smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1c(Br)cc(S(=O)(=O)c2cc(Br)c(N)c(Br)c2)cc1Br ZINC000000639302 551506792 /nfs/dbraw/zinc/50/67/92/551506792.db2.gz RGLOQCYDDQYIJE-UHFFFAOYSA-N 0 0 563.891 4.734 10 0 KJAERN Cc1nc(C)c(Cc2ccc(Cl)cc2)c(N2CCCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1 ZINC000000694978 551528073 /nfs/dbraw/zinc/52/80/73/551528073.db2.gz YFCQELHJPFYSBE-UHFFFAOYSA-N 0 0 505.471 4.892 10 0 KJAERN CCc1nc(C)nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)c1Cc1ccc(Cl)cc1 ZINC000000698082 551528678 /nfs/dbraw/zinc/52/86/78/551528678.db2.gz MWJZNLZVXYAYIA-UHFFFAOYSA-N 0 0 505.471 4.756 10 0 KJAERN COc1ccccc1N1CCN(c2ccc(NC(=O)c3cccc(F)c3)cc2C(=O)N2CCCC2)CC1 ZINC000000742165 561675503 /nfs/dbraw/zinc/67/55/03/561675503.db2.gz ZXLYXOKXUBQVLA-UHFFFAOYSA-N 0 0 502.590 4.649 10 0 KJAERN O=C(Cn1nnc2ccccc21)N(Cc1ccc(F)cc1)[C@H](C(=O)Nc1ccc2c(c1)OCO2)c1cccs1 ZINC000001412463 551664915 /nfs/dbraw/zinc/66/49/15/551664915.db2.gz SQZDHOYKUPZFML-MHZLTWQESA-N 0 0 543.580 4.769 10 0 KJAERN O=C(Cn1nnc2ccccc21)N(Cc1ccc(F)cc1)[C@@H](C(=O)Nc1ccc2c(c1)OCO2)c1cccs1 ZINC000001412464 551664947 /nfs/dbraw/zinc/66/49/47/551664947.db2.gz SQZDHOYKUPZFML-HHHXNRCGSA-N 0 0 543.580 4.769 10 0 KJAERN CC[C@@](C)(C(=O)Nc1ccc(OC)cc1OC)N(Cc1ccccc1C)C(=O)Cn1nnc2ccccc21 ZINC000001419098 551667922 /nfs/dbraw/zinc/66/79/22/551667922.db2.gz REMVGBMJTSCHMJ-LJAQVGFWSA-N 0 0 515.614 4.593 10 0 KJAERN CC[C@](C)(C(=O)Nc1ccc(OC)cc1OC)N(Cc1ccccc1C)C(=O)Cn1nnc2ccccc21 ZINC000001419099 551667912 /nfs/dbraw/zinc/66/79/12/551667912.db2.gz REMVGBMJTSCHMJ-GDLZYMKVSA-N 0 0 515.614 4.593 10 0 KJAERN COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)C[C@@H](C)[C@@](C)(O)[C@H]2OC(=O)c1ccccc1 ZINC000001574837 291872171 /nfs/dbraw/zinc/87/21/71/291872171.db2.gz UFCGDBKFOKKVAC-FWGQTCSRSA-N 0 0 536.577 4.958 10 0 biogenic,in-vitro KJAERN COC(=O)C1=CC2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@H]3C1[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]12 ZINC000002151281 551778381 /nfs/dbraw/zinc/77/83/81/551778381.db2.gz CUSFSKLSFYWAJD-HALSIKILSA-N 0 0 594.234 4.571 10 0 KJAERN CCCCNC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCCc3ccc(OC)c(OC)c3)cc12 ZINC000002956559 561681268 /nfs/dbraw/zinc/68/12/68/561681268.db2.gz JGULBJWZLOWMMI-UHFFFAOYSA-N 0 0 540.667 4.504 10 0 KJAERN CC(C)NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(C(=O)NCCc3ccc(Cl)cc3)cc12 ZINC000002957537 561681333 /nfs/dbraw/zinc/68/13/33/561681333.db2.gz GGLMVIHIBPJDDO-UHFFFAOYSA-N 0 0 501.033 4.748 10 0 KJAERN COC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)c2ccc(C(=O)Nc3ccccc3C(=O)OC)cc2)cc1 ZINC000003139629 552294454 /nfs/dbraw/zinc/29/44/54/552294454.db2.gz MBZZLQLQLQQDGJ-UHFFFAOYSA-N 0 0 572.595 4.597 10 0 KJAERN O=C(N[C@H](NC(=S)Nc1ccccc1)C(Br)(Br)Br)c1ccccc1 ZINC000003142311 552294858 /nfs/dbraw/zinc/29/48/58/552294858.db2.gz WNVKMIDXQIEQKQ-CQSZACIVSA-N 0 0 536.087 4.568 10 0 KJAERN O=C(N[C@@H](NC(=S)Nc1ccccc1)C(Br)(Br)Br)c1ccccc1 ZINC000003142312 552294834 /nfs/dbraw/zinc/29/48/34/552294834.db2.gz WNVKMIDXQIEQKQ-AWEZNQCLSA-N 0 0 536.087 4.568 10 0 KJAERN CCOC(=O)Cc1csc(NC(=O)c2cc3nc(-c4ccc(Cl)cc4)cc(C(F)(F)F)n3n2)n1 ZINC000003629717 552396823 /nfs/dbraw/zinc/39/68/23/552396823.db2.gz UFADZZJACGCACS-UHFFFAOYSA-N 0 0 509.897 4.883 10 0 KJAERN CCOc1ccc(/C=c2/sc3n(c2=O)[C@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1OC ZINC000003768556 552415194 /nfs/dbraw/zinc/41/51/94/552415194.db2.gz IEAXXJHSFPIQSW-MKWGYRPRSA-N 0 0 500.645 4.788 10 0 KJAERN CCOc1ccc(/C=c2/sc3n(c2=O)[C@@H](c2cccs2)C2=C(N=3)c3ccccc3CC2)cc1OC ZINC000003768558 552415188 /nfs/dbraw/zinc/41/51/88/552415188.db2.gz IEAXXJHSFPIQSW-OCEWKHMESA-N 0 0 500.645 4.788 10 0 KJAERN COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1 ZINC000003796141 561682497 /nfs/dbraw/zinc/68/24/97/561682497.db2.gz DUCNHKDCVVSJLG-UHFFFAOYSA-N 0 0 511.622 4.719 10 0 in-man KJAERN O=C1c2c(cc(O)cc2O)O[C@]12c1c(cc(O)c3c1O[C@H](c1ccc(O)cc1)CC3)O[C@H]2c1ccc(O)cc1 ZINC000003922945 561686020 /nfs/dbraw/zinc/68/60/20/561686020.db2.gz ISQNBCHHDNWNEQ-TVNVSJRUSA-N 0 0 526.497 4.885 10 0 KJAERN COC(=O)c1c(-c2ccccc2)c2cc(Br)ccc2c(=O)n1Cc1ccc(S(C)(=O)=O)cc1 ZINC000003925054 561686401 /nfs/dbraw/zinc/68/64/01/561686401.db2.gz WNTHBRVKPVTIQB-UHFFFAOYSA-N 0 0 526.408 4.669 10 0 KJAERN CC(C)[C@H](NC(=O)OCc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)OCc1cccnc1 ZINC000003930732 561687341 /nfs/dbraw/zinc/68/73/41/561687341.db2.gz SSIBMWPFXYSVEK-CUPIEXAXSA-N 0 0 653.780 4.744 10 0 investigational KJAERN COc1ccc(Sc2nc(N)nc3c2ncn3CCOCP(=O)(OCC(F)(F)F)OCC(F)(F)F)cc1 ZINC000003964493 561691472 /nfs/dbraw/zinc/69/14/72/561691472.db2.gz VDBGPMJFHCJMOL-UHFFFAOYSA-N 0 0 575.428 4.893 10 0 in-man KJAERN CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CC[NH+](Cc1ccc(Oc3ccc(C(=O)[O-])cc3)cc1)CC2 ZINC000003990418 561693375 /nfs/dbraw/zinc/69/33/75/561693375.db2.gz GWNOTCOIYUNTQP-FQLXRVMXSA-N 0 0 577.722 4.580 10 0 investigational KJAERN CC(=O)O[C@H]1[C@@H](OC(C)=O)C[C@@H](C)[C@@]23C[C@@H]([C@@H](OC(=O)c4cccnc4)[C@H](OC(=O)c4ccccc4)[C@]12COC(=O)c1cccnc1)C(C)(C)O3 ZINC000004098428 291858387 /nfs/dbraw/zinc/85/83/87/291858387.db2.gz JNJVNIAUYUVQJX-VIUWVPTDSA-N 0 0 700.741 4.542 10 0 biogenic,in-vitro KJAERN COC(=O)[C@@H]1[C@@H](OC)[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)C[C@@H]2CN3CCc4c5cc(Cl)ccc5[nH]c4[C@H]3C[C@@H]21 ZINC000004212444 561694141 /nfs/dbraw/zinc/69/41/41/561694141.db2.gz FQUMWACBNIURCJ-RWZVGCGMSA-N 0 0 613.107 4.816 10 0 in-man KJAERN COc1ccc(C(=O)Nc2nc3c(s2)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]3CC(=O)NCc2ccccc2)cc1 ZINC000004222141 552450691 /nfs/dbraw/zinc/45/06/91/552450691.db2.gz URUINHRTDNFXDC-IAKJNDNSSA-N 0 0 563.720 4.526 10 0 biogenic KJAERN C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](CC(=O)NC3CCCCC3)c3nc(NC(=O)c4c(F)cccc4F)sc3C[C@H]12 ZINC000004222401 291876443 /nfs/dbraw/zinc/87/64/43/291876443.db2.gz JVZVCPZWMPJTHO-ZQWKOILCSA-N 0 0 561.695 4.928 10 0 biogenic KJAERN COc1ccccc1CNC(=O)C[C@@H]1[C@H](O)CC[C@H]2[C@](C)(CO)[C@H](OC(=O)Nc3cc(OC)c(OC)c(OC)c3)CC[C@]21C ZINC000004236793 291874986 /nfs/dbraw/zinc/87/49/86/291874986.db2.gz UVNIKQVWDKUTPM-GORYQJNDSA-N 0 0 614.736 4.530 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(C)cc3Br)c21 ZINC000004732192 552473355 /nfs/dbraw/zinc/47/33/55/552473355.db2.gz KBIZUFVDFFVYCW-UHFFFAOYSA-N 0 0 502.228 4.620 10 0 KJAERN Cc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c(Br)c1 ZINC000004732271 552473380 /nfs/dbraw/zinc/47/33/80/552473380.db2.gz MEZBIPRLTNSPEV-UHFFFAOYSA-N 0 0 514.239 4.620 10 0 KJAERN CCN(CC)c1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c(C)c1 ZINC000004732310 552473416 /nfs/dbraw/zinc/47/34/16/552473416.db2.gz RDKHFMSYIAJYJK-UHFFFAOYSA-N 0 0 506.466 4.704 10 0 KJAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccc(C)cc2Br)C[C@H]1C ZINC000004732426 552473401 /nfs/dbraw/zinc/47/34/01/552473401.db2.gz PILIVRVVOLVKPO-LLVKDONJSA-N 0 0 502.228 4.618 10 0 KJAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccc(C)cc2Br)C[C@@H]1C ZINC000004732430 552473394 /nfs/dbraw/zinc/47/33/94/552473394.db2.gz PILIVRVVOLVKPO-NSHDSACASA-N 0 0 502.228 4.618 10 0 KJAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)NC(c3ccccc3)c3ccccc3)c21 ZINC000004758978 552476515 /nfs/dbraw/zinc/47/65/15/552476515.db2.gz TVMGVRCEXHWQES-UHFFFAOYSA-N 0 0 511.441 4.816 10 0 KJAERN CCN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000004759119 552476504 /nfs/dbraw/zinc/47/65/04/552476504.db2.gz VALLCKRCVOCILP-UHFFFAOYSA-N 0 0 517.367 4.982 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(N(CC)CC)cc3C)c21 ZINC000004765382 552479740 /nfs/dbraw/zinc/47/97/40/552479740.db2.gz NSOAFFNFYYCEDG-UHFFFAOYSA-N 0 0 550.519 4.705 10 0 KJAERN COc1ccc(C(OCC[N@@H+]2CCC[C@@H](C(=O)[O-])C2)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000008036042 561704925 /nfs/dbraw/zinc/70/49/25/561704925.db2.gz VDLDUZLDZBVOAS-JOCHJYFZSA-N 0 0 505.611 4.818 10 0 KJAERN CC(C)[C@H]1OC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)N(C)C1=O ZINC000008419334 553013032 /nfs/dbraw/zinc/01/30/32/553013032.db2.gz GYSCAQFHASJXRS-JCUPRAGWSA-N 0 0 783.963 4.913 10 0 in-vitro KJAERN CC(C)[C@H]1OC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)N(C)C1=O ZINC000008419337 553013012 /nfs/dbraw/zinc/01/30/12/553013012.db2.gz GYSCAQFHASJXRS-WZKCVKNTSA-N 0 0 783.963 4.913 10 0 in-vitro KJAERN CC(C)[C@H]1OC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)N(C)C1=O ZINC000008419338 553013224 /nfs/dbraw/zinc/01/32/24/553013224.db2.gz GYSCAQFHASJXRS-MMGZJGCVSA-N 0 0 783.963 4.913 10 0 in-vitro KJAERN CC(C)[C@H]1OC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](C(C)C)OC(=O)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)N(C)C1=O ZINC000008419342 553013205 /nfs/dbraw/zinc/01/32/05/553013205.db2.gz GYSCAQFHASJXRS-YUWQQLITSA-N 0 0 783.963 4.913 10 0 in-vitro KJAERN Cc1c(C(c2c(C)n(C)n(-c3ccccc3)c2=O)c2cc(O)ccc2Cl)c(=O)n(-c2ccccc2)n1C ZINC000008452883 561705524 /nfs/dbraw/zinc/70/55/24/561705524.db2.gz OXQAMXYGXCZHJX-UHFFFAOYSA-N 0 0 515.013 4.821 10 0 KJAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)Nc4ccc(C(C)C)cc4)CC3)c21 ZINC000008593026 553084780 /nfs/dbraw/zinc/08/47/80/553084780.db2.gz HBIOVBQJZJTBAY-UHFFFAOYSA-N 0 0 548.503 4.521 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(C(C)C)cc4)C3)c21 ZINC000008593304 553085395 /nfs/dbraw/zinc/08/53/95/553085395.db2.gz DGCYCFUDFWUCQZ-FQEVSTJZSA-N 0 0 562.530 4.911 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccc(C(C)C)cc4)C3)c21 ZINC000008593305 553085389 /nfs/dbraw/zinc/08/53/89/553085389.db2.gz DGCYCFUDFWUCQZ-HXUWFJFHSA-N 0 0 562.530 4.911 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N(C)c4ccc(Br)cc4)C3)c21 