smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C=C(/C)C(=O)O[C@@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@H]1C ZINC000015262552 291551938 /nfs/dbraw/zinc/55/19/38/291551938.db2.gz PLKFSXFJGNZAER-GVYVHXJISA-N 0 0 498.572 5.496 10 0 biogenic,in-vitro JKAERN COC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000238778323 291586302 /nfs/dbraw/zinc/58/63/02/291586302.db2.gz GPXGNEOCDRUGFF-PHYBDTGBSA-N 0 0 484.721 6.501 10 0 biogenic JKAERN COc1ccc(-n2nc(C)c([C@H]3C=C[C@@H](OC(=O)Nc4ccc(Br)cc4)C3)c2C)cc1 ZINC000008624067 291591284 /nfs/dbraw/zinc/59/12/84/291591284.db2.gz DKPGQYMXXSTSCQ-HTAPYJJXSA-N 0 0 482.378 5.921 10 0 biogenic JKAERN CC(=O)O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2(C)[C@@H]4CC(C)(C)CC[C@]4(C)CC[C@]32C)C1(C)C ZINC000002126370 194157144 /nfs/dbraw/zinc/15/71/44/194157144.db2.gz CQQNBMVDVWGBMD-JZWVFCOJSA-N 0 0 468.766 8.740 10 0 JKAERN CC(C)OCCCn1c(SCc2ccccc2Cl)nc2c3ccccc3sc2c1=O ZINC000002961976 194182306 /nfs/dbraw/zinc/18/23/06/194182306.db2.gz OXMUNQYSHCHSNF-UHFFFAOYSA-N 0 0 459.036 6.372 10 0 JKAERN O=C(CCc1nc2ccccc2n(Cc2c(F)cccc2Cl)c1=O)NCc1ccccc1Cl ZINC000003044420 194215879 /nfs/dbraw/zinc/21/58/79/194215879.db2.gz GFSPIANGWXZIRC-UHFFFAOYSA-N 0 0 484.358 5.140 10 0 JKAERN CC(C)(C)c1ccc2c(c1)[C@@H]1c3ccc(C(C)(C)C)cc3[C@H]2[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000004257991 194386100 /nfs/dbraw/zinc/38/61/00/194386100.db2.gz BFZFCKFTAADMPF-YVHASNINSA-N 0 0 498.066 7.332 10 0 JKAERN CCCCOc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(OCCCC)cc3)s2)cc1 ZINC000004257958 194386241 /nfs/dbraw/zinc/38/62/41/194386241.db2.gz QQDXCCAPHXNINQ-UHFFFAOYSA-N 0 0 468.571 6.544 10 0 JKAERN CCc1cccc(NC(=O)[C@H]2c3ccccc3C(=O)N(CCOC)[C@@H]2c2c[nH]c3ccccc32)c1 ZINC000009603079 194806223 /nfs/dbraw/zinc/80/62/23/194806223.db2.gz ZSXIJMZHIWPZQP-RRPNLBNLSA-N 0 0 467.569 5.296 10 0 JKAERN C[C@H]1[C@H](NC(=O)c2ccc3c(c2)N(Cc2ccc(F)cc2Cl)C(=O)CS3)CCC[C@@H]1C ZINC000009673044 194878421 /nfs/dbraw/zinc/87/84/21/194878421.db2.gz CWHGSLFFWKSVNT-BXTJHSDWSA-N 0 0 461.002 5.673 10 0 JKAERN Cc1ccc(C(=O)CSc2nnc3n2c2ccccc2c(=O)n3-c2ccc(C)cc2C)c(C)c1 ZINC000009869684 195005611 /nfs/dbraw/zinc/00/56/11/195005611.db2.gz FKCJKCHRGZVNLU-UHFFFAOYSA-N 0 0 468.582 5.242 10 0 JKAERN COCCCn1c2nnc(SCc3ccccc3Oc3ccccc3)n2c2ccccc2c1=O ZINC000012643648 195072650 /nfs/dbraw/zinc/07/26/50/195072650.db2.gz SCBHPRLJRFOVGF-UHFFFAOYSA-N 0 0 472.570 5.165 10 0 JKAERN O=C(c1scc2c1CCCC2)N1CCC(c2nc(-c3cccnc3)ncc2-c2ccccc2)CC1 ZINC000020867170 195234705 /nfs/dbraw/zinc/23/47/05/195234705.db2.gz LGCDGTIGNTYAPL-UHFFFAOYSA-N 0 0 480.637 6.166 10 0 JKAERN Cc1cc2ccccc2n1-c1ccc(C(=O)N2CCC(C(=O)N(C)Cc3ccccc3)CC2)s1 ZINC000020986217 195260922 /nfs/dbraw/zinc/26/09/22/195260922.db2.gz ARPPUBCUFPVUOF-UHFFFAOYSA-N 0 0 471.626 5.511 10 0 JKAERN CCC(=O)Nc1nc2ccc(NC(=O)c3ccc(CSCc4ccccc4F)o3)cc2s1 ZINC000021152300 195283602 /nfs/dbraw/zinc/28/36/02/195283602.db2.gz AQFTTWMYAKBTJD-UHFFFAOYSA-N 0 0 469.563 6.063 10 0 JKAERN O=C(c1ccc(C2OCCO2)cc1C1CCCCC1)c1ccc(C2OCCO2)cc1C1CCCCC1 ZINC000095933861 129940759 /nfs/dbraw/zinc/94/07/59/129940759.db2.gz MXZZMCARKNTSSK-UHFFFAOYSA-N 0 0 490.640 7.104 10 0 JKAERN COc1cccc(C(=O)N(Cc2ccc(C)cc2)c2cccc(CC(=O)Nc3ccccc3)c2)c1 ZINC000096281113 130026607 /nfs/dbraw/zinc/02/66/07/130026607.db2.gz CAQVWAPJACUIFG-UHFFFAOYSA-N 0 0 464.565 6.032 10 0 JKAERN Brc1ccccc1[C@@H]1Oc2ccccc2[C@@H]2CC(c3ccc4c(c3)OCCO4)=NN21 ZINC000012500596 518226412 /nfs/dbraw/zinc/22/64/12/518226412.db2.gz RCDHDFASOVGSOV-RDPSFJRHSA-N 0 0 463.331 5.463 10 0 JKAERN CC(C)(C)C(=O)c1sc2nc(-c3ccc(Br)cc3)cc(-c3ccccc3)c2c1N ZINC000008443085 518594691 /nfs/dbraw/zinc/59/46/91/518594691.db2.gz PUBALJYRUVPSHA-UHFFFAOYSA-N 0 0 465.416 7.204 10 0 JKAERN CC(C)(C)OC(=O)N1CCC(Oc2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)CC1 ZINC000095083578 518802382 /nfs/dbraw/zinc/80/23/82/518802382.db2.gz FWAGOLRLPNNFPL-UHFFFAOYSA-N 0 0 476.404 6.170 10 0 JKAERN CC(C)(C)OC(=O)N1CCC[C@H](COc2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)C1 ZINC000095085432 518807948 /nfs/dbraw/zinc/80/79/48/518807948.db2.gz FVOMTTFQACHYDQ-KRWDZBQOSA-N 0 0 490.431 6.417 10 0 JKAERN CC(C)(C)OC(=O)N1CC[C@@H](Nc2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)C1 ZINC000095083267 518812347 /nfs/dbraw/zinc/81/23/47/518812347.db2.gz AAZQPPOYSATOPC-MRXNPFEDSA-N 0 0 461.393 5.813 10 0 JKAERN CC(C)(C)OC(=O)N1CC[C@@H](COc2nc3ccccc3n2Cc2cc(Cl)ccc2Cl)C1 ZINC000095084089 518812826 /nfs/dbraw/zinc/81/28/26/518812826.db2.gz XVINCSUKBGRVPY-MRXNPFEDSA-N 0 0 476.404 6.027 10 0 JKAERN CC(C)(C)OC(=O)N1CC[C@H](Oc2nc3ccccc3n2Cc2cc(Cl)ccc2Cl)C1 ZINC000095083115 518814731 /nfs/dbraw/zinc/81/47/31/518814731.db2.gz NVPOBYRRCPXDIP-KRWDZBQOSA-N 0 0 462.377 5.780 10 0 JKAERN CC(C)(C)OC(=O)NCC1CCN(c2nc3ccccc3n2Cc2cc(Cl)ccc2Cl)CC1 ZINC000095087879 518825140 /nfs/dbraw/zinc/82/51/40/518825140.db2.gz LIXNSDHWRBXPJJ-UHFFFAOYSA-N 0 0 489.447 6.133 10 0 JKAERN CC(C)(C)OC(=O)NC[C@@H]1CCCCN1c1nc2ccccc2n1Cc1ccc(Br)cc1 ZINC000095087384 518833141 /nfs/dbraw/zinc/83/31/41/518833141.db2.gz KNMJTHKLGHZOCA-FQEVSTJZSA-N 0 0 499.453 5.731 10 0 JKAERN CC(C)(C)c1cc(CN2CCN(C[C@H](O)c3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1O ZINC000022453015 518997343 /nfs/dbraw/zinc/99/73/43/518997343.db2.gz ZGSFWANJADAZQC-DEOSSOPVSA-N 0 0 459.074 5.492 10 0 JKAERN CC(C)Cn1c2nnc(SCc3ccc(F)cc3Cl)n2c2ccc(Cl)cc2c1=O ZINC000032985593 519491553 /nfs/dbraw/zinc/49/15/53/519491553.db2.gz SEVFVPKTMCXXNV-UHFFFAOYSA-N 0 0 451.354 5.438 10 0 JKAERN CC(C)CN(CC(C)C)C(=O)c1ccccc1O[P@@](=O)([O-])C[NH+](CC(C)C)CC(C)C ZINC000027471693 519713265 /nfs/dbraw/zinc/71/32/65/519713265.db2.gz GHPUSSHSLFZONV-UHFFFAOYSA-N 0 0 454.592 5.577 10 0 JKAERN CC(C)CN(Cc1c(-c2ccccc2)noc1N1CCSCC1)C(=O)c1ccc(F)cc1 ZINC000036249564 519717717 /nfs/dbraw/zinc/71/77/17/519717717.db2.gz DTXGOBJRANTJCW-UHFFFAOYSA-N 0 0 453.583 5.332 10 0 JKAERN CCCNC(=O)Cn1c2c(-c3cccc(C(F)(F)F)c3)sc(=S)n2c2ccccc2c1=O ZINC000021658227 519882308 /nfs/dbraw/zinc/88/23/08/519882308.db2.gz SRXNHWQQKJXCJM-UHFFFAOYSA-N 0 0 477.533 5.257 10 0 JKAERN CCNC(=O)c1ccc(Nc2c(Oc3ccccc3)cnn(-c3ccccc3Cl)c2=O)cc1 ZINC000036084841 519897450 /nfs/dbraw/zinc/89/74/50/519897450.db2.gz DSIKTYJSAIASPC-UHFFFAOYSA-N 0 0 460.921 5.172 10 0 JKAERN CCNC(=O)c1cccc(Nc2c(Oc3ccccc3)cnn(-c3ccc(Cl)cc3)c2=O)c1 ZINC000036063781 519900564 /nfs/dbraw/zinc/90/05/64/519900564.db2.gz BWIGVTDHKWRLDJ-UHFFFAOYSA-N 0 0 460.921 5.172 10 0 JKAERN CCCCC(=O)N(CC(=O)N(Cc1cccn1Cc1ccc(F)cc1)Cc1ccccc1)C(C)C ZINC000016462108 519906306 /nfs/dbraw/zinc/90/63/06/519906306.db2.gz AWYBFJWQBHHTLW-UHFFFAOYSA-N 0 0 477.624 5.632 10 0 JKAERN CCCCCCNS(=O)(=O)c1ccc(NC(=O)c2sc3ccccc3c2Cl)cc1 ZINC000033691873 520093761 /nfs/dbraw/zinc/09/37/61/520093761.db2.gz WNLVYEIAYOZNNQ-UHFFFAOYSA-N 0 0 451.013 5.666 10 0 JKAERN CCCO[C@@H]1[C@@H](O)[C@H](OCC)O[C@@H]1[C@H](COCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1 ZINC000038612108 520277020 /nfs/dbraw/zinc/27/70/20/520277020.db2.gz UOYOWSGCMGEQHC-XTAUHMBVSA-N 0 0 499.431 5.013 10 0 in-man JKAERN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCc2ccc(Cl)cc2)c(OC)c1 ZINC000048545600 520494499 /nfs/dbraw/zinc/49/44/99/520494499.db2.gz JAZYDRCTJUBDON-UHFFFAOYSA-N 0 0 499.991 5.289 10 0 JKAERN CCN(CC)C(=O)Cn1c2c(-c3ccc(Cl)cc3)sc(=S)n2c2ccccc2c1=O ZINC000020378394 520500558 /nfs/dbraw/zinc/50/05/58/520500558.db2.gz URHNGFBJLWXGNJ-UHFFFAOYSA-N 0 0 458.008 5.234 10 0 JKAERN CCCCNC(=O)Cn1c2c(-c3ccc(Cl)cc3)sc(=S)n2c2ccccc2c1=O ZINC000021658191 520632247 /nfs/dbraw/zinc/63/22/47/520632247.db2.gz QIGUKKXHBRVUSJ-UHFFFAOYSA-N 0 0 458.008 5.282 10 0 JKAERN CCCCNC(=O)Cn1c2c(-c3cccc(Cl)c3)sc(=S)n2c2ccccc2c1=O ZINC000021658230 520632928 /nfs/dbraw/zinc/63/29/28/520632928.db2.gz ZUYUXXYARIUKDI-UHFFFAOYSA-N 0 0 458.008 5.282 10 0 JKAERN CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)CC3=CC[C@@H]12 ZINC000085511731 520676414 /nfs/dbraw/zinc/67/64/14/520676414.db2.gz VYUNCIDAMBNEFU-HGUPHKDTSA-N 0 0 458.727 6.112 10 0 biogenic,in-vitro JKAERN CCOC(=O)NC/C=C\c1ccc2ncnc(Nc3ccc(Oc4ccc(C)nc4)c(C)c3)c2c1 ZINC000085488131 520973336 /nfs/dbraw/zinc/97/33/36/520973336.db2.gz IKJUNQVKTBWLGN-WAYWQWQTSA-N 0 0 469.545 5.937 10 0 JKAERN CCOC(=O)[C@H](C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl ZINC000043068461 521215556 /nfs/dbraw/zinc/21/55/56/521215556.db2.gz LUZZPGJQJKMMDM-JTQLQIEISA-N 0 0 451.224 5.913 10 0 JKAERN CCCN(CCC)C(=O)Cn1c2c(-c3ccc(Cl)cc3)sc(=S)n2c2ccccc2c1=O ZINC000020378398 521637982 /nfs/dbraw/zinc/63/79/82/521637982.db2.gz MWEIKNBHIZKFDH-UHFFFAOYSA-N 0 0 486.062 6.014 10 0 JKAERN COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCC(C)(C)C)cnc2n1Cc1ccco1 ZINC000014742534 521770630 /nfs/dbraw/zinc/77/06/30/521770630.db2.gz ZSUJMMWGYYWHFB-UHFFFAOYSA-N 0 0 460.534 5.175 10 0 JKAERN CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)NC(C)(C)C ZINC000036123716 521977653 /nfs/dbraw/zinc/97/76/53/521977653.db2.gz NVELJJXUWTXRIS-GCJKJVERSA-N 0 0 489.657 5.248 10 0 JKAERN CC[C@@H](C)NC(=O)Cn1c2c(-c3cccc(Cl)c3)sc(=S)n2c2ccccc2c1=O ZINC000021658206 522175724 /nfs/dbraw/zinc/17/57/24/522175724.db2.gz PTMOKVWCKDSIJK-CYBMUJFWSA-N 0 0 458.008 5.280 10 0 JKAERN COc1ccc(-c2sc(=S)n3c2n(Cc2ccccc2F)c(=O)c2ccccc23)cc1OC ZINC000020378490 523307855 /nfs/dbraw/zinc/30/78/55/523307855.db2.gz AJTMMFKOSNFWRG-UHFFFAOYSA-N 0 0 478.570 5.917 10 0 JKAERN CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)NC(C)(C)C ZINC000036123731 523872534 /nfs/dbraw/zinc/87/25/34/523872534.db2.gz NVELJJXUWTXRIS-PGRDOPGGSA-N 0 0 489.657 5.248 10 0 JKAERN COc1ccc(C2=N/C(=C\c3cn(C)c4ccccc34)C(=O)N2CCc2c[nH]c3cc(F)ccc23)cc1 ZINC000033433919 523873802 /nfs/dbraw/zinc/87/38/02/523873802.db2.gz QSWXCHNRQBFDRK-DICXZTSXSA-N 0 0 492.554 5.680 10 0 JKAERN COc1ccc(C=O)cc1Cn1c2c(-c3ccc(Cl)cc3)sc(=S)n2c2ccccc2c1=O ZINC000020378386 523885945 /nfs/dbraw/zinc/88/59/45/523885945.db2.gz MKSUBXSLRIESBC-UHFFFAOYSA-N 0 0 493.009 6.235 10 0 JKAERN COCCNC(=O)c1coc(CN(Cc2ccc(F)cc2)Cc2cccc(Oc3ccccc3)c2)n1 ZINC000036068753 523930199 /nfs/dbraw/zinc/93/01/99/523930199.db2.gz XDAYNFRRMLKBRO-UHFFFAOYSA-N 0 0 489.547 5.185 10 0 JKAERN CC[C@H](C)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)c1ccccc1F ZINC000033604496 523936475 /nfs/dbraw/zinc/93/64/75/523936475.db2.gz DTRVCGVDEDLFIR-AWEZNQCLSA-N 0 0 460.962 5.267 10 0 JKAERN CCc1ccc(CNc2cnc3c(c2)c(NC(=O)c2cccnc2)c(C(=O)OC)n3CC(C)C)cc1 ZINC000014539630 523948331 /nfs/dbraw/zinc/94/83/31/523948331.db2.gz DTRPKXQBRVBNBJ-UHFFFAOYSA-N 0 0 485.588 5.301 10 0 JKAERN COc1ccc(CCNc2nc3nn(-c4ccc(Cl)cc4)c(N)c3c(-c3ccccc3F)n2)cc1 ZINC000044854593 523979743 /nfs/dbraw/zinc/97/97/43/523979743.db2.gz FIKVEJZSAWOAQR-UHFFFAOYSA-N 0 0 488.954 5.520 10 0 JKAERN COc1ccc(CN(C(=O)C[C@H]2NC(=O)c3ccccc32)C2CC2)cc1OC1CCCCCC1 ZINC000014989413 523988541 /nfs/dbraw/zinc/98/85/41/523988541.db2.gz NHPJNQPUABFWIB-XMMPIXPASA-N 0 0 462.590 5.163 10 0 JKAERN COc1ccc(CN(Cc2ccncc2)C(=O)c2cccc(-c3ccc(F)cc3)c2)cc1OC ZINC000012245010 524015964 /nfs/dbraw/zinc/01/59/64/524015964.db2.gz SCFAUTLVIOPLFC-UHFFFAOYSA-N 0 0 456.517 5.748 10 0 JKAERN COc1ccc(CN(c2cccc(OC)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000036246408 524017021 /nfs/dbraw/zinc/01/70/21/524017021.db2.gz ILFYSLXNWWQTBU-UHFFFAOYSA-N 0 0 451.466 5.118 10 0 JKAERN CN1c2ccc(NC(=O)[C@@H]3CC(=O)N(c4cccc(Cl)c4)C3)cc2Sc2ccccc2C1=O ZINC000021717723 524032570 /nfs/dbraw/zinc/03/25/70/524032570.db2.gz RYWIJGYIMXVUMY-OAHLLOKOSA-N 0 0 477.973 5.073 10 0 JKAERN Cc1cccc(-c2nc(-c3ccc(F)cc3)sc2-c2ccnc(NC(=O)Cc3ccccc3)c2)c1 ZINC000034358131 524118393 /nfs/dbraw/zinc/11/83/93/524118393.db2.gz DEBAAZLQBLIHOY-UHFFFAOYSA-N 0 0 479.580 7.168 10 0 JKAERN Cc1cccc(-c2sc(=S)n3c2n(CC(=O)OCc2ccccc2)c(=O)c2ccccc23)c1 ZINC000020378646 524136689 /nfs/dbraw/zinc/13/66/89/524136689.db2.gz LVLNTFFWVSUAIO-UHFFFAOYSA-N 0 0 472.591 5.764 10 0 JKAERN COc1ccc(N([C@H](C)c2ccc(Cl)cc2)S(=O)(=O)c2cc(Cl)ccc2F)cc1OC ZINC000036248708 524372327 /nfs/dbraw/zinc/37/23/27/524372327.db2.gz DKPLPYKFQKHRFS-CQSZACIVSA-N 0 0 484.376 6.106 10 0 JKAERN COc1ccc(NC(=O)[C@@H]2CC[C@@H](c3cccc(C)c3)N(C(=O)NCc3ccccc3)C2)cc1 ZINC000037546641 524598344 /nfs/dbraw/zinc/59/83/44/524598344.db2.gz SUBFDOSCCDBCFU-BVAGGSTKSA-N 0 0 457.574 5.305 10 0 JKAERN Cc1ccc(CSc2nnc3n2c2ccc(Cl)cc2c(=O)n3CCCOC(C)C)cc1 ZINC000033256525 524650705 /nfs/dbraw/zinc/65/07/05/524650705.db2.gz YNHZRKCJGNJUNU-UHFFFAOYSA-N 0 0 456.999 5.113 10 0 JKAERN COc1ccccc1[C@@H]1[C@H]2CCCC[C@]2(O)CCN1C(=O)C1c2ccccc2Oc2ccccc21 ZINC000033931313 524764758 /nfs/dbraw/zinc/76/47/58/524764758.db2.gz AZCJHHSJTCPTHG-OIUQCLNLSA-N 0 0 469.581 5.828 10 0 JKAERN COc1ccc(OC)c(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(Br)ccc23)c1 ZINC000033251435 524867684 /nfs/dbraw/zinc/86/76/84/524867684.db2.gz JMVUSISOBHBELQ-UHFFFAOYSA-N 0 0 492.376 5.016 10 0 JKAERN Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2ccc3cc[nH]c3c2)CC1 ZINC000014880931 525006093 /nfs/dbraw/zinc/00/60/93/525006093.db2.gz ADXOVCIUEQFGBC-UHFFFAOYSA-N 0 0 473.580 6.015 10 0 JKAERN C[C@@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CCN1Cc1ccccc1C(F)(F)F ZINC000034708001 525073386 /nfs/dbraw/zinc/07/33/86/525073386.db2.gz RZQZRUQQKRUZCM-QGZVFWFLSA-N 0 0 492.505 5.267 10 0 JKAERN C[C@H](NC(=O)OCc1ccccc1)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1 ZINC000091301792 525127039 /nfs/dbraw/zinc/12/70/39/525127039.db2.gz RLCCNUBXDPUULR-NSHDSACASA-N 0 0 484.887 5.450 10 0 JKAERN Cc1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(Br)ccc23)cc1C ZINC000033251436 525263919 /nfs/dbraw/zinc/26/39/19/525263919.db2.gz HKTFTMGORLTMEG-UHFFFAOYSA-N 0 0 460.378 5.616 10 0 JKAERN Cc1ccc(NC(=S)NC(=O)C=Cc2ccccc2)cc1Nc1nccc(-c2cccnc2)n1 ZINC000091352023 525266127 /nfs/dbraw/zinc/26/61/27/525266127.db2.gz OAZFZCNSSGONJV-BENRWUELSA-N 0 0 466.570 5.117 10 0 JKAERN Cc1ccc(NC(=S)NC(=O)[C@@H](CC(C)C)n2c(=O)c3ccccc3nc2-c2ccccc2)cc1 ZINC000033866488 525266414 /nfs/dbraw/zinc/26/64/14/525266414.db2.gz NDWMVFPBRNYRFC-XMMPIXPASA-N 0 0 484.625 5.472 10 0 JKAERN Cc1c(C(=O)N2CCc3ccccc32)oc2ccc3c(c12)C(=O)C[C@@](C)(c1ccc(Cl)cc1)O3 ZINC000020417907 525593366 /nfs/dbraw/zinc/59/33/66/525593366.db2.gz HUWLQJUHXIKAIW-NDEPHWFRSA-N 0 0 471.940 6.478 10 0 JKAERN COc1ccc2c(c1)c(CC(=O)OCCOc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000039555918 525602908 /nfs/dbraw/zinc/60/29/08/525602908.db2.gz KHVSRLYDFUMZJZ-UHFFFAOYSA-N 0 0 477.944 5.465 10 0 JKAERN CC(C)(C)OC(=O)NCc1cccc(-c2cn(S(=O)(=O)c3ccccc3)c3nccc(Cl)c23)c1 ZINC000095938171 534892646 /nfs/dbraw/zinc/89/26/46/534892646.db2.gz FMIJMGDEFWNIGO-UHFFFAOYSA-N 0 0 498.004 5.618 10 0 JKAERN COc1cccc(CN2c3ccc(Cl)cc3[C@]3(SCCN3C(=O)c3cccc(Cl)c3)C2=O)c1 ZINC000036165816 525959331 /nfs/dbraw/zinc/95/93/31/525959331.db2.gz YOQXBJSHYQOGND-VWLOTQADSA-N 0 0 499.419 5.591 10 0 JKAERN COc1cccc(CN2c3ccc(Cl)cc3[C@@]3(SCCN3C(=O)c3cccc(Cl)c3)C2=O)c1 ZINC000036165813 525960139 /nfs/dbraw/zinc/96/01/39/525960139.db2.gz YOQXBJSHYQOGND-RUZDIDTESA-N 0 0 499.419 5.591 10 0 JKAERN C[C@H](c1ccccc1)N(Cc1cc(Cl)ccc1OCc1nc(CO)cs1)C(=O)C1CCCC1 ZINC000036094497 526094433 /nfs/dbraw/zinc/09/44/33/526094433.db2.gz LVECNRPRKXURCP-GOSISDBHSA-N 0 0 485.049 6.148 10 0 JKAERN CSc1ccccc1C(=O)NCc1nc2cc(Cl)ccc2c(NCc2ccc(F)cc2)n1 ZINC000014995750 526152004 /nfs/dbraw/zinc/15/20/04/526152004.db2.gz TZBUGIMQGJBIGE-UHFFFAOYSA-N 0 0 466.969 5.686 10 0 JKAERN COc1cccc(NC(=O)[C@H](C)C2CCN(C(=O)c3ccc4oc(-c5ccccc5)nc4c3)CC2)c1 ZINC000065005547 526199179 /nfs/dbraw/zinc/19/91/79/526199179.db2.gz QHGDZWCBSUGWOQ-LJQANCHMSA-N 0 0 483.568 5.630 10 0 JKAERN Cc1ccc2nc(-c3ccccc3C)c(CN(C[C@@H]3CCCO3)C(=O)Cc3ccsc3)cc2c1 ZINC000012248021 526242481 /nfs/dbraw/zinc/24/24/81/526242481.db2.gz ZAKNTHRZXVWOLJ-VWLOTQADSA-N 0 0 470.638 6.330 10 0 JKAERN Cc1ccc(C)c(-c2csc3[nH]c(CN(Cc4ccccc4)C[C@@H](O)COC(C)C)nc(=O)c23)c1 ZINC000036206512 526255989 /nfs/dbraw/zinc/25/59/89/526255989.db2.gz UTQSKEJSVBVCKA-JOCHJYFZSA-N 0 0 491.657 5.057 10 0 JKAERN C[C@H]1CCCN(C(=O)Cn2c3c(-c4ccccc4F)sc(=S)n3c3ccccc3c2=O)C1 ZINC000033255219 526265437 /nfs/dbraw/zinc/26/54/37/526265437.db2.gz WEYAPZVGVAYDRE-HNNXBMFYSA-N 0 0 467.591 5.110 10 0 JKAERN Fc1ccc(NC(=S)N2CCCN(C(=S)Nc3ccc(F)c(Cl)c3)CC2)cc1Cl ZINC000020436265 526354546 /nfs/dbraw/zinc/35/45/46/526354546.db2.gz QREGKGMWTOZUKB-UHFFFAOYSA-N 0 0 475.417 5.373 10 0 JKAERN O=C(c1cc2c(cc1F)O[C@](c1ccc(F)cc1)(c1ccc(Cl)cc1Cl)O2)N1CCOCC1 ZINC000013975598 526631673 /nfs/dbraw/zinc/63/16/73/526631673.db2.gz VUCKSZWMRCSPME-XMMPIXPASA-N 0 0 492.305 5.417 10 0 in-vitro JKAERN O=C(c1cc2cc(C3(O)CCN(C(=O)C4CC4)CC3)ccc2o1)N1CCC[C@@H](c2ccccc2)CC1 ZINC000014974681 526636098 /nfs/dbraw/zinc/63/60/98/526636098.db2.gz DDGCATYGWSLZBC-JOCHJYFZSA-N 0 0 486.612 5.063 10 0 JKAERN O=C(c1ccc(F)cc1)N(Cc1c(-c2ccccc2)noc1N1CCCCC1)C[C@@H]1CCCO1 ZINC000036249465 526687771 /nfs/dbraw/zinc/68/77/71/526687771.db2.gz YJINLGBSJSFEMY-QHCPKHFHSA-N 0 0 463.553 5.292 10 0 JKAERN O=C(CN(C(=O)c1ccc(C(F)(F)F)cc1)C1CC1)N(Cc1cccs1)Cc1ccccc1 ZINC000035796679 526691973 /nfs/dbraw/zinc/69/19/73/526691973.db2.gz WOIQGGYNYZRURV-UHFFFAOYSA-N 0 0 472.532 5.601 10 0 JKAERN O=C(CN(CC1CC1)C(=O)c1ccco1)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1 ZINC000036115968 526694403 /nfs/dbraw/zinc/69/44/03/526694403.db2.gz TXMACSKSDXOQBM-NRFANRHFSA-N 0 0 485.005 5.052 10 0 JKAERN Cc1oc(-c2ccccc2NC(=O)c2cccnc2)nc1CNC(=O)c1ccc(OC(C)C)cc1 ZINC000012332115 526742457 /nfs/dbraw/zinc/74/24/57/526742457.db2.gz BWAYXWBTIBZORD-UHFFFAOYSA-N 0 0 470.529 5.015 10 0 JKAERN O=C(NCc1cccs1)c1cc2cc(C3(O)CCN(Cc4c(F)cccc4F)CC3)ccc2o1 ZINC000014995767 526783139 /nfs/dbraw/zinc/78/31/39/526783139.db2.gz PJURXIHIPWYNLK-UHFFFAOYSA-N 0 0 482.552 5.186 10 0 JKAERN O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)NCc1scnc1-c1ccccc1 ZINC000014990138 526822998 /nfs/dbraw/zinc/82/29/98/526822998.db2.gz QDJDTGYNDOFKEV-QFIPXVFZSA-N 0 0 461.612 5.124 10 0 JKAERN O=C(c1cncs1)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@@H]2CCOC2)C1 ZINC000012218766 526886933 /nfs/dbraw/zinc/88/69/33/526886933.db2.gz YBGKPYCZZJWUTD-GOSISDBHSA-N 0 0 478.595 5.227 10 0 JKAERN O=C(c1cncs1)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1 ZINC000014881072 526887198 /nfs/dbraw/zinc/88/71/98/526887198.db2.gz KUDKYTVQAKUSHP-SANMLTNESA-N 0 0 456.567 5.043 10 0 JKAERN O=C(c1cscn1)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1 ZINC000014977002 526911188 /nfs/dbraw/zinc/91/11/88/526911188.db2.gz UICBHYCYYFTGOJ-SANMLTNESA-N 0 0 456.567 5.043 10 0 JKAERN Cc1nc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@H]2c2ccc(F)cc2)sc1C(=O)N(C)C ZINC000033678996 526973913 /nfs/dbraw/zinc/97/39/13/526973913.db2.gz CZENQEBSMFTWFN-VCLWAVCTSA-N 0 0 492.595 6.233 10 0 JKAERN Cc1nc2cc(NC(=O)c3cc4cc(C(F)(F)F)cnc4n3Cc3cccc(F)c3)ccc2s1 ZINC000034849801 527129020 /nfs/dbraw/zinc/12/90/20/527129020.db2.gz TUGHZLMNXAILBF-UHFFFAOYSA-N 0 0 484.478 6.413 10 0 JKAERN O=S(=O)(c1ccc(Cl)cc1)n1c2ccccc2nc1SCc1c(F)cccc1F ZINC000006180964 527272292 /nfs/dbraw/zinc/27/22/92/527272292.db2.gz GURBBFPHHLYSQY-UHFFFAOYSA-N 0 0 450.919 5.497 10 0 JKAERN O=C(Nc1cccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)c1)c1ccc(F)cc1F ZINC000037543887 527359188 /nfs/dbraw/zinc/35/91/88/527359188.db2.gz MZFUIZRUQBWDIM-UHFFFAOYSA-N 0 0 489.444 6.068 10 0 JKAERN O=c1c2ccccc2n2c(=S)sc(-c3ccc(F)cc3)c2n1Cc1ccc(Cl)cc1 ZINC000020378458 527463657 /nfs/dbraw/zinc/46/36/57/527463657.db2.gz HXYRLOGXCWSCJX-UHFFFAOYSA-N 0 0 452.963 6.553 10 0 JKAERN O=c1c2ccccc2n2c(=S)sc(-c3ccc(F)cc3)c2n1Cc1cccc(Cl)c1 ZINC000020378462 527464225 /nfs/dbraw/zinc/46/42/25/527464225.db2.gz KSQSXEMSKGBHNE-UHFFFAOYSA-N 0 0 452.963 6.553 10 0 JKAERN O=C(NCC1(c2ccccc2)CCCC1)[C@@H]1CC12CCN(C(=O)c1cc3cc(F)ccc3[nH]1)CC2 ZINC000012509270 527583933 /nfs/dbraw/zinc/58/39/33/527583933.db2.gz YPYJKJSOYSRNJD-QHCPKHFHSA-N 0 0 473.592 5.178 10 0 JKAERN O=C(/C=C\c1ccccc1)N[C@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl ZINC000033387662 527658174 /nfs/dbraw/zinc/65/81/74/527658174.db2.gz TVNBASWNLOIQML-BDJZEXMMSA-N 0 0 463.217 5.152 10 0 JKAERN C[C@H](CCC=C(CO)CO)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C ZINC000253589630 574421526 /nfs/dbraw/zinc/42/15/26/574421526.db2.gz JVGJXXNUVVQEIG-VECJKDGSSA-N 0 0 454.695 6.408 10 0 endogenous,in-man JKAERN C[C@H](CCC=C(CO)CO)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@@]12C ZINC000253589629 574421528 /nfs/dbraw/zinc/42/15/28/574421528.db2.gz JVGJXXNUVVQEIG-UODJMSAXSA-N 0 0 454.695 6.408 10 0 endogenous,in-man JKAERN O=[N+]([O-])C(/C(Cl)=C(/Cl)Br)=C(\SCc1ccccc1)N1CCCCC1 ZINC000001883416 554000370 /nfs/dbraw/zinc/00/03/70/554000370.db2.gz UXJUOHPLJXFOIT-VMNXYWKNSA-N 0 0 452.201 5.893 10 0 JKAERN O=C(CC1CCCCC1)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccc(F)cc1 ZINC000002456281 554222134 /nfs/dbraw/zinc/22/21/34/554222134.db2.gz CILVSIISHIGYJX-HSZRJFAPSA-N 0 0 459.359 5.429 10 0 JKAERN O=C(Nc1ccc2c(c1)OCO2)C(Nc1ccc2c(c1)OCO2)(c1ccccc1)c1ccccc1 ZINC000002736120 554319381 /nfs/dbraw/zinc/31/93/81/554319381.db2.gz DGXNCYDASYBMPI-UHFFFAOYSA-N 0 0 466.493 5.138 10 0 JKAERN CC(C)(c1ccccc1)c1ccc(OCC(=O)OCC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000003097298 554425735 /nfs/dbraw/zinc/42/57/35/554425735.db2.gz OBOSJYPPVNIRBJ-UHFFFAOYSA-N 0 0 464.561 6.484 10 0 JKAERN Cc1cccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)Nc4cccc(C)c4)cc3)cc2)c1 ZINC000003139509 554426623 /nfs/dbraw/zinc/42/66/23/554426623.db2.gz ZODBSNPKGGPSJX-UHFFFAOYSA-N 0 0 484.577 5.641 10 0 JKAERN Cc1ccccc1NC(=O)c1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3C)cc2)cc1 ZINC000003139490 554426692 /nfs/dbraw/zinc/42/66/92/554426692.db2.gz ZINJMUOZZBZGSC-UHFFFAOYSA-N 0 0 484.577 5.641 10 0 JKAERN O=[N+]([O-])C(C(Cl)=C(Cl)Br)=C(NCc1ccccc1)NCc1ccccc1 ZINC000003171313 554428333 /nfs/dbraw/zinc/42/83/33/554428333.db2.gz SJEOEGOQJTZXCJ-BMRADRMJSA-N 0 0 457.155 5.053 10 0 JKAERN C[C@@H]([C@H]1OC(C)(C)[C@@H](O)[C@H]1O)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000003978153 554472241 /nfs/dbraw/zinc/47/22/41/554472241.db2.gz QVEUBDDZMCFHNJ-BZXSMNKYSA-N 0 0 472.710 5.696 10 0 biogenic JKAERN COc1ccc(-c2cs/c(=N/c3ccccc3OC)n2CCc2c[nH]c3cc(F)ccc23)cc1 ZINC000008771433 554671358 /nfs/dbraw/zinc/67/13/58/554671358.db2.gz YQOSOHYFBQDOTF-KDJFERLWSA-N 0 0 473.573 6.329 10 0 JKAERN COc1ccc(N2C(=O)CC[C@@H](C(=O)N[C@H]3CCC[C@@H](C)[C@H]3C)[C@H]2c2ccc(F)cc2)cc1 ZINC000009673083 555395990 /nfs/dbraw/zinc/39/59/90/555395990.db2.gz SLTJKXSRYZXGAJ-GVNBAPTHSA-N 0 0 452.570 5.260 10 0 JKAERN CCc1cccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(CCOC)[C@@H]2c2c[nH]c3ccccc32)c1 ZINC000009603075 555429226 /nfs/dbraw/zinc/42/92/26/555429226.db2.gz ZSXIJMZHIWPZQP-KAYWLYCHSA-N 0 0 467.569 5.296 10 0 JKAERN C[C@H]1[C@H](NC(=O)[C@]2(O)c3ccccc3NC(=O)N2c2ccc(Cl)c(Cl)c2)CCC[C@@H]1C ZINC000009836161 555541507 /nfs/dbraw/zinc/54/15/07/555541507.db2.gz HZIMLPBPKUYGTR-MEPMFARVSA-N 0 0 462.377 5.132 10 0 JKAERN O=C1[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc(Cl)cc3)N2C(=S)N1C1CCCCC1 ZINC000009972743 555572605 /nfs/dbraw/zinc/57/26/05/555572605.db2.gz AWTVDABNOMBANF-FYYLOGMGSA-N 0 0 450.007 5.597 10 0 JKAERN CCOc1cccc(CNCc2ccccc2Cl)c1OCc1ccc(Cl)cc1Cl ZINC000013717450 555594835 /nfs/dbraw/zinc/59/48/35/555594835.db2.gz JWASWHJCHDEPJP-UHFFFAOYSA-N 0 0 450.793 6.914 10 0 JKAERN CCOc1cccc(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OCc1ccccc1Cl ZINC000013729841 555602841 /nfs/dbraw/zinc/60/28/41/555602841.db2.gz QMUJFARRDFYJRM-XMMPIXPASA-N 0 0 478.976 5.585 10 0 JKAERN Clc1ccccc1CNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013730645 555603498 /nfs/dbraw/zinc/60/34/98/555603498.db2.gz CHEMQBQMLHNTPP-UHFFFAOYSA-N 0 0 455.577 6.415 10 0 JKAERN C[C@H](NC(=O)c1ccccc1C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 ZINC000013986868 555667020 /nfs/dbraw/zinc/66/70/20/555667020.db2.gz CTOYAMIQUPFSJL-OSTPYRTPSA-N 0 0 488.716 6.356 10 0 JKAERN CCOc1ccc(CCNC(=S)N(Cc2cccnc2)C[C@H]2CC=CCC2)c(OCC)c1 ZINC000020176144 555681878 /nfs/dbraw/zinc/68/18/78/555681878.db2.gz UHGZNIRYRMKLOJ-NRFANRHFSA-N 0 0 453.652 5.155 10 0 JKAERN CCOc1ccccc1CN(CCCN1CCOCC1)C(=S)Nc1cc(Cl)ccc1Cl ZINC000020190124 555691210 /nfs/dbraw/zinc/69/12/10/555691210.db2.gz SOHQVMLHBMSNCM-UHFFFAOYSA-N 0 0 482.477 5.313 10 0 JKAERN COC(=O)COc1ccc(-c2nnc(Nc3ccc(Br)cc3)c3ccccc32)cc1 ZINC000020220540 555717109 /nfs/dbraw/zinc/71/71/09/555717109.db2.gz MVIMEAYBBGPGFN-UHFFFAOYSA-N 0 0 464.319 5.355 10 0 JKAERN CC(=O)Nc1ccc(SCC(=O)N2N=C3/C(=C/c4ccco4)CCC[C@H]3[C@@H]2c2ccco2)cc1 ZINC000014166035 555718718 /nfs/dbraw/zinc/71/87/18/555718718.db2.gz BTJNBULSENHTKJ-NQDYECAUSA-N 0 0 475.570 5.746 10 0 JKAERN COc1cc(-c2noc(-c3ccc(CSc4nc5ccccc5o4)cc3)n2)cc(OC)c1OC ZINC000020228340 555719057 /nfs/dbraw/zinc/71/90/57/555719057.db2.gz GNJULSVAMVPHJA-UHFFFAOYSA-N 0 0 475.526 5.863 10 0 JKAERN COc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCOCCOc1ccccc1 ZINC000020228362 555719064 /nfs/dbraw/zinc/71/90/64/555719064.db2.gz QZZBTAOLCAOEIA-QGOAFFKASA-N 0 0 465.980 5.152 10 0 JKAERN COc1cc(Cl)cc(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OCc1ccccc1 ZINC000010475458 555719120 /nfs/dbraw/zinc/71/91/20/555719120.db2.gz CDVIRZYEJUAAAA-HSZRJFAPSA-N 0 0 464.949 5.194 10 0 JKAERN Cc1ccc(C)c(C(=O)COC(=O)c2cccc(N3C(=O)c4cc(Cl)c(Cl)cc4C3=O)c2)c1 ZINC000020356964 555787247 /nfs/dbraw/zinc/78/72/47/555787247.db2.gz UVTCSXGSYGVBMX-UHFFFAOYSA-N 0 0 482.319 5.451 10 0 JKAERN Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1C[C@@H](C)O[C@H](C)C1)CC[C@H](C(C)(C)C)C2 ZINC000020418414 555791119 /nfs/dbraw/zinc/79/11/19/555791119.db2.gz ITUODSANZHIIBD-QRVBRYPASA-N 0 0 468.663 5.709 10 0 JKAERN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2cccc(C(F)(F)F)c2)C1 ZINC000020467896 555791457 /nfs/dbraw/zinc/79/14/57/555791457.db2.gz NBYSZFASLRMJKX-AWEZNQCLSA-N 0 0 490.547 7.016 10 0 JKAERN FC(F)(F)c1ccc(NC(=S)N(Cc2ccccc2Cl)C[C@H]2CCCO2)cc1Cl ZINC000020494946 555791740 /nfs/dbraw/zinc/79/17/40/555791740.db2.gz WCVQLLJBXMHSRG-OAHLLOKOSA-N 0 0 463.352 6.390 10 0 JKAERN FC(F)(F)c1cc(Cl)ccc1NC(=S)N(Cc1ccccc1Cl)C[C@H]1CCCO1 ZINC000020494956 555791742 /nfs/dbraw/zinc/79/17/42/555791742.db2.gz XPMSNLVHJIZEGM-OAHLLOKOSA-N 0 0 463.352 6.390 10 0 JKAERN S=C(Nc1ccc(Cl)c(Cl)c1)N(CCCN1CCOCC1)Cc1ccccc1Cl ZINC000020494963 555791745 /nfs/dbraw/zinc/79/17/45/555791745.db2.gz BJQWWUJFPHIQBY-UHFFFAOYSA-N 0 0 472.869 5.568 10 0 JKAERN O=C1c2cccc3c(Nc4ccccc4Cl)ccc(c32)C(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000020508172 555792098 /nfs/dbraw/zinc/79/20/98/555792098.db2.gz JRLIUAFHHLOHBE-UHFFFAOYSA-N 0 0 467.739 7.344 10 0 JKAERN O=C(c1ccc(C(=O)N2c3ccccc3[C@@H]3C=CC=C[C@H]32)cc1)n1c2ccccc2c2ccccc21 ZINC000020533923 555805867 /nfs/dbraw/zinc/80/58/67/555805867.db2.gz HRICFFMEUXTBOV-WNCULLNHSA-N 0 0 466.540 6.722 10 0 JKAERN C[C@H](NC(=O)c1c2c(sc1NC(=O)c1ccccc1)C[C@@H](C(C)(C)C)CC2)c1ccccc1 ZINC000020551373 555807230 /nfs/dbraw/zinc/80/72/30/555807230.db2.gz PZFICUMNZULVNL-RXVVDRJESA-N 0 0 460.643 6.642 10 0 JKAERN C[C@H](NC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@H](C(C)(C)C)C2)c1ccccc1 ZINC000020551380 555807496 /nfs/dbraw/zinc/80/74/96/555807496.db2.gz WVXBKLKMJXDOLZ-WMZOPIPTSA-N 0 0 466.672 6.704 10 0 JKAERN COc1cc(OC)cc(C(=O)N[C@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)c1 ZINC000011814453 555829498 /nfs/dbraw/zinc/82/94/98/555829498.db2.gz FPFYFWLHXIUTKX-XMMPIXPASA-N 0 0 494.661 5.219 10 0 JKAERN Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2c(F)ccc(F)c2F)CC1 ZINC000011840425 555833240 /nfs/dbraw/zinc/83/32/40/555833240.db2.gz XDNVEUSGJUOLOG-UHFFFAOYSA-N 0 0 488.513 5.951 10 0 JKAERN Cc1ccc(OCC(=O)N2CCC([C@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)cc1 ZINC000014994685 555842644 /nfs/dbraw/zinc/84/26/44/555842644.db2.gz ZTJUNXKBAMRWOF-VWLOTQADSA-N 0 0 476.642 5.057 10 0 JKAERN O=C(Cc1ccc(F)cc1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@H]1CCCO1 ZINC000011872111 555847580 /nfs/dbraw/zinc/84/75/80/555847580.db2.gz RWJOWFNKFASQGP-AREMUKBSSA-N 0 0 465.540 5.337 10 0 JKAERN COc1ccc(CN(Cc2cc3cc4c(cc3nc2N(C)C)CCC4)C(=O)c2cccs2)cc1 ZINC000011909305 555856341 /nfs/dbraw/zinc/85/63/41/555856341.db2.gz VFEZFRSUXYXAEB-UHFFFAOYSA-N 0 0 471.626 5.702 10 0 JKAERN CC(C)c1[nH]c(=O)nc(-c2ccc(F)cc2)c1C=C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1 ZINC000022053757 555866923 /nfs/dbraw/zinc/86/69/23/555866923.db2.gz IZKGAXBYZXUXBA-OKLSWEBGSA-N 0 0 486.584 5.355 10 0 in-vitro JKAERN COC(=O)c1sc2nc(CN(C)[C@@H](C)c3ccon3)ccc2c1NC(=O)/C=C/c1cccc(F)c1 ZINC000015068039 555867857 /nfs/dbraw/zinc/86/78/57/555867857.db2.gz LKLRXCJEAXKXDW-VSGCLNPGSA-N 0 0 494.548 5.055 10 0 JKAERN COC(=O)c1sc2nc(CN(C)[C@H](C)c3ccon3)ccc2c1NC(=O)/C=C/c1cccc(F)c1 ZINC000015068040 555867938 /nfs/dbraw/zinc/86/79/38/555867938.db2.gz LKLRXCJEAXKXDW-JOZWUWCOSA-N 0 0 494.548 5.055 10 0 JKAERN O=C(OCc1ccccc1)[C@H]1CCC(=O)N1C1(c2ccccc2)c2ccccc2-c2ccccc21 ZINC000022065535 555869039 /nfs/dbraw/zinc/86/90/39/555869039.db2.gz KCKHRODMFLFGEE-MUUNZHRXSA-N 0 0 459.545 5.693 10 0 in-vitro JKAERN Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)CCc4ccc(C)cc4)c(C)o3)c2)s1 ZINC000011963730 555870612 /nfs/dbraw/zinc/87/06/12/555870612.db2.gz RSUOPWGGCVORQS-UHFFFAOYSA-N 0 0 473.598 5.830 10 0 JKAERN O=C(CC1CCCC1)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1 ZINC000012122020 555909349 /nfs/dbraw/zinc/90/93/49/555909349.db2.gz JWHVXVUOKYTZFA-QFIPXVFZSA-N 0 0 477.626 6.037 10 0 JKAERN Cc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc4c(c3)OCO4)c(-c3cccs3)nc2c1 ZINC000012129986 555911376 /nfs/dbraw/zinc/91/13/76/555911376.db2.gz AKUKCEJTKLRQTD-QFIPXVFZSA-N 0 0 486.593 5.822 10 0 JKAERN COc1ccc(-c2nc3cc(C)ccc3cc2CN(C(=O)c2cncs2)C2CC2)cc1OC ZINC000012190220 555937184 /nfs/dbraw/zinc/93/71/84/555937184.db2.gz NPOMEXLAWNERJC-UHFFFAOYSA-N 0 0 459.571 5.489 10 0 JKAERN Cc1ccccc1-c1cc2c(c(O[C@H]3CCOC3)c1)OCCN(C(=O)c1ccc3ccccc3n1)C2 ZINC000012193100 555939980 /nfs/dbraw/zinc/93/99/80/555939980.db2.gz MSDBNIIWVLOVIL-DEOSSOPVSA-N 0 0 480.564 5.413 10 0 JKAERN O=C(c1ccc(Br)cc1)N(C(=O)c1ccc(Br)cc1)c1ccccn1 ZINC000015776330 555995947 /nfs/dbraw/zinc/99/59/47/555995947.db2.gz FHFBWLMXZHSQCZ-UHFFFAOYSA-N 0 0 460.125 5.094 10 0 JKAERN CC(=O)O[C@@H](C(=O)N1CCC(c2nc(-c3c(Cl)cccc3Cl)no2)CC1)c1ccccc1 ZINC000023433038 556056647 /nfs/dbraw/zinc/05/66/47/556056647.db2.gz SQPJQXSJFRFZGX-HXUWFJFHSA-N 0 0 474.344 5.054 10 0 JKAERN CCOC(=O)c1ccc2c(c1)nc(SCc1ccccc1Br)n2Cc1ccccn1 ZINC000025147204 556185803 /nfs/dbraw/zinc/18/58/03/556185803.db2.gz XBQOKPLLYWTKLT-UHFFFAOYSA-N 0 0 482.403 5.711 10 0 JKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@H]3C4=C(CS3(=O)=O)CC[C@H](O)C4)CCC[C@@]21C ZINC000026522830 556255418 /nfs/dbraw/zinc/25/54/18/556255418.db2.gz LYTLCKCMCADGOA-SFMWDCSLSA-N 0 0 460.724 6.252 10 0 JKAERN CC(C)(C)N(Cc1ccccc1)C(=O)CCCCCN1C(=O)/C(=C\c2ccccc2)SC1=S ZINC000026779757 556261758 /nfs/dbraw/zinc/26/17/58/556261758.db2.gz AMGMNRPHSRCDAE-FCDQGJHFSA-N 0 0 480.699 6.276 10 0 JKAERN COC(=O)/C=C/c1cccc(N(Cc2ccc(-c3ccc4c(c3)OCO4)cc2)C(=O)C2CCCCC2)c1 ZINC000028468546 556334127 /nfs/dbraw/zinc/33/41/27/556334127.db2.gz KHSMMANSTJCCLG-SFQUDFHCSA-N 0 0 497.591 6.382 10 0 JKAERN C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C ZINC000028646776 556338567 /nfs/dbraw/zinc/33/85/67/556338567.db2.gz BKRIPHYESIGPJC-LEDYUWLESA-N 0 0 460.743 6.335 10 0 JKAERN CC(C)(O)[C@@H]1OC[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)C[C@H]1O ZINC000254094673 560037405 /nfs/dbraw/zinc/03/74/05/560037405.db2.gz YHJGJKRPDMVIKU-VZCBLSBOSA-N 0 0 474.726 5.489 10 0 JKAERN COc1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)Nc4ccc(F)cc4)C=C3C)nc2c1 ZINC000077262120 560046719 /nfs/dbraw/zinc/04/67/19/560046719.db2.gz MELGQSUQKQTNHJ-YDHSSHFGSA-N 0 0 464.585 5.929 10 0 biogenic JKAERN CC1(C)[C@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)CC3=CC[C@@H]12 ZINC000033830999 560088571 /nfs/dbraw/zinc/08/85/71/560088571.db2.gz VYUNCIDAMBNEFU-CLLDTJQCSA-N 0 0 458.727 6.112 10 0 biogenic,in-vitro JKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](OC(=O)c5ccccc5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000004655350 560199628 /nfs/dbraw/zinc/19/96/28/560199628.db2.gz IHOQNBAZWVTKFK-BVBBTSNESA-N 0 0 488.756 9.174 10 0 in-vitro JKAERN CCC(/C=C/[C@H]1CC=CC(=O)O1)=C/[C@H](C)C/C=C/C(C)=C/[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)CC ZINC000006010338 562936389 /nfs/dbraw/zinc/93/63/89/562936389.db2.gz QPJTWGLLJWBDQW-KMMMXHTBSA-N 0 0 456.667 6.528 10 0 in-vitro JKAERN O=C(Nc1ccc(Cl)c(Cl)c1)N1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccc(Cl)cc1 ZINC000006041181 562936600 /nfs/dbraw/zinc/93/66/00/562936600.db2.gz QJXKUMIIQCDARM-AUSIDOKSSA-N 0 0 470.787 7.202 10 0 JKAERN COC(=O)C1=C(C)N(c2ccc(N(C)C)cc2)C(C)=C(C(=O)OC)C1c1ccc(Br)cc1 ZINC000006077242 562936857 /nfs/dbraw/zinc/93/68/57/562936857.db2.gz AHAQYVYQLWTMJY-UHFFFAOYSA-N 0 0 499.405 5.013 10 0 JKAERN Cc1cc(Br)cc(C)c1NC(=O)c1ccc2[nH]c(=NC(=O)OC(C)(C)C)sc2c1 ZINC000013533854 562972453 /nfs/dbraw/zinc/97/24/53/562972453.db2.gz LSMVVLORUAYUFU-UHFFFAOYSA-N 0 0 476.396 6.275 10 0 JKAERN CCC[C@H]1Cc2cc(OCc3cccc(CSc4ccncc4)c3)c(Cl)c(Cl)c2C1=O ZINC000013979107 563005111 /nfs/dbraw/zinc/00/51/11/563005111.db2.gz BBGQXRGCVLXCQO-SFHVURJKSA-N 0 0 472.437 7.415 10 0 JKAERN CCCNc1nccc(-c2c(-c3ccc(F)cc3)nc3n2[C@H](COCc2ccc(OC)cc2)CC3)n1 ZINC000013985862 563005386 /nfs/dbraw/zinc/00/53/86/563005386.db2.gz HYYRJELYMNIRGB-QFIPXVFZSA-N 0 0 487.579 5.681 10 0 JKAERN O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(SC(F)(F)C(F)F)cc1Cl ZINC000031500128 563108219 /nfs/dbraw/zinc/10/82/19/563108219.db2.gz WOBTYJNPZFIMHV-UHFFFAOYSA-N 0 0 477.213 6.184 10 0 JKAERN CC(C)Cc1ccc([C@H](C)C(=O)OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000031555620 563108425 /nfs/dbraw/zinc/10/84/25/563108425.db2.gz ROZHWGHNJMGUJH-FQEVSTJZSA-N 0 0 462.556 5.373 10 0 in-man JKAERN C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C ZINC000032035973 563109432 /nfs/dbraw/zinc/10/94/32/563109432.db2.gz BLTRPNNWBNKAEH-LCWRUPSGSA-N 0 0 458.727 6.421 10 0 JKAERN O=C1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2OCCN1CC(F)(F)F ZINC000038347748 563133962 /nfs/dbraw/zinc/13/39/62/563133962.db2.gz KKPYTUCEBYOWNU-UHFFFAOYSA-N 0 0 456.251 5.243 10 0 JKAERN O=C1CS[C@@H](c2c(Br)cccc2Br)N1c1cccc(C(F)(F)F)n1 ZINC000040402057 563139567 /nfs/dbraw/zinc/13/95/67/563139567.db2.gz BTASPJGFQPWKSU-AWEZNQCLSA-N 0 0 482.119 5.404 10 0 JKAERN Cc1c(C(=O)[N-]C(=O)C(C)(C)[NH+](C)C)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 ZINC000040425246 563143093 /nfs/dbraw/zinc/14/30/93/563143093.db2.gz RZFOQCSWONKABC-UHFFFAOYSA-N 0 0 493.822 5.405 10 0 JKAERN COc1cc2nccc(Oc3ccc4c(NC(=O)c5cccc(C)c5)nn(C)c4c3)c2cc1OC ZINC000040866828 563151189 /nfs/dbraw/zinc/15/11/89/563151189.db2.gz BZVGJBKNGHLTGD-UHFFFAOYSA-N 0 0 468.513 5.492 10 0 JKAERN COc1ccc(C(=O)Nc2nn(C)c3cc(Oc4ccnc5cc(OC)c(OC)cc54)ccc23)cc1 ZINC000040872620 563151520 /nfs/dbraw/zinc/15/15/20/563151520.db2.gz MHZUUZIKUOLVOY-UHFFFAOYSA-N 0 0 484.512 5.192 10 0 JKAERN COc1cc2nccc(Oc3ccc4c(cccc4NC(=O)c4ccc(C)cc4)c3)c2cc1OC ZINC000040917837 563156004 /nfs/dbraw/zinc/15/60/04/563156004.db2.gz OIVYXMPZXMAYEB-UHFFFAOYSA-N 0 0 464.521 6.758 10 0 JKAERN CSc1ccc(Nc2[nH+]c3cc(C(=O)[O-])ccc3n2Cc2ccccc2C(F)(F)F)cc1 ZINC000043074674 563166613 /nfs/dbraw/zinc/16/66/13/563166613.db2.gz ZXLCWBVSUWKBBU-UHFFFAOYSA-N 0 0 457.477 6.267 10 0 JKAERN CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2CCCc2ccc(C(=O)OCCO)s2)cc1 ZINC000043197496 563168421 /nfs/dbraw/zinc/16/84/21/563168421.db2.gz VTFVKRFGCDQSBY-REWPJTCUSA-N 0 0 473.635 5.029 10 0 in-man JKAERN CC(C)(C(=O)Nc1nncs1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1 ZINC000043465535 563170107 /nfs/dbraw/zinc/17/01/07/563170107.db2.gz XFFATDFCPKLQRT-QHCPKHFHSA-N 0 0 471.561 5.813 10 0 JKAERN CC1=C(C(=O)Nc2ccccc2)C(c2c(Cl)cccc2Cl)C(C(=O)Nc2ccccc2)=C(C)N1 ZINC000033782329 569634758 /nfs/dbraw/zinc/63/47/58/569634758.db2.gz LBLSSLZTVAZCSF-UHFFFAOYSA-N 0 0 492.406 6.506 10 0 JKAERN C/C=C(/C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)C[C@H](C)[C@@H]1C)OCO3 ZINC000033842479 569636212 /nfs/dbraw/zinc/63/62/12/569636212.db2.gz PZUDCPSZWPLXKT-GGECRKIHSA-N 0 0 498.572 5.496 10 0 biogenic JKAERN Cc1ccc(C(=O)CC(=CC(=C2SC(=S)NC2=O)c2ccc(C)cc2)c2ccccc2)cc1 ZINC000033863661 569636606 /nfs/dbraw/zinc/63/66/06/569636606.db2.gz AXRZAHONIACUAZ-ODRMNHSDSA-N 0 0 469.631 7.359 10 0 JKAERN c1csc(-c2ccc(N(c3ccc(-c4cccs4)cc3)c3ccc(-c4cccs4)cc3)cc2)c1 ZINC000034528949 569640223 /nfs/dbraw/zinc/64/02/23/569640223.db2.gz DXPFPUHRRPAXAO-UHFFFAOYSA-N 0 0 491.706 10.342 10 0 JKAERN COc1ccc(NC(=O)[C@H]2C[C@H](c3ccccc3)CN(C(=O)Nc3ccccc3F)C2)cc1OC ZINC000034732489 569653509 /nfs/dbraw/zinc/65/35/09/569653509.db2.gz SKSUZTGECFDZPO-PMACEKPBSA-N 0 0 477.536 5.119 10 0 JKAERN COc1ccc(NC(=O)[C@H]2C[C@@H](c3ccccc3)CN(C(=O)Nc3ccccc3F)C2)cc1OC ZINC000034732495 569653512 /nfs/dbraw/zinc/65/35/12/569653512.db2.gz SKSUZTGECFDZPO-UXHICEINSA-N 0 0 477.536 5.119 10 0 JKAERN COc1ccc2c(c1)Oc1ccc(C(F)(F)F)cc1N=C2N1CCN(C(=O)C(C)(C)C)CC1 ZINC000034812991 569662051 /nfs/dbraw/zinc/66/20/51/569662051.db2.gz UMZOLVNFFDLNKS-UHFFFAOYSA-N 0 0 461.484 5.088 10 0 JKAERN COc1ccc(N2C(=O)CC[C@@H](C(=O)N[C@@H]3CCC[C@H](C)[C@H]3C)[C@H]2c2ccc(F)cc2)cc1 ZINC000034858200 569667613 /nfs/dbraw/zinc/66/76/13/569667613.db2.gz SLTJKXSRYZXGAJ-RHRZQWJXSA-N 0 0 452.570 5.260 10 0 JKAERN CCOc1ccc(NC(=O)N2CCC[C@H]2c2nc3cc(-c4ccc(OC)cc4)ccc3o2)cc1 ZINC000034908623 569671177 /nfs/dbraw/zinc/67/11/77/569671177.db2.gz BZVCMDUZNLWCSA-DEOSSOPVSA-N 0 0 457.530 6.271 10 0 JKAERN O=C(CSC1=N/C(=C\c2ccc(Cl)cc2Cl)C(=O)N1c1ccccc1)NCc1ccccc1 ZINC000035148187 569676149 /nfs/dbraw/zinc/67/61/49/569676149.db2.gz LMHYKDUTPZJZDG-XKZIYDEJSA-N 0 0 496.419 5.787 10 0 JKAERN O=C(CCc1ccccc1)N(CCc1csc2nc(-c3ccccc3)cn12)Cc1ccccc1 ZINC000035526147 569698697 /nfs/dbraw/zinc/69/86/97/569698697.db2.gz OYZMMROIJOABNB-UHFFFAOYSA-N 0 0 465.622 6.267 10 0 JKAERN C[C@@H](CC(=O)[C@@H]1OC1(C)C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000072124782 569699722 /nfs/dbraw/zinc/69/97/22/569699722.db2.gz LLEVBDQGRCWBIO-QUWLECNASA-N 0 0 454.695 6.933 10 0 biogenic,in-vitro JKAERN CC(=O)O[C@H](CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(O)cc1)c1ccc(F)cc1 ZINC000077270119 569705265 /nfs/dbraw/zinc/70/52/65/569705265.db2.gz HFQRXXWTCQBULQ-UBFVSLLYSA-N 0 0 451.469 5.459 10 0 in-vitro JKAERN FC(F)(F)c1cc(N2N=N[C@H]3[C@@H]4C[C@@H]([C@H]5CCC[C@H]45)[C@@]32N2CCOCC2)cc(C(F)(F)F)c1 ZINC000035613155 569705397 /nfs/dbraw/zinc/70/53/97/569705397.db2.gz SYYXOZXRKZQNOP-MJUPKGCFSA-N 0 0 474.449 5.375 10 0 JKAERN CO[C@H]1O[C@H](COCc2ccc(Cl)cc2Cl)[C@@H](O)[C@H]1OCc1ccc(Cl)cc1Cl ZINC000077302660 569705687 /nfs/dbraw/zinc/70/56/87/569705687.db2.gz DCSASUHYUNVYBF-WTGUMLROSA-N 0 0 482.187 5.134 10 0 in-vitro JKAERN CC[C@H](C)[C@H](NC(=O)Nc1cccc(OC)c1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1 ZINC000035725186 569708635 /nfs/dbraw/zinc/70/86/35/569708635.db2.gz GOSAOEULOCUYIR-UGSOOPFHSA-N 0 0 473.986 5.042 10 0 JKAERN CC1(C)CC(=O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000085559653 569710974 /nfs/dbraw/zinc/71/09/74/569710974.db2.gz AKFPPARWAOGYCP-QMTZRBPCSA-N 0 0 454.695 6.529 10 0 biogenic JKAERN 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9.520 10 0 JKAERN COC(=O)c1cc(NC(=O)N(c2ccccc2)c2ccccc2)c2c(Cl)cc(Cl)cc2n1 ZINC000089456459 569718409 /nfs/dbraw/zinc/71/84/09/569718409.db2.gz CSLVKWLBXNGUBA-UHFFFAOYSA-N 0 0 466.324 6.698 10 0 JKAERN C[C@H]1Oc2ccc(NC(=O)c3cccc(F)c3)cc2CN(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000035873310 569719699 /nfs/dbraw/zinc/71/96/99/569719699.db2.gz HGNFQUYHCPTDFI-OAHLLOKOSA-N 0 0 472.438 5.407 10 0 JKAERN CC[C@@H]1Oc2ccc(NC(=O)OCc3ccccc3)cc2CN(Cc2cccc(OC)c2)C1=O ZINC000035909243 569724542 /nfs/dbraw/zinc/72/45/42/569724542.db2.gz ZDVNFRGDUFTPJP-DEOSSOPVSA-N 0 0 460.530 5.144 10 0 JKAERN CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ccc(-c4ccc(Cl)cc4)cc32)c1F ZINC000095912919 569729396 /nfs/dbraw/zinc/72/93/96/569729396.db2.gz OJYYYCPFHJXIOC-UHFFFAOYSA-N 0 0 488.943 6.149 10 0 JKAERN COC(=O)[C@]1(C)[C@@H]2CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@H]3[C@@]2(C)CC[C@@H]1O ZINC000096023726 569731990 /nfs/dbraw/zinc/73/19/90/569731990.db2.gz YJCLBMDGUOAHFA-BUWPLOKVSA-N 0 0 486.737 6.293 10 0 biogenic JKAERN CN(C)c1ccc(NC(=O)C2CC2)cc1CN(Cc1ccc(F)cc1)C(=O)Nc1cccc(F)c1 ZINC000035947459 569734557 /nfs/dbraw/zinc/73/45/57/569734557.db2.gz RGYQABMYOSPOQV-UHFFFAOYSA-N 0 0 478.543 5.614 10 0 JKAERN CCCCC/C=C/C/C=C/C[C@H](C[C@@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H](NC=O)[C@@H](C)CC ZINC000096125892 569736276 /nfs/dbraw/zinc/73/62/76/569736276.db2.gz JRUFOFIHYXDKPU-PDFZSHCPSA-N 0 0 491.713 6.434 10 0 JKAERN COCCN(Cc1c(-c2ccccc2)nn(-c2ccc(F)cc2)c1N(C)C)C(=O)c1ccccc1 ZINC000035969890 569739000 /nfs/dbraw/zinc/73/90/00/569739000.db2.gz TWANAZQTHNGNIV-UHFFFAOYSA-N 0 0 472.564 5.033 10 0 JKAERN CCCNC(=O)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@@H]1CCCO1 ZINC000035978466 569741395 /nfs/dbraw/zinc/74/13/95/569741395.db2.gz HCSPBQOCFGDGPT-QFIPXVFZSA-N 0 0 478.593 5.082 10 0 JKAERN Cn1nc(-c2ccccc2)c(CN(C[C@H]2CCCO2)C(=O)NC(C)(C)C)c1Oc1ccccc1 ZINC000035978854 569741649 /nfs/dbraw/zinc/74/16/49/569741649.db2.gz NXSRCHRVQUHHRD-JOCHJYFZSA-N 0 0 462.594 5.369 10 0 JKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2/C(=C\[C@@H]3C4=C(CS3(=O)=O)CC[C@H](O)C4)CCC[C@]12C ZINC000100030947 569751528 /nfs/dbraw/zinc/75/15/28/569751528.db2.gz LYTLCKCMCADGOA-VTGNNFPISA-N 0 0 460.724 6.252 10 0 JKAERN CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)c1O ZINC000101151209 569784770 /nfs/dbraw/zinc/78/47/70/569784770.db2.gz WPROLIAXVJPKCX-XBPZWBIKSA-N 0 0 492.612 6.959 10 0 biogenic JKAERN COCCOc1nc(-c2ccc(Cl)c(Cl)c2)n(-c2cccc(NC(=O)CC(C)C)c2)n1 ZINC000037385397 569786157 /nfs/dbraw/zinc/78/61/57/569786157.db2.gz GDHYRMJNIYTPPW-UHFFFAOYSA-N 0 0 463.365 5.251 10 0 JKAERN CC[C@@H](C)N(Cc1ccccc1OS(=O)(=O)c1ccc(F)cc1)C(=O)c1ccccc1F ZINC000037400601 569788132 /nfs/dbraw/zinc/78/81/32/569788132.db2.gz USHFTQSAYBMHFG-QGZVFWFLSA-N 0 0 459.514 5.173 10 0 JKAERN COc1ccc2c(c1)sc1nc(-c3ccc(C)cc3)c(CN3CCN(C(=O)CC(C)(C)C)CC3)n21 ZINC000037420138 569788493 /nfs/dbraw/zinc/78/84/93/569788493.db2.gz KDKHSPOVDWUKMK-UHFFFAOYSA-N 0 0 490.673 5.613 10 0 JKAERN Cc1s/c(=N\C(=O)c2ccc(Cl)cc2Cl)n(Cc2ccccc2C(=O)NC(C)C)c1C ZINC000037428023 569789799 /nfs/dbraw/zinc/78/97/99/569789799.db2.gz OGGWEYCFYHUPMB-VYIQYICTSA-N 0 0 476.429 5.401 10 0 JKAERN O=C(NCc1cccnc1)c1cc2sc(Br)cc2n1Cc1ccc(F)cc1F ZINC000037542724 569793906 /nfs/dbraw/zinc/79/39/06/569793906.db2.gz CITDPDZOBABYLI-UHFFFAOYSA-N 0 0 462.319 5.117 10 0 JKAERN CCN(C)C(=O)Cc1ccc(N(Cc2ccc(C(F)(F)F)cc2)C(=O)c2ccccc2C)cc1 ZINC000037557413 569795355 /nfs/dbraw/zinc/79/53/55/569795355.db2.gz VZFMKFGWBVXCRX-UHFFFAOYSA-N 0 0 468.519 5.882 10 0 JKAERN COC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@H]3CCCc4ccccc43)N2[C@@H]1c1ccccc1 ZINC000101398806 569796355 /nfs/dbraw/zinc/79/63/55/569796355.db2.gz WVFLGQPZMJXEDW-WIOPSUGQSA-N 0 0 473.598 5.018 10 0 JKAERN CCC(=O)N1CCc2ccc(O[C@@H](CC)C(=O)N(C)Cc3ccco3)cc2[C@H]1c1ccc(C)cc1 ZINC000037603097 569797761 /nfs/dbraw/zinc/79/77/61/569797761.db2.gz AOLSNIDRCUHSHI-XTEPFMGCSA-N 0 0 474.601 5.288 10 0 JKAERN Cc1nn(C)c(OC(=O)c2ccc(Cl)cc2Cl)c1C(=O)c1ccc(Cl)cc1Cl ZINC000039373674 569809510 /nfs/dbraw/zinc/80/95/10/569809510.db2.gz KEIQLDVJTBMBCX-UHFFFAOYSA-N 0 0 458.128 5.792 10 0 JKAERN CCOC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1Cc1ccc(OCc2ccccc2)cc1 ZINC000048522808 569846064 /nfs/dbraw/zinc/84/60/64/569846064.db2.gz PRAUYTCLXAZZGL-RUZDIDTESA-N 0 0 461.558 5.581 10 0 JKAERN CC(=C\c1ccccc1)/C=N\NC(=O)c1cc(C(=O)N/N=C\C(C)=C\c2ccccc2)c(C)nc1C ZINC000048524167 569846168 /nfs/dbraw/zinc/84/61/68/569846168.db2.gz KMKWLTQUAQNINI-UDQXTUOKSA-N 0 0 479.584 5.337 10 0 JKAERN C[C@]1(c2ccncc2)Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000048524605 569846176 /nfs/dbraw/zinc/84/61/76/569846176.db2.gz RQSNDFHZTMBCIX-AZGAKELHSA-N 0 0 460.364 6.958 10 0 JKAERN COc1cc(/C=C/C(=O)Nc2ccccc2Cl)c(Br)c(OC)c1Br ZINC000048534071 569846247 /nfs/dbraw/zinc/84/62/47/569846247.db2.gz DUGYSXFLTPDCAQ-BQYQJAHWSA-N 0 0 475.564 5.534 10 0 JKAERN COc1cccc(/C=C/C(=O)Nc2ccc(C)cc2C)c1OCc1ccc(Br)cc1 ZINC000048545181 569846306 /nfs/dbraw/zinc/84/63/06/569846306.db2.gz HDFZOEDEXYGFLL-GXDHUFHOSA-N 0 0 466.375 6.305 10 0 JKAERN COc1ccc(-c2ccc(C3C4=C(CC(C)(C)CC4=O)NC4=C3C(=O)CC(C)(C)C4)o2)cc1Cl ZINC000048544560 569846311 /nfs/dbraw/zinc/84/63/11/569846311.db2.gz YSAYHVHSXRABKI-UHFFFAOYSA-N 0 0 480.004 6.582 10 0 JKAERN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000048534257 569846314 /nfs/dbraw/zinc/84/63/14/569846314.db2.gz GRTIERHKYSOQBP-UHFFFAOYSA-N 0 0 464.345 5.614 10 0 JKAERN COc1cc(C=C2C(=O)NC(=S)N2C=C(C#N)C(=O)c2ccc3ccccc3c2)cc(OC)c1OC ZINC000048547843 569846468 /nfs/dbraw/zinc/84/64/68/569846468.db2.gz VKDCNTBIOLEJRQ-NNDQNKQOSA-N 0 0 499.548 5.054 10 0 JKAERN CC(C)(C)OC(=O)N1CCN(c2ccc([N+](=O)[O-])c(NCc3cccc(Br)c3)c2)CC1 ZINC000116992893 569862809 /nfs/dbraw/zinc/86/28/09/569862809.db2.gz SEEVNPSOCJOUIG-UHFFFAOYSA-N 0 0 491.386 5.027 10 0 JKAERN CCCCc1ccc(C(=O)Nc2cc(-c3ccc(Cl)cc3)nn2-c2ccc(Cl)cc2)cc1 ZINC000117211970 569862843 /nfs/dbraw/zinc/86/28/43/569862843.db2.gz YBESODXFBCCIIN-UHFFFAOYSA-N 0 0 464.396 7.441 10 0 JKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118920994 569863541 /nfs/dbraw/zinc/86/35/41/569863541.db2.gz YZLZRZONQINKEP-OHPSOFBHSA-N 0 0 496.698 8.892 10 0 JKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)C5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921012 569863555 /nfs/dbraw/zinc/86/35/55/569863555.db2.gz DCSACTDNUXVJIG-UABXWFCMSA-N 0 0 482.793 9.130 10 0 JKAERN CCC(=O)S[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921090 569863610 /nfs/dbraw/zinc/86/36/10/569863610.db2.gz BVGDXTQOLWBUFC-LERCQJJSSA-N 0 0 458.796 9.066 10 0 JKAERN C/C=C(\C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921073 569863625 /nfs/dbraw/zinc/86/36/25/569863625.db2.gz VYFQXKWTOYNGEK-YHYYNTFDSA-N 0 0 468.766 8.906 10 0 JKAERN CCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(CCCCCC)s4)s3)s2)s1 ZINC000138219808 569865717 /nfs/dbraw/zinc/86/57/17/569865717.db2.gz KGJQHEPGNCWZRN-UHFFFAOYSA-N 0 0 498.848 11.179 10 0 JKAERN Brc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)nc1-c1ccccn1 ZINC000140592392 569867461 /nfs/dbraw/zinc/86/74/61/569867461.db2.gz OIHOSMPKSJSWDE-UHFFFAOYSA-N 0 0 466.382 6.548 10 0 JKAERN C[C@@H]1CCC[C@@H](NC(=O)[C@@]2(O)c3ccccc3NC(=O)N2c2ccc(Cl)c(Cl)c2)[C@@H]1C ZINC000169691939 569871428 /nfs/dbraw/zinc/87/14/28/569871428.db2.gz HZIMLPBPKUYGTR-YMZAEZPUSA-N 0 0 462.377 5.132 10 0 JKAERN COc1ccc(N2CC(=O)N(c3ccc(C)c(C)c3)[C@H](/C(C)=C\c3ccccc3)C2=O)c(OC)c1 ZINC000208307271 569875270 /nfs/dbraw/zinc/87/52/70/569875270.db2.gz GUMGMKGWGQGHSV-USPYDQLOSA-N 0 0 470.569 5.173 10 0 JKAERN C/C(=C/c1ccccc1)[C@@H]1C(=O)N(c2ccccc2F)CC(=O)N1c1ccc(Br)cc1 ZINC000208306230 569875310 /nfs/dbraw/zinc/87/53/10/569875310.db2.gz QKGGPBNYEMOMTL-SFZZKXPISA-N 0 0 479.349 5.440 10 0 JKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2/C(=C\[C@@H]3C4=C(CS3(=O)=O)CC[C@@H](O)C4)CCC[C@]12C ZINC000253387365 570095293 /nfs/dbraw/zinc/09/52/93/570095293.db2.gz LYTLCKCMCADGOA-ULHGIQRPSA-N 0 0 460.724 6.252 10 0 JKAERN O=C(Nc1ccc(Br)cc1)c1ccc(C2=C(O)[C@@H]3CC(Cl)=CC[C@@H]3C2=O)cc1 ZINC000253495792 570100128 /nfs/dbraw/zinc/10/01/28/570100128.db2.gz QXVMWUASYUSIHD-IPMKNSEASA-N 0 0 458.739 5.086 10 0 JKAERN CC(=O)N1C[C@@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C ZINC000253527850 570102690 /nfs/dbraw/zinc/10/26/90/570102690.db2.gz JXAZKNVJWYDQJY-JTJKXWHZSA-N 0 0 455.683 5.546 10 0 JKAERN CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]4C(=O)CC5=C([C@H](C)[C@H](C)CC5)[C@@H]4C(=O)C[C@H]32)C1(C)C ZINC000253589965 570104017 /nfs/dbraw/zinc/10/40/17/570104017.db2.gz ONUHBTUAGMBZGW-PBWCHVTHSA-N 0 0 468.678 6.800 10 0 JKAERN CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](CCCC(C)C)C(C)=O)[C@]1(C)CC3 ZINC000253609391 570104527 /nfs/dbraw/zinc/10/45/27/570104527.db2.gz PJCKDDFJNJNDBQ-JOFMHNJUSA-N 0 0 498.792 8.699 10 0 JKAERN CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](OCc5ccccc5)[C@H](C(C)=O)[C@]4(C)CC[C@@H]32)C1 ZINC000253612205 570104733 /nfs/dbraw/zinc/10/47/33/570104733.db2.gz BRULHHMYAGHIAI-GIQGZGCTSA-N 0 0 464.646 6.281 10 0 JKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](Sc5nc(N)n[nH]5)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253618133 570105088 /nfs/dbraw/zinc/10/50/88/570105088.db2.gz SARJQHMIJPXLAL-LBJNDETHSA-N 0 0 484.798 7.889 10 0 JKAERN CCCC[C@@H](CC)C[C@]1(C[C@@H](CC)CCCC)c2ccccc2-c2ccc(Br)cc21 ZINC000256502675 570107143 /nfs/dbraw/zinc/10/71/43/570107143.db2.gz JAWAIXIROBPNSH-HVUMLAPRSA-N 0 0 469.551 9.929 10 0 JKAERN CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3C=C[C@]45OC(=O)[C@@]6(CC[C@@H](C)[C@H](C)[C@H]64)CC[C@@]5(C)[C@]3(C)CC[C@@H]2C1(C)C ZINC000261492128 570169991 /nfs/dbraw/zinc/16/99/91/570169991.db2.gz NCXOPROPMCEOMN-RRVOAMFBSA-N 0 0 496.732 7.111 10 0 biogenic JKAERN CC(C)(O)[C@@H]1CC[C@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]23C)CC[C@H](O)C5(C)C)CO1 ZINC000263616931 570173174 /nfs/dbraw/zinc/17/31/74/570173174.db2.gz LFVUQOXYVCRDLE-XHXOBAETSA-N 0 0 458.727 6.353 10 0 JKAERN CC1=CC[C@H]([C@@](C)(O)[C@H]2CC[C@@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)CC[C@]23C)OC1=O ZINC000299817741 570177725 /nfs/dbraw/zinc/17/77/25/570177725.db2.gz QZQNSZDOEZMGEJ-FMUSQQRGSA-N 0 0 480.645 5.740 10 0 biogenic JKAERN CC1(C)CC2=C3CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)C1 ZINC000031495353 571742694 /nfs/dbraw/zinc/74/26/94/571742694.db2.gz FAQHDLWADGCEMS-ZMNQYPNASA-N 0 0 458.727 6.256 10 0 endogenous,in-man JKAERN CC1(C)C[C@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3[C@@](C)(CO)[C@@H](O)CC[C@@]43C)[C@@H]2C1 ZINC000247952289 571854072 /nfs/dbraw/zinc/85/40/72/571854072.db2.gz YOQAQNKGFOLRGT-WALBYAKLSA-N 0 0 458.727 6.112 10 0 endogenous,in-man JKAERN CC[N+](CC)(CCCC(=N[O-])C(O)(c1ccccc1)c1ccccc1)Cc1ccccc1Cl ZINC000254600195 717170643 /nfs/dbraw/zinc/17/06/43/717170643.db2.gz FNLMVSHBXJWCCA-UHFFFAOYSA-O 0 0 466.045 6.243 10 0 JKAERN CC(C)=CCC[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC(=O)[C@H]5C(C)(C)C(=O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]12 ZINC000096023800 290691739 /nfs/dbraw/zinc/69/17/39/290691739.db2.gz TZPDGDWBWUZEAM-LPYLZKPHSA-N 0 0 466.662 6.238 10 0 biogenic JKAERN COC(C)(C)[C@@H](O)[C@H](O)C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000096023758 290705282 /nfs/dbraw/zinc/70/52/82/290705282.db2.gz OCURJKDUYAFAQG-PVZPVLANSA-N 0 0 488.753 6.334 10 0 biogenic JKAERN Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)c2ccc3c(c2)OCO3)C1 ZINC000008624158 291600415 /nfs/dbraw/zinc/60/04/15/291600415.db2.gz WUKQTOPVBMNLOC-VQIMIIECSA-N 0 0 469.463 5.079 10 0 JKAERN COc1ccc(C(=O)N(CCC(C)C)Cc2nc(C)c(C)n2Cc2ccccc2C)c(OC)c1 ZINC000001491879 194126060 /nfs/dbraw/zinc/12/60/60/194126060.db2.gz BFYLULHOYZNWPC-UHFFFAOYSA-N 0 0 463.622 5.562 10 0 JKAERN COc1ccc(C2N(c3ccc(Cl)cc3)CCN2c2ccc(Cl)cc2)cc1Br ZINC000001882122 194152198 /nfs/dbraw/zinc/15/21/98/194152198.db2.gz BWDZPULHGBNCNB-UHFFFAOYSA-N 0 0 478.217 6.790 10 0 JKAERN O=C(Nc1ccccc1C(F)(F)F)c1cccnc1C(=O)Nc1ccccc1C(F)(F)F ZINC000003030794 