smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)C[C@@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000217956772 571602753 /nfs/dbraw/zinc/60/27/53/571602753.db2.gz YBVWOIBZXWUVKR-NDEPHWFRSA-N 0 0 599.680 5.071 50 70 biogenic KKIARN COC(=O)C[C@@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000217966380 571602789 /nfs/dbraw/zinc/60/27/89/571602789.db2.gz GFMJONNNWBTWFR-NDEPHWFRSA-N 0 0 557.643 5.136 50 70 biogenic KKIARN CCOC(=O)Nc1ccc2c(COC(=O)c3c4ccccc4nc4c3CCCC4=Cc3cc(OC)c(OC)c(OC)c3)cc(=O)oc2c1 ZINC000159444252 571530335 /nfs/dbraw/zinc/53/03/35/571530335.db2.gz QXDSLHWESPMTOT-JCMHNJIXSA-N 0 0 650.684 7.169 50 70 KKIARN COc1ccc(NC(=O)COC(=O)c2c3ccccc3nc3c2CCC/C3=C/c2ccc(Cl)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000159471389 571530344 /nfs/dbraw/zinc/53/03/44/571530344.db2.gz HGHHCCKJTRBWCZ-GFMRDNFCSA-N 0 0 660.192 6.744 50 70 KKIARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc(OC)c(OC)c1 ZINC000159466670 571530404 /nfs/dbraw/zinc/53/04/04/571530404.db2.gz MYEXKVSFEFJUMG-QOMWVZHYSA-N 0 0 681.786 6.558 50 70 KKIARN Cc1ccc(NC(=O)COC(=O)c2c3ccccc3nc3c2CCC/C3=C/c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000159438815 571530340 /nfs/dbraw/zinc/53/03/40/571530340.db2.gz MOBUHZIZVVWCOA-NFFVHWSESA-N 0 0 665.856 7.688 50 70 KKIARN CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc(OC)cc1 ZINC000159471939 571530348 /nfs/dbraw/zinc/53/03/48/571530348.db2.gz WOHSCVPBOFPVBE-QLYXXIJNSA-N 0 0 651.760 6.550 50 70 KKIARN COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2ccccc2C(=O)NCc2ccc(C)cc2)cc1OC ZINC000159467007 571530350 /nfs/dbraw/zinc/53/03/50/571530350.db2.gz FFCZWGMCCKHMOG-HFTWOUSFSA-N 0 0 655.751 7.163 50 70 KKIARN CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(c1)oc(C(F)(F)F)c(-c1ccc3c(c1)OCCO3)c2=O ZINC000159674561 571530475 /nfs/dbraw/zinc/53/04/75/571530475.db2.gz YESCUDQLOCWIND-CYFREDJKSA-N 0 0 650.606 6.939 50 70 KKIARN O=C(Nc1sc(Cc2nc(-c3ccc(Cl)cc3)c(NC(=O)c3ccco3)s2)nc1-c1ccc(Cl)cc1)c1ccco1 ZINC000159692115 571530474 /nfs/dbraw/zinc/53/04/74/571530474.db2.gz UJGRHYBDIJIKNK-UHFFFAOYSA-N 0 0 621.527 8.522 50 70 KKIARN COP(=O)(OC)[C@H](c1ccc(F)cc1)N(C(=O)Nc1cc(NC(=O)N(c2nc[nH]n2)[C@H](c2ccc(F)cc2)P(=O)(OC)OC)ccc1C)c1nc[nH]n1 ZINC000160462649 571530755 /nfs/dbraw/zinc/53/07/55/571530755.db2.gz VQIQGYGDIIXRQL-RRPNLBNLSA-N 0 0 774.619 6.956 50 70 KKIARN COP(=O)(OC)[C@H](c1ccc(F)cc1)N(C(=O)Nc1ccc(C)c(NC(=O)N(c2nc[nH]n2)[C@H](c2ccc(F)cc2)P(=O)(OC)OC)c1)c1nc[nH]n1 ZINC000160462514 571530773 /nfs/dbraw/zinc/53/07/73/571530773.db2.gz VQIQGYGDIIXRQL-SXOMAYOGSA-N 0 0 774.619 6.956 50 70 KKIARN CCOc1ccc(NC(=O)COc2ccc(C(=O)OCC(=O)NCCN3C(=O)S/C(=C/c4ccc(C(C)(C)C)cc4)C3=O)cc2OC)cc1 ZINC000159425931 571530111 /nfs/dbraw/zinc/53/01/11/571530111.db2.gz MCZCGZBHSNERQD-NDZAJKAJSA-N 0 0 689.787 5.418 50 70 KKIARN CCN(CC)S(=O)(=O)c1ccc(C)c(NC(=O)COC(=O)c2c3ccccc3nc3c2CCC/C3=C/c2ccc(C(C)(C)C)cc2)c1 ZINC000159439731 571530311 /nfs/dbraw/zinc/53/03/11/571530311.db2.gz JHYBTQAJDVEXIC-QYQHSDTDSA-N 0 0 653.845 7.544 50 70 KKIARN COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)N3CCc4[nH]c5ccccc5c4C3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000217668835 571602341 /nfs/dbraw/zinc/60/23/41/571602341.db2.gz ZGFOESBDOORBFY-NYDCQLBNSA-N 0 0 652.792 5.756 50 70 biogenic KKIARN COc1cc([C@@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)ccc1OCc1nccn1C ZINC000218056335 571603204 /nfs/dbraw/zinc/60/32/04/571603204.db2.gz VTNHVQOONVRIJY-FQEVSTJZSA-N 0 0 502.567 5.117 50 70 biogenic KKIARN COc1cc([C@H]2CC(=O)Oc3ccc4c(c32)OC2(CCCCC2)CC4=O)ccc1OCc1nccn1C ZINC000218056393 571603222 /nfs/dbraw/zinc/60/32/22/571603222.db2.gz VTNHVQOONVRIJY-HXUWFJFHSA-N 0 0 502.567 5.117 50 70 biogenic KKIARN COC(=O)C[C@@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000218115113 571603514 /nfs/dbraw/zinc/60/35/14/571603514.db2.gz YGRMPIKIHVHWJT-NDEPHWFRSA-N 0 0 569.654 5.062 50 70 biogenic KKIARN COC(=O)C[C@H](c1ccccc1OCCc1ccc2c(c1)CCO2)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000218115036 571603550 /nfs/dbraw/zinc/60/35/50/571603550.db2.gz YGRMPIKIHVHWJT-MUUNZHRXSA-N 0 0 569.654 5.062 50 70 biogenic KKIARN COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1 ZINC000159472075 571530334 /nfs/dbraw/zinc/53/03/34/571530334.db2.gz YBPJIOVAMAGKFM-FLFQWRMESA-N 0 0 692.237 8.762 50 70 KKIARN CCOC(=O)c1c(-c2ccc(OC)c(OC)c2)csc1NC(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C\c1cccs1)CC2 ZINC000159469135 571530355 /nfs/dbraw/zinc/53/03/55/571530355.db2.gz WBTSSNVWIVVYQP-PGMHBOJBSA-N 0 0 654.766 7.501 50 70 KKIARN CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(-n3[nH]c(Nc4ccccc4)c(Sc4nnnn4-c4ccccc4)c3=O)cc2)c(C(C)(C)CC)c1 ZINC000160670298 571530774 /nfs/dbraw/zinc/53/07/74/571530774.db2.gz ASSMSTBULKHHJI-QNGWXLTQSA-N 0 0 744.966 8.768 50 70 KKIARN COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)C(=O)OC2 ZINC000217632475 571602070 /nfs/dbraw/zinc/60/20/70/571602070.db2.gz FIBHBDPXRFJQIX-OEAKJJBVSA-N 0 0 554.687 5.582 50 70 biogenic KKIARN