smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2c(cc1O)[C@@H](Cc1ccc(O)c(Oc3ccc(C[C@H]4c5cc(O)c(OC)cc5CCN4C)cc3)c1)N(C)CC2 ZINC000004096650 552436219 /nfs/dbraw/zinc/43/62/19/552436219.db2.gz FDABVSXGAMFQQH-XZWHSSHBSA-N 0 3 596.724 6.156 10 0 biogenic,in-vivo KKAEHN COc1ccc(/C=C/C(=O)N2CCC(Oc3ccc(CN(C)Cc4cc5ccccc5s4)cc3)CC2)cc1 ZINC000011814285 553343564 /nfs/dbraw/zinc/34/35/64/553343564.db2.gz RTXRZZYACGCJIS-LFIBNONCSA-N 0 3 526.702 6.625 10 0 KKAEHN Clc1ccc(CCNCc2ccc(-c3ccc(Br)cc3Br)o2)c(Cl)c1 ZINC000013723403 553486963 /nfs/dbraw/zinc/48/69/63/553486963.db2.gz NXIIZNIQSOMHHZ-UHFFFAOYSA-N 0 3 504.049 7.111 10 0 KKAEHN c1ccc(COC[C@H]2[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)CN2Cc2ccccc2)cc1 ZINC000072130355 553641508 /nfs/dbraw/zinc/64/15/08/553641508.db2.gz UMMMXEDKZOXSCP-HPVVNECPSA-N 0 3 613.798 7.844 10 0 in-vitro KKAEHN O[C@]12Cc3c4ccccc4[nH]c3[C@@H]3Oc4c5c(ccc4OCc4ccccc4)C[C@H]1N(CC1CC1)CC[C@]532 ZINC000027083570 561835658 /nfs/dbraw/zinc/83/56/58/561835658.db2.gz DHBKAQUJRFTZOM-OUDZLNJNSA-N 0 3 504.630 5.446 10 0 KKAEHN CCOc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000102556948 554964916 /nfs/dbraw/zinc/96/49/16/554964916.db2.gz WOXVQRSETBZSLD-UHFFFAOYSA-N 0 3 568.541 5.983 10 0 KKAEHN COc1ccccc1N1CCN([C@@H]2CCN(Cc3cccc(Cl)c3)C[C@@H]2CCC(=O)NC2CCCCCC2)CC1 ZINC000102612534 554982010 /nfs/dbraw/zinc/98/20/10/554982010.db2.gz PLJYLPMXUHKYDP-BHBYDHKZSA-N 0 3 567.218 5.981 10 0 KKAEHN CN(Cc1ccc(OCCN2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000102678525 555004815 /nfs/dbraw/zinc/00/48/15/555004815.db2.gz NXWIKIVGCVHVCY-UHFFFAOYSA-N 0 3 562.636 5.722 10 0 KKAEHN COc1cc2c(cc1O)[C@H](Cc1ccc(Oc3cc(C[C@H]4c5cc(O)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2 ZINC000008551980 560209401 /nfs/dbraw/zinc/20/94/01/560209401.db2.gz FDABVSXGAMFQQH-KYJUHHDHSA-N 0 3 596.724 6.156 10 0 in-vitro KKAEHN O=C(c1ccc(-c2cnc3c(c2)N(Cc2cc(F)ccc2F)CCN3)cc1)N1CCC[C@H]1CN1CCCC1 ZINC000043176689 562646639 /nfs/dbraw/zinc/64/66/39/562646639.db2.gz LKABTZYAIGODEL-SANMLTNESA-N 0 3 517.624 5.159 10 0 KKAEHN COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(O)c3c1[C@H](C2)N(C)CC3 ZINC000139836561 565199518 /nfs/dbraw/zinc/19/95/18/565199518.db2.gz UYNHKOIUEXICNQ-VMPREFPWSA-N 0 3 638.761 6.868 10 0 KKAEHN Cc1oc(-c2cccc(Cl)c2)nc1CN1CCC(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)CC1 ZINC000008614732 553102212 /nfs/dbraw/zinc/10/22/12/553102212.db2.gz BQCSWGGGZZTSDF-UHFFFAOYSA-N 0 3 570.565 5.497 10 0 KKAEHN COC(=O)[C@H]1O[C@@H](Oc2ccc(-c3sc4cc(O)ccc4c3C(=O)c3ccc(OCCN4CCCCC4)cc3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000094307144 553696617 /nfs/dbraw/zinc/69/66/17/553696617.db2.gz YOEQAMVJFMUTCG-VNHHXXGGSA-N 0 3 789.856 5.441 10 0 in-vitro KKAEHN Clc1cc(Br)ccc1-c1ccc(CNCCCSc2nnnn2-c2ccccc2)o1 ZINC000020875723 553701063 /nfs/dbraw/zinc/70/10/63/553701063.db2.gz RKDQIMHANHTGKH-UHFFFAOYSA-N 0 3 504.841 5.610 10 0 KKAEHN Clc1ccc(COc2ccc(CNCCSc3nnnn3-c3ccccc3)cc2Br)cc1 ZINC000102555754 554964367 /nfs/dbraw/zinc/96/43/67/554964367.db2.gz AKFDBQUPCGCROV-UHFFFAOYSA-N 0 3 530.879 5.539 10 0 KKAEHN COc1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1OC ZINC000028877233 561975914 /nfs/dbraw/zinc/97/59/14/561975914.db2.gz WKEBQZAUNGERGA-UHFFFAOYSA-N 0 3 595.696 5.826 10 0 KKAEHN COc1ccc(C[C@H]2c3cc(OC)c(OC)c(O)c3CCN2C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CCN2C)OCO4)cc1 ZINC000049823130 562687042 /nfs/dbraw/zinc/68/70/42/562687042.db2.gz FQGDAWBCXCLRFT-CONSDPRKSA-N 0 3 668.787 6.491 10 0 KKAEHN COc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)n3nc(-c4ccccc4)c(CN4CCN(C)CC4)c3n2C)cc1 ZINC000299833015 562886071 /nfs/dbraw/zinc/88/60/71/562886071.db2.gz UWWOUQIHCISZKT-UHFFFAOYSA-N 0 3 559.636 6.449 10 0 KKAEHN COc1ccc(NC(=O)C2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)C[C@H]3[C@H](c4c(C)[nH]c5ccccc54)C3(C)C)CCN(C)CC2)cc1 ZINC000150573816 571521449 /nfs/dbraw/zinc/52/14/49/571521449.db2.gz FWQOSJCBBKJRJX-BFGHFXMOSA-N 0 3 660.781 7.765 10 0 KKAEHN Cc1ccc(C(=O)[C@H]2[C@H](c3ccc(C(F)(F)F)cc3)N[C@@H](c3ccc(Cl)cc3)[C@@H]2c2cccs2)cc1 ZINC000215705099 571584917 /nfs/dbraw/zinc/58/49/17/571584917.db2.gz YZHCZWLUIAZWEZ-XDZXDJIYSA-N 0 3 526.023 8.397 10 0 KKAEHN Oc1ccc2c3c1O[C@H]1c4c(c5ccccc5n4Cc4ccccc4)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000003995323 552425454 /nfs/dbraw/zinc/42/54/54/552425454.db2.gz PSPANKCQVWSVHM-OUDZLNJNSA-N 0 3 504.630 5.094 10 0 in-vitro KKAEHN