smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3s/c(=C\c4c(OC)cc(OC)cc4OC)c(=O)n32)c1 ZINC000000634619 193860535 /nfs/dbraw/zinc/86/05/35/193860535.db2.gz CCCFFWCVFPKPKO-ASZNLBCTSA-N 0 0 571.655 3.908 10 0 KHAERN O=C(CCc1c[nH]c2ccccc12)Nn1c(=O)c2ccccc2nc1SCc1cc(=O)n2ccccc2n1 ZINC000002971550 552244556 /nfs/dbraw/zinc/24/45/56/552244556.db2.gz KLPCBWHEJOFTJF-UHFFFAOYSA-N 0 0 522.590 3.881 10 0 KHAERN O=c1cc(CSc2nc3cc4c(cc3c(=O)n2Cc2ccco2)OCO4)nc2ccc(Br)cn12 ZINC000002974203 552246369 /nfs/dbraw/zinc/24/63/69/552246369.db2.gz KLDCPVMZRXKTQC-UHFFFAOYSA-N 0 0 539.367 3.829 10 0 KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCc4ccccc4[C@H]3CN3C(=O)c4ccccc4C3=O)c21 ZINC000003654986 552403316 /nfs/dbraw/zinc/40/33/16/552403316.db2.gz GDURMIHMNNPUJT-XMMPIXPASA-N 0 0 594.487 3.942 10 0 KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCc4ccccc4[C@@H]3CN3C(=O)c4ccccc4C3=O)c21 ZINC000003654987 552403298 /nfs/dbraw/zinc/40/32/98/552403298.db2.gz GDURMIHMNNPUJT-DEOSSOPVSA-N 0 0 594.487 3.942 10 0 KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)c21 ZINC000003662147 552407601 /nfs/dbraw/zinc/40/76/01/552407601.db2.gz PYOGGPIPURXIFJ-UHFFFAOYSA-N 0 0 532.382 3.888 10 0 KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)c21 ZINC000003662165 552407611 /nfs/dbraw/zinc/40/76/11/552407611.db2.gz GGDCKDRQWVNILC-UHFFFAOYSA-N 0 0 555.926 3.502 10 0 KHAERN CSc1ccc(-c2ccc3c(c2)C(=O)N2CC[C@H](NC(=O)[C@@H](O)c4ccccc4)C[C@H]2C(=O)N3)cc1 ZINC000003840485 291818345 /nfs/dbraw/zinc/81/83/45/291818345.db2.gz JWBUNQSRIALLLL-OPXMRZJTSA-N 0 0 501.608 3.851 10 0 KHAERN COc1ccc(Cl)cc1-c1ccc2c(c1)C(=O)N1CC[C@H](NC(=O)[C@@H](O)c3ccccc3)C[C@H]1C(=O)N2 ZINC000003840486 291817233 /nfs/dbraw/zinc/81/72/33/291817233.db2.gz ZASVMCFXMWHWGM-QXWFJRNPSA-N 0 0 519.985 3.791 10 0 biogenic KHAERN CC(C)(C)C(=O)Nc1nc2c(s1)C[C@@H]1[C@](C)(CO)[C@H](O)CC[C@@]1(C)[C@@H]2CC(=O)NCc1cccnc1 ZINC000003841616 291803929 /nfs/dbraw/zinc/80/39/29/291803929.db2.gz VGQOQHRBVZZFCK-CLFWJIOASA-N 0 0 514.692 3.645 10 0 biogenic KHAERN COc1ccc([C@@]23Oc4cc(OC)cc(OC)c4[C@]2(O)c2nc4n(c(=O)c2[C@H]3c2ccccc2)CCC4)cc1 ZINC000003842487 552420269 /nfs/dbraw/zinc/42/02/69/552420269.db2.gz YCIPQJTZJGUXND-JZRGNDHQSA-N 0 0 524.573 3.885 10 0 biogenic,in-vitro KHAERN Cc1ccccc1CNC(=O)[C@H]1N(C(=O)[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cccc(O)c2C)CSC1(C)C ZINC000003941126 561689357 /nfs/dbraw/zinc/68/93/57/561689357.db2.gz CUFQBQOBLVLKRF-RZDMPUFOSA-N 0 0 575.731 3.708 10 0 in-vivo KHAERN C/C=C(/C)C(=O)O[C@@H]1C=C(C)[C@@H]2[C@H]1[C@@](C)(OC(C)=O)C[C@H](OC(=O)[C@H](C)CC)[C@@H]1[C@H]2OC(=O)[C@@]1(C)OC(C)=O ZINC000004097992 560195201 /nfs/dbraw/zinc/19/52/01/560195201.db2.gz VIFTUZUHQDHAIL-HMNQICLZSA-N 0 0 548.629 3.604 10 0 in-vitro KHAERN C/C=C(/C)C(=O)O[C@@H]1C=C(C)[C@@H]2[C@H]1[C@@](C)(OC(C)=O)C[C@H](OC(=O)[C@@H](C)CC)[C@@H]1[C@H]2OC(=O)[C@@]1(C)OC(C)=O ZINC000004097993 560195213 /nfs/dbraw/zinc/19/52/13/560195213.db2.gz VIFTUZUHQDHAIL-ZVMCODLXSA-N 0 0 548.629 3.604 10 0 in-vitro KHAERN CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccoc3)[C@]3(OC2(C)C)[C@H](C)CC[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1cccnc1 ZINC000004098430 560195690 /nfs/dbraw/zinc/19/56/90/560195690.db2.gz MHXMEJIEIHJTGN-BBPSLRDCSA-N 0 0 569.607 3.903 10 0 in-vitro KHAERN CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(=O)c3ccoc3)[C@]3(OC2(C)C)[C@@H](C)CC[C@H](OC(C)=O)[C@@]3(C)[C@H]1OC(=O)c1cccnc1 ZINC000004098431 291802745 /nfs/dbraw/zinc/80/27/45/291802745.db2.gz MHXMEJIEIHJTGN-FXYYJLDZSA-N 0 0 569.607 3.903 10 0 biogenic,in-vitro KHAERN COc1cc2cc(c1Cl)N(C)C(=O)C[C@H](OC(=O)[C@H](C)N(C)C(C)=O)[C@]1(C)O[C@H]1[C@H](C)[C@@H]1C[C@@](O)(NC(=O)O1)[C@H](OC)/C=C/C=C(\C)C2 ZINC000004098792 291815700 /nfs/dbraw/zinc/81/57/00/291815700.db2.gz WKPWGQKGSOKKOO-RSFHAFMBSA-N 0 0 692.206 3.534 10 0 biogenic,in-man KHAERN CCc1c2c(nc3ccc(OC(=O)N4CCC([NH+]5CCCCC5)CC4)cc31)-c1cc([C@@](O)(CC)C(=O)[O-])c(CO)c(=O)n1C2 ZINC000004099097 552436722 /nfs/dbraw/zinc/43/67/22/552436722.db2.gz DCYPPLWVDXGNOW-XIFFEERXSA-N 0 0 604.704 3.611 10 0 in-vitro KHAERN COc1ccc(OC)c(Nc2nc3c(s2)C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]3CC(=O)N2CCOCC2)c1 ZINC000004147202 291817438 /nfs/dbraw/zinc/81/74/38/291817438.db2.gz RZOHHUDVLUDSJI-LZAPZQBHSA-N 0 0 545.702 3.568 10 0 KHAERN C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](CC(=O)NC3CC3)c3nc(NC(=O)c4ccnc(Cl)c4)sc3C[C@H]12 ZINC000004222374 291819178 /nfs/dbraw/zinc/81/91/78/291819178.db2.gz HUXBVVULBQRCMU-RVRKADHMSA-N 0 0 519.067 3.528 10 0 KHAERN C[C@@]1(CO)[C@H](O)CC[C@@]2(C)[C@H](CC(=O)NCc3ccco3)c3nc(NC(=O)c4ccco4)sc3C[C@H]12 ZINC000004222430 291819144 /nfs/dbraw/zinc/81/91/44/291819144.db2.gz GPHSUCCORQAXAA-MVLGBMNWSA-N 0 0 513.616 3.703 10 0 KHAERN COc1cc(NC(=O)O[C@@H]2CC[C@]3(C)[C@@H](CC[C@@H](O)[C@H]3CC(=O)N3CCCC3)[C@]2(C)CO)cc(OC)c1OC ZINC000004236783 291814469 /nfs/dbraw/zinc/81/44/69/291814469.db2.gz HRJRVXKGUJFROP-IDWDLWMYSA-N 0 0 548.677 3.828 10 0 biogenic KHAERN COc1cc(NC(=O)O[C@@H]2CC[C@@]3(C)[C@H](CC(=O)N4CCCC4)[C@H](O)CC[C@@H]3[C@]2(C)CO)cc(OC)c1OC ZINC000004236784 291814483 /nfs/dbraw/zinc/81/44/83/291814483.db2.gz HRJRVXKGUJFROP-BPCKUGQDSA-N 0 0 548.677 3.828 10 0 biogenic KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4Cl)CC3)c21 ZINC000004734365 552474080 /nfs/dbraw/zinc/47/40/80/552474080.db2.gz HGDSJUWZSQUTNP-UHFFFAOYSA-N 0 0 554.894 3.524 10 0 KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c21 ZINC000004734371 552474076 /nfs/dbraw/zinc/47/40/76/552474076.db2.gz XGDUVFQIJOTZMJ-UHFFFAOYSA-N 0 0 554.894 3.524 10 0 KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4ccc(C)cc4)[C@@H](C)C3)c21 ZINC000004734388 552474418 /nfs/dbraw/zinc/47/44/18/552474418.db2.gz CUGGEMWZYXWULG-SFHVURJKSA-N 0 0 548.503 3.568 10 0 KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4ccc(C)cc4)[C@H](C)C3)c21 ZINC000004734392 552474439 /nfs/dbraw/zinc/47/44/39/552474439.db2.gz CUGGEMWZYXWULG-GOSISDBHSA-N 0 0 548.503 3.568 10 0 KHAERN CCN(CCCNC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2)c1ccccc1 ZINC000004734398 552474377 /nfs/dbraw/zinc/47/43/77/552474377.db2.gz SYQZYJWCWOUCLI-UHFFFAOYSA-N 0 0 536.492 3.555 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)c21 ZINC000004734478 552474409 /nfs/dbraw/zinc/47/44/09/552474409.db2.gz MKXNXNROFNPSIZ-UHFFFAOYSA-N 0 0 512.857 3.913 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)c21 ZINC000004734482 552474406 /nfs/dbraw/zinc/47/44/06/552474406.db2.gz BNAVNJIQXBZBFD-UHFFFAOYSA-N 0 0 512.857 3.913 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4cccc(C)c4C)CC3)c21 ZINC000004734485 552474390 /nfs/dbraw/zinc/47/43/90/552474390.db2.gz WVWUGTMQVPJWGI-UHFFFAOYSA-N 0 0 506.466 3.876 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4cc(C)ccc4C)CC3)c21 ZINC000004734486 552474399 /nfs/dbraw/zinc/47/43/99/552474399.db2.gz CXXMGEHURCBSAZ-UHFFFAOYSA-N 0 0 506.466 3.876 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)c21 ZINC000004734487 552474385 /nfs/dbraw/zinc/47/43/85/552474385.db2.gz OUHTWEODNQTZIZ-QGZVFWFLSA-N 0 0 506.466 3.956 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccc(C)cc4)[C@H](C)C3)c21 ZINC000004734498 552474408 /nfs/dbraw/zinc/47/44/08/552474408.db2.gz JGCMJPZESNHALO-QGZVFWFLSA-N 0 0 506.466 3.956 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)NCCCN3CCN(c4cccc(Cl)c4)CC3)c21 ZINC000004734503 552474427 /nfs/dbraw/zinc/47/44/27/552474427.db2.gz IAWLLFQGSFKJCP-UHFFFAOYSA-N 0 0 569.953 3.892 10 0 KHAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccccc4Cl)CC3)c21 ZINC000004734531 552474450 /nfs/dbraw/zinc/47/44/50/552474450.db2.gz RTLBFICVOCKIOF-UHFFFAOYSA-N 0 0 524.868 3.913 10 0 KHAERN O=C(C1CC1)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)c21 ZINC000004734541 552474431 /nfs/dbraw/zinc/47/44/31/552474431.db2.gz AGOZOCRNXUPYGQ-UHFFFAOYSA-N 0 0 524.868 3.913 10 0 KHAERN Cc1cccc(N2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)CC2)c1C ZINC000004734543 552474404 /nfs/dbraw/zinc/47/44/04/552474404.db2.gz NZCGEKMODFNWOA-UHFFFAOYSA-N 0 0 518.477 3.876 10 0 KHAERN Cc1ccc(C)c(N2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)CC2)c1 ZINC000004734547 552474422 /nfs/dbraw/zinc/47/44/22/552474422.db2.gz KCZYVEZROCEWNJ-UHFFFAOYSA-N 0 0 518.477 3.876 10 0 KHAERN Cc1cccc(N2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)C[C@@H]2C)c1 ZINC000004734552 552474659 /nfs/dbraw/zinc/47/46/59/552474659.db2.gz SICIMZCYEHXGHW-KRWDZBQOSA-N 0 0 518.477 3.956 10 0 KHAERN Cc1ccc(N2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)C[C@@H]2C)cc1 ZINC000004734565 552474718 /nfs/dbraw/zinc/47/47/18/552474718.db2.gz SJHIJQMXBKUUFL-KRWDZBQOSA-N 0 0 518.477 3.956 10 0 KHAERN CCN(CCCNS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)c1ccccc1 ZINC000004734569 552474728 /nfs/dbraw/zinc/47/47/28/552474728.db2.gz NQIYTSCXIVCAMS-UHFFFAOYSA-N 0 0 506.466 3.943 10 0 KHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)C[C@H]1C ZINC000004734580 552474672 /nfs/dbraw/zinc/47/46/72/552474672.db2.gz XSSLUUBMNRKJSZ-CQSZACIVSA-N 0 0 512.857 3.911 10 0 KHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)C[C@@H]1C ZINC000004734584 552474698 /nfs/dbraw/zinc/47/46/98/552474698.db2.gz XSSLUUBMNRKJSZ-AWEZNQCLSA-N 0 0 512.857 3.911 10 0 KHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)C[C@H]1C ZINC000004734590 552474676 /nfs/dbraw/zinc/47/46/76/552474676.db2.gz GBIQYMJZNLIMCU-CQSZACIVSA-N 0 0 512.857 3.911 10 0 KHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)C[C@@H]1C ZINC000004734591 552474710 /nfs/dbraw/zinc/47/47/10/552474710.db2.gz GBIQYMJZNLIMCU-AWEZNQCLSA-N 0 0 512.857 3.911 10 0 KHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)C[C@H]1C ZINC000004734594 552474655 /nfs/dbraw/zinc/47/46/55/552474655.db2.gz UBKAMPDOVQSHAL-MRXNPFEDSA-N 0 0 506.466 3.874 10 0 KHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)C[C@@H]1C ZINC000004734595 552474702 /nfs/dbraw/zinc/47/47/02/552474702.db2.gz UBKAMPDOVQSHAL-INIZCTEOSA-N 0 0 506.466 3.874 10 0 KHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)C[C@H]1C ZINC000004734598 552474715 /nfs/dbraw/zinc/47/47/15/552474715.db2.gz CVXUHDFREOXHQM-QGZVFWFLSA-N 0 0 506.466 3.874 10 0 KHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3cc(C)ccc3C)CC2)C[C@@H]1C ZINC000004734600 552474713 /nfs/dbraw/zinc/47/47/13/552474713.db2.gz CVXUHDFREOXHQM-KRWDZBQOSA-N 0 0 506.466 3.874 10 0 KHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3cccc(C)c3)[C@@H](C)C2)C[C@H]1C ZINC000004734604 552474720 /nfs/dbraw/zinc/47/47/20/552474720.db2.gz PWIMGCVXELWXAT-SJORKVTESA-N 0 0 506.466 3.954 10 0 KHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3ccc(C)cc3)[C@@H](C)C2)C[C@H]1C ZINC000004734621 552474666 /nfs/dbraw/zinc/47/46/66/552474666.db2.gz MGUOJVFQOCIQSL-SJORKVTESA-N 0 0 506.466 3.954 10 0 KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCc3ccc(Cl)cc3)c21 ZINC000004757898 552475943 /nfs/dbraw/zinc/47/59/43/552475943.db2.gz HTOYHROMNDPHIR-UHFFFAOYSA-N 0 0 513.841 3.534 10 0 KHAERN COc1ccc(Cl)cc1NC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)CC2 ZINC000004757955 552476153 /nfs/dbraw/zinc/47/61/53/552476153.db2.gz BXLVWWJYGBYTAY-UHFFFAOYSA-N 0 0 515.813 3.823 10 0 KHAERN COc1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)cc1Cl ZINC000004757957 552476236 /nfs/dbraw/zinc/47/62/36/552476236.db2.gz HMGKQZXMAFZVNA-UHFFFAOYSA-N 0 0 515.813 3.823 10 0 KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(F)cc3Cl)c21 ZINC000004757973 552476192 /nfs/dbraw/zinc/47/61/92/552476192.db2.gz IZWSBJPNIPKAIN-UHFFFAOYSA-N 0 0 503.777 3.953 10 0 KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(Br)cc3)c21 ZINC000004757982 552476203 /nfs/dbraw/zinc/47/62/03/552476203.db2.gz IXNUEACMXFDZIG-UHFFFAOYSA-N 0 0 530.238 3.923 10 0 KHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)C[C@H]1C ZINC000004759529 552476647 /nfs/dbraw/zinc/47/66/47/552476647.db2.gz SNYJCGLHCRMPDR-QGZVFWFLSA-N 0 0 569.953 3.891 10 0 KHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)C[C@@H]1C ZINC000004759530 552476664 /nfs/dbraw/zinc/47/66/64/552476664.db2.gz SNYJCGLHCRMPDR-KRWDZBQOSA-N 0 0 569.953 3.891 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4ccccc4Cl)CC3)c21 ZINC000004765345 552479458 /nfs/dbraw/zinc/47/94/58/552479458.db2.gz FWINCFSBFPGFPX-UHFFFAOYSA-N 0 0 568.921 3.914 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)c21 ZINC000004765351 552479425 /nfs/dbraw/zinc/47/94/25/552479425.db2.gz BJPBCWVLFJTKBR-UHFFFAOYSA-N 0 0 568.921 3.914 