194212400 /nfs/dbraw/zinc/21/24/00/194212400.db2.gz COJITOSUSKHFLE-UHFFFAOYSA-N 0 0 453.342 5.624 10 0 JKAERN O=Cc1cc(Cc2ccc(OC(=O)c3ccccc3)c(C=O)c2)ccc1OC(=O)c1ccccc1 ZINC000003112377 194227017 /nfs/dbraw/zinc/22/70/17/194227017.db2.gz BSOPXYCYMXORHY-UHFFFAOYSA-N 0 0 464.473 5.341 10 0 JKAERN CC[C@@H](C)c1ccc(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3-c2ccccc2)cc1 ZINC000003294097 194269052 /nfs/dbraw/zinc/26/90/52/194269052.db2.gz UHOZKQZHXPDIHV-GOSISDBHSA-N 0 0 483.597 5.278 10 0 JKAERN COc1cc(C(=O)Nc2nc(-c3cc(F)ccc3F)cs2)ccc1OCc1c(C)noc1C ZINC000003373551 194306752 /nfs/dbraw/zinc/30/67/52/194306752.db2.gz ACEHIMUZSDMNOF-UHFFFAOYSA-N 0 0 471.485 5.533 10 0 JKAERN Cc1ccccc1-n1c2nnc(SCC(=O)Nc3ccc(C(C)(C)C)cc3)n2c2ccccc2c1=O ZINC000003364833 194302676 /nfs/dbraw/zinc/30/26/76/194302676.db2.gz ODWUAHMLUJXGQE-UHFFFAOYSA-N 0 0 497.624 5.370 10 0 JKAERN CC(C)(C)c1ccc2c(c1)[C@H]1c3ccc(C(C)(C)C)cc3[C@@H]2[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000004257989 194386155 /nfs/dbraw/zinc/38/61/55/194386155.db2.gz BFZFCKFTAADMPF-BIYDSLDMSA-N 0 0 498.066 7.332 10 0 JKAERN C[C@H]1[C@H](NC(=O)c2ccc3c(c2)N(Cc2c(F)cccc2Cl)C(=O)CS3)CCC[C@@H]1C ZINC000009673039 194878386 /nfs/dbraw/zinc/87/83/86/194878386.db2.gz BNNVGERQRLNNPS-BXTJHSDWSA-N 0 0 461.002 5.673 10 0 JKAERN CCN1CCN(c2c(Cl)cccc2NC(=O)[C@@H](C)Oc2ccc(Cl)cc2Cl)CC1 ZINC000009721060 194917451 /nfs/dbraw/zinc/91/74/51/194917451.db2.gz CTJBNNLIAACODX-CQSZACIVSA-N 0 0 456.801 5.195 10 0 JKAERN COc1cc2c(cc1OC)[C@H](C(=O)Nc1ccc(C)cc1Cl)[C@@H](c1ccccc1F)N(C)C2=O ZINC000009776855 194955107 /nfs/dbraw/zinc/95/51/07/194955107.db2.gz HHMXVCHEUBCNQM-BJKOFHAPSA-N 0 0 482.939 5.354 10 0 JKAERN CC[C@H](C)N(C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1cccc(C)c1C)[C@@H](C)CC ZINC000012609667 195053763 /nfs/dbraw/zinc/05/37/63/195053763.db2.gz XAQKZECNPFAGGF-OALUTQOASA-N 0 0 491.661 5.168 10 0 JKAERN COc1ccc2c(c1)[C@@H]1NC(=S)N(c3ccc(F)cc3)[C@](C)(O2)[C@@H]1C(=O)Nc1ccc(C)cc1C ZINC000020641498 195193411 /nfs/dbraw/zinc/19/34/11/195193411.db2.gz WASYRBPGYQTQPF-NLJOTIRTSA-N 0 0 491.588 5.250 10 0 JKAERN Cc1ccc(-c2nc3nc(-c4ccc(Br)cc4)cn3nc2-c2ccc(C)cc2)cc1 ZINC000020616442 195188203 /nfs/dbraw/zinc/18/82/03/195188203.db2.gz DHVZYAAEXUXQHG-UHFFFAOYSA-N 0 0 455.359 6.505 10 0 JKAERN CCOC(=O)[C@@H]1[C@@H]2NC(=S)N(c3cccc(C)c3C)[C@@]1(C)Oc1c(Cl)cc(Cl)cc12 ZINC000020641105 195192936 /nfs/dbraw/zinc/19/29/36/195192936.db2.gz HPZYSCSRCJYSQA-SVMVAKDDSA-N 0 0 465.402 5.334 10 0 JKAERN CCOc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020874749 195235670 /nfs/dbraw/zinc/23/56/70/195235670.db2.gz RPCLXFXQWYSHFM-UHFFFAOYSA-N 0 0 484.390 5.723 10 0 JKAERN O=C(Nc1ccc2nc(NC(=O)c3ccccc3)sc2c1)c1n[nH]c2c1CCc1ccccc1-2 ZINC000021152249 195283530 /nfs/dbraw/zinc/28/35/30/195283530.db2.gz DOYVHVBLLDUDHZ-UHFFFAOYSA-N 0 0 465.538 5.290 10 0 JKAERN [NH3+][C@H](CC(=O)[O-])[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1 ZINC000021301680 195293272 /nfs/dbraw/zinc/29/32/72/195293272.db2.gz OXEBLPITORULDN-VWNXMTODSA-N 0 0 470.352 5.235 10 0 JKAERN [NH3+][C@@H](CC(=O)[O-])[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1Cl ZINC000021302258 195293734 /nfs/dbraw/zinc/29/37/34/195293734.db2.gz UXMOVIIOTRVXOG-UPVQGACJSA-N 0 0 470.352 5.235 10 0 JKAERN [NH3+][C@@H](CC(=O)[O-])[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc2ccccc21 ZINC000021302188 195293779 /nfs/dbraw/zinc/29/37/79/195293779.db2.gz PTGDPMFUHMBYGC-XTEPFMGCSA-N 0 0 451.522 5.081 10 0 JKAERN Cc1[nH]c2ccc(NC(=O)c3ccccc3Cl)cc2c1[C@H](c1ccccn1)N1CCOCC1 ZINC000021805921 195323691 /nfs/dbraw/zinc/32/36/91/195323691.db2.gz UJHRMIBXSJBAAX-VWLOTQADSA-N 0 0 460.965 5.199 10 0 JKAERN CC(C)(C)c1ccc2oc(/C=C/c3ccc(/C=C\c4nc5cc(C(C)(C)C)ccc5o4)cc3)nc2c1 ZINC000095933160 129940343 /nfs/dbraw/zinc/94/03/43/129940343.db2.gz UNGZKPWANFSGJU-MJZABRMRSA-N 0 0 476.620 8.905 10 0 JKAERN Cc1ccc([C@H](CC(=O)C[C@H](c2ccc(C)cc2C)C2CCCCC2)C2CCCCC2)c(C)c1 ZINC000095933786 129940479 /nfs/dbraw/zinc/94/04/79/129940479.db2.gz DUFFQQQYSUIMAL-CZFRINIUSA-N 0 0 458.730 9.298 10 0 JKAERN O=C(c1cccc(C(F)(F)F)c1C1CCCCC1)c1cccc(C(F)(F)F)c1C1CCCCC1 ZINC000095933860 129940744 /nfs/dbraw/zinc/94/07/44/129940744.db2.gz RMULPFMEXDBEDO-UHFFFAOYSA-N 0 0 482.508 9.051 10 0 JKAERN CO[C@@H]1C=C2[C@@H]3CC(C)(C)CC[C@]3(C)CC[C@@]2(C)[C@]2(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]3(C)[C@@H]12 ZINC000096023858 129954029 /nfs/dbraw/zinc/95/40/29/129954029.db2.gz VKGXBRHZFJRMOC-BCZIGNCTSA-N 0 0 456.755 7.794 10 0 biogenic,in-vitro JKAERN Brc1ccccc1[C@H]1Oc2ccccc2[C@@H]2CC(c3ccc4c(c3)OCCO4)=NN21 ZINC000012500601 518226871 /nfs/dbraw/zinc/22/68/71/518226871.db2.gz RCDHDFASOVGSOV-GBXCKJPGSA-N 0 0 463.331 5.463 10 0 JKAERN CC(C)(C)OC(=O)N1CCC[C@@H](COc2nc3ccccc3n2Cc2c(Cl)cccc2Cl)C1 ZINC000095085417 518804934 /nfs/dbraw/zinc/80/49/34/518804934.db2.gz RYAMOHCLQGJBAG-QGZVFWFLSA-N 0 0 490.431 6.417 10 0 JKAERN CC(C)(C)OC(=O)N1CCC[C@@H](COc2nc3ccccc3n2Cc2cc(Cl)ccc2Cl)C1 ZINC000095085425 518805636 /nfs/dbraw/zinc/80/56/36/518805636.db2.gz PZRWKWISSLOKTL-QGZVFWFLSA-N 0 0 490.431 6.417 10 0 JKAERN CC(C)(C)OC(=O)N[C@@H]1CCN(c2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)C1 ZINC000095087231 518838496 /nfs/dbraw/zinc/83/84/96/518838496.db2.gz GQITZOONDYCFJK-QGZVFWFLSA-N 0 0 461.393 5.495 10 0 JKAERN CC(C)(C)[S@@](=O)N[C@@H]1CCCC[C@H]1NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000034962922 518987227 /nfs/dbraw/zinc/98/72/27/518987227.db2.gz WMIJNZVQFOPOBW-LELMWSPKSA-N 0 0 473.483 5.209 10 0 JKAERN CC(C)(C)c1ccc2c(c1)[C@H]1c3ccc(C(C)(C)C)cc3[C@@H]2[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000002030456 519054381 /nfs/dbraw/zinc/05/43/81/519054381.db2.gz BFZFCKFTAADMPF-HPQIJTKRSA-N 0 0 498.066 7.332 10 0 JKAERN CC(C)C(=O)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1)Cc1ccco1 ZINC000036115661 519451349 /nfs/dbraw/zinc/45/13/49/519451349.db2.gz SOAZDPSSVWTGPD-QFIPXVFZSA-N 0 0 487.021 5.184 10 0 JKAERN CC(C)CCCCCOC(=O)CCCCCCCCCCC(=O)OCCCCCC(C)C ZINC000044559750 519637883 /nfs/dbraw/zinc/63/78/83/519637883.db2.gz SKVONPNVOSXTBD-UHFFFAOYSA-N 0 0 454.736 8.407 10 0 JKAERN CC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)C(=O)[C@@H]1C[C@H]1c1ccccc1 ZINC000016486305 519709987 /nfs/dbraw/zinc/70/99/87/519709987.db2.gz PKTBVTJUNWRVJA-OARDWFSCSA-N 0 0 472.654 5.511 10 0 JKAERN CC(C)OCCCn1c2nnc(SCc3ccccc3Cl)n2c2ccc(Cl)cc2c1=O ZINC000033256520 519764999 /nfs/dbraw/zinc/76/49/99/519764999.db2.gz NGJJLUUPTGWFFZ-UHFFFAOYSA-N 0 0 477.417 5.458 10 0 JKAERN CCCC(=O)Nc1ccc([C@@H]2OC(=O)N(Cc3ccc(C)cc3)[C@H]2C(=O)N[C@@H](C)c2ccccc2)cc1 ZINC000036216953 519878749 /nfs/dbraw/zinc/87/87/49/519878749.db2.gz DBJPDGDBNPXOGG-TXQOIQMMSA-N 0 0 499.611 5.673 10 0 JKAERN CC(C)n1c(/C=C\[C@H](O)C[C@H](O)CC(=O)OC(C)(C)C)c(-c2ccc(F)cc2)c2ccccc21 ZINC000045329644 519917872 /nfs/dbraw/zinc/91/78/72/519917872.db2.gz USGKHYXJISAYPE-GANSAADPSA-N 0 0 467.581 5.885 10 0 JKAERN CCOC(=O)/C=C(\CC/C=C(/C)CC/C=C(\C)CCC=C(C)C)OP(=O)(OCC)OCC ZINC000090461053 520400291 /nfs/dbraw/zinc/40/02/91/520400291.db2.gz NUGFSECZJBXADK-FNZHIMSISA-N 0 0 470.587 7.831 10 0 JKAERN CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCCCC3)c2)C(=O)C[C@@H]1c1ccc(Cl)cc1 ZINC000016602423 520477748 /nfs/dbraw/zinc/47/77/48/520477748.db2.gz UHLLLJCUBKBYNC-XMMPIXPASA-N 0 0 495.019 5.319 10 0 JKAERN CCN(CC)C(=O)Cn1c2c(-c3ccccc3Cl)sc(=S)n2c2ccccc2c1=O ZINC000033255223 520501009 /nfs/dbraw/zinc/50/10/09/520501009.db2.gz NQVBCWMARUZCRS-UHFFFAOYSA-N 0 0 458.008 5.234 10 0 JKAERN CCCCNC(=O)Cn1c2c(-c3ccccc3Cl)sc(=S)n2c2ccccc2c1=O ZINC000021658234 520633535 /nfs/dbraw/zinc/63/35/35/520633535.db2.gz ZITHPUSIERVCBE-UHFFFAOYSA-N 0 0 458.008 5.282 10 0 JKAERN CCOC(=O)N1[C@@H]2CC[C@H]1CC(c1ccnc3c(-c4cccc5n[nH]cc54)c(-c4ccncc4)nn31)C2 ZINC000045320555 520972017 /nfs/dbraw/zinc/97/20/17/520972017.db2.gz NGWVISUMTZXJND-IHWFROFDSA-N 0 0 493.571 5.202 10 0 JKAERN CCOc1ccc2nc(N3CCC(C(=O)N4CC[C@H](c5cccc(Cl)c5)C4)CC3)nc(C)c2c1 ZINC000014995806 521300630 /nfs/dbraw/zinc/30/06/30/521300630.db2.gz OPZIZVQTMZVGOV-NRFANRHFSA-N 0 0 479.024 5.223 10 0 JKAERN CCCN(CC(=O)N(Cc1ccco1)Cc1ccc(F)cc1)C(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000033686319 521533854 /nfs/dbraw/zinc/53/38/54/521533854.db2.gz MYGFTCYBRMVWHG-UHFFFAOYSA-N 0 0 495.551 5.068 10 0 JKAERN COc1cc(-c2cc(N)n(-c3nc(-c4ccc(Br)cc4)cs3)n2)cc(OC)c1OC ZINC000033413683 521895692 /nfs/dbraw/zinc/89/56/92/521895692.db2.gz RHKCSRMXAYYUSR-UHFFFAOYSA-N 0 0 487.379 5.033 10 0 JKAERN CC[C@@H](C)N(CCC(=O)Nc1nnc(-c2ccc(Cl)cc2)s1)C(=O)c1ccccc1F ZINC000033604495 522084135 /nfs/dbraw/zinc/08/41/35/522084135.db2.gz DTRVCGVDEDLFIR-CQSZACIVSA-N 0 0 460.962 5.267 10 0 JKAERN CC[C@@H](C)NC(=O)Cn1c2c(-c3ccccc3Cl)sc(=S)n2c2ccccc2c1=O ZINC000021658217 522174308 /nfs/dbraw/zinc/17/43/08/522174308.db2.gz KMOWQUQPKNAICO-CYBMUJFWSA-N 0 0 458.008 5.280 10 0 JKAERN COC(=O)c1ccccc1NC(=O)N1CCOc2ccc(COCc3ccccc3Cl)cc2C1 ZINC000033170842 522277281 /nfs/dbraw/zinc/27/72/81/522277281.db2.gz PRMAYMWMOFUELC-UHFFFAOYSA-N 0 0 480.948 5.270 10 0 JKAERN COc1cc(C)ccc1Oc1cnn(C)c(=O)c1Nc1cccc(C(=O)N[C@H](C)c2ccccc2)c1 ZINC000036073190 522282704 /nfs/dbraw/zinc/28/27/04/522282704.db2.gz ZDBYGQBHUYNJTM-LJQANCHMSA-N 0 0 484.556 5.124 10 0 JKAERN CN(C)c1nc2cc(F)ccc2cc1CN(Cc1ccco1)C(=O)c1ccc(-n2cccn2)cc1 ZINC000014996305 522335016 /nfs/dbraw/zinc/33/50/16/522335016.db2.gz DUZMNTFGCWNWMB-UHFFFAOYSA-N 0 0 469.520 5.061 10 0 JKAERN COC(=O)c1sc2nc(CN(C)Cc3ccsc3)ccc2c1NC(=O)C1(c2ccccc2)CC1 ZINC000014981003 522432011 /nfs/dbraw/zinc/43/20/11/522432011.db2.gz BFMAQYYJXMOLGP-UHFFFAOYSA-N 0 0 491.638 5.447 10 0 JKAERN CCc1noc(C)c1C(=O)N1CCCC[C@@H]1C(=O)Nc1ccc(Oc2ccccc2F)cc1 ZINC000012429819 522827282 /nfs/dbraw/zinc/82/72/82/522827282.db2.gz MCFUEEWSZPZKER-OAQYLSRUSA-N 0 0 451.498 5.110 10 0 JKAERN CCc1noc(C)c1C(=O)N1CCCC[C@H]1C(=O)Nc1ccc(Oc2ccccc2F)cc1 ZINC000012429820 522828169 /nfs/dbraw/zinc/82/81/69/522828169.db2.gz MCFUEEWSZPZKER-NRFANRHFSA-N 0 0 451.498 5.110 10 0 JKAERN COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4ccc5ccccc5n4)c(C)o3)cc2)o1 ZINC000014882623 522966067 /nfs/dbraw/zinc/96/60/67/522966067.db2.gz XUROFXVQGIIPAW-UHFFFAOYSA-N 0 0 496.523 5.120 10 0 JKAERN CC[C@@H]1CCCCN1C(=O)Cn1c2c(-c3cccc(C)c3)sc(=S)n2c2ccccc2c1=O ZINC000020378666 523153945 /nfs/dbraw/zinc/15/39/45/523153945.db2.gz RHMUKAOHUUKAFP-LJQANCHMSA-N 0 0 477.655 5.812 10 0 JKAERN CC[C@@H]1CCCCN1C(=O)Cn1c2c(-c3ccc(C)cc3)sc(=S)n2c2ccccc2c1=O ZINC000020378622 523155572 /nfs/dbraw/zinc/15/55/72/523155572.db2.gz YCLNETQGMFEVEH-LJQANCHMSA-N 0 0 477.655 5.812 10 0 JKAERN COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)c3csc(C)n3)CC2)cc1OC ZINC000012246143 523228817 /nfs/dbraw/zinc/22/88/17/523228817.db2.gz YRCMAHZRPXUPGI-UHFFFAOYSA-N 0 0 480.565 5.102 10 0 JKAERN CCn1c2ccccc2c2cc(CN3CCc4c(c(C(=O)N(C)C)nn4CCC(F)(F)F)C3)ccc21 ZINC000014748245 523274387 /nfs/dbraw/zinc/27/43/87/523274387.db2.gz JJOUCQRLSUCBPE-UHFFFAOYSA-N 0 0 497.565 5.223 10 0 JKAERN CN(Cc1ccccc1)C(=O)Cc1cccc(N(Cc2ccccc2)C(=O)COc2ccccc2)c1 ZINC000037600415 523331704 /nfs/dbraw/zinc/33/17/04/523331704.db2.gz CFXYNXMNHBCVGC-UHFFFAOYSA-N 0 0 478.592 5.500 10 0 JKAERN CN(c1ccccc1)c1ccc(CN2CCOc3ccc([C@@H](O)c4cccnc4)cc3C2)cc1 ZINC000012454658 523654120 /nfs/dbraw/zinc/65/41/20/523654120.db2.gz DNAJDMVHJHSTNB-GDLZYMKVSA-N 0 0 451.570 5.326 10 0 JKAERN CN(c1ccccc1)c1ccc(CN2CCOc3ccc([C@H](O)c4cccnc4)cc3C2)cc1 ZINC000012454659 523655041 /nfs/dbraw/zinc/65/50/41/523655041.db2.gz DNAJDMVHJHSTNB-LJAQVGFWSA-N 0 0 451.570 5.326 10 0 JKAERN CN(c1nc2ccccc2n1Cc1ccc(Br)cc1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000095074402 523667352 /nfs/dbraw/zinc/66/73/52/523667352.db2.gz KJPNLORTIADZFB-HXUWFJFHSA-N 0 0 499.453 5.683 10 0 JKAERN COCCN(Cc1c(-c2ccccc2)noc1N1CCCC[C@@H]1C)C(=O)c1ccccc1OC ZINC000036312798 523738736 /nfs/dbraw/zinc/73/87/36/523738736.db2.gz LCOVGPMINXEFMI-FQEVSTJZSA-N 0 0 463.578 5.018 10 0 JKAERN CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(=O)NC(C)(C)C ZINC000036123721 523873084 /nfs/dbraw/zinc/87/30/84/523873084.db2.gz NVELJJXUWTXRIS-AVRDEDQJSA-N 0 0 489.657 5.248 10 0 JKAERN CN(C(=O)c1ccccn1)[C@H](Cc1ccccc1)C1CCN(C(=O)c2scc3c2CCCC3)CC1 ZINC000014955450 523949923 /nfs/dbraw/zinc/94/99/23/523949923.db2.gz RSIMXHCCRIDHGI-AREMUKBSSA-N 0 0 487.669 5.258 10 0 JKAERN CC[C@H](C)NC(=O)Cn1c2c(-c3ccccc3Cl)sc(=S)n2c2ccccc2c1=O ZINC000021658219 523976859 /nfs/dbraw/zinc/97/68/59/523976859.db2.gz KMOWQUQPKNAICO-ZDUSSCGKSA-N 0 0 458.008 5.280 10 0 JKAERN CC[C@H](C)NC(=O)Cn1c2c(-c3ccc(Cl)cc3)sc(=S)n2c2ccccc2c1=O ZINC000021658201 523977015 /nfs/dbraw/zinc/97/70/15/523977015.db2.gz IOYOMGVOXLZYSI-ZDUSSCGKSA-N 0 0 458.008 5.280 10 0 JKAERN COc1ccc(CN(C(=O)C[C@@H]2NC(=O)c3ccccc32)C2CC2)cc1OC1CCCCCC1 ZINC000014989408 523988491 /nfs/dbraw/zinc/98/84/91/523988491.db2.gz NHPJNQPUABFWIB-DEOSSOPVSA-N 0 0 462.590 5.163 10 0 JKAERN COc1ccc(CN(C(=O)c2ccc(NC(C)=O)cc2)C2CCCC2)cc1OCc1cccs1 ZINC000014988949 523990667 /nfs/dbraw/zinc/99/06/67/523990667.db2.gz WBLRAQXARYCSII-UHFFFAOYSA-N 0 0 478.614 5.879 10 0 JKAERN COc1ccc(Cn2c3ccccc3nc2OC[C@@H]2CCCCN2C(=O)OC(C)(C)C)cc1 ZINC000095076343 524258265 /nfs/dbraw/zinc/25/82/65/524258265.db2.gz NCPFYNVTAQXGDQ-FQEVSTJZSA-N 0 0 451.567 5.262 10 0 JKAERN Cc1cc(C)cc(CN2CCCN(c3ccc(NC(=O)c4cccc(C(F)(F)F)c4)cc3)C2=O)c1 ZINC000034734799 524382277 /nfs/dbraw/zinc/38/22/77/524382277.db2.gz PLOBLQWZRVJEMW-UHFFFAOYSA-N 0 0 481.518 6.407 10 0 JKAERN Cc1ccc(CN(CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCc3ccccn3)co2)cc1 ZINC000036063969 524414514 /nfs/dbraw/zinc/41/45/14/524414514.db2.gz IPBNXIXDSGQWBT-UHFFFAOYSA-N 0 0 479.584 5.034 10 0 JKAERN Cc1ccc(CN2C(=O)O[C@H](c3ccc(NC(=O)c4cccc(C)c4)cc3)[C@@H]2C(=O)NC(C)C)cc1 ZINC000036217082 524430382 /nfs/dbraw/zinc/43/03/82/524430382.db2.gz VNCIICAAGVRWNC-CLJLJLNGSA-N 0 0 485.584 5.142 10 0 JKAERN COc1ccc(NC(=O)[C@@H]2C[C@@H](c3ccc(F)c(C)c3)CN(C(=O)Nc3ccccc3)C2)c(OC)c1 ZINC000034755121 524598295 /nfs/dbraw/zinc/59/82/95/524598295.db2.gz DTLRWZQUAHYYGN-NHCUHLMSSA-N 0 0 491.563 5.428 10 0 JKAERN COc1ccc(NC(=O)[C@@H]2CC[C@H](c3cccc(C)c3)N(C(=O)NCc3ccccc3)C2)cc1 ZINC000037546642 524598384 /nfs/dbraw/zinc/59/83/84/524598384.db2.gz SUBFDOSCCDBCFU-ZEQKJWHPSA-N 0 0 457.574 5.305 10 0 JKAERN Cc1cccc(NC(=O)N2CCC(CCNS(=O)(=O)c3ccc(C4CCCCC4)cc3)CC2)c1 ZINC000033126066 524614465 /nfs/dbraw/zinc/61/44/65/524614465.db2.gz NOSVGAZTZFRDLJ-UHFFFAOYSA-N 0 0 483.678 5.655 10 0 JKAERN Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@H]1CCCN(C(=O)CC2=CCCCC2)C1 ZINC000014955280 525006943 /nfs/dbraw/zinc/00/69/43/525006943.db2.gz QCAPGOQMZZXYKU-DEOSSOPVSA-N 0 0 452.602 6.111 10 0 JKAERN Cc1ccccc1-c1sc(=S)n2c1n(Cc1cccc(C(F)(F)F)c1)c(=O)c1ccccc12 ZINC000020378748 525023759 /nfs/dbraw/zinc/02/37/59/525023759.db2.gz MOEYEDVLHCFNOS-UHFFFAOYSA-N 0 0 482.552 7.088 10 0 JKAERN Cc1ccccc1C(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(C)(C)C ZINC000036121560 525044269 /nfs/dbraw/zinc/04/42/69/525044269.db2.gz JYDZAHOOZKHNQH-XMMPIXPASA-N 0 0 494.632 5.641 10 0 JKAERN Cc1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(Br)ccc23)c(C)c1 ZINC000033251438 525264640 /nfs/dbraw/zinc/26/46/40/525264640.db2.gz GPTYGSHFCGAUTH-UHFFFAOYSA-N 0 0 460.378 5.616 10 0 JKAERN C[C@@H](NC(=O)c1ccc2c(=O)[nH]c3c(-c4cccc(C(F)(F)F)c4)nnn3c2c1)c1ccccc1 ZINC000021867818 525333309 /nfs/dbraw/zinc/33/33/09/525333309.db2.gz DBJHWKHXQPNTKI-CQSZACIVSA-N 0 0 477.446 5.160 10 0 JKAERN C[C@@H](NC(=O)c1ccccc1C(=O)N[C@@H](C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 ZINC000013986876 525350200 /nfs/dbraw/zinc/35/02/00/525350200.db2.gz CTOYAMIQUPFSJL-NAQYYPJLSA-N 0 0 488.716 6.356 10 0 JKAERN Cc1ccccc1[C@@H]1c2ccsc2CCN1C(=O)CN(C(=O)/C=C/c1ccccc1)C(C)C ZINC000016529247 525396606 /nfs/dbraw/zinc/39/66/06/525396606.db2.gz LSDIJHLTEFSWSG-DDXODTPOSA-N 0 0 458.627 5.481 10 0 JKAERN Cc1[nH]c2c(cccc2C(=O)N(Cc2ccc(OCc3ccccn3)cc2)[C@H]2CCCCNC2=O)c1C ZINC000012242803 525416657 /nfs/dbraw/zinc/41/66/57/525416657.db2.gz LCXXBVOZQXSNHJ-MHZLTWQESA-N 0 0 496.611 5.070 10 0 JKAERN Cc1[nH]c2c(cccc2C(=O)N(Cc2ccc(OC[C@H]3CCOC3)cc2)Cc2cccnc2)c1C ZINC000014970853 525417813 /nfs/dbraw/zinc/41/78/13/525417813.db2.gz AMSOJRYHONIVMR-DEOSSOPVSA-N 0 0 469.585 5.438 10 0 JKAERN Cc1[nH]c2c(cccc2C(=O)NCc2nnc(SCc3ccccc3Cl)n2CC(C)C)c1C ZINC000014965060 525418135 /nfs/dbraw/zinc/41/81/35/525418135.db2.gz KSDRSATWMOOVDR-UHFFFAOYSA-N 0 0 482.053 5.908 10 0 JKAERN Cc1ccc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2cccs2)C2CC2)c(C)c1 ZINC000036118661 525432481 /nfs/dbraw/zinc/43/24/81/525432481.db2.gz RCKCKUBXPAVCDI-OAQYLSRUSA-N 0 0 480.655 5.236 10 0 JKAERN Cc1ccccc1[C@H]1c2ccsc2CCN1C(=O)CN(C(=O)/C=C/c1ccccc1)C(C)C ZINC000016529246 525448651 /nfs/dbraw/zinc/44/86/51/525448651.db2.gz LSDIJHLTEFSWSG-JCOSREKMSA-N 0 0 458.627 5.481 10 0 JKAERN Cc1c(C(=O)N2CCc3ccccc32)oc2ccc3c(c12)C(=O)C[C@](C)(c1ccc(Cl)cc1)O3 ZINC000020417906 525594855 /nfs/dbraw/zinc/59/48/55/525594855.db2.gz HUWLQJUHXIKAIW-MUUNZHRXSA-N 0 0 471.940 6.478 10 0 JKAERN COc1ccc2c(c1)c(CC(=O)OCc1ccc(C)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000033852008 525601557 /nfs/dbraw/zinc/60/15/57/525601557.db2.gz ONUWFFHIGWDUMT-UHFFFAOYSA-N 0 0 461.945 5.895 10 0 JKAERN COc1cccc(-c2nnc(SCc3ccccc3C(=O)N3CCCC3)n2Cc2ccccc2)c1 ZINC000085405196 525734081 /nfs/dbraw/zinc/73/40/81/525734081.db2.gz FMCKCNZNJORURJ-UHFFFAOYSA-N 0 0 484.625 5.530 10 0 JKAERN C[C@@]1(C(=O)Nc2ccc(C(F)(F)F)cc2)CCC(=O)N1[C@H](Cc1ccccc1)c1ccccc1 ZINC000033434022 525809128 /nfs/dbraw/zinc/80/91/28/525809128.db2.gz DQHRAKSXGOZLBQ-BVAGGSTKSA-N 0 0 466.503 6.009 10 0 JKAERN Cc1ccc([C@H](C)CCN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)o1 ZINC000014881861 525876050 /nfs/dbraw/zinc/87/60/50/525876050.db2.gz WQBKTQVOJIUFGA-GOSISDBHSA-N 0 0 482.053 6.135 10 0 JKAERN Cc1c2cc(Cl)ccc2[nH]c1C(=O)NC[C@H](C)Oc1cccc(CN(C)Cc2cscn2)c1 ZINC000012279667 525951872 /nfs/dbraw/zinc/95/18/72/525951872.db2.gz CEHIKZWPUMTTOY-INIZCTEOSA-N 0 0 483.037 5.416 10 0 JKAERN Cc1ccc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCc2c[nH]c3cc(F)ccc23)cc1 ZINC000033433915 526079593 /nfs/dbraw/zinc/07/95/93/526079593.db2.gz JRGOFUBQEKGXQY-DICXZTSXSA-N 0 0 494.570 5.237 10 0 JKAERN CSc1ccc2cc(CN(CCC3=CCCCC3)C(=O)C3CCC3)c(N3CCC(O)CC3)nc2c1 ZINC000014968619 526082498 /nfs/dbraw/zinc/08/24/98/526082498.db2.gz QSHYVWSZMITLFP-UHFFFAOYSA-N 0 0 493.717 5.937 10 0 JKAERN Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1/C=C/n1cnc2c1ncnc2NC1CC1 ZINC000043058954 526217749 /nfs/dbraw/zinc/21/77/49/526217749.db2.gz PPHMKXKASWTCSZ-VQHVLOKHSA-N 0 0 479.466 5.003 10 0 in-vivo JKAERN C[C@H]1CCCCN1C(=O)Cn1c2c(-c3ccccc3F)sc(=S)n2c2ccccc2c1=O ZINC000021883645 526243940 /nfs/dbraw/zinc/24/39/40/526243940.db2.gz ODUFVAKWPAZHHD-HNNXBMFYSA-N 0 0 467.591 5.252 10 0 JKAERN O=C(O/C(=C/c1nccn1C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000008648868 526413427 /nfs/dbraw/zinc/41/34/27/526413427.db2.gz ORVRSRZXNMCSJC-PXLXIMEGSA-N 0 0 497.765 6.887 10 0 JKAERN O=C([C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1)N1CCN(Cc2ccccc2)CC1 ZINC000020508577 526517904 /nfs/dbraw/zinc/51/79/04/526517904.db2.gz JVOSCCVTDWBAFM-VSGBNLITSA-N 0 0 499.680 5.316 10 0 JKAERN O=C(CC[C@@H]1C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1 ZINC000071609429 526547414 /nfs/dbraw/zinc/54/74/14/526547414.db2.gz BVYNXBNCXPJQCW-JDXGNMNLSA-N 0 0 497.541 6.911 10 0 JKAERN O=C(c1ccc2ccccc2n1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@@H]1CCCO1 ZINC000014954118 526733825 /nfs/dbraw/zinc/73/38/25/526733825.db2.gz HDPRAYSHGFIBPT-SANMLTNESA-N 0 0 470.544 5.774 10 0 JKAERN O=C(NCc1cccs1)c1ccc(Cn2c3cnccc3nc2SCc2ccccc2F)cc1 ZINC000008913638 526784288 /nfs/dbraw/zinc/78/42/88/526784288.db2.gz XOACXINIVOBXLO-UHFFFAOYSA-N 0 0 488.613 5.903 10 0 JKAERN O=C(NCc1ccncc1)c1csc(-c2ccccc2OCc2cccc(C(F)(F)F)c2)n1 ZINC000034714246 526794553 /nfs/dbraw/zinc/79/45/53/526794553.db2.gz MEWPQUGLQIOXMH-UHFFFAOYSA-N 0 0 469.488 5.733 10 0 JKAERN Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)C2C(C)(C)C2(C)C)CC1 ZINC000014881483 526800930 /nfs/dbraw/zinc/80/09/30/526800930.db2.gz NGAANFRITDNPMX-QHCPKHFHSA-N 0 0 468.613 5.331 10 0 JKAERN O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)NCc1scnc1-c1ccccc1 ZINC000014990140 526824292 /nfs/dbraw/zinc/82/42/92/526824292.db2.gz QDJDTGYNDOFKEV-JOCHJYFZSA-N 0 0 461.612 5.124 10 0 JKAERN Cc1onc(-c2ccccc2)c1C(=O)N1CCC[C@@H](c2nc(SCc3ccccn3)ncc2C)C1 ZINC000019229513 526845657 /nfs/dbraw/zinc/84/56/57/526845657.db2.gz ZHYWVAXMJPHZTB-OAQYLSRUSA-N 0 0 485.613 5.456 10 0 JKAERN O=C1C2[C@H](c3ccccc3)N3CN([C@@H]2c2ccccc2)[C@H](c2ccccc2)C1[C@@H]3c1ccccc1 ZINC000019319471 526958322 /nfs/dbraw/zinc/95/83/22/526958322.db2.gz RCVDZIWSDINDPY-ZRBGJJMDSA-N 0 0 456.589 6.355 10 0 JKAERN O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccc(Br)cc1Br ZINC000033506148 527156615 /nfs/dbraw/zinc/15/66/15/527156615.db2.gz WMEJWPBOSMFMII-UHFFFAOYSA-N 0 0 484.080 6.857 10 0 JKAERN O=C(Nc1ccc(Br)cc1F)c1sc(=S)n2c1[nH]c(=O)c1cc(Cl)ccc12 ZINC000033251330 527159643 /nfs/dbraw/zinc/15/96/43/527159643.db2.gz KMHMLEDBMWZANM-UHFFFAOYSA-N 0 0 484.759 5.791 10 0 JKAERN O=C(Nc1ccc(Cl)cc1)n1ncc(Sc2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 ZINC000002143008 527182974 /nfs/dbraw/zinc/18/29/74/527182974.db2.gz OPBSVFUWHCNKPT-UHFFFAOYSA-N 0 0 474.800 7.742 10 0 JKAERN O=C(Cc1cccc(N(Cc2ccccc2)C(=O)COc2ccccc2)c1)Nc1ccc(F)cc1 ZINC000037600655 527266756 /nfs/dbraw/zinc/26/67/56/527266756.db2.gz XIPDHBKTBVYDDF-UHFFFAOYSA-N 0 0 468.528 5.619 10 0 JKAERN O=C(Cn1c2c(-c3cccc(C(F)(F)F)c3)sc(=S)n2c2ccccc2c1=O)N1CCCC1 ZINC000021658236 527357219 /nfs/dbraw/zinc/35/72/19/527357219.db2.gz ZBHBWPUUJHLVKB-UHFFFAOYSA-N 0 0 489.544 5.353 10 0 JKAERN O=C(Cn1c2c(-c3ccc(F)cc3)sc(=S)n2c2ccccc2c1=O)OCc1ccccc1 ZINC000020378414 527357841 /nfs/dbraw/zinc/35/78/41/527357841.db2.gz WRHNDOHCLQZIQN-UHFFFAOYSA-N 0 0 476.554 5.595 10 0 JKAERN O=C(Cn1c2c(-c3ccc(Cl)cc3Cl)sc(=S)n2c2ccccc2c1=O)N1CCCC1 ZINC000021658189 527357979 /nfs/dbraw/zinc/35/79/79/527357979.db2.gz VZHCDJZWAWEFPI-UHFFFAOYSA-N 0 0 490.437 5.641 10 0 JKAERN O=c1c(-c2ccc3cc(N4CCCCC4)ncc3c2)c(C2CC2)ccn1N1CCc2ccccc21 ZINC000089209948 527448731 /nfs/dbraw/zinc/44/87/31/527448731.db2.gz BLTNGLVPGXHWNT-UHFFFAOYSA-N 0 0 462.597 5.757 10 0 JKAERN O=c1c2ccccc2n2c(=S)sc(-c3ccc(Cl)cc3)c2n1Cc1ccc(F)cc1 ZINC000020378374 527463839 /nfs/dbraw/zinc/46/38/39/527463839.db2.gz ALHXBUNJXGTEHD-UHFFFAOYSA-N 0 0 452.963 6.553 10 0 JKAERN O=c1c2ccccc2n2c(=S)sc(-c3ccccc3F)c2n1Cc1cc(F)cc(F)c1 ZINC000021658188 527464423 /nfs/dbraw/zinc/46/44/23/527464423.db2.gz WOPZIFLOGLCMLV-UHFFFAOYSA-N 0 0 454.498 6.178 10 0 JKAERN O=C(NC1CC1)c1coc(CN(Cc2ccc(F)cc2)Cc2cccc(Oc3ccccc3)c2)n1 ZINC000036068760 527496729 /nfs/dbraw/zinc/49/67/29/527496729.db2.gz HYYLPVPBXMBOOX-UHFFFAOYSA-N 0 0 471.532 5.701 10 0 JKAERN O=C(/C=C/c1ccccc1)N(CCN(C(=O)/C=C\c1ccccc1)c1ccccc1)c1ccccc1 ZINC000033744204 527630377 /nfs/dbraw/zinc/63/03/77/527630377.db2.gz XGLRFLRVCHYAGE-MMUCEYJRSA-N 0 0 472.588 6.480 10 0 JKAERN FC(F)(F)c1[nH]nc2c1CCCC2=Cc1ccc(C=C2CCCc3c2n[nH]c3C(F)(F)F)cc1 ZINC000043463907 527690008 /nfs/dbraw/zinc/69/00/08/527690008.db2.gz MURVURRAAAFCDR-JOBJLJCHSA-N 0 0 478.440 6.924 10 0 JKAERN CC[C@@H](C(=O)NCc1cccnc1)n1c(Cc2ccccc2)nc2cc(Cl)c(Cl)cc21 ZINC000096288079 535420565 /nfs/dbraw/zinc/42/05/65/535420565.db2.gz OFIIQXCEAUAINU-NRFANRHFSA-N 0 0 453.373 5.596 10 0 JKAERN Cc1ccc(CN2C(=O)c3ccccc3SC[C@]2(C)C(=O)Nc2ccc(N(C)C)cc2)cc1 ZINC000001410583 553966896 /nfs/dbraw/zinc/96/68/96/553966896.db2.gz OHDJGYJUAKOHBD-HHHXNRCGSA-N 0 0 459.615 5.207 10 0 JKAERN C[C@H](CCC=C(CO)CO)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@]12C ZINC000253589626 574421529 /nfs/dbraw/zinc/42/15/29/574421529.db2.gz JVGJXXNUVVQEIG-KDPIMBMESA-N 0 0 454.695 6.408 10 0 endogenous,in-man JKAERN COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)c1 ZINC000002204880 554092597 /nfs/dbraw/zinc/09/25/97/554092597.db2.gz SSEZSPJVVSTERA-QTLGCAHFSA-N 0 0 493.431 5.317 10 0 JKAERN O=C(CC1CCCCC1)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccc(F)cc1 ZINC000002456278 554222248 /nfs/dbraw/zinc/22/22/48/554222248.db2.gz CILVSIISHIGYJX-QHCPKHFHSA-N 0 0 459.359 5.429 10 0 JKAERN CC1(C)OCC(Cc2cccc(Br)c2)(Cc2cccc(Br)c2)CO1 ZINC000003097727 554425834 /nfs/dbraw/zinc/42/58/34/554425834.db2.gz CHIAVPJTYIRXOR-UHFFFAOYSA-N 0 0 454.202 5.766 10 0 JKAERN COC(=O)/C=C/c1cccc(N(Cc2ccc(/C=C/c3ccccc3)cc2)C(=O)C2CCCCC2)c1 ZINC000003959548 554471834 /nfs/dbraw/zinc/47/18/34/554471834.db2.gz PTDFLQVUMCFYRH-DYUKIBRESA-N 0 0 479.620 7.157 10 0 JKAERN CCCO[C@@H]1[C@@H](O)[C@@H](OCC)O[C@@H]1[C@H](COCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1 ZINC000004212590 554476370 /nfs/dbraw/zinc/47/63/70/554476370.db2.gz UOYOWSGCMGEQHC-ZLFMQQKDSA-N 0 0 499.431 5.013 10 0 in-man JKAERN Oc1ccc(/C=C/c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1 ZINC000005722189 554492843 /nfs/dbraw/zinc/49/28/43/554492843.db2.gz FQWLMRXWKZGLFI-VYEPLGKGSA-N 0 0 454.478 5.651 10 0 biogenic,in-vitro JKAERN CCOc1ccc(CN(Cc2cccnc2)C(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000005949043 554498249 /nfs/dbraw/zinc/49/82/49/554498249.db2.gz DBSBQNIWGVTQQN-UHFFFAOYSA-N 0 0 479.955 6.552 10 0 JKAERN CCOc1ccc(CN(Cc2cccnc2)C(=S)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000005949046 554498271 /nfs/dbraw/zinc/49/82/71/554498271.db2.gz MXYCYVDORHHDGP-UHFFFAOYSA-N 0 0 479.955 6.552 10 0 JKAERN CCOc1ccc(CN(Cc2cccnc2)C(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc1 ZINC000005949049 554498276 /nfs/dbraw/zinc/49/82/76/554498276.db2.gz IASWXWVYAPEDNO-UHFFFAOYSA-N 0 0 479.955 6.552 10 0 JKAERN COc1ccc(-n2cnc3c(sc4nnc(-c5ccccc5)c(-c5ccccc5)c43)c2=O)cc1 ZINC000008411450 554577629 /nfs/dbraw/zinc/57/76/29/554577629.db2.gz GNISNJGLUHAZDE-UHFFFAOYSA-N 0 0 462.534 5.733 10 0 JKAERN Cc1ccc(-c2cn3c4ccc(C(=O)N5CCN(c6ccccn6)CC5)cc4sc3n2)c(C)c1 ZINC000009406647 555167176 /nfs/dbraw/zinc/16/71/76/555167176.db2.gz GMISJHKTIATZIO-UHFFFAOYSA-N 0 0 467.598 5.190 10 0 JKAERN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)c1ccc2c(c1)N(Cc1c(F)cccc1Cl)C(=O)CS2 ZINC000009673037 555395932 /nfs/dbraw/zinc/39/59/32/555395932.db2.gz BNNVGERQRLNNPS-MDOVXXIYSA-N 0 0 461.002 5.673 10 0 JKAERN CCOc1ccccc1C(=O)Nc1ccc(Oc2ccc(NC(=O)c3ccccc3OCC)cc2)cc1 ZINC000013968494 555666208 /nfs/dbraw/zinc/66/62/08/555666208.db2.gz ZITXUGWTUWDZRV-UHFFFAOYSA-N 0 0 496.563 6.781 10 0 JKAERN CC(=O)C1=NN(c2ccccc2)[C@@](NN(c2nc3ccccc3s2)c2ccccc2)(C(C)=O)S1 ZINC000020161575 555677391 /nfs/dbraw/zinc/67/73/91/555677391.db2.gz WVYHUIUGNMNURB-VWLOTQADSA-N 0 0 487.610 5.338 10 0 JKAERN CCOc1ccc(/N=c2\scc(-c3ccc(Cl)s3)n2Cc2ccc(Cl)cc2)cc1 ZINC000020176324 555682216 /nfs/dbraw/zinc/68/22/16/555682216.db2.gz KPWRUSSTXXQNDO-LVWGJNHUSA-N 0 0 461.439 7.264 10 0 JKAERN Cc1c(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c2ccccc2n1Cc1ccccc1Cl ZINC000010315677 555682635 /nfs/dbraw/zinc/68/26/35/555682635.db2.gz XSKOIZFJONOTFH-SANMLTNESA-N 0 0 471.988 5.918 10 0 JKAERN CCOc1ccc2nc(Nc3c(=O)n(C)c4cccc5c4c3-c3ccccc3C5=O)sc2c1 ZINC000020177663 555683457 /nfs/dbraw/zinc/68/34/57/555683457.db2.gz RAAJGJAAIOSRCL-UHFFFAOYSA-N 0 0 453.523 5.502 10 0 JKAERN CCOc1ccccc1NC(=S)N(Cc1ccccc1)Cc1ccc(Br)cc1 ZINC000020190258 555691452 /nfs/dbraw/zinc/69/14/52/555691452.db2.gz JGUQRWCFNRWMST-UHFFFAOYSA-N 0 0 455.421 6.247 10 0 JKAERN CCn1c(-c2ccc(Br)s2)cs/c1=N\c1ccc(Oc2ccccc2)cc1 ZINC000020215456 555711814 /nfs/dbraw/zinc/71/18/14/555711814.db2.gz VBSSTKDWCJYUMZ-LNVKXUELSA-N 0 0 457.418 7.085 10 0 JKAERN O=C([O-])[C@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1ccc(OCc2ccccc2)c(Br)c1 ZINC000010475463 555719171 /nfs/dbraw/zinc/71/91/71/555719171.db2.gz IBENRGGAARBLAI-QHCPKHFHSA-N 0 0 479.374 5.295 10 0 JKAERN C[C@H]1CCCCN1C(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@@]2=O ZINC000020242459 555739066 /nfs/dbraw/zinc/73/90/66/555739066.db2.gz UIDFIXWVVHSOBD-USXNREEHSA-N 0 0 476.573 5.167 10 0 JKAERN COc1ccc(C2=NN(c3nc(-c4ccc(C5CCCCC5)cc4)cs3)[C@H](c3ccco3)C2)cc1 ZINC000020248249 555742817 /nfs/dbraw/zinc/74/28/17/555742817.db2.gz XJDWOICHZAQQKR-MHZLTWQESA-N 0 0 483.637 7.815 10 0 JKAERN COc1cc(C)ccc1NC(=S)N(Cc1ccccc1)Cc1ccc(Br)cc1 ZINC000020357269 555787482 /nfs/dbraw/zinc/78/74/82/555787482.db2.gz PKFRTBPFVOLNGT-UHFFFAOYSA-N 0 0 455.421 6.165 10 0 JKAERN COc1ccccc1NC(=O)c1c2c(sc1NC(=O)c1cccc(C)c1)C[C@@H](C(C)(C)C)CC2 ZINC000020408004 555787806 /nfs/dbraw/zinc/78/78/06/555787806.db2.gz KGNWGNYRHZANJX-IBGZPJMESA-N 0 0 476.642 6.721 10 0 JKAERN Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2C[C@@H](C)O[C@@H](C)C2)CC[C@@H](C(C)(C)C)C3)c1 ZINC000020407999 555787816 /nfs/dbraw/zinc/78/78/16/555787816.db2.gz NYZMMEHGWOEGPQ-WSTZPKSXSA-N 0 0 468.663 5.709 10 0 JKAERN Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2C[C@@H](C)O[C@H](C)C2)CC[C@H](C(C)(C)C)C3)c1 ZINC000020407994 555787863 /nfs/dbraw/zinc/78/78/63/555787863.db2.gz NYZMMEHGWOEGPQ-GGPKGHCWSA-N 0 0 468.663 5.709 10 0 JKAERN COc1ccccc1NC(=O)c1c2c(sc1NC(=O)c1ccccc1C)C[C@@H](C(C)(C)C)CC2 ZINC000020418420 555791141 /nfs/dbraw/zinc/79/11/41/555791141.db2.gz UALRUTHTNRXVNQ-SFHVURJKSA-N 0 0 476.642 6.721 10 0 JKAERN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2cccc3ccccc32)C1 ZINC000020467901 555791411 /nfs/dbraw/zinc/79/14/11/555791411.db2.gz LGRAQAHSMZFJCI-GOSISDBHSA-N 0 0 472.610 7.150 10 0 JKAERN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2cccc(C(F)(F)F)c2)C1 ZINC000020467895 555791415 /nfs/dbraw/zinc/79/14/15/555791415.db2.gz NBYSZFASLRMJKX-CQSZACIVSA-N 0 0 490.547 7.016 10 0 JKAERN c1ccc(-c2nc(-c3ccc4ccccc4c3)[nH]c2-c2ccc3c(c2)sc2ccccc23)cc1 ZINC000020530221 555796950 /nfs/dbraw/zinc/79/69/50/555796950.db2.gz YXWMXHRWIAWFAI-UHFFFAOYSA-N 0 0 452.582 8.932 10 0 JKAERN C[C@@H](NC(=O)c1c2c(sc1NC(=O)c1ccccc1)C[C@@H](C(C)(C)C)CC2)c1ccccc1 ZINC000020551371 555807271 /nfs/dbraw/zinc/80/72/71/555807271.db2.gz PZFICUMNZULVNL-NQIIRXRSSA-N 0 0 460.643 6.642 10 0 JKAERN Cc1ccc(N2C[C@@H](c3nnc(NC(=O)c4sc5ccccc5c4Cl)s3)CC2=O)cc1C ZINC000020582092 555835194 /nfs/dbraw/zinc/83/51/94/555835194.db2.gz LARGYPGJVQVYNZ-AWEZNQCLSA-N 0 0 483.018 5.796 10 0 JKAERN CN(Cc1cc2ccccc2s1)C(=O)c1ccc(-n2cc(NC(=O)c3ccoc3)cn2)cc1 ZINC000011872831 555847842 /nfs/dbraw/zinc/84/78/42/555847842.db2.gz PNIIXEYTPYUZSJ-UHFFFAOYSA-N 0 0 456.527 5.205 10 0 JKAERN COc1ccccc1CNc1ncnc2sc(C(=O)NCc3cnc4ccccc4c3)c(C)c21 ZINC000011912953 555862271 /nfs/dbraw/zinc/86/22/71/555862271.db2.gz IYZPEPDNYVLBAQ-UHFFFAOYSA-N 0 0 469.570 5.099 10 0 JKAERN CC(C)C(=O)Oc1ccc2c(c1)Oc1cc(OC(=O)C(C)C)ccc1C21OC(=O)c2ccccc21 ZINC000022054007 555866956 /nfs/dbraw/zinc/86/69/56/555866956.db2.gz LPGJYCQLZIBLCI-UHFFFAOYSA-N 0 0 472.493 5.377 10 0 in-vitro JKAERN Cc1ccc(C(=O)NCCCOc2ccc(CN3CCN(c4ccccc4Cl)CC3)cc2)s1 ZINC000015067117 555867045 /nfs/dbraw/zinc/86/70/45/555867045.db2.gz HMXUAOKBJRTERN-UHFFFAOYSA-N 0 0 484.065 5.231 10 0 JKAERN COc1cccc(-c2nc3cc(SC)ccc3cc2CN(C(=O)Cc2ccsc2)C2CC2)c1 ZINC000012150226 555922523 /nfs/dbraw/zinc/92/25/23/555922523.db2.gz XXQKRFHRKKCDSI-UHFFFAOYSA-N 0 0 474.651 6.428 10 0 JKAERN Cc1onc(-c2ccccc2)c1C(=O)N1CCC(n2c3ccccc3nc2-c2ccccn2)CC1 ZINC000012151316 555923773 /nfs/dbraw/zinc/92/37/73/555923773.db2.gz SKQQENXHUNTIQI-UHFFFAOYSA-N 0 0 463.541 5.539 10 0 JKAERN COc1cccc(-c2nc3cc4c(cc3cc2CN(C(=O)Cc2ccsc2)C2CC2)CCC4)c1OC ZINC000012162082 555931309 /nfs/dbraw/zinc/93/13/09/555931309.db2.gz HLFJESIYSREPPL-UHFFFAOYSA-N 0 0 498.648 6.203 10 0 JKAERN COc1ccc([C@H](CC(=O)Nc2ccc(Br)cc2F)N2Cc3ccccc3C2=O)cc1 ZINC000015720930 555955108 /nfs/dbraw/zinc/95/51/08/555955108.db2.gz LYOOYTLQALCQKH-QFIPXVFZSA-N 0 0 483.337 5.323 10 0 JKAERN COc1cc(Cc2nc(CSc3nc4cccc(Cl)c4o3)cs2)ccc1Br ZINC000025141920 556180996 /nfs/dbraw/zinc/18/09/96/556180996.db2.gz IWMKLAIEMAIDHN-UHFFFAOYSA-N 0 0 481.824 6.592 10 0 JKAERN O=c1/c(=C\c2cccc(Cl)c2Cl)sc2n1[C@@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000016956736 556187629 /nfs/dbraw/zinc/18/76/29/556187629.db2.gz HOAYLMPKDRYONQ-PGGUJSHWSA-N 0 0 495.456 5.687 10 0 JKAERN CCc1ccc(C(=O)N2CCc3c4cc(OC)ccc4[nH]c3[C@@H]2[C@H](C)Cc2ccc3c(c2)OCO3)cc1 ZINC000025155545 556196503 /nfs/dbraw/zinc/19/65/03/556196503.db2.gz FIVYLQKOTLOWCW-QTEAWJPNSA-N 0 0 496.607 6.086 10 0 JKAERN CCOC(=O)c1ccc(-n2cnc3cc(C)c(C)cc32)c(NC(=O)c2cccc3ccccc32)c1 ZINC000025162080 556200323 /nfs/dbraw/zinc/20/03/23/556200323.db2.gz QINLLFKAUDGXIH-UHFFFAOYSA-N 0 0 463.537 6.225 10 0 JKAERN CC(C)(C)[C@@H]1CC[C@@H]2OCCOCCO[C@@H]3CC[C@@H](C(C)(C)C)C[C@@H]3OCCOCCO[C@@H]2C1 ZINC000027439592 556278352 /nfs/dbraw/zinc/27/83/52/556278352.db2.gz SHJRQDXUSZYABF-GNPXQVHSSA-N 0 0 484.718 5.266 10 0 JKAERN C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C ZINC000032023197 556412911 /nfs/dbraw/zinc/41/29/11/556412911.db2.gz JVGJXXNUVVQEIG-MCKXIFHVSA-N 0 0 454.695 6.408 10 0 biogenic JKAERN O=C1N(C2CCCCC2)C[C@]2(Cc3ccccc3)c3ccccc3N(Cc3ccccc3)[C@]12O ZINC000032106220 556417796 /nfs/dbraw/zinc/41/77/96/556417796.db2.gz VHMQGRSINLFOFD-IHLOFXLRSA-N 0 0 452.598 5.051 10 0 JKAERN COc1ccc(Cn2c3c(-c4cccc(F)c4)sc(=S)n3c3ccccc3c2=O)cc1F ZINC000032951396 556566930 /nfs/dbraw/zinc/56/69/30/556566930.db2.gz PAXDSHTZPNOQIR-UHFFFAOYSA-N 0 0 466.534 6.047 10 0 JKAERN CC1(C)[C@@H]2CC=C3C[C@]4(C)CC[C@@H]5[C@](C)(CC[C@H](O)[C@]5(C)CO)[C@H]4CC[C@@H]3[C@@]2(C)CC[C@@H]1O ZINC000070454092 560048799 /nfs/dbraw/zinc/04/87/99/560048799.db2.gz VYUNCIDAMBNEFU-WUKVYDFWSA-N 0 0 458.727 6.112 10 0 biogenic,in-vitro JKAERN CC(=O)OC[C@H](C)[C@H]1CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2CC[C@H]2[C@@]1(C)CC[C@H]1C(C)(C)CCC[C@]21C ZINC000004097721 560194854 /nfs/dbraw/zinc/19/48/54/560194854.db2.gz QSIMBUYUBYRBSU-RGGKCVHTSA-N 0 0 470.782 8.677 10 0 in-vitro JKAERN COc1ccc2c(c1)c(CC(=O)O[C@H]1OC(=O)c3ccccc31)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000000608088 562918734 /nfs/dbraw/zinc/91/87/34/562918734.db2.gz XYRIRLDHOQSNLW-MHZLTWQESA-N 0 0 489.911 5.255 10 0 in-man JKAERN COc1ccc(N(C(=O)c2ccco2)[C@H](C(=O)NC2CCCCC2)c2cccs2)cc1OC ZINC000001341760 562919912 /nfs/dbraw/zinc/91/99/12/562919912.db2.gz SKMLSFXJLCTGPK-QHCPKHFHSA-N 0 0 468.575 5.195 10 0 JKAERN CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1c2cc(O)cc(O)c2Nc2c(O)cccc2C1=O ZINC000003938687 562930228 /nfs/dbraw/zinc/93/02/28/562930228.db2.gz SALVHVNECODMJP-GNUCVDFRSA-N 0 0 462.590 6.926 10 0 investigational JKAERN CC(=O)Oc1c(Br)cc(Cl)cc1C(=S)Nc1ccc(Br)cc1 ZINC000004215102 562932691 /nfs/dbraw/zinc/93/26/91/562932691.db2.gz NRFGEDASJHBPPN-UHFFFAOYSA-N 0 0 463.578 5.578 10 0 in-man JKAERN O=C(NC1CCCC1)[C@@H](c1ccncc1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1 ZINC000006446198 562937343 /nfs/dbraw/zinc/93/73/43/562937343.db2.gz JHHYYAQRLLGMSW-MUUNZHRXSA-N 0 0 478.596 5.519 10 0 JKAERN CC(=O)Nc1cccc(NC(=O)CSc2ccc(-c3sc(-c4ccccc4)nc3C)nn2)c1 ZINC000008589315 562941982 /nfs/dbraw/zinc/94/19/82/562941982.db2.gz MHSWZHDMOSRCJA-UHFFFAOYSA-N 0 0 475.599 5.265 10 0 JKAERN CCOc1ccc(CCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OC ZINC000008674894 562950451 /nfs/dbraw/zinc/95/04/51/562950451.db2.gz UAFXSPLKVXFUCB-UHFFFAOYSA-N 0 0 450.379 5.496 10 0 JKAERN COc1ccc(-c2nc3cc(Cc4ccc5[nH]c(-c6ccc(OC)cc6)nc5c4)ccc3[nH]2)cc1 ZINC000009546461 562956526 /nfs/dbraw/zinc/95/65/26/562956526.db2.gz UAHNYHPLYYIAEP-UHFFFAOYSA-N 0 0 460.537 6.381 10 0 JKAERN COc1ccc(C(=O)CSc2nnc(-c3cc4ccccc4cc3O)n2Cc2ccco2)cc1 ZINC000012467622 562960104 /nfs/dbraw/zinc/96/01/04/562960104.db2.gz CUTFPBUFSPOAJZ-UHFFFAOYSA-N 0 0 471.538 5.429 10 0 aggregator JKAERN O=C(Oc1cc(OC(=O)c2ccccc2)c2c(=O)cc(-c3ccccc3)oc2c1)c1ccccc1 ZINC000013322291 562962011 /nfs/dbraw/zinc/96/20/11/562962011.db2.gz XGEYPCLLAKGAQQ-UHFFFAOYSA-N 0 0 462.457 5.898 10 0 JKAERN CCOC(=O)C(=CNc1ccc(OC(F)(F)F)cc1)Sc1ncc(C(F)(F)F)cc1Cl ZINC000013470687 562965374 /nfs/dbraw/zinc/96/53/74/562965374.db2.gz DNXLUDTUUAACFA-NTEUORMPSA-N 0 0 486.821 6.261 10 0 JKAERN O=C(Cc1ccc(Br)cc1)Nc1nc(-c2ccc(Br)cc2)cs1 ZINC000015325584 563011630 /nfs/dbraw/zinc/01/16/30/563011630.db2.gz OOXASWGNRYXYSS-UHFFFAOYSA-N 0 0 452.171 5.516 10 0 JKAERN O=C(Nc1cccc(NC(=O)c2cccc(Br)c2)c1)c1cccc(Br)c1 ZINC000013987448 563005493 /nfs/dbraw/zinc/00/54/93/563005493.db2.gz RCAZYBKTPCLPIN-UHFFFAOYSA-N 0 0 474.152 5.716 10 0 JKAERN O=C(C=Cc1ccccc1)Nc1ccc(-c2nc3cc(NC(=O)C=Cc4ccccc4)ccc3[nH]2)cc1 ZINC000016450972 563013056 /nfs/dbraw/zinc/01/30/56/563013056.db2.gz NKDCOFBHGMELTM-UHWBUFEVSA-N 0 0 484.559 6.534 10 0 JKAERN C/C(=C\CC/C(C)=C/CC/C(C)=C/CC[C@H]1[C@](C)(O)CC[C@H]2C(C)(C)C(=O)CC[C@]12C)CO ZINC000028094519 563055766 /nfs/dbraw/zinc/05/57/66/563055766.db2.gz DRLJOZRXEKMJSC-OYSGQVTHSA-N 0 0 458.727 7.331 10 0 JKAERN O=C(Nc1cccc2cnccc21)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1ccc(C(F)(F)F)cc1 ZINC000028959441 563088725 /nfs/dbraw/zinc/08/87/25/563088725.db2.gz QZVYUUWIXJXMEH-RSXGOPAZSA-N 0 0 493.504 6.856 10 0 JKAERN COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3ccc(F)cc3)n2)ccc1O ZINC000029123135 563094160 /nfs/dbraw/zinc/09/41/60/563094160.db2.gz VEXZSZUSUNCRTE-LQIBPGRFSA-N 0 0 458.489 5.781 10 0 JKAERN COc1cc2nccc(Oc3ccc4c(cccc4C(=O)Nc4ccccc4)c3)c2cc1OC ZINC000029134368 563097887 /nfs/dbraw/zinc/09/78/87/563097887.db2.gz URNZQWJPYZWUDX-UHFFFAOYSA-N 0 0 450.494 6.450 10 0 JKAERN O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c([S@](=O)C(F)(F)C(F)F)cc1Cl ZINC000031500258 563108223 /nfs/dbraw/zinc/10/82/23/563108223.db2.gz MNIKTEFCEWLGCQ-SSEXGKCCSA-N 0 0 493.212 5.199 10 0 JKAERN O=C(NC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000034245227 563112690 /nfs/dbraw/zinc/11/26/90/563112690.db2.gz PPVBMJIAJXVQFX-UHFFFAOYSA-N 0 0 461.609 5.893 10 0 in-vivo JKAERN CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc32)c(N2CCS(=O)(=O)CC2)s1 ZINC000038269617 563133657 /nfs/dbraw/zinc/13/36/57/563133657.db2.gz VRPGNWGNMYKKMF-UHFFFAOYSA-N 0 0 457.621 5.078 10 0 in-vitro JKAERN O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1 ZINC000039795236 563136902 /nfs/dbraw/zinc/13/69/02/563136902.db2.gz SWRUSCWZHPCHQH-HAHDFKILSA-N 0 0 471.969 6.429 10 0 JKAERN CCn1nc(C)c2c1CCCN([C@@H](C(=O)NC)c1ccccc1)[C@H]2CCc1cc(F)c(C)c(F)c1 ZINC000040392765 563138105 /nfs/dbraw/zinc/13/81/05/563138105.db2.gz BJEYXQMLWATVMU-RPLLCQBOSA-N 0 0 480.603 5.207 10 0 JKAERN O=C(Nc1ccc(Oc2ccnc3[nH]c(=O)[nH]c32)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000040918464 563156272 /nfs/dbraw/zinc/15/62/72/563156272.db2.gz MBDHTDOTFOZBKB-UHFFFAOYSA-N 0 0 463.803 5.360 10 0 JKAERN COc1cc2nccc(Oc3ccc4c(NC(=O)Nc5ccccc5)nn(C)c4c3)c2cc1OC ZINC000040980652 563162522 /nfs/dbraw/zinc/16/25/22/563162522.db2.gz QSTJETGFFGWFHQ-UHFFFAOYSA-N 0 0 469.501 5.575 10 0 JKAERN COc1ccc(Nc2[nH+]c3cc(C(=O)[O-])ccc3n2Cc2ccccc2C(F)(F)F)cc1F ZINC000043059113 563165565 /nfs/dbraw/zinc/16/55/65/563165565.db2.gz KSDBWRGNYBMBEZ-UHFFFAOYSA-N 0 0 459.399 5.693 10 0 in-vitro JKAERN CC(C)(C(=O)Nc1nncs1)[C@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1 ZINC000043465536 563170111 /nfs/dbraw/zinc/17/01/11/563170111.db2.gz XFFATDFCPKLQRT-HSZRJFAPSA-N 0 0 471.561 5.813 10 0 JKAERN CO[C@H]1C=C2[C@@H](CC[C@H](O)C2(C)C)[C@]2(C)CC[C@]3(C)[C@@H]([C@H](C)C/C=C/C(C)(C)OC)CC[C@@]3(C)[C@H]12 ZINC000044406435 563172707 /nfs/dbraw/zinc/17/27/07/563172707.db2.gz OJXKMMLNVLFMJM-QTACYZFBSA-N 0 0 486.781 7.585 10 0 biogenic JKAERN Cc1c(NC(N)=S)cccc1OCCCCCNC(=S)Nc1cccc2ccccc21 ZINC000045260837 563183272 /nfs/dbraw/zinc/18/32/72/563183272.db2.gz KJAVUPDSYLHWBP-UHFFFAOYSA-N 0 0 452.649 5.339 10 0 JKAERN O=C(Nc1ccc(Br)cc1)c1ccc(C2=C(O)[C@H]3CC(Cl)=CC[C@H]3C2=O)cc1 ZINC000058965559 569602290 /nfs/dbraw/zinc/60/22/90/569602290.db2.gz QXVMWUASYUSIHD-QYZOEREBSA-N 0 0 458.739 5.086 10 0 JKAERN O=C([O-])c1cc(N2CCC([NH+]3CCCCC3)CC2)nc2ccc(NC(=O)c3ccccc3Cl)cc21 ZINC000033010241 569616565 /nfs/dbraw/zinc/61/65/65/569616565.db2.gz NOUIOLJWTLOROV-UHFFFAOYSA-N 0 0 493.007 5.293 10 0 JKAERN CC[C@H](C)[C@H](NC(=O)Nc1cccc(F)c1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1 ZINC000033758182 569633862 /nfs/dbraw/zinc/63/38/62/569633862.db2.gz TVBRKBGFALEYOV-SJCJKPOMSA-N 0 0 461.950 5.173 10 0 JKAERN O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(C(=O)c3ccc(Cl)cc3Cl)CC2)nc1 ZINC000034667697 569640461 /nfs/dbraw/zinc/64/04/61/569640461.db2.gz AQYYIBRBPLNSHG-IZZDOVSWSA-N 0 0 481.383 5.003 10 0 JKAERN C[C@H]1CN(c2nc3ccccc3c3nnc(-c4ccco4)n32)CCN1Cc1ccccc1C(F)(F)F ZINC000034708002 569650044 /nfs/dbraw/zinc/65/00/44/569650044.db2.gz RZQZRUQQKRUZCM-KRWDZBQOSA-N 0 0 492.505 5.267 10 0 JKAERN COc1cc(-c2nc(C(=O)Nc3ccccc3)cs2)ccc1OCc1cc(F)cc(F)c1 ZINC000034712519 569651119 /nfs/dbraw/zinc/65/11/19/569651119.db2.gz AAXIVZIBVATELE-UHFFFAOYSA-N 0 0 452.482 5.928 10 0 JKAERN COc1ccc(NC(=O)[C@H]2CC[C@@H](c3ccccc3)N(C(=O)c3ccc(Cl)cc3)C2)c(OC)c1 ZINC000034730835 569653331 /nfs/dbraw/zinc/65/33/31/569653331.db2.gz DYFPUJOMNMEMDQ-RDPSFJRHSA-N 0 0 478.976 5.589 10 0 JKAERN COc1ccc(NC(=O)[C@@H]2CC[C@@H](c3ccccc3)N(C(=O)c3ccc(Cl)cc3)C2)c(OC)c1 ZINC000034730832 569653351 /nfs/dbraw/zinc/65/33/51/569653351.db2.gz DYFPUJOMNMEMDQ-YKSBVNFPSA-N 0 0 478.976 5.589 10 0 JKAERN O=C(Nc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)cc1)c1ccc(F)cc1 ZINC000034734226 569653657 /nfs/dbraw/zinc/65/36/57/569653657.db2.gz KQJASFAXYFYKHF-UHFFFAOYSA-N 0 0 471.454 5.929 10 0 JKAERN CCCN(CC(=O)N1CCn2cccc2[C@H]1c1ccc(C)cc1)C(=O)Nc1cccc(C)c1C ZINC000034799271 569661091 /nfs/dbraw/zinc/66/10/91/569661091.db2.gz SEJRVQBXPSSUGG-HHHXNRCGSA-N 0 0 458.606 5.289 10 0 JKAERN CC[C@@H](C(=O)N1CCN(C2=Nc3ccccc3Oc3cc(OC)ccc32)CC1)c1ccccc1 ZINC000034812913 569662090 /nfs/dbraw/zinc/66/20/90/569662090.db2.gz INPVSPKRHNJIEJ-JOCHJYFZSA-N 0 0 455.558 5.217 10 0 JKAERN COc1ccc(N2C(=O)CC[C@@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@H]3C)[C@H]2c2ccc(F)cc2)cc1 ZINC000034858199 569667634 /nfs/dbraw/zinc/66/76/34/569667634.db2.gz SLTJKXSRYZXGAJ-IOZXGLFCSA-N 0 0 452.570 5.260 10 0 JKAERN Cc1ccc(C(=O)NC2CCC(NC(=O)c3csc(COc4ccc(C(C)C)cc4)n3)CC2)cc1 ZINC000034905601 569670526 /nfs/dbraw/zinc/67/05/26/569670526.db2.gz ADDPKIIOWWVEHH-UHFFFAOYSA-N 0 0 491.657 5.625 10 0 JKAERN O=C(C[C@H](c1cccs1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NCc1ccco1 ZINC000035044121 569673820 /nfs/dbraw/zinc/67/38/20/569673820.db2.gz ANGBZVANBOIGAY-QHCPKHFHSA-N 0 0 458.558 6.322 10 0 JKAERN O=Cc1ccc(OCc2cccc(Br)c2)cc1OCc1cccc(Br)c1 ZINC000035657460 569706112 /nfs/dbraw/zinc/70/61/12/569706112.db2.gz OJOUFWJDQYHHHN-UHFFFAOYSA-N 0 0 476.164 6.182 10 0 JKAERN COc1nc(-c2ccc(C(F)(F)F)cc2)n(-c2cccc(NC(=O)c3cccc(F)c3)c2)n1 ZINC000035588969 569705002 /nfs/dbraw/zinc/70/50/02/569705002.db2.gz AATVCKRQVVYHDR-UHFFFAOYSA-N 0 0 456.399 5.353 10 0 JKAERN COc1cc(C(=O)C(Cc2ccccc2)Cc2ccccc2)c(O)cc1OCc1ccccc1 ZINC000077302255 569705731 /nfs/dbraw/zinc/70/57/31/569705731.db2.gz MKAVQYAVRNPSAY-UHFFFAOYSA-N 0 0 452.550 6.264 10 0 in-vitro JKAERN CCCCC(F)(F)[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1 ZINC000077300564 569705807 /nfs/dbraw/zinc/70/58/07/569705807.db2.gz RPXJEOQZOUXYRP-WMMXXEOUSA-N 0 0 482.608 5.603 10 0 in-vitro JKAERN C[C@]1(O[C@@H]2CCCCO2)CC[C@H]2[C@@H]3CC[C@H]4Cc5c(cnn5[C@H]5CCCCO5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000077303428 569705860 /nfs/dbraw/zinc/70/58/60/569705860.db2.gz RNRLLOSHSJNDOB-PQMSGRPTSA-N 0 0 496.736 6.842 10 0 in-vitro JKAERN C[C@]1(O[C@H]2CCCCO2)CC[C@H]2[C@@H]3CC[C@H]4Cc5c(cnn5[C@@H]5CCCCO5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000077303426 569705921 /nfs/dbraw/zinc/70/59/21/569705921.db2.gz RNRLLOSHSJNDOB-SSYCELMJSA-N 0 0 496.736 6.842 10 0 in-vitro JKAERN C[C@]1(O[C@H]2CCCCO2)CC[C@H]2[C@@H]3CC[C@H]4Cc5c(cnn5[C@H]5CCCCO5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000077303434 569705925 /nfs/dbraw/zinc/70/59/25/569705925.db2.gz RNRLLOSHSJNDOB-GNCOKFCNSA-N 0 0 496.736 6.842 10 0 in-vitro JKAERN CC(C)c1c(C(=O)N[C@@H](Cc2ccccc2)c2ccccc2)cnc2cc(-c3ccccc3)nn21 ZINC000035707197 569707457 /nfs/dbraw/zinc/70/74/57/569707457.db2.gz ADHCYGPPKWXZDR-SANMLTNESA-N 0 0 460.581 6.234 10 0 JKAERN c1ccc(Cc2c(Oc3ccc4ccccc4c3Cc3ccccc3)ccc3ccccc32)cc1 ZINC000079571561 569707696 /nfs/dbraw/zinc/70/76/96/569707696.db2.gz GDQYRSVTDXDKNK-UHFFFAOYSA-N 0 0 450.581 8.967 10 0 JKAERN CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)C(=O)Cc1cccs1 ZINC000035761022 569709733 /nfs/dbraw/zinc/70/97/33/569709733.db2.gz DHGRNRCASHNSOJ-UHFFFAOYSA-N 0 0 473.642 5.282 10 0 JKAERN CCCN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000035768194 569710054 /nfs/dbraw/zinc/71/00/54/569710054.db2.gz CRMKCHOLUKVBFK-AREMUKBSSA-N 0 0 496.698 5.248 10 0 JKAERN COc1ccccc1NC(=O)N(CC(=O)N(Cc1sccc1C)Cc1ccccc1)CC(C)C ZINC000035775486 569710998 /nfs/dbraw/zinc/71/09/98/569710998.db2.gz BUNNUYXHLXRCBU-UHFFFAOYSA-N 0 0 479.646 5.784 10 0 JKAERN CCCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C(=O)c1ccccc1OC ZINC000035798760 569711292 /nfs/dbraw/zinc/71/12/92/569711292.db2.gz XMUVAQPCBXFUDY-UHFFFAOYSA-N 0 0 450.604 5.146 10 0 JKAERN CCCN(CC(=O)N1CCn2cccc2[C@@H]1c1ccccc1F)C(=O)c1cccc(C(F)(F)F)c1 ZINC000035829848 569713066 /nfs/dbraw/zinc/71/30/66/569713066.db2.gz OEUYWNFBCCHDNE-DEOSSOPVSA-N 0 0 487.497 5.130 10 0 JKAERN Cc1cccc(C)c1NC(=O)N(CC(=O)N1CCn2cccc2[C@@H]1c1ccc(F)cc1)C(C)C ZINC000035829882 569713268 /nfs/dbraw/zinc/71/32/68/569713268.db2.gz BQTUFBYNJLDBPY-SANMLTNESA-N 0 0 462.569 5.118 10 0 JKAERN COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)c1 ZINC000035851689 569716612 /nfs/dbraw/zinc/71/66/12/569716612.db2.gz SSEZSPJVVSTERA-WVQWTBLQSA-N 0 0 493.431 5.317 10 0 JKAERN CC(=O)OC1=CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@H]2[C@@H]([C@H](C)CCCC(C)C)CC[C@@]23C)C1(C)C ZINC000087493068 569717883 /nfs/dbraw/zinc/71/78/83/569717883.db2.gz DPNWLADVDGGIIN-HPPDZTBDSA-N 0 0 454.739 8.721 10 0 JKAERN COc1cccc(CC(=O)Nc2ccc3c(c2)CN([C@@H]2CCCc4ccccc42)C(=O)[C@H](C)O3)c1 ZINC000035883072 569719919 /nfs/dbraw/zinc/71/99/19/569719919.db2.gz AGZXICVJAVCCFQ-AFMDSPMNSA-N 0 0 470.569 5.064 10 0 JKAERN C[C@@H]1Oc2ccc(NC(=O)NCc3ccccc3)cc2CN([C@H]2CCCc3ccccc32)C1=O ZINC000035886451 569720523 /nfs/dbraw/zinc/72/05/23/569720523.db2.gz ZMEFQZSUBSLMHA-DFBJGRDBSA-N 0 0 455.558 5.195 10 0 JKAERN C[C@@H]1Oc2ccc(NC(=O)NCc3ccccc3)cc2CN([C@@H]2CCCc3ccccc32)C1=O ZINC000035886447 569720570 /nfs/dbraw/zinc/72/05/70/569720570.db2.gz ZMEFQZSUBSLMHA-UQBPGWFLSA-N 0 0 455.558 5.195 10 0 JKAERN CC(C)(C)c1ccc([C@@H](CC(=O)NCc2ccc3c(c2)OCO3)c2c[nH]c3ccccc32)cc1 ZINC000035893096 569722720 /nfs/dbraw/zinc/72/27/20/569722720.db2.gz DBPWKKSFCHMZFU-HSZRJFAPSA-N 0 0 454.570 6.033 10 0 JKAERN COc1ccc(C)cc1N1C(=O)CS[C@@H]1c1ccccc1NC(=O)c1cccc(Cl)c1 ZINC000035910186 569725415 /nfs/dbraw/zinc/72/54/15/569725415.db2.gz JVFHHHKLRWTAHZ-XMMPIXPASA-N 0 0 452.963 5.688 10 0 JKAERN COc1ccc(N2C(=O)CS[C@H]2c2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)cc1 ZINC000035912330 569727365 /nfs/dbraw/zinc/72/73/65/569727365.db2.gz BHCLZMLANKXAID-OQAHHZTMSA-N 0 0 462.615 5.629 10 0 JKAERN COc1ccc(N2C(=O)CS[C@@H]2c2cccc(NC(=O)C34CC5CC(CC(C5)C3)C4)c2)cc1 ZINC000035912331 569727448 /nfs/dbraw/zinc/72/74/48/569727448.db2.gz BHCLZMLANKXAID-ZZQKJMNASA-N 0 0 462.615 5.629 10 0 JKAERN CCC[C@@H](C)c1nc2c(cnn2-c2ccccc2)c(N2CCCN(C(=O)/C=C/c3ccccc3)CC2)n1 ZINC000035925963 569729351 /nfs/dbraw/zinc/72/93/51/569729351.db2.gz RPHVRGCVJQHYCG-KXKTWFEWSA-N 0 0 494.643 5.471 10 0 JKAERN CCC[C@H](C)c1nc2c(cnn2-c2ccccc2)c(N2CCCN(C(=O)/C=C/c3ccccc3)CC2)n1 ZINC000035925964 569729375 /nfs/dbraw/zinc/72/93/75/569729375.db2.gz RPHVRGCVJQHYCG-OFYULWLWSA-N 0 0 494.643 5.471 10 0 JKAERN CCCS(=O)(=O)Nc1ccc(F)c([C@H](O)c2c[nH]c3ccc(-c4ccc(Cl)cc4)cc32)c1F ZINC000095912915 569729436 /nfs/dbraw/zinc/72/94/36/569729436.db2.gz CFLKVPDMQITGRA-XMMPIXPASA-N 0 0 490.959 6.000 10 0 JKAERN C/C=C\Cn1c(C(=O)NCc2ccc3c(c2)OCO3)cc2c1cccc2OCc1ccccc1 ZINC000035928831 569731280 /nfs/dbraw/zinc/73/12/80/569731280.db2.gz WITBIFMVDFIFCW-IHWYPQMZSA-N 0 0 454.526 5.455 10 0 JKAERN CCC(CC)C(=O)N(Cc1cccc(F)c1)Cc1cc(NC(=O)c2cccs2)ccc1N(C)C ZINC000035947427 569734491 /nfs/dbraw/zinc/73/44/91/569734491.db2.gz WHXJYKKJZTUFNH-UHFFFAOYSA-N 0 0 481.637 6.171 10 0 JKAERN Cn1nc(-c2ccccc2)c(CN(C[C@@H]2CCCO2)C(=O)NC(C)(C)C)c1Oc1ccccc1 ZINC000035978851 569741598 /nfs/dbraw/zinc/74/15/98/569741598.db2.gz NXSRCHRVQUHHRD-QFIPXVFZSA-N 0 0 462.594 5.369 10 0 JKAERN CCc1nn(-c2ccccc2)c(Oc2ccccc2OC)c1CN(C(=O)c1ccc(F)cc1)C1CC1 ZINC000035980056 569741736 /nfs/dbraw/zinc/74/17/36/569741736.db2.gz KHTCVJSXOORIKI-UHFFFAOYSA-N 0 0 485.559 6.180 10 0 JKAERN CC1(C)C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5C[C@](C)(CO)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000098214462 569751099 /nfs/dbraw/zinc/75/10/99/569751099.db2.gz VMNWCCRDCHSHJU-CDNUXVSESA-N 0 0 456.755 7.820 10 0 JKAERN C[C@H](C(=O)NCc1ccc(F)cc1)n1c2ccccc2s/c1=N\C(=O)c1cccc(Cl)c1 ZINC000037428012 569789595 /nfs/dbraw/zinc/78/95/95/569789595.db2.gz PBVFEBGCKRUGGQ-QRUWRAHKSA-N 0 0 467.953 5.114 10 0 JKAERN Cc1s/c(=N\C(=O)c2ccccc2Cl)n(Cc2ccccc2C(=O)NCc2ccco2)c1C ZINC000037428109 569789758 /nfs/dbraw/zinc/78/97/58/569789758.db2.gz SNJGMBSMXAIMQP-FVDSYPCUSA-N 0 0 479.989 5.132 10 0 JKAERN O=C(NC1CCN(c2ccccc2C(=O)N[C@@H]2CCCc3ccccc32)CC1)c1ccc(Cl)cc1 ZINC000037525059 569793423 /nfs/dbraw/zinc/79/34/23/569793423.db2.gz MUSHDJKXQMAHAL-AREMUKBSSA-N 0 0 488.031 5.546 10 0 JKAERN O=C(NCc1ccccc1F)[C@H]1CC[C@@H](c2ccccc2)N(C(=O)Nc2ccc(F)cc2F)C1 ZINC000037546575 569794288 /nfs/dbraw/zinc/79/42/88/569794288.db2.gz DAYHBTCYSXRTMF-CYFREDJKSA-N 0 0 467.491 5.406 10 0 JKAERN O=C(NCc1ccccc1F)[C@@H]1CC[C@@H](c2ccccc2)N(C(=O)Nc2ccc(F)cc2F)C1 ZINC000037546577 569794297 /nfs/dbraw/zinc/79/42/97/569794297.db2.gz DAYHBTCYSXRTMF-DVECYGJZSA-N 0 0 467.491 5.406 10 0 JKAERN Cc1ccc(C(=O)N(Cc2cccc(F)c2)c2ccc(CC(=O)N(C)Cc3ccco3)cc2)cc1 ZINC000037557866 569795405 /nfs/dbraw/zinc/79/54/05/569795405.db2.gz AOCWZYQPQPDYPP-UHFFFAOYSA-N 0 0 470.544 5.775 10 0 JKAERN CCn1c(SCC(=O)c2ccc(F)cc2)nnc1[C@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000038535098 569802316 /nfs/dbraw/zinc/80/23/16/569802316.db2.gz YWEABFBQXZMVAZ-LBPRGKRZSA-N 0 0 481.380 5.210 10 0 JKAERN CC(C)(C)NC(=O)N(Cc1ccc(F)cc1)Cc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1 ZINC000040371894 569824102 /nfs/dbraw/zinc/82/41/02/569824102.db2.gz AQLSQEPOPBUZQQ-UHFFFAOYSA-N 0 0 488.556 5.243 10 0 JKAERN Cc1cccc(-c2nnc(NC(=O)[C@@H](Cc3ccccc3)NC(=O)c3cccc4ccccc43)s2)c1 ZINC000040364259 569824155 /nfs/dbraw/zinc/82/41/55/569824155.db2.gz SZBIQLPVVFNZNP-RUZDIDTESA-N 0 0 492.604 5.647 10 0 JKAERN CCC(CC)OC(=O)c1cc(-c2cc(C(=O)OC(CC)CC)c3ccccc3n2)nc2ccccc21 ZINC000048520831 569846084 /nfs/dbraw/zinc/84/60/84/569846084.db2.gz RYUWGVILSAEUEV-UHFFFAOYSA-N 0 0 484.596 7.141 10 0 JKAERN Cc1ccc(NC(=O)Oc2cccc3cccnc32)cc1NC(=O)Oc1cccc2cccnc21 ZINC000048524033 569846134 /nfs/dbraw/zinc/84/61/34/569846134.db2.gz LSTUMZINIHUSKV-UHFFFAOYSA-N 0 0 464.481 6.313 10 0 JKAERN O=C1N(C2CCCCC2)C[C@@]2(Cc3ccccc3)c3ccccc3N(Cc3ccccc3)[C@]12O ZINC000048533419 569846218 /nfs/dbraw/zinc/84/62/18/569846218.db2.gz VHMQGRSINLFOFD-KYJUHHDHSA-N 0 0 452.598 5.051 10 0 JKAERN O=C(OCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc(Cl)c2ccc(Cl)cc2n1 ZINC000048534009 569846226 /nfs/dbraw/zinc/84/62/26/569846226.db2.gz FGJLGJRCXASXQZ-UHFFFAOYSA-N 0 0 498.332 5.539 10 0 JKAERN Brc1cc(Br)c2c(c1)[C@H]1CC(c3ccc4ccccc4c3)=NN1CO2 ZINC000048533796 569846238 /nfs/dbraw/zinc/84/62/38/569846238.db2.gz LNQIXPZWSDZWSU-LJQANCHMSA-N 0 0 458.153 5.866 10 0 JKAERN Cc1c(Br)cccc1NC(=O)/C=C/c1ccc(-c2ccccc2C(F)(F)F)o1 