOJJBMFGUFB-UHFFFAOYSA-N 0 0 518.389 2.378 50 30 KEEARN N#CCCN(C(=O)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)c1ccccc1 ZINC000013002792 553431778 /nfs/dbraw/zinc/43/17/78/553431778.db2.gz VGFMLNWTHOVGHU-UHFFFAOYSA-N 0 0 513.572 2.349 50 30 KEEARN CC(=O)c1cccc(S(=O)(=O)NCCC(=O)Nc2ccc(S(=O)(=O)N=C3CCCCCN3)cc2)c1 ZINC000013026682 553436158 /nfs/dbraw/zinc/43/61/58/553436158.db2.gz MYKRJGLXYVMSEU-UHFFFAOYSA-N 0 0 520.633 2.447 50 30 KEEARN O=C(CN1C(=O)N[C@@]2(CCc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013130231 553451221 /nfs/dbraw/zinc/45/12/21/553451221.db2.gz SMNUQKRKHYKTEH-RUZDIDTESA-N 0 0 509.588 2.269 50 30 KEEARN O=C(CN1C(=O)N[C@]2(CCc3ccccc32)C1=O)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013130233 553451290 /nfs/dbraw/zinc/45/12/90/553451290.db2.gz SMNUQKRKHYKTEH-VWLOTQADSA-N 0 0 509.588 2.269 50 30 KEEARN N#Cc1c(N2CCN(C(=O)c3ccco3)CC2)nc(N)c2c(N)nc3c(c12)CC(=O)N3Cc1cccs1 ZINC000013134453 553452121 /nfs/dbraw/zinc/45/21/21/553452121.db2.gz QOAFVEBLLCVLSU-UHFFFAOYSA-N 0 0 514.571 2.372 50 30 KEEARN C=CCN(C(=O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000013135853 553452842 /nfs/dbraw/zinc/45/28/42/553452842.db2.gz HCTUMOINXPSMNJ-MRXNPFEDSA-N 0 0 503.562 2.403 50 30 KEEARN C=CCN(C(=O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)c1nc(-c2ccc([N+](=O)[O-])cc2)cs1 ZINC000013135854 553452832 /nfs/dbraw/zinc/45/28/32/553452832.db2.gz HCTUMOINXPSMNJ-INIZCTEOSA-N 0 0 503.562 2.403 50 30 KEEARN NC(=S)N=NC1c2cc(OCCN3CCOCC3)ccc2-c2ccc(OCCN3CCOCC3)cc21 ZINC000013136501 553453071 /nfs/dbraw/zinc/45/30/71/553453071.db2.gz VWTYTVOZWMPXBO-UHFFFAOYSA-N 0 0 511.648 2.086 50 30 KEEARN COc1ccc(-c2csc(C3=C(N)N(CCc4ccc(S(N)(=O)=O)cc4)CC3=O)n2)cc1OC ZINC000013551504 553470458 /nfs/dbraw/zinc/47/04/58/553470458.db2.gz QYZIGVPKLAZQDI-UHFFFAOYSA-N 0 0 500.602 2.229 50 30 KEEARN COC(=O)Cc1sc(=O)[nH]c1N=NC1NC(=O)[C@@H](CC(=O)Nc2ccc(Br)cc2)S1 ZINC000013688358 553485494 /nfs/dbraw/zinc/48/54/94/553485494.db2.gz NSZWILXHNFACMM-GHMZBOCLSA-N 0 0 514.383 2.067 50 30 KEEARN COC(=O)Cc1sc(=O)[nH]c1N=NC1NC(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1 ZINC000013688361 553485520 /nfs/dbraw/zinc/48/55/20/553485520.db2.gz NSZWILXHNFACMM-QWRGUYRKSA-N 0 0 514.383 2.067 50 30 KEEARN COCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000013786093 553490587 /nfs/dbraw/zinc/49/05/87/553490587.db2.gz WLGSTPWOYXIGIL-FQEVSTJZSA-N 0 0 502.575 2.441 50 30 KEEARN COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000013786095 553490612 /nfs/dbraw/zinc/49/06/12/553490612.db2.gz WLGSTPWOYXIGIL-HXUWFJFHSA-N 0 0 502.575 2.441 50 30 KEEARN O=C(Nc1cccc(S(=O)(=O)N=C2CCCN2)c1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000014169617 553505999 /nfs/dbraw/zinc/50/59/99/553505999.db2.gz CSDLTXUABRLWOI-UHFFFAOYSA-N 0 0 504.594 2.272 50 30 KEEARN O=C(Nc1ccc(S(=O)(=O)N=C2CCCCCN2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000014359367 553513499 /nfs/dbraw/zinc/51/34/99/553513499.db2.gz JPTHJZIAXPOLOH-UHFFFAOYSA-N 0 0 520.633 2.211 50 30 KEEARN O=C(COC(=O)COc1ccccc1[N+](=O)[O-])Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000015913898 553542205 /nfs/dbraw/zinc/54/22/05/553542205.db2.gz LBWPRZUXUPJREB-UHFFFAOYSA-N 0 0 504.521 2.406 50 30 KEEARN O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015936707 553543079 /nfs/dbraw/zinc/54/30/79/553543079.db2.gz YBDNOVGGGQMCRY-UXHICEINSA-N 0 0 501.590 2.047 50 30 KEEARN O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@@H]3S2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015936708 553543078 /nfs/dbraw/zinc/54/30/78/553543078.db2.gz YBDNOVGGGQMCRY-PMACEKPBSA-N 0 0 501.590 2.047 50 30 KEEARN O=C(c1ccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015936709 553543106 /nfs/dbraw/zinc/54/31/06/553543106.db2.gz YBDNOVGGGQMCRY-WOJBJXKFSA-N 0 0 501.590 2.047 50 30 KEEARN O=C(c1ccc(NC2=N[C@H]3CS(=O)(=O)C[C@H]3S2)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000015936710 553543080 /nfs/dbraw/zinc/54/30/80/553543080.db2.gz YBDNOVGGGQMCRY-VQTJNVASSA-N 0 0 501.590 2.047 50 30 KEEARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000016043462 553553094 /nfs/dbraw/zinc/55/30/94/553553094.db2.gz JMEPDQNGJPDHJL-SJDLMVEWSA-N 0 0 507.912 2.180 50 30 KEEARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000016043463 553553096 /nfs/dbraw/zinc/55/30/96/553553096.db2.gz JMEPDQNGJPDHJL-UJAVWCLSSA-N 0 0 507.912 2.180 50 30 KEEARN CCc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000016742211 553580173 /nfs/dbraw/zinc/58/01/73/553580173.db2.gz KMFLGXZJWXGJNP-DEOSSOPVSA-N 0 0 527.643 2.410 50 30 KEEARN CCc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N(C)C)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000016742212 553580197 /nfs/dbraw/zinc/58/01/97/553580197.db2.gz KMFLGXZJWXGJNP-XMMPIXPASA-N 0 0 527.643 2.410 50 30 KEEARN C=CCN1c2ccccc2[C@]2(NC(=O)C(O)=C2C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O ZINC000016742419 553580436 /nfs/dbraw/zinc/58/04/36/553580436.db2.gz IZMJBBNLPHRTPP-AREMUKBSSA-N 0 0 507.568 2.414 50 30 KEEARN C=CCN1c2ccccc2[C@@]2(NC(=O)C(O)=C2C(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)C1=O ZINC000016742420 553580425 /nfs/dbraw/zinc/58/04/25/553580425.db2.gz IZMJBBNLPHRTPP-SANMLTNESA-N 0 0 507.568 2.414 50 30 KEEARN CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2)c1 ZINC000016806208 553583186 /nfs/dbraw/zinc/58/31/86/553583186.db2.gz UFKFGPPGSMAUBO-HSZRJFAPSA-N 0 0 513.616 2.238 50 30 KEEARN CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2)c1 ZINC000016806210 553583226 /nfs/dbraw/zinc/58/32/26/553583226.db2.gz UFKFGPPGSMAUBO-QHCPKHFHSA-N 0 0 513.616 2.238 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000017207753 553590709 /nfs/dbraw/zinc/59/07/09/553590709.db2.gz RANDQMONTUZHEF-NRFANRHFSA-N 0 0 504.561 2.266 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000017207758 553590592 /nfs/dbraw/zinc/59/05/92/553590592.db2.gz RANDQMONTUZHEF-OAQYLSRUSA-N 0 0 504.561 2.266 50 30 KEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000017208544 553590571 /nfs/dbraw/zinc/59/05/71/553590571.db2.gz ANXSREHWOYLXOL-NRFANRHFSA-N 0 0 504.561 2.179 50 30 KEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000017208547 553590701 /nfs/dbraw/zinc/59/07/01/553590701.db2.gz ANXSREHWOYLXOL-OAQYLSRUSA-N 0 0 504.561 2.179 50 30 KEEARN Cc1ccc(NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000017466104 553596499 /nfs/dbraw/zinc/59/64/99/553596499.db2.gz WHGSAADJYHMTSQ-UHFFFAOYSA-N 0 0 540.689 2.066 50 30 KEEARN Cc1ccc(S(=O)(=O)NCCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1 ZINC000017527680 553597446 /nfs/dbraw/zinc/59/74/46/553597446.db2.gz CFYDFSITTUJBKG-UHFFFAOYSA-N 0 0 550.659 2.096 50 30 KEEARN Cc1ccc(S(=O)(=O)NCC(=O)OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCCCN3)c2)cc1C ZINC000017595762 553598433 /nfs/dbraw/zinc/59/84/33/553598433.db2.gz UOKNRPBZRQRPQO-UHFFFAOYSA-N 0 0 550.659 2.014 50 30 KEEARN Cn1c2nc(NN=C3c4cc(Br)ccc4NC3=O)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000018211421 553610768 /nfs/dbraw/zinc/61/07/68/553610768.db2.gz KNPXDZFYZGVYJZ-UHFFFAOYSA-N 0 0 508.336 2.013 50 30 KEEARN Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 ZINC000019877346 553629315 /nfs/dbraw/zinc/62/93/15/553629315.db2.gz ZIFMUBONOQTICR-OCOZRVBESA-N 0 0 520.677 2.077 50 30 KEEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 ZINC000019994696 553652519 /nfs/dbraw/zinc/65/25/19/553652519.db2.gz PWPFBQWKPVFZBE-JOCHJYFZSA-N 0 0 517.604 2.139 50 30 KEEARN Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)o1 ZINC000019994700 553652883 /nfs/dbraw/zinc/65/28/83/553652883.db2.gz PWPFBQWKPVFZBE-QFIPXVFZSA-N 0 0 517.604 2.139 50 30 KEEARN COc1c2c(cc3c1[C@H](C#CCOc1ccc(C=C4C(=O)N(C)C(=O)N(C)C4=O)cc1)N(C)CC3)OCO2 ZINC000020113423 553695462 /nfs/dbraw/zinc/69/54/62/553695462.db2.gz BPIXAXMKIBJQLE-NRFANRHFSA-N 0 0 517.538 2.469 50 30 biogenic KEEARN COc1c2c(cc3c1[C@@H](C#CCOc1ccc(C=C4C(=O)N(C)C(=O)N(C)C4=O)cc1)N(C)CC3)OCO2 ZINC000020113426 553695444 /nfs/dbraw/zinc/69/54/44/553695444.db2.gz BPIXAXMKIBJQLE-OAQYLSRUSA-N 0 0 517.538 2.469 50 30 biogenic KEEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020290303 553634985 /nfs/dbraw/zinc/63/49/85/553634985.db2.gz FAAGDABEUCRVEA-QHCPKHFHSA-N 0 0 508.527 2.155 50 30 KEEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000020290306 553634945 /nfs/dbraw/zinc/63/49/45/553634945.db2.gz FAAGDABEUCRVEA-HSZRJFAPSA-N 0 0 508.527 2.155 50 30 KEEARN COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c1OC ZINC000020293701 553635691 /nfs/dbraw/zinc/63/56/91/553635691.db2.gz MHJQIYHJLXQTSX-QHCPKHFHSA-N 0 0 510.543 2.386 50 30 KEEARN COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c1OC ZINC000020293706 553635624 /nfs/dbraw/zinc/63/56/24/553635624.db2.gz MHJQIYHJLXQTSX-HSZRJFAPSA-N 0 0 510.543 2.386 50 30 KEEARN Cn1c(Cn2c3ccccc3c(=O)c3ccccc32)nn([C@@H]2C/C(=N/NC(N)=S)[C@H]3OC[C@@H]2O3)c1=S ZINC000020598166 553677332 /nfs/dbraw/zinc/67/73/32/553677332.db2.gz UAIBFOYGYOEOSD-NMFYCREYSA-N 0 0 521.628 2.343 50 30 KEEARN COc1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000023434597 553776539 /nfs/dbraw/zinc/77/65/39/553776539.db2.gz VHDVHGBXRLTKCV-LJQANCHMSA-N 0 0 518.661 2.498 50 30 KEEARN COc1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1N1CCN(S(=O)(=O)c2cccc(C#N)c2)CC1 ZINC000023434601 553776517 /nfs/dbraw/zinc/77/65/17/553776517.db2.gz VHDVHGBXRLTKCV-IBGZPJMESA-N 0 0 518.661 2.498 50 30 KEEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@]23c2ccccc2N(C)C3=O)cc1C ZINC000024147264 553789382 /nfs/dbraw/zinc/78/93/82/553789382.db2.gz XQROHBSYWDSDHF-MUUNZHRXSA-N 0 0 505.571 2.435 50 30 KEEARN COc1ccc(C(=O)C2C(=O)C(=O)N(CCCN3CCOCC3)[C@@]23c2ccccc2N(C)C3=O)cc1C ZINC000024147268 553789348 /nfs/dbraw/zinc/78/93/48/553789348.db2.gz XQROHBSYWDSDHF-NDEPHWFRSA-N 0 0 505.571 2.435 50 30 KEEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCN4CCOCC4)[C@]34c3ccccc3N(C)C4=O)ccc2O1 ZINC000024147288 553789388 /nfs/dbraw/zinc/78/93/88/553789388.db2.gz QWZBXXRNGQQUOX-LDLUVENISA-N 0 0 517.582 2.441 50 30 KEEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCN4CCOCC4)[C@]34c3ccccc3N(C)C4=O)ccc2O1 ZINC000024147292 553789375 /nfs/dbraw/zinc/78/93/75/553789375.db2.gz QWZBXXRNGQQUOX-RBSBEOHCSA-N 0 0 517.582 2.441 50 30 KEEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCN4CCOCC4)[C@@]34c3ccccc3N(C)C4=O)ccc2O1 ZINC000024147296 553789349 /nfs/dbraw/zinc/78/93/49/553789349.db2.gz QWZBXXRNGQQUOX-LBEKAKSKSA-N 0 0 517.582 2.441 50 30 KEEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCCN4CCOCC4)[C@@]34c3ccccc3N(C)C4=O)ccc2O1 ZINC000024147300 553789384 /nfs/dbraw/zinc/78/93/84/553789384.db2.gz QWZBXXRNGQQUOX-YRVHBCJASA-N 0 0 517.582 2.441 50 30 KEEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN4CCOCC4)[C@]34c3ccccc3N(C)C4=O)ccc2O1 ZINC000024147319 553789373 /nfs/dbraw/zinc/78/93/73/553789373.db2.gz DAAGQVQKARDOGO-JYRCXFKTSA-N 0 0 503.555 2.051 50 30 KEEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN4CCOCC4)[C@]34c3ccccc3N(C)C4=O)ccc2O1 ZINC000024147322 553789390 /nfs/dbraw/zinc/78/93/90/553789390.db2.gz DAAGQVQKARDOGO-YMGMXPECSA-N 0 0 503.555 2.051 50 30 KEEARN C[C@@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN4CCOCC4)[C@@]34c3ccccc3N(C)C4=O)ccc2O1 ZINC000024147325 553789412 /nfs/dbraw/zinc/78/94/12/553789412.db2.gz DAAGQVQKARDOGO-UULLZXFKSA-N 0 0 503.555 2.051 50 30 KEEARN C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN4CCOCC4)[C@@]34c3ccccc3N(C)C4=O)ccc2O1 ZINC000024147329 553789356 /nfs/dbraw/zinc/78/93/56/553789356.db2.gz DAAGQVQKARDOGO-HPGBDJQBSA-N 0 0 503.555 2.051 50 30 KEEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@]23c2ccccc2N(C)C3=O)cc1 ZINC000024147834 553789652 /nfs/dbraw/zinc/78/96/52/553789652.db2.gz SARDPDUZFHLKMJ-MUUNZHRXSA-N 0 0 503.555 2.293 50 30 KEEARN C=CCOc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CCOCC3)[C@@]23c2ccccc2N(C)C3=O)cc1 ZINC000024147838 553789668 /nfs/dbraw/zinc/78/96/68/553789668.db2.gz SARDPDUZFHLKMJ-NDEPHWFRSA-N 0 0 503.555 2.293 50 30 KEEARN COc1cc2c(C#N)c(N3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)nc(N)c2c(N)n1 ZINC000025387174 553806685 /nfs/dbraw/zinc/80/66/85/553806685.db2.gz LLNUDGPEVUSURC-UHFFFAOYSA-N 0 0 507.498 2.204 50 30 KEEARN NOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)COc1ccccc1 ZINC000025694196 553812835 /nfs/dbraw/zinc/81/28/35/553812835.db2.gz GKDNSFFTLWQNJH-JWQCQUIFSA-N 0 0 516.554 2.124 50 30 KEEARN NOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)COc1ccccc1 ZINC000025694201 553812782 /nfs/dbraw/zinc/81/27/82/553812782.db2.gz GKDNSFFTLWQNJH-RPBOFIJWSA-N 0 0 516.554 2.124 50 30 KEEARN NOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COc1ccccc1 ZINC000025694204 553812719 /nfs/dbraw/zinc/81/27/19/553812719.db2.gz GKDNSFFTLWQNJH-LOSJGSFVSA-N 0 0 516.554 2.124 50 30 KEEARN NOC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)COc1ccccc1 ZINC000025694208 553812713 /nfs/dbraw/zinc/81/27/13/553812713.db2.gz GKDNSFFTLWQNJH-DQEYMECFSA-N 0 0 516.554 2.124 50 30 KEEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O ZINC000027020864 553824076 /nfs/dbraw/zinc/82/40/76/553824076.db2.gz SHKJKQTZFOWIKN-DEOSSOPVSA-N 0 0 510.543 2.473 50 30 KEEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O ZINC000027020870 553823997 /nfs/dbraw/zinc/82/39/97/553823997.db2.gz SHKJKQTZFOWIKN-XMMPIXPASA-N 0 0 510.543 2.473 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000027021104 553824057 /nfs/dbraw/zinc/82/40/57/553824057.db2.gz RXWOZFCYNISWGC-XMMPIXPASA-N 0 0 525.627 2.382 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000027021114 553823987 /nfs/dbraw/zinc/82/39/87/553823987.db2.gz RXWOZFCYNISWGC-DEOSSOPVSA-N 0 0 525.627 2.382 50 30 KEEARN Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@@H]2C)cc1 ZINC000027570501 553835254 /nfs/dbraw/zinc/83/52/54/553835254.db2.gz KSAJONOSDVKJGJ-AGHKFTSRSA-N 0 0 520.677 2.075 50 30 KEEARN Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccc(C)cc3)[C@H]2C)cc1 ZINC000027570505 553835217 /nfs/dbraw/zinc/83/52/17/553835217.db2.gz KSAJONOSDVKJGJ-VHAJSEAWSA-N 0 0 520.677 2.075 50 30 KEEARN COC[C@H]1OC(=O)C(CN(C)CCC[NH+](C)C)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C ZINC000029134475 553844326 /nfs/dbraw/zinc/84/43/26/553844326.db2.gz YDFKITVDFUHUQY-DATHZOKXSA-N 0 0 546.661 2.136 50 30 in-vitro KEEARN C[C@@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)NC1(C#N)CCCCC1 ZINC000032945141 553879751 /nfs/dbraw/zinc/87/97/51/553879751.db2.gz DJEQUHDTROWGES-QGZVFWFLSA-N 0 0 505.593 2.133 50 30 KEEARN C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C(=O)NC1(C#N)CCCCC1 ZINC000032945142 553879940 /nfs/dbraw/zinc/87/99/40/553879940.db2.gz DJEQUHDTROWGES-KRWDZBQOSA-N 0 0 505.593 2.133 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000033355380 553934406 /nfs/dbraw/zinc/93/44/06/553934406.db2.gz ITUAKKFGMKUOFM-XMMPIXPASA-N 0 0 576.071 2.271 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000033355381 553934441 /nfs/dbraw/zinc/93/44/41/553934441.db2.gz ITUAKKFGMKUOFM-DEOSSOPVSA-N 0 0 576.071 2.271 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(Br)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000033355383 553934411 /nfs/dbraw/zinc/93/44/11/553934411.db2.gz BCYAEBMFYUMUKE-XMMPIXPASA-N 0 0 620.522 2.381 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(Br)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000033355385 553934480 /nfs/dbraw/zinc/93/44/80/553934480.db2.gz BCYAEBMFYUMUKE-DEOSSOPVSA-N 0 0 620.522 2.381 50 30 KEEARN CC(=O)C(C(=O)OC(C)(C)C)=C1NC(=C(C(C)=O)C(=O)OC(C)(C)C)NC(=C(C(C)=O)C(=O)OC(C)(C)C)N1 ZINC000033355453 553935045 /nfs/dbraw/zinc/93/50/45/553935045.db2.gz DKDZOIGTTFKJDO-UHFFFAOYSA-N 0 0 549.621 2.196 50 30 KEEARN CCOC(=O)c1sc(N2CCOCC2)nc1C[C@@H](C#N)c1nc(N2CCOCC2)sc1C(=O)OCC ZINC000033356335 553940600 /nfs/dbraw/zinc/94/06/00/553940600.db2.gz NWPWRZXTNNKMGW-HNNXBMFYSA-N 0 0 535.648 2.476 50 30 KEEARN CCOC(=O)c1sc(N2CCOCC2)nc1C[C@H](C#N)c1nc(N2CCOCC2)sc1C(=O)OCC ZINC000033356336 553940566 /nfs/dbraw/zinc/94/05/66/553940566.db2.gz NWPWRZXTNNKMGW-OAHLLOKOSA-N 0 0 535.648 2.476 50 30 KEEARN COc1ccccc1N1CCN(S(=O)(=O)c2c(C)sc3ncn(CC(=O)N4CCC(C#N)CC4)c(=O)c32)CC1 ZINC000033356778 553944485 /nfs/dbraw/zinc/94/44/85/553944485.db2.gz ISQFIZRTQRPRSW-UHFFFAOYSA-N 0 0 570.697 2.048 50 30 KEEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000033515367 553961503 /nfs/dbraw/zinc/96/15/03/553961503.db2.gz LXAUBXXWOFZDDS-QHCPKHFHSA-N 0 0 526.542 2.352 50 30 KEEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000033515368 553961432 /nfs/dbraw/zinc/96/14/32/553961432.db2.gz LXAUBXXWOFZDDS-HSZRJFAPSA-N 0 0 526.542 2.352 50 30 KEEARN Cn1c2nc(N=NCc3ccc(Br)cc3)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000033922080 553976655 /nfs/dbraw/zinc/97/66/55/553976655.db2.gz XLYFRCWPJXQJAR-PDHRUYIUSA-N 0 0 513.352 2.072 50 30 KEEARN Cn1c2nc(N=NCc3ccc(Br)cc3)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000033922081 553976515 /nfs/dbraw/zinc/97/65/15/553976515.db2.gz XLYFRCWPJXQJAR-CACIFTLBSA-N 0 0 513.352 2.072 50 30 KEEARN CC(C)OC[C@H](O)Cn1c(N=NC=C(Br)Cc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000033929514 553976816 /nfs/dbraw/zinc/97/68/16/553976816.db2.gz CKJYQBGUVAJYCR-VQJHXCJVSA-N 0 0 505.373 2.043 50 30 KEEARN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C\C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000034687984 1066417185 /nfs/dbraw/zinc/41/71/85/1066417185.db2.gz JMEPDQNGJPDHJL-UYWPIULCSA-N 0 0 507.912 2.180 50 30 KEEARN Cc1nn([C@H]2CCS(=O)(=O)C2)c(Cl)c1/C=C\C(=O)OCC(=O)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000034687985 1066417285 /nfs/dbraw/zinc/41/72/85/1066417285.db2.gz JMEPDQNGJPDHJL-QTLSWZBMSA-N 0 0 507.912 2.180 50 30 KEEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCC[C@@H](C(=O)OCC)C3)C2)[C@H](c2ccccc2Cl)NC1=O ZINC000034791878 554007551 /nfs/dbraw/zinc/00/75/51/554007551.db2.gz OOAAZFIDUYCYQY-ZHRRBRCNSA-N 0 0 500.983 2.490 50 30 KEEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCC[C@H](C(=O)OCC)C3)C2)[C@H](c2ccccc2Cl)NC1=O ZINC000034791879 554007538 /nfs/dbraw/zinc/00/75/38/554007538.db2.gz OOAAZFIDUYCYQY-AOMKIAJQSA-N 0 0 500.983 2.490 50 30 KEEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCC[C@@H](C(=O)OCC)C3)C2)[C@@H](c2ccccc2Cl)NC1=O ZINC000034791880 554007541 /nfs/dbraw/zinc/00/75/41/554007541.db2.gz OOAAZFIDUYCYQY-OPAMFIHVSA-N 0 0 500.983 2.490 50 30 KEEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCC[C@H](C(=O)OCC)C3)C2)[C@@H](c2ccccc2Cl)NC1=O ZINC000034791881 554007568 /nfs/dbraw/zinc/00/75/68/554007568.db2.gz OOAAZFIDUYCYQY-KSFYIVLOSA-N 0 0 500.983 2.490 50 30 KEEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCC[C@@H](C(=O)OCC)C3)C2)[C@H](c2cccc(Cl)c2)NC1=O ZINC000034792186 554007809 /nfs/dbraw/zinc/00/78/09/554007809.db2.gz VUDHBFBESKENAU-VGSWGCGISA-N 0 0 500.983 2.490 50 30 KEEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCC[C@H](C(=O)OCC)C3)C2)[C@H](c2cccc(Cl)c2)NC1=O ZINC000034792187 554007789 /nfs/dbraw/zinc/00/77/89/554007789.db2.gz VUDHBFBESKENAU-JTSKRJEESA-N 0 0 500.983 2.490 50 30 KEEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCC[C@@H](C(=O)OCC)C3)C2)[C@@H](c2cccc(Cl)c2)NC1=O ZINC000034792188 554007773 /nfs/dbraw/zinc/00/77/73/554007773.db2.gz VUDHBFBESKENAU-VGOFRKELSA-N 0 0 500.983 2.490 50 30 KEEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCC[C@H](C(=O)OCC)C3)C2)[C@@H](c2cccc(Cl)c2)NC1=O ZINC000034792189 554007811 /nfs/dbraw/zinc/00/78/11/554007811.db2.gz VUDHBFBESKENAU-HTAPYJJXSA-N 0 0 500.983 2.490 50 30 KEEARN C[C@@H]1CCc2c(C#N)c(NC(=O)CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)sc2C1 ZINC000034852449 554021262 /nfs/dbraw/zinc/02/12/62/554021262.db2.gz RGQQSNMLVFNOQZ-MRXNPFEDSA-N 0 0 516.645 2.461 50 30 KEEARN C[C@H]1CCc2c(C#N)c(NC(=O)CN3CCN(S(=O)(=O)c4ccc5c(c4)OCCO5)CC3)sc2C1 ZINC000034852453 554021251 /nfs/dbraw/zinc/02/12/51/554021251.db2.gz RGQQSNMLVFNOQZ-INIZCTEOSA-N 0 0 516.645 2.461 50 30 KEEARN N#Cc1ccccc1N1CCN(Cc2cc(=O)[nH]c(N3CCN(C(=O)c4ccccc4F)CC3)n2)CC1 ZINC000035926549 554099542 /nfs/dbraw/zinc/09/95/42/554099542.db2.gz CRFDXCZPYAJILA-UHFFFAOYSA-N 0 0 501.566 2.065 50 30 KEEARN CCc1ccc(C(=O)N2CCN(c3nc(CN4CCN(c5ccccc5C#N)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035926550 554099742 /nfs/dbraw/zinc/09/97/42/554099742.db2.gz IHFDQLSCJARYBL-UHFFFAOYSA-N 0 0 511.630 2.489 50 30 KEEARN OCC(CO)(CO)Nc1nc(N=NCc2ccc(Cl)cc2)nc(N=NCc2ccc(Cl)cc2)n1 ZINC000035958649 554108077 /nfs/dbraw/zinc/10/80/77/554108077.db2.gz WPLAIQKPIPEMEL-HGELYGIESA-N 0 0 505.366 2.198 50 30 KEEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCC(C(=O)OCC)CC3)C2)[C@H](c2ccccc2Cl)NC1=O ZINC000035965367 554112530 /nfs/dbraw/zinc/11/25/30/554112530.db2.gz GUIQPRHJNGQIRH-QFIPXVFZSA-N 0 0 500.983 2.490 50 30 KEEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCC(C(=O)OCC)CC3)C2)[C@@H](c2ccccc2Cl)NC1=O ZINC000035965369 554112582 /nfs/dbraw/zinc/11/25/82/554112582.db2.gz GUIQPRHJNGQIRH-JOCHJYFZSA-N 0 0 500.983 2.490 50 30 KEEARN C=CCN1C2=C(C(=O)N(CC(=O)NN3CCOCC3)C2)[C@H](c2cccc(Oc3ccccc3)c2)NC1=O ZINC000035969648 554113535 /nfs/dbraw/zinc/11/35/35/554113535.db2.gz YRRFNMDSKMUTGL-VWLOTQADSA-N 0 0 503.559 2.191 50 30 KEEARN C=CCN1C2=C(C(=O)N(CC(=O)NN3CCOCC3)C2)[C@@H](c2cccc(Oc3ccccc3)c2)NC1=O ZINC000035969651 554113610 /nfs/dbraw/zinc/11/36/10/554113610.db2.gz YRRFNMDSKMUTGL-RUZDIDTESA-N 0 0 503.559 2.191 50 30 KEEARN C=CCn1c(CN(CCN2CCOCC2)C(=S)NC(C)C)cnc1S(=O)(=O)Cc1ccccc1 ZINC000036032354 554145976 /nfs/dbraw/zinc/14/59/76/554145976.db2.gz UTUYXWIYGUKJBE-UHFFFAOYSA-N 0 0 505.710 2.460 50 30 KEEARN C#CCOC[C@@H](O)CN(CCN1CCOCC1)Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[nH]1 ZINC000036207954 554202434 /nfs/dbraw/zinc/20/24/34/554202434.db2.gz CQOBCJOSBUFTQT-NRFANRHFSA-N 0 0 510.660 2.413 50 30 KEEARN C#CCOC[C@H](O)CN(CCN1CCOCC1)Cc1nc(=O)c2c(-c3ccc(C)cc3C)csc2[nH]1 