smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CC[NH+]1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)NCCCCC[NH2+]C[C@H](O)c1ccc([O-])c2[nH]c(=O)ccc12 ZINC000003940090 561689140 /nfs/dbraw/zinc/68/91/40/561689140.db2.gz FUIVIZCFQUCDAW-XIFFEERXSA-N 1 3 655.796 4.913 1 0 KJAFHO COc1ccc(C(=O)NCC2CC[NH+](C3CCNCC3)CC2)cc1OCCc1ccc(Cl)cc1Cl ZINC000013643465 561722405 /nfs/dbraw/zinc/72/24/05/561722405.db2.gz WVPKJUIQXLMIID-UHFFFAOYSA-N 1 3 520.501 4.817 1 0 KJAFHO C[NH+]1CCC2(COc3ccc(NC(=O)NCCN4CCC(c5c[nH]c6cc(F)ccc65)CC4)cc32)CC1 ZINC000013806253 561731358 /nfs/dbraw/zinc/73/13/58/561731358.db2.gz HCDXKCGDMXPSKS-UHFFFAOYSA-N 1 3 505.638 4.664 1 0 KJAFHO COc1ccc2c(c1)CC[C@@H](CN1CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)[C@H]2O ZINC000019360479 561758391 /nfs/dbraw/zinc/75/83/91/561758391.db2.gz WOFBLHFZYVLHCQ-SETSBSEESA-N 1 3 522.636 4.993 1 0 KJAFHO COc1ccc2c(c1)CC[C@H](CN1CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)[C@@H]2O ZINC000019362471 561758382 /nfs/dbraw/zinc/75/83/82/561758382.db2.gz WOFBLHFZYVLHCQ-RNAHPLFWSA-N 1 3 522.636 4.993 1 0 KJAFHO COc1ccc2c(c1)CC[C@H](CN1CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)[C@H]2O ZINC000019365467 561758340 /nfs/dbraw/zinc/75/83/40/561758340.db2.gz WOFBLHFZYVLHCQ-FYBSXPHGSA-N 1 3 522.636 4.993 1 0 KJAFHO COc1ccc2c(c1)CC[C@@H](CN1CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC1)[C@@H]2O ZINC000019365468 561758336 /nfs/dbraw/zinc/75/83/36/561758336.db2.gz WOFBLHFZYVLHCQ-QCDSWUKFSA-N 1 3 522.636 4.993 1 0 KJAFHO CC[NH+](CC)C[C@H](c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@@H]2NCc3ccccc32)CC1 ZINC000022452801 561759480 /nfs/dbraw/zinc/75/94/80/561759480.db2.gz AITZMTQUXXOZQF-WIHCDAFUSA-N 1 3 620.213 4.968 1 0 KJAFHO CC[NH+](CC)C[C@@H](c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@@H]2NCc3ccccc32)CC1 ZINC000023249193 561761499 /nfs/dbraw/zinc/76/14/99/561761499.db2.gz AITZMTQUXXOZQF-DSPMFFIESA-N 1 3 620.213 4.968 1 0 KJAFHO CC[NH+](CC)C[C@H](c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@H]2NCc3ccccc32)CC1 ZINC000023249194 561761427 /nfs/dbraw/zinc/76/14/27/561761427.db2.gz AITZMTQUXXOZQF-WRVRXEDSSA-N 1 3 620.213 4.968 1 0 KJAFHO CC[NH+](CC)C[C@@H](c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C[C@H]2NCc3ccccc32)CC1 ZINC000023249195 561761369 /nfs/dbraw/zinc/76/13/69/561761369.db2.gz AITZMTQUXXOZQF-SLGZMBILSA-N 1 3 620.213 4.968 1 0 KJAFHO c1ccc(-c2c(-c3ccc(OCCN4CCCC4)cc3)oc3nccc(NCCN4CC[NH2+]CC4)c32)cc1 ZINC000023359509 561762201 /nfs/dbraw/zinc/76/22/01/561762201.db2.gz JPVQIIJQJZQGID-UHFFFAOYSA-N 1 3 511.670 4.954 1 0 KJAFHO NC[C@H]1N=C(c2ccccc2)c2cc(N(Cc3ccccc3)Cc3ccccc3)ccc2N(CCC[NH3+])C1=O ZINC000026485026 561792244 /nfs/dbraw/zinc/79/22/44/561792244.db2.gz UWZPGFRYKMNMDN-SSEXGKCCSA-N 1 3 517.677 4.754 1 0 KJAFHO NC[C@@H]1N=C(c2ccccc2)c2cc(N(Cc3ccccc3)Cc3ccccc3)ccc2N(CCC[NH3+])C1=O ZINC000026485034 561792427 /nfs/dbraw/zinc/79/24/27/561792427.db2.gz UWZPGFRYKMNMDN-PMERELPUSA-N 1 3 517.677 4.754 1 0 KJAFHO Cc1cc(C)cc(C(=O)N2CCN(C(=O)C[NH2+]C3CCN(C(=O)[C@H](N)Cc4ccccc4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000026849991 561827068 /nfs/dbraw/zinc/82/70/68/561827068.db2.gz NOGCECXKCJDXDN-ZWXJPIIXSA-N 1 3 650.651 4.787 1 0 KJAFHO Cc1cc(C)cc(C(=O)N2CCN(C(=O)C[NH2+]C3CCN(C(=O)[C@@H](N)Cc4ccccc4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000026850844 561827307 /nfs/dbraw/zinc/82/73/07/561827307.db2.gz NOGCECXKCJDXDN-ACHIHNKUSA-N 1 3 650.651 4.787 1 0 KJAFHO CCCCC(=[NH2+])NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000026850917 561827323 /nfs/dbraw/zinc/82/73/23/561827323.db2.gz UAIUAJRUOCAUGH-RVLOQZQWSA-N 1 3 540.708 4.872 1 0 KJAFHO CC(C)CC(=[NH2+])NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000026954090 561829026 /nfs/dbraw/zinc/82/90/26/561829026.db2.gz LXBNXXBURIRXNG-RVLOQZQWSA-N 1 3 540.708 4.728 1 0 KJAFHO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(NC(=S)NCCCN3CCN(C4CCCCC4)CC3)c2)C1C(=O)OC ZINC000027079093 561834715 /nfs/dbraw/zinc/83/47/15/561834715.db2.gz QCNFVFRZRPUYAO-SVNRFNMRSA-N 1 3 583.799 4.735 1 0 KJAFHO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(NC(=O)NCCCN3CCN(C4CCCCC4)CC3)c2)C1C(=O)OC ZINC000027090231 561837128 /nfs/dbraw/zinc/83/71/28/561837128.db2.gz BRCOHFWXLLNYRS-NPAJZZOTSA-N 1 3 567.731 4.570 1 0 KJAFHO C[C@@H](c1c[nH]c2ccccc21)[C@@H](NC(=O)[C@@H]1CCCN(Cc2cccc(F)c2)C1)C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C ZINC000027411554 561856448 /nfs/dbraw/zinc/85/64/48/561856448.db2.gz HLZFFRNOPQUTAL-FULRKLNBSA-N 1 3 621.798 4.763 1 0 KJAFHO C[C@@H](c1c[nH]c2ccccc21)[C@H](NC(=O)[C@@H]1CCCN(Cc2cccc(F)c2)C1)C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C ZINC000027411560 561856407 /nfs/dbraw/zinc/85/64/07/561856407.db2.gz HLZFFRNOPQUTAL-XOSPKBLGSA-N 1 3 621.798 4.763 1 0 KJAFHO C[C@@H](c1c[nH]c2ccccc21)[C@@H](NC(=O)[C@H]1CCCN(Cc2cccc(F)c2)C1)C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C ZINC000027411566 561856418 /nfs/dbraw/zinc/85/64/18/561856418.db2.gz HLZFFRNOPQUTAL-APVDNHQMSA-N 1 3 621.798 4.763 1 0 KJAFHO C[C@@H](c1c[nH]c2ccccc21)[C@H](NC(=O)[C@H]1CCCN(Cc2cccc(F)c2)C1)C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C ZINC000027411572 561856398 /nfs/dbraw/zinc/85/63/98/561856398.db2.gz HLZFFRNOPQUTAL-LLXHICIGSA-N 1 3 621.798 4.763 1 0 KJAFHO C[C@@H](c1c[nH]c2ccccc21)[C@@H](NC(=O)C1CCN(Cc2ccccc2)CC1)C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C ZINC000027413940 561856837 /nfs/dbraw/zinc/85/68/37/561856837.db2.gz ZHAAUSHVCCUMFA-RJSONGRPSA-N 1 3 603.808 4.624 1 0 KJAFHO C[C@@H](c1c[nH]c2ccccc21)[C@H](NC(=O)C1CCN(Cc2ccccc2)CC1)C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C ZINC000027413946 561856833 /nfs/dbraw/zinc/85/68/33/561856833.db2.gz ZHAAUSHVCCUMFA-AHCWXFLVSA-N 1 3 603.808 4.624 1 0 KJAFHO COc1cccc(CN2CCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C)[C@@H](C)c3c[nH]c4ccccc43)C2)c1 ZINC000027420743 561857697 /nfs/dbraw/zinc/85/76/97/561857697.db2.gz MDGYMVFSBKXGQB-MWKYWARRSA-N 1 3 633.834 4.633 1 0 KJAFHO COc1cccc(CN2CCC[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C)[C@@H](C)c3c[nH]c4ccccc43)C2)c1 ZINC000027420745 561857645 /nfs/dbraw/zinc/85/76/45/561857645.db2.gz MDGYMVFSBKXGQB-GYOFENNSSA-N 1 3 633.834 4.633 1 0 KJAFHO CCCN(CCCCCC[N@@H+](CCC)[C@@H]1CCc2[nH]c(=O)ccc2C1)CCc1ccc(S(C)(=O)=O)cc1 ZINC000027649104 561876248 /nfs/dbraw/zinc/87/62/48/561876248.db2.gz XBMBHXSIWSUYDK-HHHXNRCGSA-N 1 3 529.791 4.863 1 0 KJAFHO CCCN(CCCCCC[N@H+](CCC)[C@@H]1CCc2[nH]c(=O)ccc2C1)CCc1ccc(S(C)(=O)=O)cc1 ZINC000027649104 561876246 /nfs/dbraw/zinc/87/62/46/561876246.db2.gz XBMBHXSIWSUYDK-HHHXNRCGSA-N 1 3 529.791 4.863 1 0 KJAFHO COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@H]4[C@@H](C2)N(C)CC[C@]314)C[C@H]1[C@H]2Cc3ccc(OC)c4c3[C@@]1(CC[N@H+]2C)[C@H]5O4 ZINC000027979029 561891393 /nfs/dbraw/zinc/89/13/93/561891393.db2.gz BOZJVDGQCWRTFI-NSHPJJRGSA-N 1 3 577.725 4.640 1 0 KJAFHO COc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@H]4[C@@H](C2)N(C)CC[C@]314)C[C@H]1[C@H]2Cc3ccc(OC)c4c3[C@@]1(CC[N@@H+]2C)[C@H]5O4 ZINC000027979029 561891392 /nfs/dbraw/zinc/89/13/92/561891392.db2.gz BOZJVDGQCWRTFI-NSHPJJRGSA-N 1 3 