smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C(=O)c1cccc(CN)c1)[C@H](Cc1ccc2ccccc2c1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(N)=O ZINC000003951194 561690493 /nfs/dbraw/zinc/69/04/93/561690493.db2.gz DHZUTXNYEXPGFC-LBFZIJHGSA-N 1 3 650.824 3.151 1 0 KGAFHO CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(C(N)=[NH2+])cc1)C(=O)c1nc2ccccc2s1 ZINC000014954544 561746962 /nfs/dbraw/zinc/74/69/62/561746962.db2.gz ZPJOWKKJECJXID-NXCFDTQHSA-N 1 3 582.730 3.312 1 0 KGAFHO CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cccc(C(N)=[NH2+])c1)C(=O)c1nc2ccccc2s1 ZINC000014954549 561746953 /nfs/dbraw/zinc/74/69/53/561746953.db2.gz ITGDBUIAXWXUNV-NXCFDTQHSA-N 1 3 582.730 3.312 1 0 KGAFHO CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cccc(C(N)=[NH2+])c1)C(=O)c1nc2ccccc2s1 ZINC000014954554 561746996 /nfs/dbraw/zinc/74/69/96/561746996.db2.gz ITGDBUIAXWXUNV-CYXNTTPDSA-N 1 3 582.730 3.312 1 0 KGAFHO CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC[NH2+]C)C(=O)c1nc2ccccc2s1 ZINC000014954567 561747180 /nfs/dbraw/zinc/74/71/80/561747180.db2.gz BBMSXOFCPWEDJA-VXNXHJTFSA-N 1 3 535.714 3.175 1 0 KGAFHO CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCC[NH2+]C)C(=O)c1nc2ccccc2s1 ZINC000014954571 561747174 /nfs/dbraw/zinc/74/71/74/561747174.db2.gz BBMSXOFCPWEDJA-SMIHKQSGSA-N 1 3 535.714 3.175 1 0 KGAFHO CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)c1nc2ccccc2s1)C1CCC([NH3+])CC1 ZINC000014954754 561747305 /nfs/dbraw/zinc/74/73/05/561747305.db2.gz OLRAXPHQDQSAAM-ZYCXTIEXSA-N 1 3 547.725 3.303 1 0 KGAFHO COCCCOc1cc(C[C@@H](C[C@H]([NH3+])[C@@H](O)C[C@@H](C)C(=O)NCCN2CCC(OC)CC2)C(C)C)ccc1OC ZINC000014967578 561750074 /nfs/dbraw/zinc/75/00/74/561750074.db2.gz HJUPWBWKFVEKNP-DEKSYSNASA-N 1 3 565.796 3.257 1 0 KGAFHO CN1CC[NH+]=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@@H]2CC(=O)N2CCN(c3ccncc3)CC2)cc1 ZINC000026181150 561771741 /nfs/dbraw/zinc/77/17/41/561771741.db2.gz PCQGTBCWZBDGQE-LJAQVGFWSA-N 1 3 689.242 3.163 1 0 KGAFHO CN1CC[NH+]=C1c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@H]2CC(=O)N2CCN(c3ccncc3)CC2)cc1 ZINC000026181158 561771694 /nfs/dbraw/zinc/77/16/94/561771694.db2.gz PCQGTBCWZBDGQE-GDLZYMKVSA-N 1 3 689.242 3.163 1 0 KGAFHO O=C(CCN1CCCC[C@@H]1CO)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N@H+]3CCCC[C@@H]3CO)ccc1-2 ZINC000026642928 561806969 /nfs/dbraw/zinc/80/69/69/561806969.db2.gz BNVMSUQCMMPETM-DNQXCXABSA-N 1 3 548.684 3.249 1 0 KGAFHO O=C(CCN1CCCC[C@@H]1CO)Nc1ccc2c(c1)C(=O)c1cc(NC(=O)CC[N@@H+]3CCCC[C@@H]3CO)ccc1-2 ZINC000026642928 561806968 /nfs/dbraw/zinc/80/69/68/561806968.db2.gz BNVMSUQCMMPETM-DNQXCXABSA-N 1 3 548.684 3.249 1 0 KGAFHO CCN(CC)C[C@H]1O[C@@H](C[NH+](CC)CC)CO[C@H]2c3nc4c5ccccc5n(C)c4nc3N(C)C(=O)N21 ZINC000026825387 561821825 /nfs/dbraw/zinc/82/18/25/561821825.db2.gz CGKYAZRUSFNWCE-COKJOHSESA-N 1 3 509.655 3.417 1 0 KGAFHO CCn1c2ccccc2c2cc(NC(=O)[C@H](CCCC[NH3+])NC(=O)CNC[C@H](CC(C)C)NC(=O)[C@H](N)C(C)C)ccc21 ZINC000026826294 561821941 /nfs/dbraw/zinc/82/19/41/561821941.db2.gz PQKMHPKUWZQGMT-PPGHQKADSA-N 1 3 593.817 3.471 1 0 KGAFHO CC(=O)Nc1ccc(CNCC2(O)CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000026997746 561833558 /nfs/dbraw/zinc/83/35/58/561833558.db2.gz QHSQQOSVPLHIRM-UHFFFAOYSA-N 1 3 501.635 3.256 1 0 KGAFHO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000027104227 561839524 /nfs/dbraw/zinc/83/95/24/561839524.db2.gz MZZBNDGZTPEYGP-BAKXNGGISA-N 1 3 647.820 3.246 1 0 KGAFHO CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)c1nc2ccccc2s1)C1CCC([NH3+])CC1 ZINC000028113453 561903396 /nfs/dbraw/zinc/90/33/96/561903396.db2.gz OLRAXPHQDQSAAM-WEFMCYAASA-N 1 3 547.725 3.303 1 0 KGAFHO O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2C[NH2+]CCc2cccs2)CC1)[C@@H]1CCN1 