smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@H](C)[C@H]([NH3+])C(=O)NC(=O)c1ccc2c(C)cc(=O)oc2c1 ZINC000040895286 183147300 /nfs/dbraw/zinc/14/73/00/183147300.db2.gz HIDFGIMYMMDNJY-VFZGTOFNSA-N 1 2 316.357 1.731 1 0 DDAFLO CS(=O)(=O)c1ccc(-c2ccc3c(N)nc(N)[nH+]c3c2)cc1 ZINC000072118178 191038905 /nfs/dbraw/zinc/03/89/05/191038905.db2.gz NNGNWTVCPVJZTD-UHFFFAOYSA-N 1 2 314.370 1.865 1 0 DDAFLO Cc1cccc(Nc2nc(NCCO)[nH+]c(N3CCCC3)n2)c1 ZINC000003625134 181042177 /nfs/dbraw/zinc/04/21/77/181042177.db2.gz DSLSXSSYABXXSB-UHFFFAOYSA-N 1 2 314.393 1.928 3 0 DDAFLO Cc1ccc2nc(NCC[NH+]3CCOCC3)c3nncn3c2c1 ZINC000020356890 182211239 /nfs/dbraw/zinc/21/12/39/182211239.db2.gz DFDGXZDTSRGEDQ-UHFFFAOYSA-N 1 2 312.377 1.330 1 0 DDAFLO [NH3+][C@@H]1CCN(c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2)C1 ZINC000026153981 182431432 /nfs/dbraw/zinc/43/14/32/182431432.db2.gz JMTRETSMUZMYSV-SNVBAGLBSA-N 1 2 313.357 1.572 1 0 DDAFLO CCn1ccnc1CN1CC[C@H]([N@H+](C)Cc2ncc(C)o2)C1 ZINC000083843610 353715055 /nfs/dbraw/zinc/71/50/55/353715055.db2.gz LXZYIKZQRUAKKC-AWEZNQCLSA-N 1 2 303.410 1.906 1 0 DDAFLO CCn1ccnc1CN1CC[C@H]([N@@H+](C)Cc2ncc(C)o2)C1 ZINC000083843610 353715057 /nfs/dbraw/zinc/71/50/57/353715057.db2.gz LXZYIKZQRUAKKC-AWEZNQCLSA-N 1 2 303.410 1.906 1 0 DDAFLO C[NH+](C)[C@H](CNS(=O)(=O)c1ccc(F)cc1)c1cccnc1 ZINC000056668380 184017021 /nfs/dbraw/zinc/01/70/21/184017021.db2.gz VLXVKQJXHDBXOC-OAHLLOKOSA-N 1 2 323.393 1.802 3 0 DDAFLO CC(=O)N1CC[C@H]2CC(=O)N(CCc3c[nH+]c[nH]3)CC[C@H]2C1 ZINC000015672885 182011619 /nfs/dbraw/zinc/01/16/19/182011619.db2.gz SISGJGGOWMSJAP-KBPBESRZSA-N 1 2 304.394 1.059 1 0 DDAFLO CC(=O)N1CC[C@H]2CC(=O)N(CCc3c[nH]c[nH+]3)CC[C@H]2C1 ZINC000015672885 182011621 /nfs/dbraw/zinc/01/16/21/182011621.db2.gz SISGJGGOWMSJAP-KBPBESRZSA-N 1 2 304.394 1.059 1 0 DDAFLO CCOc1nc2ccccc2nc1C(=O)N1CC[NH+](CC)CC1 ZINC000066074371 184386804 /nfs/dbraw/zinc/38/68/04/184386804.db2.gz XPNANRXSBFFQQQ-UHFFFAOYSA-N 1 2 314.389 1.806 1 0 DDAFLO CN1CNc2c1nc(NCCO)[nH+]c2NCc1ccccc1 ZINC000086861246 332025693 /nfs/dbraw/zinc/02/56/93/332025693.db2.gz SIOGEVPKAOTKBD-UHFFFAOYSA-N 1 2 300.366 1.312 2 0 DDAFLO CN1CNc2c1[nH+]c(NCCO)nc2NCc1ccccc1 ZINC000086861246 332025695 /nfs/dbraw/zinc/02/56/95/332025695.db2.gz