ZINC000008593354 553085332 /nfs/dbraw/zinc/08/53/32/553085332.db2.gz JXKDAOOYFIZICH-KRWDZBQOSA-N 0 0 613.372 4.574 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N(C)c4ccc(Br)cc4)C3)c21 ZINC000008593355 553085493 /nfs/dbraw/zinc/08/54/93/553085493.db2.gz JXKDAOOYFIZICH-QGZVFWFLSA-N 0 0 613.372 4.574 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4cccc(Cl)c4C)C3)c21 ZINC000008593773 553086661 /nfs/dbraw/zinc/08/66/61/553086661.db2.gz UKBDPTUTNXKULG-KRWDZBQOSA-N 0 0 568.921 4.749 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4cccc(Cl)c4C)C3)c21 ZINC000008593774 553086656 /nfs/dbraw/zinc/08/66/56/553086656.db2.gz UKBDPTUTNXKULG-QGZVFWFLSA-N 0 0 568.921 4.749 10 0 KJAERN Cc1cc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)ccc1Br ZINC000008594234 553087458 /nfs/dbraw/zinc/08/74/58/553087458.db2.gz GNRSUMCHQGZTHN-UHFFFAOYSA-N 0 0 570.303 4.622 10 0 KJAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)Nc1ccc(C(F)(F)F)cc1 ZINC000008594273 553087658 /nfs/dbraw/zinc/08/76/58/553087658.db2.gz AZHUWQJHPFBEPP-UHFFFAOYSA-N 0 0 545.377 4.570 10 0 KJAERN CC(C)(C)OC(=O)N1CCC(c2c(C(=O)N3CCN(c4ccccc4F)CC3)cnn2C(C)(C)C)CC1 ZINC000008596647 553090928 /nfs/dbraw/zinc/09/09/28/553090928.db2.gz JSFXCHJHBVMCEM-UHFFFAOYSA-N 0 0 513.658 4.854 10 0 KJAERN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/C=C\c4ccccc4)c(=O)n32)cc1OC ZINC000008711288 553125737 /nfs/dbraw/zinc/12/57/37/553125737.db2.gz CZELDUHVOIDZEZ-YDFQBEPWSA-N 0 0 551.668 4.865 10 0 KJAERN COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/C=C\c4ccccc4)c(=O)n32)cc1OC ZINC000008711290 553125771 /nfs/dbraw/zinc/12/57/71/553125771.db2.gz CZELDUHVOIDZEZ-UQUPHTPWSA-N 0 0 551.668 4.865 10 0 KJAERN COc1ccc(NC(=O)C2(N(Cc3ccc(F)cc3)C(=O)Cn3nnc4ccccc43)CCCC2)cc1 ZINC000008713500 553128115 /nfs/dbraw/zinc/12/81/15/553128115.db2.gz KSWPMHOENLKZEW-UHFFFAOYSA-N 0 0 501.562 4.559 10 0 KJAERN COc1ccc(NC(=O)C2(N(Cc3ccccc3C)C(=O)CN3c4ccccc4C(=O)C3=O)CCCC2)c(OC)c1 ZINC000008713583 553128111 /nfs/dbraw/zinc/12/81/11/553128111.db2.gz KFEDLDIAQMRIEL-UHFFFAOYSA-N 0 0 555.631 4.522 10 0 KJAERN CC(C)c1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 ZINC000009604573 553287343 /nfs/dbraw/zinc/28/73/43/553287343.db2.gz ADLBJWNNMURSEM-UHFFFAOYSA-N 0 0 519.461 4.674 10 0 KJAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)N1CCC(Cc2ccccc2)CC1 ZINC000009673546 553294037 /nfs/dbraw/zinc/29/40/37/553294037.db2.gz GUPLRLLNOFGBDA-UHFFFAOYSA-N 0 0 505.622 4.506 10 0 KJAERN Cc1ccc(Cn2c3nnc(CCC(=O)N4CC=C(c5ccccc5)CC4)n3c3ccccc3c2=O)cc1 ZINC000009831406 553309381 /nfs/dbraw/zinc/30/93/81/553309381.db2.gz FSDMSZQTVDNLJZ-UHFFFAOYSA-N 0 0 503.606 4.649 10 0 KJAERN Cc1ccc(Cn2c3nnc(CCC(=O)N4CCC(Cc5ccccc5)CC4)n3c3ccccc3c2=O)cc1 ZINC000009831411 553309379 /nfs/dbraw/zinc/30/93/79/553309379.db2.gz IWWJKUSQRMJXPQ-UHFFFAOYSA-N 0 0 519.649 4.815 10 0 KJAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)N1CCC(Cc2ccccc2)CC1 ZINC000009831435 553309419 /nfs/dbraw/zinc/30/94/19/553309419.db2.gz 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10 0 KJAERN CCOc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1 ZINC000009836202 553310774 /nfs/dbraw/zinc/31/07/74/553310774.db2.gz WJCDIESNINXMLG-DOKAITLOSA-N 0 0 516.436 4.986 10 0 KJAERN CCOc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)N[C@H]2CCC[C@H](C)[C@@H]2C)cc1 ZINC000009836203 553310775 /nfs/dbraw/zinc/31/07/75/553310775.db2.gz WJCDIESNINXMLG-ZCRMCLKNSA-N 0 0 516.436 4.986 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3cccc(Cl)c3C)c21 ZINC000009841419 553311114 /nfs/dbraw/zinc/31/11/14/553311114.db2.gz MNVZRUUPOBAKTO-UHFFFAOYSA-N 0 0 513.841 4.513 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(C(C)C)cc3)c21 ZINC000009841427 553311100 /nfs/dbraw/zinc/31/11/00/553311100.db2.gz PQLGHKNJOBZUQV-UHFFFAOYSA-N 0 0 507.450 4.674 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N(CC)c3ccc(C)c(C)c3)c21 ZINC000009841448 553311106 /nfs/dbraw/zinc/31/11/06/553311106.db2.gz GBJKUQCCJJGCGS-UHFFFAOYSA-N 0 0 521.477 4.582 10 0 KJAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)N1CC=C(c2ccccc2)CC1 ZINC000009968870 553321918 /nfs/dbraw/zinc/32/19/18/553321918.db2.gz ZZJPFQGYWQOBCZ-UHFFFAOYSA-N 0 0 503.606 4.535 10 0 KJAERN Cc1ccc(CN2C[C@@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)cc1 ZINC000011785936 561709907 /nfs/dbraw/zinc/70/99/07/561709907.db2.gz CIUGALRYOLOMMR-IGKIAQTJSA-N 0 0 519.690 4.625 10 0 KJAERN COc1ccccc1-c1nc2c(OC)ccc(OC)c2cc1CN(C[C@@H]1CCCO1)C(=O)c1cc(C)nn1C ZINC000011880818 553348283 /nfs/dbraw/zinc/34/82/83/553348283.db2.gz ATIDYWDKBHUAHR-NRFANRHFSA-N 0 0 530.625 4.791 10 0 KJAERN COc1ccccc1-c1nc2c(OC)ccc(OC)c2cc1CN(C[C@H]1CCCO1)C(=O)c1cc(C)nn1C ZINC000011880819 553348240 /nfs/dbraw/zinc/34/82/40/553348240.db2.gz ATIDYWDKBHUAHR-OAQYLSRUSA-N 0 0 530.625 4.791 10 0 KJAERN COc1cccc2c(C)cc(-c3cc4c(c(OC)c3)OCCN(C(=O)CCn3nc(C)cc3C)C4)nc12 ZINC000012079783 561709891 /nfs/dbraw/zinc/70/98/91/561709891.db2.gz VYXDWPWNGOFIRX-UHFFFAOYSA-N 0 0 500.599 4.852 10 0 KJAERN CN(Cc1ccco1)C(=O)C1CCN(c2cccc3c2C(=O)N(CCc2cccc(Cl)c2)C3=O)CC1 ZINC000012099014 553351261 /nfs/dbraw/zinc/35/12/61/553351261.db2.gz OBCFAEUMMSTICI-UHFFFAOYSA-N 0 0 506.002 4.647 10 0 KJAERN COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3ccc(OC)c(C)c3)C2)cc1 ZINC000012242504 553354593 /nfs/dbraw/zinc/35/45/93/553354593.db2.gz JHLORBGUEDYLKQ-FTJBHMTQSA-N 0 0 516.667 4.712 10 0 KJAERN COc1cccc(-c2nc3cc(OC)c(OC)cc3cc2CN(C[C@@H]2CCCO2)C(=O)c2cc(C)nn2C)c1 ZINC000012246997 553355231 /nfs/dbraw/zinc/35/52/31/553355231.db2.gz YMUPXWJNKCUURM-DEOSSOPVSA-N 0 0 530.625 4.791 10 0 KJAERN COc1cccc(-c2nc3cc(OC)c(OC)cc3cc2CN(C[C@H]2CCCO2)C(=O)c2cc(C)nn2C)c1 ZINC000012246998 553355239 /nfs/dbraw/zinc/35/52/39/553355239.db2.gz YMUPXWJNKCUURM-XMMPIXPASA-N 0 0 530.625 4.791 10 0 KJAERN O=C(NC(=S)Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1)c1ccc(-c2ccccc2)cc1 ZINC000013989834 561736104 /nfs/dbraw/zinc/73/61/04/561736104.db2.gz QQYMUURPGPFRCN-UHFFFAOYSA-N 0 0 501.633 4.959 10 0 KJAERN COc1cc(C[C@@H]2CO[C@@H](c3ccc(O)c(OC)c3)[C@@H]2COC(=O)/C=C/c2ccc(O)cc2)ccc1O ZINC000014642112 291869664 /nfs/dbraw/zinc/86/96/64/291869664.db2.gz ZNVUQZAVBXKEGF-CVKHLOFQSA-N 0 0 506.551 4.624 10 0 KJAERN COc1cc(C[C@@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@@H]2COC(=O)/C=C/c2ccc(O)cc2)ccc1O ZINC000014642119 553519002 /nfs/dbraw/zinc/51/90/02/553519002.db2.gz ZNVUQZAVBXKEGF-CDVNAPMLSA-N 0 0 506.551 4.624 10 0 KJAERN C/C=C(/C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@H](C)C2 ZINC000014692413 561739849 /nfs/dbraw/zinc/73/98/49/561739849.db2.gz ZSAUXCVJDYCLRS-FRMHWGJPSA-N 0 0 500.588 4.754 10 0 KJAERN C/C=C(/C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@@](C)(O)[C@H](C)C2 ZINC000014692416 561739826 /nfs/dbraw/zinc/73/98/26/561739826.db2.gz ZSAUXCVJDYCLRS-GIOPLLCISA-N 0 0 500.588 4.754 10 0 KJAERN C/C=C(\C)C(=O)Oc1c(OC)c(OC)cc2c1-c1c(cc(OC)c(OC)c1OC)C[C@](C)(O)[C@@H](C)C2 ZINC000014692422 561739854 /nfs/dbraw/zinc/73/98/54/561739854.db2.gz ZSAUXCVJDYCLRS-QEEHVONISA-N 0 0 500.588 4.754 10 0 biogenic,in-vitro KJAERN Cn1c2ccccc2nc1CN1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2CCc1ccccc1 ZINC000014746705 553520336 /nfs/dbraw/zinc/52/03/36/553520336.db2.gz IXRCMSWTFUASOY-UHFFFAOYSA-N 0 0 507.638 4.615 10 0 KJAERN NC(=O)c1cc(CN2C(=O)N(Cc3ccc(F)c(C(N)=O)c3)[C@H](Cc3ccccc3)[C@H](O)[C@H]2CCc2ccccc2)ccc1F ZINC000014943297 561741247 /nfs/dbraw/zinc/74/12/47/561741247.db2.gz PISUONOGDJBKDU-XWHIBYANSA-N 0 0 612.677 4.574 10 0 KJAERN O=C1N(Cc2ccccc2)[C@H](Cc2ccc3c(c2)OCCO3)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3c(c2)OCCO3)N1Cc1ccccc1 ZINC000014945745 561743248 /nfs/dbraw/zinc/74/32/48/561743248.db2.gz ZAVBVWUMKMZPAI-PQFLWIRSSA-N 0 0 622.718 4.611 10 0 KJAERN O=C1N(Cc2ccccc2)[C@H](Cc2ccc3c(c2)OCO3)[C@H](O)[C@@H](O)[C@@H](Cc2ccc3c(c2)OCO3)N1Cc1ccccc1 ZINC000014945749 561743254 /nfs/dbraw/zinc/74/32/54/561743254.db2.gz QMNHBQAFCJWMJT-RJNBBFARSA-N 0 0 594.664 4.526 10 0 KJAERN COc1ccc(C2(C(=O)NCc3nnc(SC[C@@H]4CCCO4)n3Cc3ccccc3)CCCC2)cc1 ZINC000014964756 553522612 /nfs/dbraw/zinc/52/26/12/553522612.db2.gz BZFPXAOQBKJZKJ-DEOSSOPVSA-N 0 0 506.672 4.734 10 0 KJAERN COc1ccc(C2(C(=O)NCc3nnc(SC[C@H]4CCCO4)n3Cc3ccccc3)CCCC2)cc1 ZINC000014964762 553522758 /nfs/dbraw/zinc/52/27/58/553522758.db2.gz BZFPXAOQBKJZKJ-XMMPIXPASA-N 0 0 506.672 4.734 10 0 KJAERN C/C=C(/C)C(=O)O[C@H]1c2cc3c(c(OC)c2-c2c(cc(OC)c(OC)c2OC)C[C@H](C)[C@]1(C)O)OCO3 ZINC000015262521 291853325 /nfs/dbraw/zinc/85/33/25/291853325.db2.gz ZIBVHHLTJKYXEB-RZGKOBFOSA-N 0 0 514.571 4.610 10 0 biogenic,in-vitro KJAERN COc1ccc(NC(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc(OC(F)(F)F)cc3)no2)cc1 ZINC000015675839 553534054 /nfs/dbraw/zinc/53/40/54/553534054.db2.gz HVGDQQXOWMBZTE-IBGZPJMESA-N 0 0 500.437 4.698 10 0 biogenic KJAERN O=C(NCCc1ccc(Cl)cc1Cl)[C@H]1CSC2(CCN(C(=O)Nc3ccccc3F)CC2)N1 ZINC000016492730 553566637 /nfs/dbraw/zinc/56/66/37/553566637.db2.gz OOKARQFXVOWDLB-HXUWFJFHSA-N 0 0 511.450 4.520 10 0 KJAERN O=C(NCCc1ccc(Cl)cc1Cl)[C@@H]1CSC2(CCN(C(=O)Nc3ccccc3F)CC2)N1 ZINC000016492733 553566681 /nfs/dbraw/zinc/56/66/81/553566681.db2.gz OOKARQFXVOWDLB-FQEVSTJZSA-N 0 0 511.450 4.520 10 0 KJAERN COc1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2nnc(-c3ccccc3)s2)c(OC)c1 ZINC000016572226 553568149 /nfs/dbraw/zinc/56/81/49/553568149.db2.gz CWTSZKBRCNJXCE-NRFANRHFSA-N 0 0 503.584 4.594 10 0 KJAERN COc1ccc(NC(=O)N[C@H](Cc2ccccc2)C(=O)Nc2nnc(-c3ccccc3)s2)c(OC)c1 ZINC000016572227 553568135 /nfs/dbraw/zinc/56/81/35/553568135.db2.gz CWTSZKBRCNJXCE-OAQYLSRUSA-N 0 0 503.584 4.594 10 0 KJAERN CCCCc1ccc(C(=O)N(CCN2CCOCC2)CC(=O)N(Cc2ccco2)Cc2ccc(F)cc2)cc1 ZINC000016652620 553571095 /nfs/dbraw/zinc/57/10/95/553571095.db2.gz ZYLYXPVDRMMLTN-UHFFFAOYSA-N 