577.725 4.640 1 0 KJAFHO NC(=O)c1ccc2[nH]cc(C3=CC[C@H]([NH2+]CCCN[C@@H]4CC=C(c5c[nH]c6ccc(C(N)=O)cc65)CC4)CC3)c2c1 ZINC000028257867 561911776 /nfs/dbraw/zinc/91/17/76/561911776.db2.gz IODMQZIAQOJQSX-PLQXJYEYSA-N 1 3 550.707 4.988 1 0 KJAFHO NC(=O)c1ccc2[nH]cc(C3=CC[C@H](NCCC[NH2+][C@@H]4CC=C(c5c[nH]c6ccc(C(N)=O)cc65)CC4)CC3)c2c1 ZINC000028257867 561911775 /nfs/dbraw/zinc/91/17/75/561911775.db2.gz IODMQZIAQOJQSX-PLQXJYEYSA-N 1 3 550.707 4.988 1 0 KJAFHO NC(=O)c1ccc2[nH]cc(C3=CC[C@H](NCCC[NH2+][C@H]4CC=C(c5c[nH]c6ccc(C(N)=O)cc65)CC4)CC3)c2c1 ZINC000028257874 561911738 /nfs/dbraw/zinc/91/17/38/561911738.db2.gz IODMQZIAQOJQSX-DQEYMECFSA-N 1 3 550.707 4.988 1 0 KJAFHO NC(=O)c1ccc2[nH]cc(C3=CC[C@@H](NCCC[NH2+][C@@H]4CC=C(c5c[nH]c6ccc(C(N)=O)cc65)CC4)CC3)c2c1 ZINC000028257880 561911751 /nfs/dbraw/zinc/91/17/51/561911751.db2.gz IODMQZIAQOJQSX-JWQCQUIFSA-N 1 3 550.707 4.988 1 0 KJAFHO C[C@@H](NCCNc1cccc2ccccc21)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC[NH3+])CC1 ZINC000028386540 561921240 /nfs/dbraw/zinc/92/12/40/561921240.db2.gz GMMJFEFBGFCUHQ-UTONBFNKSA-N 1 3 627.233 4.981 1 0 KJAFHO C[C@H](NCCNc1cccc2ccccc21)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC[NH3+])CC1 ZINC000028386546 561921197 /nfs/dbraw/zinc/92/11/97/561921197.db2.gz GMMJFEFBGFCUHQ-OOOSNSGVSA-N 1 3 627.233 4.981 1 0 KJAFHO C[C@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](F)C[C@H]4C[C@H]([NH2+]CCCNCCCC[NH3+])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000028705471 561949006 /nfs/dbraw/zinc/94/90/06/561949006.db2.gz JAVZLRVKGKICLN-GGBKSGMNSA-N 1 3 559.833 4.726 1 0 KJAFHO C[C@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](F)C[C@H]4C[C@@H]([NH2+]CCCNCCCC[NH3+])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000028705474 561949000 /nfs/dbraw/zinc/94/90/00/561949000.db2.gz JAVZLRVKGKICLN-MUHPNKRVSA-N 1 3 559.833 4.726 1 0 KJAFHO C[C@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](F)C[C@H]4C[C@H]([NH2+]CCCNCCCC[NH3+])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000028705477 561949020 /nfs/dbraw/zinc/94/90/20/561949020.db2.gz JAVZLRVKGKICLN-JTBCJSLRSA-N 1 3 559.833 4.726 1 0 KJAFHO C[C@H](COS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](F)C[C@H]4C[C@@H]([NH2+]CCCNCCCC[NH3+])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000028705479 561948985 /nfs/dbraw/zinc/94/89/85/561948985.db2.gz JAVZLRVKGKICLN-VOCJDUCRSA-N 1 3 559.833 4.726 1 0 KJAFHO CN(C)CCn1nc(C(=O)NCCC2CCN(c3cc[nH+]cc3)CC2)c(Br)c1NC(=O)c1ccccc1Cl ZINC000028712003 561952583 /nfs/dbraw/zinc/95/25/83/561952583.db2.gz AWYVOTLFOBPIEN-UHFFFAOYSA-N 1 3 602.965 4.544 1 0 KJAFHO O=C(NCCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1)[C@H](c1cccc(Cl)c1)n1ccnc1 ZINC000028822346 561966894 /nfs/dbraw/zinc/96/68/94/561966894.db2.gz YJZFUGDWYGMZLN-LJAQVGFWSA-N 1 3 580.564 4.954 1 0 KJAFHO O=C(NCCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1)[C@@H](c1cccc(Cl)c1)n1ccnc1 ZINC000028822347 561966913 /nfs/dbraw/zinc/96/69/13/561966913.db2.gz YJZFUGDWYGMZLN-GDLZYMKVSA-N 1 3 580.564 4.954 1 0 KJAFHO CC(C)C[C@H](NCCC[NH3+])c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)N2CCCC2=O)CC1 ZINC000028823905 561968584 /nfs/dbraw/zinc/96/85/84/561968584.db2.gz VAYCDIWDIOSEFX-LMSSTIIKSA-N 1 3 588.624 4.901 1 0 KJAFHO C[N@H+](CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(C(C)(C)C)cc1)C2 ZINC000028864114 561972460 /nfs/dbraw/zinc/97/24/60/561972460.db2.gz IEKFIZICLFDORP-UHFFFAOYSA-N 1 3 601.742 4.762 1 0 KJAFHO C[N@@H+](CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccc(C(C)(C)C)cc1)C2 ZINC000028864114 561972459 /nfs/dbraw/zinc/97/24/59/561972459.db2.gz IEKFIZICLFDORP-UHFFFAOYSA-N 1 3 601.742 4.762 1 0 KJAFHO Cc1c2ccccc2sc1C[N@H+]1CCc2c(c(=O)n(CCN(C)CCc3ccccn3)c(=O)n2Cc2c(F)cccc2F)C1 ZINC000028864146 561972448 /nfs/dbraw/zinc/97/24/48/561972448.db2.gz GBQXEIGMFIPHBT-UHFFFAOYSA-N 1 3 615.750 4.987 1 0 KJAFHO Cc1c2ccccc2sc1C[N@@H+]1CCc2c(c(=O)n(CCN(C)CCc3ccccn3)c(=O)n2Cc2c(F)cccc2F)C1 ZINC000028864146 561972447 /nfs/dbraw/zinc/97/24/47/561972447.db2.gz GBQXEIGMFIPHBT-UHFFFAOYSA-N 1 3 615.750 4.987 1 0 KJAFHO Cc1c2ccccc2sc1C[N@H+]1CCc2c(c(=O)n(CCN(C)CCc3ccccn3)c(=O)n2Cc2ccccc2)C1 ZINC000028864160 561972909 /nfs/dbraw/zinc/97/29/09/561972909.db2.gz CKXBNWWRXBYJLE-UHFFFAOYSA-N 1 3 579.770 4.709 1 0 KJAFHO Cc1c2ccccc2sc1C[N@@H+]1CCc2c(c(=O)n(CCN(C)CCc3ccccn3)c(=O)n2Cc2ccccc2)C1 ZINC000028864160 561972907 /nfs/dbraw/zinc/97/29/07/561972907.db2.gz CKXBNWWRXBYJLE-UHFFFAOYSA-N 1 3 579.770 4.709 1 0 KJAFHO Cc1c2ccccc2sc1C[N@H+]1CCc2c(c(=O)n(CCN(C)CCc3ccccn3)c(=O)n2Cc2ccccc2F)C1 ZINC000028864161 561972784 /nfs/dbraw/zinc/97/27/84/561972784.db2.gz XPLFJWZQERBCOJ-UHFFFAOYSA-N 1 3 597.760 4.848 1 0 KJAFHO Cc1c2ccccc2sc1C[N@@H+]1CCc2c(c(=O)n(CCN(C)CCc3ccccn3)c(=O)n2Cc2ccccc2F)C1 ZINC000028864161 561972783 /nfs/dbraw/zinc/97/27/83/561972783.db2.gz XPLFJWZQERBCOJ-UHFFFAOYSA-N 1 3 597.760 4.848 1 0 KJAFHO Cc1ccc(CN2CCc3c(c(=O)n(C[C@@H]4CCC[N@H+](CC(C)C)C4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1 ZINC000028864221 561972724 /nfs/dbraw/zinc/97/27/24/561972724.db2.gz RGEVUXIWFRBFJB-RUZDIDTESA-N 1 3 564.721 4.880 1 0 KJAFHO Cc1ccc(CN2CCc3c(c(=O)n(C[C@@H]4CCC[N@@H+](CC(C)C)C4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1 ZINC000028864221 561972723 /nfs/dbraw/zinc/97/27/23/561972723.db2.gz RGEVUXIWFRBFJB-RUZDIDTESA-N 1 3 564.721 4.880 1 0 KJAFHO Cc1ccc(CN2CCc3c(c(=O)n(C[C@H]4CCC[N@H+](CC(C)C)C4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1 ZINC000028864224 561972876 /nfs/dbraw/zinc/97/28/76/561972876.db2.gz RGEVUXIWFRBFJB-VWLOTQADSA-N 1 3 564.721 4.880 1 0 KJAFHO Cc1ccc(CN2CCc3c(c(=O)n(C[C@H]4CCC[N@@H+](CC(C)C)C4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1 ZINC000028864224 561972875 /nfs/dbraw/zinc/97/28/75/561972875.db2.gz RGEVUXIWFRBFJB-VWLOTQADSA-N 1 3 564.721 4.880 1 0 KJAFHO Cc1ccc(CN2CCc3c(c(=O)n(C[C@@H]4CCC[N@@H+](CCc5ccccn5)C4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1 ZINC000028864245 561973045 /nfs/dbraw/zinc/97/30/45/561973045.db2.gz ZJUVUSLUDJXXPT-HHHXNRCGSA-N 1 3 613.753 4.861 1 0 KJAFHO Cc1ccc(CN2CCc3c(c(=O)n(C[C@@H]4CCC[N@H+](CCc5ccccn5)C4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1 ZINC000028864245 561973044 /nfs/dbraw/zinc/97/30/44/561973044.db2.gz ZJUVUSLUDJXXPT-HHHXNRCGSA-N 1 3 613.753 4.861 1 0 KJAFHO Cc1ccc(CN2CCc3c(c(=O)n(C[C@H]4CCC[N@@H+](CCc5ccccn5)C4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1 ZINC000028864247 561973024 /nfs/dbraw/zinc/97/30/24/561973024.db2.gz ZJUVUSLUDJXXPT-MHZLTWQESA-N 1 3 613.753 4.861 1 0 KJAFHO Cc1ccc(CN2CCc3c(c(=O)n(C[C@H]4CCC[N@H+](CCc5ccccn5)C4)c(=O)n3Cc3c(F)cccc3F)C2)c(C)c1 ZINC000028864247 561973022 /nfs/dbraw/zinc/97/30/22/561973022.db2.gz ZJUVUSLUDJXXPT-MHZLTWQESA-N 1 3 613.753 4.861 1 0 KJAFHO COc1cc(-c2oc3ncnc(NCCN4CC[NH2+]CC4)c3c2-c2ccccc2)ccc1OCCN1CCCCC1 ZINC000028879321 561976285 /nfs/dbraw/zinc/97/62/85/561976285.db2.gz PQXQJSMNKNNINY-UHFFFAOYSA-N 1 3 556.711 4.747 1 0 KJAFHO CC(C)[N@H+]1C[C@H](C(=O)N2CCN(C3(CNCc4ccco4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953706 561982512 /nfs/dbraw/zinc/98/25/12/561982512.db2.gz HGKMYGLOLULUCK-IZLXSDGUSA-N 1 3 527.153 4.994 1 0 KJAFHO