ZINC000036207955 554202420 /nfs/dbraw/zinc/20/24/20/554202420.db2.gz CQOBCJOSBUFTQT-OAQYLSRUSA-N 0 0 510.660 2.413 50 30 KEEARN CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000037246120 554231058 /nfs/dbraw/zinc/23/10/58/554231058.db2.gz QTQAWLPCGQOSGP-PHLMVCJGSA-N 0 0 560.644 2.408 50 30 in-vitro KEEARN CCCCCN(C(=O)CCC(=O)OCC(=O)N(CC#N)c1ccccc1)c1c(N)n(CCCC)c(=O)[nH]c1=O ZINC000038139365 554260146 /nfs/dbraw/zinc/26/01/46/554260146.db2.gz MZNORZVJARJOHO-UHFFFAOYSA-N 0 0 540.621 2.322 50 30 KEEARN C=CCn1c(SCC(=O)N(C)c2c(N)n(Cc3ccccc3)c(=O)[nH]c2=O)nnc1-c1ccccc1OC ZINC000038139440 554260655 /nfs/dbraw/zinc/26/06/55/554260655.db2.gz DIPYDOLECGYDBB-UHFFFAOYSA-N 0 0 533.614 2.375 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(OC)cc1 ZINC000038140078 554262452 /nfs/dbraw/zinc/26/24/52/554262452.db2.gz UQJGCNYYTOZFMH-HSZRJFAPSA-N 0 0 530.599 2.331 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000038140080 554262488 /nfs/dbraw/zinc/26/24/88/554262488.db2.gz UQJGCNYYTOZFMH-QHCPKHFHSA-N 0 0 530.599 2.331 50 30 KEEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000038140398 554263417 /nfs/dbraw/zinc/26/34/17/554263417.db2.gz WOCISCLELJFLKG-XMMPIXPASA-N 0 0 540.569 2.394 50 30 KEEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000038140399 554263438 /nfs/dbraw/zinc/26/34/38/554263438.db2.gz WOCISCLELJFLKG-DEOSSOPVSA-N 0 0 540.569 2.394 50 30 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COC(=O)[C@@H]1CCCN1C(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000070697907 553613556 /nfs/dbraw/zinc/61/35/56/553613556.db2.gz IZTYADBPMXUWSF-FEUKDRPYSA-N 0 0 571.667 2.053 50 30 biogenic KEEARN C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)COC(=O)CCC(=O)NCCc1c[nH]cn1 ZINC000070698387 553614150 /nfs/dbraw/zinc/61/41/50/553614150.db2.gz HMUZKWHPGFTJTQ-KZRSSFNRSA-N 0 0 555.672 2.195 50 30 biogenic KEEARN CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=S)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1O ZINC000070708251 553632622 /nfs/dbraw/zinc/63/26/22/553632622.db2.gz HALDTNRHXOYUHF-LGLCFKKRSA-N 0 0 621.797 2.053 50 30 biogenic KEEARN CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=S)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1O ZINC000070708256 553632512 /nfs/dbraw/zinc/63/25/12/553632512.db2.gz HALDTNRHXOYUHF-AAEAKTTNSA-N 0 0 621.797 2.053 50 30 biogenic KEEARN CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=S)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O ZINC000070708259 553632586 /nfs/dbraw/zinc/63/25/86/553632586.db2.gz HALDTNRHXOYUHF-LQROHQQPSA-N 0 0 621.797 2.053 50 30 biogenic KEEARN CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/NC(N)=S)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O ZINC000070708261 553632572 /nfs/dbraw/zinc/63/25/72/553632572.db2.gz HALDTNRHXOYUHF-DUIUYQQLSA-N 0 0 621.797 2.053 50 30 biogenic KEEARN CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/CCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1O ZINC000070708356 553632589 /nfs/dbraw/zinc/63/25/89/553632589.db2.gz DCUGDHFMGSIDFG-OJTKGDOSSA-N 0 0 591.742 2.298 50 30 biogenic KEEARN CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/CCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1O ZINC000070708358 553632562 /nfs/dbraw/zinc/63/25/62/553632562.db2.gz DCUGDHFMGSIDFG-NUEKUTNJSA-N 0 0 591.742 2.298 50 30 biogenic KEEARN CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/CCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O ZINC000070708361 553632533 /nfs/dbraw/zinc/63/25/33/553632533.db2.gz DCUGDHFMGSIDFG-PCTNRMHUSA-N 0 0 591.742 2.298 50 30 biogenic KEEARN CO[C@@H]1C[C@H](O[C@@H]2CC[C@]3(/C=N/CCO)[C@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O ZINC000070708364 553632792 /nfs/dbraw/zinc/63/27/92/553632792.db2.gz DCUGDHFMGSIDFG-MESHBRTISA-N 0 0 591.742 2.298 50 30 biogenic KEEARN C=CCn1c(S[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2NC(C)=O)nnc1-c1ccc(C)cc1 ZINC000070712228 553633658 /nfs/dbraw/zinc/63/36/58/553633658.db2.gz IRSUOKQJASGJOR-GAQRMDFMSA-N 0 0 560.629 2.188 50 30 biogenic KEEARN C=CCN1CCN(C(=O)c2cn(CCC)nc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)CC1 ZINC000071328451 553635297 /nfs/dbraw/zinc/63/52/97/553635297.db2.gz PEBDLLKRNAHWJW-UHFFFAOYSA-N 0 0 521.087 2.401 50 30 KEEARN C[C@@]12[C@@H](C3=CC(=O)OC3)CC[C@]1(O)[C@@H]1CC[C@@H]3C[C@@H](NC(=O)CCC(=O)ON4C(=O)CCC4=O)CC[C@]3(C)[C@H]1C[C@H]2O ZINC000072399354 553651187 /nfs/dbraw/zinc/65/11/87/553651187.db2.gz AVQGRLJRQILBRQ-ZCIIQETRSA-N 0 0 586.682 2.086 50 30 KEEARN Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000073258279 553652365 /nfs/dbraw/zinc/65/23/65/553652365.db2.gz BUHGDYPBQWWWQS-UHFFFAOYSA-N 0 0 546.660 2.481 50 30 KEEARN CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@@H]1O ZINC000073351289 553653418 /nfs/dbraw/zinc/65/34/18/553653418.db2.gz XQCGNURMLWFQJR-UQHOCFQBSA-N 0 0 548.673 2.433 50 30 KEEARN CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@@H]1O ZINC000073351290 553653407 /nfs/dbraw/zinc/65/34/07/553653407.db2.gz XQCGNURMLWFQJR-SPLHUNNOSA-N 0 0 548.673 2.433 50 30 KEEARN CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@H](C)[C@H]1O ZINC000073351291 553653401 /nfs/dbraw/zinc/65/34/01/553653401.db2.gz XQCGNURMLWFQJR-SJNNCRIMSA-N 0 0 548.673 2.433 50 30 KEEARN CO[C@@H]1C[C@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)O[C@@H](C)[C@H]1O ZINC000073351292 553653381 /nfs/dbraw/zinc/65/33/81/553653381.db2.gz XQCGNURMLWFQJR-ACXTWURCSA-N 0 0 548.673 2.433 50 30 KEEARN COc1ccc(-c2nc3cc(CN(C)c4ncc(C(=O)NO)cn4)sc3c(N3CCOCC3)n2)cn1 ZINC000073488511 553653824 /nfs/dbraw/zinc/65/38/24/553653824.db2.gz JOWXJLIFIIOYMS-UHFFFAOYSA-N 0 0 508.564 2.144 50 30 investigational KEEARN COC(=O)[C@H](Cc1ccc(O)c(O)c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000079221000 553671515 /nfs/dbraw/zinc/67/15/15/553671515.db2.gz VQJREPKBHCUTJQ-QFSAKRBOSA-N 0 0 655.741 2.424 50 30 biogenic KEEARN COC(=O)[C@@H](Cc1ccc(O)c(O)c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C ZINC000079221003 553671550 /nfs/dbraw/zinc/67/15/50/553671550.db2.gz VQJREPKBHCUTJQ-ZIPYWAHQSA-N 0 0 655.741 2.424 50 30 biogenic KEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc3c(c(OC)c2OC)OCO3)c1 ZINC000085412588 553680690 /nfs/dbraw/zinc/68/06/90/553680690.db2.gz HPSBYJLYLAUIJJ-OAQYLSRUSA-N 0 0 526.542 2.352 50 30 KEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc3c(c(OC)c2OC)OCO3)c1 ZINC000085412590 553680720 /nfs/dbraw/zinc/68/07/20/553680720.db2.gz HPSBYJLYLAUIJJ-NRFANRHFSA-N 0 0 526.542 2.352 50 30 KEEARN COc1cc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c2c1OCO2 ZINC000085412595 553680681 /nfs/dbraw/zinc/68/06/81/553680681.db2.gz RYJFNAWUWQUVCP-GOSISDBHSA-N 0 0 502.545 2.405 50 30 KEEARN COc1cc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c2c1OCO2 ZINC000085412599 553680737 /nfs/dbraw/zinc/68/07/37/553680737.db2.gz RYJFNAWUWQUVCP-SFHVURJKSA-N 0 0 502.545 2.405 50 30 KEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)c3c(c2OC)OCO3)c1 ZINC000085412644 553680662 /nfs/dbraw/zinc/68/06/62/553680662.db2.gz ZMJAEOLDJJKDNE-OAQYLSRUSA-N 0 0 526.542 2.352 50 30 KEEARN COc1cccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c3c(c2OC)OCO3)c1 ZINC000085412647 553680741 /nfs/dbraw/zinc/68/07/41/553680741.db2.gz ZMJAEOLDJJKDNE-NRFANRHFSA-N 0 0 526.542 2.352 50 30 KEEARN COc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc2c1OCO2 ZINC000085413307 553681095 /nfs/dbraw/zinc/68/10/95/553681095.db2.gz GZVQFINOTCQMEJ-HSZRJFAPSA-N 0 0 526.542 2.352 50 30 KEEARN COc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)cc2c1OCO2 ZINC000085413311 553681103 /nfs/dbraw/zinc/68/11/03/553681103.db2.gz GZVQFINOTCQMEJ-QHCPKHFHSA-N 0 0 526.542 2.352 50 30 KEEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)cc2c1OCO2 ZINC000085413314 553680854 /nfs/dbraw/zinc/68/08/54/553680854.db2.gz NVFXIMYCWXAHDK-JOCHJYFZSA-N 0 0 510.499 2.063 50 30 KEEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)cc2c1OCO2 ZINC000085413320 553681062 /nfs/dbraw/zinc/68/10/62/553681062.db2.gz NVFXIMYCWXAHDK-QFIPXVFZSA-N 0 0 510.499 2.063 50 30 KEEARN CC(=O)O[C@@H]1CO[C@@H](SC2=C(S[C@@H]3OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000085911550 553692300 /nfs/dbraw/zinc/69/23/00/553692300.db2.gz JOJYOGRKKXMLGS-WWNLRZAASA-N 0 0 738.742 2.046 50 30 biogenic KEEARN CC(=O)O[C@@H]1CO[C@@H](SC2=C(S[C@@H]3OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3OC(C)=O)C(=O)c3ccccc3C2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000085911554 553692318 /nfs/dbraw/zinc/69/23/18/553692318.db2.gz JOJYOGRKKXMLGS-ZZCURBACSA-N 0 0 738.742 2.046 50 30 biogenic KEEARN Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000085923144 553692331 /nfs/dbraw/zinc/69/23/31/553692331.db2.gz SLAONPBUWDUSSO-UHFFFAOYSA-N 0 0 502.607 2.464 50 30 KEEARN COC(=O)C(F)(F)C(=O)C(F)(F)C(F)(F)C(=O)C(F)(F)C(F)(F)C(=O)C(F)(F)OC(C)=O ZINC000095686731 1066440845 /nfs/dbraw/zinc/44/08/45/1066440845.db2.gz IZTMCLNREWFQBK-UHFFFAOYSA-N 0 0 502.160 2.199 50 30 KEEARN COc1c2c(cc([C@@H]3C(C(=O)c4cccs4)=C(O)C(=O)N3CCN3CCOCC3)c1OC)OCO2 ZINC000096335800 553752056 /nfs/dbraw/zinc/75/20/56/553752056.db2.gz LOMWIBGMLCPZFT-GOSISDBHSA-N 0 0 502.545 2.405 50 30 KEEARN COc1c2c(cc([C@H]3C(C(=O)c4cccs4)=C(O)C(=O)N3CCN3CCOCC3)c1OC)OCO2 ZINC000096335801 553752152 /nfs/dbraw/zinc/75/21/52/553752152.db2.gz LOMWIBGMLCPZFT-SFHVURJKSA-N 0 0 502.545 2.405 50 30 KEEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc2c1OCO2 ZINC000096335835 553752354 /nfs/dbraw/zinc/75/23/54/553752354.db2.gz KNPCJZLGYJICKK-HSZRJFAPSA-N 0 0 524.526 2.106 50 30 KEEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)cc2c1OCO2 ZINC000096335836 553752370 /nfs/dbraw/zinc/75/23/70/553752370.db2.gz KNPCJZLGYJICKK-QHCPKHFHSA-N 0 0 524.526 2.106 50 30 KEEARN CC(C)(C)OC(=O)C(C(=O)OC(C)(C)C)c1nc(N)nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])n1 ZINC000097940238 553764080 /nfs/dbraw/zinc/76/40/80/553764080.db2.gz CPWXRPCKUDCTHV-UHFFFAOYSA-N 0 0 569.612 2.376 50 30 KEEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(C)C3=O)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000097947104 553783644 /nfs/dbraw/zinc/78/36/44/553783644.db2.gz PKOGCGUOHFHVLU-UGUGFTGJSA-N 0 0 529.574 2.236 50 30 KEEARN COc1cc(C(=O)NCCC(=O)N[C@@H](Cc2ccccc2)C(=O)ONC(=N)c2cccs2)cc(OC)c1OC ZINC000097947520 553786805 /nfs/dbraw/zinc/78/68/05/553786805.db2.gz COXAFQDOAXLTIE-IBGZPJMESA-N 0 0 554.625 2.485 50 30 KEEARN COc1cc(C(=O)NCCC(=O)N[C@H](Cc2ccccc2)C(=O)ONC(=N)c2cccs2)cc(OC)c1OC ZINC000097947521 553786835 /nfs/dbraw/zinc/78/68/35/553786835.db2.gz COXAFQDOAXLTIE-LJQANCHMSA-N 0 0 554.625 2.485 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(OC)c1 ZINC000097954861 553826093 /nfs/dbraw/zinc/82/60/93/553826093.db2.gz YCFPRNUIQZONIR-HSZRJFAPSA-N 0 0 530.599 2.331 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc(OC)c1 ZINC000097954862 553825951 /nfs/dbraw/zinc/82/59/51/553825951.db2.gz