ZINC000048534168 569846243 /nfs/dbraw/zinc/84/62/43/569846243.db2.gz UWVSYPUDOSWSIV-ZRDIBKRKSA-N 0 0 450.254 6.688 10 0 JKAERN Brc1cc(Br)c2c(c1)[C@@H]1CC(c3cccs3)=NN1C1(CCCCC1)O2 ZINC000048533772 569846254 /nfs/dbraw/zinc/84/62/54/569846254.db2.gz MUYWYDCRAYWUNW-INIZCTEOSA-N 0 0 482.241 6.477 10 0 JKAERN COc1ccc(C)cc1NC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000048544773 569846302 /nfs/dbraw/zinc/84/63/02/569846302.db2.gz HOPTYHNXJODSKP-RIYZIHGNSA-N 0 0 452.348 5.997 10 0 JKAERN O=C(/C=C/c1ccc(-c2ccccc2)s1)Nc1ccc([N+](=O)[O-])cc1I ZINC000048544479 569846304 /nfs/dbraw/zinc/84/63/04/569846304.db2.gz KUZHXVZTIKQTQA-DHZHZOJOSA-N 0 0 476.295 5.580 10 0 JKAERN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000048534482 569846308 /nfs/dbraw/zinc/84/63/08/569846308.db2.gz YGYPTAZWTSKKSO-QFIPXVFZSA-N 0 0 470.909 5.285 10 0 JKAERN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000048534238 569846324 /nfs/dbraw/zinc/84/63/24/569846324.db2.gz LPPJNZREUUECHW-QHCPKHFHSA-N 0 0 474.384 6.421 10 0 JKAERN O=C(/C=C/c1ccc(OCc2ccc(Br)cc2)cc1)Nc1ccc(Cl)cc1Cl ZINC000048544775 569846338 /nfs/dbraw/zinc/84/63/38/569846338.db2.gz SYPGLYLOESPULU-LFYBBSHMSA-N 0 0 477.185 6.987 10 0 JKAERN O=C(/C=C/c1ccc(-c2ccccc2C(F)(F)F)o1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000048544652 569846344 /nfs/dbraw/zinc/84/63/44/569846344.db2.gz WEZLJBFXEZAEOP-JXMROGBWSA-N 0 0 459.773 7.290 10 0 JKAERN Cc1ccc(NC(=O)/C=C/c2ccc(OCc3ccc(Br)cc3)cc2)cc1Cl ZINC000048544754 569846346 /nfs/dbraw/zinc/84/63/46/569846346.db2.gz LRAIGZIDNIVHSX-NTUHNPAUSA-N 0 0 456.767 6.642 10 0 JKAERN COc1cccc(/C=C/C(=O)Nc2c(C)cccc2[N+](=O)[O-])c1OCc1ccc(Cl)cc1 ZINC000048545535 569846356 /nfs/dbraw/zinc/84/63/56/569846356.db2.gz LBQIHXRMYDJGJQ-SDNWHVSQSA-N 0 0 452.894 5.796 10 0 JKAERN COc1cc(/C=C/C(=O)Nc2ccccc2C(F)(F)F)ccc1OCc1ccccc1Cl ZINC000048545954 569846368 /nfs/dbraw/zinc/84/63/68/569846368.db2.gz ZDFPGPVURFAUNR-ACCUITESSA-N 0 0 461.867 6.598 10 0 JKAERN COc1ccc(C(=O)C(=CNC(=S)Nc2cc([N+](=O)[O-])ccc2C)c2ccc(OC)cc2)cc1 ZINC000048547625 569846465 /nfs/dbraw/zinc/84/64/65/569846465.db2.gz ZEPJSKHSSWPLOT-PXLXIMEGSA-N 0 0 477.542 5.542 10 0 JKAERN O=C(C[C@@H](O)c1cccn(-c2ccccc2)c1=S)c1cc2cc(Br)ccc2oc1=O ZINC000048552526 569846613 /nfs/dbraw/zinc/84/66/13/569846613.db2.gz NHMGBFQGSOSEKZ-LJQANCHMSA-N 0 0 482.355 5.382 10 0 JKAERN CCOC(=O)[C@@H]1CCCCN1CC(=O)N1N=C(c2cc(C)ccc2C)C[C@@H]1c1ccc(Cl)cc1 ZINC000105010315 569850549 /nfs/dbraw/zinc/85/05/49/569850549.db2.gz WCNIOKLACYUWEK-LOSJGSFVSA-N 0 0 482.024 5.052 10 0 JKAERN CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)/C(=C/c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000118912718 569862860 /nfs/dbraw/zinc/86/28/60/569862860.db2.gz VUCBIDHGTAAXMW-HHPONGIWSA-N 0 0 464.646 6.586 10 0 JKAERN COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(C)=O)C[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118914462 569862919 /nfs/dbraw/zinc/86/29/19/569862919.db2.gz ZKHVKSAMEUAGEN-NYZZMCCFSA-N 0 0 490.681 5.708 10 0 JKAERN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](OC(C)=O)C[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118914464 569862925 /nfs/dbraw/zinc/86/29/25/569862925.db2.gz ZKHVKSAMEUAGEN-JNSHNWHWSA-N 0 0 490.681 5.708 10 0 JKAERN COc1ccc(N2CC(=O)N(c3ccc(Cl)cc3)[C@@H](/C(C)=C\c3ccccc3)C2=O)c(OC)c1 ZINC000208306428 569875258 /nfs/dbraw/zinc/87/52/58/569875258.db2.gz RIWDPEKSLDEZJI-GOACCAMTSA-N 0 0 476.960 5.209 10 0 JKAERN C1=C[C@H]2[C@@H](C1=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@@H]2C1=C(c1ccccc1)c1ccccc1 ZINC000215757884 569877701 /nfs/dbraw/zinc/87/77/01/569877701.db2.gz CZXSDGLQGVDPKP-SXZVTIDCSA-N 0 0 462.636 8.833 10 0 JKAERN O=C(Cc1ccccc1)N[C@H](Cc1cccc(OCc2ccccc2)c1)C(=O)OCc1ccccc1 ZINC000242548294 570053969 /nfs/dbraw/zinc/05/39/69/570053969.db2.gz LIFRYIXDZYCNJF-GDLZYMKVSA-N 0 0 479.576 5.279 10 0 JKAERN Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2C[C@H](C)O[C@@H](C)C2)CC[C@H](C(C)(C)C)C3)c1 ZINC000248112279 570074352 /nfs/dbraw/zinc/07/43/52/570074352.db2.gz NYZMMEHGWOEGPQ-BJLQDIEVSA-N 0 0 468.663 5.709 10 0 JKAERN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@@]6(CC[C@H](C)CN6C(C)=O)[C@H](C)[C@H]5[C@@]4(C)CC[C@H]32)C1 ZINC000253527807 570102681 /nfs/dbraw/zinc/10/26/81/570102681.db2.gz CUIHFVBXGFUGAP-OSYGLYBDSA-N 0 0 497.720 6.117 10 0 JKAERN CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@@H]2O[C@@H]2[C@H]2[C@@]4(C)CC[C@@H]4C(C)(C)C(=O)CC[C@]24C)[C@H]3C1 ZINC000263615139 570172667 /nfs/dbraw/zinc/17/26/67/570172667.db2.gz ATQBPBZOVWXRTA-HFVYDINXSA-N 0 0 468.678 6.104 10 0 JKAERN CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1 ZINC000263615439 570172807 /nfs/dbraw/zinc/17/28/07/570172807.db2.gz CKDZWMVGDHGMFR-NBBPMDFHSA-N 0 0 456.755 8.740 10 0 JKAERN C[C@@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@H]2CC[C@@H]2C(C)(C)C(=O)[C@@H]3O[C@@H]3[C@]12C ZINC000263618722 570173526 /nfs/dbraw/zinc/17/35/26/570173526.db2.gz VERMRDDEZDSADR-MFIZRHEDSA-N 0 0 460.699 5.386 10 0 JKAERN Cc1[nH]c2c(cccc2C(=O)N2CCC(Oc3cccc(CN(C)Cc4cscn4)c3)CC2)c1C ZINC000299778856 570176325 /nfs/dbraw/zinc/17/63/25/570176325.db2.gz OUYWSOLRSBYVRL-UHFFFAOYSA-N 0 0 488.657 5.557 10 0 JKAERN CC(C)=CCC[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC(=O)[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]12 ZINC000299817699 570177720 /nfs/dbraw/zinc/17/77/20/570177720.db2.gz OWDAIHNVLSQWBW-PSHKHVOJSA-N 0 0 468.678 6.029 10 0 biogenic JKAERN COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[C@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000390822569 570185371 /nfs/dbraw/zinc/18/53/71/570185371.db2.gz CVPGTSZIDQGGGX-GKEXKDLJSA-N 0 0 488.709 6.325 10 0 JKAERN CCCCC/C=C/C/C=C/C[C@H](C[C@@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H](NC)[C@H](C)CC ZINC000390822886 570185405 /nfs/dbraw/zinc/18/54/05/570185405.db2.gz MNDDAZUTOZCWFG-IWWOPSJDSA-N 0 0 477.730 6.907 10 0 JKAERN CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C=C[C@]45OC(=O)[C@@]6(CC[C@@H](C)[C@H](C)[C@@H]64)CC[C@@]5(C)[C@]3(C)CC[C@@H]2C1(C)C ZINC000169723161 290683988 /nfs/dbraw/zinc/68/39/88/290683988.db2.gz NCXOPROPMCEOMN-JBRBCHMJSA-N 0 0 496.732 7.111 10 0 biogenic JKAERN CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O ZINC000049872304 290695723 /nfs/dbraw/zinc/69/57/23/290695723.db2.gz PZBGHZIQCYOWLL-YMHFVTRVSA-N 0 0 458.727 5.966 10 0 biogenic JKAERN CC(C)(O)[C@@H]1OC[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)C[C@H]1O ZINC000254094670 291538787 /nfs/dbraw/zinc/53/87/87/291538787.db2.gz YHJGJKRPDMVIKU-RCWURECYSA-N 0 0 474.726 5.489 10 0 JKAERN COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000095913636 291586286 /nfs/dbraw/zinc/58/62/86/291586286.db2.gz OTDUGESKRJHFHR-AJNNAGPSSA-N 0 0 486.737 6.293 10 0 biogenic,in-vitro JKAERN Cc1ccc([C@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCc4c[nH]c5ccccc45)cc3N2)cc1 ZINC000003011863 194205474 /nfs/dbraw/zinc/20/54/74/194205474.db2.gz DLTHSPDIRJUFEY-IFMALSPDSA-N 0 0 467.495 5.306 10 0 JKAERN O=C(Oc1c2cccc3c4c(n(c32)c(=O)c1-c1ccccc1)CCCC4)c1cccc(C(F)(F)F)c1 ZINC000003139053 194230902 /nfs/dbraw/zinc/23/09/02/194230902.db2.gz MFFRNNLOZCAFKF-UHFFFAOYSA-N 0 0 487.477 6.674 10 0 JKAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)Nc1ccc(Cl)cc1Cl ZINC000003290854 194267220 /nfs/dbraw/zinc/26/72/20/194267220.db2.gz NHNPZZNFTGNTJD-UHFFFAOYSA-N 0 0 496.379 5.071 10 0 JKAERN CCCn1c2nnc(S[C@@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)n2c2ccccc2c1=O ZINC000003375297 194307161 /nfs/dbraw/zinc/30/71/61/194307161.db2.gz BSLHGXDRICMAFL-RUZDIDTESA-N 0 0 493.592 5.652 10 0 JKAERN CCCn1c2nnc(S[C@H](C(=O)c3c[nH]c4ccccc34)c3ccccc3)n2c2ccccc2c1=O ZINC000003375295 194307235 /nfs/dbraw/zinc/30/72/35/194307235.db2.gz BSLHGXDRICMAFL-VWLOTQADSA-N 0 0 493.592 5.652 10 0 JKAERN CC(C)(C)[C@@H]1CC[C@H]2OCCOCCO[C@H]3CC[C@@H](C(C)(C)C)C[C@H]3OCCOCCO[C@@H]2C1 ZINC000004134382 194380940 /nfs/dbraw/zinc/38/09/40/194380940.db2.gz SHJRQDXUSZYABF-JMLBKQIVSA-N 0 0 484.718 5.266 10 0 JKAERN CCOC(=O)[C@@H]1CCCN(C(=O)c2cc(-c3ccc(C)c(C)c3)nn2-c2cc(C)ccc2C)C1 ZINC000004197079 194383732 /nfs/dbraw/zinc/38/37/32/194383732.db2.gz WORRPSOPBUDKIY-HSZRJFAPSA-N 0 0 459.590 5.188 10 0 JKAERN CCOC(=O)[C@H]1CCCN(C(=O)c2cc(-c3ccc(C)c(C)c3)nn2-c2cc(C)ccc2C)C1 ZINC000004197081 194383866 /nfs/dbraw/zinc/38/38/66/194383866.db2.gz WORRPSOPBUDKIY-QHCPKHFHSA-N 0 0 459.590 5.188 10 0 JKAERN COc1ccc(-c2cn3c4ccc(C(=O)N5CCN(c6ccccc6F)CC5)cc4sc3n2)cc1 ZINC000009406390 194746837 /nfs/dbraw/zinc/74/68/37/194746837.db2.gz WGHJRJWZQZVPHR-UHFFFAOYSA-N 0 0 486.572 5.326 10 0 JKAERN Cc1ccc(NC(=O)[C@H](C)Sc2nnc3n2c2ccccc2c(=O)n3-c2cccc(C)c2C)c(C)c1 ZINC000012609478 195053490 /nfs/dbraw/zinc/05/34/90/195053490.db2.gz CKNNBPDSLIQFJL-FQEVSTJZSA-N 0 0 497.624 5.386 10 0 JKAERN Cc1ccc(-n2c3nnc(SCC(=O)N[C@H](C)CCCC(C)C)n3c3ccccc3c2=O)c(C)c1 ZINC000012633411 195065387 /nfs/dbraw/zinc/06/53/87/195065387.db2.gz HFZMRMVDAXQAEC-HXUWFJFHSA-N 0 0 491.661 5.073 10 0 JKAERN CC[C@@H](C)N(C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1cc(C)ccc1C)[C@@H](C)CC ZINC000012732833 195099307 /nfs/dbraw/zinc/09/93/07/195099307.db2.gz CAWSIVRSBWYDFK-BGYRXZFFSA-N 0 0 491.661 5.168 10 0 JKAERN COc1cc(CNCc2ccccn2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876366 195236095 /nfs/dbraw/zinc/23/60/95/195236095.db2.gz WSWPDGDUZMCYFR-UHFFFAOYSA-N 0 0 482.205 6.028 10 0 JKAERN [NH3+][C@H](CC(=O)[O-])[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1Cl ZINC000021301658 195293391 /nfs/dbraw/zinc/29/33/91/195293391.db2.gz UXMOVIIOTRVXOG-VWNXMTODSA-N 0 0 470.352 5.235 10 0 JKAERN [NH3+][C@@H](CC(=O)[O-])[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc2ccccc21 ZINC000021302182 195293605 /nfs/dbraw/zinc/29/36/05/195293605.db2.gz PTGDPMFUHMBYGC-XCZPVHLTSA-N 0 0 451.522 5.081 10 0 JKAERN COc1ccc(Cn2c3c(-c4ccc(F)cc4)sc(=S)n3c3ccccc3c2=O)cc1F ZINC000021353496 195297020 /nfs/dbraw/zinc/29/70/20/195297020.db2.gz SPFNIEMSJQINBX-UHFFFAOYSA-N 0 0 466.534 6.047 10 0 JKAERN CC(C)(C)OC(=O)N1CCC(c2[nH]nc3c2cc(Br)cc3Br)CC1 ZINC000059051832 195387145 /nfs/dbraw/zinc/38/71/45/195387145.db2.gz KBOZQQAMRSQXCK-UHFFFAOYSA-N 0 0 459.182 5.202 10 0 JKAERN Cc1cccc([C@H](CC(=O)C[C@@H](c2cccc(C)c2C)C2CCCCC2)C2CCCCC2)c1C ZINC000095933784 129940468 /nfs/dbraw/zinc/94/04/68/129940468.db2.gz SDMPNRCWQZRGND-CZNDPXEESA-N 0 0 458.730 9.298 10 0 JKAERN O=C(c1cccc(C2OCCO2)c1C1CCCC1)c1cccc(C2OCCO2)c1C1CCCC1 ZINC000095933934 129940712 /nfs/dbraw/zinc/94/07/12/129940712.db2.gz TVXPBHMVOQBDKM-UHFFFAOYSA-N 0 0 462.586 6.324 10 0 JKAERN O=S(=O)(c1ccccc1)n1cc(-c2nc(C(F)(F)F)cs2)c2cc(Br)cnc21 ZINC000095936990 129941933 /nfs/dbraw/zinc/94/19/33/129941933.db2.gz FXGRFLHBOMSXAU-UHFFFAOYSA-N 0 0 488.310 5.178 10 0 JKAERN CCC(=O)N1CCc2ccc(O[C@@H](C)C(=O)NCc3cccc(C)c3)cc2[C@H]1c1cccc(C)c1 ZINC000096281186 130027009 /nfs/dbraw/zinc/02/70/09/130027009.db2.gz JKKLDFXGQNVNEH-PZGXJGMVSA-N 0 0 470.613 5.271 10 0 JKAERN Cc1ccc(CN2c3ccc(F)cc3OC[C@@H]2CC(=O)N2CCC(Cc3ccccc3)CC2)cc1 ZINC000096323095 130067418 /nfs/dbraw/zinc/06/74/18/130067418.db2.gz JKQJYOOFUBILDS-MHZLTWQESA-N 0 0 472.604 5.773 10 0 JKAERN Cc1ccc(CN2c3ccc(F)cc3OC[C@H]2CC(=O)N2CCC(Cc3ccccc3)CC2)cc1 ZINC000096323096 130067464 /nfs/dbraw/zinc/06/74/64/130067464.db2.gz JKQJYOOFUBILDS-HHHXNRCGSA-N 0 0 472.604 5.773 10 0 JKAERN O=C1c2nn(-c3ccccc3)c(-c3cccs3)c2[C@H](c2cccc(O)c2)N1c1nccs1 ZINC000096336164 130073173 /nfs/dbraw/zinc/07/31/73/130073173.db2.gz JJUCLHXFYRTLEU-NRFANRHFSA-N 0 0 456.552 5.513 10 0 JKAERN Brc1ccccc1[C@H]1Oc2ccccc2[C@H]2CC(c3ccc4c(c3)OCCO4)=NN21 ZINC000012500609 518226311 /nfs/dbraw/zinc/22/63/11/518226311.db2.gz RCDHDFASOVGSOV-HYBUGGRVSA-N 0 0 463.331 5.463 10 0 JKAERN CC(=O)c1ccc(NC(=O)N2CCOc3ccc(COCc4ccc(Cl)cc4)cc3C2)cc1 ZINC000033170825 518369980 /nfs/dbraw/zinc/36/99/80/518369980.db2.gz WSZQEKBLJXXCSP-UHFFFAOYSA-N 0 0 464.949 5.686 10 0 JKAERN CC(C)(C)OC(=O)N1CCCC[C@H]1COc1nc2ccccc2n1Cc1cccc(Cl)c1 ZINC000095086627 518803081 /nfs/dbraw/zinc/80/30/81/518803081.db2.gz NMOBEYGHKBZCCK-FQEVSTJZSA-N 0 0 455.986 5.906 10 0 JKAERN CC(C)CC(=O)N(CC(=O)N1CCc2sccc2[C@@H]1COc1cccc(F)c1)Cc1ccco1 ZINC000036120803 519575526 /nfs/dbraw/zinc/57/55/26/519575526.db2.gz YMAGWBUQKXUNTI-QHCPKHFHSA-N 0 0 484.593 5.060 10 0 JKAERN CC(C)CC(=O)N1CCc2ccc(O[C@@H](C)C(=O)Nc3ccccc3)cc2[C@H]1c1cccc(F)c1 ZINC000037602064 519584516 /nfs/dbraw/zinc/58/45/16/519584516.db2.gz OTBVUHSXZHPVBU-WTYVLRPYSA-N 0 0 474.576 5.752 10 0 JKAERN CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)C(=O)[C@H]1C[C@H]1c1ccccc1 ZINC000016486308 519709915 /nfs/dbraw/zinc/70/99/15/519709915.db2.gz PKTBVTJUNWRVJA-PNIUZAESSA-N 0 0 472.654 5.511 10 0 JKAERN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccccc1 ZINC000012506550 519803206 /nfs/dbraw/zinc/80/32/06/519803206.db2.gz DQRWNVQUCUAZIB-QUAWNFPGSA-N 0 0 464.627 7.825 10 0 JKAERN CCOCCOc1nc(-c2cccc(F)c2)n(-c2ccc(NC(=O)CSc3ccccc3)cc2)n1 ZINC000035793884 520045143 /nfs/dbraw/zinc/04/51/43/520045143.db2.gz QAYNDFCMCOGLMQ-UHFFFAOYSA-N 0 0 492.576 5.220 10 0 JKAERN CCN(C)C(=O)c1coc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(Cl)cc2Cl)n1 ZINC000036065844 520223500 /nfs/dbraw/zinc/22/35/00/520223500.db2.gz XLYZRIMNWCGQCZ-UHFFFAOYSA-N 0 0 476.360 5.004 10 0 JKAERN CCN(C)C(=O)c1coc(CN(Cc2cccc(C(F)(F)F)c2)Cc2ccc(OC)cc2OC)n1 ZINC000036065401 520223861 /nfs/dbraw/zinc/22/38/61/520223861.db2.gz CBJNPUDKUMBNRU-UHFFFAOYSA-N 0 0 491.510 5.005 10 0 JKAERN CC1(C)C[C@H](O)[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000036383812 520559006 /nfs/dbraw/zinc/55/90/06/520559006.db2.gz YXTURDGNXCWFHX-NEPODAOMSA-N 0 0 458.727 6.112 10 0 JKAERN CCOc1ccc(OCC)c(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2ccc(Cl)cc23)c1 ZINC000033251387 521168488 /nfs/dbraw/zinc/16/84/88/521168488.db2.gz UJVKVOVXYCSUCN-UHFFFAOYSA-N 0 0 475.979 5.687 10 0 JKAERN CCC(=O)Nc1cccc([C@H]2OC(=O)N(Cc3ccc(C)cc3)[C@H]2C(=O)Nc2ccc(F)cc2)c1 ZINC000036219137 521228810 /nfs/dbraw/zinc/22/88/10/521228810.db2.gz NTTITLGEBNZWDO-JWQCQUIFSA-N 0 0 475.520 5.183 10 0 JKAERN CCN1CCN(c2c(Cl)cccc2NC(=O)[C@H](C)Oc2ccc(Cl)cc2Cl)CC1 ZINC000009720817 521696672 /nfs/dbraw/zinc/69/66/72/521696672.db2.gz CTJBNNLIAACODX-AWEZNQCLSA-N 0 0 456.801 5.195 10 0 JKAERN COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3cccc(C)c3)cnc2n1C[C@H]1CCCO1 ZINC000014746529 521770760 /nfs/dbraw/zinc/77/07/60/521770760.db2.gz ANCOJCFCONWPDW-HSZRJFAPSA-N 0 0 498.583 5.175 10 0 JKAERN CC[C@@H](C)NC(=O)Cn1c2c(-c3ccc(Cl)c(Cl)c3)sc(=S)n2c2ccccc2c1=O ZINC000021658210 522173019 /nfs/dbraw/zinc/17/30/19/522173019.db2.gz BHYWLCVZQRZQOU-GFCCVEGCSA-N 0 0 492.453 5.934 10 0 JKAERN CNc1cc(-c2cccnc2Nc2c(C)ccc3c2ccnc3Nc2ccc(Cl)cc2)ncn1 ZINC000045245544 522546289 /nfs/dbraw/zinc/54/62/89/522546289.db2.gz QLKGZBYGKCVLEX-UHFFFAOYSA-N 0 0 467.964 6.578 10 0 JKAERN COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4ccc(C)cc4C)c(C)o3)cc2)o1 ZINC000014884109 522966760 /nfs/dbraw/zinc/96/67/60/522966760.db2.gz BYYDUUQCJDNWHT-UHFFFAOYSA-N 0 0 473.529 5.189 10 0 JKAERN CC[C@H]1CCCCN1C(=O)Cn1c2c(-c3cccc(C)c3)sc(=S)n2c2ccccc2c1=O ZINC000020378670 523009728 /nfs/dbraw/zinc/00/97/28/523009728.db2.gz RHMUKAOHUUKAFP-IBGZPJMESA-N 0 0 477.655 5.812 10 0 JKAERN CCn1c(CCc2ccccc2NS(=O)(=O)c2ccc(NC(C)=O)c(Cl)c2)nc2ccccc21 ZINC000033275362 523184804 /nfs/dbraw/zinc/18/48/04/523184804.db2.gz YRIVGOUNVHWDNQ-UHFFFAOYSA-N 0 0 497.020 5.254 10 0 JKAERN COCCCN(Cc1cc2cc3c(cc2nc1-c1cccs1)OCO3)C(=O)c1ccc(OC)cc1 ZINC000014994749 523264410 /nfs/dbraw/zinc/26/44/10/523264410.db2.gz ZGQVEFNEXVXFPY-UHFFFAOYSA-N 0 0 490.581 5.380 10 0 JKAERN CN(Cc1ccco1)C(=O)Cc1cccc(N(Cc2ccc(F)cc2)C(=O)/C=C/c2ccccc2)c1 ZINC000037601098 523427724 /nfs/dbraw/zinc/42/77/24/523427724.db2.gz DYAHWSWQLXXCRI-SAPNQHFASA-N 0 0 482.555 5.866 10 0 JKAERN COCCN(Cc1cc2ccc(Cl)cc2nc1-c1cccc(C)c1)C(=O)c1csc(C)n1 ZINC000012247249 523742392 /nfs/dbraw/zinc/74/23/92/523742392.db2.gz KKJNDBMXNDIRJP-UHFFFAOYSA-N 0 0 466.006 5.917 10 0 JKAERN COCCN(Cc1cc2ccc(Cl)cc2nc1-c1ccccc1OC)C(=O)c1cncs1 ZINC000014886639 523742553 /nfs/dbraw/zinc/74/25/53/523742553.db2.gz YOGZZESXXXFGEY-UHFFFAOYSA-N 0 0 467.978 5.309 10 0 JKAERN CN(C(=O)Cn1c2c(-c3ccc(Cl)cc3)sc(=S)n2c2ccccc2c1=O)C1CCCCC1 ZINC000020378410 523855607 /nfs/dbraw/zinc/85/56/07/523855607.db2.gz FCFJHSNPLBWUPD-UHFFFAOYSA-N 0 0 498.073 6.157 10 0 JKAERN Cc1ccc(C)c(Cn2c3c(-c4cccc(Cl)c4)sc(=S)n3c3ccccc3c2=O)c1 ZINC000020378686 524111653 /nfs/dbraw/zinc/11/16/53/524111653.db2.gz CVXHYPUGMYSXRR-UHFFFAOYSA-N 0 0 463.027 7.031 10 0 JKAERN Cc1ccc(CN(CCc2c[nH]c3ccccc23)Cc2nc(C(=O)NCCc3ccccn3)co2)cc1 ZINC000036063963 524414952 /nfs/dbraw/zinc/41/49/52/524414952.db2.gz AAZIWLYERPULHN-UHFFFAOYSA-N 0 0 493.611 5.077 10 0 JKAERN C[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1nc2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000095090907 524516180 /nfs/dbraw/zinc/51/61/80/524516180.db2.gz LTSQGRHDVSDTCA-INIZCTEOSA-N 0 0 475.420 5.837 10 0 JKAERN COc1ccc(NC(=O)[C@H]2CC[C@H](c3ccccc3)N(C(=O)Nc3ccc(F)cc3F)C2)cc1 ZINC000037545885 524616532 /nfs/dbraw/zinc/61/65/32/524616532.db2.gz RXKOGGJXMNPRRW-MHECFPHRSA-N 0 0 465.500 5.597 10 0 JKAERN C[C@H]1CN(c2nc3ccccc3n2Cc2ccc(Br)cc2)CCN1C(=O)OC(C)(C)C ZINC000095090769 524675556 /nfs/dbraw/zinc/67/55/56/524675556.db2.gz ZZQOTKRDIICSGT-KRWDZBQOSA-N 0 0 485.426 5.293 10 0 JKAERN Cc1ccc(N2CCCN(Cc3c(F)cccc3F)C2=O)c(NC(=O)COc2ccccc2)c1 ZINC000034736095 524947024 /nfs/dbraw/zinc/94/70/24/524947024.db2.gz JNPFXKNSGCYRQP-UHFFFAOYSA-N 0 0 465.500 5.123 10 0 JKAERN Cc1ccccc1CSc1nnc2n1c1ccc(Cl)cc1c(=O)n2CCCOC(C)C ZINC000033256519 525188670 /nfs/dbraw/zinc/18/86/70/525188670.db2.gz IRICSDZZGMYSET-UHFFFAOYSA-N 0 0 456.999 5.113 10 0 JKAERN C[C@]1(C(=O)Nc2ccc(C(F)(F)F)cc2)CCC(=O)N1[C@@H](Cc1ccccc1)c1ccccc1 ZINC000033434020 525218417 /nfs/dbraw/zinc/21/84/17/525218417.db2.gz DQHRAKSXGOZLBQ-JYFHCDHNSA-N 0 0 466.503 6.009 10 0 JKAERN COc1ccc([C@@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(C)cc3s2)cc1OC1CCCC1 ZINC000033271546 525236079 /nfs/dbraw/zinc/23/60/79/525236079.db2.gz PPJAFCHKDOUVAR-IBGZPJMESA-N 0 0 488.613 5.903 10 0 JKAERN Cc1ccc(NC(=S)NC(=O)[C@@H](C(C)C)n2c(=O)c3ccccc3nc2-c2ccccc2)cc1 ZINC000033866475 525266104 /nfs/dbraw/zinc/26/61/04/525266104.db2.gz LOKUBIADRBRURB-HSZRJFAPSA-N 0 0 470.598 5.082 10 0 JKAERN COc1ccc([C@H]2CC(=O)Nc3c2c(C)nn3-c2nc3ccc(C)cc3s2)cc1OC1CCCC1 ZINC000033271547 525403119 /nfs/dbraw/zinc/40/31/19/525403119.db2.gz PPJAFCHKDOUVAR-LJQANCHMSA-N 0 0 488.613 5.903 10 0 JKAERN Cc1[nH]c2c(cccc2C(=O)N(Cc2ccc(OC[C@@H]3CCOC3)cc2)Cc2cccnc2)c1C ZINC000014970848 525418362 /nfs/dbraw/zinc/41/83/62/525418362.db2.gz AMSOJRYHONIVMR-XMMPIXPASA-N 0 0 469.585 5.438 10 0 JKAERN COc1ccc([C@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2cc(OC)ccc2OC)cc1 ZINC000021880040 525436255 /nfs/dbraw/zinc/43/62/55/525436255.db2.gz WLESWKJXTDMPGZ-SANMLTNESA-N 0 0 491.975 6.027 10 0 JKAERN Cc1c(C(=O)NCc2ccco2)cc(-c2ccccc2)n1CCSCc1c(F)cccc1Cl ZINC000012369512 525629865 /nfs/dbraw/zinc/62/98/65/525629865.db2.gz RWBFPFXVEVFCTG-UHFFFAOYSA-N 0 0 483.008 6.712 10 0 JKAERN Cc1ccc([C@@H](C)CCN(C)Cc2nnc(SCc3ccncc3)n2-c2cccc(Cl)c2)o1 ZINC000014881860 525680573 /nfs/dbraw/zinc/68/05/73/525680573.db2.gz WQBKTQVOJIUFGA-SFHVURJKSA-N 0 0 482.053 6.135 10 0 JKAERN COc1cccc(CN(Cc2nc(C(=O)NCc3ccc(F)cc3)co2)Cc2ccc(F)cc2)c1 ZINC000036072494 525927221 /nfs/dbraw/zinc/92/72/21/525927221.db2.gz FYFKAHBPCGGGAU-UHFFFAOYSA-N 0 0 477.511 5.094 10 0 JKAERN Cc1c2cc(Cl)ccc2[nH]c1C(=O)NC[C@@H](C)Oc1cccc(CN(C)Cc2cscn2)c1 ZINC000012279668 525950787 /nfs/dbraw/zinc/95/07/87/525950787.db2.gz CEHIKZWPUMTTOY-MRXNPFEDSA-N 0 0 483.037 5.416 10 0 JKAERN COc1cccc(C[C@@H](C2CCN(C(=O)c3cccc(F)c3F)CC2)N(C)C(=O)c2ccsc2)c1 ZINC000014952918 526073039 /nfs/dbraw/zinc/07/30/39/526073039.db2.gz AQZNTRYCTMBDBG-DEOSSOPVSA-N 0 0 498.595 5.271 10 0 JKAERN Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1Nc1ncccc1-c1ncnc2[nH]cnc21 ZINC000091352062 526221025 /nfs/dbraw/zinc/22/10/25/526221025.db2.gz IZMUESMOUQWUCQ-UHFFFAOYSA-N 0 0 455.909 5.373 10 0 JKAERN Fc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccc(Cl)cc2)cc1Cl ZINC000020457714 526352509 /nfs/dbraw/zinc/35/25/09/526352509.db2.gz NQGSBQASKGFRAE-UHFFFAOYSA-N 0 0 456.414 5.054 10 0 JKAERN O=C(CCC1CCCCC1)N1CCC([C@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 ZINC000014963939 526404651 /nfs/dbraw/zinc/40/46/51/526404651.db2.gz DLWHYGOUFPPPAI-LJAQVGFWSA-N 0 0 487.688 5.897 10 0 JKAERN O=C(NCCc1ccccc1)[C@H]1[C@H](c2ccc(Cl)cc2)[C@H](C(=O)c2ccccc2)[C@H]2C=CC=CN21 ZINC000035406241 526425474 /nfs/dbraw/zinc/42/54/74/526425474.db2.gz UXDMYZYPIWJCGG-BIYDSLDMSA-N 0 0 483.011 5.418 10 0 JKAERN O=C([C@@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1)N1CCN(Cc2ccccc2)CC1 ZINC000020508582 526518757 /nfs/dbraw/zinc/51/87/57/526518757.db2.gz JVOSCCVTDWBAFM-IZLXSDGUSA-N 0 0 499.680 5.316 10 0 JKAERN O=C([C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@@H]1c1cccs1)N1CCN(Cc2ccccc2)CC1 ZINC000020508575 526571549 /nfs/dbraw/zinc/57/15/49/526571549.db2.gz JVOSCCVTDWBAFM-WUFINQPMSA-N 0 0 499.680 5.316 10 0 JKAERN O=C(NCc1ccc(F)cc1)c1ccccc1N1CCC(NC(=O)c2ccc(C(F)(F)F)cc2)CC1 ZINC000037525114 526674282 /nfs/dbraw/zinc/67/42/82/526674282.db2.gz NKPLKOUNFCAUCU-UHFFFAOYSA-N 0 0 499.508 5.173 10 0 JKAERN O=C(CN(CC1CC1)C(=O)c1ccco1)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1 ZINC000036115969 526694318 /nfs/dbraw/zinc/69/43/18/526694318.db2.gz TXMACSKSDXOQBM-OAQYLSRUSA-N 0 0 485.005 5.052 10 0 JKAERN O=C(c1ccc2c(c1)OCO2)N(Cc1cccc(OC[C@H]2CC=CCC2)c1)Cc1ccccn1 ZINC000014980998 526728135 /nfs/dbraw/zinc/72/81/35/526728135.db2.gz YCSVNQVGUKPAGG-NRFANRHFSA-N 0 0 456.542 5.388 10 0 JKAERN O=C(c1ccc2cc[nH]c2c1)N1CCC[C@@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 ZINC000012218931 526732155 /nfs/dbraw/zinc/73/21/55/526732155.db2.gz AYSBHVZJNZOIHL-XMMPIXPASA-N 0 0 459.553 5.707 10 0 JKAERN O=C(NCc1ccccc1Cl)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12 ZINC000033251450 526748761 /nfs/dbraw/zinc/74/87/61/526748761.db2.gz MIZLOGIPXLZEDF-UHFFFAOYSA-N 0 0 480.796 5.330 10 0 JKAERN O=C(NCc1ccccn1)c1coc(CN(Cc2ccc(F)cc2)Cc2ccc(Cl)c(Cl)c2)n1 ZINC000036053809 526764959 /nfs/dbraw/zinc/76/49/59/526764959.db2.gz SRIZJMDKOAPERA-UHFFFAOYSA-N 0 0 499.373 5.648 10 0 JKAERN Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(F)c2F)CC1 ZINC000014986066 526800877 /nfs/dbraw/zinc/80/08/77/526800877.db2.gz WJFQBYZYTKRTAE-DEOSSOPVSA-N 0 0 466.528 5.102 10 0 JKAERN Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cc3cc(C)ccc3[nH]2)CC1 ZINC000014975019 526801065 /nfs/dbraw/zinc/80/10/65/526801065.db2.gz YUNCEVOGANGDEE-MUUNZHRXSA-N 0 0 483.612 5.613 10 0 JKAERN Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1F)C1CCN(C(=O)c2cc(C)cc(C)c2)CC1 ZINC000014885024 526801810 /nfs/dbraw/zinc/80/18/10/526801810.db2.gz OAZLOMROYAGYPR-MHZLTWQESA-N 0 0 476.592 5.580 10 0 JKAERN Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)C2C(C)(C)C2(C)C)CC1 ZINC000014881484 526802516 /nfs/dbraw/zinc/80/25/16/526802516.db2.gz NGAANFRITDNPMX-HSZRJFAPSA-N 0 0 468.613 5.331 10 0 JKAERN O=C(CN1Cc2ccccc2O[C@H](c2ccsc2)C1)NCc1nc(-c2ccccc2)cs1 ZINC000014979744 526823437 /nfs/dbraw/zinc/82/34/37/526823437.db2.gz BOTQYQSKMUSIFM-QHCPKHFHSA-N 0 0 461.612 5.124 10 0 JKAERN O=C(COCc1ccccc1)N1CCC(n2nc(-c3ccccc3)cc2-c2ccccc2)CC1 ZINC000023453278 526939379 /nfs/dbraw/zinc/93/93/79/526939379.db2.gz OANREAOTMBCKDW-UHFFFAOYSA-N 0 0 451.570 5.597 10 0 JKAERN O=S(=O)(Cc1ccccc1)N1CCC(n2c3ccc(C(F)(F)F)cc3nc2[C@H]2CCCO2)CC1 ZINC000014981951 527196199 /nfs/dbraw/zinc/19/61/99/527196199.db2.gz JZOIXGNNAARDSN-JOCHJYFZSA-N 0 0 493.551 5.074 10 0 JKAERN O=C(Cc1cccc(N(Cc2ccc(F)cc2)C(=O)c2ccc(Cl)cc2)c1)NC[C@H]1CCCO1 ZINC000037601419 527266742 /nfs/dbraw/zinc/26/67/42/527266742.db2.gz ISZGSPHWJLFSOK-RUZDIDTESA-N 0 0 480.967 5.164 10 0 JKAERN O=C(Cc1cccc(N(Cc2ccc(F)cc2)C(=O)Cc2cccs2)c1)NCc1ccco1 ZINC000037600730 527267048 /nfs/dbraw/zinc/26/70/48/527267048.db2.gz HIHVRJKGWDFAOG-UHFFFAOYSA-N 0 0 462.546 5.115 10 0 JKAERN O=C(Cn1c2c(-c3ccc(Cl)c(Cl)c3)sc(=S)n2c2ccccc2c1=O)N1CCCC1 ZINC000021658243 527357606 /nfs/dbraw/zinc/35/76/06/527357606.db2.gz BKZQBATUXRNQCI-UHFFFAOYSA-N 0 0 490.437 5.641 10 0 JKAERN Nc1cc(-c2ccccc2)ccc1Cn1cncc1CNc1ccc(Cl)c(-c2ccccc2)c1 ZINC000040974066 527439995 /nfs/dbraw/zinc/43/99/95/527439995.db2.gz LEHXVLBINZJAOJ-UHFFFAOYSA-N 0 0 465.000 7.113 10 0 JKAERN O=c1c2ccccc2n2c(=S)sc(-c3cccc(Cl)c3)c2n1Cc1ccccc1F ZINC000020378678 527463571 /nfs/dbraw/zinc/46/35/71/527463571.db2.gz GAPPSBJDWVGLQD-UHFFFAOYSA-N 0 0 452.963 6.553 10 0 JKAERN O=c1c2ccccc2n2c(=S)sc(-c3ccc(Cl)cc3)c2n1Cc1ccccc1F ZINC000020378366 527463646 /nfs/dbraw/zinc/46/36/46/527463646.db2.gz KWORLKAZUGBZEY-UHFFFAOYSA-N 0 0 452.963 6.553 10 0 JKAERN FC(F)(F)c1cc(-c2ccccc2C(F)(F)F)cc2[nH]c(C3=NOC4(C3)CCCCC4)nc21 ZINC000066100415 527679315 /nfs/dbraw/zinc/67/93/15/527679315.db2.gz VSMFCZZEKTVDHM-UHFFFAOYSA-N 0 0 467.413 7.095 10 0 in-vivo JKAERN COC(=O)[C@@]12CCC3=C(CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@@]34C)[C@@H]1CC(C)(C)CC2 ZINC000096023814 536581078 /nfs/dbraw/zinc/58/10/78/536581078.db2.gz HVJLCVYGDWRBEN-DVXVSMJQSA-N 0 0 456.711 7.076 10 0 JKAERN Cc1cccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)NCCc3ccccc3)c2)c1C ZINC000000748969 553776893 /nfs/dbraw/zinc/77/68/93/553776893.db2.gz IBJBRWCLYFLSGQ-UHFFFAOYSA-N 0 0 456.590 5.520 10 0 JKAERN Oc1c2ccccc2c(-c2cc(N3CCCCC3)c(O)c3ccccc32)cc1N1CCCCC1 ZINC000001639014 553981188 /nfs/dbraw/zinc/98/11/88/553981188.db2.gz PBWRKFLYAGYRHA-UHFFFAOYSA-N 0 0 452.598 7.052 10 0 JKAERN Cc1ccc(C(=O)Nc2ccc3nc(S[C@H](C)C(=O)Nc4c(C)cc(C)cc4C)sc3c2)cc1 ZINC000003097318 554425713 /nfs/dbraw/zinc/42/57/13/554425713.db2.gz OTLGIOJOQHEDNL-LJQANCHMSA-N 0 0 489.666 6.902 10 0 JKAERN O=C(/C=C/c1ccccc1)Nc1ccc2nc(SCC(=O)NCc3ccccc3)sc2c1 ZINC000003097183 554425814 /nfs/dbraw/zinc/42/58/14/554425814.db2.gz YMHSZXJMJBYZLT-SDNWHVSQSA-N 0 0 459.596 5.357 10 0 JKAERN Cc1ccc(C(=O)Nc2ccc3nc(S[C@@H](C)C(=O)Nc4c(C)cc(C)cc4C)sc3c2)cc1 ZINC000003097317 554425832 /nfs/dbraw/zinc/42/58/32/554425832.db2.gz OTLGIOJOQHEDNL-IBGZPJMESA-N 0 0 489.666 6.902 10 0 JKAERN CCc1ccc(NC(=O)c2ccc(Oc3ccc(C(=O)Nc4ccc(CC)cc4)cc3)cc2)cc1 ZINC000003146028 554427721 /nfs/dbraw/zinc/42/77/21/554427721.db2.gz YOGFKVCKGUVDEN-UHFFFAOYSA-N 0 0 464.565 7.108 10 0 JKAERN O=C(Nc1ccccc1C(F)(F)F)c1cc2nc(-c3ccccc3)cc(-c3ccccc3)n2n1 ZINC000008589785 554602301 /nfs/dbraw/zinc/60/23/01/554602301.db2.gz UZQLIVAOVBWVQN-UHFFFAOYSA-N 0 0 458.443 6.334 10 0 JKAERN CCCCSCCCNC(=O)c1ccc(-c2nc(C[S@](=O)c3ccc(C)cc3)c(C)o2)cc1 ZINC000009212083 554982445 /nfs/dbraw/zinc/98/24/45/554982445.db2.gz GGYAKAXMBGXVNU-MGBGTMOVSA-N 0 0 484.687 5.919 10 0 JKAERN CCCCSCCCNC(=O)c1ccc(-c2nc(C[S@@](=O)c3ccc(C)cc3)c(C)o2)cc1 ZINC000009212082 554982478 /nfs/dbraw/zinc/98/24/78/554982478.db2.gz GGYAKAXMBGXVNU-XIFFEERXSA-N 0 0 484.687 5.919 10 0 JKAERN CCOC(=O)c1c2cc(OC(C)=O)ccc2n(-c2ccccc2)c1CSc1nc2ccccc2[nH]1 ZINC000009556760 555351622 /nfs/dbraw/zinc/35/16/22/555351622.db2.gz GWGCTSFELQHPDJ-UHFFFAOYSA-N 0 0 485.565 5.901 10 0 JKAERN FC(F)(F)c1cc(N2N=N[C@@H]3[C@@H]4C[C@@H]([C@@H]5CCC[C@H]45)[C@@]32N2CCOCC2)cc(C(F)(F)F)c1 ZINC000013464588 555401266 /nfs/dbraw/zinc/40/12/66/555401266.db2.gz SYYXOZXRKZQNOP-BIEDPOGDSA-N 0 0 474.449 5.375 10 0 JKAERN COc1cc2c(cc1OC)[C@@H](C(=O)Nc1ccc(C)cc1Cl)[C@H](c1ccccc1F)N(C)C2=O ZINC000009776856 555495403 /nfs/dbraw/zinc/49/54/03/555495403.db2.gz HHMXVCHEUBCNQM-RPWUZVMVSA-N 0 0 482.939 5.354 10 0 JKAERN COc1ccccc1N1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc(Cl)cc3)N2C1=S ZINC000009973323 555573933 /nfs/dbraw/zinc/57/39/33/555573933.db2.gz XRTTZJKHAYBZDQ-XUZZJYLKSA-N 0 0 473.985 5.478 10 0 JKAERN C[C@H]1CN(C(=O)c2c(NC(=O)c3cccc(Cl)c3)sc3c2CC[C@@H](C(C)(C)C)C3)C[C@H](C)O1 ZINC000009994698 555588728 /nfs/dbraw/zinc/58/87/28/555588728.db2.gz NUFFFWCZKLJYJP-XYJFISCASA-N 0 0 489.081 6.054 10 0 JKAERN C[C@H]1CN(C(=O)c2c(NC(=O)c3ccccc3Cl)sc3c2CC[C@@H](C(C)(C)C)C3)C[C@H](C)O1 ZINC000009994964 555588740 /nfs/dbraw/zinc/58/87/40/555588740.db2.gz BHTLOIZTJUXCIY-YESZJQIVSA-N 0 0 489.081 6.054 10 0 JKAERN COc1ccccc1CNCc1ccc(-c2ccc(Br)cc2Br)o1 ZINC000013720867 555596308 /nfs/dbraw/zinc/59/63/08/555596308.db2.gz URMDRFOXIPDICK-UHFFFAOYSA-N 0 0 451.158 5.770 10 0 JKAERN CCOc1cccc(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OCc1ccccc1F ZINC000013730037 555602855 /nfs/dbraw/zinc/60/28/55/555602855.db2.gz UVKZHPVBOYCRJZ-XMMPIXPASA-N 0 0 462.521 5.070 10 0 JKAERN CCOc1cccc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OCc1ccccc1Cl ZINC000013729839 555602904 /nfs/dbraw/zinc/60/29/04/555602904.db2.gz QMUJFARRDFYJRM-DEOSSOPVSA-N 0 0 478.976 5.585 10 0 JKAERN Cc1c(C[NH2+]Cc2ccc(C(=O)[O-])cc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000010315630 555682221 /nfs/dbraw/zinc/68/22/21/555682221.db2.gz HJKAJFQHNJHTKL-UHFFFAOYSA-N 0 0 453.369 6.293 10 0 JKAERN COc1cc(Cl)cc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OCc1ccccc1 ZINC000010475457 555719196 /nfs/dbraw/zinc/71/91/96/555719196.db2.gz CDVIRZYEJUAAAA-QHCPKHFHSA-N 0 0 464.949 5.194 10 0 JKAERN O=C(Cc1csc(-c2c(Cl)cccc2Cl)n1)NCc1ccc(N2CCCC2=O)cc1 ZINC000014197830 555729496 /nfs/dbraw/zinc/72/94/96/555729496.db2.gz DUKWKXCJGLVUSX-UHFFFAOYSA-N 0 0 460.386 5.103 10 0 JKAERN COc1ccc(-c2csc(Nc3ccc(I)cc3)n2)cc1Br ZINC000020258434 555744177 /nfs/dbraw/zinc/74/41/77/555744177.db2.gz RUPQBSCYVGFGGC-UHFFFAOYSA-N 0 0 487.160 5.929 10 0 JKAERN COc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2Oc2ccccc2-c2ccccc2)cc1OC ZINC000020258900 555744431 /nfs/dbraw/zinc/74/44/31/555744431.db2.gz QTNUBIZSRGABOU-UHFFFAOYSA-N 0 0 493.481 7.434 10 0 JKAERN COc1ccc(CN(C[C@H]2CCCO2)C(=S)Nc2ccccc2C(F)(F)F)cc1OC ZINC000020259073 555744714 /nfs/dbraw/zinc/74/47/14/555744714.db2.gz JPYTVNUGLIKSRR-MRXNPFEDSA-N 0 0 454.514 5.101 10 0 JKAERN O=C(Cc1ccccc1)Nc1ccc(C(=O)Nc2nnc(CSCc3ccccc3)s2)cc1 ZINC000020369654 555787529 /nfs/dbraw/zinc/78/75/29/555787529.db2.gz JERNXUGYOKUWQT-UHFFFAOYSA-N 0 0 474.611 5.405 10 0 JKAERN COc1cc(CN(Cc2ccco2)C(=S)Nc2ccc(C)c(Cl)c2)cc(OC)c1OC ZINC000020395408 555787586 /nfs/dbraw/zinc/78/75/86/555787586.db2.gz MXQUMMZYSWLHQY-UHFFFAOYSA-N 0 0 460.983 5.666 10 0 JKAERN S=C(Nc1cccc(Cl)c1Cl)N(CCCN1CCOCC1)Cc1ccc(Cl)cc1 ZINC000020429018 555791098 /nfs/dbraw/zinc/79/10/98/555791098.db2.gz PSMSPKXTUSKTCS-UHFFFAOYSA-N 0 0 472.869 5.568 10 0 JKAERN O=C(Nc1cc(Br)c(Br)c(Br)c1)[C@H]1CC(F)(F)C1(F)F ZINC000020428736 555791156 /nfs/dbraw/zinc/79/11/56/555791156.db2.gz YDIXOUUASLAQPD-RXMQYKEDSA-N 0 0 483.879 5.203 10 0 JKAERN O=C(Nc1cc(Br)c(Br)c(Br)c1)[C@@H]1CC(F)(F)C1(F)F ZINC000020428734 555791167 /nfs/dbraw/zinc/79/11/67/555791167.db2.gz YDIXOUUASLAQPD-YFKPBYRVSA-N 0 0 483.879 5.203 10 0 JKAERN COc1ccccc1NC(=O)c1c2c(sc1NC(=O)c1ccccc1C)C[C@H](C(C)(C)C)CC2 ZINC000020418421 555791180 /nfs/dbraw/zinc/79/11/80/555791180.db2.gz UALRUTHTNRXVNQ-GOSISDBHSA-N 0 0 476.642 6.721 10 0 JKAERN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccco3)c2C(=O)Nc2cccc3ccccc32)C1 ZINC000020467902 555791409 /nfs/dbraw/zinc/79/14/09/555791409.db2.gz LGRAQAHSMZFJCI-SFHVURJKSA-N 0 0 472.610 7.150 10 0 JKAERN O=C(Nc1ccc2[nH]c(-c3cc(NC(=O)C4CCCCC4)ccc3O)nc2c1)C1CCCCC1 ZINC000020494070 555791782 /nfs/dbraw/zinc/79/17/82/555791782.db2.gz DAVQCNZRXVMPRM-UHFFFAOYSA-N 0 0 460.578 5.973 10 0 JKAERN O=C1NC(=S)SC1=Cc1cc(Br)ccc1OCCOCCOc1ccccc1 ZINC000020530003 555796072 /nfs/dbraw/zinc/79/60/72/555796072.db2.gz MGIXRCMHBUHITM-AQTBWJFISA-N 0 0 480.405 5.253 10 0 JKAERN O=C(c1nn2c(c1Br)N[C@@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCCc2ccccc21 ZINC000020533673 555805236 /nfs/dbraw/zinc/80/52/36/555805236.db2.gz NEXRCAWPJRZKFX-CJNGLKHVSA-N 0 0 495.299 5.492 10 0 JKAERN O=C(c1ccc(C(=O)N2c3ccccc3[C@H]3C=CC=C[C@H]32)cc1)n1c2ccccc2c2ccccc21 ZINC000020533921 555805797 /nfs/dbraw/zinc/80/57/97/555805797.db2.gz HRICFFMEUXTBOV-YIXXDRMTSA-N 0 0 466.540 6.722 10 0 JKAERN CC(C)c1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@H]5CCCC[C@@H]5C4=O)cc3s2)cc1 ZINC000020550310 555807013 /nfs/dbraw/zinc/80/70/13/555807013.db2.gz BDUIJAZLUYGCQN-PMACEKPBSA-N 0 0 493.654 5.830 10 0 JKAERN C[C@H](NC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@@H](C(C)(C)C)C2)c1ccccc1 ZINC000020551383 555807525 /nfs/dbraw/zinc/80/75/25/555807525.db2.gz WVXBKLKMJXDOLZ-FUHWJXTLSA-N 0 0 466.672 6.704 10 0 JKAERN Cc1ccc(OCC(=O)N2CCC([C@@H](Cc3ccccc3)N(C)C(=O)c3cccs3)CC2)cc1 ZINC000014994687 555842658 /nfs/dbraw/zinc/84/26/58/555842658.db2.gz ZTJUNXKBAMRWOF-RUZDIDTESA-N 0 0 476.642 5.057 10 0 JKAERN Cc1ncc2c(c1CNC(=O)Cc1ccsc1)CCN(C(=O)C(c1ccccc1)c1ccccc1)C2 ZINC000011970864 555873715 /nfs/dbraw/zinc/87/37/15/555873715.db2.gz PSYVQSXTTSKPDZ-UHFFFAOYSA-N 0 0 495.648 5.027 10 0 JKAERN CO[C@H]1[C@H](NC(=O)C(C)C)c2ccccc2C12CCN(C(=O)c1cccc(-c3ccc(C)o3)c1)CC2 ZINC000011971404 555873971 /nfs/dbraw/zinc/87/39/71/555873971.db2.gz NBQLJKIBFNNRAK-SXOMAYOGSA-N 0 0 486.612 5.271 10 0 JKAERN O=C(CC1CCCC1)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@@H]2CCOC2)C1 ZINC000012122012 555909244 /nfs/dbraw/zinc/90/92/44/555909244.db2.gz JWHVXVUOKYTZFA-JOCHJYFZSA-N 0 0 477.626 6.037 10 0 JKAERN Cc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc4c(c3)OCO4)c(-c3cccs3)nc2c1 ZINC000012129993 555911304 /nfs/dbraw/zinc/91/13/04/555911304.db2.gz AKUKCEJTKLRQTD-JOCHJYFZSA-N 0 0 486.593 5.822 10 0 JKAERN COCCCN(Cc1cc2ccc(C)cc2nc1-c1cccc(Cl)c1)C(=O)Cc1ccsc1 ZINC000012150687 555922732 /nfs/dbraw/zinc/92/27/32/555922732.db2.gz QNBGLBQNECGKDQ-UHFFFAOYSA-N 0 0 479.045 6.533 10 0 JKAERN COc1ccccc1Cc1nc2ccccc2nc1SCC(=O)Nc1cccc(C(C)=O)c1 ZINC000015865576 556042179 /nfs/dbraw/zinc/04/21/79/556042179.db2.gz SPUVNULJSRKFDO-UHFFFAOYSA-N 0 0 457.555 5.163 10 0 JKAERN CC(=O)Nc1ccc(S(=O)(=O)N2CCC(CCc3ccc(-c4ccccc4)cc3)CC2)cc1 ZINC000023334013 556043677 /nfs/dbraw/zinc/04/36/77/556043677.db2.gz GQYGMFSWMMAABY-UHFFFAOYSA-N 0 0 462.615 5.346 10 0 JKAERN Cc1nnc(-c2nn(-c3ccc(C(=O)N(C)Cc4ccccc4)cc3)c(-c3ccc(F)cc3)c2C)o1 ZINC000025162755 556200870 /nfs/dbraw/zinc/20/08/70/556200870.db2.gz JZJNHRCHKQQOOT-UHFFFAOYSA-N 0 0 481.531 5.617 10 0 JKAERN O=C(CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S)N1CCC(Cc2ccccc2)CC1 ZINC000026771401 556260880 /nfs/dbraw/zinc/26/08/80/556260880.db2.gz UCIOSWFNTJZDHK-NKFKGCMQSA-N 0 0 499.101 5.803 10 0 JKAERN COc1ccc(OC)c2nc(N(C)C)c(CN(Cc3ccco3)C(=O)c3ccc(C)cc3)cc12 ZINC000019113627 556331038 /nfs/dbraw/zinc/33/10/38/556331038.db2.gz ONEVVANZWLOKMR-UHFFFAOYSA-N 0 0 459.546 5.062 10 0 JKAERN CC(C)(C)c1cc(C(C)(C)C)c(O)c(Sc2c(O)c(C(C)(C)C)cc(C(C)(C)C)c2O)c1O ZINC000031576221 556399453 /nfs/dbraw/zinc/39/94/53/556399453.db2.gz JHCCIUPVUCVKIJ-UHFFFAOYSA-N 0 0 474.707 7.850 10 0 JKAERN Cc1ccc(O[C@]2(c3ccccc3)OC(=O)[C@@](Oc3ccc(C)cc3)(c3ccccc3)OC2=O)cc1 ZINC000032105359 556417787 /nfs/dbraw/zinc/41/77/87/556417787.db2.gz DUTBUKUMFSZCHI-LOYHVIPDSA-N 0 0 480.516 5.567 10 0 JKAERN Cc1ccc(O[C@@]2(c3ccccc3)OC(=O)[C@](Oc3ccc(C)cc3)(c3ccccc3)OC2=O)cc1 ZINC000032105362 556417801 /nfs/dbraw/zinc/41/78/01/556417801.db2.gz DUTBUKUMFSZCHI-KYJUHHDHSA-N 0 0 480.516 5.567 10 0 JKAERN CCN(c1ccc(C(C)C)cc1SC)c1nc(C)cc(N2CC=C(c3cccc(F)c3)CC2)n1 ZINC000002003126 562924327 /nfs/dbraw/zinc/92/43/27/562924327.db2.gz DDSMCPASYQDKFS-UHFFFAOYSA-N 0 0 476.665 7.221 10 0 in-vitro JKAERN Cc1onc(-c2ccccc2Cl)c1C(=O)Nc1c2c(nn1-c1ccccc1C)CSC2 ZINC000004035271 562932013 /nfs/dbraw/zinc/93/20/13/562932013.db2.gz HAXTVNOPVATOCD-UHFFFAOYSA-N 0 0 450.951 5.797 10 0 JKAERN CC(C)Cc1ccc([C@@H](C)C(=O)OCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000004213393 562932711 /nfs/dbraw/zinc/93/27/11/562932711.db2.gz ROZHWGHNJMGUJH-HXUWFJFHSA-N 0 0 462.556 5.373 10 0 in-man JKAERN O=C(Nc1ccc(Cl)c(Cl)c1)N1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccc(Cl)cc1 ZINC000006041182 562936625 /nfs/dbraw/zinc/93/66/25/562936625.db2.gz QJXKUMIIQCDARM-WMZHIEFXSA-N 0 0 470.787 7.202 10 0 JKAERN CCC[C@@H]1Cc2cc(OCc3cccc(CSc4ccncc4)c3)c(Cl)c(Cl)c2C1=O ZINC000006744956 562938269 /nfs/dbraw/zinc/93/82/69/562938269.db2.gz BBGQXRGCVLXCQO-GOSISDBHSA-N 0 0 472.437 7.415 10 0 JKAERN COc1ccc([C@@H]2c3c4ccccc4n(C)c3C(=O)N2CC(=O)Nc2ccccc2Cl)cc1 ZINC000008594062 562943458 /nfs/dbraw/zinc/94/34/58/562943458.db2.gz BQXCWKVBFBFEMF-XMMPIXPASA-N 0 0 459.933 5.024 10 0 aggregator JKAERN CCN(CC)C(=O)c1ccc2c(c1)N(Cc1ccc(C(F)(F)F)cc1)C(=O)c1ccccc1S2 ZINC000008595358 562943819 /nfs/dbraw/zinc/94/38/19/562943819.db2.gz PDXHSCZCQBMWRE-UHFFFAOYSA-N 0 0 484.543 6.499 10 0 JKAERN CN1CCN(C(=O)c2ccc3c(c2)N(Cc2c(F)cccc2Cl)C(=O)c2ccccc2S3)CC1 ZINC000008595311 562943829 /nfs/dbraw/zinc/94/38/29/562943829.db2.gz KHTBRACCSUODEU-UHFFFAOYSA-N 0 0 496.007 5.178 10 0 JKAERN Cc1oc(-c2cccc(NC(=O)c3ccoc3C)c2)nc1CNC(=O)c1ccc2ccccc2n1 ZINC000011788817 562957691 /nfs/dbraw/zinc/95/76/91/562957691.db2.gz QYLNEUGKYQDYCZ-UHFFFAOYSA-N 0 0 466.497 5.282 10 0 JKAERN Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)CN3Cc3ccc(C)cc3)ccc2s1 ZINC000011912472 562957966 /nfs/dbraw/zinc/95/79/66/562957966.db2.gz NQBOREJOJRFQPI-GGAORHGYSA-N 0 0 474.655 5.682 10 0 JKAERN COc1cccc(-c2nc3cc4c(cc3cc2CN(C(=O)c2cc(C)nn2C)C2CC2)CCC4)c1OC ZINC000012031315 562958768 /nfs/dbraw/zinc/95/87/68/562958768.db2.gz UZEUCLCVBANUOI-UHFFFAOYSA-N 0 0 496.611 5.254 10 0 JKAERN COC(=O)c1cccc(NC(=O)Nc2ccccc2)c1CN1CCC(Cc2ccc(F)cc2)CC1 ZINC000013475851 562967149 /nfs/dbraw/zinc/96/71/49/562967149.db2.gz IYAXVOVEBDKYET-UHFFFAOYSA-N 0 0 475.564 5.711 10 0 JKAERN CCCCOc1cc(C(=O)Nc2c(Br)cncc2Br)ccc1OC ZINC000013737022 562985911 /nfs/dbraw/zinc/98/59/11/562985911.db2.gz BXVPBVNVDVADOP-UHFFFAOYSA-N 0 0 458.150 5.046 10 0 JKAERN CP(C)(=O)c1ccc(Nc2nc(C3CCCC3)nc3c2ncn3CCc2cccc(O)c2)cc1 ZINC000013981078 563005241 /nfs/dbraw/zinc/00/52/41/563005241.db2.gz VVOYROSONSLQQK-UHFFFAOYSA-N 0 0 475.533 5.424 10 0 in-vitro JKAERN CSc1c(Br)[nH]c2cc(Br)c(Br)c(Br)c21 ZINC000014769657 563006353 /nfs/dbraw/zinc/00/63/53/563006353.db2.gz DXKZUNOMDOVWPE-UHFFFAOYSA-N 0 0 478.829 5.940 10 0 JKAERN Fc1ccc(CN(Cc2ccccc2)[C@H](c2cccs2)c2nnnn2C2CCCCC2)cc1 ZINC000020098726 563015601 /nfs/dbraw/zinc/01/56/01/563015601.db2.gz KYDHPCWYILKKLP-RUZDIDTESA-N 0 0 461.610 6.171 10 0 aggregator JKAERN CCOP(=O)(OCC)C(C[C@@H](C(=O)OC)c1ccccc1)P(=O)(OCC)OCC ZINC000027518352 563044536 /nfs/dbraw/zinc/04/45/36/563044536.db2.gz XANBWKKRVKIYDU-QGZVFWFLSA-N 0 0 450.405 5.192 10 0 JKAERN CCN(CC)c1ccc(NC(=O)c2c(CCOC)onc2-c2c(Cl)cccc2Cl)cc1 ZINC000028386883 563063344 /nfs/dbraw/zinc/06/33/44/563063344.db2.gz JPKSHJYZFZSUPL-UHFFFAOYSA-N 0 0 462.377 5.936 10 0 JKAERN CC(C)(C)Oc1cccc(C(=O)N2CCCC2)c1OCc1csc(-c2ccc(Cl)cc2)n1 ZINC000028525168 563067460 /nfs/dbraw/zinc/06/74/60/563067460.db2.gz UBCAOHALVUOMMC-UHFFFAOYSA-N 0 0 471.022 6.456 10 0 JKAERN COc1cc2nccc(Oc3ccc4c(cccc4C(=O)Nc4cc(C(C)(C)C)on4)c3)c2cc1OC ZINC000029133975 563097684 /nfs/dbraw/zinc/09/76/84/563097684.db2.gz ZWQPZFHCKLZVGB-UHFFFAOYSA-N 0 0 497.551 6.735 10 0 JKAERN O=C(C=Cc1ccccc1)Nc1ccc(-c2nc3cc(NC(=O)C=Cc4ccccc4)ccc3[nH]2)cc1 ZINC000033388099 563110600 /nfs/dbraw/zinc/11/06/00/563110600.db2.gz NKDCOFBHGMELTM-YZLQMOBTSA-N 0 0 484.559 6.534 10 0 JKAERN O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC[C@H](c4ccccc4)C3)ccc2c1 ZINC000036351852 563127098 /nfs/dbraw/zinc/12/70/98/563127098.db2.gz BYTPBLLHHBOSEQ-QHCPKHFHSA-N 0 0 489.541 6.819 10 0 JKAERN CCCCC[C@H](O)c1ccc(N2C(=O)CC[C@@H]2COCc2ccc(C(=O)OC(C)C)s2)cc1 ZINC000036486826 563130642 /nfs/dbraw/zinc/13/06/42/563130642.db2.gz MSIIJNOQQWRTFC-GGAORHGYSA-N 0 0 473.635 5.639 10 0 investigational JKAERN COc1cc2nccc(Oc3ccc4nc(NC(=O)Cc5ccccc5)sc4c3)c2cc1OC ZINC000040863493 563150576 /nfs/dbraw/zinc/15/05/76/563150576.db2.gz YZENPKZLUFXKQO-UHFFFAOYSA-N 0 0 471.538 5.835 10 0 JKAERN C=Cc1ccccc1-c1nc(N2N=C(c3ccccc3F)C[C@H]2N2CCc3ccccc3C2)c(C)o1 ZINC000040864268 563150804 /nfs/dbraw/zinc/15/08/04/563150804.db2.gz VZUUYOXJIGJPOA-NDEPHWFRSA-N 0 0 478.571 6.431 10 0 JKAERN COC(=O)c1[nH]cc(-c2c[nH]c3cc(Cl)c(Cl)cc32)c1-c1c[nH]c2ccc(Cl)cc21 ZINC000040952002 563159761 /nfs/dbraw/zinc/15/97/61/563159761.db2.gz HJXJUNZGSRTQEN-UHFFFAOYSA-N 0 0 458.732 7.058 10 0 JKAERN COc1ccc(NC(=O)c2cc(-c3ccc(F)cc3F)ccc2OC(=O)c2ccccc2)cc1 ZINC000043060593 563165732 /nfs/dbraw/zinc/16/57/32/563165732.db2.gz PUAOKYLZKGKOCC-UHFFFAOYSA-N 0 0 459.448 6.112 10 0 JKAERN Clc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc(Cl)cc2)cc1 ZINC000049124974 563202932 /nfs/dbraw/zinc/20/29/32/563202932.db2.gz BACISBGFCYUOST-UHFFFAOYSA-N 0 0 483.196 7.961 10 0 JKAERN Clc1ccc(CN(C[C@H]2CCCO2)[C@@H](c2cccs2)c2nnnn2C2CCCC2)cc1 ZINC000059402172 563209060 /nfs/dbraw/zinc/20/90/60/563209060.db2.gz GMKOTCDQUJTHJW-IRLDBZIGSA-N 0 0 458.031 5.274 10 0 JKAERN Cc1ccccc1CN(C(=O)c1cccs1)c1ccc(CC(=O)NCc2ccccn2)cc1 ZINC000034676005 569641287 /nfs/dbraw/zinc/64/12/87/569641287.db2.gz LGHMPFDVIASXCW-UHFFFAOYSA-N 0 0 455.583 5.157 10 0 JKAERN COc1ccccc1CN(C(=O)c1ccc(C)cc1)c1ccc(CC(=O)NCc2cccnc2)cc1 ZINC000034675971 569641295 /nfs/dbraw/zinc/64/12/95/569641295.db2.gz IPRJTYFTPIPCDX-UHFFFAOYSA-N 0 0 479.580 5.105 10 0 JKAERN O=C(Nc1ccc(N2CCCN(C(=O)c3ccc(Cl)cc3Cl)CC2)nc1)c1ccccc1F ZINC000034680784 569643126 /nfs/dbraw/zinc/64/31/26/569643126.db2.gz VZSIILMCRCUTGJ-UHFFFAOYSA-N 0 0 487.362 5.132 10 0 JKAERN COc1ccccc1C(=O)Nc1ccccc1N1CCCN(Cc2ccc(F)c(F)c2)C1=O ZINC000034735076 569653759 /nfs/dbraw/zinc/65/37/59/569653759.db2.gz RLXWEAAZEKVYSO-UHFFFAOYSA-N 0 0 451.473 5.058 10 0 JKAERN Cc1ccc(N2CCCN(Cc3cccc(C(F)(F)F)c3)C2=O)c(NC(=O)CC(C)(C)C)c1 ZINC000034736287 569654212 /nfs/dbraw/zinc/65/42/12/569654212.db2.gz PLLMDLRZIGLNEQ-UHFFFAOYSA-N 0 0 461.528 6.221 10 0 JKAERN O=C(c1cccc(F)c1)N(Cc1nn(-c2ccccc2)c2c1CN(Cc1ccc(F)cc1)CC2)C1CC1 ZINC000034762405 569657992 /nfs/dbraw/zinc/65/79/92/569657992.db2.gz KNZSJTLASXYDNI-UHFFFAOYSA-N 0 0 498.577 5.514 10 0 JKAERN CCCN(CC(=O)N1CCn2cccc2[C@H]1c1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000034781523 569659193 /nfs/dbraw/zinc/65/91/93/569659193.db2.gz WYBUVXKXYOUOOT-XMMPIXPASA-N 0 0 468.960 5.156 10 0 JKAERN Cc1cccc(CNC(=O)N2CCN(C3=Nc4ccc(C)cc4Oc4ccccc43)C[C@H]2C)c1 ZINC000034813974 569662557 /nfs/dbraw/zinc/66/25/57/569662557.db2.gz NQNGFBLRUQRNBQ-OAQYLSRUSA-N 0 0 454.574 5.403 10 0 JKAERN Cc1cc(C)cc(OCc2nc(C(=O)N[C@@H]3CCCC[C@H]3NC(=O)/C=C/c3ccccc3)cs2)c1 ZINC000034905569 569670535 /nfs/dbraw/zinc/67/05/35/569670535.db2.gz QVSBOCZRYJXMIK-ZRBKFCMDSA-N 0 0 489.641 5.210 10 0 JKAERN Cc1ccc(OCc2nc(C(=O)NC3CCC(NC(=O)Nc4cccc(Cl)c4)CC3)cs2)cc1 ZINC000034906153 569670731 /nfs/dbraw/zinc/67/07/31/569670731.db2.gz KYIWXQAOWDOIQI-UHFFFAOYSA-N 0 0 499.036 5.547 10 0 JKAERN CC(C)(C)C(=O)O[C@@H]1C[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@]2(C)C1=O ZINC000065734594 569676442 /nfs/dbraw/zinc/67/64/42/569676442.db2.gz XWTNGNAPRAWOOU-UKGKTARGSA-N 0 0 460.614 6.259 10 0 in-vitro JKAERN CC(C)(C)C(=O)O[C@@H]1C[C@H]2[C@@H]3CCc4cc(OCc5ccccc5)ccc4[C@H]3CC[C@]2(C)[C@H]1O ZINC000065735034 569676477 /nfs/dbraw/zinc/67/64/77/569676477.db2.gz ZDHUVEBDDUKBEE-KQGBTYNFSA-N 0 0 462.630 6.050 10 0 in-vitro JKAERN O=C1[C@@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(OCc3ccccc3)cc2)N1c1ccc(F)cc1 ZINC000065734745 569676479 /nfs/dbraw/zinc/67/64/79/569676479.db2.gz KEYVFYMGVLFXQK-OIFRRMEBSA-N 0 0 499.557 6.762 10 0 in-vitro JKAERN Cc1cccc([C@](C)(O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1C ZINC000065743033 569676641 /nfs/dbraw/zinc/67/66/41/569676641.db2.gz IRVSISQLIAZXEF-HKBQPEDESA-N 0 0 458.605 6.596 10 0 in-vitro JKAERN CC(C)Oc1c2cccc1Cc1cccc(c1O)Cc1cccc(c1O)Cc1cccc(c1O)C2 ZINC000035301293 569679846 /nfs/dbraw/zinc/67/98/46/569679846.db2.gz AJQWFXZMTRDDIB-UHFFFAOYSA-N 0 0 466.577 6.267 10 0 JKAERN CSc1nc(N)cc(Oc2ccc(-c3nc(Nc4cccc(C(F)(F)F)c4)n[nH]3)cc2)n1 ZINC000068199950 569691152 /nfs/dbraw/zinc/69/11/52/569691152.db2.gz CMYHZFCJPORPHY-UHFFFAOYSA-N 0 0 459.457 5.121 10 0 in-vitro JKAERN C[S@@](=O)C[C@@H]1C[C@@H]2c3cccc4c3c(cn4C(=O)OC(C)(C)C)C[C@H]2N(C(=O)OC(C)(C)C)C1 ZINC000035636598 569705734 /nfs/dbraw/zinc/70/57/34/569705734.db2.gz QJRJYAGSFPPCEI-VCSNRBGJSA-N 0 0 488.650 5.068 10 0 in-vitro JKAERN COc1ccc2c(c1)nc(SCc1ncc(C)c(OC)c1C)n2Cc1ncc(C)c(OC)c1C ZINC000077302290 569705738 /nfs/dbraw/zinc/70/57/38/569705738.db2.gz JXYBCOHKOMSIIU-UHFFFAOYSA-N 0 0 478.618 5.426 10 0 in-vitro JKAERN O=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@H](c2nc(-c3ccc(Br)cc3)no2)C1 ZINC000035726336 569708774 /nfs/dbraw/zinc/70/87/74/569708774.db2.gz ZHQBDJIJZOROFS-HNNXBMFYSA-N 0 0 480.284 5.538 10 0 JKAERN O=C(COc1ccc(Cl)cc1)N(Cc1cccn1Cc1ccccc1Cl)Cc1ccccc1 ZINC000035729843 569709189 /nfs/dbraw/zinc/70/91/89/569709189.db2.gz WAIDCTJNVDSFHL-UHFFFAOYSA-N 0 0 479.407 6.451 10 0 JKAERN CCOc1ccccc1NC(=O)N(CC(=O)N(Cc1sccc1C)Cc1ccccc1)C1CC1 ZINC000035775550 569710964 /nfs/dbraw/zinc/71/09/64/569710964.db2.gz IUGJZQSVMSHIPO-UHFFFAOYSA-N 0 0 477.630 5.681 10 0 JKAERN Cc1ccc(Cn2c(C(=O)N3CCN(C(=O)[C@H]4C[C@H]4c4ccccc4)[C@H](C)C3)cc3ccoc32)cc1 ZINC000035843960 569714756 /nfs/dbraw/zinc/71/47/56/569714756.db2.gz WJHODQMOGTXENY-NYMACZPPSA-N 0 0 481.596 5.068 10 0 JKAERN C[C@@H]1CN(C(=O)c2cc3ccsc3n2Cc2cccc(F)c2)CCN1C(=O)c1ccccc1F ZINC000035844256 569715026 /nfs/dbraw/zinc/71/50/26/569715026.db2.gz OULTXQHLQXXUQO-QGZVFWFLSA-N 0 0 479.552 5.016 10 0 JKAERN C/C=C(\C)C(=O)O[C@@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)C[C@H](C)[C@@H]1C)OCO3 ZINC000085832788 569715639 /nfs/dbraw/zinc/71/56/39/569715639.db2.gz PZUDCPSZWPLXKT-KAKKMECRSA-N 0 0 498.572 5.496 10 0 biogenic JKAERN Cc1sc2nc(CCc3ccccc3)nc(N3CCN(C(=O)c4ccc(F)cc4)CC3)c2c1C ZINC000035866728 569717519 /nfs/dbraw/zinc/71/75/19/569717519.db2.gz VQCJYOVQZPERJR-UHFFFAOYSA-N 0 0 474.605 5.195 10 0 JKAERN CC(=O)OC1=CC[C@@]2(C)C(=CC[C@@H]3[C@H]2CC[C@H]2[C@@H]([C@H](C)CCCC(C)C)CC[C@@]23C)C1(C)C ZINC000087493067 569717818 /nfs/dbraw/zinc/71/78/18/569717818.db2.gz DPNWLADVDGGIIN-SPLRDMDESA-N 0 0 454.739 8.721 10 0 JKAERN CO[C@@H]1O[C@](C)([C@H]2CC[C@@]3(C)[C@H]2CC[C@H]2[C@H]3CC[C@H]3C(C)(C)C(=O)CC[C@@]32C)CCC1(C)C ZINC000087493073 569717839 /nfs/dbraw/zinc/71/78/39/569717839.db2.gz PLWGCEBSSTUWAO-XFODXASBSA-N 0 0 458.727 7.418 10 0 JKAERN CO[C@@H]1O[C@](C)([C@H]2CC[C@@]3(C)[C@@H]2CC[C@H]2[C@H]3CC[C@H]3C(C)(C)C(=O)CC[C@@]32C)CCC1(C)C ZINC000087493074 569717901 /nfs/dbraw/zinc/71/79/01/569717901.db2.gz PLWGCEBSSTUWAO-QDHCZBOOSA-N 0 0 458.727 7.418 10 0 JKAERN C[C@@H]1Oc2ccc(NC(=O)c3ccccc3)cc2CN(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000035873295 569719698 /nfs/dbraw/zinc/71/96/98/569719698.db2.gz VAGYNHGFEJHNLK-INIZCTEOSA-N 0 0 454.448 5.267 10 0 JKAERN CCOc1ccc(-c2csc(NC(=O)CCCc3nc(-c4ccc(Cl)cc4)no3)n2)cc1 ZINC000095481900 569724914 /nfs/dbraw/zinc/72/49/14/569724914.db2.gz ALRULNSJRIDLHQ-UHFFFAOYSA-N 0 0 468.966 5.874 10 0 JKAERN Cc1ccc(C(=O)c2sc(Nc3ccc(Cl)cc3)c(C(=O)Nc3ccc(Cl)cc3)c2N)cc1 ZINC000095950914 569731491 /nfs/dbraw/zinc/73/14/91/569731491.db2.gz AQDWFQYEINHDOJ-HSZRJFAPSA-N 0 0 496.419 6.582 10 0 JKAERN C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C ZINC000096023790 569732001 /nfs/dbraw/zinc/73/20/01/569732001.db2.gz GDWGKJJMMBZZDX-ITPHIMIFSA-N 0 0 456.711 6.295 10 0 biogenic JKAERN C[C@]12CC[C@@H]([C@H]3COC(C)(C)[C@@H](O)[C@H](O)C3)[C@]1(C)CC[C@H]1C2=CC[C@H]2C(C)(C)C(=O)CC[C@]12C ZINC000096023767 569732031 /nfs/dbraw/zinc/73/20/31/569732031.db2.gz YIBXWXOYFGZLRU-VRUJEOEASA-N 0 0 472.710 5.698 10 0 biogenic JKAERN CCCCC[C@@H](/C=C/[C@H]1[C@H](O[C@@H]2CCCCO2)C[C@@H]2Cc3c(O)cccc3C[C@H]12)O[C@@H]1CCCCO1 ZINC000100037681 569751762 /nfs/dbraw/zinc/75/17/62/569751762.db2.gz ZNXVBPHDKQJBTO-HDYOQWDZSA-N 0 0 498.704 6.703 10 0 JKAERN CCCCC[C@@H](/C=C/[C@H]1[C@H](O[C@@H]2CCCCO2)C[C@@H]2Cc3c(O)cccc3C[C@H]12)O[C@H]1CCCCO1 ZINC000100037688 569751846 /nfs/dbraw/zinc/75/18/46/569751846.db2.gz ZNXVBPHDKQJBTO-QZYUZHTESA-N 0 0 498.704 6.703 10 0 JKAERN Cc1cccc(C)c1N1C(=O)[C@H]2CC=C[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C1=O ZINC000100240915 569756092 /nfs/dbraw/zinc/75/60/92/569756092.db2.gz ALVAUFGGYVBFMP-FHWLQOOXSA-N 0 0 467.409 6.190 10 0 JKAERN Cn1c2ccccc2s/c1=N\C(/N=c1\sc2ccccc2n1C)c1ccc(Br)cc1 ZINC000101021850 569779688 /nfs/dbraw/zinc/77/96/88/569779688.db2.gz RKWGSUVYHGREGY-ZPCCLUSSSA-N 0 0 495.471 5.756 10 0 JKAERN O=C(NCc1ccco1)c1cc2scc(Br)c2n1Cc1ccc(C(F)(F)F)cc1 ZINC000037542225 569793795 /nfs/dbraw/zinc/79/37/95/569793795.db2.gz SLIIUQIFGITHJI-UHFFFAOYSA-N 0 0 483.309 6.055 10 0 JKAERN COc1ccccc1Cn1c(C(=O)N2CCc3ccccc3C2)cc2scc(Br)c21 ZINC000037543677 569794079 /nfs/dbraw/zinc/79/40/79/569794079.db2.gz NSKJFDKLSYLYAD-UHFFFAOYSA-N 0 0 481.415 5.721 10 0 JKAERN CC(C)C[C@@H]1CC(=O)N([C@]2(C(=O)NCCc3ccccc3)CC[C@@H]3Cc4ccccc4C[C@@H]3C2)C1 ZINC000101377100 569795194 /nfs/dbraw/zinc/79/51/94/569795194.db2.gz FBKIOMFTBNWZDO-GUYMFIDCSA-N 0 0 472.673 5.194 10 0 JKAERN CCOc1ccc(-c2ccc(CNC(=O)Nc3ccc(C(F)(F)F)cc3)c3cnccc23)cc1 ZINC000040382901 569824271 /nfs/dbraw/zinc/82/42/71/569824271.db2.gz ZPFOGKACQPKTQR-UHFFFAOYSA-N 0 0 465.475 6.641 10 0 JKAERN Cc1cc2nc(Cc3ccccc3Cl)n(Cc3ccc(C(=O)NCc4cccnc4)cc3)c2cc1C ZINC000040387445 569824467 /nfs/dbraw/zinc/82/44/67/569824467.db2.gz AXCGDVJUAPDZSE-UHFFFAOYSA-N 0 0 495.026 6.271 10 0 JKAERN O=C(OCc1ccccc1)N1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(Cl)(c1ccccc1)c1ccccc1)C2 ZINC000103535503 569836012 /nfs/dbraw/zinc/83/60/12/569836012.db2.gz YUPRDOLGTAIHFD-GPOLMCQNSA-N 0 0 489.999 6.044 10 0 in-vitro JKAERN CC(C)c1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@@H]5C4=O)cc3s2)cc1 ZINC000103614210 569836626 /nfs/dbraw/zinc/83/66/26/569836626.db2.gz BDUIJAZLUYGCQN-BGYRXZFFSA-N 0 0 493.654 5.830 10 0 JKAERN COc1ccc(C)cc1-n1c(-c2ccc(Br)cc2)cs/c1=N/C[C@@H]1CCCO1 ZINC000103606482 569836644 /nfs/dbraw/zinc/83/66/44/569836644.db2.gz UVAKGKFUDVOOLH-IPVOUAOMSA-N 0 0 459.409 5.365 10 0 JKAERN CC(C)c1ccc(NC(=O)CSc2nc3ccc(N4C(=O)[C@@H]5CCCC[C@H]5C4=O)cc3s2)cc1 ZINC000103614213 569836649 /nfs/dbraw/zinc/83/66/49/569836649.db2.gz BDUIJAZLUYGCQN-WOJBJXKFSA-N 0 0 493.654 5.830 10 0 JKAERN O=C1c2ccccc2C(=O)C2=C3C=CC4=CC5=C(C(=O)c6ccccc6C5=O)C5=CC=C(C=C12)[C@H]3[C@H]45 ZINC000048523762 569846186 /nfs/dbraw/zinc/84/61/86/569846186.db2.gz HWVKHBJZNWDLMU-CLJLJLNGSA-N 0 0 464.476 5.287 10 0 JKAERN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000048534235 569846239 /nfs/dbraw/zinc/84/62/39/569846239.db2.gz LPPJNZREUUECHW-HSZRJFAPSA-N 0 0 474.384 6.421 10 0 JKAERN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccccc2C(F)(F)F)o1 ZINC000048534026 569846240 /nfs/dbraw/zinc/84/62/40/569846240.db2.gz QXIDPSCMCQPHMV-UHFFFAOYSA-N 0 0 483.530 6.939 10 0 JKAERN COc1cc(/C=C/C(=O)Nc2ccc(C)cc2)c(Br)c(OC)c1Br ZINC000048534078 569846246 /nfs/dbraw/zinc/84/62/46/569846246.db2.gz APCIBFWCBMYABN-RMKNXTFCSA-N 0 0 455.146 5.189 10 0 JKAERN CCC[C@H]1Oc2c(Br)cc(Br)cc2[C@@H]2CC(c3ccc(OC)cc3)=NN21 ZINC000048533799 569846259 /nfs/dbraw/zinc/84/62/59/569846259.db2.gz UIMPROOFKGZHMQ-RBUKOAKNSA-N 0 0 480.200 5.890 10 0 JKAERN Cc1c(Br)cccc1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000048534110 569846264 /nfs/dbraw/zinc/84/62/64/569846264.db2.gz VCQMXHQITLNAEP-JXMROGBWSA-N 0 0 451.147 6.976 10 0 JKAERN Cc1cc(C)c(NC(=O)/C=C/c2ccc(OCc3ccc(Br)cc3)cc2)c(C)c1 ZINC000048544771 569846312 /nfs/dbraw/zinc/84/63/12/569846312.db2.gz YNJDOLFRMZWWNN-MDWZMJQESA-N 0 0 450.376 6.605 10 0 JKAERN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000048534260 569846316 /nfs/dbraw/zinc/84/63/16/569846316.db2.gz AAVNPOUESMNHKW-HSZRJFAPSA-N 0 0 474.384 6.421 10 0 JKAERN COc1cccc(/C=C/C(=O)Nc2ccc(C)c(Cl)c2)c1OCc1ccc(Br)cc1 ZINC000048545179 