smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(OC)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1 ZINC000001802386 551703778 /nfs/dbraw/zinc/70/37/78/551703778.db2.gz KIDRGWXHRHDOOW-UHFFFAOYSA-N 0 1 563.614 1.568 50 0 KDAAMN CC1(C)O[C@H]2O[C@H](C(=O)NCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000001839491 551713516 /nfs/dbraw/zinc/71/35/16/551713516.db2.gz NEZKPXFSPBYPFW-DLBZZEGUSA-N 0 1 562.601 1.334 50 0 biogenic KDAAMN CC1(C)O[C@H]2O[C@@H](C(=O)NCC(=O)Nc3ccc(S(=O)(=O)Nc4ccccn4)cc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000001839492 551713538 /nfs/dbraw/zinc/71/35/38/551713538.db2.gz NEZKPXFSPBYPFW-AIDNLNPPSA-N 0 1 562.601 1.334 50 0 biogenic KDAAMN NC(=[NH2+])NCCC[C@H](NC(=O)COc1cc(O)c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)[O-] ZINC000002090387 1066203709 /nfs/dbraw/zinc/20/37/09/1066203709.db2.gz MVNQWNFQRWBWGT-INIZCTEOSA-N 0 1 526.502 1.148 50 0 KDAAMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000002654885 552148417 /nfs/dbraw/zinc/14/84/17/552148417.db2.gz KLCWTYHUSVJNFZ-UHFFFAOYSA-N 0 1 521.552 1.690 50 0 KDAAMN Nc1cc(N)nc(SCc2nnc(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)n2-c2ccccc2)n1 ZINC000002705131 552159985 /nfs/dbraw/zinc/15/99/85/552159985.db2.gz GZCGIHDWQZJCJH-UHFFFAOYSA-N 0 1 543.660 1.892 50 0 KDAAMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)n1 ZINC000002709314 552160731 /nfs/dbraw/zinc/16/07/31/552160731.db2.gz YRTFWNHPCYLUTP-UHFFFAOYSA-N 0 1 517.589 1.859 50 0 KDAAMN Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1OCC(N)=O ZINC000002845911 552200404 /nfs/dbraw/zinc/20/04/04/552200404.db2.gz XQWOIMAAWIYVMW-UHFFFAOYSA-N 0 1 503.986 1.334 50 0 KDAAMN Cc1cc(C)c(S(=O)(=O)Nc2ccccc2C(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)c(C)c1 ZINC000003221476 552310416 /nfs/dbraw/zinc/31/04/16/552310416.db2.gz LYHOURBHHWZOHH-UHFFFAOYSA-N 0 1 514.560 1.432 50 0 KDAAMN Cn1c(N)c(C(=O)COC(=O)c2ccccc2NS(=O)(=O)c2ccc(Br)cc2)c(=O)n(C)c1=O ZINC000003303230 552347266 /nfs/dbraw/zinc/34/72/66/552347266.db2.gz LQJJNBXTASFLTC-UHFFFAOYSA-N 0 1 551.375 1.269 50 0 KDAAMN Cc1ccccc1N1CCN(S(=O)(=O)C[C@]23CC[C@H](C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1 ZINC000003923061 552422581 /nfs/dbraw/zinc/42/25/81/552422581.db2.gz MWIASLNTAGRGGA-ZJPWWDJASA-N 0 1 554.779 1.520 50 0 in-vitro KDAAMN O=C1c2ccccc2C(=O)N1CCOCCN1CCOCCOCCN(CCOCCN2C(=O)c3ccccc3C2=O)CCOCCOCC1 ZINC000004577548 552468691 /nfs/dbraw/zinc/46/86/91/552468691.db2.gz UUCQFIYNCJLWBM-UHFFFAOYSA-N 0 1 696.798 1.296 50 0 KDAAMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)OCc1ccccc1 ZINC000004577551 552468715 /nfs/dbraw/zinc/46/87/15/552468715.db2.gz AMVPQXWWHXMIJM-MQZDDTPHSA-N 0 1 659.784 1.885 50 0 KDAAMN C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000006093251 552533901 /nfs/dbraw/zinc/53/39/01/552533901.db2.gz PSUOQPPIQJRCAB-NSHDSACASA-N 0 1 522.486 1.173 50 0 KDAAMN C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)c(F)c1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000006093254 552533890 /nfs/dbraw/zinc/53/38/90/552533890.db2.gz PSUOQPPIQJRCAB-LLVKDONJSA-N 0 1 522.486 1.173 50 0 KDAAMN C[C@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000006141971 552543330 /nfs/dbraw/zinc/54/33/30/552543330.db2.gz RSSSQWWAKCZRDG-LBPRGKRZSA-N 0 1 565.402 1.658 50 0 KDAAMN C[C@@H](OC(=O)c1ccccc1NS(=O)(=O)c1ccc(Br)cc1)C(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000006141972 552543304 /nfs/dbraw/zinc/54/33/04/552543304.db2.gz RSSSQWWAKCZRDG-GFCCVEGCSA-N 0 1 565.402 1.658 50 0 KDAAMN COc1ccccc1CNC(=O)c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O ZINC000006296538 552578985 /nfs/dbraw/zinc/57/89/85/552578985.db2.gz MSPRZVOGSRAXQJ-UHFFFAOYSA-N 0 1 513.572 1.994 50 0 KDAAMN COc1ccc(CCNC(=O)c2c[nH]c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)cc1OC ZINC000006296575 552579114 /nfs/dbraw/zinc/57/91/14/552579114.db2.gz MYTIRNATVYXDGX-UHFFFAOYSA-N 0 1 501.561 1.539 50 0 KDAAMN CC(=O)Nc1nc2c(c(=O)[n-]1)N(C(=O)c1ccc[n+](Cc3ccccc3)c1)[C@@H]([C@H](OC(C)=O)[C@H](C)OC(C)=O)CN2 ZINC000008384354 552989297 /nfs/dbraw/zinc/98/92/97/552989297.db2.gz ZJCHEBFBFOKHNK-XTZPKPCCSA-O 0 1 563.591 1.388 50 0 KDAAMN CC(=O)Nc1nc2c(c(=O)[n-]1)N(C(=O)c1ccc[n+](Cc3ccccc3)c1)[C@@H]([C@H](OC(C)=O)[C@@H](C)OC(C)=O)CN2 ZINC000008384358 552989347 /nfs/dbraw/zinc/98/93/47/552989347.db2.gz ZJCHEBFBFOKHNK-OHOZJJFFSA-O 0 1 563.591 1.388 50 0 KDAAMN COc1ccccc1NS(=O)(=O)c1cc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)ccc1C ZINC000008686232 553115144 /nfs/dbraw/zinc/11/51/44/553115144.db2.gz ZYHXODGVYNPUDT-UHFFFAOYSA-N 0 1 512.548 1.190 50 0 KDAAMN O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)N1CCN(c2ccccc2F)CC1 ZINC000009434341 553263727 /nfs/dbraw/zinc/26/37/27/553263727.db2.gz YBWJZGOCNUWMEI-UHFFFAOYSA-N 0 1 500.552 1.651 50 0 KDAAMN CCOC(=O)C(NC(=O)c1c[nH]c2ccc(S(=O)(=O)N(C)C3CCCCC3)cc2c1=O)C(=O)OCC ZINC000009490182 553273590 /nfs/dbraw/zinc/27/35/90/553273590.db2.gz WACKZTIKWHCQIW-UHFFFAOYSA-N 0 1 521.592 1.706 50 0 KDAAMN O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000009490792 553274047 /nfs/dbraw/zinc/27/40/47/553274047.db2.gz QINWNKBMTUIEKJ-UHFFFAOYSA-N 0 1 500.552 1.651 50 0 KDAAMN O=C(c1c[nH]c2ccc(S(=O)(=O)N3CCC4(CC3)OCCO4)cc2c1=O)N1CCC2(CC1)OCCO2 ZINC000009495357 553274617 /nfs/dbraw/zinc/27/46/17/553274617.db2.gz VLBVLGBWCBOTFU-UHFFFAOYSA-N 0 1 519.576 1.035 50 0 KDAAMN CCOC(=O)N1CCN(C(=O)CSc2nc(N)c(NC(=O)c3ccc(OC)c(OC)c3)c(=O)[nH]2)CC1 ZINC000009599490 553285663 /nfs/dbraw/zinc/28/56/63/553285663.db2.gz QYQVVEQMPXCTCV-UHFFFAOYSA-N 0 1 520.568 1.014 50 0 KDAAMN COc1ccccc1N1CCN(CCCNC(=O)CCc2c(C)nc3c(c2C)c(=O)n(C)c(=O)n3C)CC1 ZINC000009610427 553288464 /nfs/dbraw/zinc/28/84/64/553288464.db2.gz