SIOGEVPKAOTKBD-UHFFFAOYSA-N 1 2 300.366 1.312 2 0 DDAFLO CC(=O)N(Cc1ncc(C)o1)[C@H]1CC[N@H+](Cc2cc(C)on2)C1 ZINC000095402362 185354622 /nfs/dbraw/zinc/35/46/22/185354622.db2.gz CPSSMIZWNLOTKY-HNNXBMFYSA-N 1 2 318.377 1.902 1 0 DDAFLO CC(=O)N(Cc1ncc(C)o1)[C@H]1CC[N@@H+](Cc2cc(C)on2)C1 ZINC000095402362 185354623 /nfs/dbraw/zinc/35/46/23/185354623.db2.gz CPSSMIZWNLOTKY-HNNXBMFYSA-N 1 2 318.377 1.902 1 0 DDAFLO COc1ccc(OC)c(CN2CCc3[nH+]c(N)nc(N)c3C2)c1 ZINC000005889016 181293854 /nfs/dbraw/zinc/29/38/54/181293854.db2.gz XTQXDBQVWPFWQD-UHFFFAOYSA-N 1 2 315.377 1.217 1 0 DDAFLO CC(C)(C)c1[nH+]c2c(n1CC1CC1)CCN(S(C)(=O)=O)C2 ZINC000042921453 183318049 /nfs/dbraw/zinc/31/80/49/183318049.db2.gz BFDQXULOCJSWAT-UHFFFAOYSA-N 1 2 311.451 1.908 1 0 DDAFLO CC(=O)[C@H]1[C@@H]2[C@H]3CO[C@H](O3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@H+]12 ZINC000013704205 278237895 /nfs/dbraw/zinc/23/78/95/278237895.db2.gz HQLNHYMBWSJHJX-DWTVNWJMSA-N 1 2 311.337 1.542 1 0 DDAFLO CC(=O)[C@H]1[C@@H]2[C@H]3CO[C@H](O3)C(=O)[C@@H]2[C@@H]2c3ccccc3C=C[N@@H+]12 ZINC000013704205 278237896 /nfs/dbraw/zinc/23/78/96/278237896.db2.gz HQLNHYMBWSJHJX-DWTVNWJMSA-N 1 2 311.337 1.542 1 0 DDAFLO Cc1cn2c([nH+]1)CC[C@@H](NC(=O)c1[nH]ncc1Br)C2 ZINC000072277923 191100260 /nfs/dbraw/zinc/10/02/60/191100260.db2.gz WUZIKLJLLNHIFX-MRVPVSSYSA-N 1 2 324.182 1.422 1 0 DDAFLO OC[C@@H]1CCCN1c1nc(Nc2ccc3c(c2)OCO3)cc[nH+]1 ZINC000064499508 184298799 /nfs/dbraw/zinc/29/87/99/184298799.db2.gz BNUPIADXLWDZOC-LBPRGKRZSA-N 1 2 314.345 1.910 1 0 DDAFLO Cc1cc2c(cc1C)-c1nnnn1[C@H]([NH+]1CCCCC1)C(=O)N2 ZINC000095599128 185382453 /nfs/dbraw/zinc/38/24/53/185382453.db2.gz AAUBUGPHBKEZIJ-INIZCTEOSA-N 1 2 312.377 1.894 1 0 DDAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(N)nc2N)cc1C(N)=O ZINC000040429162 183066084 /nfs/dbraw/zinc/06/60/84/183066084.db2.gz QRFLXLOCJNJKEJ-UHFFFAOYSA-N 1 2 317.349 1.664 1 0 DDAFLO CC(=O)Nc1c2ccccc2oc1C(=O)N1CC[NH+](C)CC1 ZINC000015727953 182013763 /nfs/dbraw/zinc/01/37/63/182013763.db2.gz WNZRODVKHYJKCD-UHFFFAOYSA-N 1 2 301.346 1.779 1 0 DDAFLO CCOc1nc2ccccc2nc1C(=O)N1CC[NH+](C)CC1 ZINC000066098985 184389334 /nfs/dbraw/zinc/38/93/34/184389334.db2.gz OHBUNSDDNYHRPH-UHFFFAOYSA-N 1 2 300.362 1.416 1 0 DDAFLO