569846323 /nfs/dbraw/zinc/84/63/23/569846323.db2.gz JTJIPNCQQAHHES-UKTHLTGXSA-N 0 0 486.793 6.650 10 0 JKAERN CCc1ccc(NC(=O)/C=C/c2cccc(OC)c2OCc2ccc(Br)cc2)cc1 ZINC000048545193 569846329 /nfs/dbraw/zinc/84/63/29/569846329.db2.gz WSRFWASMBAOWNR-LFIBNONCSA-N 0 0 466.375 6.251 10 0 JKAERN CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2cnc(-c3ccc(Cl)cc3)cc12 ZINC000048544895 569846343 /nfs/dbraw/zinc/84/63/43/569846343.db2.gz JQBJIIGZLVUPNV-UHFFFAOYSA-N 0 0 483.749 5.825 10 0 JKAERN Cc1cccc([N+](=O)[O-])c1-c1ccc(C2C3=C(CC(C)(C)CC3=O)NC3=C2C(=O)CC(C)(C)C3)o1 ZINC000048545728 569846397 /nfs/dbraw/zinc/84/63/97/569846397.db2.gz UKUGOLKVQCZVQU-UHFFFAOYSA-N 0 0 474.557 6.136 10 0 JKAERN O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Br)cc(Cc2ccccc2)c1O ZINC000048546742 569846410 /nfs/dbraw/zinc/84/64/10/569846410.db2.gz OFFJSEWHRVNNLX-UHFFFAOYSA-N 0 0 451.147 6.305 10 0 JKAERN CCCC(=O)Nc1ccc([C@@H]2OC(=O)N(Cc3ccc(C)cc3)[C@H]2C(=O)N[C@H](C)c2ccccc2)cc1 ZINC000104994817 569848667 /nfs/dbraw/zinc/84/86/67/569848667.db2.gz DBJPDGDBNPXOGG-FQNJNTOFSA-N 0 0 499.611 5.673 10 0 JKAERN C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@@]35CC[C@H](O)C[C@]45Br)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 ZINC000118912652 569862875 /nfs/dbraw/zinc/86/28/75/569862875.db2.gz QCEBRVMVTXSMOA-DPSFEFNXSA-N 0 0 489.450 5.122 10 0 JKAERN CC(=O)O[C@@H](C)[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118914498 569862954 /nfs/dbraw/zinc/86/29/54/569862954.db2.gz NNYJGPIGVZVGNC-LSBVMIJHSA-N 0 0 462.627 5.214 10 0 JKAERN CCC(=O)S[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921092 569863599 /nfs/dbraw/zinc/86/35/99/569863599.db2.gz BVGDXTQOLWBUFC-UOQJMCGXSA-N 0 0 458.796 9.066 10 0 JKAERN COc1ccccc1N1CC(=O)N(c2ccc(Br)cc2)[C@H](/C(C)=C\c2ccccc2)C1=O ZINC000208306063 569875261 /nfs/dbraw/zinc/87/52/61/569875261.db2.gz XRDJBLDQVJFENL-YOBSFCNSSA-N 0 0 491.385 5.310 10 0 JKAERN COc1ccc(OC)c(N2CC(=O)N(c3ccc(C)c(C)c3)[C@@H](/C(C)=C\c3ccccc3)C2=O)c1 ZINC000208307148 569875267 /nfs/dbraw/zinc/87/52/67/569875267.db2.gz CDJGFDFEKPEGFX-OTECNADQSA-N 0 0 470.569 5.173 10 0 JKAERN COc1ccccc1N1CC(=O)N(c2ccc(Br)cc2)[C@@H](/C(C)=C\c2ccccc2)C1=O ZINC000208306104 569875286 /nfs/dbraw/zinc/87/52/86/569875286.db2.gz XRDJBLDQVJFENL-JZEUCFOZSA-N 0 0 491.385 5.310 10 0 JKAERN COc1ccc(OC)c(N2CC(=O)N(c3ccc(Cl)cc3)[C@@H](/C(C)=C\c3ccccc3)C2=O)c1 ZINC000208305698 569875289 /nfs/dbraw/zinc/87/52/89/569875289.db2.gz LIPVXMXPEORITH-GOACCAMTSA-N 0 0 476.960 5.209 10 0 JKAERN COc1ccc(OC)c(N2CC(=O)N(c3ccc(Cl)cc3)[C@H](/C(C)=C\c3ccccc3)C2=O)c1 ZINC000208305662 569875307 /nfs/dbraw/zinc/87/53/07/569875307.db2.gz LIPVXMXPEORITH-MJFUUYGPSA-N 0 0 476.960 5.209 10 0 JKAERN C[C@@]1(c2ccncc2)Oc2c(Cl)cc(Cl)cc2[C@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000248037840 570073295 /nfs/dbraw/zinc/07/32/95/570073295.db2.gz RQSNDFHZTMBCIX-RSXGOPAZSA-N 0 0 460.364 6.958 10 0 JKAERN CCC[C@H]1Oc2c(Br)cc(Br)cc2[C@H]2CC(c3ccc(OC)cc3)=NN21 ZINC000248199399 570076122 /nfs/dbraw/zinc/07/61/22/570076122.db2.gz UIMPROOFKGZHMQ-RTBURBONSA-N 0 0 480.200 5.890 10 0 JKAERN C[C@H](CC[C@H](O)[C@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C ZINC000252489797 570081854 /nfs/dbraw/zinc/08/18/54/570081854.db2.gz KASALCUNLBTNAA-KITQEJPSSA-N 0 0 472.710 5.601 10 0 biogenic JKAERN CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@H]5O[C@@]6(CC[C@@H](C)CN6C(C)=O)[C@H](C)[C@H]5[C@@]4(C)CC[C@H]32)C1 ZINC000253527800 570102702 /nfs/dbraw/zinc/10/27/02/570102702.db2.gz CUIHFVBXGFUGAP-DUGBXBTHSA-N 0 0 497.720 6.117 10 0 JKAERN CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@@H]5[C@@]4(C)C[C@](C)(O)[C@@H]32)C1 ZINC000253592107 570104062 /nfs/dbraw/zinc/10/40/62/570104062.db2.gz WUOLVVJKTVPZAA-FVNFIOOGSA-N 0 0 488.709 5.726 10 0 JKAERN CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](CCCC(C)C)C(C)=O)[C@@]1(C)CC3 ZINC000253609382 570104524 /nfs/dbraw/zinc/10/45/24/570104524.db2.gz PJCKDDFJNJNDBQ-HODIKSEMSA-N 0 0 498.792 8.699 10 0 JKAERN CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@H]4C[C@@H](OCc5ccccc5)[C@H](C(C)=O)[C@]4(C)CC[C@@H]32)C1 ZINC000253612204 570104685 /nfs/dbraw/zinc/10/46/85/570104685.db2.gz BRULHHMYAGHIAI-FNVRZSNVSA-N 0 0 464.646 6.281 10 0 JKAERN CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@@H]4C[C@@H](OCc5ccccc5)[C@@H](C(C)=O)[C@]4(C)CC[C@@H]32)C1 ZINC000253612207 570104747 /nfs/dbraw/zinc/10/47/47/570104747.db2.gz BRULHHMYAGHIAI-ZXVNYVLWSA-N 0 0 464.646 6.281 10 0 JKAERN C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45O[C@@H](O)[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C ZINC000255257807 570106342 /nfs/dbraw/zinc/10/63/42/570106342.db2.gz PAZKUEDDPDHJSO-NUPIHWCRSA-N 0 0 472.710 5.613 10 0 biogenic JKAERN CC(C)(O)[C@@H]1CC[C@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]23C)CC[C@@H](O)C5(C)C)CO1 ZINC000263616930 570173176 /nfs/dbraw/zinc/17/31/76/570173176.db2.gz LFVUQOXYVCRDLE-UQGRXLMDSA-N 0 0 458.727 6.353 10 0 JKAERN C[C@H](CC[C@H](O)[C@@H](C)CO)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C ZINC000263618069 570173420 /nfs/dbraw/zinc/17/34/20/570173420.db2.gz RCWQNGGFUWUZIQ-QWDUXILXSA-N 0 0 460.743 6.192 10 0 JKAERN COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000390822567 570185399 /nfs/dbraw/zinc/18/53/99/570185399.db2.gz CVPGTSZIDQGGGX-FRZNTTNVSA-N 0 0 488.709 6.325 10 0 JKAERN C[C@@]12C[C@@H](OC1=O)[C@]1(C)CC[C@]3(C)C(=CC[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]34C)[C@@H]1C2 ZINC000257434589 571859707 /nfs/dbraw/zinc/85/97/07/571859707.db2.gz HHQJBWYXBWOFJY-FNSFTNLCSA-N 0 0 454.695 6.684 10 0 endogenous,in-man JKAERN CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000040897880 290689681 /nfs/dbraw/zinc/68/96/81/290689681.db2.gz RQBNSDSKUAGBOI-VVGBCXFDSA-N 0 0 460.743 6.741 10 0 biogenic JKAERN C/C=C(/C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@@H](C)[C@@H](C)C2 ZINC000198014381 291551949 /nfs/dbraw/zinc/55/19/49/291551949.db2.gz DSAHZJYWMDAZSA-KNUIFBHBSA-N 0 0 484.589 5.639 10 0 biogenic JKAERN CC(C)(C)c1cc(SCSc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O ZINC000001894065 194153381 /nfs/dbraw/zinc/15/33/81/194153381.db2.gz GAABJUNZYPATIQ-UHFFFAOYSA-N 0 0 488.803 9.130 10 0 investigational JKAERN CCc1ccc(N2C(=S)N[C@H]3c4ccccc4O[C@]2(C)[C@@H]3C(=O)Nc2ccc(C)cc2C)cc1 ZINC000002963222 194183170 /nfs/dbraw/zinc/18/31/70/194183170.db2.gz OYNYZNBBLVYGBH-PNIUZAESSA-N 0 0 471.626 5.665 10 0 JKAERN O=c1c2ccccc2nc(SCc2csc3ccc(Cl)cc23)n1CCc1ccccc1 ZINC000002970128 194187863 /nfs/dbraw/zinc/18/78/63/194187863.db2.gz UJXYJOJPIPKTEY-UHFFFAOYSA-N 0 0 463.027 6.800 10 0 JKAERN Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCc4c[nH]c5ccccc45)cc3N2)cc1 ZINC000003011859 194205264 /nfs/dbraw/zinc/20/52/64/194205264.db2.gz DLTHSPDIRJUFEY-IRLDBZIGSA-N 0 0 467.495 5.306 10 0 JKAERN Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)Nc3nc4c(cc(F)c(F)c4F)s3)cc12 ZINC000003203400 194238780 /nfs/dbraw/zinc/23/87/80/194238780.db2.gz CDAFRYZKWKWMIE-UHFFFAOYSA-N 0 0 478.908 6.328 10 0 JKAERN Cc1cccc(-n2c3nnc(SCc4ccc(Cl)c(Cl)c4)n3c3ccccc3c2=O)c1 ZINC000003339021 194289320 /nfs/dbraw/zinc/28/93/20/194289320.db2.gz JZXRLZLRDJADKQ-UHFFFAOYSA-N 0 0 467.381 5.941 10 0 JKAERN COc1ccc(-c2cc(C(F)(F)F)n3nc(C(=O)Nc4cccc(Cl)c4C)cc3n2)cc1 ZINC000003629315 194343598 /nfs/dbraw/zinc/34/35/98/194343598.db2.gz UUVOFWWOOFCNKV-UHFFFAOYSA-N 0 0 460.843 5.638 10 0 JKAERN CC(C)(C)[C@@H]1CC[C@@H]2OCCOCCO[C@H]3CC[C@H](C(C)(C)C)C[C@H]3OCCOCCO[C@@H]2C1 ZINC000004134385 194380781 /nfs/dbraw/zinc/38/07/81/194380781.db2.gz SHJRQDXUSZYABF-XCQFYCGYSA-N 0 0 484.718 5.266 10 0 JKAERN CCC(=O)Nc1ccc(C)cc1-c1nc2ccccc2n([C@H](C)C(=O)Nc2ccccc2CC)c1=O ZINC000008587492 194457197 /nfs/dbraw/zinc/45/71/97/194457197.db2.gz JAJBMCBFWZVYNU-LJQANCHMSA-N 0 0 482.584 5.483 10 0 JKAERN CNc1nc(N(c2ccccc2)c2ccccc2)nc(-n2c3ccccc3nc2C(F)(F)F)n1 ZINC000009968567 195041185 /nfs/dbraw/zinc/04/11/85/195041185.db2.gz FATPCSDQFWISKA-UHFFFAOYSA-N 0 0 461.451 5.741 10 0 JKAERN CC[C@@H](C)N(C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1cccc(C)c1C)[C@@H](C)CC ZINC000012609671 195053851 /nfs/dbraw/zinc/05/38/51/195053851.db2.gz XAQKZECNPFAGGF-KDURUIRLSA-N 0 0 491.661 5.168 10 0 JKAERN CCOc1ccc(C(=O)[C@H](C)Sc2nnc3n2c2ccccc2c(=O)n3-c2ccccc2C)cc1 ZINC000012596173 195043435 /nfs/dbraw/zinc/04/34/35/195043435.db2.gz WQVOZNBGLGSUSF-SFHVURJKSA-N 0 0 484.581 5.104 10 0 JKAERN CCc1ccc(N2C(=S)N[C@H]3c4cc(C)ccc4O[C@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1 ZINC000020641979 195193725 /nfs/dbraw/zinc/19/37/25/195193725.db2.gz HOUFUFINJSNSOC-NLJOTIRTSA-N 0 0 492.044 6.010 10 0 JKAERN Cc1ccc2nc(NC(=O)CC3(CC4=NS(=O)(=O)c5ccccc5N4)CCCC3)sc2c1 ZINC000020618417 195189993 /nfs/dbraw/zinc/18/99/93/195189993.db2.gz RMQMJCJBJBYURJ-UHFFFAOYSA-N 0 0 468.604 5.097 10 0 JKAERN C=Cc1ccc(Cn2c3c(-c4cccc(Cl)c4)sc(=S)n3c3ccccc3c2=O)cc1 ZINC000020617828 195190022 /nfs/dbraw/zinc/19/00/22/195190022.db2.gz QCZUGOMUSSZGCK-UHFFFAOYSA-N 0 0 461.011 7.057 10 0 JKAERN COc1ccccc1Nc1ncc(C(=O)N2CCN(c3ccccc3F)CC2)c2ccccc21 ZINC000020848339 195230356 /nfs/dbraw/zinc/23/03/56/195230356.db2.gz ZEEYAUDBTSYULB-UHFFFAOYSA-N 0 0 456.521 5.089 10 0 JKAERN COc1cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000020873873 195235388 /nfs/dbraw/zinc/23/53/88/195235388.db2.gz JIRBNKHPWIABHY-UHFFFAOYSA-N 0 0 470.363 5.333 10 0 JKAERN [NH3+][C@H](CC(=O)[O-])[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1Cl ZINC000021301663 195293278 /nfs/dbraw/zinc/29/32/78/195293278.db2.gz UXMOVIIOTRVXOG-ISKFKSNPSA-N 0 0 470.352 5.235 10 0 JKAERN [NH3+][C@H](CC(=O)[O-])[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc2ccccc21 ZINC000021301816 195293341 /nfs/dbraw/zinc/29/33/41/195293341.db2.gz PTGDPMFUHMBYGC-IXCJQBJRSA-N 0 0 451.522 5.081 10 0 JKAERN [NH3+][C@@H](CC(=O)[O-])[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1Cl ZINC000021302264 195293810 /nfs/dbraw/zinc/29/38/10/195293810.db2.gz UXMOVIIOTRVXOG-LADGPHEKSA-N 0 0 470.352 5.235 10 0 JKAERN Cc1ccc(CN2C(=O)CSc3c(c4ccccc4n3C)[C@H]2C(=O)NCc2ccc(F)cc2)cc1 ZINC000021912734 195330928 /nfs/dbraw/zinc/33/09/28/195330928.db2.gz ALXPDJRJLKJXJQ-SANMLTNESA-N 0 0 487.600 5.118 10 0 JKAERN Cc1nc(C(C)C)nc(N2CCN(C(=O)c3cccs3)CC2)c1Cc1ccc(Cl)cc1Cl ZINC000096288413 130032242 /nfs/dbraw/zinc/03/22/42/130032242.db2.gz OGNCZAXYGYIRJH-UHFFFAOYSA-N 0 0 489.472 5.830 10 0 JKAERN CCOc1cccc(-c2ccc3nc(-c4cccc(OC)c4)c(CCC(=O)NCCCOC)n3c2)c1 ZINC000096291328 130043288 /nfs/dbraw/zinc/04/32/88/130043288.db2.gz GRYVXOARENPQKB-UHFFFAOYSA-N 0 0 487.600 5.161 10 0 JKAERN O=C(C[C@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc(Cl)nc1)Nc1ccccc1 ZINC000096292156 130044520 /nfs/dbraw/zinc/04/45/20/130044520.db2.gz STNVQOSPQAXJLP-VWLOTQADSA-N 0 0 483.974 7.038 10 0 JKAERN O=C1c2nn(-c3ccccc3)c(-c3cccs3)c2[C@@H](c2cccc(O)c2)N1c1nccs1 ZINC000096336163 130073191 /nfs/dbraw/zinc/07/31/91/130073191.db2.gz JJUCLHXFYRTLEU-OAQYLSRUSA-N 0 0 456.552 5.513 10 0 JKAERN CC(C)CC(=O)N1CCc2ccc(O[C@H](C)C(=O)Nc3ccccc3)cc2[C@@H]1c1cccc(F)c1 ZINC000037602065 517408046 /nfs/dbraw/zinc/40/80/46/517408046.db2.gz OTBVUHSXZHPVBU-NGOKVRLYSA-N 0 0 474.576 5.752 10 0 JKAERN CC(C)(C)OC(=O)N1CCC(COc2nc3ccccc3n2Cc2c(F)cccc2Cl)CC1 ZINC000095084081 518800989 /nfs/dbraw/zinc/80/09/89/518800989.db2.gz KZCFYBUQGVSVGE-UHFFFAOYSA-N 0 0 473.976 5.903 10 0 JKAERN CC(C)(C)OC(=O)N1CCCC[C@@H]1COc1nc2ccccc2n1Cc1ccc(Cl)cc1 ZINC000095086636 518803017 /nfs/dbraw/zinc/80/30/17/518803017.db2.gz AMMSWYBPNMGONW-HXUWFJFHSA-N 0 0 455.986 5.906 10 0 JKAERN CC(C)(C)OC(=O)N1CCCC[C@@H]1COc1nc2ccccc2n1Cc1c(Cl)cccc1Cl ZINC000095086620 518804151 /nfs/dbraw/zinc/80/41/51/518804151.db2.gz IZKMVHNIXSGXLI-QGZVFWFLSA-N 0 0 490.431 6.560 10 0 JKAERN CC(C)(C)OC(=O)N1CCC[C@@H]1COc1nc2ccccc2n1Cc1c(Cl)cccc1Cl ZINC000095085889 518807332 /nfs/dbraw/zinc/80/73/32/518807332.db2.gz JZWRLOLTNPXHPW-MRXNPFEDSA-N 0 0 476.404 6.170 10 0 JKAERN CC(C)(C)OC(=O)N1CCC[C@H](CNc2nc3ccccc3n2Cc2ccc(Br)cc2)C1 ZINC000095085302 518807403 /nfs/dbraw/zinc/80/74/03/518807403.db2.gz DFZRNIDXDIAYPA-LJQANCHMSA-N 0 0 499.453 5.906 10 0 JKAERN CC(C)(C)OC(=O)N1CC[C@@H](COc2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)C1 ZINC000095084103 518812450 /nfs/dbraw/zinc/81/24/50/518812450.db2.gz GXGIOTTUFLEMQW-MRXNPFEDSA-N 0 0 476.404 6.027 10 0 JKAERN CC(C)(C)OC(=O)N1CC[C@@H](Nc2nc3ccccc3n2Cc2cc(Cl)ccc2Cl)C1 ZINC000095083269 518813071 /nfs/dbraw/zinc/81/30/71/518813071.db2.gz ZZWMRKZSGPOYHS-QGZVFWFLSA-N 0 0 461.393 5.813 10 0 JKAERN CC(C)(C)OC(=O)NCC1CCN(c2nc3ccccc3n2Cc2ccc(Cl)cc2)CC1 ZINC000095087883 518826449 /nfs/dbraw/zinc/82/64/49/518826449.db2.gz VDJHDRJSGWXRJJ-UHFFFAOYSA-N 0 0 455.002 5.479 10 0 JKAERN CC(C)(C)[C@@H]1CC[C@H]2OCCOCCO[C@H]3CC[C@H](C(C)(C)C)C[C@H]3OCCOCCO[C@H]2C1 ZINC000027439599 518943874 /nfs/dbraw/zinc/94/38/74/518943874.db2.gz SHJRQDXUSZYABF-WSBSSDNKSA-N 0 0 484.718 5.266 10 0 JKAERN CC(C)(C)c1ccc(-n2c3ccc(Br)cc3c3cc(Br)ccc32)cc1 ZINC000090549956 519011765 /nfs/dbraw/zinc/01/17/65/519011765.db2.gz JIWBCHGVZITSFJ-UHFFFAOYSA-N 0 0 457.209 7.606 10 0 JKAERN CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/Cc1cc(O)cc2c1OC(=O)C2=C(C)C ZINC000014686808 519402274 /nfs/dbraw/zinc/40/22/74/519402274.db2.gz LPJLAXYRFCLYIG-HBKYZHKXSA-N 0 0 462.674 8.793 10 0 biogenic,in-vitro JKAERN CC(C)C(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1)Cc1ccco1 ZINC000036115662 519452475 /nfs/dbraw/zinc/45/24/75/519452475.db2.gz SOAZDPSSVWTGPD-JOCHJYFZSA-N 0 0 487.021 5.184 10 0 JKAERN CC(C)N(Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1)C[C@H](O)c1ccccc1 ZINC000036205446 519663290 /nfs/dbraw/zinc/66/32/90/519663290.db2.gz NZYOBEXDTORAGV-FQEVSTJZSA-N 0 0 453.995 5.249 10 0 JKAERN CC(=O)Oc1c(-c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2)c(C(C)C)nn1-c1ccc(C)cc1 ZINC000036145276 519758487 /nfs/dbraw/zinc/75/84/87/519758487.db2.gz ZJOIIQUDANXJBN-UHFFFAOYSA-N 0 0 497.551 5.877 10 0 JKAERN CCCCC(=O)N(CCCC)CC(=O)N(Cc1cccn1Cc1ccccc1Cl)CC(C)C ZINC000033366111 519906290 /nfs/dbraw/zinc/90/62/90/519906290.db2.gz ZWCSRYKBPAROCG-UHFFFAOYSA-N 0 0 474.089 5.993 10 0 JKAERN CCCOc1ccc(OC(=O)c2sc3ncn(Cc4ccccc4Cl)c(=O)c3c2C)cc1 ZINC000002919979 520402450 /nfs/dbraw/zinc/40/24/50/520402450.db2.gz GNJFVAQZBSYQSZ-UHFFFAOYSA-N 0 0 468.962 5.476 10 0 JKAERN CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCCCC3)c2)C(=O)C[C@H]1c1ccc(Cl)cc1 ZINC000016602424 520477337 /nfs/dbraw/zinc/47/73/37/520477337.db2.gz UHLLLJCUBKBYNC-DEOSSOPVSA-N 0 0 495.019 5.319 10 0 JKAERN CCCCNC(=O)N(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)[C@H](C)CC ZINC000016464144 520632291 /nfs/dbraw/zinc/63/22/91/520632291.db2.gz TXZXWYMNFDCKRF-XMMPIXPASA-N 0 0 480.697 5.808 10 0 JKAERN CCCCNC(=O)Cn1c2c(-c3ccc(Cl)cc3Cl)sc(=S)n2c2ccccc2c1=O ZINC000021658241 520633503 /nfs/dbraw/zinc/63/35/03/520633503.db2.gz VQCUDPQUNHJSTP-UHFFFAOYSA-N 0 0 492.453 5.935 10 0 JKAERN CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl ZINC000012524147 520649911 /nfs/dbraw/zinc/64/99/11/520649911.db2.gz VSZJFUXOKDXDOF-QKCSRTOESA-N 0 0 489.683 5.377 10 0 JKAERN CCOc1ccc(/C=C/C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1OC ZINC000091351727 520847850 /nfs/dbraw/zinc/84/78/50/520847850.db2.gz MFQNAOVDKPDBIZ-FMIVXFBMSA-N 0 0 481.556 5.650 10 0 JKAERN CCOc1ccc(CCNC(=S)N(Cc2cccnc2)C[C@@H]2CC=CCC2)cc1OCC ZINC000020177392 520954754 /nfs/dbraw/zinc/95/47/54/520954754.db2.gz WXEWOUQSZMNUQL-JOCHJYFZSA-N 0 0 453.652 5.155 10 0 JKAERN CC1CCN(C(=O)Cn2c3c(-c4ccccc4F)sc(=S)n3c3ccccc3c2=O)CC1 ZINC000033255217 520982437 /nfs/dbraw/zinc/98/24/37/520982437.db2.gz GIVXGPHIDNITHQ-UHFFFAOYSA-N 0 0 467.591 5.110 10 0 JKAERN CCC(=O)Nc1cccc([C@@H]2OC(=O)N(Cc3ccc(C)cc3)[C@@H]2C(=O)Nc2ccc(F)cc2)c1 ZINC000036219143 521226404 /nfs/dbraw/zinc/22/64/04/521226404.db2.gz NTTITLGEBNZWDO-DQEYMECFSA-N 0 0 475.520 5.183 10 0 JKAERN CCC(=O)Oc1ccc2c(c1)CC[C@H]1[C@@H]3C[C@@H](OC(=O)CC)[C@H](OC(=O)CC)[C@@]3(C)CC[C@H]21 ZINC000030690586 521235742 /nfs/dbraw/zinc/23/57/42/521235742.db2.gz ONMZMZJEZHMWQL-REUUDLSRSA-N 0 0 456.579 5.112 10 0 in-man JKAERN CCCCc1nc2onc(-c3ccc4ccccc4c3)c2c(N2CCN(C(=O)C3CCCCC3)CC2)n1 ZINC000034810295 521313899 /nfs/dbraw/zinc/31/38/99/521313899.db2.gz GFBQZTUAPMSUKO-UHFFFAOYSA-N 0 0 497.643 6.010 10 0 JKAERN CCCN(CCC)C(=O)Cn1c2c(-c3ccc(F)cc3)sc(=S)n2c2ccccc2c1=O ZINC000020378478 521637946 /nfs/dbraw/zinc/63/79/46/521637946.db2.gz CZTANZOZWCSLAT-UHFFFAOYSA-N 0 0 469.607 5.500 10 0 JKAERN CCOC1=N[C@@H](C[C@H](Cc2ccc(OC)c(OCCCOC)c2)C(C)C)C(OCC)=N[C@@H]1C(C)C ZINC000044460334 521638170 /nfs/dbraw/zinc/63/81/70/521638170.db2.gz LOIFVBLCZZTFEX-JCYRPKCISA-N 0 0 490.685 5.592 10 0 JKAERN CCCn1c2nnc(SCc3ccccc3C)n2c2cc(C(=O)NC3CCCCC3)ccc2c1=O ZINC000033256642 521642291 /nfs/dbraw/zinc/64/22/91/521642291.db2.gz ZNTNXPUHDCWXMR-UHFFFAOYSA-N 0 0 489.645 5.117 10 0 JKAERN COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccc(SC)cc3)cnc2n1CC(C)C ZINC000014741458 521772926 /nfs/dbraw/zinc/77/29/26/521772926.db2.gz IWBBGKVEROIFSG-UHFFFAOYSA-N 0 0 492.601 5.658 10 0 JKAERN COc1cc(-c2csc3ccccc32)cc2c1OCCN(C(=O)c1cccc(N3CCNC3=O)c1)C2 ZINC000014967794 521900317 /nfs/dbraw/zinc/90/03/17/521900317.db2.gz JERFERPTAIRHTD-UHFFFAOYSA-N 0 0 499.592 5.141 10 0 JKAERN CNC(=O)c1ccccc1Sc1ccc2c(/C=C/c3ccccn3)nn([C@@H]3CCCCO3)c2c1 ZINC000069593882 521920170 /nfs/dbraw/zinc/92/01/70/521920170.db2.gz ICISLZFPVJBDJL-UMEWRJQLSA-N 0 0 470.598 5.812 10 0 JKAERN COC(=O)c1ccc(NC(=O)N2CCOc3ccc(COCc4ccccc4Cl)cc3C2)cc1 ZINC000033297109 522104343 /nfs/dbraw/zinc/10/43/43/522104343.db2.gz QPRMWDZDZFUCTM-UHFFFAOYSA-N 0 0 480.948 5.270 10 0 JKAERN COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4ccc(-c5ccccc5)cc4)sc(=S)n3c2c1 ZINC000033251405 522179005 /nfs/dbraw/zinc/17/90/05/522179005.db2.gz MLFYVGXIGQMLNG-UHFFFAOYSA-N 0 0 487.562 5.690 10 0 JKAERN CN(C)c1nc2cc(Cl)ccc2cc1CN(Cc1ccc2c(c1)OCO2)C(=O)C1CCC1 ZINC000014959420 522335042 /nfs/dbraw/zinc/33/50/42/522335042.db2.gz JXCFZYKHDWHBFG-UHFFFAOYSA-N 0 0 451.954 5.012 10 0 JKAERN CCc1nn(-c2ccccc2)c(Oc2ccc(F)cc2F)c1CCC(=O)N1CCSCC1 ZINC000037546797 522638391 /nfs/dbraw/zinc/63/83/91/522638391.db2.gz KPDBJOIHPLHPCZ-UHFFFAOYSA-N 0 0 457.546 5.013 10 0 JKAERN COc1cc2nccc(Oc3ccc4c(NC(=O)c5cc(Cl)ccn5)nn(C)c4c3)c2cc1OC ZINC000040392862 523069713 /nfs/dbraw/zinc/06/97/13/523069713.db2.gz PGVQGRXAKLFXDO-UHFFFAOYSA-N 0 0 489.919 5.232 10 0 JKAERN CN(Cc1ccc(-c2ccccc2Cl)o1)Cc1nnc(SCCOc2ccccc2)n1C ZINC000014981840 523197240 /nfs/dbraw/zinc/19/72/40/523197240.db2.gz HBLFOKQYXKEFOG-UHFFFAOYSA-N 0 0 469.010 5.532 10 0 JKAERN COc1ccc(-c2nc(NCC(C)C)nc3nn(-c4ccc(Cl)c(Cl)c4)c(N)c32)cc1OC ZINC000044854561 523220530 /nfs/dbraw/zinc/22/05/30/523220530.db2.gz XAEBIGJIMINSJY-UHFFFAOYSA-N 0 0 487.391 5.457 10 0 JKAERN COc1ccc(-c2nc3cc(C)ccc3cc2CN(C(=O)CCn2nc(C)cc2C)C2CC2)cc1OC ZINC000014983464 523228667 /nfs/dbraw/zinc/22/86/67/523228667.db2.gz GCVVHLPIMXWQPC-UHFFFAOYSA-N 0 0 498.627 5.622 10 0 JKAERN CCn1cc(/C=C(\NC(=O)c2ccccc2)C(=O)NCCc2c[nH]c3cc(F)ccc23)c2ccccc21 ZINC000033433913 523301154 /nfs/dbraw/zinc/30/11/54/523301154.db2.gz WVHKNFCQNCPWLW-YUMHPJSZSA-N 0 0 494.570 5.411 10 0 JKAERN CN(Cc1ncc[nH]1)Cc1cccc(OC2CCN(C(=O)c3cccc(-c4cccc(F)c4)c3)CC2)c1 ZINC000012246190 523584324 /nfs/dbraw/zinc/58/43/24/523584324.db2.gz MDANDPUNNBZABU-UHFFFAOYSA-N 0 0 498.602 5.531 10 0 JKAERN COCCN(Cc1ccc(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)o1)Cc1cccc(OC)c1 ZINC000036156164 523747234 /nfs/dbraw/zinc/74/72/34/523747234.db2.gz UDYVJCKHCUEHGR-UHFFFAOYSA-N 0 0 493.550 5.499 10 0 JKAERN CC[C@H](C(=O)Nc1cccc(Cl)c1)N1c2ccc(Cl)cc2C(c2ccccc2)=NCC1=O ZINC000020212124 523802271 /nfs/dbraw/zinc/80/22/71/523802271.db2.gz JUOCWJDUKAJYPO-OAQYLSRUSA-N 0 0 466.368 5.595 10 0 JKAERN CN1c2ccc(NC(=O)[C@H]3CC(=O)N(c4cccc(Cl)c4)C3)cc2Sc2ccccc2C1=O ZINC000021717721 524032258 /nfs/dbraw/zinc/03/22/58/524032258.db2.gz RYWIJGYIMXVUMY-HNNXBMFYSA-N 0 0 477.973 5.073 10 0 JKAERN C[C@@H]1CCCCN1C(=O)Cn1c2c(-c3cccc(F)c3)sc(=S)n2c2ccccc2c1=O ZINC000021883646 524090413 /nfs/dbraw/zinc/09/04/13/524090413.db2.gz AJFJKYNISSPIRD-OAHLLOKOSA-N 0 0 467.591 5.252 10 0 JKAERN Cc1cc(C)cc(CN2CCCN(c3ccccc3NC(=O)c3cccc(C(F)(F)F)c3)C2=O)c1 ZINC000034735264 524384344 /nfs/dbraw/zinc/38/43/44/524384344.db2.gz RDUYWFYAXUKFDS-UHFFFAOYSA-N 0 0 481.518 6.407 10 0 JKAERN Cc1cccc(CSc2nnc3n2c2ccc(Cl)cc2c(=O)n3CCCOC(C)C)c1 ZINC000033256527 524463852 /nfs/dbraw/zinc/46/38/52/524463852.db2.gz MUYZTWKKUUGKPE-UHFFFAOYSA-N 0 0 456.999 5.113 10 0 JKAERN COc1ccc(OC)c(-c2cc3c(c(Cl)c2)O[C@H](CNC(=O)c2ccc(C(C)=O)s2)C3)c1 ZINC000014987299 524793673 /nfs/dbraw/zinc/79/36/73/524793673.db2.gz PZRLXYXAANJJPO-KRWDZBQOSA-N 0 0 471.962 5.022 10 0 JKAERN Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2cc3ccccc3o2)CC1 ZINC000014961344 525006580 /nfs/dbraw/zinc/00/65/80/525006580.db2.gz RLBBGKOTUWGYQO-UHFFFAOYSA-N 0 0 474.564 6.280 10 0 JKAERN Cc1ccc(NC(=O)CSc2nnc3n2c2cc(Cl)ccc2c(=O)n3CC(C)C)c(Cl)c1 ZINC000033255132 525086443 /nfs/dbraw/zinc/08/64/43/525086443.db2.gz YEIYREYQAQINJQ-UHFFFAOYSA-N 0 0 490.416 5.046 10 0 JKAERN Cc1ccc(NC(=O)[C@@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)c(Cl)c1 ZINC000020416178 525201546 /nfs/dbraw/zinc/20/15/46/525201546.db2.gz IRILFXQDRKLWDR-HXUWFJFHSA-N 0 0 487.991 5.116 10 0 JKAERN C[C@H](NC(=O)c1ccc2c(=O)[nH]c3c(-c4cccc(C(F)(F)F)c4)nnn3c2c1)c1ccc(F)cc1 ZINC000021867851 525222804 /nfs/dbraw/zinc/22/28/04/525222804.db2.gz JXBYRLVYAQAQJS-ZDUSSCGKSA-N 0 0 495.436 5.299 10 0 JKAERN C[C@@H](NC(=O)c1nnc(N2CCN(c3cccc(Cl)c3)CC2)c2ccccc21)c1ccccc1 ZINC000034838668 525383926 /nfs/dbraw/zinc/38/39/26/525383926.db2.gz BJTIHALGQIHTDT-LJQANCHMSA-N 0 0 471.992 5.101 10 0 JKAERN COc1ccc([C@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1OC1CCCC1 ZINC000021725894 525402636 /nfs/dbraw/zinc/40/26/36/525402636.db2.gz GKUCNCOOBLIOOC-QGZVFWFLSA-N 0 0 460.559 5.286 10 0 JKAERN Cc1[nH]c2c(cccc2C(=O)NCc2nc(-c3ccccc3NC(=O)Cc3ccccc3)oc2C)c1C ZINC000014878562 525417440 /nfs/dbraw/zinc/41/74/40/525417440.db2.gz LFPWARIJYOLSPP-UHFFFAOYSA-N 0 0 492.579 5.859 10 0 JKAERN Cc1cc([C@@H]2C[C@H](C(=O)NCc3ccccc3F)CN(C(=O)Nc3ccccc3)C2)ccc1F ZINC000034715859 525499879 /nfs/dbraw/zinc/49/98/79/525499879.db2.gz KYULNQXUHWGJHK-YADHBBJMSA-N 0 0 463.528 5.227 10 0 JKAERN Cc1c(C(=O)Nc2ccc(C)cc2)cc(-c2ccccc2)n1CCSCc1c(F)cccc1Cl ZINC000012369513 525654632 /nfs/dbraw/zinc/65/46/32/525654632.db2.gz RPKSILKDXLRTPR-UHFFFAOYSA-N 0 0 493.047 7.750 10 0 JKAERN Cc1ccc(-c2cc3c(c(OC[C@H]4CCCCO4)c2)OCCN(C(=O)C2CCCCC2)C3)s1 ZINC000012457333 525740531 /nfs/dbraw/zinc/74/05/31/525740531.db2.gz GODKXDSZYBQCLR-HSZRJFAPSA-N 0 0 469.647 5.973 10 0 JKAERN COc1cccc(C(=O)N(Cc2ccc(C)cc2)c2cccc(CC(=O)NCc3cccnc3)c2)c1 ZINC000034686561 525792076 /nfs/dbraw/zinc/79/20/76/525792076.db2.gz FMVIJUHRHKXRLG-UHFFFAOYSA-N 0 0 479.580 5.105 10 0 JKAERN COc1cccc(C(=O)N(Cc2cc3cccc(C)c3nc2-c2cccc(Cl)c2)C2CC2)c1OC ZINC000014958684 525792908 /nfs/dbraw/zinc/79/29/08/525792908.db2.gz OTGVCHOUFNQVML-UHFFFAOYSA-N 0 0 486.999 6.686 10 0 JKAERN Cc1ccsc1C(=O)NCCCOc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1 ZINC000014979653 525823084 /nfs/dbraw/zinc/82/30/84/525823084.db2.gz XOKKXSIUOPJIRZ-UHFFFAOYSA-N 0 0 484.065 5.231 10 0 JKAERN COc1cccc(CN(Cc2ccc(C(O)(c3cccs3)c3cccs3)o2)C[C@@H]2CCCO2)c1 ZINC000036203392 525924322 /nfs/dbraw/zinc/92/43/22/525924322.db2.gz CDAPNNLSLRGNDU-QFIPXVFZSA-N 0 0 495.666 5.877 10 0 JKAERN C[C@@H](c1ccccc1)N(Cc1cc(Cl)ccc1OCc1nc(CO)cs1)C(=O)C1CCCC1 ZINC000036094496 526087873 /nfs/dbraw/zinc/08/78/73/526087873.db2.gz LVECNRPRKXURCP-SFHVURJKSA-N 0 0 485.049 6.148 10 0 JKAERN Cc1cnc(SCc2ccccn2)nc1[C@H]1CCCN(C(=O)c2ccc(-c3ccco3)cc2)C1 ZINC000012247428 526102971 /nfs/dbraw/zinc/10/29/71/526102971.db2.gz WXDBBZSSTAXSKX-QFIPXVFZSA-N 0 0 470.598 5.752 10 0 JKAERN COc1cccc(NC(=O)[C@@H](C)C2CCN(C(=O)c3ccc4oc(-c5ccccc5)nc4c3)CC2)c1 ZINC000065005544 526195562 /nfs/dbraw/zinc/19/55/62/526195562.db2.gz QHGDZWCBSUGWOQ-IBGZPJMESA-N 0 0 483.568 5.630 10 0 JKAERN Cc1ccc2c(c1)c(=O)[nH]c1c(C(=O)Nc3ccc(Br)cc3F)sc(=S)n12 ZINC000033251550 526216918 /nfs/dbraw/zinc/21/69/18/526216918.db2.gz MZDLLGIEVUVNCX-UHFFFAOYSA-N 0 0 464.341 5.446 10 0 JKAERN C[C@H]1CCCCN1C(=O)Cn1c2c(-c3cccc(F)c3)sc(=S)n2c2ccccc2c1=O ZINC000021883647 526243784 /nfs/dbraw/zinc/24/37/84/526243784.db2.gz AJFJKYNISSPIRD-HNNXBMFYSA-N 0 0 467.591 5.252 10 0 JKAERN Oc1ccc(/C=C/c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1 ZINC000004098643 526339888 /nfs/dbraw/zinc/33/98/88/526339888.db2.gz FQWLMRXWKZGLFI-YVYUXZJTSA-N 0 0 454.478 5.651 10 0 biogenic,in-vitro JKAERN O=C(O/C(=C/c1nccn1C(=O)c1cccc(Cl)c1)c1cccc(Cl)c1)c1cccc(Cl)c1 ZINC000008648581 526413021 /nfs/dbraw/zinc/41/30/21/526413021.db2.gz SLKHGLUACMYSDD-PXLXIMEGSA-N 0 0 497.765 6.887 10 0 JKAERN O=C(Oc1ccc(OC(=O)c2ccc(Br)o2)c(Cl)c1)c1ccc(Br)o1 ZINC000027469203 526441865 /nfs/dbraw/zinc/44/18/65/526441865.db2.gz OEWWPVRUUWDWCE-UHFFFAOYSA-N 0 0 490.487 5.489 10 0 JKAERN O=C(CC[C@H]1C(=O)N(c2ccc(F)cc2)[C@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1 ZINC000071609431 526564923 /nfs/dbraw/zinc/56/49/23/526564923.db2.gz BVYNXBNCXPJQCW-DGPALRBDSA-N 0 0 497.541 6.911 10 0 JKAERN Cc1nc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@H]2CCCO2)cs1 ZINC000014880290 526637143 /nfs/dbraw/zinc/63/71/43/526637143.db2.gz JQTULLVRFOOGPX-JOCHJYFZSA-N 0 0 454.567 5.034 10 0 JKAERN O=C(c1ccc(-c2cccc(F)c2)cc1)N(Cc1ccc(OC[C@H]2CCOC2)cc1)Cc1cccnc1 ZINC000014974146 526651494 /nfs/dbraw/zinc/65/14/94/526651494.db2.gz QWINQHCYIVPVHU-VWLOTQADSA-N 0 0 496.582 6.146 10 0 JKAERN O=C(c1ccc(-c2cccc(F)c2)cc1)N(Cc1ccc(OC[C@@H]2CCOC2)cc1)Cc1cccnc1 ZINC000014974143 526652001 /nfs/dbraw/zinc/65/20/01/526652001.db2.gz QWINQHCYIVPVHU-RUZDIDTESA-N 0 0 496.582 6.146 10 0 JKAERN O=C(c1ccc2cc[nH]c2c1)N1CCC[C@H](c2nc(-c3ccncc3)ncc2-c2ccccc2)C1 ZINC000012218932 526731590 /nfs/dbraw/zinc/73/15/90/526731590.db2.gz AYSBHVZJNZOIHL-DEOSSOPVSA-N 0 0 459.553 5.707 10 0 JKAERN O=C(c1cncs1)N1CCOc2c(cc(-c3csc4ccccc34)cc2O[C@H]2CCOC2)C1 ZINC000012218767 526887216 /nfs/dbraw/zinc/88/72/16/526887216.db2.gz YBGKPYCZZJWUTD-SFHVURJKSA-N 0 0 478.595 5.227 10 0 JKAERN O=C(c1cncs1)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1 ZINC000014881070 526887790 /nfs/dbraw/zinc/88/77/90/526887790.db2.gz KUDKYTVQAKUSHP-AREMUKBSSA-N 0 0 456.567 5.043 10 0 JKAERN O=C1C2[C@H](c3ccccc3)N3CN([C@H]2c2ccccc2)[C@@H](c2ccccc2)C1[C@@H]3c1ccccc1 ZINC000019331215 526958945 /nfs/dbraw/zinc/95/89/45/526958945.db2.gz RCVDZIWSDINDPY-MQHPLABZSA-N 0 0 456.589 6.355 10 0 JKAERN O=C1N(C(c2ccccc2)c2ccccc2)c2ncccc2C1(Br)Br ZINC000089221896 527036485 /nfs/dbraw/zinc/03/64/85/527036485.db2.gz BSAVYASMWCVJNY-UHFFFAOYSA-N 0 0 458.153 5.160 10 0 JKAERN Cn1c(CCC(=O)N2CCC[C@@]2(C)C(=O)Nc2ccccc2-c2ccccc2)nc2ccccc21 ZINC000083312947 527047397 /nfs/dbraw/zinc/04/73/97/527047397.db2.gz HKYULCRQBJFKKZ-LJAQVGFWSA-N 0 0 466.585 5.193 10 0 JKAERN O=C(Nc1cc(-c2ccc(Cl)cc2)nn1-c1nc(-c2ccccc2)cs1)c1ccccc1 ZINC000033868297 527098083 /nfs/dbraw/zinc/09/80/83/527098083.db2.gz LTJMLVVPMGKBHC-UHFFFAOYSA-N 0 0 456.958 6.569 10 0 JKAERN O=C(Nc1cc(Cl)ccc1Cl)c1cnn2c1N[C@@H](c1cccs1)C[C@@H]2C(F)(F)F ZINC000027527846 527110398 /nfs/dbraw/zinc/11/03/98/527110398.db2.gz QFYDSSGHQHUHGD-UKRRQHHQSA-N 0 0 461.296 6.164 10 0 JKAERN O=C(Nc1cc(Cl)ccc1Cl)c1cnn2c1N[C@@H](c1cccs1)C[C@H]2C(F)(F)F ZINC000027527845 527111061 /nfs/dbraw/zinc/11/10/61/527111061.db2.gz QFYDSSGHQHUHGD-HIFRSBDPSA-N 0 0 461.296 6.164 10 0 JKAERN Cc1nc2cc(NC(=O)[C@@H]3C[C@H](Sc4ccccn4)CN3Cc3cccc(F)c3)ccc2s1 ZINC000014990593 527128519 /nfs/dbraw/zinc/12/85/19/527128519.db2.gz VCWZFORZYPJBEX-UNMCSNQZSA-N 0 0 478.618 5.513 10 0 JKAERN O=C(Nc1ccc(-c2csc(NC(=O)C3CCN(c4nccs4)CC3)n2)cc1)c1ccccc1 ZINC000008772404 527139948 /nfs/dbraw/zinc/13/99/48/527139948.db2.gz OLANNCREHDAFNP-UHFFFAOYSA-N 0 0 489.626 5.374 10 0 JKAERN O=C(Cn1c2c(-c3ccccc3F)sc(=S)n2c2ccccc2c1=O)OCc1ccccc1 ZINC000020378482 527357242 /nfs/dbraw/zinc/35/72/42/527357242.db2.gz RDLBBBMSLYBYGF-UHFFFAOYSA-N 0 0 476.554 5.595 10 0 JKAERN O=c1c2ccccc2n2c(=S)sc(-c3ccccc3Cl)c2n1Cc1cc(F)cc(F)c1 ZINC000021658197 527463669 /nfs/dbraw/zinc/46/36/69/527463669.db2.gz OVMDBVZEYKYUNV-UHFFFAOYSA-N 0 0 470.953 6.692 10 0 JKAERN O=c1c2ccccc2n2c(=S)sc(-c3ccc(Cl)cc3)c2n1Cc1cc(F)cc(F)c1 ZINC000021658239 527463855 /nfs/dbraw/zinc/46/38/55/527463855.db2.gz XFEMECHRONYFTE-UHFFFAOYSA-N 0 0 470.953 6.692 10 0 JKAERN O=C(NCC1(c2ccccc2)CCCC1)[C@H]1CC12CCN(C(=O)c1cc3cc(F)ccc3[nH]1)CC2 ZINC000012509264 527584132 /nfs/dbraw/zinc/58/41/32/527584132.db2.gz YPYJKJSOYSRNJD-HSZRJFAPSA-N 0 0 473.592 5.178 10 0 JKAERN CCCC[C@H](CC)C(=O)OCCC(=O)CCC(=O)CCC(=O)CCOC(=O)[C@@H](CC)CCCC ZINC000096334464 534990375 /nfs/dbraw/zinc/99/03/75/534990375.db2.gz PIJGFLKELLIZCD-VXKWHMMOSA-N 0 0 482.658 5.554 10 0 JKAERN CC1(C)C[C@@H]2C3=CC[C@@H]4[C@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]4(C)[C@]3(C)CC[C@@]2(C)[C@@H](O)C1 ZINC000247952280 574420712 /nfs/dbraw/zinc/42/07/12/574420712.db2.gz YOQAQNKGFOLRGT-VJNNSVQKSA-N 0 0 458.727 6.112 10 0 endogenous,in-man JKAERN Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(C(=O)c1ccc(F)cc1)C(C)C ZINC000000696133 553760111 /nfs/dbraw/zinc/76/01/11/553760111.db2.gz HNYVHADUOSYCJF-UHFFFAOYSA-N 0 0 456.558 5.414 10 0 JKAERN COc1ccc(S(=O)(=O)[N-]c2nc(SC)nc(Cl)c2Cc2ccc(OC(C)C)cc2)cc1 ZINC000003147045 554427663 /nfs/dbraw/zinc/42/76/63/554427663.db2.gz HTCJDUCBXRLTNN-UHFFFAOYSA-N 0 0 494.038 5.039 10 0 JKAERN O=S(=O)(c1ccccc1)n1c2ccccc2nc1SCc1cccc(Br)c1 ZINC000006296892 554528510 /nfs/dbraw/zinc/52/85/10/554528510.db2.gz GNZVYWQGHGEJED-UHFFFAOYSA-N 0 0 459.390 5.328 10 0 JKAERN O=CN(Cc1ccco1)[C@@]1(C(=O)NC23CC4CC(CC(C4)C2)C3)CC[C@@H]2Cc3ccccc3C[C@H]2C1 ZINC000008748905 554651380 /nfs/dbraw/zinc/65/13/80/554651380.db2.gz GWZGSINBVRBAAK-NBWYMQHOSA-N 0 0 486.656 5.277 10 0 JKAERN CC(=O)Nc1cc(-c2csc(C)n2)ccc1OCC(=O)c1cc(C)n(Cc2cccs2)c1C ZINC000009051383 554872189 /nfs/dbraw/zinc/87/21/89/554872189.db2.gz DHTKXJZGRZBCHF-UHFFFAOYSA-N 0 0 479.627 5.867 10 0 JKAERN CC(C)(C)C1O[C@@H](C(O)(c2ccccc2)c2ccccc2)[C@@H](C(O)(c2ccccc2)c2ccccc2)O1 ZINC000013467941 555401765 /nfs/dbraw/zinc/40/17/65/555401765.db2.gz RUSSXYMAIZSPJO-BWMKXQIXSA-N 0 0 494.631 6.015 10 0 JKAERN COc1ccccc1N1C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc(Cl)cc3)N2C1=S ZINC000009973324 555574073 /nfs/dbraw/zinc/57/40/73/555574073.db2.gz XRTTZJKHAYBZDQ-ZJSXRUAMSA-N 0 0 473.985 5.478 10 0 JKAERN C[C@H]1CN(C(=O)c2c(NC(=O)c3ccccc3F)sc3c2CC[C@@H](C(C)(C)C)C3)C[C@H](C)O1 ZINC000009994972 555588766 /nfs/dbraw/zinc/58/87/66/555588766.db2.gz YUMBRZSXSXEEMK-YESZJQIVSA-N 0 0 472.626 5.540 10 0 JKAERN CCOc1ccc(CN(Cc2cccnc2)C(=S)Nc2ccc(Cl)cc2C(F)(F)F)cc1 ZINC000020176470 555682276 /nfs/dbraw/zinc/68/22/76/555682276.db2.gz IQBRKGHKWQDWFN-UHFFFAOYSA-N 0 0 479.955 6.552 10 0 JKAERN O=C(c1ccco1)N1CCC(Nc2nc(CSc3ccccc3)nc3sc4c(c32)CCC4)CC1 ZINC000014171917 555722992 /nfs/dbraw/zinc/72/29/92/555722992.db2.gz WXWNRQWUWNMLOR-UHFFFAOYSA-N 0 0 490.654 5.782 10 0 JKAERN C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O ZINC000020242461 555739068 /nfs/dbraw/zinc/73/90/68/555739068.db2.gz UIDFIXWVVHSOBD-JTYJAPAGSA-N 0 0 476.573 5.167 10 0 JKAERN COc1ccc(CN(Cc2ccccn2)C(=S)Nc2cc(C(F)(F)F)ccc2Cl)cc1 ZINC000020248599 555742743 /nfs/dbraw/zinc/74/27/43/555742743.db2.gz LJRWVLCSEJSTFX-UHFFFAOYSA-N 0 0 465.928 6.162 10 0 JKAERN COc1ccc(C2=NN(c3ccc(S(=O)(=O)C(F)F)cc3)[C@H](c3ccc(OC)cc3)C2)cc1 ZINC000020248282 555742748 /nfs/dbraw/zinc/74/27/48/555742748.db2.gz CMCRPHDTZNURHG-QHCPKHFHSA-N 0 0 472.513 5.056 10 0 JKAERN COc1ccc(CCn2c(-c3ccc(Cl)s3)cs/c2=N\c2cccc3ccccc32)cc1 ZINC000020248512 555742753 /nfs/dbraw/zinc/74/27/53/555742753.db2.gz KCQJVZFJRHSHJL-SGEDCAFJSA-N 0 0 477.054 7.568 10 0 JKAERN COc1ccc(CN(Cc2ccccn2)C(=S)Nc2ccc(Cl)cc2C(F)(F)F)cc1 ZINC000020248602 555742789 /nfs/dbraw/zinc/74/27/89/555742789.db2.gz QMZHQFSFNIEKMC-UHFFFAOYSA-N 0 0 465.928 6.162 10 0 JKAERN COc1ccc(C2=NN(c3nc(-c4ccc(C5CCCCC5)cc4)cs3)[C@@H](c3ccco3)C2)cc1 ZINC000020248247 555742854 /nfs/dbraw/zinc/74/28/54/555742854.db2.gz XJDWOICHZAQQKR-HHHXNRCGSA-N 0 0 483.637 7.815 10 0 JKAERN COc1ccc(NC(=S)N(Cc2ccccc2)Cc2ccc(Br)cc2)c(C)c1 ZINC000020352563 555780639 /nfs/dbraw/zinc/78/06/39/555780639.db2.gz XLQLDFDEFXMURK-UHFFFAOYSA-N 0 0 455.421 6.165 10 0 JKAERN COc1ccccc1[C@@H]1[C@H]2CCCC[C@@]2(O)CCN1C(=O)C1c2ccccc2Oc2ccccc21 ZINC000020352914 555780654 /nfs/dbraw/zinc/78/06/54/555780654.db2.gz AZCJHHSJTCPTHG-KXUYPQTPSA-N 0 0 469.581 5.828 10 0 JKAERN Cc1ccc(N(CCCCN2C(=O)c3ccccc3C2=O)C(=O)c2ccccc2Br)cc1 ZINC000020367477 555787460 /nfs/dbraw/zinc/78/74/60/555787460.db2.gz NXWMHPVVOUJULV-UHFFFAOYSA-N 0 0 491.385 5.481 10 0 JKAERN Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2C[C@@H](C)O[C@H](C)C2)CC[C@@H](C(C)(C)C)C3)c1 ZINC000020407997 555787779 /nfs/dbraw/zinc/78/77/79/555787779.db2.gz NYZMMEHGWOEGPQ-QWFCFKBJSA-N 0 0 468.663 5.709 10 0 JKAERN O=C(Nc1cccc(NC(=O)c2ccc(Cl)cc2Cl)c1)c1ccc(Br)cc1 ZINC000020438235 555791059 /nfs/dbraw/zinc/79/10/59/555791059.db2.gz UTMRXPMUSYKGQI-UHFFFAOYSA-N 0 0 464.146 6.261 10 0 JKAERN Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1C[C@@H](C)O[C@@H](C)C1)CC[C@@H](C(C)(C)C)C2 ZINC000020418417 555791185 /nfs/dbraw/zinc/79/11/85/555791185.db2.gz ITUODSANZHIIBD-CEXWTWQISA-N 0 0 468.663 5.709 10 0 JKAERN Clc1ccc(-c2nc(-c3ccccc3)c(-c3ccc4c(c3)sc3ccccc34)[nH]2)cc1Cl ZINC000020530215 555796937 /nfs/dbraw/zinc/79/69/37/555796937.db2.gz CXGZDVMIFSXDJQ-UHFFFAOYSA-N 0 0 471.412 9.085 10 0 JKAERN N=c1n(CCCOc2ccc(Cl)cc2)c2ccccc2n1CCCOc1ccccc1Cl ZINC000020534028 555805918 /nfs/dbraw/zinc/80/59/18/555805918.db2.gz MJVSXFCACVDNHD-UHFFFAOYSA-N 0 0 470.400 6.167 10 0 JKAERN CC[C@H]1CCCCN1C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccc(Cl)cc2)C3=O)CC1 ZINC000011785372 555817743 /nfs/dbraw/zinc/81/77/43/555817743.db2.gz QQTSJPMHCNYKPT-QFIPXVFZSA-N 0 0 494.035 5.144 10 0 JKAERN CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(C(=O)C2(C)CCCCC2)CC1 ZINC000011814015 555829257 /nfs/dbraw/zinc/82/92/57/555829257.db2.gz CLHHKSLMWJFURY-HSZRJFAPSA-N 0 0 470.654 5.780 10 0 JKAERN COc1ccc(CCC(=O)NCc2nc(-c3cccc(NC(=O)c4ccc(C)s4)c3)oc2C)cc1 ZINC000011840260 555833219 /nfs/dbraw/zinc/83/32/19/555833219.db2.gz DRRDTSMYPHNBBO-UHFFFAOYSA-N 0 0 489.597 5.530 10 0 JKAERN COc1cccc2c1[nH]c1c2c(OC)cnc1CCC(=O)c1nccc2c3ccccc3[nH]c21 ZINC000014655498 555837174 /nfs/dbraw/zinc/83/71/74/555837174.db2.gz MSRXRROCBIUJCG-UHFFFAOYSA-N 0 0 450.498 5.578 10 0 JKAERN CCCCOc1ccc(NC(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@@H](C)c2ccccc2)cc1 ZINC000020594781 555838653 /nfs/dbraw/zinc/83/86/53/555838653.db2.gz KTXSXTMYYZGPBP-QHCPKHFHSA-N 0 0 458.646 7.958 10 0 JKAERN COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5cc(F)ccc5F)CC4)ccc3o2)cc1 ZINC000014999020 555843288 /nfs/dbraw/zinc/84/32/88/555843288.db2.gz YTTUUXPCPGGXMU-UHFFFAOYSA-N 0 0 492.522 5.456 10 0 JKAERN O=C(OCc1ccccc1)[C@@H]1CCC(=O)N1C1(c2ccccc2)c2ccccc2-c2ccccc21 ZINC000022065533 555869022 /nfs/dbraw/zinc/86/90/22/555869022.db2.gz KCKHRODMFLFGEE-NDEPHWFRSA-N 0 0 459.545 5.693 10 0 in-vitro JKAERN COC(=O)C[C@@H](N[C@@H]1c2ccccc2C(=O)N1C1CCCCC1)c1ccc(OCc2ccccc2)cc1 ZINC000023156989 556025489 /nfs/dbraw/zinc/02/54/89/556025489.db2.gz YYNZEXDFOFYAKW-DGPALRBDSA-N 0 0 498.623 5.947 10 0 JKAERN COc1ccc(OC)c([C@@H]2[C@H]3CCCC[C@@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)c1 ZINC000016009959 556109067 /nfs/dbraw/zinc/10/90/67/556109067.db2.gz SSEZSPJVVSTERA-UKDVSSAZSA-N 0 0 493.431 5.317 10 0 JKAERN COc1ccc(-c2ccc(C(=O)N(Cc3ccccc3)Cc3ccccc3)s2)c(OC)c1OC ZINC000025153775 556194537 /nfs/dbraw/zinc/19/45/37/556194537.db2.gz BBNDGJMNPKRASO-UHFFFAOYSA-N 0 0 473.594 6.284 10 0 JKAERN COc1ccc(OC)c(-c2cccc(-c3ccc(NC(=O)c4oc5ccccc5c4C)cc3)n2)c1 ZINC000025159578 556198774 /nfs/dbraw/zinc/19/87/74/556198774.db2.gz UWMRXVXPKGEBJN-UHFFFAOYSA-N 0 0 464.521 6.740 10 0 JKAERN O=C(NCc1cccc(-c2nc(-c3ccc(F)cc3)c[nH]2)c1)c1cccnc1Sc1ccccc1 ZINC000025160184 556199067 /nfs/dbraw/zinc/19/90/67/556199067.db2.gz OKVNJGBMSKWCDJ-UHFFFAOYSA-N 0 0 480.568 6.359 10 0 JKAERN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1SC(F)F)[C@@H]3c1ccccc1OC ZINC000025159933 556199084 /nfs/dbraw/zinc/19/90/84/556199084.db2.gz YVELNTDGZLGKBM-RUZDIDTESA-N 0 0 494.563 6.288 10 0 JKAERN COc1ccc(C=C2C(=O)N=C(SCC(=O)c3ccc(OC)cc3)N2c2ccccc2)cc1 ZINC000025583773 556226396 /nfs/dbraw/zinc/22/63/96/556226396.db2.gz DLHRAKMAKIARMX-KQWNVCNZSA-N 0 0 458.539 5.064 10 0 JKAERN CC(C)(C)N(Cc1ccccc1)C(=O)CCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000026771400 556260757 /nfs/dbraw/zinc/26/07/57/556260757.db2.gz FHBQBZCRWPNWRX-HKWRFOASSA-N 0 0 473.063 5.759 10 0 JKAERN Cc1cccc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5cccc(C)c5)cc4)CCCC3)cc2)c1 ZINC000017729676 556265238 /nfs/dbraw/zinc/26/52/38/556265238.db2.gz QQLFHMBAADSBJI-UHFFFAOYSA-N 0 0 490.599 7.602 10 0 JKAERN C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C ZINC000028646912 556339106 /nfs/dbraw/zinc/33/91/06/556339106.db2.gz JCGYBQRUVSZLCH-FDIVVELCSA-N 0 0 458.727 6.543 10 0 biogenic JKAERN C[C@]12C[C@H](OC1=O)[C@]1(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]1C2 ZINC000085541858 560071402 /nfs/dbraw/zinc/07/14/02/560071402.db2.gz SNNNDALPPUPEKW-TYNJRVMBSA-N 0 0 452.679 6.893 10 0 biogenic,in-vitro JKAERN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CCC2=C4CC(C)(C)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000033986297 560087512 /nfs/dbraw/zinc/08/75/12/560087512.db2.gz HPCVECTWKNBXCO-LNFVHJCCSA-N 0 0 468.766 8.884 10 0 biogenic,in-vitro JKAERN Nc1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1 ZINC000000602832 562918614 /nfs/dbraw/zinc/91/86/14/562918614.db2.gz QOHFBKIKGAINLL-UHFFFAOYSA-N 0 0 481.474 5.058 10 0 in-vitro JKAERN COc1ccc2c(c1)c(CC(=O)SCc1cccnc1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000000608025 562918683 /nfs/dbraw/zinc/91/86/83/562918683.db2.gz GVHKSMYWAFEEBI-UHFFFAOYSA-N 0 0 464.974 5.698 10 0 in-man JKAERN Cc1nc(-c2ccccc2)c(-c2ccccc2)n1CCCCCCNC(=O)Oc1ccccc1F ZINC000001912275 562924164 /nfs/dbraw/zinc/92/41/64/562924164.db2.gz LHAHTHILLRCRBM-UHFFFAOYSA-N 0 0 471.576 7.014 10 0 in-vivo JKAERN CCOC(=O)c1c2c(sc1N1C(=O)Nc3cc(Cl)c(Cl)cc3N1O)CCCCC2 ZINC000002151022 562924779 /nfs/dbraw/zinc/92/47/79/562924779.db2.gz WAJJFWLCCUHQFQ-UHFFFAOYSA-N 0 0 456.351 5.663 10 0 aggregator JKAERN Brc1cc2c(cc1Br)Oc1cc(Br)c(Br)cc1O2 ZINC000002570853 562925663 /nfs/dbraw/zinc/92/56/63/562925663.db2.gz JZLQUWSWOJPCAK-UHFFFAOYSA-N 0 0 499.778 6.635 10 0 in-vitro JKAERN Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cc2)c1 ZINC000003941009 562930323 /nfs/dbraw/zinc/93/03/23/562930323.db2.gz CEOMZCJNXHJBMK-UHFFFAOYSA-N 0 0 455.366 7.021 10 0 JKAERN CCOc1cc2sc(N3CCC(C(=O)Nc4ccccc4Cl)CC3)nc2cc1Br ZINC000008609965 562947427 /nfs/dbraw/zinc/94/74/27/562947427.db2.gz ZXTUSZJGTNWXDO-UHFFFAOYSA-N 0 0 494.842 5.966 10 0 JKAERN FC(F)(F)c1cc(NC(=S)NC(c2ccccc2)c2ccccc2)cc(C(F)(F)F)c1 ZINC000008689884 562953711 /nfs/dbraw/zinc/95/37/11/562953711.db2.gz WXGALANWGKGYKX-UHFFFAOYSA-N 0 0 454.439 6.800 10 0 JKAERN Cc1ccc2nc(-c3ccc(NC(=O)[C@@H]4CCCN(S(=O)(=O)c5cccs5)C4)cc3)sc2c1 ZINC000010752352 562957239 /nfs/dbraw/zinc/95/72/39/562957239.db2.gz ZSRPHOWZPKMZJN-GOSISDBHSA-N 0 0 497.667 5.373 10 0 JKAERN COc1ccc(-c2nc3cc(C)ccc3cc2CN(C(=O)c2ccc(C)s2)C2CC2)cc1OC ZINC000011881548 562957896 /nfs/dbraw/zinc/95/78/96/562957896.db2.gz WJKFSPINKVDYGG-UHFFFAOYSA-N 0 0 472.610 6.402 10 0 JKAERN Cc1nc2cc(NC(=O)[C@@H]3C[C@@H](Sc4ccccn4)CN3Cc3ccccc3)ccc2s1 ZINC000012079920 562959210 /nfs/dbraw/zinc/95/92/10/562959210.db2.gz WYUQTAMMJUHFNC-IRLDBZIGSA-N 0 0 460.628 5.374 10 0 JKAERN COc1ccc(-c2oc3c4c(cc(OC)c3c(=O)c2CC=C(C)C)OC(C)(C)C=C4)c(OC)c1 ZINC000012726396 562960823 /nfs/dbraw/zinc/96/08/23/562960823.db2.gz WWPOXRJPUILOLW-UHFFFAOYSA-N 0 0 462.542 6.179 10 0 JKAERN O=C(Nc1cccc(NC(=O)Nc2cc(Cl)cc(Cl)c2)c1)Nc1cc(Cl)cc(Cl)c1 ZINC000013493777 562970338 /nfs/dbraw/zinc/97/03/38/562970338.db2.gz VUHXOKNJUOHCOQ-UHFFFAOYSA-N 0 0 484.170 7.588 10 0 JKAERN CCCCN(C(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12)c1ccccc1 ZINC000013607344 562978813 /nfs/dbraw/zinc/97/88/13/562978813.db2.gz FGJLXSQONBXXOQ-UHFFFAOYSA-N 0 0 452.385 6.684 10 0 JKAERN O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2Cl)c(-c2ccc(Cl)cc2)s1 ZINC000013611839 562979537 /nfs/dbraw/zinc/97/95/37/562979537.db2.gz OJCCUUBHNGTDNN-UHFFFAOYSA-N 0 0 466.821 6.568 10 0 JKAERN O=C(NN1CCCCC1)C1=NN(c2ccc(Cl)cc2Cl)[C@@H](c2ccc(Cl)cc2)C1 ZINC000013982768 563005251 /nfs/dbraw/zinc/00/52/51/563005251.db2.gz WMMMJGKFKKBRQR-HXUWFJFHSA-N 0 0 451.785 5.471 10 0 JKAERN CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)c(CC=C(C)C)c(O)cc3O2)cc(CC=C(C)C)c1O ZINC000014821548 563006372 /nfs/dbraw/zinc/00/63/72/563006372.db2.gz DEOQQHCFRLUMMX-SANMLTNESA-N 0 0 476.613 7.036 10 0 in-vivo JKAERN CCOC(=O)C(=CNc1ccccc1C(F)(F)F)Sc1ncc(C(F)(F)F)cc1Cl ZINC000017836721 563014319 /nfs/dbraw/zinc/01/43/19/563014319.db2.gz YCXUTBXRLVAPLC-NTEUORMPSA-N 0 0 470.822 6.381 10 0 JKAERN O=C(NCc1ccccc1)c1ccc(NC(=S)NC(=O)c2ccc(-c3ccccc3)cc2)cc1 ZINC000020117538 563015719 /nfs/dbraw/zinc/01/57/19/563015719.db2.gz ZENOLVYNRQUNLL-UHFFFAOYSA-N 0 0 465.578 5.410 10 0 JKAERN O=C(Cc1ccc(Br)cc1)Nc1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 ZINC000020497073 563016273 /nfs/dbraw/zinc/01/62/73/563016273.db2.gz MDZDTCSCWHFMIR-UHFFFAOYSA-N 0 0 455.739 6.016 10 0 JKAERN C[C@H](NC(=S)Nc1ccc(NC(=O)c2ccccc2F)cc1)c1ccc(Br)cc1 ZINC000028369248 563062242 /nfs/dbraw/zinc/06/22/42/563062242.db2.gz WWTKCTKITFWCDO-AWEZNQCLSA-N 0 0 472.383 5.888 10 0 JKAERN CCOc1ccc(C(=O)Nc2ccc(-c3nc4cc(OC)ccc4[nH]3)cc2)cc1Br ZINC000028566171 563069581 /nfs/dbraw/zinc/06/95/81/563069581.db2.gz PXJIQJQSIMBYHN-UHFFFAOYSA-N 0 0 466.335 5.652 10 0 JKAERN O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c([S@@](=O)C(F)(F)C(F)F)cc1Cl ZINC000031500259 563108253 /nfs/dbraw/zinc/10/82/53/563108253.db2.gz MNIKTEFCEWLGCQ-PMERELPUSA-N 0 0 493.212 5.199 10 0 JKAERN COc1cc2nccc(Oc3ccc4c(NC(=O)c5ccc(Cl)cc5)nn(C)c4c3)c2cc1OC ZINC000034560817 563113827 /nfs/dbraw/zinc/11/38/27/563113827.db2.gz WBDUDLHFPDBXDA-UHFFFAOYSA-N 0 0 488.931 5.837 10 0 JKAERN COc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(C)c4)c3n2)cc(OC)c1OC ZINC000049070938 563201302 /nfs/dbraw/zinc/20/13/02/563201302.db2.gz GIEHCMJOLMYDLH-UHFFFAOYSA-N 0 0 485.584 5.130 10 0 JKAERN O=C(CSc1nc2ccc(NC(=O)c3ccc(Cl)cc3)cc2s1)NCc1ccccc1 ZINC000059501530 563209084 /nfs/dbraw/zinc/20/90/84/563209084.db2.gz PGYMWICHFOUHIR-UHFFFAOYSA-N 0 0 468.003 5.611 10 0 JKAERN O=[N+]([O-])c1ccc(N=NC2=C(Cc3cccc4ccccc43)CCc3ccccc32)c([N+](=O)[O-])c1 ZINC000008642220 569592416 /nfs/dbraw/zinc/59/24/16/569592416.db2.gz NKTZDNMXXDMMGF-SGYNYXSOSA-N 0 0 464.481 6.502 10 0 JKAERN COc1ccccc1[C@@H](O)P(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000059530758 569606557 /nfs/dbraw/zinc/60/65/57/569606557.db2.gz CVSLFBUWMMJKHH-NVICSJICSA-N 0 0 494.653 7.834 10 0 JKAERN CC[C@H](C)[C@@H](NC(=O)Nc1cccc(F)c1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1 ZINC000033758184 569633816 /nfs/dbraw/zinc/63/38/16/569633816.db2.gz TVBRKBGFALEYOV-YVEFUNNKSA-N 0 0 461.950 5.173 10 0 JKAERN CC[C@@H](C)[C@@H](NC(=O)Nc1cccc(F)c1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1 ZINC000033758183 569633861 /nfs/dbraw/zinc/63/38/61/569633861.db2.gz TVBRKBGFALEYOV-SJKOYZFVSA-N 0 0 461.950 5.173 10 0 JKAERN C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C ZINC000033831366 569635871 /nfs/dbraw/zinc/63/58/71/569635871.db2.gz JVGJXXNUVVQEIG-MWNPDYKXSA-N 0 0 454.695 6.408 10 0 biogenic JKAERN C/C=C(/C)C(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)C[C@H](C)[C@@H]1C)OCO3 ZINC000033842480 569636124 /nfs/dbraw/zinc/63/61/24/569636124.db2.gz PZUDCPSZWPLXKT-XXDSNBTQSA-N 0 0 498.572 5.496 10 0 biogenic JKAERN CC(C)N(CC(=O)N(CCc1ccccc1)Cc1ccco1)C(=O)c1ccc2ccccc2c1 ZINC000034688402 569645596 /nfs/dbraw/zinc/64/55/96/569645596.db2.gz BTKJBRHCJZDPBV-UHFFFAOYSA-N 0 0 454.570 5.555 10 0 JKAERN COc1cccc(NC(=O)c2ccc(C)nc2C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)c1 ZINC000034724226 569652670 /nfs/dbraw/zinc/65/26/70/569652670.db2.gz FSKGJJQJDRBJAI-UHFFFAOYSA-N 0 0 497.517 5.690 10 0 JKAERN COc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)OCc2ccccc2)[C@H](C)C1 ZINC000034813518 569662372 /nfs/dbraw/zinc/66/23/72/569662372.db2.gz HGXYFLCWVZYTOP-LJQANCHMSA-N 0 0 457.530 5.222 10 0 JKAERN Cc1cccc(CNC(=O)N2CCN(C3=Nc4ccc(C)cc4Oc4ccccc43)C[C@@H]2C)c1 ZINC000034813973 569662573 /nfs/dbraw/zinc/66/25/73/569662573.db2.gz NQNGFBLRUQRNBQ-NRFANRHFSA-N 0 0 454.574 5.403 10 0 JKAERN Cc1cc(C)cc(OCc2nc(C(=O)N[C@H]3CCCC[C@H]3NC(=O)/C=C/c3ccccc3)cs2)c1 ZINC000034905570 569670490 /nfs/dbraw/zinc/67/04/90/569670490.db2.gz QVSBOCZRYJXMIK-ZBFVSKLGSA-N 0 0 489.641 5.210 10 0 JKAERN CN(C)c1ccc(-c2ccc3oc([C@@H]4CCCN4C(=O)c4ccc5c(c4)OCO5)nc3c2)cc1 ZINC000034908314 569671079 /nfs/dbraw/zinc/67/10/79/569671079.db2.gz JHYDHTIDJVQPQL-QFIPXVFZSA-N 0 0 455.514 5.267 10 0 JKAERN CC1=C(C(=O)OCC(C)C)[C@@H](c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)NC(=S)N1C ZINC000035352455 569681794 /nfs/dbraw/zinc/68/17/94/569681794.db2.gz XJDGBQMOYMGGCE-RTUAHOQCSA-N 0 0 495.689 5.176 10 0 JKAERN O=C(c1ccccc1)N(C(=O)c1ccccc1)c1ccccc1-c1ccc(Br)cc1 ZINC000069593641 569693423 /nfs/dbraw/zinc/69/34/23/569693423.db2.gz DLFOULJXZSBKIH-UHFFFAOYSA-N 0 0 456.339 6.603 10 0 JKAERN O=C(c1ccc(C(F)(F)F)cc1)N1CCC[C@@H](c2nc(-c3ccc(Br)cc3)no2)C1 ZINC000035726334 569708783 /nfs/dbraw/zinc/70/87/83/569708783.db2.gz ZHQBDJIJZOROFS-OAHLLOKOSA-N 0 0 480.284 5.538 10 0 JKAERN CCCN1C(=O)c2ccccc2[C@H]1Nc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1 ZINC000035730555 569709330 /nfs/dbraw/zinc/70/93/30/569709330.db2.gz JDJCGUVQJYSQFL-QHCPKHFHSA-N 0 0 467.491 5.612 10 0 JKAERN CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1OC)C(=O)c1ccc(C)cc1 ZINC000035760787 569709772 /nfs/dbraw/zinc/70/97/72/569709772.db2.gz SYRHOXMBCJCQHM-UHFFFAOYSA-N 0 0 497.639 5.609 10 0 JKAERN Cc1ccsc1CN(Cc1ccccc1)C(=O)CN(C(=O)Nc1cccc(Cl)c1)C1CC1 ZINC000035775520 569710977 /nfs/dbraw/zinc/71/09/77/569710977.db2.gz BQEDTFKTDKFLQR-UHFFFAOYSA-N 0 0 468.022 5.935 10 0 JKAERN CCc1ccc(C(=O)N(CCCOC)CC(=O)N(Cc2cccs2)Cc2ccccc2)cc1 ZINC000035797116 569711179 /nfs/dbraw/zinc/71/11/79/569711179.db2.gz JSKMYBWRWRHVTB-UHFFFAOYSA-N 0 0 464.631 5.018 10 0 JKAERN CCCN(CC(=O)N1CCn2cccc2[C@H]1c1ccccc1F)C(=O)c1cccc(C(F)(F)F)c1 ZINC000035829849 569713132 /nfs/dbraw/zinc/71/31/32/569713132.db2.gz OEUYWNFBCCHDNE-XMMPIXPASA-N 0 0 487.497 5.130 10 0 JKAERN C[C@@H]1Oc2ccc(NC(=O)c3cccc(F)c3)cc2CN(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000035873312 569719665 /nfs/dbraw/zinc/71/96/65/569719665.db2.gz HGNFQUYHCPTDFI-HNNXBMFYSA-N 0 0 472.438 5.407 10 0 JKAERN C[C@H]1Oc2ccc(NC(=O)NCc3ccccc3)cc2CN([C@H]2CCCc3ccccc32)C1=O ZINC000035886449 569720553 /nfs/dbraw/zinc/72/05/53/569720553.db2.gz ZMEFQZSUBSLMHA-CLOONOSVSA-N 0 0 455.558 5.195 10 0 JKAERN CC(C)(C)c1ccc([C@H](CC(=O)NCc2ccc3c(c2)OCO3)c2c[nH]c3ccccc32)cc1 ZINC000035893099 569722721 /nfs/dbraw/zinc/72/27/21/569722721.db2.gz DBPWKKSFCHMZFU-QHCPKHFHSA-N 0 0 454.570 6.033 10 0 JKAERN CC[C@H]1Oc2ccc(NC(=O)OCc3ccccc3)cc2CN(Cc2cccc(OC)c2)C1=O ZINC000035909242 569724550 /nfs/dbraw/zinc/72/45/50/569724550.db2.gz ZDVNFRGDUFTPJP-XMMPIXPASA-N 0 0 460.530 5.144 10 0 JKAERN CCc1nc2c(nc(C)cc2C)n1Cc1ccc(-c2cc(CC(C)C)sc2S(N)(=O)=O)cc1 ZINC000095496285 569725321 /nfs/dbraw/zinc/72/53/21/569725321.db2.gz UAYRSWGQKPBUFM-UHFFFAOYSA-N 0 0 482.675 5.233 10 0 JKAERN CCCS(=O)(=O)Nc1ccc(F)c([C@@H](O)c2c[nH]c3ccc(-c4ccc(Cl)cc4)cc32)c1F ZINC000095912916 569729484 /nfs/dbraw/zinc/72/94/84/569729484.db2.gz CFLKVPDMQITGRA-DEOSSOPVSA-N 0 0 490.959 6.000 10 0 JKAERN O=C(Cc1ccc(F)cc1)Nc1cccc([C@H]2SCC(=O)N2c2ccc(C(F)(F)F)cc2)c1 ZINC000035927099 569730179 /nfs/dbraw/zinc/73/01/79/569730179.db2.gz XGGAFYLYVVMRJT-HSZRJFAPSA-N 0 0 474.479 5.804 10 0 JKAERN O=C(NC1CCCCC1)N1CCCN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CC1 ZINC000096503407 569740506 /nfs/dbraw/zinc/74/05/06/569740506.db2.gz RKHILIKSTPQMAX-UHFFFAOYSA-N 0 0 486.538 5.939 10 0 JKAERN CC1(C)C(=O)CC[C@H]2[C@]3(C)CC[C@@]4(C)[C@@H]5C[C@@](C)(CO)CC[C@]5(C)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000098214461 569750934 /nfs/dbraw/zinc/75/09/34/569750934.db2.gz VMNWCCRDCHSHJU-BIBLSHAESA-N 0 0 456.755 7.820 10 0 JKAERN CCCCC[C@@H](/C=C/[C@H]1[C@H](O[C@H]2CCCCO2)C[C@@H]2Cc3c(O)cccc3C[C@H]12)O[C@@H]1CCCCO1 ZINC000100037686 569751838 /nfs/dbraw/zinc/75/18/38/569751838.db2.gz ZNXVBPHDKQJBTO-VIWVYKFOSA-N 0 0 498.704 6.703 10 0 JKAERN CC[C@@H](NC(=O)c1ccccc1)[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1ccc(C)cc1 ZINC000036048236 569755863 /nfs/dbraw/zinc/75/58/63/569755863.db2.gz QCCZMSDQOXNMOQ-NAKRPHOHSA-N 0 0 458.602 5.320 10 0 JKAERN CC[C@H](NC(=O)c1ccccc1)[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1ccc(C)cc1 ZINC000036048237 569755928 /nfs/dbraw/zinc/75/59/28/569755928.db2.gz QCCZMSDQOXNMOQ-LBNVMWSVSA-N 0 0 458.602 5.320 10 0 JKAERN COc1ccccc1-c1nc(NCCOc2ccccc2)nc2nn(-c3ccc(Cl)cc3)c(N)c21 ZINC000037358112 569783614 /nfs/dbraw/zinc/78/36/14/569783614.db2.gz WVBLXXQYYXQRCY-UHFFFAOYSA-N 0 0 486.963 5.218 10 0 JKAERN Nc1c2c(nn1-c1cc(F)ccc1F)nc(NCCc1cccs1)nc2-c1cccc(F)c1 ZINC000037375686 569784348 /nfs/dbraw/zinc/78/43/48/569784348.db2.gz LTNNNDZZTJRLEX-UHFFFAOYSA-N 0 0 466.492 5.198 10 0 JKAERN CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)cc([C@H]2CC(=O)c3c(O)cc(O)cc3O2)c1O ZINC000101151211 569784766 /nfs/dbraw/zinc/78/47/66/569784766.db2.gz WPROLIAXVJPKCX-TUDJENALSA-N 0 0 492.612 6.959 10 0 biogenic JKAERN COc1ccc(-c2nc3ccccc3c(N3CCN(C(=O)c4ccc(C(F)(F)F)cc4)CC3)n2)cc1 ZINC000037383834 569785512 /nfs/dbraw/zinc/78/55/12/569785512.db2.gz WVMXXSSLLUDRDG-UHFFFAOYSA-N 0 0 492.501 5.287 10 0 JKAERN COc1cccc(C(=O)Nc2cccc(N3CCCN(Cc4cccc(C(F)(F)F)c4)C3=O)c2)c1 ZINC000037543884 569794064 /nfs/dbraw/zinc/79/40/64/569794064.db2.gz DVCXBAMZFQCWBH-UHFFFAOYSA-N 0 0 483.490 5.799 10 0 JKAERN O=C(NCc1ccccc1F)[C@H]1CC[C@H](c2ccccc2)N(C(=O)Nc2ccc(F)cc2F)C1 ZINC000037546576 569794321 /nfs/dbraw/zinc/79/43/21/569794321.db2.gz DAYHBTCYSXRTMF-YADARESESA-N 0 0 467.491 5.406 10 0 JKAERN O=S(=O)(Nc1ccc2c(c1)C(N1CCCCC1)=Nc1ccccc1O2)c1ccc(Cl)cc1 ZINC000101372753 569794645 /nfs/dbraw/zinc/79/46/45/569794645.db2.gz ZZSARVZYVVSHHC-UHFFFAOYSA-N 0 0 467.978 5.811 10 0 JKAERN COc1cc(CN2CCC(N(c3ccc(C)cc3)S(=O)(=O)c3ccc(F)cc3)CC2)cc(OC)c1 ZINC000037560560 569795533 /nfs/dbraw/zinc/79/55/33/569795533.db2.gz CTGUKLHCCLOARL-UHFFFAOYSA-N 0 0 498.620 5.011 10 0 JKAERN CC1=C(C(=O)OC(C)C)[C@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1Cc1ccc(F)c(F)c1 ZINC000037576336 569796121 /nfs/dbraw/zinc/79/61/21/569796121.db2.gz IXCZDHLDRNUTSW-SFHVURJKSA-N 0 0 467.434 5.725 10 0 JKAERN Cc1cc(Br)c(NC(=O)CSc2nnc([C@@H](C)Oc3ccccc3)n2C)cc1C ZINC000038535116 569802329 /nfs/dbraw/zinc/80/23/29/569802329.db2.gz LADHARVPTPYSJL-OAHLLOKOSA-N 0 0 475.412 5.065 10 0 JKAERN CCn1c(SCC(=O)c2ccc(F)cc2)nnc1[C@@H](C)NC(=O)c1ccc(Cl)c(Cl)c1 ZINC000038535096 569802378 /nfs/dbraw/zinc/80/23/78/569802378.db2.gz YWEABFBQXZMVAZ-GFCCVEGCSA-N 0 0 481.380 5.210 10 0 JKAERN CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2F)N2C(CC(=O)N3CCCC3)=CSC2=N1 ZINC000102257799 569811571 /nfs/dbraw/zinc/81/15/71/569811571.db2.gz VLGZGJMVZWSKQM-VWLOTQADSA-N 0 0 491.588 5.157 10 0 JKAERN COc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@H]3CC[C@H](c4ccccc4)C[C@@H]3C2=O)c1 