0 0 535.660 4.765 10 0 KJAERN CCOc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)N[C@@H]2CCC[C@@H](C)[C@@H]2C)cc1 ZINC000020112406 553694239 /nfs/dbraw/zinc/69/42/39/553694239.db2.gz WJCDIESNINXMLG-PKHCBNPCSA-N 0 0 516.436 4.986 10 0 KJAERN CCOc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@@]2(O)C(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)cc1 ZINC000020112412 553694276 /nfs/dbraw/zinc/69/42/76/553694276.db2.gz WJCDIESNINXMLG-FCRVGAKHSA-N 0 0 516.436 4.986 10 0 KJAERN CCOc1ccc(N2C(=O)Nc3ccc(Br)cc3[C@]2(O)C(=O)N[C@H]2CCC[C@@H](C)[C@@H]2C)cc1 ZINC000020112414 553694221 /nfs/dbraw/zinc/69/42/21/553694221.db2.gz WJCDIESNINXMLG-WFAAEAKKSA-N 0 0 516.436 4.986 10 0 KJAERN O=C(CCSc1nnc(-c2ccccc2Cl)n1-c1ccccc1)Nc1ccc2c(c1)C(=O)NC2=O ZINC000020290429 553635030 /nfs/dbraw/zinc/63/50/30/553635030.db2.gz NXFFRAKWLGJMSH-UHFFFAOYSA-N 0 0 503.971 4.592 10 0 KJAERN Cc1c(Cl)cccc1N1C(=O)[C@@H]2C=C[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@H]4C=C[C@@H](C1=O)C2C34 ZINC000020295600 553636112 /nfs/dbraw/zinc/63/61/12/553636112.db2.gz VEAKHUYCIZGIAS-ULTVSMDGSA-N 0 0 521.400 4.894 10 0 KJAERN Cc1c(Cl)cccc1N1C(=O)[C@@H]2C=C[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@H]4C=C[C@H](C1=O)C2C34 ZINC000020295605 553635930 /nfs/dbraw/zinc/63/59/30/553635930.db2.gz VEAKHUYCIZGIAS-PDWDTZGZSA-N 0 0 521.400 4.894 10 0 KJAERN Cc1cccc(C)c1NC(=O)CSc1nn2c(SCC(=O)Nc3c(C)cccc3C)nnc2s1 ZINC000020418160 553647722 /nfs/dbraw/zinc/64/77/22/553647722.db2.gz MOQQCPUNLDGFHF-UHFFFAOYSA-N 0 0 512.686 4.881 10 0 KJAERN O=C(Nc1ccc(Oc2ccc(NC(=O)C(=S)N3CCCCC3)cc2)cc1)C(=S)N1CCCCC1 ZINC000020458095 553654035 /nfs/dbraw/zinc/65/40/35/553654035.db2.gz BVHSQCGAPQNDGQ-UHFFFAOYSA-N 0 0 510.685 4.983 10 0 KJAERN CC(C)CCOC(=O)c1ccc(NC(=O)CCC(=O)OCC(=O)c2ccc(Br)cc2)cc1 ZINC000020468564 553657393 /nfs/dbraw/zinc/65/73/93/553657393.db2.gz HCAAKEIUPLMBNQ-UHFFFAOYSA-N 0 0 504.377 4.797 10 0 KJAERN CC(=O)c1ccc(N2CCN(c3ccc4nc(C(=O)NCCc5ccccc5Cl)ccc4n3)CC2)cc1 ZINC000020565366 553673600 /nfs/dbraw/zinc/67/36/00/553673600.db2.gz IHHWUWVEZKFDPV-UHFFFAOYSA-N 0 0 514.029 4.785 10 0 KJAERN COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(OC)c(OC)c2)[C@@H]1c1ccccc1C(F)(F)F ZINC000022063059 553725440 /nfs/dbraw/zinc/72/54/40/553725440.db2.gz VBLWRCROIDERDT-HSZRJFAPSA-N 0 0 505.489 4.874 10 0 in-vitro KJAERN COC(=O)C1=C(C)NC(C)=C(C(=O)OCc2ccc(OC)c(OC)c2)[C@H]1c1ccccc1C(F)(F)F ZINC000022063062 553725544 /nfs/dbraw/zinc/72/55/44/553725544.db2.gz VBLWRCROIDERDT-QHCPKHFHSA-N 0 0 505.489 4.874 10 0 in-vitro KJAERN C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(Cl)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)c1ccco1)C(=O)CCl ZINC000022129841 553727111 /nfs/dbraw/zinc/72/71/11/553727111.db2.gz WOFMFGQZHJDGCX-BZZCJJKOSA-N 0 0 521.437 4.869 10 0 KJAERN Cc1ccc(F)cc1S(=O)(=O)N1CCN(CCO[C@@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000023446697 553780637 /nfs/dbraw/zinc/78/06/37/553780637.db2.gz HSKZRQHNWDMVLB-SANMLTNESA-N 0 0 504.574 4.525 10 0 KJAERN Cc1ccc(F)cc1S(=O)(=O)N1CCN(CCO[C@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000023446699 553780561 /nfs/dbraw/zinc/78/05/61/553780561.db2.gz HSKZRQHNWDMVLB-AREMUKBSSA-N 0 0 504.574 4.525 10 0 KJAERN CNc1ccc(Oc2nc(F)c(Cl)c3c2N(CCc2ccc(OC)c(OC)c2)CCS3(=O)=O)cc1 ZINC000024614530 553791059 /nfs/dbraw/zinc/79/10/59/553791059.db2.gz ZRRPJLZJVOCAMW-UHFFFAOYSA-N 0 0 521.998 4.562 10 0 KJAERN O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@@H]1Cc2ccccc2CN1 ZINC000027522117 561864429 /nfs/dbraw/zinc/86/44/29/561864429.db2.gz HLCHESOMJVGDSJ-KYJUHHDHSA-N 0 0 589.184 4.563 10 0 in-vitro KJAERN O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 ZINC000027523473 561865130 /nfs/dbraw/zinc/86/51/30/561865130.db2.gz HLCHESOMJVGDSJ-IHLOFXLRSA-N 0 0 589.184 4.563 10 0 in-vitro KJAERN CC(C)Cc1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1O ZINC000027562699 561871018 /nfs/dbraw/zinc/87/10/18/561871018.db2.gz SVZGAZYMMLCZMT-INIZCTEOSA-N 0 0 581.188 4.547 10 0 KJAERN CCCCC[C@H](O)/C=C/C=C/CCCCCCCC(=O)NNC(=O)CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000027643547 553835701 /nfs/dbraw/zinc/83/57/01/553835701.db2.gz VGSREJALHGALEV-VYRDBPJXSA-N 0 0 536.783 4.644 10 0 KJAERN CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2ccno2)C(C)C)co1 ZINC000027712618 561879930 /nfs/dbraw/zinc/87/99/30/561879930.db2.gz XRJFETNDZMYTSA-XGKFQTDJSA-N 0 0 688.826 4.968 10 0 KJAERN Cn1cc(NC(=O)c2cc(NC(=O)c3ccc(/C=C/c4cnc5ccccc5c4)cc3)cn2C)cc1C(=O)NCCN1CCOCC1 ZINC000028864451 553844052 /nfs/dbraw/zinc/84/40/52/553844052.db2.gz OEKXCVYZBVOWBR-BQYQJAHWSA-N 0 0 631.737 4.649 10 0 investigational KJAERN CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 ZINC000028979414 561988153 /nfs/dbraw/zinc/98/81/53/561988153.db2.gz CADWTJXIMYKCPI-DEOSSOPVSA-N 0 0 573.067 4.787 10 0 KJAERN COc1cc(/C=C/C(=O)OC[C@H]2[C@@H](Cc3cc(OC)c(O)c(OC)c3)CO[C@@H]2c2cc(OC)c(O)c(OC)c2)ccc1O ZINC000029042359 553844080 /nfs/dbraw/zinc/84/40/80/553844080.db2.gz NTYDMYPTASSNQW-XMFFLOPHSA-N 0 0 596.629 4.649 10 0 biogenic KJAERN CCC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2c(=O)n1Cc1cc(S(C)(=O)=O)n(CC(F)F)n1 ZINC000029062130 561995878 /nfs/dbraw/zinc/99/58/78/561995878.db2.gz PRDVIBNMPLEMHA-UHFFFAOYSA-N 0 0 533.984 4.828 10 0 KJAERN COc1cc(C(=O)NC2(C(=O)N[C@H](C)c3ncc(-c4cc(Cl)cc(Cl)c4OCC(F)F)cc3F)CC2)on1 ZINC000029128773 562001151 /nfs/dbraw/zinc/00/11/51/562001151.db2.gz OULIMCUBOYWVQV-LLVKDONJSA-N 0 0 573.355 4.975 10 0 KJAERN CSc1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2NC(=O)NC(C)C)cc1 ZINC000029135486 553844710 /nfs/dbraw/zinc/84/47/10/553844710.db2.gz IBPXYDUJQWENPM-XZOQPEGZSA-N 0 0 593.672 4.544 10 0 in-vitro KJAERN CCN(CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)c1cccc(C)c1 ZINC000029749210 553851283 /nfs/dbraw/zinc/85/12/83/553851283.db2.gz WIXNUDKVJPHJIJ-UHFFFAOYSA-N 0 0 536.680 4.561 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4cccc5c4CCCC5)C3)c21 ZINC000033356031 553938234 /nfs/dbraw/zinc/93/82/34/553938234.db2.gz WLMNXFSLGBJLCC-HXUWFJFHSA-N 0 0 574.541 4.666 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4cccc5c4CCCC5)C3)c21 ZINC000033356032 553938273 /nfs/dbraw/zinc/93/82/73/553938273.db2.gz WLMNXFSLGBJLCC-FQEVSTJZSA-N 0 0 574.541 4.666 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)C3)c21 ZINC000033356041 553938609 /nfs/dbraw/zinc/93/86/09/553938609.db2.gz WLXYSXXOGPIZNI-HXUWFJFHSA-N 0 0 657.553 4.517 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCN(c5cccc(C(F)(F)F)c5)CC4)C3)c21 ZINC000033356042 553938606 /nfs/dbraw/zinc/93/86/06/553938606.db2.gz WLXYSXXOGPIZNI-FQEVSTJZSA-N 0 0 657.553 4.517 10 0 KJAERN CCOc1ccc2nc(NC(=O)CCS(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)sc2c1 ZINC000033356140 553939568 /nfs/dbraw/zinc/93/95/68/553939568.db2.gz AILKHMWVRGZBCS-UHFFFAOYSA-N 0 0 578.510 4.559 10 0 KJAERN Cc1c(Cl)cccc1NC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000033356144 553939581 /nfs/dbraw/zinc/93/95/81/553939581.db2.gz RMHSGMFKGAXOIR-UHFFFAOYSA-N 0 0 525.852 4.513 10 0 KJAERN Cc1ccc(NC(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)/C=C/c4ccccc4)CC3)C2=O)cc1C ZINC000033422626 553959496 /nfs/dbraw/zinc/95/94/96/553959496.db2.gz JCLFVEFSYGREFM-JQIJEIRASA-N 0 0 522.649 4.623 10 0 KJAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C(C)C)c4ccccc34)c(=O)n2[C@@H]1c1ccccc1OCC ZINC000033659838 553966526 /nfs/dbraw/zinc/96/65/26/553966526.db2.gz SILJHRNVKPDUSF-ZGOFBEGVSA-N 0 0 529.662 4.733 10 0 KJAERN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cn(C(C)C)c4ccccc34)c(=O)n2[C@H]1c1ccccc1OCC ZINC000033659839 553966494 /nfs/dbraw/zinc/96/64/94/553966494.db2.gz SILJHRNVKPDUSF-BIWBSIMWSA-N 0 0 529.662 4.733 10 0 KJAERN Cc1c(Cl)cccc1N1C(=O)[C@@H]2C=C[C@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@H]4C=C[C@H](C1=O)C2C34 ZINC000033702092 553969260 /nfs/dbraw/zinc/96/92/60/553969260.db2.gz VEAKHUYCIZGIAS-VABIAQQQSA-N 0 0 521.400 4.894 10 0 KJAERN Cc1c(Cl)cccc1N1C(=O)[C@H]2C=C[C@@H]3C(=O)N(c4cccc(Cl)c4C)C(=O)[C@H]4C=C[C@H](C1=O)C2C34 ZINC000033702095 553969282 /nfs/dbraw/zinc/96/92/82/553969282.db2.gz VEAKHUYCIZGIAS-PHNCNNMPSA-N 0 0 521.400 4.894 10 0 KJAERN 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@@]1(C)O ZINC000033833645 562037734 /nfs/dbraw/zinc/03/77/34/562037734.db2.gz BKGUPIVDQHHVMV-ZQJDBEKWSA-N 0 0 514.571 4.610 10 0 biogenic,in-vitro KJAERN O=C(CN1CN(c2ccccc2)C2(CCN(C(=O)Nc3ccccc3)CC2)C1=O)Nc1cccc(Cl)c1 ZINC000034704692 553993448 /nfs/dbraw/zinc/99/34/48/553993448.db2.gz DAUOOVAUQFPJEV-UHFFFAOYSA-N 0 0 518.017 4.652 10 0 KJAERN Cc1ccc(C(=O)NCc2ccc(F)cc2)c(C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1 ZINC000034729810 553997437 /nfs/dbraw/zinc/99/74/37/553997437.db2.gz DPHPSJCKYYORTM-UHFFFAOYSA-N 0 0 502.011 4.681 10 0 KJAERN Cc1ccc(C(=O)NCCCc2ccccc2)c(C2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1 ZINC000034729833 553997297 /nfs/dbraw/zinc/99/72/97/553997297.db2.gz CMDUHRMGJULPPX-UHFFFAOYSA-N 0 0 512.075 4.974 10 0 KJAERN O=C(Cc1ccc(Cl)cc1Cl)N1CCc2[nH]nc(C(=O)N3CCC(Cc4ccccc4)CC3)c2C1 ZINC000034809822 554009450 /nfs/dbraw/zinc/00/94/50/554009450.db2.gz ARYOBBIATPFLGJ-UHFFFAOYSA-N 0 0 511.453 4.939 10 0 KJAERN O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2[nH]nc(C(=O)N3CCC(Cc4ccccc4)CC3)c2C1 ZINC000034809823 554009524 /nfs/dbraw/zinc/00/95/24/554009524.db2.gz QJBDLLYUHNQUAE-UHFFFAOYSA-N 0 0 511.453 4.939 10 0 KJAERN CCCc1nc2onc(-c3ccccc3)c2c(N2CCN(C(=O)c3cccc(Br)c3)CC2)n1 ZINC000034810096 554009353 /nfs/dbraw/zinc/00/93/53/554009353.db2.gz URHIFVVFTQJKQK-UHFFFAOYSA-N 0 0 506.404 4.962 10 0 KJAERN COc1cccc(S(=O)(=O)N2CCN(C3=Nc4ccc(C(F)(F)F)cc4Oc4ccccc43)CC2)c1 ZINC000034814589 554011607 /nfs/dbraw/zinc/01/16/07/554011607.db2.gz