CC(C)[N@@H+]1C[C@H](C(=O)N2CCN(C3(CNCc4ccco4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953706 561982510 /nfs/dbraw/zinc/98/25/10/561982510.db2.gz HGKMYGLOLULUCK-IZLXSDGUSA-N 1 3 527.153 4.994 1 0 KJAFHO CC(C)[N@H+]1C[C@H](C(=O)N2CCN(C3(CNCc4ccoc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953728 561982496 /nfs/dbraw/zinc/98/24/96/561982496.db2.gz LGPQYEJGWLGLAJ-IZLXSDGUSA-N 1 3 527.153 4.994 1 0 KJAFHO CC(C)[N@@H+]1C[C@H](C(=O)N2CCN(C3(CNCc4ccoc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953728 561982494 /nfs/dbraw/zinc/98/24/94/561982494.db2.gz LGPQYEJGWLGLAJ-IZLXSDGUSA-N 1 3 527.153 4.994 1 0 KJAFHO CC(C)[N@H+]1C[C@H](C(=O)N2CCN(C3(CNCc4nccs4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953735 561982453 /nfs/dbraw/zinc/98/24/53/561982453.db2.gz WZYCVLMRRGSXKF-FTJBHMTQSA-N 1 3 544.209 4.857 1 0 KJAFHO CC(C)[N@@H+]1C[C@H](C(=O)N2CCN(C3(CNCc4nccs4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953735 561982450 /nfs/dbraw/zinc/98/24/50/561982450.db2.gz WZYCVLMRRGSXKF-FTJBHMTQSA-N 1 3 544.209 4.857 1 0 KJAFHO CC(C)[N@H+]1C[C@H](C(=O)N2CCN(C3(CNCc4ccccn4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953813 561982552 /nfs/dbraw/zinc/98/25/52/561982552.db2.gz JFDFGNJSMNQBIE-WDYNHAJCSA-N 1 3 538.180 4.796 1 0 KJAFHO CC(C)[N@@H+]1C[C@H](C(=O)N2CCN(C3(CNCc4ccccn4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953813 561982551 /nfs/dbraw/zinc/98/25/51/561982551.db2.gz JFDFGNJSMNQBIE-WDYNHAJCSA-N 1 3 538.180 4.796 1 0 KJAFHO CC(C)[C@@H](N)C(=O)N1C[C@H](C(=O)N2CCN(C3(C[NH2+]Cc4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953938 561982770 /nfs/dbraw/zinc/98/27/70/561982770.db2.gz BRSYMCZMJVASTK-MJSOWUPRSA-N 1 3 594.244 4.502 1 0 KJAFHO CC(C)[C@H](N)C(=O)N1C[C@H](C(=O)N2CCN(C3(C[NH2+]Cc4ccccc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953940 561982784 /nfs/dbraw/zinc/98/27/84/561982784.db2.gz BRSYMCZMJVASTK-AYQJTBPPSA-N 1 3 594.244 4.502 1 0 KJAFHO CC(=O)c1sc(NC(=O)N[C@@H]2CC[N@@H+](CC3CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C ZINC000028975333 561986425 /nfs/dbraw/zinc/98/64/25/561986425.db2.gz GIMZSPHDTTYQLI-BFLUCZKCSA-N 1 3 541.737 4.970 1 0 KJAFHO CC(=O)c1sc(NC(=O)N[C@@H]2CC[N@H+](CC3CC3)C[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C ZINC000028975333 561986423 /nfs/dbraw/zinc/98/64/23/561986423.db2.gz GIMZSPHDTTYQLI-BFLUCZKCSA-N 1 3 541.737 4.970 1 0 KJAFHO CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C3CCN(C)CC3)C[C@H]2C[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C ZINC000028975345 561986404 /nfs/dbraw/zinc/98/64/04/561986404.db2.gz IATQFPFNGNYBPW-BXTSTYNKSA-N 1 3 584.806 4.654 1 0 KJAFHO CC(=O)c1sc(NC(=O)N[C@@H]2CCN(C3CCN(C)CC3)C[C@H]2C[N@@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C ZINC000028975345 561986403 /nfs/dbraw/zinc/98/64/03/561986403.db2.gz IATQFPFNGNYBPW-BXTSTYNKSA-N 1 3 584.806 4.654 1 0 KJAFHO CC(=O)c1sc(NC(=O)N[C@@H]2CN(C3CCN(C)CC3)CC[C@H]2C[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C ZINC000028975453 561986672 /nfs/dbraw/zinc/98/66/72/561986672.db2.gz DUQPPLUAQADJCL-PNIUZAESSA-N 1 3 584.806 4.654 1 0 KJAFHO CC(=O)c1sc(NC(=O)N[C@@H]2CN(C3CCN(C)CC3)CC[C@H]2C[N@@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C ZINC000028975453 561986670 /nfs/dbraw/zinc/98/66/70/561986670.db2.gz DUQPPLUAQADJCL-PNIUZAESSA-N 1 3 584.806 4.654 1 0 KJAFHO CC[NH+](CC)CCCNc1nc(NCc2ccc3c(c2)OCO3)nc(NC23CC4CC(CC(C4)C2)C3)n1 ZINC000029038888 561989504 /nfs/dbraw/zinc/98/95/04/561989504.db2.gz PCTMBPBTZVLLSN-UHFFFAOYSA-N 1 3 507.683 4.737 1 0 KJAFHO C[C@@H](CC[N@H+]1CCc2c(c(=O)n(CCN3CCCCC3)c(=O)n2Cc2c(F)cccc2F)C1)CC(C)(C)C ZINC000029060705 561995655 /nfs/dbraw/zinc/99/56/55/561995655.db2.gz DLHODBGBXCELJA-QFIPXVFZSA-N 1 3 530.704 4.643 1 0 KJAFHO C[C@@H](CC[N@@H+]1CCc2c(c(=O)n(CCN3CCCCC3)c(=O)n2Cc2c(F)cccc2F)C1)CC(C)(C)C ZINC000029060705 561995654 /nfs/dbraw/zinc/99/56/54/561995654.db2.gz DLHODBGBXCELJA-QFIPXVFZSA-N 1 3 530.704 4.643 1 0 KJAFHO C[C@H](CC[N@H+]1CCc2c(c(=O)n(CCN3CCCCC3)c(=O)n2Cc2c(F)cccc2F)C1)CC(C)(C)C ZINC000029060710 561995667 /nfs/dbraw/zinc/99/56/67/561995667.db2.gz DLHODBGBXCELJA-JOCHJYFZSA-N 1 3 530.704 4.643 1 0 KJAFHO C[C@H](CC[N@@H+]1CCc2c(c(=O)n(CCN3CCCCC3)c(=O)n2Cc2c(F)cccc2F)C1)CC(C)(C)C ZINC000029060710 561995666 /nfs/dbraw/zinc/99/56/66/561995666.db2.gz DLHODBGBXCELJA-JOCHJYFZSA-N 1 3 530.704 4.643 1 0 KJAFHO CC(C)[C@H](NC(=O)CC[NH+](C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2ccc(F)c(F)c2)CC1 ZINC000029130269 562002379 /nfs/dbraw/zinc/00/23/79/562002379.db2.gz YZFGLYSCMDRPPR-HEHLMWRFSA-N 1 3 601.758 4.642 1 0 KJAFHO CC(C)[C@H](NC(=O)CC[NH+](C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2cc(F)ccc2F)CC1 ZINC000029130357 562002526 /nfs/dbraw/zinc/00/25/26/562002526.db2.gz YEUBWLQDBIKYSD-PZXMZKPCSA-N 1 3 601.758 4.642 1 0 KJAFHO CC(C)[C@H](NC(=O)CC[NH+](C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2cc(F)cc(F)c2)CC1 ZINC000029131548 562003230 /nfs/dbraw/zinc/00/32/30/562003230.db2.gz GIDRZUZJOGBZEN-QXIHQKPUSA-N 1 3 601.758 4.642 1 0 KJAFHO CC(C)[C@H](NC(=O)CC[NH+](C)C)c1cccc(F)c1N1CCN(C(=O)[C@@H]2CN(C(C)C)C[C@H]2c2cc(F)c(F)c(F)c2)CC1 ZINC000029131550 562003147 /nfs/dbraw/zinc/00/31/47/562003147.db2.gz MFZOJIKQOIALPN-NTWBYJAHSA-N 1 3 619.748 4.781 1 0 KJAFHO Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CC[N@@H+]2CCc1ccccc1)[C@H]5O4 ZINC000029254077 562011533 /nfs/dbraw/zinc/01/15/33/562011533.db2.gz RIIOHYVJMPLXEI-CTHHFRLWSA-N 1 3 711.859 4.657 1 0 KJAFHO Oc1ccc2c3c1O[C@H]1c4[nH]c5c(c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314)C[C@@]1(O)[C@H]2Cc3ccc(O)c4c3[C@@]1(CC[N@H+]2CCc1ccccc1)[C@H]5O4 ZINC000029254077 562011532 /nfs/dbraw/zinc/01/15/32/562011532.db2.gz RIIOHYVJMPLXEI-CTHHFRLWSA-N 1 3 711.859 4.657 1 0 KJAFHO CN(C(=O)c1ccccc1)C(=O)[C@@H]1CCCN(Cc2ccc(C[N@H+]3CCC[C@@H](C(=O)N(C)C(=O)c4ccccc4)C3)cc2)C1 ZINC000029551612 562031200 /nfs/dbraw/zinc/03/12/00/562031200.db2.gz JNWSXLWBKCGBLL-ROJLCIKYSA-N 1 3 594.756 4.708 1 0 KJAFHO CN(C(=O)c1ccccc1)C(=O)[C@@H]1CCCN(Cc2ccc(C[N@@H+]3CCC[C@@H](C(=O)N(C)C(=O)c4ccccc4)C3)cc2)C1 ZINC000029551612 562031198 /nfs/dbraw/zinc/03/11/98/562031198.db2.gz JNWSXLWBKCGBLL-ROJLCIKYSA-N 1 3 594.756 4.708 1 0 KJAFHO CN(C(=O)c1ccccc1)C(=O)[C@@H]1CCCN(Cc2ccc(C[N@H+]3CCC[C@H](C(=O)N(C)C(=O)c4ccccc4)C3)cc2)C1 ZINC000029551616 562031168 /nfs/dbraw/zinc/03/11/68/562031168.db2.gz JNWSXLWBKCGBLL-MEKGRNQZSA-N 1 3 594.756 4.708 1 0 KJAFHO CN(C(=O)c1ccccc1)C(=O)[C@@H]1CCCN(Cc2ccc(C[N@@H+]3CCC[C@H](C(=O)N(C)C(=O)c4ccccc4)C3)cc2)C1 ZINC000029551616 562031167 /nfs/dbraw/zinc/03/11/67/562031167.db2.gz JNWSXLWBKCGBLL-MEKGRNQZSA-N 1 3 594.756 4.708 1 0 KJAFHO CN(C(=O)c1ccccc1)C(=O)[C@@H]1CCC[N@H+](Cc2ccc(CN3CCC[C@H](C(=O)N(C)C(=O)c4ccccc4)C3)cc2)C1 ZINC000029551616 562031166 /nfs/dbraw/zinc/03/11/66/562031166.db2.gz JNWSXLWBKCGBLL-MEKGRNQZSA-N 1 3 594.756 4.708 1 0 KJAFHO CN(C(=O)c1ccccc1)C(=O)[C@@H]1CCC[N@@H+](Cc2ccc(CN3CCC[C@H](C(=O)N(C)C(=O)c4ccccc4)C3)cc2)C1 ZINC000029551616 562031165 /nfs/dbraw/zinc/03/11/65/562031165.db2.gz JNWSXLWBKCGBLL-MEKGRNQZSA-N 1 3 594.756 4.708 1 0 KJAFHO CCCCC(=[NH2+])NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@@H]3O5 ZINC000036221079 562051414 /nfs/dbraw/zinc/05/14/14/562051414.db2.gz LHABVQRHEYQPMS-BESSAKRQSA-N 1 3 526.681 4.830 1 0 KJAFHO CCCCC(=[NH2+])NCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5 ZINC000036221082 562051443 /nfs/dbraw/zinc/05/14/43/562051443.db2.gz LHABVQRHEYQPMS-DZVDWBIPSA-N 1 3 526.681 4.830 1 0 KJAFHO CCCCC(=[NH2+])NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@@H]3O5 ZINC000036221141 562051420 /nfs/dbraw/zinc/05/14/20/562051420.db2.gz UAIUAJRUOCAUGH-PFFZYSGCSA-N 1 3 540.708 4.872 1 0 KJAFHO CC[NH+]1CCC(CC(C)C)(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C[C@H]3NCc4ccccc43)CC2)CC1 ZINC000036285254 562053884 /nfs/dbraw/zinc/05/38/84/562053884.db2.gz ZBUVKSGDTHZTBY-FIRIVFDPSA-N 1 3 594.244 4.647 1 0 KJAFHO CC[NH+]1CCC(CC(C)C)(N2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)C[C@@H]3NCc4ccccc43)CC2)CC1 ZINC000036285258 562053874 /nfs/dbraw/zinc/05/38/74/562053874.db2.gz ZBUVKSGDTHZTBY-IOWSJCHKSA-N 1 3 594.244 4.647 1 0 KJAFHO COc1cccc(CN2CCC[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C)[C@@H](C)c3c[nH]c4ccccc43)C2)c1 ZINC000036350258 562058106 /nfs/dbraw/zinc/05/81/06/562058106.db2.gz MDGYMVFSBKXGQB-CKKSYRDUSA-N 1 3 633.834 4.633 1 0 KJAFHO COc1cccc(CN2CCC[C@H](C(=O)N[C@@H](C(=O)N[C@@H](CCCC[NH3+])C(=O)OC(C)(C)C)[C@@H](C)c3c[nH]c4ccccc43)C2)c1 ZINC000036350259 562058091 /nfs/dbraw/zinc/05/80/91/562058091.db2.gz MDGYMVFSBKXGQB-XGRPBWIBSA-N 1 3 633.834 4.633 1 0 KJAFHO CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C[NH+](C)C)c4)C[C@@H]3C2)CC1 ZINC000036351809 562059430 /nfs/dbraw/zinc/05/94/30/562059430.db2.gz UHWJCLZESHKMAC-NVDQFQLTSA-N 1 3 536.715 4.857 1 0 KJAFHO CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C[N@H+]5CCC[C@H]5CO)c4)C[C@@H]3C2)CC1 ZINC000038149792 562066199 /nfs/dbraw/zinc/06/61/99/562066199.db2.gz CQLUIXRFWRPBOB-CWFKBQJKSA-N 1 3 592.779 4.752 1 0 KJAFHO CN1CCN(CCCN(c2nc3cc(F)c(F)cc3[nH]2)[C@@H]2CC[C@]3(c4cccc(C[N@@H+]5CCC[C@H]5CO)c4)C[C@@H]3C2)CC1 ZINC000038149792 562066197 /nfs/dbraw/zinc/06/61/97/562066197.db2.gz CQLUIXRFWRPBOB-CWFKBQJKSA-N 1 3 592.779 4.752 1 0 KJAFHO CN1CCN(CCC(=O)N[C@@H]2CC3([NH+]4CCCCC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000040429211 562076703 /nfs/dbraw/zinc/07/67/03/562076703.db2.gz QYIQPSSWHKZILG-WYJFYEORSA-N 1 3 514.758 4.715 1 0 KJAFHO CN1CCN(CCC(=O)N2CCC3([NH+]4CCCCC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000040431365 562076843 /nfs/dbraw/zinc/07/68/43/562076843.db2.gz ZDRIKSGZRQIWCF-GNWHWUCQSA-N 1 3 514.758 4.811 1 0 KJAFHO CN1CCN(CCC(=O)N2CCC3([NH+]4CCCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000040431367 562077040 /nfs/dbraw/zinc/07/70/40/562077040.db2.gz ZDRIKSGZRQIWCF-BLBFUENDSA-N 1 3 514.758 4.811 1 0 KJAFHO O=C(CCN1CCC(O)CC1)O[C@@H]1CC2([NH+]3CCCC3)C[C@H](c3ccccc3)C1[C@@H](c1ccccc1)C2 ZINC000040918289 562084248 /nfs/dbraw/zinc/08/42/48/562084248.db2.gz TUKYSIUSXLDYEJ-ZIQMFUFLSA-N 1 3 502.699 4.961 1 0 KJAFHO O=C(CCN1CCC(O)CC1)O[C@@H]1CC2([NH+]3CCCC3)C[C@@H](c3ccccc3)C1[C@H](c1ccccc1)C2 ZINC000040918290 562084235 /nfs/dbraw/zinc/08/42/35/562084235.db2.gz TUKYSIUSXLDYEJ-GJTYJFQVSA-N 1 3 502.699 4.961 1 0 KJAFHO COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCCOc1ccc(C[NH+]3CCCCC3)cc1)C2 ZINC000040918545 562084388 /nfs/dbraw/zinc/08/43/88/562084388.db2.gz JJKLLEHFPKRJTB-HOMRVSDPSA-N 1 3 504.671 4.676 1 0 KJAFHO COc1cc2nc(N3CCC([NH+]4CCCC4)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC ZINC000040933019 562084597 /nfs/dbraw/zinc/08/45/97/562084597.db2.gz PKAQMUNUKPPTFK-UHFFFAOYSA-N 1 3 530.717 4.788 1 0 KJAFHO CN(C(=O)c1ccccc1)C(=O)[C@H]1CCCN(Cc2ccc(C[N@H+]3CCC[C@H](C(=O)N(C)C(=O)c4ccccc4)C3)cc2)C1 ZINC000043099805 562645921 /nfs/dbraw/zinc/64/59/21/562645921.db2.gz JNWSXLWBKCGBLL-ACHIHNKUSA-N 1 3 594.756 4.708 1 0 KJAFHO CN(C(=O)c1ccccc1)C(=O)[C@H]1CCCN(Cc2ccc(C[N@@H+]3CCC[C@H](C(=O)N(C)C(=O)c4ccccc4)C3)cc2)C1 ZINC000043099805 562645920 /nfs/dbraw/zinc/64/59/20/562645920.db2.gz JNWSXLWBKCGBLL-ACHIHNKUSA-N 1 3 594.756 4.708 1 0 KJAFHO CC(C)C[C@H]([NH3+])c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC[C@@H]2CCOC2)CC1 ZINC000044387884 562656224 /nfs/dbraw/zinc/65/62/24/562656224.db2.gz NWGKXGYKMBHTML-NJTBCWBZSA-N 1 3 547.571 4.925 1 0 KJAFHO CC(C)C[C@@H]([NH3+])c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC[C@@H]2CCOC2)CC1 ZINC000044387887 562656222 /nfs/dbraw/zinc/65/62/22/562656222.db2.gz NWGKXGYKMBHTML-GCCWUPBUSA-N 1 3 547.571 4.925 1 0 KJAFHO CC(C)C[C@H]([NH3+])c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC[C@H]2CCOC2)CC1 ZINC000044387890 562656240 /nfs/dbraw/zinc/65/62/40/562656240.db2.gz NWGKXGYKMBHTML-COFKYPDJSA-N 1 3 547.571 4.925 1 0 KJAFHO CC(C)C[C@@H]([NH3+])c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC[C@H]2CCOC2)CC1 ZINC000044387893 562656227 /nfs/dbraw/zinc/65/62/27/562656227.db2.gz NWGKXGYKMBHTML-SACAOSOOSA-N 1 3 547.571 4.925 1 0 KJAFHO CN(C)CCOc1cc(C(=[NH2+])N(C)C)ccc1C(=O)Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1 ZINC000044417088 562657067 /nfs/dbraw/zinc/65/70/67/562657067.db2.gz HGMLITCVWHXBFF-UHFFFAOYSA-N 1 3 543.455 4.720 1 0 KJAFHO Cc1noc(C)c1CN1CCCN(c2ccc3c(c2)CC[N@H+](Cc2ccc(-c4ncc[nH]4)cc2)CC3)CC1 ZINC000045188419 562658353 /nfs/dbraw/zinc/65/83/53/562658353.db2.gz LXIQEFUKTIOSFC-UHFFFAOYSA-N 1 3 510.686 4.995 1 0 KJAFHO Cc1noc(C)c1CN1CCCN(c2ccc3c(c2)CC[N@@H+](Cc2ccc(-c4ncc[nH]4)cc2)CC3)CC1 ZINC000045188419 562658352 /nfs/dbraw/zinc/65/83/52/562658352.db2.gz LXIQEFUKTIOSFC-UHFFFAOYSA-N 1 3 510.686 4.995 1 0 KJAFHO CS(=O)(=O)c1ccc(CCNCc2ccc(-c3ccc(C[NH2+]C4Cc5ccccc5C4)cc3)nc2)cc1 ZINC000045189549 562658399 /nfs/dbraw/zinc/65/83/99/562658399.db2.gz CHMCELBXZMPYLM-UHFFFAOYSA-N 1 3 511.691 4.741 1 0 KJAFHO c1cc(C2=N[C@H]3CCCC[C@H]3N2)cc2[nH]c(CCc3nc4ccc(C5=[NH+][C@H]6CCCC[C@H]6N5)cc4[nH]3)nc12 ZINC000045195898 562658905 /nfs/dbraw/zinc/65/89/05/562658905.db2.gz RDSSQPCIISVJNG-COPRSSIGSA-N 1 3 506.658 4.546 1 0 KJAFHO c1cc(C2=[NH+][C@@H]3CCCC[C@@H]3N2)cc2[nH]c(CCc3nc4cc(C5=N[C@H]6CCCC[C@@H]6N5)ccc4[nH]3)nc12 ZINC000045195901 562658936 /nfs/dbraw/zinc/65/89/36/562658936.db2.gz RDSSQPCIISVJNG-MYGLTJDJSA-N 1 3 506.658 4.546 1 0 KJAFHO CCC[NH2+]Cc1ccc(-c2ccc(CN(C(=O)c3nn(-c4ccccc4)nc3C)[C@@H](C)CN(C)C)cc2)nc1 ZINC000045201779 562659119 /nfs/dbraw/zinc/65/91/19/562659119.db2.gz MCDPHQINYGGFPU-QHCPKHFHSA-N 1 3 525.701 4.730 1 0 KJAFHO CCC[NH2+]Cc1ccc(-c2ccc(CN(C(=O)c3nn(-c4ccccc4)nc3C)[C@H](C)CN(C)C)cc2)nc1 ZINC000045201781 562659121 /nfs/dbraw/zinc/65/91/21/562659121.db2.gz MCDPHQINYGGFPU-HSZRJFAPSA-N 1 3 525.701 4.730 1 0 KJAFHO CC(C)c1cc(N)c2cc(NC(=O)COCC(=O)Nc3ccc4[nH+]c(C(C)C)cc(N)c4c3)ccc2n1 ZINC000045228047 562659431 /nfs/dbraw/zinc/65/94/31/562659431.db2.gz XPAVTEOAKBJMPC-UHFFFAOYSA-N 1 3 500.603 4.788 1 0 KJAFHO [NH3+]C1CCN(c2nc(NCCCc3ccc(O)cc3)nc(NCc3ccccc3-c3ccccc3)n2)CC1 ZINC000045302610 562660656 /nfs/dbraw/zinc/66/06/56/562660656.db2.gz MZMRGPQFGWEUFA-UHFFFAOYSA-N 1 3 509.658 4.829 1 0 KJAFHO O=C(c1cccc(COc2ccc3c(c2)CC[N@@H+](C2CCCC2)CC3)c1)N1CCN(c2ccncc2)CC1 ZINC000045335171 562661351 /nfs/dbraw/zinc/66/13/51/562661351.db2.gz BFQLRZOHYAZOQI-UHFFFAOYSA-N 1 3 510.682 4.966 1 0 KJAFHO O=C(c1cccc(COc2ccc3c(c2)CC[N@H+](C2CCCC2)CC3)c1)N1CCN(c2ccncc2)CC1 ZINC000045335171 