smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1[nH]cc([C@@H]2c3[nH+]c(N)[nH]c3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c[nH]2)[nH+]1 ZINC000003914233 561684417 /nfs/dbraw/zinc/68/44/17/561684417.db2.gz DMMLTRAQSJWUHT-OGTWGDGJSA-N 2 2 620.310 2.259 1 0 KEAFLP CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)C(C)(C)[NH3+] ZINC000003935756 561688482 /nfs/dbraw/zinc/68/84/82/561688482.db2.gz ICWPMXDQQGBJQA-FRXPANAUSA-N 2 2 625.774 2.213 1 0 KEAFLP CNC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)[C@@H](Cc1ccc2ccccc2c1)N(C)C(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)C(C)(C)[NH3+] ZINC000003935756 561688480 /nfs/dbraw/zinc/68/84/80/561688480.db2.gz ICWPMXDQQGBJQA-FRXPANAUSA-N 2 2 625.774 2.213 1 0 KEAFLP C[NH+]1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000003965093 561691387 /nfs/dbraw/zinc/69/13/87/561691387.db2.gz NHUURXLCGOCXHZ-UHFFFAOYSA-N 2 2 552.723 2.335 1 0 KEAFLP C[NH+]1CCC=C(c2nsnc2OCCOCCOCCOCCOc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000003965093 561691385 /nfs/dbraw/zinc/69/13/85/561691385.db2.gz NHUURXLCGOCXHZ-UHFFFAOYSA-N 2 2 552.723 2.335 1 0 KEAFLP [NH3+]CCc1c[nH]c2ccc(OCC[NH+]3CCN(C(=O)COc4ccc5[nH]cc(CC[NH3+])c5c4)CC3)cc12 ZINC000013604972 561721767 /nfs/dbraw/zinc/72/17/67/561721767.db2.gz GFOYUJCBRJCYDH-UHFFFAOYSA-N 3 2 504.635 2.254 1 0 KEAFLP COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@@H](C)C(=O)NCC[NH+]2CCOCC2)C(C)C)ccc1OC ZINC000014967553 561750089 /nfs/dbraw/zinc/75/00/89/561750089.db2.gz LUQYTWLZRBBVRC-DNZIZEQUSA-N 2 2 537.742 2.478 1 0 KEAFLP c1cc(C[N@H+]2CCCOCCOCCC[NH2+]CC2)ccc1C[NH+]1CCCOCCOCCC[NH2+]CC1 ZINC000022931048 561760233 /nfs/dbraw/zinc/76/02/33/561760233.db2.gz ITAZXRCDWWQTOH-UHFFFAOYSA-N 4 2 506.732 2.124 1 0 KEAFLP c1cc(C[N@@H+]2CCCOCCOCCC[NH2+]CC2)ccc1C[NH+]1CCCOCCOCCC[NH2+]CC1 ZINC000022931048 561760231 /nfs/dbraw/zinc/76/02/31/561760231.db2.gz ITAZXRCDWWQTOH-UHFFFAOYSA-N 4 2 506.732 2.124 1 0 KEAFLP COc1ccccc1OCC[NH+]1CCN(c2ccc(=O)n(CC[NH+]3CCN(c4ccccc4OC)CC3)n2)CC1 ZINC000026262598 561775734 /nfs/dbraw/zinc/77/57/34/561775734.db2.gz XMGBZJYDCDAABL-UHFFFAOYSA-N 2 2 548.688 2.284 1 0 KEAFLP CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]([NH3+])[C@@H](C)OCc1ccccc1 ZINC000026271271 561777374 /nfs/dbraw/zinc/77/73/74/561777374.db2.gz ZDNREZGMVZVUEL-XBTMSFKCSA-N 2 2 605.802 2.009 1 0 KEAFLP CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]([NH3+])[C@@H](C)OCc1ccccc1 ZINC000026271271 561777372 /nfs/dbraw/zinc/77/73/72/561777372.db2.gz ZDNREZGMVZVUEL-XBTMSFKCSA-N 2 2 605.802 2.009 1 0 KEAFLP CC(C)C[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCC[NH3+])N(C(=O)[C@@H]([NH3+])Cc2ccccc2)C1=O ZINC000026575785 561799592 /nfs/dbraw/zinc/79/95/92/561799592.db2.gz ACGOXSMUUAJMDA-GDWZEYGFSA-N 2 2 574.726 2.163 1 0 KEAFLP [NH3+]C1CCN(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1 ZINC000026673337 561812949 /nfs/dbraw/zinc/81/29/49/561812949.db2.gz FNWHVNIVEHHXBC-AFJKRBKMSA-N 2 2 737.968 2.254 1 0 KEAFLP [NH3+]C1CCN(S(=O)(=O)C[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CCc2ccccn2)CC1 ZINC000026673337 561812947 /nfs/dbraw/zinc/81/29/47/561812947.db2.gz FNWHVNIVEHHXBC-AFJKRBKMSA-N 2 2 737.968 2.254 1 0 KEAFLP CC[NH+](CC)CC[NH2+]CCc1c2c(nc3cc4c(cc31)OCCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC ZINC000026942618 561828146 /nfs/dbraw/zinc/82/81/46/561828146.db2.gz GHZNJPIUUXQKSM-SSEXGKCCSA-N 2 2 548.640 2.325 1 0 KEAFLP CC[NH+](CC)CC[NH2+]CCc1c2c(nc3cc4c(cc31)OCCO4)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC ZINC000026942626 561828151 /nfs/dbraw/zinc/82/81/51/561828151.db2.gz GHZNJPIUUXQKSM-PMERELPUSA-N 2 2 548.640 2.325 1 0 KEAFLP COc1ccc(C[C@H](NC(=O)C(C)(C)[NH3+])C(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1 ZINC000027086629 561836454 /nfs/dbraw/zinc/83/64/54/561836454.db2.gz UGXKCYZOKRDKII-VFFRCKCKSA-N 2 2 642.842 2.134 1 0 KEAFLP COc1ccc(C[C@H](NC(=O)C(C)(C)[NH3+])C(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1 ZINC000027086629 561836453 /nfs/dbraw/zinc/83/64/53/561836453.db2.gz UGXKCYZOKRDKII-VFFRCKCKSA-N 2 2 642.842 2.134 1 0 KEAFLP O=C(C[NH+]1CCC[C@@H](CO)C1)Nc1nc2cc3nc(NC(=O)C[N@@H+]4CCC[C@@H](CO)C4)sc3cc2s1 ZINC000027184436 561842317 /nfs/dbraw/zinc/84/23/17/561842317.db2.gz CJEDIZORBAQGRO-HZPDHXFCSA-N 2 2 532.692 2.192 1 0 KEAFLP O=C(C[NH+]1CCC[C@@H](CO)C1)Nc1nc2cc3nc(NC(=O)C[N@H+]4CCC[C@@H](CO)C4)sc3cc2s1 ZINC000027184436 561842316 /nfs/dbraw/zinc/84/23/16/561842316.db2.gz CJEDIZORBAQGRO-HZPDHXFCSA-N 2 2 532.692 2.192 1 0 KEAFLP O=C(C[NH+]1CCC[C@H](CO)C1)Nc1nc2cc3nc(NC(=O)C[N@H+]4CCC[C@@H](CO)C4)sc3cc2s1 ZINC000027184442 561842275 /nfs/dbraw/zinc/84/22/75/561842275.db2.gz CJEDIZORBAQGRO-IYBDPMFKSA-N 2 2 532.692 2.192 1 0 KEAFLP O=C(C[NH+]1CCC[C@H](CO)C1)Nc1nc2cc3nc(NC(=O)C[N@@H+]4CCC[C@@H](CO)C4)sc3cc2s1 ZINC000027184442 561842274 /nfs/dbraw/zinc/84/22/74/561842274.db2.gz CJEDIZORBAQGRO-IYBDPMFKSA-N 2 2 532.692 2.192 1 0 KEAFLP O=C(C[NH+]1CCC[C@@H](CO)C1)Nc1nc2cc3nc(NC(=O)C[N@@H+]4CCC[C@H](CO)C4)sc3cc2s1 ZINC000027184442 561842272 /nfs/dbraw/zinc/84/22/72/561842272.db2.gz CJEDIZORBAQGRO-IYBDPMFKSA-N 2 2 532.692 2.192 1 0 KEAFLP O=C(C[NH+]1CCC[C@@H](CO)C1)Nc1nc2cc3nc(NC(=O)C[N@H+]4CCC[C@H](CO)C4)sc3cc2s1 ZINC000027184442 561842270 /nfs/dbraw/zinc/84/22/70/561842270.db2.gz CJEDIZORBAQGRO-IYBDPMFKSA-N 2 2 532.692 2.192 1 0 KEAFLP CC(C)(C)NC(=O)[C@@H]1CCCC[N@H+]1C[C@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027194794 561844047 /nfs/dbraw/zinc/84/40/47/561844047.db2.gz XASVNPBDYWQQOB-AHTLAMKMSA-N 2 2 680.916 2.086 1 0 KEAFLP CC(C)(C)NC(=O)[C@@H]1CCCC[N@@H+]1C[C@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027194794 561844046 /nfs/dbraw/zinc/84/40/46/561844046.db2.gz XASVNPBDYWQQOB-AHTLAMKMSA-N 2 2 680.916 2.086 1 0 KEAFLP CC(C)(C)NC(=O)[C@@H]1CCCC[N@H+]1C[C@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027194803 561844038 /nfs/dbraw/zinc/84/40/38/561844038.db2.gz XASVNPBDYWQQOB-DIXBYRMBSA-N 2 2 680.916 2.086 1 0 KEAFLP