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4cc(C)ccc4C)CC3)c21 ZINC000004765353 552479431 /nfs/dbraw/zinc/47/94/31/552479431.db2.gz SBWVOGDQMMDQEF-UHFFFAOYSA-N 0 0 562.530 3.878 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(C)c4)[C@H](C)C3)c21 ZINC000004765358 552479442 /nfs/dbraw/zinc/47/94/42/552479442.db2.gz WQDRCILPUIKALT-LJQANCHMSA-N 0 0 562.530 3.958 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCN(c4cccc(C)c4)[C@@H](C)C3)c21 ZINC000004765362 552479419 /nfs/dbraw/zinc/47/94/19/552479419.db2.gz WQDRCILPUIKALT-IBGZPJMESA-N 0 0 562.530 3.958 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCN(c5ccc(C(C)=O)cc5)CC4)C3)c21 ZINC000004790044 552483182 /nfs/dbraw/zinc/48/31/82/552483182.db2.gz JFWKQMBHUKYBPC-QHCPKHFHSA-N 0 0 631.593 3.700 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN(c5ccc(C(C)=O)cc5)CC4)C3)c21 ZINC000004790046 552483194 /nfs/dbraw/zinc/48/31/94/552483194.db2.gz JFWKQMBHUKYBPC-HSZRJFAPSA-N 0 0 631.593 3.700 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCN(c5ccc(F)cc5)CC4)C3)c21 ZINC000004790049 552483213 /nfs/dbraw/zinc/48/32/13/552483213.db2.gz RALXSGKIJYNMPB-FQEVSTJZSA-N 0 0 607.546 3.637 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN(c5ccc(F)cc5)CC4)C3)c21 ZINC000004790051 552483181 /nfs/dbraw/zinc/48/31/81/552483181.db2.gz RALXSGKIJYNMPB-HXUWFJFHSA-N 0 0 607.546 3.637 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCN(c5ccccc5OC)CC4)C3)c21 ZINC000004790054 552483204 /nfs/dbraw/zinc/48/32/04/552483204.db2.gz AEXNKGBJTZZGNN-NRFANRHFSA-N 0 0 619.582 3.506 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN(c5ccccc5OC)CC4)C3)c21 ZINC000004790057 552483187 /nfs/dbraw/zinc/48/31/87/552483187.db2.gz AEXNKGBJTZZGNN-OAQYLSRUSA-N 0 0 619.582 3.506 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCN(c5ccccc5F)CC4)C3)c21 ZINC000004790060 552483183 /nfs/dbraw/zinc/48/31/83/552483183.db2.gz VTVPYZGRIPJQQP-FQEVSTJZSA-N 0 0 607.546 3.637 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCN(c5ccccc5F)CC4)C3)c21 ZINC000004790064 552483200 /nfs/dbraw/zinc/48/32/00/552483200.db2.gz VTVPYZGRIPJQQP-HXUWFJFHSA-N 0 0 607.546 3.637 10 0 KHAERN O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1CCN1C(=O)NC(c2ccccc2)(c2ccccc2)C1=O ZINC000005086201 552493738 /nfs/dbraw/zinc/49/37/38/552493738.db2.gz WLCYPMVMKCPZML-UHFFFAOYSA-N 0 0 530.584 3.978 10 0 KHAERN [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000005411474 552501487 /nfs/dbraw/zinc/50/14/87/552501487.db2.gz KRCAKIVDAFTTGJ-ARVREXMNSA-N 0 0 576.657 3.540 10 0 KHAERN CCCCCC[C@H]1C(=O)O[C@H](C)[C@H](NC(=O)c2cccc(NC=O)c2OC)C(=O)O[C@@H](C)[C@@H]1OC(=O)CC(C)C ZINC000006041835 561702438 /nfs/dbraw/zinc/70/24/38/561702438.db2.gz IIUDQVZSOWADKF-PROVFDEWSA-N 0 0 562.660 3.783 10 0 KHAERN CO[C@H]1[C@H](C)O[C@@H](O[C@@H]2C=C3CC[C@@H]4[C@H](CC[C@]5(C)[C@@H](c6ccc(=O)oc6)CC[C@]45O)[C@@]3(C)CC2)[C@H](O)[C@@H]1O ZINC000008214606 561705136 /nfs/dbraw/zinc/70/51/36/561705136.db2.gz RKWPZPDLTYBKCL-RVZGXXANSA-N 0 0 544.685 3.668 10 0 in-man KHAERN C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@]12CC[C@H](C)CO2 ZINC000008219592 290717969 /nfs/dbraw/zinc/71/79/69/290717969.db2.gz ZNEIIZNXGCIAAL-TXUJEBAWSA-N 0 0 578.787 3.618 10 0 biogenic,in-vitro KHAERN CO[C@@H]1/C=C/[C@H](C)[C@@H]2O[C@](O)([C@H](C)C(=O)O[C@H](c3ccccc3)CCCC[C@@H]1OC)[C@H](OC)[C@@H](O)[C@@H]2C ZINC000008234406 561705497 /nfs/dbraw/zinc/70/54/97/561705497.db2.gz WPMGNXPRKGXGBO-OFQQMTDKSA-N 0 0 520.663 3.803 10 0 in-vitro KHAERN COc1ccccc1-c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2cccc(C(F)(F)F)c2)n1 ZINC000008299930 552985726 /nfs/dbraw/zinc/98/57/26/552985726.db2.gz SOBDWVOCCISOTJ-SEIRJHJZSA-N 0 0 515.492 3.939 10 0 biogenic KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCc3ccc(Cl)cc3)c21 ZINC000008591785 553082938 /nfs/dbraw/zinc/08/29/38/553082938.db2.gz SYKDGZKWFXWKTL-UHFFFAOYSA-N 0 0 527.868 3.924 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N(CC)Cc3ccccc3)c21 ZINC000008591800 553082951 /nfs/dbraw/zinc/08/29/51/553082951.db2.gz FZKSPOXHJJXRLN-UHFFFAOYSA-N 0 0 507.450 3.961 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCc3ccc(Cl)cc3)c21 ZINC000008591805 553082873 /nfs/dbraw/zinc/08/28/73/553082873.db2.gz SERKXBKFLPBWTK-UHFFFAOYSA-N 0 0 513.841 3.882 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NCCc3ccccc3Cl)c21 ZINC000008591812 553082926 /nfs/dbraw/zinc/08/29/26/553082926.db2.gz KPLNHVQZUQVGAM-UHFFFAOYSA-N 0 0 527.868 3.924 10 0 KHAERN CCOc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)CC1 ZINC000008593052 553084748 /nfs/dbraw/zinc/08/47/48/553084748.db2.gz XMOQJYVBVYHCTQ-UHFFFAOYSA-N 0 0 550.475 3.796 10 0 KHAERN COc1ccc(C)cc1NC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)CC1 ZINC000008593055 553084928 /nfs/dbraw/zinc/08/49/28/553084928.db2.gz BFSSSICWTSYPRT-UHFFFAOYSA-N 0 0 550.475 3.715 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4F)CC3)c21 ZINC000008593065 553084903 /nfs/dbraw/zinc/08/49/03/553084903.db2.gz CYFYPJGPCFKKBV-UHFFFAOYSA-N 0 0 538.439 3.927 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4ccc(F)cc4)C3)c21 ZINC000008593301 553085355 /nfs/dbraw/zinc/08/53/55/553085355.db2.gz AWBKCFMXOYLRQJ-SFHVURJKSA-N 0 0 552.466 3.604 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccc(F)cc4)C3)c21 ZINC000008593303 553085350 /nfs/dbraw/zinc/08/53/50/553085350.db2.gz AWBKCFMXOYLRQJ-GOSISDBHSA-N 0 0 552.466 3.604 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(OC)cc4OC)C3)c21 ZINC000008593706 553086332 /nfs/dbraw/zinc/08/63/32/553086332.db2.gz QRXODKVUTUJWRR-KRWDZBQOSA-N 0 0 580.501 3.805 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccc(OC)cc4OC)C3)c21 ZINC000008593707 553086272 /nfs/dbraw/zinc/08/62/72/553086272.db2.gz QRXODKVUTUJWRR-QGZVFWFLSA-N 0 0 580.501 3.805 10 0 KHAERN CCCN(CCC)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)C1 ZINC000008593744 553086513 /nfs/dbraw/zinc/08/65/13/553086513.db2.gz RHXJOUFZLFMILR-GOSISDBHSA-N 0 0 528.513 3.798 10 0 KHAERN CCCN(CCC)C(=O)[C@H]1CCCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)C1 ZINC000008593745 553086506 /nfs/dbraw/zinc/08/65/06/553086506.db2.gz RHXJOUFZLFMILR-SFHVURJKSA-N 0 0 528.513 3.798 10 0 KHAERN CCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Br)cc4c3N(C(=O)CC)CC4)C2)c1 ZINC000008593749 553086557 /nfs/dbraw/zinc/08/65/57/553086557.db2.gz BSHSJZHSBPWCOE-IBGZPJMESA-N 0 0 592.512 3.964 10 0 KHAERN CCOC(=O)c1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cc(Br)cc4c3N(C(=O)CC)CC4)C2)c1 ZINC000008593750 553086536 /nfs/dbraw/zinc/08/65/36/553086536.db2.gz BSHSJZHSBPWCOE-LJQANCHMSA-N 0 0 592.512 3.964 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4cccc(F)c4)C3)c21 ZINC000008593759 553086517 /nfs/dbraw/zinc/08/65/17/553086517.db2.gz UQFHXSFDKZKESL-INIZCTEOSA-N 0 0 538.439 3.927 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4cccc(F)c4)C3)c21 ZINC000008593760 553086554 /nfs/dbraw/zinc/08/65/54/553086554.db2.gz UQFHXSFDKZKESL-MRXNPFEDSA-N 0 0 538.439 3.927 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)NCc4ccc(C)cc4)C3)c21 ZINC000008593769 553086541 /nfs/dbraw/zinc/08/65/41/553086541.db2.gz GRCPSEVAFUBLIF-FQEVSTJZSA-N 0 0 548.503 3.774 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCc4ccc(C)cc4)C3)c21 ZINC000008593771 553086650 /nfs/dbraw/zinc/08/66/50/553086650.db2.gz GRCPSEVAFUBLIF-HXUWFJFHSA-N 0 0 548.503 3.774 10 0 KHAERN CN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000008594241 553087419 /nfs/dbraw/zinc/08/74/19/553087419.db2.gz GQBVMFPJWUVDTA-UHFFFAOYSA-N 0 0 505.434 3.571 10 0 KHAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NCc1ccccc1Cl ZINC000008594243 553087376 /nfs/dbraw/zinc/08/73/76/553087376.db2.gz FYHOXOCSVITYPH-UHFFFAOYSA-N 0 0 525.852 3.882 10 0 KHAERN Cc1ccc(CNC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 ZINC000008594249 553087627 /nfs/dbraw/zinc/08/76/27/553087627.db2.gz OKTKFLYQHRYYSS-UHFFFAOYSA-N 0 0 505.434 3.537 10 0 KHAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)N1CCN(c2cccc(Cl)c2)CC1 ZINC000008594257 553087642 /nfs/dbraw/zinc/08/76/42/553087642.db2.gz OBQRTUTUYIXCCF-UHFFFAOYSA-N 0 0 580.932 3.914 10 0 KHAERN Cc1ccc(C)c(N2CCN(C(=O)CCS(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)CC2)c1 ZINC000008594259 553087644 /nfs/dbraw/zinc/08/76/44/553087644.db2.gz AEJYCXKOSCRFBQ-UHFFFAOYSA-N 0 0 574.541 3.878 10 0 KHAERN CC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1 ZINC000008594264 553087703 /nfs/dbraw/zinc/08/77/03/553087703.db2.gz SGQKVIPNJDQDCM-UHFFFAOYSA-N 0 0 519.417 3.753 10 0 KHAERN CCN(Cc1ccccc1)C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000008594276 553087599 /nfs/dbraw/zinc/08/75/99/553087599.db2.gz OYPPRGXOEBHRKL-UHFFFAOYSA-N 0 0 519.461 3.961 10 0 KHAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NCc1ccc(Cl)cc1 ZINC000008609553 553100133 /nfs/dbraw/zinc/10/01/33/553100133.db2.gz HOUGCOBOZWVKMM-UHFFFAOYSA-N 0 0 525.852 3.882 10 0 KHAERN CCN(CC)S(=O)(=O)c1ccc(N2CCOCC2)c(NS(=O)(=O)c2cc(C(C)(C)C)ccc2C)c1 ZINC000008686917 561707628 /nfs/dbraw/zinc/70/76/28/561707628.db2.gz BTNASDTVESQGPX-UHFFFAOYSA-N 0 0 523.721 3.960 10 0 KHAERN CC[C@@](C)(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1ccc(OC)cc1)C(=O)CN1c2ccccc2C(=O)C1=O ZINC000008694373 553119352 /nfs/dbraw/zinc/11/93/52/553119352.db2.gz NPIYJIXGODFWAO-XIFFEERXSA-N 0 0 584.673 3.897 10 0 KHAERN CC[C@](C)(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1ccc(OC)cc1)C(=O)CN1c2ccccc2C(=O)C1=O ZINC000008694374 553119349 /nfs/dbraw/zinc/11/93/49/553119349.db2.gz NPIYJIXGODFWAO-MGBGTMOVSA-N 0 0 584.673 3.897 10 0 KHAERN CC(C)(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1cccnc1)C(=O)CN1C[C@H](c2ccccc2)NC1=S ZINC000008695878 553124043 /nfs/dbraw/zinc/12/40/43/553124043.db2.gz GAVQGZLCIDYQAX-HHHXNRCGSA-N 0 0 572.735 3.596 10 0 KHAERN CC(C)(C(=O)Nc1ccc(N2CCOCC2)cc1)N(Cc1cccnc1)C(=O)CN1C[C@@H](c2ccccc2)NC1=S ZINC000008695879 553124048 /nfs/dbraw/zinc/12/40/48/553124048.db2.gz GAVQGZLCIDYQAX-MHZLTWQESA-N 0 0 572.735 3.596 10 0 KHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)CCC(=O)Nc2ccc(F)cc2F)C[C@H]1C ZINC000009560336 553280391 /nfs/dbraw/zinc/28/03/91/553280391.db2.gz KZVFMZYVGVEIRV-LLVKDONJSA-N 0 0 501.349 3.827 10 0 KHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)CCC(=O)Nc2ccc(F)cc2F)C[C@@H]1C ZINC000009560337 553280369 /nfs/dbraw/zinc/28/03/69/553280369.db2.gz KZVFMZYVGVEIRV-NSHDSACASA-N 0 0 501.349 3.827 10 0 KHAERN COc1cccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1 ZINC000009604503 553287177 /nfs/dbraw/zinc/28/71/77/553287177.db2.gz KAZKECXVADTVDG-UHFFFAOYSA-N 0 0 507.406 3.559 10 0 KHAERN COc1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 ZINC000009604505 553287188 /nfs/dbraw/zinc/28/71/88/553287188.db2.gz DKIGKUYCDSAMDB-UHFFFAOYSA-N 0 0 507.406 3.559 10 0 KHAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)N1CCc2ccccc21 ZINC000009604537 553287336 /nfs/dbraw/zinc/28/73/36/553287336.db2.gz FGNWMTZPDLAUEX-UHFFFAOYSA-N 0 0 503.418 3.501 10 0 KHAERN CCOc1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 ZINC000009604548 553287313 /nfs/dbraw/zinc/28/73/13/553287313.db2.gz YMEYSUGRWGOMCF-UHFFFAOYSA-N 0 0 521.433 3.949 10 0 KHAERN Cc1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1F ZINC000009604611 553287358 /nfs/dbraw/zinc/28/73/58/553287358.db2.gz NNGFFERXGAFENM-UHFFFAOYSA-N 0 0 509.397 3.998 10 0 KHAERN CCOc1ccccc1NC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000009604615 553287318 /nfs/dbraw/zinc/28/73/18/553287318.db2.gz YDUDTDNSKZBVQW-UHFFFAOYSA-N 0 0 521.433 3.949 10 0 KHAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)Nc1ccc(F)c(F)c1 ZINC000009604620 553287310 /nfs/dbraw/zinc/28/73/10/553287310.db2.gz WLJTZTPVLMNQMZ-UHFFFAOYSA-N 0 0 513.360 3.829 10 0 KHAERN COc1ccc(C)cc1NC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000009604634 553287384 /nfs/dbraw/zinc/28/73/84/553287384.db2.gz SSPSGIVRJTWSIO-UHFFFAOYSA-N 0 0 521.433 3.868 10 0 KHAERN Cc1cccc(N(C)C(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1 ZINC000009604640 553287320 /nfs/dbraw/zinc/28/73/20/553287320.db2.gz ZNLIANODFFTBCY-UHFFFAOYSA-N 0 0 505.434 3.883 10 0 KHAERN COc1ccc(N(C)C(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 ZINC000009604670 553287379 /nfs/dbraw/zinc/28/73/79/553287379.db2.gz YOVMVVYGBSRSPD-UHFFFAOYSA-N 0 0 521.433 3.584 10 0 KHAERN Cc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)N3CCN(c4ccc(C)cc4)[C@@H](C)C3)C(C)C)cc2s1 ZINC000009612380 553289851 /nfs/dbraw/zinc/28/98/51/553289851.db2.gz