JMHLXIANHGJLKA-UHFFFAOYSA-N 0 1 522.650 1.519 50 0 KDAAMN COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCc3ccc4c(c3)OCO4)[nH]c2=O)cc1OC ZINC000009669172 553293678 /nfs/dbraw/zinc/29/36/78/553293678.db2.gz LRLDQKBWTCVCOO-UHFFFAOYSA-N 0 1 513.532 1.759 50 0 KDAAMN CN(CCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O)CCc1ccccc1 ZINC000009724752 553301500 /nfs/dbraw/zinc/30/15/00/553301500.db2.gz LWOIYBDOLAWJQV-UHFFFAOYSA-N 0 1 512.632 1.464 50 0 KDAAMN CCOc1ccc([C@@H]2NC(=O)N[C@@H](c3ccc(OCC)c(OC)c3)C23C(=O)NC(=O)NC3=O)cc1OC ZINC000009941893 553319517 /nfs/dbraw/zinc/31/95/17/553319517.db2.gz MECXEGMYNSCCPC-PMACEKPBSA-N 0 1 512.519 1.949 50 0 KDAAMN CCOc1ccc([C@H]2NC(=O)N[C@H](c3ccc(OCC)c(OC)c3)C23C(=O)NC(=O)NC3=O)cc1OC ZINC000009941897 553319492 /nfs/dbraw/zinc/31/94/92/553319492.db2.gz MECXEGMYNSCCPC-WOJBJXKFSA-N 0 1 512.519 1.949 50 0 KDAAMN Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)CCN3C(=O)c4ccccc4S3(=O)=O)cc2)n1 ZINC000012360918 553359444 /nfs/dbraw/zinc/35/94/44/553359444.db2.gz YJFXWDRYGIOGBL-UHFFFAOYSA-N 0 1 501.546 1.759 50 0 KDAAMN O=S(=O)(c1ccc(S(=O)(=O)N2CCN(C34CC5CC(CC(C5)C3)C4)CC2)cc1)N1CCOCC1 ZINC000012374643 553360888 /nfs/dbraw/zinc/36/08/88/553360888.db2.gz ALLOQZAWGHDZDR-UHFFFAOYSA-N 0 1 509.694 1.983 50 0 KDAAMN O=C(Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1)c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000012562639 553394926 /nfs/dbraw/zinc/39/49/26/553394926.db2.gz SMRCDRUPHYVSNL-UHFFFAOYSA-N 0 1 503.562 1.551 50 0 KDAAMN COCCN(C(=O)CSc1nc(-c2ccccc2)n[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012928748 553427719 /nfs/dbraw/zinc/42/77/19/553427719.db2.gz XWEWZFJCNHPGPT-UHFFFAOYSA-N 0 1 507.576 1.724 50 0 KDAAMN Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)O[C@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1F ZINC000013150495 553456712 /nfs/dbraw/zinc/45/67/12/553456712.db2.gz CNUYQOBMCVUFKP-CYBMUJFWSA-N 0 1 518.523 1.343 50 0 KDAAMN Cc1cc(S(=O)(=O)Nc2ccccc2C(=O)O[C@@H](C)C(=O)c2c(N)n(C)c(=O)n(C)c2=O)ccc1F ZINC000013150497 553456749 /nfs/dbraw/zinc/45/67/49/553456749.db2.gz CNUYQOBMCVUFKP-ZDUSSCGKSA-N 0 1 518.523 1.343 50 0 KDAAMN CCOC(=O)c1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@H](CCC(N)=O)N[C@]31c3ccccc3NC1=O)CCC2 ZINC000013555666 553471078 /nfs/dbraw/zinc/47/10/78/553471078.db2.gz RYNCOXCQSCAITC-DTQFFGBLSA-N 0 1 522.583 1.604 50 0 KDAAMN NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)cc2)N[C@@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000013814589 553492710 /nfs/dbraw/zinc/49/27/10/553492710.db2.gz JZNCEZGBNNZBDQ-RRHHDSEZSA-N 0 1 500.486 1.798 50 0 KDAAMN NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)cc2)N[C@@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000013814593 553492696 /nfs/dbraw/zinc/49/26/96/553492696.db2.gz JZNCEZGBNNZBDQ-JLFWUPFSSA-N 0 1 500.486 1.798 50 0 KDAAMN NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000014951634 553522117 /nfs/dbraw/zinc/52/21/17/553522117.db2.gz XIJHWXXXIMEHKW-LJWNLINESA-N 0 1 571.678 1.193 50 0 endogenous,in-man KDAAMN NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000014951658 553522346 /nfs/dbraw/zinc/52/23/46/553522346.db2.gz ZEXLJFNSKAHNFH-SYKYGTKKSA-N 0 1 610.715 1.675 50 0 endogenous,in-man KDAAMN COCCN1CCc2nc3sc(SCC(=O)N4CCN(c5ccccc5)CC4)nn3c(=O)c2C1 ZINC000015414364 553532487 /nfs/dbraw/zinc/53/24/87/553532487.db2.gz SJNXBMAEHHPEHV-UHFFFAOYSA-N 0 1 500.650 1.596 50 0 KDAAMN CCCCn1c(N)c(N(CCOC)C(=O)CSc2nc(-c3ccc(OC)cc3)n[nH]2)c(=O)[nH]c1=O ZINC000015933625 553542446 /nfs/dbraw/zinc/54/24/46/553542446.db2.gz RNOYPVBRPDELRC-UHFFFAOYSA-N 0 1 503.585 1.484 50 0 KDAAMN Cc1c2c(ccc1Cl)[C@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000015957275 553546325 /nfs/dbraw/zinc/54/63/25/553546325.db2.gz BXEZXMPVDQZFPE-YVMWEGPTSA-N 0 1 510.934 1.563 50 0 biogenic KDAAMN Cc1c2c(ccc1Cl)[C@@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000015957276 553546263 /nfs/dbraw/zinc/54/62/63/553546263.db2.gz BXEZXMPVDQZFPE-LJZUKVSMSA-N 0 1 510.934 1.563 50 0 biogenic KDAAMN Cc1c2c(ccc1Cl)[C@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000015957277 553546308 /nfs/dbraw/zinc/54/63/08/553546308.db2.gz BXEZXMPVDQZFPE-SJFBNKFASA-N 0 1 510.934 1.563 50 0 biogenic KDAAMN Cc1c2c(ccc1Cl)[C@@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000015957278 553546281 /nfs/dbraw/zinc/54/62/81/553546281.db2.gz BXEZXMPVDQZFPE-SDMYACPNSA-N 0 1 510.934 1.563 50 0 biogenic KDAAMN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@@]32c3ccc(Cl)c(C)c3NC2=O)cc1 ZINC000015958681 553546546 /nfs/dbraw/zinc/54/65/46/553546546.db2.gz CYEDUMLTSBWXIT-WKVINZIJSA-N 0 1 510.934 1.764 50 0 biogenic KDAAMN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@@]32c3ccc(Cl)c(C)c3NC2=O)cc1 ZINC000015958682 553546566 /nfs/dbraw/zinc/54/65/66/553546566.db2.gz CYEDUMLTSBWXIT-UJAPCULTSA-N 0 1 510.934 1.764 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@@]32c3cc(Cl)ccc3NC2=O)cc1OC ZINC000015959568 553546673 /nfs/dbraw/zinc/54/66/73/553546673.db2.gz RSYMITBROVGXDY-WGXFTBGVSA-N 0 1 526.977 1.586 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@@]32c3cc(Cl)ccc3NC2=O)cc1OC ZINC000015959570 553546717 /nfs/dbraw/zinc/54/67/17/553546717.db2.gz RSYMITBROVGXDY-OQGNEYSTSA-N 0 1 526.977 1.586 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@@]32c3cccc(C)c3NC2=O)cc1OC ZINC000015959575 553546758 /nfs/dbraw/zinc/54/67/58/553546758.db2.gz FDSIATCTSUDLES-RLLIMONSSA-N 0 1 506.559 1.241 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@@]32c3cccc(C)c3NC2=O)cc1OC ZINC000015959576 553546664 /nfs/dbraw/zinc/54/66/64/553546664.db2.gz FDSIATCTSUDLES-WTLLVQHOSA-N 0 1 506.559 1.241 50 0 biogenic KDAAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015959617 