562661350 /nfs/dbraw/zinc/66/13/50/562661350.db2.gz BFQLRZOHYAZOQI-UHFFFAOYSA-N 1 3 510.682 4.966 1 0 KJAFHO CC[NH+](CC)CCNc1nc(NCCCNc2ccnc3cc(Cl)ccc32)nc(N2CCCCC2)n1 ZINC000045353558 562661771 /nfs/dbraw/zinc/66/17/71/562661771.db2.gz ABVSWKIOCASRNP-UHFFFAOYSA-N 1 3 512.106 4.731 1 0 KJAFHO CN1CCC=C(c2nsnc2OCCCC[NH2+]CCCNc2c3ccccc3nc3c2CCCC3)C1 ZINC000045366550 562662118 /nfs/dbraw/zinc/66/21/18/562662118.db2.gz DVECOLWIOOJDML-UHFFFAOYSA-N 1 3 506.720 4.935 1 0 KJAFHO CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OCCN3CC[NH2+]CC3)c3ccccc23)C1 ZINC000049605048 562665308 /nfs/dbraw/zinc/66/53/08/562665308.db2.gz DTLSHMZSADNLMO-IZEXYCQBSA-N 1 3 627.855 4.874 1 0 KJAFHO Cn1cc(NC(=O)c2ccc(Cc3ccc(C(=O)Nc4cc(C(=O)NCC[NH+]5CCCCC5)n(C)c4)cc3)cc2)cc1C(=O)NCCN1CCCCC1 ZINC000049639622 562667788 /nfs/dbraw/zinc/66/77/88/562667788.db2.gz UKOKANOSBPUBPI-UHFFFAOYSA-N 1 3 720.919 4.890 1 0 KJAFHO Cn1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cc(C(=O)NCC[NH+]5CCCCC5)n(C)c4)cc3)cc2)cc1C(=O)NCCN1CCCCC1 ZINC000049650140 562667992 /nfs/dbraw/zinc/66/79/92/562667992.db2.gz RULXFBYMYBLIEC-UHFFFAOYSA-N 1 3 734.902 4.531 1 0 KJAFHO Cc1ccc2c(c1)nc(N1CCN[C@H](CCO)C1)nc2NCc1ccc(NC(=O)C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000049694428 562669319 /nfs/dbraw/zinc/66/93/19/562669319.db2.gz NZTGQIYRDGSGJX-SSEXGKCCSA-N 1 3 593.776 4.562 1 0 KJAFHO Cc1ccc2c(c1)nc(N1CCN[C@@H](CCO)C1)nc2NCc1ccc(NC(=O)C2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000049694429 562669308 /nfs/dbraw/zinc/66/93/08/562669308.db2.gz NZTGQIYRDGSGJX-PMERELPUSA-N 1 3 593.776 4.562 1 0 KJAFHO CC(C)[NH+]1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1 ZINC000049746507 562674470 /nfs/dbraw/zinc/67/44/70/562674470.db2.gz RIUYPINVLVPTAI-UHFFFAOYSA-N 1 3 588.087 4.707 1 0 KJAFHO Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C(C)(C)C(=O)N4CCN(C(=O)C[C@@H]([NH3+])CCCC[NH+](C)C)CC4)c3Cl)c2n1 ZINC000049778152 562680967 /nfs/dbraw/zinc/68/09/67/562680967.db2.gz ICRNGOZAIUNYAR-VWLOTQADSA-N 1 3 721.752 4.606 1 0 KJAFHO CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)C[NH+]2CCCCC2)C1 ZINC000049780595 562681971 /nfs/dbraw/zinc/68/19/71/562681971.db2.gz SANOPUNPVBKWLA-DEOSSOPVSA-N 1 3 611.750 4.846 1 0 KJAFHO O=C(CSc1cc(-c2nn(C[C@@H](O)CN3CCC(c4ccccn4)CC3)c3c2C[NH2+]CC3)ccc1C(F)(F)F)N1CCCC1 ZINC000049780925 562682487 /nfs/dbraw/zinc/68/24/87/562682487.db2.gz SZNPKYOGIQSLQI-DEOSSOPVSA-N 1 3 628.765 4.565 1 0 KJAFHO O=C(CSc1cc(-c2nn(C[C@H](O)CN3CCC(c4ccccn4)CC3)c3c2C[NH2+]CC3)ccc1C(F)(F)F)N1CCCC1 ZINC000049780928 562682428 /nfs/dbraw/zinc/68/24/28/562682428.db2.gz SZNPKYOGIQSLQI-XMMPIXPASA-N 1 3 628.765 4.565 1 0 KJAFHO CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCC[NH+]2CCCC2)C1 ZINC000049781288 562682878 /nfs/dbraw/zinc/68/28/78/562682878.db2.gz RAFFGDHKYQUVSW-UHFFFAOYSA-N 1 3 599.789 4.951 1 0 KJAFHO O=C(NCCN1CCCCC1)c1ccc(-c2csc3nc(-c4ccc(OCC[NH+]5CCCC5)cc4)nn23)cc1 ZINC000049785180 562683910 /nfs/dbraw/zinc/68/39/10/562683910.db2.gz RSEMSXWWQYTSTK-UHFFFAOYSA-N 1 3 544.725 4.815 1 0 KJAFHO CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCCC4)c3)nn2CCC[NH+]2CCC(N3CCCC3=O)CC2)C1 ZINC000049793101 562684619 /nfs/dbraw/zinc/68/46/19/562684619.db2.gz MRAQDBTZXFDPPN-UHFFFAOYSA-N 1 3 696.906 4.942 1 0 KJAFHO CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCCC4)c3)nn2CCC[NH+]2CCC(N3CCCC3=O)CC2)C1 ZINC000049802163 562685497 /nfs/dbraw/zinc/68/54/97/562685497.db2.gz UUTGEWBMLRYYBX-UHFFFAOYSA-N 1 3 682.879 4.551 1 0 KJAFHO COc1ccc(C[C@H](N)C(=O)NCCc2cc(Br)c(OCCC[NH+](C)C)c(Br)c2)cc1Br ZINC000049850747 562688734 /nfs/dbraw/zinc/68/87/34/562688734.db2.gz CPOMDHYOIBOZBW-FQEVSTJZSA-N 1 3 636.223 4.542 1 0 KJAFHO CN[C@@H](Cc1ccc(OC)c(Br)c1)C(=O)NCCc1cc(Br)c(OCCC[NH+](C)C)c(Br)c1 ZINC000049850771 562688736 /nfs/dbraw/zinc/68/87/36/562688736.db2.gz MNNHZXNEKPRDII-NRFANRHFSA-N 1 3 650.250 4.803 1 0 KJAFHO Cc1nn(-c2ccccc2)nc1C(=O)N(Cc1ccc(-c2ccc(C[NH2+]CCc3ccc(S(C)(=O)=O)cc3)cn2)cc1)[C@@H](C)CN(C)C ZINC000049917909 562694123 /nfs/dbraw/zinc/69/41/23/562694123.db2.gz WZZSMEAJXVLRPJ-MHZLTWQESA-N 1 3 665.864 4.966 1 0 KJAFHO Cc1nn(-c2ccccc2)nc1C(=O)N(Cc1ccc(-c2ccc(C[NH2+]CCc3ccc(S(C)(=O)=O)cc3)cn2)cc1)[C@H](C)CN(C)C ZINC000049917910 562694148 /nfs/dbraw/zinc/69/41/48/562694148.db2.gz WZZSMEAJXVLRPJ-HHHXNRCGSA-N 1 3 665.864 4.966 1 0 KJAFHO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C(C)(C)C(=O)N4CCN(C(=O)C[C@@H]([NH3+])CCC[NH+](C)C)CC4)c3Cl)c2n1 ZINC000049937610 562694972 /nfs/dbraw/zinc/69/49/72/562694972.db2.gz BYOMNESVGLGCIF-DEOSSOPVSA-N 1 3 721.752 4.524 1 0 KJAFHO Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C(C)(C)C(=O)N4CCN(C(=[NH2+])NCCCCCC[NH3+])CC4)c3Cl)c2n1 ZINC000049937617 562694939 /nfs/dbraw/zinc/69/49/39/562694939.db2.gz UMGLRMIUCPVNGK-UHFFFAOYSA-N 1 3 692.714 4.674 1 0 KJAFHO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C(C)(C)C(=O)N4CCN(C(=O)C[C@@H]([NH3+])CCCC[NH+](C)C)CC4)c3Cl)c2n1 ZINC000049938379 562695219 /nfs/dbraw/zinc/69/52/19/562695219.db2.gz JPVASVOBUOCTKT-VWLOTQADSA-N 1 3 735.779 4.914 1 0 KJAFHO Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(C(=[NH2+])NCCC[NH+](C)C)CC5)CCCC4)c3Cl)c2n1 ZINC000049947034 562695693 /nfs/dbraw/zinc/69/56/93/562695693.db2.gz GRBKYJHPFBQCDR-UHFFFAOYSA-N 1 3 718.752 4.949 1 0 KJAFHO CCCN(CCCCCC[N@@H+](CCC)[C@H]1CCc2[nH]c(=O)ccc2C1)CCc1ccc(S(C)(=O)=O)cc1 ZINC000058635261 562701179 /nfs/dbraw/zinc/70/11/79/562701179.db2.gz XBMBHXSIWSUYDK-MHZLTWQESA-N 1 3 529.791 4.863 1 0 KJAFHO CCCN(CCCCCC[N@H+](CCC)[C@H]1CCc2[nH]c(=O)ccc2C1)CCc1ccc(S(C)(=O)=O)cc1 ZINC000058635261 562701178 /nfs/dbraw/zinc/70/11/78/562701178.db2.gz XBMBHXSIWSUYDK-MHZLTWQESA-N 1 3 529.791 4.863 1 0 KJAFHO CN1CCN(CCC(=O)N[C@@H]2CC3([NH+]4CCCCC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000058660445 562701404 /nfs/dbraw/zinc/70/14/04/562701404.db2.gz QYIQPSSWHKZILG-UZBSQRRVSA-N 1 3 514.758 4.715 1 0 KJAFHO CCC[NH+]1CCC(N2C[C@@H](NCc3ccc(OCc4ccccc4)cc3)C[C@H]2C(=O)NCCc2ccc3c(c2)OCO3)CC1 ZINC000059790637 562702254 /nfs/dbraw/zinc/70/22/54/562702254.db2.gz CTZFANYEKDIXBZ-DITALETJSA-N 1 3 598.788 4.760 1 0 KJAFHO CN(C)CCN1CCN(C(=O)C(C[NH3+])(Cc2ccc(C(C)(C)C)cc2)Cc2ccc(C(C)(C)C)cc2)CC1 ZINC000066078587 562710483 /nfs/dbraw/zinc/71/04/83/562710483.db2.gz FXHOKTWISZVYNG-UHFFFAOYSA-N 1 3 520.806 4.718 1 0 KJAFHO CCCN(CCC)C(=O)c1cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)cc([C@H](C)N)c1 ZINC000070631559 562716428 /nfs/dbraw/zinc/71/64/28/562716428.db2.gz HENCXFZEUKJRBP-IBJFMNDQSA-N 1 3 610.746 4.747 1 0 KJAFHO COc1cc2c(cc1OCCOCCN(C)C)nc(C1CCCCC1)nc2NC1CC[NH+](C(C)C)CC1 ZINC000072118725 562723650 /nfs/dbraw/zinc/72/36/50/562723650.db2.gz AOUKSAFLYFTXJC-UHFFFAOYSA-N 1 3 513.727 4.928 1 0 KJAFHO COc1c(OC2CCN(C)CC2)ccc2cc(NC(=O)C/C=C/CC(=O)Nc3cc4ccc(OC5CC[NH+](C)CC5)c(OC)c4oc3=O)c(=O)oc21 ZINC000072180604 562732564 /nfs/dbraw/zinc/73/25/64/562732564.db2.gz SNEGKIFFYNDHFA-AATRIKPKSA-N 1 3 716.788 4.776 1 0 KJAFHO CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CC[NH2+]Cc1ccc(Cl)cc1 ZINC000082181660 562741844 /nfs/dbraw/zinc/74/18/44/562741844.db2.gz OTQBPUFJWXXQDR-MCWJOJKXSA-N 1 3 644.260 4.978 1 0 KJAFHO CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CC[NH2+]Cc1ccc(C)cc1 ZINC000082181706 562741868 /nfs/dbraw/zinc/74/18/68/562741868.db2.gz NTONSIJVBYVWAO-ORDGYQPLSA-N 1 3 623.842 4.633 1 0 KJAFHO CC[C@H]([NH2+]C)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CCNCc1cc(F)cc(F)c1 ZINC000082181754 562741962 /nfs/dbraw/zinc/74/19/62/562741962.db2.gz IJARXYCZSFMVRI-ANAOGEIGSA-N 1 3 645.795 4.603 1 0 KJAFHO CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CC[NH2+]Cc1ccccc1C ZINC000082182092 562742070 /nfs/dbraw/zinc/74/20/70/562742070.db2.gz QYECFARCXNQNIC-ZUYLYXQESA-N 1 3 623.842 4.633 1 0 KJAFHO CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CC[NH2+]Cc1cccc(C)c1 ZINC000082182121 562742102 /nfs/dbraw/zinc/74/21/02/562742102.db2.gz QEYBJXMORXQWQF-ORDGYQPLSA-N 1 3 623.842 4.633 1 0 KJAFHO CC[C@H]([NH2+]C)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CCNCc1ccccc1Cl ZINC000082182190 562742145 /nfs/dbraw/zinc/74/21/45/562742145.db2.gz IPLZSZYYIDNCKU-VMVDRLPDSA-N 1 3 644.260 4.978 1 0 KJAFHO CC[C@H](NC)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CC[NH2+]Cc1cccc(Cl)c1 ZINC000082182191 562742177 /nfs/dbraw/zinc/74/21/77/562742177.db2.gz LUTNLDZCVBTUNF-MCWJOJKXSA-N 1 3 644.260 4.978 1 0 KJAFHO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(NC(=O)NCCCN3CCN(C4CCCCC4)CC3)c2)C1C(=O)OC ZINC000084410028 562743028 /nfs/dbraw/zinc/74/30/28/562743028.db2.gz BRCOHFWXLLNYRS-SVNRFNMRSA-N 1 3 567.731 4.570 1 0 KJAFHO CN1CCN(Cc2ccc(C(=O)Nc3ccc(CNc4nc(NCCC[NH+](C)C)nc5ccccc54)cc3)cc2)CC1 ZINC000084586663 562743432 /nfs/dbraw/zinc/74/34/32/562743432.db2.gz PISIDYIMJYUTHL-UHFFFAOYSA-N 1 3 566.754 4.605 1 0 KJAFHO Brc1cnc2nc(-c3ccc(OCCN4CCCCC4)cc3)[nH]c2c1NCC1CC[NH2+]CC1 ZINC000084597044 562743912 /nfs/dbraw/zinc/74/39/12/562743912.db2.gz BRHAIUXYHUZNFP-UHFFFAOYSA-N 1 3 513.484 4.664 1 0 KJAFHO C[NH+](C)CCCNc1c2[nH]c(-c3ccc(OCCN4CCCCC4)cc3)nc2ncc1Br ZINC000084616425 562744612 /nfs/dbraw/zinc/74/46/12/562744612.db2.gz WMTSXEYIPRFKBI-UHFFFAOYSA-N 1 3 501.473 4.616 1 0 KJAFHO C[C@@H]1[NH2+][C@H]([C@H]2CC[C@@H]3CCCCC[C@@](O)(CC(=O)[O-])C[NH2+][C@@]4(C)CCN[C@H](Cc5cccc(c5)C[C@@H]3C2)C4)CC[C@H]1O ZINC000085488007 560075931 /nfs/dbraw/zinc/07/59/31/560075931.db2.gz MCSHTMKEPOCUNB-ORDDRWNKSA-N 1 3 583.858 4.576 1 0 biogenic,in-vitro KJAFHO CCNCOc1cc(OCC[NH2+]C)c2c3c1[C@@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC2CCCC2)c1)CO4 ZINC000085567494 565142815 /nfs/dbraw/zinc/14/28/15/565142815.db2.gz KDUGTKIMRLNHGE-BUEDQJMWSA-N 1 3 647.769 4.658 1 0 biogenic,in-vitro KJAFHO CCCCC[C@H](CCC)C[C@H](C[C@@H](OC(=O)[C@H](CNC)NC)C1(Cc2ccc(O)c(OC)c2)CC[NH2+]CC1)OC(C)=O ZINC000085596800 560063238 /nfs/dbraw/zinc/06/32/38/560063238.db2.gz FOGGWUYNRZLSDN-CRNZTWHPSA-N 1 3 591.834 4.741 1 0 biogenic,in-vitro KJAFHO CCC1=C[C@@H]2CN(C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)CNC(C)=O)C2 ZINC000095539753 562755255 /nfs/dbraw/zinc/75/52/55/562755255.db2.gz MYPWNZJNRVBSTA-WIKZPUGXSA-N 1 3 806.017 4.759 1 0 KJAFHO CCC1=C[C@@H]2CN(C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)CNC(C)=O)C2 ZINC000095539753 562755254 /nfs/dbraw/zinc/75/52/54/562755254.db2.gz MYPWNZJNRVBSTA-WIKZPUGXSA-N 1 3 806.017 4.759 1 0 KJAFHO COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CCNC(=O)CCCC(=O)NCCC2CC[NH+](CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)CC1 ZINC000095543135 562757095 /nfs/dbraw/zinc/75/70/95/562757095.db2.gz WFWSNKCYLXYVKA-UHFFFAOYSA-N 1 3 807.817 4.796 1 0 KJAFHO [NH3+]CCCC[C@H](N[C@H](CNC(=O)NCc1ccc(Cl)cc1Cl)Cc1ccccc1)C(=O)NCc1ccccc1 ZINC000095564927 562764511 /nfs/dbraw/zinc/76/45/11/562764511.db2.gz POPAXWGWPRBCGS-XCZPVHLTSA-N 1 3 570.565 4.808 1 0 KJAFHO [NH3+]CCCC[C@H](N[C@@H](CNC(=O)NCc1ccc(Cl)cc1Cl)Cc1ccccc1)C(=O)NCc1ccccc1 ZINC000095566027 562764747 /nfs/dbraw/zinc/76/47/47/562764747.db2.gz POPAXWGWPRBCGS-IAPPQJPRSA-N 1 3 570.565 4.808 1 0 KJAFHO CCC1=C[C@H]2CN(C1)CCc1c3cccc(F)c3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095575808 562770415 /nfs/dbraw/zinc/77/04/15/562770415.db2.gz PMPBXBUAFBJPPJ-AGJHSZMPSA-N 1 3 810.964 4.935 1 0 KJAFHO CCC1=C[C@H]2CN(C1)CCc1c3cccc(F)c3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095575808 562770414 /nfs/dbraw/zinc/77/04/14/562770414.db2.gz PMPBXBUAFBJPPJ-AGJHSZMPSA-N 1 3 810.964 4.935 1 0 KJAFHO CCC1=C[C@H]2CN(C1)CCc1c3cc(F)ccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095575817 562770484 /nfs/dbraw/zinc/77/04/84/562770484.db2.gz IENQGDZVEMPBEM-AGJHSZMPSA-N 1 3 810.964 4.935 1 0 KJAFHO CCC1=C[C@H]2CN(C1)CCc1c3cc(F)ccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095575817 562770483 /nfs/dbraw/zinc/77/04/83/562770483.db2.gz IENQGDZVEMPBEM-AGJHSZMPSA-N 1 3 810.964 4.935 1 0 KJAFHO COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCOCCOCC[NH2+]C13CC4C[C@@](C)(C1)C[C@](C)(C4)C3)C2 ZINC000095578756 562771374 /nfs/dbraw/zinc/77/13/74/562771374.db2.gz NWTKQFTXRMPAJC-AIMWIADMSA-N 1 3 566.783 4.592 1 0 KJAFHO COc1ccc2c3c1O[C@H]1C[C@@H](O)C=C[C@@]31CCN(CCOCC[NH2+]C13CC4C[C@@](C)(C1)C[C@](C)(C4)C3)C2 ZINC000095579354 562771519 /nfs/dbraw/zinc/77/15/19/562771519.db2.gz YBWGNQBCHVCNFS-BWELLIPCSA-N 1 3 522.730 4.576 1 0 KJAFHO CCC1=CC2CN(C1)CCc1c3cc(O)ccc3[nH]c1C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C34CC[N@H+]3CC=CC(CC)(C34)C(OC(C)=O)C1(O)C(=O)OC)C2 ZINC000095579874 562771737 /nfs/dbraw/zinc/77/17/37/562771737.db2.gz HMWKIBTUCVHUOZ-AGJHSZMPSA-N 1 3 808.973 4.502 1 0 KJAFHO CCC1=CC2CN(C1)CCc1c3cc(O)ccc3[nH]c1C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C34CC[N@@H+]3CC=CC(CC)(C34)C(OC(C)=O)C1(O)C(=O)OC)C2 ZINC000095579874 562771736 /nfs/dbraw/zinc/77/17/36/562771736.db2.gz HMWKIBTUCVHUOZ-AGJHSZMPSA-N 1 3 808.973 4.502 1 0 KJAFHO CCC1=C[C@H]2CN(C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3CC[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095593155 562776164 /nfs/dbraw/zinc/77/61/64/562776164.db2.gz VRCVDFALKJXNOX-JKVZWNDSSA-N 1 3 780.963 4.630 1 0 KJAFHO CCC1=C[C@H]2CN(C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@@H+]3CC[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095593155 562776163 /nfs/dbraw/zinc/77/61/63/562776163.db2.gz VRCVDFALKJXNOX-JKVZWNDSSA-N 1 3 780.963 4.630 1 0 KJAFHO CN1CCC(NC(=O)c2cnc(Nc3cc(Cl)cc(Cl)c3)nc2NC2CCC([NH+](C)C)CC2)CC1 ZINC000095593559 562776272 /nfs/dbraw/zinc/77/62/72/562776272.db2.gz SQKBBDOFPPNVCL-UHFFFAOYSA-N 1 3 520.509 4.636 1 0 KJAFHO CC[C@]1(O)C[C@H]2CN(C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3CCC[C@@](CC)(C[C@]1(O)C(=O)OC)[C@H]34)C2 ZINC000095594958 562776586 /nfs/dbraw/zinc/77/65/86/562776586.db2.gz RQKNVXDUXUNJOZ-UDMDOTTKSA-N 1 3 754.969 4.673 1 0 KJAFHO CC[C@]1(O)C[C@H]2CN(C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@@H+]3CCC[C@@](CC)(C[C@]1(O)C(=O)OC)[C@H]34)C2 ZINC000095594958 562776585 /nfs/dbraw/zinc/77/65/85/562776585.db2.gz RQKNVXDUXUNJOZ-UDMDOTTKSA-N 1 3 754.969 4.673 1 0 KJAFHO CCC1(O)CC2C[N@@H+](C1)CCc1c3ccccc3[nH]c1C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C34CCCN3CC=CC(CC)(CC1(O)C(=O)OC)C34)C2 ZINC000095595549 562776735 /nfs/dbraw/zinc/77/67/35/562776735.db2.gz DSISYKFNZBAGNU-JVHYHWFUSA-N 1 3 766.980 4.839 1 0 KJAFHO