CCc1cc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)ccc1CC(=O)OC ZINC000087492898 553692887 /nfs/dbraw/zinc/69/28/87/553692887.db2.gz FYYJFKPGDMKTPG-UHFFFAOYSA-N 0 3 513.678 5.576 10 0 KKAEHN Cc1ccc(COc2ccc(Br)cc2CNCCCSc2nnnn2-c2ccccc2)cc1 ZINC000020874664 553700994 /nfs/dbraw/zinc/70/09/94/553700994.db2.gz JVGZNIJYHOIWCZ-UHFFFAOYSA-N 0 3 524.488 5.584 10 0 KKAEHN CCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874931 553701090 /nfs/dbraw/zinc/70/10/90/553701090.db2.gz VKXMZOIHSLWLMB-UHFFFAOYSA-N 0 3 510.063 5.484 10 0 KKAEHN COc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccc(F)cc1Cl ZINC000020876293 553701095 /nfs/dbraw/zinc/70/10/95/553701095.db2.gz WBKZITNATDLMOL-UHFFFAOYSA-N 0 3 514.026 5.314 10 0 KKAEHN O[C@H](C[C@@H]1c2ccc(Br)cc2-c2cc(Br)cc(Br)c21)CN1CCN(C[C@@H](O)CC2c3ccccc3-c3ccccc32)CC1 ZINC000095742830 553712448 /nfs/dbraw/zinc/71/24/48/553712448.db2.gz NFKZAYGAZSLISU-VIPXIGFPSA-N 0 3 767.400 8.019 10 0 KKAEHN COc1ccc(OCc2ccccc2)cc1OCCNC[C@@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000022051179 553723600 /nfs/dbraw/zinc/72/36/00/553723600.db2.gz VZHXJWOZEWRBDU-HSZRJFAPSA-N 0 3 512.606 5.317 10 0 in-vitro KKAEHN CN(CCCN1C(=O)CS[C@@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OCO2 ZINC000001890661 561680114 /nfs/dbraw/zinc/68/01/14/561680114.db2.gz DTCZSWHPFSCCJV-MUUNZHRXSA-N 0 3 542.742 5.691 10 0 KKAEHN COc1ccc(CCCN2CCC(CCC(=O)c3cc(Cl)c(N)c4c3OCCO4)CC2)cc1OC ZINC000003813517 561682713 /nfs/dbraw/zinc/68/27/13/561682713.db2.gz UVOCSZKGWJOKNN-UHFFFAOYSA-N 0 3 503.039 5.018 10 0 in-vitro KKAEHN CN(CCCN1C(=O)CS[C@H]1c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OCO2 ZINC000003928338 561687030 /nfs/dbraw/zinc/68/70/30/561687030.db2.gz DTCZSWHPFSCCJV-NDEPHWFRSA-N 0 3 542.742 5.691 10 0 KKAEHN COc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000102558028 554965639 /nfs/dbraw/zinc/96/56/39/554965639.db2.gz SUNQWESFNIKBOW-UHFFFAOYSA-N 0 3 540.487 5.203 10 0 KKAEHN CC[C@H](c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CCN(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000103221509 555341180 /nfs/dbraw/zinc/34/11/80/555341180.db2.gz VMDSHEHSFJKCPW-RUZDIDTESA-N 0 3 590.021 6.744 10 0 KKAEHN COc1ccc(-c2c(-c3ccc(C(F)(F)F)cc3)n(C)c3c(CN4CCN(C)CC4)c(-c4ccccc4)nn23)cc1 ZINC000299825912 562883698 /nfs/dbraw/zinc/88/36/98/562883698.db2.gz CVXJGPGWNCBXFY-UHFFFAOYSA-N 0 3 559.636 6.449 10 0 KKAEHN Clc1ccc(Cn2cc(CNCCSc3nnnn3-c3ccccc3)c3ccccc32)c(Cl)c1 ZINC000010315665 553333203 /nfs/dbraw/zinc/33/32/03/553333203.db2.gz YOQKRNMCVFDRNB-UHFFFAOYSA-N 0 3 509.466 5.854 10 0 KKAEHN CCOc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccc(Cl)cc1 ZINC000013730252 553487132 /nfs/dbraw/zinc/48/71/32/553487132.db2.gz HGOVBJLDEZNMMT-UHFFFAOYSA-N 0 3 510.063 5.565 10 0 KKAEHN COc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020875063 553701029 /nfs/dbraw/zinc/70/10/29/553701029.db2.gz AFUVQADFGQBLJJ-UHFFFAOYSA-N 0 3 510.063 5.484 10 0 KKAEHN COc1ccc(OCc2ccccc2)cc1OCCNC[C@H](O)COc1cccc2[nH]c3ccccc3c21 ZINC000022051184 553723555 /nfs/dbraw/zinc/72/35/55/553723555.db2.gz VZHXJWOZEWRBDU-QHCPKHFHSA-N 0 3 512.606 5.317 10 0 in-vitro KKAEHN CNc1nccn1Cc1csc(C(=O)Nc2c(OC)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c1Cl ZINC000014963211 561748966 /nfs/dbraw/zinc/74/89/66/561748966.db2.gz LLHSZBPXQIOQJJ-UHFFFAOYSA-N 0 3 565.870 5.903 10 0 in-vitro KKAEHN C[C@H](CN1CCN(C[C@H](C)Nc2ccnc3cc(Cl)ccc32)CC1)Nc1ccnc2cc(Cl)ccc21 ZINC000023476984 561762400 /nfs/dbraw/zinc/76/24/00/561762400.db2.gz FIERVDLXKNFTPK-BGYRXZFFSA-N 0 3 523.512 6.008 10 0 KKAEHN Cc1ccccc1NC(=O)CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000101890011 554846543 /nfs/dbraw/zinc/84/65/43/554846543.db2.gz DCGQMTOPCNVCDD-SETSBSEESA-N 0 3 565.684 5.840 10 0 KKAEHN Cc1cc(C)n2nc(C(=O)N3CCC[C@H](COc4ccc(CN(C)Cc5cccc6ccccc65)cc4)C3)cc2n1 ZINC000102024928 554867372 /nfs/dbraw/zinc/86/73/72/554867372.db2.gz NQZDLLAJMHEFRO-MHZLTWQESA-N 0 3 547.703 6.063 10 0 KKAEHN O=C([C@@H]1C[C@H](NCc2ccc(Cl)cc2)CN1Cc1ccccc1)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102712701 555017316 /nfs/dbraw/zinc/01/73/16/555017316.db2.gz BXODSLNSFYGULC-XCZPVHLTSA-N 0 3 557.060 5.440 10 0 KKAEHN CCN(CC)CCOC(=O)[C@H](Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)c1c(C)cccc1Cl ZINC000072190226 562732989 /nfs/dbraw/zinc/73/29/89/562732989.db2.gz VZVNFRFMDNFPOM-VWLOTQADSA-N 0 3 604.962 6.434 10 0 investigational