YCFPRNUIQZONIR-QHCPKHFHSA-N 0 0 530.599 2.331 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 ZINC000097954926 553826725 /nfs/dbraw/zinc/82/67/25/553826725.db2.gz JGITXOJPUALVJL-HSZRJFAPSA-N 0 0 531.606 2.377 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1 ZINC000097954927 553826763 /nfs/dbraw/zinc/82/67/63/553826763.db2.gz JGITXOJPUALVJL-QHCPKHFHSA-N 0 0 531.606 2.377 50 30 KEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000097954931 553826701 /nfs/dbraw/zinc/82/67/01/553826701.db2.gz CLMRRFBYGCOITI-OAQYLSRUSA-N 0 0 534.587 2.187 50 30 KEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000097954932 553826774 /nfs/dbraw/zinc/82/67/74/553826774.db2.gz CLMRRFBYGCOITI-NRFANRHFSA-N 0 0 534.587 2.187 50 30 KEEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000097954981 553827095 /nfs/dbraw/zinc/82/70/95/553827095.db2.gz MMAQJZCDQGSBCP-XMMPIXPASA-N 0 0 542.610 2.497 50 30 KEEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000097954982 553827044 /nfs/dbraw/zinc/82/70/44/553827044.db2.gz MMAQJZCDQGSBCP-DEOSSOPVSA-N 0 0 542.610 2.497 50 30 KEEARN CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)=C(O)C(=O)N2C[C@@H]1CCCO1 ZINC000097956793 553841902 /nfs/dbraw/zinc/84/19/02/553841902.db2.gz RIYOJWFGZKXEAU-MYUZEXMDSA-N 0 0 539.610 2.215 50 30 KEEARN CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)=C(O)C(=O)N2C[C@@H]1CCCO1 ZINC000097956794 553841720 /nfs/dbraw/zinc/84/17/20/553841720.db2.gz RIYOJWFGZKXEAU-XRHLQHRESA-N 0 0 539.610 2.215 50 30 KEEARN CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)=C(O)C(=O)N2C[C@H]1CCCO1 ZINC000097956795 553841740 /nfs/dbraw/zinc/84/17/40/553841740.db2.gz RIYOJWFGZKXEAU-CLYVBNDRSA-N 0 0 539.610 2.215 50 30 KEEARN CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)=C(O)C(=O)N2C[C@H]1CCCO1 ZINC000097956796 553841972 /nfs/dbraw/zinc/84/19/72/553841972.db2.gz RIYOJWFGZKXEAU-DNOBIOAJSA-N 0 0 539.610 2.215 50 30 KEEARN Cn1c2nc(NN=C3C(=O)Nc4ccc(Br)cc43)n(C[C@H](O)COc3ccc(Br)cc3)c2c(=O)[nH]c1=O ZINC000097958609 553856152 /nfs/dbraw/zinc/85/61/52/553856152.db2.gz PJYAPBCMKRCFDJ-ZDUSSCGKSA-N 0 0 633.257 2.157 50 30 KEEARN Cn1c2nc(NN=C3C(=O)Nc4ccc(Br)cc43)n(C[C@@H](O)COc3ccc(Br)cc3)c2c(=O)[nH]c1=O ZINC000097958610 553856134 /nfs/dbraw/zinc/85/61/34/553856134.db2.gz PJYAPBCMKRCFDJ-CYBMUJFWSA-N 0 0 633.257 2.157 50 30 KEEARN CCOC(=O)N1CCc2c(sc(NC(=O)c3ccc(S(=O)(=O)N(CCC#N)CCC#N)cc3)c2C(N)=O)C1 ZINC000097963564 553891630 /nfs/dbraw/zinc/89/16/30/553891630.db2.gz UYVBMTALKQICKU-UHFFFAOYSA-N 0 0 558.642 2.432 50 30 KEEARN Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2C(C)C)cc1 ZINC000097965432 553904516 /nfs/dbraw/zinc/90/45/16/553904516.db2.gz AZKHRUKPQQWYGX-ZCCPQQFYSA-N 0 0 534.704 2.403 50 30 KEEARN Cc1ccc(S(=O)(=O)/N=C(/CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2C(C)C)cc1 ZINC000097965433 553904508 /nfs/dbraw/zinc/90/45/08/553904508.db2.gz AZKHRUKPQQWYGX-ULWNEYHBSA-N 0 0 534.704 2.403 50 30 KEEARN CCOC(=O)CN1c2ccc(Br)cc2/C(=N\NS(=O)(=O)c2ccc(OC)c(OC)c2)C1=O ZINC000097965708 553905883 /nfs/dbraw/zinc/90/58/83/553905883.db2.gz VZMMYSKOEFABLX-ZBJSNUHESA-N 0 0 526.365 2.059 50 30 KEEARN CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Br)cc2)cc1 ZINC000097966565 553909225 /nfs/dbraw/zinc/90/92/25/553909225.db2.gz FGBUZNNYXYTZEG-XIMCHAMWSA-N 0 0 556.421 2.138 50 30 KEEARN CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Br)cc2)cc1 ZINC000097966566 553909301 /nfs/dbraw/zinc/90/93/01/553909301.db2.gz FGBUZNNYXYTZEG-ROJKJRQJSA-N 0 0 556.421 2.138 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000097967331 553917320 /nfs/dbraw/zinc/91/73/20/553917320.db2.gz GIVNCUQEQCSOOX-JOCHJYFZSA-N 0 0 545.570 2.231 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000097967332 553917273 /nfs/dbraw/zinc/91/72/73/553917273.db2.gz GIVNCUQEQCSOOX-QFIPXVFZSA-N 0 0 545.570 2.231 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000097967426 553918573 /nfs/dbraw/zinc/91/85/73/553918573.db2.gz UGYMNJWESZWQGL-QHCPKHFHSA-N 0 0 531.606 2.377 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000097967427 553918612 /nfs/dbraw/zinc/91/86/12/553918612.db2.gz UGYMNJWESZWQGL-HSZRJFAPSA-N 0 0 531.606 2.377 50 30 KEEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccccc1)c1ccc(Br)cc1 ZINC000097967988 553926243 /nfs/dbraw/zinc/92/62/43/553926243.db2.gz WXBIQDQQIAOKRC-MAFAOTQISA-N 0 0 527.379 2.462 50 30 KEEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccccc1)c1ccc(Br)cc1 ZINC000097967989 553926068 /nfs/dbraw/zinc/92/60/68/553926068.db2.gz WXBIQDQQIAOKRC-HDFIIFABSA-N 0 0 527.379 2.462 50 30 KEEARN Cc1ccc2c(c1)C(=NNc1nc3c(c(=O)[nH]c(=O)n3C)n1C[C@H](O)COc1ccc3ccccc3c1)C(=O)N2 ZINC000097968788 553934631 /nfs/dbraw/zinc/93/46/31/553934631.db2.gz OMEZVLVOKGUKME-SFHVURJKSA-N 0 0 539.552 2.093 50 30 KEEARN Cc1ccc2c(c1)C(=NNc1nc3c(c(=O)[nH]c(=O)n3C)n1C[C@@H](O)COc1ccc3ccccc3c1)C(=O)N2 ZINC000097968789 553934603 /nfs/dbraw/zinc/93/46/03/553934603.db2.gz OMEZVLVOKGUKME-GOSISDBHSA-N 0 0 539.552 2.093 50 30 KEEARN CN1c2ccc(Br)cc2C(=NNc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)C1=O ZINC000097968812 553934609 /nfs/dbraw/zinc/93/46/09/553934609.db2.gz JFKUVUOAKVGANS-WPWMEQJKSA-N 0 0 522.363 2.221 50 30 KEEARN COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000097968988 553935551 /nfs/dbraw/zinc/93/55/51/553935551.db2.gz AQLHWRUMHDFXDG-DEOSSOPVSA-N 0 0 543.642 2.246 50 30 KEEARN COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000097968989 553935484 /nfs/dbraw/zinc/93/54/84/553935484.db2.gz AQLHWRUMHDFXDG-XMMPIXPASA-N 0 0 543.642 2.246 50 30 KEEARN COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000097969107 553936619 /nfs/dbraw/zinc/93/66/19/553936619.db2.gz IICKFVPBFHQRBR-VWLOTQADSA-N 0 0 573.668 2.255 50 30 KEEARN COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000097969108 553936522 /nfs/dbraw/zinc/93/65/22/553936522.db2.gz IICKFVPBFHQRBR-RUZDIDTESA-N 0 0 573.668 2.255 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C ZINC000097971015 553960637 /nfs/dbraw/zinc/96/06/37/553960637.db2.gz LGRQVXRCCIAMHX-QHCPKHFHSA-N 0 0 557.600 2.354 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C ZINC000097971016 553960553 /nfs/dbraw/zinc/96/05/53/553960553.db2.gz LGRQVXRCCIAMHX-HSZRJFAPSA-N 0 0 557.600 2.354 50 30 KEEARN CCOc1ccc(Br)cc1/C=c1/s/c(=C(/C#N)C(=O)N2CCOCC2)n(-c2ccccc2)c1=O ZINC000097971143 553961094 /nfs/dbraw/zinc/96/10/94/553961094.db2.gz VWNUGLZRERJQNF-HMTDIPEDSA-N 0 0 540.439 2.422 50 30 KEEARN COc1cc(/C=C/C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1OCC#N ZINC000097979018 553975832 /nfs/dbraw/zinc/97/58/32/553975832.db2.gz FYGQSGBOGLZNNJ-YCRREMRBSA-N 0 0 533.990 2.340 50 30 KEEARN O=C(COC(=O)CNC(=O)c1ccccc1I)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000097979113 553976424 /nfs/dbraw/zinc/97/64/24/553976424.db2.gz BQCXLTMJJTZLAD-UHFFFAOYSA-N 0 0 612.446 2.454 50 30 KEEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)c2ccc(NC3=NS(=O)(=O)c4ccccc43)cc2)CC1 ZINC000097982574 554003689 /nfs/dbraw/zinc/00/36/89/554003689.db2.gz OQZUFFIAHWNMSU-UHFFFAOYSA-N 0 0 535.607 2.266 50 30 KEEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1c1cc(S(=O)(=O)N2CCOCC2)ccc1OCC(F)(F)F ZINC000097982664 554004253 /nfs/dbraw/zinc/00/42/53/554004253.db2.gz HPULWRPAJNAVNM-UHFFFAOYSA-N 0 0 537.520 2.242 50 30 KEEARN C=CCn1c(=O)c2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n(CC(=O)N2CCN(c3ccccc3)CC2)c1=O ZINC000097999305 554042009 /nfs/dbraw/zinc/04/20/09/554042009.db2.gz PYMJZGWQXJKYGU-UHFFFAOYSA-N 0 0 581.629 2.357 50 30 KEEARN C=CCOc1c(I)cc(C=C2C(=O)NC(=S)NC2=O)cc1I ZINC000098002612 554053708 /nfs/dbraw/zinc/05/37/08/554053708.db2.gz VFDAADSYMNXXFG-UHFFFAOYSA-N 0 0 540.120 2.375 50 30 KEEARN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000098046793 554143885 /nfs/dbraw/zinc/14/38/85/554143885.db2.gz PNZQDQAZEJHKAX-PMERELPUSA-N 0 0 596.706 2.148 50 30 KEEARN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000098046794 554143876 /nfs/dbraw/zinc/14/38/76/554143876.db2.gz PNZQDQAZEJHKAX-SSEXGKCCSA-N 0 0 596.706 2.148 50 30 KEEARN CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046805 554143738 /nfs/dbraw/zinc/14/37/38/554143738.db2.gz APVLUTXQEFAWKP-PMERELPUSA-N 0 0 596.706 2.148 50 30 KEEARN CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1cccc(S(=O)(=O)N(C)C)c1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046806 554143782 /nfs/dbraw/zinc/14/37/82/554143782.db2.gz APVLUTXQEFAWKP-SSEXGKCCSA-N 0 0 596.706 2.148 50 30 KEEARN CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000098046823 554144009 /nfs/dbraw/zinc/14/40/09/554144009.db2.gz XINIMCLFVDDBCE-LJAQVGFWSA-N 0 0 533.581 2.279 50 30 KEEARN CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000098046824 554144068 /nfs/dbraw/zinc/14/40/68/554144068.db2.gz XINIMCLFVDDBCE-GDLZYMKVSA-N 0 0 533.581 2.279 50 30 KEEARN CCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046825 554144216 /nfs/dbraw/zinc/14/42/16/554144216.db2.gz XEIBRNGFNOGWTL-LJAQVGFWSA-N 0 0 533.581 2.279 50 30 KEEARN CCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046826 554144169 /nfs/dbraw/zinc/14/41/69/554144169.db2.gz XEIBRNGFNOGWTL-GDLZYMKVSA-N 0 0 533.581 2.279 50 30 KEEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046833 554144101 /nfs/dbraw/zinc/14/41/01/554144101.db2.gz WPOSWTFRANGWCO-LJAQVGFWSA-N 0 0 531.565 2.055 50 30 KEEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046834 554144235 /nfs/dbraw/zinc/14/42/35/554144235.db2.gz WPOSWTFRANGWCO-GDLZYMKVSA-N 0 0 531.565 2.055 50 30 KEEARN C=CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000098046835 554144147 /nfs/dbraw/zinc/14/41/47/554144147.db2.gz YVTCOIZDQOUTIN-PMERELPUSA-N 0 0 545.592 2.445 50 30 KEEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc3c(c1)OCCO3)=C(O)C(=O)N2CCCN1CCOCC1 ZINC000098046836 554144125 /nfs/dbraw/zinc/14/41/25/554144125.db2.gz YVTCOIZDQOUTIN-SSEXGKCCSA-N 0 0 545.592 2.445 50 30 KEEARN CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046866 554144381 /nfs/dbraw/zinc/14/43/81/554144381.db2.gz GVJKAISSZHZLLZ-PMERELPUSA-N 0 0 596.706 2.148 50 30 KEEARN CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccc(S(=O)(=O)N(C)C)cc1)=C(O)C(=O)N2CCN1CCOCC1 ZINC000098046867 554144420 /nfs/dbraw/zinc/14/44/20/554144420.db2.gz GVJKAISSZHZLLZ-SSEXGKCCSA-N 0 0 596.706 2.148 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098047026 554145772 /nfs/dbraw/zinc/14/57/72/554145772.db2.gz UGQLHUIISQZFDQ-XMMPIXPASA-N 0 0 620.522 2.381 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(Br)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098047027 554145752 /nfs/dbraw/zinc/14/57/52/554145752.db2.gz UGQLHUIISQZFDQ-DEOSSOPVSA-N 0 0 620.522 2.381 50 30 KEEARN COc1cccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000098047028 554146161 /nfs/dbraw/zinc/14/61/61/554146161.db2.gz DPJSCWIXTMRNQT-AREMUKBSSA-N 0 0 585.679 2.017 50 30 KEEARN COc1cccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000098047029 