HNOAURCBBUZKOH-MHECFPHRSA-N 0 0 500.690 3.953 10 0 KHAERN Cc1nc2ccc(S(=O)(=O)N[C@@H](C(=O)N3CCN(c4ccc(C)cc4)[C@H](C)C3)C(C)C)cc2s1 ZINC000009612381 553289853 /nfs/dbraw/zinc/28/98/53/553289853.db2.gz HNOAURCBBUZKOH-HOYKHHGWSA-N 0 0 500.690 3.953 10 0 KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)Nc4ccccc4C)CC3)c21 ZINC000009615036 553290301 /nfs/dbraw/zinc/29/03/01/553290301.db2.gz YPXVYXWJIDEVPW-UHFFFAOYSA-N 0 0 520.449 3.706 10 0 KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(C)c4)CC3)c21 ZINC000009615040 553290292 /nfs/dbraw/zinc/29/02/92/553290292.db2.gz CITLWJWJTUGZQI-UHFFFAOYSA-N 0 0 520.449 3.706 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)N4CCCC[C@@H]4C)CC3)c21 ZINC000009615062 553290222 /nfs/dbraw/zinc/29/02/22/553290222.db2.gz PYCPQJBHFDEHBP-INIZCTEOSA-N 0 0 526.497 3.550 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)N4CCCC[C@H]4C)CC3)c21 ZINC000009615069 553290308 /nfs/dbraw/zinc/29/03/08/553290308.db2.gz PYCPQJBHFDEHBP-MRXNPFEDSA-N 0 0 526.497 3.550 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)NC4CCCCC4)C3)c21 ZINC000009615937 553290699 /nfs/dbraw/zinc/29/06/99/553290699.db2.gz FSSGWUSTPWTPBD-KRWDZBQOSA-N 0 0 526.497 3.598 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NC4CCCCC4)C3)c21 ZINC000009615942 553290613 /nfs/dbraw/zinc/29/06/13/553290613.db2.gz FSSGWUSTPWTPBD-QGZVFWFLSA-N 0 0 526.497 3.598 10 0 KHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000009673550 553294101 /nfs/dbraw/zinc/29/41/01/553294101.db2.gz XYCPEQIHMLIHMW-UHFFFAOYSA-N 0 0 510.573 3.513 10 0 KHAERN Cc1ccc(C)c(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccccc3)CC2)c1 ZINC000009673554 553294074 /nfs/dbraw/zinc/29/40/74/553294074.db2.gz MPKFKJMUBTXZCI-UHFFFAOYSA-N 0 0 520.637 3.991 10 0 KHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)N1CCN(c2ccccc2F)CC1 ZINC000009673555 553294306 /nfs/dbraw/zinc/29/43/06/553294306.db2.gz DOZCYQNNKUVPSJ-UHFFFAOYSA-N 0 0 510.573 3.513 10 0 KHAERN Cc1cccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccccc3)CC2)c1C ZINC000009673556 553294319 /nfs/dbraw/zinc/29/43/19/553294319.db2.gz BQKROESGWSGNNC-UHFFFAOYSA-N 0 0 520.637 3.991 10 0 KHAERN Cc1ccc(Cn2c3nnc(CCC(=O)N4CCN(c5ccccc5)CC4)n3c3ccccc3c2=O)cc1 ZINC000009831396 553309372 /nfs/dbraw/zinc/30/93/72/553309372.db2.gz WAPPGZRTHMVBBP-UHFFFAOYSA-N 0 0 506.610 3.682 10 0 KHAERN COc1ccc(CCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(C)cc2)cc1OC ZINC000009831399 553309377 /nfs/dbraw/zinc/30/93/77/553309377.db2.gz BKFXZWXLYOOMAC-UHFFFAOYSA-N 0 0 525.609 3.710 10 0 KHAERN Cc1ccc(Cn2c3nnc(CCC(=O)N4CCN(c5ccc(F)cc5)CC4)n3c3ccccc3c2=O)cc1 ZINC000009831405 553309426 /nfs/dbraw/zinc/30/94/26/553309426.db2.gz KEEAMTUTPQFAOL-UHFFFAOYSA-N 0 0 524.600 3.821 10 0 KHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)NCc1ccc2c(c1)OCO2 ZINC000009831513 553309492 /nfs/dbraw/zinc/30/94/92/553309492.db2.gz LHGOAWGFLLFBEF-UHFFFAOYSA-N 0 0 515.957 3.724 10 0 KHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)N1CCN(c2ccccc2)CC1 ZINC000009831549 553309500 /nfs/dbraw/zinc/30/95/00/553309500.db2.gz ZKMRPLPIVJFJLW-UHFFFAOYSA-N 0 0 506.610 3.568 10 0 KHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000009831556 553309471 /nfs/dbraw/zinc/30/94/71/553309471.db2.gz AKRQGGHIIMKEHE-UHFFFAOYSA-N 0 0 524.600 3.707 10 0 KHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)N1CCN(c2ccccc2F)CC1 ZINC000009831564 553309787 /nfs/dbraw/zinc/30/97/87/553309787.db2.gz JYIMMOUSIXSNFE-UHFFFAOYSA-N 0 0 524.600 3.707 10 0 KHAERN Cc1cccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4CCC(C)C)CC2)c1C ZINC000009831588 553309790 /nfs/dbraw/zinc/30/97/90/553309790.db2.gz LIXHVOBKPYLVIO-UHFFFAOYSA-N 0 0 500.647 3.989 10 0 KHAERN Cc1ccc(C)c(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4CCCOC(C)C)CC2)c1 ZINC000009831633 553309806 /nfs/dbraw/zinc/30/98/06/553309806.db2.gz WZCWIQVHDKPSMC-UHFFFAOYSA-N 0 0 530.673 3.758 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(C(C)=O)cc3)c21 ZINC000009841353 553310882 /nfs/dbraw/zinc/31/08/82/553310882.db2.gz PKLYSTFMHCITSB-UHFFFAOYSA-N 0 0 507.406 3.753 10 0 KHAERN CCOc1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)cc1 ZINC000009841379 553310896 /nfs/dbraw/zinc/31/08/96/553310896.db2.gz MLOFHZWFJDVSBP-UHFFFAOYSA-N 0 0 509.422 3.949 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N3CCCc4ccccc43)c21 ZINC000009841380 553310913 /nfs/dbraw/zinc/31/09/13/553310913.db2.gz XZNGQTKVHUEBII-UHFFFAOYSA-N 0 0 505.434 3.891 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3cccc(C(C)=O)c3)c21 ZINC000009841381 553311089 /nfs/dbraw/zinc/31/10/89/553311089.db2.gz YMKFFJBBFMMSKL-UHFFFAOYSA-N 0 0 507.406 3.753 10 0 KHAERN CCOc1ccccc1NC(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)CC)CC2 ZINC000009841400 553311111 /nfs/dbraw/zinc/31/11/11/553311111.db2.gz XOHAPIRFLTXPTQ-UHFFFAOYSA-N 0 0 509.422 3.949 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(F)c(F)c3)c21 ZINC000009841437 553311092 /nfs/dbraw/zinc/31/10/92/553311092.db2.gz PTWVTBDMQOYZOJ-UHFFFAOYSA-N 0 0 501.349 3.829 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3cc(C)ccc3OC)c21 ZINC000009841440 553311097 /nfs/dbraw/zinc/31/10/97/553311097.db2.gz WAXNUSQVSPYJQO-UHFFFAOYSA-N 0 0 509.422 3.868 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N(C)c3ccc(OC)cc3)c21 ZINC000009841450 553311103 /nfs/dbraw/zinc/31/11/03/553311103.db2.gz AURBDADNMLUUEE-UHFFFAOYSA-N 0 0 509.422 3.584 10 0 KHAERN CCOc1ccc(CCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CCCOC(C)C)cc1 ZINC000009968965 553322179 /nfs/dbraw/zinc/32/21/79/553322179.db2.gz PRUFTYMTTZOGNC-UHFFFAOYSA-N 0 0 505.619 3.550 10 0 KHAERN O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)C1)N1CCC[C@H]1CO ZINC000011841853 553343766 /nfs/dbraw/zinc/34/37/66/553343766.db2.gz XMCPUNTZHBBSCK-QUCCMNQESA-N 0 0 515.532 3.701 10 0 KHAERN O=C([C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)C1)N1CCC[C@H]1CO ZINC000011841855 553343738 /nfs/dbraw/zinc/34/37/38/553343738.db2.gz XMCPUNTZHBBSCK-ICSRJNTNSA-N 0 0 515.532 3.701 10 0 KHAERN O=C(CCc1ccc2c(c1)OCO2)N1CCN(c2cccc3c2C(=O)N(Cc2cccc(F)c2)C3=O)CC1 ZINC000011881788 553348548 /nfs/dbraw/zinc/34/85/48/553348548.db2.gz XHGOLJYIAQCQRS-UHFFFAOYSA-N 0 0 515.541 3.632 10 0 KHAERN Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N(C)[C@H](C)c5ccco5)C4)c3C2=O)n1 ZINC000012157459 553352934 /nfs/dbraw/zinc/35/29/34/553352934.db2.gz KJXBVSUDGZLGEK-NHCUHLMSSA-N 0 0 503.603 3.825 10 0 KHAERN Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N(C)[C@@H](C)c5ccco5)C4)c3C2=O)n1 ZINC000012157464 553353002 /nfs/dbraw/zinc/35/30/02/553353002.db2.gz KJXBVSUDGZLGEK-LEWJYISDSA-N 0 0 503.603 3.825 10 0 KHAERN Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N(C)[C@H](C)c5ccco5)C4)c3C2=O)n1 ZINC000012157470 553353005 /nfs/dbraw/zinc/35/30/05/553353005.db2.gz KJXBVSUDGZLGEK-RTWAWAEBSA-N 0 0 503.603 3.825 10 0 KHAERN Cc1cc(C)n(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N(C)[C@@H](C)c5ccco5)C4)c3C2=O)n1 ZINC000012157477 553352949 /nfs/dbraw/zinc/35/29/49/553352949.db2.gz KJXBVSUDGZLGEK-SFTDATJTSA-N 0 0 503.603 3.825 10 0 KHAERN COc1ccc(OC)c(S(=O)(=O)N(Cc2ccc(OCc3ccccn3)cc2)[C@H]2CCCCNC2=O)c1 ZINC000012167333 553353226 /nfs/dbraw/zinc/35/32/26/553353226.db2.gz MBWAMECJFHMPNT-DEOSSOPVSA-N 0 0 525.627 3.537 10 0 KHAERN COc1ccc(CCN2C(=O)CC[C@@H]3CN(C(=O)c4cccc(N5CCCC5=O)c4)CC[C@@H]32)cc1OC ZINC000012197968 553354089 /nfs/dbraw/zinc/35/40/89/553354089.db2.gz OSHLBJBUKMVOLD-VWNXMTODSA-N 0 0 505.615 3.526 10 0 KHAERN COc1cc(C(=O)N(Cc2ccc(OCc3ccccn3)cc2)[C@H]2CCCCNC2=O)cc(OC)c1OC ZINC000012244566 553354823 /nfs/dbraw/zinc/35/48/23/553354823.db2.gz IGSMMNHBLLRIEV-DEOSSOPVSA-N 0 0 519.598 3.998 10 0 KHAERN O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)C1)N1CCC[C@@H](O)C1 ZINC000012246906 553355265 /nfs/dbraw/zinc/35/52/65/553355265.db2.gz WUMROLXURGTYGD-UYAOXDASSA-N 0 0 515.532 3.701 10 0 KHAERN O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)C1)N1CCC[C@H](O)C1 ZINC000012246907 553355219 /nfs/dbraw/zinc/35/52/19/553355219.db2.gz WUMROLXURGTYGD-QUCCMNQESA-N 0 0 515.532 3.701 10 0 KHAERN O=C([C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)C1)N1CCC[C@@H](O)C1 ZINC000012246908 553355205 /nfs/dbraw/zinc/35/52/05/553355205.db2.gz WUMROLXURGTYGD-AZUAARDMSA-N 0 0 515.532 3.701 10 0 KHAERN O=C([C@H]1CCCN(c2cccc3c2C(=O)N(Cc2cccc(C(F)(F)F)c2)C3=O)C1)N1CCC[C@H](O)C1 ZINC000012246909 553355226 /nfs/dbraw/zinc/35/52/26/553355226.db2.gz WUMROLXURGTYGD-ICSRJNTNSA-N 0 0 515.532 3.701 10 0 KHAERN Cc1ccccc1N1CCN(C(=O)C2CCN(c3cccc4c3C(=O)N(Cc3ccncc3)C4=O)CC2)CC1 ZINC000012247742 553355243 /nfs/dbraw/zinc/35/52/43/553355243.db2.gz LHVARDWEKIGHAY-UHFFFAOYSA-N 0 0 523.637 3.751 10 0 KHAERN Cc1cc(C)n(-c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc(OC(F)(F)F)cc4)CC3)cc2)n1 ZINC000013137717 561711442 /nfs/dbraw/zinc/71/14/42/561711442.db2.gz AOPPVGHSRDUHBN-UHFFFAOYSA-N 0 0 508.522 3.534 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4ccc(C)cc4)[C@@H](C)C3)c21 ZINC000013786460 553490625 /nfs/dbraw/zinc/49/06/25/553490625.db2.gz JGCMJPZESNHALO-KRWDZBQOSA-N 0 0 506.466 3.956 10 0 KHAERN Cc1cccc(N2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)C[C@H]2C)c1 ZINC000013786463 553490731 /nfs/dbraw/zinc/49/07/31/553490731.db2.gz SICIMZCYEHXGHW-QGZVFWFLSA-N 0 0 518.477 3.956 10 0 KHAERN Cc1ccc(N2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(=O)C3CC3)CC4)C[C@H]2C)cc1 ZINC000013786469 553490848 /nfs/dbraw/zinc/49/08/48/553490848.db2.gz SJHIJQMXBKUUFL-QGZVFWFLSA-N 0 0 518.477 3.956 10 0 KHAERN CCN(CC)C(=O)CO[C@@H]1CN(C(=O)c2cccc(-c3ccco3)c2)CC(=O)N(Cc2ccc(OC)cc2)C1 ZINC000014541585 553518873 /nfs/dbraw/zinc/51/88/73/553518873.db2.gz DYCQRYOHBSLPTP-SANMLTNESA-N 0 0 533.625 3.693 10 0 KHAERN CCN(CC)C(=O)CO[C@H]1CN(C(=O)c2cccc(-c3ccco3)c2)CC(=O)N(Cc2ccc(OC)cc2)C1 ZINC000014541586 553518865 /nfs/dbraw/zinc/51/88/65/553518865.db2.gz DYCQRYOHBSLPTP-AREMUKBSSA-N 0 0 533.625 3.693 10 0 KHAERN COC(=O)c1ccccc1NC(=O)N1CCC[C@@H](O)[C@H](NC(=O)c2ccc(OCc3ccccc3)cc2)C1 ZINC000015671867 291812515 /nfs/dbraw/zinc/81/25/15/291812515.db2.gz CEZMUPIIHFXQQR-CLJLJLNGSA-N 0 0 517.582 3.839 10 0 KHAERN CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 ZINC000017654603 561757603 /nfs/dbraw/zinc/75/76/03/561757603.db2.gz DHLFJZAIZCMWEO-JDGFICQVSA-N 0 0 551.750 3.948 10 0 KHAERN O=c1c2cc(I)cc(I)c2ncn1Cc1ccc(F)cc1 ZINC000017729064 553599277 /nfs/dbraw/zinc/59/92/77/553599277.db2.gz SEVPWRNOAUDEJI-UHFFFAOYSA-N 0 0 506.056 3.793 10 0 KHAERN COc1ccc([C@H]2[C@@H](C(=O)NC[C@@H]3COc4ccccc4O3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000020113030 553695034 /nfs/dbraw/zinc/69/50/34/553695034.db2.gz YUSNBNMADPXDGA-VHEIIQRDSA-N 0 0 518.566 3.579 10 0 KHAERN COc1ccc([C@H]2[C@H](C(=O)NC[C@@H]3COc4ccccc4O3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1 ZINC000020113034 553695199 /nfs/dbraw/zinc/69/51/99/553695199.db2.gz YUSNBNMADPXDGA-MERSGSKISA-N 0 0 518.566 3.579 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCN(c4cccc(C)c4)[C@@H](C)C3)c21 ZINC000020114062 553695428 /nfs/dbraw/zinc/69/54/28/553695428.db2.gz OUHTWEODNQTZIZ-KRWDZBQOSA-N 0 0 506.466 3.956 10 0 KHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3cccc(C)c3)[C@H](C)C2)C[C@H]1C ZINC000020114111 553695783 /nfs/dbraw/zinc/69/57/83/553695783.db2.gz PWIMGCVXELWXAT-IAGOWNOFSA-N 0 0 506.466 3.954 10 0 KHAERN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)N2CCN(c3ccc(C)cc3)[C@H](C)C2)C[C@H]1C ZINC000020114119 553695765 /nfs/dbraw/zinc/69/57/65/553695765.db2.gz MGUOJVFQOCIQSL-IAGOWNOFSA-N 0 0 506.466 3.954 10 0 KHAERN O=C(C1CCN(c2cccc3c2C(=O)N(Cc2nccs2)C3=O)CC1)N1CCN(Cc2ccccc2)CC1 ZINC000020149508 553594647 /nfs/dbraw/zinc/59/46/47/553594647.db2.gz SEOHJAODMVVYSE-UHFFFAOYSA-N 0 0 529.666 3.500 10 0 KHAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)Nc1cc(F)ccc1F ZINC000020156296 553600022 /nfs/dbraw/zinc/60/00/22/553600022.db2.gz NKUVTWAIPSHIIN-UHFFFAOYSA-N 0 0 513.360 3.829 10 0 KHAERN CCN(C(=O)CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)c1ccccc1 ZINC000020156310 553600104 /nfs/dbraw/zinc/60/01/04/553600104.db2.gz NMZNEDGEAIBFGH-UHFFFAOYSA-N 0 0 505.434 3.965 10 0 KHAERN CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](CC(C)C)C(=O)Nc3ccc(C)cc3Br)ccc21 ZINC000020232748 553618596 /nfs/dbraw/zinc/61/85/96/553618596.db2.gz HNZKVZLOTWOOBN-OAQYLSRUSA-N 0 0 522.465 3.998 10 0 KHAERN CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](CC(C)C)C(=O)Nc3ccc(C)cc3Br)ccc21 