CC(C)(C)NC(=O)[C@@H]1CCCC[N@@H+]1C[C@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027194803 561844037 /nfs/dbraw/zinc/84/40/37/561844037.db2.gz XASVNPBDYWQQOB-DIXBYRMBSA-N 2 2 680.916 2.086 1 0 KEAFLP CC(C)(C)NC(=O)[C@@H]1CCCC[N@H+]1C[C@@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027197784 561844691 /nfs/dbraw/zinc/84/46/91/561844691.db2.gz XASVNPBDYWQQOB-GCODSMQVSA-N 2 2 680.916 2.086 1 0 KEAFLP CC(C)(C)NC(=O)[C@@H]1CCCC[N@@H+]1C[C@@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027197784 561844690 /nfs/dbraw/zinc/84/46/90/561844690.db2.gz XASVNPBDYWQQOB-GCODSMQVSA-N 2 2 680.916 2.086 1 0 KEAFLP CC(C)(C)NC(=O)[C@@H]1CCCC[N@H+]1C[C@@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027197791 561844669 /nfs/dbraw/zinc/84/46/69/561844669.db2.gz XASVNPBDYWQQOB-RKHQAZKQSA-N 2 2 680.916 2.086 1 0 KEAFLP CC(C)(C)NC(=O)[C@@H]1CCCC[N@@H+]1C[C@@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027197791 561844668 /nfs/dbraw/zinc/84/46/68/561844668.db2.gz XASVNPBDYWQQOB-RKHQAZKQSA-N 2 2 680.916 2.086 1 0 KEAFLP CC(C)(C)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)C[N@H+]1C[C@@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027199746 561844956 /nfs/dbraw/zinc/84/49/56/561844956.db2.gz JWSUBFSSCJHLQP-WWZYFHTLSA-N 2 2 738.996 2.490 1 0 KEAFLP CC(C)(C)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)C[N@@H+]1C[C@@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027199746 561844955 /nfs/dbraw/zinc/84/49/55/561844955.db2.gz JWSUBFSSCJHLQP-WWZYFHTLSA-N 2 2 738.996 2.490 1 0 KEAFLP CC(C)(C)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)C[N@H+]1C[C@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027199754 561844903 /nfs/dbraw/zinc/84/49/03/561844903.db2.gz JWSUBFSSCJHLQP-VAYWGXDFSA-N 2 2 738.996 2.490 1 0 KEAFLP CC(C)(C)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)C[N@@H+]1C[C@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000027199754 561844901 /nfs/dbraw/zinc/84/49/01/561844901.db2.gz JWSUBFSSCJHLQP-VAYWGXDFSA-N 2 2 738.996 2.490 1 0 KEAFLP CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)NC[C@@H](O)C[N@@H+](C)[C@@H](CC2CCCCC2)C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000027202036 561845310 /nfs/dbraw/zinc/84/53/10/561845310.db2.gz RAXCJRXVBGOJSL-SUFWOTQWSA-N 2 2 674.953 2.322 1 0 KEAFLP CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)NC[C@@H](O)C[N@H+](C)[C@@H](CC2CCCCC2)C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000027202036 561845308 /nfs/dbraw/zinc/84/53/08/561845308.db2.gz RAXCJRXVBGOJSL-SUFWOTQWSA-N 2 2 674.953 2.322 1 0 KEAFLP CCNC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)NC[C@@H](O)C[N@@H+](C)[C@@H](CC2CCCCC2)C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000027202043 561845332 /nfs/dbraw/zinc/84/53/32/561845332.db2.gz RAXCJRXVBGOJSL-AZUPLVCYSA-N 2 2 674.953 2.322 1 0 KEAFLP CCNC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)NC[C@@H](O)C[N@H+](C)[C@@H](CC2CCCCC2)C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000027202043 561845331 /nfs/dbraw/zinc/84/53/31/561845331.db2.gz RAXCJRXVBGOJSL-AZUPLVCYSA-N 2 2 674.953 2.322 1 0 KEAFLP CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)NC[C@H](O)C[N@@H+](C)[C@@H](CC2CCCCC2)C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000027202049 561845296 /nfs/dbraw/zinc/84/52/96/561845296.db2.gz RAXCJRXVBGOJSL-LUJPHCLQSA-N 2 2 674.953 2.322 1 0 KEAFLP CCNC(=O)[C@@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)NC[C@H](O)C[N@H+](C)[C@@H](CC2CCCCC2)C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000027202049 561845295 /nfs/dbraw/zinc/84/52/95/561845295.db2.gz RAXCJRXVBGOJSL-LUJPHCLQSA-N 2 2 674.953 2.322 1 0 KEAFLP CCNC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)NC[C@H](O)C[N@@H+](C)[C@@H](CC2CCCCC2)C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000027202055 561845371 /nfs/dbraw/zinc/84/53/71/561845371.db2.gz RAXCJRXVBGOJSL-APIDWYLMSA-N 2 2 674.953 2.322 1 0 KEAFLP CCNC(=O)[C@H](NC(=O)Cc1ccccc1)[C@@H]1[NH2+][C@@H](C(=O)NC[C@H](O)C[N@H+](C)[C@@H](CC2CCCCC2)C(=O)NC(C)(C)C)C(C)(C)S1 ZINC000027202055 561845369 /nfs/dbraw/zinc/84/53/69/561845369.db2.gz RAXCJRXVBGOJSL-APIDWYLMSA-N 2 2 674.953 2.322 1 0 KEAFLP [NH3+]CCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NCCC1CCCCC1 ZINC000027211857 561847305 /nfs/dbraw/zinc/84/73/05/561847305.db2.gz FNQWIMXSMJZSMW-DQEYMECFSA-N 2 2 534.746 2.470 1 0 KEAFLP [NH3+]CCCCCCCCCCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NCCC1CCCCC1 ZINC000027211857 561847304 /nfs/dbraw/zinc/84/73/04/561847304.db2.gz FNQWIMXSMJZSMW-DQEYMECFSA-N 2 2 534.746 2.470 1 0 KEAFLP c1cc(CN2CCC[NH2+]Cc3cncc(n3)C[NH2+]CCC2)ccc1CN1CCC[NH2+]Cc2cncc(n2)C[NH2+]CCC1 ZINC000027311377 561850753 /nfs/dbraw/zinc/85/07/53/561850753.db2.gz TXAHPNSSLPJBPG-UHFFFAOYSA-N 4 2 572.806 2.217 1 0 KEAFLP C[NH+]1CCC=C(c2nsnc2OCCOCCOCCOCCOCCOCCOc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000027523041 561864742 /nfs/dbraw/zinc/86/47/42/561864742.db2.gz ZFPDBZINGWXASE-UHFFFAOYSA-N 2 2 640.829 2.368 1 0 KEAFLP C[NH+]1CCC=C(c2nsnc2OCCOCCOCCOCCOCCOCCOc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000027523041 561864741 /nfs/dbraw/zinc/86/47/41/561864741.db2.gz ZFPDBZINGWXASE-UHFFFAOYSA-N 2 2 640.829 2.368 1 0 KEAFLP C[NH+]1CCC=C(c2nsnc2OCCOCCOCCOc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000027523439 561864948 /nfs/dbraw/zinc/86/49/48/561864948.db2.gz MCESPGZRBMJQPC-UHFFFAOYSA-N 2 2 508.670 2.318 1 0 KEAFLP C[NH+]1CCC=C(c2nsnc2OCCOCCOCCOc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000027523439 561864946 /nfs/dbraw/zinc/86/49/46/561864946.db2.gz MCESPGZRBMJQPC-UHFFFAOYSA-N 2 2 508.670 2.318 1 0 KEAFLP C[NH+]1CCC=C(c2nsnc2OCCOCCOCCOCCOCCOc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000027523780 561865216 /nfs/dbraw/zinc/86/52/16/561865216.db2.gz AAECWYRBNLAANF-UHFFFAOYSA-N 2 2 596.776 2.352 1 0 KEAFLP C[NH+]1CCC=C(c2nsnc2OCCOCCOCCOCCOCCOc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000027523780 