O=S(=O)(Oc1ccc2ccccc2c1-c1c(OS(=O)(=O)C(F)(F)F)ccc2ccccc21)C(F)(F)F ZINC000073335969 562738232 /nfs/dbraw/zinc/73/82/32/562738232.db2.gz OYJLCOSEYYZULE-UHFFFAOYSA-N 0 0 550.454 6.117 50 70 KKIARN COc1ccc(NC(=O)COC(=O)c2c3ccccc3nc3c2CCC/C3=C/c2ccc(C(C)(C)C)cc2)cc1S(=O)(=O)N1CCCCC1 ZINC000159439310 571530332 /nfs/dbraw/zinc/53/03/32/571530332.db2.gz MMTLDBVOZGJXQM-VYIQYICTSA-N 0 0 681.855 7.388 50 70 KKIARN CCOC(=O)c1c(-c2cccs2)csc1NC(=O)COC(=O)c1c2c(nc3ccccc31)/C(=C\c1cc(OC)c(OC)c(OC)c1)CC2 ZINC000159455772 571530338 /nfs/dbraw/zinc/53/03/38/571530338.db2.gz CZWIBJNKASKPOV-QNGOZBTKSA-N 0 0 684.792 7.510 50 70 KKIARN CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(c1)oc(C(F)(F)F)c(-c1ccc3c(c1)OCCO3)c2=O ZINC000159674448 571530477 /nfs/dbraw/zinc/53/04/77/571530477.db2.gz YESCUDQLOCWIND-NTKDMRAZSA-N 0 0 650.606 6.939 50 70 KKIARN COC(=O)C[C@H](c1ccc(OC)c(OCCc2ccc3c(c2)CCO3)c1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000217956678 571602827 /nfs/dbraw/zinc/60/28/27/571602827.db2.gz YBVWOIBZXWUVKR-MUUNZHRXSA-N 0 0 599.680 5.071 50 70 biogenic KKIARN COc1cc2c(c(OC)c1OC)-c1ccc(NCCCC(=O)Nc3nc(-c4c[nH]c5ccccc54)cs3)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000218126508 571603733 /nfs/dbraw/zinc/60/37/33/571603733.db2.gz QFXJHMWNOQZTND-MHZLTWQESA-N 0 0 667.788 6.299 50 70 biogenic KKIARN CCOC(=O)c1c(NC(=O)COC(=O)c2c3c(nc4ccccc42)/C(=C\c2ccc(C(C)(C)C)cc2)CC3)sc(C)c1-c1ccc(C)cc1 ZINC000159441408 571530319 /nfs/dbraw/zinc/53/03/19/571530319.db2.gz ASNLEILFOJAASJ-SLMZUGIISA-N 0 0 672.847 9.337 50 70 KKIARN COc1ccc(NC(=O)COC(=O)c2c3ccccc3nc3c2CCC/C3=C/c2ccc3c(c2)OCO3)cc1S(=O)(=O)N1CCCCC1 ZINC000159443953 571530343 /nfs/dbraw/zinc/53/03/43/571530343.db2.gz QVFZJYVOANVQHO-MOHJPFBDSA-N 0 0 669.756 5.819 50 70 KKIARN CCOC(=O)c1c(NC(=O)COC(=O)c2c3ccccc3nc3c2CCC/C3=C/c2ccc(C(C)(C)C)cc2)sc(C)c1-c1ccc(C)cc1 ZINC000159439880 571530367 /nfs/dbraw/zinc/53/03/67/571530367.db2.gz OOHSWJZKXNOEGE-FAJYDZGRSA-N 0 0 686.874 9.727 50 70 KKIARN Cc1ccc(C=C(c2nc(-c3ccccc3)c(NC(=O)c3ccc(C)cc3)s2)c2nc(-c3ccccc3)c(NC(=O)c3ccc(C)cc3)s2)cc1 ZINC000159692793 571530575 /nfs/dbraw/zinc/53/05/75/571530575.db2.gz OUDKAMUFNFEVAA-UHFFFAOYSA-N 0 0 702.905 10.952 50 70 KKIARN COc1cc([C@@H](CC(=O)N2CCc3c4ccccc4[nH]c3C2)c2oc(C)cc(=O)c2O)ccc1OCC(C)C ZINC000217592617 571601825 /nfs/dbraw/zinc/60/18/25/571601825.db2.gz ITPNLCQPVCXMQN-HSZRJFAPSA-N 0 0 530.621 5.285 50 70 biogenic KKIARN COc1ccc(NC(=O)COC(=O)c2c3ccccc3nc3c2CCC/C3=C/c2ccc(C)cc2)cc1S(=O)(=O)N1CCOCC1 ZINC000159475224 571530330 /nfs/dbraw/zinc/53/03/30/571530330.db2.gz