KKAEHN Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccs3)[C@@H](c3ccc(Cl)cc3)N[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000095719277 553709840 /nfs/dbraw/zinc/70/98/40/553709840.db2.gz YZHCZWLUIAZWEZ-FPCALVHFSA-N 0 3 526.023 8.397 10 0 KKAEHN Cc1sc(C2=C(N)N(C3CCN(Cc4ccccc4)CC3)CC2=O)nc1-c1ccc(Br)cc1 ZINC000034784685 554004105 /nfs/dbraw/zinc/00/41/05/554004105.db2.gz JFYLDBUZQJJJMH-UHFFFAOYSA-N 0 3 523.500 5.058 10 0 KKAEHN C[C@H](CN1CCN(C[C@@H](C)Nc2ccnc3cc(Cl)ccc32)CC1)Nc1ccnc2cc(Cl)ccc21 ZINC000022589959 561759404 /nfs/dbraw/zinc/75/94/04/561759404.db2.gz FIERVDLXKNFTPK-WOJBJXKFSA-N 0 3 523.512 6.008 10 0 KKAEHN CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(I)c2)c1 ZINC000024904840 561762608 /nfs/dbraw/zinc/76/26/08/561762608.db2.gz FSQSHDXWJKXBPP-XZWHSSHBSA-N 0 3 677.574 5.632 10 0 in-vitro KKAEHN Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCN3CCc4sccc4[C@@H]3c3ccccc3C)C[C@H]2C)c(C)c1 ZINC000101340937 554735241 /nfs/dbraw/zinc/73/52/41/554735241.db2.gz XJIHYSSITLBUAM-RNAHPLFWSA-N 0 3 565.805 5.241 10 0 KKAEHN COc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000102555935 554964321 /nfs/dbraw/zinc/96/43/21/554964321.db2.gz XWTIMDWNVBJCAH-UHFFFAOYSA-N 0 3 595.350 6.201 10 0 KKAEHN CN(C)Cc1cccc(-c2cnn3c2nccc3-c2cccc(NC(=O)c3cccc(C(F)(F)F)c3)c2)c1 ZINC000049112193 562664566 /nfs/dbraw/zinc/66/45/66/562664566.db2.gz YNTFITDLPCWGGI-UHFFFAOYSA-N 0 3 515.539 6.396 10 0 KKAEHN COc1ccc(NC(=O)C2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)C[C@H]3[C@@H](c4c(C)[nH]c5ccccc54)C3(C)C)CCN(C)CC2)cc1 ZINC000150573813 571521587 /nfs/dbraw/zinc/52/15/87/571521587.db2.gz FWQOSJCBBKJRJX-NHZFLZHXSA-N 0 3 660.781 7.765 10 0 KKAEHN CC1(C)O[C@H]2[C@@H](OCc3ccccc3)O[C@H]([C@H](N)COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2O1 ZINC000072130302 553641155 /nfs/dbraw/zinc/64/11/55/553641155.db2.gz BTBAKPKYLDUOFM-AALIFHQRSA-N 0 3 551.683 5.784 10 0 in-vitro KKAEHN COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(O)c3c1[C@@H](C2)N(C)CC3 ZINC000085835871 553687152 /nfs/dbraw/zinc/68/71/52/553687152.db2.gz UYNHKOIUEXICNQ-URLMMPGGSA-N 0 3 638.761 6.868 10 0 KKAEHN Cc1ccc(C(=O)[C@H]2[C@@H](c3cccs3)[C@@H](c3ccc(Cl)cc3)N[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000095719276 553709837 /nfs/dbraw/zinc/70/98/37/553709837.db2.gz YZHCZWLUIAZWEZ-HVWQDESWSA-N 0 3 526.023 8.397 10 0 KKAEHN O[C@@H](CC1c2ccccc2-c2ccccc21)CN1CCN(C[C@@H](O)C[C@@H]2c3ccc(Br)cc3-c3cc(Br)cc(Br)c32)CC1 ZINC000095742837 553712405 /nfs/dbraw/zinc/71/24/05/553712405.db2.gz NFKZAYGAZSLISU-JCGBMYGUSA-N 0 3 767.400 8.019 10 0 KKAEHN O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C[C@H](NCc2ccc(C(F)(F)F)cc2)CN1Cc1ccc(Cl)cc1 ZINC000102534763 554954960 /nfs/dbraw/zinc/95/49/60/554954960.db2.gz PAJDMSQKKKPQDT-DQEYMECFSA-N 0 3 560.016 5.179 10 0 KKAEHN COc1ccccc1N1CCN([C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000102649297 554994767 /nfs/dbraw/zinc/99/47/67/554994767.db2.gz PAJQUCMNMQNDPR-LITSAYRRSA-N 0 3 547.143 5.780 10 0 KKAEHN O=C(CC[C@H]1CN(Cc2cccnc2)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)NCc1ccccc1F ZINC000102660833 555000571 /nfs/dbraw/zinc/00/05/71/555000571.db2.gz WWCLDSZWAANWKS-FREGXXQWSA-N 0 3 583.674 5.349 10 0 KKAEHN COc1cccc(NC(=O)CC[C@H]2CN(Cc3cccc(OC)c3OC)CC[C@H]2N2CCN(c3ccccc3F)CC2)c1 ZINC000102698972 555012401 /nfs/dbraw/zinc/01/24/01/555012401.db2.gz CSMLJHKSJPFNKS-SETSBSEESA-N 0 3 590.740 5.283 10 0 KKAEHN O=c1cc(NCCCN[C@@H]2CCOc3c(Br)cc(Br)cc32)[nH]c2ccsc21 ZINC000043173277 554297365 /nfs/dbraw/zinc/29/73/65/554297365.db2.gz NNTYBKTXMKBRFA-CQSZACIVSA-N 0 3 513.255 5.030 10 0 investigational KKAEHN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)NCCCN(Cc1ccco1)C1CCCC1 ZINC000101038065 554567052 /nfs/dbraw/zinc/56/70/52/554567052.db2.gz VBVWAAWXHZBCNQ-UHFFFAOYSA-N 0 3 587.124 5.223 10 0 KKAEHN COc1cc2c(cc1OC)CN([C@@H]1CCN(Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCc1ccc(F)cc1)CC2 ZINC000102703909 555013704 /nfs/dbraw/zinc/01/37/04/555013704.db2.gz QFXDTBGLSGNZTC-FREGXXQWSA-N 0 3 580.144 5.842 10 0 KKAEHN COc1cc2c(cc1OC)CN([C@@H]1CCN(Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NCC1CCCCC1)CC2 ZINC000102711882 555017065 /nfs/dbraw/zinc/01/70/65/555017065.db2.gz NOHAXFYZRGOXIO-BHBYDHKZSA-N 0 3 568.202 6.083 10 0 KKAEHN CCCCC[C@H](C)[C@@H](C)c1cc(OC(=O)CCCN2CCCCC2)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1 ZINC000299846931 562889775 /nfs/dbraw/zinc/88/97/75/562889775.db2.gz LVGOHLZRHCXTJK-UODIDJSMSA-N 