553546902 /nfs/dbraw/zinc/54/69/02/553546902.db2.gz UBCMHGNPDGNOIC-YVMWEGPTSA-N 0 1 510.934 1.563 50 0 biogenic KDAAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21N[C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015959618 553546893 /nfs/dbraw/zinc/54/68/93/553546893.db2.gz UBCMHGNPDGNOIC-LJZUKVSMSA-N 0 1 510.934 1.563 50 0 biogenic KDAAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015959619 553546891 /nfs/dbraw/zinc/54/68/91/553546891.db2.gz UBCMHGNPDGNOIC-SJFBNKFASA-N 0 1 510.934 1.563 50 0 biogenic KDAAMN Cc1cc2c(c(Cl)c1)NC(=O)[C@]21N[C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015959620 553546899 /nfs/dbraw/zinc/54/68/99/553546899.db2.gz UBCMHGNPDGNOIC-SDMYACPNSA-N 0 1 510.934 1.563 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@@]32c3cc(C)ccc3NC2=O)cc1OC ZINC000015969292 553547415 /nfs/dbraw/zinc/54/74/15/553547415.db2.gz UILXXRNYDXFAKY-VAXZJENFSA-N 0 1 506.559 1.241 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@@]32c3cc(C)ccc3NC2=O)cc1OC ZINC000015969294 553547344 /nfs/dbraw/zinc/54/73/44/553547344.db2.gz UILXXRNYDXFAKY-INPPHVCUSA-N 0 1 506.559 1.241 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@@]32c3cccc(Cl)c3NC2=O)cc1OC ZINC000015969343 553547393 /nfs/dbraw/zinc/54/73/93/553547393.db2.gz YWKGSECTELBOFJ-WYMULPSZSA-N 0 1 526.977 1.586 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@@]32c3cccc(Cl)c3NC2=O)cc1OC ZINC000015969346 553547284 /nfs/dbraw/zinc/54/72/84/553547284.db2.gz YWKGSECTELBOFJ-CPVJYWEUSA-N 0 1 526.977 1.586 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@@]32c3cc(C)cc(C)c3NC2=O)cc1OC ZINC000015969360 553547375 /nfs/dbraw/zinc/54/73/75/553547375.db2.gz BNUMKFBPNOFSJR-COYUXWILSA-N 0 1 520.586 1.549 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@@]32c3cc(C)cc(C)c3NC2=O)cc1OC ZINC000015969362 553547326 /nfs/dbraw/zinc/54/73/26/553547326.db2.gz BNUMKFBPNOFSJR-MPSBGVKKSA-N 0 1 520.586 1.549 50 0 biogenic KDAAMN NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)cc2)N[C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000016009949 553550538 /nfs/dbraw/zinc/55/05/38/553550538.db2.gz JZNCEZGBNNZBDQ-YHZQYDDPSA-N 0 1 500.486 1.798 50 0 KDAAMN NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)cc2)N[C@]32C(=O)Nc3ccc(F)cc32)cc1 ZINC000016009950 553550450 /nfs/dbraw/zinc/55/04/50/553550450.db2.gz JZNCEZGBNNZBDQ-RJESQKRESA-N 0 1 500.486 1.798 50 0 KDAAMN CCOC(=O)c1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@@H](CCC(N)=O)N[C@@]31c3ccccc3NC1=O)CCC2 ZINC000016020743 553550959 /nfs/dbraw/zinc/55/09/59/553550959.db2.gz RYNCOXCQSCAITC-FCGIHXDESA-N 0 1 522.583 1.604 50 0 KDAAMN CCOC(=O)c1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@H](CCC(N)=O)N[C@@]31c3ccccc3NC1=O)CCC2 ZINC000016020745 553550878 /nfs/dbraw/zinc/55/08/78/553550878.db2.gz RYNCOXCQSCAITC-XBPVFXAYSA-N 0 1 522.583 1.604 50 0 KDAAMN Cc1c2c(ccc1Cl)[C@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2 ZINC000016033754 553551757 /nfs/dbraw/zinc/55/17/57/553551757.db2.gz VRFOWJNWBITJLS-YVMWEGPTSA-N 0 1 510.934 1.610 50 0 KDAAMN Cc1c2c(ccc1Cl)[C@@]1(N[C@@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2 ZINC000016033755 553551744 /nfs/dbraw/zinc/55/17/44/553551744.db2.gz VRFOWJNWBITJLS-LJZUKVSMSA-N 0 1 510.934 1.610 50 0 KDAAMN Cc1c2c(ccc1Cl)[C@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2 ZINC000016033756 553551776 /nfs/dbraw/zinc/55/17/76/553551776.db2.gz VRFOWJNWBITJLS-SJFBNKFASA-N 0 1 510.934 1.610 50 0 KDAAMN Cc1c2c(ccc1Cl)[C@@]1(N[C@H](CCC(N)=O)[C@H]3C(=O)N(c4ccc5c(c4)OCCO5)C(=O)[C@H]31)C(=O)N2 ZINC000016033757 553551754 /nfs/dbraw/zinc/55/17/54/553551754.db2.gz VRFOWJNWBITJLS-SDMYACPNSA-N 0 1 510.934 1.610 50 0 KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@@]32c3cc(F)ccc3NC2=O)cc1OC ZINC000016034056 553551690 /nfs/dbraw/zinc/55/16/90/553551690.db2.gz SFGCKIGLDNDZLI-WGXFTBGVSA-N 0 1 510.522 1.072 50 0 KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@@]32c3cc(F)ccc3NC2=O)cc1OC ZINC000016034057 553551780 /nfs/dbraw/zinc/55/17/80/553551780.db2.gz SFGCKIGLDNDZLI-OQGNEYSTSA-N 0 1 510.522 1.072 50 0 KDAAMN COC(=O)c1sc(S(=O)(=O)NCC(=O)OCC(=O)N[C@@H](C)c2ccccc2)c(C(=O)OC)c1C ZINC000016043682 553553234 /nfs/dbraw/zinc/55/32/34/553553234.db2.gz AWPKFKUOSFRPRX-ZDUSSCGKSA-N 0 1 512.562 1.329 50 0 KDAAMN COC(=O)c1sc(S(=O)(=O)NCC(=O)OCC(=O)N[C@H](C)c2ccccc2)c(C(=O)OC)c1C ZINC000016043683 553553289 /nfs/dbraw/zinc/55/32/89/553553289.db2.gz AWPKFKUOSFRPRX-CYBMUJFWSA-N 0 1 512.562 1.329 50 0 KDAAMN Cc1cc(C)c(S(=O)(=O)N2CCOCC2)cc1NS(=O)(=O)c1cc(OCC(N)=O)c(C)cc1Cl ZINC000017376785 553595368 /nfs/dbraw/zinc/59/53/68/553595368.db2.gz WLZLBTNRCJCMBC-UHFFFAOYSA-N 0 1 532.040 1.951 50 0 KDAAMN CCCN1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4C[C@H](C)C[C@H](C)C4)c3c2=O)CC1 ZINC000020116923 553697687 /nfs/dbraw/zinc/69/76/87/553697687.db2.gz CHFDLFJKPMQXBT-CALCHBBNSA-N 0 1 509.698 1.987 50 0 KDAAMN CCCN1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)c3c2=O)CC1 ZINC000020116925 553697657 /nfs/dbraw/zinc/69/76/57/553697657.db2.gz CHFDLFJKPMQXBT-IAGOWNOFSA-N 0 1 509.698 1.987 50 0 KDAAMN CCCN1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4C[C@@H](C)C[C@H](C)C4)c3c2=O)CC1 ZINC000020116927 553697661 /nfs/dbraw/zinc/69/76/61/553697661.db2.gz CHFDLFJKPMQXBT-IRXDYDNUSA-N 0 1 509.698 1.987 50 0 KDAAMN Cn1c2nc(NCc3ccccc3)n(C[C@@H](O)CN3CCN(Cc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000020458954 553654296 /nfs/dbraw/zinc/65/42/96/553654296.db2.gz UVJDDDIPNLVBEJ-QHCPKHFHSA-N 0 1 517.634 1.225 50 0 KDAAMN Cn1c2nc(NCc3ccccc3)n(C[C@H](O)CN3CCN(Cc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000020458957 553654273 /nfs/dbraw/zinc/65/42/73/553654273.db2.gz UVJDDDIPNLVBEJ-HSZRJFAPSA-N 0 1 517.634 