CCC1(O)CC2C[N@H+](C1)CCc1c3ccccc3[nH]c1C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C34CCCN3CC=CC(CC)(CC1(O)C(=O)OC)C34)C2 ZINC000095595549 562776734 /nfs/dbraw/zinc/77/67/34/562776734.db2.gz DSISYKFNZBAGNU-JVHYHWFUSA-N 1 3 766.980 4.839 1 0 KJAFHO CN1CCC(NC(=O)c2cnc(NCc3cc(Cl)ccc3Cl)nc2NC2CCC([NH+](C)C)CC2)CC1 ZINC000095596994 562777158 /nfs/dbraw/zinc/77/71/58/562777158.db2.gz LQMDBOVNAUGROB-UHFFFAOYSA-N 1 3 534.536 4.504 1 0 KJAFHO CC[C@]12CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@@]34CCN([C@H]3c5cc6c(cc5O[C@H]3[C@@H]1O)NC1=C(C(=O)OC)C[C@@]3(CC)C=CC[N@@H+]5CC[C@]61[C@H]53)[C@@H]42 ZINC000095615238 562787186 /nfs/dbraw/zinc/78/71/86/562787186.db2.gz XVLKCTCGGIJHCK-GXLFRJOSSA-N 1 3 778.903 4.786 1 0 KJAFHO CC[C@]12CC(C(=O)OC)=C3Nc4c(cc(O)c(OC)c4OC)[C@@]34CCN([C@H]3c5cc6c(cc5O[C@H]3[C@@H]1O)NC1=C(C(=O)OC)C[C@@]3(CC)C=CC[N@H+]5CC[C@]61[C@H]53)[C@@H]42 ZINC000095615238 562787185 /nfs/dbraw/zinc/78/71/85/562787185.db2.gz XVLKCTCGGIJHCK-GXLFRJOSSA-N 1 3 778.903 4.786 1 0 KJAFHO CC[C@@H]1C[C@H]2C[N@@H+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CCN3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095615901 562787647 /nfs/dbraw/zinc/78/76/47/562787647.db2.gz AGKYIOIIEPFTEV-VSBPWMKXSA-N 1 3 794.990 4.876 1 0 KJAFHO CC[C@@H]1C[C@H]2C[N@H+](C1)CCc1c3ccccc3[nH]c1[C@@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CCN3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095615901 562787646 /nfs/dbraw/zinc/78/76/46/562787646.db2.gz AGKYIOIIEPFTEV-VSBPWMKXSA-N 1 3 794.990 4.876 1 0 KJAFHO C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)CCC[NH+](C)C)cc2C1=O ZINC000095849915 562789491 /nfs/dbraw/zinc/78/94/91/562789491.db2.gz SEVZIESSWVVYFW-YGIZDMHFSA-N 1 3 586.777 4.986 1 0 KJAFHO C[C@H](CO)N1C[C@H](C)[C@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)CCC[NH+](C)C)cc2C1=O ZINC000095852698 562789596 /nfs/dbraw/zinc/78/95/96/562789596.db2.gz SEVZIESSWVVYFW-REYAJUCUSA-N 1 3 586.777 4.986 1 0 KJAFHO C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(-c3ccccc3)cc2)Oc2ccc(NC(=O)CCC[NH+](C)C)cc2C1=O ZINC000095861906 562789678 /nfs/dbraw/zinc/78/96/78/562789678.db2.gz SEVZIESSWVVYFW-RROHFTNDSA-N 1 3 586.777 4.986 1 0 KJAFHO COc1cc2c(cc1OCCC[NH+]1CCCC1)nc(N1CCC(F)(F)CC1)nc2NC1CCN(C2CC2)CC1 ZINC000096285774 562795926 /nfs/dbraw/zinc/79/59/26/562795926.db2.gz JQGOVQUEQSAZSW-UHFFFAOYSA-N 1 3 544.691 4.777 1 0 KJAFHO CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[N@@H+](C[C@@H]8CCC[C@@H]87)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000096904529 562798383 /nfs/dbraw/zinc/79/83/83/562798383.db2.gz BVZJASHAPBDRHL-OWNQDPBWSA-N 1 3 807.001 4.876 1 0 KJAFHO CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[N@H+](C[C@@H]8CCC[C@@H]87)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000096904529 562798382 /nfs/dbraw/zinc/79/83/82/562798382.db2.gz BVZJASHAPBDRHL-OWNQDPBWSA-N 1 3 807.001 4.876 1 0 KJAFHO CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c4cc(-c5ccc(C[NH+](C)C)cc5)ccc4oc32)cc1 ZINC000103135368 562814450 /nfs/dbraw/zinc/81/44/50/562814450.db2.gz YYIWRADDZFRRKI-UHFFFAOYSA-N 1 3 553.663 4.733 1 0 KJAFHO CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c4cc(-c5ccc6c(c5)CC[N@H+](C)C6)ccc4oc32)cc1 ZINC000103135371 562814454 /nfs/dbraw/zinc/81/44/54/562814454.db2.gz SUZBXENFNZNMOX-UHFFFAOYSA-N 1 3 565.674 4.659 1 0 KJAFHO CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c4cc(-c5ccc6c(c5)CC[N@@H+](C)C6)ccc4oc32)cc1 ZINC000103135371 562814453 /nfs/dbraw/zinc/81/44/53/562814453.db2.gz SUZBXENFNZNMOX-UHFFFAOYSA-N 1 3 565.674 4.659 1 0 KJAFHO CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c4ccc(-c5ccc(C[NH+](C)C)cc5)cc4oc32)cc1 ZINC000103135374 562814429 /nfs/dbraw/zinc/81/44/29/562814429.db2.gz FMIMCCILSQWUOD-UHFFFAOYSA-N 1 3 553.663 4.733 1 0 KJAFHO CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c4ccc(-c5ccc6c(c5)CC[N@H+](C)C6)cc4oc32)cc1 ZINC000103135377 562814436 /nfs/dbraw/zinc/81/44/36/562814436.db2.gz SPNDPJKIQMYEMJ-UHFFFAOYSA-N 1 3 565.674 4.659 1 0 KJAFHO CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c4ccc(-c5ccc6c(c5)CC[N@@H+](C)C6)cc4oc32)cc1 ZINC000103135377 562814435 /nfs/dbraw/zinc/81/44/35/562814435.db2.gz SPNDPJKIQMYEMJ-UHFFFAOYSA-N 1 3 565.674 4.659 1 0 KJAFHO CO[C@H]1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=[NH+]C[C@H](OC)CN7)cc6[nH]5)cc4)[nH]c3c2)NC1 ZINC000103251435 562820355 /nfs/dbraw/zinc/82/03/55/562820355.db2.gz FXRXYXYTEUSARA-UHFFFAOYSA-N 1 3 532.648 4.713 1 0 KJAFHO Cc1nn(-c2ncccc2C[NH+](C)C)cc1CN1CCC2(CC1)OCC(F)(F)c1cc(Cl)sc12 ZINC000117174092 562829677 /nfs/dbraw/zinc/82/96/77/562829677.db2.gz SFDJJTZAEMARIW-UHFFFAOYSA-N 1 3 508.038 4.966 1 0 KJAFHO O=S(=O)(CCCN1CCCCC1)NCCOc1ccc2c(c1)[C@H](C1(c3ccc(Cl)cc3)CCC1)[NH2+]CC2 ZINC000117348222 562829758 /nfs/dbraw/zinc/82/97/58/562829758.db2.gz BYGFMUZDSHTZFM-MUUNZHRXSA-N 1 3 546.177 4.823 1 0 KJAFHO O=S(=O)(CCCN1CCCCC1)NCCOc1ccc2c(c1)[C@@H](C1(c3ccc(Cl)cc3)CCC1)[NH2+]CC2 ZINC000117348224 562829775 /nfs/dbraw/zinc/82/97/75/562829775.db2.gz BYGFMUZDSHTZFM-NDEPHWFRSA-N 1 3 546.177 4.823 1 0 KJAFHO COc1ccc(Nc2ccc(CC[NH2+]C[C@H](O)c3ccc([O-])c4[nH]c(=O)ccc34)cc2)cc1-c1cccc(C[NH3+])c1 ZINC000136126034 562831153 /nfs/dbraw/zinc/83/11/53/562831153.db2.gz BBKQWNRTHAAOCF-PMERELPUSA-N 1 3 550.659 4.977 1 0 KJAFHO COc1ccc(Nc2ccc(CC[NH2+]C[C@H](O)c3ccc([O-])c4[nH]c(=O)ccc34)cc2)cc1-c1ccc(C[NH3+])cc1 ZINC000138675301 562832115 /nfs/dbraw/zinc/83/21/15/562832115.db2.gz SKADTYBOPRWKKH-PMERELPUSA-N 1 3 550.659 4.977 1 0 KJAFHO Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1Nc1ncnc2c(N)nc(N3CCN(CC4CC[NH+](C)CC4)CC3)nc12 ZINC000140578321 562833165 /nfs/dbraw/zinc/83/31/65/562833165.db2.gz GLDGQUZQFAYCQR-UHFFFAOYSA-N 1 3 634.711 4.789 1 0 KJAFHO CN1CCN(CCCNC(=O)[C@@H]2[NH2+][C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)c(F)cc43)[C@H]2c2cccc(Cl)c2)CC1 ZINC000144420513 562836220 /nfs/dbraw/zinc/83/62/20/562836220.db2.gz QBCPQASVBPBTIQ-LIGWSQQPSA-N 1 3 604.598 4.637 1 0 KJAFHO CN1CC[C@@H]([N@@H+](C)CC2CCN(c3nc(NCCN4CCCC4)nc4scc(-c5ccccc5)c43)CC2)C1 ZINC000146486256 562838622 /nfs/dbraw/zinc/83/86/22/562838622.db2.gz RDACEUVICKCWOY-RUZDIDTESA-N 1 3 533.790 4.718 1 0 KJAFHO CN1CC[C@@H]([N@H+](C)CC2CCN(c3nc(NCCN4CCCC4)nc4scc(-c5ccccc5)c43)CC2)C1 ZINC000146486256 562838621 /nfs/dbraw/zinc/83/86/21/562838621.db2.gz RDACEUVICKCWOY-RUZDIDTESA-N 1 3 533.790 4.718 1 0 KJAFHO CN1CC[C@H]([N@@H+](C)CC2CCN(c3nc(NCCN4CCCC4)nc4scc(-c5ccccc5)c43)CC2)C1 ZINC000146486474 562838615 /nfs/dbraw/zinc/83/86/15/562838615.db2.gz RDACEUVICKCWOY-VWLOTQADSA-N 1 3 533.790 4.718 1 0 KJAFHO CN1CC[C@H]([N@H+](C)CC2CCN(c3nc(NCCN4CCCC4)nc4scc(-c5ccccc5)c43)CC2)C1 ZINC000146486474 562838614 /nfs/dbraw/zinc/83/86/14/562838614.db2.gz RDACEUVICKCWOY-VWLOTQADSA-N 1 3 533.790 4.718 1 0 KJAFHO CC(C)(C)C[C@H]1N[C@@H](C(=O)NC2CC[NH2+]CC2)[C@H](c2cccc(Cl)c2F)[C@@]12C(=O)Nc1cc(Cl)ccc12 ZINC000146894257 562838895 /nfs/dbraw/zinc/83/88/95/562838895.db2.gz QWGGQSWRWUTYCU-WZRJCJTJSA-N 1 3 547.502 4.751 1 0 KJAFHO Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN(C)C)cc3)cc(N(C)[C@H]3CC[C@@H]([NH3+])CC3)c2C)c(=O)[nH]1 ZINC000147082479 562839113 /nfs/dbraw/zinc/83/91/13/562839113.db2.gz PQSDNJCKOHBTOS-MCZWQBSQSA-N 1 3 529.729 