smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(OC)c(OC)c3)C2=O)cc1 ZINC000001202298 551623865 /nfs/dbraw/zinc/62/38/65/551623865.db2.gz SLBXBRTVDVQPQF-RIYZIHGNSA-N 0 2 508.268 2.983 50 10 KFCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3c(CCN(C)C(C)=O)cc4c(c3OC)OCO4)C2=O)c1 ZINC000002129485 551772426 /nfs/dbraw/zinc/77/24/26/551772426.db2.gz RWCBQEOMUUAHTJ-LDADJPATSA-N 0 2 525.514 2.969 50 10 biogenic KFCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3c(CCN(C)C(C)=O)cc4c(c3OC)OCO4)C2=O)c1 ZINC000002129487 551772399 /nfs/dbraw/zinc/77/23/99/551772399.db2.gz RWCBQEOMUUAHTJ-PDGQHHTCSA-N 0 2 525.514 2.969 50 10 biogenic KFCALN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000002375760 552106459 /nfs/dbraw/zinc/10/64/59/552106459.db2.gz RFNFKFPCOYYTFA-XYSGSMRZSA-N 0 2 511.332 2.771 50 10 KFCALN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000002375764 552106431 /nfs/dbraw/zinc/10/64/31/552106431.db2.gz RFNFKFPCOYYTFA-WPNIOXTASA-N 0 2 511.332 2.771 50 10 KFCALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)ccc1O ZINC000006023940 552520542 /nfs/dbraw/zinc/52/05/42/552520542.db2.gz GCPJAOGXQAWWAA-SFHVURJKSA-N 0 2 529.493 2.550 50 10 KFCALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)ccc1O ZINC000006023940 552520540 /nfs/dbraw/zinc/52/05/40/552520540.db2.gz GCPJAOGXQAWWAA-SFHVURJKSA-N 0 2 529.493 2.550 50 10 KFCALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)ccc1O ZINC000006023941 552520688 /nfs/dbraw/zinc/52/06/88/552520688.db2.gz GCPJAOGXQAWWAA-GOSISDBHSA-N 0 2 529.493 2.550 50 10 KFCALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c(c2)n(C)c(=O)n3C)ccc1O ZINC000006023941 552520686 /nfs/dbraw/zinc/52/06/86/552520686.db2.gz GCPJAOGXQAWWAA-GOSISDBHSA-N 0 2 529.493 2.550 50 10 KFCALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2)nc(OC)n1 ZINC000006088729 552530404 /nfs/dbraw/zinc/53/04/04/552530404.db2.gz BCMAQMOGOIOIEE-ATVHPVEESA-N 0 2 558.960 2.527 50 10 KFCALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)ccc1O ZINC000006142831 552544128 /nfs/dbraw/zinc/54/41/28/552544128.db2.gz QGXLOGAUGAFKPL-KRWDZBQOSA-N 0 2 516.450 2.805 50 10 KFCALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)ccc1O ZINC000006142831 552544126 /nfs/dbraw/zinc/54/41/26/552544126.db2.gz QGXLOGAUGAFKPL-KRWDZBQOSA-N 0 2 516.450 2.805 50 10 KFCALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)ccc1O ZINC000006142832 552544289 /nfs/dbraw/zinc/54/42/89/552544289.db2.gz QGXLOGAUGAFKPL-QGZVFWFLSA-N 0 2 516.450 2.805 50 10 KFCALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc3c(c2)oc(=O)n3C)ccc1O ZINC000006142832 552544288 /nfs/dbraw/zinc/54/42/88/552544288.db2.gz QGXLOGAUGAFKPL-QGZVFWFLSA-N 0 2 516.450 2.805 50 10 KFCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\NN1C(=O)c2cccc3c(Br)ccc(c32)C1=O ZINC000008424754 553014149 /nfs/dbraw/zinc/01/41/49/553014149.db2.gz UQEXLKFTQQPHJS-WJDWOHSUSA-N 0 2 505.284 2.870 50 10 KFCALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)cc2)nc(OC)n1 ZINC000008429925 553020612 /nfs/dbraw/zinc/02/06/12/553020612.db2.gz PKCAGNUUKGQAGF-ATVHPVEESA-N 0 2 558.960 2.527 50 10 KFCALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)/C1=C\NN1CCCC[C@H]1c1cccnc1 ZINC000008740431 553132169 /nfs/dbraw/zinc/13/21/69/553132169.db2.gz NTIIWAQYKGZSTR-FDWYHIAWSA-N 0 2 517.327 2.885 50 10 biogenic KFCALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)/C1=C\NN1CCCC[C@@H]1c1cccnc1 ZINC000008740432 553132125 /nfs/dbraw/zinc/13/21/25/553132125.db2.gz NTIIWAQYKGZSTR-MTMYEVCSSA-N 0 2 517.327 2.885 50 10 biogenic KFCALN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCC(=O)[O-])C3=O)c(NCC[NH+]3CCOCC3)nc12 ZINC000008872540 553173495 /nfs/dbraw/zinc/17/34/95/553173495.db2.gz FEHLZQHKFSOPMN-MNDPQUGUSA-N 0 2 545.687 2.593 50 10 KFCALN O=C1NC(=O)N(c2ccc(I)cc2)C(=O)/C1=C/NN1CCCC[C@@H]1c1cccnc1 ZINC000009108905 553209643 /nfs/dbraw/zinc/20/96/43/553209643.db2.gz NTIIWAQYKGZSTR-VJSYINPZSA-N 0 2 517.327 2.885 50 10 KFCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1 ZINC000009259926 553227984 /nfs/dbraw/zinc/22/79/84/553227984.db2.gz VGKPOZYHSLLKAS-PXLXIMEGSA-N 0 2 502.527 2.565 50 10 KFCALN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2c(CCN(C)C(C)=O)cc3c(c2OC)OCO3)C1=O ZINC000009353833 553245642 /nfs/dbraw/zinc/24/56/42/553245642.db2.gz XHTUELHEYDUVKU-AQTBWJFISA-N 0 2 509.515 2.714 50 10 biogenic KFCALN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)c1 ZINC000009892471 553314901 /nfs/dbraw/zinc/31/49/01/553314901.db2.gz FPGBOAFEBLHQHK-HYARGMPZSA-N 0 2 502.527 2.565 50 10 KFCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCC(N)=O ZINC000013915021 553495607 /nfs/dbraw/zinc/49/56/07/553495607.db2.gz GNMDSCYDLWWXRM-NVNXTCNLSA-N 0 2 502.321 2.687 50 10 KFCALN CCOC(=O)c1oc2c(cc(CC)c([O-])c2C[NH+]2CCN(CCO)CC2)c(=O)c1-c1ccc2c(c1)OCCO2 ZINC000022790466 553750739 /nfs/dbraw/zinc/75/07/39/553750739.db2.gz HCMJPXKEGOMXFH-UHFFFAOYSA-N 0 2 538.597 2.786 50 10 KFCALN Cc1ccc2nc(NCCCn3cc[nH+]c3)c(/C=C3\SC(=S)N(CCCC(=O)[O-])C3=O)c(=O)n2c1 ZINC000036006912 554131879 /nfs/dbraw/zinc/13/18/79/554131879.db2.gz INYLMKWNJQUDTM-ATVHPVEESA-N 0 2 512.617 2.768 50 10 KFCALN Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCC(=O)[O-])C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000036006958 554131908 /nfs/dbraw/zinc/13/19/08/554131908.db2.gz IJYHPQJRUDANQY-LGMDPLHJSA-N 0 2 512.617 2.768 50 10 KFCALN Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCCC(=O)[O-])C3=O)c(NCCCn3cc[nH+]c3)nc12 ZINC000036684811 554230457 /nfs/dbraw/zinc/23/04/57/554230457.db2.gz IJYHPQJRUDANQY-GHRIWEEISA-N 0 2 512.617 2.768 50 10 KFCALN COc1c2c(cc(CCN(C)C(C)=O)c1/C=C1/C(=O)NC(=O)N(c3ccc(Br)cc3)C1=O)OCO2 ZINC000070686841 553605841 /nfs/dbraw/zinc/60/58/41/553605841.db2.gz CHEQEKDFHVIFOO-WQRHYEAKSA-N 0 2 544.358 2.874 50 10 biogenic KFCALN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2c(CCN(C)C(C)=O)cc3c(c2OC)OCO3)C1=O