LBFWFICTUSHBRJ-UHFFFAOYSA-N 0 0 517.529 4.905 10 0 KJAERN CCc1ccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@@H]2C)cc1 ZINC000034829922 554013546 /nfs/dbraw/zinc/01/35/46/554013546.db2.gz IICSMAGUXYMNIK-MMTVBGGISA-N 0 0 505.659 4.770 10 0 KJAERN CCc1ccc(C(=O)N2CCN(C(=O)CN3CCc4sccc4[C@@H]3c3cccc(F)c3)C[C@H]2C)cc1 ZINC000034829923 554013634 /nfs/dbraw/zinc/01/36/34/554013634.db2.gz IICSMAGUXYMNIK-NGOKVRLYSA-N 0 0 505.659 4.770 10 0 KJAERN COc1ccc(/C=c2\sc3n(c2=O)[C@@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 ZINC000035005988 562044396 /nfs/dbraw/zinc/04/43/96/562044396.db2.gz RYODZFCOBCEYEM-ZDQFFALBSA-N 0 0 516.022 4.536 10 0 KJAERN COc1ccc(/C=c2\sc3n(c2=O)[C@H](c2ccc(Cl)cc2)C(C(=O)Nc2ccccc2)=C(C)N=3)cc1 ZINC000035005990 562044471 /nfs/dbraw/zinc/04/44/71/562044471.db2.gz RYODZFCOBCEYEM-QKSFETHESA-N 0 0 516.022 4.536 10 0 KJAERN CCc1ccc(C(=O)N(CCOC)CC(=O)N(Cc2ccc(F)cc2)Cc2coc3ccccc3c2=O)cc1 ZINC000035403774 554048559 /nfs/dbraw/zinc/04/85/59/554048559.db2.gz GYQVNFZSRJQZKT-UHFFFAOYSA-N 0 0 530.596 4.812 10 0 KJAERN CCc1ccc(NC(=O)CN2CN(c3ccccc3)C3(CCN(C(=O)c4ccc(CC)cc4)CC3)C2=O)cc1 ZINC000035760504 554070536 /nfs/dbraw/zinc/07/05/36/554070536.db2.gz VACVHISATVKMOV-UHFFFAOYSA-N 0 0 524.665 4.731 10 0 KJAERN CC(C)(C)N(CC(=O)N(CCc1ccccc1)Cc1ccco1)S(=O)(=O)c1cccc2cccnc21 ZINC000035766483 554071567 /nfs/dbraw/zinc/07/15/67/554071567.db2.gz JDGPPUXHZUAONH-UHFFFAOYSA-N 0 0 505.640 4.889 10 0 KJAERN Cc1nc(-c2ccccc2)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)c1C(C)C ZINC000035807594 554076578 /nfs/dbraw/zinc/07/65/78/554076578.db2.gz XFGNKDNQLXAMNI-UHFFFAOYSA-N 0 0 515.477 4.849 10 0 KJAERN COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OCc2ccccc2)C(=O)OC)C(C)C)ccc1OC ZINC000035821880 554079160 /nfs/dbraw/zinc/07/91/60/554079160.db2.gz PPQCIDBDYQDULA-ZEQRLZLVSA-N 0 0 501.620 4.783 10 0 in-vitro KJAERN COCCN(CCc1csc2nc(-c3ccc(F)cc3)cn12)S(=O)(=O)c1cccc2cccnc21 ZINC000035829817 554079842 /nfs/dbraw/zinc/07/98/42/554079842.db2.gz YVTNJNRFXDOSLE-UHFFFAOYSA-N 0 0 510.616 4.630 10 0 KJAERN Cc1ccc(Cn2c(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)[C@H](C)C3)cc3ccoc32)cc1 ZINC000035844507 554082903 /nfs/dbraw/zinc/08/29/03/554082903.db2.gz HXBQCERYMMGSGG-BRBKRDGESA-N 0 0 503.624 4.738 10 0 KJAERN Cc1ccc(Cn2c(C(=O)N3CCN(S(=O)(=O)/C=C/c4ccccc4)[C@@H](C)C3)cc3ccoc32)cc1 ZINC000035844508 554082867 /nfs/dbraw/zinc/08/28/67/554082867.db2.gz HXBQCERYMMGSGG-OEHGHSTBSA-N 0 0 503.624 4.738 10 0 KJAERN CCN1CCc2c(sc3nc(Cc4ccccc4)nc(N4CCN(C(=O)C5CCCCC5)CC4)c32)C1 ZINC000035868027 554085084 /nfs/dbraw/zinc/08/50/84/554085084.db2.gz MPVUWPSFMCYUDS-UHFFFAOYSA-N 0 0 503.716 4.889 10 0 KJAERN COc1cc(OC)cc(C(=O)N2CCN(c3nc(C)nc(C)c3Cc3cccc(C(F)(F)F)c3)CC2)c1 ZINC000035887729 554088716 /nfs/dbraw/zinc/08/87/16/554088716.db2.gz MDCPFTJDICSDPT-UHFFFAOYSA-N 0 0 514.548 4.683 10 0 KJAERN COc1cccc(-c2nnc(SCc3ccc(C(=O)N4CCOCC4)cc3)n2Cc2ccccc2)c1 ZINC000036008242 554132056 /nfs/dbraw/zinc/13/20/56/554132056.db2.gz LQFDWMJZGATOSH-UHFFFAOYSA-N 0 0 500.624 4.767 10 0 KJAERN COc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@@H]2C(=O)N2CCc3ccccc3C2)c1 ZINC000036059473 554160389 /nfs/dbraw/zinc/16/03/89/554160389.db2.gz RBEANAVWQABJAM-UIOOFZCWSA-N 0 0 505.014 4.798 10 0 KJAERN COc1ccc(OC)c([C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@@H]2C(=O)N2CCc3ccccc3C2)c1 ZINC000036059474 554160364 /nfs/dbraw/zinc/16/03/64/554160364.db2.gz RBEANAVWQABJAM-FTJBHMTQSA-N 0 0 505.014 4.798 10 0 KJAERN COc1ccc(OC)c([C@@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)N2CCc3ccccc3C2)c1 ZINC000036059475 554160426 /nfs/dbraw/zinc/16/04/26/554160426.db2.gz RBEANAVWQABJAM-IZZNHLLZSA-N 0 0 505.014 4.798 10 0 KJAERN COc1ccc(OC)c([C@H]2CN(C(=O)c3ccc(Cl)cc3)C[C@H]2C(=O)N2CCc3ccccc3C2)c1 ZINC000036059476 554160402 /nfs/dbraw/zinc/16/04/02/554160402.db2.gz RBEANAVWQABJAM-CLJLJLNGSA-N 0 0 505.014 4.798 10 0 KJAERN CC(=O)N1CCN(C(=O)c2coc(CN(Cc3cccc(C(F)(F)F)c3)Cc3cc(C)ccc3C)n2)CC1 ZINC000036065432 554164256 /nfs/dbraw/zinc/16/42/56/554164256.db2.gz GGHUXOYHBLOLKF-UHFFFAOYSA-N 0 0 528.575 4.817 10 0 KJAERN O=C(CN(CCc1ccccc1)C(=O)c1cccs1)N1CCCN(c2ccc(-c3ccccc3)nn2)CC1 ZINC000036072742 554170272 /nfs/dbraw/zinc/17/02/72/554170272.db2.gz LIEMOENXJPQMFW-UHFFFAOYSA-N 0 0 525.678 4.629 10 0 KJAERN O=C(CN(C(=O)c1ccccc1Cl)C1CC1)N1CCCN(c2ccc(-c3ccccc3Cl)nn2)CC1 ZINC000036074454 554174098 /nfs/dbraw/zinc/17/40/98/554174098.db2.gz RLEJGQXNGOJXBN-UHFFFAOYSA-N 0 0 524.452 4.794 10 0 KJAERN COc1cc(C)c(Sc2cnc(NC(=O)c3ccc(OC(C)C)cc3)s2)cc1C(=O)N1CCN(C(C)=O)CC1 ZINC000036184887 562050486 /nfs/dbraw/zinc/05/04/86/562050486.db2.gz RFOUCZFAGRAPFU-UHFFFAOYSA-N 0 0 568.721 4.955 10 0 KJAERN NC(=O)c1ccccc1NC(=O)Nc1cc(NC(=O)Nc2ccccc2C(N)=O)c(Br)cc1Br ZINC000036338769 554219854 /nfs/dbraw/zinc/21/98/54/554219854.db2.gz ZXCXBKHCTZDQCN-UHFFFAOYSA-N 0 0 590.232 4.697 10 0 KJAERN CC(C)(C)c1nn(-c2ccc(F)cc2)c2c1[C@@H](c1ccccc1F)SCC(=O)N2CC(=O)NC1CC1 ZINC000037264032 554231909 /nfs/dbraw/zinc/23/19/09/554231909.db2.gz UHOCLFJOHFLWDE-XMMPIXPASA-N 0 0 510.610 4.896 10 0 KJAERN CC(C)(C)c1nn(-c2ccc(F)cc2)c2c1[C@H](c1ccccc1F)SCC(=O)N2CC(=O)NC1CC1 ZINC000037264033 554231925 /nfs/dbraw/zinc/23/19/25/554231925.db2.gz UHOCLFJOHFLWDE-DEOSSOPVSA-N 0 0 510.610 4.896 10 0 KJAERN CCN1CCN(C(=O)c2ccccc2Cn2cc(C)s/c2=N\C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000037428386 554247560 /nfs/dbraw/zinc/24/75/60/554247560.db2.gz JCJDRRMPMIQUAB-FVDSYPCUSA-N 0 0 517.482 4.732 10 0 KJAERN CCOC(=O)[C@@H]1CCCN(C(=O)c2cc3sc(Br)cc3n2Cc2ccc3c(c2)OCO3)C1 ZINC000037542770 554250825 /nfs/dbraw/zinc/25/08/25/554250825.db2.gz IYPZXHZTAKAQFG-OAHLLOKOSA-N 0 0 519.417 4.658 10 0 KJAERN CCOC(=O)[C@H]1CCCN(C(=O)c2cc3sc(Br)cc3n2Cc2ccc3c(c2)OCO3)C1 ZINC000037542772 554250887 /nfs/dbraw/zinc/25/08/87/554250887.db2.gz IYPZXHZTAKAQFG-HNNXBMFYSA-N 0 0 519.417 4.658 10 0 KJAERN Cc1ccc([C@@H]2c3cc(OCc4ccc(C(=O)N5CCOCC5)o4)ccc3CCN2C(=O)C2CC2)cc1 ZINC000037606788 554257617 /nfs/dbraw/zinc/25/76/17/554257617.db2.gz VDKOEBXLGMYULN-MUUNZHRXSA-N 0 0 500.595 4.524 10 0 KJAERN Cc1ccc([C@H]2c3cc(OCc4ccc(C(=O)N5CCOCC5)o4)ccc3CCN2C(=O)C2CC2)cc1 ZINC000037606792 554257595 /nfs/dbraw/zinc/25/75/95/554257595.db2.gz VDKOEBXLGMYULN-NDEPHWFRSA-N 0 0 500.595 4.524 10 0 KJAERN CCc1ccc(NC(=O)Nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1 ZINC000038150055 562066278 /nfs/dbraw/zinc/06/62/78/562066278.db2.gz JDOILRBYVMNETJ-CWDLOFLHSA-N 0 0 555.679 4.587 10 0 KJAERN COc1ccc(-c2ncc(C(=O)N[C@@H](C)c3ccccc3)c(N3CCN(c4ccccc4OC)CC3)n2)cc1 ZINC000040390868 554283460 /nfs/dbraw/zinc/28/34/60/554283460.db2.gz UJPVMUBBDYYBNB-QFIPXVFZSA-N 0 0 523.637 4.978 10 0 KJAERN COc1ccc(-c2ncc(C(=O)N[C@H](C)c3ccccc3)c(N3CCN(c4ccccc4OC)CC3)n2)cc1 ZINC000040390871 554283454 /nfs/dbraw/zinc/28/34/54/554283454.db2.gz UJPVMUBBDYYBNB-JOCHJYFZSA-N 0 0 523.637 4.978 10 0 KJAERN COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCNC(C)=O)c2=O)cc1 ZINC000040955709 562086538 /nfs/dbraw/zinc/08/65/38/562086538.db2.gz PVTIQVJHZDSETN-UHFFFAOYSA-N 0 0 512.397 4.522 10 0 KJAERN COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc2c1O[C@@H](c1ccc(O)c(OC)c1)[C@@H]2C(=O)NCCc1ccc(O)cc1 ZINC000042805482 554296756 /nfs/dbraw/zinc/29/67/56/554296756.db2.gz DROXVBRNXCRUHP-YRKLVFRVSA-N 0 0 624.690 4.769 10 0 endogenous,in-man KJAERN Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1CCCN1CCOCC1 ZINC000043063271 562645269 /nfs/dbraw/zinc/64/52/69/562645269.db2.gz JXOCDHNKTVLZLD-ITYLOYPMSA-N 0 0 569.127 4.868 10 0 KJAERN COc1cc(-c2nc(N[C@H](CO)Cc3ccccc3)ccc2C(=O)NCCOc2ccccc2)cc(OC)c1OC ZINC000043064519 554297179 /nfs/dbraw/zinc/29/71/79/554297179.db2.gz FCBOUJYKAGWYQM-DEOSSOPVSA-N 0 0 557.647 4.599 10 0 KJAERN COc1cc(/C=C(C(=O)NCCc2ccc(O)cc2)\C(=C/c2ccc(O)c(OC)c2)C(=O)NCCc2ccc(O)cc2)ccc1O ZINC000044306670 565112426 /nfs/dbraw/zinc/11/24/26/565112426.db2.gz FGAVHWSCPSBSMG-CZYCKNNWSA-N 0 0 624.690 4.711 10 0 biogenic,in-vitro KJAERN COC(=O)c1c2cc(-c3ccccc3)ncn2c(C(=O)c2c(F)c(F)c(F)c(F)c2F)c1C(=O)OC ZINC000048523522 554321978 /nfs/dbraw/zinc/32/19/78/554321978.db2.gz WRFNVQNXARPBGQ-UHFFFAOYSA-N 0 0 504.367 4.501 10 0 KJAERN COc1ccccc1OC[C@H]1SCCN1C(=O)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000049908133 562693471 /nfs/dbraw/zinc/69/34/71/562693471.db2.gz DWNIUJLSEZPCRP-SSEXGKCCSA-N 0 0 581.685 4.578 10 0 KJAERN COc1ccccc1OC[C@@H]1SCCN1C(=O)CC(=O)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000049908134 562693469 /nfs/dbraw/zinc/69/34/69/562693469.db2.gz DWNIUJLSEZPCRP-PMERELPUSA-N 0 0 581.685 4.578 10 0 KJAERN COC(C)(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C5(C)C ZINC000049949705 554327479 /nfs/dbraw/zinc/32/74/79/554327479.db2.gz MQGABSJZVJOSCX-IYZDVQGMSA-N 0 0 632.879 4.773 10 0 biogenic KJAERN COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)N(Cc3ccc(F)cc3F)C2)cc1 ZINC000055035732 554349894 /nfs/dbraw/zinc/34/98/94/554349894.db2.gz MISRDLHMORDZKQ-NOZRDPDXSA-N 0 0 508.594 4.673 10 0 KJAERN COc1ccc(S[C@@H]2C[C@@H](C(=O)N(C)Cc3nonc3C)N(Cc3cccc(C(F)(F)F)c3)C2)cc1 ZINC000055168756 554350211 /nfs/dbraw/zinc/35/02/11/554350211.db2.gz LGUINNMJVMNANB-GGAORHGYSA-N 0 0 520.577 4.799 10 0 KJAERN O=C(NCCCOc1ccc(CN2CCN(c3ccccc3Cl)CC2)cc1)c1cn2ccccc2n1 ZINC000055568804 554351067 /nfs/dbraw/zinc/35/10/67/554351067.db2.gz NAMLTKKNPHKDQE-UHFFFAOYSA-N 0 0 504.034 4.509 10 0 KJAERN CN1C(=O)/C(=C/c2ccccc2F)Sc2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc21 ZINC000058583931 562700208 /nfs/dbraw/zinc/70/02/08/562700208.db2.gz XUIWXYNIJWNCBR-YUMHPJSZSA-N 0 0 531.609 4.622 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(C)c(Cl)c4)C3)c21 ZINC000059503785 554400206 /nfs/dbraw/zinc/40/02/06/554400206.db2.gz NBBZUTRPNOFXBO-KRWDZBQOSA-N 0 0 568.921 4.749 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccc(C)c(Cl)c4)C3)c21 