ZINC000028397005 561923333 /nfs/dbraw/zinc/92/33/33/561923333.db2.gz ADKXRZJLKVSHGB-RRPNLBNLSA-N 1 3 566.171 3.472 1 0 KGAFHO O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2C[NH2+]CCc2cccs2)CC1)[C@H]1CCN1 ZINC000028397011 561923348 /nfs/dbraw/zinc/92/33/48/561923348.db2.gz ADKXRZJLKVSHGB-KAYWLYCHSA-N 1 3 566.171 3.472 1 0 KGAFHO C[C@@H](NCc1ccccc1N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC[NH3+])CC1 ZINC000028455468 561923614 /nfs/dbraw/zinc/92/36/14/561923614.db2.gz RWXSDGHVYSBGSF-SKCUWOTOSA-N 1 3 563.146 3.498 1 0 KGAFHO C[C@H](NCc1ccccc1N)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC[NH3+])CC1 ZINC000028455471 561923629 /nfs/dbraw/zinc/92/36/29/561923629.db2.gz RWXSDGHVYSBGSF-RBISFHTESA-N 1 3 563.146 3.498 1 0 KGAFHO NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@H]1C[C@@H](C(=O)NCCc2ccc(Cl)cc2Cl)N(Cc2ccc(Cl)cc2Cl)C1 ZINC000028824979 561970223 /nfs/dbraw/zinc/97/02/23/561970223.db2.gz YBNTYYLISGNKJM-VJBMBRPKSA-N 1 3 617.409 3.309 1 0 KGAFHO C[N@H+](CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccccc1)C2 ZINC000028863556 561972308 /nfs/dbraw/zinc/97/23/08/561972308.db2.gz PMLQGDADHNUPJW-UHFFFAOYSA-N 1 3 545.634 3.464 1 0 KGAFHO C[N@@H+](CCc1ccccn1)CCn1c(=O)c2c(n(Cc3c(F)cccc3F)c1=O)CCN(Cc1ccccc1)C2 ZINC000028863556 561972306 /nfs/dbraw/zinc/97/23/06/561972306.db2.gz PMLQGDADHNUPJW-UHFFFAOYSA-N 1 3 545.634 3.464 1 0 KGAFHO Cc1c2ccccc2sc1C[N@H+]1CCc2c(c(=O)n(CCN(C)CCc3ccccn3)c(=O)n2C)C1 ZINC000028864155 561972803 /nfs/dbraw/zinc/97/28/03/561972803.db2.gz RFUTZXKXQWZZAG-UHFFFAOYSA-N 1 3 503.672 3.198 1 0 KGAFHO Cc1c2ccccc2sc1C[N@@H+]1CCc2c(c(=O)n(CCN(C)CCc3ccccn3)c(=O)n2C)C1 ZINC000028864155 561972802 /nfs/dbraw/zinc/97/28/02/561972802.db2.gz RFUTZXKXQWZZAG-UHFFFAOYSA-N 1 3 503.672 3.198 1 0 KGAFHO CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000029252862 562011348 /nfs/dbraw/zinc/01/13/48/562011348.db2.gz JFNZUHIPEPGVHB-ZQUSMLRHSA-N 1 3 635.761 3.434 1 0 KGAFHO CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2c([nH]c1[C@@H]3O5)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000029252862 562011346 /nfs/dbraw/zinc/01/13/46/562011346.db2.gz JFNZUHIPEPGVHB-ZQUSMLRHSA-N 1 3 635.761 3.434 1 0 KGAFHO COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)CCC[NH+](C)C)[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000029412192 562021960 /nfs/dbraw/zinc/02/19/60/562021960.db2.gz AZZQTOYOOWVPOA-AQQYAXHUSA-N 1 3 526.630 3.430 1 0 KGAFHO COc1cc([C@@H]2c3cc4c(cc3[C@@H](CCN(C)CCC[NH+](C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000029412195 562021903 /nfs/dbraw/zinc/02/19/03/562021903.db2.gz AZZQTOYOOWVPOA-SYFBOLAPSA-N 1 3 526.630 3.430 1 0 KGAFHO O=C1COc2ccccc2N1C1CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CC[NH2+]C3)CC1 ZINC000034804873 562043503 /nfs/dbraw/zinc/04/35/03/562043503.db2.gz MZGWUWFJBFMLKV-QFIPXVFZSA-N 1 3 555.601 3.466 1 0 KGAFHO O=C1COc2ccccc2N1C1CCN(C[C@@H](O)Cn2nc(-c3ccc(C(F)(F)F)cc3)c3c2CC[NH2+]C3)CC1 ZINC000034804877 562043505 /nfs/dbraw/zinc/04/35/05/562043505.db2.gz MZGWUWFJBFMLKV-JOCHJYFZSA-N 1 3 555.601 3.466 1 0 KGAFHO O=C(NN1CCNCC1)c1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)c1 ZINC000036127078 562047792 /nfs/dbraw/zinc/04/77/92/562047792.db2.gz GQAYUTWIMYAGRV-UHFFFAOYSA-N 1 3 542.619 3.413 1 0 KGAFHO COc1ccccc1CCNCc1cccnc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CC[NH3+])CC1 ZINC000036284849 562053444 /nfs/dbraw/zinc/05/34/44/562053444.db2.gz NOPGXMCLYVZPNC-HHHXNRCGSA-N 1 3 613.590 3.454 1 0 KGAFHO NC(=[NH2+])NCCC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1 ZINC000036285331 562054060 /nfs/dbraw/zinc/05/40/60/562054060.db2.gz AIBOPTDBFGOAQA-QNRWOPMTSA-N 1 3 