OGDSCAYDIMLYGJ-QQTULTPQSA-N 0 0 641.746 5.245 50 70 KKIARN COc1ccc(NC(=O)c2ccccc2NC(=O)COC(=O)c2c3ccccc3nc3c2CCC/C3=C/c2ccc(Cl)cc2)cc1 ZINC000159471236 571530342 /nfs/dbraw/zinc/53/03/42/571530342.db2.gz BRPGZJLNHWHQEQ-FLFQWRMESA-N 0 0 632.116 7.822 50 70 KKIARN CCN(CC)S(=O)(=O)c1cc(NC(=O)COC(=O)c2c3ccccc3nc3c2CCC/C3=C/c2ccc(C(C)(C)C)cc2)ccc1C ZINC000159438964 571530388 /nfs/dbraw/zinc/53/03/88/571530388.db2.gz SEXMIGXNOLVWFC-QYQHSDTDSA-N 0 0 653.845 7.544 50 70 KKIARN COP(=O)(OC)[C@H](c1ccc(F)cc1)N(C(=O)Nc1ccc(C)c(NC(=O)N(c2nc[nH]n2)[C@@H](c2ccc(F)cc2)P(=O)(OC)OC)c1)c1nc[nH]n1 ZINC000160462382 571530758 /nfs/dbraw/zinc/53/07/58/571530758.db2.gz VQIQGYGDIIXRQL-KAYWLYCHSA-N 0 0 774.619 6.956 50 70 KKIARN COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCCc3nc4ccccc4n3C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000217636889 571601996 /nfs/dbraw/zinc/60/19/96/571601996.db2.gz ZXHYDNUQPTXWEU-LJAQVGFWSA-N 0 0 683.850 6.125 50 70 biogenic KKIARN Fc1ccc([C@H]2Oc3c(Br)cc(Br)cc3[C@H]3CC(c4ccc(Cl)cc4)=NN32)cc1 ZINC000217625116 571602021 /nfs/dbraw/zinc/60/20/21/571602021.db2.gz ZWLVVLZPUSAXCA-IFMALSPDSA-N 0 0 536.626 7.246 50 70 KKIARN COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CC(C)C)C(=O)Nc3ccc4c(c3)OCO4)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000217659950 571602290 /nfs/dbraw/zinc/60/22/90/571602290.db2.gz GSNPJRNQOYKMBG-AHWVRZQESA-N 0 0 617.699 5.057 50 70 biogenic KKIARN S=C1N=C(c2ccc(Cl)cc2Cl)n2c3ccccc3nc2C1=P(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000104753082 571385768 /nfs/dbraw/zinc/38/57/68/571385768.db2.gz REBBFJCMXPOUBG-UHFFFAOYSA-N 0 0 606.518 7.494 50 70 KKIARN CC(C)(C)c1ccc(/C=C2/SC(=O)N(CCNC(=O)COC(=O)c3c4c(nc5ccccc53)/C(=C/c3c(F)cccc3Cl)CC4)C2=O)cc1 ZINC000159425417 571530198 /nfs/dbraw/zinc/53/01/98/571530198.db2.gz LYBCVFCJPAVNDT-WQTHZQSUSA-N 0 0 698.216 7.821 50 70 KKIARN Cc1ccc(-n2c(=O)c3c4c(sc3nc2SCC(=O)NCCN2C(=O)S/C(=C/c3ccc(C(C)(C)C)cc3)C2=O)CCCC4)c(C)c1 ZINC000159449784 571530347 /nfs/dbraw/zinc/53/03/47/571530347.db2.gz UUSONCWHWMDBKD-TURZUDJPSA-N 0 0 686.925 7.185 50 70 KKIARN COc1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc(Cl)cc1 ZINC000159471510 571530354 /nfs/dbraw/zinc/53/03/54/571530354.db2.gz IYAKLGWJLTZYAQ-GFMRDNFCSA-N 0 0 660.192 6.744 50 70 KKIARN C[C@@H]1CC[C@]2(COC(=O)c3ccccc3)CC[C@]3(C)C(=CC[C@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1C ZINC000161208857 571530968 /nfs/dbraw/zinc/53/09/68/571530968.db2.gz RRXJKSJXHMFJEA-QVGBXJKDSA-N 0 0 650.944 