ZINC000085896107 553690903 /nfs/dbraw/zinc/69/09/03/553690903.db2.gz XHTUELHEYDUVKU-QGOAFFKASA-N 0 2 509.515 2.510 50 10 biogenic KFCALN COc1c2c(cc(CCN(C)C(C)=O)c1/C=C1\C(=O)NC(=O)N(c3ccc(Br)cc3)C1=O)OCO2 ZINC000085898450 553690947 /nfs/dbraw/zinc/69/09/47/553690947.db2.gz CHEQEKDFHVIFOO-WOJGMQOQSA-N 0 2 544.358 2.874 50 10 biogenic KFCALN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4cccc(C)c4)C3=O)cc2)s1 ZINC000095471568 553701466 /nfs/dbraw/zinc/70/14/66/553701466.db2.gz XMFIWLDRHUPPHN-ATVHPVEESA-N 0 2 512.573 2.789 50 10 KFCALN CCc1nnc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccc(C)cc4)C3=O)cc2)s1 ZINC000095471600 553701454 /nfs/dbraw/zinc/70/14/54/553701454.db2.gz UBXSFWIWGLACSK-ATVHPVEESA-N 0 2 512.573 2.789 50 10 KFCALN NC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096221137 553730270 /nfs/dbraw/zinc/73/02/70/553730270.db2.gz IXMRVIBHYUCERV-AWEZNQCLSA-N 0 2 505.435 2.588 50 10 biogenic KFCALN NC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096221137 553730266 /nfs/dbraw/zinc/73/02/66/553730266.db2.gz IXMRVIBHYUCERV-AWEZNQCLSA-N 0 2 505.435 2.588 50 10 biogenic KFCALN NC(=O)COc1cccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096221138 553730173 /nfs/dbraw/zinc/73/01/73/553730173.db2.gz IXMRVIBHYUCERV-CQSZACIVSA-N 0 2 505.435 2.588 50 10 biogenic KFCALN NC(=O)COc1cccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096221138 553730171 /nfs/dbraw/zinc/73/01/71/553730171.db2.gz IXMRVIBHYUCERV-CQSZACIVSA-N 0 2 505.435 2.588 50 10 biogenic KFCALN COC(=O)C[C@@H](c1cnn2cccnc12)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096221638 553730733 /nfs/dbraw/zinc/73/07/33/553730733.db2.gz JEUCHJCHFIJADB-LBPRGKRZSA-N 0 2 505.439 2.726 50 10 biogenic KFCALN COC(=O)C[C@H](c1cnn2cccnc12)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096221639 553730583 /nfs/dbraw/zinc/73/05/83/553730583.db2.gz JEUCHJCHFIJADB-GFCCVEGCSA-N 0 2 505.439 2.726 50 10 biogenic KFCALN Cn1c2ccc([C@@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)cc2n(C)c1=O ZINC000096221847 553730964 /nfs/dbraw/zinc/73/09/64/553730964.db2.gz WSYVLGSHJXBAMJ-ZDUSSCGKSA-N 0 2 516.462 2.914 50 10 biogenic KFCALN Cn1c2ccc([C@@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)cc2n(C)c1=O ZINC000096221847 553730961 /nfs/dbraw/zinc/73/09/61/553730961.db2.gz WSYVLGSHJXBAMJ-ZDUSSCGKSA-N 0 2 516.462 2.914 50 10 biogenic KFCALN Cn1c2ccc([C@H]3CC(=O)Oc4cc(O)c5c(=O)c(O)c(-c6ccc(O)c(O)c6)oc5c43)cc2n(C)c1=O ZINC000096221848 553730827 /nfs/dbraw/zinc/73/08/27/553730827.db2.gz WSYVLGSHJXBAMJ-CYBMUJFWSA-N 0 2 516.462 2.914 50 10 biogenic KFCALN Cn1c2ccc([C@H]3CC(=O)Oc4cc(=O)c5c(O)c(O)c(-c6ccc(O)c(O)c6)oc-5c43)cc2n(C)c1=O ZINC000096221848 553730824 /nfs/dbraw/zinc/73/08/24/553730824.db2.gz WSYVLGSHJXBAMJ-CYBMUJFWSA-N 0 2 516.462 2.914 50 10 biogenic KFCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Oc4nc(N5CCOCC5)nc(N5CCOCC5)n4)c(OC)c3)C2=O)cc1 ZINC000097962175 553883586 /nfs/dbraw/zinc/88/35/86/553883586.db2.gz UDHXIJVBCWUDRE-XLNRJJMWSA-N 0 2 617.619 2.861 50 10 KFCALN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@H]2CCCN32)C1=O ZINC000097967839 553924089 /nfs/dbraw/zinc/92/40/89/553924089.db2.gz IDSLIDSIAHXGRD-QYAIIROKSA-N 0 2 571.590 2.518 50 10 KFCALN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc3c(c2)CC2(C(=O)N(C)C(=O)N(C)C2=O)[C@@H]2CCCN32)C1=O ZINC000097967840 553924169 /nfs/dbraw/zinc/92/41/69/553924169.db2.gz IDSLIDSIAHXGRD-UWUFYVNFSA-N 0 2 571.590 2.518 50 10 KFCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]3CCCN43)C2=O)c1 ZINC000097967882 553924505 /nfs/dbraw/zinc/92/45/05/553924505.db2.gz NTNMIPQDOQQOQK-WVWKGNOCSA-N 0 2 557.563 2.764 50 10 KFCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]3CCCN43)C2=O)c1 ZINC000097967883 553924459 /nfs/dbraw/zinc/92/44/59/553924459.db2.gz NTNMIPQDOQQOQK-IMEWXKHHSA-N 0 2 557.563 2.764 50 10 KFCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]3CCCN43)C2=O)c1C ZINC000097967963 553925709 /nfs/dbraw/zinc/92/57/09/553925709.db2.gz CUANXTZTXASFEI-POEBIKTISA-N 0 2 555.591 2.736 50 10 KFCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]3CCCN43)C2=O)c1C ZINC000097967964 553925852 /nfs/dbraw/zinc/92/58/52/553925852.db2.gz CUANXTZTXASFEI-YSSBIZNGSA-N 0 2 555.591 2.736 50 10 KFCALN COC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O ZINC000097967998 553926222 /nfs/dbraw/zinc/92/62/22/553926222.db2.gz QOFYDJSPNGPBTG-XYSGSMRZSA-N 0 2 558.332 2.613 50 10 KFCALN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(c2ccc(I)cc2)C1=O ZINC000097967999 553926114 /nfs/dbraw/zinc/92/61/14/553926114.db2.gz QOFYDJSPNGPBTG-WPNIOXTASA-N 0 2 558.332 2.613 50 10 KFCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]3CCCN43)C2=O)cc1 ZINC000097968054 553927190 /nfs/dbraw/zinc/92/71/90/553927190.db2.gz HVEYVVJMWORFFO-JDCXBEBJSA-N 0 2 571.590 2.518 50 10 KFCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]3CCCN43)C2=O)cc1 ZINC000097968055 553927024 /nfs/dbraw/zinc/92/70/24/553927024.db2.gz HVEYVVJMWORFFO-QFVBLGFASA-N 0 2 571.590 2.518 50 10 KFCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]3CCCN43)C2=O)c(C)c1 ZINC000097968150 553928261 /nfs/dbraw/zinc/92/82/61/553928261.db2.gz HISIBDXFXOVFTN-POEBIKTISA-N 0 2 555.591 2.736 50 10 KFCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]3CCCN43)C2=O)c(C)c1 ZINC000097968151 553928303 /nfs/dbraw/zinc/92/83/03/553928303.db2.gz HISIBDXFXOVFTN-YSSBIZNGSA-N 0 2 555.591 2.736 50 10 KFCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]3CCCN43)C2=O)c1 ZINC000097968166 553928647 /nfs/dbraw/zinc/92/86/47/553928647.db2.gz OTFZEVXYQQWDNP-XOYGFPHKSA-N 0 2 555.591 2.736 50 10 KFCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]3CCCN43)C2=O)c1 ZINC000097968167 553928787 /nfs/dbraw/zinc/92/87/87/553928787.db2.gz OTFZEVXYQQWDNP-YJADQXIJSA-N 0 2 555.591 2.736 50 10 KFCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]3CCCN43)C2=O)cc1C ZINC000097968170 