584.765 3.459 1 0 KGAFHO NC(=[NH2+])NCCC[C@@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCCN1 ZINC000036285334 562054085 /nfs/dbraw/zinc/05/40/85/562054085.db2.gz AIBOPTDBFGOAQA-YXOGWZJSSA-N 1 3 584.765 3.459 1 0 KGAFHO NC(=[NH2+])NCCC[C@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1 ZINC000036285347 562054074 /nfs/dbraw/zinc/05/40/74/562054074.db2.gz AIBOPTDBFGOAQA-XHPANXIASA-N 1 3 584.765 3.459 1 0 KGAFHO NC(=[NH2+])NCCC[C@H]1C[C@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCCN1 ZINC000036285351 562054064 /nfs/dbraw/zinc/05/40/64/562054064.db2.gz AIBOPTDBFGOAQA-SYQUUIDJSA-N 1 3 584.765 3.459 1 0 KGAFHO NC(=[NH2+])NCCC[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1 ZINC000036285374 562054096 /nfs/dbraw/zinc/05/40/96/562054096.db2.gz AIBOPTDBFGOAQA-LTXXGDHTSA-N 1 3 584.765 3.459 1 0 KGAFHO NC(=[NH2+])NCCC[C@@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCCCN1 ZINC000036285377 562054080 /nfs/dbraw/zinc/05/40/80/562054080.db2.gz AIBOPTDBFGOAQA-OMRVPHBLSA-N 1 3 584.765 3.459 1 0 KGAFHO NC(=[NH2+])NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCCN1 ZINC000036285381 562054088 /nfs/dbraw/zinc/05/40/88/562054088.db2.gz AIBOPTDBFGOAQA-XFBWMNOSSA-N 1 3 584.765 3.459 1 0 KGAFHO CC(C)c1ccc(CC(CN)(Cc2ccc(C(C)C)cc2)C(=O)N[C@@H](CCCCNC(N)=[NH2+])C(N)=O)cc1 ZINC000045245979 562659802 /nfs/dbraw/zinc/65/98/02/562659802.db2.gz VFUMVVKLNKGPHU-SANMLTNESA-N 1 3 522.738 3.287 1 0 KGAFHO CC[NH+](CC)CCNc1nc(NCCNc2ccnc3cc(Cl)ccc32)nc(N2CCOCC2)n1 ZINC000045354028 562661884 /nfs/dbraw/zinc/66/18/84/562661884.db2.gz YGWBWQQTAIJWOC-UHFFFAOYSA-N 1 3 500.051 3.188 1 0 KGAFHO Cn1cc(NC(=O)c2ccc(C(=O)c3ccc(C(=O)Nc4cn(C)c(C(=O)NCC[NH+]5CCCCC5)n4)cc3)cc2)nc1C(=O)NCCN1CCCCC1 ZINC000049616095 562666757 /nfs/dbraw/zinc/66/67/57/562666757.db2.gz ISUNBNMTQNKUOQ-UHFFFAOYSA-N 1 3 736.878 3.321 1 0 KGAFHO NCC(Cc1ccc2ccccc2c1)(Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCCNC(N)=[NH2+])C(N)=O ZINC000049679835 562669002 /nfs/dbraw/zinc/66/90/02/562669002.db2.gz RYTBJPOQYRRKES-NDEPHWFRSA-N 1 3 538.696 3.347 1 0 KGAFHO NCC(Cc1ccc(C(F)(F)F)cc1)(Cc1ccc(C(F)(F)F)cc1)C(=O)N[C@@H](CCCCNC(N)=[NH2+])C(N)=O ZINC000049694457 562669379 /nfs/dbraw/zinc/66/93/79/562669379.db2.gz OVIOVDDQTBKHAJ-FQEVSTJZSA-N 1 3 574.570 3.078 1 0 KGAFHO CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1C[NH+](CC)CC ZINC000049694786 562669742 /nfs/dbraw/zinc/66/97/42/562669742.db2.gz UIAACWOVDAQNKS-IYYUCAQOSA-N 1 3 547.744 3.226 1 0 KGAFHO CC[NH2+]CC[C@H]1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C(=O)[C@H]1NC(=O)[C@H](CC)NC ZINC000049695307 562670420 /nfs/dbraw/zinc/67/04/20/562670420.db2.gz BJUZJFHZFGNPNP-IYYUCAQOSA-N 1 3 547.744 3.144 1 0 KGAFHO NC(=O)c1nn(-c2ccc3c(c2)OCO3)c2c1CCc1ccc(NC(=O)c3cc(N4CC[NH2+]CC4)ncc3Cl)cc1-2 ZINC000049746504 562674471 /nfs/dbraw/zinc/67/44/71/562674471.db2.gz FORNJZXFKZFKJC-UHFFFAOYSA-N 1 3 572.025 3.176 1 0 KGAFHO CN1CCN(C[C@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC[NH+]4CCCCC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1 ZINC000049777570 562680248 /nfs/dbraw/zinc/68/02/48/562680248.db2.gz IEPCBHZDYJWTME-QHCPKHFHSA-N 1 3 644.830 3.073 1 0 KGAFHO CN1CCN(C[C@@H](O)Cn2nc(-c3ccc(C(F)(F)F)c(SCC[NH+]4CCCCC4)c3)c3c2CCN(S(C)(=O)=O)C3)CC1 ZINC000049777571 562680217 /nfs/dbraw/zinc/68/02/17/562680217.db2.gz IEPCBHZDYJWTME-HSZRJFAPSA-N 1 3 644.830 3.073 1 0 KGAFHO CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(O)CC4)c3)nn2C[C@H](O)C[NH+]2CCCCC2)C1 ZINC000049780784 562682253 /nfs/dbraw/zinc/68/22/53/562682253.db2.gz JNVCERQJFIFZRN-HSZRJFAPSA-N 1 3 645.814 3.282 1 0 KGAFHO CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(O)CC4)c3)nn2C[C@@H](O)C[NH+]2CCCCC2)C1 ZINC000049780785 562682239 /nfs/dbraw/zinc/68/22/39/562682239.db2.gz JNVCERQJFIFZRN-QHCPKHFHSA-N 1 3 645.814 3.282 1 0 KGAFHO NC(=O)C(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)c(SCCN4CCC(F)CC4)c3)nn2C[C@@H](O)C[NH+]2CCCCC2)C1 ZINC000049793768 562685149 /nfs/dbraw/zinc/68/51/49/562685149.db2.gz GQALSEVQDWBHFZ-QFIPXVFZSA-N 1 3 640.748 3.312 1 0 KGAFHO C[NH+](C)CCCn1c2ccccc2n(C2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c1=O ZINC000058583965 562700206 /nfs/dbraw/zinc/70/02/06/562700206.db2.gz APPCPYUGJBDNJO-UHFFFAOYSA-N 1 3 504.679 3.225 1 0 KGAFHO CN1CCN(Cc2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCC[N@H+](C4CCC4)CC3)cc2)CC1 ZINC000058591906 562700538 /nfs/dbraw/zinc/70/05/38/562700538.db2.gz KOIKIOIHIGLQAU-GDLZYMKVSA-N 1 3 514.722 3.118 1 0 KGAFHO CN1CCN(Cc2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)cc2)CC1 ZINC000058591906 562700537 /nfs/dbraw/zinc/70/05/37/562700537.db2.gz KOIKIOIHIGLQAU-GDLZYMKVSA-N 1 3 514.722 3.118 1 0 KGAFHO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000058617670 562701044 /nfs/dbraw/zinc/70/10/44/562701044.db2.gz MZZBNDGZTPEYGP-SNZVYYTPSA-N 1 3 647.820 3.246 1 0 KGAFHO CN1CCN(Cc2ccc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[N@H+](C4CCC4)CC3)cc2)CC1 ZINC000062225049 562704377 /nfs/dbraw/zinc/70/43/77/562704377.db2.gz KOIKIOIHIGLQAU-LJAQVGFWSA-N 1 3 514.722 3.118 1 0 KGAFHO CN1CCN(Cc2ccc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)cc2)CC1 ZINC000062225049 562704376 /nfs/dbraw/zinc/70/43/76/562704376.db2.gz KOIKIOIHIGLQAU-LJAQVGFWSA-N 1 3 514.722 3.118 1 0 KGAFHO O=C(Cc1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)c1)NN1CCNCC1 ZINC000071280673 562716569 /nfs/dbraw/zinc/71/65/69/562716569.db2.gz NAXQWDIPGKYYLT-UHFFFAOYSA-N 1 3 556.646 3.342 1 0 KGAFHO CNC(=O)c1ccc(Oc2ccc(CN3CCC4(CC3)C(=O)N[C@H]([C@H](O)C3CCCCC3)C(=O)N4CC[NH+](C)C)cc2)cc1 ZINC000072113324 562722345 /nfs/dbraw/zinc/72/23/45/562722345.db2.gz YHQOIYFBOITSKD-LOYHVIPDSA-N 1 3 605.780 3.003 1 0 KGAFHO N[C@@H](CCc1ccc(Cl)cc1)C(=O)N1C[C@@H](C(=O)NCCCC[NH3+])[C@H](C(=O)NCCc2ccc3ccccc3c2)C1 ZINC000072118336 562723501 /nfs/dbraw/zinc/72/35/01/562723501.db2.gz DUUAMWVBNQNOLQ-NLDZOOGBSA-N 1 3 578.157 3.042 1 0 KGAFHO C[NH2+]CCCCNC(=O)COCC(=O)NCC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1 ZINC000072126796 562725417 /nfs/dbraw/zinc/72/54/17/562725417.db2.gz KXTNJAHDPCMRPT-MUUNZHRXSA-N 1 3 663.647 3.019 1 0 KGAFHO CCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](COC(=O)[C@@H](NC(=O)[C@@H]5CCCN5C(=O)[C@@H](N)CCCC[NH3+])C(C)C)O4)c(=O)nc3o2)cc1 ZINC000072127010 562725530 /nfs/dbraw/zinc/72/55/30/562725530.db2.gz RKMKEBPMBUKCRS-SKUAPYOTSA-N 1 3 722.884 3.169 1 0 KGAFHO CN1CCN(CCC(=O)N[C@@H]2CC3([NH+]4CCN(C)CC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000073199437 562736017 /nfs/dbraw/zinc/73/60/17/562736017.db2.gz ZYQJYYOVJZQCKZ-WYJFYEORSA-N 1 3 529.773 3.476 1 0 KGAFHO O=C(C[C@H](NC1CCC(O)CC1)C(=O)N1CCC([NH+]2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1 ZINC000084619514 562745251 /nfs/dbraw/zinc/74/52/51/562745251.db2.gz AYLBMSKJSZBJAD-HMNPYRHBSA-N 1 3 594.801 3.154 1 0 KGAFHO O=C(NCCc1ccccc1)[C@H]1C[N@@H+](CCOc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000084705934 562749954 /nfs/dbraw/zinc/74/99/54/562749954.db2.gz SZCWHOKUMBLXDB-WEAWZCMZSA-N 1 3 540.708 3.363 1 0 KGAFHO O=C(NCCc1ccccc1)[C@H]1C[N@H+](CCOc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000084705934 562749953 /nfs/dbraw/zinc/74/99/53/562749953.db2.gz SZCWHOKUMBLXDB-WEAWZCMZSA-N 1 3 540.708 3.363 1 0 KGAFHO O=C(NCCc1ccccc1)[C@H]1C[N@@H+](CCOc2ccccc2)C[C@H]1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000084705936 562749922 /nfs/dbraw/zinc/74/99/22/562749922.db2.gz SZCWHOKUMBLXDB-LHGWWSMPSA-N 1 3 540.708 