ZINC000020232751 553618601 /nfs/dbraw/zinc/61/86/01/553618601.db2.gz HNZKVZLOTWOOBN-NRFANRHFSA-N 0 0 522.465 3.998 10 0 KHAERN Cc1nc2ccc(S(=O)(=O)N[C@H](C(=O)N3CCN(c4ccc(C)cc4)[C@@H](C)C3)C(C)C)cc2s1 ZINC000020326424 553638829 /nfs/dbraw/zinc/63/88/29/553638829.db2.gz HNOAURCBBUZKOH-UUOWRZLLSA-N 0 0 500.690 3.953 10 0 KHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1 ZINC000020378231 553643550 /nfs/dbraw/zinc/64/35/50/553643550.db2.gz RHMKBEQSWUREHK-UHFFFAOYSA-N 0 0 524.600 3.509 10 0 KHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)N1CCN(Cc2ccccc2)CC1 ZINC000020378285 553643580 /nfs/dbraw/zinc/64/35/80/553643580.db2.gz HMGBIPHXHXQEJR-UHFFFAOYSA-N 0 0 520.637 3.564 10 0 KHAERN CC1=C(C(=O)OC(C)(C)C)[C@]2(c3ccccc3-c3oc(N)nc32)C(=O)N1CC(=O)OCc1ccccc1 ZINC000020569056 553674307 /nfs/dbraw/zinc/67/43/07/553674307.db2.gz RVWNUYLFXDXFFK-NDEPHWFRSA-N 0 0 501.539 3.725 10 0 KHAERN CC1=C(C(=O)OC(C)(C)C)[C@@]2(c3ccccc3-c3oc(N)nc32)C(=O)N1CC(=O)OCc1ccccc1 ZINC000020569057 553674225 /nfs/dbraw/zinc/67/42/25/553674225.db2.gz RVWNUYLFXDXFFK-MUUNZHRXSA-N 0 0 501.539 3.725 10 0 KHAERN CCCCOC(=O)c1c(N)/c(=C\c2ccc(C)cc2)c2n1C(=O)[C@H](c1ccc(C)cc1)SC=2C(=O)OC ZINC000020583448 553676652 /nfs/dbraw/zinc/67/66/52/553676652.db2.gz DZHSWWMLZIZDOG-JYACYGOOSA-N 0 0 518.635 3.882 10 0 KHAERN CCCCOC(=O)c1c(N)/c(=C\c2ccc(C)cc2)c2n1C(=O)[C@@H](c1ccc(C)cc1)SC=2C(=O)OC ZINC000020583451 553676687 /nfs/dbraw/zinc/67/66/87/553676687.db2.gz DZHSWWMLZIZDOG-KZTQLJDNSA-N 0 0 518.635 3.882 10 0 KHAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(C(C)C)cc3)n2-c2oc(N)nc2[C@@H]1c1ccc(C(C)C)cc1 ZINC000020609514 553678443 /nfs/dbraw/zinc/67/84/43/553678443.db2.gz UPCOCAMIIAVCPU-VKIDYWOHSA-N 0 0 513.594 3.936 10 0 KHAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc(C(C)C)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(C(C)C)cc1 ZINC000020609515 553678364 /nfs/dbraw/zinc/67/83/64/553678364.db2.gz UPCOCAMIIAVCPU-DWFNGTSHSA-N 0 0 513.594 3.936 10 0 KHAERN COC(=O)c1ccc(CO[C@@H](CN2CCN(C(=O)c3cc(C)n(C)n3)CC2)c2ccc(Cl)cc2)cc1 ZINC000023433785 553776094 /nfs/dbraw/zinc/77/60/94/553776094.db2.gz YETINDYXEMVFCP-VWLOTQADSA-N 0 0 511.022 3.884 10 0 KHAERN COC(=O)c1ccc(CO[C@H](CN2CCN(C(=O)c3cc(C)n(C)n3)CC2)c2ccc(Cl)cc2)cc1 ZINC000023433788 553776139 /nfs/dbraw/zinc/77/61/39/553776139.db2.gz YETINDYXEMVFCP-RUZDIDTESA-N 0 0 511.022 3.884 10 0 KHAERN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](NC(=O)c1c(F)cccc1F)C(C)C ZINC000025390265 561762602 /nfs/dbraw/zinc/76/26/02/561762602.db2.gz YYFRKVHSUJCLII-XMMPIXPASA-N 0 0 505.562 3.992 10 0 KHAERN CCCCCC(=O)OC[C@@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000025962869 561762901 /nfs/dbraw/zinc/76/29/01/561762901.db2.gz URTKPOVVQZNBPW-QFIPXVFZSA-N 0 0 602.681 3.829 10 0 KHAERN CCCCCC(=O)OC[C@H]1CN(C(=O)c2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000025962873 561762882 /nfs/dbraw/zinc/76/28/82/561762882.db2.gz URTKPOVVQZNBPW-JOCHJYFZSA-N 0 0 602.681 3.829 10 0 KHAERN CO[C@H]1c2cc(O)cc(c2O)NC(=O)/C(C)=C/C=C\[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@@H](O)[C@@H](OC)C[C@@H]1C ZINC000027208379 561846413 /nfs/dbraw/zinc/84/64/13/561846413.db2.gz QCXSABHHRSWSID-OOJAHTAHSA-N 0 0 562.660 3.703 10 0 KHAERN CCc1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1O ZINC000027620045 561872350 /nfs/dbraw/zinc/87/23/50/561872350.db2.gz TUBXPDQBBUKDHE-AWEZNQCLSA-N 0 0 553.134 3.911 10 0 KHAERN CC(=O)c1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1O ZINC000027624582 561872927 /nfs/dbraw/zinc/87/29/27/561872927.db2.gz SQPUZZAEFDULPR-AWEZNQCLSA-N 0 0 567.117 3.551 10 0 KHAERN Cc1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1O ZINC000027624628 561872936 /nfs/dbraw/zinc/87/29/36/561872936.db2.gz HYJPABWHKVJCIP-ZDUSSCGKSA-N 0 0 539.107 3.657 10 0 KHAERN COC(=O)c1cccn1CC(I)=C(I)I ZINC000027648898 561876185 /nfs/dbraw/zinc/87/61/85/561876185.db2.gz PLJDYNWAISWYIO-UHFFFAOYSA-N 0 0 542.880 3.749 10 0 KHAERN Cc1cc(C[C@H]([NH3+])C(=O)[O-])cc(I)c1Oc1ccc(O)c(I)c1 ZINC000028351099 561915492 /nfs/dbraw/zinc/91/54/92/561915492.db2.gz RWDZYQIFPJJBHE-ZDUSSCGKSA-N 0 0 539.107 3.657 10 0 KHAERN Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CC[C@@H](O)NC1=O ZINC000028766263 553843547 /nfs/dbraw/zinc/84/35/47/553843547.db2.gz HECSHMHYHYDFLR-LYKQQZMYSA-N 0 0 644.813 3.647 10 0 in-vitro KHAERN Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CC[C@H](O)NC1=O ZINC000028766266 553843684 /nfs/dbraw/zinc/84/36/84/553843684.db2.gz HECSHMHYHYDFLR-JOBLXHLTSA-N 0 0 644.813 3.647 10 0 in-vitro KHAERN Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)N1CCC(=O)NC1=O ZINC000028766363 553843599 /nfs/dbraw/zinc/84/35/99/553843599.db2.gz PSUMJBRVYHIASB-MEROQGEASA-N 0 0 642.797 3.855 10 0 in-vitro KHAERN Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(C(=O)N4CCS(=O)(=O)CC4)cc3)nc12 ZINC000028957643 561983287 /nfs/dbraw/zinc/98/32/87/561983287.db2.gz NMSHJWKGPWRUSI-UHFFFAOYSA-N 0 0 524.002 3.973 10 0 KHAERN Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(S(=O)(=O)N4CCNCC4)cc3)nc12 ZINC000028957672 561983271 /nfs/dbraw/zinc/98/32/71/561983271.db2.gz PDEWZRGITAXNMH-UHFFFAOYSA-N 0 0 511.007 3.697 10 0 KHAERN CS(=O)(=O)c1ccccc1-c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)nc1 ZINC000028979608 561988245 /nfs/dbraw/zinc/98/82/45/561988245.db2.gz DOQDNPCVZCNUQZ-YLZCUGDYSA-N 0 0 538.072 3.563 10 0 KHAERN O=C(Nc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(C[C@@H](O)COc2ccccc2C(=O)Nc2ccccc2)CC1 ZINC000029747452 553847598 /nfs/dbraw/zinc/84/75/98/553847598.db2.gz ACIFKDNILVRXFU-LOYHVIPDSA-N 0 0 624.738 3.988 10 0 KHAERN O=C(Nc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(C[C@H](O)COc2ccccc2C(=O)Nc2ccccc2)CC1 ZINC000029747453 553847571 /nfs/dbraw/zinc/84/75/71/553847571.db2.gz ACIFKDNILVRXFU-RNPORBBMSA-N 0 0 624.738 3.988 10 0 KHAERN O=C(Nc1ccccc1)c1ccccc1OC[C@@H](O)CN1CCN(C[C@H](O)COc2ccccc2C(=O)Nc2ccccc2)CC1 ZINC000029747456 553847528 /nfs/dbraw/zinc/84/75/28/553847528.db2.gz ACIFKDNILVRXFU-KYJUHHDHSA-N 0 0 624.738 3.988 10 0 KHAERN COc1cc2c(cc1OC)[C@@H]1[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3C(=O)N1CC2 ZINC000029752662 553854479 /nfs/dbraw/zinc/85/44/79/553854479.db2.gz TWSKSQFSTLVMGE-XZWHSSHBSA-N 0 0 555.631 3.614 10 0 KHAERN COc1cc2c(cc1OC)[C@H]1[C@@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3C(=O)N1CC2 ZINC000029752664 553854375 /nfs/dbraw/zinc/85/43/75/553854375.db2.gz TWSKSQFSTLVMGE-KYJUHHDHSA-N 0 0 555.631 3.614 10 0 KHAERN COc1cc2c(cc1OC)[C@@H]1[C@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3C(=O)N1CC2 ZINC000029752666 553854460 /nfs/dbraw/zinc/85/44/60/553854460.db2.gz TWSKSQFSTLVMGE-LOYHVIPDSA-N 0 0 555.631 3.614 10 0 KHAERN COc1cc2c(cc1OC)[C@H]1[C@H](C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c3ccccc3C(=O)N1CC2 ZINC000029752667 553854296 /nfs/dbraw/zinc/85/42/96/553854296.db2.gz TWSKSQFSTLVMGE-IHLOFXLRSA-N 0 0 555.631 3.614 10 0 KHAERN CCOc1c2c(c(N)c(OCC)c1OCC)C(=O)O[C@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000030691548 553855066 /nfs/dbraw/zinc/85/50/66/553855066.db2.gz IRGJVQIJENCTQF-TZIWHRDSSA-N 0 0 500.548 3.643 10 0 world KHAERN CCOc1c2c(c(N)c(OCC)c1OCC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000030691552 553855746 /nfs/dbraw/zinc/85/57/46/553855746.db2.gz IRGJVQIJENCTQF-CTNGQTDRSA-N 0 0 500.548 3.643 10 0 world KHAERN CCOc1c2c(c(N)c(OCC)c1OCC)C(=O)O[C@H]2[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000030691556 553855368 /nfs/dbraw/zinc/85/53/68/553855368.db2.gz IRGJVQIJENCTQF-PZJWPPBQSA-N 0 0 500.548 3.643 10 0 world KHAERN CCOc1c2c(c(N)c(OCC)c1OCC)C(=O)O[C@@H]2[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000030691561 553855501 /nfs/dbraw/zinc/85/55/01/553855501.db2.gz IRGJVQIJENCTQF-FPOVZHCZSA-N 0 0 500.548 3.643 10 0 world KHAERN COc1c2c(c(C)c3c1C[C@@H]1[C@@]4(C)CC[C@]5(OC)OC(C)(C)[C@]4(O5)[C@H](OC(C)=O)C[C@]1(C)O3)COC2=O ZINC000031458851 291813453 /nfs/dbraw/zinc/81/34/53/291813453.db2.gz JVCNHGXAVMINTN-QBNAFFQBSA-N 0 0 516.587 3.984 10 0 biogenic KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)Nc4cc(F)ccc4F)CC3)c21 ZINC000033356024 553938218 /nfs/dbraw/zinc/93/82/18/553938218.db2.gz DNOCHJAXEWGTPL-UHFFFAOYSA-N 0 0 542.402 3.676 10 0 KHAERN O=C(CCS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2)NC1CCN(Cc2ccccc2)CC1 ZINC000033356146 553939565 /nfs/dbraw/zinc/93/95/65/553939565.db2.gz CEMQGYDLGJNQGB-UHFFFAOYSA-N 0 0 574.541 3.693 10 0 KHAERN CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)Nc2c(F)cc(F)cc2Br)C(=O)CO3)CC1 ZINC000033357066 553946302 /nfs/dbraw/zinc/94/63/02/553946302.db2.gz QZUMJOBUGQFRDS-UHFFFAOYSA-N 0 0 558.401 3.512 10 0 KHAERN COc1ccc(-c2nc3s/c(=C/c4ccc(OCc5ccccc5)c(OC)c4)c(=O)n3n2)cc1OC ZINC000033929679 553977118 /nfs/dbraw/zinc/97/71/18/553977118.db2.gz XDQFVEWIPIHBNF-ZVHZXABRSA-N 0 0 501.564 3.971 10 0 KHAERN C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1=O ZINC000034109427 290717046 /nfs/dbraw/zinc/71/70/46/290717046.db2.gz CUDQRGCYJUHPER-KXVAGGRESA-N 0 0 504.708 3.974 10 0 biogenic KHAERN CC[C@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2)C(=O)N1CCN(CCOC)CC1 ZINC000034685655 553987378 /nfs/dbraw/zinc/98/73/78/553987378.db2.gz SDURRTMKXIIEKS-NSOVKSMOSA-N 0 0 523.649 3.658 10 0 KHAERN CC[C@@H](Oc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2)C(=O)N1CCN(CCOC)CC1 ZINC000034685656 553987358 /nfs/dbraw/zinc/98/73/58/553987358.db2.gz SDURRTMKXIIEKS-IZLXSDGUSA-N 0 0 523.649 3.658 10 0 KHAERN CC[C@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2)C(=O)N1CCN(CCOC)CC1 ZINC000034685657 553987364 /nfs/dbraw/zinc/98/73/64/553987364.db2.gz SDURRTMKXIIEKS-WUFINQPMSA-N 0 0 523.649 3.658 10 0 KHAERN CC[C@@H](Oc1ccc2c(c1)[C@@H](c1ccc(F)cc1)N(C(=O)C1CC1)CC2)C(=O)N1CCN(CCOC)CC1 ZINC000034685658 553987420 /nfs/dbraw/zinc/98/74/20/553987420.db2.gz SDURRTMKXIIEKS-VSGBNLITSA-N 0 0 523.649 3.658 10 0 KHAERN C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1CC2=C(C1=O)[C@H](c1ccccc1Cl)NC(=O)N2C ZINC000034793007 554008316 /nfs/dbraw/zinc/00/83/16/554008316.db2.gz KABAWVKESLGZIA-RBZFPXEDSA-N 0 0 506.912 3.856 10 0 KHAERN C[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1CC2=C(C1=O)[C@H](c1ccccc1Cl)NC(=O)N2C ZINC000034793009 554008281 /nfs/dbraw/zinc/00/82/81/554008281.db2.gz KABAWVKESLGZIA-XCLFUZPHSA-N 0 0 506.912 3.856 10 0 KHAERN C[C@@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2C ZINC000034793011 554008334 /nfs/dbraw/zinc/00/83/34/554008334.db2.gz KABAWVKESLGZIA-RNODOKPDSA-N 0 0 506.912 3.856 10 0 KHAERN C[C@H](C(=O)NCc1cccc(C(F)(F)F)c1)N1CC2=C(C1=O)[C@@H](c1ccccc1Cl)NC(=O)N2C ZINC000034793013 554008279 /nfs/dbraw/zinc/00/82/79/554008279.db2.gz KABAWVKESLGZIA-ZUOKHONESA-N 0 0 506.912 3.856 10 0 KHAERN COc1ccc(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)[C@@H]2CCCN(C(=O)COc3ccc(Cl)cc3)C2)cc1 ZINC000034900051 554024553 /nfs/dbraw/zinc/02/45/53/554024553.db2.gz BVLXMOCPNJVQIE-NIJXNBFTSA-N 0 0 528.049 3.823 10 0 KHAERN COc1ccc(C(=O)N[C@@H]2CCCC[C@H]2NC(=O)[C@H]2CCCN(C(=O)COc3ccc(Cl)cc3)C2)cc1 ZINC000034900053 554024543 /nfs/dbraw/zinc/02/45/43/554024543.db2.gz BVLXMOCPNJVQIE-BUUDZMLXSA-N 0 0 528.049 3.823 10 0 KHAERN O=C(N[C@@H]1CCCC[C@H]1NC(=O)[C@H]1CCCN(S(=O)(=O)/C=C/c2ccccc2)C1)c1ccc(F)cc1 ZINC000034900385 554024785 /nfs/dbraw/zinc/02/47/85/554024785.db2.gz WLHIVEVCAQQPTM-VWZDUNIUSA-N 0 0 513.635 3.696 10 0 KHAERN O=C(N[C@@H]1CCCC[C@H]1NC(=O)[C@@H]1CCCN(S(=O)(=O)/C=C/c2ccccc2)C1)c1ccc(F)cc1 ZINC000034900386 554024720 /nfs/dbraw/zinc/02/47/20/554024720.db2.gz WLHIVEVCAQQPTM-KSFDLTAOSA-N 0 0 513.635 3.696 10 0 KHAERN CCOC(=O)CCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)c1ccccc1 ZINC000035686871 554063239 /nfs/dbraw/zinc/06/32/39/554063239.db2.gz JHHXAKLMLJOUJQ-URXFXBBRSA-N 0 0 511.619 3.789 10 0 KHAERN CCOC(=O)CCC(=O)NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)c1ccccc1 ZINC000035686872 554063245 /nfs/dbraw/zinc/06/32/45/554063245.db2.gz JHHXAKLMLJOUJQ-XUZZJYLKSA-N 0 0 511.619 3.789 10 0 KHAERN CCOC(=O)CCC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)c1ccccc1 ZINC000035686873 554063221 /nfs/dbraw/zinc/06/32/21/554063221.db2.gz JHHXAKLMLJOUJQ-QPPBQGQZSA-N 0 0 511.619 3.789 10 0 KHAERN CCOC(=O)CCC(=O)NCCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C)c1ccccc1 ZINC000035686874 554063175 /nfs/dbraw/zinc/06/31/75/554063175.db2.gz JHHXAKLMLJOUJQ-ZJSXRUAMSA-N 0 0 511.619 3.789 10 0 KHAERN CN(C)c1ccc(-c2nnc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3cccc4cccnc43)s2)cc1 ZINC000035729137 554069087 /nfs/dbraw/zinc/06/90/87/554069087.db2.gz OFVTZDWCHIKQAO-IBGZPJMESA-N 0 0 508.629 3.611 10 0 KHAERN CN(C)c1ccc(-c2nnc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3cccc4cccnc43)s2)cc1 ZINC000035729138 554069021 /nfs/dbraw/zinc/06/90/21/554069021.db2.gz OFVTZDWCHIKQAO-LJQANCHMSA-N 0 0 508.629 3.611 10 0 KHAERN O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1)c1ccc2c(c1)OCO2 ZINC000035729378 554069268 /nfs/dbraw/zinc/06/92/68/554069268.db2.gz IFQTZPODUYDYHW-SFHVURJKSA-N 0 0 516.535 3.642 10 0 KHAERN O=C(N[C@H](Cc1ccccc1)C(=O)Nc1nnc(-c2ccc3c(c2)OCO3)s1)c1ccc2c(c1)OCO2 ZINC000035729379 554069230 /nfs/dbraw/zinc/06/92/30/554069230.db2.gz IFQTZPODUYDYHW-GOSISDBHSA-N 0 0 516.535 3.642 10 0 KHAERN COCCCN(CC(=O)N(Cc1cccs1)Cc1ccc2c(c1)OCO2)C(=O)c1ccc2c(c1)OCO2 ZINC000035771079 554073075 /nfs/dbraw/zinc/07/30/75/554073075.db2.gz HZWVSUXBHIWVCN-UHFFFAOYSA-N 0 0 524.595 3.913 10 0 KHAERN COc1ccc(-c2nc(N[C@H](CO)Cc3ccccc3)ccc2C(=O)NCCOc2ccccc2)c(OC)n1 ZINC000035851391 562045520 /nfs/dbraw/zinc/04/55/20/562045520.db2.gz CHNHTXIKBXJBRC-QFIPXVFZSA-N 0 0 528.609 3.985 10 0 KHAERN COc1ccc(CC(=O)N2CCCN(c3nc(C4CCOCC4)nc4c3cnn4-c3ccccc3)CC2)cc1 ZINC000035926033 554098384 /nfs/dbraw/zinc/09/83/84/554098384.db2.gz YKZCDCPJCOKWNN-UHFFFAOYSA-N 0 0 526.641 4.000 10 0 KHAERN Cc1ccccc1C(=O)N1[C@H](C(=O)NCc2ccccc2)COC12CCN(C(=O)Cc1ccccc1)CC2 ZINC000035987560 554121342 /nfs/dbraw/zinc/12/13/42/554121342.db2.gz FQDDGMUUPSFFPC-MHZLTWQESA-N 0 0 511.622 3.714 10 0 KHAERN Cc1ccccc1C(=O)N1[C@@H](C(=O)NCc2ccccc2)COC12CCN(C(=O)Cc1ccccc1)CC2 ZINC000035987561 554121328 /nfs/dbraw/zinc/12/13/28/554121328.db2.gz FQDDGMUUPSFFPC-HHHXNRCGSA-N 0 0 511.622 3.714 10 0 KHAERN O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3cnccc32)CC1 ZINC000036177852 562049576 /nfs/dbraw/zinc/04/95/76/562049576.db2.gz SOCATQIHRLYPTR-VWLOTQADSA-N 0 0 577.567 3.844 10 0 KHAERN COc1ccc(OC[C@@H](O)CN(Cc2nc3sc(C(=O)OC(C)C)c(C)c3c(=O)[nH]2)C(C)C)cc1 ZINC000036207410 554202491 /nfs/dbraw/zinc/20/24/91/554202491.db2.gz IPSZHYCTVLGZLA-KRWDZBQOSA-N 0 0 503.621 3.517 10 0 KHAERN COc1ccc(OC[C@H](O)CN(Cc2nc3sc(C(=O)OC(C)C)c(C)c3c(=O)[nH]2)C(C)C)cc1 ZINC000036207411 554202672 /nfs/dbraw/zinc/20/26/72/554202672.db2.gz IPSZHYCTVLGZLA-QGZVFWFLSA-N 0 0 503.621 3.517 10 0 KHAERN COc1ccc(C(=O)N[C@H](C(=O)N2CCCC2)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000036210580 554203692 /nfs/dbraw/zinc/20/36/92/554203692.db2.gz AFFVYGLMLYRTPB-QHCPKHFHSA-N 0 0 517.548 3.987 10 0 KHAERN COc1ccc(C(=O)N[C@@H](C(=O)N2CCCC2)C2CCN(C(=O)c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000036210581 554203769 /nfs/dbraw/zinc/20/37/69/554203769.db2.gz AFFVYGLMLYRTPB-HSZRJFAPSA-N 0 0 517.548 3.987 10 0 KHAERN CN1CCN(C(=O)c2ccc(CN3C(=O)COc4ccc(C(=O)COc5ccccc5Cl)cc43)o2)CC1 ZINC000037511266 554249660 /nfs/dbraw/zinc/24/96/60/554249660.db2.gz KVTGYFUDGORQBG-UHFFFAOYSA-N 0 0 523.973 3.508 10 0 KHAERN CC(C)CN(CCC(=O)NCc1ccc(F)cc1)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O ZINC000037576436 554252217 /nfs/dbraw/zinc/25/22/17/554252217.db2.gz LINXTZLDAGHLOD-UHFFFAOYSA-N 0 0 519.621 3.873 10 0 KHAERN CCn1c2c(C(=O)N3CCN(c4ccc(Cl)cc4)CC3)cnn2c(=O)c2c1CCN(Cc1ccc(OC)cc1)C2 ZINC000038139850 554261708 /nfs/dbraw/zinc/26/17/08/554261708.db2.gz UUGWIJCIBQSLHH-UHFFFAOYSA-N 0 0 561.086 3.699 10 0 KHAERN CC(=O)O[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 ZINC000040118294 554282364 /nfs/dbraw/zinc/28/23/64/554282364.db2.gz GCZABPLTDYVJMP-DELVEFKNSA-N 0 0 504.491 3.583 10 0 KHAERN CC(C)(CO)N1CCN(C(=O)OC2([C@H]3COC[C@@H](c4cc(F)cc(F)c4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 ZINC000043102707 562645965 /nfs/dbraw/zinc/64/59/65/562645965.db2.gz QGZBXQJVAKYFGI-LOSJGSFVSA-N 0 0 614.111 3.807 10 0 KHAERN CCC(=O)c1csc(NC(=O)[C@H]([C@@H](C)c2ccccc2)N2C(=O)N[C@H](c3ccc(OCCO)cc3)C2=O)n1 ZINC000043203214 562646961 /nfs/dbraw/zinc/64/69/61/562646961.db2.gz RKKBPPTYPGTSEA-FNVCAUGXSA-N 0 0 536.610 3.511 10 0 in-vitro KHAERN CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1 ZINC000043205341 554298131 /nfs/dbraw/zinc/29/81/31/554298131.db2.gz ZLEZHGHFWIHCGU-UHFFFAOYSA-N 0 0 560.033 3.928 10 0 in-vitro KHAERN Cc1nc2sccn2c1C(=O)NC[C@@H]1[C@@H]2C[C@@H]2CN1C(=O)c1nc(CCCO)sc1-c1cccc(C)c1 ZINC000044358545 562655370 /nfs/dbraw/zinc/65/53/70/562655370.db2.gz JEAVKGWTICGJLV-VAMGGRTRSA-N 0 0 535.695 3.952 10 0 KHAERN CCOc1ccc(CCNC(=O)Cn2c3ccccc3c(=O)n(CCc3ccccc3)c2=O)cc1OCC ZINC000044839665 554303766 /nfs/dbraw/zinc/30/37/66/554303766.db2.gz RVCPAJVOZBHPQD-UHFFFAOYSA-N 0 0 515.610 3.562 10 0 KHAERN CC(=O)N[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@H](F)[C@@H](COC(=O)c2ccccc2)O[C@@H]1OCc1ccccc1 ZINC000044962902 554310676 /nfs/dbraw/zinc/31/06/76/554310676.db2.gz KGDKOKWJAUETMI-CZECYLRVSA-N 0 0 521.541 3.854 10 0 in-vitro KHAERN COc1cc(-c2nc3s/c(=C/c4ccccc4OCc4ccccc4)c(=O)n3n2)cc(OC)c1OC ZINC000048513402 554321710 /nfs/dbraw/zinc/32/17/10/554321710.db2.gz QBLHGTVYLBNOOH-HZHRSRAPSA-N 0 0 501.564 3.971 10 0 KHAERN COc1cc(-c2nc3s/c(=C/c4cccc(OCc5ccccc5)c4)c(=O)n3n2)cc(OC)c1OC ZINC000048513405 554321879 /nfs/dbraw/zinc/32/18/79/554321879.db2.gz MSVGUZYVFGTPDV-YDZHTSKRSA-N 0 0 501.564 3.971 10 0 KHAERN COC(=O)[C@H](C)CC(=O)C[C@@H](C)[C@H]1CC(=O)[C@@]2(C)C3=C(C(=O)[C@@H](OC(C)=O)[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3=O ZINC000049637490 290704525 /nfs/dbraw/zinc/70/45/25/290704525.db2.gz KXYWXCIDKNDYTK-CLTBRFKRSA-N 0 0 586.722 3.970 10 0 biogenic KHAERN CO[C@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@H](C)[C@@H]1O ZINC000049794070 562685370 /nfs/dbraw/zinc/68/53/70/562685370.db2.gz JLPDBLFIVFSOCC-YANMAMTOSA-N 0 0 576.727 3.681 10 0 KHAERN CC(C)C[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000049832914 562687291 /nfs/dbraw/zinc/68/72/91/562687291.db2.gz PKDCQKBQAKLZBD-SCUYQTRWSA-N 0 0 653.858 3.543 10 0 in-vitro KHAERN CC(C)(C)NC(=O)N1CCC[C@H]1C(=O)N1CCC(NS(=O)(=O)c2cc(S(=O)(=O)c3ccccc3)ccc2C(F)(F)F)CC1 ZINC000049898258 562692375 /nfs/dbraw/zinc/69/23/75/562692375.db2.gz IVGIETSLCFMRPI-QHCPKHFHSA-N 0 0 644.738 3.780 10 0 KHAERN CO[C@@H]1C[C@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)[C@@H](OC(C)=O)C[C@]43O)C2)O[C@H](C)[C@@H]1O ZINC000049942716 562695595 /nfs/dbraw/zinc/69/55/95/562695595.db2.gz JLPDBLFIVFSOCC-FZAFETKTSA-N 0 0 576.727 3.681 10 0 KHAERN COC(=O)[C@@H]1C[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CN1Cc1cccc(OC)c1OC ZINC000055569063 554351023 /nfs/dbraw/zinc/35/10/23/554351023.db2.gz QBIOGIMIFLOBAX-YJBOKZPZSA-N 0 0 500.901 3.922 10 0 KHAERN COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc(O)c(OC)c2)cc2c1O[C@H](c1ccc(O)c(OC)c1)[C@H]2CO ZINC000056874733 560083225 /nfs/dbraw/zinc/08/32/25/560083225.db2.gz PYLYQTVVQXPBIJ-OUZJQUPYSA-N 0 0 536.577 3.908 10 0 biogenic,in-vitro KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(F)c4)CC3)c21 ZINC000059504115 554400563 /nfs/dbraw/zinc/40/05/63/554400563.db2.gz BSERWBOIEMDRBC-UHFFFAOYSA-N 0 0 538.439 3.927 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NCc4ccc(C)cc4)CC3)c21 ZINC000059513655 554401062 /nfs/dbraw/zinc/40/10/62/554401062.db2.gz FTVCHAPGTUZTND-UHFFFAOYSA-N 0 0 548.503 3.774 10 0 KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)N(C)c4cccc(C)c4)CC3)c21 ZINC000059513657 554401071 /nfs/dbraw/zinc/40/10/71/554401071.db2.gz UURLXPGISZWKNE-UHFFFAOYSA-N 0 0 534.476 3.730 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCc4ccccc4)C3)c21 ZINC000059514771 554401717 /nfs/dbraw/zinc/40/17/17/554401717.db2.gz JZYYWCWTXGMFOA-FQEVSTJZSA-N 0 0 548.503 3.508 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCc4ccccc4)C3)c21 ZINC000059514774 554401768 /nfs/dbraw/zinc/40/17/68/554401768.db2.gz JZYYWCWTXGMFOA-HXUWFJFHSA-N 0 0 548.503 3.508 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)Nc4ccc(NC(C)=O)cc4)C3)c21 ZINC000059515009 554401813 /nfs/dbraw/zinc/40/18/13/554401813.db2.gz HHBPGDIKJRUHOH-SFHVURJKSA-N 0 0 577.501 3.746 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)Nc4ccc(NC(C)=O)cc4)C3)c21 ZINC000059515010 554401809 /nfs/dbraw/zinc/40/18/09/554401809.db2.gz HHBPGDIKJRUHOH-GOSISDBHSA-N 0 0 577.501 3.746 10 0 KHAERN COc1ccc(Br)c(C(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1 ZINC000059515062 554402057 /nfs/dbraw/zinc/40/20/57/554402057.db2.gz RQCIPZFKQPFVQL-CTNGQTDRSA-N 0 0 607.505 3.968 10 0 KHAERN CC(=O)c1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(C)=O)CC4)CC2)c1 ZINC000059515097 554402208 /nfs/dbraw/zinc/40/22/08/554402208.db2.gz OAKLLTKUGUZOTP-UHFFFAOYSA-N 0 0 548.459 3.600 10 0 KHAERN CCc1ccccc1NC(=O)C1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)CC3)CC1 ZINC000059515204 554402747 /nfs/dbraw/zinc/40/27/47/554402747.db2.gz MBSKTARUPHZPSK-UHFFFAOYSA-N 0 0 534.476 3.960 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N(CC)c3ccc4c(c3)OCO4)c21 ZINC000059523635 554404817 /nfs/dbraw/zinc/40/48/17/554404817.db2.gz YBTAOMZJSUOLBF-UHFFFAOYSA-N 0 0 537.432 3.694 10 0 KHAERN CCc1cccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(C)=O)CC4)CC2)c1 ZINC000059524740 554405878 /nfs/dbraw/zinc/40/58/78/554405878.db2.gz YSEJZMMDGLAKDX-UHFFFAOYSA-N 0 0 534.476 3.960 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N(C)c4ccc(OC)cc4)C3)c21 ZINC000059524844 554405884 /nfs/dbraw/zinc/40/58/84/554405884.db2.gz LPUNUNOVSSTOSD-SFHVURJKSA-N 0 0 564.502 3.821 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N(C)c4ccc(OC)cc4)C3)c21 ZINC000059524845 554405870 /nfs/dbraw/zinc/40/58/70/554405870.db2.gz LPUNUNOVSSTOSD-GOSISDBHSA-N 0 0 564.502 3.821 10 0 KHAERN C[C@H](C(=O)NCCN1CCOCC1)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000067898856 554535215 /nfs/dbraw/zinc/53/52/15/554535215.db2.gz NBMNRPBFUPLEEA-VIJUMMIRSA-N 0 0 534.767 3.655 10 0 biogenic KHAERN C[C@H](C(=O)NCCN1CCOCC1)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)CC(C)(C)C)nc3[C@@H](C)[C@@H]2[C@H]1O ZINC000067898857 554535352 /nfs/dbraw/zinc/53/53/52/554535352.db2.gz NBMNRPBFUPLEEA-RKRJGZGVSA-N 0 0 534.767 3.655 10 0 biogenic KHAERN Nc1nc2c(c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)n1)CN(C(=O)NCC(F)(F)F)C2 ZINC000071329712 562718986 /nfs/dbraw/zinc/71/89/86/562718986.db2.gz GVSHPPIHCUEEAH-UHFFFAOYSA-N 0 0 516.311 3.896 10 0 KHAERN CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C)C(=O)N[C@@H](CO)C(=O)[O-] ZINC000071788341 553638299 /nfs/dbraw/zinc/63/82/99/553638299.db2.gz KZIYGUZDIUJJKD-JJUKLNJBSA-N 0 0 624.889 3.700 10 0 KHAERN O=C(CNC(=O)OCc1ccccc1)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc2ccccc2c1 ZINC000071788436 553639291 /nfs/dbraw/zinc/63/92/91/553639291.db2.gz GGXIYPDVQYNSEL-MHZLTWQESA-N 0 0 538.604 3.548 10 0 KHAERN CCO[C@@H](C)SCC(=O)NC[C@H](CCC(=O)Oc1c(F)c(F)cc(F)c1F)NC(=O)CS[C@@H](C)OCC ZINC000071788584 553639886 /nfs/dbraw/zinc/63/98/86/553639886.db2.gz UFSIKVGARWRNPQ-ILXRZTDVSA-N 0 0 572.643 3.761 10 0 KHAERN CCO[C@@H](C)SCC(=O)NC[C@H](CCC(=O)Oc1c(F)c(F)cc(F)c1F)NC(=O)CS[C@H](C)OCC ZINC000071788586 553639862 /nfs/dbraw/zinc/63/98/62/553639862.db2.gz UFSIKVGARWRNPQ-KFWWJZLASA-N 0 0 572.643 3.761 10 0 KHAERN COC(=O)c1cc(OCc2cc(O)cc(COc3cc(C(=O)OC)cc(C(=O)OC)c3)c2)cc(C(=O)OC)c1 ZINC000072099476 553639989 /nfs/dbraw/zinc/63/99/89/553639989.db2.gz USUINPRIDFWVMZ-UHFFFAOYSA-N 0 0 538.505 3.697 10 0 KHAERN C[C@H]1CN(C(=O)C[C@H](N)C(=O)N2Cc3ccccc3C2)CCN1C(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000072105420 562720825 /nfs/dbraw/zinc/72/08/25/562720825.db2.gz VAHNMPYIDDIFGT-DCFHFQCYSA-N 0 0 518.608 3.847 10 0 KHAERN Nc1nc2ncn([C@@H]3C[C@H](COC(=O)c4ccccc4)[C@@H]3COC(=O)c3ccccc3)c2c(I)n1 ZINC000072130157 553640923 /nfs/dbraw/zinc/64/09/23/553640923.db2.gz LQBUGNQLKANVKM-CEXWTWQISA-N 0 0 583.386 3.904 10 0 in-vitro KHAERN Nc1nc2ncn([C@@H]3C[C@@H](COC(=O)c4ccccc4)[C@@H]3COC(=O)c3ccccc3)c2c(I)n1 ZINC000072130158 553640954 /nfs/dbraw/zinc/64/09/54/553640954.db2.gz LQBUGNQLKANVKM-GBESFXJTSA-N 0 0 583.386 3.904 10 0 in-vitro KHAERN COC(=O)c1ccc(C2(C(F)(F)F)N=N2)cc1OCCOCCOCCNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21 ZINC000072130445 553641752 /nfs/dbraw/zinc/64/17/52/553641752.db2.gz SLPKYZNNPUDEAL-AGJHTDJMSA-N 0 0 730.807 3.585 10 0 in-vitro KHAERN CSc1cc2c(ncc(=O)n2[C@H]2C[C@@H](OC(=O)c3ccc(C)cc3)[C@@H](COC(=O)c3ccc(C)cc3)O2)c(=O)n1C ZINC000072131558 553643164 /nfs/dbraw/zinc/64/31/64/553643164.db2.gz MKWXKHYNEJAHII-VDKIKQQVSA-N 0 0 575.643 3.804 10 0 in-vitro KHAERN CSc1cc2c(ncc(=O)n2[C@@H]2C[C@@H](OC(=O)c3ccc(C)cc3)[C@@H](COC(=O)c3ccc(C)cc3)O2)c(=O)n1C ZINC000072131559 553643178 /nfs/dbraw/zinc/64/31/78/553643178.db2.gz MKWXKHYNEJAHII-OYRHQHFDSA-N 0 0 575.643 