ZINC000102517972 569813824 /nfs/dbraw/zinc/81/38/24/569813824.db2.gz FIMDTVCAEJFFQU-TZYHBYERSA-N 0 0 488.971 5.674 10 0 JKAERN CC(=O)Nc1ccc(NC(=O)CN2c3ccccc3NC3=C(C(=O)CCC3)[C@@H]2c2ccco2)cc1 ZINC000104232271 569843701 /nfs/dbraw/zinc/84/37/01/569843701.db2.gz JJZVJTWPXOYQLD-MHZLTWQESA-N 0 0 470.529 5.507 10 0 JKAERN Cc1ccc(C(=O)[C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000048524588 569846124 /nfs/dbraw/zinc/84/61/24/569846124.db2.gz CWBVXGWETIZIEL-LSYYVWMOSA-N 0 0 487.386 7.208 10 0 JKAERN C[C@@]1(c2ccncc2)Oc2c(Cl)cc(Cl)cc2[C@@H]2CC(c3ccc4ccccc4c3)=NN21 ZINC000048524603 569846141 /nfs/dbraw/zinc/84/61/41/569846141.db2.gz RQSNDFHZTMBCIX-AHWVRZQESA-N 0 0 460.364 6.958 10 0 JKAERN Fc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000048524583 569846151 /nfs/dbraw/zinc/84/61/51/569846151.db2.gz QUOJDPHJOKMGIJ-AZGAKELHSA-N 0 0 463.339 7.528 10 0 JKAERN CCOC(=O)[C@@H](C)N(OCc1ccccc1)C(=O)/C=C/c1ccc(OCc2ccccc2)cc1 ZINC000048523676 569846165 /nfs/dbraw/zinc/84/61/65/569846165.db2.gz LXPVPBGPHAWFTB-BENYOCTQSA-N 0 0 459.542 5.191 10 0 JKAERN Cc1cccc(Br)c1NC(=O)/C=C/c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000048534093 569846256 /nfs/dbraw/zinc/84/62/56/569846256.db2.gz GRWKHNACZGXJKH-JXMROGBWSA-N 0 0 451.147 6.976 10 0 JKAERN COc1ccc(NC(=O)/C=C/c2cccc(OC)c2OCc2ccc(Br)cc2)cc1 ZINC000048545189 569846325 /nfs/dbraw/zinc/84/63/25/569846325.db2.gz WQKZIJDYAFJVTE-OVCLIPMQSA-N 0 0 468.347 5.697 10 0 JKAERN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000048534248 569846326 /nfs/dbraw/zinc/84/63/26/569846326.db2.gz AGBUAEUKIAUBJB-JOCHJYFZSA-N 0 0 460.357 6.030 10 0 JKAERN COc1cccc(/C=C/C(=O)Nc2c(C)cc(C)cc2C)c1OCc1ccc(Br)cc1 ZINC000048545171 569846327 /nfs/dbraw/zinc/84/63/27/569846327.db2.gz FQXKLQVTIVQBCL-JLHYYAGUSA-N 0 0 480.402 6.614 10 0 JKAERN COc1ccc(CNC(=O)/C=C/c2cccc(OC)c2OCc2ccc(Br)cc2)cc1 ZINC000048545355 569846355 /nfs/dbraw/zinc/84/63/55/569846355.db2.gz SMVSNNOGPSCYRR-XNTDXEJSSA-N 0 0 482.374 5.375 10 0 JKAERN COc1cccc(/C=C/C(=O)NCc2ccccc2)c1OCc1ccc(Br)cc1 ZINC000048545353 569846382 /nfs/dbraw/zinc/84/63/82/569846382.db2.gz XTLZTZPGPKRVLQ-NTCAYCPXSA-N 0 0 452.348 5.366 10 0 JKAERN COc1cccc(/C=C/C(=O)Nc2ccc(Cl)cc2)c1OCc1ccc(Br)cc1 ZINC000048545341 569846393 /nfs/dbraw/zinc/84/63/93/569846393.db2.gz VBOQLVYEMLDNAK-VGOFMYFVSA-N 0 0 472.766 6.342 10 0 JKAERN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000048545385 569846400 /nfs/dbraw/zinc/84/64/00/569846400.db2.gz DJFFAXNWUHCHNI-UHFFFAOYSA-N 0 0 469.965 5.280 10 0 JKAERN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1c2c(ccc1Br)OCO2 ZINC000048545656 569846425 /nfs/dbraw/zinc/84/64/25/569846425.db2.gz JZMNYTIORRAKNC-UHFFFAOYSA-N 0 0 472.379 5.151 10 0 JKAERN CC(=O)O[C@H](C)[C@]1(OC(C)=O)CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000118914499 569862974 /nfs/dbraw/zinc/86/29/74/569862974.db2.gz NNYJGPIGVZVGNC-WCPVHWGSSA-N 0 0 462.627 5.214 10 0 JKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CC(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118920996 569863546 /nfs/dbraw/zinc/86/35/46/569863546.db2.gz YZLZRZONQINKEP-MSPKVBQNSA-N 0 0 496.698 8.892 10 0 JKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](SC(=O)C5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921016 569863547 /nfs/dbraw/zinc/86/35/47/569863547.db2.gz HFBUOSIVBAWCKT-UABXWFCMSA-N 0 0 498.861 9.846 10 0 JKAERN C/C=C/C(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921066 569863596 /nfs/dbraw/zinc/86/35/96/569863596.db2.gz WAPKZPLWLMQRHV-YNPCNMIGSA-N 0 0 454.739 8.516 10 0 JKAERN CCC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921093 569863614 /nfs/dbraw/zinc/86/36/14/569863614.db2.gz BVGDXTQOLWBUFC-NXUCFJMCSA-N 0 0 458.796 9.066 10 0 JKAERN C/C=C(\C)C(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921071 569863626 /nfs/dbraw/zinc/86/36/26/569863626.db2.gz VYFQXKWTOYNGEK-KBTFJVCESA-N 0 0 468.766 8.906 10 0 JKAERN CCCC[C@H](CC)CC1(C[C@@H](CC)CCCC)c2ccccc2-c2ccc(Br)cc21 ZINC000138790870 569866437 /nfs/dbraw/zinc/86/64/37/569866437.db2.gz JAWAIXIROBPNSH-GOTSBHOMSA-N 0 0 469.551 9.929 10 0 JKAERN C/C(=C/c1ccccc1)[C@@H]1C(=O)N(c2ccccc2C)CC(=O)N1c1ccc(Br)cc1 ZINC000208305332 569875251 /nfs/dbraw/zinc/87/52/51/569875251.db2.gz ODNQFUGEYMTACX-FVLIZWQSSA-N 0 0 475.386 5.609 10 0 JKAERN C/C(=C/c1ccccc1)[C@H]1C(=O)N(c2ccccc2F)CC(=O)N1c1ccc(Br)cc1 ZINC000208306273 569875260 /nfs/dbraw/zinc/87/52/60/569875260.db2.gz QKGGPBNYEMOMTL-AUFNVCJYSA-N 0 0 479.349 5.440 10 0 JKAERN COc1ccc(N2CC(=O)N(c3ccc(C)c(C)c3)[C@@H](/C(C)=C\c3ccccc3)C2=O)c(OC)c1 ZINC000208307310 569875285 /nfs/dbraw/zinc/87/52/85/569875285.db2.gz GUMGMKGWGQGHSV-OTECNADQSA-N 0 0 470.569 5.173 10 0 JKAERN C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@@]35CC[C@@H](O)C[C@]45Br)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1 ZINC000215680475 569877393 /nfs/dbraw/zinc/87/73/93/569877393.db2.gz QCEBRVMVTXSMOA-SLEDIHMVSA-N 0 0 489.450 5.122 10 0 JKAERN O=c1ccc(-c2cc(-c3ccc(OC(F)(F)F)cc3)no2)cn1Cc1cccc(Br)c1 ZINC000216757795 569879312 /nfs/dbraw/zinc/87/93/12/569879312.db2.gz FCMZEYLRIRBTEL-UHFFFAOYSA-N 0 0 491.263 5.880 10 0 JKAERN O=C(Cc1ccccc1)N[C@@H](Cc1cccc(OCc2ccccc2)c1)C(=O)OCc1ccccc1 ZINC000242548295 570053961 /nfs/dbraw/zinc/05/39/61/570053961.db2.gz LIFRYIXDZYCNJF-LJAQVGFWSA-N 0 0 479.576 5.279 10 0 JKAERN Fc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000247537100 570068455 /nfs/dbraw/zinc/06/84/55/570068455.db2.gz QUOJDPHJOKMGIJ-AHWVRZQESA-N 0 0 463.339 7.528 10 0 JKAERN Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1C[C@H](C)O[C@@H](C)C1)CC[C@@H](C(C)(C)C)C2 ZINC000248098689 570074016 /nfs/dbraw/zinc/07/40/16/570074016.db2.gz ITUODSANZHIIBD-GBESFXJTSA-N 0 0 468.663 5.709 10 0 JKAERN COC(=O)CC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(C)=O)C[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000248270740 570077247 /nfs/dbraw/zinc/07/72/47/570077247.db2.gz ZKHVKSAMEUAGEN-YQIUDUKXSA-N 0 0 490.681 5.708 10 0 JKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2/C(=C\[C@H]3C4=C(CS3(=O)=O)CC[C@@H](O)C4)CCC[C@]12C ZINC000253387364 570095304 /nfs/dbraw/zinc/09/53/04/570095304.db2.gz LYTLCKCMCADGOA-SWPORCABSA-N 0 0 460.724 6.252 10 0 JKAERN CC(=O)N1C[C@@H](C)CC[C@@]12O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C ZINC000253527853 570102710 /nfs/dbraw/zinc/10/27/10/570102710.db2.gz JXAZKNVJWYDQJY-YQRSLEOPSA-N 0 0 455.683 5.546 10 0 JKAERN COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(C)=O)C[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@]21C ZINC000253537644 570103670 /nfs/dbraw/zinc/10/36/70/570103670.db2.gz ZKHVKSAMEUAGEN-PDBSFCLPSA-N 0 0 490.681 5.708 10 0 JKAERN CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC(=O)[C@H]4C5=C(CC[C@@H](C)[C@H]5C)CC(=O)[C@H]4[C@@]3(C)CC[C@@H]2C1(C)C ZINC000253589959 570103977 /nfs/dbraw/zinc/10/39/77/570103977.db2.gz ONUHBTUAGMBZGW-IQQOAWOHSA-N 0 0 468.678 6.800 10 0 JKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](Sc5nc(N)n[nH]5)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253618134 570105122 /nfs/dbraw/zinc/10/51/22/570105122.db2.gz SARJQHMIJPXLAL-VNSHBHPRSA-N 0 0 484.798 7.889 10 0 JKAERN CC(C)C[C@@H]1CC(=O)N([C@]2(C(=O)NCCc3ccccc3)CC[C@H]3Cc4ccccc4C[C@H]3C2)C1 ZINC000254744551 570106172 /nfs/dbraw/zinc/10/61/72/570106172.db2.gz FBKIOMFTBNWZDO-NBFBOCTJSA-N 0 0 472.673 5.194 10 0 JKAERN CCCC1CCC(c2ccc(OC(=O)[C@H]3CC[C@H]([C@H]4CC[C@H](CCC)CC4)CC3)cc2)CC1 ZINC000257373378 570154024 /nfs/dbraw/zinc/15/40/24/570154024.db2.gz OJUPRLOTNSQRBL-CTMDLULTSA-N 0 0 452.723 9.079 10 0 JKAERN CC1(C)CC[C@@]23CC[C@]4(C)[C@](OC2=O)([C@@H]2O[C@@H]2[C@H]2[C@@]4(C)CC[C@H]4C(C)(C)C(=O)CC[C@@]42C)[C@@H]3C1 ZINC000263615142 570172709 /nfs/dbraw/zinc/17/27/09/570172709.db2.gz ATQBPBZOVWXRTA-PJYRFHGYSA-N 0 0 468.678 6.104 10 0 JKAERN COc1ccc(CN(C)c2nc(CN3CCCC[C@@H]3c3nccs3)nc3ccccc32)cc1OC ZINC000299801450 570177598 /nfs/dbraw/zinc/17/75/98/570177598.db2.gz YPVZNQJCQKVRLT-JOCHJYFZSA-N 0 0 489.645 5.467 10 0 JKAERN C[C@@H]1C[C@@H]([C@@H](O)C(C)(C)O)O[C@H]2C[C@@]3(C)C(=C21)C=C[C@H]1[C@@]2(C)CCC(=O)C(C)(C)[C@@H]2CC[C@@]13C ZINC000299817927 570177743 /nfs/dbraw/zinc/17/77/43/570177743.db2.gz ZQFQEWOYCZTQFY-OZBSICFQSA-N 0 0 470.694 5.616 10 0 biogenic JKAERN CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CCC(=O)[C@](C)(CO)[C@@H]2CC4)O1 ZINC000096023808 290700049 /nfs/dbraw/zinc/70/00/49/290700049.db2.gz KHSHJGYTLGFEMC-LBQQCSDXSA-N 0 0 456.667 5.804 10 0 biogenic JKAERN C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC(=O)[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C ZINC000096023866 290715378 /nfs/dbraw/zinc/71/53/78/290715378.db2.gz CUJVAMKVNDHSSR-DLGSBZDHSA-N 0 0 470.694 5.821 10 0 biogenic JKAERN CCOC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)[C@H]1CC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000001044713 194008474 /nfs/dbraw/zinc/00/84/74/194008474.db2.gz SIYBGVBQHARFNA-SFHVURJKSA-N 0 0 481.763 5.476 10 0 JKAERN COc1cc(/C=C/C(=O)Nc2cccc(Br)c2)ccc1OCc1ccc(Cl)cc1 ZINC000001925003 194155564 /nfs/dbraw/zinc/15/55/64/194155564.db2.gz VENLTZPCXCVJKM-XYOKQWHBSA-N 0 0 472.766 6.342 10 0 JKAERN Cc1ccc([C@@H]2C[C@@H](C(F)(F)F)n3nc(C(=O)NCCc4c[nH]c5ccccc45)cc3N2)cc1 ZINC000003011861 194205341 /nfs/dbraw/zinc/20/53/41/194205341.db2.gz DLTHSPDIRJUFEY-UNMCSNQZSA-N 0 0 467.495 5.306 10 0 JKAERN COc1ccccc1Oc1ccc(C(F)(F)F)cc1NC(=O)c1c(O)nc2ccccc2c1O ZINC000003037955 194214583 /nfs/dbraw/zinc/21/45/83/194214583.db2.gz POMXVCGBTJUHMW-UHFFFAOYSA-N 0 0 470.403 5.306 10 0 JKAERN CCOc1ccccc1CNC(=O)c1ccc(Sc2ccc(Cl)cc2)c(NC(C)=O)c1 ZINC000003049134 194218293 /nfs/dbraw/zinc/21/82/93/194218293.db2.gz CRQAWYOOQLCODD-UHFFFAOYSA-N 0 0 454.979 5.778 10 0 JKAERN O=c1c2ccccc2n2c(SCc3csc(-c4ccccc4)n3)nnc2n1-c1ccccc1 ZINC000003286081 194264752 /nfs/dbraw/zinc/26/47/52/194264752.db2.gz HLDZSYPSINYASW-UHFFFAOYSA-N 0 0 467.579 5.449 10 0 JKAERN O=c1c2ccccc2n2c(SCc3cccc(Oc4ccccc4)c3)nnc2n1-c1ccccc1 ZINC000003327166 194283743 /nfs/dbraw/zinc/28/37/43/194283743.db2.gz BGXNCRNKZRMTSD-UHFFFAOYSA-N 0 0 476.561 6.118 10 0 JKAERN CCCN(c1ccc(C(C)C)cc1)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2 ZINC000004758550 194395130 /nfs/dbraw/zinc/39/51/30/194395130.db2.gz GXRFMWGEUBOGFE-UHFFFAOYSA-N 0 0 493.467 5.477 10 0 JKAERN Cc1c2c(nn1-c1ccccc1)c(N1CCC[C@@H](C(=O)Nc3cccc(C(F)(F)F)c3)C1)nnc2C ZINC000008583754 194455913 /nfs/dbraw/zinc/45/59/13/194455913.db2.gz WRRYGYCSFSGLFG-GOSISDBHSA-N 0 0 494.521 5.306 10 0 JKAERN Cc1oc(-c2ccccc2)nc1CN1c2ccc(Cl)cc2C(c2ccccc2F)=N[C@H](C)C1=O ZINC000008690992 194477966 /nfs/dbraw/zinc/47/79/66/194477966.db2.gz TXJQAEGIEDWXFX-MRXNPFEDSA-N 0 0 473.935 6.215 10 0 JKAERN Brc1ccc(-c2ccc(Br)c(Br)c2)c(Br)c1 ZINC000095934969 532959559 /nfs/dbraw/zinc/95/95/59/532959559.db2.gz CGYRDNFKEDHHMM-UHFFFAOYSA-N 0 0 469.796 6.404 10 0 JKAERN Cc1[nH]c2ccccc2c1C(=O)CSc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(C)cc1 ZINC000009767553 194951424 /nfs/dbraw/zinc/95/14/24/194951424.db2.gz CAXZTMPWUZSBET-UHFFFAOYSA-N 0 0 493.592 5.166 10 0 JKAERN Cc1ccc(Cn2c3nnc(Sc4ncnc5c6ccccc6oc54)n3c3ccccc3c2=O)cc1 ZINC000009958416 195037549 /nfs/dbraw/zinc/03/75/49/195037549.db2.gz DBCJQMDDRGWDDN-UHFFFAOYSA-N 0 0 490.548 5.242 10 0 JKAERN CCOc1ccc(C(=O)[C@@H](C)Sc2nnc3n2c2ccccc2c(=O)n3-c2ccccc2C)cc1 ZINC000012596170 195043407 /nfs/dbraw/zinc/04/34/07/195043407.db2.gz WQVOZNBGLGSUSF-GOSISDBHSA-N 0 0 484.581 5.104 10 0 JKAERN Cc1ccc(-n2c3nnc(SCC(=O)N[C@@H](C)CCCC(C)C)n3c3ccccc3c2=O)c(C)c1 ZINC000012633414 195065422 /nfs/dbraw/zinc/06/54/22/195065422.db2.gz HFZMRMVDAXQAEC-FQEVSTJZSA-N 0 0 491.661 5.073 10 0 JKAERN CC[C@H](C)N(C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1cc(C)ccc1C)[C@@H](C)CC ZINC000012732826 195099294 /nfs/dbraw/zinc/09/92/94/195099294.db2.gz CAWSIVRSBWYDFK-PMACEKPBSA-N 0 0 491.661 5.168 10 0 JKAERN O=c1c2ccccc2n2c(=S)sc(-c3cccc(Cl)c3)c2n1Cc1cccc(F)c1 ZINC000020617852 195189829 /nfs/dbraw/zinc/18/98/29/195189829.db2.gz LOPIQQQZRRWMQF-UHFFFAOYSA-N 0 0 452.963 6.553 10 0 JKAERN O=c1c2ccccc2n2c(=S)sc(-c3cccc(Cl)c3)c2n1Cc1c(F)cccc1Cl ZINC000020617826 195189832 /nfs/dbraw/zinc/18/98/32/195189832.db2.gz PXZFEVKINNQZRL-UHFFFAOYSA-N 0 0 487.408 7.206 10 0 JKAERN CSc1ccc2cc(CN(C[C@@H]3CCCO3)C(=O)c3ccc(C)s3)c(N3CCCC3)nc2c1 ZINC000020910670 195245813 /nfs/dbraw/zinc/24/58/13/195245813.db2.gz GNLATFLQBRJWCF-NRFANRHFSA-N 0 0 481.687 5.748 10 0 JKAERN COc1cc(CNCc2ccco2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876398 195236079 /nfs/dbraw/zinc/23/60/79/195236079.db2.gz OAWRIRIKAPHEOJ-UHFFFAOYSA-N 0 0 471.178 6.226 10 0 JKAERN O=C(Nc1ccc2nc(SCc3cc(=O)n4ccsc4n3)sc2c1)C1CCCCC1 ZINC000020983997 195260014 /nfs/dbraw/zinc/26/00/14/195260014.db2.gz LDMQPBRJCDUCDB-UHFFFAOYSA-N 0 0 456.618 5.177 10 0 JKAERN [NH3+][C@H](CC(=O)[O-])[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1cccc2ccccc21 ZINC000021301810 195293325 /nfs/dbraw/zinc/29/33/25/195293325.db2.gz PTGDPMFUHMBYGC-IAPPQJPRSA-N 0 0 451.522 5.081 10 0 JKAERN [NH3+][C@@H](CC(=O)[O-])[C@@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1 ZINC000021302268 195293673 /nfs/dbraw/zinc/29/36/73/195293673.db2.gz OXEBLPITORULDN-UPVQGACJSA-N 0 0 470.352 5.235 10 0 JKAERN Cc1[nH]c2ccc(NC(=O)c3ccccc3Cl)cc2c1[C@@H](c1ccccn1)N1CCOCC1 ZINC000021805924 195323655 /nfs/dbraw/zinc/32/36/55/195323655.db2.gz UJHRMIBXSJBAAX-RUZDIDTESA-N 0 0 460.965 5.199 10 0 JKAERN COc1ccc([C@@H](CC(=O)C[C@H](c2ccc(OC)cc2)C2CCCCC2)C2CCCCC2)cc1 ZINC000095933825 129940685 /nfs/dbraw/zinc/94/06/85/129940685.db2.gz WKQUZVZTGLYBGD-CONSDPRKSA-N 0 0 462.674 8.081 10 0 JKAERN O=C(c1cc(Cl)cc(Cl)c1C1CCCCC1)c1cc(Cl)cc(Cl)c1C1CCCCC1 ZINC000095933854 129940777 /nfs/dbraw/zinc/94/07/77/129940777.db2.gz RXBKSIIIDIJNDG-UHFFFAOYSA-N 0 0 484.294 9.627 10 0 JKAERN CCOC(=O)C1=CNCC(C)(C)c2c3ccc(N(Cc4ccccc4)Cc4ccccc4)cc3[nH]c21 ZINC000095938036 129941865 /nfs/dbraw/zinc/94/18/65/129941865.db2.gz NIKIVKFAVQLZDE-UHFFFAOYSA-N 0 0 479.624 6.160 10 0 JKAERN Cc1ccc(S(=O)(=O)n2ccc3c2nccc3-c2csc(NC(=O)OC(C)(C)C)c2)cc1 ZINC000095938179 129942372 /nfs/dbraw/zinc/94/23/72/129942372.db2.gz YSKNRSZIQQWKKV-UHFFFAOYSA-N 0 0 469.588 5.657 10 0 JKAERN CC[C@H](C(=O)NCc1cccnc1)n1c(Cc2ccccc2)nc2cc(Cl)c(Cl)cc21 ZINC000096288080 130031646 /nfs/dbraw/zinc/03/16/46/130031646.db2.gz OFIIQXCEAUAINU-OAQYLSRUSA-N 0 0 453.373 5.596 10 0 JKAERN Cc1ccc([C@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc32)c(Cl)n1 ZINC000096292268 130044487 /nfs/dbraw/zinc/04/44/87/130044487.db2.gz HPEWTFNLOGVUJP-IBGZPJMESA-N 0 0 457.883 6.704 10 0 JKAERN O=C(C[C@@H](c1cn(Cc2ccc(F)cc2)c2ccccc12)c1ccc(Cl)nc1)Nc1ccccc1 ZINC000096292157 130044504 /nfs/dbraw/zinc/04/45/04/130044504.db2.gz STNVQOSPQAXJLP-RUZDIDTESA-N 0 0 483.974 7.038 10 0 JKAERN CC(C)c1ccc([C@@H]2c3c(nn(-c4ccccc4)c3-c3ccco3)C(=O)N2c2nccs2)cc1 ZINC000096336433 130073205 /nfs/dbraw/zinc/07/32/05/130073205.db2.gz USVWYGUVTMGMOO-XMMPIXPASA-N 0 0 466.566 6.462 10 0 JKAERN Brc1ccccc1[C@@H]1Oc2ccccc2[C@H]2CC(c3ccc4c(c3)OCCO4)=NN21 ZINC000012500605 518226008 /nfs/dbraw/zinc/22/60/08/518226008.db2.gz RCDHDFASOVGSOV-YKSBVNFPSA-N 0 0 463.331 5.463 10 0 JKAERN CC(C)(C)OC(=O)N1CCC[C@@H](Oc2nc3ccccc3n2Cc2cc(Cl)ccc2Cl)C1 ZINC000095084803 518804823 /nfs/dbraw/zinc/80/48/23/518804823.db2.gz NXCKDQHSWGUTMS-GOSISDBHSA-N 0 0 476.404 6.170 10 0 JKAERN CC(C)(C)OC(=O)N1CCC[C@@H](Oc2nc3ccccc3n2Cc2c(F)cccc2Cl)C1 ZINC000095084797 518804954 /nfs/dbraw/zinc/80/49/54/518804954.db2.gz BBAUZVWYYHIZOQ-MRXNPFEDSA-N 0 0 459.949 5.655 10 0 JKAERN CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2ccccc2n1Cc1ccc(Cl)cc1Cl ZINC000095085908 518808847 /nfs/dbraw/zinc/80/88/47/518808847.db2.gz IAZJAIAWHAJXMY-SFHVURJKSA-N 0 0 476.404 6.170 10 0 JKAERN CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2ccccc2n1Cc1c(Cl)cccc1Cl ZINC000095085890 518809456 /nfs/dbraw/zinc/80/94/56/518809456.db2.gz JZWRLOLTNPXHPW-INIZCTEOSA-N 0 0 476.404 6.170 10 0 JKAERN CC(C)(C)OC(=O)N1CC[C@@H](Oc2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)C1 ZINC000095083337 518813133 /nfs/dbraw/zinc/81/31/33/518813133.db2.gz QCXDJCGAVXINAK-QGZVFWFLSA-N 0 0 462.377 5.780 10 0 JKAERN CC(C)(C)OC(=O)NCC1CCN(c2nc3ccccc3n2Cc2c(F)cccc2Cl)CC1 ZINC000095087876 518826281 /nfs/dbraw/zinc/82/62/81/518826281.db2.gz SXJGIKITQPCLEH-UHFFFAOYSA-N 0 0 472.992 5.618 10 0 JKAERN CC(C)(C)OC(=O)NC[C@H]1CCCN(c2nc3ccccc3n2Cc2ccc(Cl)c(Cl)c2)C1 ZINC000095087525 518834546 /nfs/dbraw/zinc/83/45/46/518834546.db2.gz CPAKZUGZZDILRI-GOSISDBHSA-N 0 0 489.447 6.133 10 0 JKAERN CC(C)CC(=O)N(CC(=O)N1CCc2sccc2[C@H]1COc1cccc(F)c1)Cc1ccco1 ZINC000036120804 519575053 /nfs/dbraw/zinc/57/50/53/519575053.db2.gz YMAGWBUQKXUNTI-HSZRJFAPSA-N 0 0 484.593 5.060 10 0 JKAERN CC(C)N(Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[nH]1)C[C@@H](O)c1ccccc1 ZINC000036205449 519663488 /nfs/dbraw/zinc/66/34/88/519663488.db2.gz NZYOBEXDTORAGV-HXUWFJFHSA-N 0 0 453.995 5.249 10 0 JKAERN CC1(C)C[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C)[C@H](O)[C@@H]1O ZINC000043422559 520572426 /nfs/dbraw/zinc/57/24/26/520572426.db2.gz CDDWAYFUFNQLRZ-KJVHGCRFSA-N 0 0 474.726 5.083 10 0 in-vitro JKAERN CCCCNC(=O)N(CC(=O)N(Cc1cccn1Cc1ccccc1)C1CCCCC1)[C@@H](C)CC ZINC000016464142 520632494 /nfs/dbraw/zinc/63/24/94/520632494.db2.gz TXZXWYMNFDCKRF-DEOSSOPVSA-N 0 0 480.697 5.808 10 0 JKAERN CC1CCN(C(=O)Cn2c3c(-c4ccc(F)cc4)sc(=S)n3c3ccccc3c2=O)CC1 ZINC000033255210 520982118 /nfs/dbraw/zinc/98/21/18/520982118.db2.gz PCWWGXMMAAIVJW-UHFFFAOYSA-N 0 0 467.591 5.110 10 0 JKAERN CCOc1ccc(CNC(=O)c2[nH]c3c(cc(C)cc3NC(=O)NC)c2-c2ccccc2)cc1 ZINC000033127310 520995273 /nfs/dbraw/zinc/99/52/73/520995273.db2.gz UJDNHOHXXHCQRS-UHFFFAOYSA-N 0 0 456.546 5.223 10 0 JKAERN CCC(=O)N1CCc2ccc(O[C@@H](CC)C(=O)N(C)Cc3ccco3)cc2[C@@H]1c1ccc(C)cc1 ZINC000037603095 521157558 /nfs/dbraw/zinc/15/75/58/521157558.db2.gz AOLSNIDRCUHSHI-XCZPVHLTSA-N 0 0 474.601 5.288 10 0 JKAERN CCC(=O)Nc1cccc([C@H]2OC(=O)N(Cc3ccc(C)cc3)[C@@H]2C(=O)Nc2ccc(F)cc2)c1 ZINC000036219141 521228686 /nfs/dbraw/zinc/22/86/86/521228686.db2.gz NTTITLGEBNZWDO-LOSJGSFVSA-N 0 0 475.520 5.183 10 0 JKAERN CCOc1ccc2nc(N3CCC(C(=O)N4CC[C@@H](c5cccc(Cl)c5)C4)CC3)nc(C)c2c1 ZINC000014995803 521299852 /nfs/dbraw/zinc/29/98/52/521299852.db2.gz OPZIZVQTMZVGOV-OAQYLSRUSA-N 0 0 479.024 5.223 10 0 JKAERN CCCc1nc2onc(-c3ccc4ccccc4c3)c2c(N2CCN(C(=O)c3ccccc3)CC2)n1 ZINC000034810230 521543863 /nfs/dbraw/zinc/54/38/63/521543863.db2.gz IFIADTOOQKABMR-UHFFFAOYSA-N 0 0 477.568 5.353 10 0 JKAERN COC(=O)c1c(NC(=O)Cc2ccccc2)c2cc(N[C@@H](C)CC(C)(C)OC)cnc2n1CC(C)C ZINC000014530725 521765204 /nfs/dbraw/zinc/76/52/04/521765204.db2.gz OVNQORYFUGVVPA-IBGZPJMESA-N 0 0 494.636 5.276 10 0 JKAERN COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc(C)cc3)cnc2n1C[C@H]1CCCO1 ZINC000014745616 521769846 /nfs/dbraw/zinc/76/98/46/521769846.db2.gz HRXDCIWCDIEWFE-HSZRJFAPSA-N 0 0 498.583 5.175 10 0 JKAERN COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3cc(C)ccc3C)cnc2n1CC(C)C ZINC000014741556 521771498 /nfs/dbraw/zinc/77/14/98/521771498.db2.gz JGLVVRCUUJFKAD-UHFFFAOYSA-N 0 0 474.561 5.553 10 0 JKAERN CC[C@@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccc(F)cc1)C(=O)NC(C)(C)C ZINC000036123725 521977992 /nfs/dbraw/zinc/97/79/92/521977992.db2.gz NVELJJXUWTXRIS-XMSQKQJNSA-N 0 0 489.657 5.248 10 0 JKAERN COc1cc(CN(Cc2cccnc2)C(=O)c2ccc(C(F)(F)F)cc2)ccc1O[C@@H]1CCOC1 ZINC000012213867 522363109 /nfs/dbraw/zinc/36/31/09/522363109.db2.gz DYFRDOXXYJJTJF-JOCHJYFZSA-N 0 0 486.490 5.119 10 0 JKAERN COc1cc(OC)c(-c2nc(-c3ccccc3)c(-c3cccc(C(F)(F)F)c3)[nH]2)cc1OC ZINC000027548127 522784104 /nfs/dbraw/zinc/78/41/04/522784104.db2.gz XVQYSSAJOQKXBL-UHFFFAOYSA-N 0 0 454.448 6.455 10 0 JKAERN COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4ccccc4OC)c(C)o3)cc2)s1 ZINC000014885437 522966939 /nfs/dbraw/zinc/96/69/39/522966939.db2.gz MWEKDCDHIDELBY-UHFFFAOYSA-N 0 0 491.569 5.049 10 0 JKAERN CC[C@H]1CCCCN1C(=O)Cn1c2c(-c3ccc(C)cc3)sc(=S)n2c2ccccc2c1=O ZINC000020378626 523007928 /nfs/dbraw/zinc/00/79/28/523007928.db2.gz YCLNETQGMFEVEH-IBGZPJMESA-N 0 0 477.655 5.812 10 0 JKAERN CN(c1nc2ccccc2n1Cc1c(Cl)cccc1Cl)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000095074390 523667371 /nfs/dbraw/zinc/66/73/71/523667371.db2.gz VBWGCWNQNYYCKR-QGZVFWFLSA-N 0 0 489.447 6.227 10 0 JKAERN CC[C@@]1(c2cccc(OS(=O)(=O)c3cc(Cl)c(Cl)cc3Cl)c2)CCCCN(C)C1=O ZINC000033374189 523746741 /nfs/dbraw/zinc/74/67/41/523746741.db2.gz SDCJLYHANDIOOM-NRFANRHFSA-N 0 0 490.836 5.705 10 0 JKAERN CN(C(=O)c1ccccn1)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2scc3c2CCCC3)CC1 ZINC000014955446 523950576 /nfs/dbraw/zinc/95/05/76/523950576.db2.gz RSIMXHCCRIDHGI-SANMLTNESA-N 0 0 487.669 5.258 10 0 JKAERN CC[C@H](C)NC(=O)Cn1c2c(-c3ccc(Cl)c(Cl)c3)sc(=S)n2c2ccccc2c1=O ZINC000021658212 523976338 /nfs/dbraw/zinc/97/63/38/523976338.db2.gz BHYWLCVZQRZQOU-LBPRGKRZSA-N 0 0 492.453 5.934 10 0 JKAERN COc1ccc(CN(C(=O)c2n[nH]c3c2CCCC3)C2CCCC2)cc1OCc1cccs1 ZINC000012218226 523990957 /nfs/dbraw/zinc/99/09/57/523990957.db2.gz WDAVRNQFPBATTB-UHFFFAOYSA-N 0 0 465.619 5.523 10 0 JKAERN COc1ccc(CN2CCOc3c(O)cc(-c4nc5ccccc5s4)cc3C2)c(OC)c1C ZINC000014974445 524035306 /nfs/dbraw/zinc/03/53/06/524035306.db2.gz NXLDWIVHRUETSO-UHFFFAOYSA-N 0 0 462.571 5.389 10 0 JKAERN C[C@@H]1CCCCN1C(=O)Cn1c2c(-c3ccccc3F)sc(=S)n2c2ccccc2c1=O ZINC000021883644 524090237 /nfs/dbraw/zinc/09/02/37/524090237.db2.gz ODUFVAKWPAZHHD-OAHLLOKOSA-N 0 0 467.591 5.252 10 0 JKAERN Cc1ccc(C)c(NC(=O)N2CCC[C@H](c3nnc(C(=O)Nc4ccc(Cl)cc4)s3)C2)c1 ZINC000033113176 524143025 /nfs/dbraw/zinc/14/30/25/524143025.db2.gz ZHILEXYWHTXUGF-INIZCTEOSA-N 0 0 469.998 5.472 10 0 JKAERN Cc1ccc(C)c(NC(=O)N2CCC[C@@H](c3nnc(C(=O)Nc4ccc(Cl)cc4)s3)C2)c1 ZINC000033113175 524143678 /nfs/dbraw/zinc/14/36/78/524143678.db2.gz ZHILEXYWHTXUGF-MRXNPFEDSA-N 0 0 469.998 5.472 10 0 JKAERN COc1ccc(N([C@@H](C)c2ccc(Cl)cc2)S(=O)(=O)c2cc(Cl)ccc2F)cc1OC ZINC000036248707 524370710 /nfs/dbraw/zinc/37/07/10/524370710.db2.gz DKPLPYKFQKHRFS-AWEZNQCLSA-N 0 0 484.376 6.106 10 0 JKAERN Cc1ccc(CN2C(=O)O[C@@H](c3ccc(NC(=O)c4cccc(C)c4)cc3)[C@H]2C(=O)NC(C)C)cc1 ZINC000036217079 524430542 /nfs/dbraw/zinc/43/05/42/524430542.db2.gz VNCIICAAGVRWNC-UIOOFZCWSA-N 0 0 485.584 5.142 10 0 JKAERN COc1ccc(NC(=O)[C@@H]2C[C@H](c3ccccc3)CN(C(=O)Nc3ccccc3F)C2)cc1OC ZINC000034732485 524600470 /nfs/dbraw/zinc/60/04/70/524600470.db2.gz SKSUZTGECFDZPO-VQTJNVASSA-N 0 0 477.536 5.119 10 0 JKAERN Cc1ccc(Cn2c3nnc(SCc4ccc(F)cc4Cl)n3c3ccccc3c2=O)cc1 ZINC000032985526 524770717 /nfs/dbraw/zinc/77/07/17/524770717.db2.gz BWJDCWKJPKJNAI-UHFFFAOYSA-N 0 0 464.953 5.486 10 0 JKAERN Cc1ccccc1-c1cnc(-c2ccncc2)nc1[C@@H]1CCCN(C(=O)CC2=CCCCC2)C1 ZINC000014955276 525005380 /nfs/dbraw/zinc/00/53/80/525005380.db2.gz QCAPGOQMZZXYKU-XMMPIXPASA-N 0 0 452.602 6.111 10 0 JKAERN Cc1ccccc1C[C@@H](C1CCN(C(=O)CSc2ccccc2)CC1)N(C)C(=O)C1CCC1 ZINC000014992483 525192509 /nfs/dbraw/zinc/19/25/09/525192509.db2.gz YFHPUEPGEOCXDR-SANMLTNESA-N 0 0 464.675 5.196 10 0 JKAERN C[C@]1(C(=O)Nc2ccc(C(F)(F)F)cc2)CCC(=O)N1[C@H](Cc1ccccc1)c1ccccc1 ZINC000033434024 525217973 /nfs/dbraw/zinc/21/79/73/525217973.db2.gz DQHRAKSXGOZLBQ-ZEQKJWHPSA-N 0 0 466.503 6.009 10 0 JKAERN Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)C2)c(Cl)c1 ZINC000020416180 525221336 /nfs/dbraw/zinc/22/13/36/525221336.db2.gz IRILFXQDRKLWDR-FQEVSTJZSA-N 0 0 487.991 5.116 10 0 JKAERN C[C@H](NC(=O)c1ccc2c(=O)[nH]c3c(-c4cccc(C(F)(F)F)c4)nnn3c2c1)c1ccccc1 ZINC000021867820 525221485 /nfs/dbraw/zinc/22/14/85/525221485.db2.gz DBJHWKHXQPNTKI-AWEZNQCLSA-N 0 0 477.446 5.160 10 0 JKAERN Cc1ccc(NC(=S)NC(=O)[C@H](C(C)C)n2c(=O)c3ccccc3nc2-c2ccccc2)cc1 ZINC000033866476 525266675 /nfs/dbraw/zinc/26/66/75/525266675.db2.gz LOKUBIADRBRURB-QHCPKHFHSA-N 0 0 470.598 5.082 10 0 JKAERN Cc1cc([C@H]2C[C@H](C(=O)NCc3ccccc3F)CN(C(=O)Nc3ccccc3)C2)ccc1F ZINC000034715860 525551906 /nfs/dbraw/zinc/55/19/06/525551906.db2.gz KYULNQXUHWGJHK-VXKWHMMOSA-N 0 0 463.528 5.227 10 0 JKAERN Cc1c(C(=O)N2CCCC2)cc(-c2ccccc2)n1CCSCc1c(F)cccc1Cl ZINC000012369511 525572932 /nfs/dbraw/zinc/57/29/32/525572932.db2.gz RUOABNUAEAMLRP-UHFFFAOYSA-N 0 0 457.014 6.425 10 0 JKAERN COc1ccc2c(c1)c(CC(=O)OCc1ccc(F)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000033854422 525602346 /nfs/dbraw/zinc/60/23/46/525602346.db2.gz VQISFYVUWOFLBM-UHFFFAOYSA-N 0 0 465.908 5.725 10 0 JKAERN Cc1c(C(=O)Nc2ccccc2C)cc(-c2ccccc2)n1CCSCc1c(F)cccc1Cl ZINC000012369514 525661672 /nfs/dbraw/zinc/66/16/72/525661672.db2.gz MDSBFMYCRHKRAF-UHFFFAOYSA-N 0 0 493.047 7.750 10 0 JKAERN COc1cccc(-c2cc3c(c(OC)c2)OCCN(Cc2ccc(SC)cc2)C3)c1OC ZINC000014987266 525710633 /nfs/dbraw/zinc/71/06/33/525710633.db2.gz JKNIMXUDYFVMHI-UHFFFAOYSA-N 0 0 451.588 5.496 10 0 JKAERN Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCCO4)c2)OCCN(C(=O)C2CCCCC2)C3)s1 ZINC000012457331 525741142 /nfs/dbraw/zinc/74/11/42/525741142.db2.gz GODKXDSZYBQCLR-QHCPKHFHSA-N 0 0 469.647 5.973 10 0 JKAERN Cc1ccc(-c2sc(=S)n3c2n(CC(=O)OCc2ccccc2)c(=O)c2ccccc23)cc1 ZINC000020378590 525889741 /nfs/dbraw/zinc/88/97/41/525889741.db2.gz SDSXCVIQIHCYHL-UHFFFAOYSA-N 0 0 472.591 5.764 10 0 JKAERN COc1cccc(CN2C[C@H](Sc3ccccn3)C[C@H]2C(=O)Nc2ccc3sc(C)nc3c2)c1 ZINC000014998090 525958112 /nfs/dbraw/zinc/95/81/12/525958112.db2.gz ZTLUROCGJIHDJE-GGAORHGYSA-N 0 0 490.654 5.382 10 0 JKAERN Cc1ccc2nc(-c3ccccc3C)c(CN(C[C@H]3CCCO3)C(=O)Cc3ccsc3)cc2c1 ZINC000012248022 526241867 /nfs/dbraw/zinc/24/18/67/526241867.db2.gz ZAKNTHRZXVWOLJ-RUZDIDTESA-N 0 0 470.638 6.330 10 0 JKAERN O=C(C1CCC1)N1CCOc2c(cc(-c3csc4ccccc34)cc2OCCc2ccccn2)C1 ZINC000014980948 526294005 /nfs/dbraw/zinc/29/40/05/526294005.db2.gz RHNCFDSTOPZEQZ-UHFFFAOYSA-N 0 0 484.621 6.106 10 0 JKAERN O=C(NCCc1ccccn1)c1csc(-c2cccc(OCc3ccc(C(F)(F)F)cc3)c2)n1 ZINC000034712630 526434980 /nfs/dbraw/zinc/43/49/80/526434980.db2.gz MEDXMERUWUYGFM-UHFFFAOYSA-N 0 0 483.515 5.775 10 0 JKAERN O=C(c1cc2cc(C3(O)CCN(C(=O)C4CC4)CC3)ccc2o1)N1CCC[C@H](c2ccccc2)CC1 ZINC000014974685 526635483 /nfs/dbraw/zinc/63/54/83/526635483.db2.gz DDGCATYGWSLZBC-QFIPXVFZSA-N 0 0 486.612 5.063 10 0 JKAERN O=C(c1ccc(Cl)cc1Cl)[C@H](O[C@@]1(Cl)C=CC(c2ccccc2)=CC1)n1ccnc1 ZINC000039139752 526679964 /nfs/dbraw/zinc/67/99/64/526679964.db2.gz TYHHZBVZKDGCNN-GOTSBHOMSA-N 0 0 459.760 6.567 10 0 JKAERN O=C(c1cccc(N2CCNC2=O)c1)N(Cc1cccc(OCc2ccc(F)cc2)c1)C1CCCC1 ZINC000012454780 526767678 /nfs/dbraw/zinc/76/76/78/526767678.db2.gz MYKZNZVLRFDKCC-UHFFFAOYSA-N 0 0 487.575 5.519 10 0 JKAERN Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1F)C1CCN(C(=O)c2cc(C)cc(C)c2)CC1 ZINC000014885026 526803176 /nfs/dbraw/zinc/80/31/76/526803176.db2.gz OAZLOMROYAGYPR-HHHXNRCGSA-N 0 0 476.592 5.580 10 0 JKAERN O=C(Nc1ccc(Br)cc1F)c1sc(=S)n2c1[nH]c(=O)c1ccc(Cl)cc12 ZINC000033251364 527159661 /nfs/dbraw/zinc/15/96/61/527159661.db2.gz FOBMNLVVWNSAQP-UHFFFAOYSA-N 0 0 484.759 5.791 10 0 JKAERN O=C(Nc1ccc(N2CCOCC2)cc1)c1cccc(Oc2ccnc(-c3ccc(F)cc3)n2)c1 ZINC000033139115 527229501 /nfs/dbraw/zinc/22/95/01/527229501.db2.gz NESYNVIJLJWMID-UHFFFAOYSA-N 0 0 470.504 5.164 10 0 JKAERN O=S(=O)(c1cccc2cccnc21)N1CCC(c2ncncc2-c2cccc(C(F)(F)F)c2)CC1 ZINC000014882288 527286230 /nfs/dbraw/zinc/28/62/30/527286230.db2.gz FGXAVFDGGQREBV-UHFFFAOYSA-N 0 0 498.530 5.279 10 0 JKAERN O=C(Cn1c2c(-c3cccc(Cl)c3)sc(=S)n2c2ccccc2c1=O)Nc1ccccc1F ZINC000020378730 527357808 /nfs/dbraw/zinc/35/78/08/527357808.db2.gz RWORYGRQDSTJGC-UHFFFAOYSA-N 0 0 495.988 6.143 10 0 JKAERN O=c1c2ccccc2n2c(=S)sc(-c3ccccc3)c2n1Cc1c(F)cccc1Cl ZINC000020378542 527464120 /nfs/dbraw/zinc/46/41/20/527464120.db2.gz QESKTYRXBYENIF-UHFFFAOYSA-N 0 0 452.963 6.553 10 0 JKAERN Cc1nn(C(=O)Nc2ccc(Cl)cc2Cl)c(C)c1Cc1csc2ccc(Cl)cc12 ZINC000008648605 527573682 /nfs/dbraw/zinc/57/36/82/527573682.db2.gz ROQVASPMNJSCOK-UHFFFAOYSA-N 0 0 464.805 7.346 10 0 JKAERN O=C(NCC1CCN(c2nc(Cc3ccc(F)cc3)ns2)CC1)c1cccc2ccccc21 ZINC000033631086 527610931 /nfs/dbraw/zinc/61/09/31/527610931.db2.gz XTKNHNOHQWMREU-UHFFFAOYSA-N 0 0 460.578 5.068 10 0 JKAERN FC(F)(F)c1onc2c1CCC/C2=C\c1ccc(/C=C2\CCCc3c2noc3C(F)(F)F)cc1 ZINC000043463909 527691697 /nfs/dbraw/zinc/69/16/97/527691697.db2.gz CPHHGFQQAPAORC-JOBJLJCHSA-N 0 0 480.408 7.454 10 0 JKAERN CC1(C)C[C@@H]2C3=CC[C@H]4[C@@](C)(CC[C@H]5[C@@](C)(CO)[C@@H](O)CC[C@@]45C)[C@]3(C)CC[C@@]2(C)[C@@H](O)C1 ZINC000247952264 574420714 /nfs/dbraw/zinc/42/07/14/574420714.db2.gz YOQAQNKGFOLRGT-GXRJCDKZSA-N 0 0 458.727 6.112 10 0 endogenous,in-man JKAERN O=C(C[C@H](O)c1cccn(-c2ccccc2)c1=S)c1cc2cc(Br)ccc2oc1=O ZINC000000623188 553712271 /nfs/dbraw/zinc/71/22/71/553712271.db2.gz NHMGBFQGSOSEKZ-IBGZPJMESA-N 0 0 482.355 5.382 10 0 JKAERN Cc1ccc(NC(=O)Nc2ccc(N3CCc4ccccc4C3)c(C(=O)N3CCCC3)c2)c(C)c1 ZINC000000735961 553776065 /nfs/dbraw/zinc/77/60/65/553776065.db2.gz AJMXZVGIFCROOW-UHFFFAOYSA-N 0 0 468.601 5.746 10 0 JKAERN Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)CN(C)C(=O)Nc2ccc(C)c(C)c2)c(C)c1 ZINC000000739107 553776567 /nfs/dbraw/zinc/77/65/67/553776567.db2.gz NJAKGMBIUXDAOH-UHFFFAOYSA-N 0 0 461.610 5.506 10 0 JKAERN CCCCOc1ccc(C(=O)c2ccc(I)cc2)cc1OCCCC ZINC000003048074 554424000 /nfs/dbraw/zinc/42/40/00/554424000.db2.gz JXRICGOJXRUWPI-UHFFFAOYSA-N 0 0 452.332 5.880 10 0 JKAERN Cc1ccc(N2CC(=O)N(c3ccc(C)c(N4C(=O)CN(c5ccc(C)c(C)c5)C4=O)c3)C2=O)cc1C ZINC000003143003 554426735 /nfs/dbraw/zinc/42/67/35/554426735.db2.gz DMIFSCDIOHEFEH-UHFFFAOYSA-N 0 0 496.567 5.175 10 0 JKAERN Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(=O)[nH]c(SCCC(C)C)nc3n2)cc1 ZINC000004793296 554480385 /nfs/dbraw/zinc/48/03/85/554480385.db2.gz JPOTWRZSLFHJDG-UHFFFAOYSA-N 0 0 450.007 6.752 10 0 JKAERN Cc1ccc([C@H]2C3=C(N=c4s/c(=C/c5c[nH]c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1 ZINC000008757187 554659734 /nfs/dbraw/zinc/65/97/34/554659734.db2.gz UHHIPNYCDVXEKQ-LCQSEVKBSA-N 0 0 473.601 5.108 10 0 JKAERN O=C1C[C@H](c2nc3ccccc3n2Cc2ccccc2F)CN1c1cccc(C(F)(F)F)c1 ZINC000008871502 554767185 /nfs/dbraw/zinc/76/71/85/554767185.db2.gz SQMAFEVBGJHTPZ-KRWDZBQOSA-N 0 0 453.439 5.763 10 0 JKAERN COc1ccc(C(O)(C(=O)OC(c2ccccc2)c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000008952270 554835772 /nfs/dbraw/zinc/83/57/72/554835772.db2.gz AHLHSOZJUUFVFB-UHFFFAOYSA-N 0 0 454.522 5.273 10 0 JKAERN Cc1nnc(Sc2nc(-c3ccccc3)nc(Sc3nnc(C)s3)c2-c2ccccc2)s1 ZINC000008952286 554835776 /nfs/dbraw/zinc/83/57/76/554835776.db2.gz WSGJDBLFZGBSSS-UHFFFAOYSA-N 0 0 492.680 6.433 10 0 JKAERN CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OCCCC)c(Cl)c3Cl)CC2)CC1 ZINC000008952405 554836137 /nfs/dbraw/zinc/83/61/37/554836137.db2.gz WNWLHPOWJDXNIR-UHFFFAOYSA-N 0 0 497.547 9.271 10 0 JKAERN O=C(COc1ccccc1N1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(-c2ccccc2)cc1 ZINC000009371514 555133474 /nfs/dbraw/zinc/13/34/74/555133474.db2.gz HNQNLJFONATHGQ-STPMEKMUSA-N 0 0 451.522 5.151 10 0 JKAERN CCc1cccc(NC(=O)[C@@H]2c3ccccc3C(=O)N(CCOC)[C@H]2c2c[nH]c3ccccc32)c1 ZINC000009603083 555429170 /nfs/dbraw/zinc/42/91/70/555429170.db2.gz ZSXIJMZHIWPZQP-SXOMAYOGSA-N 0 0 467.569 5.296 10 0 JKAERN CC(C)(C)C(=O)CSc1nc2cc(C(=O)NCc3ccccc3)ccc2c(=O)n1-c1ccccc1 ZINC000009775341 555492387 /nfs/dbraw/zinc/49/23/87/555492387.db2.gz ORQHBKAVVAMNEJ-UHFFFAOYSA-N 0 0 485.609 5.023 10 0 JKAERN COc1cc2c(cc1OC)[C@@H](C(=O)Nc1ccc(C)cc1Cl)[C@@H](c1ccccc1F)N(C)C2=O ZINC000009776854 555495293 /nfs/dbraw/zinc/49/52/93/555495293.db2.gz HHMXVCHEUBCNQM-DNQXCXABSA-N 0 0 482.939 5.354 10 0 JKAERN COc1ccc([C@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(C)cc3)cs2)cc1OC ZINC000013590139 555524435 /nfs/dbraw/zinc/52/44/35/555524435.db2.gz FZWYDBQSUMRKSZ-OAQYLSRUSA-N 0 0 461.612 6.553 10 0 JKAERN COc1ccc([C@@H]2CC(c3cccs3)=NN2c2nc(-c3ccc(C)cc3)cs2)cc1OC ZINC000013590138 555524568 /nfs/dbraw/zinc/52/45/68/555524568.db2.gz FZWYDBQSUMRKSZ-NRFANRHFSA-N 0 0 461.612 6.553 10 0 JKAERN C[C@@H]1CCC[C@@H](NC(=O)[C@]2(O)c3ccccc3NC(=O)N2c2ccc(Cl)c(Cl)c2)[C@@H]1C ZINC000009836160 555541423 /nfs/dbraw/zinc/54/14/23/555541423.db2.gz HZIMLPBPKUYGTR-UOPMXTKVSA-N 0 0 462.377 5.132 10 0 JKAERN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccc(Cl)c(Cl)c1 ZINC000009836159 555541437 /nfs/dbraw/zinc/54/14/37/555541437.db2.gz HZIMLPBPKUYGTR-WTKDAVDTSA-N 0 0 462.377 5.132 10 0 JKAERN CCOc1cccc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OCc1ccccc1F ZINC000013730034 555602873 /nfs/dbraw/zinc/60/28/73/555602873.db2.gz UVKZHPVBOYCRJZ-DEOSSOPVSA-N 0 0 462.521 5.070 10 0 JKAERN CCOc1cccc(C[NH2+][C@@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OCc1ccc(Cl)cc1 ZINC000013730258 555603110 /nfs/dbraw/zinc/60/31/10/555603110.db2.gz RZWLVYYYWNNENW-DEOSSOPVSA-N 0 0 478.976 5.585 10 0 JKAERN CCOc1cccc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)c1OCc1ccc(Cl)cc1Cl ZINC000013730103 555603202 /nfs/dbraw/zinc/60/32/02/555603202.db2.gz QWOXBOQVVWBIJX-UHFFFAOYSA-N 0 0 460.357 5.959 10 0 JKAERN O=C([O-])c1ccc(C[NH2+]Cc2ccc(-c3ccc(Br)cc3Br)o2)cc1 ZINC000013730722 555603406 /nfs/dbraw/zinc/60/34/06/555603406.db2.gz IROWJPGCTBVSJV-UHFFFAOYSA-N 0 0 465.141 5.460 10 0 JKAERN N=C1S/C(=C\c2cn(-c3ccccc3)nc2C23CC4CC(CC(C4)C2)C3)C(=O)N1c1nccs1 ZINC000020077023 555628891 /nfs/dbraw/zinc/62/88/91/555628891.db2.gz RJAYBDJNRVLPKJ-JJOKMTOWSA-N 0 0 487.654 5.852 10 0 JKAERN CCOc1ccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(Cl)c(Cl)c2)cc1 ZINC000020176456 555682246 /nfs/dbraw/zinc/68/22/46/555682246.db2.gz UCEPCYAMQRRCLR-UHFFFAOYSA-N 0 0 482.477 5.313 10 0 JKAERN CCOc1ccc(CN(Cc2cccnc2)C(=S)Nc2cc(Cl)ccc2C(F)(F)F)cc1 ZINC000020176467 555682251 /nfs/dbraw/zinc/68/22/51/555682251.db2.gz SFZIHODHBSVTPL-UHFFFAOYSA-N 0 0 479.955 6.552 10 0 JKAERN O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000010315674 555682302 /nfs/dbraw/zinc/68/23/02/555682302.db2.gz GXCQWZCHQFYGTF-RUZDIDTESA-N 0 0 492.406 6.263 10 0 JKAERN CCOc1ccc(CCNC(=S)N(Cc2c(F)cccc2Cl)C[C@@H]2CCCO2)cc1OCC ZINC000020177346 555683066 /nfs/dbraw/zinc/68/30/66/555683066.db2.gz ZOWZFXHBVJQXTK-IBGZPJMESA-N 0 0 495.060 5.375 10 0 JKAERN C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@@]2=O ZINC000020242457 555739005 /nfs/dbraw/zinc/73/90/05/555739005.db2.gz UIDFIXWVVHSOBD-STQSFFJQSA-N 0 0 476.573 5.167 10 0 JKAERN COc1ccc(CN(C[C@@H]2CCCO2)C(=S)Nc2ccccc2C(F)(F)F)cc1OC ZINC000020259071 555744753 /nfs/dbraw/zinc/74/47/53/555744753.db2.gz JPYTVNUGLIKSRR-INIZCTEOSA-N 0 0 454.514 5.101 10 0 JKAERN Cc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2ccccc2Cl)cc1Cl ZINC000020395400 555787379 /nfs/dbraw/zinc/78/73/79/555787379.db2.gz GGYFKILIIFUVNW-UHFFFAOYSA-N 0 0 452.451 5.223 10 0 JKAERN COc1ccccc1NC(=O)c1c2c(sc1NC(=O)c1cccc(C)c1)C[C@H](C(C)(C)C)CC2 ZINC000020408006 555787791 /nfs/dbraw/zinc/78/77/91/555787791.db2.gz KGNWGNYRHZANJX-LJQANCHMSA-N 0 0 476.642 6.721 10 0 JKAERN Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2C[C@@H](C)O[C@@H](C)C2)CC[C@H](C(C)(C)C)C3)c1 ZINC000020407996 555787826 /nfs/dbraw/zinc/78/78/26/555787826.db2.gz NYZMMEHGWOEGPQ-NSHGMRRFSA-N 0 0 468.663 5.709 10 0 JKAERN Clc1cccc(C(Sc2nnn(-c3ccccc3)n2)(c2ccccc2)c2ccccc2)c1 ZINC000020509445 555792374 /nfs/dbraw/zinc/79/23/74/555792374.db2.gz XXXRFVMRSDKXNR-UHFFFAOYSA-N 0 0 454.986 6.400 10 0 JKAERN c1ccc(-c2nc(-c3cccc4ccccc43)[nH]c2-c2ccc3c(c2)sc2ccccc23)cc1 ZINC000020530223 555796994 /nfs/dbraw/zinc/79/69/94/555796994.db2.gz SUDSRWUVDYWRGS-UHFFFAOYSA-N 0 0 452.582 8.932 10 0 JKAERN O=C(CSCc1ccc(Cl)cc1Cl)Nc1cccc(-c2nc3ccccc3c(=O)o2)c1 ZINC000020533769 555805615 /nfs/dbraw/zinc/80/56/15/555805615.db2.gz TUISWDIPOCDERD-UHFFFAOYSA-N 0 0 471.365 6.034 10 0 JKAERN O=C(c1ccc(C(=O)N2c3ccccc3[C@@H]3C=CC=C[C@@H]32)cc1)n1c2ccccc2c2ccccc21 ZINC000020533924 555805780 /nfs/dbraw/zinc/80/57/80/555805780.db2.gz HRICFFMEUXTBOV-HOFKKMOUSA-N 0 0 466.540 6.722 10 0 JKAERN Brc1ccc(-c2nc(-c3ccccn3)[nH]c2-c2ccc(Br)cc2)cc1 ZINC000020534484 555806335 /nfs/dbraw/zinc/80/63/35/555806335.db2.gz YDEISSSOUSERTO-UHFFFAOYSA-N 0 0 455.153 6.331 10 0 JKAERN COCCCN(Cc1cc2cc3c(cc2nc1-c1cccs1)OCO3)C(=O)CC1CCCC1 ZINC000011787054 555821088 /nfs/dbraw/zinc/82/10/88/555821088.db2.gz XFLRMSJSPKNBDI-UHFFFAOYSA-N 0 0 466.603 5.637 10 0 JKAERN CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(C(=O)C2(C)CCCCC2)CC1 ZINC000011814014 555829267 /nfs/dbraw/zinc/82/92/67/555829267.db2.gz CLHHKSLMWJFURY-QHCPKHFHSA-N 0 0 470.654 5.780 10 0 JKAERN COc1ccc(NC(=O)c2cc3cc(C4(O)CCN(Cc5ccc(F)cc5F)CC4)ccc3o2)cc1 ZINC000015001468 555846552 /nfs/dbraw/zinc/84/65/52/555846552.db2.gz FGIIGZDOMLCHGS-UHFFFAOYSA-N 0 0 492.522 5.456 10 0 JKAERN O=C(Cc1ccc(F)cc1)N(Cc1cccc(OCCc2ccccc2F)c1)C[C@@H]1CCCO1 ZINC000011872108 555847595 /nfs/dbraw/zinc/84/75/95/555847595.db2.gz RWJOWFNKFASQGP-SANMLTNESA-N 0 0 465.540 5.337 10 0 JKAERN Cn1c([C@@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NC3(c4ccccc4)CC3)c21 ZINC000011911584 555859368 /nfs/dbraw/zinc/85/93/68/555859368.db2.gz TYAJTZIUMTYHTR-DEOSSOPVSA-N 0 0 486.616 5.363 10 0 JKAERN CC(C)c1nc(N)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1 ZINC000022053752 555867020 /nfs/dbraw/zinc/86/70/20/555867020.db2.gz PZPGHZIIKGSBAR-OKLSWEBGSA-N 0 0 485.600 5.644 10 0 in-vitro JKAERN CCS[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000022059218 555867697 /nfs/dbraw/zinc/86/76/97/555867697.db2.gz RZVKVTBAQRMTEH-MEGPWYFRSA-N 0 0 478.654 6.241 10 0 in-vitro JKAERN Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)CCCc2cccs2)CC1 ZINC000011969691 555873357 /nfs/dbraw/zinc/87/33/57/555873357.db2.gz GZSNISIYSAHJMW-UHFFFAOYSA-N 0 0 482.653 6.304 10 0 JKAERN O=C(c1cc(C(=O)c2ccc3ccccc3c2)n2ccc(C(=O)c3ccccc3)cc12)c1ccccc1 ZINC000015227697 555887613 /nfs/dbraw/zinc/88/76/13/555887613.db2.gz SONUWKNSOARYOT-UHFFFAOYSA-N 0 0 479.535 6.786 10 0 JKAERN Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2cc(Cl)ccc2F)CC1 ZINC000012040380 555892868 /nfs/dbraw/zinc/89/28/68/555892868.db2.gz VMOFPFOAWCSBHT-UHFFFAOYSA-N 0 0 486.978 6.326 10 0 JKAERN CCC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(Cl)cc2nc1-c1ccccc1OC ZINC000012152954 555927259 /nfs/dbraw/zinc/92/72/59/555927259.db2.gz JQSWWYIEVVAVEI-UHFFFAOYSA-N 0 0 488.971 6.231 10 0 JKAERN Cc1ccccc1-c1cc2c(c(O[C@@H]3CCOC3)c1)OCCN(C(=O)c1ccc3ccccc3n1)C2 ZINC000012193091 555939760 /nfs/dbraw/zinc/93/97/60/555939760.db2.gz MSDBNIIWVLOVIL-XMMPIXPASA-N 0 0 480.564 5.413 10 0 JKAERN COc1ccc([C@@H](CC(=O)Nc2ccc(Br)cc2F)N2Cc3ccccc3C2=O)cc1 ZINC000015720928 555955237 /nfs/dbraw/zinc/95/52/37/555955237.db2.gz LYOOYTLQALCQKH-JOCHJYFZSA-N 0 0 483.337 5.323 10 0 JKAERN Cc1c(C)n(-c2cccc(F)c2)c2ncn(CCC(=O)Nc3ccc(Br)cc3C)c(=O)c12 ZINC000015863295 556037523 /nfs/dbraw/zinc/03/75/23/556037523.db2.gz BGVYMFLVMOYKAF-UHFFFAOYSA-N 0 0 497.368 5.043 10 0 JKAERN CCc1ccc(C(=O)N2CCc3c4cc(OC)ccc4[nH]c3[C@H]2[C@@H](C)Cc2ccc3c(c2)OCO3)cc1 ZINC000025155540 556196481 /nfs/dbraw/zinc/19/64/81/556196481.db2.gz FIVYLQKOTLOWCW-WWOZWPLTSA-N 0 0 496.607 6.086 10 0 JKAERN CC(C)(C)[C@@H]1CC[C@H]2OCCOCCO[C@@H]3CC[C@@H](C(C)(C)C)C[C@@H]3OCCOCCO[C@@H]2C1 ZINC000027439605 556278297 /nfs/dbraw/zinc/27/82/97/556278297.db2.gz SHJRQDXUSZYABF-JVIQZWCRSA-N 0 0 484.718 5.266 10 0 JKAERN CC(C)(C)c1ccc2c(c1)[C@@H]1c3ccc(C(C)(C)C)cc3[C@H]2[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000027439721 556278403 /nfs/dbraw/zinc/27/84/03/556278403.db2.gz BFZFCKFTAADMPF-LAJGZZDBSA-N 0 0 498.066 7.332 10 0 JKAERN O=C(Nn1c(=O)c2ccccc2nc1C1CCCCC1)c1cc(Br)ccc1Cl ZINC000027528065 556289901 /nfs/dbraw/zinc/28/99/01/556289901.db2.gz ATPQLKGWECMKRV-UHFFFAOYSA-N 0 0 460.759 5.244 10 0 JKAERN COc1ccc(C2(c3ccc(OC)cc3)C=Cc3c4c(c5ccccc5c3O2)-c2ccccc2C4=O)cc1 ZINC000027528066 556290063 /nfs/dbraw/zinc/29/00/63/556290063.db2.gz KKMFHJJUPGMSSM-UHFFFAOYSA-N 0 0 496.562 7.418 10 0 JKAERN C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C ZINC000028646804 556338894 /nfs/dbraw/zinc/33/88/94/556338894.db2.gz BKRIPHYESIGPJC-FACDIJBUSA-N 0 0 460.743 6.335 10 0 biogenic JKAERN C[C@H](CC[C@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CCC(=O)C4(C)C ZINC000028646915 556338932 /nfs/dbraw/zinc/33/89/32/556338932.db2.gz JCGYBQRUVSZLCH-WHJNJKSNSA-N 0 0 458.727 6.543 10 0 JKAERN CCCO[C@@H]1[C@@H](O)[C@H](OCC)O[C@@H]1[C@@H](COCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1 ZINC000031291738 556395575 /nfs/dbraw/zinc/39/55/75/556395575.db2.gz UOYOWSGCMGEQHC-FXEFVXDJSA-N 0 0 499.431 5.013 10 0 in-man JKAERN O=C1N(C2CCCCC2)C[C@]2(Cc3ccccc3)c3ccccc3N(Cc3ccccc3)[C@@]12O ZINC000032106219 556417842 /nfs/dbraw/zinc/41/78/42/556417842.db2.gz VHMQGRSINLFOFD-LOYHVIPDSA-N 0 0 452.598 5.051 10 0 JKAERN CC1(C)O[C@H]2[C@@H](O[C@H]([C@@H](COCc3ccccc3)OCc3ccccc3)[C@@H]2OCc2ccccc2)O1 ZINC000032106929 556418263 /nfs/dbraw/zinc/41/82/63/556418263.db2.gz RNPMTPOOMRPILB-RQKPWJHBSA-N 0 0 490.596 5.250 10 0 JKAERN O=C(CN1C(=O)S/C(=C\c2ccc(-c3ccc(Cl)cc3Cl)o2)C1=O)Nc1ccccc1F ZINC000001166810 562919829 /nfs/dbraw/zinc/91/98/29/562919829.db2.gz CPRAYFHHYLVQNR-GRSHGNNSSA-N 0 0 491.327 6.068 10 0 JKAERN CC(C)=CCc1cc([C@@H]2CC(=O)c3ccc(O)c(CC=C(C)C)c3O2)cc(CC=C(C)C)c1O ZINC000004097753 562932349 /nfs/dbraw/zinc/93/23/49/562932349.db2.gz IORSRBKNYXPSDO-NDEPHWFRSA-N 0 0 460.614 7.330 10 0 biogenic,in-vitro JKAERN Cc1oc(-c2ccccc2)nc1CN1c2ccc(Cl)cc2C(c2ccccc2F)=N[C@@H](C)C1=O ZINC000008690993 562954008 /nfs/dbraw/zinc/95/40/08/562954008.db2.gz TXJQAEGIEDWXFX-INIZCTEOSA-N 0 0 473.935 6.215 10 0 JKAERN COc1ccc(-c2nc3cc(Oc4ccc5[nH]c(-c6ccc(OC)cc6)nc5c4)ccc3[nH]2)cc1 ZINC000009694166 562956774 /nfs/dbraw/zinc/95/67/74/562956774.db2.gz FYFHUGXVOKBDPB-UHFFFAOYSA-N 0 0 462.509 6.583 10 0 JKAERN Cc1ccc2nc(-c3ccc(NC(=O)[C@H]4CCCN(S(=O)(=O)c5cccs5)C4)cc3)sc2c1 ZINC000010752366 562957248 /nfs/dbraw/zinc/95/72/48/562957248.db2.gz ZSRPHOWZPKMZJN-SFHVURJKSA-N 0 0 497.667 5.373 10 0 JKAERN Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4cccc(N(C)C)c4)c(C)o3)c2)s1 ZINC000011785844 562957680 /nfs/dbraw/zinc/95/76/80/562957680.db2.gz ATBZKOUBAVYXQB-UHFFFAOYSA-N 0 0 474.586 5.268 10 0 JKAERN Cc1ccc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4ccc5ccccc5n4)c(C)o3)c2)s1 ZINC000011881684 562957860 /nfs/dbraw/zinc/95/78/60/562957860.db2.gz FKGWUEUSUQDUEH-UHFFFAOYSA-N 0 0 482.565 5.750 10 0 JKAERN Cc1[nH]c2ccc(C(=O)N3CCC[C@H](c4nc(SCc5ccccn5)ncc4C)C3)cc2c1C ZINC000012030266 562958754 /nfs/dbraw/zinc/95/87/54/562958754.db2.gz QMNNEBSPJRCEJS-NRFANRHFSA-N 0 0 471.630 5.590 10 0 JKAERN Cc1[nH]c2ccc(C(=O)N3CCC[C@@H](c4nc(SCc5ccccn5)ncc4C)C3)cc2c1C ZINC000012030263 562958817 /nfs/dbraw/zinc/95/88/17/562958817.db2.gz QMNNEBSPJRCEJS-OAQYLSRUSA-N 0 0 471.630 5.590 10 0 JKAERN O=C(CSc1nnc(-c2cc3ccccc3cc2O)n1Cc1ccco1)c1ccc(F)cc1 ZINC000012467980 562960108 /nfs/dbraw/zinc/96/01/08/562960108.db2.gz RQDYORNDFITGBU-UHFFFAOYSA-N 0 0 459.502 5.559 10 0 aggregator JKAERN O=C(Nc1ccc(Br)cc1)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000013676241 562983342 /nfs/dbraw/zinc/98/33/42/562983342.db2.gz OCTCUNGVDUMZHF-UHFFFAOYSA-N 0 0 450.163 6.667 10 0 JKAERN Brc1cc(Br)c2c(c1)Oc1cc(Br)c(Br)cc1O2 ZINC000013776256 562990912 /nfs/dbraw/zinc/99/09/12/562990912.db2.gz DKKJDGGGXMTZKQ-UHFFFAOYSA-N 0 0 499.778 6.635 10 0 JKAERN O=C(NC(=S)Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000013981817 563005264 /nfs/dbraw/zinc/00/52/64/563005264.db2.gz VFFXUCXUGNMFGM-UHFFFAOYSA-N 0 0 487.606 5.281 10 0 JKAERN O=C(Nc1ccc(S(=O)(=O)NCCc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000013981750 563005288 /nfs/dbraw/zinc/00/52/88/563005288.db2.gz FLEWHSXRKCTOBS-UHFFFAOYSA-N 0 0 456.567 5.127 10 0 JKAERN Cc1cc(C[N@H+](CC(=O)Nc2ccc(Cl)cc2Cl)C2CCCCC2)ccc1OCC(=O)[O-] ZINC000013985145 563005345 /nfs/dbraw/zinc/00/53/45/563005345.db2.gz YAVTYPZLGGLRSG-UHFFFAOYSA-N 0 0 479.404 5.539 10 0 JKAERN COc1cccc([C@@H]2SC(c3ccc(Cl)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC ZINC000014972810 563009942 /nfs/dbraw/zinc/00/99/42/563009942.db2.gz LORGBPUOJISMFM-QHCPKHFHSA-N 0 0 492.906 6.024 10 0 JKAERN COc1ccc2c(c1)c(CC(=O)OCCc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000014979657 563011054 /nfs/dbraw/zinc/01/10/54/563011054.db2.gz XRJVZMRDYPBOSS-UHFFFAOYSA-N 0 0 461.945 5.629 10 0 JKAERN COc1ccc2c(c1)c(CC(=O)Oc1ccccc1SC)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000014979649 563011098 /nfs/dbraw/zinc/01/10/98/563011098.db2.gz MLKSGXKAXCYKFO-UHFFFAOYSA-N 0 0 479.985 6.170 10 0 JKAERN Brc1ccc(SCc2cccc(CSc3ccc(Br)cc3)n2)cc1 ZINC000026289708 563025711 /nfs/dbraw/zinc/02/57/11/563025711.db2.gz VOMALDBEPPVNNS-UHFFFAOYSA-N 0 0 481.278 7.191 10 0 JKAERN CCOP(=O)(OCC)C(C[C@H](C(=O)OC)c1ccccc1)P(=O)(OCC)OCC ZINC000027518353 563044611 /nfs/dbraw/zinc/04/46/11/563044611.db2.gz XANBWKKRVKIYDU-KRWDZBQOSA-N 0 0 450.405 5.192 10 0 JKAERN Cc1cccc(C)c1-c1cc(C)c2nc(Nc3cccc(OCCN4CCOCC4)c3)nnc2c1 ZINC000028702850 563074735 /nfs/dbraw/zinc/07/47/35/563074735.db2.gz AZIYGIKNDRBMHC-UHFFFAOYSA-N 0 0 469.589 5.072 10 0 JKAERN C[C@@]12CC[C@@H]([C@@]3(C)CCCC(C)(C)O3)[C@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000028769049 563079029 /nfs/dbraw/zinc/07/90/29/563079029.db2.gz PVLHOJXLNBFHDX-XJARAYKRSA-N 0 0 460.743 6.741 10 0 JKAERN CO/C(=C/C(=O)N(C)[C@@H](Cc1ccccc1)c1nccs1)C[C@H](C)C(Cl)(Cl)Cl ZINC000030729526 563107810 /nfs/dbraw/zinc/10/78/10/563107810.db2.gz UGNRFJOMRFTXSQ-ITRHSTPOSA-N 0 0 461.842 5.812 10 0 in-vitro JKAERN CC[C@H](C)C[C@@H](C)/C=C(\C)[C@@H]1O[C@H](c2c(O)c(-c3ccc(O)cc3)cn(C)c2=O)CC[C@H]1C ZINC000033955770 563111423 /nfs/dbraw/zinc/11/14/23/563111423.db2.gz FVYDVAOTXPELMH-SPRAOHHPSA-N 0 0 453.623 6.338 10 0 biogenic JKAERN COc1ccc(C2=N[C@H](c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N2)c(OC(C)C)c1 ZINC000034376946 563113382 /nfs/dbraw/zinc/11/33/82/563113382.db2.gz YRGSRFXZNYCJNK-DNQXCXABSA-N 0 0 455.385 6.622 10 0 JKAERN Cc1cc(/C=C2/SC(=Nc3ccccc3)N(C3CCCC3)C2=O)c(C)n1-c1ccc(Cl)cc1 ZINC000036076647 563121912 /nfs/dbraw/zinc/12/19/12/563121912.db2.gz DHRLFEJASBKCIX-DFLSCLMCSA-N 0 0 476.045 7.294 10 0 JKAERN O=C(CCc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC[C@@H](c4ccccc4)C3)ccc2c1 ZINC000036351851 563127052 /nfs/dbraw/zinc/12/70/52/563127052.db2.gz BYTPBLLHHBOSEQ-HSZRJFAPSA-N 0 0 489.541 6.819 10 0 JKAERN O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cc(I)ccc1O ZINC000038348149 563133969 /nfs/dbraw/zinc/13/39/69/563133969.db2.gz IDHKPQMGFBRISI-UHFFFAOYSA-N 0 0 475.126 5.287 10 0 JKAERN COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=O)N(c3ccccc3)C2=O)cc1 ZINC000039824241 563136921 /nfs/dbraw/zinc/13/69/21/563136921.db2.gz SUBJUVJULGMCLA-KQWNVCNZSA-N 0 0 453.523 5.789 10 0 JKAERN Cc1cc(C(F)(F)F)nc(N2C(=O)CS[C@@H]2c2c(Br)cccc2Br)n1 ZINC000044430645 563172768 /nfs/dbraw/zinc/17/27/68/563172768.db2.gz MXDXPXDVTLJQTC-CYBMUJFWSA-N 0 0 497.134 5.107 10 0 JKAERN COc1ccccc1-c1cccc(Cn2cnc3ccc(C(=O)NCc4cccc(F)c4)cc32)c1 ZINC000058581024 563207730 /nfs/dbraw/zinc/20/77/30/563207730.db2.gz JOZITCZSNKWWPP-UHFFFAOYSA-N 0 0 465.528 5.829 10 0 JKAERN COc1ccc(-c2nnc(NC(=O)[C@H](NC(=O)Nc3ccc(Cl)cc3Cl)C(C)C)s2)cc1 ZINC000033560845 569627947 /nfs/dbraw/zinc/62/79/47/569627947.db2.gz ZHKWQURQBAJYAY-QGZVFWFLSA-N 0 0 494.404 5.305 10 0 JKAERN CC[C@@H](C)[C@H](NC(=O)Nc1cccc(F)c1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1 ZINC000033758181 569633763 /nfs/dbraw/zinc/63/37/63/569633763.db2.gz TVBRKBGFALEYOV-PXAZEXFGSA-N 0 0 461.950 5.173 10 0 JKAERN CCOc1ccc(-c2nc3c(s2)CN(C(=O)Nc2ccc(Br)c(C)c2)CC3)cc1 ZINC000064868032 569639930 /nfs/dbraw/zinc/63/99/30/569639930.db2.gz FUQGCOABOFORMF-UHFFFAOYSA-N 0 0 472.408 5.870 10 0 JKAERN O=C(/C=C/c1ccccc1)Nc1ccc(N2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nc1 ZINC000034667881 569640572 /nfs/dbraw/zinc/64/05/72/569640572.db2.gz XMBQDLKOODEHGX-MDWZMJQESA-N 0 0 466.507 5.075 10 0 JKAERN Cc1cccc(-n2nc(-c3cccs3)cc2C(=O)N2CCN(c3ccccc3Cl)CC2)c1 ZINC000034763288 569658129 /nfs/dbraw/zinc/65/81/29/569658129.db2.gz HKIOWZLDVMIGFA-UHFFFAOYSA-N 0 0 463.006 5.525 10 0 JKAERN CCCN(CC(=O)N1CCn2cccc2[C@@H]1c1ccc(C)cc1)C(=O)Nc1cccc(C)c1C ZINC000034799270 569661070 /nfs/dbraw/zinc/66/10/70/569661070.db2.gz SEJRVQBXPSSUGG-MHZLTWQESA-N 0 0 458.606 5.289 10 0 JKAERN COc1ccc(N2C(=O)CC[C@@H](C(=O)N[C@H]3CCC[C@H](C)[C@H]3C)[C@H]2c2ccc(F)cc2)cc1 ZINC000034858198 569667689 /nfs/dbraw/zinc/66/76/89/569667689.db2.gz SLTJKXSRYZXGAJ-RQCNGFAASA-N 0 0 452.570 5.260 10 0 JKAERN Cc1ccc(C(C)C)c(OCc2nc(C(=O)NCCCNC(=O)c3ccccc3C)cs2)c1 ZINC000034906028 569670734 /nfs/dbraw/zinc/67/07/34/569670734.db2.gz JLODOYPQJKRMEJ-UHFFFAOYSA-N 0 0 465.619 5.012 10 0 JKAERN CC1=C(C(=O)OCC(C)C)[C@H](c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)NC(=S)N1C ZINC000035352454 569681826 /nfs/dbraw/zinc/68/18/26/569681826.db2.gz XJDGBQMOYMGGCE-VTQJSVQUSA-N 0 0 495.689 5.176 10 0 JKAERN FC(F)(F)c1cc(N2N=N[C@H]3[C@@H]4C[C@@H]([C@H]5CCC[C@H]45)[C@]32N2CCOCC2)cc(C(F)(F)F)c1 ZINC000035613153 569705444 /nfs/dbraw/zinc/70/54/44/569705444.db2.gz SYYXOZXRKZQNOP-CFSBILQPSA-N 0 0 474.449 5.375 10 0 JKAERN OCCCCCCCCCSCCCCCCCCCSCCCC(F)(F)C(F)(F)F ZINC000077312240 569706023 /nfs/dbraw/zinc/70/60/23/569706023.db2.gz FWOFZCAHMYNSME-UHFFFAOYSA-N 0 0 494.720 8.884 10 0 in-vitro JKAERN CC(C)c1c(C(=O)N[C@H](Cc2ccccc2)c2ccccc2)cnc2cc(-c3ccccc3)nn21 ZINC000035707198 569707516 /nfs/dbraw/zinc/70/75/16/569707516.db2.gz ADHCYGPPKWXZDR-AREMUKBSSA-N 0 0 460.581 6.234 10 0 JKAERN O=C(Nc1ccc(N2CCc3ccccc3C2)c(C(=O)NC2CC2)c1)Nc1ccc(F)cc1F ZINC000035723129 569708218 /nfs/dbraw/zinc/70/82/18/569708218.db2.gz UPDNRPYLRQDNOJ-UHFFFAOYSA-N 0 0 462.500 5.064 10 0 JKAERN CC1CCN(c2ccc(NC(=O)Nc3cccc4ccccc43)cc2C(=O)NC[C@H]2CCCO2)CC1 ZINC000035723244 569708256 /nfs/dbraw/zinc/70/82/56/569708256.db2.gz VBSSBPUJKBIBJL-HSZRJFAPSA-N 0 0 486.616 5.629 10 0 JKAERN CC[C@H](C)[C@@H](NC(=O)Nc1cccc(OC)c1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1 ZINC000035725191 569708651 /nfs/dbraw/zinc/70/86/51/569708651.db2.gz GOSAOEULOCUYIR-SCLBCKFNSA-N 0 0 473.986 5.042 10 0 JKAERN CC[C@@H](C)NC(=O)c1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)ccc1N1CCc2ccccc2C1 ZINC000035728687 569708850 /nfs/dbraw/zinc/70/88/50/569708850.db2.gz AMPILDZNVKITHG-XMUSRXTASA-N 0 0 498.583 5.338 10 0 JKAERN Cc1ccc(-c2cc(C(=O)N(CCc3ccccc3)Cc3ccccc3)n(-c3cccc(Cl)c3)n2)o1 ZINC000035727538 569708906 /nfs/dbraw/zinc/70/89/06/569708906.db2.gz AVNMTPYSOZZOGD-UHFFFAOYSA-N 0 0 496.010 6.979 10 0 JKAERN COCCCN(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)C(=O)Nc1ccccc1F ZINC000035775200 569710989 /nfs/dbraw/zinc/71/09/89/569710989.db2.gz AOPFKJAPUNEULW-UHFFFAOYSA-N 0 0 487.572 5.126 10 0 JKAERN CCCCCCC(=O)Nc1ccc(-n2nc(OCC)nc2-c2ccc(Cl)c(Cl)c2)cc1 ZINC000035794196 569711173 /nfs/dbraw/zinc/71/11/73/569711173.db2.gz MLEDZPPRBDJTLV-UHFFFAOYSA-N 0 0 461.393 6.549 10 0 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/nfs/dbraw/zinc/80/41/59/518804159.db2.gz IZKMVHNIXSGXLI-KRWDZBQOSA-N 0 0 490.431 6.560 10 0 JKAERN CC(C)(C)OC(=O)N1CCC[C@@H](COc2nc3ccccc3n2Cc2cccc(Cl)c2)C1 ZINC000095085423 518805320 /nfs/dbraw/zinc/80/53/20/518805320.db2.gz JMMFWDBGFZYBFJ-LJQANCHMSA-N 0 0 455.986 5.764 10 0 JKAERN CC(C)C(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn32)CC1 ZINC000037384739 519472298 /nfs/dbraw/zinc/47/22/98/519472298.db2.gz OMIUSYMLGRMBPP-UHFFFAOYSA-N 0 0 473.020 5.622 10 0 JKAERN CC(C)N(CC(=O)N1CCn2cccc2[C@H]1c1cccc(F)c1)C(=O)c1ccc2ccccc2c1 ZINC000034878506 519636035 /nfs/dbraw/zinc/63/60/35/519636035.db2.gz UZRSKXATKVCXOE-MUUNZHRXSA-N 0 0 469.560 5.263 10 0 JKAERN CC(C)CN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)C(=O)[C@H]1C[C@H]1c1ccccc1 ZINC000016486307 519709937 /nfs/dbraw/zinc/70/99/37/519709937.db2.gz PKTBVTJUNWRVJA-VBOOUTDYSA-N 0 0 472.654 5.511 10 0 JKAERN CC(=O)Nc1ccc(NC(=O)CCc2c(C)nc3c(c(C)nn3-c3ccc(C)c(C)c3)c2C)cc1 