3.363 1 0 KGAFHO O=C(NCCc1ccccc1)[C@H]1C[N@H+](CCOc2ccccc2)C[C@H]1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000084705936 562749921 /nfs/dbraw/zinc/74/99/21/562749921.db2.gz SZCWHOKUMBLXDB-LHGWWSMPSA-N 1 3 540.708 3.363 1 0 KGAFHO O=C(NCCc1cccc(Cl)c1)[C@H]1C[N@@H+](CC2CC2)C[C@H]1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000084729418 562751559 /nfs/dbraw/zinc/75/15/59/562751559.db2.gz PTGMBGNWULMODB-GMQQYTKMSA-N 1 3 509.094 3.347 1 0 KGAFHO O=C(NCCc1cccc(Cl)c1)[C@H]1C[N@H+](CC2CC2)C[C@H]1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000084729418 562751558 /nfs/dbraw/zinc/75/15/58/562751558.db2.gz PTGMBGNWULMODB-GMQQYTKMSA-N 1 3 509.094 3.347 1 0 KGAFHO O=C(NCCc1cccc(Cl)c1)[C@H]1C[N@@H+](CC2CC2)C[C@H]1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000084729422 562751569 /nfs/dbraw/zinc/75/15/69/562751569.db2.gz PTGMBGNWULMODB-KWXIBIRDSA-N 1 3 509.094 3.347 1 0 KGAFHO O=C(NCCc1cccc(Cl)c1)[C@H]1C[N@H+](CC2CC2)C[C@H]1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000084729422 562751568 /nfs/dbraw/zinc/75/15/68/562751568.db2.gz PTGMBGNWULMODB-KWXIBIRDSA-N 1 3 509.094 3.347 1 0 KGAFHO O=C(NCCc1ccc(Cl)cc1)[C@H]1C[N@@H+](CC2CC2)C[C@H]1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000084729429 562751575 /nfs/dbraw/zinc/75/15/75/562751575.db2.gz UQJBGEOAAMLJGW-GMQQYTKMSA-N 1 3 509.094 3.347 1 0 KGAFHO O=C(NCCc1ccc(Cl)cc1)[C@H]1C[N@H+](CC2CC2)C[C@H]1C(=O)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000084729429 562751574 /nfs/dbraw/zinc/75/15/74/562751574.db2.gz UQJBGEOAAMLJGW-GMQQYTKMSA-N 1 3 509.094 3.347 1 0 KGAFHO O=C(NCCc1ccc(Cl)cc1)[C@H]1C[N@@H+](CC2CC2)C[C@H]1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000084729433 562751584 /nfs/dbraw/zinc/75/15/84/562751584.db2.gz UQJBGEOAAMLJGW-KWXIBIRDSA-N 1 3 509.094 3.347 1 0 KGAFHO O=C(NCCc1ccc(Cl)cc1)[C@H]1C[N@H+](CC2CC2)C[C@H]1C(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000084729433 562751583 /nfs/dbraw/zinc/75/15/83/562751583.db2.gz UQJBGEOAAMLJGW-KWXIBIRDSA-N 1 3 509.094 3.347 1 0 KGAFHO C[C@@H]1[NH2+][C@H](C[C@H](O)[C@@H]2CCCCCC[C@@](O)(CC(=O)[O-])C[NH2+][C@]3(C)CCN[C@@H](Cc4cccc(c4)C2)C3)CC[C@H]1O ZINC000085488016 560075850 /nfs/dbraw/zinc/07/58/50/560075850.db2.gz WBQPKRFDEDBGJU-JTXDRILYSA-N 1 3 573.819 3.301 1 0 biogenic,in-vitro KGAFHO CCNCOc1cc(OCC[NH2+]C)c2c3c1[C@@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OCCCO)c1)CO4 ZINC000085567477 565142902 /nfs/dbraw/zinc/14/29/02/565142902.db2.gz KBDHDERVMQMJPS-LLUCYPRPSA-N 1 3 637.730 3.098 1 0 biogenic,in-vitro KGAFHO CCNCOc1cc(OCC[NH2+]C)c2c3c1[C@@H](O)Nc1cc4c(c(c1-3)CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO4 ZINC000085567492 291780981 /nfs/dbraw/zinc/78/09/81/291780981.db2.gz KHRZYMIELPGZNK-PFJBIBAASA-N 1 3 593.677 3.345 1 0 biogenic,in-vitro KGAFHO CC[NH2+][C@H](CCc1ccnc(N)c1)COc1cc([C@H]2O[C@@H](CCc3ccc(O)c(OCNC[C@H](C)O)c3)C[C@H](O)[C@@H]2CCO)cc(OC)c1O ZINC000085596611 565155889 /nfs/dbraw/zinc/15/58/89/565155889.db2.gz MPIISFKVWZHPPD-OJJYPZGTSA-N 1 3 698.858 3.202 1 0 biogenic,in-vitro KGAFHO CNC[C@H](NC)C(=O)O[C@H](C[C@@H](CCC1([C@H](C)O)CCCC1)OC(C)=O)C1(Cc2ccc(O)c(OC)c2)CC[NH2+]CC1 ZINC000085596776 560063270 /nfs/dbraw/zinc/06/32/70/560063270.db2.gz QGVNVEWMEMXLHQ-VCHQRZIOSA-N 1 3 591.790 3.076 1 0 biogenic,in-vitro KGAFHO CCCCC[C@H](C[C@@H](OC(=O)[C@H](CNC)NC)C1(Cc2ccc(O)c3c2CCCO3)CC[NH2+]CC1)OC(C)=O ZINC000085596787 291780328 /nfs/dbraw/zinc/78/03/28/291780328.db2.gz XWEUPBWNZMMKNL-NRRYGQPISA-N 1 3 547.737 3.251 1 0 biogenic,in-vitro KGAFHO Nc1nc(C=CCNC(=O)c2cc(Br)c(Br)[nH]2)c([C@H](c2c[nH+]c(N)[nH]2)[C@H](O)CNC(=O)c2cc(Br)c(Br)[nH]2)[nH]1 ZINC000095539723 562755235 /nfs/dbraw/zinc/75/52/35/562755235.db2.gz HFPWHJMMBLRRMI-RIVGAVQESA-N 1 3 