10.727 50 70 KKIARN Clc1ccc(C2=NN3[C@H](C2)c2cc(Br)cc(Br)c2O[C@@H]3c2ccc(OCc3ccccc3)cc2)cc1 ZINC000217625194 571601969 /nfs/dbraw/zinc/60/19/69/571601969.db2.gz CUKAWPFPHKOMJF-XRKRLSELSA-N 0 0 624.760 8.686 50 70 KKIARN CC(C)(C[C@@]1(C)OC(=O)N(CCN2C(=O)O[C@@](C)(CC(C)(C)c3ccccc3)[C@]2(C)O)[C@]1(C)O)c1ccccc1 ZINC000217666442 571602394 /nfs/dbraw/zinc/60/23/94/571602394.db2.gz SCXBANDCPLZECS-HRDPQUPSSA-N 0 0 552.712 5.561 50 70 KKIARN COc1cc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)cc(OC)c1OC ZINC000159444457 571530364 /nfs/dbraw/zinc/53/03/64/571530364.db2.gz NSVQYXNECIUPCW-OOAXWGSJSA-N 0 0 699.826 5.444 50 70 KKIARN CCC(C)(C)c1ccc(OCCCC(=O)Nc2ccc(-n3[nH]c(Nc4ccccc4)c(Sc4nnnn4-c4ccccc4)c3=O)cc2)c(C(C)(C)CC)c1 ZINC000160670159 571530744 /nfs/dbraw/zinc/53/07/44/571530744.db2.gz ASSMSTBULKHHJI-DIPNUNPCSA-N 0 0 744.966 8.768 50 70 KKIARN C[C@@H]1CC[C@]2(COC(=O)c3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@H]1C ZINC000161208983 571530891 /nfs/dbraw/zinc/53/08/91/571530891.db2.gz RRXJKSJXHMFJEA-OOZOFQMBSA-N 0 0 650.944 10.727 50 70 KKIARN COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)NCc3nc4ccccc4n3C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000217636565 571602023 /nfs/dbraw/zinc/60/20/23/571602023.db2.gz PXGNCGJRGRSQHH-NDEPHWFRSA-N 0 0 669.823 6.082 50 70 biogenic KKIARN COC(=O)C[C@H](c1ccccc1OCCc1ccc(OC)cc1)c1c(O)cc(C)n(CCc2ccc(O)cc2)c1=O ZINC000217966293 571602744 /nfs/dbraw/zinc/60/27/44/571602744.db2.gz GFMJONNNWBTWFR-MUUNZHRXSA-N 0 0 557.643 5.136 50 70 biogenic KKIARN COc1ccc(CCNC(=O)c2ccccc2NC(=O)COC(=O)c2c3ccccc3nc3c2CCC/C3=C/c2ccc(C(C)(C)C)cc2)cc1 ZINC000159439134 571530384 /nfs/dbraw/zinc/53/03/84/571530384.db2.gz JHRVEPCSPKAIGQ-BXVZCJGGSA-N 0 0 681.833 8.186 50 70 KKIARN COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc(C(C)(C)C)cc1 ZINC000159439549 571530401 /nfs/dbraw/zinc/53/04/01/571530401.db2.gz QMUSXPKLUUGREG-ROMGYVFFSA-N 0 0 683.827 6.234 50 70 KKIARN Cc1ccc(C(=O)Nc2sc(Cc3nc(-c4ccc(Cl)cc4)c(NC(=O)c4ccc(C)cc4)s3)nc2-c2ccc(Cl)cc2)cc1 ZINC000159692311 571530484 /nfs/dbraw/zinc/53/04/84/571530484.db2.gz CIDOCIYTDIEZID-UHFFFAOYSA-N 0 0 669.659 9.953 50 70 KKIARN COP(=O)(OC)[C@@H](c1ccc(F)cc1)N(C(=O)Nc1ccc(C)c(NC(=O)N(c2nc[nH]n2)[C@H](c2ccc(F)cc2)P(=O)(OC)OC)c1)c1nc[nH]n1 ZINC000160462767 571530759 /nfs/dbraw/zinc/53/07/59/571530759.db2.gz VQIQGYGDIIXRQL-SVBPBHIXSA-N 0 0 774.619 6.956 50 70 KKIARN Cc1c(-c2csc(NC(=O)c3c(N)c(C(=O)c4ccc(Cl)cc4)sc3Nc3ccccc3)n2)c(=O)n(-c2ccccc2)n1C ZINC000160764304 571530764 /nfs/dbraw/zinc/53/07/64/571530764.db2.gz PXLPXJIOMAQKBS-UHFFFAOYSA-N 0 0 641.178 7.132 50 70 KKIARN COc1ccc(CCNC(=O)c2ccccc2NC(=O)COC(=O)c2c3c(nc4ccccc42)/C(=C\c2ccc4c(c2)OCO4)CC3)cc1 ZINC000159456842 571530351 /nfs/dbraw/zinc/53/03/51/571530351.db2.gz NILRGTQVRKYOST-QOMWVZHYSA-N 0 0 655.707 6.227 50 70 KKIARN O=C(CSc1nnc(-c2ccc(Cl)cc2Cl)n1-c1ccc(F)c(Cl)c1)NCCN1C(=O)S/C(=C/c2ccccc2)C1=O ZINC000159473042 571530376 /nfs/dbraw/zinc/53/03/76/571530376.db2.gz VMOYVELNQSWSRY-FSJBWODESA-N 0 0 662.983 6.978 50 70 KKIARN COc1ccc(/C=C2/CCCc3c2nc2ccccc2c3C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2OC)cc1 ZINC000159471747 571530398 /nfs/dbraw/zinc/53/03/98/571530398.db2.gz YWVXFUQNFFIICE-DAFNUICNSA-N 0 0 655.773 6.099 50 70 KKIARN CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(c1)oc(C(F)(F)F)c(-c1ccc3c(c1)OCCO3)c2=O ZINC000159674677 571530517 /nfs/dbraw/zinc/53/05/17/571530517.db2.gz YESCUDQLOCWIND-YADARESESA-N 0 0 650.606 6.939 50 70 KKIARN Cc1ccc(C(=O)Nc2sc(C(=Cc3ccco3)c3nc(-c4ccc(Cl)cc4)c(NC(=O)c4ccc(C)cc4)s3)nc2-c2ccc(Cl)cc2)cc1 ZINC000159692495 571530593 /nfs/dbraw/zinc/53/05/93/571530593.db2.gz SHAOSRMFRWXRHG-UHFFFAOYSA-N 0 0 747.729 11.544 50 70 KKIARN COc1c2c(c(C)c(OC)c1C/C=C(\C)CCC(=O)N1CCN(C(c3ccccc3)c3ccccc3)CC1)COC2=O ZINC000217600836 571601803 /nfs/dbraw/zinc/60/18/03/571601803.db2.gz TZOYUHPYUSFEEU-BUVRLJJBSA-N 0 0 568.714 5.885 50 70 biogenic KKIARN O=C(COC(=O)c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)N1N=C2/C(=C\c3ccccc3)CCC[C@@H]2[C@H]1c1ccccc1 ZINC000159421108 571530216 /nfs/dbraw/zinc/53/02/16/571530216.db2.gz BHDORHCXWLVRKE-FGCKSGTJSA-N 0 0 680.226 7.067 50 70 KKIARN CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)Oc1ccc2c(c1)oc(C(F)(F)F)c(-c1ccc3c(c1)OCCO3)c2=O ZINC000159674350 571530478 /nfs/dbraw/zinc/53/04/78/571530478.db2.gz YESCUDQLOCWIND-DVECYGJZSA-N 0 0 650.606 6.939 50 70 KKIARN COc1ccc2c(ccn2CCNC(=O)CCCCCNc2ccc3c(cc2=O)[C@@H](NC(C)=O)CCc2cc(OC)c(OC)c(OC)c2-3)c1 ZINC000217975741 571603067 /nfs/dbraw/zinc/60/30/67/571603067.db2.gz XKLCZOLOTKTDMA-PMERELPUSA-N 0 0 670.807 5.615 50 70 biogenic KKIARN CCOC(=O)c1c(NC(=O)COC(=O)c2c3ccccc3nc3c2CCC/C3=C/c2ccc(OC)c(OC)c2)sc(C)c1-c1ccc(C)cc1 ZINC000159466538 571530306 /nfs/dbraw/zinc/53/03/06/571530306.db2.gz JTFJZSQIDYDNCM-OOAXWGSJSA-N 0 0 690.818 8.446 50 70 KKIARN O=C(COC(=O)c1c2ccccc2nc2c1CCC/C2=C/c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1 ZINC000159471065 571530360 /nfs/dbraw/zinc/53/03/60/571530360.db2.gz JTICQHFWEFKGMF-PYCFMQQDSA-N 0 0 636.070 7.416 50 70 KKIARN