3.804 10 0 in-vitro KHAERN COC(=O)C[C@@H]1Cc2cc3cc(OC)c(-c4c(OC)cc5cc6c(c(O)c5c4O)C(=O)O[C@H](CC(=O)OC)C6)c(O)c3c(O)c2C(=O)O1 ZINC000072169815 562730274 /nfs/dbraw/zinc/73/02/74/562730274.db2.gz KPSSJZWNGXQOMD-ROUUACIJSA-N 0 0 662.600 3.789 10 0 KHAERN COC(=O)C[C@H]1Cc2cc3cc(OC)c(-c4c(OC)cc5cc6c(c(O)c5c4O)C(=O)O[C@H](CC(=O)OC)C6)c(O)c3c(O)c2C(=O)O1 ZINC000072169816 562730281 /nfs/dbraw/zinc/73/02/81/562730281.db2.gz KPSSJZWNGXQOMD-HDICACEKSA-N 0 0 662.600 3.789 10 0 KHAERN COC(=O)C[C@H]1Cc2cc3cc(OC)c(-c4c(OC)cc5cc6c(c(O)c5c4O)C(=O)O[C@@H](CC(=O)OC)C6)c(O)c3c(O)c2C(=O)O1 ZINC000072169817 562730285 /nfs/dbraw/zinc/73/02/85/562730285.db2.gz KPSSJZWNGXQOMD-QZTJIDSGSA-N 0 0 662.600 3.789 10 0 KHAERN CC(C)(C)C(=O)N1Cc2ccccc2OCCC[C@H]2CN(CC[C@H]2CC(=O)NCc2ccccn2)C(=O)C1 ZINC000077267196 553655258 /nfs/dbraw/zinc/65/52/58/553655258.db2.gz RRAOWNWIDZNCDH-GOTSBHOMSA-N 0 0 520.674 3.800 10 0 KHAERN COC(=O)[C@H]1O[C@@H](Oc2ccc3c(c2)CC[C@H]2[C@@H]4CC[C@@H](OC(C)=O)[C@@]4(C)CC[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077270125 553655791 /nfs/dbraw/zinc/65/57/91/553655791.db2.gz RWNQOWSIOCGYAE-DBXQIJSJSA-N 0 0 630.687 3.546 10 0 in-vitro KHAERN COC(=O)[C@H]1O[C@@H](Oc2cc(CCNC(=O)OCc3ccccc3)ccc2OCc2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000077272939 553657300 /nfs/dbraw/zinc/65/73/00/553657300.db2.gz OYUKORHAFDUOHB-MNYCWKMRSA-N 0 0 693.702 3.806 10 0 in-vitro KHAERN C/C=C/C[C@@H](C)[C@H](OS(=O)(=O)[O-])[C@@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)N(C)C ZINC000077286277 553658411 /nfs/dbraw/zinc/65/84/11/553658411.db2.gz VWWSROHUIDEJRN-OSSVZHFBSA-N 0 0 589.840 3.961 10 0 in-vitro KHAERN C/C=C/C[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)N(C)C ZINC000077286281 553658416 /nfs/dbraw/zinc/65/84/16/553658416.db2.gz VWWSROHUIDEJRN-HNRDUGFVSA-N 0 0 589.840 3.961 10 0 in-vitro KHAERN C/C=C/C[C@@H](C)[C@H](OS(=O)(=O)[O-])[C@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)N(C)C ZINC000077286282 553658511 /nfs/dbraw/zinc/65/85/11/553658511.db2.gz VWWSROHUIDEJRN-MYNNGFJYSA-N 0 0 589.840 3.961 10 0 in-vitro KHAERN C/C=C/C[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@H](C(=O)CCCCCCC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[NH2+]C)C(C)C)N(C)C ZINC000077286286 553658464 /nfs/dbraw/zinc/65/84/64/553658464.db2.gz VWWSROHUIDEJRN-RDGMTTNXSA-N 0 0 589.840 3.961 10 0 in-vitro KHAERN CC(C)[C@H]1NC(=O)N([C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C1=O ZINC000077287146 553658737 /nfs/dbraw/zinc/65/87/37/553658737.db2.gz CDGZDJUYEAMJKJ-ZCLKUGBOSA-N 0 0 550.681 3.919 10 0 in-vitro KHAERN COC(=O)CCCCCCCCO[C@@H]1O[C@@H]2CO[C@@H](c3ccc(OC)cc3)O[C@H]2[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O ZINC000077302208 553661642 /nfs/dbraw/zinc/66/16/42/553661642.db2.gz FQOYSSBKHUIEBE-KDGJHNFDSA-N 0 0 597.661 3.780 10 0 in-vitro KHAERN COC(=O)CCCCCCCCO[C@@H]1O[C@@H]2CO[C@H](c3ccc(OC)cc3)O[C@H]2[C@H](O)[C@H]1N1C(=O)c2ccccc2C1=O ZINC000077302213 553661673 /nfs/dbraw/zinc/66/16/73/553661673.db2.gz FQOYSSBKHUIEBE-ZAAYUDAKSA-N 0 0 597.661 3.780 10 0 in-vitro KHAERN COCO[C@@H](C)c1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1 ZINC000077302313 553661690 /nfs/dbraw/zinc/66/16/90/553661690.db2.gz KGMZBWNECBSLAH-QFIPXVFZSA-N 0 0 530.069 3.671 10 0 in-vitro KHAERN COCO[C@H](C)c1nn(CCCN2CCN(c3cccc(Cl)c3)CC2)c(=O)n1CCOc1ccccc1 ZINC000077302315 553661659 /nfs/dbraw/zinc/66/16/59/553661659.db2.gz KGMZBWNECBSLAH-JOCHJYFZSA-N 0 0 530.069 3.671 10 0 in-vitro KHAERN CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O ZINC000077302630 553661620 /nfs/dbraw/zinc/66/16/20/553661620.db2.gz HYDHLSHOGOVBCQ-DMOAHHJKSA-N 0 0 501.535 3.722 10 0 in-vitro KHAERN CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OCc2ccccc2)[C@H]1N1C(=O)c2ccccc2C1=O ZINC000077302633 553661738 /nfs/dbraw/zinc/66/17/38/553661738.db2.gz HYDHLSHOGOVBCQ-SFZFIBNASA-N 0 0 501.535 3.722 10 0 in-vitro KHAERN COC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1Cc2cc(OC)c(OC)cc2C[C@H]1C(=O)OCc1ccccc1 ZINC000077311432 553662741 /nfs/dbraw/zinc/66/27/41/553662741.db2.gz XXRVLPHDKAXEQG-FAQZDJIUSA-N 0 0 574.674 3.853 10 0 in-vitro KHAERN O=C([O-])[C@@H]1O[C@H](Oc2ccc(-c3sc4cc(O)ccc4c3C(=O)c3ccc(OCC[NH+]4CCCCC4)cc3)cc2)[C@@H](O)[C@H](O)[C@H]1O ZINC000077312751 553664003 /nfs/dbraw/zinc/66/40/03/553664003.db2.gz VHXYPEXOSLGZKH-WVXFORMLSA-N 0 0 649.718 3.641 10 0 in-vitro KHAERN O=C(C[C@@H](Cc1ccc2n[nH]cc2c1)C(=O)N1CCC2(CC1)OCCO2)N1CCC(N2Cc3ccccc3NC2=O)CC1 ZINC000084632491 562745564 /nfs/dbraw/zinc/74/55/64/562745564.db2.gz KIQBAKVXBSIOOL-XMMPIXPASA-N 0 0 586.693 3.516 10 0 KHAERN O=C(C[C@H](Cc1ccc2n[nH]cc2c1)C(=O)N1CCC2(CC1)OCCO2)N1CCC(N2Cc3ccccc3NC2=O)CC1 ZINC000084632493 562745581 /nfs/dbraw/zinc/74/55/81/562745581.db2.gz KIQBAKVXBSIOOL-DEOSSOPVSA-N 0 0 586.693 3.516 10 0 KHAERN CC[C@H](C)[C@@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C ZINC000085601035 553685106 /nfs/dbraw/zinc/68/51/06/553685106.db2.gz UQCSETXJXJTMKO-PGZRKTTBSA-N 0 0 653.858 3.543 10 0 KHAERN CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)CC[C@H](O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)C4(C)C)[C@@H]1OC1(C)C ZINC000085643250 562753324 /nfs/dbraw/zinc/75/33/24/562753324.db2.gz IHEJMZHKJYHVFF-JUKRZFGDSA-N 0 0 662.861 3.535 10 0 KHAERN 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3.771 10 0 in-vitro KHAERN CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000094313226 553697203 /nfs/dbraw/zinc/69/72/03/553697203.db2.gz GIVZWLZTZAUPTQ-OZHMRLOWSA-N 0 0 806.770 3.508 10 0 in-vitro KHAERN CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000094313227 553697150 /nfs/dbraw/zinc/69/71/50/553697150.db2.gz GIVZWLZTZAUPTQ-TVYOMYTKSA-N 0 0 806.770 3.508 10 0 in-vitro KHAERN CC(=O)OC[C@H]1O[C@H](O[C@@H]2O[C@@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000094313248 553697495 /nfs/dbraw/zinc/69/74/95/553697495.db2.gz UXNYIHARYJIQFI-OJKZINMESA-N 0 0 806.770 3.508 10 0 in-vitro KHAERN CC(=O)OC[C@H]1O[C@@H](O[C@@H]2O[C@@H](C)[C@@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000094313249 553697456 /nfs/dbraw/zinc/69/74/56/553697456.db2.gz UXNYIHARYJIQFI-LLRGQGBSSA-N 0 0 806.770 3.508 10 0 in-vitro KHAERN CCCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1 ZINC000095554334 562761233 /nfs/dbraw/zinc/76/12/33/562761233.db2.gz FAYAMAAFPRXGJT-UHFFFAOYSA-N 0 0 602.309 3.963 10 0 KHAERN C[C@@H]1CN(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)[C@H](C)CN1Cc1ccc(F)cc1 ZINC000095567216 562765608 /nfs/dbraw/zinc/76/56/08/562765608.db2.gz ZMELOYOKMZBMRB-IAGOWNOFSA-N 0 0 513.013 3.977 10 0 KHAERN CC(=O)OC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000095573089 562769578 /nfs/dbraw/zinc/76/95/78/562769578.db2.gz NNFJPOSVDKIWPO-GEOUWNACSA-N 0 0 662.861 3.692 10 0 KHAERN CO[C@@H]1[C@@H](O)[C@H](C)O[C@@H](O[C@H]2CC[C@@]3(C)[C@H](CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H](C5=CC(=O)OC5)CC[C@]43O)C2)[C@H]1OC(C)=O ZINC000095627989 562788051 /nfs/dbraw/zinc/78/80/51/562788051.db2.gz UYQMTWMXBKEHJQ-IVHDSYOHSA-N 0 0 576.727 3.681 10 0 in-vitro KHAERN CC(=O)O[C@@H]1[C@H]2[C@@H](OC(=O)c3ccccc3)[C@@H](C)C[C@]2(O)[C@H](OC(C)=O)[C@@]2(C)[C@@H]3C[C@@](C)(OC(C)=O)C[C@H](OC(C)=O)[C@]3(OC(C)=O)C[C@@]12C ZINC000096023605 553723133 /nfs/dbraw/zinc/72/31/33/553723133.db2.gz IKVFCMXVZDVCLH-IEBUTITNSA-N 0 0 700.778 3.858 10 0 biogenic KHAERN COc1cc([C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(OC(C)=O)c(OC)c2)cc(OC)c1OC(C)=O ZINC000096023640 553723144 /nfs/dbraw/zinc/72/31/44/553723144.db2.gz FEDJEJQAGQWOHV-XZUXRINTSA-N 0 0 502.516 3.647 10 0 biogenic KHAERN CC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)O[C@@]3(COC(=O)C3)CC[C@]2(C)[C@H]2[C@H](OC(=O)c3cccnc3)CC=C(C)[C@]12C ZINC000096023694 553723334 /nfs/dbraw/zinc/72/33/34/553723334.db2.gz NVJGRPGPCIYGRC-LZUUMNQWSA-N 0 0 555.624 3.718 10 0 biogenic KHAERN CC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)O[C@@]3(COC(=O)C3)CC[C@]2(C)[C@H]2[C@H](OC(=O)C(C)C)CC=C(C)[C@]12C ZINC000096023698 553723438 /nfs/dbraw/zinc/72/34/38/553723438.db2.gz HGPSPRNFABBWFI-URBRYQCVSA-N 0 0 520.619 3.665 10 0 biogenic KHAERN CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]c(-c4ccc(S(C)(=O)=O)cc4)nc3c2)c1F ZINC000096937585 562804279 /nfs/dbraw/zinc/80/42/79/562804279.db2.gz GYTYZVNVNJSRRX-UHFFFAOYSA-N 0 0 549.581 3.711 10 0 KHAERN O=C(C[C@@H]1CCN2C[C@@H]1CCCOc1ccccc1CN(C(=O)Nc1ccccc1)CC2=O)N1CCOCC1 ZINC000097971772 553962882 /nfs/dbraw/zinc/96/28/82/553962882.db2.gz SNQHAKICTJOZBR-ZEQRLZLVSA-N 0 0 534.657 3.607 10 0 KHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000097986800 554025656 /nfs/dbraw/zinc/02/56/56/554025656.db2.gz ILCQTSKSHQTAQO-UHFFFAOYSA-N 0 0 588.087 3.756 10 0 KHAERN CC(=O)c1ccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4CCc3ccccc3)CC2)cc1 ZINC000097986807 554025760 /nfs/dbraw/zinc/02/57/60/554025760.db2.gz FFJNJGMPHPKGPJ-UHFFFAOYSA-N 0 0 548.647 3.771 10 0 KHAERN Cc1cccc(N2CCN(CCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccccc3)CC2)c1C ZINC000097986864 554026444 /nfs/dbraw/zinc/02/64/44/554026444.db2.gz UMEHDGJTZSUHIC-UHFFFAOYSA-N 0 0 563.706 3.580 10 0 KHAERN COc1ccc(C(=O)N2[C@H](C(=O)NCc3ccco3)COC23CCN(C(=O)c2cccc(Cl)c2)CC3)cc1 ZINC000098014731 554092530 /nfs/dbraw/zinc/09/25/30/554092530.db2.gz APZRXXOQEKYRON-DEOSSOPVSA-N 0 0 538.000 3.732 10 0 KHAERN COc1ccc(C(=O)N2[C@@H](C(=O)NCc3ccco3)COC23CCN(C(=O)c2cccc(Cl)c2)CC3)cc1 ZINC000098014732 554092396 /nfs/dbraw/zinc/09/23/96/554092396.db2.gz APZRXXOQEKYRON-XMMPIXPASA-N 0 0 538.000 3.732 10 0 KHAERN COc1ccc(C(=O)N(CC(=O)Nc2nc(CC(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cs2)CC(C)C)cc1 ZINC000098019616 554113586 /nfs/dbraw/zinc/11/35/86/554113586.db2.gz CYWVMXKTJSNUGH-UHFFFAOYSA-N 0 0 607.733 3.504 10 0 KHAERN CC(=O)O[C@H]1[C@H](OC(C)=O)[C@]2(C)O[C@]3(CC(=O)CO3)CC[C@]2(C)[C@H]2[C@H](OC(=O)c3cccnc3)CC=C(C)[C@]12C ZINC000100058566 554197353 /nfs/dbraw/zinc/19/73/53/554197353.db2.gz DWXPFUOSALAACZ-MQZCGAOASA-N 0 0 555.624 3.718 10 0 KHAERN COC(=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)C(=O)C2=CC3[C@H](CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)C[C@@H]34)[C@@]1(C)C2=O ZINC000100060212 554197928 /nfs/dbraw/zinc/19/79/28/554197928.db2.gz YEAXMHFWUBJUEN-GYFLQMTFSA-N 0 0 526.582 3.762 10 0 KHAERN O=C(Cn1cnc2c(I)cc(I)cc2c1=O)c1cccs1 ZINC000100433203 554392480 /nfs/dbraw/zinc/39/24/80/554392480.db2.gz BHIJQNDVNNLPQC-UHFFFAOYSA-N 0 0 522.105 3.550 10 0 KHAERN O=C(OC[C@H]1O[C@@H](n2cnc3c2nc[nH]c3=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000100858621 554494110 /nfs/dbraw/zinc/49/41/10/554494110.db2.gz HYIROYSRWYWYBO-ZYWWQZICSA-N 0 0 580.553 3.738 10 0 KHAERN CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2S(=O)(=O)N[C@@H](C)c2ccccc2)CC1 ZINC000100929994 554526496 /nfs/dbraw/zinc/52/64/96/554526496.db2.gz MJBOPFXDSXBYLN-FQEVSTJZSA-N 0 0 536.654 3.849 10 0 KHAERN CCN1CCN(c2ccc(NC(=O)c3ccc4c(c3)OCO4)cc2S(=O)(=O)N[C@H](C)c2ccccc2)CC1 ZINC000100929995 554526460 /nfs/dbraw/zinc/52/64/60/554526460.db2.gz MJBOPFXDSXBYLN-HXUWFJFHSA-N 0 0 536.654 3.849 10 0 KHAERN CC(=O)c1ccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(F)cc3)CC2)cc1 ZINC000101023855 554562670 /nfs/dbraw/zinc/56/26/70/554562670.db2.gz HPAPSPAFDNMCHW-UHFFFAOYSA-N 0 0 552.610 3.716 10 0 KHAERN COc1ccccc1N1CCN(C(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccc(C)cc2)CC1 ZINC000101023978 554562916 /nfs/dbraw/zinc/56/29/16/554562916.db2.gz XCZMLWUHXCNNJO-UHFFFAOYSA-N 0 0 536.636 3.691 10 0 KHAERN Cc1cccc(N2CCN(CCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4CCc3ccccc3)CC2)c1C ZINC000101023986 554562905 /nfs/dbraw/zinc/56/29/05/554562905.db2.gz RMDQADRAJIGTTN-UHFFFAOYSA-N 0 0 577.733 3.775 10 0 KHAERN COc1cccc(CCN2C(=O)c3cccc(N4CCC[C@H](C(=O)N(CCO)Cc5ccccc5)C4)c3C2=O)c1 ZINC000101026835 554564068 /nfs/dbraw/zinc/56/40/68/554564068.db2.gz NSIYHCCVNUYSBF-VWLOTQADSA-N 0 0 541.648 3.771 10 0 KHAERN COc1cccc(CCN2C(=O)c3cccc(N4CCC[C@@H](C(=O)N(CCO)Cc5ccccc5)C4)c3C2=O)c1 ZINC000101026839 554564041 /nfs/dbraw/zinc/56/40/41/554564041.db2.gz NSIYHCCVNUYSBF-RUZDIDTESA-N 0 0 541.648 3.771 10 0 KHAERN CC(=O)c1ccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccccc3)CC2)cc1 ZINC000101036546 554565508 /nfs/dbraw/zinc/56/55/08/554565508.db2.gz OYOCVUDYKMSUET-UHFFFAOYSA-N 0 0 534.620 3.577 10 0 KHAERN CC(=O)c1ccc(N2CCN(C(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(C)cc3)CC2)cc1 ZINC000101036583 554565776 /nfs/dbraw/zinc/56/57/76/554565776.db2.gz YANNZXVVJKIOAZ-UHFFFAOYSA-N 0 0 548.647 3.885 10 0 KHAERN