0 3 523.802 8.923 10 0 KKAEHN COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(O)c3c1[C@H](C2)N(C)CC3 ZINC000105354554 565198251 /nfs/dbraw/zinc/19/82/51/565198251.db2.gz UYNHKOIUEXICNQ-WDYNHAJCSA-N 0 3 638.761 6.868 10 0 KKAEHN CC1(C)O[C@@H]2[C@@H]([C@H](N)COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H](OCc3ccccc3)[C@@H]2O1 ZINC000072130303 553641137 /nfs/dbraw/zinc/64/11/37/553641137.db2.gz BTBAKPKYLDUOFM-UPYFENACSA-N 0 3 551.683 5.784 10 0 in-vitro KKAEHN COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(O)c3c1[C@@H](C2)N(C)CC3 ZINC000085541011 553683125 /nfs/dbraw/zinc/68/31/25/553683125.db2.gz UYNHKOIUEXICNQ-FQLXRVMXSA-N 0 3 638.761 6.868 10 0 biogenic,in-vitro KKAEHN COC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)sc(-c2ccc(O)cc2)c3C(=O)c2ccc(OCCN3CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000094307141 553696594 /nfs/dbraw/zinc/69/65/94/553696594.db2.gz YTQUGBSKLJTRQN-VNHHXXGGSA-N 0 3 789.856 5.441 10 0 in-vitro KKAEHN Cc1ccc(COc2ccc(Br)cc2CNCCSc2nnnn2-c2ccccc2)cc1 ZINC000020874663 553700978 /nfs/dbraw/zinc/70/09/78/553700978.db2.gz RNARZOKRBPIJHL-UHFFFAOYSA-N 0 3 510.461 5.194 10 0 KKAEHN COc1cc(CNCCCN2CCOCC2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876307 553701078 /nfs/dbraw/zinc/70/10/78/553701078.db2.gz FXCYIXRJYJMQLN-UHFFFAOYSA-N 0 3 518.279 5.155 10 0 KKAEHN Cc1ccc(Cl)cc1-n1c(SCc2nc(C(=O)N(CCN(C)C)Cc3ccccc3)cs2)nnc1-c1ccccc1Cl ZINC000098017623 554109376 /nfs/dbraw/zinc/10/93/76/554109376.db2.gz IJCWYHKEPZXGTB-UHFFFAOYSA-N 0 3 637.662 7.502 10 0 KKAEHN COc1ccccc1C(=O)N(CCN(C)C)Cc1c(-c2ccccc2)noc1N1CCc2ccccc2C1 ZINC000036249022 554209895 /nfs/dbraw/zinc/20/98/95/554209895.db2.gz AEQLETGVZXENLD-UHFFFAOYSA-N 0 3 510.638 5.117 10 0 KKAEHN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)NCCCN(Cc1ccco1)C1CCCC1 ZINC000101036663 554565717 /nfs/dbraw/zinc/56/57/17/554565717.db2.gz JAVTXMPKVBSRII-UHFFFAOYSA-N 0 3 587.124 5.223 10 0 KKAEHN O=C(CC[C@H]1CN(Cc2ccccn2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NCCc1cccc(Cl)c1 ZINC000101889970 554846485 /nfs/dbraw/zinc/84/64/85/554846485.db2.gz KWSQFWUPILTPGQ-FREGXXQWSA-N 0 3 564.149 5.026 10 0 KKAEHN CCOc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000102556950 554964890 /nfs/dbraw/zinc/96/48/90/554964890.db2.gz OECMFWUBANOLMD-UHFFFAOYSA-N 0 3 554.514 5.593 10 0 KKAEHN COc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccc(C)cc1 ZINC000102558019 554965685 /nfs/dbraw/zinc/96/56/85/554965685.db2.gz IFYBYNYBWWCEOJ-UHFFFAOYSA-N 0 3 554.514 5.593 10 0 KKAEHN COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)C[C@H]3N(C)CC2)CCN1C ZINC000030726919 562036062 /nfs/dbraw/zinc/03/60/62/562036062.db2.gz XIOGHHPVBVXQIV-VSGBNLITSA-N 0 3 594.708 6.556 10 0 biogenic,in-vitro KKAEHN COc1ccc2cc1Oc1cc3c(cc1OC)CCN(C)[C@@H]3Cc1ccc(cc1)Oc1c(OC)c(O)cc3c1[C@H](C2)N(C)CC3 ZINC000096900383 562796868 /nfs/dbraw/zinc/79/68/68/562796868.db2.gz DQFIZQYILFTDPW-WDYNHAJCSA-N 0 3 608.735 6.859 10 0 KKAEHN COc1cc(CNCCCSc2nnnn2C)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000103959397 571370500 /nfs/dbraw/zinc/37/05/00/571370500.db2.gz MGVPBNJDRRYFJY-UHFFFAOYSA-N 0 3 547.306 5.139 10 0 KKAEHN Cc1ccc(C(=O)[C@@H]2[C@@H](c3cccs3)[C@H](c3ccc(Cl)cc3)N[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000215705007 571584964 /nfs/dbraw/zinc/58/49/64/571584964.db2.gz YZHCZWLUIAZWEZ-JVYGEBFASA-N 0 3 526.023 8.397 10 0 KKAEHN C[C@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F ZINC000042889392 581098200 /nfs/dbraw/zinc/09/82/00/581098200.db2.gz SWIVJTVGOIXUKC-INIZCTEOSA-N 0 3 544.599 5.818 10 0 KKAEHN Cc1nnc(-c2cc3c(cccc3OC[C@@H](O)CN3CCC(c4ccc(Cl)c(Cl)c4)CC3)o2)o1 ZINC000001493685 551683041 /nfs/dbraw/zinc/68/30/41/551683041.db2.gz XIYDIPLATGRHEC-SFHVURJKSA-N 0 3 502.398 5.717 10 0 KKAEHN Cc1ccc(-c2cc3c(c(OC[C@H]4CCCN(C)C4)c2)OCCN(C(=O)Cc2c(C)noc2C)C3)s1 ZINC000012570875 553398307 /nfs/dbraw/zinc/39/83/07/553398307.db2.gz MKRIZLUJEOSRJZ-NRFANRHFSA-N 0 3 509.672 5.013 10 0 KKAEHN CC1(C)O[C@@H]2[C@@H]([C@@H](N)COC(c3ccccc3)(c3ccccc3)c3ccccc3)O[C@H](OCc3ccccc3)[C@@H]2O1 ZINC000072130305 553641172 /nfs/dbraw/zinc/64/11/72/553641172.db2.gz BTBAKPKYLDUOFM-HBEMUUHUSA-N 0 3 551.683 5.784 10 0 in-vitro KKAEHN COc1cc(CNC[C@@H](O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876370 553701101 /nfs/dbraw/zinc/70/11/01/553701101.db2.gz OEKGPOWTAULBNQ-OAQYLSRUSA-N 0 3 511.243 6.167 10 0 KKAEHN C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl ZINC000034948948 554033313 /nfs/dbraw/zinc/03/33/13/554033313.db2.gz GILNGUYOGYOZMP-MRXNPFEDSA-N 0 3 511.047 5.452 10 0 in-vitro KKAEHN Cc1ccsc1CN(Cc1ccc(F)cc1)C(=O)CN(CCN1CCCC1)C(=O)Cc1ccc(F)cc1 ZINC000035774039 554073642 /nfs/dbraw/zinc/07/36/42/554073642.db2.gz DWRFAHHCAMVUBP-UHFFFAOYSA-N 0 3 525.665 5.031 10 0 KKAEHN COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(OC)c3Oc3cc4c(cc3OC)CCN(C)[C@@H]4C2)CCN1C ZINC000030726940 565107151 /nfs/dbraw/zinc/10/71/51/565107151.db2.gz FBCXFKWMGIWMJQ-IHLOFXLRSA-N 0 3 622.762 7.162 10 0 biogenic,in-vivo KKAEHN CCOc1cccc(CNCCSc2nnnn2-c2ccccc2)c1OCc1ccc(Cl)cc1Cl ZINC000104318896 571379018 /nfs/dbraw/zinc/37/90/18/571379018.db2.gz VNYDFJHLKSAPAI-UHFFFAOYSA-N 0 3 530.481 5.829 10 0 KKAEHN COc1ccc(NC(=O)C2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)C[C@@H]3[C@@H](c4c(C)[nH]c5ccccc54)C3(C)C)CCN(C)CC2)cc1 ZINC000150573820 571521576 /nfs/dbraw/zinc/52/15/76/571521576.db2.gz FWQOSJCBBKJRJX-HKFHRXRESA-N 0 3 660.781 7.765 10 0 KKAEHN COc1ccccc1N1CCN([C@@H]2CCN(Cc3ccccn3)C[C@@H]2CCC(=O)Nc2ccc(Cl)cc2)CC1 ZINC000299767132 572135388 /nfs/dbraw/zinc/13/53/88/572135388.db2.gz FNTBZGLBJXTDJT-RBJSKKJNSA-N 0 3 548.131 5.175 10 0 KKAEHN CCOC(=O)Oc1ccc(/C=C/C=C/C(=O)NCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1OC ZINC000003913915 561684384 /nfs/dbraw/zinc/68/43/84/561684384.db2.gz LUOUCHOLMUUZBO-SVSXJNCISA-N 0 3 584.713 6.187 10 0 investigational KKAEHN COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C)cc1Oc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C)cc1 ZINC000042805235 554296872 /nfs/dbraw/zinc/29/68/72/554296872.db2.gz UHYCXSGUNAWVBW-CZNDPXEESA-N 0 3 638.805 7.065 10 0 in-vivo KKAEHN CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCc3cc(Br)ccc3C2)CC1 ZINC000036351926 562059539 /nfs/dbraw/zinc/05/95/39/562059539.db2.gz WRVVPUYJWISJIA-QFIPXVFZSA-N 0 3 537.905 5.271 10 0 KKAEHN O=C1CC[C@@H]2CN(Cc3cccn3-c3ccc(Cl)cn3)CC[C@@H]2N1Cc1ccc(C(F)(F)F)cc1 ZINC000012190703 553353599 /nfs/dbraw/zinc/35/35/99/553353599.db2.gz NFPARLMVWKIOSY-XXBNENTESA-N 0 3 502.968 5.558 10 0 KKAEHN CCOc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1Cl ZINC000013729833 553487098 /nfs/dbraw/zinc/48/70/98/553487098.db2.gz KIWQBQUTZVBBCS-UHFFFAOYSA-N 0 3 510.063 5.565 10 0 KKAEHN CC1(C)O[C@H]2[C@@H](OCc3ccccc3)O[C@H]([C@@H](N)COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@@H]2O1 ZINC000072130304 553641215 /nfs/dbraw/zinc/64/12/15/553641215.db2.gz BTBAKPKYLDUOFM-AUURQCAXSA-N 0 3 551.683 5.784 10 0 in-vitro KKAEHN COc1ccc(C[C@H]2c3cc(OCc4ccccc4)c(OC)cc3CCN2[C@@H](C)c2ccccc2)cc1OCc1ccccc1 ZINC000077312359 553663634 /nfs/dbraw/zinc/66/36/34/553663634.db2.gz XXQBJXJDEBHWJP-IVUOSGLUSA-N 0 3 599.771 8.765 10 0 in-vitro KKAEHN COc1cc(CNC[C@H](O)c2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876372 553701022 /nfs/dbraw/zinc/70/10/22/553701022.db2.gz OEKGPOWTAULBNQ-NRFANRHFSA-N 0 3 511.243 6.167 10 0 KKAEHN CN(C)[C@@H](c1ccccc1)[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000095933308 553715275 /nfs/dbraw/zinc/71/52/75/553715275.db2.gz KGAOVNMFMGIVJT-VXKWHMMOSA-N 0 3 511.535 7.055 10 0 KKAEHN COCCN1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3cccnc32)CC1 ZINC000003973279 561691762 /nfs/dbraw/zinc/69/17/62/561691762.db2.gz OBJKLVFDRLAGJI-UHFFFAOYSA-N 0 3 718.767 7.285 10 0 in-man KKAEHN O=C(CC[C@H]1CN(Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NCCc1ccccc1Cl ZINC000101890146 554846442 /nfs/dbraw/zinc/84/64/42/554846442.db2.gz FJFJGSYIMVMBDG-BHBYDHKZSA-N 0 3 564.149 5.026 10 0 KKAEHN COc1cc(Br)cc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccccc1 ZINC000102553447 554963203 /nfs/dbraw/zinc/96/32/03/554963203.db2.gz BUKURJSGLLQSOD-UHFFFAOYSA-N 0 3 540.487 5.284 10 0 KKAEHN COc1ccc(NC(=O)CC[C@H]2CN(Cc3ccccc3)CC[C@H]2N2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1 ZINC000102687925 555007286 /nfs/dbraw/zinc/00/72/86/555007286.db2.gz GIELLMUHPWLKQJ-SUYBVONHSA-N 0 3 580.695 6.146 10 0 KKAEHN COc1ccc(OCCCCN2CCN(CCc3cc(OC)c(OC)c(OC)c3)CC2)c([C@H]2Sc3ccccc3N2C(C)=O)c1 ZINC000028010366 561896224 /nfs/dbraw/zinc/89/62/24/561896224.db2.gz SLGSZXCWKMILHF-PGUFJCEWSA-N 0 3 635.827 5.898 10 0 KKAEHN CC[C@@H](c1nc2ccccc2c(=O)n1-c1ccc(F)c(Cl)c1)N(CCN(C)C)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000103221505 555341170 /nfs/dbraw/zinc/34/11/70/555341170.db2.gz VMDSHEHSFJKCPW-VWLOTQADSA-N 0 3 590.021 6.744 10 0 KKAEHN