4.665 1 0 KJAFHO CN1CCN(CCCNC(=O)[C@@H]2[NH2+][C@H](CC(C)(C)C)[C@]3(C(=O)Nc4cc(Cl)ccc43)[C@H]2c2cccc(Cl)c2F)CC1 ZINC000147084596 562839107 /nfs/dbraw/zinc/83/91/07/562839107.db2.gz MEOBCNLOCHKAIY-OHMLLRHZSA-N 1 3 604.598 4.637 1 0 KJAFHO Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1ncnc2c(N)nc(N3CCN(CC4CC[NH+](C)CC4)CC3)nc12 ZINC000148048355 562840002 /nfs/dbraw/zinc/84/00/02/562840002.db2.gz ZPIVRBQBUIRPMR-UHFFFAOYSA-N 1 3 634.711 4.789 1 0 KJAFHO Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccn2)cc1Nc1ncnc2cnc(N3CCN(CC4CC[NH+](C)CC4)CC3)nc21 ZINC000148331454 562841060 /nfs/dbraw/zinc/84/10/60/562841060.db2.gz UFVAWXSLPRDQSI-UHFFFAOYSA-N 1 3 620.684 4.602 1 0 KJAFHO CN(C)CCN1CCN(c2ncc3cc(-c4ccccc4)c(-c4ccc(C[NH+]5CCC(c6nc(-c7cc[n+]([O-])cc7)n[nH]6)CC5)cc4)nc3n2)CC1 ZINC000150371766 562843367 /nfs/dbraw/zinc/84/33/67/562843367.db2.gz PERUTFYTKYMERA-UHFFFAOYSA-N 1 3 695.876 4.841 1 0 KJAFHO O=c1ccc2c([C@@H](O)C[NH2+]CCc3ccc(CC[NH+]4CCC(Cn5cnc(C(O)(c6ccccc6)c6ccccc6)n5)CC4)cc3)ccc([O-])c2[nH]1 ZINC000164942536 562849806 /nfs/dbraw/zinc/84/98/06/562849806.db2.gz HCEFKOKLPKFQMI-LHEWISCISA-N 1 3 698.868 4.930 1 0 KJAFHO COc1ccc(NC(=O)c2ccc(C)c(Nc3ncnc4c(N)nc(N5CCN(CC6CC[NH+](C)CC6)CC5)nc34)c2)cc1C(F)(F)F ZINC000165254597 562849916 /nfs/dbraw/zinc/84/99/16/562849916.db2.gz FXKHIHYOTSLSAE-UHFFFAOYSA-N 1 3 664.737 4.798 1 0 KJAFHO Cc1ccc(C(=O)Nc2ccc3c(c2)C(C)(C)C(=O)N3CCN2CCCC2)cc1Nc1ncnc2cnc(N3CCC[N@H+](C)CC3)nc21 ZINC000165268549 562850010 /nfs/dbraw/zinc/85/00/10/562850010.db2.gz WLRMBDVZTCUJEG-UHFFFAOYSA-N 1 3 648.816 4.586 1 0 KJAFHO Cc1ccc(C(=O)Nc2ccc3c(c2)C(C)(C)C(=O)N3CCN2CCCC2)cc1Nc1ncnc2cnc(N3CCC[N@@H+](C)CC3)nc21 ZINC000165268549 562850009 /nfs/dbraw/zinc/85/00/09/562850009.db2.gz WLRMBDVZTCUJEG-UHFFFAOYSA-N 1 3 648.816 4.586 1 0 KJAFHO Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncnc2c(N)nc(N3CCN(CC4CC[NH+](C)CC4)CC3)nc12 ZINC000166170226 562850315 /nfs/dbraw/zinc/85/03/15/562850315.db2.gz XFMKDNKSJYLMGH-UHFFFAOYSA-N 1 3 634.711 4.789 1 0 KJAFHO CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[N@@H+](C[C@@H]8CCC[C@@H]87)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000169298258 562852652 /nfs/dbraw/zinc/85/26/52/562852652.db2.gz BVZJASHAPBDRHL-DHXVWPRVSA-N 1 3 807.001 4.876 1 0 KJAFHO CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@H]7C[N@H+](C[C@@H]8CCC[C@@H]87)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000169298258 562852651 /nfs/dbraw/zinc/85/26/51/562852651.db2.gz BVZJASHAPBDRHL-DHXVWPRVSA-N 1 3 807.001 4.876 1 0 KJAFHO C[NH+](C)CCN1CCN(C2=Nc3ccccc3[C@@H](CC(=O)NCc3ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc3)N2c2ccc(-c3ccccc3)cc2)CC1 ZINC000169307079 562853681 /nfs/dbraw/zinc/85/36/81/562853681.db2.gz GHNOAVACUUOLQQ-DIPNUNPCSA-N 1 3 757.983 4.514 1 0 KJAFHO C[NH+](C)CCN1CCN(C2=Nc3ccccc3[C@H](CC(=O)NCc3ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc3)N2c2ccc(-c3ccccc3)cc2)CC1 ZINC000169307080 562853686 /nfs/dbraw/zinc/85/36/86/562853686.db2.gz GHNOAVACUUOLQQ-QNGWXLTQSA-N 1 3 757.983 4.514 1 0 KJAFHO COc1ccc(Nc2ccc(CC[NH2+]C[C@H](O)c3ccc([O-])c4[nH]c(=O)ccc34)cc2)cc1-c1ccccc1C[NH3+] ZINC000169330017 562858625 /nfs/dbraw/zinc/85/86/25/562858625.db2.gz QUIWZJSYFWGPPN-PMERELPUSA-N 1 3 550.659 4.977 1 0 KJAFHO COc1c(Br)cc(-c2cccc(/C=C/C(=O)NCCCN(C)CCC[NH3+])c2)cc1Br ZINC000169346606 562861850 /nfs/dbraw/zinc/86/18/50/562861850.db2.gz XULGPXITGHLMFM-CMDGGOBGSA-N 1 3 539.312 4.687 1 0 KJAFHO CC(C)([NH3+])c1cccc(CC(=O)Nc2nnc(CCCCC(=N)CCC(=N)NC(=O)Cc3ccccc3)s2)c1 ZINC000169698661 562867439 /nfs/dbraw/zinc/86/74/39/562867439.db2.gz RTSOBXZZQRSYIB-UHFFFAOYSA-N 1 3 547.729 4.762 1 0 KJAFHO Nc1nc(-c2ccc(CCN3CC[NH+](CCCCN4CCN(c5ccccc5Cl)CC4)CC3)cc2)cs1 ZINC000299831434 562885598 /nfs/dbraw/zinc/88/55/98/562885598.db2.gz IWMGZIFTTAPDTH-UHFFFAOYSA-N 1 3 539.193 4.808 1 0 KJAFHO Nc1nc(-c2ccc(CCN3CCN(CCCCN4CCN(c5ccccc5Cl)CC4)CC3)cc2)cs1 ZINC000299831434 562885597 /nfs/dbraw/zinc/88/55/97/562885597.db2.gz IWMGZIFTTAPDTH-UHFFFAOYSA-N 1 3 539.193 4.808 1 0 KJAFHO CNc1nc(-c2ccc(CC[NH+]3CCN(CCCN4CCN(c5ccccc5Cl)CC4)CC3)cc2)cs1 ZINC000299835021 562886726 /nfs/dbraw/zinc/88/67/26/562886726.db2.gz VDHDNMNYXSXPRO-UHFFFAOYSA-N 1 3 539.193 4.878 1 0 KJAFHO COc1cc(C[NH2+]CCCN2CCN(CC(c3ccccc3)c3ccccc3)CC2)cc(OC)c1OC ZINC000299856133 562891867 /nfs/dbraw/zinc/89/18/67/562891867.db2.gz HZRJARBNGRXUJE-UHFFFAOYSA-N 1 3 503.687 4.642 1 0 KJAFHO CC(C)(C)[NH2+]C[C@@H](O)CN1CN(c2ccccc2)C2(CCN(CCc3ccccc3-c3cccs3)CC2)C1=O ZINC000299868828 562895174 /nfs/dbraw/zinc/89/51/74/562895174.db2.gz SKSGDFOLUKOKPF-HHHXNRCGSA-N 1 3 546.781 4.848 1 0 KJAFHO O=C(CCNCc1ccc(Cl)c(Cl)c1)N(CC[NH2+]CCc1ccc(O)c2c1OCC(=O)N2)C1CCCCC1 ZINC000473109455 562898496 /nfs/dbraw/zinc/89/84/96/562898496.db2.gz RRYBKSAFYZHKER-UHFFFAOYSA-N 1 3 563.526 4.503 1 0 KJAFHO COCCOc1cc2ncnc(Nc3ccc(NC(=O)/C=C/CN(C)C)c(C(F)(F)F)c3)c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000473127362 562899866 /nfs/dbraw/zinc/89/98/66/562899866.db2.gz WBQXMUQWWMPSJG-CDJQDVQCSA-N 1 3 615.657 4.530 1 0 KJAFHO COCCOc1cc2ncnc(Nc3ccc(NC(=O)/C=C/C[NH+](C)C)c(C(F)(F)F)c3)c2cc1NC(=O)/C=C/CN(C)C ZINC000473127362 562899865 /nfs/dbraw/zinc/89/98/65/562899865.db2.gz WBQXMUQWWMPSJG-CDJQDVQCSA-N 1 3 615.657 4.530 1 0 KJAFHO CCN(c1cc(-c2ccc(N3CCNCC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)[C@H]1CC[C@H]([NH+](C)C)CC1 ZINC000473244931 562904876 /nfs/dbraw/zinc/90/48/76/562904876.db2.gz QBCNRVMPHQNKSE-OGESRWMOSA-N 1 3 599.824 4.813 1 0 KJAFHO N[C@@H](CCC(=O)OCc1ccccc1)C(=O)NCCCCCCCCCCCCNC(=O)[C@@H]([NH3+])CCC(=O)OCc1ccccc1 ZINC000653689030 562906652 /nfs/dbraw/zinc/90/66/52/562906652.db2.gz ORIFFPVOTUFNDV-ACHIHNKUSA-N 1 3 638.850 4.822 1 0 KJAFHO NC(=[NH2+])c1cccc(N2C[C@H](OCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1 ZINC000653745694 562910353 /nfs/dbraw/zinc/91/03/53/562910353.db2.gz MEELSFYQUGSNNK-GDLZYMKVSA-N 1 3 511.670 4.710 1 0 KJAFHO NC(=[NH2+])c1cccc(N2C[C@@H](OCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1 ZINC000653745695 562910356 /nfs/dbraw/zinc/91/03/56/562910356.db2.gz MEELSFYQUGSNNK-LJAQVGFWSA-N 1 3 511.670 4.710 1 0 KJAFHO NC(=[NH2+])c1cccc(N2C[C@H](COCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1 ZINC000653746433 562910386 /nfs/dbraw/zinc/91/03/86/562910386.db2.gz SNXRYLUCKVDDCE-MUUNZHRXSA-N 1 3 525.697 4.958 1 0 KJAFHO NC(=[NH2+])c1cccc(N2C[C@@H](COCc3ccccc3)CN(CC3CCN(Cc4ccccc4)CC3)C2=O)c1 ZINC000653746434 562910431 /nfs/dbraw/zinc/91/04/31/562910431.db2.gz SNXRYLUCKVDDCE-NDEPHWFRSA-N 1 3 525.697 4.958 1 0 KJAFHO COc1ccc(Cn2c([C@@H](Cc3c[nH]c4ccccc34)NC(C)=O)nnc2[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](N)CCCC[NH3+])cc1 ZINC000653856872 562915731 /nfs/dbraw/zinc/91/57/31/562915731.db2.gz VLDXIRYGXGIOAY-FSRLPRDNSA-N 1 3 675.838 4.574 1 0 KJAFHO COc1cc2[nH+]c(NCCC3CCOCC3)cc(Nc3cnc(OCCN(C)C)c(F)c3)c2cc1OC ZINC000653861182 562915998 /nfs/dbraw/zinc/91/59/98/562915998.db2.gz VETFIPJIJDAZKG-UHFFFAOYSA-N 1 3 513.614 4.699 1 0 KJAFHO O=C(c1ccc(O[C@H]2CC[NH2+]C2)c(C2CCCCC2)c1)N1CCN(C(=O)c2cc(N3CCNCC3)cc(C(F)(F)F)c2)CC1 ZINC000653891099 562917222 /nfs/dbraw/zinc/91/72/22/562917222.db2.gz CTDDOTQAPICRTO-NDEPHWFRSA-N 1 3 613.725 4.502 1 0 KJAFHO