561865215 /nfs/dbraw/zinc/86/52/15/561865215.db2.gz AAECWYRBNLAANF-UHFFFAOYSA-N 2 2 596.776 2.352 1 0 KEAFLP COc1ccc(C[NH2+][C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@@H]([NH3+])Cc2ccccc2)cc1 ZINC000027554178 561868995 /nfs/dbraw/zinc/86/89/95/561868995.db2.gz JRBPBQXGCQTVHC-DQNAVNAOSA-N 2 2 572.710 2.418 1 0 KEAFLP [NH3+][C@@H](CO)C(=O)N1CCC(CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028000280 561894516 /nfs/dbraw/zinc/89/45/16/561894516.db2.gz OQRZKYCUWYOQMI-RPLLCQBOSA-N 2 2 526.081 2.016 1 0 KEAFLP [NH3+][C@@H](CO)C(=O)N1CCC(CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028000285 561894510 /nfs/dbraw/zinc/89/45/10/561894510.db2.gz OQRZKYCUWYOQMI-IGKIAQTJSA-N 2 2 526.081 2.016 1 0 KEAFLP C[NH+](C)CC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000028238391 561910093 /nfs/dbraw/zinc/91/00/93/561910093.db2.gz XJYIIKRQGIKYAZ-KRCBVYEFSA-N 2 2 669.868 2.457 1 0 KEAFLP C[NH+](C)CC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000028238391 561910091 /nfs/dbraw/zinc/91/00/91/561910091.db2.gz XJYIIKRQGIKYAZ-KRCBVYEFSA-N 2 2 669.868 2.457 1 0 KEAFLP COC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(OC)c(O)c(OC)c2)[NH2+]1 ZINC000028249460 561910867 /nfs/dbraw/zinc/91/08/67/561910867.db2.gz LVMUHYPBFVFOHU-ZRCGQRJVSA-N 2 2 510.591 2.281 1 0 KEAFLP COC(=O)[C@H](CCCC[NH3+])NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(OC)c(O)c(OC)c2)[NH2+]1 ZINC000028251912 561910974 /nfs/dbraw/zinc/91/09/74/561910974.db2.gz LVMUHYPBFVFOHU-SXWKCWPCSA-N 2 2 510.591 2.281 1 0 KEAFLP C[C@H]([NH3+])C(=O)N1CC[NH2+][C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)C1 ZINC000028352952 561915747 /nfs/dbraw/zinc/91/57/47/561915747.db2.gz XZKBSIVDFMHENZ-FDJWOJMMSA-N 2 2 614.807 2.104 1 0 KEAFLP [NH3+]CC[NH2+]Cc1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H]2Cc3ccccc3C[NH2+]2)CC1 ZINC000028380288 561919975 /nfs/dbraw/zinc/91/99/75/561919975.db2.gz XIQYNRJWSQZLRE-FQLXRVMXSA-N 3 2 575.157 2.479 1 0 KEAFLP O=C(C[C@@H]1C[N@@H+](Cc2ccco2)CCN1c1ccnc(-n2cc[nH+]c2)n1)NCc1ccc2c(c1)OCO2 ZINC000028604272 561940570 /nfs/dbraw/zinc/94/05/70/561940570.db2.gz ZARLWMXTKBWNAF-HXUWFJFHSA-N 2 2 501.547 2.381 1 0 KEAFLP O=C(C[C@@H]1C[N@H+](Cc2ccco2)CCN1c1ccnc(-n2cc[nH+]c2)n1)NCc1ccc2c(c1)OCO2 ZINC000028604272 561940568 /nfs/dbraw/zinc/94/05/68/561940568.db2.gz ZARLWMXTKBWNAF-HXUWFJFHSA-N 2 2 501.547 2.381 1 0 KEAFLP O=C(C[C@H]1C[N@@H+](Cc2ccco2)CCN1c1ccnc(-n2cc[nH+]c2)n1)NCc1ccc2c(c1)OCO2 ZINC000028604273 561940580 /nfs/dbraw/zinc/94/05/80/561940580.db2.gz ZARLWMXTKBWNAF-FQEVSTJZSA-N 2 2 501.547 2.381 1 0 KEAFLP O=C(C[C@H]1C[N@H+](Cc2ccco2)CCN1c1ccnc(-n2cc[nH+]c2)n1)NCc1ccc2c(c1)OCO2 ZINC000028604273 561940578 /nfs/dbraw/zinc/94/05/78/561940578.db2.gz ZARLWMXTKBWNAF-FQEVSTJZSA-N 2 2 501.547 2.381 1 0 KEAFLP C[NH2+]C[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@@H](Cc2cccc(C(F)(F)F)c2)[NH2+]CCOc2ccccc2CCCNC1=O ZINC000028823453 561968202 /nfs/dbraw/zinc/96/82/02/561968202.db2.gz UQUFTFPWPQCIJD-RMTZWNOUSA-N 2 2 591.675 2.193 1 0 KEAFLP CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)[NH2+]CCOc2ccccc2CCCNC(=O)[C@H](C[NH+](C)C)NC1=O ZINC000028823454 561968267 /nfs/dbraw/zinc/96/82/67/561968267.db2.gz SISNPNGRBBSGJD-CMTIAEDTSA-N 2 2 572.150 2.169 1 0 KEAFLP CC(C)[C@H]1NC(=O)[C@@H](Cc2ccc(Cl)cc2)[NH2+]CCOc2ccccc2CCCNC(=O)[C@H](C[NH+](C)C)NC1=O ZINC000028823455 561968226 /nfs/dbraw/zinc/96/82/26/561968226.db2.gz UMMNOBJLIVPCET-CMTIAEDTSA-N 2 2 572.150 2.169 1 0 KEAFLP CC(C)[C@H]1NC(=O)[C@@H](Cc2cccc(Cl)c2)[NH2+]CCOc2ccccc2CCCNC(=O)[C@H](CCC(N)=[NH2+])NC1=O ZINC000028823466 561968196 /nfs/dbraw/zinc/96/81/96/561968196.db2.gz GJZLNEWHDCNOLF-CLCZQPDDSA-N 2 2 585.149 2.324 1 0 KEAFLP COc1cc(CC(=O)N(C)[C@H](C[NH+]2CCCC2)c2ccccc2)c(S(=O)(=O)N2CC[NH+](C)CC2)cc1OC ZINC000029043024 561991811 /nfs/dbraw/zinc/99/18/11/561991811.db2.gz IHVHGNZAYFNZSU-XMMPIXPASA-N 2 2 544.718 2.478 1 0 KEAFLP CC(C)C[N@H+]1C[C@@](O)(CNC(=O)[C@H]2[NH2+][C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C[C@H]1C(=O)NC(C)(C)C ZINC000029254496 562011473 /nfs/dbraw/zinc/01/14/73/562011473.db2.gz DASABZXLSQEQGR-CBAARDCESA-N 2 2 694.943 2.332 1 0 KEAFLP CC(C)C[N@@H+]1C[C@@](O)(CNC(=O)[C@H]2[NH2+][C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C[C@H]1C(=O)NC(C)(C)C ZINC000029254496 562011472 /nfs/dbraw/zinc/01/14/72/562011472.db2.gz DASABZXLSQEQGR-CBAARDCESA-N 2 2 694.943 2.332 1 0 KEAFLP CC(C)C[N@H+]1C[C@](O)(CNC(=O)[C@H]2[NH2+][C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C[C@H]1C(=O)NC(C)(C)C ZINC000029254504 562011458 /nfs/dbraw/zinc/01/14/58/562011458.db2.gz DASABZXLSQEQGR-JYEQWQGUSA-N 2 2 694.943 2.332 1 0 KEAFLP CC(C)C[N@@H+]1C[C@](O)(CNC(=O)[C@H]2[NH2+][C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C[C@H]1C(=O)NC(C)(C)C ZINC000029254504 562011457 /nfs/dbraw/zinc/01/14/57/562011457.db2.gz DASABZXLSQEQGR-JYEQWQGUSA-N 2 2 694.943 2.332 1 0 KEAFLP CC(C)C[N@H+]1C[C@@](O)(CNC(=O)[C@@H]2[NH2+][C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C[C@H]1C(=O)NC(C)(C)C ZINC000029311919 562012120 /nfs/dbraw/zinc/01/21/20/562012120.db2.gz DASABZXLSQEQGR-YLBMZPECSA-N 2 2 694.943 2.332 1 0 KEAFLP CC(C)C[N@@H+]1C[C@@](O)(CNC(=O)[C@@H]2[NH2+][C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C[C@H]1C(=O)NC(C)(C)C ZINC000029311919 562012118 /nfs/dbraw/zinc/01/21/18/562012118.db2.gz DASABZXLSQEQGR-YLBMZPECSA-N 2 2 694.943 2.332 1 0 KEAFLP CC(C)C[N@H+]1C[C@](O)(CNC(=O)[C@@H]2[NH2+][C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C[C@H]1C(=O)NC(C)(C)C ZINC000029311926 562012091 /nfs/dbraw/zinc/01/20/91/562012091.db2.gz DASABZXLSQEQGR-XKXPXTJTSA-N 2 2 694.943 2.332 1 0 KEAFLP CC(C)C[N@@H+]1C[C@](O)(CNC(=O)[C@@H]2[NH2+][C@@H]([C@H](NC(=O)Cc3ccccc3)C(=O)NCc3ccccc3)SC2(C)C)C[C@H]1C(=O)NC(C)(C)C ZINC000029311926 562012088 /nfs/dbraw/zinc/01/20/88/562012088.db2.gz DASABZXLSQEQGR-XKXPXTJTSA-N 2 2 694.943 2.332 1 0 KEAFLP CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)C[NH2+]C(C)C ZINC000029391466 562017429 /nfs/dbraw/zinc/01/74/29/562017429.db2.gz ZTSJCQCBMQJXEW-KEVKATSASA-N 2 2 572.751 2.463 1 0 KEAFLP CC(C)C[C@@H](NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@H](O)C[NH2+]C(C)C ZINC000029391466 562017428 /nfs/dbraw/zinc/01/74/28/562017428.db2.gz ZTSJCQCBMQJXEW-KEVKATSASA-N 2 2 572.751 2.463 1 0 KEAFLP CC1(C)NC(=[NH2+])NC(=[NH2+])N1c1ccc(OCCCCOc2ccc(N3C(=[NH2+])NC(=[NH2+])NC3(C)C)cc2)cc1 ZINC000029464395 562023671 /nfs/dbraw/zinc/02/36/71/562023671.db2.gz CKXIFYDCQBJWHU-UHFFFAOYSA-N 4 2 520.642 2.296 1 0 KEAFLP Cc1ccc(N2C(=N)NC(=[NH2+])NC2(C)C)cc1NC(=O)Nc1cc(N2C(=N)NC(=[NH2+])NC2(C)C)ccc1C ZINC000029465656 562024287 /nfs/dbraw/zinc/02/42/87/562024287.db2.gz UDWVJRCDXYUTES-UHFFFAOYSA-N 2 2 518.630 2.318 1 0 KEAFLP Cc1ccc(NC(=O)Nc2ccc(C)c(N3C(=N)NC(=[NH2+])NC3(C)C)c2)cc1N1C(=N)NC(=[NH2+])NC1(C)C ZINC000029466746 562024453 /nfs/dbraw/zinc/02/44/53/562024453.db2.gz FIAHERHYWQMOPW-UHFFFAOYSA-N 2 2 518.630 2.318 1 0 KEAFLP CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1 ZINC000029551216 562031050 /nfs/dbraw/zinc/03/10/50/562031050.db2.gz YYFIOZFPUHACEI-XLIKFSOKSA-N 2 2 539.721 2.375 1 0 KEAFLP CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1 ZINC000029551216 562031048 /nfs/dbraw/zinc/03/10/48/562031048.db2.gz YYFIOZFPUHACEI-XLIKFSOKSA-N 2 2 539.721 2.375 1 0 KEAFLP COc1ccc2ncc(Cl)c(CC[N@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000035822049 562045373 /nfs/dbraw/zinc/04/53/73/562045373.db2.gz LSSGHDHHRGHIFQ-IFXJQAMLSA-N 2 2 515.039 2.356 1 0 KEAFLP COc1ccc2ncc(Cl)c(CC[N@@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000035822049 562045371 /nfs/dbraw/zinc/04/53/71/562045371.db2.gz LSSGHDHHRGHIFQ-IFXJQAMLSA-N 2 2 515.039 2.356 1 0 KEAFLP COC[C@]1(C(=O)N2CCN(c3cc(C(F)(F)F)cc[nH+]3)CC2)CC[C@@H]([NH2+][C@H]2CCOC[C@H]2OC)C1 ZINC000035985762 562046053 /nfs/dbraw/zinc/04/60/53/562046053.db2.gz LEKDUFRGDHBSPX-AWWSKVOZSA-N 2 2 500.562 2.328 1 0 KEAFLP CC(C)NC(=O)NCc1ccc[nH+]c1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CC[NH3+])CC1 ZINC000036284731 562053392 /nfs/dbraw/zinc/05/33/92/562053392.db2.gz VWDTWVISHQXUJG-JOCHJYFZSA-N 2 2 564.518 2.321 1 0 KEAFLP CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@@H](CCSC(=O)C[NH3+])SC(=O)C[NH3+] ZINC000036757838 562061333 /nfs/dbraw/zinc/06/13/33/562061333.db2.gz DXTVDLQHHFQIOS-VQTJNVASSA-N 2 2 584.786 2.174 1 0 KEAFLP CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@@H](CCSC(=O)C[NH3+])SC(=O)C[NH3+] ZINC000036757839 562061390 /nfs/dbraw/zinc/06/13/90/562061390.db2.gz DXTVDLQHHFQIOS-PMACEKPBSA-N 2 2 584.786 2.174 1 0 KEAFLP CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@H](CCSC(=O)C[NH3+])SC(=O)C[NH3+] ZINC000036757840 562061379 /nfs/dbraw/zinc/06/13/79/562061379.db2.gz DXTVDLQHHFQIOS-WOJBJXKFSA-N 2 2 584.786 2.174 1 0 KEAFLP CN(CCOc1ccc(C[C@@H]2SC(=O)NC2=O)cc1)C(=O)CCCC[C@H](CCSC(=O)C[NH3+])SC(=O)C[NH3+] ZINC000036757841 562061353 /nfs/dbraw/zinc/06/13/53/562061353.db2.gz DXTVDLQHHFQIOS-UXHICEINSA-N 2 2 584.786 2.174 1 0 KEAFLP COc1cccc(CN(C(=O)C2CC2)[C@@H]2C[C@H](C(=O)N3CC[NH2+]CC3)[N@@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000040404260 562074821 /nfs/dbraw/zinc/07/48/21/562074821.db2.gz SGJUACHBLJMCQR-ILBGXUMGSA-N 2 2 520.630 2.237 1 0 KEAFLP COc1cccc(CN(C(=O)C2CC2)[C@@H]2C[C@H](C(=O)N3CC[NH2+]CC3)[N@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000040404260 562074819 /nfs/dbraw/zinc/07/48/19/562074819.db2.gz SGJUACHBLJMCQR-ILBGXUMGSA-N 2 2 520.630 2.237 1 0 KEAFLP COc1cccc(CN(C(=O)C2CC2)[C@H]2C[C@H](C(=O)N3CC[NH2+]CC3)[N@@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000040404264 562074864 /nfs/dbraw/zinc/07/48/64/562074864.db2.gz SGJUACHBLJMCQR-UKILVPOCSA-N 2 2 520.630 2.237 1 0 KEAFLP COc1cccc(CN(C(=O)C2CC2)[C@H]2C[C@H](C(=O)N3CC[NH2+]CC3)[N@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000040404264 562074863 /nfs/dbraw/zinc/07/48/63/562074863.db2.gz SGJUACHBLJMCQR-UKILVPOCSA-N 2 2 520.630 2.237 1 0 KEAFLP COc1cccc(CN(C(=O)C2CC2)[C@@H]2C[C@@H](C(=O)N3CC[NH2+]CC3)[N@@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000040404267 562074838 /nfs/dbraw/zinc/07/48/38/562074838.db2.gz SGJUACHBLJMCQR-NOZRDPDXSA-N 2 2 520.630 2.237 1 0 KEAFLP COc1cccc(CN(C(=O)C2CC2)[C@@H]2C[C@@H](C(=O)N3CC[NH2+]CC3)[N@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000040404267 562074836 /nfs/dbraw/zinc/07/48/36/562074836.db2.gz SGJUACHBLJMCQR-NOZRDPDXSA-N 2 2 520.630 2.237 1 0 KEAFLP COc1cccc(CN(C(=O)C2CC2)[C@H]2C[C@@H](C(=O)N3CC[NH2+]CC3)[N@@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000040404271 562074800 /nfs/dbraw/zinc/07/48/00/562074800.db2.gz SGJUACHBLJMCQR-ZCYQVOJMSA-N 2 2 520.630 2.237 1 0 KEAFLP COc1cccc(CN(C(=O)C2CC2)[C@H]2C[C@@H](C(=O)N3CC[NH2+]CC3)[N@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000040404271 562074798 /nfs/dbraw/zinc/07/47/98/562074798.db2.gz SGJUACHBLJMCQR-ZCYQVOJMSA-N 2 2 520.630 2.237 1 0 KEAFLP COc1cccc(CN(C(=O)C(C)C)[C@@H]2C[C@H](C(=O)N3CC[NH2+]CC3)[N@@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000040899404 562083268 /nfs/dbraw/zinc/08/32/68/562083268.db2.gz DYLVDWNJOKFGCZ-ILBGXUMGSA-N 2 2 522.646 2.483 1 0 KEAFLP COc1cccc(CN(C(=O)C(C)C)[C@@H]2C[C@H](C(=O)N3CC[NH2+]CC3)[N@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000040899404 562083266 /nfs/dbraw/zinc/08/32/66/562083266.db2.gz DYLVDWNJOKFGCZ-ILBGXUMGSA-N 2 2 522.646 2.483 1 0 KEAFLP COc1cccc(CN(C(=O)C(C)C)[C@H]2C[C@H](C(=O)N3CC[NH2+]CC3)[N@@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000040899407 562083305 /nfs/dbraw/zinc/08/33/05/562083305.db2.gz DYLVDWNJOKFGCZ-UKILVPOCSA-N 2 2 522.646 2.483 1 0 KEAFLP COc1cccc(CN(C(=O)C(C)C)[C@H]2C[C@H](C(=O)N3CC[NH2+]CC3)[N@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000040899407 562083302 /nfs/dbraw/zinc/08/33/02/562083302.db2.gz DYLVDWNJOKFGCZ-UKILVPOCSA-N 2 2 522.646 2.483 1 0 KEAFLP COc1cccc(CN(C(=O)C(C)C)[C@@H]2C[C@@H](C(=O)N3CC[NH2+]CC3)[N@@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000040899410 562083345 /nfs/dbraw/zinc/08/33/45/562083345.db2.gz DYLVDWNJOKFGCZ-NOZRDPDXSA-N 2 2 522.646 2.483 1 0 KEAFLP COc1cccc(CN(C(=O)C(C)C)[C@@H]2C[C@@H](C(=O)N3CC[NH2+]CC3)[N@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000040899410 562083344 /nfs/dbraw/zinc/08/33/44/562083344.db2.gz DYLVDWNJOKFGCZ-NOZRDPDXSA-N 2 2 522.646 2.483 1 0 KEAFLP COc1cccc(CN(C(=O)C(C)C)[C@H]2C[C@@H](C(=O)N3CC[NH2+]CC3)[N@@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000040899413 562083341 /nfs/dbraw/zinc/08/33/41/562083341.db2.gz DYLVDWNJOKFGCZ-ZCYQVOJMSA-N 2 2 522.646 2.483 1 0 KEAFLP COc1cccc(CN(C(=O)C(C)C)[C@H]2C[C@@H](C(=O)N3CC[NH2+]CC3)[N@H+](Cc3ccc4c(c3)OCO4)C2)c1 ZINC000040899413 562083340 /nfs/dbraw/zinc/08/33/40/562083340.db2.gz DYLVDWNJOKFGCZ-ZCYQVOJMSA-N 2 2 522.646 2.483 1 0 KEAFLP CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCN(c3cc(C(F)(F)F)cc[nH+]3)CC2)(C(C)(C)O)C1 ZINC000043103481 562645951 /nfs/dbraw/zinc/64/59/51/562645951.db2.gz FOBLRIRQRSDRIM-ZBNTXBBCSA-N 2 2 514.589 2.452 1 0 KEAFLP Nc1[nH]cc([C@H]2c3[nH+]c(N)[nH]c3C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]2CNC(=O)c2cc(Br)c[nH]2)[nH+]1 ZINC000044359788 562655519 /nfs/dbraw/zinc/65/55/19/562655519.db2.gz DMMLTRAQSJWUHT-KSYCPYKJSA-N 2 2 620.310 2.259 1 0 KEAFLP NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2cccc(-c3ccc(N)[nH+]c3)c2)C(=O)N2CCC(CC[NH3+])CC2)c1 ZINC000044387035 562656031 /nfs/dbraw/zinc/65/60/31/562656031.db2.gz YXXOMQLSCCTIBA-VWLOTQADSA-N 3 2 549.701 2.092 1 0 KEAFLP Clc1ccc2c(NCCNc3nc(NCCN4CCOCC4)nc(N4CCOCC4)[nH+]3)cc[nH+]c2c1 ZINC000045352225 562661739 /nfs/dbraw/zinc/66/17/39/562661739.db2.gz UGNLHMJBEOIHDH-UHFFFAOYSA-N 2 2 514.034 2.178 1 0 KEAFLP COc1ccc2[nH+]ccc(N3CCC[N@@H+](CCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1 ZINC000049639227 562667731 /nfs/dbraw/zinc/66/77/31/562667731.db2.gz RNLIGCPSGHYTTO-UHFFFAOYSA-N 2 2 528.660 2.173 1 0 KEAFLP COc1ccc2[nH+]ccc(N3CCC[N@H+](CCNS(=O)(=O)c4ccc5c(c4)NC(=O)CS5)CC3)c2n1 ZINC000049639227 562667730 /nfs/dbraw/zinc/66/77/30/562667730.db2.gz RNLIGCPSGHYTTO-UHFFFAOYSA-N 2 2 528.660 2.173 1 0 KEAFLP CC(C)(CNc1nc(Nc2cccc(N)c2)nc(NCCO)[nH+]1)CNc1nc(Nc2cccc(N)c2)nc(NCCO)[nH+]1 ZINC000049678673 562668599 /nfs/dbraw/zinc/66/85/99/562668599.db2.gz CTVHGIAXUZMDEX-UHFFFAOYSA-N 2 2 590.697 2.067 1 0 KEAFLP CC(C)c1[nH]cc(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc2ccccc2)[nH+]1 ZINC000049694737 562669701 /nfs/dbraw/zinc/66/97/01/562669701.db2.gz BQWXUSJDQZSRRC-SFTDATJTSA-N 2 2 542.685 2.033 1 0 KEAFLP CC(C)c1[nH]c(C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc2ccccc2)c[nH+]1 ZINC000049694737 562669700 /nfs/dbraw/zinc/66/97/00/562669700.db2.gz BQWXUSJDQZSRRC-SFTDATJTSA-N 2 2 542.685 2.033 1 0 KEAFLP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH]c(C23CC4CC(CC(C4)C2)C3)[nH+]1)NC(=O)OC(C)(C)C ZINC000049695601 562670796 /nfs/dbraw/zinc/67/07/96/562670796.db2.gz UXIRHDUWVQXKSI-HSGDIIJBSA-N 2 2 559.712 2.234 1 0 KEAFLP COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@H](Cc1c[nH+]c(C23CC4CC(CC(C4)C2)C3)[nH]1)NC(=O)OC(C)(C)C ZINC000049695601 562670795 /nfs/dbraw/zinc/67/07/95/562670795.db2.gz UXIRHDUWVQXKSI-HSGDIIJBSA-N 2 2 559.712 2.234 1 0 KEAFLP CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c(C(C)(C)C)[nH+]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000049708504 562670948 /nfs/dbraw/zinc/67/09/48/562670948.db2.gz NBCRXWCBEFPJAR-SFTDATJTSA-N 2 2 556.712 2.207 1 0 KEAFLP CC(C)(C)OC(=O)N[C@@H](Cc1c[nH+]c(C(C)(C)C)[nH]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000049708504 562670947 /nfs/dbraw/zinc/67/09/47/562670947.db2.gz NBCRXWCBEFPJAR-SFTDATJTSA-N 2 2 556.712 2.207 1 0 KEAFLP CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c(C2CCC2)[nH+]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000049709729 562671408 /nfs/dbraw/zinc/67/14/08/562671408.db2.gz VJNBJCNUNWJXQS-VXKWHMMOSA-N 2 2 554.696 2.177 1 0 KEAFLP CC(C)(C)OC(=O)N[C@@H](Cc1c[nH+]c(C2CCC2)[nH]1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc1ccccc1 ZINC000049709729 562671407 /nfs/dbraw/zinc/67/14/07/562671407.db2.gz VJNBJCNUNWJXQS-VXKWHMMOSA-N 2 2 554.696 2.177 1 0 KEAFLP [NH2+]=C1NC(=[NH2+])N(OCCCCCCON2C(=[NH2+])NC(=[NH2+])N[C@@H]2/C=C/c2ccccc2)[C@H](/C=C/c2ccccc2)N1 ZINC000049746329 562674398 /nfs/dbraw/zinc/67/43/98/562674398.db2.gz GKMZEVUPPXQNSS-GIJISPAGSA-N 4 2 544.664 2.379 1 0 KEAFLP CC(C)(C)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)C[N@H+]1C[C@@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000049877939 562690356 /nfs/dbraw/zinc/69/03/56/562690356.db2.gz JWSUBFSSCJHLQP-OAURHUTGSA-N 2 2 738.996 2.490 1 0 KEAFLP CC(C)(C)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)C[N@@H+]1C[C@@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000049877939 562690355 /nfs/dbraw/zinc/69/03/55/562690355.db2.gz JWSUBFSSCJHLQP-OAURHUTGSA-N 2 2 738.996 2.490 1 0 KEAFLP CC(C)(C)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)C[N@H+]1C[C@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000049877944 562690389 /nfs/dbraw/zinc/69/03/89/562690389.db2.gz JWSUBFSSCJHLQP-JERTWXJISA-N 2 2 738.996 2.490 1 0 KEAFLP CC(C)(C)NC(=O)[C@@H]1C[C@@H](OC(C)(C)C)C[N@@H+]1C[C@H](O)CNC(=O)[C@@H]1[NH2+][C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C ZINC000049877944 562690388 /nfs/dbraw/zinc/69/03/88/562690388.db2.gz JWSUBFSSCJHLQP-JERTWXJISA-N 2 2 738.996 2.490 1 0 KEAFLP Cn1c2ccccc2c2nnc(Sc3nc(NCCC[NH+]4CCOCC4)nc(NCCC[NH+]4CCOCC4)n3)nc21 ZINC000052955952 562695935 /nfs/dbraw/zinc/69/59/35/562695935.db2.gz IYPSYFKFFAXEJG-UHFFFAOYSA-N 2 2 579.735 2.121 1 0 KEAFLP COc1cc2c(cc1OCCC[NH+]1CCOCC1)nc(N1CCC[N@@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058569076 562699548 /nfs/dbraw/zinc/69/95/48/562699548.db2.gz WUGAIKUDKBPNMJ-UHFFFAOYSA-N 3 2 527.714 2.388 1 0 KEAFLP COc1cc2c(cc1OCCC[NH+]1CCOCC1)nc(N1CCC[N@H+](C)CC1)nc2NC1CC[NH+](C)CC1 ZINC000058569076 562699547 /nfs/dbraw/zinc/69/95/47/562699547.db2.gz WUGAIKUDKBPNMJ-UHFFFAOYSA-N 3 2 527.714 2.388 1 0 KEAFLP