Cc1ccc(Cn2c3nnc(CCC(=O)NCCN4CCN(c5cccc(Cl)c5)CC4)n3c3ccccc3c2=O)cc1 ZINC000101036594 554565798 /nfs/dbraw/zinc/56/57/98/554565798.db2.gz RTNVLEUTADARLO-UHFFFAOYSA-N 0 0 584.124 3.925 10 0 KHAERN Cc1ccc(Cn2c3nnc(CCC(=O)NCCN4CCN(c5cccc(C)c5C)CC4)n3c3ccccc3c2=O)cc1 ZINC000101036600 554565728 /nfs/dbraw/zinc/56/57/28/554565728.db2.gz USCJLILFUIMTBE-UHFFFAOYSA-N 0 0 577.733 3.889 10 0 KHAERN O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)N1CCN(c2ccccc2F)CC1 ZINC000101036638 554565767 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ZINC000101055120 554569240 /nfs/dbraw/zinc/56/92/40/554569240.db2.gz MZTWTFGIUCLBPX-LOSJGSFVSA-N 0 0 574.722 3.857 10 0 KHAERN CCN(CC)C(=O)[C@H]1CCCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(CCc3cccc(OC)c3)C4=O)C2)C1 ZINC000101055126 554569196 /nfs/dbraw/zinc/56/91/96/554569196.db2.gz MZTWTFGIUCLBPX-DQEYMECFSA-N 0 0 574.722 3.857 10 0 KHAERN COc1ccc(Cl)cc1N1CCN(Cc2cc(=O)[nH]c(N3CCN(C(=O)c4cccc5ccccc54)CC3)n2)CC1 ZINC000101210802 554679258 /nfs/dbraw/zinc/67/92/58/554679258.db2.gz PNQGFBSIAAGOKP-UHFFFAOYSA-N 0 0 573.097 3.870 10 0 KHAERN COc1ccc([C@H]2[C@H](C(=O)NC[C@@H]3COc4ccccc4O3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC ZINC000101235112 554690384 /nfs/dbraw/zinc/69/03/84/554690384.db2.gz KZIRKKWYXYDEAM-RKGKASADSA-N 0 0 548.592 3.588 10 0 KHAERN COc1ccc([C@H]2[C@@H](C(=O)NC[C@@H]3COc4ccccc4O3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC ZINC000101235120 554690377 /nfs/dbraw/zinc/69/03/77/554690377.db2.gz KZIRKKWYXYDEAM-NVBMIGSGSA-N 0 0 548.592 3.588 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3ccc(OC)cc3OC)c21 ZINC000101265529 554698342 /nfs/dbraw/zinc/69/83/42/554698342.db2.gz FCPNXWJNSJHKHE-UHFFFAOYSA-N 0 0 525.421 3.568 10 0 KHAERN CCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)cc1 ZINC000101265594 554698312 /nfs/dbraw/zinc/69/83/12/554698312.db2.gz WTXMLYAPDLNAFO-UHFFFAOYSA-N 0 0 537.432 3.727 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)Nc3cc(OC)ccc3OC)c21 ZINC000101265596 554698325 /nfs/dbraw/zinc/69/83/25/554698325.db2.gz RBLBAWSKJVYHJE-UHFFFAOYSA-N 0 0 525.421 3.568 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)NC3CCN(Cc4ccccc4)CC3)c21 ZINC000101265659 554698366 /nfs/dbraw/zinc/69/83/66/554698366.db2.gz UXOHRKBTBZEREN-UHFFFAOYSA-N 0 0 562.530 3.693 10 0 KHAERN CCOC(=O)c1cccc(NC(=O)CCS(=O)(=O)c2cc(Br)cc3c2N(C(=O)CC)CC3)c1 ZINC000101265699 554698349 /nfs/dbraw/zinc/69/83/49/554698349.db2.gz NHYYZBCUQYWRES-UHFFFAOYSA-N 0 0 537.432 3.727 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)CCC(=O)N(C)c3ccc(OC)cc3OC)c21 ZINC000101265760 554698520 /nfs/dbraw/zinc/69/85/20/554698520.db2.gz JZOXKEDHUUUHOZ-UHFFFAOYSA-N 0 0 539.448 3.592 10 0 KHAERN COC(=O)c1ccc(Cl)cc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(Br)cc2)c(=O)[nH]1 ZINC000101273298 554701637 /nfs/dbraw/zinc/70/16/37/554701637.db2.gz ICTMLIRXFFNRPF-UHFFFAOYSA-N 0 0 572.846 3.536 10 0 KHAERN CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3cc(Br)cc4c3N(C(C)=O)CC4)CC2)cc1 ZINC000101325917 554728922 /nfs/dbraw/zinc/72/89/22/554728922.db2.gz YZNFYIWJNUFVIR-UHFFFAOYSA-N 0 0 534.476 3.960 10 0 KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)Nc4cccc(F)c4)CC3)c21 ZINC000101325920 554728940 /nfs/dbraw/zinc/72/89/40/554728940.db2.gz UHGDBDVZBOZOOK-UHFFFAOYSA-N 0 0 524.412 3.537 10 0 KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)N[C@@H](C)c4ccccc4)CC3)c21 ZINC000101325928 554728956 /nfs/dbraw/zinc/72/89/56/554728956.db2.gz XNWHWTMGTXQUPA-INIZCTEOSA-N 0 0 534.476 3.636 10 0 KHAERN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)N[C@H](C)c4ccccc4)CC3)c21 ZINC000101325932 554728978 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QJGVWAOIORMCJM-QGZVFWFLSA-N 0 0 550.475 3.796 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)NC4CCCCCC4)C3)c21 ZINC000101328484 554729727 /nfs/dbraw/zinc/72/97/27/554729727.db2.gz ZSYLMVFWHWBKDO-SFHVURJKSA-N 0 0 540.524 3.988 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)NC4CCCCCC4)C3)c21 ZINC000101328486 554729720 /nfs/dbraw/zinc/72/97/20/554729720.db2.gz ZSYLMVFWHWBKDO-GOSISDBHSA-N 0 0 540.524 3.988 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCCC[C@H]4CC)C3)c21 ZINC000101328523 554729703 /nfs/dbraw/zinc/72/97/03/554729703.db2.gz XXPMQJPEVLRMDJ-UYAOXDASSA-N 0 0 540.524 3.940 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCCC[C@@H]4CC)C3)c21 ZINC000101328526 554729712 /nfs/dbraw/zinc/72/97/12/554729712.db2.gz XXPMQJPEVLRMDJ-QUCCMNQESA-N 0 0 540.524 3.940 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCCC[C@H]4CC)C3)c21 ZINC000101328532 554729700 /nfs/dbraw/zinc/72/97/00/554729700.db2.gz XXPMQJPEVLRMDJ-AZUAARDMSA-N 0 0 540.524 3.940 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCCC[C@@H]4CC)C3)c21 ZINC000101328535 554729715 /nfs/dbraw/zinc/72/97/15/554729715.db2.gz XXPMQJPEVLRMDJ-ICSRJNTNSA-N 0 0 540.524 3.940 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N4CCc5ccccc54)C3)c21 ZINC000101328554 554729752 /nfs/dbraw/zinc/72/97/52/554729752.db2.gz ORMNTESQEIECDW-IBGZPJMESA-N 0 0 546.487 3.738 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N4CCc5ccccc54)C3)c21 ZINC000101328558 554729709 /nfs/dbraw/zinc/72/97/09/554729709.db2.gz ORMNTESQEIECDW-LJQANCHMSA-N 0 0 546.487 3.738 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@H](C(=O)N(C)C4CCCCC4)C3)c21 ZINC000101328622 554729679 /nfs/dbraw/zinc/72/96/79/554729679.db2.gz XRLFTFCXZCJVEI-SFHVURJKSA-N 0 0 540.524 3.940 10 0 KHAERN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC[C@@H](C(=O)N(C)C4CCCCC4)C3)c21 ZINC000101328628 554729741 /nfs/dbraw/zinc/72/97/41/554729741.db2.gz 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O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000101531392 554794778 /nfs/dbraw/zinc/79/47/78/554794778.db2.gz NSOFEYVEEADENN-UHFFFAOYSA-N 0 0 528.563 3.652 10 0 KHAERN Cc1ccc(Cl)cc1N1CCN(CCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3CC(C)C)CC1 ZINC000101533208 554795186 /nfs/dbraw/zinc/79/51/86/554795186.db2.gz RIXOUKHFGMOZKJ-UHFFFAOYSA-N 0 0 550.107 3.533 10 0 KHAERN CC(C)OCCCn1c2nnc(CCC(=O)N3CCN(c4cccc(Cl)c4)CC3)n2c2ccccc2c1=O ZINC000101533630 554795203 /nfs/dbraw/zinc/79/52/03/554795203.db2.gz WJGHXRBAWUYJDN-UHFFFAOYSA-N 0 0 537.064 3.794 10 0 KHAERN CC(C)OCCCn1c2nnc(CCC(=O)N3CCN(CCOc4ccc(Cl)cc4)CC3)n2c2ccccc2c1=O ZINC000101533768 554795314 /nfs/dbraw/zinc/79/53/14/554795314.db2.gz HVPTYXZUMGGPOB-UHFFFAOYSA-N 0 0 581.117 3.669 10 0 KHAERN O=C(c1ccco1)N1CCN(C(=O)[C@H]2CCCN(c3cccc4c3C(=O)N(Cc3cnc5ccccc5c3)C4=O)C2)CC1 ZINC000102690045 555007982 /nfs/dbraw/zinc/00/79/82/555007982.db2.gz FCDBMBMUMDXZGG-DEOSSOPVSA-N 0 0 577.641 3.825 10 0 KHAERN O=C(c1ccco1)N1CCN(C(=O)[C@@H]2CCCN(c3cccc4c3C(=O)N(Cc3cnc5ccccc5c3)C4=O)C2)CC1 ZINC000102690047 555008068 /nfs/dbraw/zinc/00/80/68/555008068.db2.gz FCDBMBMUMDXZGG-XMMPIXPASA-N 0 0 577.641 3.825 10 0 KHAERN O=C(NC[C@H]1C[C@@H]2C=C[C@H]1C2)[C@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)C1 ZINC000102711906 555017068 /nfs/dbraw/zinc/01/70/68/555017068.db2.gz AHYAYPMIOVSXKK-RYFAJOAYSA-N 0 0 513.594 3.756 10 0 KHAERN O=C(NC[C@H]1C[C@@H]2C=C[C@H]1C2)[C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccc4c(c2)OCO4)C3=O)C1 ZINC000102711911 555017086 /nfs/dbraw/zinc/01/70/86/555017086.db2.gz AHYAYPMIOVSXKK-FVTFTPSCSA-N 0 0 513.594 3.756 10 0 KHAERN COc1cc(/C=c2/sc3nc(-c4cc(OC)c(OC)c(OC)c4)nn3c2=O)ccc1OCc1ccccc1 ZINC000102848601 555084587 /nfs/dbraw/zinc/08/45/87/555084587.db2.gz YXCDBLQRCAHKFN-ZMOGYAJESA-N 0 0 531.590 3.979 10 0 KHAERN O=C(CN(CCN1CCOCC1)C(=O)c1cccc(F)c1)N1N=C(c2ccc(F)cc2)C[C@H]1c1ccc2c(c1)OCO2 ZINC000102856806 555087994 /nfs/dbraw/zinc/08/79/94/555087994.db2.gz VCCBDQGMTADAMD-MHZLTWQESA-N 0 0 576.600 3.846 10 0 KHAERN O=C(CN(CCN1CCOCC1)C(=O)c1cccc(F)c1)N1N=C(c2ccc(F)cc2)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000102856811 555088293 /nfs/dbraw/zinc/08/82/93/555088293.db2.gz VCCBDQGMTADAMD-HHHXNRCGSA-N 0 0 576.600 3.846 10 0 KHAERN COCCN(CC(=O)N(CCc1ccc(OC)c(OC)c1)Cc1ccc(C)s1)S(=O)(=O)c1ccccc1 ZINC000103038069 555223467 /nfs/dbraw/zinc/22/34/67/555223467.db2.gz KBRWOTSMUNCLMV-UHFFFAOYSA-N 0 0 546.711 3.982 10 0 KHAERN O=C(c1cccc(Cl)c1)N(CCN1CCOCC1)Cc1cnc(S(=O)(=O)Cc2ccccc2)n1C1CC1 ZINC000103065704 555246099 /nfs/dbraw/zinc/24/60/99/555246099.db2.gz ZTVHMWBMMDGPQB-UHFFFAOYSA-N 0 0 543.089 3.820 10 0 KHAERN CCCN(CC(=O)Nc1ccc(N2CCN(C(=O)c3ccc(OC)cc3)CC2)cc1)S(=O)(=O)c1ccccc1 ZINC000103066459 555246649 /nfs/dbraw/zinc/24/66/49/555246649.db2.gz HVXLLDVVUOILSD-UHFFFAOYSA-N 0 0 550.681 3.697 10 0 KHAERN COc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)NC(C)C)[C@H](c3ccc(Cl)cc3)C2)cc1 ZINC000103077889 555256570 /nfs/dbraw/zinc/25/65/70/555256570.db2.gz BCFABUIPIFXURE-SANMLTNESA-N 0 0 542.080 3.779 10 0 KHAERN COc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)NC(C)C)[C@@H](c3ccc(Cl)cc3)C2)cc1 ZINC000103077893 555256595 /nfs/dbraw/zinc/25/65/95/555256595.db2.gz BCFABUIPIFXURE-AREMUKBSSA-N 0 0 542.080 3.779 10 0 KHAERN CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)C[C@@H]1C ZINC000103124889 555292933 /nfs/dbraw/zinc/29/29/33/555292933.db2.gz CFDSYMKRRMJSPS-KRWDZBQOSA-N 0 0 586.084 3.830 10 0 KHAERN CCNC(=O)N1CCN(c2cc(Cl)nc(SCC(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)n2)C[C@H]1C ZINC000103124892 555292960 /nfs/dbraw/zinc/29/29/60/555292960.db2.gz CFDSYMKRRMJSPS-QGZVFWFLSA-N 0 0 586.084 3.830 10 0 KHAERN CN(C)c1ccc(-c2nnc(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccc(Br)cc3)s2)cc1 ZINC000103131000 555300154 /nfs/dbraw/zinc/30/01/54/555300154.db2.gz JVUMMTWPOHQWSW-SFHVURJKSA-N 0 0 536.477 3.825 10 0 KHAERN CN(C)c1ccc(-c2nnc(NC(=O)[C@H]3CCCN3S(=O)(=O)c3ccc(Br)cc3)s2)cc1 ZINC000103131004 555300144 /nfs/dbraw/zinc/30/01/44/555300144.db2.gz JVUMMTWPOHQWSW-GOSISDBHSA-N 0 0 536.477 3.825 10 0 KHAERN COc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)c3cccs3)[C@H](c3ccc4c(c3)OCO4)C2)cc1 ZINC000103166669 555323036 /nfs/dbraw/zinc/32/30/36/555323036.db2.gz JQINZXKVPONJQO-VWLOTQADSA-N 0 0 576.675 3.638 10 0 KHAERN COc1ccc(C2=NN(C(=O)CN(CCN3CCOCC3)C(=O)c3cccs3)[C@@H](c3ccc4c(c3)OCO4)C2)cc1 ZINC000103166672 555323077 /nfs/dbraw/zinc/32/30/77/555323077.db2.gz JQINZXKVPONJQO-RUZDIDTESA-N 0 0 576.675 3.638 10 0 KHAERN Cc1ccc(CO[C@@H]2C[C@](OCc3cccc(C(F)(F)F)c3)(C(=O)NC[C@@H]3CCCO3)C[C@@H](O)[C@H]2O)cc1 ZINC000103179276 555328536 /nfs/dbraw/zinc/32/85/36/555328536.db2.gz WSNCCKPBVHRNFW-DWVJAJOPSA-N 0 0 537.575 3.665 10 0 KHAERN Cc1ccc(CO[C@H]2C[C@](OCc3cccc(C(F)(F)F)c3)(C(=O)NC[C@@H]3CCCO3)C[C@@H](O)[C@H]2O)cc1 ZINC000103179280 555328473 /nfs/dbraw/zinc/32/84/73/555328473.db2.gz WSNCCKPBVHRNFW-OPTOMFAQSA-N 0 0 537.575 3.665 10 0 KHAERN Cc1ccc(CO[C@@H]2C[C@](OCc3cccc(C(F)(F)F)c3)(C(=O)NC[C@H]3CCCO3)C[C@@H](O)[C@H]2O)cc1 ZINC000103179284 555328546 /nfs/dbraw/zinc/32/85/46/555328546.db2.gz WSNCCKPBVHRNFW-CMSSPHMHSA-N 0 0 537.575 3.665 10 0 KHAERN Cc1ccc(CO[C@H]2C[C@](OCc3cccc(C(F)(F)F)c3)(C(=O)NC[C@H]3CCCO3)C[C@@H](O)[C@H]2O)cc1 ZINC000103179288 555328482 /nfs/dbraw/zinc/32/84/82/555328482.db2.gz WSNCCKPBVHRNFW-NUPXYHBHSA-N 0 0 537.575 3.665 10 0 KHAERN O=C(NC[C@@H]1CCCO1)[C@]1(OCc2ccc(F)cc2F)C[C@@H](O)[C@@H](O)[C@H](OCc2cccc(OC(F)(F)F)c2)C1 ZINC000103189249 555332692 /nfs/dbraw/zinc/33/26/92/555332692.db2.gz BZESOFCJAYJYQS-INVLFURNSA-N 0 0 575.527 3.515 10 0 KHAERN O=C(NC[C@@H]1CCCO1)[C@]1(OCc2ccc(F)cc2F)C[C@@H](O)[C@@H](O)[C@@H](OCc2cccc(OC(F)(F)F)c2)C1 ZINC000103189251 555332687 /nfs/dbraw/zinc/33/26/87/555332687.db2.gz BZESOFCJAYJYQS-VUTZULNRSA-N 0 0 575.527 3.515 10 0 KHAERN O=C(NC[C@H]1CCCO1)[C@]1(OCc2ccc(F)cc2F)C[C@@H](O)[C@@H](O)[C@H](OCc2cccc(OC(F)(F)F)c2)C1 ZINC000103189255 555332700 /nfs/dbraw/zinc/33/27/00/555332700.db2.gz BZESOFCJAYJYQS-OHNQWYCASA-N 0 0 575.527 3.515 10 0 KHAERN O=C(NC[C@H]1CCCO1)[C@]1(OCc2ccc(F)cc2F)C[C@@H](O)[C@@H](O)[C@@H](OCc2cccc(OC(F)(F)F)c2)C1 ZINC000103189258 555332685 /nfs/dbraw/zinc/33/26/85/555332685.db2.gz BZESOFCJAYJYQS-TXKDOCKMSA-N 0 0 575.527 3.515 10 0 KHAERN CC(=O)Nc1ccc(NC(=O)CSc2nn3c(SCC(=O)Nc4ccc(NC(C)=O)cc4)nnc3s2)cc1 ZINC000103531200 555431152 /nfs/dbraw/zinc/43/11/52/555431152.db2.gz INGGXYVMSCJIFL-UHFFFAOYSA-N 0 0 570.682 3.564 10 0 KHAERN CCOC(=O)c1c(N)/c(=C\c2ccccc2F)c2n1C(=O)[C@@H](c1ccccc1F)SC=2C(=O)OC(C)C ZINC000103976355 571370533 /nfs/dbraw/zinc/37/05/33/571370533.db2.gz AZPOBGBXCRNZCJ-GNBRFLJNSA-N 0 0 526.561 3.542 10 0 KHAERN CCOC(=O)c1c(N)/c(=C\c2ccccc2F)c2n1C(=O)[C@H](c1ccccc1F)SC=2C(=O)OC(C)C ZINC000103976361 571370524 /nfs/dbraw/zinc/37/05/24/571370524.db2.gz