1.225 50 0 KDAAMN Cn1c2nc3n(cc(-c4ccc(Br)cc4)n3CCCN3CCOCC3)c2c(=O)n(C)c1=O ZINC000020494278 553666952 /nfs/dbraw/zinc/66/69/52/553666952.db2.gz REYYHLXVRHAPON-UHFFFAOYSA-N 0 1 501.385 1.838 50 0 KDAAMN Cn1c2nc(CN3CCN(C(c4ccccc4)c4ccccc4)CC3)n(CCCO)c2c(=O)n(C)c1=O ZINC000020518406 553668816 /nfs/dbraw/zinc/66/88/16/553668816.db2.gz RBRAHDXZMMVOLN-UHFFFAOYSA-N 0 1 502.619 1.723 50 0 KDAAMN COCCn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000020533410 553670746 /nfs/dbraw/zinc/67/07/46/553670746.db2.gz VKWOASKYHXKRSK-UHFFFAOYSA-N 0 1 502.619 1.987 50 0 KDAAMN CCOC(=O)c1c2c(sc1N1C(=O)[C@@H]3[C@H](C1=O)[C@@H](CCC(N)=O)N[C@]31c3ccccc3NC1=O)CCC2 ZINC000020546646 553671020 /nfs/dbraw/zinc/67/10/20/553671020.db2.gz RYNCOXCQSCAITC-KUDZAEMMSA-N 0 1 522.583 1.604 50 0 KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@]32c3cc(F)ccc3NC2=O)cc1OC ZINC000020547521 553671334 /nfs/dbraw/zinc/67/13/34/553671334.db2.gz SFGCKIGLDNDZLI-WUABMQKPSA-N 0 1 510.522 1.072 50 0 KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@]32c3cc(F)ccc3NC2=O)cc1OC ZINC000020547523 553671372 /nfs/dbraw/zinc/67/13/72/553671372.db2.gz SFGCKIGLDNDZLI-OFCWLIIESA-N 0 1 510.522 1.072 50 0 KDAAMN NS(=O)(=O)c1ccc(CCNC(=O)CCC2=Nc3cc(C(F)(F)F)ccc3S(=O)(=O)N2)cc1 ZINC000020565481 553673646 /nfs/dbraw/zinc/67/36/46/553673646.db2.gz VDGKVLDNGQHSBS-UHFFFAOYSA-N 0 1 504.512 1.814 50 0 KDAAMN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@]32c3ccc(Cl)c(C)c3NC2=O)cc1 ZINC000020611581 553679380 /nfs/dbraw/zinc/67/93/80/553679380.db2.gz CYEDUMLTSBWXIT-NRGSMNHXSA-N 0 1 510.934 1.764 50 0 biogenic KDAAMN CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@]32c3ccc(Cl)c(C)c3NC2=O)cc1 ZINC000020611583 553679421 /nfs/dbraw/zinc/67/94/21/553679421.db2.gz CYEDUMLTSBWXIT-XVIHEJCXSA-N 0 1 510.934 1.764 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@]32c3cccc(C)c3NC2=O)cc1OC ZINC000020611912 553679706 /nfs/dbraw/zinc/67/97/06/553679706.db2.gz FDSIATCTSUDLES-OZLNXOMTSA-N 0 1 506.559 1.241 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@]32c3cccc(C)c3NC2=O)cc1OC ZINC000020611914 553679765 /nfs/dbraw/zinc/67/97/65/553679765.db2.gz FDSIATCTSUDLES-DVVWYOFYSA-N 0 1 506.559 1.241 50 0 biogenic KDAAMN CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCCN3CCOCC3)c(O)c2c1 ZINC000020677710 553687715 /nfs/dbraw/zinc/68/77/15/553687715.db2.gz YPMBAKBKSXHCFX-UHFFFAOYSA-N 0 1 502.568 1.944 50 0 KDAAMN O=C(NCCN1CCN(Cc2ccccc2)CC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCC3)cc21 ZINC000020683804 553688649 /nfs/dbraw/zinc/68/86/49/553688649.db2.gz RZESOIAYSAWALT-UHFFFAOYSA-N 0 1 523.659 1.860 50 0 KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@]32c3cc(C)ccc3NC2=O)cc1OC ZINC000020755922 553695150 /nfs/dbraw/zinc/69/51/50/553695150.db2.gz UILXXRNYDXFAKY-MJYNAXLSSA-N 0 1 506.559 1.241 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@]32c3cc(C)ccc3NC2=O)cc1OC ZINC000020755927 553695261 /nfs/dbraw/zinc/69/52/61/553695261.db2.gz UILXXRNYDXFAKY-XECMSXCGSA-N 0 1 506.559 1.241 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@]32c3cc(C)cc(C)c3NC2=O)cc1OC ZINC000020756002 553695202 /nfs/dbraw/zinc/69/52/02/553695202.db2.gz BNUMKFBPNOFSJR-TWTJARBPSA-N 0 1 520.586 1.549 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@]32c3cc(C)cc(C)c3NC2=O)cc1OC ZINC000020756006 553695233 /nfs/dbraw/zinc/69/52/33/553695233.db2.gz BNUMKFBPNOFSJR-IKOUWSNPSA-N 0 1 520.586 1.549 50 0 biogenic KDAAMN O=C(NCCN1CCN(Cc2ccccc2)CC1)C1CCN(S(=O)(=O)c2cccc3nonc32)CC1 ZINC000020760226 553695508 /nfs/dbraw/zinc/69/55/08/553695508.db2.gz POYZQOHXORYTOA-UHFFFAOYSA-N 0 1 512.636 1.558 50 0 KDAAMN COc1ccc(S(=O)(=O)N2CCN(CCOc3cccc(C[N@@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000023337609 1066208816 /nfs/dbraw/zinc/20/88/16/1066208816.db2.gz OKZYGSKYPSKZBP-QFIPXVFZSA-N 0 1 516.664 1.791 50 0 KDAAMN COc1ccc(S(=O)(=O)N2CCN(CCOc3cccc(C[N@@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)cc1 ZINC000023337611 1066208869 /nfs/dbraw/zinc/20/88/69/1066208869.db2.gz OKZYGSKYPSKZBP-JOCHJYFZSA-N 0 1 516.664 1.791 50 0 KDAAMN COCCN(C(=O)CSc1nc2ccc(OC)cc2[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000024764748 553791792 /nfs/dbraw/zinc/79/17/92/553791792.db2.gz SWJVYBCJPLWHHC-UHFFFAOYSA-N 0 1 510.576 1.824 50 0 KDAAMN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000025782806 553813836 /nfs/dbraw/zinc/81/38/36/553813836.db2.gz UXCUYXDJYCOPDL-GVAUOCQISA-N 0 1 521.570 1.301 50 0 KDAAMN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000025782810 553813840 /nfs/dbraw/zinc/81/38/40/553813840.db2.gz UXCUYXDJYCOPDL-SDHOMARFSA-N 0 1 521.570 1.301 50 0 KDAAMN NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000027301133 571360687 /nfs/dbraw/zinc/36/06/87/571360687.db2.gz XIJHWXXXIMEHKW-HFLBTKGNSA-N 0 1 571.678 1.193 50 0 KDAAMN Cc1sc2ncn(CC(=O)NCCN3CCc4ccccc4C3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1 ZINC000029752559 553853699 /nfs/dbraw/zinc/85/36/99/553853699.db2.gz JEQQTZPXVMRGGY-UHFFFAOYSA-N 0 1 608.750 1.242 50 0 KDAAMN COC(=O)c1ccc2c(c1)[n-]c(=S)n(CC(=O)NCCC[NH+]1CCN(c3ccccc3F)CC1)c2=O ZINC000032959222 553881930 /nfs/dbraw/zinc/88/19/30/553881930.db2.gz FKWVHYMTOQNVOS-UHFFFAOYSA-N 0 1 513.595 1.939 50 0 KDAAMN CCN1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cc(=O)[nH]c3ccccc32)CC1 ZINC000033000557 553887968 /nfs/dbraw/zinc/88/79/68/553887968.db2.gz OVYOYFAXAPTORN-UHFFFAOYSA-N 0 1 525.631 1.943 50 0 KDAAMN CCCN1CCN(C(=O)[C@@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)C2)CC1 ZINC000033024771 553889246 /nfs/dbraw/zinc/88/92/46/553889246.db2.gz WEFZEAFBFMMFFN-MRXNPFEDSA-N 0 1 514.608 1.926 50 0 KDAAMN CCCN1CCN(C(=O)[C@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccc5c(c4)OCO5)s3)C2)CC1 ZINC000033024772 