794.101 3.369 1 0 KGAFHO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(N)=O)C[C@H]7CN(C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000095544573 562757680 /nfs/dbraw/zinc/75/76/80/562757680.db2.gz HIFRVKHDTNOGBG-JLYZPWSBSA-N 1 3 795.978 3.303 1 0 KGAFHO CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(N)=O)C[C@H]7CN(C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000095544573 562757679 /nfs/dbraw/zinc/75/76/79/562757679.db2.gz HIFRVKHDTNOGBG-JLYZPWSBSA-N 1 3 795.978 3.303 1 0 KGAFHO CC1(C)OC2N3C1OC1(CCC4(O)C5Cc6ccc(O)c7c6C4(CC[N@H+]5Cc4ccccc4)C1O7)C3OC2(C)C ZINC000095561050 562763245 /nfs/dbraw/zinc/76/32/45/562763245.db2.gz XQCFLBQQSWNZRE-DYGSONBPSA-N 1 3 546.664 3.413 1 0 KGAFHO CC1(C)OC2N3C1OC1(CCC4(O)C5Cc6ccc(O)c7c6C4(CC[N@@H+]5Cc4ccccc4)C1O7)C3OC2(C)C ZINC000095561050 562763244 /nfs/dbraw/zinc/76/32/44/562763244.db2.gz XQCFLBQQSWNZRE-DYGSONBPSA-N 1 3 546.664 3.413 1 0 KGAFHO CC(C)(C)c1ccc(CC(CN)(Cc2ccc(C(C)(C)C)cc2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(N)=O)cc1 ZINC000095573047 562769599 /nfs/dbraw/zinc/76/95/99/562769599.db2.gz ZQUPNRXIOBBEBB-VWLOTQADSA-N 1 3 536.765 3.245 1 0 KGAFHO [NH3+]CCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(C2(CNCc3nccs3)CCCCC2)CC1 ZINC000095607647 562782981 /nfs/dbraw/zinc/78/29/81/562782981.db2.gz YCTKHPOLBBLXSW-HSZRJFAPSA-N 1 3 581.614 3.463 1 0 KGAFHO CN1CCN(CCCNc2ncc3cc(C(=O)Nc4cc(C(=O)N[C@@H](CC[NH3+])c5ccccc5)ccc4Cl)c(=O)[nH]c3n2)CC1 ZINC000103250251 562820206 /nfs/dbraw/zinc/82/02/06/562820206.db2.gz QJRRYVISMPFJOU-SANMLTNESA-N 1 3 632.169 3.093 1 0 KGAFHO CN1CCN(CCCNc2ncc3cc(C(=O)Nc4cc(C(=O)N[C@H](CC[NH3+])c5ccccc5)ccc4Cl)c(=O)[nH]c3n2)CC1 ZINC000103250253 562820217 /nfs/dbraw/zinc/82/02/17/562820217.db2.gz QJRRYVISMPFJOU-AREMUKBSSA-N 1 3 632.169 3.093 1 0 KGAFHO O[C@H]1CN=C(c2ccc3cc(-c4ccc(-c5cc6ccc(C7=[NH+]C[C@H](O)CN7)cc6[nH]5)cc4)[nH]c3c2)NC1 ZINC000103251431 562820339 /nfs/dbraw/zinc/82/03/39/562820339.db2.gz GDKCKLFJHYSROU-UHFFFAOYSA-N 1 3 504.594 3.405 1 0 KGAFHO [NH3+]CCOCCOc1ccc(Nc2ccc(CC[NH2+]C[C@H](O)c3ccc([O-])c4[nH]c(=O)ccc34)cc2)cc1 ZINC000114565720 562828333 /nfs/dbraw/zinc/82/83/33/562828333.db2.gz ZVWLZBKDMMRTNF-MHZLTWQESA-N 1 3 518.614 3.197 1 0 KGAFHO O=c1ccc2c([C@@H](O)C[NH2+]CCc3ccc(Nc4ccc(OCCN5CC[NH2+]CC5)cc4)cc3)ccc([O-])c2[nH]1 ZINC000114575264 562828360 /nfs/dbraw/zinc/82/83/60/562828360.db2.gz RWBDYOUHRBKWMC-LJAQVGFWSA-N 1 3 543.668 3.127 1 0 KGAFHO COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1c(c(C(=O)N[C@H](C[NH3+])c3ccccc3)nn1C)CCC2 ZINC000145915392 562837760 /nfs/dbraw/zinc/83/77/60/562837760.db2.gz NAGOZOOVQLAGAY-HHHXNRCGSA-N 1 3 623.762 3.372 1 0 KGAFHO Cc1sc2nc(N3CC[C@H](C(N)=O)C3)nc(N3CCC(C[NH2+]CC[C@H]4CCCCN4C)CC3)c2c1C ZINC000146412110 562838512 /nfs/dbraw/zinc/83/85/12/562838512.db2.gz ZKMYMZXODGHJQG-FCHUYYIVSA-N 1 3 513.756 3.300 1 0 KGAFHO Cc1sc2nc(N3CC[C@H](C(N)=O)C3)nc(N3CCC(C[NH2+]CC[C@@H]4CCCCN4C)CC3)c2c1C ZINC000146412296 562838540 /nfs/dbraw/zinc/83/85/40/562838540.db2.gz ZKMYMZXODGHJQG-VXKWHMMOSA-N 1 3 513.756 3.300 1 0 KGAFHO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@]6(C(N)=O)C[C@H]7CN(C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000169295525 562852375 /nfs/dbraw/zinc/85/23/75/562852375.db2.gz HIFRVKHDTNOGBG-WXNWDKHDSA-N 1 3 795.978 3.303 1 0 KGAFHO CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@]6(C(N)=O)C[C@H]7CN(C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000169295525 562852374 /nfs/dbraw/zinc/85/23/74/562852374.db2.gz HIFRVKHDTNOGBG-WXNWDKHDSA-N 1 3 795.978 3.303 1 0 KGAFHO CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)N(C)C)[C@@H]1O)[C@@H]32 ZINC000169328034 562858228 /nfs/dbraw/zinc/85/82/28/562858228.db2.gz RKMLQQBFLFIQNJ-ICJOCJBCSA-N 