AZPOBGBXCRNZCJ-ILAWTMEDSA-N 0 0 526.561 3.542 10 0 KHAERN CCOC(=O)C1=c2/c(=C/c3cccs3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@H](c2cccs2)S1 ZINC000103976431 571370579 /nfs/dbraw/zinc/37/05/79/571370579.db2.gz LVYCAIVUZYXHLI-UEBLJOKOSA-N 0 0 556.712 3.655 10 0 KHAERN CCOC(=O)C1=c2/c(=C/c3cccs3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@@H](c2cccs2)S1 ZINC000103976436 571370576 /nfs/dbraw/zinc/37/05/76/571370576.db2.gz LVYCAIVUZYXHLI-PVGBUVFQSA-N 0 0 556.712 3.655 10 0 KHAERN COC(=O)C1=c2/c(=C/c3ccc(C)cc3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@@H](c2ccc(C)cc2)S1 ZINC000103976589 571370560 /nfs/dbraw/zinc/37/05/60/571370560.db2.gz JADINZRVCSKCCB-CVMWMZFYSA-N 0 0 558.681 3.758 10 0 KHAERN COC(=O)C1=c2/c(=C/c3ccc(C)cc3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@H](c2ccc(C)cc2)S1 ZINC000103976593 571370558 /nfs/dbraw/zinc/37/05/58/571370558.db2.gz JADINZRVCSKCCB-QAHUDSGCSA-N 0 0 558.681 3.758 10 0 KHAERN COC(=O)c1c(N)/c(=C\c2ccc(OC)c(OC(C)C)c2)c2n1C(=O)[C@@H](c1ccc(OC(C)C)c(OC)c1)SC=2C(=O)OC ZINC000103976747 571370669 /nfs/dbraw/zinc/37/06/69/571370669.db2.gz DWUPHGPYNKMGIC-XKAPRJSOSA-N 0 0 624.712 3.687 10 0 KHAERN COC(=O)c1c(N)/c(=C\c2ccc(OC)c(OC(C)C)c2)c2n1C(=O)[C@H](c1ccc(OC(C)C)c(OC)c1)SC=2C(=O)OC ZINC000103976751 571370637 /nfs/dbraw/zinc/37/06/37/571370637.db2.gz DWUPHGPYNKMGIC-JVELKTRGSA-N 0 0 624.712 3.687 10 0 KHAERN CCOC(=O)c1c(N)/c(=C\c2ccc(Cl)cc2)c2n1C(=O)[C@@H](c1ccc(Cl)cc1)SC=2C(=O)OC ZINC000103976756 571370644 /nfs/dbraw/zinc/37/06/44/571370644.db2.gz BVPVHORPVYISDQ-GUOCTKQSSA-N 0 0 531.417 3.792 10 0 KHAERN CCOC(=O)c1c(N)/c(=C\c2ccc(Cl)cc2)c2n1C(=O)[C@H](c1ccc(Cl)cc1)SC=2C(=O)OC ZINC000103976761 571370636 /nfs/dbraw/zinc/37/06/36/571370636.db2.gz BVPVHORPVYISDQ-RKCQOLGWSA-N 0 0 531.417 3.792 10 0 KHAERN CCOC(=O)c1c(N)/c(=C\c2ccccc2Cl)c2n1C(=O)[C@@H](c1ccccc1Cl)SC=2C(=O)OC ZINC000103976801 571370630 /nfs/dbraw/zinc/37/06/30/571370630.db2.gz GIFLFHRNCGUZHD-FFXXTYGZSA-N 0 0 531.417 3.792 10 0 KHAERN CCOC(=O)c1c(N)/c(=C\c2ccccc2Cl)c2n1C(=O)[C@H](c1ccccc1Cl)SC=2C(=O)OC ZINC000103976805 571370689 /nfs/dbraw/zinc/37/06/89/571370689.db2.gz GIFLFHRNCGUZHD-NKSQBSFPSA-N 0 0 531.417 3.792 10 0 KHAERN CCOC(=O)C1=c2/c(=C/c3ccc(OC)cc3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@H](c2ccc(OC)cc2)S1 ZINC000103976839 571370619 /nfs/dbraw/zinc/37/06/19/571370619.db2.gz ASQBGBKZADNBJD-OLIAQGHGSA-N 0 0 604.706 3.549 10 0 KHAERN CCOC(=O)C1=c2/c(=C/c3ccc(OC)cc3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@@H](c2ccc(OC)cc2)S1 ZINC000103976844 571370682 /nfs/dbraw/zinc/37/06/82/571370682.db2.gz ASQBGBKZADNBJD-WTDOPDLHSA-N 0 0 604.706 3.549 10 0 KHAERN CCOC(=O)C1=c2/c(=C/c3cccc(OC)c3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@H](c2cccc(OC)c2)S1 ZINC000103976850 571370623 /nfs/dbraw/zinc/37/06/23/571370623.db2.gz IDYFBNPUCAOKHE-OXIKZWMZSA-N 0 0 604.706 3.549 10 0 KHAERN CCOC(=O)C1=c2/c(=C/c3cccc(OC)c3)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@@H](c2cccc(OC)c2)S1 ZINC000103976856 571370666 /nfs/dbraw/zinc/37/06/66/571370666.db2.gz IDYFBNPUCAOKHE-QEYQTOMISA-N 0 0 604.706 3.549 10 0 KHAERN CCOC(=O)C1=c2/c(=C/c3ccccc3OC)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@H](c2ccccc2OC)S1 ZINC000103976885 571370643 /nfs/dbraw/zinc/37/06/43/571370643.db2.gz NELYQVNGEUOAML-XQMNFSPHSA-N 0 0 604.706 3.549 10 0 KHAERN CCOC(=O)C1=c2/c(=C/c3ccccc3OC)c(N)c(S(=O)(=O)c3ccccc3)n2C(=O)[C@@H](c2ccccc2OC)S1 ZINC000103976891 571370629 /nfs/dbraw/zinc/37/06/29/571370629.db2.gz NELYQVNGEUOAML-YGOKTAHOSA-N 0 0 604.706 3.549 10 0 KHAERN CCCCOC(=O)c1c(N)/c(=C\c2ccc(OC)cc2)c2n1C(=O)[C@@H](c1ccc(OC)cc1)SC=2C(=O)OCC ZINC000103977120 571370695 /nfs/dbraw/zinc/37/06/95/571370695.db2.gz CQEBDKFJUGFAKM-CWCGOZQBSA-N 0 0 564.660 3.673 10 0 KHAERN CCCCOC(=O)c1c(N)/c(=C\c2ccc(OC)cc2)c2n1C(=O)[C@H](c1ccc(OC)cc1)SC=2C(=O)OCC ZINC000103977127 571370641 /nfs/dbraw/zinc/37/06/41/571370641.db2.gz CQEBDKFJUGFAKM-QPJXPZJXSA-N 0 0 564.660 3.673 10 0 KHAERN CCOC(=O)C1=c2/c(=C/c3ccc(Cl)cc3)c(N)c(C(=O)OC)n2C(=O)[C@H](c2ccc(Cl)cc2)S1 ZINC000103977555 571370736 /nfs/dbraw/zinc/37/07/36/571370736.db2.gz CJQTUPWSFIBHGZ-RKCQOLGWSA-N 0 0 531.417 3.792 10 0 KHAERN CCOC(=O)C1=c2/c(=C/c3ccc(Cl)cc3)c(N)c(C(=O)OC)n2C(=O)[C@@H](c2ccc(Cl)cc2)S1 ZINC000103977560 571370756 /nfs/dbraw/zinc/37/07/56/571370756.db2.gz CJQTUPWSFIBHGZ-GUOCTKQSSA-N 0 0 531.417 3.792 10 0 KHAERN CC1=C(C(=O)OCc2ccccc2)[C@]2(C(=O)O1)c1cc(Br)ccc1NC(N)=C2C(=O)OC(C)C ZINC000103977693 571370799 /nfs/dbraw/zinc/37/07/99/571370799.db2.gz COLGWHGYSXRACD-RUZDIDTESA-N 0 0 527.371 3.809 10 0 KHAERN CC1=C(C(=O)OCc2ccccc2)[C@@]2(C(=O)O1)c1cc(Br)ccc1NC(N)=C2C(=O)OC(C)C ZINC000103977697 571370742 /nfs/dbraw/zinc/37/07/42/571370742.db2.gz COLGWHGYSXRACD-VWLOTQADSA-N 0 0 527.371 3.809 10 0 KHAERN CC(C)OC(=O)C1=c2oc(=O)/c(=C\c3ccc(Br)cc3)n2-c2oc(N)nc2[C@@H]1c1ccc(Br)cc1 ZINC000105219896 571392017 /nfs/dbraw/zinc/39/20/17/571392017.db2.gz ARODKBSIFREABR-ZKTNYTPDSA-N 0 0 601.251 3.602 10 0 KHAERN CC(C)OC(=O)C1=c2oc(=O)/c(=C\c3ccc(Br)cc3)n2-c2oc(N)nc2[C@H]1c1ccc(Br)cc1 ZINC000105219901 571391983 /nfs/dbraw/zinc/39/19/83/571391983.db2.gz ARODKBSIFREABR-RLGUWMIQSA-N 0 0 601.251 3.602 10 0 KHAERN COC(=O)C1=c2oc(=O)/c(=C\c3ccc(Cl)cc3Cl)n2-c2oc(N)nc2[C@@H]1c1ccc(Cl)cc1Cl ZINC000105219918 571392011 /nfs/dbraw/zinc/39/20/11/571392011.db2.gz FPZLZCJKKOBWHV-KNDGBBJPSA-N 0 0 553.185 3.912 10 0 KHAERN COC(=O)C1=c2oc(=O)/c(=C\c3ccc(Cl)cc3Cl)n2-c2oc(N)nc2[C@H]1c1ccc(Cl)cc1Cl ZINC000105219921 571392033 /nfs/dbraw/zinc/39/20/33/571392033.db2.gz FPZLZCJKKOBWHV-KBHCHJSJSA-N 0 0 553.185 3.912 10 0 KHAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3C(F)(F)F)n2-c2oc(N)nc2[C@@H]1c1ccccc1C(F)(F)F ZINC000105220201 571392117 /nfs/dbraw/zinc/39/21/17/571392117.db2.gz USIZVPQIDGJZFZ-ABPVARSCSA-N 0 0 565.426 3.726 10 0 KHAERN CCOC(=O)C1=c2oc(=O)/c(=C\c3ccccc3C(F)(F)F)n2-c2oc(N)nc2[C@H]1c1ccccc1C(F)(F)F ZINC000105220205 571392129 /nfs/dbraw/zinc/39/21/29/571392129.db2.gz USIZVPQIDGJZFZ-YTBHAWNYSA-N 0 0 565.426 3.726 10 0 KHAERN CC(=O)N1CCN(C(=O)C[C@@H]2CCN3C[C@@H]2CCCOc2ccccc2CN(Cc2cnc4ccccc4c2)CC3=O)CC1 ZINC000107429083 571420150 /nfs/dbraw/zinc/42/01/50/571420150.db2.gz PAXRNSXNTBSBFE-JDXGNMNLSA-N 0 0 597.760 3.955 10 0 KHAERN CNC(=O)Nc1ccc(-c2nc(-c3ccc(NC(=O)Nc4cccnc4)cc3)nc(N3CCOCC3)n2)cc1 ZINC000112976172 571438509 /nfs/dbraw/zinc/43/85/09/571438509.db2.gz IHYHDILHRSDKMN-UHFFFAOYSA-N 0 0 525.573 3.833 10 0 KHAERN C[C@H]1CN(C(=O)c2cc3c(C(=O)C(=O)N(C)C)cn(C)c3cc2Cl)[C@@H](C)CN1Cc1ccc(F)cc1 ZINC000141564365 562833680 /nfs/dbraw/zinc/83/36/80/562833680.db2.gz ZMELOYOKMZBMRB-IRXDYDNUSA-N 0 0 513.013 3.977 10 0 KHAERN C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c1nc(N)nc2N ZINC000148830321 571456986 /nfs/dbraw/zinc/45/69/86/571456986.db2.gz QRFKPYFPNQLZIP-ZLZVUVTQSA-N 0 0 608.611 3.586 10 0 KHAERN COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c3nc(NC(=O)Cc3ccccc3)[nH]c4=O)[C@H](O)[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1 ZINC000150346029 571460321 /nfs/dbraw/zinc/46/03/21/571460321.db2.gz LPWLTELTFNDGBM-KKKGQUFWSA-N 0 0 703.752 3.946 10 0 KHAERN CC(C)C[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)OC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(Br)cc2)NC1=O ZINC000150523760 562843688 /nfs/dbraw/zinc/84/36/88/562843688.db2.gz YXEFUJOISXBAIQ-IRGGMKSGSA-N 0 0 665.670 3.651 10 0 KHAERN Cc1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)cc(C)c1O ZINC000167926084 562851140 /nfs/dbraw/zinc/85/11/40/562851140.db2.gz SZNJYIBQFHNVJS-AWEZNQCLSA-N 0 0 553.134 3.965 10 0 KHAERN CCC(C)(C)OC(=O)N[C@@H](c1ccccc1)[C@@H](O)C(=O)O[C@H]1C[C@@]2(O)[C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C(=O)[C@H](O)C(=C1C)C2(C)C ZINC000169310032 562854628 /nfs/dbraw/zinc/85/46/28/562854628.db2.gz MQCPMAHSFASPOM-BGKJQISDSA-N 0 0 821.917 3.650 10 0 KHAERN Cc1c(C)c(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1O ZINC000169345416 562861605 /nfs/dbraw/zinc/86/16/05/562861605.db2.gz HFVJRWCTLSRWRN-ZDUSSCGKSA-N 0 0 553.134 3.965 10 0 KHAERN Cc1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)c(C)cc1O ZINC000169345419 562861612 /nfs/dbraw/zinc/86/16/12/562861612.db2.gz KCVUYMQCXQJBRV-ZDUSSCGKSA-N 0 0 553.134 3.965 10 0 KHAERN Cc1cccc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)c1 ZINC000169345435 562861639 /nfs/dbraw/zinc/86/16/39/562861639.db2.gz VLTNXXZNHLIABH-AWEZNQCLSA-N 0 0 523.108 3.951 10 0 KHAERN [NH3+][C@@H](Cc1cc(I)c(Oc2ccccc2)c(I)c1)C(=O)[O-] ZINC000169345436 562861637 /nfs/dbraw/zinc/86/16/37/562861637.db2.gz UHZWRGXBMIWAMZ-ZDUSSCGKSA-N 0 0 509.081 3.643 10 0 KHAERN [NH3+][C@@H](Cc1cc(I)c(Oc2cccc(F)c2)c(I)c1)C(=O)[O-] ZINC000169345445 562861620 /nfs/dbraw/zinc/86/16/20/562861620.db2.gz OAGWPANXYJOAFZ-ZDUSSCGKSA-N 0 0 527.071 3.782 10 0 KHAERN [NH3+][C@@H](Cc1cc(I)c(Cc2ccc(O)c(I)c2)c(I)c1)C(=O)[O-] ZINC000169346250 562861721 /nfs/dbraw/zinc/86/17/21/562861721.db2.gz DSBHIDNJTDGVEL-AWEZNQCLSA-N 0 0 649.004 3.751 10 0 KHAERN Cc1cc(Oc2c(I)cc(C[C@H]([NH3+])C(=O)[O-])cc2I)ccc1N ZINC000169346254 562861738 /nfs/dbraw/zinc/86/17/38/562861738.db2.gz HSTWPSHOTNZRSR-AWEZNQCLSA-N 0 0 538.123 3.533 10 0 KHAERN O=C(OC[C@H]1O[C@@H](n2ccc(O)cc2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 ZINC000199168660 571569011 /nfs/dbraw/zinc/56/90/11/571569011.db2.gz GUEPFYBEHGIHIW-YULOIDQLSA-N 0 0 555.539 3.760 10 0 KHAERN Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)nc3c2cnn3C(C)C)c(=O)[nH]1 ZINC000201491609 562873462 /nfs/dbraw/zinc/87/34/62/562873462.db2.gz WGDUEUOSWFHQIH-UHFFFAOYSA-N 0 0 514.630 3.747 10 0 KHAERN CCCC(=O)c1cnn(-c2ccc(NC(=O)c3cn(CC(=O)N4CCN(C)CC4)c4ccc(Cl)cc34)nn2)c1C ZINC000203553584 562873972 /nfs/dbraw/zinc/87/39/72/562873972.db2.gz BJGNAIOOAINEET-UHFFFAOYSA-N 0 0 563.062 3.588 10 0 KHAERN O=C(Nc1ccn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2F)c(=O)n1)c1ccccc1 ZINC000204300675 571569380 /nfs/dbraw/zinc/56/93/80/571569380.db2.gz MMIZOEMKWWGUGO-POHJQOBCSA-N 0 0 557.534 3.814 10 0 KHAERN NC(=O)[C@H]1CCS[C@@H]2C[C@]3(CCCN3CC(=O)c3ccc(NC(=O)COc4ccc(Cl)cc4Cl)cc3)C(=O)N21 ZINC000208325253 571573861 /nfs/dbraw/zinc/57/38/61/571573861.db2.gz SZRMLVAGFGDNDA-ZJSFPPFMSA-N 0 0 591.517 3.577 10 0 KHAERN CN1C[C@H](NC(=O)c2nc3ccccc3s2)CCC[C@@H](C(=O)NCc2cc(F)cc(F)c2)CC1=O ZINC000225405932 291810167 /nfs/dbraw/zinc/81/01/67/291810167.db2.gz WLQCJODTCGNYLY-VQIMIIECSA-N 0 0 500.571 3.638 10 0 KHAERN C[C@@]12Cc3[nH]nc(C(=O)Nc4cnn([C@H](c5ccccc5)[C@H]5CCCCS5(=O)=O)c4)c3C[C@@H]1C2(F)F ZINC000231428538 562881186 /nfs/dbraw/zinc/88/11/86/562881186.db2.gz JNRFIKALOWSUBG-DAVFGYKESA-N 0 0 515.586 3.785 10 0 in-vitro KHAERN Cc1nc2ccc(S(=O)(=O)N[C@H](C(=O)N3CCN(c4ccc(C)cc4)[C@H](C)C3)C(C)C)cc2s1 ZINC000245257913 572222992 /nfs/dbraw/zinc/22/29/92/572222992.db2.gz HNOAURCBBUZKOH-KOSHJBKYSA-N 0 0 500.690 3.953 10 0 KHAERN CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000253534322 560040036 /nfs/dbraw/zinc/04/00/36/560040036.db2.gz LKYNAQSYQLFTCM-ISHQYXMVSA-N 0 0 562.744 3.515 10 0 KHAERN CC(=O)OC(C)(C)CCC(=O)[C@](C)(O)[C@@H]1[C@H](O)C[C@@]2(C)[C@H]3CC=C4[C@@H](C[C@H](O)[C@@H](O)C4(C)C)[C@]3(C)C(=O)C[C@]12C ZINC000253534324 560040030 /nfs/dbraw/zinc/04/00/30/560040030.db2.gz LKYNAQSYQLFTCM-OZZBXEQFSA-N 0 0 562.744 3.515 10 0 KHAERN COC(C)(C)[C@H]1O[C@@]23O[C@@H]1C[C@@H](C)[C@@H]2[C@@]1(C)CC[C@@]24C[C@@]25CC[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)[C@@H]5CC[C@H]4[C@]1(C)[C@H]3O ZINC000255225462 572303959 /nfs/dbraw/zinc/30/39/59/572303959.db2.gz LAOCOVISLMUJNC-OBWXLDMWSA-N 0 0 634.851 3.776 10 0 KHAERN O=C([C@@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccsc2)C3=O)C1)N(CCO)Cc1ccccc1 ZINC000299767572 572135659 /nfs/dbraw/zinc/13/56/59/572135659.db2.gz ICBWKULUJHRCBX-JOCHJYFZSA-N 0 0 503.624 3.782 10 0 KHAERN O=C([C@H]1CCCN(c2cccc3c2C(=O)N(Cc2ccsc2)C3=O)C1)N(CCO)Cc1ccccc1 ZINC000299767578 572135706 /nfs/dbraw/zinc/13/57/06/572135706.db2.gz ICBWKULUJHRCBX-QFIPXVFZSA-N 0 0 503.624 3.782 10 0 KHAERN COc1cc2c(cc1OC)CN(C(=O)[C@@H]1CCCN(c3cccc4c3C(=O)N(CCn3nc(C)cc3C)C4=O)C1)CC2 ZINC000299782898 572136023 /nfs/dbraw/zinc/13/60/23/572136023.db2.gz XLRIVHRLTZPFGL-HSZRJFAPSA-N 0 0 571.678 3.615 10 0 KHAERN COc1cc2c(cc1OC)CN(C(=O)[C@H]1CCCN(c3cccc4c3C(=O)N(CCn3nc(C)cc3C)C4=O)C1)CC2 ZINC000299782937 572136344 /nfs/dbraw/zinc/13/63/44/572136344.db2.gz XLRIVHRLTZPFGL-QHCPKHFHSA-N 0 0 571.678 3.615 10 0 KHAERN CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000301320198 572143933 /nfs/dbraw/zinc/14/39/33/572143933.db2.gz WQICQGUHVCFQAZ-CUPIEXAXSA-N 0 0 786.952 3.673 10 0 KHAERN