CC[NH2+][C@@H]1CN(c2nc(Nc3nc(SC)cc(-c4cc(OC)c(OC)c(OC)c4)n3)nc(N3CCO[C@H]([NH2+]CC)C3)n2)CCO1 ZINC000058581790 562699859 /nfs/dbraw/zinc/69/98/59/562699859.db2.gz GWQBLLMEXHVBBQ-GOTSBHOMSA-N 2 2 642.787 2.364 1 0 KEAFLP CC[NH2+][C@@H]1CN(c2nc(Nc3nc(SC)cc(-c4ccc(OC)c(OC)c4)n3)nc(N3CCO[C@H]([NH2+]CC)C3)n2)CCO1 ZINC000058590622 562700342 /nfs/dbraw/zinc/70/03/42/562700342.db2.gz CTFVKSUPXZTCPH-GOTSBHOMSA-N 2 2 612.761 2.356 1 0 KEAFLP CC[NH2+][C@H]1CN(c2nc(Nc3nc(SC)cc(-c4ccc(OC)c(OC)c4)n3)nc(N3CCO[C@H]([NH2+]CC)C3)n2)CCO1 ZINC000064373127 562704856 /nfs/dbraw/zinc/70/48/56/562704856.db2.gz CTFVKSUPXZTCPH-ZRZAMGCNSA-N 2 2 612.761 2.356 1 0 KEAFLP CC(C)(c1ccc(OC[C@H](O)C[NH+]2CCOCC2)cc1)c1ccc(OC[C@H](O)C[NH+]2CCOCC2)cc1 ZINC000064513038 562706342 /nfs/dbraw/zinc/70/63/42/562706342.db2.gz GEOBBRQUNBTYOO-CLJLJLNGSA-N 2 2 514.663 2.156 1 0 KEAFLP CC(C)(c1ccc(OC[C@H](O)C[NH+]2CCOCC2)cc1)c1ccc(OC[C@@H](O)C[NH+]2CCOCC2)cc1 ZINC000064513040 562706333 /nfs/dbraw/zinc/70/63/33/562706333.db2.gz GEOBBRQUNBTYOO-WMPKNSHKSA-N 2 2 514.663 2.156 1 0 KEAFLP CC(C)(c1ccc(OC[C@@H](O)C[NH+]2CCOCC2)cc1)c1ccc(OC[C@@H](O)C[NH+]2CCOCC2)cc1 ZINC000064513041 562706319 /nfs/dbraw/zinc/70/63/19/562706319.db2.gz GEOBBRQUNBTYOO-UIOOFZCWSA-N 2 2 514.663 2.156 1 0 KEAFLP COCCCOc1cc(C[N@@H+](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC ZINC000070631612 562716490 /nfs/dbraw/zinc/71/64/90/562716490.db2.gz GKGIFKZUIBKKDS-HJOGWXRNSA-N 2 2 552.757 2.299 1 0 KEAFLP COCCCOc1cc(C[N@H+](C[C@H]([NH3+])[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC ZINC000070631612 562716489 /nfs/dbraw/zinc/71/64/89/562716489.db2.gz GKGIFKZUIBKKDS-HJOGWXRNSA-N 2 2 552.757 2.299 1 0 KEAFLP Cc1cccc(C)c1S(=O)(=O)NC[C@@H](O)C[N@H+]1CCC[C@@]2(CCN(c3[nH+]cnc(N)c3C3CC3)C2)C1 ZINC000071317399 562718191 /nfs/dbraw/zinc/71/81/91/562718191.db2.gz PFGJICLHMSNKCO-QFQXNSOFSA-N 2 2 514.696 2.185 1 0 KEAFLP Cc1cccc(C)c1S(=O)(=O)NC[C@@H](O)C[N@@H+]1CCC[C@@]2(CCN(c3[nH+]cnc(N)c3C3CC3)C2)C1 ZINC000071317399 562718190 /nfs/dbraw/zinc/71/81/90/562718190.db2.gz PFGJICLHMSNKCO-QFQXNSOFSA-N 2 2 514.696 2.185 1 0 KEAFLP Cc1cccc(C)c1S(=O)(=O)NC[C@@H](O)C[N@H+]1CCC[C@@]2(CCN(c3nc[nH+]c(N)c3C3CC3)C2)C1 ZINC000071317399 562718189 /nfs/dbraw/zinc/71/81/89/562718189.db2.gz PFGJICLHMSNKCO-QFQXNSOFSA-N 2 2 514.696 2.185 1 0 KEAFLP Cc1cccc(C)c1S(=O)(=O)NC[C@@H](O)C[N@@H+]1CCC[C@@]2(CCN(c3nc[nH+]c(N)c3C3CC3)C2)C1 ZINC000071317399 562718188 /nfs/dbraw/zinc/71/81/88/562718188.db2.gz PFGJICLHMSNKCO-QFQXNSOFSA-N 2 2 514.696 2.185 1 0 KEAFLP Nc1nc[nH+]c(N2CC[C@]3(C2)CCC[N@@H+](C[C@H](O)CNS(=O)(=O)c2ccccc2Cl)C3)c1C1CC1 ZINC000071318168 562718436 /nfs/dbraw/zinc/71/84/36/562718436.db2.gz DPDNOIBTWOGNOR-HOYKHHGWSA-N 2 2 521.087 2.221 1 0 KEAFLP Nc1nc[nH+]c(N2CC[C@]3(C2)CCC[N@H+](C[C@H](O)CNS(=O)(=O)c2ccccc2Cl)C3)c1C1CC1 ZINC000071318168 562718435 /nfs/dbraw/zinc/71/84/35/562718435.db2.gz DPDNOIBTWOGNOR-HOYKHHGWSA-N 2 2 521.087 2.221 1 0 KEAFLP Nc1[nH+]cnc(N2CC[C@]3(C2)CCC[N@@H+](C[C@H](O)CNS(=O)(=O)c2ccccc2Cl)C3)c1C1CC1 ZINC000071318168 562718434 /nfs/dbraw/zinc/71/84/34/562718434.db2.gz DPDNOIBTWOGNOR-HOYKHHGWSA-N 2 2 521.087 2.221 1 0 KEAFLP Nc1[nH+]cnc(N2CC[C@]3(C2)CCC[N@H+](C[C@H](O)CNS(=O)(=O)c2ccccc2Cl)C3)c1C1CC1 ZINC000071318168 562718433 /nfs/dbraw/zinc/71/84/33/562718433.db2.gz DPDNOIBTWOGNOR-HOYKHHGWSA-N 2 2 521.087 2.221 1 0 KEAFLP Nc1nc[nH+]c(N2CC[C@]3(C2)CCC[N@@H+](C[C@H](O)CNS(=O)(=O)c2ccccc2Br)C3)c1C1CC1 ZINC000071318537 562718557 /nfs/dbraw/zinc/71/85/57/562718557.db2.gz OMRQMUWXHMJUBD-HOYKHHGWSA-N 2 2 565.538 2.330 1 0 KEAFLP Nc1nc[nH+]c(N2CC[C@]3(C2)CCC[N@H+](C[C@H](O)CNS(=O)(=O)c2ccccc2Br)C3)c1C1CC1 ZINC000071318537 562718556 /nfs/dbraw/zinc/71/85/56/562718556.db2.gz OMRQMUWXHMJUBD-HOYKHHGWSA-N 2 2 565.538 2.330 1 0 KEAFLP Nc1[nH+]cnc(N2CC[C@]3(C2)CCC[N@@H+](C[C@H](O)CNS(=O)(=O)c2ccccc2Br)C3)c1C1CC1 ZINC000071318537 562718555 /nfs/dbraw/zinc/71/85/55/562718555.db2.gz OMRQMUWXHMJUBD-HOYKHHGWSA-N 2 2 565.538 2.330 1 0 KEAFLP Nc1[nH+]cnc(N2CC[C@]3(C2)CCC[N@H+](C[C@H](O)CNS(=O)(=O)c2ccccc2Br)C3)c1C1CC1 ZINC000071318537 562718554 /nfs/dbraw/zinc/71/85/54/562718554.db2.gz OMRQMUWXHMJUBD-HOYKHHGWSA-N 2 2 565.538 2.330 1 0 KEAFLP Cc1ccc(S(=O)(=O)NC[C@@H](O)C[N@H+]2CCC[C@@]3(CCN(c4[nH+]cnc(N)c4C4CC4)C3)C2)c(C)c1 ZINC000071319232 562718727 /nfs/dbraw/zinc/71/87/27/562718727.db2.gz ZSHIEONBZRBQOM-QFQXNSOFSA-N 2 2 514.696 2.185 1 0 KEAFLP Cc1ccc(S(=O)(=O)NC[C@@H](O)C[N@@H+]2CCC[C@@]3(CCN(c4[nH+]cnc(N)c4C4CC4)C3)C2)c(C)c1 ZINC000071319232 562718726 /nfs/dbraw/zinc/71/87/26/562718726.db2.gz ZSHIEONBZRBQOM-QFQXNSOFSA-N 2 2 514.696 2.185 1 0 KEAFLP Cc1ccc(S(=O)(=O)NC[C@@H](O)C[N@H+]2CCC[C@@]3(CCN(c4nc[nH+]c(N)c4C4CC4)C3)C2)c(C)c1 ZINC000071319232 562718725 /nfs/dbraw/zinc/71/87/25/562718725.db2.gz ZSHIEONBZRBQOM-QFQXNSOFSA-N 2 2 514.696 2.185 1 0 KEAFLP Cc1ccc(S(=O)(=O)NC[C@@H](O)C[N@@H+]2CCC[C@@]3(CCN(c4nc[nH+]c(N)c4C4CC4)C3)C2)c(C)c1 ZINC000071319232 562718724 /nfs/dbraw/zinc/71/87/24/562718724.db2.gz ZSHIEONBZRBQOM-QFQXNSOFSA-N 2 2 514.696 2.185 1 0 KEAFLP Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](O)C[N@H+]1CCC[C@@]2(CCN(c3[nH+]cnc(N)c3C3CC3)C2)C1 ZINC000071329626 562718910 /nfs/dbraw/zinc/71/89/10/562718910.db2.gz HEZMJSCHVVUMNQ-CJFMBICVSA-N 2 2 518.659 2.015 1 0 KEAFLP Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](O)C[N@@H+]1CCC[C@@]2(CCN(c3[nH+]cnc(N)c3C3CC3)C2)C1 ZINC000071329626 562718909 /nfs/dbraw/zinc/71/89/09/562718909.db2.gz HEZMJSCHVVUMNQ-CJFMBICVSA-N 2 2 518.659 2.015 1 0 KEAFLP Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](O)C[N@H+]1CCC[C@@]2(CCN(c3nc[nH+]c(N)c3C3CC3)C2)C1 ZINC000071329626 562718908 /nfs/dbraw/zinc/71/89/08/562718908.db2.gz HEZMJSCHVVUMNQ-CJFMBICVSA-N 2 2 518.659 2.015 1 0 KEAFLP Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](O)C[N@@H+]1CCC[C@@]2(CCN(c3nc[nH+]c(N)c3C3CC3)C2)C1 ZINC000071329626 562718907 /nfs/dbraw/zinc/71/89/07/562718907.db2.gz HEZMJSCHVVUMNQ-CJFMBICVSA-N 2 2 518.659 2.015 1 0 KEAFLP [NH3+][C@@H](Cc1c[nH+]c[nH]1)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c3ccccc23)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000072116649 562723155 /nfs/dbraw/zinc/72/31/55/562723155.db2.gz GMHKZIMGAIGPKD-PFBJBMPXSA-N 2 2 580.693 2.035 1 0 KEAFLP [NH3+][C@@H](Cc1ccc(Cl)cc1)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c[nH+]2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000072116828 562723246 /nfs/dbraw/zinc/72/32/46/562723246.db2.gz QJKCHHJCLJVHPV-CYXNTTPDSA-N 2 2 576.101 2.207 1 0 KEAFLP [NH3+][C@@H](Cc1ccc(Cl)cc1)C(=O)N1C[C@@H](C(=O)NCCc2c[nH+]c[nH]2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000072116828 562723245 /nfs/dbraw/zinc/72/32/45/562723245.db2.gz QJKCHHJCLJVHPV-CYXNTTPDSA-N 2 2 576.101 2.207 1 0 KEAFLP [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](C(=O)NCCc2c[nH]c[nH+]2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000072119953 562723902 /nfs/dbraw/zinc/72/39/02/562723902.db2.gz UHVQXPLXVUMDCZ-PFBJBMPXSA-N 2 2 580.693 2.035 1 0 KEAFLP [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N1C[C@@H](C(=O)NCCc2c[nH+]c[nH]2)[C@H](C(=O)NCCc2c[nH]c3ccccc23)C1 ZINC000072119953 562723901 /nfs/dbraw/zinc/72/39/01/562723901.db2.gz UHVQXPLXVUMDCZ-PFBJBMPXSA-N 2 2 580.693 2.035 1 0 KEAFLP CC[NH2+][C@H]1CN(c2nc(Nc3nc(SC)cc(-c4cc(OC)c(OC)c(OC)c4)n3)nc(N3CCO[C@H]([NH2+]CC)C3)n2)CCO1 ZINC000072129306 562726393 /nfs/dbraw/zinc/72/63/93/562726393.db2.gz GWQBLLMEXHVBBQ-ZRZAMGCNSA-N 2 2 642.787 2.364 1 0 KEAFLP C[NH+](C)CCC[NH2+]CC(=O)N(CCc1ccc(Cl)cc1)CC(=O)N(CCc1ccc(Cl)cc1)CC(N)=O ZINC000073200057 562736066 /nfs/dbraw/zinc/73/60/66/562736066.db2.gz GJBCEXSFCZKCGG-UHFFFAOYSA-N 2 2 550.531 2.462 1 0 KEAFLP CCc1c2nc(-c3cc(S(=O)(=O)N4CC[NH+](CC)CC4)cnc3OCC(C)C)[nH]c(=O)c2nn1CCC[NH+](C)C ZINC000082149202 562739678 /nfs/dbraw/zinc/73/96/78/562739678.db2.gz MQVGFNWZZYYIDF-UHFFFAOYSA-N 2 2 574.752 2.057 1 0 KEAFLP CC(C)CNC(=O)[C@](O)(C[NH3+])C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000084462617 562743193 /nfs/dbraw/zinc/74/31/93/562743193.db2.gz LWGNWBAQJGRCGM-QTFZJSDKSA-N 2 2 713.921 2.241 1 0 KEAFLP CC(C)CNC(=O)[C@](O)(C[NH3+])C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000084462617 562743192 /nfs/dbraw/zinc/74/31/92/562743192.db2.gz LWGNWBAQJGRCGM-QTFZJSDKSA-N 2 2 713.921 2.241 1 0 KEAFLP C/C=C(\CCO)C(=O)OC(C)(C)[C@]1(Cc2cc(N)[nH+]cc2CC(=O)N2CC(C[NH2+]C)C2)Cc2cc3cc(CCCO)c(=O)oc3cc2O1 ZINC000085594621 565151825 /nfs/dbraw/zinc/15/18/25/565151825.db2.gz GBEGGMDNTMJOBE-JKLJIXICSA-N 2 2 662.784 2.482 1 0 biogenic,in-vitro KEAFLP C[NH2+]CC(=O)O[C@H](C[C@H](OC(C)=O)[C@H](CCCO)CC[C@H](C)O)C1(Cc2ccc(O)c(OC)c2)CC[NH2+]CC1 ZINC000085596789 560063242 /nfs/dbraw/zinc/06/32/42/560063242.db2.gz UNBXNQXCPOINBW-FDBNHUNCSA-N 2 2 552.709 2.316 1 0 biogenic,in-vitro KEAFLP CC[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(O[C@@H]2CC[NH2+][C@H](C[NH2+]C)C2)c1)OC(C)=O)CNC(=[NH2+])NC ZINC000085628231 560068743 /nfs/dbraw/zinc/06/87/43/560068743.db2.gz SUVYMHUPKYQHQE-HSQNVRHTSA-N 3 2 535.730 2.276 1 0 biogenic,in-vitro KEAFLP Cc1cc(Nc2nc(Sc3ccc(NC(=O)C[N@H+]4CC[C@@H](C(=O)NCC[NH+]5CCOCC5)C4)cc3)nn3cccc23)n[nH]1 ZINC000095552840 562760804 /nfs/dbraw/zinc/76/08/04/562760804.db2.gz UVNLAMSMBMXIJB-OAQYLSRUSA-N 2 2 604.741 2.364 1 0 KEAFLP Cc1cc(Nc2nc(Sc3ccc(NC(=O)C[N@@H+]4CC[C@@H](C(=O)NCC[NH+]5CCOCC5)C4)cc3)nn3cccc23)n[nH]1 ZINC000095552840 562760803 /nfs/dbraw/zinc/76/08/03/562760803.db2.gz UVNLAMSMBMXIJB-OAQYLSRUSA-N 2 2 604.741 2.364 1 0 KEAFLP Cc1nccc2sc(-c3c(C)[nH+]c(NCC[NH+](C)C)nc3N[C@@H]3C[C@H](C(C)(C)O)[C@@H](O)[C@H]3O)nc21 ZINC000095557514 562762154 /nfs/dbraw/zinc/76/21/54/562762154.db2.gz UAJNXFZQIUBTOV-BWMZKYQQSA-N 2 2 501.657 2.032 1 0 KEAFLP CC(C)CNC(=O)[C@@](O)(C[NH3+])C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000095561261 562763351 /nfs/dbraw/zinc/76/33/51/562763351.db2.gz LWGNWBAQJGRCGM-HQAVLPSESA-N 2 2 713.921 2.241 1 0 KEAFLP CC(C)CNC(=O)[C@@](O)(C[NH3+])C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000095561261 562763350 /nfs/dbraw/zinc/76/33/50/562763350.db2.gz LWGNWBAQJGRCGM-HQAVLPSESA-N 2 2 713.921 2.241 1 0 KEAFLP CC(C)[C@H]([NH2+]CC(=O)c1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCCCCNC(N)=[NH2+] ZINC000095590329 562775202 /nfs/dbraw/zinc/77/52/02/562775202.db2.gz HXINISOMLWGIRS-BDYUSTAISA-N 3 2 551.736 2.144 1 0 KEAFLP NC(=[NH2+])NCCCCNC(=O)[C@H](CCCC[NH3+])NC(=O)[C@H](Cc1ccc(O)cc1)[NH2+]CC(=O)c1ccc(-c2ccccc2)cc1 ZINC000095591374 562775593 /nfs/dbraw/zinc/77/55/93/562775593.db2.gz XSDGLCKNIKSIDU-KYJUHHDHSA-N 3 2 615.779 2.436 1 0 KEAFLP NC(=[NH2+])c1cccc(C[C@@H](NS(=O)(=O)c2cccc(-c3ccc(N)[nH+]c3)c2)C(=O)N2CCC(CC[NH3+])CC2)c1 ZINC000096175783 562792007 /nfs/dbraw/zinc/79/20/07/562792007.db2.gz YXXOMQLSCCTIBA-RUZDIDTESA-N 3 2 549.701 2.092 1 0 KEAFLP C[NH+]1Cc2ccccc2C[C@H]1C(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000096913977 562800701 /nfs/dbraw/zinc/80/07/01/562800701.db2.gz XCUYKLZEIGGVOF-DVUDJPSXSA-N 2 2 515.654 2.498 1 0 KEAFLP C[NH+]1Cc2ccccc2C[C@H]1C(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000096913977 562800700 /nfs/dbraw/zinc/80/07/00/562800700.db2.gz XCUYKLZEIGGVOF-DVUDJPSXSA-N 2 2 515.654 2.498 1 0 KEAFLP C[N@H+]1Cc2ccccc2C[C@H]1C(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5 ZINC000096913977 562800699 /nfs/dbraw/zinc/80/06/99/562800699.db2.gz XCUYKLZEIGGVOF-DVUDJPSXSA-N 2 2 515.654 2.498 1 0 KEAFLP C[N@@H+]1Cc2ccccc2C[C@H]1C(=O)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH+]3CC2CC2)[C@H]1O5 ZINC000096913977 562800698 /nfs/dbraw/zinc/80/06/98/562800698.db2.gz XCUYKLZEIGGVOF-DVUDJPSXSA-N 2 2 515.654 2.498 1 0 KEAFLP C[C@@H]1C[N@@H+](Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(=O)c(=O)c1NCCN1CC[NH2+]CC1 ZINC000101127133 562809305 /nfs/dbraw/zinc/80/93/05/562809305.db2.gz NJIUIOIOXNZKIA-HXUWFJFHSA-N 2 2 599.107 2.248 1 0 KEAFLP C[C@@H]1C[N@H+](Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(=O)c(=O)c1NCCN1CC[NH2+]CC1 ZINC000101127133 562809304 /nfs/dbraw/zinc/80/93/04/562809304.db2.gz NJIUIOIOXNZKIA-HXUWFJFHSA-N 