554146201 /nfs/dbraw/zinc/14/62/01/554146201.db2.gz DPJSCWIXTMRNQT-SANMLTNESA-N 0 0 585.679 2.017 50 30 KEEARN COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000098047030 554146074 /nfs/dbraw/zinc/14/60/74/554146074.db2.gz FMPSNSUVJYPPFY-HHHXNRCGSA-N 0 0 615.705 2.025 50 30 KEEARN COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000098047031 554146155 /nfs/dbraw/zinc/14/61/55/554146155.db2.gz FMPSNSUVJYPPFY-MHZLTWQESA-N 0 0 615.705 2.025 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCCO)[C@@H]1c1cccc(Br)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098047311 554149251 /nfs/dbraw/zinc/14/92/51/554149251.db2.gz XDCNROJKYNWHME-OAQYLSRUSA-N 0 0 565.442 2.431 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCCO)[C@H]1c1cccc(Br)c1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098047312 554149159 /nfs/dbraw/zinc/14/91/59/554149159.db2.gz XDCNROJKYNWHME-NRFANRHFSA-N 0 0 565.442 2.431 50 30 KEEARN CCOc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000098047945 554158124 /nfs/dbraw/zinc/15/81/24/554158124.db2.gz IWHZPCZOONVCJY-AREMUKBSSA-N 0 0 585.679 2.017 50 30 KEEARN CCOc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000098047946 554158110 /nfs/dbraw/zinc/15/81/10/554158110.db2.gz IWHZPCZOONVCJY-SANMLTNESA-N 0 0 585.679 2.017 50 30 KEEARN CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)c1 ZINC000098047961 554158006 /nfs/dbraw/zinc/15/80/06/554158006.db2.gz YIYZJXRDFXKMFF-HSZRJFAPSA-N 0 0 531.606 2.377 50 30 KEEARN CN(C)S(=O)(=O)c1cccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)c1 ZINC000098047962 554158045 /nfs/dbraw/zinc/15/80/45/554158045.db2.gz YIYZJXRDFXKMFF-QHCPKHFHSA-N 0 0 531.606 2.377 50 30 KEEARN CCOc1ccc([C@@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000098047965 554158072 /nfs/dbraw/zinc/15/80/72/554158072.db2.gz SADZLRPBGRCWTN-HHHXNRCGSA-N 0 0 599.706 2.407 50 30 KEEARN CCOc1ccc([C@H]2C(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000098047966 554158146 /nfs/dbraw/zinc/15/81/46/554158146.db2.gz SADZLRPBGRCWTN-MHZLTWQESA-N 0 0 599.706 2.407 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098050311 554173636 /nfs/dbraw/zinc/17/36/36/554173636.db2.gz YVOXWUMUGDWTOP-RUZDIDTESA-N 0 0 573.643 2.147 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098050312 554173630 /nfs/dbraw/zinc/17/36/30/554173630.db2.gz YVOXWUMUGDWTOP-VWLOTQADSA-N 0 0 573.643 2.147 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098050313 554173602 /nfs/dbraw/zinc/17/36/02/554173602.db2.gz NHWKTYFPFFQFQA-RUZDIDTESA-N 0 0 573.643 2.147 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098050314 554173695 /nfs/dbraw/zinc/17/36/95/554173695.db2.gz NHWKTYFPFFQFQA-VWLOTQADSA-N 0 0 573.643 2.147 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098050315 554173667 /nfs/dbraw/zinc/17/36/67/554173667.db2.gz DSMMIKONIHKICZ-RUZDIDTESA-N 0 0 555.653 2.008 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000098050316 554173616 /nfs/dbraw/zinc/17/36/16/554173616.db2.gz DSMMIKONIHKICZ-VWLOTQADSA-N 0 0 555.653 2.008 50 30 KEEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000098050334 554173901 /nfs/dbraw/zinc/17/39/01/554173901.db2.gz WPVLXFQGTJSJCP-HHHXNRCGSA-N 0 0 599.706 2.407 50 30 KEEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000098050335 554174015 /nfs/dbraw/zinc/17/40/15/554174015.db2.gz WPVLXFQGTJSJCP-MHZLTWQESA-N 0 0 599.706 2.407 50 30 KEEARN CO[C@@H]1C[C@H](C)C=C2C(=O)C(=CC(=O)C2OC)NC(=O)C(C)=CC=C[C@H](OC)[C@H](OC(N)=O)/C(C)=C\[C@@H](C)[C@H]1O ZINC000100006658 554178590 /nfs/dbraw/zinc/17/85/90/554178590.db2.gz QTQAWLPCGQOSGP-POCGBFRBSA-N 0 0 560.644 2.408 50 30 in-vitro KEEARN Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000100008682 554180031 /nfs/dbraw/zinc/18/00/31/554180031.db2.gz ZIZXHPCBPDNLDD-UHFFFAOYSA-N 0 0 590.713 2.497 50 30 KEEARN CNc1nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])nc(C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[N+](=O)[O-])n1 ZINC000100031588 554186148 /nfs/dbraw/zinc/18/61/48/554186148.db2.gz SYCNIUHDZGIHLN-UHFFFAOYSA-N 0 0 628.636 2.224 50 30 KEEARN CO[C@@H]1C[C@H](C)C=C2C(=O)C(=CC(=O)C2OC)NC(=O)C(C)=CC=C[C@H](OC)[C@H](OC(N)=O)/C(C)=C\[C@@H](C)[C@@H]1O ZINC000100052060 554194842 /nfs/dbraw/zinc/19/48/42/554194842.db2.gz QTQAWLPCGQOSGP-ULSSOFJMSA-N 0 0 560.644 2.408 50 30 KEEARN CO[C@H]1C=CC=C(C)C(=O)NC2=CC(=O)C(OC)C(=C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O ZINC000100064834 554199446 /nfs/dbraw/zinc/19/94/46/554199446.db2.gz QTQAWLPCGQOSGP-KSRBKZBZSA-N 0 0 560.644 2.408 50 30 investigational KEEARN CC(=O)NCSC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O ZINC000100234038 554257856 /nfs/dbraw/zinc/25/78/56/554257856.db2.gz LKULFXHPZSDOLA-NRFANRHFSA-N 0 0 511.556 2.328 50 30 KEEARN CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Br)cc2)cc1 ZINC000100254171 554263741 /nfs/dbraw/zinc/26/37/41/554263741.db2.gz FGBUZNNYXYTZEG-FMOWSKJYSA-N 0 0 556.421 2.138 50 30 KEEARN CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Br)cc2)cc1 ZINC000100254177 554263762 /nfs/dbraw/zinc/26/37/62/554263762.db2.gz FGBUZNNYXYTZEG-KZSFWESRSA-N 0 0 556.421 2.138 50 30 KEEARN COc1c2c(cc([C@@H]3C(C(=O)c4ccc5c(c4)OCO5)=C(O)C(=O)N3CCN3CCOCC3)c1OC)OCO2 ZINC000100254568 554263711 /nfs/dbraw/zinc/26/37/11/554263711.db2.gz WEQZPOQQNLARBT-OAQYLSRUSA-N 0 0 540.525 2.072 50 30 KEEARN COc1c2c(cc([C@H]3C(C(=O)c4ccc5c(c4)OCO5)=C(O)C(=O)N3CCN3CCOCC3)c1OC)OCO2 ZINC000100254571 554263749 /nfs/dbraw/zinc/26/37/49/554263749.db2.gz WEQZPOQQNLARBT-NRFANRHFSA-N 0 0 540.525 2.072 50 30 KEEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c2c1OCO2 ZINC000100254992 554263752 /nfs/dbraw/zinc/26/37/52/554263752.db2.gz ZVARSYGLQRHYQR-OAQYLSRUSA-N 0 0 540.525 2.072 50 30 KEEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCO4)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c2c1OCO2 ZINC000100254995 554263759 /nfs/dbraw/zinc/26/37/59/554263759.db2.gz ZVARSYGLQRHYQR-NRFANRHFSA-N 0 0 540.525 2.072 50 30 KEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc3c(c(OC)c2OC)OCO3)cc1OC ZINC000100255209 554263729 /nfs/dbraw/zinc/26/37/29/554263729.db2.gz CQQIPTZAYBKSMG-JOCHJYFZSA-N 0 0 556.568 2.360 50 30 KEEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc3c(c(OC)c2OC)OCO3)cc1OC ZINC000100255215 554263794 /nfs/dbraw/zinc/26/37/94/554263794.db2.gz CQQIPTZAYBKSMG-QFIPXVFZSA-N 0 0 556.568 2.360 50 30 KEEARN COc1cc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c2c1OCO2 ZINC000100255220 554263756 /nfs/dbraw/zinc/26/37/56/554263756.db2.gz HRTLVRGDTSLKTK-JOCHJYFZSA-N 0 0 556.568 2.360 50 30 KEEARN COc1cc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c2c1OCO2 ZINC000100255225 554263753 /nfs/dbraw/zinc/26/37/53/554263753.db2.gz HRTLVRGDTSLKTK-QFIPXVFZSA-N 0 0 556.568 2.360 50 30 KEEARN COc1c2c(cc([C@@H]3C(C(=O)c4ccc5c(c4)OCCO5)=C(O)C(=O)N3CCN3CCOCC3)c1OC)OCO2 ZINC000100255741 554264073 /nfs/dbraw/zinc/26/40/73/554264073.db2.gz CDUSXLUTMZBOKK-JOCHJYFZSA-N 0 0 554.552 2.114 50 30 KEEARN COc1c2c(cc([C@H]3C(C(=O)c4ccc5c(c4)OCCO5)=C(O)C(=O)N3CCN3CCOCC3)c1OC)OCO2 ZINC000100255743 554264123 /nfs/dbraw/zinc/26/41/23/554264123.db2.gz CDUSXLUTMZBOKK-QFIPXVFZSA-N 0 0 554.552 2.114 50 30 KEEARN COc1cc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c2c1OCO2 ZINC000100255775 554264355 /nfs/dbraw/zinc/26/43/55/554264355.db2.gz SSVVVZWYOZVHDI-JOCHJYFZSA-N 0 0 554.552 2.114 50 30 KEEARN COc1cc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCN2CCOCC2)c(OC)c2c1OCO2 ZINC000100255780 554264366 /nfs/dbraw/zinc/26/43/66/554264366.db2.gz SSVVVZWYOZVHDI-QFIPXVFZSA-N 0 0 554.552 2.114 50 30 KEEARN Cc1ccccc1OC[C@H](O)Cn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000100267511 554267701 /nfs/dbraw/zinc/26/77/01/554267701.db2.gz JRWRECWZEKPCDD-RWLVMAKWSA-N 0 0 543.378 2.086 50 30 KEEARN Cc1ccccc1OC[C@H](O)Cn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000100267513 554267659 /nfs/dbraw/zinc/26/76/59/554267659.db2.gz JRWRECWZEKPCDD-DTKBVBGUSA-N 0 0 543.378 2.086 50 30 KEEARN Cc1ccccc1OC[C@@H](O)Cn1c(N=NCc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000100267519 554267639 /nfs/dbraw/zinc/26/76/39/554267639.db2.gz JRWRECWZEKPCDD-HWYIRHLISA-N 0 0 543.378 2.086 50 30 KEEARN Cc1ccccc1OC[C@H](O)Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000100267540 554267647 /nfs/dbraw/zinc/26/76/47/554267647.db2.gz XOUSWENFKQMJFA-FMOWSKJYSA-N 0 0 541.406 2.391 50 30 KEEARN Cc1ccccc1OC[C@H](O)Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000100267545 554267677 /nfs/dbraw/zinc/26/76/77/554267677.db2.gz XOUSWENFKQMJFA-ROJKJRQJSA-N 0 0 541.406 2.391 50 30 KEEARN Cc1ccccc1OC[C@@H](O)Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000100267549 554267684 /nfs/dbraw/zinc/26/76/84/554267684.db2.gz XOUSWENFKQMJFA-KZSFWESRSA-N 0 0 541.406 2.391 50 30 KEEARN Cc1ccccc1OC[C@@H](O)Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000100267551 554267663 /nfs/dbraw/zinc/26/76/63/554267663.db2.gz XOUSWENFKQMJFA-XIMCHAMWSA-N 0 0 541.406 2.391 50 30 KEEARN Cc1ccccc1OC[C@H](O)Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100267555 554267649 /nfs/dbraw/zinc/26/76/49/554267649.db2.gz QNPIQDJBHUMXDV-LDJYGULRSA-N 0 0 527.379 2.380 50 30 KEEARN Cc1ccccc1OC[C@H](O)Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100267556 554267627 /nfs/dbraw/zinc/26/76/27/554267627.db2.gz QNPIQDJBHUMXDV-LHSRNITLSA-N 0 0 527.379 2.380 50 30 KEEARN Cc1ccccc1OC[C@@H](O)Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100267560 554267670 /nfs/dbraw/zinc/26/76/70/554267670.db2.gz QNPIQDJBHUMXDV-ZQTIHHSBSA-N 0 0 527.379 2.380 50 30 KEEARN Cc1ccccc1OC[C@@H](O)Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000100267565 554267687 /nfs/dbraw/zinc/26/76/87/554267687.db2.gz QNPIQDJBHUMXDV-XMQIJXBMSA-N 0 0 527.379 2.380 50 30 KEEARN COc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000100310297 554300313 /nfs/dbraw/zinc/30/03/13/554300313.db2.gz NGMSADWUBFHKRZ-NJZRLIGZSA-N 0 0 632.730 2.177 50 30 KEEARN COc1cc(Br)c(Br)c(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1O ZINC000100311842 554301211 /nfs/dbraw/zinc/30/12/11/554301211.db2.gz FUOQCQYTBNQIPY-SSDVNMTOSA-N 0 0 573.246 2.230 50 30 KEEARN COc1ccc(OC[C@@H](O)Cn2c(N=NCc3cccc(Br)c3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000100364957 554350976 /nfs/dbraw/zinc/35/09/76/554350976.db2.gz XCKPLGLGYBFTQF-HDDDNDSPSA-N 0 0 543.378 2.080 50 30 KEEARN COc1ccc(OC[C@H](O)Cn2c(N=NCc3cccc(Br)c3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000100364965 554350959 /nfs/dbraw/zinc/35/09/59/554350959.db2.gz XCKPLGLGYBFTQF-FVWOBLMASA-N 0 0 543.378 2.080 50 30 KEEARN O=S(=O)(O[C@@H]1CS(=O)(=O)C[C@H]1OS(=O)(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000100444587 554393996 /nfs/dbraw/zinc/39/39/96/554393996.db2.gz SNQKNAPURZYRNP-HZPDHXFCSA-N 0 0 501.387 2.270 50 30 KEEARN C=CCN1C(=O)/C(=N\NC(=S)Nc2ccccc2F)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000100472931 