553889278 /nfs/dbraw/zinc/88/92/78/553889278.db2.gz WEFZEAFBFMMFFN-INIZCTEOSA-N 0 1 514.608 1.926 50 0 KDAAMN Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(CC(=O)NCCN4CCN(C)CC4)CC3)s2)cc1 ZINC000033024862 553889450 /nfs/dbraw/zinc/88/94/50/553889450.db2.gz DBEYTOCPIRGAFN-UHFFFAOYSA-N 0 1 513.668 1.705 50 0 KDAAMN CCOC(=O)N1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c([N-]S(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000033032951 553891846 /nfs/dbraw/zinc/89/18/46/553891846.db2.gz FAMFLKVSELSVEL-UHFFFAOYSA-N 0 1 519.599 1.950 50 0 KDAAMN CN(CC(=O)N1CCCC1)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000033032965 553891838 /nfs/dbraw/zinc/89/18/38/553891838.db2.gz LNQHKBTWJNMZJK-UHFFFAOYSA-N 0 1 503.600 1.731 50 0 KDAAMN CCN(CC)C(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000033032967 553891663 /nfs/dbraw/zinc/89/16/63/553891663.db2.gz OFFPPOPYJKYYBW-UHFFFAOYSA-N 0 1 505.616 1.977 50 0 KDAAMN COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(C)CC(=O)N3CCCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033032997 553891592 /nfs/dbraw/zinc/89/15/92/553891592.db2.gz KBKLLANJJXTFCO-UHFFFAOYSA-N 0 1 515.636 1.600 50 0 KDAAMN CCN(CC)C(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000033033000 553891806 /nfs/dbraw/zinc/89/18/06/553891806.db2.gz FLGNXVGJJKSJJV-UHFFFAOYSA-N 0 1 517.652 1.846 50 0 KDAAMN CCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000033033002 553891709 /nfs/dbraw/zinc/89/17/09/553891709.db2.gz JWXPTJUWSUAXCP-UHFFFAOYSA-N 0 1 503.625 1.504 50 0 KDAAMN Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N(C)CC(=O)N3CCOCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033192 553892244 /nfs/dbraw/zinc/89/22/44/553892244.db2.gz WVRQKKXCPPGJKG-UHFFFAOYSA-N 0 1 515.636 1.136 50 0 KDAAMN COCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000033033196 553892143 /nfs/dbraw/zinc/89/21/43/553892143.db2.gz XFBUAJMCLCZELG-UHFFFAOYSA-N 0 1 503.625 1.040 50 0 KDAAMN COc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCN(C)CC3)ccc2N2CC[NH2+]CC2)cc1OC ZINC000033033246 553892215 /nfs/dbraw/zinc/89/22/15/553892215.db2.gz WBRNIRYQLHVUMN-UHFFFAOYSA-N 0 1 503.625 1.302 50 0 KDAAMN COCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccc(C)cc2C)c1 ZINC000033033338 553892697 /nfs/dbraw/zinc/89/26/97/553892697.db2.gz SIHWHDAAFAHHQQ-UHFFFAOYSA-N 0 1 517.652 1.348 50 0 KDAAMN COCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000033033369 553892624 /nfs/dbraw/zinc/89/26/24/553892624.db2.gz MRWOKFIWXBSQAD-UHFFFAOYSA-N 0 1 517.652 1.348 50 0 KDAAMN CNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccc(CC(C)C)cc2)c1 ZINC000033033445 553892729 /nfs/dbraw/zinc/89/27/29/553892729.db2.gz HEBCOFLPYIOJQM-UHFFFAOYSA-N 0 1 501.653 1.914 50 0 KDAAMN Cc1ccccc1S(=O)(=O)[N-]c1cc(C(=O)N(C)CC(=O)N2CCOCC2)ccc1N1CC[NH2+]CC1 ZINC000033033525 553892573 /nfs/dbraw/zinc/89/25/73/553892573.db2.gz KDOIDBLUJSNBFV-UHFFFAOYSA-N 0 1 515.636 1.136 50 0 KDAAMN COCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccccc2C)c1 ZINC000033033530 553892720 /nfs/dbraw/zinc/89/27/20/553892720.db2.gz KZFYSYQEDTWHMY-UHFFFAOYSA-N 0 1 503.625 1.040 50 0 KDAAMN CCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2ccc(OCC)cc2)c1 ZINC000033033557 553892954 /nfs/dbraw/zinc/89/29/54/553892954.db2.gz RKATXOWIUFGBMP-UHFFFAOYSA-N 0 1 517.652 1.894 50 0 KDAAMN Cc1nn(CCCC(=O)NCCN2CCN(C)CC2)c(=O)c2c1nn(-c1ccccc1)c2-n1cccc1 ZINC000033261399 553916281 /nfs/dbraw/zinc/91/62/81/553916281.db2.gz KXHURAXZALBAGV-UHFFFAOYSA-N 0 1 502.623 1.825 50 0 KDAAMN Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCN3CCc4ccccc4C3)C1)OCC(=O)N2 ZINC000035378968 554046658 /nfs/dbraw/zinc/04/66/58/554046658.db2.gz CCUAHCWJOVBLMG-NRFANRHFSA-N 0 1 512.632 1.901 50 0 KDAAMN Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCN3CCc4ccccc4C3)C1)OCC(=O)N2 ZINC000035378969 554046613 /nfs/dbraw/zinc/04/66/13/554046613.db2.gz CCUAHCWJOVBLMG-OAQYLSRUSA-N 0 1 512.632 1.901 50 0 KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@]32c3cc(Cl)ccc3NC2=O)cc1OC ZINC000035806913 554075976 /nfs/dbraw/zinc/07/59/76/554075976.db2.gz RSYMITBROVGXDY-OFCWLIIESA-N 0 1 526.977 1.586 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@]32c3cc(Cl)ccc3NC2=O)cc1OC ZINC000035806916 554076073 /nfs/dbraw/zinc/07/60/73/554076073.db2.gz RSYMITBROVGXDY-WUABMQKPSA-N 0 1 526.977 1.586 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@]32c3cccc(Cl)c3NC2=O)cc1OC ZINC000035807554 554076519 /nfs/dbraw/zinc/07/65/19/554076519.db2.gz YWKGSECTELBOFJ-FKRWJQPVSA-N 0 1 526.977 1.586 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@]32c3cccc(Cl)c3NC2=O)cc1OC ZINC000035807557 554076565 /nfs/dbraw/zinc/07/65/65/554076565.db2.gz YWKGSECTELBOFJ-GPNHVJLWSA-N 0 1 526.977 1.586 50 0 biogenic KDAAMN O=C(COc1ccccc1)N1CCN(c2nc(CN3CCN(Cc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926329 554099059 /nfs/dbraw/zinc/09/90/59/554099059.db2.gz BCZXPCJDJMCYNE-UHFFFAOYSA-N 0 1 502.619 1.815 50 0 KDAAMN COc1ccc(CC(=O)N2CCN(c3nc(CN4CCN(Cc5ccccc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035926331 554099165 /nfs/dbraw/zinc/09/91/65/554099165.db2.gz ITVZISIJYOBPFY-UHFFFAOYSA-N 0 1 516.646 1.988 50 0 KDAAMN O=C(COCc1ccccc1)N1CCN(c2nc(CN3CCN(Cc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926341 554099070 /nfs/dbraw/zinc/09/90/70/554099070.db2.gz DBPVKHJYITYIGM-UHFFFAOYSA-N 0 1 516.646 1.953 50 0 KDAAMN Cc1ccc(S(=O)(=O)N2CCN(c3nc(CN4CCN(Cc5ccccc5)CC4)cc(=O)[nH]3)CC2)cc1 ZINC000035926807 554100945 /nfs/dbraw/zinc/10/09/45/554100945.db2.gz LRVIWYYDYSQDTO-UHFFFAOYSA-N 0 1 522.675 1.907 50 0 KDAAMN O[C@@H](CN(Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@@H]1CCCO1)CN1CCOCC1 ZINC000036249738 554210164 /nfs/dbraw/zinc/21/01/64/554210164.db2.gz ZCHNKMWNUHOCMX-PKTZIBPZSA-N 0 1 504.603 1.991 50 0 KDAAMN O[C@@H](CN(Cc1c(-c2ccc(F)cc2)noc1N1CCOCC1)C[C@H]1CCCO1)CN1CCOCC1 ZINC000036249739 554210173 /nfs/dbraw/zinc/21/01/73/554210173.db2.gz ZCHNKMWNUHOCMX-DHIUTWEWSA-N 0 1 504.603 1.991 50 0 KDAAMN COCCN(C(=O)CSc1nc(-c2ccc(OC)cc2)n[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000038139598 554260800 /nfs/dbraw/zinc/26/08/00/554260800.db2.gz VYETWELPAVTDGP-UHFFFAOYSA-N 0 1 537.602 1.733 50 0 KDAAMN Cc1cc(Cl)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)cc1OCC(N)=O ZINC000039964273 554281654 /nfs/dbraw/zinc/28/16/54/554281654.db2.gz RSUVSFXNIIGZNP-UHFFFAOYSA-N 0 1 517.029 1.249 50 0 KDAAMN CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000052955754 554329654 /nfs/dbraw/zinc/32/96/54/554329654.db2.gz XCGSFFUVFURLIX-VFGNJEKYSA-N 0 1 581.673 1.991 50 0 fda KDAAMN C[N@H+]1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000052955754 554329647 /nfs/dbraw/zinc/32/96/47/554329647.db2.gz XCGSFFUVFURLIX-VFGNJEKYSA-N 0 1 581.673 1.991 50 0 fda KDAAMN Cc1cc(C)nc(SCCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)n1 ZINC000056918670 554351318 /nfs/dbraw/zinc/35/13/18/554351318.db2.gz ZUNJXNKDHRPXME-UHFFFAOYSA-N 0 1 520.663 1.955 50 0 KDAAMN Cc1ccc(OC[C@H](O)Cn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1C ZINC000056972303 554351607 /nfs/dbraw/zinc/35/16/07/554351607.db2.gz IWNHWIZPGLGVQR-JOCHJYFZSA-N 0 1 518.618 1.802 50 0 KDAAMN Cc1ccc(OC[C@@H](O)Cn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1C ZINC000056972306 554351634 /nfs/dbraw/zinc/35/16/34/554351634.db2.gz IWNHWIZPGLGVQR-QFIPXVFZSA-N 0 1 518.618 1.802 50 0 KDAAMN Cc1cccc(OC[C@H](O)Cn2c3c(nc2N2CCN(Cc4ccccc4)CC2)n(C)c(=O)n(C)c3=O)c1 ZINC000056978338 554351693 /nfs/dbraw/zinc/35/16/93/554351693.db2.gz XFHMXTMLROPIAA-JOCHJYFZSA-N 0 1 518.618 1.504 50 0 KDAAMN Cc1cccc(OC[C@@H](O)Cn2c3c(nc2N2CCN(Cc4ccccc4)CC2)n(C)c(=O)n(C)c3=O)c1 ZINC000056978340 554351646 /nfs/dbraw/zinc/35/16/46/554351646.db2.gz XFHMXTMLROPIAA-QFIPXVFZSA-N 0 1 518.618 1.504 50 0 KDAAMN Cc1nnc(SCCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)s1 ZINC000056992073 554351671 /nfs/dbraw/zinc/35/16/71/554351671.db2.gz FBAJGJANWHMTCC-UHFFFAOYSA-N 0 1 512.665 1.708 50 0 KDAAMN Cc1ccnc(SCCn2c(N3CCN(Cc4ccccc4)CC3)nc3c2c(=O)n(C)c(=O)n3C)n1 ZINC000056992074 554351676 /nfs/dbraw/zinc/35/16/76/554351676.db2.gz TYUGMZZOGXIDDT-UHFFFAOYSA-N 0 1 506.636 1.647 50 0 KDAAMN Cc1ccc(OC[C@H](O)Cn2c(NN3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000057111106 554352357 /nfs/dbraw/zinc/35/23/57/554352357.db2.gz SLZQBSNQVMHEAC-OAQYLSRUSA-N 0 1 519.606 1.316 50 0 KDAAMN Cc1ccc(OC[C@@H](O)Cn2c(NN3CCN(Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000057111108 554352314 /nfs/dbraw/zinc/35/23/14/554352314.db2.gz SLZQBSNQVMHEAC-NRFANRHFSA-N 0 1 519.606 1.316 50 0 KDAAMN CCCn1cc(C(=O)N2CCCN(C)CC2)c(S(=O)(=O)N2CCN(c3ccccc3OCC)CC2)n1 ZINC000067337062 554530728 /nfs/dbraw/zinc/53/07/28/554530728.db2.gz CKTXKJLWIKRXEA-UHFFFAOYSA-N 0 1 518.684 1.980 50 0 KDAAMN CC(C)CN1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)CC1 ZINC000067337221 554531005 /nfs/dbraw/zinc/53/10/05/554531005.db2.gz RKRJPNYALCRXKO-UHFFFAOYSA-N 0 1 509.076 1.998 50 0 KDAAMN CC(C)CN1CCN(C(=O)c2cn(C)nc2S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)CC1 ZINC000067337759 554531516 /nfs/dbraw/zinc/53/15/16/554531516.db2.gz ZZIZHLHPFWLFBK-UHFFFAOYSA-N 0 1 509.076 1.998 50 0 KDAAMN CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1 ZINC000070664703 553595016 /nfs/dbraw/zinc/59/50/16/553595016.db2.gz LYAGMCSCYXQWFA-SDHSZQHLSA-N 0 1 606.680 1.677 50 0 biogenic KDAAMN CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1 ZINC000070664707 553594916 /nfs/dbraw/zinc/59/49/16/553594916.db2.gz LYAGMCSCYXQWFA-DSITVLBTSA-N 0 1 606.680 1.677 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@@]32c3ccc(Cl)c(C)c3NC2=O)cc1OC ZINC000070697360 553612809 /nfs/dbraw/zinc/61/28/09/553612809.db2.gz NCNYNAVURBMHFJ-WTLLVQHOSA-N 0 1 541.004 1.894 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@]32c3ccc(Cl)c(C)c3NC2=O)cc1OC ZINC000070697366 553612863 /nfs/dbraw/zinc/61/28/63/553612863.db2.gz NCNYNAVURBMHFJ-DVVWYOFYSA-N 0 1 541.004 1.894 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@@]32c3ccc(Cl)c(C)c3NC2=O)cc1OC ZINC000070697371 553612821 /nfs/dbraw/zinc/61/28/21/553612821.db2.gz NCNYNAVURBMHFJ-RLLIMONSSA-N 0 1 541.004 1.894 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@]32c3ccc(Cl)c(C)c3NC2=O)cc1OC ZINC000070697373 553612797 /nfs/dbraw/zinc/61/27/97/553612797.db2.gz NCNYNAVURBMHFJ-OZLNXOMTSA-N 0 1 541.004 1.894 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@@]32c3cc(C)cc(Cl)c3NC2=O)cc1OC ZINC000070701398 553621761 /nfs/dbraw/zinc/62/17/61/553621761.db2.gz VMRFIHOXIDPZJS-WTLLVQHOSA-N 0 1 541.004 1.894 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)N[C@]32c3cc(C)cc(Cl)c3NC2=O)cc1OC ZINC000070701400 553621738 /nfs/dbraw/zinc/62/17/38/553621738.db2.gz VMRFIHOXIDPZJS-DVVWYOFYSA-N 0 1 541.004 1.894 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@@]32c3cc(C)cc(Cl)c3NC2=O)cc1OC ZINC000070701402 553621777 /nfs/dbraw/zinc/62/17/77/553621777.db2.gz VMRFIHOXIDPZJS-RLLIMONSSA-N 0 1 541.004 1.894 50 0 biogenic KDAAMN COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)N[C@]32c3cc(C)cc(Cl)c3NC2=O)cc1OC ZINC000070701404 553621626 /nfs/dbraw/zinc/62/16/26/553621626.db2.gz VMRFIHOXIDPZJS-OZLNXOMTSA-N 0 1 541.004 1.894 50 0 biogenic KDAAMN CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(CC)cc2C(=O)N2CCCN(C)CC2)CC1 ZINC000071328450 553635376 /nfs/dbraw/zinc/63/53/76/553635376.db2.gz SENDSSLCOBYNTE-UHFFFAOYSA-N 0 1 504.657 1.590 50 0 KDAAMN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)Cc1ccc(O)cc1 