COc1ccc2cc1-c1cc(ccc1O)C[C@@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 ZINC000030726955 562036077 /nfs/dbraw/zinc/03/60/77/562036077.db2.gz HIQZXOFBXJICTD-IHLOFXLRSA-N 0 3 622.762 6.743 10 0 in-vitro KKAEHN COc1cc2c(cc1O)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(O)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2 ZINC000004097171 560194402 /nfs/dbraw/zinc/19/44/02/560194402.db2.gz FDABVSXGAMFQQH-LOYHVIPDSA-N 0 3 596.724 6.156 10 0 in-vitro KKAEHN COc1cc2c(cc1O)[C@@H](Cc1ccc(Oc3cc(C[C@H]4c5cc(O)c(OC)cc5CCN4C)ccc3O)cc1)N(C)CC2 ZINC000008551981 560209415 /nfs/dbraw/zinc/20/94/15/560209415.db2.gz FDABVSXGAMFQQH-IHLOFXLRSA-N 0 3 596.724 6.156 10 0 in-vitro KKAEHN Cc1cc2cc(n1)OCCCCOc1cccc(c1)C[C@@H]([C@H](O)CNC1(c3cccc(C(C)C)c3)CC1)NC2=O ZINC000043203211 562646965 /nfs/dbraw/zinc/64/69/65/562646965.db2.gz DLWWAEZPTACWPK-XZWHSSHBSA-N 0 3 543.708 5.046 10 0 KKAEHN CSCC[C@@H](NC(=O)c1ccc(CNCc2cnc[nH]2)cc1-c1ccccc1C)C(=O)OCc1ccccc1 ZINC000072109260 562721548 /nfs/dbraw/zinc/72/15/48/562721548.db2.gz UIOVGRXEBWMUQT-GDLZYMKVSA-N 0 3 542.705 5.270 10 0 KKAEHN CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CCC(O)CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12 ZINC000146904895 562838910 /nfs/dbraw/zinc/83/89/10/562838910.db2.gz IDKAKZRYYDCJDU-YJRDPZTCSA-N 0 3 562.513 5.303 10 0 KKAEHN CCOc1cccc(CNCCCSc2nnnn2-c2ccccc2)c1OCc1ccc(Cl)cc1Cl ZINC000104318901 571379000 /nfs/dbraw/zinc/37/90/00/571379000.db2.gz HFLKPUJCIPCYQB-UHFFFAOYSA-N 0 3 544.508 6.219 10 0 KKAEHN COc1ccc(NC(=O)C2(N(Cc3ccc(C(F)(F)F)cc3)C(=O)C[C@@H]3[C@H](c4c(C)[nH]c5ccccc54)C3(C)C)CCN(C)CC2)cc1 ZINC000150346632 571460641 /nfs/dbraw/zinc/46/06/41/571460641.db2.gz FWQOSJCBBKJRJX-KAODMTDESA-N 0 3 660.781 7.765 10 0 KKAEHN COc1cc2c(cc1OC)[C@@H](Cc1ccc(Oc3cc(C[C@@H]4c5cc(OC(C)=O)c(OC)cc5CCN4C)ccc3OC(C)=O)cc1)N(C)CC2 ZINC000150378398 571466578 /nfs/dbraw/zinc/46/65/78/571466578.db2.gz ODWNDEKOMWWXMH-VSJLXWSYSA-N 0 3 694.825 6.899 10 0 KKAEHN CCOc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Cl)c1OCc1ccc(C)cc1 ZINC000020874933 553701070 /nfs/dbraw/zinc/70/10/70/553701070.db2.gz GZAWQYVXAMWMQR-UHFFFAOYSA-N 0 3 524.090 5.874 10 0 KKAEHN Cc1ccc(C(=O)[C@H]2[C@H](c3ccc(C(F)(F)F)cc3)N[C@H](c3ccc(Cl)cc3)[C@@H]2c2cccs2)cc1 ZINC000095719275 553709813 /nfs/dbraw/zinc/70/98/13/553709813.db2.gz YZHCZWLUIAZWEZ-CWTOASCOSA-N 0 3 526.023 8.397 10 0 KKAEHN COc1ccccc1NC(=O)CC[C@H]1CN(Cc2ccccc2Cl)CC[C@H]1N1CCN(c2ccccc2F)CC1 ZINC000102027269 554867402 /nfs/dbraw/zinc/86/74/02/554867402.db2.gz XZKHTLSRYIRRSX-ABYGYWHVSA-N 0 3 565.133 5.919 10 0 KKAEHN COc1ccc(NC(=O)CC[C@H]2CN(Cc3cccc(OC)c3OC)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1 ZINC000102117613 554882843 /nfs/dbraw/zinc/88/28/43/554882843.db2.gz YBZGJPXXQZUYOS-SETSBSEESA-N 0 3 590.740 5.283 10 0 KKAEHN COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(OC)c(OC)c(c3CCN1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)N(C)CC3 ZINC000058639925 562701197 /nfs/dbraw/zinc/70/11/97/562701197.db2.gz SVQMVSCWYACSCP-KYJUHHDHSA-N 0 3 652.788 7.171 10 0 in-vitro KKAEHN CCCOc1c(Br)cc(Br)cc1CNCCCSc1nnnn1-c1ccccc1 ZINC000104466479 571381038 /nfs/dbraw/zinc/38/10/38/571381038.db2.gz QIDNRUFOPVGYQH-UHFFFAOYSA-N 0 3 541.313 5.248 10 0 KKAEHN Cc1ccc(C(=O)[C@H]2[C@@H](c3cccs3)[C@H](c3ccc(Cl)cc3)N[C@@H]2c2ccc(C(F)(F)F)cc2)cc1 ZINC000215704963 571585005 /nfs/dbraw/zinc/58/50/05/571585005.db2.gz YZHCZWLUIAZWEZ-LGTXBLIGSA-N 0 3 526.023 8.397 10 0 KKAEHN CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2cnccc2N2CCN(C(C)C)CC2)cc2c1cnn2C(C)C ZINC000219077410 571603963 /nfs/dbraw/zinc/60/39/63/571603963.db2.gz XFTIKMPIEPCZFU-UHFFFAOYSA-N 0 3 569.754 5.089 10 0 KKAEHN CN1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)nc5c4)nc3c2)CC1 ZINC000253387911 572282873 /nfs/dbraw/zinc/28/28/73/572282873.db2.gz LXRWWFIBSFWADZ-UHFFFAOYSA-N 0 3 536.724 6.826 10 0 KKAEHN CN1CCN(c2ccc3[nH]c(-c4ccc5nc(-c6cc(C(C)(C)C)c(O)c(C(C)(C)C)c6)[nH]c5c4)nc3c2)CC1 ZINC000253387911 572282874 /nfs/dbraw/zinc/28/28/74/572282874.db2.gz LXRWWFIBSFWADZ-UHFFFAOYSA-N 0 3 536.724 6.826 10 0 KKAEHN Cc1ccc(-c2cc3c(c(OC[C@@H]4CCCN(C)C4)c2)OCCN(C(=O)Cc2c(C)noc2C)C3)s1 ZINC000012570868 553398313 /nfs/dbraw/zinc/39/83/13/553398313.db2.gz MKRIZLUJEOSRJZ-OAQYLSRUSA-N 0 3 509.672 5.013 10 0 KKAEHN Cc1cccc(C(=O)N2CCC(N3CCC(Cc4ccc(S(=O)(=O)c5cccc(Cl)c5)cc4)CC3)CC2)c1N ZINC000003994912 561693678 /nfs/dbraw/zinc/69/36/78/561693678.db2.gz VMJKUCKTXMESQR-UHFFFAOYSA-N 0 3 566.167 5.623 10 0 KKAEHN