2 2 599.107 2.248 1 0 KEAFLP C[C@@H]1C[N@@H+](Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCC[NH3+])c(=O)c1=O ZINC000101127153 562809327 /nfs/dbraw/zinc/80/93/27/562809327.db2.gz UJKOQKDKEVRFHE-MRXNPFEDSA-N 2 2 530.000 2.301 1 0 KEAFLP C[C@@H]1C[N@H+](Cc2ccc(F)cc2)CCN1C(=O)COc1ccc(Cl)cc1Nc1c(NCC[NH3+])c(=O)c1=O ZINC000101127153 562809326 /nfs/dbraw/zinc/80/93/26/562809326.db2.gz UJKOQKDKEVRFHE-MRXNPFEDSA-N 2 2 530.000 2.301 1 0 KEAFLP CC1=C[C@H](c2ccccc2)[NH+]=C(Nn2c(=O)c3cc4c(cc3c2=O)c(=O)n(NC2=[NH+][C@H](c3ccccc3)C=C(C)N2)c4=O)N1 ZINC000101880752 562812315 /nfs/dbraw/zinc/81/23/15/562812315.db2.gz QZSICLBIOVCSBK-WMPKNSHKSA-N 2 2 586.612 2.208 1 0 KEAFLP CC1=C[C@@H](c2ccccc2)[NH+]=C(Nn2c(=O)c3cc4c(cc3c2=O)c(=O)n(NC2=[NH+][C@H](c3ccccc3)C=C(C)N2)c4=O)N1 ZINC000101880756 562812352 /nfs/dbraw/zinc/81/23/52/562812352.db2.gz QZSICLBIOVCSBK-UIOOFZCWSA-N 2 2 586.612 2.208 1 0 KEAFLP CC1=C[C@H](c2ccccc2)[NH+]=C(Nn2c(=O)c3cc4c(cc3c2=O)c(=O)n(NC2=[NH+][C@@H](c3ccccc3)C=C(C)N2)c4=O)N1 ZINC000101880761 562812331 /nfs/dbraw/zinc/81/23/31/562812331.db2.gz QZSICLBIOVCSBK-CLJLJLNGSA-N 2 2 586.612 2.208 1 0 KEAFLP CC(C)(C)c1ccc(-c2[nH]c(C[C@H]([NH3+])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc3ccccc3)c[nH+]2)cc1 ZINC000103297970 562824743 /nfs/dbraw/zinc/82/47/43/562824743.db2.gz XDSSOYNBZPHJKC-ZEQRLZLVSA-N 3 2 532.693 2.308 1 0 KEAFLP C[NH+]1CCC([N@H+]2CCC[C@H](n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)C2)CC1 ZINC000112943449 562826036 /nfs/dbraw/zinc/82/60/36/562826036.db2.gz JGMSAJQEYJEURV-FQEVSTJZSA-N 2 2 513.664 2.041 1 0 KEAFLP C[NH+]1CCC([N@@H+]2CCC[C@H](n3nc(C(=O)N4CCOCC4)c4c3-c3ccccc3S(=O)(=O)C4)C2)CC1 ZINC000112943449 562826035 /nfs/dbraw/zinc/82/60/35/562826035.db2.gz JGMSAJQEYJEURV-FQEVSTJZSA-N 2 2 513.664 2.041 1 0 KEAFLP CNC(=O)c1ccc(CNc2nc(NCCN3CC[NH+](C)CC3)nc(N3CCc4cc(OC)c(OC)cc4C3)[nH+]2)cc1 ZINC000141098963 562833484 /nfs/dbraw/zinc/83/34/84/562833484.db2.gz MXXSSNCJCUEFQM-UHFFFAOYSA-N 2 2 575.718 2.083 1 0 KEAFLP CCc1nn2c(nc(C)cc2C)c1Cc1ccc(/C=C/C[NH+]2CCN(C(=O)[C@H]3[NH2+]CC[C@H]3O)CC2)cc1 ZINC000144116156 562835788 /nfs/dbraw/zinc/83/57/88/562835788.db2.gz CUTDZNGHWQIQSY-RDKRQUCRSA-N 2 2 502.663 2.380 1 0 KEAFLP C[NH+]1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OC[C@@H](O)C[NH+]6CCOCC6)ccn5)n4)ccc3[nH]2)CC1 ZINC000145298039 562837020 /nfs/dbraw/zinc/83/70/20/562837020.db2.gz RZHHVQJDOVRYCL-QHCPKHFHSA-N 2 2 572.670 2.223 1 0 KEAFLP C[NH+]1CCN(C(=O)c2cc3cc(Nc4nccc(-c5cc(OC[C@H](O)C[NH+]6CCOCC6)ccn5)n4)ccc3[nH]2)CC1 ZINC000145298246 562836993 /nfs/dbraw/zinc/83/69/93/562836993.db2.gz RZHHVQJDOVRYCL-HSZRJFAPSA-N 2 2 572.670 2.223 1 0 KEAFLP CC[NH2+][C@H]1CN(c2nc(Nc3nc(SC)cc(-c4cc(OC)c(OC)c(OC)c4)n3)nc(N3CCO[C@@H]([NH2+]CC)C3)n2)CCO1 ZINC000169356949 562863881 /nfs/dbraw/zinc/86/38/81/562863881.db2.gz GWQBLLMEXHVBBQ-DHIUTWEWSA-N 2 2 642.787 2.364 1 0 KEAFLP CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5 ZINC000221211275 562878856 /nfs/dbraw/zinc/87/88/56/562878856.db2.gz RIFJSRCAHFYBAU-WNOCNRGZSA-N 3 2 533.673 2.026 1 0 KEAFLP CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H]([NH3+])Cc1c[nH+]c[nH]1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1CC1CC1)[C@H]2O5 ZINC000221211275 562878855 /nfs/dbraw/zinc/87/88/55/562878855.db2.gz RIFJSRCAHFYBAU-WNOCNRGZSA-N 3 2 533.673 2.026 1 0 KEAFLP CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(C)=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5 ZINC000221226004 562878894 /nfs/dbraw/zinc/87/88/94/562878894.db2.gz DJAYBEDVSUFFSP-QPMNZMNPSA-N 2 2 575.710 2.203 1 0 KEAFLP CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(C)=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1CC1CC1)[C@H]2O5 ZINC000221226004 562878893 /nfs/dbraw/zinc/87/88/93/562878893.db2.gz DJAYBEDVSUFFSP-QPMNZMNPSA-N 2 2 575.710 2.203 1 0 KEAFLP CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(C)=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5 ZINC000221226004 562878892 /nfs/dbraw/zinc/87/88/92/562878892.db2.gz DJAYBEDVSUFFSP-QPMNZMNPSA-N 2 2 575.710 2.203 1 0 KEAFLP CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(C)=O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1CC1CC1)[C@H]2O5 ZINC000221226004 562878891 /nfs/dbraw/zinc/87/88/91/562878891.db2.gz DJAYBEDVSUFFSP-QPMNZMNPSA-N 2 2 575.710 2.203 1 0 KEAFLP C[NH2+][C@H](CNCC(=O)N(C)CCN(C)[C@H](C[NH2+][C@H](C[NH3+])CC(C)C)Cc1ccccc1)Cc1ccc(O)cc1 ZINC000299828260 562884398 /nfs/dbraw/zinc/88/43/98/562884398.db2.gz HVVQAODTNPSZIV-AWCRTANDSA-N 3 2 540.797 2.077 1 0 KEAFLP COc1c(NC(=O)C(=O)c2ccc(OCC[NH+]3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(=O)(=O)CCC[NH2+]C(CO)(CO)CO ZINC000653729298 562909368 /nfs/dbraw/zinc/90/93/68/562909368.db2.gz FCLNIIIXXITBCL-UHFFFAOYSA-N 2 2 730.881 2.115 1 0 KEAFLP CC(C)Cc1nn(C)c(=O)c2c1cn(Cc1ccc(NCCCCCNC(=O)[C@@H]([NH3+])CCC(N)=O)[nH+]c1)c2SCCCO ZINC000653858599 562915861 /nfs/dbraw/zinc/91/58/61/562915861.db2.gz CRGCFNZOCHFAGP-QHCPKHFHSA-N 2 2 614.817 2.143 1 0 KEAFLP COc1cc(-c2nn(CC[NH+]3CCC([NH+](C)C)CC3)c3nc[nH+]c(N)c23)ccc1CC(=O)N1CCCC1 ZINC000653887167 562917050 /nfs/dbraw/zinc/91/70/50/562917050.db2.gz ZGTDUWFAUIUOJO-UHFFFAOYSA-N 3 2 506.655 2.275 1 0 KEAFLP COc1cc(-c2nn(CC[NH+]3CCC([NH+](C)C)CC3)c3ncnc(N)c23)ccc1CC(=O)N1CCCC1 ZINC000653887167 562917049 /nfs/dbraw/zinc/91/70/49/562917049.db2.gz ZGTDUWFAUIUOJO-UHFFFAOYSA-N 2 2 506.655 2.275 1 0 KEAFLP COc1ccc(-c2cc3c(=O)n(CC(=O)NCCC[NH+]4CCC([NH+]5CCCCC5)CC4)nc(C)n3n2)cc1 ZINC000009728005 561709211 /nfs/dbraw/zinc/70/92/11/561709211.db2.gz FKZFFDBDALLXPR-UHFFFAOYSA-N 2 2 521.666 2.332 3 0 KEAFLP Cc1cc(C)cc(SCc2noc(C(=O)NCCC[NH+]3CCOCC3)c2C(=O)NCCC[NH+]2CCOCC2)c1 ZINC000017544996 561755750 /nfs/dbraw/zinc/75/57/50/561755750.db2.gz CTOKIWZDPSBFEK-UHFFFAOYSA-N 2 2 559.733 2.488 3 0 KEAFLP O=C(NCCC[NH+]1CCOCC1)c1onc(CSc2ccc(F)c(F)c2)c1C(=O)NCCC[NH+]1CCOCC1 ZINC000059889184 562702450 /nfs/dbraw/zinc/70/24/50/562702450.db2.gz GSUUUKFJTNDDDV-UHFFFAOYSA-N 2 2 567.659 2.149 3 0 KEAFLP