553928802 /nfs/dbraw/zinc/92/88/02/553928802.db2.gz XJXGPFZIQNKOSD-XOYGFPHKSA-N 0 2 555.591 2.736 50 10 KFCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]3CCCN43)C2=O)cc1C ZINC000097968171 553928851 /nfs/dbraw/zinc/92/88/51/553928851.db2.gz XJXGPFZIQNKOSD-YJADQXIJSA-N 0 2 555.591 2.736 50 10 KFCALN CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)NC(=O)N(c5ccc(Cl)cc5)C4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000097968174 553928725 /nfs/dbraw/zinc/92/87/25/553928725.db2.gz DRKBQPRJNFZVJT-UBXANZILSA-N 0 2 561.982 2.773 50 10 KFCALN CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)NC(=O)N(c5ccc(Cl)cc5)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000097968175 553928607 /nfs/dbraw/zinc/92/86/07/553928607.db2.gz DRKBQPRJNFZVJT-YMFQVDJJSA-N 0 2 561.982 2.773 50 10 KFCALN Cc1ccc(C)c(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@H]3CCCN43)C2=O)c1 ZINC000097968312 553930333 /nfs/dbraw/zinc/93/03/33/553930333.db2.gz QDAOMBVLIZUCNM-POEBIKTISA-N 0 2 555.591 2.736 50 10 KFCALN Cc1ccc(C)c(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)CC3(C(=O)N(C)C(=O)N(C)C3=O)[C@@H]3CCCN43)C2=O)c1 ZINC000097968313 553930336 /nfs/dbraw/zinc/93/03/36/553930336.db2.gz QDAOMBVLIZUCNM-YSSBIZNGSA-N 0 2 555.591 2.736 50 10 KFCALN CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)NC(=O)N(c5ccccc5Cl)C4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000097968402 553931945 /nfs/dbraw/zinc/93/19/45/553931945.db2.gz LTERSYGJDRXPRF-RYEVTAHJSA-N 0 2 561.982 2.773 50 10 KFCALN CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)NC(=O)N(c5ccccc5Cl)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000097968403 553932000 /nfs/dbraw/zinc/93/20/00/553932000.db2.gz LTERSYGJDRXPRF-ZDJZVTAXSA-N 0 2 561.982 2.773 50 10 KFCALN CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)NC(=O)N(c5cccc(Cl)c5)C4=O)ccc3N3CCC[C@@H]32)C1=O ZINC000097968434 553932526 /nfs/dbraw/zinc/93/25/26/553932526.db2.gz FFSNXTILDSMVOT-PRWBYUBPSA-N 0 2 561.982 2.773 50 10 KFCALN CN1C(=O)N(C)C(=O)C2(Cc3cc(C=C4C(=O)NC(=O)N(c5cccc(Cl)c5)C4=O)ccc3N3CCC[C@H]32)C1=O ZINC000097968435 553932559 /nfs/dbraw/zinc/93/25/59/553932559.db2.gz FFSNXTILDSMVOT-SRKIZSPNSA-N 0 2 561.982 2.773 50 10 KFCALN COC(=O)C[C@@H](c1ccc(OCC(N)=O)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971969 553964681 /nfs/dbraw/zinc/96/46/81/553964681.db2.gz OVIYREYKTPRMLS-HNNXBMFYSA-N 0 2 537.477 2.547 50 10 biogenic KFCALN COC(=O)C[C@H](c1ccc(OCC(N)=O)cc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971970 553964639 /nfs/dbraw/zinc/96/46/39/553964639.db2.gz OVIYREYKTPRMLS-OAHLLOKOSA-N 0 2 537.477 2.547 50 10 biogenic KFCALN COC(=O)C[C@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972041 553965314 /nfs/dbraw/zinc/96/53/14/553965314.db2.gz RSNQAKWUNCACST-CQSZACIVSA-N 0 2 548.504 2.873 50 10 biogenic KFCALN COC(=O)C[C@@H](c1ccc2c(c1)n(C)c(=O)n2C)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097972042 553965343 /nfs/dbraw/zinc/96/53/43/553965343.db2.gz RSNQAKWUNCACST-AWEZNQCLSA-N 0 2 548.504 2.873 50 10 biogenic KFCALN COc1c2c(cc(CCN(C)C(C)=O)c1/C=C1\C(=O)NC(=O)N(c3ccc(I)cc3)C1=O)OCO2 ZINC000100288099 554281186 /nfs/dbraw/zinc/28/11/86/554281186.db2.gz YGNCKOYHGZARPN-WOJGMQOQSA-N 0 2 591.358 2.716 50 10 KFCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=Cc3cc(I)c(O)c(OC)c3)C2=O)c1 ZINC000100330586 554313017 /nfs/dbraw/zinc/31/30/17/554313017.db2.gz BCSULTZHAMMARE-SDQBBNPISA-N 0 2 524.267 2.689 50 10 KFCALN O=C1NC(=O)c2cc(-c3ccc(/C=C4/C(=O)NN(c5ccc(I)cc5)C4=O)o3)ccc21 ZINC000100419008 554385463 /nfs/dbraw/zinc/38/54/63/554385463.db2.gz LUIJGAPXUIIHSC-YVLHZVERSA-N 0 2 525.258 2.896 50 10 KFCALN CCOC(=O)[C@H](C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O ZINC000100721440 554455387 /nfs/dbraw/zinc/45/53/87/554455387.db2.gz RZMXBGUZTPXXPZ-NRFANRHFSA-N 0 2 584.497 2.882 50 10 KFCALN CCOC(=O)[C@@H](C(=O)C(=O)Nc1ccc(OC)cc1[N+](=O)[O-])c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O ZINC000100721444 554455423 /nfs/dbraw/zinc/45/54/23/554455423.db2.gz RZMXBGUZTPXXPZ-OAQYLSRUSA-N 0 2 584.497 2.882 50 10 KFCALN Cc1c(NC=C2C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100794557 554473611 /nfs/dbraw/zinc/47/36/11/554473611.db2.gz RBJPNQVFSZBIQN-SFQUDFHCSA-N 0 2 543.321 2.668 50 10 KFCALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)cc2)nc(OC)n1 ZINC000102780000 555065419 /nfs/dbraw/zinc/06/54/19/555065419.db2.gz PKCAGNUUKGQAGF-SFQUDFHCSA-N 0 2 558.960 2.527 50 10 KFCALN O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl ZINC000102937166 555165204 /nfs/dbraw/zinc/16/52/04/555165204.db2.gz GIQCHVXSLKUUFA-UHFFFAOYSA-N 0 2 616.095 2.724 50 10 KFCALN CCOC(=O)[C@H](C(=O)C(=O)Nc1cccc(C(C)=O)c1)c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O ZINC000198714918 571568701 /nfs/dbraw/zinc/56/87/01/571568701.db2.gz VISBJKXBWWNBAS-QFIPXVFZSA-N 0 2 551.511 2.756 50 10 KFCALN CCOC(=O)[C@@H](C(=O)C(=O)Nc1cccc(C(C)=O)c1)c1nc2ccc3c(c2[nH]c1=O)C(=O)c1ccccc1C3=O ZINC000198714937 571568695 /nfs/dbraw/zinc/56/86/95/571568695.db2.gz VISBJKXBWWNBAS-JOCHJYFZSA-N 0 2 551.511 2.756 50 10 KFCALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(oc(-c5ccc(O)c(O)c5)c(O)c4=O)c32)cc1OCC(N)=O ZINC000217904163 1059484650 /nfs/dbraw/zinc/48/46/50/1059484650.db2.gz MMDTXFBAVDXDRQ-ZDUSSCGKSA-N 0 2 535.461 2.596 50 10 KFCALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(oc(-c5ccc(O)c(O)c5)c(O)c4=O)c32)cc1OCC(N)=O ZINC000217904247 1059484696 /nfs/dbraw/zinc/48/46/96/1059484696.db2.gz MMDTXFBAVDXDRQ-CYBMUJFWSA-N 0 2 535.461 2.596 50 10 KFCALN COc1cc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000334163372 572154938 /nfs/dbraw/zinc/15/49/38/572154938.db2.gz QKUTUYXEGNPEQY-ODLFYWEKSA-N 0 2 513.459 2.972 50 10 KFCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1O ZINC000575443458 1059435279 /nfs/dbraw/zinc/43/52/79/1059435279.db2.gz FOTRRONFKBICTR-XGICHPGQSA-N 0 2 509.212 2.580 50 10 KFCALN