ZINC000071766838 553636413 /nfs/dbraw/zinc/63/64/13/553636413.db2.gz UXCUYXDJYCOPDL-SDHSZQHLSA-N 0 1 521.570 1.301 50 0 KDAAMN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)Cc1ccc(O)cc1 ZINC000071766840 553636433 /nfs/dbraw/zinc/63/64/33/553636433.db2.gz UXCUYXDJYCOPDL-DSITVLBTSA-N 0 1 521.570 1.301 50 0 KDAAMN CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2c(F)cc(F)cc2Br)NC(=O)N[C@@H]1C ZINC000072138528 553644673 /nfs/dbraw/zinc/64/46/73/553644673.db2.gz OFYGYDXLNATHBO-MRVPVSSYSA-N 0 1 526.312 1.067 50 0 KDAAMN CCOC(=O)C1=C(COC(=O)CNS(=O)(=O)c2c(F)cc(F)cc2Br)NC(=O)N[C@H]1C ZINC000072138529 553644659 /nfs/dbraw/zinc/64/46/59/553644659.db2.gz OFYGYDXLNATHBO-QMMMGPOBSA-N 0 1 526.312 1.067 50 0 KDAAMN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000085545908 553683486 /nfs/dbraw/zinc/68/34/86/553683486.db2.gz QSBGWDDCOJYQGY-KOQODJNWSA-N 0 1 774.920 1.187 50 0 aggregator,endogenous,in-man KDAAMN CN(C)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)CNS(=O)(=O)c2c(F)cccc2F)c1 ZINC000095566298 553704635 /nfs/dbraw/zinc/70/46/35/553704635.db2.gz YFYGWSCMDCTAKZ-UHFFFAOYSA-N 0 1 525.939 1.329 50 0 KDAAMN COc1cc(OCC(=O)NCCCN2CCN(CCCNC(=O)COc3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC ZINC000095862353 553714186 /nfs/dbraw/zinc/71/41/86/553714186.db2.gz AAQXZBZDCUADET-UHFFFAOYSA-N 0 1 648.754 1.826 50 0 KDAAMN Cn1c2nc(N3CCN(Cc4ccccc4)CC3)n(CCSc3nnnn3-c3ccccc3)c2c(=O)n(C)c1=O ZINC000096019868 553716891 /nfs/dbraw/zinc/71/68/91/553716891.db2.gz XIHFRYGVURIKQY-UHFFFAOYSA-N 0 1 558.672 1.524 50 0 KDAAMN CCOC(=O)Cn1c(CN2CCN(C(c3ccccc3)c3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000096901721 553757945 /nfs/dbraw/zinc/75/79/45/553757945.db2.gz RMTGWWXYZKUNDE-UHFFFAOYSA-N 0 1 530.629 1.904 50 0 KDAAMN Cn1c2nc(N3CCN(Cc4ccccc4)CC3)n(CCSc3nnnn3-c3ccccc3)c2c(=O)[nH]c1=O ZINC000097957499 553846290 /nfs/dbraw/zinc/84/62/90/553846290.db2.gz OKPJPBULGBLLEI-UHFFFAOYSA-N 0 1 544.645 1.514 50 0 KDAAMN COc1ccc(S(=O)(=O)N2CCN(C(=S)Nc3ccc(S(=O)(=O)Nc4ncccn4)cc3)CC2)cc1 ZINC000097960058 553868056 /nfs/dbraw/zinc/86/80/56/553868056.db2.gz TVGPZUIFJRRSJE-UHFFFAOYSA-N 0 1 548.672 1.989 50 0 KDAAMN NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000097972453 553967121 /nfs/dbraw/zinc/96/71/21/553967121.db2.gz XIJHWXXXIMEHKW-BPXGVECKSA-N 0 1 571.678 1.193 50 0 KDAAMN Cn1c2nc(N3CCN(Cc4ccccc4)CC3)n(CCCSc3nnnn3-c3ccccc3)c2c(=O)[nH]c1=O ZINC000097987808 554027303 /nfs/dbraw/zinc/02/73/03/554027303.db2.gz CFRIAEXRTHRLEB-UHFFFAOYSA-N 0 1 558.672 1.904 50 0 KDAAMN Cn1c2nc(N3CCN(Cc4ccccc4)CC3)n(C[C@H](O)COc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000097993330 554031171 /nfs/dbraw/zinc/03/11/71/554031171.db2.gz UDZROSMUVBPOGS-NRFANRHFSA-N 0 1 539.036 1.849 50 0 KDAAMN Cn1c2nc(N3CCN(Cc4ccccc4)CC3)n(C[C@@H](O)COc3ccc(Cl)cc3)c2c(=O)n(C)c1=O ZINC000097993331 554031266 /nfs/dbraw/zinc/03/12/66/554031266.db2.gz UDZROSMUVBPOGS-OAQYLSRUSA-N 0 1 539.036 1.849 50 0 KDAAMN CSCC[C@@H]1N[C@@]2(c3ccccc3N(CC(=O)N3CCOCC3)C2=O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000098007026 554062493 /nfs/dbraw/zinc/06/24/93/554062493.db2.gz VAQRAIRRIIFXAS-OSIQOQRZSA-N 0 1 534.638 1.618 50 0 KDAAMN COCCNC(=O)c1c[nH]c2ccc(S(=O)(=O)N(CCCN3CCOCC3)Cc3ccco3)cc2c1=O ZINC000098049780 554169114 /nfs/dbraw/zinc/16/91/14/554169114.db2.gz AYHGOYHWDXGVPN-UHFFFAOYSA-N 0 1 532.619 1.411 50 0 KDAAMN COc1ccc(C(c2c(O)nc3n(c2=O)CCS3)c2c(O)nc3n(c2=O)CCS3)c(OC)c1OC ZINC000100134006 554226128 /nfs/dbraw/zinc/22/61/28/554226128.db2.gz CWGREWVYIBMXMM-LBPRGKRZSA-N 0 1 518.573 1.629 50 0 KDAAMN 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Cc1nn(-c2ncnc3nc[nH]c32)c2c1[C@]1(CC(=O)N2)c2ccccc2N(CC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)C1=O ZINC000101363440 554743541 /nfs/dbraw/zinc/74/35/41/554743541.db2.gz QRJQNNVSPHQUOP-WZQKQDCOSA-N 0 1 575.611 1.117 50 0 KDAAMN Cc1nn(-c2ncnc3nc[nH]c32)c2c1[C@@]1(CC(=O)N2)c2ccccc2N(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)C1=O ZINC000101363441 554743488 /nfs/dbraw/zinc/74/34/88/554743488.db2.gz QRJQNNVSPHQUOP-QWXGXRTQSA-N 0 1 575.611 1.117 50 0 KDAAMN Cc1nn(-c2ncnc3nc[nH]c32)c2c1[C@]1(CC(=O)N2)c2ccccc2N(CC(=O)N(C)[C@H]2CCS(=O)(=O)C2)C1=O ZINC000101363444 554743483 /nfs/dbraw/zinc/74/34/83/554743483.db2.gz QRJQNNVSPHQUOP-HAWMADMCSA-N 0 1 575.611 1.117 50 0 KDAAMN CC(=O)Nc1nc2c(c(=O)[n-]1)N(C(=O)c1ccc[n+](Cc3ccccc3)c1)[C@@H]([C@@H](OC(C)=O)[C@H](C)OC(C)=O)CN2 ZINC000101552262 554796420 /nfs/dbraw/zinc/79/64/20/554796420.db2.gz ZJCHEBFBFOKHNK-IGUJJWBZSA-O 0 1 563.591 1.388 50 0 KDAAMN CC(=O)Nc1nc2c(c(=O)[n-]1)N(C(=O)c1ccc[n+](Cc3ccccc3)c1)[C@@H]([C@@H](OC(C)=O)[C@@H](C)OC(C)=O)CN2 ZINC000101552268 554796452 /nfs/dbraw/zinc/79/64/52/554796452.db2.gz ZJCHEBFBFOKHNK-OAEOJWKDSA-O 0 1 563.591 1.388 50 0 KDAAMN CC(C)C[C@H](NC(=O)COc1cc(O)c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)NCC(N)=O ZINC000102013656 1066395679 /nfs/dbraw/zinc/39/56/79/1066395679.db2.gz WUHOEYOFJCYKLD-SFHVURJKSA-N 0 1 539.541 1.448 50 0 KDAAMN CC(C)C[C@H](NC(=O)COc1cc([O-])c2c(c1)occ(-c1ccc3c(c1)OCCO3)c2=O)C(=O)NCC(N)=O ZINC000102013656 1066395665 /nfs/dbraw/zinc/39/56/65/1066395665.db2.gz WUHOEYOFJCYKLD-SFHVURJKSA-N 0 1 539.541 1.448 50 0 KDAAMN COC(=O)c1sccc1S(=O)(=O)N1CCN(CCOc2cccc(C[N@@H+](C)C[C@@H]3CCC(=O)N3)c2)CC1 ZINC000102648397 1066208843 /nfs/dbraw/zinc/20/88/43/1066208843.db2.gz HHIHDPVAGUCPTJ-FQEVSTJZSA-N 0 1 550.703 1.630 50 0 KDAAMN COC(=O)c1sccc1S(=O)(=O)N1CCN(CCOc2cccc(C[N@@H+](C)C[C@H]3CCC(=O)N3)c2)CC1 ZINC000102648399 1066208776 /nfs/dbraw/zinc/20/87/76/1066208776.db2.gz HHIHDPVAGUCPTJ-HXUWFJFHSA-N 0 1 550.703 1.630 50 0 KDAAMN O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCN1CCc2ccccc2C1 ZINC000102786223 