554399753 /nfs/dbraw/zinc/39/97/53/554399753.db2.gz REWYLEITUFMHNR-QQTULTPQSA-N 0 0 503.581 2.070 50 30 KEEARN Cc1ccc(S(=O)(=O)N(CCS(=O)(=O)OCC(F)(F)C(F)F)CCS(=O)(=O)OCC(F)(F)C(F)F)cc1 ZINC000100484833 554402393 /nfs/dbraw/zinc/40/23/93/554402393.db2.gz ALQIXPSYDYICPK-UHFFFAOYSA-N 0 0 615.539 2.479 50 30 KEEARN CC1(C)CC(=O)C(=CNCCN2CCN([C@@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)CC2)C(=O)C1 ZINC000100541804 554413151 /nfs/dbraw/zinc/41/31/51/554413151.db2.gz PJVKFIKZMCTUHO-HXUWFJFHSA-N 0 0 531.451 2.130 50 30 KEEARN CC1(C)CC(=O)C(=CNCCN2CCN([C@H]3CC(=O)N(c4ccc(Br)cc4)C3=O)CC2)C(=O)C1 ZINC000100541807 554413140 /nfs/dbraw/zinc/41/31/40/554413140.db2.gz PJVKFIKZMCTUHO-FQEVSTJZSA-N 0 0 531.451 2.130 50 30 KEEARN CCCOc1ccc(N2C(=O)C[C@H](N3CCN(CCNC=C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1 ZINC000100541817 554413147 /nfs/dbraw/zinc/41/31/47/554413147.db2.gz ORTQVYINJMNOPU-QHCPKHFHSA-N 0 0 510.635 2.157 50 30 KEEARN CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(CCNC=C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1 ZINC000100541819 554413160 /nfs/dbraw/zinc/41/31/60/554413160.db2.gz ORTQVYINJMNOPU-HSZRJFAPSA-N 0 0 510.635 2.157 50 30 KEEARN CC1(C)CC(=O)C(=CNCCN2CCN([C@@H]3CC(=O)N(c4cccc(Br)c4)C3=O)CC2)C(=O)C1 ZINC000100632797 554435474 /nfs/dbraw/zinc/43/54/74/554435474.db2.gz JUIKUACXXZUAPC-HXUWFJFHSA-N 0 0 531.451 2.130 50 30 KEEARN CC1(C)CC(=O)C(=CNCCN2CCN([C@H]3CC(=O)N(c4cccc(Br)c4)C3=O)CC2)C(=O)C1 ZINC000100632802 554435436 /nfs/dbraw/zinc/43/54/36/554435436.db2.gz JUIKUACXXZUAPC-FQEVSTJZSA-N 0 0 531.451 2.130 50 30 KEEARN C/C(=N/N=C1\NC(=O)C[C@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)S1)c1ccc(Br)s1 ZINC000100640175 554435751 /nfs/dbraw/zinc/43/57/51/554435751.db2.gz YYMFOLJWDSWICH-BHVZIVLHSA-N 0 0 558.505 2.219 50 30 KEEARN C/C(=N/N=C1\NC(=O)C[C@@H](C(=O)NCCc2ccc(S(N)(=O)=O)cc2)S1)c1ccc(Br)s1 ZINC000100640178 554435815 /nfs/dbraw/zinc/43/58/15/554435815.db2.gz YYMFOLJWDSWICH-PGRIZOJTSA-N 0 0 558.505 2.219 50 30 KEEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Br)cc2)cc1 ZINC000100680406 554446864 /nfs/dbraw/zinc/44/68/64/554446864.db2.gz QTCDTTVKLTWWCB-HDDDNDSPSA-N 0 0 543.378 2.080 50 30 KEEARN COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Br)cc2)cc1 ZINC000100680409 554446705 /nfs/dbraw/zinc/44/67/05/554446705.db2.gz QTCDTTVKLTWWCB-FVWOBLMASA-N 0 0 543.378 2.080 50 30 KEEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Br)cc1)c1ccccc1 ZINC000100681210 554447531 /nfs/dbraw/zinc/44/75/31/554447531.db2.gz KDKHLBQZEXOAFM-MAFAOTQISA-N 0 0 527.379 2.462 50 30 KEEARN CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Br)cc1)c1ccccc1 ZINC000100681215 554447546 /nfs/dbraw/zinc/44/75/46/554447546.db2.gz KDKHLBQZEXOAFM-HDFIIFABSA-N 0 0 527.379 2.462 50 30 KEEARN O=C1c2cccc3c(S(=O)(=O)N4CCOCC4)ccc(c23)C(=O)N1OS(=O)(=O)c1ccc(Cl)cc1 ZINC000100700408 554451414 /nfs/dbraw/zinc/45/14/14/554451414.db2.gz GXWLPNWHKTUROI-UHFFFAOYSA-N 0 0 536.971 2.431 50 30 KEEARN COC(=O)[C@H]1C(=O)C(=CNCCCCCC[NH+]=CC2=C([O-])[C@@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C ZINC000100741153 554462863 /nfs/dbraw/zinc/46/28/63/554462863.db2.gz RLQGKUISCABMBZ-GKQVGWSZSA-N 0 0 532.634 2.208 50 30 biogenic KEEARN COC(=O)[C@H]1C(=O)C(=CNCCCCCC[NH+]=CC2=C([O-])[C@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C ZINC000100741154 554463163 /nfs/dbraw/zinc/46/31/63/554463163.db2.gz RLQGKUISCABMBZ-JNQSZTNGSA-N 0 0 532.634 2.208 50 30 biogenic KEEARN COC(=O)[C@@H]1C(=O)C(=CNCCCCCC[NH+]=CC2=C([O-])[C@@H](C(=O)OC)C(C)(C)CC2=O)C(=O)CC1(C)C ZINC000100741155 554463150 /nfs/dbraw/zinc/46/31/50/554463150.db2.gz RLQGKUISCABMBZ-IMWRMMLDSA-N 0 0 532.634 2.208 50 30 biogenic KEEARN Cn1c2nc(NN=C3C(=O)Nc4ccc(Br)cc43)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000100747725 554465531 /nfs/dbraw/zinc/46/55/31/554465531.db2.gz NZSSHKATVUVEIM-UHFFFAOYSA-N 0 0 526.326 2.152 50 30 KEEARN C=CCOC(=O)C1=C(C)N=c2s/c(=C3\c4ccccc4N(C)C3=O)c(=O)n2[C@@H]1c1ccc(OC(C)=O)cc1 ZINC000100772620 554471607 /nfs/dbraw/zinc/47/16/07/554471607.db2.gz PKOGCGUOHFHVLU-ZHHPLPSFSA-N 0 0 529.574 2.236 50 30 KEEARN Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@@H]2C(C)C)cc1 ZINC000100834875 554483423 /nfs/dbraw/zinc/48/34/23/554483423.db2.gz AZKHRUKPQQWYGX-NPJIAGGLSA-N 0 0 534.704 2.403 50 30 KEEARN Cc1ccc(S(=O)(=O)/N=C(\CN2CCOCC2)N2CCN(S(=O)(=O)c3ccccc3)[C@H]2C(C)C)cc1 ZINC000100834880 554483517 /nfs/dbraw/zinc/48/35/17/554483517.db2.gz AZKHRUKPQQWYGX-IUKMQXEJSA-N 0 0 534.704 2.403 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100837202 554484032 /nfs/dbraw/zinc/48/40/32/554484032.db2.gz YGUMOQFSRDFDAG-HSZRJFAPSA-N 0 0 561.682 2.070 50 30 KEEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100837204 554484008 /nfs/dbraw/zinc/48/40/08/554484008.db2.gz YGUMOQFSRDFDAG-QHCPKHFHSA-N 0 0 561.682 2.070 50 30 KEEARN N#CCCOC[C@H](OCCC#N)[C@@H](OCCC#N)[C@@H](OCCC#N)[C@H](COCCC#N)OCCC#N ZINC000100853925 554493123 /nfs/dbraw/zinc/49/31/23/554493123.db2.gz SIPCQLNTTKBLSF-NEWJYFPISA-N 0 0 500.556 2.042 50 30 KEEARN COCCn1c2ccc(S(C)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1 ZINC000100872792 554501752 /nfs/dbraw/zinc/50/17/52/554501752.db2.gz MXWCUNIASRGIPF-PNHLSOANSA-N 0 0 575.694 2.312 50 30 KEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1 ZINC000100874597 554503172 /nfs/dbraw/zinc/50/31/72/554503172.db2.gz SVOAPZPGUQYYJD-LNVKXUELSA-N 0 0 508.647 2.308 50 30 KEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000100874638 554503233 /nfs/dbraw/zinc/50/32/33/554503233.db2.gz XMPQYQPZHGAHCE-GYHWCHFESA-N 0 0 520.658 2.452 50 30 KEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000100874643 554503125 /nfs/dbraw/zinc/50/31/25/554503125.db2.gz WMEAMEHAUYMKNS-LNVKXUELSA-N 0 0 506.631 2.062 50 30 KEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1 ZINC000100874677 554503117 /nfs/dbraw/zinc/50/31/17/554503117.db2.gz SKQDXRQGAMEKAO-VYIQYICTSA-N 0 0 558.667 2.095 50 30 KEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000100874686 554503229 /nfs/dbraw/zinc/50/32/29/554503229.db2.gz WPNJTFRGDURBPI-SGVWPLLPSA-N 0 0 550.684 2.075 50 30 KEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1 ZINC000100874688 554503201 /nfs/dbraw/zinc/50/32/01/554503201.db2.gz WPNJTFRGDURBPI-PHLKBOCDSA-N 0 0 550.684 2.075 50 30 KEEARN C=CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1 ZINC000100874694 554503133 /nfs/dbraw/zinc/50/31/33/554503133.db2.gz WPNJTFRGDURBPI-GRITWOACSA-N 0 0 550.684 2.075 50 30 KEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000100875616 554503352 /nfs/dbraw/zinc/50/33/52/554503352.db2.gz ZBLXVVYAWLRKRF-BZZOAKBMSA-N 0 0 532.669 2.289 50 30 KEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000100875650 554503790 /nfs/dbraw/zinc/50/37/90/554503790.db2.gz QCDZNIUVQDAWHD-PBPKIEIKSA-N 0 0 546.696 2.391 50 30 KEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000100875654 554503869 /nfs/dbraw/zinc/50/38/69/554503869.db2.gz QCDZNIUVQDAWHD-JSOFMQCWSA-N 0 0 546.696 2.391 50 30 KEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000100875656 554503757 /nfs/dbraw/zinc/50/37/57/554503757.db2.gz QCDZNIUVQDAWHD-OONGNWCQSA-N 0 0 546.696 2.391 50 30 KEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CC=C)CC=C)cc1 ZINC000100875674 554503848 /nfs/dbraw/zinc/50/38/48/554503848.db2.gz HDIIMQYYFFEKIF-BZZOAKBMSA-N 0 0 530.653 2.087 50 30 KEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCC(C)CC2)cc1 ZINC000100875696 554503825 /nfs/dbraw/zinc/50/38/25/554503825.db2.gz BWYNSJPOPFQNGH-BZZOAKBMSA-N 0 0 532.669 2.145 50 30 KEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCC[C@@H](C)C2)cc1 ZINC000100875701 554503841 /nfs/dbraw/zinc/50/38/41/554503841.db2.gz VBNYAPKXNBYYNX-IEQXMEILSA-N 0 0 532.669 2.145 50 30 KEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCC[C@H](C)C2)cc1 ZINC000100875703 554503721 /nfs/dbraw/zinc/50/37/21/554503721.db2.gz VBNYAPKXNBYYNX-LDWQWDCMSA-N 0 0 532.669 2.145 50 30 KEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCC[C@H]2C)cc1 ZINC000100875706 554503744 /nfs/dbraw/zinc/50/37/44/554503744.db2.gz XHNMIXMQKBJVSC-IEQXMEILSA-N 0 0 532.669 2.288 50 30 KEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCCC[C@@H]2C)cc1 ZINC000100875708 554503736 /nfs/dbraw/zinc/50/37/36/554503736.db2.gz XHNMIXMQKBJVSC-LDWQWDCMSA-N 0 0 532.669 2.288 50 30 KEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(C)CCCC)cc1 ZINC000100875765 554503749 /nfs/dbraw/zinc/50/37/49/554503749.db2.gz HKHIYAUFYVDQTA-GYHWCHFESA-N 0 0 520.658 2.145 50 30 KEEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000100875934 554503768 /nfs/dbraw/zinc/50/37/68/554503768.db2.gz HAWXQHRKQYOVQU-RFBIWTDZSA-N 0 0 552.659 2.476 50 30 KEEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)/N=c2\sc3cc(S(N)(=O)=O)ccc3n2CC(=O)OCC)cc1 ZINC000100877577 554505584 /nfs/dbraw/zinc/50/55/84/554505584.db2.gz LZDMTESQRMQHDO-LCUIJRPUSA-N 0 0 578.694 2.017 50 30 KEEARN CCOC(=O)N1CCN(c2c(/C=C3\SC(=S)N(C[C@@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 ZINC000100902225 554515095 /nfs/dbraw/zinc/51/50/95/554515095.db2.gz IBFFNDIIZAPXDY-JJBLJPBOSA-N 0 0 531.660 2.224 50 30 KEEARN CCOC(=O)N1CCN(c2c(/C=C3\SC(=S)N(C[C@H]4CCCO4)C3=O)c(C)c(C#N)c(=O)n2C)CC1 ZINC000100902228 554515007 /nfs/dbraw/zinc/51/50/07/554515007.db2.gz IBFFNDIIZAPXDY-BKAYVGFPSA-N 0 0 531.660 2.224 50 30 KEEARN C#CCn1c2c(cccc2OC)s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CCOC)CCOC)cc1 ZINC000100910462 554517297 /nfs/dbraw/zinc/51/72/97/554517297.db2.gz OYOCKLHNZQSYHK-IZHYLOQSSA-N 0 0 517.629 2.369 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Br)c2)cc1 ZINC000101100219 554587153 /nfs/dbraw/zinc/58/71/53/554587153.db2.gz CIDRLYIACYWTFP-MOBKVPTQSA-N 0 0 578.485 2.453 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Br)c2)cc1 ZINC000101100220 554587141 /nfs/dbraw/zinc/58/71/41/554587141.db2.gz CIDRLYIACYWTFP-HOGKFDNTSA-N 0 0 578.485 2.453 50 30 KEEARN CS(=O)(=O)O[C@@H]1[C@@H]2CC[C@]3(Br)[C@H](OS(C)(=O)=O)[C@H]4CC[C@@]1(Br)[C@H]4[C@H]23 ZINC000101142247 554654102 /nfs/dbraw/zinc/65/41/02/554654102.db2.gz SBFNJEFDJHHPGJ-FFOXSIOBSA-N 0 0 508.250 2.023 50 30 KEEARN CCOc1ccc(Br)cc1/C=c1/s/c(=C(\C#N)C(=O)N2CCOCC2)n(-c2ccccc2)c1=O ZINC000101159832 554659344 /nfs/dbraw/zinc/65/93/44/554659344.db2.gz VWNUGLZRERJQNF-UZYICCJWSA-N 0 0 540.439 2.422 50 30 KEEARN COC(=O)Cn1c2ccc(OC)cc2s/c1=N\C(=O)c1ccc(S(=O)(=O)N(CCC#N)CCC#N)cc1 ZINC000101181078 554667125 /nfs/dbraw/zinc/66/71/25/554667125.db2.gz RFQVYZJSTNWBLM-PNHLSOANSA-N 0 0 541.611 2.444 50 30 KEEARN C=CCN1c2ccc(S(=O)(=O)N3CCOCC3)cc2/C(=N/NC(=S)Nc2ccc(C(=O)OCC)cc2)C1=O ZINC000101231358 554689436 /nfs/dbraw/zinc/68/94/36/554689436.db2.gz JCOLRHDIRSPXMR-QYQHSDTDSA-N 0 0 557.654 2.108 50 30 KEEARN CCCOc1ccc(N2C(=O)C[C@H](N3CCN(CCNC=C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1 ZINC000101477505 554782808 /nfs/dbraw/zinc/78/28/08/554782808.db2.gz PYZGAFABTPGNIH-LNVYCVNDSA-N 0 0 510.635 2.370 50 30 KEEARN