ZINC000059503786 554400130 /nfs/dbraw/zinc/40/01/30/554400130.db2.gz NBBZUTRPNOFXBO-QGZVFWFLSA-N 0 0 568.921 4.749 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(Br)cc4C)C3)c21 ZINC000059513593 554400746 /nfs/dbraw/zinc/40/07/46/554400746.db2.gz ZRGKXTUPKZVGGL-KRWDZBQOSA-N 0 0 613.372 4.859 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccc(Br)cc4C)C3)c21 ZINC000059513594 554400780 /nfs/dbraw/zinc/40/07/80/554400780.db2.gz ZRGKXTUPKZVGGL-QGZVFWFLSA-N 0 0 613.372 4.859 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(Br)c(C)c3)c21 ZINC000059515048 554402029 /nfs/dbraw/zinc/40/20/29/554402029.db2.gz SBXGWPVQJIKTKJ-UHFFFAOYSA-N 0 0 558.292 4.622 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(Br)cc3C)c21 ZINC000059522085 554403288 /nfs/dbraw/zinc/40/32/88/554403288.db2.gz ZWTSESCJJABAHI-UHFFFAOYSA-N 0 0 558.292 4.622 10 0 KJAERN Cc1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1Cl ZINC000059522335 554403417 /nfs/dbraw/zinc/40/34/17/554403417.db2.gz RVRWEWSZZGRWGU-UHFFFAOYSA-N 0 0 525.852 4.513 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(C)cc3Br)c21 ZINC000059525761 554406442 /nfs/dbraw/zinc/40/64/42/554406442.db2.gz GQIGBAGGBOMPHZ-UHFFFAOYSA-N 0 0 558.292 4.622 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4cc(Cl)ccc4C)C3)c21 ZINC000059525780 554406507 /nfs/dbraw/zinc/40/65/07/554406507.db2.gz GXYBFMJWBJSIBJ-KRWDZBQOSA-N 0 0 568.921 4.749 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4cc(Cl)ccc4C)C3)c21 ZINC000059525782 554406406 /nfs/dbraw/zinc/40/64/06/554406406.db2.gz GXYBFMJWBJSIBJ-QGZVFWFLSA-N 0 0 568.921 4.749 10 0 KJAERN COc1ccc([C@H]2Oc3cc(O)cc(O)c3C(=O)[C@H]2[C@@H]2C(=O)c3c(O)cc(O)cc3O[C@@H]2c2ccc(O)cc2)cc1 ZINC000059872590 554456703 /nfs/dbraw/zinc/45/67/03/554456703.db2.gz QOPUSVUZHPIYER-GERHYJQASA-N 0 0 556.523 4.789 10 0 biogenic,in-vitro KJAERN COCCCN(Cc1cc2cc3c(cc2nc1-c1ccccc1C)OCO3)C(=O)c1cc(C)c(C)[nH]c1=O ZINC000064103328 554510798 /nfs/dbraw/zinc/51/07/98/554510798.db2.gz VKXBJSABIIZJCO-UHFFFAOYSA-N 0 0 513.594 4.923 10 0 KJAERN CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000064513348 554511371 /nfs/dbraw/zinc/51/13/71/554511371.db2.gz ZXMXAOYWSLZLQM-MCOVPRHSSA-N 0 0 548.728 4.781 10 0 KJAERN Cc1nsc2ncc(C(=O)N3CCCC3)c(N3CCC(C(=O)Nc4ccc(F)cc4Cl)CC3)c12 ZINC000064612390 554513165 /nfs/dbraw/zinc/51/31/65/554513165.db2.gz HMBMEJIKQITHBU-UHFFFAOYSA-N 0 0 502.015 4.883 10 0 KJAERN COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OCc2ccccc2)[C@H](O)CCCO)C(C)C)ccc1OC ZINC000065734245 554527293 /nfs/dbraw/zinc/52/72/93/554527293.db2.gz SOPIIRMRGQTMOS-GMQQYTKMSA-N 0 0 531.690 4.744 10 0 in-vitro KJAERN COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OCc2ccccc2)[C@@H](O)CCCO)C(C)C)ccc1OC ZINC000065734246 554527329 /nfs/dbraw/zinc/52/73/29/554527329.db2.gz SOPIIRMRGQTMOS-QKDODKLFSA-N 0 0 531.690 4.744 10 0 in-vitro KJAERN C/C=C(/C)C(=O)O[C@H]1C[C@@H](O)[C@@]2(C)CO[C@@H]3[C@@H]2[C@@]1(C)[C@@H](CC(=O)OC)[C@]1(C)C2=C(C)[C@H](c4ccoc4)C[C@H]2O[C@H]31 ZINC000071318238 562718445 /nfs/dbraw/zinc/71/84/45/562718445.db2.gz MJNRBOGIPLCVIM-JLDAJYGSSA-N 0 0 554.680 4.720 10 0 KJAERN O=C1c2c(c(Br)c(Br)c(Br)c2Br)C(=O)N1c1ccncc1 ZINC000072112334 553640358 /nfs/dbraw/zinc/64/03/58/553640358.db2.gz LVYPUFAUCGTHGW-UHFFFAOYSA-N 0 0 539.803 4.932 10 0 KJAERN COc1ccc(C[C@@](C)(NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)cc1 ZINC000072130244 553641224 /nfs/dbraw/zinc/64/12/24/553641224.db2.gz CCBHAMSLAUWPJD-RYCFQHDISA-N 0 0 541.692 4.603 10 0 in-vitro KJAERN O=C1c2ccccc2C(=O)N1[C@@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1 ZINC000072130329 553641115 /nfs/dbraw/zinc/64/11/15/553641115.db2.gz RXHWITVEJRNKIS-AURAJXCWSA-N 0 0 579.649 4.756 10 0 in-vitro KJAERN O=C1c2ccccc2C(=O)N1[C@@H]1[C@H](OCc2ccccc2)O[C@@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1 ZINC000072130330 553641164 /nfs/dbraw/zinc/64/11/64/553641164.db2.gz RXHWITVEJRNKIS-FAPRQXASSA-N 0 0 579.649 4.756 10 0 in-vitro KJAERN O=C1c2ccccc2C(=O)N1[C@H]1[C@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1 ZINC000072130331 553641228 /nfs/dbraw/zinc/64/12/28/553641228.db2.gz RXHWITVEJRNKIS-PVEIOGNQSA-N 0 0 579.649 4.756 10 0 in-vitro KJAERN O=C1c2ccccc2C(=O)N1[C@H]1[C@H](OCc2ccccc2)O[C@@H](COCc2ccccc2)[C@@H](O)[C@@H]1OCc1ccccc1 ZINC000072130332 553641252 /nfs/dbraw/zinc/64/12/52/553641252.db2.gz RXHWITVEJRNKIS-VXAGWYNOSA-N 0 0 579.649 4.756 10 0 in-vitro KJAERN CCOC(=O)/C=C1\CN([C@H](C(=O)OC)c2ccccc2Cl)CC[C@@H]1SCC(=O)c1cccc(OC)c1 ZINC000072131062 553642252 /nfs/dbraw/zinc/64/22/52/553642252.db2.gz PPIXPNIXZHUBJO-KBNXYMMQSA-N 0 0 532.058 4.743 10 0 in-vitro KJAERN CCOC(=O)/C=C1\CN([C@H](C(=O)OC)c2ccccc2Cl)CC[C@H]1SCC(=O)c1cccc(OC)c1 ZINC000072131063 553642285 /nfs/dbraw/zinc/64/22/85/553642285.db2.gz PPIXPNIXZHUBJO-OJOFMDDYSA-N 0 0 532.058 4.743 10 0 in-vitro KJAERN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000072131173 553642543 /nfs/dbraw/zinc/64/25/43/553642543.db2.gz IFCAMEQHKHEHBS-ZOROSQJXSA-N 0 0 534.605 4.594 10 0 in-vitro KJAERN O=C(OC[C@H]1O[C@@H](O)[C@@H](OC(=O)c2ccc(Cl)cc2)[C@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000072132742 553643954 /nfs/dbraw/zinc/64/39/54/553643954.db2.gz DOQACGDURGTKPI-FYBXHKAZSA-N 0 0 565.789 4.972 10 0 in-vitro KJAERN CC(C)=CCN(Cc1cc2c(cc1Cl)ncn(C)c2=O)c1ccc(C(=O)NCc2cccnc2)cc1 ZINC000072140982 562729236 /nfs/dbraw/zinc/72/92/36/562729236.db2.gz LFIIUCLVTYUBMB-UHFFFAOYSA-N 0 0 502.018 4.885 10 0 KJAERN COc1cc(Nc2nccc(N3CCC[C@H](C(=O)NCc4cccc(OC(F)(F)F)c4)C3)n2)cc(OC)c1OC ZINC000072318204 562733271 /nfs/dbraw/zinc/73/32/71/562733271.db2.gz LDRVTAIULYJYRP-SFHVURJKSA-N 0 0 561.561 4.677 10 0 in-vitro KJAERN COC(=O)[C@H]1O[C@@H](Oc2ccc(C(C)(C)c3ccc(OCc4ccccc4)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077272654 553656972 /nfs/dbraw/zinc/65/69/72/553656972.db2.gz AUIHZIZUQNBMDC-FVRGGSDBSA-N 0 0 634.678 4.663 10 0 in-vitro KJAERN O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(N2CC=C(n3c(=O)[nH]c4ccccc43)CC2)cc1 ZINC000077287135 553658731 /nfs/dbraw/zinc/65/87/31/553658731.db2.gz RGLNQNYCUFRGNZ-UHFFFAOYSA-N 0 0 574.685 4.934 10 0 in-vitro KJAERN CC(C)[C@H]1NC(=O)N([C@@H](Cc2ccccc2)C[C@@H]2OC(=O)N(C(=O)OCc3cncs3)[C@H]2Cc2ccccc2)C1=O ZINC000077287144 553658741 /nfs/dbraw/zinc/65/87/41/553658741.db2.gz LCTIJBMKZTVMSG-ZCLKUGBOSA-N 0 0 576.675 4.790 10 0 in-vitro KJAERN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000077291305 553659084 /nfs/dbraw/zinc/65/90/84/553659084.db2.gz IFCAMEQHKHEHBS-PXPWAULYSA-N 0 0 534.605 4.594 10 0 in-vitro KJAERN CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 ZINC000077291307 553659067 /nfs/dbraw/zinc/65/90/67/553659067.db2.gz IFCAMEQHKHEHBS-SAEUYMBFSA-N 0 0 534.605 4.594 10 0 in-vitro KJAERN O=c1[nH]c2ccccc2n1CCCn1c2cc(Cl)ccc2n(C2CCN(CCCn3c(=O)[nH]c4ccccc43)CC2)c1=O ZINC000077291776 553659335 /nfs/dbraw/zinc/65/93/35/553659335.db2.gz QZRDKWXEBGWBLP-UHFFFAOYSA-N 0 0 600.123 4.560 10 0 in-vitro KJAERN O=c1[nH]c2ccccc2n1CCCn1c2ccccc2n(CCCN2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)c1=O ZINC000077291784 553659386 /nfs/dbraw/zinc/65/93/86/553659386.db2.gz RGMCTMMMTSTPET-UHFFFAOYSA-N 0 0 600.123 4.560 10 0 in-vitro KJAERN Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@H](OC(=O)c4ccccc4)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)ccc12 ZINC000077311377 553662318 /nfs/dbraw/zinc/66/23/18/553662318.db2.gz KXVPDOLKGWIEPE-GCQONFEASA-N 0 0 650.636 4.874 10 0 in-vitro KJAERN Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](O)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)ccc12 ZINC000077311379 553662316 /nfs/dbraw/zinc/66/23/16/553662316.db2.gz HXIAWNZLIFDIBM-GCQONFEASA-N 0 0 650.636 4.874 10 0 in-vitro KJAERN COC(=O)[C@H]1O[C@@H](OC(=O)N(C)[C@H]2CC[C@@H](c3ccc(Cl)c(Cl)c3)c3ccccc32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077313017 553664257 /nfs/dbraw/zinc/66/42/57/553664257.db2.gz POOYLQFYHIDOKK-LEJCSSLFSA-N 0 0 666.507 4.722 10 0 in-vitro KJAERN CO[C@]1(C)O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1 ZINC000077319651 553665062 /nfs/dbraw/zinc/66/50/62/553665062.db2.gz SCDVHQXHQOSKCS-QMHDMOIISA-N 0 0 506.595 4.834 10 0 in-vitro KJAERN CO[C@@]1(C)O[C@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1 ZINC000077319655 553665144 /nfs/dbraw/zinc/66/51/44/553665144.db2.gz SCDVHQXHQOSKCS-URNDJICFSA-N 0 0 506.595 4.834 10 0 in-vitro KJAERN O=C(OC[C@H]1O[C@@H](O)[C@H](OC(=O)c2ccc(Cl)cc2)[C@H]1OC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000077319690 553665151 /nfs/dbraw/zinc/66/51/51/553665151.db2.gz DOQACGDURGTKPI-UXGLMHHASA-N 0 0 565.789 4.972 10 0 in-vitro KJAERN CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C ZINC000084670401 553677836 /nfs/dbraw/zinc/67/78/36/553677836.db2.gz CPVAKQVYNLPUBL-MSLCHGNTSA-N 0 0 592.858 4.820 10 0 biogenic KJAERN COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc2c1O[C@@H](c1ccc(O)c(OC)c1)[C@H]2C(=O)NCCc1ccc(O)cc1 ZINC000085541163 553683170 /nfs/dbraw/zinc/68/31/70/553683170.db2.gz DROXVBRNXCRUHP-WUVWWEHLSA-N 0 0 624.690 4.769 10 0 endogenous,in-man KJAERN CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H]([C@@H](C)CC)NC(=O)c2csc(n2)[C@@H](C(C)C)NC(=O)[C@H]2N=C1O[C@@H]2C ZINC000085546598 562753208 /nfs/dbraw/zinc/75/32/08/562753208.db2.gz QBRRPBPLIGDANJ-AXCFFLBZSA-N 0 0 756.996 4.601 10 0 in-vitro KJAERN CO/C1=C/C(C)=C\[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C\C=C/[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O ZINC000085628970 553685448 /nfs/dbraw/zinc/68/54/48/553685448.db2.gz XDHNQDDQEHDUTM-ROZMNZCYSA-N 0 0 622.840 4.693 10 0 KJAERN COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc2c1O[C@H](c1ccc(O)c(OC)c1)[C@@H]2C(=O)NCCc1ccc(O)cc1 ZINC000085826835 553686774 /nfs/dbraw/zinc/68/67/74/553686774.db2.gz