1 3 781.995 3.335 1 0 KGAFHO CC[C@]12C=CCN3CC[C@@]4(c5cc([C@@]6(C(=O)OC)C[C@@H]7C[N@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)N(C)C)[C@@H]1O)[C@@H]32 ZINC000169328034 562858227 /nfs/dbraw/zinc/85/82/27/562858227.db2.gz RKMLQQBFLFIQNJ-ICJOCJBCSA-N 1 3 781.995 3.335 1 0 KGAFHO CC[C@]12C=CCN3CC[C@@]4(c5cc([C@H]6C[C@@H]7C[N@@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(N)=O)[C@@H]1O)[C@@H]32 ZINC000169328203 562858281 /nfs/dbraw/zinc/85/82/81/562858281.db2.gz OIPZSMQDESLOSJ-WRPSRKEESA-N 1 3 695.905 3.405 1 0 KGAFHO CC[C@]12C=CCN3CC[C@@]4(c5cc([C@H]6C[C@@H]7C[N@H+](C[C@](O)(CC)C7)CCc7c8ccccc8[nH]c76)c(OC)cc5N(C)[C@H]4[C@@](O)(C(N)=O)[C@@H]1O)[C@@H]32 ZINC000169328203 562858280 /nfs/dbraw/zinc/85/82/80/562858280.db2.gz OIPZSMQDESLOSJ-WRPSRKEESA-N 1 3 695.905 3.405 1 0 KGAFHO [NH3+]CCCC[C@H](NC(=O)[C@@H](Cc1cc2ccccc2s1)NC(=O)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1 ZINC000169349243 562862429 /nfs/dbraw/zinc/86/24/29/562862429.db2.gz FDBAKQVBPQKPKG-SZAHLOSFSA-N 1 3 765.941 3.220 1 0 KGAFHO CN1CCN(CCC(=O)N[C@@H]2CC3([NH+]4CCN(C)CC4)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000169356596 562863849 /nfs/dbraw/zinc/86/38/49/562863849.db2.gz ZYQJYYOVJZQCKZ-UZBSQRRVSA-N 1 3 529.773 3.476 1 0 KGAFHO COC(=O)C[C@H](NC(=O)CNC12C[C@H]3C[C@@H](C1)CC(NC(=O)[C@H](CCCC[NH3+])NC(=O)OCC1c4ccccc4-c4ccccc41)(C3)C2)C(=O)N[C@H](C(=O)OC)C(C)C ZINC000196082462 562872481 /nfs/dbraw/zinc/87/24/81/562872481.db2.gz VOCAMHMGGUIVNV-VNOUJLQISA-N 1 3 816.997 3.182 1 0 KGAFHO C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]([NH3+])[C@H]1n1ccnn1 ZINC000207149467 562876641 /nfs/dbraw/zinc/87/66/41/562876641.db2.gz MYFHTAWVDSNJJK-IKGLDXFJSA-N 1 3 508.508 3.429 1 0 KGAFHO COC(=O)N[C@@H]1[C@H]([NH3+])CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C ZINC000207197987 562876678 /nfs/dbraw/zinc/87/66/78/562876678.db2.gz FOLQUIHQXSLLJC-GZOOOWMASA-N 1 3 514.508 3.321 1 0 KGAFHO CC(=O)N(C)[C@@H]1[C@H]([NH3+])CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]1C ZINC000207242293 562876710 /nfs/dbraw/zinc/87/67/10/562876710.db2.gz YNEGBXLIRVRZOK-FSKGLPCWSA-N 1 3 512.536 3.444 1 0 KGAFHO C[C@H]1CN(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H]([NH3+])[C@H]1n1cncn1 ZINC000207270825 562876692 /nfs/dbraw/zinc/87/66/92/562876692.db2.gz ZBIYVIOSDQBGRR-IKGLDXFJSA-N 1 3 508.508 3.429 1 0 KGAFHO CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5 ZINC000220558133 562878614 /nfs/dbraw/zinc/87/86/14/562878614.db2.gz WNIILMDFKJINIT-LZDVKRKESA-N 1 3 543.708 3.303 1 0 KGAFHO CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)Cc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1CC1CC1)[C@H]2O5 ZINC000220558133 562878613 /nfs/dbraw/zinc/87/86/13/562878613.db2.gz WNIILMDFKJINIT-LZDVKRKESA-N 1 3 543.708 3.303 1 0 KGAFHO CC[C@H](C)[C@H](N)C(=O)NC[C@H]1C[C@]23CC[C@]1(OC)[C@@H]1Oc4c5c(ccc4O)C[C@H]2[N@H+](CC2CC2)CC[C@]513 ZINC000221182967 562878799 /nfs/dbraw/zinc/87/87/99/562878799.db2.gz HRLOJAIXFBVECA-WLQXWTRFSA-N 1 3 509.691 3.106 1 0 KGAFHO CC[C@H](C)[C@H](N)C(=O)NC[C@H]1C[C@]23CC[C@]1(OC)[C@@H]1Oc4c5c(ccc4O)C[C@H]2[N@@H+](CC2CC2)CC[C@]513 ZINC000221182967 562878798 /nfs/dbraw/zinc/87/87/98/562878798.db2.gz HRLOJAIXFBVECA-WLQXWTRFSA-N 1 3 509.691 3.106 1 0 KGAFHO CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5 ZINC000221197326 562878819 /nfs/dbraw/zinc/87/88/19/562878819.db2.gz DWFNYQNOFWYTOA-YRUBBQLKSA-N 1 3 509.691 3.106 1 0 KGAFHO CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)CC(C)C)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1CC1CC1)[C@H]2O5 ZINC000221197326 562878818 /nfs/dbraw/zinc/87/88/18/562878818.db2.gz DWFNYQNOFWYTOA-YRUBBQLKSA-N 1 3 509.691 3.106 1 0 KGAFHO CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5 