CCCOc1ccc(N2C(=O)C[C@@H](N3CCN(CCNC=C4C(=O)CC(C)(C)CC4=O)CC3)C2=O)cc1 ZINC000101477509 554782802 /nfs/dbraw/zinc/78/28/02/554782802.db2.gz PYZGAFABTPGNIH-TWDAMHRMSA-N 0 0 510.635 2.370 50 30 KEEARN COCCNS(=O)(=O)c1ccc2c(c1)C(=NNc1ccccc1)c1cc(S(=O)(=O)NCCOC)ccc1-2 ZINC000102085500 554876371 /nfs/dbraw/zinc/87/63/71/554876371.db2.gz XJXOHNQTNNYNNH-UHFFFAOYSA-N 0 0 544.655 2.381 50 30 KEEARN COc1ccc(OC[C@H](O)Cn2c(N=NCc3cc(Br)ccc3OC)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000102295406 554907791 /nfs/dbraw/zinc/90/77/91/554907791.db2.gz YZMUSORDNQWFFN-IDUTXGBLSA-N 0 0 587.431 2.099 50 30 KEEARN COc1ccc(OC[C@@H](O)Cn2c(N=NCc3cc(Br)ccc3OC)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000102295409 554907806 /nfs/dbraw/zinc/90/78/06/554907806.db2.gz YZMUSORDNQWFFN-YTLAKBNPSA-N 0 0 587.431 2.099 50 30 KEEARN COc1ccc(OC[C@H](O)Cn2c(N=NCc3ccc(Br)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000102295469 554907788 /nfs/dbraw/zinc/90/77/88/554907788.db2.gz YOUQIMOQPDCPBY-BXNHQAKUSA-N 0 0 557.405 2.091 50 30 KEEARN COc1ccc(OC[C@@H](O)Cn2c(N=NCc3ccc(Br)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000102295472 554907774 /nfs/dbraw/zinc/90/77/74/554907774.db2.gz YOUQIMOQPDCPBY-FLKNIFQJSA-N 0 0 557.405 2.091 50 30 KEEARN COc1ccc(/C=N/[C@@H]2[C@@H](OC(C)=O)O[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000102314577 554910836 /nfs/dbraw/zinc/91/08/36/554910836.db2.gz QVKXKFYRGRLVIN-CORMIBMKSA-N 0 0 577.608 2.348 50 30 KEEARN COc1ccc(/C=N/[C@@H]2[C@@H](OC(C)=O)O[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000102314579 554910774 /nfs/dbraw/zinc/91/07/74/554910774.db2.gz QVKXKFYRGRLVIN-UYRSEYQMSA-N 0 0 577.608 2.348 50 30 KEEARN COc1cccc(/C=N/[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COS(=O)(=O)c3ccc(C)cc3)O[C@H]2OC(C)=O)c1 ZINC000102315298 554911433 /nfs/dbraw/zinc/91/14/33/554911433.db2.gz WSUXRXAACFEEDA-OGPRWXDLSA-N 0 0 577.608 2.348 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)ccc2OC)c1C ZINC000102483474 554937696 /nfs/dbraw/zinc/93/76/96/554937696.db2.gz BSNCVOJKEWBKBG-BUANBSPESA-N 0 0 527.574 2.189 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)ccc2OC)c1C ZINC000102483482 554937753 /nfs/dbraw/zinc/93/77/53/554937753.db2.gz BSNCVOJKEWBKBG-COUQNMRISA-N 0 0 527.574 2.189 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C(=O)OC)cc2)c1C ZINC000102490423 554939066 /nfs/dbraw/zinc/93/90/66/554939066.db2.gz MPSYLGVZAKYBHO-BUANBSPESA-N 0 0 539.585 2.349 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C(=O)OC)cc2)c1C ZINC000102490434 554939045 /nfs/dbraw/zinc/93/90/45/554939045.db2.gz MPSYLGVZAKYBHO-COUQNMRISA-N 0 0 539.585 2.349 50 30 KEEARN COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102495963 554940569 /nfs/dbraw/zinc/94/05/69/554940569.db2.gz WRULVEVRYPAUAB-BUANBSPESA-N 0 0 518.570 2.492 50 30 KEEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nc4c(C)cccn43)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102495970 554940571 /nfs/dbraw/zinc/94/05/71/554940571.db2.gz WRULVEVRYPAUAB-COUQNMRISA-N 0 0 518.570 2.492 50 30 KEEARN COc1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000102507598 554944903 /nfs/dbraw/zinc/94/49/03/554944903.db2.gz JUKGRZNDLHPCIG-UVDRRRQGSA-N 0 0 506.559 2.414 50 30 KEEARN COc1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCN2CCOCC2)cc1OC ZINC000102507608 554945240 /nfs/dbraw/zinc/94/52/40/554945240.db2.gz JUKGRZNDLHPCIG-ZZIWUOEGSA-N 0 0 506.559 2.414 50 30 KEEARN COc1ccc(OC)c([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000102513999 554947160 /nfs/dbraw/zinc/94/71/60/554947160.db2.gz FSWDNKVDNPEJTD-UVDRRRQGSA-N 0 0 506.559 2.414 50 30 KEEARN COc1ccc(OC)c([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000102514008 554947299 /nfs/dbraw/zinc/94/72/99/554947299.db2.gz FSWDNKVDNPEJTD-ZZIWUOEGSA-N 0 0 506.559 2.414 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1 ZINC000102532945 554954803 /nfs/dbraw/zinc/95/48/03/554954803.db2.gz SISGNEIXWVTLFV-MOBKVPTQSA-N 0 0 534.034 2.344 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)cc1 ZINC000102532951 554954814 /nfs/dbraw/zinc/95/48/14/554954814.db2.gz SISGNEIXWVTLFV-HOGKFDNTSA-N 0 0 534.034 2.344 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000102549049 554960828 /nfs/dbraw/zinc/96/08/28/554960828.db2.gz CSORGSSPPMBDIA-HOGKFDNTSA-N 0 0 545.570 2.074 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000102549059 554960831 /nfs/dbraw/zinc/96/08/31/554960831.db2.gz CSORGSSPPMBDIA-MOBKVPTQSA-N 0 0 545.570 2.074 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102552341 554962551 /nfs/dbraw/zinc/96/25/51/554962551.db2.gz HFWICRKQNUQMMJ-AYWGPLOBSA-N 0 0 531.606 2.220 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102552348 554962581 /nfs/dbraw/zinc/96/25/81/554962581.db2.gz HFWICRKQNUQMMJ-ZHHPLPSFSA-N 0 0 531.606 2.220 50 30 KEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102556873 554964923 /nfs/dbraw/zinc/96/49/23/554964923.db2.gz FUSSCEUZVFNMDZ-MRJHHRETSA-N 0 0 534.587 2.031 50 30 KEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000102556882 554964936 /nfs/dbraw/zinc/96/49/36/554964936.db2.gz FUSSCEUZVFNMDZ-JBCNATCCSA-N 0 0 534.587 2.031 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccccc2F)cc1 ZINC000102560640 554968060 /nfs/dbraw/zinc/96/80/60/554968060.db2.gz CIJBKHQPTFSEGT-AYWGPLOBSA-N 0 0 531.606 2.220 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccccc2F)cc1 ZINC000102560650 554967916 /nfs/dbraw/zinc/96/79/16/554967916.db2.gz CIJBKHQPTFSEGT-ZHHPLPSFSA-N 0 0 531.606 2.220 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102575682 554971508 /nfs/dbraw/zinc/97/15/08/554971508.db2.gz DSFWETPBEWHEPE-MOBKVPTQSA-N 0 0 518.588 2.412 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102575686 554971543 /nfs/dbraw/zinc/97/15/43/554971543.db2.gz DSFWETPBEWHEPE-HOGKFDNTSA-N 0 0 518.588 2.412 50 30 KEEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCOC)ccc1O ZINC000102625216 554987970 /nfs/dbraw/zinc/98/79/70/554987970.db2.gz GEIHMVUXKRZXRF-JBCNATCCSA-N 0 0 504.561 2.109 50 30 KEEARN CCOc1cc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCOC)ccc1O ZINC000102625221 554988020 /nfs/dbraw/zinc/98/80/20/554988020.db2.gz GEIHMVUXKRZXRF-MRJHHRETSA-N 0 0 504.561 2.109 50 30 KEEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102709474 555016076 /nfs/dbraw/zinc/01/60/76/555016076.db2.gz HCWMIKKUSIOJFV-SBXHHDGASA-N 0 0 522.554 2.388 50 30 KEEARN COC(=O)c1ccc([C@H]2C(C(=O)c3ccc4c(c3)OCCO4)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102709478 555016093 /nfs/dbraw/zinc/01/60/93/555016093.db2.gz HCWMIKKUSIOJFV-NXLSWJSLSA-N 0 0 522.554 2.388 50 30 KEEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)[C@@H]1C[C@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000102778363 555064343 /nfs/dbraw/zinc/06/43/43/555064343.db2.gz ZNITWDSKDFRUSI-QKVAYCKHSA-N 0 0 529.571 2.143 50 30 KEEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000102778367 555064379 /nfs/dbraw/zinc/06/43/79/555064379.db2.gz ZNITWDSKDFRUSI-WGJADDRXSA-N 0 0 529.571 2.143 50 30 KEEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000102778372 1066385949 /nfs/dbraw/zinc/38/59/49/1066385949.db2.gz ZNITWDSKDFRUSI-BJCHONHNSA-N 0 0 529.571 2.143 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(C)cc1 ZINC000102800657 555072366 /nfs/dbraw/zinc/07/23/66/555072366.db2.gz AQDJFMKKEAOVFT-ZHHPLPSFSA-N 0 0 514.600 2.474 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(C)cc1 ZINC000102800659 555072441 /nfs/dbraw/zinc/07/24/41/555072441.db2.gz AQDJFMKKEAOVFT-AYWGPLOBSA-N 0 0 514.600 2.474 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(O)c(OC)c1 ZINC000102800705 555072417 /nfs/dbraw/zinc/07/24/17/555072417.db2.gz ZFYITBZHZJDTQA-MRJHHRETSA-N 0 0 504.561 2.109 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(O)c(OC)c1 ZINC000102800707 555072413 /nfs/dbraw/zinc/07/24/13/555072413.db2.gz ZFYITBZHZJDTQA-JBCNATCCSA-N 0 0 504.561 2.109 50 30 KEEARN COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102856383 555087716 /nfs/dbraw/zinc/08/77/16/555087716.db2.gz XMXUTXNRVNCZSR-NXLSWJSLSA-N 0 0 543.642 2.090 50 30 KEEARN COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000102856386 555087688 /nfs/dbraw/zinc/08/76/88/555087688.db2.gz XMXUTXNRVNCZSR-SBXHHDGASA-N 0 0 543.642 2.090 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC)c2OC)c1C ZINC000102859747 555090095 /nfs/dbraw/zinc/09/00/95/555090095.db2.gz MLOYRUZPLZOBGL-HFEWCJDKSA-N 0 0 527.574 2.189 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC)c2OC)c1C ZINC000102859749 555090063 /nfs/dbraw/zinc/09/00/63/555090063.db2.gz MLOYRUZPLZOBGL-IAMBOQNYSA-N 0 0 527.574 2.189 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C ZINC000102860244 555090342 /nfs/dbraw/zinc/09/03/42/555090342.db2.gz PZZYOXYCJHSFHS-PGVNHDJNSA-N 0 0 512.519 2.080 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C ZINC000102860247 555090347 /nfs/dbraw/zinc/09/03/47/555090347.db2.gz PZZYOXYCJHSFHS-OBVHCKHUSA-N 0 0 512.519 2.080 50 30 KEEARN COc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000102865532 555095187 /nfs/dbraw/zinc/09/51/87/555095187.db2.gz RQSBNYNEDKNSRX-IUKMQXEJSA-N 0 0 573.668 2.098 50 30 KEEARN COc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1OC ZINC000102865534 555095250 /nfs/dbraw/zinc/09/52/50/555095250.db2.gz RQSBNYNEDKNSRX-NPJIAGGLSA-N 0 0 573.668 2.098 50 30 KEEARN CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCOC)cc1OC ZINC000102866764 555096109 /nfs/dbraw/zinc/09/61/09/555096109.db2.gz CEXBFZKBZNFBKY-HOGKFDNTSA-N 0 0 518.588 2.412 50 30 KEEARN CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCOC)cc1OC ZINC000102866766 555096069 /nfs/dbraw/zinc/09/60/69/555096069.db2.gz CEXBFZKBZNFBKY-MOBKVPTQSA-N 0 0 518.588 2.412 50 30 KEEARN CCOc1cc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000102867790 555097309 /nfs/dbraw/zinc/09/73/09/555097309.db2.gz RCGJDAPAUIZFSM-HOGKFDNTSA-N 0 0 518.588 2.499 50 30 KEEARN CCOc1cc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCOC)ccc1O ZINC000102867794 555097313 /nfs/dbraw/zinc/09/73/13/555097313.db2.gz RCGJDAPAUIZFSM-MOBKVPTQSA-N 0 0 518.588 2.499 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccccc1F ZINC000102867850 555097295 /nfs/dbraw/zinc/09/72/95/555097295.db2.gz ZFHIRBNKKDDTIF-HOGKFDNTSA-N 0 0 518.563 2.305 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccccc1F ZINC000102867853 555097239 /nfs/dbraw/zinc/09/72/39/555097239.db2.gz ZFHIRBNKKDDTIF-MOBKVPTQSA-N 0 0 518.563 2.305 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(Cl)c2)cc1 ZINC000102878816 555107792 /nfs/dbraw/zinc/10/77/92/555107792.db2.gz RILWBECIBWNCFC-MOBKVPTQSA-N 0 0 534.034 2.344 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)cc1 ZINC000102878819 555107850 /nfs/dbraw/zinc/10/78/50/555107850.db2.gz RILWBECIBWNCFC-HOGKFDNTSA-N 0 0 534.034 2.344 50 30 KEEARN COC(=O)c1ccc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102879487 555108760 /nfs/dbraw/zinc/10/87/60/555108760.db2.gz GVGNSIMXIZLDJE-BUANBSPESA-N 0 0 504.543 2.183 50 30 KEEARN COC(=O)c1ccc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCN2CCOCC2)cc1 ZINC000102879489 555108822 /nfs/dbraw/zinc/10/88/22/555108822.db2.gz GVGNSIMXIZLDJE-COUQNMRISA-N 0 0 504.543 2.183 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC)c(OC)c2)c1C ZINC000102880135 555108885 /nfs/dbraw/zinc/10/88/85/555108885.db2.gz ZUNKCYURBAHHON-BUANBSPESA-N 0 0 527.574 2.189 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC)c(OC)c2)c1C ZINC000102880137 555108978 /nfs/dbraw/zinc/10/89/78/555108978.db2.gz ZUNKCYURBAHHON-COUQNMRISA-N 0 0 527.574 2.189 50 30 KEEARN COc1cc([C@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000102881563 555110149 /nfs/dbraw/zinc/11/01/49/555110149.db2.gz RKFSTWZGZQOTDT-UVDRRRQGSA-N 0 0 536.585 2.422 50 30 KEEARN COc1cc([C@@H]2C(C(=O)c3c(C)nc4ccccn43)=C(O)C(=O)N2CCN2CCOCC2)cc(OC)c1OC ZINC000102881564 555110099 /nfs/dbraw/zinc/11/00/99/555110099.db2.gz RKFSTWZGZQOTDT-ZZIWUOEGSA-N 0 0 536.585 2.422 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1C ZINC000102883265 555111720 /nfs/dbraw/zinc/11/17/20/555111720.db2.gz YHVLKSOMQKGIMN-PGVNHDJNSA-N 0 0 512.519 2.080 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C ZINC000102883267 555111597 /nfs/dbraw/zinc/11/15/97/555111597.db2.gz YHVLKSOMQKGIMN-OBVHCKHUSA-N 0 0 512.519 2.080 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(OC)cc1 ZINC000102884772 555114478 /nfs/dbraw/zinc/11/44/78/555114478.db2.gz OAEAPXOAZKGERG-ZHHPLPSFSA-N 0 0 530.599 2.174 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(OC)cc1 ZINC000102884774 555114439 /nfs/dbraw/zinc/11/44/39/555114439.db2.gz OAEAPXOAZKGERG-AYWGPLOBSA-N 0 0 530.599 2.174 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccccc1 ZINC000102885475 555115404 /nfs/dbraw/zinc/11/54/04/555115404.db2.gz MUGIADZICTZCON-HOGKFDNTSA-N 0 0 500.573 2.166 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccccc1 ZINC000102885477 555115515 /nfs/dbraw/zinc/11/55/15/555115515.db2.gz MUGIADZICTZCON-MOBKVPTQSA-N 0 0 500.573 2.166 50 30 KEEARN C=CCOc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000102885951 555116354 /nfs/dbraw/zinc/11/63/54/555116354.db2.gz FMVGCSJZTRZQCC-SBXHHDGASA-N 0 0 542.610 2.340 50 30 KEEARN C=CCOc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)=C(O)C(=O)N2CCOC)cc1 ZINC000102885954 555116320 /nfs/dbraw/zinc/11/63/20/555116320.db2.gz FMVGCSJZTRZQCC-NXLSWJSLSA-N 0 0 542.610 2.340 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1ccc(F)cc1 ZINC000102888092 555120885 /nfs/dbraw/zinc/12/08/85/555120885.db2.gz RNLHGPNOCFPVCB-HOGKFDNTSA-N 0 0 518.563 2.305 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1ccc(F)cc1 ZINC000102888094 555120761 /nfs/dbraw/zinc/12/07/61/555120761.db2.gz RNLHGPNOCFPVCB-MOBKVPTQSA-N 0 0 518.563 2.305 50 30 KEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(Cl)c1 ZINC000102890886 555126493 /nfs/dbraw/zinc/12/64/93/555126493.db2.gz MVGLPGQDOPMHGH-JBCNATCCSA-N 0 0 520.991 2.429 50 30 KEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc(Cl)c1 ZINC000102890888 555126479 /nfs/dbraw/zinc/12/64/79/555126479.db2.gz MVGLPGQDOPMHGH-MRJHHRETSA-N 0 0 520.991 2.429 50 30 KEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@@H]1c1ccc(OC)c(OC)c1 ZINC000102892784 555129240 /nfs/dbraw/zinc/12/92/40/555129240.db2.gz KQFHHJCGTHMQEN-MRJHHRETSA-N 0 0 504.561 2.022 50 30 KEEARN COCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)[C@H]1c1ccc(OC)c(OC)c1 ZINC000102892787 555129276 /nfs/dbraw/zinc/12/92/76/555129276.db2.gz KQFHHJCGTHMQEN-JBCNATCCSA-N 0 0 504.561 2.022 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@H]1c1cccc(OC)c1 ZINC000102894195 555131933 /nfs/dbraw/zinc/13/19/33/555131933.db2.gz FNAXQOSRAAYRGK-ZHHPLPSFSA-N 0 0 530.599 2.174 50 30 KEEARN COCCCN1C(=O)C(O)=C(C(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)[C@@H]1c1cccc(OC)c1 ZINC000102894198 555132270 /nfs/dbraw/zinc/13/22/70/555132270.db2.gz FNAXQOSRAAYRGK-AYWGPLOBSA-N 0 0 530.599 2.174 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc([N+](=O)[O-])c2)c1C ZINC000102925975 555150308 /nfs/dbraw/zinc/15/03/08/555150308.db2.gz XTFYYQYUMMZCFF-HFEWCJDKSA-N 0 0 526.546 2.470 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc([N+](=O)[O-])c2)c1C ZINC000102925979 555150401 /nfs/dbraw/zinc/15/04/01/555150401.db2.gz XTFYYQYUMMZCFF-IAMBOQNYSA-N 0 0 526.546 2.470 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccs2)cc1 ZINC000102926160 555150649 /nfs/dbraw/zinc/15/06/49/555150649.db2.gz RPJUMAUCSPIONY-MRJHHRETSA-N 0 0 519.645 2.142 50 30 KEEARN CN(C)S(=O)(=O)c1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccs2)cc1 ZINC000102926162 555150655 /nfs/dbraw/zinc/15/06/55/555150655.db2.gz RPJUMAUCSPIONY-JBCNATCCSA-N 0 0 519.645 2.142 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc([N+](=O)[O-])cc2)c1C ZINC000102929158 555154768 /nfs/dbraw/zinc/15/47/68/555154768.db2.gz SDVCCNJQDMFPDB-HFEWCJDKSA-N 0 0 526.546 2.470 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1C ZINC000102929160 555154807 /nfs/dbraw/zinc/15/48/07/555154807.db2.gz SDVCCNJQDMFPDB-IAMBOQNYSA-N 0 0 526.546 2.470 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cc(OC)c(OC)c(OC)c2)c1C ZINC000102932054 555159706 /nfs/dbraw/zinc/15/97/06/555159706.db2.gz WDUDWKVBKQFLKE-BUANBSPESA-N 0 0 557.600 2.198 50 30 KEEARN COC(=O)c1[nH]c(C)c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cc(OC)c(OC)c(OC)c2)c1C ZINC000102932056 555159714 /nfs/dbraw/zinc/15/97/14/555159714.db2.gz WDUDWKVBKQFLKE-COUQNMRISA-N 0 0 557.600 2.198 50 30 KEEARN N#Cc1ccccc1N1CCN(Cc2cc(=O)[nH]c(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)n2)CC1 ZINC000103008119 555205017 /nfs/dbraw/zinc/20/50/17/555205017.db2.gz KTFJNPZQBXJVGU-UHFFFAOYSA-N 0 0 548.047 2.345 50 30 KEEARN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2)C1 ZINC000103041286 555225309 /nfs/dbraw/zinc/22/53/09/555225309.db2.gz LDYAHFULZKJBIR-BGYRXZFFSA-N 0 0 530.672 2.372 50 30 KEEARN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2)C1 ZINC000103041289 555225260 /nfs/dbraw/zinc/22/52/60/555225260.db2.gz LDYAHFULZKJBIR-PMACEKPBSA-N 0 0 530.672 2.372 50 30 KEEARN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)cc2)C1 ZINC000103041292 555225223 /nfs/dbraw/zinc/22/52/23/555225223.db2.gz LDYAHFULZKJBIR-WOJBJXKFSA-N 0 0 530.672 2.372 50 30 KEEARN NC1=C(c2nc3ccccc3s2)C(=O)CN1c1ccc(C(=O)OCC(=O)Nc2cccc(S(N)(=O)=O)c2)cc1 ZINC000103057841 555238584 /nfs/dbraw/zinc/23/85/84/555238584.db2.gz RBSQHQNSBYCGKV-UHFFFAOYSA-N 0 0 563.617 2.456 50 30 KEEARN C=CCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC(=O)OC)c2=O)nnc1-c1ccccc1F ZINC000103064363 555244902 /nfs/dbraw/zinc/24/49/02/555244902.db2.gz STCHVYYOCDCSII-UHFFFAOYSA-N 0 0 564.599 2.372 50 30 KEEARN C=CCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC(=O)OC)c2=O)nc2sc(C)c(C)c2c1=O ZINC000103069396 555250158 /nfs/dbraw/zinc/25/01/58/555250158.db2.gz HZFQHXPAXTWXMJ-UHFFFAOYSA-N 0 0 581.676 2.363 50 30 KEEARN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(CC(=O)OC)c1=O ZINC000103071584 555251784 /nfs/dbraw/zinc/25/17/84/555251784.db2.gz YWAHRGDNZMUZHK-UHFFFAOYSA-N 0 0 590.662 2.453 50 30 KEEARN C=CCn1c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2OC)nc2ccccc2c1=O ZINC000103080234 555259080 /nfs/dbraw/zinc/25/90/80/555259080.db2.gz YCAUBCJKWFFVOP-UHFFFAOYSA-N 0 0 530.628 2.343 50 30 KEEARN COC(=O)C(C(=O)CSc1nnc(-c2cccc(S(=O)(=O)N3CCOCC3)c2)o1)=C1Nc2ccccc2N1 ZINC000103082223 555261316 /nfs/dbraw/zinc/26/13/16/555261316.db2.gz QNDKLORMEJTREE-UHFFFAOYSA-N 0 0 557.610 2.341 50 30 KEEARN C=CCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC(=O)OC)c2=O)nc2ccc(Cl)cc2c1=O ZINC000103123740 555291803 /nfs/dbraw/zinc/29/18/03/555291803.db2.gz LAENFYORFBRVMB-UHFFFAOYSA-N 0 0 582.038 2.338 50 30 KEEARN C=CCn1c(SCC(=O)c2c(N)n(Cc3ccccc3)c(=O)n(CC(=O)OC)c2=O)nnc1-c1ccccc1 ZINC000103134562 555303974 /nfs/dbraw/zinc/30/39/74/555303974.db2.gz LZIDGTHGMLGLCQ-UHFFFAOYSA-N 0 0 546.609 2.233 50 30 KEEARN C=CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)OCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c1 ZINC000103137386 555307439 /nfs/dbraw/zinc/30/74/39/555307439.db2.gz LDYXXZZKZFKELF-UHFFFAOYSA-N 0 0 557.650 2.231 50 30 KEEARN COc1cc(/C=C\C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)ccc1OCC#N ZINC000103138214 1066387271 /nfs/dbraw/zinc/38/72/71/1066387271.db2.gz FYGQSGBOGLZNNJ-OQFOIZHKSA-N 0 0 533.990 2.340 50 30 KEEARN Cc1ccc([C@@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000104174129 571375945 /nfs/dbraw/zinc/37/59/45/571375945.db2.gz XTTRAPCVQYWWHN-SBXHHDGASA-N 0 0 527.643 2.389 50 30 KEEARN Cc1ccc([C@H]2C(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000104174135 571376007 /nfs/dbraw/zinc/37/60/07/571376007.db2.gz XTTRAPCVQYWWHN-NXLSWJSLSA-N 0 0 527.643 2.389 50 30 KEEARN COC(=O)C[C@H](ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)OC ZINC000104238059 571377678 /nfs/dbraw/zinc/37/76/78/571377678.db2.gz KRKDGNXWHYSMNE-AWEZNQCLSA-N 0 0 519.335 2.174 50 30 KEEARN COC(=O)C[C@@H](ON=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)OC ZINC000104238064 571377721 /nfs/dbraw/zinc/37/77/21/571377721.db2.gz KRKDGNXWHYSMNE-CQSZACIVSA-N 0 0 519.335 2.174 50 30 KEEARN COc1ccc(/C=N\[C@@H]2[C@@H](OC(C)=O)O[C@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000104250812 571377903 /nfs/dbraw/zinc/37/79/03/571377903.db2.gz QVKXKFYRGRLVIN-NSFNZAFXSA-N 0 0 577.608 2.348 50 30 KEEARN COc1ccc(/C=N\[C@@H]2[C@@H](OC(C)=O)O[C@@H](COS(=O)(=O)c3ccc(C)cc3)[C@H](OC(C)=O)[C@H]2OC(C)=O)cc1 ZINC000104250821 571377911 /nfs/dbraw/zinc/37/79/11/571377911.db2.gz QVKXKFYRGRLVIN-GSWBUORPSA-N 0 0 577.608 2.348 50 30 KEEARN COc1cccc(/C=N\[C@@H]2[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COS(=O)(=O)c3ccc(C)cc3)O[C@H]2OC(C)=O)c1 ZINC000104259049 571377993 /nfs/dbraw/zinc/37/79/93/571377993.db2.gz WSUXRXAACFEEDA-AHYYAKDISA-N 0 0 577.608 2.348 50 30 KEEARN CCCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OCC(=O)OC)[C@@H]1NC(C)=O ZINC000107160077 571419767 /nfs/dbraw/zinc/41/97/67/571419767.db2.gz OCKSWIMTTYRVGW-HSQNVRHTSA-N 0 0 517.616 2.426 50 30 biogenic KEEARN CCCCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OCC(=O)OC)[C@@H]1NC(C)=O ZINC000110557637 571431531 /nfs/dbraw/zinc/43/15/31/571431531.db2.gz IKWOZRCTQUEKNN-HYPCABPSSA-N 0 0 503.589 2.036 50 30 KEEARN CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OS(C)(=O)=O)[C@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000140799943 571455887 /nfs/dbraw/zinc/45/58/87/571455887.db2.gz JNAYORAEPHFFED-OWQNAKTJSA-N 0 0 525.492 2.114 50 30 KEEARN CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(C)(=O)=O)[C@H]1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000140800131 571455967 /nfs/dbraw/zinc/45/59/67/571455967.db2.gz JNAYORAEPHFFED-UCGFNCKJSA-N 0 0 525.492 2.114 50 30 KEEARN 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