ZINC000020437121 519722355 /nfs/dbraw/zinc/72/23/55/519722355.db2.gz SUXCWYNIYCEKSP-UHFFFAOYSA-N 0 0 469.589 5.492 10 0 JKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2/C(=C/[C@@H]3C4=C(CS3(=O)=O)CC[C@H](O)C4)CCC[C@]12C ZINC000026522818 519789800 /nfs/dbraw/zinc/78/98/00/519789800.db2.gz LYTLCKCMCADGOA-POTZVYJBSA-N 0 0 460.724 6.252 10 0 JKAERN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@H](O)c1ccccc1F ZINC000012506554 519803271 /nfs/dbraw/zinc/80/32/71/519803271.db2.gz BTMZUQIPLOYBMO-SHELMPPOSA-N 0 0 482.617 7.965 10 0 JKAERN CC(C)c1cc(N(C)Cc2ccccc2)nc(SCc2ccc(C(=O)NCc3cccnc3)o2)n1 ZINC000036049824 519832967 /nfs/dbraw/zinc/83/29/67/519832967.db2.gz OAMMVZOJPQABPJ-UHFFFAOYSA-N 0 0 487.629 5.447 10 0 JKAERN CC(C)c1ccc(NC(=O)NCCNc2nc(-c3ccc(Cl)cc3)nc3ccccc32)cc1 ZINC000037285063 519837497 /nfs/dbraw/zinc/83/74/97/519837497.db2.gz ZXNCGLDKDNQFOW-UHFFFAOYSA-N 0 0 459.981 6.307 10 0 JKAERN CCCC(=O)Nc1ccc([C@@H]2OC(=O)N(Cc3ccc(C)cc3)[C@@H]2C(=O)N[C@@H](C)c2ccccc2)cc1 ZINC000036216957 519878742 /nfs/dbraw/zinc/87/87/42/519878742.db2.gz DBJPDGDBNPXOGG-NUKCWJJBSA-N 0 0 499.611 5.673 10 0 JKAERN CCCCC/C=C\C/C=C\C[C@@H](C[C@@H]1OC(=O)[C@@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O ZINC000077301888 519917567 /nfs/dbraw/zinc/91/75/67/519917567.db2.gz OQMAKWGYQLJJIA-MJASSXQFSA-N 0 0 491.713 6.434 10 0 in-vitro JKAERN CC1(C)[C@H](C(=O)N[C@H](NC(=S)Nc2ccccc2)C(Cl)(Cl)Cl)[C@H]1C=C(Cl)Cl ZINC000034651269 520647115 /nfs/dbraw/zinc/64/71/15/520647115.db2.gz VSZJFUXOKDXDOF-SCDSUCTJSA-N 0 0 489.683 5.377 10 0 JKAERN CCOc1ccc(NC(=O)N2CCC[C@@H]2c2nc3cc(-c4ccc(OC)cc4)ccc3o2)cc1 ZINC000034908622 521085971 /nfs/dbraw/zinc/08/59/71/521085971.db2.gz BZVCMDUZNLWCSA-XMMPIXPASA-N 0 0 457.530 6.271 10 0 JKAERN CCOC(=O)c1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(Cl)ccc23)cc1 ZINC000033251327 521516996 /nfs/dbraw/zinc/51/69/96/521516996.db2.gz MWQIRPJVWJOUQX-UHFFFAOYSA-N 0 0 459.936 5.066 10 0 JKAERN COC(=O)c1c(NC(=O)C2CC2)c2cc(NC/C(C)=C/c3ccco3)cnc2n1Cc1ccccc1 ZINC000014543110 521763970 /nfs/dbraw/zinc/76/39/70/521763970.db2.gz QIYXVBVPAGCOFW-QGOAFFKASA-N 0 0 484.556 5.328 10 0 JKAERN COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccccc3C)cnc2n1Cc1ccco1 ZINC000014742104 521769604 /nfs/dbraw/zinc/76/96/04/521769604.db2.gz CFDNFKAZISDIGU-UHFFFAOYSA-N 0 0 494.551 5.637 10 0 JKAERN COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc(C)cc3)cnc2n1C[C@@H]1CCCO1 ZINC000014745615 521769743 /nfs/dbraw/zinc/76/97/43/521769743.db2.gz HRXDCIWCDIEWFE-QHCPKHFHSA-N 0 0 498.583 5.175 10 0 JKAERN CCc1ccccc1NC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12 ZINC000033251466 521909372 /nfs/dbraw/zinc/90/93/72/521909372.db2.gz XJLFALCHIKJROZ-UHFFFAOYSA-N 0 0 460.378 5.561 10 0 JKAERN CN(C)c1ccc(-c2ccc3oc([C@H]4CCCN4C(=O)c4ccc5c(c4)OCO5)nc3c2)cc1 ZINC000034908315 522124033 /nfs/dbraw/zinc/12/40/33/522124033.db2.gz JHYDHTIDJVQPQL-JOCHJYFZSA-N 0 0 455.514 5.267 10 0 JKAERN COc1cc(C)ccc1Oc1cnn(C)c(=O)c1Nc1cccc(C(=O)N[C@@H](C)c2ccccc2)c1 ZINC000036073189 522280546 /nfs/dbraw/zinc/28/05/46/522280546.db2.gz ZDBYGQBHUYNJTM-IBGZPJMESA-N 0 0 484.556 5.124 10 0 JKAERN COc1cc(OC)c(OC)cc1/C=C/c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1 ZINC000009489871 522818607 /nfs/dbraw/zinc/81/86/07/522818607.db2.gz WICJOBHIQFECBB-DHZHZOJOSA-N 0 0 466.896 5.374 10 0 JKAERN COc1ccc(-c2nc3cc(F)ccc3n2C2CCN(C(=O)c3ccccc3F)CC2)cc1OC ZINC000012246049 523229793 /nfs/dbraw/zinc/22/97/93/523229793.db2.gz ZBHIVVAUCGWXPE-UHFFFAOYSA-N 0 0 477.511 5.476 10 0 JKAERN COCCCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C(=O)[C@H]1C[C@H]1c1ccccc1 ZINC000033629894 523234450 /nfs/dbraw/zinc/23/44/50/523234450.db2.gz HUZOUDYZZRAUFE-SVBPBHIXSA-N 0 0 490.669 5.254 10 0 JKAERN COCCCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C(=O)[C@@H]1C[C@H]1c1ccccc1 ZINC000033629893 523235138 /nfs/dbraw/zinc/23/51/38/523235138.db2.gz HUZOUDYZZRAUFE-RRPNLBNLSA-N 0 0 490.669 5.254 10 0 JKAERN CN(Cc1ccco1)C(=O)c1csc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)n1 ZINC000034717128 523432846 /nfs/dbraw/zinc/43/28/46/523432846.db2.gz JXTURTZPNVGJNJ-UHFFFAOYSA-N 0 0 472.488 6.273 10 0 JKAERN CC[C@H](C)NC(=O)Cn1c2c(-c3cccc(Cl)c3)sc(=S)n2c2ccccc2c1=O ZINC000021658208 523977154 /nfs/dbraw/zinc/97/71/54/523977154.db2.gz PTMOKVWCKDSIJK-ZDUSSCGKSA-N 0 0 458.008 5.280 10 0 JKAERN COc1ccc(CN(Cc2ccc(Br)cc2)C(=S)Nc2cccc(OC)c2)cc1 ZINC000033789329 524014637 /nfs/dbraw/zinc/01/46/37/524014637.db2.gz XQBMIQCNZKOFHI-UHFFFAOYSA-N 0 0 471.420 5.866 10 0 JKAERN Cc1cccc(-n2c3nn(CN4CCC[C@@H](C(F)(F)F)C4)c(=S)n3c3ccccc3c2=O)c1C ZINC000016838044 524139327 /nfs/dbraw/zinc/13/93/27/524139327.db2.gz UVCIBVGYTDQDEQ-QGZVFWFLSA-N 0 0 487.551 5.018 10 0 JKAERN Cc1cc(C(=O)Nc2cccc(-c3nc(CNC(=O)COc4ccccc4Cl)c(C)o3)c2)c(C)o1 ZINC000014879795 524172628 /nfs/dbraw/zinc/17/26/28/524172628.db2.gz FSXKYDHOPHWVLQ-UHFFFAOYSA-N 0 0 493.947 5.461 10 0 JKAERN Cc1ccc(C2=N/C(=C\c3cn(C)c4ccccc34)C(=O)N2CCc2c[nH]c3cc(F)ccc23)cc1 ZINC000033433929 524230501 /nfs/dbraw/zinc/23/05/01/524230501.db2.gz GHSDSKBHTSFFTM-DICXZTSXSA-N 0 0 476.555 5.980 10 0 JKAERN COc1ccc(Cl)cc1NC(=O)Nc1ccc(Nc2cc(N3CCCC3)nc(C)n2)cc1 ZINC000033326706 524235770 /nfs/dbraw/zinc/23/57/70/524235770.db2.gz SWYBVUPTPKETEW-UHFFFAOYSA-N 0 0 452.946 5.435 10 0 JKAERN COc1ccc(NC(=O)N2CCOc3ccc(COCc4ccc(C)cc4)cc3C2)c(OC)c1 ZINC000033297099 524549574 /nfs/dbraw/zinc/54/95/74/524549574.db2.gz ISMWLGVWFQEYOU-UHFFFAOYSA-N 0 0 462.546 5.156 10 0 JKAERN Cc1cccc(NC(=O)Cn2c3c(-c4ccc(Cl)cc4)sc(=S)n3c3ccccc3c2=O)c1 ZINC000020378406 524608561 /nfs/dbraw/zinc/60/85/61/524608561.db2.gz KNNPRTKFLGLROK-UHFFFAOYSA-N 0 0 492.025 6.313 10 0 JKAERN COc1ccc(OC)c(-c2cc3c(c(Cl)c2)O[C@@H](CNC(=O)c2ccc(C(C)=O)s2)C3)c1 ZINC000014987297 524792093 /nfs/dbraw/zinc/79/20/93/524792093.db2.gz PZRLXYXAANJJPO-QGZVFWFLSA-N 0 0 471.962 5.022 10 0 JKAERN COc1ccc(OC)c(-c2nc3cc4c(cc3cc2CN(C(=O)c2cccs2)C2CC2)OCO4)c1 ZINC000014968505 524794996 /nfs/dbraw/zinc/79/49/96/524794996.db2.gz FLMMGEPUFSTNGV-UHFFFAOYSA-N 0 0 488.565 5.514 10 0 JKAERN Cc1ccccc1-c1ncccc1C(=O)N1CCC(C(=O)NCc2ccc(F)cc2Cl)CC1 ZINC000021654516 525014011 /nfs/dbraw/zinc/01/40/11/525014011.db2.gz LUAMOBITOZXLBZ-UHFFFAOYSA-N 0 0 465.956 5.018 10 0 JKAERN Cc1ccccc1CN(Cc1nc(C(=O)N2CCCC2)co1)Cc1cccc(C(F)(F)F)c1 ZINC000036065506 525132611 /nfs/dbraw/zinc/13/26/11/525132611.db2.gz YCSWIFMVBIPHTR-UHFFFAOYSA-N 0 0 457.496 5.440 10 0 JKAERN Cc1ccccc1C[C@H](C1CCN(C(=O)CSc2ccccc2)CC1)N(C)C(=O)C1CCC1 ZINC000014992485 525198512 /nfs/dbraw/zinc/19/85/12/525198512.db2.gz YFHPUEPGEOCXDR-AREMUKBSSA-N 0 0 464.675 5.196 10 0 JKAERN COc1ccc([C@@H]2CC(=O)Nc3c2cnn3-c2nc3ccccc3s2)cc1OC1CCCC1 ZINC000021725891 525236985 /nfs/dbraw/zinc/23/69/85/525236985.db2.gz GKUCNCOOBLIOOC-KRWDZBQOSA-N 0 0 460.559 5.286 10 0 JKAERN COc1ccc2cc(CN(C(=O)Cc3ccsc3)C3CC3)c(N(C)Cc3csc(C)n3)nc2c1 ZINC000014996555 525622873 /nfs/dbraw/zinc/62/28/73/525622873.db2.gz WPBAIAZDGBHQEB-UHFFFAOYSA-N 0 0 492.670 5.440 10 0 JKAERN Cc1cc2nc(-c3cccc(NC(=O)c4cccc5c(Br)cccc45)c3)oc2cc1C ZINC000027499813 525668417 /nfs/dbraw/zinc/66/84/17/525668417.db2.gz WPXTWUXRQLERNW-UHFFFAOYSA-N 0 0 471.354 7.280 10 0 JKAERN COc1cccc(-c2nc3cc(SC)ccc3cc2CN(Cc2ccco2)C(=O)C(C)C)c1 ZINC000014881495 525730012 /nfs/dbraw/zinc/73/00/12/525730012.db2.gz CPKUIUMXHNKAKB-UHFFFAOYSA-N 0 0 460.599 6.410 10 0 JKAERN C[C@@]1(C(=O)Nc2ccc(C(F)(F)F)cc2)CCC(=O)N1[C@@H](Cc1ccccc1)c1ccccc1 ZINC000033434018 525808727 /nfs/dbraw/zinc/80/87/27/525808727.db2.gz DQHRAKSXGOZLBQ-OZXSUGGESA-N 0 0 466.503 6.009 10 0 JKAERN COc1cccc(CN(Cc2ccc(C(O)(c3cccs3)c3cccs3)o2)C[C@H]2CCCO2)c1 ZINC000036203398 525925082 /nfs/dbraw/zinc/92/50/82/525925082.db2.gz CDAPNNLSLRGNDU-JOCHJYFZSA-N 0 0 495.666 5.877 10 0 JKAERN CSc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1 ZINC000043076136 526045238 /nfs/dbraw/zinc/04/52/38/526045238.db2.gz LDIUIXFIAWISPB-UHFFFAOYSA-N 0 0 456.493 5.668 10 0 JKAERN COc1cccc(Cn2c(C)c(C3CCN(S(=O)(=O)c4c(C)noc4C)CC3)c3ccccc32)c1 ZINC000021885587 526107931 /nfs/dbraw/zinc/10/79/31/526107931.db2.gz YBYQDHWXCXKOCP-UHFFFAOYSA-N 0 0 493.629 5.180 10 0 JKAERN Cc1nn2c(ncc(C(=O)N3CCc4ccccc4C3)c2C(F)(F)F)c1-c1cccc(C)c1 ZINC000033039930 526312843 /nfs/dbraw/zinc/31/28/43/526312843.db2.gz IZVJOBRCQNXKMQ-UHFFFAOYSA-N 0 0 450.464 5.230 10 0 JKAERN Fc1ccc(NC(=S)N(CCCN2CCOCC2)Cc2cccc(Cl)c2)cc1Cl ZINC000020437167 526351926 /nfs/dbraw/zinc/35/19/26/526351926.db2.gz DNROTSJJBWQNEE-UHFFFAOYSA-N 0 0 456.414 5.054 10 0 JKAERN O=C(CCC1CCCCC1)N1CCC([C@@H](Cc2ccccc2)N(C(=O)c2ccccn2)C2CC2)CC1 ZINC000014963935 526404952 /nfs/dbraw/zinc/40/49/52/526404952.db2.gz DLWHYGOUFPPPAI-GDLZYMKVSA-N 0 0 487.688 5.897 10 0 JKAERN O=C(O/C(=C/c1nc2ccccc2n1CCOc1ccccc1)c1ccccc1F)c1ccccc1F ZINC000004418706 526413283 /nfs/dbraw/zinc/41/32/83/526413283.db2.gz RCVIPSWCPXLERH-VFCFBJKWSA-N 0 0 496.513 6.749 10 0 JKAERN O=C(NCCc1cccc(F)c1)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccc(Cl)cc1 ZINC000014960417 526418576 /nfs/dbraw/zinc/41/85/76/526418576.db2.gz FWPXZWBYTGSWEK-RPBOFIJWSA-N 0 0 487.015 5.712 10 0 JKAERN O=C(NCCc1ccccn1)c1coc(CN(Cc2ccc(F)cc2)Cc2ccccc2Cl)n1 ZINC000036064251 526435376 /nfs/dbraw/zinc/43/53/76/526435376.db2.gz NIULSIWPABZNFS-UHFFFAOYSA-N 0 0 478.955 5.037 10 0 JKAERN O=C([C@H]1c2ccccc2C(=O)N(C2CCCC2)[C@H]1c1cccs1)N1CCN(Cc2ccccc2)CC1 ZINC000020508579 526572387 /nfs/dbraw/zinc/57/23/87/526572387.db2.gz JVOSCCVTDWBAFM-NSOVKSMOSA-N 0 0 499.680 5.316 10 0 JKAERN O=C(c1ccc(F)cc1)N(Cc1c(-c2ccccc2)noc1N1CCCCC1)C[C@H]1CCCO1 ZINC000036249466 526687969 /nfs/dbraw/zinc/68/79/69/526687969.db2.gz YJINLGBSJSFEMY-HSZRJFAPSA-N 0 0 463.553 5.292 10 0 JKAERN O=C(CN(C(=O)C1CCCC1)C1CC1)N1CCc2sccc2[C@@H]1COc1ccc(Cl)cc1 ZINC000036115786 526692445 /nfs/dbraw/zinc/69/24/45/526692445.db2.gz LKWRAXXKKWIKEF-QFIPXVFZSA-N 0 0 473.038 5.088 10 0 JKAERN Cc1oc(-c2ccc(NC(=O)c3cccnc3)cc2)nc1CNC(=O)Cc1cccc(C(F)(F)F)c1 ZINC000014882769 526732909 /nfs/dbraw/zinc/73/29/09/526732909.db2.gz ABCBPICFHXUPSB-UHFFFAOYSA-N 0 0 494.473 5.175 10 0 JKAERN O=C(c1ccc2ccccc2n1)N(Cc1ccc(OCc2cccc(F)c2)cc1)C[C@H]1CCCO1 ZINC000014954123 526733038 /nfs/dbraw/zinc/73/30/38/526733038.db2.gz HDPRAYSHGFIBPT-AREMUKBSSA-N 0 0 470.544 5.774 10 0 JKAERN Cc1oc(-c2ccccc2NC(=O)Cc2ccccc2)nc1CNC(=O)c1cc(-c2ccccc2)on1 ZINC000012217682 526742415 /nfs/dbraw/zinc/74/24/15/526742415.db2.gz ZEQWURGXGMLMCP-UHFFFAOYSA-N 0 0 492.535 5.416 10 0 JKAERN Cc1oc(-c2ccccc2NC(=O)Cc2ccccc2)nc1CNC(=O)c1cc(-c2ccccc2)no1 ZINC000014986348 526743099 /nfs/dbraw/zinc/74/30/99/526743099.db2.gz REAPUBCKZGAMPJ-UHFFFAOYSA-N 0 0 492.535 5.416 10 0 JKAERN O=C(c1cccc(F)c1)N1CCOc2c(cc(-c3csc4ccccc43)cc2O[C@@H]2CCOC2)C1 ZINC000014996726 526764842 /nfs/dbraw/zinc/76/48/42/526764842.db2.gz KFDAGSYDYGPKPH-JOCHJYFZSA-N 0 0 489.568 5.910 10 0 JKAERN Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)C3(c4ccccc4)CC3)c(C)o2)c1 ZINC000014882829 526815770 /nfs/dbraw/zinc/81/57/70/526815770.db2.gz NTCACQRMSICXLJ-UHFFFAOYSA-N 0 0 455.514 5.152 10 0 JKAERN O=C(CN1Cc2ccccc2O[C@@H](c2ccsc2)C1)NCc1nc(-c2ccccc2)cs1 ZINC000014979747 526822963 /nfs/dbraw/zinc/82/29/63/526822963.db2.gz BOTQYQSKMUSIFM-HSZRJFAPSA-N 0 0 461.612 5.124 10 0 JKAERN Cc1onc(-c2ccccc2)c1C(=O)NCc1nnc(SCc2ccccc2Cl)n1CC(C)C ZINC000012281463 526847226 /nfs/dbraw/zinc/84/72/26/526847226.db2.gz SDBWANBGOQGWSD-UHFFFAOYSA-N 0 0 496.036 5.773 10 0 JKAERN O=C(Nc1ccc(-c2onc3c2CCc2ccccc2-3)cc1)c1csc(-c2ccc3c(c2)CCO3)n1 ZINC000025163569 527146014 /nfs/dbraw/zinc/14/60/14/527146014.db2.gz GLEYPNXSHAJAQB-UHFFFAOYSA-N 0 0 491.572 6.418 10 0 JKAERN Cn1cc(Cc2nnc(NC(=O)CCn3c4ccccc4nc3C3CCCCC3)s2)c2ccccc21 ZINC000021886034 527236703 /nfs/dbraw/zinc/23/67/03/527236703.db2.gz XXCPTSSVVRAEFI-UHFFFAOYSA-N 0 0 498.656 6.047 10 0 JKAERN O=C(Nc1cccc(-c2cc(-c3ccc(Cl)cc3Cl)no2)c1)C(Cl)(Cl)Cl ZINC000002576651 527307507 /nfs/dbraw/zinc/30/75/07/527307507.db2.gz RHQXKUULKKFZJC-UHFFFAOYSA-N 0 0 450.536 6.624 10 0 JKAERN O=C(Nc1cccc(F)c1)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12 ZINC000033251433 527353964 /nfs/dbraw/zinc/35/39/64/527353964.db2.gz PLEJDNASCFKYKL-UHFFFAOYSA-N 0 0 450.314 5.138 10 0 JKAERN [NH3+][C@H](C(c1ccccc1)c1ccccc1)[C@H](C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000090677476 527382434 /nfs/dbraw/zinc/38/24/34/527382434.db2.gz XBEAPHYSMLJHNB-FQLXRVMXSA-N 0 0 477.560 5.202 10 0 JKAERN O=C(Cn1cccc1-c1nc(-c2ccc(Cl)cc2)cs1)Nc1ccc2c(c1)OCCO2 ZINC000021656883 527384167 /nfs/dbraw/zinc/38/41/67/527384167.db2.gz ZUZNPSVTNMTEIN-UHFFFAOYSA-N 0 0 451.935 5.342 10 0 JKAERN O=C(Nc1ccccc1Cl)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12 ZINC000033251445 527419217 /nfs/dbraw/zinc/41/92/17/527419217.db2.gz VLZWULKRZCCXDL-UHFFFAOYSA-N 0 0 466.769 5.652 10 0 JKAERN O=c1c2ccccc2n2c(=S)sc(-c3cccc(Cl)c3)c2n1Cc1ccc(F)cc1 ZINC000020378682 527463770 /nfs/dbraw/zinc/46/37/70/527463770.db2.gz MMDOALJRVDXGFN-UHFFFAOYSA-N 0 0 452.963 6.553 10 0 JKAERN O=C(Nc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC3CCCCC3)c2)s1)c1cccnc1 ZINC000034357694 527498409 /nfs/dbraw/zinc/49/84/09/527498409.db2.gz CDMAVTDVAZDUBE-UHFFFAOYSA-N 0 0 473.577 6.403 10 0 JKAERN O=C(NC1CCN(c2ccccc2C(=O)N[C@H]2CCCc3ccccc32)CC1)c1ccc(Cl)cc1 ZINC000037525058 527534308 /nfs/dbraw/zinc/53/43/08/527534308.db2.gz MUSHDJKXQMAHAL-SANMLTNESA-N 0 0 488.031 5.546 10 0 JKAERN O=C(NCC1CC1)c1coc(CN(CCc2c[nH]c3ccccc23)Cc2ccccc2Cl)n1 ZINC000036063992 527598724 /nfs/dbraw/zinc/59/87/24/527598724.db2.gz PIYCQPOVHAPROQ-UHFFFAOYSA-N 0 0 462.981 5.194 10 0 JKAERN O=C(C(c1ccccc1)c1ccccc1)N(Cc1ccc(OC[C@@H]2CCCO2)cc1)Cc1cccnc1 ZINC000014884317 527668218 /nfs/dbraw/zinc/66/82/18/527668218.db2.gz IGOOFCBWVBNGNF-PMERELPUSA-N 0 0 492.619 6.000 10 0 JKAERN O=C(Oc1ccc(Cl)cc1Cl)c1cccc(C(=O)Oc2ccc(Cl)cc2Cl)n1 ZINC000001954846 554007677 /nfs/dbraw/zinc/00/76/77/554007677.db2.gz PNMGNEAOQCFWFF-UHFFFAOYSA-N 0 0 457.096 6.134 10 0 JKAERN C[C@H](C(=O)N(C)Cc1ccccc1)[C@@H]1CC[C@@]2(C)Cc3sc(-c4cccnc4)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000003840639 554471041 /nfs/dbraw/zinc/47/10/41/554471041.db2.gz DZGUCDAQJGVYSD-KTVVYULOSA-N 0 0 489.685 5.553 10 0 biogenic JKAERN Oc1ccc(/C=C/c2cc(O)cc3c2[C@H](c2cc(O)cc(O)c2)[C@@H](c2ccc(O)cc2)O3)cc1 ZINC000005722187 554492909 /nfs/dbraw/zinc/49/29/09/554492909.db2.gz FQWLMRXWKZGLFI-BQYFGGCBSA-N 0 0 454.478 5.651 10 0 biogenic,in-vitro JKAERN O=C1C[C@@H](c2nc3ccccc3n2Cc2ccccc2F)CN1c1cccc(C(F)(F)F)c1 ZINC000008871501 554767255 /nfs/dbraw/zinc/76/72/55/554767255.db2.gz SQMAFEVBGJHTPZ-QGZVFWFLSA-N 0 0 453.439 5.763 10 0 JKAERN C=COCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC)cc3)cc2)cc1 ZINC000008952027 554835390 /nfs/dbraw/zinc/83/53/90/554835390.db2.gz PMICXLIAJJLKMX-UHFFFAOYSA-N 0 0 488.624 7.851 10 0 JKAERN Cc1cccc2c1N(Cc1ccc(CN3c4c(C)cccc4C(C)=CC3(C)C)cc1)C(C)(C)C=C2C ZINC000008952364 554835802 /nfs/dbraw/zinc/83/58/02/554835802.db2.gz UBYWVUGDUDHGRJ-UHFFFAOYSA-N 0 0 476.708 8.708 10 0 JKAERN c1ccc(-c2nc(Sc3ccccn3)c(-c3ccccc3)c(Sc3ccccn3)n2)cc1 ZINC000008958953 554837184 /nfs/dbraw/zinc/83/71/84/554837184.db2.gz QHLXYXKLAWDRHC-UHFFFAOYSA-N 0 0 450.592 6.903 10 0 JKAERN O=C(COc1ccccc1N1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccc(-c2ccccc2)cc1 ZINC000009371515 555133381 /nfs/dbraw/zinc/13/33/81/555133381.db2.gz HNQNLJFONATHGQ-ZKBLBJRCSA-N 0 0 451.522 5.151 10 0 JKAERN COc1cc(C(=O)n2ncc(-c3ccc(OCc4ccc(Cl)cc4)cc3)c2N)ccc1F ZINC000009407464 555168918 /nfs/dbraw/zinc/16/89/18/555168918.db2.gz WZMHJUMRUGACRA-UHFFFAOYSA-N 0 0 451.885 5.201 10 0 JKAERN CCc1ccc(N(CC)C(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)cc1 ZINC000009433086 555202956 /nfs/dbraw/zinc/20/29/56/555202956.db2.gz ZUKIZABSYSJZFK-UIOOFZCWSA-N 0 0 460.643 6.300 10 0 JKAERN FC(F)(F)c1cc(N2N=N[C@H]3[C@@H]4C[C@@H]([C@@H]5CCC[C@@H]54)[C@@]32N2CCOCC2)cc(C(F)(F)F)c1 ZINC000013464590 555401508 /nfs/dbraw/zinc/40/15/08/555401508.db2.gz SYYXOZXRKZQNOP-XGXHKTLJSA-N 0 0 474.449 5.375 10 0 JKAERN O=C1[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc(Cl)cc3)N2C(=S)N1C1CCCCC1 ZINC000009972740 555572724 /nfs/dbraw/zinc/57/27/24/555572724.db2.gz AWTVDABNOMBANF-GMAHTHKFSA-N 0 0 450.007 5.597 10 0 JKAERN COc1ccccc1N1C(=O)[C@@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc(Cl)cc3)N2C1=S ZINC000009973321 555573971 /nfs/dbraw/zinc/57/39/71/555573971.db2.gz XRTTZJKHAYBZDQ-URXFXBBRSA-N 0 0 473.985 5.478 10 0 JKAERN COc1ccccc1N1C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc(Cl)cc3)N2C1=S ZINC000009973322 555574028 /nfs/dbraw/zinc/57/40/28/555574028.db2.gz XRTTZJKHAYBZDQ-QPPBQGQZSA-N 0 0 473.985 5.478 10 0 JKAERN COc1ccccc1CNCc1cc(Br)ccc1OCc1ccc(Cl)cc1Cl ZINC000013720400 555595926 /nfs/dbraw/zinc/59/59/26/555595926.db2.gz IHVKAACTFMWBIS-UHFFFAOYSA-N 0 0 481.217 6.633 10 0 JKAERN CCOc1cccc(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c1OCc1ccc(Cl)cc1 ZINC000013730261 555603166 /nfs/dbraw/zinc/60/31/66/555603166.db2.gz RZWLVYYYWNNENW-XMMPIXPASA-N 0 0 478.976 5.585 10 0 JKAERN CCOc1ccc(CCNC(=S)N(Cc2cccnc2)C[C@@H]2CC=CCC2)c(OCC)c1 ZINC000020176146 555681947 /nfs/dbraw/zinc/68/19/47/555681947.db2.gz UHGZNIRYRMKLOJ-OAQYLSRUSA-N 0 0 453.652 5.155 10 0 JKAERN COc1ccc(C2=NN(c3ccc(S(=O)(=O)C(F)F)cc3)[C@@H](c3ccc(OC)cc3)C2)cc1 ZINC000020248285 555742849 /nfs/dbraw/zinc/74/28/49/555742849.db2.gz CMCRPHDTZNURHG-HSZRJFAPSA-N 0 0 472.513 5.056 10 0 JKAERN COc1cccc(CN(Cc2ccccc2)C(=S)Nc2ccc(Br)cc2)c1OC ZINC000020274596 555749741 /nfs/dbraw/zinc/74/97/41/555749741.db2.gz MEUCFPQKBPPZNV-UHFFFAOYSA-N 0 0 471.420 5.866 10 0 JKAERN Cc1cc(NC(=S)N(Cc2ccccc2)Cc2ccc(Br)cc2)ccc1Cl ZINC000020352415 555780360 /nfs/dbraw/zinc/78/03/60/555780360.db2.gz NBTNLRRMYKTSIO-UHFFFAOYSA-N 0 0 459.840 6.810 10 0 JKAERN COc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000020394931 555787356 /nfs/dbraw/zinc/78/73/56/555787356.db2.gz HABYYQHIMIISHD-WQRHYEAKSA-N 0 0 494.432 5.861 10 0 JKAERN Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1C[C@@H](C)O[C@H](C)C1)CC[C@@H](C(C)(C)C)C2 ZINC000020418416 555790989 /nfs/dbraw/zinc/79/09/89/555790989.db2.gz ITUODSANZHIIBD-GUDVDZBRSA-N 0 0 468.663 5.709 10 0 JKAERN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccnc3)c2C(=O)Nc2cccc3ccccc32)C1 ZINC000020467900 555791304 /nfs/dbraw/zinc/79/13/04/555791304.db2.gz HLSFXESBICJNCA-FQEVSTJZSA-N 0 0 483.637 6.952 10 0 JKAERN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)Nc2cccc3ccccc32)C1 ZINC000020467897 555791338 /nfs/dbraw/zinc/79/13/38/555791338.db2.gz CTAUYALLHCLWKW-OAQYLSRUSA-N 0 0 482.649 7.557 10 0 JKAERN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3ccccc3)c2C(=O)Nc2cccc3ccccc32)C1 ZINC000020467898 555791342 /nfs/dbraw/zinc/79/13/42/555791342.db2.gz CTAUYALLHCLWKW-NRFANRHFSA-N 0 0 482.649 7.557 10 0 JKAERN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)Nc2cccc3ccccc32)C1 ZINC000020467903 555791436 /nfs/dbraw/zinc/79/14/36/555791436.db2.gz BQSHBMZNOMKXNW-GOSISDBHSA-N 0 0 488.678 7.618 10 0 JKAERN O=C(Nc1cc(NC(=O)c2ccccc2)cc(C(=O)Nc2ccc(O)cc2)c1)c1ccccc1 ZINC000020509160 555792044 /nfs/dbraw/zinc/79/20/44/555792044.db2.gz CEEXNEROVGVIKR-UHFFFAOYSA-N 0 0 451.482 5.149 10 0 JKAERN Brc1ccc([C@@H]2CC(c3ccccc3)=NN2c2cccc(Br)c2)cc1 ZINC000020509861 555792300 /nfs/dbraw/zinc/79/23/00/555792300.db2.gz YGQLDTQKPFKFGM-NRFANRHFSA-N 0 0 456.181 6.567 10 0 JKAERN Brc1ccc([C@H]2CC(c3ccccc3)=NN2c2cccc(Br)c2)cc1 ZINC000020509864 555792330 /nfs/dbraw/zinc/79/23/30/555792330.db2.gz YGQLDTQKPFKFGM-OAQYLSRUSA-N 0 0 456.181 6.567 10 0 JKAERN O=C(c1nn2c(c1Br)N[C@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCCc2ccccc21 ZINC000020533672 555805276 /nfs/dbraw/zinc/80/52/76/555805276.db2.gz NEXRCAWPJRZKFX-XJKSGUPXSA-N 0 0 495.299 5.492 10 0 JKAERN Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)CCC2CCCC2)CC1 ZINC000011812852 555828367 /nfs/dbraw/zinc/82/83/67/555828367.db2.gz ASKKWIABWHKLTB-UHFFFAOYSA-N 0 0 454.618 6.190 10 0 JKAERN COc1cc(OC)cc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)c1 ZINC000011814451 555829513 /nfs/dbraw/zinc/82/95/13/555829513.db2.gz FPFYFWLHXIUTKX-DEOSSOPVSA-N 0 0 494.661 5.219 10 0 JKAERN Cc1ccc(N2C[C@H](c3nnc(NC(=O)c4sc5ccccc5c4Cl)s3)CC2=O)cc1C ZINC000020582096 555835176 /nfs/dbraw/zinc/83/51/76/555835176.db2.gz LARGYPGJVQVYNZ-CQSZACIVSA-N 0 0 483.018 5.796 10 0 JKAERN Cc1ccc(-c2ccccc2-c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)cc1 ZINC000021985949 555859588 /nfs/dbraw/zinc/85/95/88/555859588.db2.gz RYKTVBDAUALDLV-UHFFFAOYSA-N 0 0 478.599 7.156 10 0 JKAERN Cc1c2cc(C)cc(C)c2[nH]c1C(=O)N1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1 ZINC000015064617 555866708 /nfs/dbraw/zinc/86/67/08/555866708.db2.gz RQHOFKBUEBOPDX-UHFFFAOYSA-N 0 0 458.524 5.569 10 0 JKAERN CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)C(=O)COC(C)=O)cc1)c1ccccc1 ZINC000022062481 555868266 /nfs/dbraw/zinc/86/82/66/555868266.db2.gz YFZOMDVVUXMWFJ-OHYPFYFLSA-N 0 0 457.570 5.456 10 0 in-vitro JKAERN O=C(c1cc(C(=O)c2ccc(Cl)cc2)n2ccc(C(=O)c3ccccc3)cc12)c1ccccc1 ZINC000015227692 555887586 /nfs/dbraw/zinc/88/75/86/555887586.db2.gz QATSJSVAJSWJEM-UHFFFAOYSA-N 0 0 463.920 6.286 10 0 JKAERN O=C(c1ccc(N2CCCCC2)cc1)N1CC[C@H]2[C@H](CCC(=O)N2Cc2ccc(C(F)(F)F)cc2)C1 ZINC000012152861 555927275 /nfs/dbraw/zinc/92/72/75/555927275.db2.gz PHAJPVGDFAHGME-RDGATRHJSA-N 0 0 499.577 5.349 10 0 JKAERN COc1ccc(S(=O)(=O)Nc2cccc(-c3nc(CNC(=O)C4(C)CCCCC4)c(C)o3)c2)cc1 ZINC000012183132 555935680 /nfs/dbraw/zinc/93/56/80/555935680.db2.gz LPCMKRIZBQXNJO-UHFFFAOYSA-N 0 0 497.617 5.046 10 0 JKAERN COCc1ccc(C(=O)NCc2nc(-c3ccccc3NC(=O)CC3CCCC3)oc2C)s1 ZINC000012191604 555939191 /nfs/dbraw/zinc/93/91/91/555939191.db2.gz SEZISCPHPSYAJC-UHFFFAOYSA-N 0 0 467.591 5.307 10 0 JKAERN COC(=O)C[C@H](N[C@H]1c2ccccc2C(=O)N1C1CCCCC1)c1ccc(OCc2ccccc2)cc1 ZINC000023156986 556025231 /nfs/dbraw/zinc/02/52/31/556025231.db2.gz YYNZEXDFOFYAKW-MFMCTBQISA-N 0 0 498.623 5.947 10 0 JKAERN O=c1/c(=C\c2cccc(Cl)c2Cl)sc2n1[C@H](c1cccs1)C1=C(N=2)c2ccccc2CC1 ZINC000016956734 556187626 /nfs/dbraw/zinc/18/76/26/556187626.db2.gz HOAYLMPKDRYONQ-CEMPLAKHSA-N 0 0 495.456 5.687 10 0 JKAERN COc1ccc2[nH]c3c(c2c1)CCN(C(=O)c1ccccc1SC(F)F)[C@H]3c1ccccc1OC ZINC000025159938 556199045 /nfs/dbraw/zinc/19/90/45/556199045.db2.gz YVELNTDGZLGKBM-VWLOTQADSA-N 0 0 494.563 6.288 10 0 JKAERN CCn1c(SCC(=O)c2cccc(F)c2)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025162307 556200563 /nfs/dbraw/zinc/20/05/63/556200563.db2.gz YDYLDBQREYPEJU-UHFFFAOYSA-N 0 0 468.557 6.294 10 0 JKAERN Cn1cc(/C=C2\N=C(c3ccccc3Cl)N(CCc3c[nH]c4cc(F)ccc34)C2=O)c2ccccc21 ZINC000025185676 556204410 /nfs/dbraw/zinc/20/44/10/556204410.db2.gz OLARCKLHDDXUQR-WGARJPEWSA-N 0 0 496.973 6.325 10 0 JKAERN O=C1[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]12 ZINC000025540566 556219653 /nfs/dbraw/zinc/21/96/53/556219653.db2.gz CGNXAMDXQQTBJJ-ZQZRWWMWSA-N 0 0 464.564 6.185 10 0 JKAERN Cc1ccc(S(=O)(=O)N(C)c2ccc(Cl)cc2C2=NCC(C)(C)c3ccccc32)cc1 ZINC000027330618 556276525 /nfs/dbraw/zinc/27/65/25/556276525.db2.gz OQKAGGUTFGCUCJ-UHFFFAOYSA-N 0 0 453.007 5.602 10 0 JKAERN CC(C)(C)[C@@H]1CC[C@H]2OCCOCCO[C@@H]3CC[C@H](C(C)(C)C)C[C@H]3OCCOCCO[C@H]2C1 ZINC000027439611 556278426 /nfs/dbraw/zinc/27/84/26/556278426.db2.gz SHJRQDXUSZYABF-RYAZMJDHSA-N 0 0 484.718 5.266 10 0 JKAERN Cc1ccc(C(=O)c2sc(Nc3ccc(Cl)cc3)c(C(=O)Nc3ccc(Cl)cc3)c2N)cc1 ZINC000018229924 556313514 /nfs/dbraw/zinc/31/35/14/556313514.db2.gz AQDWFQYEINHDOJ-QHCPKHFHSA-N 0 0 496.419 6.582 10 0 JKAERN CC(C)(C)c1cc(C(C)(C)C)c(O)c(Cc2c(O)c(C(C)(C)C)cc(C(C)(C)C)c2O)c1O ZINC000031576215 556399465 /nfs/dbraw/zinc/39/94/65/556399465.db2.gz BDENIXXGMSURKB-UHFFFAOYSA-N 0 0 456.667 7.290 10 0 JKAERN Cc1ccc(O[C@]2(c3ccccc3)OC(=O)[C@](Oc3ccc(C)cc3)(c3ccccc3)OC2=O)cc1 ZINC000032105357 556417915 /nfs/dbraw/zinc/41/79/15/556417915.db2.gz DUTBUKUMFSZCHI-RNPORBBMSA-N 0 0 480.516 5.567 10 0 JKAERN CC(C)(O)[C@@H]1OC[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@]23C)C[C@@H]1O ZINC000254094667 560037397 /nfs/dbraw/zinc/03/73/97/560037397.db2.gz YHJGJKRPDMVIKU-DRYUIMQQSA-N 0 0 474.726 5.489 10 0 JKAERN C/C=C(\C)C(=O)O[C@H]1c2cc(OC)c(OC)c(OC)c2-c2c(cc3c(c2OC)OCO3)C[C@H](C)[C@@H]1C ZINC000015262559 560229929 /nfs/dbraw/zinc/22/99/29/560229929.db2.gz PLKFSXFJGNZAER-VDJLVHAZSA-N 0 0 498.572 5.496 10 0 biogenic,in-vitro JKAERN CC(C)c1nc(COC(N)=O)n(Cc2ccncc2)c1Sc1cc(Cl)cc(Cl)c1 ZINC000000538635 562918032 /nfs/dbraw/zinc/91/80/32/562918032.db2.gz YQXCVAGCMNFUMQ-UHFFFAOYSA-N 0 0 451.379 5.503 10 0 investigational JKAERN Cc1nc2cc(N3CCCCC3)c(NC(=O)c3ccncc3)cc2c(=O)n1Cc1ccc(Cl)cc1 ZINC000001360590 562920001 /nfs/dbraw/zinc/92/00/01/562920001.db2.gz MZYFBPVLKPPCHR-UHFFFAOYSA-N 0 0 487.991 5.044 10 0 JKAERN CCOC(=O)c1ccc(Nc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)cc1 ZINC000003832346 562929559 /nfs/dbraw/zinc/92/95/59/562929559.db2.gz NYRCHGFYXOCTEO-UHFFFAOYSA-N 0 0 469.328 5.223 10 0 JKAERN CC(C)[C@@H](NC(=O)c1c(F)cccc1F)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 ZINC000009125179 562955520 /nfs/dbraw/zinc/95/55/20/562955520.db2.gz PWYOIWTUHMZCAY-XMMPIXPASA-N 0 0 479.552 5.558 10 0 JKAERN Cc1cc(C(=O)Nc2cccc(-c3nc(CNC(=O)c4cc5cc(C)ccc5[nH]4)c(C)o3)c2)c(C)o1 ZINC000011975549 562958062 /nfs/dbraw/zinc/95/80/62/562958062.db2.gz ZOHMGQILJWWJPB-UHFFFAOYSA-N 0 0 482.540 5.832 10 0 JKAERN O=C(c1n[nH]c2c1CCCC2)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1 ZINC000012031915 562958882 /nfs/dbraw/zinc/95/88/82/562958882.db2.gz UAEMLHNBHTUQMK-SSEXGKCCSA-N 0 0 493.607 5.189 10 0 JKAERN Cc1occc1C(=O)Nc1cccc(-c2nc(CNC(=O)c3cc(-c4ccccc4)n[nH]3)c(C)o2)c1 ZINC000012079922 562959216 /nfs/dbraw/zinc/95/92/16/562959216.db2.gz HABVHFBJFRVGBK-UHFFFAOYSA-N 0 0 481.512 5.124 10 0 JKAERN COc1ccc(C(=O)Nc2ccc(-c3ccc(NC(=O)c4ccc(OC)cc4)cc3)cc2)cc1 ZINC000012572152 562960679 /nfs/dbraw/zinc/96/06/79/562960679.db2.gz JTVYYNVDLDECGK-UHFFFAOYSA-N 0 0 452.510 5.875 10 0 JKAERN O=C(NN1CCCCC1)C1=NN(c2ccc(Cl)cc2Cl)[C@H](c2ccc(Cl)cc2)C1 ZINC000013982767 563005292 /nfs/dbraw/zinc/00/52/92/563005292.db2.gz WMMMJGKFKKBRQR-FQEVSTJZSA-N 0 0 451.785 5.471 10 0 JKAERN COc1ccc(OC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc32)cc1 ZINC000014806676 563006384 /nfs/dbraw/zinc/00/63/84/563006384.db2.gz RZUDCMGEWDZMRH-UHFFFAOYSA-N 0 0 463.917 5.457 10 0 JKAERN COc1cc2nccc(Oc3ccc4c(cccc4C(=O)Nc4ccc(Cl)cc4)c3)c2cc1OC ZINC000016052730 563013051 /nfs/dbraw/zinc/01/30/51/563013051.db2.gz WUBFAXNVDMCVIO-UHFFFAOYSA-N 0 0 484.939 7.103 10 0 in-vitro JKAERN COc1ccc([C@@H](OCCN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1 ZINC000022942298 563019868 /nfs/dbraw/zinc/01/98/68/563019868.db2.gz DFNYDADZMXPPLY-PMERELPUSA-N 0 0 490.619 5.221 10 0 in-man JKAERN FC(F)(F)c1cc(Nc2nnc(-c3cccc4cnccc43)c3ccccc32)ccc1Cl ZINC000028572049 563071246 /nfs/dbraw/zinc/07/12/46/563071246.db2.gz JGWQNUOAXFKYCO-UHFFFAOYSA-N 0 0 450.851 7.261 10 0 JKAERN COc1cc2nccc(Oc3ccc4nc(NC(=O)c5cccc(C)c5)sc4c3)c2cc1OC ZINC000034443362 563113662 /nfs/dbraw/zinc/11/36/62/563113662.db2.gz SUQHDHNFHQJOTJ-UHFFFAOYSA-N 0 0 471.538 6.215 10 0 JKAERN CC1(C)CC[C@]2(CO)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000035570673 563120296 /nfs/dbraw/zinc/12/02/96/563120296.db2.gz XBXOIGGIJQMJBM-VCOXBGKMSA-N 0 0 458.727 6.112 10 0 JKAERN O=C1S/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)N1c1ccccc1 ZINC000039795230 563136839 /nfs/dbraw/zinc/13/68/39/563136839.db2.gz ZNFXMIUQKMOTDI-JCMHNJIXSA-N 0 0 457.942 6.434 10 0 JKAERN C=Cc1ccccc1-c1nc(N2N=C(c3ccccc3F)C[C@@H]2N2CCc3ccccc3C2)c(C)o1 ZINC000040864270 563150739 /nfs/dbraw/zinc/15/07/39/563150739.db2.gz VZUUYOXJIGJPOA-MUUNZHRXSA-N 0 0 478.571 6.431 10 0 JKAERN Cc1cc(C(F)(F)F)nc(N2C(=O)CS[C@H]2c2c(Br)cccc2Br)n1 ZINC000044430643 563172766 /nfs/dbraw/zinc/17/27/66/563172766.db2.gz MXDXPXDVTLJQTC-ZDUSSCGKSA-N 0 0 497.134 5.107 10 0 JKAERN C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC3=O)CO ZINC000033818838 569635580 /nfs/dbraw/zinc/63/55/80/569635580.db2.gz AZPOACUDFJKUHJ-APNOOHQESA-N 0 0 456.711 6.631 10 0 biogenic JKAERN CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@@H](O)C(C)(C)[C@@H]3CC[C@]12C ZINC000033829835 569635876 /nfs/dbraw/zinc/63/58/76/569635876.db2.gz PYXFVCFISTUSOO-WMQFBVARSA-N 0 0 460.743 6.501 10 0 JKAERN COc1ccccc1[C@@H]1[C@@H]2CCCC[C@]2(O)CCN1C(=O)C1c2ccccc2Oc2ccccc21 ZINC000033931312 569637856 /nfs/dbraw/zinc/63/78/56/569637856.db2.gz AZCJHHSJTCPTHG-ZSNHWWIQSA-N 0 0 469.581 5.828 10 0 JKAERN CC[C@H](/C=C/[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C ZINC000033986103 569639459 /nfs/dbraw/zinc/63/94/59/569639459.db2.gz VQLULFBGTFJDEB-LSEHKVPYSA-N 0 0 454.739 8.372 10 0 biogenic JKAERN CC1(C)[C@H](C=C(Cl)Cl)[C@@H]1C(=O)N[C@H](NC(=S)Nc1ccccc1)C(Cl)(Cl)Cl ZINC000034651268 569640252 /nfs/dbraw/zinc/64/02/52/569640252.db2.gz VSZJFUXOKDXDOF-MPKXVKKWSA-N 0 0 489.683 5.377 10 0 JKAERN O=C(Nc1ccc(N2CCCN(Cc3cccc(Cl)c3F)C2=O)cc1)OCc1ccccc1 ZINC000034734621 569653730 /nfs/dbraw/zinc/65/37/30/569653730.db2.gz HOEBUKSJFLYRBK-UHFFFAOYSA-N 0 0 467.928 6.060 10 0 JKAERN COc1ccc(-c2cc(C(=O)N3CCc4ccccc4C3)nc3c(-c4ccccc4)c(C)nn32)cc1 ZINC000034833019 569664532 /nfs/dbraw/zinc/66/45/32/569664532.db2.gz FLGASWIIWRXXKW-UHFFFAOYSA-N 0 0 474.564 5.579 10 0 JKAERN CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000035052080 569674029 /nfs/dbraw/zinc/67/40/29/569674029.db2.gz CKDZWMVGDHGMFR-YQXQAQIOSA-N 0 0 456.755 8.740 10 0 JKAERN CC1(C)[C@@H]2CC=C3C[C@]4(C)CC[C@@H]5[C@](C)(CC[C@@H](O)[C@]5(C)CO)[C@H]4CC[C@@H]3[C@@]2(C)C[C@@H](O)[C@H]1O ZINC000067913006 569691047 /nfs/dbraw/zinc/69/10/47/569691047.db2.gz MRQRSMCZZRLXJG-AGTZBQNOSA-N 0 0 474.726 5.083 10 0 biogenic JKAERN CN1CCc2c(sc3c2CN(C(=O)Nc2ccccc2)[C@@H](c2ccccc2)c2cccn2-3)C1 ZINC000035427071 569694182 /nfs/dbraw/zinc/69/41/82/569694182.db2.gz XCFFIUSJVFJPBS-VWLOTQADSA-N 0 0 454.599 5.664 10 0 JKAERN CN1CCc2c(sc3c2CN(C(=O)Nc2ccccc2)[C@H](c2ccccc2)c2cccn2-3)C1 ZINC000035427073 569694245 /nfs/dbraw/zinc/69/42/45/569694245.db2.gz XCFFIUSJVFJPBS-RUZDIDTESA-N 0 0 454.599 5.664 10 0 JKAERN O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)c1c2sc(-c3ccc(O)cc3)cc2ccc1[O-] ZINC000077291175 569705622 /nfs/dbraw/zinc/70/56/22/569705622.db2.gz JQIHKQGGHCMOQN-UHFFFAOYSA-N 0 0 473.594 6.075 10 0 in-vitro JKAERN CCCCC(F)(F)[C@@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OCc1ccccc1 ZINC000077300569 569705750 /nfs/dbraw/zinc/70/57/50/569705750.db2.gz RPXJEOQZOUXYRP-MFYODDQASA-N 0 0 482.608 5.603 10 0 in-vitro JKAERN CSC[C@@H]1C[C@@H]2c3cccc4c3c(cn4C(=O)OC(C)(C)C)C[C@H]2N(C(=O)OC(C)(C)C)C1 ZINC000035636599 569705762 /nfs/dbraw/zinc/70/57/62/569705762.db2.gz VJDDTQUGIJPUSC-OZOXKJRCSA-N 0 0 472.651 6.053 10 0 in-vitro JKAERN COc1cccc(-c2nnc(NC(=O)CCN(C(=O)C3CCCC3)[C@@H](C)c3ccccc3)s2)c1 ZINC000035700732 569707173 /nfs/dbraw/zinc/70/71/73/569707173.db2.gz SDLRTFQLVKKYBU-SFHVURJKSA-N 0 0 478.618 5.322 10 0 JKAERN Cc1ccccc1N1CCN(C(=O)c2cc(-c3cccs3)nn2-c2ccc(Cl)c(Cl)c2)CC1 ZINC000035727502 569708908 /nfs/dbraw/zinc/70/89/08/569708908.db2.gz JWGJBDAMQOBQSQ-UHFFFAOYSA-N 0 0 497.451 6.178 10 0 JKAERN CCCN1C(=O)c2ccccc2[C@@H]1Nc1ccc(C(=O)NCc2cccc(C(F)(F)F)c2)cc1 ZINC000035730556 569709282 /nfs/dbraw/zinc/70/92/82/569709282.db2.gz JDJCGUVQJYSQFL-HSZRJFAPSA-N 0 0 467.491 5.612 10 0 JKAERN O=C(NCc1ccccc1)c1coc(CSc2nnc(-c3ccccc3)n2-c2ccccc2)n1 ZINC000035752226 569709513 /nfs/dbraw/zinc/70/95/13/569709513.db2.gz YDGJHSGWMPBFBY-UHFFFAOYSA-N 0 0 467.554 5.145 10 0 JKAERN COc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@@H]2c2ccc(C)cc2)C(C)C)c(OC)c1 ZINC000035770571 569710714 /nfs/dbraw/zinc/71/07/14/569710714.db2.gz VMJXTDZDICTSQV-MHZLTWQESA-N 0 0 492.641 5.099 10 0 JKAERN CC[C@H](C)N(CC(=O)N(Cc1sccc1C)Cc1ccccc1)C(=O)/C=C/c1ccccc1 ZINC000035774807 569710971 /nfs/dbraw/zinc/71/09/71/569710971.db2.gz QSJXDYLJYOIXSI-TVXVBNPNSA-N 0 0 460.643 5.926 10 0 JKAERN Cc1cccc(C)c1NC(=O)N(CC(=O)N1CCn2cccc2[C@H]1c1ccc(F)cc1)C(C)C ZINC000035829883 569713186 /nfs/dbraw/zinc/71/31/86/569713186.db2.gz BQTUFBYNJLDBPY-AREMUKBSSA-N 0 0 462.569 5.118 10 0 JKAERN COc1ccc(OC)c([C@@H]2[C@@H]3CCCC[C@]3(O)CCN2CC(=O)Nc2ccc(Cl)cc2Cl)c1 ZINC000035851688 569716588 /nfs/dbraw/zinc/71/65/88/569716588.db2.gz SSEZSPJVVSTERA-OWAUWMPXSA-N 0 0 493.431 5.317 10 0 JKAERN CC(C)=CCC/C(C)=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC/C=C(\CO)C(O)(O)O ZINC000087493042 569717814 /nfs/dbraw/zinc/71/78/14/569717814.db2.gz IADHQFKVVDBWOY-LJFOEIODSA-N 0 0 474.726 7.188 10 0 JKAERN CC(=O)OC1=CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@H]2CC[C@@H]2[C@H]4[C@H](C(C)C)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000087492932 569717841 /nfs/dbraw/zinc/71/78/41/569717841.db2.gz OQDMWSJMJMHANR-PNYMJCQISA-N 0 0 468.766 8.801 10 0 JKAERN C[C@H]1Oc2ccc(NC(=O)c3ccccc3)cc2CN(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000035873293 569719695 /nfs/dbraw/zinc/71/96/95/569719695.db2.gz VAGYNHGFEJHNLK-MRXNPFEDSA-N 0 0 454.448 5.267 10 0 JKAERN COc1cccc(CC(=O)Nc2ccc3c(c2)CN([C@@H]2CCCc4ccccc42)C(=O)[C@@H](C)O3)c1 ZINC000035883070 569719947 /nfs/dbraw/zinc/71/99/47/569719947.db2.gz AGZXICVJAVCCFQ-NIYFSFCBSA-N 0 0 470.569 5.064 10 0 JKAERN COc1cccc(CC(=O)Nc2ccc3c(c2)CN([C@H]2CCCc4ccccc42)C(=O)[C@H](C)O3)c1 ZINC000035883080 569719971 /nfs/dbraw/zinc/71/99/71/569719971.db2.gz AGZXICVJAVCCFQ-SIBVEZHUSA-N 0 0 470.569 5.064 10 0 JKAERN CCN(Cc1nn(-c2ccc(F)cc2)c2c1CN(Cc1ccccc1F)CC2)C(=O)c1cccs1 ZINC000035887250 569720880 /nfs/dbraw/zinc/72/08/80/569720880.db2.gz RUUQOLFMJNHDDD-UHFFFAOYSA-N 0 0 492.595 5.433 10 0 JKAERN CCCCc1nc2sc3c(c2c(N2CCN(C(=O)[C@H](CC)c4ccccc4)CC2)n1)CCCCC3 ZINC000035893330 569722656 /nfs/dbraw/zinc/72/26/56/569722656.db2.gz ODHQWNGEXWEMFC-JOCHJYFZSA-N 0 0 490.717 6.145 10 0 JKAERN COc1ccccc1N1C(=O)CS[C@@H]1c1ccccc1NC(=O)c1ccc2ccccc2c1 ZINC000035925146 569728647 /nfs/dbraw/zinc/72/86/47/569728647.db2.gz HILZNQWLKFLKBZ-HHHXNRCGSA-N 0 0 454.551 5.879 10 0 JKAERN Nc1ncc(-c2cnn(C3CCC(O)CC3)c2)c2c(Cl)c(-c3cccc4nnsc43)oc21 ZINC000095920690 569729856 /nfs/dbraw/zinc/72/98/56/569729856.db2.gz IXXBWYJJOYSCNJ-UHFFFAOYSA-N 0 0 466.954 5.075 10 0 in-vitro JKAERN COc1ccc(CC(=O)Nc2cccc([C@H]3SCC(=O)N3c3cc(C)ccc3F)c2)cc1 ZINC000035928049 569730832 /nfs/dbraw/zinc/73/08/32/569730832.db2.gz VSDGRYNSVHGTDQ-RUZDIDTESA-N 0 0 450.535 5.103 10 0 JKAERN CCC(=O)[C@@H]1C[C@@H](C)[C@]2(CC[C@@]3(C)C4=C(CC[C@@]32C)[C@@]2(C)CC[C@H](O)[C@](C)(CO)[C@@H]2CC4)O1 ZINC000096023809 569732034 /nfs/dbraw/zinc/73/20/34/569732034.db2.gz WKRCCXBCFBIWPN-KNRSYIFPSA-N 0 0 458.683 5.596 10 0 biogenic JKAERN CC[C@@H](C(=O)N(Cc1ccco1)Cc1cc(NC(=O)NC(C)C)ccc1N(C)C)c1ccccc1 ZINC000035946134 569733336 /nfs/dbraw/zinc/73/33/36/569733336.db2.gz BSTYNULQXYLYTB-RUZDIDTESA-N 0 0 476.621 5.598 10 0 JKAERN CC[C@H](C(=O)N(Cc1ccco1)Cc1cc(NC(=O)NC(C)C)ccc1N(C)C)c1ccccc1 ZINC000035946133 569733376 /nfs/dbraw/zinc/73/33/76/569733376.db2.gz BSTYNULQXYLYTB-VWLOTQADSA-N 0 0 476.621 5.598 10 0 JKAERN CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)Nc5ccccc5C(F)(F)F)CC[C@H]4[C@@H]3CC[C@H]12 ZINC000098052553 569750044 /nfs/dbraw/zinc/75/00/44/569750044.db2.gz YFBLEKKYWFJKBP-SXPMSWPBSA-N 0 0 474.567 5.900 10 0 in-vitro JKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2/C(=C\[C@H]3C4=C(CS3(=O)=O)CC[C@H](O)C4)CCC[C@]12C ZINC000100030957 569751527 /nfs/dbraw/zinc/75/15/27/569751527.db2.gz LYTLCKCMCADGOA-UZOWXCRHSA-N 0 0 460.724 6.252 10 0 JKAERN CC(C)N(Cc1cc(Cl)ccc1OCc1nc(CO)cs1)C(=S)Nc1ccc(F)cc1 ZINC000036094558 569756744 /nfs/dbraw/zinc/75/67/44/569756744.db2.gz RJVNSJLPYGRDNZ-UHFFFAOYSA-N 0 0 480.030 5.614 10 0 JKAERN COc1ccccc1[C@H](O)P(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000100290823 569756816 /nfs/dbraw/zinc/75/68/16/569756816.db2.gz CVSLFBUWMMJKHH-RGENOSLHSA-N 0 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Brc1cc(Br)c2c(c1)[C@@H]1CC(c3ccccc3)=NN1C1(CCCC1)O2 ZINC000048533785 569846279 /nfs/dbraw/zinc/84/62/79/569846279.db2.gz BDKLBDWCQXDGIS-SFHVURJKSA-N 0 0 462.185 6.025 10 0 JKAERN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(Cl)c(Cl)c2)o1 ZINC000048544495 569846307 /nfs/dbraw/zinc/84/63/07/569846307.db2.gz IEMBXUUDXFUFPI-UHFFFAOYSA-N 0 0 484.423 7.227 10 0 JKAERN O=C(/C=C/c1ccc(OCc2ccc(Br)cc2)cc1)Nc1cccc(Br)c1 ZINC000048544766 569846321 /nfs/dbraw/zinc/84/63/21/569846321.db2.gz PGLSQWVAYXNNFW-MDWZMJQESA-N 0 0 487.191 6.443 10 0 JKAERN COc1cccc(/C=C/C(=O)Nc2ccc(C)cc2)c1OCc1ccc(Br)cc1 ZINC000048545161 569846331 /nfs/dbraw/zinc/84/63/31/569846331.db2.gz CYLZGXJJQMESAO-XNTDXEJSSA-N 0 0 452.348 5.997 10 0 JKAERN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000048534274 569846349 /nfs/dbraw/zinc/84/63/49/569846349.db2.gz NNRKZBVMCPCZLW-UHFFFAOYSA-N 0 0 484.423 7.227 10 0 JKAERN CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cccc(OC)c1OCc1ccc(Cl)cc1 ZINC000048545457 569846352 /nfs/dbraw/zinc/84/63/52/569846352.db2.gz TYSANSKKDSGACY-UHFFFAOYSA-N 0 0 499.991 5.289 10 0 JKAERN COc1cc(/C=C/C(=O)Nc2c(Cl)cccc2Cl)ccc1OCc1ccccc1Cl ZINC000048545944 569846359 /nfs/dbraw/zinc/84/63/59/569846359.db2.gz GULXEQVOACKRPU-ZRDIBKRKSA-N 0 0 462.760 6.886 10 0 JKAERN COc1cc(/C=C/C(=O)Nc2c(Cl)cccc2Cl)ccc1OCc1ccc(Cl)cc1 ZINC000048545622 569846385 /nfs/dbraw/zinc/84/63/85/569846385.db2.gz GQSRRJKRCDHYKC-XYOKQWHBSA-N 0 0 462.760 6.886 10 0 JKAERN COc1cccc(/C=C/C(=O)Nc2ccccc2[N+](=O)[O-])c1OCc1ccc(Br)cc1 ZINC000048545349 569846389 /nfs/dbraw/zinc/84/63/89/569846389.db2.gz UAPBOVRWICWBTG-SDNWHVSQSA-N 0 0 483.318 5.597 10 0 JKAERN COc1cc(/C=C/C(=O)Nc2c(C)cccc2[N+](=O)[O-])ccc1OCc1ccc(Cl)cc1 ZINC000048545628 569846391 /nfs/dbraw/zinc/84/63/91/569846391.db2.gz KEHBMKRIFZNCOL-UKTHLTGXSA-N 0 0 452.894 5.796 10 0 JKAERN CCCC(=O)Nc1ccc([C@@H]2OC(=O)N(Cc3ccc(C)cc3)[C@@H]2C(=O)N[C@H](C)c2ccccc2)cc1 ZINC000104994810 569848644 /nfs/dbraw/zinc/84/86/44/569848644.db2.gz DBJPDGDBNPXOGG-MHWRTBLVSA-N 0 0 499.611 5.673 10 0 JKAERN C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@@]35CC[C@H](O)C[C@]45Br)[C@@H]1CC[C@H]2OC(=O)c1ccccc1 ZINC000118912653 569862859 /nfs/dbraw/zinc/86/28/59/569862859.db2.gz QCEBRVMVTXSMOA-CJKMNFIOSA-N 0 0 489.450 5.122 10 0 JKAERN CC(=O)O[C@@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@H]4[C@@H]3CC[C@@]2(Cl)C1 ZINC000118912626 569862863 /nfs/dbraw/zinc/86/28/63/569862863.db2.gz HNIYSGXUFDDONC-NKDQNCQPSA-N 0 0 465.162 8.401 10 0 JKAERN COC(=O)CC[C@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118914458 569862941 /nfs/dbraw/zinc/86/29/41/569862941.db2.gz ZKHVKSAMEUAGEN-ODVKLCFNSA-N 0 0 490.681 5.708 10 0 JKAERN CCCCCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118916564 569863163 /nfs/dbraw/zinc/86/31/63/569863163.db2.gz KXWDMNPRHKRGKB-QDOPHRPOSA-N 0 0 498.836 9.910 10 0 JKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](SC(=O)C5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921014 569863553 /nfs/dbraw/zinc/86/35/53/569863553.db2.gz HFBUOSIVBAWCKT-ZWWVIQJBSA-N 0 0 498.861 9.846 10 0 JKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921011 569863554 /nfs/dbraw/zinc/86/35/54/569863554.db2.gz DCSACTDNUXVJIG-VKAXMUNKSA-N 0 0 482.793 9.130 10 0 JKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](OC(=O)CC(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118920997 569863561 /nfs/dbraw/zinc/86/35/61/569863561.db2.gz YZLZRZONQINKEP-AESDPALKSA-N 0 0 496.698 8.892 10 0 JKAERN CCC(=O)S[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921091 569863606 /nfs/dbraw/zinc/86/36/06/569863606.db2.gz BVGDXTQOLWBUFC-NNJJVJDCSA-N 0 0 458.796 9.066 10 0 JKAERN CCC1(CC)CC(CC)(CC)c2c1cc1c(c2Br)C(CC)(CC)CC1(CC)CC ZINC000169422114 569868216 /nfs/dbraw/zinc/86/82/16/569868216.db2.gz SNWPVKQFJCNSIU-UHFFFAOYSA-N 0 0 461.572 9.488 10 0 JKAERN C[C@H]1[C@H](NC(=O)[C@@]2(O)c3ccccc3NC(=O)N2c2ccc(Cl)c(Cl)c2)CCC[C@@H]1C ZINC000169691940 569871417 /nfs/dbraw/zinc/87/14/17/569871417.db2.gz HZIMLPBPKUYGTR-OEDDDKJZSA-N 0 0 462.377 5.132 10 0 JKAERN O=C(Cn1nc(-c2ccc(Cl)cc2)sc1=Nc1cccc(Br)c1)c1ccccc1 ZINC000198717856 569873833 /nfs/dbraw/zinc/87/38/33/569873833.db2.gz HRSYTSOYGLIARF-LVWGJNHUSA-N 0 0 484.806 6.143 10 0 JKAERN C/C(=C/c1ccccc1)[C@H]1C(=O)N(c2ccccc2C)CC(=O)N1c1ccc(Br)cc1 ZINC000208305373 569875276 /nfs/dbraw/zinc/87/52/76/569875276.db2.gz ODNQFUGEYMTACX-MGIPWVDBSA-N 0 0 475.386 5.609 10 0 JKAERN COc1ccc(OC)c(N2CC(=O)N(c3ccc(C)c(C)c3)[C@H](/C(C)=C\c3ccccc3)C2=O)c1 ZINC000208307110 569875293 /nfs/dbraw/zinc/87/52/93/569875293.db2.gz CDJGFDFEKPEGFX-USPYDQLOSA-N 0 0 470.569 5.173 10 0 JKAERN O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CC[C@H](Oc2ccc(C(F)(F)F)cn2)CC1 ZINC000238853233 570047032 /nfs/dbraw/zinc/04/70/32/570047032.db2.gz ISPSOOYSNVVMMB-MQMHXKEQSA-N 0 0 481.824 6.284 10 0 JKAERN Fc1ccc([C@@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000247537107 570068458 /nfs/dbraw/zinc/06/84/58/570068458.db2.gz QUOJDPHJOKMGIJ-RSXGOPAZSA-N 0 0 463.339 7.528 10 0 JKAERN CC(=O)N1C[C@H](C)CC[C@]12O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C ZINC000253527851 570102687 /nfs/dbraw/zinc/10/26/87/570102687.db2.gz JXAZKNVJWYDQJY-OZTBERQKSA-N 0 0 455.683 5.546 10 0 JKAERN CC(=O)O[C@@H]1CC[C@@]2(C)[C@H]3CC(=O)[C@@H]4C5=C(CC[C@@H](C)[C@H]5C)CC(=O)[C@H]4[C@@]3(C)CC[C@@H]2C1(C)C ZINC000253589960 570103998 /nfs/dbraw/zinc/10/39/98/570103998.db2.gz ONUHBTUAGMBZGW-JHMMOPQKSA-N 0 0 468.678 6.800 10 0 JKAERN CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@H]5[C@@]4(C)C[C@](C)(O)[C@H]32)C1 ZINC000253592106 570104097 /nfs/dbraw/zinc/10/40/97/570104097.db2.gz WUOLVVJKTVPZAA-DCYAJKQPSA-N 0 0 488.709 5.726 10 0 JKAERN CC(=O)O[C@@H]1CC[C@]2(C)C(=CC[C@H]3[C@H]4C[C@@H](OCc5ccccc5)[C@@H](C(C)=O)[C@]4(C)CC[C@@H]32)C1 ZINC000253612206 570104746 /nfs/dbraw/zinc/10/47/46/570104746.db2.gz BRULHHMYAGHIAI-NQLIEIPNSA-N 0 0 464.646 6.281 10 0 JKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](Sc5nc(N)n[nH]5)CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253618132 570105153 /nfs/dbraw/zinc/10/51/53/570105153.db2.gz SARJQHMIJPXLAL-DRDFJRPPSA-N 0 0 484.798 7.889 10 0 JKAERN CC(=O)O[C@H]1CC[C@]2(C)[C@@H]3C=C[C@]45OC(=O)[C@@]6(CC[C@@H](C)[C@H](C)[C@@H]64)CC[C@@]5(C)[C@]3(C)CC[C@@H]2C1(C)C ZINC000261492127 570169937 /nfs/dbraw/zinc/16/99/37/570169937.db2.gz NCXOPROPMCEOMN-QQZGDQFHSA-N 0 0 496.732 7.111 10 0 biogenic JKAERN O=c1c(Cc2cccc3ccccc32)nc2c(Cc3ccccc3)[nH]c(-c3ccc(O)cc3)cn1-2 ZINC000263615921 570172878 /nfs/dbraw/zinc/17/28/78/570172878.db2.gz FZNHARHIJLPHFM-UHFFFAOYSA-N 0 0 457.533 5.706 10 0 JKAERN COc1ccc(CN(C)c2nc(CN3CCCC[C@H]3c3nccs3)nc3ccccc32)cc1OC ZINC000299801451 570177509 /nfs/dbraw/zinc/17/75/09/570177509.db2.gz YPVZNQJCQKVRLT-QFIPXVFZSA-N 0 0 489.645 5.467 10 0 JKAERN CC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)CC[C@]23C)OC1=O ZINC000299827020 570177837 /nfs/dbraw/zinc/17/78/37/570177837.db2.gz VJNOAOVMGNCSPJ-WJDWYOEMSA-N 0 0 464.646 6.625 10 0 biogenic JKAERN COc1ccccc1[C@H](O)P(=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C ZINC000407986703 570185621 /nfs/dbraw/zinc/18/56/21/570185621.db2.gz CVSLFBUWMMJKHH-ZJBOKCNDSA-N 0 0 494.653 7.834 10 0 JKAERN COc1ccccc1[C@H](O)[P@@](=O)(O[C@@H]1C[C@H](C)CC[C@@H]1C(C)C)O[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C ZINC000407986696 570185637 /nfs/dbraw/zinc/18/56/37/570185637.db2.gz CVSLFBUWMMJKHH-WIOASGTMSA-N 0 0 494.653 7.834 10 0 JKAERN CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000028637181 290689684 /nfs/dbraw/zinc/68/96/84/290689684.db2.gz XSQYWMLMQVUWSF-FXFLHSNUSA-N 0 0 458.727 6.949 10 0 biogenic,in-vitro JKAERN CC(C)(O)[C@@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H](O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000095099046 290689685 /nfs/dbraw/zinc/68/96/85/290689685.db2.gz RQBNSDSKUAGBOI-ZNYSIYOKSA-N 0 0 460.743 6.741 10 0 biogenic,in-vitro JKAERN CC(C)=CCC[C@H]1C(=O)O[C@H]2C[C@]3(C)C4=CC(=O)[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@H]12 ZINC000096023812 290691743 /nfs/dbraw/zinc/69/17/43/290691743.db2.gz OWDAIHNVLSQWBW-SQAWLGPQSA-N 0 0 468.678 6.029 10 0 biogenic JKAERN C/C=C(/C)C(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)C[C@@H](C)[C@H]1C)OCO3 ZINC000095911886 291551951 /nfs/dbraw/zinc/55/19/51/291551951.db2.gz PZUDCPSZWPLXKT-UKAZLUAFSA-N 0 0 498.572 5.496 10 0 biogenic,in-vitro JKAERN C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](CC(=O)Nc3cccc(O)c3)c3nc(-c4ccsc4)sc3C[C@H]12 ZINC000004222547 291595515 /nfs/dbraw/zinc/59/55/15/291595515.db2.gz ZMTYTWDBCLFMQC-NWVKHJTRSA-N 0 0 498.670 5.022 10 0 biogenic JKAERN O=C(c1ccc(CNc2[nH]c(=S)nc3ccccc32)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000002948975 194176982 /nfs/dbraw/zinc/17/69/82/194176982.db2.gz MGBUPCLOYOXRCY-UHFFFAOYSA-N 0 0 473.577 5.006 10 0 JKAERN Cc1sc2nc(-c3ccccc3Cl)n(Cc3csc(-c4ccc(Cl)cc4)n3)c(=O)c2c1C ZINC000003017703 194207668 /nfs/dbraw/zinc/20/76/68/194207668.db2.gz OGNCSSZDPHMALX-UHFFFAOYSA-N 0 0 498.460 7.220 10 0 JKAERN CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Oc1cc2oc(=O)cc(-c3ccccc3)c2cc1Cl ZINC000003104106 194226050 /nfs/dbraw/zinc/22/60/50/194226050.db2.gz ZNWUHATZFFPEPT-LJQANCHMSA-N 0 0 469.921 5.418 10 0 JKAERN Cc1ccc(-n2c3nnc(SCC(=O)c4cc(Cl)ccc4Cl)n3c3ccccc3c2=O)cc1 ZINC000003336541 194288119 /nfs/dbraw/zinc/28/81/19/194288119.db2.gz QIAJAUZQROKEJA-UHFFFAOYSA-N 0 0 495.391 5.624 10 0 JKAERN COc1ccc(Cl)cc1NC(=O)c1cc2nc(-c3ccc4c(c3)OCO4)cc(C(F)(F)F)n2n1 ZINC000003629392 194343605 /nfs/dbraw/zinc/34/36/05/194343605.db2.gz FTJQFNLGPNRHDZ-UHFFFAOYSA-N 0 0 490.825 5.058 10 0 JKAERN CC[C@@H](C)c1ccc(-n2c3nnc(SCC(=O)N(C(C)C)C(C)C)n3c3ccccc3c2=O)cc1 ZINC000003565238 194337835 /nfs/dbraw/zinc/33/78/35/194337835.db2.gz CMTFADPSLAZJDC-LJQANCHMSA-N 0 0 491.661 5.284 10 0 JKAERN Cc1cccc(C)c1NC(=O)C1(N(Cc2ccco2)C(=O)Cc2cc3ccccc3[nH]2)CCCCC1 ZINC000009434931 194781568 /nfs/dbraw/zinc/78/15/68/194781568.db2.gz BLTAVLUMSMCOSG-UHFFFAOYSA-N 0 0 483.612 6.291 10 0 JKAERN O=c1c2ccccc2n2c(SCc3ccc(F)cc3Cl)nnc2n1Cc1ccccc1 ZINC000009947054 195030733 /nfs/dbraw/zinc/03/07/33/195030733.db2.gz PPXAILTZWWKNTB-UHFFFAOYSA-N 0 0 450.926 5.177 10 0 JKAERN Cc1ccc(NC(=O)[C@@H](C)Sc2nnc3n2c2ccccc2c(=O)n3-c2cccc(C)c2C)c(C)c1 ZINC000012609476 195053499 /nfs/dbraw/zinc/05/34/99/195053499.db2.gz CKNNBPDSLIQFJL-HXUWFJFHSA-N 0 0 497.624 5.386 10 0 JKAERN CC[C@@H](C)N(C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1cccc(C)c1C)[C@H](C)CC ZINC000012609669 195053929 /nfs/dbraw/zinc/05/39/29/195053929.db2.gz XAQKZECNPFAGGF-RTBURBONSA-N 0 0 491.661 5.168 10 0 JKAERN Cc1ccc(-c2nc3cccnc3n2CCCNS(=O)(=O)c2ccc(C3CCCCC3)cc2)cc1 ZINC000021155429 195284518 /nfs/dbraw/zinc/28/45/18/195284518.db2.gz DUPIZPMKEOTLKZ-UHFFFAOYSA-N 0 0 488.657 5.823 10 0 JKAERN Cc1ccc(CN2C(=O)CSc3c(c4ccccc4n3C)[C@@H]2C(=O)NCc2ccc(F)cc2)cc1 ZINC000021912730 195330943 /nfs/dbraw/zinc/33/09/43/195330943.db2.gz ALXPDJRJLKJXJQ-AREMUKBSSA-N 0 0 487.600 5.118 10 0 JKAERN COc1ccccc1[C@H](CC(=O)C[C@@H](c1ccccc1OC)C1CCCCC1)C1CCCCC1 ZINC000095933796 129940454 /nfs/dbraw/zinc/94/04/54/129940454.db2.gz RTNAHHMUKMRBQN-FQLXRVMXSA-N 0 0 462.674 8.081 10 0 JKAERN Cc1ccc(C)c([C@H](CC(=O)C[C@H](c2cc(C)ccc2C)C2CCCCC2)C2CCCCC2)c1 ZINC000095933789 129940517 /nfs/dbraw/zinc/94/05/17/129940517.db2.gz TYPHVAPOTVEDCU-CZFRINIUSA-N 0 0 458.730 9.298 10 0 JKAERN CCC(=O)N1CCc2ccc(O[C@H](C)C(=O)NCc3cccc(C)c3)cc2[C@@H]1c1cccc(C)c1 ZINC000096281187 130026963 /nfs/dbraw/zinc/02/69/63/130026963.db2.gz JKKLDFXGQNVNEH-MNNSJKJDSA-N 0 0 470.613 5.271 10 0 JKAERN CCC(=O)N1CCc2ccc(O[C@H](C)C(=O)NCc3cccc(C)c3)cc2[C@H]1c1cccc(C)c1 ZINC000096281188 130027075 /nfs/dbraw/zinc/02/70/75/130027075.db2.gz JKKLDFXGQNVNEH-KPURRNSFSA-N 0 0 470.613 5.271 10 0 JKAERN O=C(CSc1ncccc1C(=O)N1CCC(Cc2ccccc2)CC1)Nc1ccc(F)c(F)c1 ZINC000096286865 130029734 /nfs/dbraw/zinc/02/97/34/130029734.db2.gz OMHCIJSHFZSSMV-UHFFFAOYSA-N 0 0 481.568 5.186 10 0 JKAERN CCCC[C@@H](CC)C(=O)OCCC(=O)CCC(=O)CCC(=O)CCOC(=O)[C@H](CC)CCCC ZINC000096334466 130071918 /nfs/dbraw/zinc/07/19/18/130071918.db2.gz PIJGFLKELLIZCD-FGZHOGPDSA-N 0 0 482.658 5.554 10 0 JKAERN Cc1cccc(S(=O)(=O)N2CCCN(C3=Nc4ccc(C)cc4Oc4ccc(C)cc43)CC2)c1 ZINC000096503536 130110716 /nfs/dbraw/zinc/11/07/16/130110716.db2.gz JIMLEWSQMHGZFQ-UHFFFAOYSA-N 0 0 475.614 5.192 10 0 JKAERN CC(=O)Nc1ccc(SCC(=O)N2N=C3/C(=C\c4ccco4)CCC[C@H]3[C@H]2c2ccco2)cc1 ZINC000096504073 130111790 /nfs/dbraw/zinc/11/17/90/130111790.db2.gz BTJNBULSENHTKJ-MUYXDOLNSA-N 0 0 475.570 5.746 10 0 JKAERN CC(C)(C)OC(=O)N1CCC(CNc2nc3ccccc3n2Cc2c(Cl)cccc2Cl)CC1 ZINC000095083915 518801971 /nfs/dbraw/zinc/80/19/71/518801971.db2.gz MYMLXEOFVQJXBD-UHFFFAOYSA-N 0 0 489.447 6.450 10 0 JKAERN CC(C)(C)OC(=O)N1CCC(Oc2nc3ccccc3n2Cc2c(Cl)cccc2Cl)CC1 ZINC000095083569 518802083 /nfs/dbraw/zinc/80/20/83/518802083.db2.gz WJHCXCQFPDYHRX-UHFFFAOYSA-N 0 0 476.404 6.170 10 0 JKAERN CC(C)(C)OC(=O)N1CCCC[C@@H]1COc1nc2ccccc2n1Cc1c(F)cccc1Cl ZINC000095086622 518803894 /nfs/dbraw/zinc/80/38/94/518803894.db2.gz VSEKSQAKPUCAKC-QGZVFWFLSA-N 0 0 473.976 6.046 10 0 JKAERN CC(C)(C)OC(=O)N1CCC[C@H](Nc2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)C1 ZINC000095084755 518807474 /nfs/dbraw/zinc/80/74/74/518807474.db2.gz LDUHSOYDMDTMSO-SFHVURJKSA-N 0 0 475.420 6.203 10 0 JKAERN CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2ccccc2n1Cc1cc(Cl)ccc1Cl ZINC000095085898 518809166 /nfs/dbraw/zinc/80/91/66/518809166.db2.gz OUKSBSKXZIAKKU-SFHVURJKSA-N 0 0 476.404 6.170 10 0 JKAERN CC(C)(C)OC(=O)N1CC[C@H](COc2nc3ccccc3n2Cc2ccc(Cl)cc2Cl)C1 ZINC000095084102 518815225 /nfs/dbraw/zinc/81/52/25/518815225.db2.gz GXGIOTTUFLEMQW-INIZCTEOSA-N 0 0 476.404 6.027 10 0 JKAERN CC(C)(C)c1cc2nc(C(=O)N3CCC(Cc4ccccc4)CC3)cc(-c3ccccc3F)n2n1 ZINC000034832407 519007294 /nfs/dbraw/zinc/00/72/94/519007294.db2.gz JAMNTIMZAXMLNC-UHFFFAOYSA-N 0 0 470.592 5.928 10 0 JKAERN CC(C)CC(=O)N1CCc2ccc(O[C@@H](C)C(=O)Nc3ccccc3)cc2[C@@H]1c1cccc(F)c1 ZINC000037602063 519583987 /nfs/dbraw/zinc/58/39/87/519583987.db2.gz OTBVUHSXZHPVBU-MMTVBGGISA-N 0 0 474.576 5.752 10 0 JKAERN CC(C)CCNC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2)n1 ZINC000016461800 519662333 /nfs/dbraw/zinc/66/23/33/519662333.db2.gz OXKAODQQFJYBHH-UHFFFAOYSA-N 0 0 453.593 5.052 10 0 JKAERN CC(C)CN(CC(=O)N1CCc2sccc2[C@H]1c1ccccc1)C(=O)[C@@H]1C[C@H]1c1ccccc1 ZINC000016486306 519710015 /nfs/dbraw/zinc/71/00/15/519710015.db2.gz PKTBVTJUNWRVJA-BXTSTYNKSA-N 0 0 472.654 5.511 10 0 JKAERN CC(=O)Nc1ccc(S(=O)(=O)n2c3ccccc3nc2SCc2cccc(F)c2)cc1Cl ZINC000006296852 519732071 /nfs/dbraw/zinc/73/20/71/519732071.db2.gz DVHKISMRHGXWAH-UHFFFAOYSA-N 0 0 489.981 5.317 10 0 JKAERN CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](OC(C)=O)/C(=C/c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000013467295 519757079 /nfs/dbraw/zinc/75/70/79/519757079.db2.gz VUCBIDHGTAAXMW-NVPFRZTISA-N 0 0 464.646 6.586 10 0 JKAERN CC(=O)O[C@H]1CC[C@@H]2[C@](C)(CC[C@@H]3[C@@]4(C)CC[C@@]5(C)CCC(C)(C)C[C@H]5[C@]4(C)CC[C@]32C)[C@H]1C ZINC000034124040 519757798 /nfs/dbraw/zinc/75/77/98/519757798.db2.gz NXKDUDYUASKXAY-CSVRJXMTSA-N 0 0 470.782 8.820 10 0 biogenic,in-vitro JKAERN CC(C)COc1ccc(CN(Cc2ccncc2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000012219107 519762951 /nfs/dbraw/zinc/76/29/51/519762951.db2.gz PBFDEBLIKWSVGU-UHFFFAOYSA-N 0 0 478.536 5.526 10 0 JKAERN CC(C)OCCCn1c2nnc(SCc3cccc(Cl)c3)n2c2ccc(Cl)cc2c1=O ZINC000033256522 519765140 /nfs/dbraw/zinc/76/51/40/519765140.db2.gz ZMBRBNKMSIKKMG-UHFFFAOYSA-N 0 0 477.417 5.458 10 0 JKAERN CC(C)OCCCn1c2nnc(SCc3ccc(Cl)cc3)n2c2ccc(Cl)cc2c1=O ZINC000033256521 519765143 /nfs/dbraw/zinc/76/51/43/519765143.db2.gz ZKOBECZPYJKDFA-UHFFFAOYSA-N 0 0 477.417 5.458 10 0 JKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@H]2/C(=C/[C@@H]3C4=C(CS3(=O)=O)CC[C@H](O)C4)CCC[C@@]21C ZINC000026522822 519789746 /nfs/dbraw/zinc/78/97/46/519789746.db2.gz LYTLCKCMCADGOA-BXKIDZFASA-N 0 0 460.724 6.252 10 0 JKAERN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](O)c1ccccc1 ZINC000012506552 519803245 /nfs/dbraw/zinc/80/32/45/519803245.db2.gz DQRWNVQUCUAZIB-OLROAREZSA-N 0 0 464.627 7.825 10 0 JKAERN CCCNC(=O)Cn1c2c(-c3ccc(Cl)c(Cl)c3)sc(=S)n2c2ccccc2c1=O ZINC000021658223 519882339 /nfs/dbraw/zinc/88/23/39/519882339.db2.gz MDODVRUGAHOUEH-UHFFFAOYSA-N 0 0 478.426 5.545 10 0 JKAERN CCCCNC(=O)Cn1c2c(-c3ccc(Cl)c(Cl)c3)sc(=S)n2c2ccccc2c1=O ZINC000021658232 520632504 /nfs/dbraw/zinc/63/25/04/520632504.db2.gz RDXITAQZPJRFEF-UHFFFAOYSA-N 0 0 492.453 5.935 10 0 JKAERN CC1(C)[C@H](C(=O)N[C@@H](NC(=S)Nc2ccccc2)C(Cl)(Cl)Cl)[C@H]1C=C(Cl)Cl ZINC000012524149 520647222 /nfs/dbraw/zinc/64/72/22/520647222.db2.gz VSZJFUXOKDXDOF-OSMZGAPFSA-N 0 0 489.683 5.377 10 0 JKAERN CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C(F)(F)F)cc2)CC(=O)N1Cc1ccc(F)c(F)c1 ZINC000037576338 520815616 /nfs/dbraw/zinc/81/56/16/520815616.db2.gz IXCZDHLDRNUTSW-GOSISDBHSA-N 0 0 467.434 5.725 10 0 JKAERN CCOc1ccc(CCNC(=S)N(Cc2cccnc2)C[C@H]2CC=CCC2)cc1OCC ZINC000020177389 520954053 /nfs/dbraw/zinc/95/40/53/520954053.db2.gz WXEWOUQSZMNUQL-QFIPXVFZSA-N 0 0 453.652 5.155 10 0 JKAERN CCOc1ccc(CCNC(=S)N(Cc2c(F)cccc2Cl)C[C@H]2CCCO2)cc1OCC ZINC000020177349 520954119 /nfs/dbraw/zinc/95/41/19/520954119.db2.gz ZOWZFXHBVJQXTK-LJQANCHMSA-N 0 0 495.060 5.375 10 0 JKAERN CCOc1ccc(CCNC(=S)N(Cc2ccccc2)Cc2ccccc2Cl)cc1OCC ZINC000020177365 520954827 /nfs/dbraw/zinc/95/48/27/520954827.db2.gz BOLWJOASWLVVTE-UHFFFAOYSA-N 0 0 483.077 6.257 10 0 JKAERN CC1CCN(C(=O)Cn2c3c(-c4cccc(F)c4)sc(=S)n3c3ccccc3c2=O)CC1 ZINC000033255222 520982524 /nfs/dbraw/zinc/98/25/24/520982524.db2.gz QGIOFEAHEBRFMB-UHFFFAOYSA-N 0 0 467.591 5.110 10 0 JKAERN CCC(=O)Nc1cccc([C@@H]2OC(=O)N(Cc3ccc(C)cc3)[C@H]2C(=O)Nc2ccc(F)cc2)c1 ZINC000036219139 521227751 /nfs/dbraw/zinc/22/77/51/521227751.db2.gz NTTITLGEBNZWDO-RPBOFIJWSA-N 0 0 475.520 5.183 10 0 JKAERN CCCN(C)c1cc(C(C)C)nc(SCc2ccc(C(=O)N(C)Cc3ccccc3)cc2)n1 ZINC000036049798 521516515 /nfs/dbraw/zinc/51/65/15/521516515.db2.gz LNYIDJAYIIZCDS-UHFFFAOYSA-N 0 0 462.663 6.011 10 0 JKAERN CCCN(CC(=O)N1CCn2cccc2[C@@H]1c1ccc(C)cc1)C(=O)Nc1ccc(SC)cc1 ZINC000035471448 521540475 /nfs/dbraw/zinc/54/04/75/521540475.db2.gz FNZMPYHEGFUIEC-SANMLTNESA-N 0 0 476.646 5.394 10 0 JKAERN CCCN(CC(=O)N1CCn2cccc2[C@H]1c1ccc(C)cc1)C(=O)Nc1ccc(SC)cc1 ZINC000035471450 521540533 /nfs/dbraw/zinc/54/05/33/521540533.db2.gz FNZMPYHEGFUIEC-AREMUKBSSA-N 0 0 476.646 5.394 10 0 JKAERN CCN1c2cc(C(=O)NCCCSC3CCCCC3)ccc2[S@](=O)c2ccccc2C1=O ZINC000020242931 521730250 /nfs/dbraw/zinc/73/02/50/521730250.db2.gz NBXSMFQTNLYYCH-YTTGMZPUSA-N 0 0 470.660 5.019 10 0 JKAERN COC(=O)c1ccccc1CC[C@@H](O)c1cccc(/C=C\c2ccc3ccc(Cl)cc3n2)c1 ZINC000071609132 522260809 /nfs/dbraw/zinc/26/08/09/522260809.db2.gz KPCSDMZEMDMWKQ-GFOJTHJDSA-N 0 0 457.957 6.511 10 0 JKAERN COc1cc(CN(Cc2cccnc2)C(=O)c2ccc(C(F)(F)F)cc2)ccc1O[C@H]1CCOC1 ZINC000012213871 522362333 /nfs/dbraw/zinc/36/23/33/522362333.db2.gz DYFRDOXXYJJTJF-QFIPXVFZSA-N 0 0 486.490 5.119 10 0 JKAERN CC[C@@H](C)c1ccc(-n2c3nnc(SCC(=O)Nc4ccccc4C)n3c3ccccc3c2=O)cc1 ZINC000002652179 522427705 /nfs/dbraw/zinc/42/77/05/522427705.db2.gz NHYNCBJGLVBMDF-GOSISDBHSA-N 0 0 497.624 5.586 10 0 JKAERN COCc1ccc(C(=O)N2CCC(c3nc(-c4ccncc4)ncc3-c3cccc(C)c3)CC2)o1 ZINC000012219063 522945473 /nfs/dbraw/zinc/94/54/73/522945473.db2.gz KEYJPMIKNHMQFF-UHFFFAOYSA-N 0 0 468.557 5.273 10 0 JKAERN COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)c4ccc5ccccc5c4)c(C)o3)cc2)o1 ZINC000014889440 522967734 /nfs/dbraw/zinc/96/77/34/522967734.db2.gz FXRZLYMMIBKURU-UHFFFAOYSA-N 0 0 495.535 5.725 10 0 JKAERN COc1cc2c(=O)[nH]c3c(C(=O)Nc4cc(Cl)ccc4C)sc(=S)n3c2cc1OC ZINC000033251476 522990722 /nfs/dbraw/zinc/99/07/22/522990722.db2.gz TZDJBLXYTHJAMM-UHFFFAOYSA-N 0 0 461.952 5.215 10 0 JKAERN COc1cc2c(cc1OC)[C@H](c1cccc(C(F)(F)F)c1)N(C(=O)/C=C/c1ccccc1)CC2 ZINC000023449524 523048085 /nfs/dbraw/zinc/04/80/85/523048085.db2.gz UMLRAHUMFYGYEY-GIPLCNRYSA-N 0 0 467.487 5.910 10 0 JKAERN COc1ccc(-c2onc3c2CCc2ccccc2-3)cc1NC(=O)/C=C/c1cccc(C(F)(F)F)c1 ZINC000025151562 523306050 /nfs/dbraw/zinc/30/60/50/523306050.db2.gz ZMORLYYQWYJKOF-NTEUORMPSA-N 0 0 490.481 6.787 10 0 JKAERN COc1ccc(-n2c(CCNC(=O)c3ccc(C)cc3)nnc2SCC2CCCCC2)cc1 ZINC000014986977 523317374 /nfs/dbraw/zinc/31/73/74/523317374.db2.gz IXUGDOMAZHNLFM-UHFFFAOYSA-N 0 0 464.635 5.229 10 0 JKAERN COc1ccc(C(=O)N[C@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)cc1OC ZINC000014880940 523736789 /nfs/dbraw/zinc/73/67/89/523736789.db2.gz SSILYPNVIVOMFM-JOCHJYFZSA-N 0 0 494.661 5.219 10 0 JKAERN COCCN(Cc1cc2cc3c(cc2nc1-c1cccc(Cl)c1)OCO3)C(=O)Cc1ccsc1 ZINC000012246792 523742018 /nfs/dbraw/zinc/74/20/18/523742018.db2.gz GPUOQFJRXMJRFQ-UHFFFAOYSA-N 0 0 495.000 5.563 10 0 JKAERN COc1ccc(C)cc1NC(=O)N1CCOc2ccc(COCc3ccc(F)cc3)cc2C1 ZINC000033297077 523831701 /nfs/dbraw/zinc/83/17/01/523831701.db2.gz BZARIYMLBCOIEX-UHFFFAOYSA-N 0 0 450.510 5.286 10 0 JKAERN COc1ccc(CN(Cc2cc3c(OC)ccc(OC)c3nc2N(C)C)C(=O)c2ccc(C)cc2)cc1 ZINC000014991227 524013836 /nfs/dbraw/zinc/01/38/36/524013836.db2.gz NZEYZECQTPASNU-UHFFFAOYSA-N 0 0 499.611 5.478 10 0 JKAERN CCc1cccc(C)c1NC(=O)CC1CCN(C(=O)c2ccc3oc(-c4ccc(C)cc4)nc3c2)CC1 ZINC000065006238 524062824 /nfs/dbraw/zinc/06/28/24/524062824.db2.gz IPDFQOOGOOYSSM-UHFFFAOYSA-N 0 0 495.623 6.555 10 0 JKAERN Cc1ccc(C)c(Cn2c3c(-c4ccc(Cl)cc4)sc(=S)n3c3ccccc3c2=O)c1 ZINC000020378378 524111258 /nfs/dbraw/zinc/11/12/58/524111258.db2.gz ZDRAHDOGDODSRS-UHFFFAOYSA-N 0 0 463.027 7.031 10 0 JKAERN C[C@@H]1CCCN(C(=O)Cn2c3c(-c4ccccc4F)sc(=S)n3c3ccccc3c2=O)C1 ZINC000033255218 524194485 /nfs/dbraw/zinc/19/44/85/524194485.db2.gz WEYAPZVGVAYDRE-OAHLLOKOSA-N 0 0 467.591 5.110 10 0 JKAERN C[C@@H](C(=O)NCc1ccc(F)cc1)n1c2ccccc2s/c1=N\C(=O)c1cccc(Cl)c1 ZINC000037428011 524208200 /nfs/dbraw/zinc/20/82/00/524208200.db2.gz PBVFEBGCKRUGGQ-PDJVBKOQSA-N 0 0 467.953 5.114 10 0 JKAERN Cc1cccc(C)c1-n1c2nnc(SCc3csc(-c4ccccc4)n3)n2c2ccccc2c1=O ZINC000002648666 524242480 /nfs/dbraw/zinc/24/24/80/524242480.db2.gz NDYNWFUEOWRKTK-UHFFFAOYSA-N 0 0 495.633 6.066 10 0 JKAERN COc1ccc(N2C(=O)CC[C@H](C(=O)N[C@@H]3CCC[C@@H](C)[C@@H]3C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000020113705 524388444 /nfs/dbraw/zinc/38/84/44/524388444.db2.gz SLTJKXSRYZXGAJ-VYZMNACGSA-N 0 0 452.570 5.260 10 0 JKAERN Cc1ccc(CN2C(=O)O[C@H](c3ccc(NC(=O)c4cccc(C)c4)cc3)[C@H]2C(=O)NC(C)C)cc1 ZINC000036217081 524430267 /nfs/dbraw/zinc/43/02/67/524430267.db2.gz VNCIICAAGVRWNC-IZZNHLLZSA-N 0 0 485.584 5.142 10 0 JKAERN COc1ccccc1CNC(=O)[C@@H]1C[C@@H](Sc2ccc(F)cc2)CN1Cc1ccccc1F ZINC000014879060 524474359 /nfs/dbraw/zinc/47/43/59/524474359.db2.gz CSJCMIRPFQWITK-VWNXMTODSA-N 0 0 468.569 5.025 10 0 JKAERN Cc1ccc(N2CCCN(Cc3ccccc3F)C2=O)c(NC(=O)c2ccccc2Cl)c1 ZINC000034735672 524946642 /nfs/dbraw/zinc/94/66/42/524946642.db2.gz YZJOCMJEBYHSCV-UHFFFAOYSA-N 0 0 451.929 5.872 10 0 JKAERN Cc1ccccc1C(=O)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccc(F)cc1)C(C)(C)C ZINC000036121559 525043624 /nfs/dbraw/zinc/04/36/24/525043624.db2.gz JYDZAHOOZKHNQH-DEOSSOPVSA-N 0 0 494.632 5.641 10 0 JKAERN Cc1ccccc1N1CCN(C2=NC(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)S2)CC1 ZINC000002299291 525223647 /nfs/dbraw/zinc/22/36/47/525223647.db2.gz OBGNWBMHCJTAJY-HAHDFKILSA-N 0 0 498.435 6.354 10 0 JKAERN COc1ccc([C@@H]2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2cc(OC)ccc2OC)cc1 ZINC000021880042 525277383 /nfs/dbraw/zinc/27/73/83/525277383.db2.gz WLESWKJXTDMPGZ-AREMUKBSSA-N 0 0 491.975 6.027 10 0 JKAERN C[C@@H](NC(=O)c1cc(Br)c(Br)s1)c1ccc(Br)cc1 ZINC000095081694 525306633 /nfs/dbraw/zinc/30/66/33/525306633.db2.gz LTBMFBMBMARXTQ-SSDOTTSWSA-N 0 0 468.008 5.527 10 0 JKAERN Cc1ccccc1[C@@H]1c2ccsc2CCN1C(=O)CN(C(=O)/C=C/c1ccccc1)C1CC1 ZINC000016529543 525396711 /nfs/dbraw/zinc/39/67/11/525396711.db2.gz JMJJQZGRBHAADJ-FUCFDFLFSA-N 0 0 456.611 5.235 10 0 JKAERN Cc1ccc(OC[C@H]2c3ccsc3CCN2C(=O)CN(C(=O)c2cccs2)C2CC2)c(C)c1 ZINC000036118665 525440679 /nfs/dbraw/zinc/44/06/79/525440679.db2.gz RCKCKUBXPAVCDI-NRFANRHFSA-N 0 0 480.655 5.236 10 0 JKAERN COc1cccc(-c2nc3cc4c(cc3cc2CN(C(=O)c2cncs2)C2CC2)CCC4)c1OC ZINC000012243519 525729253 /nfs/dbraw/zinc/72/92/53/525729253.db2.gz TWQRFYVMHYPBLM-UHFFFAOYSA-N 0 0 485.609 5.669 10 0 JKAERN COc1cccc(C[C@H](C2CCN(C(=O)c3cccc(F)c3F)CC2)N(C)C(=O)c2ccsc2)c1 ZINC000014952923 526077469 /nfs/dbraw/zinc/07/74/69/526077469.db2.gz AQZNTRYCTMBDBG-XMMPIXPASA-N 0 0 498.595 5.271 10 0 JKAERN Cc1ccc2c(c1)c(=O)n(CCCOC(C)C)c1nnc(SCc3cccc(Cl)c3)n12 ZINC000033256499 526216724 /nfs/dbraw/zinc/21/67/24/526216724.db2.gz WBFZJPSTFKUUAJ-UHFFFAOYSA-N 0 0 456.999 5.113 10 0 JKAERN Cc1ccc2c(c1)c(=O)n(CCCOC(C)C)c1nnc(SCc3ccc(Cl)cc3)n12 ZINC000033256498 526216900 /nfs/dbraw/zinc/21/69/00/526216900.db2.gz VFQKUKMHDBFNJZ-UHFFFAOYSA-N 0 0 456.999 5.113 10 0 JKAERN Cc1ccc(C)c(-c2csc3[nH]c(CN(Cc4ccccc4)C[C@H](O)COC(C)C)nc(=O)c23)c1 ZINC000036206511 526256033 /nfs/dbraw/zinc/25/60/33/526256033.db2.gz UTQSKEJSVBVCKA-QFIPXVFZSA-N 0 0 491.657 5.057 10 0 JKAERN O=C(NCCc1ccc(Cl)cc1)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12 ZINC000033251459 526404987 /nfs/dbraw/zinc/40/49/87/526404987.db2.gz GVZFKFXVASDNPP-UHFFFAOYSA-N 0 0 494.823 5.372 10 0 JKAERN Ic1nn(C(c2ccccc2)(c2ccccc2)c2ccccc2)c2cccnc12 ZINC000089219948 526428570 /nfs/dbraw/zinc/42/85/70/526428570.db2.gz RMGWVSPBNAKJCT-UHFFFAOYSA-N 0 0 487.344 5.876 10 0 JKAERN c1ccc(-n2c3ccccc3nc2-c2cccc(-c3nc4ccccc4n3-c3ccccc3)c2)cc1 ZINC000082048476 526458355 /nfs/dbraw/zinc/45/83/55/526458355.db2.gz DAVNJLZAOBMRAT-UHFFFAOYSA-N 0 0 462.556 7.698 10 0 JKAERN O=C(CC[C@@H]1C(=O)N(c2ccc(F)cc2)[C@@H]1c1ccc(OCc2ccccc2)cc1)c1ccc(F)cc1 ZINC000071609426 526547499 /nfs/dbraw/zinc/54/74/99/526547499.db2.gz BVYNXBNCXPJQCW-MFMCTBQISA-N 0 0 497.541 6.911 10 0 JKAERN Cc1nc(C(=O)N(Cc2cccc(OCCc3ccccc3F)c2)C[C@@H]2CCCO2)cs1 ZINC000014880287 526637066 /nfs/dbraw/zinc/63/70/66/526637066.db2.gz JQTULLVRFOOGPX-QFIPXVFZSA-N 0 0 454.567 5.034 10 0 JKAERN O=C(NCc1ccccc1)c1coc(CN(Cc2cccc(Oc3ccccc3)c2)CC2CC2)n1 ZINC000036082788 526739672 /nfs/dbraw/zinc/73/96/72/526739672.db2.gz VDKPQQNPCXXVAR-UHFFFAOYSA-N 0 0 467.569 5.809 10 0 JKAERN Cc1oc(-c2ccccc2NC(=O)CCOc2ccccc2)nc1CNC(=O)[C@@H](C)c1ccccc1 ZINC000012281498 526742585 /nfs/dbraw/zinc/74/25/85/526742585.db2.gz DKDVWABUMXVOFR-FQEVSTJZSA-N 0 0 483.568 5.478 10 0 JKAERN Cc1oc(-c2ccccc2NC(=O)CCOc2ccccc2)nc1CNC(=O)[C@H](C)c1ccccc1 ZINC000012281497 526742737 /nfs/dbraw/zinc/74/27/37/526742737.db2.gz DKDVWABUMXVOFR-HXUWFJFHSA-N 0 0 483.568 5.478 10 0 JKAERN O=C(c1cccc(F)c1)N1CCOc2c(cc(-c3csc4ccccc43)cc2O[C@H]2CCOC2)C1 ZINC000014996729 526763970 /nfs/dbraw/zinc/76/39/70/526763970.db2.gz KFDAGSYDYGPKPH-QFIPXVFZSA-N 0 0 489.568 5.910 10 0 JKAERN O=C(c1cscn1)N1CCOc2ccc([C@@H](O)C(c3ccccc3)c3ccccc3)cc2C1 ZINC000014976999 526911581 /nfs/dbraw/zinc/91/15/81/526911581.db2.gz UICBHYCYYFTGOJ-AREMUKBSSA-N 0 0 456.567 5.043 10 0 JKAERN Cc1nc(N2N=C3/C(=C\c4ccc(F)cc4)CCC[C@H]3[C@@H]2c2ccc(F)cc2)sc1C(=O)N(C)C ZINC000033678997 526973626 /nfs/dbraw/zinc/97/36/26/526973626.db2.gz CZENQEBSMFTWFN-REMZFWLDSA-N 0 0 492.595 6.233 10 0 JKAERN Cc1nc2c(s1)c(-c1ccccc1)nnc2N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000073666731 527113601 /nfs/dbraw/zinc/11/36/01/527113601.db2.gz GCINRIGRZBPLCK-UHFFFAOYSA-N 0 0 455.509 5.407 10 0 JKAERN O=C(Nc1ccc(-c2ccccc2)cc1)c1sc(=S)n2c1[nH]c(=O)c1cc3c(cc12)OCO3 ZINC000033251518 527137679 /nfs/dbraw/zinc/13/76/79/527137679.db2.gz WVXUOLNUDCGCIB-UHFFFAOYSA-N 0 0 473.535 5.632 10 0 JKAERN O=C(Nc1ccc(F)c(F)c1)c1cc2cc(C3(O)CCN(Cc4ccc(F)cc4F)CC3)ccc2o1 ZINC000012327570 527195578 /nfs/dbraw/zinc/19/55/78/527195578.db2.gz GSHOMFYLHZVDOD-UHFFFAOYSA-N 0 0 498.476 5.725 10 0 JKAERN O=S(=O)(Cc1ccccc1)N1CCC(n2c3ccc(C(F)(F)F)cc3nc2[C@@H]2CCCO2)CC1 ZINC000014981950 527195567 /nfs/dbraw/zinc/19/55/67/527195567.db2.gz JZOIXGNNAARDSN-QFIPXVFZSA-N 0 0 493.551 5.074 10 0 JKAERN O=c1c2ccccc2n2c(=S)sc(-c3ccc(F)cc3)c2n1Cc1ccccc1Cl ZINC000020378454 527463753 /nfs/dbraw/zinc/46/37/53/527463753.db2.gz UZXNCMDKYPLZLF-UHFFFAOYSA-N 0 0 452.963 6.553 10 0 JKAERN Cn1nc(COCc2ccc(Cl)cc2)c2c1CCN(C(=O)c1ccccc1C(F)(F)F)C2 ZINC000033140416 527556133 /nfs/dbraw/zinc/55/61/33/527556133.db2.gz LGNGSFBQIQPGIT-UHFFFAOYSA-N 0 0 463.887 5.008 10 0 JKAERN O=C(/C=C\c1ccccc1)N[C@@H](NC(=S)Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl ZINC000033387663 527658288 /nfs/dbraw/zinc/65/82/88/527658288.db2.gz TVNBASWNLOIQML-BCTQVIJGSA-N 0 0 463.217 5.152 10 0 JKAERN CCC/C=C/c1c(C(C)C)nc(C(C)C)c([C@@H](C)O)c1-c1ccc(F)cc1OCc1ccccc1 ZINC000095937883 535225698 /nfs/dbraw/zinc/22/56/98/535225698.db2.gz VDZAYKJNNJNHCB-RCJYHZQCSA-N 0 0 475.648 8.580 10 0 JKAERN COc1ccc([C@H](CC(=O)C[C@@H](c2ccc(OC)cc2)C2CCCCC2)C2CCCCC2)cc1 ZINC000095933824 536907708 /nfs/dbraw/zinc/90/77/08/536907708.db2.gz WKQUZVZTGLYBGD-FIRIVFDPSA-N 0 0 462.674 8.081 10 0 JKAERN COc1ccc2c(c1)Oc1cc(C)ccc1N=C2N1CCCN(C(=O)NCc2cccc(C)c2)CC1 ZINC000096503400 537003215 /nfs/dbraw/zinc/00/32/15/537003215.db2.gz GWDLJBZMINOLJT-UHFFFAOYSA-N 0 0 484.600 5.414 10 0 JKAERN COC(=O)c1c2cc(C(=O)c3ccccc3)ccn2c(C(=O)c2ccc3ccccc3c2)c1C(=O)OC ZINC000001098869 553906809 /nfs/dbraw/zinc/90/68/09/553906809.db2.gz SZWAONKISILFFW-UHFFFAOYSA-N 0 0 491.499 5.128 10 0 JKAERN Cc1ccc(CN2C(=O)c3ccccc3SC[C@@]2(C)C(=O)Nc2ccc(N(C)C)cc2)cc1 ZINC000001410584 553966941 /nfs/dbraw/zinc/96/69/41/553966941.db2.gz OHDJGYJUAKOHBD-MHZLTWQESA-N 0 0 459.615 5.207 10 0 JKAERN Cc1ccc(NC(=O)c2ccc(S(=O)(=O)c3ccc(C(=O)Nc4ccc(C)cc4)cc3)cc2)cc1 ZINC000003139508 554426731 /nfs/dbraw/zinc/42/67/31/554426731.db2.gz XYKWBUCPCYWPAV-UHFFFAOYSA-N 0 0 484.577 5.641 10 0 JKAERN CSc1nc(Cl)c(Cc2ccc(OC(C)C)cc2)c([N-]S(=O)(=O)c2ccc(C)cc2)n1 ZINC000003147044 554427640 /nfs/dbraw/zinc/42/76/40/554427640.db2.gz VYBGEZRLLBWNDH-UHFFFAOYSA-N 0 0 478.039 5.339 10 0 JKAERN COc1cc(CN/C(C)=C/c2nsc(Nc3ccc(Cl)cc3Cl)n2)cc(OC)c1OC ZINC000005909394 554495222 /nfs/dbraw/zinc/49/52/22/554495222.db2.gz NPKCOAPIKNCSCJ-KPKJPENVSA-N 0 0 481.405 5.765 10 0 JKAERN O=S(=O)(c1ccc(Br)cc1)n1c2ccccc2nc1SCc1ccccc1F ZINC000006296830 554528068 /nfs/dbraw/zinc/52/80/68/554528068.db2.gz JQYKVELHFNIGQS-UHFFFAOYSA-N 0 0 477.380 5.467 10 0 JKAERN CCC(=O)Nc1ccc(C)cc1-c1nc2ccccc2n([C@@H](C)C(=O)Nc2ccccc2CC)c1=O ZINC000008587493 554601614 /nfs/dbraw/zinc/60/16/14/554601614.db2.gz JAJBMCBFWZVYNU-IBGZPJMESA-N 0 0 482.584 5.483 10 0 JKAERN Cc1ccc([C@@H]2C3=C(N=c4s/c(=C/c5c[nH]c6ccccc56)c(=O)n42)c2ccccc2CC3)cc1 ZINC000008757183 554659779 /nfs/dbraw/zinc/65/97/79/554659779.db2.gz UHHIPNYCDVXEKQ-UQDCTOEPSA-N 0 0 473.601 5.108 10 0 JKAERN CCN(Cc1ccccc1)C(=O)CCCN1C(=O)/C(=C/c2ccccc2Cl)SC1=S ZINC000008766324 554666900 /nfs/dbraw/zinc/66/69/00/554666900.db2.gz NTTMZQLVQYUEIM-HKWRFOASSA-N 0 0 459.036 5.370 10 0 JKAERN CSc1ccc(CCNC(=O)c2[nH]c3ccccc3c2[S@@](=O)c2ccc(Cl)cc2)cc1 ZINC000009211733 554981787 /nfs/dbraw/zinc/98/17/87/554981787.db2.gz WFYAZFRIYKKMFX-WJOKGBTCSA-N 0 0 469.031 5.682 10 0 JKAERN CCc1ccc(N(CC)C(=O)[C@@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)cc1 ZINC000009433085 555203030 /nfs/dbraw/zinc/20/30/30/555203030.db2.gz ZUKIZABSYSJZFK-FTJBHMTQSA-N 0 0 460.643 6.300 10 0 JKAERN Cc1c(C(=O)Oc2ccc(Br)cc2)sc2ncn(Cc3ccccc3Cl)c(=O)c12 ZINC000009496888 555281389 /nfs/dbraw/zinc/28/13/89/555281389.db2.gz NWUNXASDDFNBAP-UHFFFAOYSA-N 0 0 489.778 5.450 10 0 JKAERN C[C@@H]1[C@@H](C)CCC[C@@H]1NC(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1Cl)C(=O)CS2 ZINC000009673042 555396039 /nfs/dbraw/zinc/39/60/39/555396039.db2.gz CWHGSLFFWKSVNT-MDOVXXIYSA-N 0 0 461.002 5.673 10 0 JKAERN CCc1cccc(NC(=O)[C@H]2c3ccccc3C(=O)N(CCOC)[C@H]2c2c[nH]c3ccccc32)c1 ZINC000009603087 555429208 /nfs/dbraw/zinc/42/92/08/555429208.db2.gz ZSXIJMZHIWPZQP-SVBPBHIXSA-N 0 0 467.569 5.296 10 0 JKAERN Cc1ccc(S(=O)(=O)c2nnn3c2nc(Nc2ccc(F)cc2)c2cc(Cl)ccc23)cc1C ZINC000009830020 555529477 /nfs/dbraw/zinc/52/94/77/555529477.db2.gz UERWEUGHLRYRGI-UHFFFAOYSA-N 0 0 481.940 5.263 10 0 JKAERN O=C1[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc(Cl)cc3)N2C(=S)N1C1CCCCC1 ZINC000009972742 555572673 /nfs/dbraw/zinc/57/26/73/555572673.db2.gz AWTVDABNOMBANF-GGAORHGYSA-N 0 0 450.007 5.597 10 0 JKAERN O=C1[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc(Cl)cc3)N2C(=S)N1C1CCCCC1 ZINC000009972741 555572697 /nfs/dbraw/zinc/57/26/97/555572697.db2.gz AWTVDABNOMBANF-JTHBVZDNSA-N 0 0 450.007 5.597 10 0 JKAERN CCOc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OCCOc1ccccc1 ZINC000020175680 555681550 /nfs/dbraw/zinc/68/15/50/555681550.db2.gz ZRBGTOSDRAMIRT-ATVHPVEESA-N 0 0 480.405 5.635 10 0 JKAERN CCOc1ccc(/N=c2\scc(-c3ccc(F)cc3)n2CCc2ccc(OC)c(OC)c2)cc1 ZINC000020176314 555681887 /nfs/dbraw/zinc/68/18/87/555681887.db2.gz KOCZOTGKOYZHMC-OHYPFYFLSA-N 0 0 478.589 6.247 10 0 JKAERN CCOc1ccc(/N=c2\scc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)n2CC(C)C)cc1 ZINC000020176316 555682222 /nfs/dbraw/zinc/68/22/22/555682222.db2.gz ATYTXLUYOHWDHZ-QPLCGJKRSA-N 0 0 485.675 5.288 10 0 JKAERN O=C([O-])[C@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1cn(Cc2ccc(Cl)cc2Cl)c2ccccc12 ZINC000010315673 555682228 /nfs/dbraw/zinc/68/22/28/555682228.db2.gz GXCQWZCHQFYGTF-VWLOTQADSA-N 0 0 492.406 6.263 10 0 JKAERN Cc1c(C[NH2+][C@H](Cc2c[nH]c3ccccc23)C(=O)[O-])c2ccccc2n1Cc1ccccc1Cl ZINC000010315678 555682599 /nfs/dbraw/zinc/68/25/99/555682599.db2.gz XSKOIZFJONOTFH-AREMUKBSSA-N 0 0 471.988 5.918 10 0 JKAERN CCOc1ccc(CCNC(=S)N(Cc2ccc(C)cc2)Cc2cccnc2)cc1OCC ZINC000020177352 555683096 /nfs/dbraw/zinc/68/30/96/555683096.db2.gz OZEUJALHGNASHP-UHFFFAOYSA-N 0 0 463.647 5.307 10 0 JKAERN CC(=O)Nc1ccc(SCC(=O)N2N=C3/C(=C/c4ccco4)CCC[C@H]3[C@H]2c2ccco2)cc1 ZINC000014166040 555718713 /nfs/dbraw/zinc/71/87/13/555718713.db2.gz BTJNBULSENHTKJ-IUYUFUETSA-N 0 0 475.570 5.746 10 0 JKAERN COc1cc(CN(Cc2cccnc2)C(=S)Nc2ccccc2C(F)(F)F)cc(OC)c1OC ZINC000020228304 555718726 /nfs/dbraw/zinc/71/87/26/555718726.db2.gz PGKUZRAIZFYABV-UHFFFAOYSA-N 0 0 491.535 5.525 10 0 JKAERN CCN1c2cc(C(=O)NCCCSC3CCCCC3)ccc2[S@@](=O)c2ccccc2C1=O ZINC000020242933 555739629 /nfs/dbraw/zinc/73/96/29/555739629.db2.gz NBXSMFQTNLYYCH-JGCGQSQUSA-N 0 0 470.660 5.019 10 0 JKAERN Cc1ccc(OCCOCCOc2ccc(Cl)cc2C=C2SC(=S)NC2=O)cc1C ZINC000020394918 555787414 /nfs/dbraw/zinc/78/74/14/555787414.db2.gz MQUHFVUVOVMIKO-MOSHPQCFSA-N 0 0 464.008 5.760 10 0 JKAERN FC(F)(F)c1ccc(NC(=S)N(Cc2ccccc2Cl)C[C@@H]2CCCO2)cc1Cl ZINC000020494944 555791649 /nfs/dbraw/zinc/79/16/49/555791649.db2.gz WCVQLLJBXMHSRG-HNNXBMFYSA-N 0 0 463.352 6.390 10 0 JKAERN CC(C)(C)[C@H]1CCc2c(sc(NC(=O)c3cccs3)c2C(=O)Nc2cccc3ccccc32)C1 ZINC000020467904 555791767 /nfs/dbraw/zinc/79/17/67/555791767.db2.gz BQSHBMZNOMKXNW-SFHVURJKSA-N 0 0 488.678 7.618 10 0 JKAERN FC(F)(F)c1cc(Cl)ccc1NC(=S)N(Cc1ccccc1Cl)C[C@@H]1CCCO1 ZINC000020494953 555791793 /nfs/dbraw/zinc/79/17/93/555791793.db2.gz XPMSNLVHJIZEGM-HNNXBMFYSA-N 0 0 463.352 6.390 10 0 JKAERN O[C@@H](COc1ccc(OCc2ccccc2)cc1)Cn1c2ccccc2nc1SCc1ccccc1 ZINC000020522818 555792388 /nfs/dbraw/zinc/79/23/88/555792388.db2.gz KBVDRILXVMVKGP-RUZDIDTESA-N 0 0 496.632 6.348 10 0 JKAERN Clc1ccc(-c2cs/c(=N\c3ccc(Oc4ccccc4)cc3)n2CCc2ccccc2)s1 ZINC000020522301 555792398 /nfs/dbraw/zinc/79/23/98/555792398.db2.gz PWTBCXBRBKGLBS-OHYPFYFLSA-N 0 0 489.065 8.199 10 0 JKAERN O=C(c1nn2c(c1Br)N[C@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCCc2ccccc21 ZINC000020533671 555805251 /nfs/dbraw/zinc/80/52/51/555805251.db2.gz NEXRCAWPJRZKFX-BBRMVZONSA-N 0 0 495.299 5.492 10 0 JKAERN Clc1ccc(-c2cs/c(=N\c3cccc4ccccc43)n2Cc2ccc(Cl)cc2)s1 ZINC000020533962 555805913 /nfs/dbraw/zinc/80/59/13/555805913.db2.gz QXWRGLVOWSNCDK-PNHLSOANSA-N 0 0 467.446 8.019 10 0 JKAERN C[C@@H](NC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@@H](C(C)(C)C)C2)c1ccccc1 ZINC000020551381 555807521 /nfs/dbraw/zinc/80/75/21/555807521.db2.gz WVXBKLKMJXDOLZ-SJLPKXTDSA-N 0 0 466.672 6.704 10 0 JKAERN CC[C@@H]1CCCCN1C(=O)C1CCN(c2cccc3c2C(=O)N(Cc2ccc(Cl)cc2)C3=O)CC1 ZINC000011785371 555817692 /nfs/dbraw/zinc/81/76/92/555817692.db2.gz QQTSJPMHCNYKPT-JOCHJYFZSA-N 0 0 494.035 5.144 10 0 JKAERN CCCCOc1ccc(NC(=O)N(Cc2ccc(C(C)(C)C)cc2)[C@H](C)c2ccccc2)cc1 ZINC000020594783 555838656 /nfs/dbraw/zinc/83/86/56/555838656.db2.gz KTXSXTMYYZGPBP-HSZRJFAPSA-N 0 0 458.646 7.958 10 0 JKAERN CCCn1c(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cs/c1=N\c1ccc(Cl)cc1 ZINC000020608542 555845620 /nfs/dbraw/zinc/84/56/20/555845620.db2.gz JAQWUPNSPGYTAP-BZZOAKBMSA-N 0 0 476.067 5.687 10 0 JKAERN Cc1ccc(C(=O)N2CCC(c3nc(-c4cccnc4)ncc3-c3ccccc3C)CC2)c(C)c1 ZINC000011871127 555846704 /nfs/dbraw/zinc/84/67/04/555846704.db2.gz YWGCXRDRMAKRCP-UHFFFAOYSA-N 0 0 462.597 6.151 10 0 JKAERN COc1ccc(CN(C2CCCC2)S(=O)(=O)c2cccc(F)c2)cc1OCc1cccs1 ZINC000012039708 555892647 /nfs/dbraw/zinc/89/26/47/555892647.db2.gz OONBXFKCESPQOR-UHFFFAOYSA-N 0 0 475.607 5.608 10 0 JKAERN CC(=O)Nc1ccc(C(=O)N(Cc2cccc(OC3Cc4ccccc4C3)c2)C2CCCC2)cc1 ZINC000012135765 555913405 /nfs/dbraw/zinc/91/34/05/555913405.db2.gz GQMYHHOUKKCSDP-UHFFFAOYSA-N 0 0 468.597 5.776 10 0 JKAERN Cc1[nH]c2c(cccc2C(=O)N(Cc2cccc(OC[C@@H]3CCOC3)c2)Cc2ccccn2)c1C ZINC000012152108 555925688 /nfs/dbraw/zinc/92/56/88/555925688.db2.gz YGPHKTPWWAZEOB-HSZRJFAPSA-N 0 0 469.585 5.438 10 0 JKAERN Cc1oc(-c2ccc(NC(=O)Cc3ccccc3)cc2)nc1CNC(=O)c1ccc(-c2ccco2)cc1 ZINC000012193386 555940032 /nfs/dbraw/zinc/94/00/32/555940032.db2.gz AXMOAMHEVIVBNT-UHFFFAOYSA-N 0 0 491.547 6.021 10 0 JKAERN CC(=O)O[C@H](C(=O)N1CCC(c2nc(-c3c(Cl)cccc3Cl)no2)CC1)c1ccccc1 ZINC000023433041 556056820 /nfs/dbraw/zinc/05/68/20/556056820.db2.gz SQPJQXSJFRFZGX-FQEVSTJZSA-N 0 0 474.344 5.054 10 0 JKAERN O=C(NCCc1cccc(C(F)(F)F)c1)c1cc(-c2ccc3c(c2)OCO3)nc2ccccc21 ZINC000025146852 556185209 /nfs/dbraw/zinc/18/52/09/556185209.db2.gz VGAREAMTVYCESX-UHFFFAOYSA-N 0 0 464.443 5.622 10 0 JKAERN CC(C)[C@@H](C)/C=C/[C@@H](C)[C@H]1CC[C@@H]2/C(=C/[C@H]3C4=C(CS3(=O)=O)CC[C@H](O)C4)CCC[C@]12C ZINC000026522826 556255365 /nfs/dbraw/zinc/25/53/65/556255365.db2.gz LYTLCKCMCADGOA-OSGPJDICSA-N 0 0 460.724 6.252 10 0 JKAERN C[C@H](CC[C@H](O)[C@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C ZINC000031302381 556395493 /nfs/dbraw/zinc/39/54/93/556395493.db2.gz KASALCUNLBTNAA-LIPCCPSCSA-N 0 0 472.710 5.601 10 0 biogenic JKAERN CCCO[C@@H]1[C@@H](O)[C@@H](OCC)O[C@@H]1[C@@H](COCc1ccc(Cl)cc1)OCc1ccc(Cl)cc1 ZINC000031291735 556395554 /nfs/dbraw/zinc/39/55/54/556395554.db2.gz UOYOWSGCMGEQHC-JYSSUKAJSA-N 0 0 499.431 5.013 10 0 in-man JKAERN CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H]5[C@@H](C)[C@H](C)CC[C@]5(C)CC[C@]4(C)C3=CC[C@H]2C1(C)C ZINC000031494974 556397975 /nfs/dbraw/zinc/39/79/75/556397975.db2.gz DTHUXXMWYWKQKX-QXZXTIJDSA-N 0 0 468.766 8.596 10 0 biogenic,in-vitro JKAERN COC(C)(C)[C@@H](O)[C@H](O)C[C@H](C)[C@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000031517058 556398491 /nfs/dbraw/zinc/39/84/91/556398491.db2.gz OCURJKDUYAFAQG-DEZJOOMBSA-N 0 0 488.753 6.334 10 0 JKAERN CC1(C)O[C@H]2O[C@H]([C@H](COCc3ccccc3)OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1 ZINC000032106937 556418232 /nfs/dbraw/zinc/41/82/32/556418232.db2.gz RNPMTPOOMRPILB-XPLNXOJDSA-N 0 0 490.596 5.250 10 0 JKAERN CC1(C)O[C@H]2[C@@H](O[C@H]([C@H](COCc3ccccc3)OCc3ccccc3)[C@@H]2OCc2ccccc2)O1 ZINC000032106934 556418259 /nfs/dbraw/zinc/41/82/59/556418259.db2.gz RNPMTPOOMRPILB-CEVYIAARSA-N 0 0 490.596 5.250 10 0 JKAERN O=c1c2ccccc2n2c(=S)sc(-c3cccc(F)c3)c2n1Cc1cc(F)cc(F)c1 ZINC000032951393 556566922 /nfs/dbraw/zinc/56/69/22/556566922.db2.gz FZUQYBMESWUYJL-UHFFFAOYSA-N 0 0 454.498 6.178 10 0 JKAERN CC1=CC[C@H]([C@](C)(O)[C@H]2CC[C@@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)CC[C@]23C)OC1=O ZINC000095915078 560055272 /nfs/dbraw/zinc/05/52/72/560055272.db2.gz QZQNSZDOEZMGEJ-KGYVNBJZSA-N 0 0 480.645 5.740 10 0 biogenic,in-vitro JKAERN CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccccc2Cl)C(C(=O)OCCc2ccccn2)=C(C)N1 ZINC000004654908 560199299 /nfs/dbraw/zinc/19/92/99/560199299.db2.gz YGKDFWHVQNDMLG-SANMLTNESA-N 0 0 487.987 5.394 10 0 in-vitro JKAERN Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=N[C@@H]2C ZINC000001533241 562920507 /nfs/dbraw/zinc/92/05/07/562920507.db2.gz RMSWMRJVUJSDGN-GOSISDBHSA-N 0 0 489.088 7.186 10 0 in-man JKAERN COc1ccc2c(c1)c(CC(=O)O[C@@H]1OC(=O)c3ccccc31)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000001846459 562923452 /nfs/dbraw/zinc/92/34/52/562923452.db2.gz XYRIRLDHOQSNLW-HHHXNRCGSA-N 0 0 489.911 5.255 10 0 in-man JKAERN O=C(Nc1ccc(Cl)c(Cl)c1)N1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000006041184 562936603 /nfs/dbraw/zinc/93/66/03/562936603.db2.gz QJXKUMIIQCDARM-CVDCTZTESA-N 0 0 470.787 7.202 10 0 JKAERN O=C(NC1CCCC1)[C@H](c1ccncc1)N(Cc1ccccc1)C(=O)c1ccc(-c2ccccc2)[nH]1 ZINC000006446183 562937321 /nfs/dbraw/zinc/93/73/21/562937321.db2.gz JHHYYAQRLLGMSW-NDEPHWFRSA-N 0 0 478.596 5.519 10 0 JKAERN Cc1c2c(nn1-c1ccccc1)c(N1CCC[C@H](C(=O)Nc3cccc(C(F)(F)F)c3)C1)nnc2C ZINC000008583753 562940395 /nfs/dbraw/zinc/94/03/95/562940395.db2.gz WRRYGYCSFSGLFG-SFHVURJKSA-N 0 0 494.521 5.306 10 0 JKAERN COc1ccc([C@H]2c3c4ccccc4n(C)c3C(=O)N2CC(=O)Nc2ccccc2Cl)cc1 ZINC000008594064 562943471 /nfs/dbraw/zinc/94/34/71/562943471.db2.gz BQXCWKVBFBFEMF-DEOSSOPVSA-N 0 0 459.933 5.024 10 0 aggregator JKAERN Cc1oc(-c2ccccc2NC(=O)c2ccccc2)nc1CNC(=O)c1cccc(-n2cccn2)c1 ZINC000012023909 562958514 /nfs/dbraw/zinc/95/85/14/562958514.db2.gz JSNKCOCUTDTTHR-UHFFFAOYSA-N 0 0 477.524 5.018 10 0 JKAERN COc1cccc(-c2nc3cc(SC)ccc3cc2CN(C(=O)c2csc(C)n2)C2CC2)c1 ZINC000012127879 562959281 /nfs/dbraw/zinc/95/92/81/562959281.db2.gz UBCJAMCCIBQFLF-UHFFFAOYSA-N 0 0 475.639 6.202 10 0 JKAERN O=C(CSc1nnc(-c2c[nH]c3ccccc32)o1)N(Cc1ccccc1)c1ccc(F)cc1 ZINC000013123794 562961399 /nfs/dbraw/zinc/96/13/99/562961399.db2.gz NVKUTBBIRARUSM-UHFFFAOYSA-N 0 0 458.518 5.683 10 0 JKAERN CC(C)(C)OC(=O)N1CCC(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)CC1 ZINC000013559940 562975210 /nfs/dbraw/zinc/97/52/10/562975210.db2.gz DJKHLSSMJRYOLA-UHFFFAOYSA-N 0 0 480.656 5.307 10 0 JKAERN S=c1[nH]c2c([nH]1)c(Br)c(Br)c(Br)c2Br ZINC000013858643 563001737 /nfs/dbraw/zinc/00/17/37/563001737.db2.gz GYVCACUYQFXPLN-UHFFFAOYSA-N 0 0 465.790 5.275 10 0 in-vitro JKAERN CC1(C)C=Cc2c(c3ccccc3c(O)c2-c2c(O)c3ccccc3c3c2C=CC(C)(C)O3)O1 ZINC000014721358 563006276 /nfs/dbraw/zinc/00/62/76/563006276.db2.gz FVTJXDIACKJEPH-UHFFFAOYSA-N 0 0 450.534 7.440 10 0 JKAERN CC(C)=CCc1cc([C@H]2CC(=O)c3c(O)c(CC=C(C)C)c(O)cc3O2)cc(CC=C(C)C)c1O ZINC000014821550 563006368 /nfs/dbraw/zinc/00/63/68/563006368.db2.gz DEOQQHCFRLUMMX-AREMUKBSSA-N 0 0 476.613 7.036 10 0 in-vivo JKAERN COc1ccc([C@H](OCCN2CCN(CCCC(=O)c3ccc(F)cc3)CC2)c2ccccc2)cc1 ZINC000019361072 563014886 /nfs/dbraw/zinc/01/48/86/563014886.db2.gz DFNYDADZMXPPLY-SSEXGKCCSA-N 0 0 490.619 5.221 10 0 in-man JKAERN COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000028568752 563070119 /nfs/dbraw/zinc/07/01/19/563070119.db2.gz OTDUGESKRJHFHR-SUXCAEKLSA-N 0 0 486.737 6.293 10 0 biogenic,in-vitro JKAERN CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCO)cc1 ZINC000028823392 563081648 /nfs/dbraw/zinc/08/16/48/563081648.db2.gz KRKWCDJBRIINPJ-UHFFFAOYSA-N 0 0 492.664 5.899 10 0 JKAERN CC1(C)CC(=O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000034013661 563111682 /nfs/dbraw/zinc/11/16/82/563111682.db2.gz FNRBOAGVUNHDIL-LMZUXBMISA-N 0 0 456.711 6.320 10 0 in-vitro JKAERN C[C@H]1c2c3cc(C(F)(F)F)ccc3[nH]c2C[C@H]2CC[N@@H+](CCC3(C(=O)[O-])CCCCC3)C[C@H]12 ZINC000034074273 563111971 /nfs/dbraw/zinc/11/19/71/563111971.db2.gz WAOZNBXSEVIAGX-MBOZVWFJSA-N 0 0 462.556 6.210 10 0 investigational JKAERN CC1=CC[C@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)CC[C@]23C)OC1=O ZINC000034809349 563116606 /nfs/dbraw/zinc/11/66/06/563116606.db2.gz VJNOAOVMGNCSPJ-ZCTPSQTASA-N 0 0 464.646 6.625 10 0 biogenic,in-vitro JKAERN FC(F)(F)c1ccc(Nc2ncnc3sc(Nc4c(Cl)cccc4Cl)nc32)cc1Cl ZINC000040394543 563138796 /nfs/dbraw/zinc/13/87/96/563138796.db2.gz MNAUGXCUMJLTFK-UHFFFAOYSA-N 0 0 490.725 7.553 10 0 JKAERN C/C(=C\CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(CO)CO)CCC=C(CO)CO ZINC000040976869 563162283 /nfs/dbraw/zinc/16/22/83/563162283.db2.gz YMMHDITUHQNNKU-DKTKHUEWSA-N 0 0 474.726 6.495 10 0 biogenic,in-vitro JKAERN O=Cc1ccc(OCc2ccccc2Br)cc1OCc1ccccc1Br ZINC000058961103 569602305 /nfs/dbraw/zinc/60/23/05/569602305.db2.gz RIUZSFJTVKXSFN-UHFFFAOYSA-N 0 0 476.164 6.182 10 0 JKAERN O=C(Nc1ccc(Br)cc1)c1ccc(C2=C(O)[C@H]3CC(Cl)=CC[C@@H]3C2=O)cc1 ZINC000058965569 569602332 /nfs/dbraw/zinc/60/23/32/569602332.db2.gz QXVMWUASYUSIHD-FHWLQOOXSA-N 0 0 458.739 5.086 10 0 JKAERN Cc1ccc(-c2nnc(-c3nn(C)c4c3CN(C(=O)Nc3ccccc3C(F)(F)F)CC4)o2)cc1 ZINC000033283909 569622243 /nfs/dbraw/zinc/62/22/43/569622243.db2.gz GKONOMXBYGKYAZ-UHFFFAOYSA-N 0 0 482.466 5.055 10 0 JKAERN COc1ccc(-c2nnc(NC(=O)[C@@H](NC(=O)Nc3ccc(Cl)cc3Cl)C(C)C)s2)cc1 ZINC000033560844 569627956 /nfs/dbraw/zinc/62/79/56/569627956.db2.gz ZHKWQURQBAJYAY-KRWDZBQOSA-N 0 0 494.404 5.305 10 0 JKAERN COc1c(Cl)cc(Cl)cc1/C=C\c1ccc2cccc(OCc3ccccc3Cl)c2n1 ZINC000033851375 569636231 /nfs/dbraw/zinc/63/62/31/569636231.db2.gz CIGWQUDGDDPDMC-BENRWUELSA-N 0 0 470.783 7.953 10 0 JKAERN O=C(/C=C/c1ccccc1)N(Cc1ccccc1)c1ccc(CC(=O)NCc2ccncc2)cc1 ZINC000034679858 569642838 /nfs/dbraw/zinc/64/28/38/569642838.db2.gz HDBUJFKOYCPHTK-DTQAZKPQSA-N 0 0 461.565 5.187 10 0 JKAERN COc1ccc(NC(=O)[C@H]2CC[C@H](c3ccccc3)N(C(=O)c3ccc(Cl)cc3)C2)c(OC)c1 ZINC000034730829 569653338 /nfs/dbraw/zinc/65/33/38/569653338.db2.gz DYFPUJOMNMEMDQ-GBXCKJPGSA-N 0 0 478.976 5.589 10 0 JKAERN COc1ccc(NC(=O)[C@@H]2C[C@@H](c3ccccc3)CN(C(=O)Nc3ccccc3F)C2)cc1OC ZINC000034732492 569653535 /nfs/dbraw/zinc/65/35/35/569653535.db2.gz SKSUZTGECFDZPO-WOJBJXKFSA-N 0 0 477.536 5.119 10 0 JKAERN O=C(Nc1cccc(N2CCCN(Cc3ccc(Cl)c(Cl)c3)C2=O)c1)c1ccccc1 ZINC000034735500 569653972 /nfs/dbraw/zinc/65/39/72/569653972.db2.gz FAPHMNMSJPWZOW-UHFFFAOYSA-N 0 0 454.357 6.078 10 0 JKAERN COc1cccc(NC(=O)Nc2cccc(N3CCCN(Cc4ccc(C(C)C)cc4)C3=O)c2)c1 ZINC000034737231 569654415 /nfs/dbraw/zinc/65/44/15/569654415.db2.gz TZFXWDWIBAOJJK-UHFFFAOYSA-N 0 0 472.589 6.295 10 0 JKAERN COc1cccc2c1Oc1ccccc1N=C2N1CCN(C(=O)OCc2ccccc2)[C@@H](C)C1 ZINC000034813519 569662345 /nfs/dbraw/zinc/66/23/45/569662345.db2.gz HGXYFLCWVZYTOP-IBGZPJMESA-N 0 0 457.530 5.222 10 0 JKAERN O=C(Nc1ccccc1F)N1CCN(C2=Nc3ccc(C(F)(F)F)cc3Oc3ccccc32)CC1 ZINC000034813992 569662566 /nfs/dbraw/zinc/66/25/66/569662566.db2.gz RFILICFFTLQVLX-UHFFFAOYSA-N 0 0 484.453 5.878 10 0 JKAERN Cc1ccc(OCc2nc(C(=O)NC3CCC(NC(=O)Nc4ccc(Cl)cc4)CC3)cs2)cc1 ZINC000034906150 569670685 /nfs/dbraw/zinc/67/06/85/569670685.db2.gz FWVZUZDZKCIZMX-UHFFFAOYSA-N 0 0 499.036 5.547 10 0 JKAERN O=C(C[C@@H](c1cccs1)c1cn(Cc2ccc(F)cc2)c2ccccc12)NCc1ccco1 ZINC000035044119 569673913 /nfs/dbraw/zinc/67/39/13/569673913.db2.gz ANGBZVANBOIGAY-HSZRJFAPSA-N 0 0 458.558 6.322 10 0 JKAERN Cc1cccc(-c2nnc(NC(=O)CN(C(=O)C(c3ccccc3)c3ccccc3)C(C)C)s2)c1 ZINC000035128992 569675317 /nfs/dbraw/zinc/67/53/17/569675317.db2.gz DGSMOGXWMRJRIL-UHFFFAOYSA-N 0 0 484.625 5.521 10 0 JKAERN CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C(=O)OC(C)(C)C)cc1)c1ccccc1 ZINC000065734919 569676514 /nfs/dbraw/zinc/67/65/14/569676514.db2.gz YTOIZUSUOKWFEH-DQSJHHFOSA-N 0 0 473.613 7.007 10 0 in-vitro JKAERN COc1ccc(/C=C\c2nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n2)cc1OC ZINC000072099251 569699531 /nfs/dbraw/zinc/69/95/31/569699531.db2.gz ZJRNXDIVAGHETA-XQRVVYSFSA-N 0 0 477.990 5.713 10 0 JKAERN C[S@](=O)C[C@@H]1C[C@@H]2c3cccc4c3c(cn4C(=O)OC(C)(C)C)C[C@H]2N(C(=O)OC(C)(C)C)C1 ZINC000035636596 569705683 /nfs/dbraw/zinc/70/56/83/569705683.db2.gz QJRJYAGSFPPCEI-ZILZQUHRSA-N 0 0 488.650 5.068 10 0 in-vitro JKAERN Cc1ccc(C)c(-n2nc(-c3ccc(C)c(C)c3)cc2C(=O)NCCc2ccc(Cl)cc2Cl)c1 ZINC000035708642 569707566 /nfs/dbraw/zinc/70/75/66/569707566.db2.gz RTNZFWVQECEQHU-UHFFFAOYSA-N 0 0 492.450 7.052 10 0 JKAERN CN(Cc1ccccc1)c1cc(Cl)nc(SCc2ccc(C(=O)NCc3cccnc3)cc2)n1 ZINC000035708487 569707580 /nfs/dbraw/zinc/70/75/80/569707580.db2.gz LKIDVEACUYKLTI-UHFFFAOYSA-N 0 0 490.032 5.384 10 0 JKAERN Cc1cccc(Cn2cccc2CN(C(C)C)S(=O)(=O)c2cc(Cl)ccc2Cl)c1 ZINC000035726307 569708769 /nfs/dbraw/zinc/70/87/69/569708769.db2.gz BSPAIWQVEHNJBV-UHFFFAOYSA-N 0 0 451.419 5.751 10 0 JKAERN COc1ccc(NC(=O)N(CC(=O)N(CCc2ccccc2)Cc2ccco2)CC(C)C)cc1 ZINC000035766179 569709933 /nfs/dbraw/zinc/70/99/33/569709933.db2.gz XPVBNGRUJULDNA-UHFFFAOYSA-N 0 0 463.578 5.050 10 0 JKAERN O=C(/C=C/c1ccccc1)N1CCSC12CCN(C(=O)Nc1ccc(Cl)c(Cl)c1)CC2 ZINC000035768244 569710084 /nfs/dbraw/zinc/71/00/84/569710084.db2.gz NPFVPEZATSNGGN-RMKNXTFCSA-N 0 0 476.429 5.606 10 0 JKAERN Cc1nc(-c2ccccc2)nc(N2CCCN(C(=O)c3ccc(-c4ccccc4)cc3)CC2)c1C(C)C ZINC000035769132 569710348 /nfs/dbraw/zinc/71/03/48/569710348.db2.gz SAVYRCZVKSRWCE-UHFFFAOYSA-N 0 0 490.651 6.595 10 0 JKAERN COc1ccc(C(=O)N(CC(=O)N2CCc3sccc3[C@H]2c2ccc(C)cc2)C(C)C)c(OC)c1 ZINC000035770570 569710796 /nfs/dbraw/zinc/71/07/96/569710796.db2.gz VMJXTDZDICTSQV-HHHXNRCGSA-N 0 0 492.641 5.099 10 0 JKAERN COc1cc(OC)cc(C(=O)N2CCS[C@@H]2c2ccc(OC)c(OCc3ccccc3)c2)c1 ZINC000035816344 569712469 /nfs/dbraw/zinc/71/24/69/569712469.db2.gz LBYIINWATRRELF-AREMUKBSSA-N 0 0 465.571 5.179 10 0 JKAERN COc1cc(OC)cc(C(=O)N2CCS[C@H]2c2ccc(OC)c(OCc3ccccc3)c2)c1 ZINC000035816347 569712520 /nfs/dbraw/zinc/71/25/20/569712520.db2.gz LBYIINWATRRELF-SANMLTNESA-N 0 0 465.571 5.179 10 0 JKAERN CCCN(CC(=O)N1CCn2cccc2[C@H]1c1cccc(F)c1)C(=O)Nc1ccc(C)cc1C ZINC000035829903 569713172 /nfs/dbraw/zinc/71/31/72/569713172.db2.gz HBAHMWFRPGQHCY-AREMUKBSSA-N 0 0 462.569 5.120 10 0 JKAERN CC1=CC[C@@H]([C@H](C)[C@H]2CC[C@@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)CC[C@]23C)OC1=O ZINC000035850316 569716374 /nfs/dbraw/zinc/71/63/74/569716374.db2.gz VJNOAOVMGNCSPJ-UUPAWTPQSA-N 0 0 464.646 6.625 10 0 biogenic JKAERN CC(=O)OC1=CC[C@@]2(C)C(=CC[C@H]3[C@H]2CC[C@H]2[C@@H]([C@H](C)CCCC(C)C)CC[C@@]23C)C1(C)C ZINC000087493065 569717851 /nfs/dbraw/zinc/71/78/51/569717851.db2.gz DPNWLADVDGGIIN-QCUIPRAOSA-N 0 0 454.739 8.721 10 0 JKAERN IC1(I)C=CC(c2ccc(-c3ccccc3)cc2)=CC1 ZINC000087492718 569717871 /nfs/dbraw/zinc/71/78/71/569717871.db2.gz QSTKFDDQSYPSAS-UHFFFAOYSA-N 0 0 484.118 6.263 10 0 JKAERN CC(=O)OC1=CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@H]4[C@H](C(C)C)CC[C@]4(C)CC[C@]23C)C1(C)C ZINC000087492933 569717890 /nfs/dbraw/zinc/71/78/90/569717890.db2.gz OQDMWSJMJMHANR-BDNLLUJGSA-N 0 0 468.766 8.801 10 0 JKAERN CCCCc1nc2sc3c(c2c(N2CCN(C(=O)[C@@H](CC)c4ccccc4)CC2)n1)CCCCC3 ZINC000035893328 569722703 /nfs/dbraw/zinc/72/27/03/569722703.db2.gz ODHQWNGEXWEMFC-QFIPXVFZSA-N 0 0 490.717 6.145 10 0 JKAERN COc1ccccc1C(=O)Nc1nnc(SCc2coc(-c3ccc(Cl)cc3)n2)s1 ZINC000095482160 569724896 /nfs/dbraw/zinc/72/48/96/569724896.db2.gz PZXDAVLZIHRRPB-UHFFFAOYSA-N 0 0 458.952 5.400 10 0 JKAERN O=C(Nc1ccc(Br)cc1)c1ccc(C2=C(O)[C@H]3CC(Cl)=CC[C@@H]3C2=O)cc1 ZINC000035974000 569739991 /nfs/dbraw/zinc/73/99/91/569739991.db2.gz QXVMWUASYUSIHD-GBESFXJTSA-N 0 0 458.739 5.086 10 0 JKAERN CCCNC(=O)N(Cc1c(C)nn(-c2ccccc2)c1Oc1ccccc1OC)C[C@H]1CCCO1 ZINC000035978468 569741403 /nfs/dbraw/zinc/74/14/03/569741403.db2.gz HCSPBQOCFGDGPT-JOCHJYFZSA-N 0 0 478.593 5.082 10 0 JKAERN O=C(Nc1ccccc1)[C@H]1CCCN1C(=O)c1csc(Nc2cccc(Cl)c2Cl)n1 ZINC000036010371 569748162 /nfs/dbraw/zinc/74/81/62/569748162.db2.gz LVTFVBPUWXITMQ-QGZVFWFLSA-N 0 0 461.374 5.437 10 0 JKAERN O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)c1csc(Nc2cccc(Cl)c2Cl)n1 ZINC000036010370 569748184 /nfs/dbraw/zinc/74/81/84/569748184.db2.gz LVTFVBPUWXITMQ-KRWDZBQOSA-N 0 0 461.374 5.437 10 0 JKAERN CCCCC[C@@H](/C=C/[C@H]1[C@H](O[C@H]2CCCCO2)C[C@@H]2Cc3c(O)cccc3C[C@H]12)O[C@H]1CCCCO1 ZINC000100037694 569751819 /nfs/dbraw/zinc/75/18/19/569751819.db2.gz ZNXVBPHDKQJBTO-JWKOUJQXSA-N 0 0 498.704 6.703 10 0 JKAERN Cc1nn(Cc2cccc(C(=O)N=[S@](C)(=O)c3ccc(Cl)cc3)c2)c(C)c1Br ZINC000100216483 569755620 /nfs/dbraw/zinc/75/56/20/569755620.db2.gz JXYLCUAVSAQQPH-MUUNZHRXSA-N 0 0 480.815 5.261 10 0 JKAERN CC[C@@H](NC(=O)c1ccccc1)[C@H]1c2cc(OC)c(OC)cc2CCN1Cc1ccc(C)cc1 ZINC000036048238 569755910 /nfs/dbraw/zinc/75/59/10/569755910.db2.gz QCCZMSDQOXNMOQ-LEAFIULHSA-N 0 0 458.602 5.320 10 0 JKAERN CC[C@H](NC(=O)c1ccccc1)[C@@H]1c2cc(OC)c(OC)cc2CCN1Cc1ccc(C)cc1 ZINC000036048235 569755944 /nfs/dbraw/zinc/75/59/44/569755944.db2.gz QCCZMSDQOXNMOQ-LSYYVWMOSA-N 0 0 458.602 5.320 10 0 JKAERN CCOC(=O)[C@@H]1CCCCN1CC(=O)N1N=C(c2cc(C)ccc2C)C[C@H]1c1ccc(Cl)cc1 ZINC000036342873 569766096 /nfs/dbraw/zinc/76/60/96/569766096.db2.gz WCNIOKLACYUWEK-DQEYMECFSA-N 0 0 482.024 5.052 10 0 JKAERN COc1ccccc1Nc1c2cc(NC(=O)Cn3c4ccccc4oc3=O)ccc2[nH+]c2c1CCCC2 ZINC000101193504 569786851 /nfs/dbraw/zinc/78/68/51/569786851.db2.gz DAIWSSWXQYPNEF-UHFFFAOYSA-N 0 0 494.551 5.412 10 0 JKAERN COC(=O)C1=C(C)N=C2SC=C(CC(=O)N[C@@H]3CCCc4ccccc43)N2[C@H]1c1ccccc1 ZINC000101398795 569796350 /nfs/dbraw/zinc/79/63/50/569796350.db2.gz WVFLGQPZMJXEDW-RDGATRHJSA-N 0 0 473.598 5.018 10 0 JKAERN Cc1cc(Br)c(NC(=O)CSc2nnc([C@H](C)Oc3ccccc3)n2C)cc1C ZINC000038535118 569802324 /nfs/dbraw/zinc/80/23/24/569802324.db2.gz LADHARVPTPYSJL-HNNXBMFYSA-N 0 0 475.412 5.065 10 0 JKAERN CC1(C)C[C@@H](O)[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CCC(=O)[C@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1 ZINC000039014143 569809114 /nfs/dbraw/zinc/80/91/14/569809114.db2.gz ZSSKGAAIGRYCEP-SDDNWOMQSA-N 0 0 456.711 6.320 10 0 biogenic JKAERN COc1ccc(Cl)cc1NC(=O)c1cccc(N2C(=O)[C@H]3CC[C@@H](c4ccccc4)C[C@@H]3C2=O)c1 ZINC000102517978 569813841 /nfs/dbraw/zinc/81/38/41/569813841.db2.gz FIMDTVCAEJFFQU-LEOXJPRUSA-N 0 0 488.971 5.674 10 0 JKAERN COc1ccc(C)cc1-n1c(-c2ccc(Br)cc2)cs/c1=N/C[C@H]1CCCO1 ZINC000103606486 569836693 /nfs/dbraw/zinc/83/66/93/569836693.db2.gz UVAKGKFUDVOOLH-RWUVGJFLSA-N 0 0 459.409 5.365 10 0 JKAERN CCOC(=O)N1CCc2cc(OC)c(OC)cc2[C@@H]1Cc1ccc(OCc2ccccc2)cc1 ZINC000048522806 569846069 /nfs/dbraw/zinc/84/60/69/569846069.db2.gz PRAUYTCLXAZZGL-VWLOTQADSA-N 0 0 461.558 5.581 10 0 JKAERN Cc1c(Cl)cccc1NC(=O)Oc1cccc2c(Br)cc(Br)nc12 ZINC000048523925 569846157 /nfs/dbraw/zinc/84/61/57/569846157.db2.gz LYTRBTZJQJRTPF-UHFFFAOYSA-N 0 0 470.548 6.333 10 0 JKAERN CCCC(c1c(O)c(C(C)(C)C)cc(C(C)(C)C)c1O)c1c(O)c(C(C)(C)C)cc(C(C)(C)C)c1O ZINC000048524362 569846161 /nfs/dbraw/zinc/84/61/61/569846161.db2.gz YLNYOIZVESGMCR-UHFFFAOYSA-N 0 0 498.748 8.631 10 0 JKAERN O=C(OCCN1CCN(c2cccc(Cl)c2)CC1)c1cc(Cl)c2ccc(Cl)cc2n1 ZINC000048533650 569846249 /nfs/dbraw/zinc/84/62/49/569846249.db2.gz GDOYWUBFHVOTGL-UHFFFAOYSA-N 0 0 464.780 5.174 10 0 JKAERN Brc1cc(Br)c2c(c1)[C@@H]1CC(c3ccc4ccccc4c3)=NN1CO2 ZINC000048533791 569846272 /nfs/dbraw/zinc/84/62/72/569846272.db2.gz LNQIXPZWSDZWSU-IBGZPJMESA-N 0 0 458.153 5.866 10 0 JKAERN COc1cccc(/C=C/C(=O)Nc2cc(C)ccc2C)c1OCc1ccc(Br)cc1 ZINC000048545183 569846318 /nfs/dbraw/zinc/84/63/18/569846318.db2.gz ZYRNBSRHSZOAEH-SDNWHVSQSA-N 0 0 466.375 6.305 10 0 JKAERN O=C(/C=C/c1ccc(OCc2ccc(Br)cc2)cc1)Nc1ccccc1[N+](=O)[O-] ZINC000048544762 569846319 /nfs/dbraw/zinc/84/63/19/569846319.db2.gz ITCHCRFTLYUBLY-NTEUORMPSA-N 0 0 453.292 5.588 10 0 JKAERN COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000048534245 569846322 /nfs/dbraw/zinc/84/63/22/569846322.db2.gz AGBUAEUKIAUBJB-QFIPXVFZSA-N 0 0 460.357 6.030 10 0 JKAERN CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(-c2ccc(Cl)cc2Cl)o1 ZINC000048534263 569846332 /nfs/dbraw/zinc/84/63/32/569846332.db2.gz AAVNPOUESMNHKW-QHCPKHFHSA-N 0 0 474.384 6.421 10 0 JKAERN N#Cc1ccc(NC(=O)/C=C/c2ccc(-c3ccc(Cl)cc3)o2)c(I)c1 ZINC000048544710 569846334 /nfs/dbraw/zinc/84/63/34/569846334.db2.gz GEAFNVULGVKUAX-JXMROGBWSA-N 0 0 474.685 5.728 10 0 JKAERN COc1cccc(/C=C/C(=O)Nc2cccc(Cl)c2C)c1OCc1ccc(Br)cc1 ZINC000048545175 569846335 /nfs/dbraw/zinc/84/63/35/569846335.db2.gz VSEWTHZULSEFOC-SDNWHVSQSA-N 0 0 486.793 6.650 10 0 JKAERN Cc1ccc(Cl)cc1NC(=O)/C=C/c1ccc(OCc2ccc(Br)cc2)cc1 ZINC000048544756 569846339 /nfs/dbraw/zinc/84/63/39/569846339.db2.gz QOUUABWTJVUFAS-NTUHNPAUSA-N 0 0 456.767 6.642 10 0 JKAERN COc1cccc(/C=C/C(=O)Nc2ccc(C(C)C)cc2)c1OCc1ccc(Br)cc1 ZINC000048545163 569846345 /nfs/dbraw/zinc/84/63/45/569846345.db2.gz QSPVBZAYHJJJLC-LFIBNONCSA-N 0 0 480.402 6.812 10 0 JKAERN O=C(c1cc(C(=O)c2cccc3ccccc32)n2cnc3cc(Cl)ccc3c12)c1ccccc1 ZINC000048546139 569846354 /nfs/dbraw/zinc/84/63/54/569846354.db2.gz AKLNPQCILRHMBY-UHFFFAOYSA-N 0 0 460.920 6.756 10 0 JKAERN COc1cccc(/C=C/C(=O)Nc2c(Cl)cccc2Cl)c1OCc1ccc(Cl)cc1 ZINC000048545523 569846361 /nfs/dbraw/zinc/84/63/61/569846361.db2.gz GVOXXRJZSHPXIN-JLHYYAGUSA-N 0 0 462.760 6.886 10 0 JKAERN COc1cc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(Cl)cc1 ZINC000048545618 569846362 /nfs/dbraw/zinc/84/63/62/569846362.db2.gz LESLFMJHUDKDGK-RUZDIDTESA-N 0 0 462.977 6.055 10 0 JKAERN COc1cccc(/C=C/C(=O)Nc2cccc([N+](=O)[O-])c2)c1OCc1ccc(Br)cc1 ZINC000048545347 569846383 /nfs/dbraw/zinc/84/63/83/569846383.db2.gz IVYDHVULJAMGOI-JLHYYAGUSA-N 0 0 483.318 5.597 10 0 JKAERN COc1cc(/C=C/C(=O)Nc2c(C)cccc2[N+](=O)[O-])ccc1OCc1ccccc1Cl ZINC000048545940 569846395 /nfs/dbraw/zinc/84/63/95/569846395.db2.gz QSYVNUALTYYTDG-ACCUITESSA-N 0 0 452.894 5.796 10 0 JKAERN COc1cccc(/C=C/C(=O)Nc2cccc(Br)c2)c1OCc1ccc(Cl)cc1 ZINC000048545521 569846405 /nfs/dbraw/zinc/84/64/05/569846405.db2.gz OEGOVSOWEVBVGZ-JLHYYAGUSA-N 0 0 472.766 6.342 10 0 JKAERN COc1cccc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OCc1ccc(Cl)cc1 ZINC000048545463 569846407 /nfs/dbraw/zinc/84/64/07/569846407.db2.gz OLGODCKXCISKQN-DEOSSOPVSA-N 0 0 462.977 6.055 10 0 JKAERN O=C1c2ccccc2C(=O)C1(c1ccc(Cc2ccccc2)cc1)C1=CC(=O)c2ccccc2C1=O ZINC000048547156 569846418 /nfs/dbraw/zinc/84/64/18/569846418.db2.gz XXFJXVHIOCVPEI-UHFFFAOYSA-N 0 0 468.508 5.600 10 0 JKAERN O=C(C[C@@H]1OC(=O)C(Cl)=C1Cl)c1cn(C(=O)Nc2ccc(Cl)cc2)c2ccccc12 ZINC000048552276 569846558 /nfs/dbraw/zinc/84/65/58/569846558.db2.gz JCTKCEAETHDOCC-KRWDZBQOSA-N 0 0 463.704 5.562 10 0 JKAERN CC(=O)O[C@H]1C=C2C[C@H](SC(C)=O)[C@H]3[C@@H]4CC[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1 ZINC000118914495 569862982 /nfs/dbraw/zinc/86/29/82/569862982.db2.gz VOVJBCRTCDHDSH-OPEOPILASA-N 0 0 460.636 5.215 10 0 JKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CC(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118920995 569863551 /nfs/dbraw/zinc/86/35/51/569863551.db2.gz YZLZRZONQINKEP-MSZUPSMGSA-N 0 0 496.698 8.892 10 0 JKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)C5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921010 569863575 /nfs/dbraw/zinc/86/35/75/569863575.db2.gz DCSACTDNUXVJIG-ZWWVIQJBSA-N 0 0 482.793 9.130 10 0 JKAERN FC(F)(F)c1cccc(/N=c2\sc3ccccc3nc2Nc2cccc(C(F)(F)F)c2)c1 ZINC000137077220 569864836 /nfs/dbraw/zinc/86/48/36/569864836.db2.gz LHIKSWPFNXGLQL-COEJQBHMSA-N 0 0 465.422 7.310 10 0 JKAERN CCCC[C@@H](CC)CC1(C[C@H](CC)CCCC)c2ccccc2-c2ccc(Br)cc21 ZINC000138791007 569866454 /nfs/dbraw/zinc/86/64/54/569866454.db2.gz JAWAIXIROBPNSH-DHIUTWEWSA-N 0 0 469.551 9.929 10 0 JKAERN CC(C)CNc1nc(-c2cccc3ncccc32)cn2c(-c3ccc(C(=O)NC4CC4)cc3)cnc12 ZINC000147814226 569867880 /nfs/dbraw/zinc/86/78/80/569867880.db2.gz MDYKTGNHXNTATG-UHFFFAOYSA-N 0 0 476.584 5.572 10 0 in-vitro JKAERN CCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccccc5)s4)cc3)s2)cc1 ZINC000146656251 569867888 /nfs/dbraw/zinc/86/78/88/569867888.db2.gz SMVIUYXTRPAAAV-UHFFFAOYSA-N 0 0 478.726 10.600 10 0 JKAERN COc1ccc(N2C(=O)CC[C@@H](C(=O)N[C@H]3CCC[C@@H](C)[C@@H]3C)[C@@H]2c2ccc(F)cc2)cc1 ZINC000169771457 569872418 /nfs/dbraw/zinc/87/24/18/569872418.db2.gz SLTJKXSRYZXGAJ-RPXIRSPCSA-N 0 0 452.570 5.260 10 0 JKAERN Brc1ccc2c(c1)c1ccccc1n2-c1ccc(-n2c3ccccc3c3ccccc32)cc1 ZINC000215763555 569877722 /nfs/dbraw/zinc/87/77/22/569877722.db2.gz NEYCIRFFXNWOAH-UHFFFAOYSA-N 0 0 487.400 8.643 10 0 JKAERN Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1C[C@H](C)O[C@@H](C)C1)CC[C@H](C(C)(C)C)C2 ZINC000248098602 570074006 /nfs/dbraw/zinc/07/40/06/570074006.db2.gz ITUODSANZHIIBD-FHWLQOOXSA-N 0 0 468.663 5.709 10 0 JKAERN Cc1cccc(C(=O)Nc2sc3c(c2C(=O)N2C[C@H](C)O[C@@H](C)C2)CC[C@@H](C(C)(C)C)C3)c1 ZINC000248112286 570074304 /nfs/dbraw/zinc/07/43/04/570074304.db2.gz NYZMMEHGWOEGPQ-CMKODMSKSA-N 0 0 468.663 5.709 10 0 JKAERN CCC[C@@H]1Oc2c(Br)cc(Br)cc2[C@H]2CC(c3ccc(OC)cc3)=NN21 ZINC000248199398 570076094 /nfs/dbraw/zinc/07/60/94/570076094.db2.gz UIMPROOFKGZHMQ-MOPGFXCFSA-N 0 0 480.200 5.890 10 0 JKAERN CC(=O)O[C@@H]1C=C2C[C@H](SC(C)=O)[C@@H]3[C@H]4CC[C@@]5(CCC(=O)O5)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1 ZINC000253495916 570100082 /nfs/dbraw/zinc/10/00/82/570100082.db2.gz VOVJBCRTCDHDSH-WWXASQDKSA-N 0 0 460.636 5.215 10 0 JKAERN O=C(Nc1ccc(Br)cc1)c1ccc(C2=C(O)[C@@H]3CC(Cl)=CC[C@H]3C2=O)cc1 ZINC000253495791 570100090 /nfs/dbraw/zinc/10/00/90/570100090.db2.gz QXVMWUASYUSIHD-GUDVDZBRSA-N 0 0 458.739 5.086 10 0 JKAERN CC(=O)O[C@@H]1CC[C@]2(C)[C@H](CC[C@]3(C)[C@@H]4C(=O)CC5=C([C@H](C)[C@H](C)CC5)[C@H]4C(=O)C[C@H]32)C1(C)C ZINC000253589970 570103971 /nfs/dbraw/zinc/10/39/71/570103971.db2.gz ONUHBTUAGMBZGW-ROKJQNFKSA-N 0 0 468.678 6.800 10 0 JKAERN CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]4C[C@@H]5O[C@]6(CC[C@H](C)CO6)[C@H](C)[C@@H]5[C@@]4(C)C[C@](C)(O)[C@H]32)C1 ZINC000253592108 570104066 /nfs/dbraw/zinc/10/40/66/570104066.db2.gz WUOLVVJKTVPZAA-JHLYHROKSA-N 0 0 488.709 5.726 10 0 JKAERN CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@@H](CCCC(C)C)C(C)=O)[C@@]1(C)CC3 ZINC000253609385 570104532 /nfs/dbraw/zinc/10/45/32/570104532.db2.gz PJCKDDFJNJNDBQ-IDJZZPPXSA-N 0 0 498.792 8.699 10 0 JKAERN CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC=C4C[C@H](Sc5nc(N)n[nH]5)CC[C@]4(C)[C@H]3CC[C@]21C ZINC000253618131 570105152 /nfs/dbraw/zinc/10/51/52/570105152.db2.gz SARJQHMIJPXLAL-AUNCSJJFSA-N 0 0 484.798 7.889 10 0 JKAERN CC(C)(O)[C@H]1CC[C@H]([C@H]2CC[C@@]3(C)[C@@H]4CC[C@@H]5[C@]6(C[C@@]46CC[C@]23C)CC[C@@H](O)C5(C)C)CO1 ZINC000263616929 570173159 /nfs/dbraw/zinc/17/31/59/570173159.db2.gz LFVUQOXYVCRDLE-BQPSNPIRSA-N 0 0 458.727 6.353 10 0 JKAERN C[C@H](CO)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O)C4(C)C ZINC000263618070 570173432 /nfs/dbraw/zinc/17/34/32/570173432.db2.gz RCWQNGGFUWUZIQ-VWUUDOFSSA-N 0 0 460.743 6.192 10 0 JKAERN CC1=CC[C@@H]([C@](C)(O)[C@H]2CC[C@@]3(C)C4=C(C=C5C=CC(=O)OC(C)(C)[C@@H]5CC4)CC[C@]23C)OC1=O ZINC000299817742 570177719 /nfs/dbraw/zinc/17/77/19/570177719.db2.gz QZQNSZDOEZMGEJ-PAUZRKHNSA-N 0 0 480.645 5.740 10 0 biogenic JKAERN C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45O[C@H](O)[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C ZINC000299817702 570177731 /nfs/dbraw/zinc/17/77/31/570177731.db2.gz PAZKUEDDPDHJSO-GPFSJJAJSA-N 0 0 472.710 5.613 10 0 biogenic JKAERN C[C@@]12C[C@@H](OC1=O)[C@]1(C)CC[C@]3(C)C(=CC[C@@H]4[C@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]43C)[C@@H]1C2 ZINC000257434588 571859739 /nfs/dbraw/zinc/85/97/39/571859739.db2.gz HHQJBWYXBWOFJY-CMWHOGGZSA-N 0 0 454.695 6.684 10 0 endogenous,in-man JKAERN CC(=O)O[C@H]1CC[C@@H]2C(=CC[C@H]3[C@@]2(C)CC[C@@]2(C)[C@@H]4CC[C@H](C(C)C)[C@@]4(C)CC[C@]32C)C1(C)C ZINC000087493051 290682967 /nfs/dbraw/zinc/68/29/67/290682967.db2.gz MBVFYSHTXNMYNB-BFIMAXGYSA-N 0 0 468.766 8.596 10 0 biogenic JKAERN CC(=O)O[C@H]1CC[C@]2(C)C3=CC[C@]4(C)[C@H]5CC[C@H](C(C)C)[C@]5(C)CC[C@@]4(C)[C@@H]3CC[C@H]2C1(C)C ZINC000096023811 290684524 /nfs/dbraw/zinc/68/45/24/290684524.db2.gz WQWTUUFHPFYTRZ-HEPYAADOSA-N 0 0 468.766 8.596 10 0 biogenic JKAERN CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)O1 ZINC000096023585 290690221 /nfs/dbraw/zinc/69/02/21/290690221.db2.gz MOCDJPYINJXPKU-BDSQRYQESA-N 0 0 474.726 5.920 10 0 biogenic JKAERN Cn1nc(C(F)(F)F)c(-c2ccc(Br)cc2)c1NC(=O)Cc1ccccc1F ZINC000001028316 194005546 /nfs/dbraw/zinc/00/55/46/194005546.db2.gz HUTCSBYDLJZROS-UHFFFAOYSA-N 0 0 456.237 5.189 10 0 JKAERN COc1ccc(NC(=O)c2cc(C(C)(C)C)nn2Cc2ccc(F)cc2)cc1OC1CCCC1 ZINC000001029381 194005566 /nfs/dbraw/zinc/00/55/66/194005566.db2.gz JSQPYOAFOWGZQA-UHFFFAOYSA-N 0 0 465.569 5.950 10 0 JKAERN Cc1nn(Cc2cccc(C(=O)NC(=O)Nc3cccc(C(F)(F)F)c3)c2)c(C)c1Br ZINC000001038756 194007577 /nfs/dbraw/zinc/00/75/77/194007577.db2.gz ILWRQPOEBVAUMC-UHFFFAOYSA-N 0 0 495.299 5.291 10 0 JKAERN Cc1ccc([C@@H]2C[C@H](C(F)(F)F)n3nc(C(=O)NCCc4c[nH]c5ccccc45)cc3N2)cc1 ZINC000003011864 194205458 /nfs/dbraw/zinc/20/54/58/194205458.db2.gz DLTHSPDIRJUFEY-RBBKRZOGSA-N 0 0 467.495 5.306 10 0 JKAERN CCN(CC)c1ccc2cc(C(N)=O)/c(=N/c3ccc(-c4nc5ccc(C)cc5s4)cc3)oc2c1 ZINC000003108425 194226688 /nfs/dbraw/zinc/22/66/88/194226688.db2.gz KWOLLSPMKWNABR-IKPAITLHSA-N 0 0 482.609 6.195 10 0 JKAERN O=c1c2ccccc2n2c(SCc3c(Cl)cccc3Cl)nnc2n1-c1ccccc1 ZINC000003290880 194267254 /nfs/dbraw/zinc/26/72/54/194267254.db2.gz UBLFLVNCHBZGBU-UHFFFAOYSA-N 0 0 453.354 5.633 10 0 JKAERN O=C(CSc1nnc2n1c1ccccc1c(=O)n2-c1ccccc1)Nc1cc(Cl)ccc1Cl ZINC000003292323 194267973 /nfs/dbraw/zinc/26/79/73/194267973.db2.gz OTLHREKGRKGHFC-UHFFFAOYSA-N 0 0 496.379 5.071 10 0 JKAERN CC[C@H](C)c1ccc(NC(=O)CSc2nnc3n2c2ccccc2c(=O)n3-c2ccccc2)cc1 ZINC000003294098 194269084 /nfs/dbraw/zinc/26/90/84/194269084.db2.gz UHOZKQZHXPDIHV-SFHVURJKSA-N 0 0 483.597 5.278 10 0 JKAERN CC[C@H](C)c1ccc(-n2c3nnc(SCC(=O)N(C(C)C)C(C)C)n3c3ccccc3c2=O)cc1 ZINC000003565241 194337863 /nfs/dbraw/zinc/33/78/63/194337863.db2.gz CMTFADPSLAZJDC-IBGZPJMESA-N 0 0 491.661 5.284 10 0 JKAERN Cc1sc2ncnc(Sc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(C)cc3)c2c1C ZINC000003568115 194338163 /nfs/dbraw/zinc/33/81/63/194338163.db2.gz PMOBBGAWOISXEU-UHFFFAOYSA-N 0 0 484.610 5.174 10 0 JKAERN O=C1N(c2ccc(F)cc2)[C@H](c2ccc(O)cc2)C12CCC(O)(c1ccc(Cl)cc1)CC2 ZINC000003826072 194361982 /nfs/dbraw/zinc/36/19/82/194361982.db2.gz DPZUDTYEZMUJDW-GMUMFXLYSA-N 0 0 451.925 5.721 10 0 in-vitro JKAERN CN1C(=O)C=C[C@@]2(C)[C@H]1CC[C@H]1[C@@H]3CC[C@H](C(=O)Nc4ccccc4C(F)(F)F)[C@@]3(C)CC[C@@H]12 ZINC000003951541 194366976 /nfs/dbraw/zinc/36/69/76/194366976.db2.gz YFBLEKKYWFJKBP-JZFZSVFHSA-N 0 0 474.567 5.900 10 0 in-vitro JKAERN CC(C)(C)[C@@H]1CC[C@@H]2OCCOCCO[C@H]3CC[C@@H](C(C)(C)C)C[C@H]3OCCOCCO[C@@H]2C1 ZINC000004134384 194380802 /nfs/dbraw/zinc/38/08/02/194380802.db2.gz SHJRQDXUSZYABF-PSRUHSIGSA-N 0 0 484.718 5.266 10 0 JKAERN Cc1ccc(-n2c3nnc(SCC(=O)c4c[nH]c5ccccc45)n3c3ccccc3c2=O)c(C)c1 ZINC000009127096 194553566 /nfs/dbraw/zinc/55/35/66/194553566.db2.gz YPJFCQBRAJUFPG-UHFFFAOYSA-N 0 0 479.565 5.107 10 0 JKAERN CCOc1ccc(C(C)=O)cc1CSc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(C)cc1 ZINC000009715989 194914542 /nfs/dbraw/zinc/91/45/42/194914542.db2.gz HWGKWNIEAMRTAV-UHFFFAOYSA-N 0 0 498.608 5.295 10 0 JKAERN CC[C@H](C)c1ccc(-n2c3nnc(SCCc4ccncc4)n3c3ccccc3c2=O)cc1 ZINC000012634626 195066128 /nfs/dbraw/zinc/06/61/28/195066128.db2.gz VURPOHUBRDNFDB-SFHVURJKSA-N 0 0 455.587 5.277 10 0 JKAERN CC[C@@H](C)c1ccc(-n2c3nnc(SCCc4ccncc4)n3c3ccccc3c2=O)cc1 ZINC000012634622 195066130 /nfs/dbraw/zinc/06/61/30/195066130.db2.gz VURPOHUBRDNFDB-GOSISDBHSA-N 0 0 455.587 5.277 10 0 JKAERN COc1ccc2cc(CNCc3c(C)nn(C)c3C)c(OCc3ccccc3Cl)nc2c1 ZINC000012726889 195097646 /nfs/dbraw/zinc/09/76/46/195097646.db2.gz IEWIMDBLGMXZCT-UHFFFAOYSA-N 0 0 450.970 5.116 10 0 JKAERN CC[C@@H](C)N(C(=O)CSc1nnc2n1c1ccccc1c(=O)n2-c1cc(C)ccc1C)[C@H](C)CC ZINC000012732830 195099367 /nfs/dbraw/zinc/09/93/67/195099367.db2.gz CAWSIVRSBWYDFK-WOJBJXKFSA-N 0 0 491.661 5.168 10 0 JKAERN O=c1c2ccccc2n2c(=S)sc(-c3cccc(Cl)c3)c2n1Cc1ccccc1Cl