ZINC000221197494 562878823 /nfs/dbraw/zinc/87/88/23/562878823.db2.gz YUVRJTMEMZAPTD-QIUTYDHRSA-N 1 3 559.707 3.009 1 0 KGAFHO CO[C@]12CC[C@@]3(C[C@@H]1CNC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1CC1CC1)[C@H]2O5 ZINC000221197494 562878822 /nfs/dbraw/zinc/87/88/22/562878822.db2.gz YUVRJTMEMZAPTD-QIUTYDHRSA-N 1 3 559.707 3.009 1 0 KGAFHO Cc1sc2nc(N3CC[C@@H](C(N)=O)C3)nc(N3CCC(C[NH2+]CC[C@@H]4CCCCN4C)CC3)c2c1C ZINC000223007032 562880052 /nfs/dbraw/zinc/88/00/52/562880052.db2.gz ZKMYMZXODGHJQG-YADHBBJMSA-N 1 3 513.756 3.300 1 0 KGAFHO N[C@@H](Cc1ccccc1)C(=O)NCCCN(CCCNC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)Cc1cccc2ccccc21 ZINC000299841266 562888813 /nfs/dbraw/zinc/88/88/13/562888813.db2.gz YWBKTNAXILFTMG-LQJZCPKCSA-N 1 3 593.772 3.364 1 0 KGAFHO N[C@@H](Cc1ccccc1)C(=O)NCCCN(CCCNC(=O)[C@@H](N)Cc1ccccc1)C(=O)Cc1cccc2ccccc21 ZINC000299841266 562888812 /nfs/dbraw/zinc/88/88/12/562888812.db2.gz YWBKTNAXILFTMG-LQJZCPKCSA-N 1 3 593.772 3.364 1 0 KGAFHO CN(C)CCOC(=O)c1ccc2c(c1)c1nc(N3CCC[C@@H]([NH3+])C3)n(Cc3ccccc3Cl)c1c(=O)n2C ZINC000299851184 562890699 /nfs/dbraw/zinc/89/06/99/562890699.db2.gz AVYRSRSLQUUMEM-HXUWFJFHSA-N 1 3 537.064 3.236 1 0 KGAFHO COC(=O)[C@H](CCCC[NH3+])NC(=O)c1ccc(N)c(NC(=O)[C@@H](N)CCc2ccc(OCc3ccccc3)cc2)c1 ZINC000299863152 562893767 /nfs/dbraw/zinc/89/37/67/562893767.db2.gz OOGZWXQNBBIFCX-SVBPBHIXSA-N 1 3 561.683 3.147 1 0 KGAFHO COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)CN3CCN(CCCCCCCCN5CC[NH2+]CC5)CC3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000473108574 562898408 /nfs/dbraw/zinc/89/84/08/562898408.db2.gz NRMDQWTWRPTGQW-GTPNLVIDSA-N 1 3 721.896 3.094 1 0 KGAFHO COc1ccc2c(c1)C(=O)c1c-2c(N2CCN(C(=O)CCNCCC[NH+](C)C)CC2)nc2ccccc12 ZINC000473128307 562899921 /nfs/dbraw/zinc/89/99/21/562899921.db2.gz ZAFXZDLAYOANAW-UHFFFAOYSA-N 1 3 501.631 3.035 1 0 KGAFHO [NH3+]CCCCN(C[C@H]1CN(S(=O)(=O)c2cc3ccccc3s2)CCN1)[C@H]1CCCc2cccnc21 ZINC000473154908 562902292 /nfs/dbraw/zinc/90/22/92/562902292.db2.gz MNNBALJLXVSZMB-GOTSBHOMSA-N 1 3 513.733 3.377 1 0 KGAFHO [NH3+]CCCCN(C[C@H]1CN(S(=O)(=O)c2ccc3ccccc3c2)CCN1)[C@H]1CCCc2cccnc21 ZINC000473155275 562902434 /nfs/dbraw/zinc/90/24/34/562902434.db2.gz RBVVREZHHVXSTH-BDYUSTAISA-N 1 3 507.704 3.316 1 0 KGAFHO CC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCC[N@@H+]4CCC[C@H]([C@H]2CCCCN2CCN(C)CC2)[C@H]34)cc1 ZINC000474609686 562905672 /nfs/dbraw/zinc/90/56/72/562905672.db2.gz SLTMIZZSTHKWGT-VWEWBFCZSA-N 1 3 516.752 3.170 1 0 KGAFHO CC(=O)c1ccc(S(=O)(=O)N2C[C@@H]3CCC[N@H+]4CCC[C@H]([C@H]2CCCCN2CCN(C)CC2)[C@H]34)cc1 ZINC000474609686 562905671 /nfs/dbraw/zinc/90/56/71/562905671.db2.gz SLTMIZZSTHKWGT-VWEWBFCZSA-N 1 3 516.752 3.170 1 0 KGAFHO Cc1sc2nc(N3CC[C@@H](C(N)=O)C3)nc(N3CCC(C[NH2+]CC[C@H]4CCCCN4C)CC3)c2c1C ZINC000653778423 562912014 /nfs/dbraw/zinc/91/20/14/562912014.db2.gz ZKMYMZXODGHJQG-FGZHOGPDSA-N 1 3 513.756 3.300 1 0 KGAFHO O=C(c1ccc(O[C@H]2CC[NH2+]C2)c(C2CCCC2)c1)N1CCN(C(=O)c2cc(F)cc(N3CCNCC3)c2)CC1 ZINC000653861111 562915955 /nfs/dbraw/zinc/91/59/55/562915955.db2.gz YKNDPTPDMQNMDD-MHZLTWQESA-N 1 3 549.691 3.232 1 0 KGAFHO O=C(c1ccc(O[C@H]2CC[NH2+]C2)c(-c2ccc(F)cc2)c1)N1CCN(C(=O)c2cc(F)cc(N3CCNCC3)c2)CC1 ZINC000653886927 562917000 /nfs/dbraw/zinc/91/70/00/562917000.db2.gz LXPIWIDLDOAJGK-NDEPHWFRSA-N 1 3 575.660 3.380 1 0 KGAFHO COc1ccc2cc3[n+](cc2c1OC(=O)N1CCC(N2CCN(C)CC2)CC1)CCc1cc2c(cc1-3)OCO2 ZINC000653888063 562917140 /nfs/dbraw/zinc/91/71/40/562917140.db2.gz RXODMGOHGOAGGL-UHFFFAOYSA-N 1 3 531.633 3.298 1 0 KGAFHO COc1ccc2cc3[n+](cc2c1OC(=O)N1CCN(C2CCN(C)CC2)CC1)CCc1cc2c(cc1-3)OCO2 ZINC000653894810 562917301 /nfs/dbraw/zinc/91/73/01/562917301.db2.gz NIIXNAPSBLKZDL-UHFFFAOYSA-N 1 3 531.633 3.298 1 0 KGAFHO