Cc1nn(-c2ccccc2)c2nc(CC(C)C)nc(N3CCCN(Cc4ccc(C(F)(F)F)cc4)CC3)c12 ZINC000035924671 554097089 /nfs/dbraw/zinc/09/70/89/554097089.db2.gz SXNZZUJLJACDQC-UHFFFAOYSA-N 0 3 522.619 6.054 10 0 KKAEHN Brc1cc(CNCCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000102553478 554963181 /nfs/dbraw/zinc/96/31/81/554963181.db2.gz FFQTVPXUDCPHPG-UHFFFAOYSA-N 0 3 575.330 5.648 10 0 KKAEHN CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@H]3CC=C4C[C@@H](OC(=O)NCCN(C)C)CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000040690086 562079139 /nfs/dbraw/zinc/07/91/39/562079139.db2.gz HIHOWBSBBDRPDW-TYUMNGEOSA-N 0 3 500.812 7.684 10 0 KKAEHN COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1NCCc3cc(OC)c4c(c31)Oc1cc3c(cc1O4)CCN(C)[C@@H]3C2 ZINC000085541288 560071588 /nfs/dbraw/zinc/07/15/88/560071588.db2.gz XZAXGQMTBGFTFE-RRPNLBNLSA-N 0 3 562.666 6.909 10 0 biogenic,in-vitro KKAEHN Brc1ccc(-c2ccc(CNCCSc3nnnn3-c3ccccc3)o2)c(Br)c1 ZINC000104319211 571378983 /nfs/dbraw/zinc/37/89/83/571378983.db2.gz DEIDFNUZPUCIHU-UHFFFAOYSA-N 0 3 535.265 5.329 10 0 KKAEHN CC[C@H](C)OC(=O)Cc1oc2ccccc2c1C(=O)c1cc(I)c(OCCN(CC)CC)c(I)c1 ZINC000003992513 561693551 /nfs/dbraw/zinc/69/35/51/561693551.db2.gz ZXOSVKYCXLTVGS-KRWDZBQOSA-N 0 3 703.355 6.478 10 0 investigational KKAEHN COc1cc(C(=O)Nc2c(Br)cc(Br)cc2CN(C)C2CCCCC2)ccc1OC(C)=O ZINC000004212197 561694115 /nfs/dbraw/zinc/69/41/15/561694115.db2.gz DQTRREPKGJIABH-UHFFFAOYSA-N 0 3 568.306 6.162 10 0 in-man KKAEHN COc1ccc(CCN2CCC[C@H]2CN(C(=O)Nc2ccccc2)[C@@H](CNC(=O)Nc2ccccc2)CC2CCCCC2)cc1 ZINC000006745521 561703189 /nfs/dbraw/zinc/70/31/89/561703189.db2.gz LHVZTKWLFJHKMG-SZAHLOSFSA-N 0 3 611.831 7.397 10 0 KKAEHN Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCN3CCc4sccc4[C@H]3c3ccccc3C)C[C@H]2C)c(C)c1 ZINC000101340935 554735417 /nfs/dbraw/zinc/73/54/17/554735417.db2.gz XJIHYSSITLBUAM-FYBSXPHGSA-N 0 3 565.805 5.241 10 0 KKAEHN O=C(CC[C@H]1CN(Cc2ccccc2Cl)CC[C@H]1N1CCN(c2ccccc2F)CC1)Nc1ccc2c(c1)OCO2 ZINC000102361045 554915705 /nfs/dbraw/zinc/91/57/05/554915705.db2.gz LWTTXYYJPMWWEB-RBJSKKJNSA-N 0 3 579.116 5.639 10 0 KKAEHN C[C@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl ZINC000034948946 562044145 /nfs/dbraw/zinc/04/41/45/562044145.db2.gz GILNGUYOGYOZMP-INIZCTEOSA-N 0 3 511.047 5.452 10 0 KKAEHN c1cc2[nH]c1C(c1ccncc1)=C1C=CC(=N1)C(c1ccncc1)=C1C=CC(=N1)C(=C1C=CNC=C1)C1=NC(=C2c2ccncc2)C=C1 ZINC000377845422 562896307 /nfs/dbraw/zinc/89/63/07/562896307.db2.gz CNJYGPCUGCYUQO-UHFFFAOYSA-N 0 3 618.704 7.103 10 0 KKAEHN CN1CCC[C@@H]1Cc1c[nH]c2ccc([C@@H](CS(=O)(=O)c3ccccc3)n3cc(C[C@@H]4CCCN4C)c4cc(/C=C/S(=O)(=O)c5ccccc5)ccc43)cc12 ZINC000224277683 571512080 /nfs/dbraw/zinc/51/20/80/571512080.db2.gz QXOYOMFGGCWSJP-PBYLIISFSA-N 0 3 761.026 7.904 10 0 KKAEHN Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCN3CCc4sccc4[C@H]3c3ccccc3C)C[C@@H]2C)c(C)c1 ZINC000253389014 572283100 /nfs/dbraw/zinc/28/31/00/572283100.db2.gz XJIHYSSITLBUAM-SETSBSEESA-N 0 3 565.805 5.241 10 0 KKAEHN CN(Cc1ccc(OC2CCN(C(=O)c3ccc(-n4cccn4)cc3)CC2)cc1)Cc1ccc2ncccc2c1 ZINC000014994503 553524330 /nfs/dbraw/zinc/52/43/30/553524330.db2.gz JCRCQIOXKGCFFN-UHFFFAOYSA-N 0 3 531.660 5.736 10 0 KKAEHN c1ccc(COC[C@H]2[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)CN2Cc2ccccc2)cc1 ZINC000072130354 553641529 /nfs/dbraw/zinc/64/15/29/553641529.db2.gz UMMMXEDKZOXSCP-QLLOZFISSA-N 0 3 613.798 7.844 10 0 in-vitro KKAEHN COc1ccc(CNCc2cc(Br)c(OCc3ccc(Cl)c(Cl)c3)c(OC)c2)cc1 ZINC000020876402 553701055 /nfs/dbraw/zinc/70/10/55/553701055.db2.gz KSTHSRMCIDFVBJ-UHFFFAOYSA-N 0 3 511.243 6.642 10 0 KKAEHN CN1CCCN(C(=O)[C@@H]2C[C@@H](Sc3nc4ccccc4[nH]3)CN2Cc2ccc(-c3ccccc3)cc2)CC1 ZINC000011840204 561709904 /nfs/dbraw/zinc/70/99/04/561709904.db2.gz CTBJSMUOMDLEMR-UHSQPCAPSA-N 0 3 525.722 5.129 10 0 KKAEHN C[C@@H](CN1CCN(C[C@H](C)Nc2ccnc3cc(Cl)ccc32)CC1)Nc1ccnc2cc(Cl)ccc21 ZINC000022589966 561759494 /nfs/dbraw/zinc/75/94/94/561759494.db2.gz FIERVDLXKNFTPK-PMACEKPBSA-N 0 3 523.512 6.008 10 0 KKAEHN C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F ZINC000059716256 554426541 /nfs/dbraw/zinc/42/65/41/554426541.db2.gz SWIVJTVGOIXUKC-MRXNPFEDSA-N 0 3 544.599 5.818 10 0 in-vitro KKAEHN Cc1cc(C)n2nc(C(=O)N3CCC[C@@H](COc4ccc(CN(C)Cc5cccc6ccccc65)cc4)C3)cc2n1 ZINC000102024932 554867449 /nfs/dbraw/zinc/86/74/49/554867449.db2.gz NQZDLLAJMHEFRO-HHHXNRCGSA-N 0 3 547.703 6.063 10 0 KKAEHN COc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000102555929 554964393 /nfs/dbraw/zinc/96/43/93/554964393.db2.gz NGUCPZFVEXFAMD-UHFFFAOYSA-N 0 3 609.377 6.591 10 0 KKAEHN O=C(CC[C@H]1CN(Cc2ccccc2Cl)CC[C@H]1N1CCN(c2ccccc2F)CC1)Nc1ccc(F)c(F)c1 ZINC000102705632 555014407 /nfs/dbraw/zinc/01/44/07/555014407.db2.gz YFPUOWQURNGBOM-MUAVYFROSA-N 0 3 571.087 6.189 10 0 KKAEHN COc1ccc(OCCCCN2CCN(CCc3cc(OC)c(OC)c(OC)c3)CC2)c([C@@H]2Sc3ccccc3N2C(C)=O)c1 ZINC000028010360 561896258 /nfs/dbraw/zinc/89/62/58/561896258.db2.gz SLGSZXCWKMILHF-DHUJRADRSA-N 0 3 635.827 5.898 10 0 KKAEHN CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCCCN(C)C)c(I)c1 ZINC000028712374 561952934 /nfs/dbraw/zinc/95/29/34/561952934.db2.gz DPWAECJNVDGEFC-UHFFFAOYSA-N 0 3 631.292 6.546 10 0 KKAEHN CN(Cc1ccc(-c2n[nH]c3c2Cc2ccc(CN4CCN(C)CC4)cc2-3)s1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000036338861 562057584 /nfs/dbraw/zinc/05/75/84/562057584.db2.gz UKSRSPVTFVLKRY-UHFFFAOYSA-N 0 3 580.680 6.140 10 0 KKAEHN CN(Cc1ccc(-c2[nH]nc3c2Cc2ccc(CN4CCN(C)CC4)cc2-3)s1)C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000036338861 562057585 /nfs/dbraw/zinc/05/75/85/562057585.db2.gz UKSRSPVTFVLKRY-UHFFFAOYSA-N 0 3 580.680 6.140 10 0 KKAEHN CN1CCN(CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCc3cc(Br)ccc3C2)CC1 ZINC000036351925 562059534 /nfs/dbraw/zinc/05/95/34/562059534.db2.gz WRVVPUYJWISJIA-JOCHJYFZSA-N 0 3 537.905 5.271 10 0 KKAEHN COc1cc2c(cc1OC)[C@@H](CCc1cc(F)ccc1F)N(CCNC(=O)Nc1cc(C)nc3ccccc31)CC2 ZINC000052956356 562696034 /nfs/dbraw/zinc/69/60/34/562696034.db2.gz QOASOYQYNFSWQE-GDLZYMKVSA-N 0 3 560.645 6.192 10 0 KKAEHN CCCCC[C@H](C)[C@H](C)c1cc(OC(=O)CCCN2CCCCC2)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1 ZINC000299846933 562889780 /nfs/dbraw/zinc/88/97/80/562889780.db2.gz LVGOHLZRHCXTJK-ZNZIZOMTSA-N 0 3 523.802 8.923 10 0 KKAEHN COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3c(cc(OC)c(O)c3Oc3cc4c(cc3OC)CCN(C)[C@@H]4C2)CCN1C ZINC000042851784 565111820 /nfs/dbraw/zinc/11/18/20/565111820.db2.gz YJRWQNIRFXVBRB-WDYNHAJCSA-N 0 3 608.735 6.859 10 0 biogenic,in-vivo KKAEHN CCCOc1c(Br)cc(CNCCCSc2nnnn2-c2ccccc2)cc1Br ZINC000104465119 571381008 /nfs/dbraw/zinc/38/10/08/571381008.db2.gz MDJFPAMXXVOFFV-UHFFFAOYSA-N 0 3 541.313 5.248 10 0 KKAEHN Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CCN3CCc4sccc4[C@@H]3c3ccccc3C)C[C@@H]2C)c(C)c1 ZINC000105060869 571390835 /nfs/dbraw/zinc/39/08/35/571390835.db2.gz XJIHYSSITLBUAM-QCDSWUKFSA-N 0 3 565.805 5.241 10 0 KKAEHN CCN(CC)CCOC(=O)Cc1cc(I)c(Oc2ccc(OC)c(I)c2)c(I)c1 ZINC000008214467 561705155 /nfs/dbraw/zinc/70/51/55/561705155.db2.gz CNFICQVPDNZAHK-UHFFFAOYSA-N 0 3 735.138 5.729 10 0 in-man KKAEHN COc1ccc(Nc2ccc(CC[NH2+]C[C@H](O)c3ccc([O-])c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1 ZINC000034002243 553980383 /nfs/dbraw/zinc/98/03/83/553980383.db2.gz LGFPFBZHAODPHC-LJAQVGFWSA-N 0 3 521.617 5.519 10 0 KKAEHN COc1ccccc1N1CCN([C@@H]2CCN(Cc3ccccc3)C[C@@H]2CCC(=O)Nc2ccc3c(c2)CCC3)CC1 ZINC000101761321 554836936 /nfs/dbraw/zinc/83/69/36/554836936.db2.gz AAHYALIDBCETTH-XDFJSJKPSA-N 0 3 552.763 5.616 10 0 KKAEHN Brc1cc(CNCCCSc2nnnn2-c2ccccc2)cc(Br)c1OCc1ccccc1 ZINC000102553424 554963137 /nfs/dbraw/zinc/96/31/37/554963137.db2.gz FTHLEYUQORCEEO-UHFFFAOYSA-N 0 3 589.357 6.038 10 0 KKAEHN CC(=O)c1ccc(Nc2nc3ccc(C(=O)N(CCC(C)C)CCC(C)C)cc3n2CCCN2CCN(C)CC2)cc1 ZINC000028823386 561967936 /nfs/dbraw/zinc/96/79/36/561967936.db2.gz MJSDAAXHDSFRKD-UHFFFAOYSA-N 0 3 574.814 6.154 10 0 KKAEHN COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1Oc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C)cc1 ZINC000044305583 562653520 /nfs/dbraw/zinc/65/35/20/562653520.db2.gz UHYCXSGUNAWVBW-LQJZCPKCSA-N 0 3 638.805 7.065 10 0 KKAEHN COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F ZINC000044404439 562656426 /nfs/dbraw/zinc/65/64/26/562656426.db2.gz AEOBYHAZFRJFPZ-QFIPXVFZSA-N 0 3 545.508 5.039 10 0 KKAEHN Brc1ccc(-c2ccc(CNCCCSc3nnnn3-c3ccccc3)o2)c(Br)c1 ZINC000104319216 571379036 /nfs/dbraw/zinc/37/90/36/571379036.db2.gz WLKSAAYQPYMWLA-UHFFFAOYSA-N 0 3 549.292 5.719 10 0 KKAEHN Clc1ccc(CCNCc2cc(Br)ccc2OCc2ccc(Cl)cc2Cl)c(Cl)c1 ZINC000104316498 571379049 /nfs/dbraw/zinc/37/90/49/571379049.db2.gz VBDLQFHQKMUTHC-UHFFFAOYSA-N 0 3 534.108 7.974 10 0 KKAEHN CC(C)(C)OC(=O)NCCC[C@H](N)C(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)[C@@H](N)CCCNC(=O)OC(C)(C)C)ccc1C21OC(=O)c2ccccc21 ZINC000150662715 571527764 /nfs/dbraw/zinc/52/77/64/571527764.db2.gz VPRKOFIFGISUQH-KYJUHHDHSA-N 0 3 758.873 5.396 10 0 KKAEHN