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COC(=O)c1sc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(F)c(F)c2F)c(C(=O)OC)c1C ZINC000103070269 555251202 /nfs/dbraw/zinc/25/12/02/555251202.db2.gz OEBICNFTZKJDGB-UHFFFAOYSA-N 0 1 538.478 1.507 50 0 KDAAMN CCc1cccc(C)c1NC(=O)COC(=O)CNS(=O)(=O)c1sc(C(=O)OC)c(C)c1C(=O)OC ZINC000103070273 555251222 /nfs/dbraw/zinc/25/12/22/555251222.db2.gz RKVIOIHFHATDCB-UHFFFAOYSA-N 0 1 526.589 1.961 50 0 KDAAMN COC(=O)c1sc(S(=O)(=O)NCC(=O)OCC(=O)Nc2ccc(OC)cc2OC)c(C(=O)OC)c1C ZINC000103070275 555251173 /nfs/dbraw/zinc/25/11/73/555251173.db2.gz FXQYUAHEMZKSJW-UHFFFAOYSA-N 0 1 544.560 1.107 50 0 KDAAMN CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccs2)cc1 ZINC000103087213 555265817 /nfs/dbraw/zinc/26/58/17/555265817.db2.gz OUDTYPYHTZOXGN-HXUWFJFHSA-N 0 1 543.623 1.839 50 0 KDAAMN CN(C)S(=O)(=O)c1ccc(C(=O)NC(=O)COC(=O)[C@H](Cc2ccccc2)NC(=O)c2cccs2)cc1 ZINC000103087216 555265881 /nfs/dbraw/zinc/26/58/81/555265881.db2.gz OUDTYPYHTZOXGN-FQEVSTJZSA-N 0 1 543.623 1.839 50 0 KDAAMN 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CC(C)[C@H]1NC(=O)Cc2cccc(c2)OCCn2cc(nn2)CCN(C(=O)c2ccn[nH]2)CCNC(=O)[C@H](Cc2ccccc2)NC1=O ZINC000952864690 1066385430 /nfs/dbraw/zinc/38/54/30/1066385430.db2.gz OJGCCFASKYEUAG-IGYGKHONSA-N 0 1 655.760 1.306 50 0 KDAAMN COc1cccc2c1OCCCn1cc(nn1)CCN(C(=O)c1[nH]nnc1C)CCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952865225 1066387529 /nfs/dbraw/zinc/38/75/29/1066387529.db2.gz VLYYOOHCKMVGMH-DEOSSOPVSA-N 0 1 601.668 1.338 50 0 KDAAMN CC(C)(C)c1cc(CN2CCN3C(=O)[C@H](Cc4ccccc4)NC(=O)CCCn4cc(nn4)CNC(=O)[C@H]3C2)n[nH]1 ZINC000952865244 1066387735 /nfs/dbraw/zinc/38/77/35/1066387735.db2.gz OBXWIZWKJBGOSV-BJKOFHAPSA-N 0 1 561.691 1.149 50 0 KDAAMN COc1ccc2cc1OCC(=O)N[C@@H](C)C(=O)N(C)CCCCN(C(=O)c1cnc(C)[nH]1)CCCNC(=O)CC2 ZINC000952865414 1066388104 /nfs/dbraw/zinc/38/81/04/1066388104.db2.gz QERVTCOBRQGEQH-IBGZPJMESA-N 0 1 556.664 1.444 50 0 KDAAMN CCN1CCN(C(=O)[C@H]2Cc3ccc(cc3)OCC(=O)N[C@@H](CC(C)C)C(=O)N(CCOC)CC(=O)N2)CC1(C)C ZINC000952865463 1066388076 /nfs/dbraw/zinc/38/80/76/1066388076.db2.gz YSBWRBXOONCCGR-LOSJGSFVSA-N 0 1 573.735 1.055 50 0 KDAAMN COc1cccc2c1OCc1cn(nn1)[C@@H]1CN(C(=O)COCc3nc4ccc(F)cc4[nH]3)C[C@@H]1CC(=O)NCCN(C)C2=O ZINC000952865469 1066388036 /nfs/dbraw/zinc/38/80/36/1066388036.db2.gz YXZPOZINWJIOFF-MHECFPHRSA-N 0 1 620.642 1.689 50 0 KDAAMN CC(C)C[C@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)c2ccc(c(Cl)c2)OCCCn2cc(nn2)CCN(C(=O)c2cc(C3CC3)[nH]n2)CCNC1=O ZINC000952865491 1066388743 /nfs/dbraw/zinc/38/87/43/1066388743.db2.gz ZJBLZZLQVAQDDF-KJQJYJGISA-N 0 1 698.225 1.826 50 0 KDAAMN COc1cc2ccc1OCCn1cc(nn1)CCN(Cc1cc3c(cc1C)OCCO3)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](Cc1ccccc1)NC2=O ZINC000952865562 1066388815 /nfs/dbraw/zinc/38/88/15/1066388815.db2.gz RKBUPIYBUZKMIR-BTUWKKTJSA-N 0 1 741.846 1.827 50 0 KDAAMN O=C1CCCn2cc(nn2)CNC(=O)[C@H]2CN(CCCC3CCCC3)CCN2C(=O)[C@H](Cc2ccccc2)N1 ZINC000952865726 1066389613 /nfs/dbraw/zinc/38/96/13/1066389613.db2.gz RBKDSSXQCQZKEI-IZZNHLLZSA-N 0 1 535.693 1.899 50 0 KDAAMN CC(C)[C@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)N(C)Cc2nc3ccc(F)cc3[nH]2)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C1=O ZINC000952865875 1066390169 /nfs/dbraw/zinc/39/01/69/1066390169.db2.gz XCWLXSIZWDEOTH-MONROFALSA-N 0 1 649.724 1.417 50 0 KDAAMN COc1cccc2c1OCc1cn(nn1)[C@@H]1CN(Cc3ccccn3)C[C@@H]1CC(=O)NCCN(C)C2=O ZINC000952865912 1066390071 /nfs/dbraw/zinc/39/00/71/1066390071.db2.gz XNKJJDBZXJHSLQ-PGRDOPGGSA-N 0 1 505.579 1.526 50 0 KDAAMN CCN1CCN(C(=O)[C@@H]2Cc3ccc(cc3)OCC(=O)N[C@@H](CC(C)C)C(=O)N(CCOC)CC(=O)N2)CC1(C)C ZINC000952865964 1066390631 /nfs/dbraw/zinc/39/06/31/1066390631.db2.gz YSBWRBXOONCCGR-DQEYMECFSA-N 0 1 573.735 1.055 50 0 KDAAMN CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCC[N@H+]3CCCC[C@H]23)Cc2c3ccccc3[nH]c2SC[C@@H](C(=O)[O-])NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](C)NC1=O ZINC000952867587 1066391990 /nfs/dbraw/zinc/39/19/90/1066391990.db2.gz QMBGTMSQRHEURW-JKTTXGOJSA-N 0 1 755.939 1.036 50 0 KDAAMN O=C1N[C@H]2CN(C3CCN(C(=O)c4cccnc4)CC3)C[C@@H]2OCc2cn(nn2)CCCOc2cccc1c2 ZINC000952867758 1066392043 /nfs/dbraw/zinc/39/20/43/1066392043.db2.gz RICLKAIZFGQBNX-UIOOFZCWSA-N 0 1 531.617 1.760 50 0 KDAAMN O=C(c1cccc(F)c1O)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952868405 1066379344 /nfs/dbraw/zinc/37/93/44/1066379344.db2.gz NFUSTMFXHLFQLG-QHCPKHFHSA-N 0 1 534.592 1.835 50 0 KDAAMN COc1cccc(-c2cc(C(=O)N3C[C@@H]4C[C@H]3C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc3ccccc3)C(=O)NCc3cn4nn3)n[nH]2)c1 ZINC000952868438 1066379100 /nfs/dbraw/zinc/37/91/00/1066379100.db2.gz OPNAMSPNPHRHNY-JSBSXNFBSA-N 0 1 639.717 1.631 50 0 KDAAMN CCN1CC(=O)N[C@H]2CN(C(=O)CN3CCC(C(N)=O)CC3)CC[C@@H]2OCc2cccc(c2)Oc2cccc(c2)CC1=O ZINC000952971111 1066392352 /nfs/dbraw/zinc/39/23/52/1066392352.db2.gz MYOSJUMFKDTXQA-NSOVKSMOSA-N 0 1 591.709 1.683 50 0 KDAAMN Cn1ccnc1CC[N@H+]1C[C@@H]2NC(=O)CCNC(=O)c3cc(cc(C(=O)[O-])c3)Oc3cccc(c3)CO[C@H]2C1 ZINC000952974118 1066393281 /nfs/dbraw/zinc/39/32/81/1066393281.db2.gz LFJMWXPIGCFUIG-ZEQRLZLVSA-N 0 1 533.585 1.972 50 0 KDAAMN Cn1ccnc1CC[N@@H+]1C[C@@H]2NC(=O)CCNC(=O)c3cc(cc(C(=O)[O-])c3)Oc3cccc(c3)CO[C@H]2C1 ZINC000952974118 1066393270 /nfs/dbraw/zinc/39/32/70/1066393270.db2.gz LFJMWXPIGCFUIG-ZEQRLZLVSA-N 0 1 533.585 1.972 50 0 KDAAMN O=C(CCc1n[nH]c2c1CCCC2)N1CCC2(CC1)Cc1cn(nn1)CCCNC(=O)[C@H](Cc1ccccc1)NC2=O ZINC000952974213 1066392878 /nfs/dbraw/zinc/39/28/78/1066392878.db2.gz UAYFACHJVOEFET-MHZLTWQESA-N 0 1 572.714 1.912 50 0 KDAAMN Cc1[nH]nc(CCC(=O)N2CCC3(CC2)Cc2cn(nn2)CCCNC(=O)[C@H](Cc2ccccc2)NC3=O)c1C ZINC000952977002 1066393130 /nfs/dbraw/zinc/39/31/30/1066393130.db2.gz RMJWSDCUUFKJIW-VWLOTQADSA-N 0 1 546.676 1.650 50 0 KDAAMN