DROXVBRNXCRUHP-RVCFWTDHSA-N 0 0 624.690 4.769 10 0 endogenous,in-man KJAERN COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc2c1O[C@H](c1ccc(O)c(OC)c1)[C@H]2C(=O)NCCc1ccc(O)cc1 ZINC000085826837 553686791 /nfs/dbraw/zinc/68/67/91/553686791.db2.gz DROXVBRNXCRUHP-XALRPAEYSA-N 0 0 624.690 4.769 10 0 endogenous,in-man KJAERN COC(=O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CC[C@@H](OC(C)=O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000094303112 553695511 /nfs/dbraw/zinc/69/55/11/553695511.db2.gz NZXOBPVQKQLFNG-DDDXWAHESA-N 0 0 767.731 4.825 10 0 in-vitro KJAERN CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000094313228 553697177 /nfs/dbraw/zinc/69/71/77/553697177.db2.gz MGYSOGKBNZIUDZ-WZJFYCJDSA-N 0 0 764.821 4.587 10 0 in-vitro KJAERN CC[C@H](C)[C@@H]1NC(=O)c2csc(n2)[C@@H](C)NC(=O)[C@H]2N=C(O[C@@H]2C)[C@H](CC(C)C)NC(=O)c2csc(n2)[C@@H](Cc2ccccc2)NC(=O)[C@H]2N=C1O[C@@H]2C ZINC000095540419 562755741 /nfs/dbraw/zinc/75/57/41/562755741.db2.gz FDAPKNJHIHKHDM-XGKKPBRYSA-N 0 0 776.986 4.551 10 0 in-vitro KJAERN C[NH2+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-] ZINC000095543386 562757194 /nfs/dbraw/zinc/75/71/94/562757194.db2.gz SKPGKNUUUCJGTA-ZDUSSCGKSA-N 0 0 790.899 4.818 10 0 KJAERN C[NH2+][C@H](Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)[O-] ZINC000095543387 562757200 /nfs/dbraw/zinc/75/72/00/562757200.db2.gz SKPGKNUUUCJGTA-CYBMUJFWSA-N 0 0 790.899 4.818 10 0 KJAERN CS(=O)(=O)CC(=O)NCCn1ccc2ncnc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)c21 ZINC000095560402 562763002 /nfs/dbraw/zinc/76/30/02/562763002.db2.gz XZFMZWHIYIWGAL-UHFFFAOYSA-N 0 0 567.977 4.800 10 0 KJAERN O=C(NCCCNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1Br)c1cccs1 ZINC000095562499 562763714 /nfs/dbraw/zinc/76/37/14/562763714.db2.gz DLUFUVCAUGKHRL-UHFFFAOYSA-N 0 0 544.479 4.904 10 0 KJAERN CC[C@H](C)[C@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000095568981 562767056 /nfs/dbraw/zinc/76/70/56/562767056.db2.gz ZXMXAOYWSLZLQM-MDBQKXLBSA-N 0 0 548.728 4.781 10 0 KJAERN CC[C@H](C)[C@@H](NC(=O)[C@@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000095568983 562767063 /nfs/dbraw/zinc/76/70/63/562767063.db2.gz ZXMXAOYWSLZLQM-QBMXVRPASA-N 0 0 548.728 4.781 10 0 KJAERN COc1cc(/C=C(\Oc2ccc(/C=C/C(=O)NCCc3ccc(O)cc3)cc2OC)C(=O)NCCc2ccc(O)cc2)ccc1O ZINC000095627941 553706384 /nfs/dbraw/zinc/70/63/84/553706384.db2.gz JCUQMHMUDDMCSX-AADBSILNSA-N 0 0 624.690 4.972 10 0 biogenic,in-vitro KJAERN CC1=CC2(C)[C@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]12 ZINC000095719266 553709790 /nfs/dbraw/zinc/70/97/90/553709790.db2.gz WTEFPNPOXRWSGL-PSTYTLODSA-N 0 0 594.464 4.991 10 0 KJAERN CC1=CC2(C)[C@@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]12 ZINC000095719267 553709792 /nfs/dbraw/zinc/70/97/92/553709792.db2.gz WTEFPNPOXRWSGL-WXYNUNEGSA-N 0 0 594.464 4.991 10 0 KJAERN CC1=CC2(C)[C@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@@H]3C1[C@@H]1C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]12 ZINC000095719268 553709823 /nfs/dbraw/zinc/70/98/23/553709823.db2.gz WTEFPNPOXRWSGL-CKIMKJIWSA-N 0 0 594.464 4.991 10 0 KJAERN CC1=CC2(C)[C@@H]3C(=O)N(c4ccc(OC(F)(F)F)cc4)C(=O)[C@H]3C1[C@H]1C(=O)N(c3ccc(OC(F)(F)F)cc3)C(=O)[C@@H]12 ZINC000095719269 553709783 /nfs/dbraw/zinc/70/97/83/553709783.db2.gz WTEFPNPOXRWSGL-JRDNIAHHSA-N 0 0 594.464 4.991 10 0 KJAERN COC(=O)C1=CC2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12 ZINC000095719282 553709810 /nfs/dbraw/zinc/70/98/10/553709810.db2.gz CUSFSKLSFYWAJD-OJQMVGMISA-N 0 0 594.234 4.571 10 0 KJAERN COC(=O)C1=CC2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3C1[C@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]12 ZINC000095719283 553709803 /nfs/dbraw/zinc/70/98/03/553709803.db2.gz CUSFSKLSFYWAJD-RQYPZELOSA-N 0 0 594.234 4.571 10 0 KJAERN COC(=O)C1=CC2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3C1[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@@H]12 ZINC000095719284 553709794 /nfs/dbraw/zinc/70/97/94/553709794.db2.gz CUSFSKLSFYWAJD-WJHACHTNSA-N 0 0 594.234 4.571 10 0 KJAERN COC(=O)C1=CC2[C@H]3C(=O)N(c4cc(Cl)cc(Cl)c4)C(=O)[C@@H]3C1[C@@H]1C(=O)N(c3cc(Cl)cc(Cl)c3)C(=O)[C@H]12 ZINC000095719285 553709798 /nfs/dbraw/zinc/70/97/98/553709798.db2.gz CUSFSKLSFYWAJD-ZQPBWQKYSA-N 0 0 594.234 4.571 10 0 KJAERN CO/C1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C\[C@H](OC)[C@@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O ZINC000095862786 553714201 /nfs/dbraw/zinc/71/42/01/553714201.db2.gz XDHNQDDQEHDUTM-OHVCEPTPSA-N 0 0 622.840 4.693 10 0 in-vitro KJAERN COc1cc(O)c2c(c1)O[C@H](c1ccc(O)cc1)[C@H]([C@@H]1C(=O)c3c(O)cc(O)cc3O[C@@H]1c1ccc(O)cc1)C2=O ZINC000095913548 553715038 /nfs/dbraw/zinc/71/50/38/553715038.db2.gz FXONQUVLAQIZDG-GERHYJQASA-N 0 0 556.523 4.789 10 0 biogenic,in-vitro KJAERN CC(=O)O[C@@H](CC1COC(=O)C1=O)[C@]1(C)[C@H]2CCC=C(C)[C@]2(C)[C@@H](OC(=O)c2cccnc2)[C@H](OC(=O)c2ccccc2)[C@]1(C)O ZINC000096023696 553723416 /nfs/dbraw/zinc/72/34/16/553723416.db2.gz PMRCLNAMSQXGTL-MJSWBYPNSA-N 0 0 633.694 4.657 10 0 biogenic KJAERN COC(C)(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@@]45OC[C@]3(CC[C@]12C)[C@@H]4CC[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)C5(C)C ZINC000096023788 518037293 /nfs/dbraw/zinc/03/72/93/518037293.db2.gz MQGABSJZVJOSCX-JFMWXBCMSA-N 0 0 632.879 4.773 10 0 biogenic KJAERN CC(=O)O[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)[C@H]3[C@@H](OC[C@@]31C)[C@@H](O)[C@@]1(C)C3=CC[C@@H](c4ccoc4)[C@]3(C)CC[C@@H]12 ZINC000096085750 290685560 /nfs/dbraw/zinc/68/55/60/290685560.db2.gz WGBLBVXSYGYVPN-VQDQNZKNSA-N 0 0 512.643 4.785 10 0 biogenic,in-vitro KJAERN CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(C=Cc3ccccc32)CC1 ZINC000096284601 562795207 /nfs/dbraw/zinc/79/52/07/562795207.db2.gz DCUDDCGUKZLQLN-MCOVPRHSSA-N 0 0 546.712 4.862 10 0 KJAERN COc1ccc([C@@]2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)c3ccccc3NC2=O)cc1 ZINC000096937478 562804236 /nfs/dbraw/zinc/80/42/36/562804236.db2.gz GBDYEVIVDCFIHW-HKBQPEDESA-N 0 0 500.639 4.990 10 0 KJAERN COc1ccc([C@]2(c3cc(C(C)(C)C)ccc3OCCN3CCOCC3)c3ccccc3NC2=O)cc1 ZINC000096937479 562804264 /nfs/dbraw/zinc/80/42/64/562804264.db2.gz GBDYEVIVDCFIHW-WJOKGBTCSA-N 0 0 500.639 4.990 10 0 KJAERN CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccccc4Cl)nc3c2)c1F ZINC000096937590 562804290 /nfs/dbraw/zinc/80/42/90/562804290.db2.gz LYHREBSMJYKING-UHFFFAOYSA-N 0 0 505.934 4.961 10 0 KJAERN CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(F)c(F)c4)nc3c2)c1F ZINC000096937592 562804288 /nfs/dbraw/zinc/80/42/88/562804288.db2.gz VAOXRZSJXYKAON-UHFFFAOYSA-N 0 0 507.469 4.585 10 0 KJAERN CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4cccc(Cl)c4)nc3c2)c1F ZINC000096937596 562804309 /nfs/dbraw/zinc/80/43/09/562804309.db2.gz KXJWYIDDHLEUGT-UHFFFAOYSA-N 0 0 505.934 4.961 10 0 KJAERN CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(Cl)cc4)nc3c2)c1F ZINC000096937598 562804299 /nfs/dbraw/zinc/80/42/99/562804299.db2.gz WAHIGHXXDPPBIF-UHFFFAOYSA-N 0 0 505.934 4.961 10 0 KJAERN C=C/C=C\C(=C/C)[C@@]([NH2+]CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)[O-])(c1ccccc1)c1ccc(OC)cc1 ZINC000097945830 553774878 /nfs/dbraw/zinc/77/48/78/553774878.db2.gz HTIOQXZQECJMPN-PGADVURDSA-N 0 0 729.908 4.824 10 0 KJAERN C=C/C=C\C(=C/C)[C@]([NH2+]CCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)[O-])(c1ccccc1)c1ccc(OC)cc1 ZINC000097945832 553774909 /nfs/dbraw/zinc/77/49/09/553774909.db2.gz HTIOQXZQECJMPN-GZAMPTRESA-N 0 0 729.908 4.824 10 0 KJAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000097986799 554025777 /nfs/dbraw/zinc/02/57/77/554025777.db2.gz UTKDMMYQGSNFLT-UHFFFAOYSA-N 0 0 578.570 4.532 10 0 KJAERN Cc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCOCC2)C(=O)CS[C@H]3c2ccc(F)cc2F)c1 ZINC000098010982 554076402 /nfs/dbraw/zinc/07/64/02/554076402.db2.gz QSERTQQIANRLTR-SANMLTNESA-N 0 0 554.663 4.784 10 0 KJAERN Cc1cccc(-n2nc(C(C)(C)C)c3c2N(CC(=O)N2CCOCC2)C(=O)CS[C@@H]3c2ccc(F)cc2F)c1 ZINC000098010983 554076354 /nfs/dbraw/zinc/07/63/54/554076354.db2.gz QSERTQQIANRLTR-AREMUKBSSA-N 0 0 554.663 4.784 10 0 KJAERN O=C(NCCN1CCOCC1)c1ccc(Nc2c(Oc3ccc4c(c3)CCC4)cnn(-c3cccc(Cl)c3)c2=O)cc1 ZINC000098015510 554100267 /nfs/dbraw/zinc/10/02/67/554100267.db2.gz CVBZTGZLZIZBIS-UHFFFAOYSA-N 0 0 586.092 4.973 10 0 KJAERN COCCCN(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccccc1)S(=O)(=O)c1ccc(F)cc1 ZINC000098017642 554109366 /nfs/dbraw/zinc/10/93/66/554109366.db2.gz KOXMMGBFOQEGEA-UHFFFAOYSA-N 0 0 537.657 4.606 10 0 KJAERN Cc1ccc(CN(Cc2ccccc2)C(=O)CN(CCN2CCOCC2)C(=O)c2cc(Cl)cc(Cl)c2)o1 ZINC000098017697 554109710 /nfs/dbraw/zinc/10/97/10/554109710.db2.gz KUBOLTZDEROOPK-UHFFFAOYSA-N 0 0 544.479 4.898 10 0 KJAERN CC[C@@H](C)N(Cc1cccn1Cc1cccc(OC)c1)C(=O)CN(CCCOC)C(=O)COCc1ccccc1 ZINC000098017779 554110307 /nfs/dbraw/zinc/11/03/07/554110307.db2.gz OSVUEEYYKXHRNG-AREMUKBSSA-N 0 0 549.712 4.754 10 0 KJAERN CC[C@H](C)N(Cc1cccn1Cc1cccc(OC)c1)C(=O)CN(CCCOC)C(=O)COCc1ccccc1 ZINC000098017780 554110284 /nfs/dbraw/zinc/11/02/84/554110284.db2.gz OSVUEEYYKXHRNG-SANMLTNESA-N 0 0 549.712 4.754 10 0 KJAERN COCCCN(CC(=O)N(Cc1ccc(F)cc1)Cc1coc2ccccc2c1=O)C(=O)COCc1ccccc1 ZINC000098020051 554116137 /nfs/dbraw/zinc/11/61/37/554116137.db2.gz JKSMRIUJURENRU-UHFFFAOYSA-N 0 0 560.622 4.543 10 0 KJAERN CO/C1=C/C(C)=C/[C@@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C=C\[C@H](OC)[C@H]([C@@H](C)[C@@H](O)[C@H](C)[C@@]2(O)C[C@@H](O)[C@H](C)[C@@H](C(C)C)O2)OC1=O ZINC000098052513 554175742 /nfs/dbraw/zinc/17/57/42/554175742.db2.gz XDHNQDDQEHDUTM-WJVNSIGISA-N 0 0 622.840 4.693 10 0 in-vitro KJAERN Cc1c(Br)c(=O)n(C[C@@H](NC(=O)OC(C)(C)C)c2ccccc2)c(=O)n1Cc1c(F)cccc1F ZINC000100031199 554185712 /nfs/dbraw/zinc/18/57/12/554185712.db2.gz ZIIJMTVOPPMHDE-HXUWFJFHSA-N 0 0 550.400 4.673 10 0 KJAERN CC1=C(C(=O)OCc2ccncc2)C(C2=C(C)SCCS2)C(C(=O)OCc2ccncc2)=C(C)N1 ZINC000100243669 562806875 /nfs/dbraw/zinc/80/68/75/562806875.db2.gz WKCXIRURXIDOND-UHFFFAOYSA-N 0 0 509.653 4.742 10 0 in-vitro KJAERN O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC(=O)Nc2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000100495592 554404394 /nfs/dbraw/zinc/40/43/94/554404394.db2.gz BWNMIPOSVMOFMA-AREMUKBSSA-N 0 0 568.493 4.808 10 0 KJAERN O=C(c1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CC(=O)Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000100495595 554404334 /nfs/dbraw/zinc/40/43/34/554404334.db2.gz BWNMIPOSVMOFMA-SANMLTNESA-N 0 0 568.493 4.808 10 0 KJAERN CC1=C[C@]23C(=O)[C@@H](C=C(COC(=O)c4ccccc4)[C@@H](O)[C@]2(O)[C@H]1OC(=O)c1ccccc1)[C@H]1[C@@H](C[C@H]3C)C1(C)C ZINC000100901395 560052614 /nfs/dbraw/zinc/05/26/14/560052614.db2.gz GIMKEHNOTHXONN-NXBFFCPZSA-N 0 0 556.655 4.545 10 0 biogenic,in-vitro KJAERN COCCCN1C(=O)c2cccc(N3CCC[C@H](C(=O)N(CCc4ccccc4)Cc4ccccc4)C3)c2C1=O ZINC000100915309 554519701 /nfs/dbraw/zinc/51/97/01/554519701.db2.gz ZWAPCZCIRVWATN-MHZLTWQESA-N 0 0 539.676 4.807 10 0 KJAERN COCCCN1C(=O)c2cccc(N3CCC[C@@H](C(=O)N(CCc4ccccc4)Cc4ccccc4)C3)c2C1=O ZINC000100915310 554519706 /nfs/dbraw/zinc/51/97/06/554519706.db2.gz ZWAPCZCIRVWATN-HHHXNRCGSA-N 0 0 539.676 4.807 10 0 KJAERN Cc1ccc(C)c(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(Cl)cc3)CC2)c1 ZINC000101023254 554562402 /nfs/dbraw/zinc/56/24/02/554562402.db2.gz MEBSHUUMZAPOJQ-UHFFFAOYSA-N 0 0 555.082 4.644 10 0 KJAERN Cc1ccc(Cl)cc1N1CCN(C(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCc2ccccc2)CC1 ZINC000101023879 554562958 /nfs/dbraw/zinc/56/29/58/554562958.db2.gz JUDLIKSWCHKWGS-UHFFFAOYSA-N 0 0 555.082 4.530 10 0 KJAERN CCN(CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)c1cccc(C)c1 ZINC000101036634 554565822 /nfs/dbraw/zinc/56/58/22/554565822.db2.gz FZIYULBJPACGFJ-UHFFFAOYSA-N 0 0 540.643 4.505 10 0 KJAERN Cc1ccc(Cn2c3nnc(CCC(=O)NCCOc4cccc(C(F)(F)F)c4)n3c3ccccc3c2=O)cc1 ZINC000101038039 554566975 /nfs/dbraw/zinc/56/69/75/554566975.db2.gz ALJZXZXVZLYFJX-UHFFFAOYSA-N 0 0 549.553 4.548 10 0 KJAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)NCCOc1cccc(C(F)(F)F)c1 ZINC000101038098 554567005 /nfs/dbraw/zinc/56/70/05/554567005.db2.gz YSOIANCUTAXJHK-UHFFFAOYSA-N 0 0 569.971 4.893 10 0 KJAERN Cc1ccc(C(=O)NCc2ccc3c(c2)OCO3)c(C2CCN(C(=O)c3cccc(Br)c3)CC2)n1 ZINC000101098404 554585108 /nfs/dbraw/zinc/58/51/08/554585108.db2.gz WBIIGJHYXHUVLC-UHFFFAOYSA-N 0 0 536.426 4.831 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3cccc(C(F)(F)F)c3)c21 ZINC000101265534 554698315 /nfs/dbraw/zinc/69/83/15/554698315.db2.gz BDAVWQGFNLXTJM-UHFFFAOYSA-N 0 0 533.366 4.570 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccccc3C(F)(F)F)c21 ZINC000101265689 554698336 /nfs/dbraw/zinc/69/83/36/554698336.db2.gz LUMZTYCRIMIKOF-UHFFFAOYSA-N 0 0 533.366 4.570 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NC(c3ccccc3)c3ccccc3)c21 ZINC000101265739 554698360 /nfs/dbraw/zinc/69/83/60/554698360.db2.gz NMIYPEAXJTXCOP-UHFFFAOYSA-N 0 0 555.494 4.818 10 0 KJAERN Cc1cc(N2CCC(C)CC2)nc2ccc(NC(=O)CCC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc12 ZINC000101314075 554722407 /nfs/dbraw/zinc/72/24/07/554722407.db2.gz UTHMUSXXPMOPCA-UHFFFAOYSA-N 0 0 557.695 4.571 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(Br)c(C)c4)C3)c21 ZINC000101328432 554729746 /nfs/dbraw/zinc/72/97/46/554729746.db2.gz PMJYBNVMCDXRAR-KRWDZBQOSA-N 0 0 613.372 4.859 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccc(Br)c(C)c4)C3)c21 ZINC000101328436 554729689 /nfs/dbraw/zinc/72/96/89/554729689.db2.gz PMJYBNVMCDXRAR-QGZVFWFLSA-N 0 0 613.372 4.859 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4c(C)cccc4CC)C3)c21 ZINC000101328654 554729731 /nfs/dbraw/zinc/72/97/31/554729731.db2.gz WKXOYWXPIFSIPU-HXUWFJFHSA-N 0 0 562.530 4.658 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4c(C)cccc4CC)C3)c21 ZINC000101328657 554729923 /nfs/dbraw/zinc/72/99/23/554729923.db2.gz WKXOYWXPIFSIPU-FQEVSTJZSA-N 0 0 562.530 4.658 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(C(F)(F)F)cc4)C3)c21 ZINC000101328701 554729942 /nfs/dbraw/zinc/72/99/42/554729942.db2.gz IDZASHBKNMRAQP-INIZCTEOSA-N 0 0 588.446 4.806 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccc(C(F)(F)F)cc4)C3)c21 ZINC000101328706 554729945 /nfs/dbraw/zinc/72/99/45/554729945.db2.gz IDZASHBKNMRAQP-MRXNPFEDSA-N 0 0 588.446 4.806 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(F)cc4Cl)C3)c21 ZINC000101328778 554729912 /nfs/dbraw/zinc/72/99/12/554729912.db2.gz MBJWDGWFYSJKNB-HNNXBMFYSA-N 0 0 572.884 4.580 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccc(F)cc4Cl)C3)c21 ZINC000101328782 554729925 /nfs/dbraw/zinc/72/99/25/554729925.db2.gz MBJWDGWFYSJKNB-OAHLLOKOSA-N 0 0 572.884 4.580 10 0 KJAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)Nc1cccc(C(F)(F)F)c1 ZINC000101354633 554739423 /nfs/dbraw/zinc/73/94/23/554739423.db2.gz PCAAMOWKXHEJIX-UHFFFAOYSA-N 0 0 545.377 4.570 10 0 KJAERN Cc1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c(Br)c1 ZINC000101354716 554739396 /nfs/dbraw/zinc/73/93/96/554739396.db2.gz IUTUVNSZCBTJEU-UHFFFAOYSA-N 0 0 570.303 4.622 10 0 KJAERN Cc1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c(Cl)c1 ZINC000101354720 554739401 /nfs/dbraw/zinc/73/94/01/554739401.db2.gz JEELKXZTVCEPDE-UHFFFAOYSA-N 0 0 525.852 4.513 10 0 KJAERN CCc1cccc(CC)c1NC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000101354733 554739426 /nfs/dbraw/zinc/73/94/26/554739426.db2.gz YQBFEARUOLAHIT-UHFFFAOYSA-N 0 0 533.488 4.676 10 0 KJAERN Cc1cc(Br)ccc1NC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000101354781 554739578 /nfs/dbraw/zinc/73/95/78/554739578.db2.gz DCOBRSWVRYMTNV-UHFFFAOYSA-N 0 0 570.303 4.622 10 0 KJAERN CCN(C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)c1ccc(C)c(C)c1 ZINC000101354818 554739610 /nfs/dbraw/zinc/73/96/10/554739610.db2.gz IETMKLBVEYOTOE-UHFFFAOYSA-N 0 0 533.488 4.582 10 0 KJAERN COc1cc(C(=O)N/C(=C\c2cn(C)c3ccccc23)C(=O)NCCc2c[nH]c3cc(F)ccc23)cc(OC)c1OC ZINC000101382087 554748771 /nfs/dbraw/zinc/74/87/71/554748771.db2.gz XLFLRMZSPYTZCA-ZMFRSBBQSA-N 0 0 570.621 4.954 10 0 KJAERN COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@@H](OC(=O)C=C(C)C)C[C@H]3O ZINC000101387786 291866505 /nfs/dbraw/zinc/86/65/05/291866505.db2.gz BGHFPZJLGAYVQC-QJBQBLRASA-N 0 0 554.680 4.720 10 0 biogenic KJAERN COc1ccc([C@@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/C=C/c4ccccc4)c(=O)n32)cc1OC ZINC000101388935 554753639 /nfs/dbraw/zinc/75/36/39/554753639.db2.gz CZELDUHVOIDZEZ-RCLXWNRRSA-N 0 0 551.668 4.865 10 0 KJAERN O=C(Cn1nnc2ccccc21)N(Cc1ccc(F)cc1)[C@H](C(=O)Nc1ccc(N2CCOCC2)cc1)c1cccc(F)c1 ZINC000101391400 554754957 /nfs/dbraw/zinc/75/49/57/554754957.db2.gz GVLASVUMZZBNTM-YTTGMZPUSA-N 0 0 596.638 4.955 10 0 KJAERN O=C(Cn1nnc2ccccc21)N(Cc1ccc(F)cc1)[C@@H](C(=O)Nc1ccc(N2CCOCC2)cc1)c1cccc(F)c1 ZINC000101391401 554754910 /nfs/dbraw/zinc/75/49/10/554754910.db2.gz GVLASVUMZZBNTM-JGCGQSQUSA-N 0 0 596.638 4.955 10 0 KJAERN CC[C@@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccno1)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000101426918 554768908 /nfs/dbraw/zinc/76/89/08/554768908.db2.gz ZXMXAOYWSLZLQM-ZEZZXZOMSA-N 0 0 548.728 4.781 10 0 KJAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CC=C(c4c(C)n(CC(=O)N5CCCC5)c5ccccc54)CC3)c21 ZINC000101480864 554783722 /nfs/dbraw/zinc/78/37/22/554783722.db2.gz GSMZLUSWIXBPOL-UHFFFAOYSA-N 0 0 625.589 4.722 10 0 KJAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(c4nnc(-c5ccc(C)cc5)o4)CC3)c21 ZINC000101481239 554784238 /nfs/dbraw/zinc/78/42/38/554784238.db2.gz LEIRYZHSFAGEKQ-UHFFFAOYSA-N 0 0 559.486 4.675 10 0 KJAERN CCN(CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(C)cc1)c1cccc(C)c1 ZINC000101531194 554794694 /nfs/dbraw/zinc/79/46/94/554794694.db2.gz VYCLTXCLGNRFTO-UHFFFAOYSA-N 0 0 536.680 4.675 10 0 KJAERN Cc1cccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(Cl)cc3)C[C@@H]2C)c1 ZINC000101532032 554794724 /nfs/dbraw/zinc/79/47/24/554794724.db2.gz WRKTYIMYPGDWFD-QFIPXVFZSA-N 0 0 555.082 4.724 10 0 KJAERN Cc1cccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(Cl)cc3)C[C@H]2C)c1 ZINC000101532043 554794726 /nfs/dbraw/zinc/79/47/26/554794726.db2.gz WRKTYIMYPGDWFD-JOCHJYFZSA-N 0 0 555.082 4.724 10 0 KJAERN Cc1ccc(C)c(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccccc3Cl)CC2)c1 ZINC000101532466 554795059 /nfs/dbraw/zinc/79/50/59/554795059.db2.gz GOBQEKOJSJEXGB-UHFFFAOYSA-N 0 0 555.082 4.644 10 0 KJAERN Cc1cccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccccc3Cl)CC2)c1C ZINC000101532483 554795046 /nfs/dbraw/zinc/79/50/46/554795046.db2.gz QSVDTQIKBSZYRY-UHFFFAOYSA-N 0 0 555.082 4.644 10 0 KJAERN Cc1cccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccccc3Cl)C[C@@H]2C)c1 ZINC000101532488 554795012 /nfs/dbraw/zinc/79/50/12/554795012.db2.gz MQXZVCCLXVKHQP-QFIPXVFZSA-N 0 0 555.082 4.724 10 0 KJAERN Cc1cccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccccc3Cl)C[C@H]2C)c1 ZINC000101532495 554795062 /nfs/dbraw/zinc/79/50/62/554795062.db2.gz MQXZVCCLXVKHQP-JOCHJYFZSA-N 0 0 555.082 4.724 10 0 KJAERN O=C(NCCCN1CCOCC1)c1ccc2c(c1)nc(SCc1ccc(Cl)cc1)n(-c1ccc(F)cc1)c2=O ZINC000101662533 554822088 /nfs/dbraw/zinc/82/20/88/554822088.db2.gz YKXUYTNRBMNMGZ-UHFFFAOYSA-N 0 0 567.086 4.923 10 0 KJAERN O=C(NCc1nnc(-c2ccccc2)o1)[C@@H]1CCCN(c2cccc3c2C(=O)N(c2ccc(F)c(Cl)c2)C3=O)C1 ZINC000101777071 554837917 /nfs/dbraw/zinc/83/79/17/554837917.db2.gz XGGFUORYQVDLQQ-GOSISDBHSA-N 0 0 559.985 4.863 10 0 KJAERN O=C(NCc1nnc(-c2ccccc2)o1)[C@H]1CCCN(c2cccc3c2C(=O)N(c2ccc(F)c(Cl)c2)C3=O)C1 