ZINC000020617822 195189898 /nfs/dbraw/zinc/18/98/98/195189898.db2.gz PACCCQRZLSAKDF-UHFFFAOYSA-N 0 0 469.418 7.067 10 0 JKAERN CCOC(=O)[C@H]1[C@@H]2NC(=S)N(c3cccc(C)c3C)[C@@]1(C)Oc1c(Cl)cc(Cl)cc12 ZINC000020641107 195192856 /nfs/dbraw/zinc/19/28/56/195192856.db2.gz HPZYSCSRCJYSQA-HMFYCAOWSA-N 0 0 465.402 5.334 10 0 JKAERN O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(F)c(S(=O)(=O)N2CCCc3ccccc32)c1 ZINC000020664504 195197312 /nfs/dbraw/zinc/19/73/12/195197312.db2.gz GARFFOPUHIQCBI-UHFFFAOYSA-N 0 0 478.467 5.238 10 0 JKAERN CSc1ccc2cc(CN(C[C@H]3CCCO3)C(=O)c3ccc(C)s3)c(N3CCCC3)nc2c1 ZINC000020910674 195246004 /nfs/dbraw/zinc/24/60/04/195246004.db2.gz GNLATFLQBRJWCF-OAQYLSRUSA-N 0 0 481.687 5.748 10 0 JKAERN [NH3+][C@H](CC(=O)[O-])[C@H](C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)c(Cl)c1 ZINC000021301686 195293298 /nfs/dbraw/zinc/29/32/98/195293298.db2.gz OXEBLPITORULDN-ISKFKSNPSA-N 0 0 470.352 5.235 10 0 JKAERN COc1ccccc1-n1c(-c2c(C)oc3ccccc32)cs/c1=N/S(=O)(=O)c1ccccc1C ZINC000062838785 195431169 /nfs/dbraw/zinc/43/11/69/195431169.db2.gz KCUJVUOWFISDGQ-CYYJNZCTSA-N 0 0 490.606 5.867 10 0 JKAERN Cc1cc(C)cc([C@H](CC(=O)C[C@@H](c2cc(C)cc(C)c2)C2CCCCC2)C2CCCCC2)c1 ZINC000095933809 129940463 /nfs/dbraw/zinc/94/04/63/129940463.db2.gz KTJQHYWJLJCDEP-CZNDPXEESA-N 0 0 458.730 9.298 10 0 JKAERN O=C(CCc1ccc(CSC2CCCC2)cc1)CCc1ccc(CSC2CCCC2)cc1 ZINC000095933917 129940784 /nfs/dbraw/zinc/94/07/84/129940784.db2.gz FAKPJMJDUFJXNN-UHFFFAOYSA-N 0 0 466.756 8.173 10 0 JKAERN O=C(c1ccc(C2CCCCC2)c(Cl)c1Cl)c1ccc(C2CCCCC2)c(Cl)c1Cl ZINC000095933833 129940817 /nfs/dbraw/zinc/94/08/17/129940817.db2.gz VVWJPLXDQJYZAM-UHFFFAOYSA-N 0 0 484.294 9.627 10 0 JKAERN C[C@@H]1C[C@H](O)[C@]2(C)[C@@H](O)C[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2[C@H]1C ZINC000096023853 129954025 /nfs/dbraw/zinc/95/40/25/129954025.db2.gz BEGONBGYCMTFIR-RZAVEIDBSA-N 0 0 458.727 5.966 10 0 biogenic JKAERN COc1cccc(C(=O)N(Cc2ccc(C)cc2)c2cccc(CC(=O)NCCc3ccccn3)c2)c1 ZINC000096281114 130026658 /nfs/dbraw/zinc/02/66/58/130026658.db2.gz FFZXRAOULKIEKD-UHFFFAOYSA-N 0 0 493.607 5.147 10 0 JKAERN CCC(=O)N1CCc2ccc(O[C@@H](C)C(=O)NCc3cccc(C)c3)cc2[C@@H]1c1cccc(C)c1 ZINC000096281185 130027039 /nfs/dbraw/zinc/02/70/39/130027039.db2.gz JKKLDFXGQNVNEH-ZTOMLWHTSA-N 0 0 470.613 5.271 10 0 JKAERN O=C(CCc1c(-c2ccccc2)nc2ccc(-c3cc4ccccc4s3)cn21)N1CCOCC1 ZINC000096287273 130030279 /nfs/dbraw/zinc/03/02/79/130030279.db2.gz ZSCPNEBHXSAOJJ-UHFFFAOYSA-N 0 0 467.594 5.674 10 0 JKAERN COCCNC(=O)[C@@H](c1ccccc1)n1c(Cc2ccccc2F)nc2cc(Cl)c(Cl)cc21 ZINC000096288654 130033331 /nfs/dbraw/zinc/03/33/31/130033331.db2.gz PJBCUAASOLDAFT-XMMPIXPASA-N 0 0 486.374 5.425 10 0 JKAERN Cc1ccc([C@@H](CC(=O)Nc2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc32)c(Cl)n1 ZINC000096292267 130044530 /nfs/dbraw/zinc/04/45/30/130044530.db2.gz HPEWTFNLOGVUJP-LJQANCHMSA-N 0 0 457.883 6.704 10 0 JKAERN CCCC[C@@H](CC)C(=O)OCCC(=O)CCC(=O)CCC(=O)CCOC(=O)[C@@H](CC)CCCC ZINC000096334461 130071920 /nfs/dbraw/zinc/07/19/20/130071920.db2.gz PIJGFLKELLIZCD-SZPZYZBQSA-N 0 0 482.658 5.554 10 0 JKAERN CC(C)c1ccc([C@H]2c3c(nn(-c4ccccc4)c3-c3ccco3)C(=O)N2c2nccs2)cc1 ZINC000096336435 130073564 /nfs/dbraw/zinc/07/35/64/130073564.db2.gz USVWYGUVTMGMOO-DEOSSOPVSA-N 0 0 466.566 6.462 10 0 JKAERN CC(C)(C)OC(=O)N1CCC(COc2nc3ccccc3n2Cc2cccc(Cl)c2)CC1 ZINC000095084087 518801168 /nfs/dbraw/zinc/80/11/68/518801168.db2.gz LHSLRNYNXKZPDG-UHFFFAOYSA-N 0 0 455.986 5.764 10 0 JKAERN CC(C)(C)OC(=O)N1CCC[C@H](COc2nc3ccccc3n2Cc2c(Cl)cccc2Cl)C1 ZINC000095085416 518808105 /nfs/dbraw/zinc/80/81/05/518808105.db2.gz RYAMOHCLQGJBAG-KRWDZBQOSA-N 0 0 490.431 6.417 10 0 JKAERN CC(C)(C)OC(=O)N1CCC[C@H]1COc1nc2ccccc2n1Cc1ccc(Br)cc1 ZINC000095085902 518808412 /nfs/dbraw/zinc/80/84/12/518808412.db2.gz KDVBNFHDMARBTK-IBGZPJMESA-N 0 0 486.410 5.625 10 0 JKAERN CC(C)(C)OC(=O)N1CC[C@H](COc2nc3ccccc3n2Cc2cc(Cl)ccc2Cl)C1 ZINC000095084088 518815456 /nfs/dbraw/zinc/81/54/56/518815456.db2.gz XVINCSUKBGRVPY-INIZCTEOSA-N 0 0 476.404 6.027 10 0 JKAERN C=Cc1ccc(CSc2nnc3n2c2ccc(Cl)cc2c(=O)n3CCCOC(C)C)cc1 ZINC000033256528 519318661 /nfs/dbraw/zinc/31/86/61/519318661.db2.gz MXOASQKAEBYMJJ-UHFFFAOYSA-N 0 0 469.010 5.448 10 0 JKAERN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OP(=O)(O[C@@H]1C[C@H](C)CC[C@H]1C(C)C)[C@@H](O)c1ccccc1F ZINC000012506553 519803265 /nfs/dbraw/zinc/80/32/65/519803265.db2.gz BTMZUQIPLOYBMO-NJPCZHJYSA-N 0 0 482.617 7.965 10 0 JKAERN CCCNC(=O)Cn1c2c(-c3ccc(Cl)cc3Cl)sc(=S)n2c2ccccc2c1=O ZINC000021658221 519882367 /nfs/dbraw/zinc/88/23/67/519882367.db2.gz QMXGKOGBYHZBPJ-UHFFFAOYSA-N 0 0 478.426 5.545 10 0 JKAERN CCOCCCNC(=O)c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)c1ccccc1S2 ZINC000002912821 519895125 /nfs/dbraw/zinc/89/51/25/519895125.db2.gz JBLBWBKUWLTTJS-UHFFFAOYSA-N 0 0 481.017 5.808 10 0 JKAERN CCOCCCn1c2ccc(C(=O)OCC)cc2nc1SCc1cc(F)c(F)cc1F ZINC000023424984 519901068 /nfs/dbraw/zinc/90/10/68/519901068.db2.gz DGKVRLSDZFCYKZ-UHFFFAOYSA-N 0 0 452.498 5.349 10 0 JKAERN CCCCCN(Cc1cccn1Cc1cccc(C(F)(F)F)c1)C(=O)CN(CC)C(=O)CCC ZINC000033688896 520175148 /nfs/dbraw/zinc/17/51/48/520175148.db2.gz VYLJNGMWAJTKJB-UHFFFAOYSA-N 0 0 479.587 5.723 10 0 JKAERN CCCCOC(=O)c1ccc(OC(=O)c2sc3ncn(Cc4ccccc4F)c(=O)c3c2C)cc1 ZINC000002919970 520724279 /nfs/dbraw/zinc/72/42/79/520724279.db2.gz CPAJWIYDLWOBDF-UHFFFAOYSA-N 0 0 494.544 5.130 10 0 JKAERN CC1=NN[C@H](Nc2cc(-c3cccc(C)c3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)C1 ZINC000040443239 520901073 /nfs/dbraw/zinc/90/10/73/520901073.db2.gz QRPIWHYRENKAGH-QHCPKHFHSA-N 0 0 458.591 5.059 10 0 JKAERN CCOc1ccc(CC(=O)N2CCC(n3c(Cc4ccccc4)nc4ccccc43)CC2)cc1 ZINC000023453540 520934851 /nfs/dbraw/zinc/93/48/51/520934851.db2.gz IPCPAWMTHFXJBS-UHFFFAOYSA-N 0 0 453.586 5.432 10 0 JKAERN CCOC(=O)[C@@H](C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1Cl ZINC000043068456 521032693 /nfs/dbraw/zinc/03/26/93/521032693.db2.gz LUZZPGJQJKMMDM-SNVBAGLBSA-N 0 0 451.224 5.913 10 0 JKAERN CCC(=O)N1CCc2ccc(O[C@H](CC)C(=O)N(C)Cc3ccco3)cc2[C@@H]1c1ccc(C)cc1 ZINC000037603096 521160035 /nfs/dbraw/zinc/16/00/35/521160035.db2.gz AOLSNIDRCUHSHI-IAPPQJPRSA-N 0 0 474.601 5.288 10 0 JKAERN CCCN(CC(=O)N1CCn2cccc2[C@@H]1c1ccccc1)C(=O)Nc1ccc(F)c(Cl)c1 ZINC000034781520 521540864 /nfs/dbraw/zinc/54/08/64/521540864.db2.gz WYBUVXKXYOUOOT-DEOSSOPVSA-N 0 0 468.960 5.156 10 0 JKAERN CCCN(CCC)C(=O)Cn1c2c(-c3ccccc3F)sc(=S)n2c2ccccc2c1=O ZINC000020378486 521638195 /nfs/dbraw/zinc/63/81/95/521638195.db2.gz WVAOSRULPHKSTI-UHFFFAOYSA-N 0 0 469.607 5.500 10 0 JKAERN CCCN(CCC)C(=O)Cn1c2c(-c3ccc(C)cc3)sc(=S)n2c2ccccc2c1=O ZINC000020378618 521638343 /nfs/dbraw/zinc/63/83/43/521638343.db2.gz FJRVGKSTBCBYJG-UHFFFAOYSA-N 0 0 465.644 5.669 10 0 JKAERN COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3cccc(C)c3)cnc2n1C[C@@H]1CCCO1 ZINC000014746528 521769491 /nfs/dbraw/zinc/76/94/91/521769491.db2.gz ANCOJCFCONWPDW-QHCPKHFHSA-N 0 0 498.583 5.175 10 0 JKAERN COC(=O)c1c(NC(=O)c2ccoc2)c2cc(NCc3ccc(C)cc3C)cnc2n1CC(C)C ZINC000014745338 521772834 /nfs/dbraw/zinc/77/28/34/521772834.db2.gz LIGSIIIRHPFAFW-UHFFFAOYSA-N 0 0 474.561 5.553 10 0 JKAERN COC(=O)c1cc(CNC(=O)C2(c3ccc(Cl)cc3)CCC2)cc(NC(=O)Cc2ccsc2)c1 ZINC000014882305 521846166 /nfs/dbraw/zinc/84/61/66/521846166.db2.gz AMIRYHHSROULPS-UHFFFAOYSA-N 0 0 497.016 5.107 10 0 JKAERN COC(=O)c1cc(OC)ccc1CC[C@H](O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 ZINC000077285837 521900812 /nfs/dbraw/zinc/90/08/12/521900812.db2.gz VVYOLOYSJKXAMJ-MRRXXYCUSA-N 0 0 487.983 6.520 10 0 in-vitro JKAERN COc1cc(-c2nc3sc(-c4ccccc4)cc3c(=O)[nH]2)ccc1OCc1ccc(C(C)(C)C)cc1 ZINC000065002703 521906957 /nfs/dbraw/zinc/90/69/57/521906957.db2.gz KCFURHLNVVOJGA-UHFFFAOYSA-N 0 0 496.632 7.204 10 0 JKAERN CC[C@@H](C)NC(=O)Cn1c2c(-c3ccc(Cl)cc3)sc(=S)n2c2ccccc2c1=O ZINC000021658199 522176166 /nfs/dbraw/zinc/17/61/66/522176166.db2.gz IOYOMGVOXLZYSI-CYBMUJFWSA-N 0 0 458.008 5.280 10 0 JKAERN COCc1ccc(C(=O)Nc2ccc(-c3nc(CNC(=O)[C@@H]4C[C@H]4c4ccccc4)c(C)o3)cc2)o1 ZINC000014888634 522966437 /nfs/dbraw/zinc/96/64/37/522966437.db2.gz KVWOKBTUPJDBDI-XZOQPEGZSA-N 0 0 485.540 5.062 10 0 JKAERN COc1cc2c(cc1OC)[C@@H](c1cccc(C(F)(F)F)c1)N(C(=O)/C=C/c1ccccc1)CC2 ZINC000023449526 523040180 /nfs/dbraw/zinc/04/01/80/523040180.db2.gz UMLRAHUMFYGYEY-TYBKAHOSSA-N 0 0 467.487 5.910 10 0 JKAERN COc1cc2nccc(Oc3ccc4c(cccc4C(=O)Nc4ccc(Cl)cc4)c3)c2cc1C(N)=O ZINC000029135610 523069248 /nfs/dbraw/zinc/06/92/48/523069248.db2.gz UTUQVVOKHILSBX-UHFFFAOYSA-N 0 0 497.938 6.194 10 0 JKAERN CCn1cc(/C=C2\N=C(c3ccccc3)N(CCc3c[nH]c4cc(F)ccc34)C2=O)c2ccccc21 ZINC000033434118 523306911 /nfs/dbraw/zinc/30/69/11/523306911.db2.gz WLJHVUUYTJLCFP-YUMHPJSZSA-N 0 0 476.555 6.154 10 0 JKAERN COc1ccc(-c2sc(=S)n3c2n(Cc2cccc(Cl)c2)c(=O)c2ccccc23)cc1OC ZINC000020378494 523307233 /nfs/dbraw/zinc/30/72/33/523307233.db2.gz QWSRMXWABXHDOK-UHFFFAOYSA-N 0 0 495.025 6.431 10 0 JKAERN CN(Cc1ccco1)C(=O)Cc1cccc(N(Cc2ccccc2)C(=O)/C=C/c2ccccc2)c1 ZINC000037600659 523425979 /nfs/dbraw/zinc/42/59/79/523425979.db2.gz HTESZOKGAIAZAU-ISLYRVAYSA-N 0 0 464.565 5.727 10 0 JKAERN CN(c1nc2ccccc2n1Cc1cc(Cl)ccc1Cl)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000095074398 523667057 /nfs/dbraw/zinc/66/70/57/523667057.db2.gz JLTBFTNBHFZJMH-LJQANCHMSA-N 0 0 489.447 6.227 10 0 JKAERN CN(c1nc2ccccc2n1Cc1c(Cl)cccc1Cl)C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000095074659 523667262 /nfs/dbraw/zinc/66/72/62/523667262.db2.gz RMHNERVCANZBDL-UHFFFAOYSA-N 0 0 489.447 6.227 10 0 JKAERN COc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCC3CCCCC3)n2C)cc1OC ZINC000014880937 523725102 /nfs/dbraw/zinc/72/51/02/523725102.db2.gz SSILYPNVIVOMFM-QFIPXVFZSA-N 0 0 494.661 5.219 10 0 JKAERN COCCN(Cc1cc2cc3c(cc2nc1-c1cccc(Cl)c1)OCO3)C(=O)c1ccco1 ZINC000014969541 523741633 /nfs/dbraw/zinc/74/16/33/523741633.db2.gz PSQYMBQIEGUGMU-UHFFFAOYSA-N 0 0 464.905 5.166 10 0 JKAERN COCCN(Cc1ccc(C(O)(c2ccccc2)c2ccccc2)o1)Cc1cccc(OC)c1 ZINC000036156148 523746662 /nfs/dbraw/zinc/74/66/62/523746662.db2.gz SCXWWPKTZJVPRR-UHFFFAOYSA-N 0 0 457.570 5.221 10 0 JKAERN CCc1ccc(NC(=O)c2sc(=S)n3c2[nH]c(=O)c2cc(Br)ccc23)cc1 ZINC000033251467 523993660 /nfs/dbraw/zinc/99/36/60/523993660.db2.gz PSFFWRANFAZANK-UHFFFAOYSA-N 0 0 460.378 5.561 10 0 JKAERN COc1ccc(CN(Cc2ccncc2)C(=O)c2cccc(N3CCCC3=O)c2)cc1OC1CCCC1 ZINC000082039671 524015916 /nfs/dbraw/zinc/01/59/16/524015916.db2.gz UHSKYQSQQNHJSC-UHFFFAOYSA-N 0 0 499.611 5.381 10 0 JKAERN COC(=O)[C@]12CC[C@@H](C)[C@H](C)[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000044093663 524020553 /nfs/dbraw/zinc/02/05/53/524020553.db2.gz BRZWXKGDPAZBLF-OKUTUCSLSA-N 0 0 486.737 6.149 10 0 biogenic,in-vitro JKAERN CO[C@H]1O[C@H](COCc2ccc(Cl)cc2Cl)C(=O)[C@H]1OCc1ccc(Cl)cc1Cl ZINC000077302653 524022538 /nfs/dbraw/zinc/02/25/38/524022538.db2.gz ALWALZTVIADTRS-RLLQIKCJSA-N 0 0 480.171 5.343 10 0 in-vitro JKAERN Cc1ccc(C)c(CSc2nnc3n2c2ccc(C)cc2c(=O)n3CCCOC(C)C)c1 ZINC000033256504 524107470 /nfs/dbraw/zinc/10/74/70/524107470.db2.gz ZHCDRYVCOURHTR-UHFFFAOYSA-N 0 0 450.608 5.077 10 0 JKAERN Cc1ccc(C)c(CSc2nnc3n2c2cc(Cl)ccc2c(=O)n3CCCOC(C)C)c1 ZINC000032985575 524107977 /nfs/dbraw/zinc/10/79/77/524107977.db2.gz YKPZPSZRZIIACD-UHFFFAOYSA-N 0 0 471.026 5.422 10 0 JKAERN Cc1cccc(-n2c3nn(CN4CCC[C@H](C(F)(F)F)C4)c(=S)n3c3ccccc3c2=O)c1C ZINC000016838045 524139407 /nfs/dbraw/zinc/13/94/07/524139407.db2.gz UVCIBVGYTDQDEQ-KRWDZBQOSA-N 0 0 487.551 5.018 10 0 JKAERN COc1ccc(Cn2c3ccccc3nc2OCC2CCN(C(=O)OC(C)(C)C)CC2)cc1 ZINC000095076350 524258271 /nfs/dbraw/zinc/25/82/71/524258271.db2.gz UBLVIJUNGRCPKP-UHFFFAOYSA-N 0 0 451.567 5.119 10 0 JKAERN COc1ccc(N2CCCN(Cc3cccc(Cl)c3)C2=O)c(NC(=O)c2ccccc2OC)c1 ZINC000034739715 524406289 /nfs/dbraw/zinc/40/62/89/524406289.db2.gz MHIQLWZNMOQXME-UHFFFAOYSA-N 0 0 479.964 5.442 10 0 JKAERN COc1ccccc1CN(C(=O)c1ccc(C)cc1)c1ccc(CC(=O)NCc2ccncc2)cc1 ZINC000034679730 524427479 /nfs/dbraw/zinc/42/74/79/524427479.db2.gz SGSAEMRAOOJYNF-UHFFFAOYSA-N 0 0 479.580 5.105 10 0 JKAERN Cc1ccc(CN2C(=O)O[C@@H](c3ccc(NC(=O)c4cccc(C)c4)cc3)[C@@H]2C(=O)NC(C)C)cc1 ZINC000036217080 524430477 /nfs/dbraw/zinc/43/04/77/524430477.db2.gz VNCIICAAGVRWNC-FTJBHMTQSA-N 0 0 485.584 5.142 10 0 JKAERN Cc1cc(C)cc(OCc2nc(C(=O)N[C@@H]3CCCC[C@@H]3NC(=O)/C=C/c3ccccc3)cs2)c1 ZINC000034905567 524453605 /nfs/dbraw/zinc/45/36/05/524453605.db2.gz QVSBOCZRYJXMIK-QKAOGNPNSA-N 0 0 489.641 5.210 10 0 JKAERN Cc1cccc(NC(=O)Cn2c3c(-c4cccc(Cl)c4)sc(=S)n3c3ccccc3c2=O)c1 ZINC000020378726 524607762 /nfs/dbraw/zinc/60/77/62/524607762.db2.gz ULNNDDVWFUYWPW-UHFFFAOYSA-N 0 0 492.025 6.313 10 0 JKAERN COc1ccccc1NC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc(Br)ccc12 ZINC000033251442 524633269 /nfs/dbraw/zinc/63/32/69/524633269.db2.gz KYFRFGGPERMWMT-UHFFFAOYSA-N 0 0 462.350 5.007 10 0 JKAERN Cc1ccc(CSc2nnc(-c3cc(-c4cccs4)nc4cc(C)c(C)cc43)n2C(C)C)c(C)c1 ZINC000025165338 524650240 /nfs/dbraw/zinc/65/02/40/524650240.db2.gz MRIVBQWCZONFJB-UHFFFAOYSA-N 0 0 498.721 8.329 10 0 JKAERN COc1ccc(Nc2nc3cc(C(N)=O)ccc3n2Cc2ccccc2C(F)(F)F)cc1F ZINC000043009243 524721559 /nfs/dbraw/zinc/72/15/59/524721559.db2.gz VNROUTRMDOWCIR-UHFFFAOYSA-N 0 0 458.415 5.094 10 0 JKAERN C[C@@H](NC(=O)c1ccc2c(=O)[nH]c3c(-c4cccc(C(F)(F)F)c4)nnn3c2c1)c1ccc(F)cc1 ZINC000021867849 525333797 /nfs/dbraw/zinc/33/37/97/525333797.db2.gz JXBYRLVYAQAQJS-CYBMUJFWSA-N 0 0 495.436 5.299 10 0 JKAERN Cc1ccccc1[C@H]1c2ccsc2CCN1C(=O)CN(C(=O)/C=C/c1ccccc1)C1CC1 ZINC000016529542 525449083 /nfs/dbraw/zinc/44/90/83/525449083.db2.gz JMJJQZGRBHAADJ-IUKPUOCZSA-N 0 0 456.611 5.235 10 0 JKAERN Cc1c(C(=O)Nc2ccccc2)cc(-c2ccccc2)n1CCSCc1c(F)cccc1Cl ZINC000012369510 525660801 /nfs/dbraw/zinc/66/08/01/525660801.db2.gz OUTHQVDBNLHDMJ-UHFFFAOYSA-N 0 0 479.020 7.442 10 0 JKAERN COc1cccc(C(=O)Nc2ccc(N3CCCN(C(=O)c4ccc(Cl)cc4Cl)CC3)nc2)c1 ZINC000034680935 525834342 /nfs/dbraw/zinc/83/43/42/525834342.db2.gz YWAPUCMGTXWJBO-UHFFFAOYSA-N 0 0 499.398 5.002 10 0 JKAERN COc1cccc(CC(=O)Nc2ccc(N3CCCN(Cc4cc(C)cc(C)c4)C3=O)cc2)c1 ZINC000034734826 525874454 /nfs/dbraw/zinc/87/44/54/525874454.db2.gz HSRMCVSVGGASRJ-UHFFFAOYSA-N 0 0 457.574 5.326 10 0 JKAERN Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc(Oc3ccnc4[nH]c(=O)[nH]c43)c2)cc1 ZINC000095080675 525928626 /nfs/dbraw/zinc/92/86/26/525928626.db2.gz ASHZYIQYDAGJAL-UHFFFAOYSA-N 0 0 497.559 5.479 10 0 JKAERN Cc1cnc(SCc2ccccn2)nc1[C@@H]1CCCN(C(=O)c2ccc(-c3ccco3)cc2)C1 ZINC000012247427 526101910 /nfs/dbraw/zinc/10/19/10/526101910.db2.gz WXDBBZSSTAXSKX-JOCHJYFZSA-N 0 0 470.598 5.752 10 0 JKAERN S=C(Nc1ccc(Cl)c(Cl)c1)N(CCCN1CCOCC1)Cc1ccc(Cl)cc1 ZINC000020457712 526385766 /nfs/dbraw/zinc/38/57/66/526385766.db2.gz GDUHUACLNCIDJG-UHFFFAOYSA-N 0 0 472.869 5.568 10 0 JKAERN [O-][n+]1cccc2c1c(Br)nn2C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000089219944 526391570 /nfs/dbraw/zinc/39/15/70/526391570.db2.gz LPIVVSUEAZZCSG-UHFFFAOYSA-N 0 0 456.343 5.272 10 0 JKAERN O=C(c1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1)N1CCc2ccccc2C1 ZINC000034760887 526658822 /nfs/dbraw/zinc/65/88/22/526658822.db2.gz YHAQXORRBXZPHP-JLPGSUDCSA-N 0 0 454.551 5.122 10 0 JKAERN O=C(CN(C(=O)C1CCCC1)C1CC1)N1CCc2sccc2[C@H]1COc1ccc(Cl)cc1 ZINC000036115785 526691876 /nfs/dbraw/zinc/69/18/76/526691876.db2.gz LKWRAXXKKWIKEF-JOCHJYFZSA-N 0 0 473.038 5.088 10 0 JKAERN O=C(c1ccc2c(c1)OCO2)N(Cc1cccc(OC[C@@H]2CC=CCC2)c1)Cc1ccccn1 ZINC000014981001 526727674 /nfs/dbraw/zinc/72/76/74/526727674.db2.gz YCSVNQVGUKPAGG-OAQYLSRUSA-N 0 0 456.542 5.388 10 0 JKAERN Cc1oc(-c2cccc(NC(=O)CCc3cccnc3)c2)nc1CNC(=O)c1ccc2cc[nH]c2c1 ZINC000014883432 526735580 /nfs/dbraw/zinc/73/55/80/526735580.db2.gz YCNDZTFBLIOAMX-UHFFFAOYSA-N 0 0 479.540 5.028 10 0 JKAERN Cc1nc(CC(=O)N2CCC(c3nc(-c4cccnc4)ncc3-c3ccccc3C)CC2)cs1 ZINC000014878979 526786223 /nfs/dbraw/zinc/78/62/23/526786223.db2.gz PBZIZTUJNPUVLG-UHFFFAOYSA-N 0 0 469.614 5.228 10 0 JKAERN Cc1occc1C(=O)N(C)[C@@H](Cc1ccccc1)C1CCN(C(=O)c2cc3cc(C)ccc3[nH]2)CC1 ZINC000014975016 526801216 /nfs/dbraw/zinc/80/12/16/526801216.db2.gz YUNCEVOGANGDEE-NDEPHWFRSA-N 0 0 483.612 5.613 10 0 JKAERN Cc1occc1C(=O)N(C)[C@H](Cc1ccccc1)C1CCN(C(=O)c2cccc(F)c2F)CC1 ZINC000014986068 526803433 /nfs/dbraw/zinc/80/34/33/526803433.db2.gz WJFQBYZYTKRTAE-XMMPIXPASA-N 0 0 466.528 5.102 10 0 JKAERN Clc1cc(Cl)c2o/c(=N/c3ccc(-c4ccccc4)cc3)c(-c3nc4ccccc4[nH]3)cc2c1 ZINC000012491988 526928634 /nfs/dbraw/zinc/92/86/34/526928634.db2.gz AIVUTWLMFRHKCI-CCFHIKDMSA-N 0 0 482.370 8.182 10 0 JKAERN Cn1cc(/C=C2\N=C(c3ccccc3)N(CCc3c[nH]c4cc(F)ccc34)C2=O)c2ccccc21 ZINC000033433931 527144491 /nfs/dbraw/zinc/14/44/91/527144491.db2.gz BYEFBVSEUYGHDN-YSMPRRRNSA-N 0 0 462.528 5.671 10 0 JKAERN O=C(Cn1c2c(-c3ccccc3)sc(=S)n2c2ccccc2c1=O)OCc1ccccc1 ZINC000020378498 527357817 /nfs/dbraw/zinc/35/78/17/527357817.db2.gz TYUPUWAJZJFRBW-UHFFFAOYSA-N 0 0 458.564 5.456 10 0 JKAERN O=c1c2ccccc2n2c(SCc3ccc(F)cc3Cl)nnc2n1CCc1ccccc1 ZINC000033256483 527465822 /nfs/dbraw/zinc/46/58/22/527465822.db2.gz XJTURSIOGINZAO-UHFFFAOYSA-N 0 0 464.953 5.372 10 0 JKAERN Cc1nn(-c2ccccc2)c2ncc(C(=O)NCc3ccco3)c(NCc3ccc(Cl)cc3)c12 ZINC000033126534 527556425 /nfs/dbraw/zinc/55/64/25/527556425.db2.gz UNYLGTMPPTTXAL-UHFFFAOYSA-N 0 0 471.948 5.517 10 0 JKAERN O=C(C(c1ccccc1)c1ccccc1)N(Cc1ccc(OC[C@H]2CCCO2)cc1)Cc1cccnc1 ZINC000014884320 527668054 /nfs/dbraw/zinc/66/80/54/527668054.db2.gz IGOOFCBWVBNGNF-SSEXGKCCSA-N 0 0 492.619 6.000 10 0 JKAERN CCn1c(C(=O)N2CCCC2)cc2cc(NC(=O)c3ccccc3SCc3ccccc3)ccc21 ZINC000096275564 535960870 /nfs/dbraw/zinc/96/08/70/535960870.db2.gz UQHVKGDTHQGOCU-UHFFFAOYSA-N 0 0 483.637 6.442 10 0 JKAERN Cc1nn(-c2ccc(C)cc2)c(NC(=O)CN(C(=O)C2CCCC2)C(C)C)c1-c1ccccc1 ZINC000000738924 553776382 /nfs/dbraw/zinc/77/63/82/553776382.db2.gz PWEDIQWVRYJPCG-UHFFFAOYSA-N 0 0 458.606 5.522 10 0 JKAERN CSc1ccc(CCNC(=O)c2[nH]c3ccccc3c2[S@](=O)c2ccc(Cl)cc2)cc1 ZINC000009211734 554981703 /nfs/dbraw/zinc/98/17/03/554981703.db2.gz WFYAZFRIYKKMFX-HKBQPEDESA-N 0 0 469.031 5.682 10 0 JKAERN CCc1ccc(N(CC)C(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@@H]2c2cccs2)cc1 ZINC000009433084 555202959 /nfs/dbraw/zinc/20/29/59/555202959.db2.gz ZUKIZABSYSJZFK-IZZNHLLZSA-N 0 0 460.643 6.300 10 0 JKAERN O=c1c2sccc2nc(SCc2nc3ccccc3[nH]2)n1-c1ccc(Br)cc1 ZINC000009474384 555256545 /nfs/dbraw/zinc/25/65/45/555256545.db2.gz YBCUHSUYUBVMAY-UHFFFAOYSA-N 0 0 469.389 5.378 10 0 JKAERN Cc1nn(Cc2cccc(C(=O)N=[S@@](C)(=O)c3ccc(Cl)cc3)c2)c(C)c1Br ZINC000013466351 555401799 /nfs/dbraw/zinc/40/17/99/555401799.db2.gz JXYLCUAVSAQQPH-NDEPHWFRSA-N 0 0 480.815 5.261 10 0 JKAERN CC(=O)O[C@@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)/C(=C/c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000013467297 555401897 /nfs/dbraw/zinc/40/18/97/555401897.db2.gz VUCBIDHGTAAXMW-ODXXGSJDSA-N 0 0 464.646 6.586 10 0 JKAERN COc1cc2c(cc1OC)[C@H](C(=O)Nc1ccc(C)cc1Cl)[C@H](c1ccccc1F)N(C)C2=O ZINC000009776857 555495312 /nfs/dbraw/zinc/49/53/12/555495312.db2.gz HHMXVCHEUBCNQM-ZEQRLZLVSA-N 0 0 482.939 5.354 10 0 JKAERN C[C@@H](NC(=O)c1ccccc1C(=O)N[C@H](C)C12CC3CC(CC(C3)C1)C2)C12CC3CC(CC(C3)C1)C2 ZINC000013986872 555667069 /nfs/dbraw/zinc/66/70/69/555667069.db2.gz CTOYAMIQUPFSJL-LCVCVFIYSA-N 0 0 488.716 6.356 10 0 JKAERN CC(=O)C1=NN(c2ccccc2)[C@](NN(c2nc3ccccc3s2)c2ccccc2)(C(C)=O)S1 ZINC000020161578 555677304 /nfs/dbraw/zinc/67/73/04/555677304.db2.gz WVYHUIUGNMNURB-RUZDIDTESA-N 0 0 487.610 5.338 10 0 JKAERN CCOc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OCc1ccccc1Cl ZINC000020175713 555681596 /nfs/dbraw/zinc/68/15/96/555681596.db2.gz IQCLVWPHCFAJCZ-CXUHLZMHSA-N 0 0 484.824 6.409 10 0 JKAERN CCOc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCc1cccc2ccccc21 ZINC000020175699 555681657 /nfs/dbraw/zinc/68/16/57/555681657.db2.gz HTKKRWUDQTYWRP-UDWIEESQSA-N 0 0 455.988 6.800 10 0 JKAERN COc1cc(Br)cc(C[NH2+]Cc2ccc(C(=O)[O-])cc2)c1OCc1ccccc1 ZINC000010475225 555718867 /nfs/dbraw/zinc/71/88/67/555718867.db2.gz KGGBNOQRJACDLM-UHFFFAOYSA-N 0 0 456.336 5.025 10 0 JKAERN COc1cc(CN2CCN(C(O)(c3ccccc3)c3ccccc3)CC2)ccc1OCc1ccccc1 ZINC000020228693 555719040 /nfs/dbraw/zinc/71/90/40/555719040.db2.gz SRIUZCISHUZRDO-UHFFFAOYSA-N 0 0 494.635 5.285 10 0 JKAERN O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)[NH2+]Cc1ccc(OCc2ccccc2)c(Br)c1 ZINC000010475464 555719129 /nfs/dbraw/zinc/71/91/29/555719129.db2.gz IBENRGGAARBLAI-HSZRJFAPSA-N 0 0 479.374 5.295 10 0 JKAERN C[C@H]1CCCCN1C(=O)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)c1ccccc1[S@]2=O ZINC000020242463 555739042 /nfs/dbraw/zinc/73/90/42/555739042.db2.gz UIDFIXWVVHSOBD-FFZYEISDSA-N 0 0 476.573 5.167 10 0 JKAERN COc1ccc(CN(Cc2ccccn2)C(=S)Nc2ccc(C(F)(F)F)cc2Cl)cc1 ZINC000020248605 555742726 /nfs/dbraw/zinc/74/27/26/555742726.db2.gz GVLRNHHKLGUZQA-UHFFFAOYSA-N 0 0 465.928 6.162 10 0 JKAERN COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2c2ccccc2F)cc1OC ZINC000020258932 555744443 /nfs/dbraw/zinc/74/44/43/555744443.db2.gz SGXBCANGQNYBFJ-OAQYLSRUSA-N 0 0 455.327 5.961 10 0 JKAERN COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2c2ccccc2F)cc1OC ZINC000020258930 555744446 /nfs/dbraw/zinc/74/44/46/555744446.db2.gz SGXBCANGQNYBFJ-NRFANRHFSA-N 0 0 455.327 5.961 10 0 JKAERN COc1ccccc1NC(=S)NCCc1c2cc(Cl)c(Cl)cc2[nH]c1-c1ccc(F)cc1 ZINC000020275042 555749690 /nfs/dbraw/zinc/74/96/90/555749690.db2.gz KBJOANUOSYNNCI-UHFFFAOYSA-N 0 0 488.415 6.819 10 0 JKAERN COc1cc(C=C2SC(=S)NC2=O)cc(Br)c1OC(=O)c1ccc(C)cc1 ZINC000020366773 555787452 /nfs/dbraw/zinc/78/74/52/555787452.db2.gz WRBFNWUUPIYXSE-DHDCSXOGSA-N 0 0 464.362 5.314 10 0 JKAERN Cc1cccc(N=C(Nc2cccc(C)c2)C(=C(Cl)C(Cl)Br)[N+](=O)[O-])c1 ZINC000020408147 555787776 /nfs/dbraw/zinc/78/77/76/555787776.db2.gz FSKNQUZBXMSJDU-ICFOKQHNSA-N 0 0 457.155 6.315 10 0 JKAERN Cc1cccc(CN(CCCN2CCOCC2)C(=S)Nc2ccc(Cl)cc2C(F)(F)F)c1 ZINC000020408070 555787848 /nfs/dbraw/zinc/78/78/48/555787848.db2.gz MILIDFBMDYRUKY-UHFFFAOYSA-N 0 0 486.003 5.589 10 0 JKAERN Cc1noc(-c2ccc(CSc3nnc(SCc4ccc(-c5nc(C)no5)cc4)s3)cc2)n1 ZINC000020427086 555791019 /nfs/dbraw/zinc/79/10/19/555791019.db2.gz NSQHMYATFSODEW-UHFFFAOYSA-N 0 0 494.627 5.840 10 0 JKAERN Cc1ccccc1OCCOCCOc1ccc(Br)cc1C=C1SC(=S)NC1=O ZINC000020419043 555791085 /nfs/dbraw/zinc/79/10/85/555791085.db2.gz AHGDGTCEAJSBIL-UYRXBGFRSA-N 0 0 494.432 5.561 10 0 JKAERN Cc1ccccc1C(=O)Nc1sc2c(c1C(=O)N1C[C@@H](C)O[C@@H](C)C1)CC[C@H](C(C)(C)C)C2 ZINC000020418415 555791129 /nfs/dbraw/zinc/79/11/29/555791129.db2.gz ITUODSANZHIIBD-OTWHNJEPSA-N 0 0 468.663 5.709 10 0 JKAERN Oc1c(C23CC4CC(CC(C4)C2)C3)cc(C23CC4CC(CC(C4)C2)C3)cc1C12CC3CC(CC(C3)C1)C2 ZINC000020428757 555791171 /nfs/dbraw/zinc/79/11/71/555791171.db2.gz ZGJLHOAJMMLXEM-UHFFFAOYSA-N 0 0 496.779 8.796 10 0 JKAERN CC(C)(C)[C@@H]1CCc2c(sc(NC(=O)c3cccnc3)c2C(=O)Nc2cccc3ccccc32)C1 ZINC000020467899 555791388 /nfs/dbraw/zinc/79/13/88/555791388.db2.gz HLSFXESBICJNCA-HXUWFJFHSA-N 0 0 483.637 6.952 10 0 JKAERN O[C@H](COc1ccc(OCc2ccccc2)cc1)Cn1c2ccccc2nc1SCc1ccccc1 ZINC000020522820 555792355 /nfs/dbraw/zinc/79/23/55/555792355.db2.gz KBVDRILXVMVKGP-VWLOTQADSA-N 0 0 496.632 6.348 10 0 JKAERN O=C(Cn1c2ccccc2nc1-c1cscn1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000014361298 555799342 /nfs/dbraw/zinc/79/93/42/555799342.db2.gz UNEAFJHVCUTDMW-UHFFFAOYSA-N 0 0 470.398 5.836 10 0 JKAERN O=C(c1nn2c(c1Br)N[C@@H](c1ccco1)C[C@@H]2C(F)(F)F)N1CCCc2ccccc21 ZINC000020533674 555805224 /nfs/dbraw/zinc/80/52/24/555805224.db2.gz NEXRCAWPJRZKFX-CZUORRHYSA-N 0 0 495.299 5.492 10 0 JKAERN O=C(c1ccc(C(=O)N2c3ccccc3[C@H]3C=CC=C[C@@H]32)cc1)n1c2ccccc2c2ccccc21 ZINC000020533922 555805948 /nfs/dbraw/zinc/80/59/48/555805948.db2.gz HRICFFMEUXTBOV-KCWPFWIISA-N 0 0 466.540 6.722 10 0 JKAERN C[C@@H](NC(=O)c1c2c(sc1NC(=O)c1ccccc1)C[C@H](C(C)(C)C)CC2)c1ccccc1 ZINC000020551375 555807190 /nfs/dbraw/zinc/80/71/90/555807190.db2.gz PZFICUMNZULVNL-WIYYLYMNSA-N 0 0 460.643 6.642 10 0 JKAERN C[C@H](NC(=O)c1c2c(sc1NC(=O)c1ccccc1)C[C@H](C(C)(C)C)CC2)c1ccccc1 ZINC000020551377 555807228 /nfs/dbraw/zinc/80/72/28/555807228.db2.gz PZFICUMNZULVNL-GHTZIAJQSA-N 0 0 460.643 6.642 10 0 JKAERN C[C@@H](NC(=O)c1c(NC(=O)c2cccs2)sc2c1CC[C@H](C(C)(C)C)C2)c1ccccc1 ZINC000020551378 555807570 /nfs/dbraw/zinc/80/75/70/555807570.db2.gz WVXBKLKMJXDOLZ-AEFFLSMTSA-N 0 0 466.672 6.704 10 0 JKAERN Cc1oc(-c2ccccc2NC(=O)c2ccsc2)nc1CN(C)Cc1nc2ccccc2n1C ZINC000011789996 555825196 /nfs/dbraw/zinc/82/51/96/555825196.db2.gz NIPWRBNOINFZLH-UHFFFAOYSA-N 0 0 471.586 5.483 10 0 JKAERN Cc1nc2ccc(C(=O)N3CCC[C@@H](CCC(=O)Nc4ccc(Cl)cc4)C3)cc2nc1C ZINC000011844012 555834768 /nfs/dbraw/zinc/83/47/68/555834768.db2.gz UOSQPZFIOSOKSW-SFHVURJKSA-N 0 0 450.970 5.171 10 0 JKAERN Cc1nc2ccc(C(=O)N3CCC[C@H](CCC(=O)Nc4ccc(Cl)cc4)C3)cc2nc1C ZINC000011844011 555834842 /nfs/dbraw/zinc/83/48/42/555834842.db2.gz UOSQPZFIOSOKSW-GOSISDBHSA-N 0 0 450.970 5.171 10 0 JKAERN CCN(CC)S(=O)(=O)c1ccc(-c2csc(Nc3cccc(C(F)(F)F)c3)n2)cc1 ZINC000020608633 555845737 /nfs/dbraw/zinc/84/57/37/555845737.db2.gz JRVNTVSVZVGOQJ-UHFFFAOYSA-N 0 0 455.527 5.603 10 0 JKAERN COc1ccc(-c2n[nH]cc2CNc2nc(C)c(-c3ccn(Cc4cccc(F)c4)n3)s2)cc1 ZINC000015001451 555846210 /nfs/dbraw/zinc/84/62/10/555846210.db2.gz JNOSPQLDETUFJB-UHFFFAOYSA-N 0 0 474.565 5.513 10 0 JKAERN Cn1c([C@H]2CCCO2)nc2cc(NC(=O)CC3CCCC3)cc(C(=O)NC3(c4ccccc4)CC3)c21 ZINC000011911585 555859240 /nfs/dbraw/zinc/85/92/40/555859240.db2.gz TYAJTZIUMTYHTR-XMMPIXPASA-N 0 0 486.616 5.363 10 0 JKAERN CC1=C(CCN(C)Cc2nnc(SCCCO)n2-c2cccc(Cl)c2)C(C)(C)CCC1 ZINC000012034511 555888288 /nfs/dbraw/zinc/88/82/88/555888288.db2.gz WXDUUICEMUPZLY-UHFFFAOYSA-N 0 0 463.091 5.744 10 0 JKAERN Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)COc2ccc(Cl)cc2)CC1 ZINC000012099274 555906809 /nfs/dbraw/zinc/90/68/09/555906809.db2.gz SCBLLRVPMBNVRO-UHFFFAOYSA-N 0 0 499.014 5.952 10 0 JKAERN Cc1[nH]c2c(cccc2C(=O)N(Cc2cccc(OC[C@H]3CCOC3)c2)Cc2ccccn2)c1C ZINC000012152109 555925744 /nfs/dbraw/zinc/92/57/44/555925744.db2.gz YGPHKTPWWAZEOB-QHCPKHFHSA-N 0 0 469.585 5.438 10 0 JKAERN Cc1ccccc1-c1cnc(-c2cccnc2)nc1C1CCN(C(=O)c2cc(C(C)C)on2)CC1 ZINC000012185397 555936733 /nfs/dbraw/zinc/93/67/33/555936733.db2.gz ZKMKHHJNESQBIS-UHFFFAOYSA-N 0 0 467.573 5.645 10 0 JKAERN CC(C)(C)c1cc(CN2CCN(C[C@@H](O)c3ccc(Cl)cc3)CC2)cc(C(C)(C)C)c1O ZINC000022945071 555993522 /nfs/dbraw/zinc/99/35/22/555993522.db2.gz ZGSFWANJADAZQC-XMMPIXPASA-N 0 0 459.074 5.492 10 0 JKAERN COC(=O)C[C@@H](N[C@H]1c2ccccc2C(=O)N1C1CCCCC1)c1ccc(OCc2ccccc2)cc1 ZINC000023156983 556025279 /nfs/dbraw/zinc/02/52/79/556025279.db2.gz YYNZEXDFOFYAKW-PQHLKRTFSA-N 0 0 498.623 5.947 10 0 JKAERN COC(=O)C[C@H](N[C@@H]1c2ccccc2C(=O)N1C1CCCCC1)c1ccc(OCc2ccccc2)cc1 ZINC000023156992 556025476 /nfs/dbraw/zinc/02/54/76/556025476.db2.gz YYNZEXDFOFYAKW-JDXGNMNLSA-N 0 0 498.623 5.947 10 0 JKAERN CCOCCCn1c2ccc(C(=O)OCC)cc2nc1SCc1cc(F)c(F)c(F)c1 ZINC000023336822 556046923 /nfs/dbraw/zinc/04/69/23/556046923.db2.gz JHMSVEKFCNPPKU-UHFFFAOYSA-N 0 0 452.498 5.349 10 0 JKAERN Cc1ccc(Cl)c(OC2C[C@H]3CC[C@@H](C2)N3C(=O)c2ccc(CSc3ncccn3)cc2)c1 ZINC000023426392 556053910 /nfs/dbraw/zinc/05/39/10/556053910.db2.gz PJVDIQIICMYMLD-CBQGHPETSA-N 0 0 480.033 5.945 10 0 JKAERN CCc1ccc(C(=O)N2CCc3c4cc(OC)ccc4[nH]c3[C@H]2[C@H](C)Cc2ccc3c(c2)OCO3)cc1 ZINC000025155550 556196410 /nfs/dbraw/zinc/19/64/10/556196410.db2.gz FIVYLQKOTLOWCW-HZAQMHFWSA-N 0 0 496.607 6.086 10 0 JKAERN CCc1ccc(C(=O)N2CCc3c4cc(OC)ccc4[nH]c3[C@@H]2[C@@H](C)Cc2ccc3c(c2)OCO3)cc1 ZINC000025155535 556196426 /nfs/dbraw/zinc/19/64/26/556196426.db2.gz FIVYLQKOTLOWCW-ADSBAMQRSA-N 0 0 496.607 6.086 10 0 JKAERN CCOC(=O)c1ccc(-n2cnc3cc(C)c(C)cc32)c(NC(=O)c2cccc(OC(C)=O)c2C)c1 ZINC000025156029 556196669 /nfs/dbraw/zinc/19/66/69/556196669.db2.gz MOULWIMCWSZJBF-UHFFFAOYSA-N 0 0 485.540 5.305 10 0 JKAERN COCCCn1c(SCC(=O)c2ccccc2)nnc1-c1cc(-c2ccccc2)nc2ccccc21 ZINC000025163804 556201322 /nfs/dbraw/zinc/20/13/22/556201322.db2.gz DQIUHWPQPXIIFP-UHFFFAOYSA-N 0 0 494.620 6.172 10 0 JKAERN O=C(CCCCCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1nc(-c2ccccc2)cs1 ZINC000026779761 556261787 /nfs/dbraw/zinc/26/17/87/556261787.db2.gz WBMBMZZOPCAJIO-LTGZKZEYSA-N 0 0 493.679 6.210 10 0 JKAERN C=CCOc1ccc(/C=C2/SC(=S)N(c3ccc(Cl)c(C(F)(F)F)c3)C2=O)cc1 ZINC000027229355 556275354 /nfs/dbraw/zinc/27/53/54/556275354.db2.gz WWGUYFTVILVAHL-LICLKQGHSA-N 0 0 455.910 6.329 10 0 JKAERN CCOc1ccc(CN2CCN(Cc3ccc(F)cc3)[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000019330509 556342217 /nfs/dbraw/zinc/34/22/17/556342217.db2.gz NCPNDFCLJGLRQZ-MHZLTWQESA-N 0 0 450.554 5.258 10 0 JKAERN CC(C)(O)[C@@H]1OC[C@H]([C@@H]2CC[C@]3(C)C4=CC[C@@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@@H]4CC[C@@]23C)C[C@@H]1O ZINC000254094669 560037426 /nfs/dbraw/zinc/03/74/26/560037426.db2.gz YHJGJKRPDMVIKU-OGTVGLPTSA-N 0 0 474.726 5.489 10 0 JKAERN CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@]3(C)CC4=CC[C@H]5C(C)(C)[C@H](O)CC[C@]5(C)[C@H]4CC[C@H]23)C1(C)C ZINC000070450815 560049195 /nfs/dbraw/zinc/04/91/95/560049195.db2.gz JTMRPEBSVBAWGS-UFEYJMCTSA-N 0 0 484.765 7.711 10 0 biogenic,in-vitro JKAERN COC(=O)C1=CN2CCc3c4ccccc4[nH]c3[C@@]2(C)[C@@H]2CN3CCc4c5ccccc5[nH]c4[C@H]3C[C@H]12 ZINC000004097969 560195076 /nfs/dbraw/zinc/19/50/76/560195076.db2.gz SHKMVIVFLHPOSB-TVRWTGHXSA-N 0 0 492.623 5.029 10 0 in-vitro JKAERN CC1=C(C(=O)Nc2ccccc2)[C@@H](c2ccccc2Cl)C(C(=O)OCCc2ccccn2)=C(C)N1 ZINC000004654909 560199348 /nfs/dbraw/zinc/19/93/48/560199348.db2.gz YGKDFWHVQNDMLG-AREMUKBSSA-N 0 0 487.987 5.394 10 0 in-vitro JKAERN CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4Cc5[nH]c6ccccc6c5C[C@]4(C)[C@H]3CC[C@]12C ZINC000004743453 560199935 /nfs/dbraw/zinc/19/99/35/560199935.db2.gz UJPMSSIEJPGKGY-YHPMGPRQSA-N 0 0 459.762 9.204 10 0 in-vitro JKAERN COc1ccc2cc(C)c3nnc(SCC(=O)Nc4nc(-c5ccc(F)cc5)cs4)n3c2c1 ZINC000000928456 562919543 /nfs/dbraw/zinc/91/95/43/562919543.db2.gz NQAXYXKWUOWLNN-UHFFFAOYSA-N 0 0 479.562 5.193 10 0 in-vitro JKAERN COc1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCCC2)c2cccs2)cc1OC ZINC000001341763 562919925 /nfs/dbraw/zinc/91/99/25/562919925.db2.gz SKMLSFXJLCTGPK-HSZRJFAPSA-N 0 0 468.575 5.195 10 0 JKAERN CNC(=O)OCc1c(COC(=O)NC)n(-c2ccccc2)c(-c2ccccc2)c1-c1ccccc1 ZINC000001873949 562923922 /nfs/dbraw/zinc/92/39/22/562923922.db2.gz JHXWJPWEIDNIMX-UHFFFAOYSA-N 0 0 469.541 5.523 10 0 JKAERN Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=N[C@H]2C ZINC000003776441 562927696 /nfs/dbraw/zinc/92/76/96/562927696.db2.gz RMSWMRJVUJSDGN-SFHVURJKSA-N 0 0 489.088 7.186 10 0 in-man JKAERN CCCCC[C@H](O)/C=C/[C@@H]1C(CCCCCCC(=O)OCCCC)=C(OC(=O)CCC)C[C@H]1O ZINC000003780931 562927832 /nfs/dbraw/zinc/92/78/32/562927832.db2.gz HITYEEHTEOQBAC-OSIGYOHNSA-N 0 0 480.686 6.146 10 0 in-man JKAERN CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(C)C)cc3)C[C@@]21C ZINC000003934005 562930161 /nfs/dbraw/zinc/93/01/61/562930161.db2.gz LOIYXTZQBQVHSF-PABOLRIOSA-N 0 0 457.658 6.185 10 0 in-man JKAERN O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2Cl)s1 ZINC000003962136 562931058 /nfs/dbraw/zinc/93/10/58/562931058.db2.gz BBKPNYHSDCZFPA-UHFFFAOYSA-N 0 0 466.821 6.568 10 0 JKAERN Clc1ccccc1C1=NCc2nnc(C3CCCCC3)n2-c2sc(Br)cc21 ZINC000004212479 562932761 /nfs/dbraw/zinc/93/27/61/562932761.db2.gz ZOSHXIXUCKESEG-UHFFFAOYSA-N 0 0 461.816 6.143 10 0 in-man JKAERN O=C(Nc1ccc(Cl)c(Cl)c1)N1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000006041183 562936619 /nfs/dbraw/zinc/93/66/19/562936619.db2.gz QJXKUMIIQCDARM-XXBNENTESA-N 0 0 470.787 7.202 10 0 JKAERN O=C(c1n[nH]c2c1CCCC2)N1CCOc2ccc([C@H](O)C(c3ccccc3)c3ccccc3)cc2C1 ZINC000012031918 562958878 /nfs/dbraw/zinc/95/88/78/562958878.db2.gz UAEMLHNBHTUQMK-PMERELPUSA-N 0 0 493.607 5.189 10 0 JKAERN COC(=O)[C@]12CCC(C)(C)C[C@H]1[C@H]1C(=O)C[C@@H]3[C@@]4(C)CC[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2 ZINC000013558217 562974247 /nfs/dbraw/zinc/97/42/47/562974247.db2.gz WXCCQUSLZJZBDA-UVLVTGMVSA-N 0 0 486.737 6.581 10 0 JKAERN CC(C)=CCc1cc([C@@H]2CC(=O)c3c(O)c(CC=C(C)C)c(O)c(CC=C(C)C)c3O2)ccc1O ZINC000014821555 563006364 /nfs/dbraw/zinc/00/63/64/563006364.db2.gz DZDSXIHHFCPPHL-SANMLTNESA-N 0 0 476.613 7.036 10 0 JKAERN Oc1ccc(/C=C\c2cc(O)cc3c2[C@@H](c2cc(O)cc(O)c2)[C@H](c2ccc(O)cc2)O3)cc1 ZINC000014829499 563006451 /nfs/dbraw/zinc/00/64/51/563006451.db2.gz FQWLMRXWKZGLFI-HQAJZZHBSA-N 0 0 454.478 5.651 10 0 endogenous,in-man JKAERN COc1cccc([C@H]2SC(c3ccc(Cl)cc3)=NN2C(=O)c2c(F)cc(F)cc2F)c1OC ZINC000014972814 563009961 /nfs/dbraw/zinc/00/99/61/563009961.db2.gz LORGBPUOJISMFM-HSZRJFAPSA-N 0 0 492.906 6.024 10 0 JKAERN COc1ccc2c(c1)c(CC(=O)Oc1ccc(SC)cc1)c(C)n2C(=O)c1ccc(Cl)cc1 ZINC000014979646 563011085 /nfs/dbraw/zinc/01/10/85/563011085.db2.gz LEZAXGVGAFLQRL-UHFFFAOYSA-N 0 0 479.985 6.170 10 0 JKAERN Fc1ccc(CN(Cc2ccccc2)[C@@H](c2cccs2)c2nnnn2C2CCCCC2)cc1 ZINC000020098724 563015629 /nfs/dbraw/zinc/01/56/29/563015629.db2.gz KYDHPCWYILKKLP-VWLOTQADSA-N 0 0 461.610 6.171 10 0 aggregator JKAERN CC(=O)Oc1ccc([C@@H]2[C@@H](CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(F)cc2)cc1 ZINC000028022388 563055333 /nfs/dbraw/zinc/05/53/33/563055333.db2.gz DCEGDCNFJOXKQY-KWXIBIRDSA-N 0 0 493.506 5.679 10 0 JKAERN Cc1c2c(n(-c3ccccc3Cl)c1-c1ccc(Cl)cc1)CCN(C1CCCCC1)C2=O ZINC000028706542 563075578 /nfs/dbraw/zinc/07/55/78/563075578.db2.gz UWYLGMOWVWPMPE-UHFFFAOYSA-N 0 0 453.413 7.091 10 0 JKAERN CCC(=O)C(CCCCCCOc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)=C(O)CC ZINC000032138827 563109579 /nfs/dbraw/zinc/10/95/79/563109579.db2.gz XCUDXEOQKISERQ-UHFFFAOYSA-N 0 0 476.655 7.857 10 0 JKAERN Cc1nnc(N2C(=N)S/C(=C/c3ccc(-c4ccc(OC(F)(F)F)cc4)o3)C2=O)s1 ZINC000033338213 563110527 /nfs/dbraw/zinc/11/05/27/563110527.db2.gz XIPMEIBDTDTRFI-PLGCPLCWSA-N 0 0 452.439 5.061 10 0 JKAERN C/C(=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O)CO ZINC000033818836 563110863 /nfs/dbraw/zinc/11/08/63/563110863.db2.gz AZPOACUDFJKUHJ-GPEQXWBKSA-N 0 0 456.711 6.631 10 0 biogenic JKAERN COc1ccc(C2=N[C@@H](c3ccc(Cl)cc3)[C@H](c3ccc(Cl)cc3)N2)c(OC(C)C)c1 ZINC000034376945 563113379 /nfs/dbraw/zinc/11/33/79/563113379.db2.gz YRGSRFXZNYCJNK-ZEQRLZLVSA-N 0 0 455.385 6.622 10 0 JKAERN Cn1c(=O)[nH]c2c1nccc2Oc1ccc(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1 ZINC000034643530 563114435 /nfs/dbraw/zinc/11/44/35/563114435.db2.gz MNCDHOPLKWNXCF-UHFFFAOYSA-N 0 0 477.830 5.370 10 0 JKAERN O=C1CS[C@H](c2c(Br)cccc2Br)N1c1cccc(C(F)(F)F)n1 ZINC000040402054 563139547 /nfs/dbraw/zinc/13/95/47/563139547.db2.gz BTASPJGFQPWKSU-CQSZACIVSA-N 0 0 482.119 5.404 10 0 JKAERN O=C(CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)Nc1ccc(F)c(Cl)c1 ZINC000059041384 563208704 /nfs/dbraw/zinc/20/87/04/563208704.db2.gz LXRHODHROLIOTG-UHFFFAOYSA-N 0 0 471.966 6.072 10 0 JKAERN O=C(CSc1nc2ccc(NC(=O)c3ccccc3)cc2s1)NCc1ccc(Cl)cc1 ZINC000059041404 563208723 /nfs/dbraw/zinc/20/87/23/563208723.db2.gz OPDAOTGNAYEJCD-UHFFFAOYSA-N 0 0 468.003 5.611 10 0 JKAERN O=C(Nc1ccc(Br)cc1)c1ccc(C2=C(O)[C@H]3CC(Cl)=CC[C@H]3C2=O)cc1 ZINC000058965555 569602337 /nfs/dbraw/zinc/60/23/37/569602337.db2.gz QXVMWUASYUSIHD-CEXWTWQISA-N 0 0 458.739 5.086 10 0 JKAERN Nc1c(-c2ccccc2)c(CN2CCN(c3ccccc3F)CC2)nn1-c1ccc(Cl)c(Cl)c1 ZINC000062456631 569610902 /nfs/dbraw/zinc/61/09/02/569610902.db2.gz VAPKPMOAEIPWNY-UHFFFAOYSA-N 0 0 496.417 5.890 10 0 JKAERN Cc1cc(NC(=O)Nc2ccc3c(c2)OCCO3)cc2sc(NC(=O)c3ccccc3)nc21 ZINC000033008386 569615908 /nfs/dbraw/zinc/61/59/08/569615908.db2.gz VEMBXHQEBYFUGX-UHFFFAOYSA-N 0 0 460.515 5.272 10 0 JKAERN COC(=O)CC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3[C@H](OC(C)=O)C[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000033950483 569639417 /nfs/dbraw/zinc/63/94/17/569639417.db2.gz ZKHVKSAMEUAGEN-HIGOJQFDSA-N 0 0 490.681 5.708 10 0 JKAERN O=C(Nc1ccc(N2CCCN(C(=O)c3ccccc3)CC2)nc1)Nc1ccccc1C(F)(F)F ZINC000034681256 569643192 /nfs/dbraw/zinc/64/31/92/569643192.db2.gz JKWSJPSJKHOHKN-UHFFFAOYSA-N 0 0 483.494 5.097 10 0 JKAERN COc1cccc(N(C(=O)c2cccs2)C2CCN(Cc3ccc(F)c(Cl)c3)CC2)c1 ZINC000034683441 569644280 /nfs/dbraw/zinc/64/42/80/569644280.db2.gz LJATVBSARPTJSO-UHFFFAOYSA-N 0 0 458.986 5.861 10 0 JKAERN CCN(C)C(=O)c1csc(-c2ccc(OCc3ccc(C(F)(F)F)cc3)c(OC)c2)n1 ZINC000034712196 569651074 /nfs/dbraw/zinc/65/10/74/569651074.db2.gz CMDKLZJBNZJXQU-UHFFFAOYSA-N 0 0 450.482 5.508 10 0 JKAERN O=C(NCc1ccncc1)c1csc(-c2ccc(OCc3ccc(Cl)cc3)cc2Cl)n1 ZINC000034713134 569651289 /nfs/dbraw/zinc/65/12/89/569651289.db2.gz DTPVOEDIUQRQSI-UHFFFAOYSA-N 0 0 470.381 6.021 10 0 JKAERN COc1ccc(NC(=O)[C@@H]2CC[C@H](c3ccccc3)N(C(=O)c3ccc(Cl)cc3)C2)c(OC)c1 ZINC000034730826 569653308 /nfs/dbraw/zinc/65/33/08/569653308.db2.gz DYFPUJOMNMEMDQ-HYBUGGRVSA-N 0 0 478.976 5.589 10 0 JKAERN CC[C@H](C(=O)N1CCN(C2=Nc3ccccc3Oc3cc(OC)ccc32)CC1)c1ccccc1 ZINC000034812912 569662081 /nfs/dbraw/zinc/66/20/81/569662081.db2.gz INPVSPKRHNJIEJ-QFIPXVFZSA-N 0 0 455.558 5.217 10 0 JKAERN Cc1cc(C)cc(OCc2nc(C(=O)N[C@H]3CCCC[C@@H]3NC(=O)/C=C/c3ccccc3)cs2)c1 ZINC000034905568 569670488 /nfs/dbraw/zinc/67/04/88/569670488.db2.gz QVSBOCZRYJXMIK-UZEKWKPYSA-N 0 0 489.641 5.210 10 0 JKAERN CCCC(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@H]32)C1 ZINC000035052079 569673999 /nfs/dbraw/zinc/67/39/99/569673999.db2.gz CKDZWMVGDHGMFR-QNYOUJHGSA-N 0 0 456.755 8.740 10 0 JKAERN O=S(=O)([O-])Oc1ccc2c(c1)CC[C@H](c1ccccc1)[C@@H]2c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000065743133 569676564 /nfs/dbraw/zinc/67/65/64/569676564.db2.gz NXQINUGCNDMKEW-IAPPQJPRSA-N 0 0 493.625 5.205 10 0 in-vitro JKAERN Cc1cccc([C@@](C)(O)c2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)c1C ZINC000065743034 569676624 /nfs/dbraw/zinc/67/66/24/569676624.db2.gz IRVSISQLIAZXEF-WJOKGBTCSA-N 0 0 458.605 6.596 10 0 in-vitro JKAERN O=C(CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)Nc1ccc(-c2ccsc2)cc1 ZINC000069593493 569693364 /nfs/dbraw/zinc/69/33/64/569693364.db2.gz DGGLPZBUQVFDRI-UHFFFAOYSA-N 0 0 460.430 5.478 10 0 JKAERN Cc1onc(-c2c(Cl)cccc2Cl)c1CC(=O)NCc1ccc(OCC(F)(F)F)nc1 ZINC000072170990 569699880 /nfs/dbraw/zinc/69/98/80/569699880.db2.gz SOEIDCOJJGHLKZ-UHFFFAOYSA-N 0 0 474.266 5.152 10 0 JKAERN C[C@]1(O[C@@H]2CCCCO2)CC[C@H]2[C@@H]3CC[C@H]4Cc5c(cnn5[C@@H]5CCCCO5)C[C@]4(C)[C@H]3CC[C@@]21C ZINC000077303423 569705880 /nfs/dbraw/zinc/70/58/80/569705880.db2.gz RNRLLOSHSJNDOB-VDOFNWDFSA-N 0 0 496.736 6.842 10 0 in-vitro JKAERN COc1cccc(-c2nnc(NC(=O)CCN(C(=O)C3CCCC3)[C@H](C)c3ccccc3)s2)c1 ZINC000035700736 569707178 /nfs/dbraw/zinc/70/71/78/569707178.db2.gz SDLRTFQLVKKYBU-GOSISDBHSA-N 0 0 478.618 5.322 10 0 JKAERN CC1CCN(c2ccc(NC(=O)Nc3cccc4ccccc43)cc2C(=O)NC[C@@H]2CCCO2)CC1 ZINC000035723242 569708229 /nfs/dbraw/zinc/70/82/29/569708229.db2.gz VBSSBPUJKBIBJL-QHCPKHFHSA-N 0 0 486.616 5.629 10 0 JKAERN CC[C@@H](C)[C@H](NC(=O)Nc1cccc(OC)c1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1 ZINC000035725184 569708627 /nfs/dbraw/zinc/70/86/27/569708627.db2.gz GOSAOEULOCUYIR-ACJLOTCBSA-N 0 0 473.986 5.042 10 0 JKAERN CC[C@@H](C)[C@@H](NC(=O)Nc1cccc(OC)c1)C(=O)Nc1nnc(-c2cccc(Cl)c2)s1 ZINC000035725189 569708646 /nfs/dbraw/zinc/70/86/46/569708646.db2.gz GOSAOEULOCUYIR-FZKQIMNGSA-N 0 0 473.986 5.042 10 0 JKAERN CC[C@H](C)NC(=O)c1cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)ccc1N1CCc2ccccc2C1 ZINC000035728688 569708913 /nfs/dbraw/zinc/70/89/13/569708913.db2.gz AMPILDZNVKITHG-XIJQHFHMSA-N 0 0 498.583 5.338 10 0 JKAERN CCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(Cl)c(Cl)c1)C(=O)C(C)C ZINC000035758885 569709638 /nfs/dbraw/zinc/70/96/38/569709638.db2.gz CYYAOYMXNRIKHK-UHFFFAOYSA-N 0 0 488.459 5.941 10 0 JKAERN CCCCCC(=O)N(CCCOC)CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C)cc1 ZINC000035761413 569709758 /nfs/dbraw/zinc/70/97/58/569709758.db2.gz QXWCUNLMLPIJGX-UHFFFAOYSA-N 0 0 491.676 5.493 10 0 JKAERN CCCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000035768193 569710049 /nfs/dbraw/zinc/71/00/49/569710049.db2.gz CRMKCHOLUKVBFK-SANMLTNESA-N 0 0 496.698 5.248 10 0 JKAERN CC[C@@H](C)N(CC(=O)N(Cc1sccc1C)Cc1ccccc1)C(=O)/C=C/c1ccccc1 ZINC000035774804 569710936 /nfs/dbraw/zinc/71/09/36/569710936.db2.gz QSJXDYLJYOIXSI-POICXBNUSA-N 0 0 460.643 5.926 10 0 JKAERN CCCCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C(=O)Nc1cccc(C)c1 ZINC000035805112 569711420 /nfs/dbraw/zinc/71/14/20/569711420.db2.gz YTBIXJIVAKQLLG-UHFFFAOYSA-N 0 0 463.647 6.228 10 0 JKAERN CCCCN(CC(=O)N(Cc1ccc(C)s1)Cc1ccccc1)C(=O)Nc1ccc(C)cc1C ZINC000035805161 569711428 /nfs/dbraw/zinc/71/14/28/569711428.db2.gz CVLVODVDEWFXBW-UHFFFAOYSA-N 0 0 477.674 6.536 10 0 JKAERN CCCN(CC(=O)N1CCn2cccc2[C@@H]1c1cccc(F)c1)C(=O)Nc1ccc(C)cc1C ZINC000035829902 569713217 /nfs/dbraw/zinc/71/32/17/569713217.db2.gz HBAHMWFRPGQHCY-SANMLTNESA-N 0 0 462.569 5.120 10 0 JKAERN CO[C@@H]1O[C@](C)([C@H]2CC[C@@]3(C)[C@H]2CC[C@H]2[C@H]3CC[C@@H]3C(C)(C)C(=O)CC[C@]23C)CCC1(C)C ZINC000087493075 569717963 /nfs/dbraw/zinc/71/79/63/569717963.db2.gz PLWGCEBSSTUWAO-GNFKDENBSA-N 0 0 458.727 7.418 10 0 JKAERN O=C(NCc1ccco1)c1cccc(CSc2nnc(-c3ccncc3)n2-c2ccccc2F)c1 ZINC000095544469 569726812 /nfs/dbraw/zinc/72/68/12/569726812.db2.gz CAQVCOWAGGEYHL-UHFFFAOYSA-N 0 0 485.544 5.284 10 0 JKAERN COc1ccccc1N1C(=O)CS[C@H]1c1ccccc1NC(=O)c1ccc2ccccc2c1 ZINC000035925145 569728640 /nfs/dbraw/zinc/72/86/40/569728640.db2.gz HILZNQWLKFLKBZ-MHZLTWQESA-N 0 0 454.551 5.879 10 0 JKAERN O=C(Cc1ccc(F)cc1)Nc1cccc([C@@H]2SCC(=O)N2c2ccc(C(F)(F)F)cc2)c1 ZINC000035927100 569730229 /nfs/dbraw/zinc/73/02/29/569730229.db2.gz XGGAFYLYVVMRJT-QHCPKHFHSA-N 0 0 474.479 5.804 10 0 JKAERN COc1ccc(CC(=O)Nc2cccc([C@@H]3SCC(=O)N3c3cc(C)ccc3F)c2)cc1 ZINC000035928048 569730794 /nfs/dbraw/zinc/73/07/94/569730794.db2.gz VSDGRYNSVHGTDQ-VWLOTQADSA-N 0 0 450.535 5.103 10 0 JKAERN CO[C@H]1O[C@](C)([C@H]2CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]23C)CCC1(C)C ZINC000096023848 569732023 /nfs/dbraw/zinc/73/20/23/569732023.db2.gz AVUFEQKMVHVFSN-QQYBYBOWSA-N 0 0 472.754 7.808 10 0 biogenic JKAERN COc1cccc(C(=O)N(Cc2cc(-c3ccc(OC)cc3OC)on2)Cc2ccccc2)c1 ZINC000036001817 569746077 /nfs/dbraw/zinc/74/60/77/569746077.db2.gz WNJBBGZDVQZBSN-UHFFFAOYSA-N 0 0 458.514 5.210 10 0 JKAERN Cc1ccc2nc(NC(=O)CS[C@@H]3Nc4ccsc4C(=O)N3c3ccccc3)sc2c1 ZINC000097975120 569748188 /nfs/dbraw/zinc/74/81/88/569748188.db2.gz KGXNVUFZPPOAQG-JOCHJYFZSA-N 0 0 466.613 5.394 10 0 JKAERN Cc1ccc2nc(NC(=O)CS[C@H]3Nc4ccsc4C(=O)N3c3ccccc3)sc2c1 ZINC000097975121 569748361 /nfs/dbraw/zinc/74/83/61/569748361.db2.gz KGXNVUFZPPOAQG-QFIPXVFZSA-N 0 0 466.613 5.394 10 0 JKAERN COCCN(Cc1c(-c2ccccc2)noc1N1CCCC[C@H]1C)C(=O)c1ccccc1OC ZINC000036312797 569760470 /nfs/dbraw/zinc/76/04/70/569760470.db2.gz LCOVGPMINXEFMI-HXUWFJFHSA-N 0 0 463.578 5.018 10 0 JKAERN CCc1nn(-c2ccc(OC)cc2)c(Oc2ccc(OC)cc2)c1CCC(=O)N(CC)CC ZINC000037278448 569782377 /nfs/dbraw/zinc/78/23/77/569782377.db2.gz QRTUPRUBVJRQLT-UHFFFAOYSA-N 0 0 451.567 5.045 10 0 JKAERN Nc1c2c(nn1-c1ccc(Cl)cc1)nc(NCCc1ccccn1)nc2-c1cccc(Cl)c1 ZINC000037359033 569783738 /nfs/dbraw/zinc/78/37/38/569783738.db2.gz NCVYWLZXZQOKOR-UHFFFAOYSA-N 0 0 476.371 5.421 10 0 JKAERN CCC(=O)N1CCc2ccc(O[C@H](CC)C(=O)N(C)Cc3ccco3)cc2[C@H]1c1ccc(C)cc1 ZINC000037603098 569797729 /nfs/dbraw/zinc/79/77/29/569797729.db2.gz AOLSNIDRCUHSHI-IXCJQBJRSA-N 0 0 474.601 5.288 10 0 JKAERN CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)N(C)C(C)C)o3)cc2[C@H]1c1ccc(C)cc1 ZINC000037605706 569798709 /nfs/dbraw/zinc/79/87/09/569798709.db2.gz AUFUNUBFDCDUNJ-MUUNZHRXSA-N 0 0 474.601 5.532 10 0 JKAERN CCC(=O)N1CCc2ccc(OCc3ccc(C(=O)N(C)C(C)C)o3)cc2[C@@H]1c1ccc(C)cc1 ZINC000037605703 569798775 /nfs/dbraw/zinc/79/87/75/569798775.db2.gz AUFUNUBFDCDUNJ-NDEPHWFRSA-N 0 0 474.601 5.532 10 0 JKAERN C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O ZINC000038431997 569801381 /nfs/dbraw/zinc/80/13/81/569801381.db2.gz DORJGGFFCMZTHW-KXVAGGRESA-N 0 0 486.693 5.019 10 0 biogenic,in-vitro JKAERN CN(C)c1ccc(NC(=O)CC(C)(C)C)cc1CN(Cc1ccco1)C(=O)c1cccc(F)c1 ZINC000040389140 569824956 /nfs/dbraw/zinc/82/49/56/569824956.db2.gz KMCWIWBHTGPRKT-UHFFFAOYSA-N 0 0 465.569 5.702 10 0 JKAERN CCOc1ccc(CCN/C(C)=C/c2nsc(Nc3ccc(Cl)cc3Cl)n2)cc1OCC ZINC000103573532 569836287 /nfs/dbraw/zinc/83/62/87/569836287.db2.gz GTZSGHLQKXTUCT-NTCAYCPXSA-N 0 0 493.460 6.579 10 0 JKAERN CCOC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2ccc(Cc3ccccc3)cc12 ZINC000048523012 569846033 /nfs/dbraw/zinc/84/60/33/569846033.db2.gz ITQCPUKAGBVWJY-UHFFFAOYSA-N 0 0 462.343 5.700 10 0 JKAERN CCOC(=O)c1c2cc(Cc3ccccc3)ccn2c(C(=O)c2ccccc2)c1-c1ccccc1 ZINC000048523019 569846059 /nfs/dbraw/zinc/84/60/59/569846059.db2.gz CRTKYLZAKSPZAY-UHFFFAOYSA-N 0 0 459.545 6.605 10 0 JKAERN CCOC(=O)c1c2cc(-c3ccccc3)ncn2c(C(=O)c2ccc(Cl)cc2)c1C(=O)OCC ZINC000048523531 569846088 /nfs/dbraw/zinc/84/60/88/569846088.db2.gz UUFWHTAFHDDNLP-UHFFFAOYSA-N 0 0 476.916 5.239 10 0 JKAERN Fc1ccc([C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000048524585 569846144 /nfs/dbraw/zinc/84/61/44/569846144.db2.gz QUOJDPHJOKMGIJ-AOYPEHQESA-N 0 0 463.339 7.528 10 0 JKAERN Brc1cc(Br)c2c(c1)[C@H]1CC(c3ccccc3)=NN1C1(CCCC1)O2 ZINC000048533789 569846235 /nfs/dbraw/zinc/84/62/35/569846235.db2.gz BDKLBDWCQXDGIS-GOSISDBHSA-N 0 0 462.185 6.025 10 0 JKAERN Cc1ccc(C(=O)[C@H]2Oc3c(Cl)cc(Cl)cc3[C@@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000048524587 569846180 /nfs/dbraw/zinc/84/61/80/569846180.db2.gz CWBVXGWETIZIEL-LBNVMWSVSA-N 0 0 487.386 7.208 10 0 JKAERN CCC[C@@H]1Oc2c(Br)cc(Br)cc2[C@@H]2CC(c3ccc(OC)cc3)=NN21 ZINC000048533802 569846244 /nfs/dbraw/zinc/84/62/44/569846244.db2.gz UIMPROOFKGZHMQ-OALUTQOASA-N 0 0 480.200 5.890 10 0 JKAERN COc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nnc2-c2ccc(C)cc2)cc1 ZINC000048533808 569846252 /nfs/dbraw/zinc/84/62/52/569846252.db2.gz RDZMASCXKSPARH-UHFFFAOYSA-N 0 0 494.414 5.989 10 0 JKAERN Cc1cccc(Br)c1NC(=O)CCc1ccc(-c2ccccc2C(F)(F)F)o1 ZINC000048534212 569846271 /nfs/dbraw/zinc/84/62/71/569846271.db2.gz FKJCLIYHPWYZOD-UHFFFAOYSA-N 0 0 452.270 6.608 10 0 JKAERN CC(C)c1ccc(NC(=O)/C=C/c2ccc(OCc3ccc(Br)cc3)cc2)cc1 ZINC000048544767 569846301 /nfs/dbraw/zinc/84/63/01/569846301.db2.gz IZKUDZSDCMROFN-FRKPEAEDSA-N 0 0 450.376 6.803 10 0 JKAERN COc1cccc(/C=C/C(=O)Nc2ccccc2Cl)c1OCc1ccc(Br)cc1 ZINC000048545157 569846303 /nfs/dbraw/zinc/84/63/03/569846303.db2.gz REAIEQAQMKDUQB-SDNWHVSQSA-N 0 0 472.766 6.342 10 0 JKAERN COc1ccc(C)cc1NC(=O)/C=C/c1cccc(OC)c1OCc1ccc(Br)cc1 ZINC000048545185 569846317 /nfs/dbraw/zinc/84/63/17/569846317.db2.gz XPCBCBCSXFJCHP-GXDHUFHOSA-N 0 0 482.374 6.006 10 0 JKAERN Cc1c(Br)cccc1NC(=O)/C=C/c1ccc(-c2cc(Cl)ccc2Cl)o1 ZINC000048544472 569846337 /nfs/dbraw/zinc/84/63/37/569846337.db2.gz XSERLMRLFGNEPH-JXMROGBWSA-N 0 0 451.147 6.976 10 0 JKAERN CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000048534446 569846340 /nfs/dbraw/zinc/84/63/40/569846340.db2.gz VNAJORGHVZYSFF-UHFFFAOYSA-N 0 0 494.975 6.481 10 0 JKAERN COc1cccc(/C=C/C(=O)Nc2cc(Cl)ccc2C)c1OCc1ccc(Br)cc1 ZINC000048545177 569846347 /nfs/dbraw/zinc/84/63/47/569846347.db2.gz ZMCAPQRFLSBRRT-UKTHLTGXSA-N 0 0 486.793 6.650 10 0 JKAERN COc1cccc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)c1OCc1ccc(Cl)cc1 ZINC000048545465 569846365 /nfs/dbraw/zinc/84/63/65/569846365.db2.gz OLGODCKXCISKQN-XMMPIXPASA-N 0 0 462.977 6.055 10 0 JKAERN COc1cc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CC(C)(C)C3)ccc1OCc1ccc(Cl)cc1 ZINC000048545616 569846378 /nfs/dbraw/zinc/84/63/78/569846378.db2.gz LESLFMJHUDKDGK-VWLOTQADSA-N 0 0 462.977 6.055 10 0 JKAERN O=C(/C=C/c1ccc(OCc2ccc(Cl)cc2)cc1)Nc1cc(C(F)(F)F)ccc1Cl ZINC000048545313 569846423 /nfs/dbraw/zinc/84/64/23/569846423.db2.gz GLYVEIHNWNTXGM-LFYBBSHMSA-N 0 0 466.286 7.243 10 0 JKAERN CCCCCCc1cc(-c2cc(CCCCCC)c(Br)s2)sc1Br ZINC000113591290 569861954 /nfs/dbraw/zinc/86/19/54/569861954.db2.gz MWUMRWQISLASDX-UHFFFAOYSA-N 0 0 492.386 9.247 10 0 JKAERN CC(=O)O[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OC(C)=O)/C(=C/c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C ZINC000118912719 569862862 /nfs/dbraw/zinc/86/28/62/569862862.db2.gz VUCBIDHGTAAXMW-AOPIPZBRSA-N 0 0 464.646 6.586 10 0 JKAERN CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H]([C@@H](C)CCCC(C)C)CC[C@H]4[C@@H]3CC[C@@]2(Cl)C1 ZINC000118912624 569862896 /nfs/dbraw/zinc/86/28/96/569862896.db2.gz HNIYSGXUFDDONC-ZEHOLNDISA-N 0 0 465.162 8.401 10 0 JKAERN COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](OC(C)=O)C[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118914460 569862906 /nfs/dbraw/zinc/86/29/06/569862906.db2.gz ZKHVKSAMEUAGEN-NLPIMWOESA-N 0 0 490.681 5.708 10 0 JKAERN CC(C)CCC[C@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@H](SC(=O)C5CCCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000118921019 569863535 /nfs/dbraw/zinc/86/35/35/569863535.db2.gz HFBUOSIVBAWCKT-KSXWHFOUSA-N 0 0 498.861 9.846 10 0 JKAERN C/C=C/C(=O)O[C@@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 ZINC000118921069 569863592 /nfs/dbraw/zinc/86/35/92/569863592.db2.gz WAPKZPLWLMQRHV-IVLKAAJUSA-N 0 0 454.739 8.516 10 0 JKAERN C1=C[C@@H]2[C@@H](C1=C(c1ccccc1)c1ccccc1)[C@H]1CC[C@@H]2C1=C(c1ccccc1)c1ccccc1 ZINC000215757930 569877669 /nfs/dbraw/zinc/87/76/69/569877669.db2.gz CZXSDGLQGVDPKP-ZXKXCPJJSA-N 0 0 462.636 8.833 10 0 JKAERN COc1cc2cc(Oc3ccc(NC(=O)Nc4ccc(F)c(F)c4)c(F)c3)cnc2cc1OC ZINC000215760423 569877674 /nfs/dbraw/zinc/87/76/74/569877674.db2.gz JQARGNHTKXGCAK-UHFFFAOYSA-N 0 0 469.419 6.106 10 0 JKAERN Cc1ccc(C(=O)[C@H]2Oc3c(Cl)cc(Cl)cc3[C@H]3CC(c4ccc5ccccc5c4)=NN32)cc1 ZINC000248136369 570075125 /nfs/dbraw/zinc/07/51/25/570075125.db2.gz CWBVXGWETIZIEL-LEAFIULHSA-N 0 0 487.386 7.208 10 0 JKAERN Cc1oc(-c2ccc(Cl)cc2)nc1C[N@@H+]1CCC[C@H](C(=O)N[C@H]2CCCc3ccccc32)C1 ZINC000252004534 570079635 /nfs/dbraw/zinc/07/96/35/570079635.db2.gz OCJGIZBLPLASSZ-URXFXBBRSA-N 0 0 464.009 5.709 10 0 JKAERN Cc1oc(-c2ccc(Cl)cc2)nc1C[N@@H+]1CCC[C@@H](C(=O)N[C@H]2CCCc3ccccc32)C1 ZINC000252004531 570079649 /nfs/dbraw/zinc/07/96/49/570079649.db2.gz OCJGIZBLPLASSZ-QPPBQGQZSA-N 0 0 464.009 5.709 10 0 JKAERN CC(=O)N1C[C@H](C)CC[C@@]12O[C@@H]1C[C@@H]3[C@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@@H]4CC[C@]3(C)[C@@H]1[C@H]2C ZINC000253527852 570102713 /nfs/dbraw/zinc/10/27/13/570102713.db2.gz JXAZKNVJWYDQJY-STLZTSIRSA-N 0 0 455.683 5.546 10 0 JKAERN CC(=O)O[C@@H]1C=C2C[C@@H](SC(C)=O)[C@@H]3[C@H]4CC[C@@]5(CCC(=O)O5)[C@]4(C)CC[C@H]3[C@@]2(C)CC1 ZINC000253537603 570103663 /nfs/dbraw/zinc/10/36/63/570103663.db2.gz VOVJBCRTCDHDSH-MXCWSMKLSA-N 0 0 460.636 5.215 10 0 JKAERN CC(=O)O[C@@H]1CC[C@]2(C)C3=C(CC[C@@H]2C1(C)C)[C@]1(C)CC[C@H]([C@H](CCCC(C)C)C(C)=O)[C@]1(C)CC3 ZINC000253609392 570104643 /nfs/dbraw/zinc/10/46/43/570104643.db2.gz PJCKDDFJNJNDBQ-MFFKDEBTSA-N 0 0 498.792 8.699 10 0 JKAERN CC(C)C[C@@H]1CC(=O)N([C@]2(C(=O)NCCc3ccccc3)CC[C@@H]3Cc4ccccc4C[C@H]3C2)C1 ZINC000254744556 570106104 /nfs/dbraw/zinc/10/61/04/570106104.db2.gz FBKIOMFTBNWZDO-UOCFAWRCSA-N 0 0 472.673 5.194 10 0 JKAERN CC(C)C[C@@H]1CC(=O)N([C@]2(C(=O)NCCc3ccccc3)CC[C@H]3Cc4ccccc4C[C@@H]3C2)C1 ZINC000254744554 570106145 /nfs/dbraw/zinc/10/61/45/570106145.db2.gz FBKIOMFTBNWZDO-NOUDXYNJSA-N 0 0 472.673 5.194 10 0 JKAERN COC(=O)CC[C@H](C)[C@H]1CC[C@@H]2[C@@H]3C(=O)C[C@@H]4C[C@H](O[C@@H]5CCCCO5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000390822568 570185420 /nfs/dbraw/zinc/18/54/20/570185420.db2.gz CVPGTSZIDQGGGX-GAGMMWMKSA-N 0 0 488.709 6.325 10 0 JKAERN C[C@H](CCC=C(CO)CO)[C@@H]1CC[C@]2(C)C3=CC[C@@H]4C(C)(C)C(=O)CC[C@@]4(C)C3=CC[C@@]12C ZINC000253589623 571855038 /nfs/dbraw/zinc/85/50/38/571855038.db2.gz JVGJXXNUVVQEIG-GVQKZCONSA-N 0 0 454.695 6.408 10 0 endogenous,in-man JKAERN