ZINC000101777076 554837932 /nfs/dbraw/zinc/83/79/32/554837932.db2.gz XGGFUORYQVDLQQ-SFHVURJKSA-N 0 0 559.985 4.863 10 0 KJAERN Cn1c(CN2C(=O)c3cccc(N4CCC[C@H](C(=O)NCCc5cccc(Cl)c5)C4)c3C2=O)nc2ccccc21 ZINC000101794697 554839182 /nfs/dbraw/zinc/83/91/82/554839182.db2.gz YOPSVDMYXLZXMK-NRFANRHFSA-N 0 0 556.066 4.598 10 0 KJAERN Cn1c(CN2C(=O)c3cccc(N4CCC[C@@H](C(=O)NCCc5cccc(Cl)c5)C4)c3C2=O)nc2ccccc21 ZINC000101794702 554839233 /nfs/dbraw/zinc/83/92/33/554839233.db2.gz YOPSVDMYXLZXMK-OAQYLSRUSA-N 0 0 556.066 4.598 10 0 KJAERN O=C(C1CCN(c2cccc3c2C(=O)N(Cc2ccccn2)C3=O)CC1)N1CCC(O)(c2cccc(C(F)(F)F)c2)CC1 ZINC000101953868 554852993 /nfs/dbraw/zinc/85/29/93/554852993.db2.gz AFXTVJWAQHBVHF-UHFFFAOYSA-N 0 0 592.618 4.623 10 0 KJAERN COC(=O)c1c(NC(=O)c2cccnc2)c2cc(NCc3ccc4c(c3)OCO4)cnc2n1Cc1ccccc1 ZINC000101993575 554864200 /nfs/dbraw/zinc/86/42/00/554864200.db2.gz QOEANGSKENFILC-UHFFFAOYSA-N 0 0 535.560 4.859 10 0 KJAERN O=C(CN1CCN(C(=O)c2csc(Nc3cccc(Cl)c3)n2)CC1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102155411 554889886 /nfs/dbraw/zinc/88/98/86/554889886.db2.gz BYLLWYBSFLTQIL-UHFFFAOYSA-N 0 0 593.075 4.666 10 0 KJAERN CCCNC(=O)c1ccc2c(c1)nc(SCC(=O)c1ccc(OCC)cc1)n(-c1cccc(OC)c1)c2=O ZINC000102177254 554892918 /nfs/dbraw/zinc/89/29/18/554892918.db2.gz XPJZIXYSJIGPJV-UHFFFAOYSA-N 0 0 531.634 4.908 10 0 KJAERN COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc(OC)c(OC)c3)cnc2n1C[C@@H]1CCCO1 ZINC000102199630 554895595 /nfs/dbraw/zinc/89/55/95/554895595.db2.gz XJAPMXQZOLBMNV-QFIPXVFZSA-N 0 0 544.608 4.884 10 0 KJAERN COC(=O)c1c(NC(=O)c2ccccc2)c2cc(NCc3ccc(OC)c(OC)c3)cnc2n1C[C@H]1CCCO1 ZINC000102199634 554895565 /nfs/dbraw/zinc/89/55/65/554895565.db2.gz XJAPMXQZOLBMNV-JOCHJYFZSA-N 0 0 544.608 4.884 10 0 KJAERN O=C(O[C@H]1OC[C@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000102315516 554911402 /nfs/dbraw/zinc/91/14/02/554911402.db2.gz YHLULIUXPPJCPL-JDONGJSOSA-N 0 0 566.562 4.877 10 0 KJAERN CN1OC[C@@H](S(=O)(=O)N2CCN(c3ccccc3F)CC2)[C@H]1c1cccc(Oc2ccc(Cl)cc2)c1 ZINC000102337043 554912933 /nfs/dbraw/zinc/91/29/33/554912933.db2.gz LDFOEUJOMZQZTI-CLJLJLNGSA-N 0 0 532.037 4.710 10 0 KJAERN CN1OC[C@@H](S(=O)(=O)N2CCN(c3ccccc3F)CC2)[C@@H]1c1cccc(Oc2ccc(Cl)cc2)c1 ZINC000102337046 554912860 /nfs/dbraw/zinc/91/28/60/554912860.db2.gz LDFOEUJOMZQZTI-FTJBHMTQSA-N 0 0 532.037 4.710 10 0 KJAERN CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(c3cccc4c3C(=O)N(Cc3cccc(C(F)(F)F)c3)C4=O)CC2)C1 ZINC000102410713 554923437 /nfs/dbraw/zinc/92/34/37/554923437.db2.gz GFGFJSVGFOMICN-OAQYLSRUSA-N 0 0 571.596 4.520 10 0 KJAERN CCOC(=O)[C@H]1CCCN(C(=O)C2CCN(c3cccc4c3C(=O)N(Cc3cccc(C(F)(F)F)c3)C4=O)CC2)C1 ZINC000102410714 554923334 /nfs/dbraw/zinc/92/33/34/554923334.db2.gz GFGFJSVGFOMICN-NRFANRHFSA-N 0 0 571.596 4.520 10 0 KJAERN CCOC(=O)c1nc2cc(Cl)c(Cl)cc2nc1N1CCCN(S(=O)(=O)c2ccc(CC)cc2)CC1 ZINC000102538909 554956465 /nfs/dbraw/zinc/95/64/65/554956465.db2.gz VSCHPQTWHVWYHT-UHFFFAOYSA-N 0 0 537.469 4.577 10 0 KJAERN CCN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)N3CCc4ccccc4C3)C2)[C@H](c2ccc(Cl)cc2)NC1=O ZINC000102647788 554993500 /nfs/dbraw/zinc/99/35/00/554993500.db2.gz TWERGJQNSWZGFE-WNJJXGMVSA-N 0 0 555.078 4.719 10 0 KJAERN CCN1C2=C(C(=O)N([C@@H](Cc3ccccc3)C(=O)N3CCc4ccccc4C3)C2)[C@@H](c2ccc(Cl)cc2)NC1=O ZINC000102647791 554993519 /nfs/dbraw/zinc/99/35/19/554993519.db2.gz TWERGJQNSWZGFE-LITSAYRRSA-N 0 0 555.078 4.719 10 0 KJAERN CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)N3CCc4ccccc4C3)C2)[C@H](c2ccc(Cl)cc2)NC1=O ZINC000102647793 554993521 /nfs/dbraw/zinc/99/35/21/554993521.db2.gz TWERGJQNSWZGFE-UHSQPCAPSA-N 0 0 555.078 4.719 10 0 KJAERN CCN1C2=C(C(=O)N([C@H](Cc3ccccc3)C(=O)N3CCc4ccccc4C3)C2)[C@@H](c2ccc(Cl)cc2)NC1=O ZINC000102647795 554993482 /nfs/dbraw/zinc/99/34/82/554993482.db2.gz TWERGJQNSWZGFE-GGXMVOPNSA-N 0 0 555.078 4.719 10 0 KJAERN COc1ccc(OC)c(CC(=O)N(Cc2ccco2)Cc2cc3cc4c(cc3nc2N2CCOCC2)CCC4)c1 ZINC000102706752 555015089 /nfs/dbraw/zinc/01/50/89/555015089.db2.gz PWTPEPJHQNJRTB-UHFFFAOYSA-N 0 0 541.648 4.942 10 0 KJAERN COc1ccc(C(=O)N[C@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c(OC)c1OC ZINC000102706990 555015132 /nfs/dbraw/zinc/01/51/32/555015132.db2.gz BYUYFPSUKFWFFA-JOCHJYFZSA-N 0 0 536.629 4.986 10 0 KJAERN COc1ccc(C(=O)N[C@@H](Cc2ccccc2)c2nnc(SCc3ccccc3F)n2C)c(OC)c1OC ZINC000102706994 555015104 /nfs/dbraw/zinc/01/51/04/555015104.db2.gz BYUYFPSUKFWFFA-QFIPXVFZSA-N 0 0 536.629 4.986 10 0 KJAERN CCSc1nnc(NC(=O)CSc2nnc(CNC(=O)Cc3ccccc3)n2-c2c(CC)cccc2CC)s1 ZINC000102760622 555052200 /nfs/dbraw/zinc/05/22/00/555052200.db2.gz WMVIUHYHAWYGRE-UHFFFAOYSA-N 0 0 581.793 4.945 10 0 KJAERN O=C(/C=C/c1ccccc1)Nc1cc(C(=O)Nc2ccncc2)ccc1N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000102770257 555057711 /nfs/dbraw/zinc/05/77/11/555057711.db2.gz RJMQCENCLKCZTQ-SWOIVMRESA-N 0 0 531.616 4.771 10 0 KJAERN CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4ccc(Cl)nc4)CC3)cc2)n(-c2ccccc2OC)n1 ZINC000103125142 555293238 /nfs/dbraw/zinc/29/32/38/555293238.db2.gz BRUKRHIYLHGPSH-UHFFFAOYSA-N 0 0 546.027 4.735 10 0 KJAERN COc1cccc(C(=O)N2[C@H](C(=O)NCc3ccccc3)COC23CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)c1 ZINC000103147926 555314525 /nfs/dbraw/zinc/31/45/25/555314525.db2.gz YWDMLLVEQICDPO-SANMLTNESA-N 0 0 582.484 4.792 10 0 KJAERN COc1cccc(C(=O)N2[C@@H](C(=O)NCc3ccccc3)COC23CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC3)c1 ZINC000103147929 555314462 /nfs/dbraw/zinc/31/44/62/555314462.db2.gz YWDMLLVEQICDPO-AREMUKBSSA-N 0 0 582.484 4.792 10 0 KJAERN COc1ccc(CCNC(=O)Cc2csc3nc(C)c(-c4cc(C)n(-c5cccc(C)c5C)n4)c(=O)n23)cc1OC ZINC000103169288 555324215 /nfs/dbraw/zinc/32/42/15/555324215.db2.gz QOVDLSOKZCWTGF-UHFFFAOYSA-N 0 0 571.703 4.761 10 0 KJAERN O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(S(=O)(=O)C(F)(F)C(F)F)cc1Cl ZINC000103186215 562815451 /nfs/dbraw/zinc/81/54/51/562815451.db2.gz NHUGEKRNOXDTRE-UHFFFAOYSA-N 0 0 509.211 4.865 10 0 KJAERN O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(S(=O)(=O)C(F)(F)C(F)F)c(Cl)c1Cl ZINC000103187774 562815519 /nfs/dbraw/zinc/81/55/19/562815519.db2.gz BVWWMQAVJZNCHD-UHFFFAOYSA-N 0 0 509.211 4.865 10 0 KJAERN CN1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)N4CCN(c5ccccc5Cl)CC4)cc3)n2)CC1 ZINC000103194212 555334298 /nfs/dbraw/zinc/33/42/98/555334298.db2.gz NUCWRYCOSWQZQH-UHFFFAOYSA-N 0 0 557.551 4.790 10 0 KJAERN Cc1cc(-c2c(C)nc3scc(CC(=O)N4CCN(c5ccccc5F)CC4)n3c2=O)nn1-c1ccc(C)cc1C ZINC000103315599 555358398 /nfs/dbraw/zinc/35/83/98/555358398.db2.gz BXILIFNJBBMZAF-UHFFFAOYSA-N 0 0 570.694 4.873 10 0 KJAERN COc1cccc(C(=O)Nc2ccc([C@H]3OC(=O)N(Cc4ccc(F)cc4)[C@H]3C(=O)NCc3cccnc3)cc2)c1 ZINC000103322719 555358642 /nfs/dbraw/zinc/35/86/42/555358642.db2.gz XANDUWLZNLTOPE-VSGBNLITSA-N 0 0 554.578 4.860 10 0 KJAERN COc1cccc(C(=O)Nc2ccc([C@@H]3OC(=O)N(Cc4ccc(F)cc4)[C@H]3C(=O)NCc3cccnc3)cc2)c1 ZINC000103322722 555358620 /nfs/dbraw/zinc/35/86/20/555358620.db2.gz XANDUWLZNLTOPE-IZLXSDGUSA-N 0 0 554.578 4.860 10 0 KJAERN COc1cccc(C(=O)Nc2ccc([C@H]3OC(=O)N(Cc4ccc(F)cc4)[C@@H]3C(=O)NCc3cccnc3)cc2)c1 ZINC000103322724 555358682 /nfs/dbraw/zinc/35/86/82/555358682.db2.gz XANDUWLZNLTOPE-WUFINQPMSA-N 0 0 554.578 4.860 10 0 KJAERN COc1cccc(C(=O)Nc2ccc([C@@H]3OC(=O)N(Cc4ccc(F)cc4)[C@@H]3C(=O)NCc3cccnc3)cc2)c1 ZINC000103322727 555358633 /nfs/dbraw/zinc/35/86/33/555358633.db2.gz XANDUWLZNLTOPE-NSOVKSMOSA-N 0 0 554.578 4.860 10 0 KJAERN Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CN3CCc4sccc4[C@H]3c3ccccc3C)C[C@H]2C)c(C)c1 ZINC000103356535 555363917 /nfs/dbraw/zinc/36/39/17/555363917.db2.gz LAISXMVECHXPAA-FUFSCUOVSA-N 0 0 551.778 4.851 10 0 KJAERN Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CN3CCc4sccc4[C@@H]3c3ccccc3C)C[C@H]2C)c(C)c1 ZINC000103356538 555363896 /nfs/dbraw/zinc/36/38/96/555363896.db2.gz LAISXMVECHXPAA-GIGWZHCTSA-N 0 0 551.778 4.851 10 0 KJAERN COc1ccc([C@@H]2CC(c3ccc(C)c(C)c3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccs2)cc1OC ZINC000103401997 555387920 /nfs/dbraw/zinc/38/79/20/555387920.db2.gz FMOHXKLMVIUTMY-MHZLTWQESA-N 0 0 590.746 4.534 10 0 KJAERN COc1ccc([C@H]2CC(c3ccc(C)c(C)c3)=NN2C(=O)CN(CCN2CCOCC2)C(=O)c2cccs2)cc1OC ZINC000103402000 555387882 /nfs/dbraw/zinc/38/78/82/555387882.db2.gz FMOHXKLMVIUTMY-HHHXNRCGSA-N 0 0 590.746 4.534 10 0 KJAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@@H]1c1cccs1 ZINC000103532152 555432537 /nfs/dbraw/zinc/43/25/37/555432537.db2.gz LRWHRJLXOISGCB-HVUZKSCUSA-N 0 0 581.513 4.768 10 0 KJAERN CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC)c(Br)c3)c(=O)n2[C@H]1c1cccs1 ZINC000103532157 555432491 /nfs/dbraw/zinc/43/24/91/555432491.db2.gz LRWHRJLXOISGCB-VNSJDZJPSA-N 0 0 581.513 4.768 10 0 KJAERN C[C@]12C(=O)N(c3cccc(N4C(=O)[C@H]5[C@@H](C4=O)C4c6ccccc6C5c5ccccc54)c3)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1 ZINC000103532572 555432955 /nfs/dbraw/zinc/43/29/55/555432955.db2.gz VFHSQPIGXBRZNU-GOTKUBFBSA-N 0 0 526.592 4.785 10 0 KJAERN C[C@@]12C(=O)N(c3cccc(N4C(=O)[C@H]5[C@@H](C4=O)C4c6ccccc6C5c5ccccc54)c3)C(=O)[C@H]1[C@H]1C=C[C@@H]2C1 ZINC000103532577 555432829 /nfs/dbraw/zinc/43/28/29/555432829.db2.gz VFHSQPIGXBRZNU-RQAKKRAJSA-N 0 0 526.592 4.785 10 0 KJAERN COc1ccc([C@H]2C(C(=O)Nc3ccccc3C)=C(C)N=c3s/c(=C/C=C/c4ccccc4)c(=O)n32)cc1OC ZINC000103544745 555440038 /nfs/dbraw/zinc/44/00/38/555440038.db2.gz CZELDUHVOIDZEZ-GTHKBIPASA-N 0 0 551.668 4.865 10 0 KJAERN COc1cc(C[NH2+]CCSc2nnnn2C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000103959285 571370419 /nfs/dbraw/zinc/37/04/19/571370419.db2.gz QFZQHLVLTCSCPH-UHFFFAOYSA-N 0 0 533.279 4.749 10 0 KJAERN CCOC(=O)c1c(N)/c(=C\c2ccc(C(C)C)cc2)c2n1C(=O)[C@@H](c1ccc(C(C)C)cc1)SC=2C(=O)OC ZINC000103976177 571370607 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