CC(=O)N(Cc1ncc(C)o1)[C@@H]1CC[N@H+](Cc2cc(C)on2)C1 ZINC000095402363 185354726 /nfs/dbraw/zinc/35/47/26/185354726.db2.gz CPSSMIZWNLOTKY-OAHLLOKOSA-N 1 2 318.377 1.902 1 0 DDAFLO CC(=O)N(Cc1ncc(C)o1)[C@@H]1CC[N@@H+](Cc2cc(C)on2)C1 ZINC000095402363 185354727 /nfs/dbraw/zinc/35/47/27/185354727.db2.gz CPSSMIZWNLOTKY-OAHLLOKOSA-N 1 2 318.377 1.902 1 0 DDAFLO CC(C)n1cc(C(=O)O)c(=O)c2ccc(N3CC[C@@H]([NH3+])C3)cc21 ZINC000103282268 185443854 /nfs/dbraw/zinc/44/38/54/185443854.db2.gz CRDWFFXGGAGJDG-LLVKDONJSA-N 1 2 315.373 1.818 1 0 DDAFLO CC(C)n1nc(-c2ccc3[nH]c(=O)[nH]c3c2)c2c1nc[nH+]c2N ZINC000064499232 184298545 /nfs/dbraw/zinc/29/85/45/184298545.db2.gz DUQGHTXMYYQABR-UHFFFAOYSA-N 1 2 309.333 1.826 1 0 DDAFLO CC(C)Nc1c2ccc(N3CCOCC3)cc2[nH+]nc1C(N)=O ZINC000095589934 185382026 /nfs/dbraw/zinc/38/20/26/185382026.db2.gz YMNHISNDWVXKND-UHFFFAOYSA-N 1 2 315.377 1.386 1 0 DDAFLO Cc1cc(N2CCC(NS(C)(=O)=O)CC2)nc(C(C)C)[nH+]1 ZINC000032869746 352285479 /nfs/dbraw/zinc/28/54/79/352285479.db2.gz HEEOXIOVBQKIMV-UHFFFAOYSA-N 1 2 312.439 1.426 1 0 DDAFLO Cn1nc(C(=O)N2CC[NH+](C)CC2)c2c1-c1ccsc1CC2 ZINC000021540092 182279967 /nfs/dbraw/zinc/27/99/67/182279967.db2.gz LDDDZPQCQMFAMN-UHFFFAOYSA-N 1 2 316.430 1.635 1 0 DDAFLO CS(=O)(=O)Nc1cccc(-c2cncnc2-n2cc[nH+]c2)c1 ZINC000004239444 181087111 /nfs/dbraw/zinc/08/71/11/181087111.db2.gz BMBIEPWPQGXTHC-UHFFFAOYSA-N 1 2 315.358 1.701 1 0 DDAFLO COc1ccc([C@H]2[NH2+]C[C@@]3(C)CN2C[C@@H](C)[C@H]3O)cc1OC ZINC000019324018 182116420 /nfs/dbraw/zinc/11/64/20/182116420.db2.gz DUDNGERFGALUCI-JKEMJCCQSA-N 1 2 306.406 1.625 2 0 DDAFLO Cc1ccc(CN2C[C@H]3[C@@H](C[C@H](C(=O)NCC4CC4)[N@@H+]3C)C2)o1 ZINC000299841702 257103450 /nfs/dbraw/zinc/10/34/50/257103450.db2.gz CAGFHMDAUSQFND-UAGQMJEPSA-N 1 2 317.433 1.619 1 0 DDAFLO Cc1ccc(CN2C[C@H]3[C@@H](C[C@H](C(=O)NCC4CC4)[N@H+]3C)C2)o1 ZINC000299841702 257103452 /nfs/dbraw/zinc/10/34/52/257103452.db2.gz CAGFHMDAUSQFND-UAGQMJEPSA-N 1 2 317.433 1.619 1 0 DDAFLO CNc1[nH+]c2cc(Cl)c(Cl)cc2n1COC(CO)CO ZINC000005852685 181290120 /nfs/dbraw/zinc/29/01/20/181290120.db2.gz NHWKUBFNAICLIC-UHFFFAOYSA-N 1 2 320.176 1.712 1 0 DDAFLO O[C@H]1C[N@H+](C/C(Cl)=C/c2ccccc2)C[C@@H]1N1CCOCC1 ZINC000022851974 182338066 /nfs/dbraw/zinc/33/80/66/182338066.db2.gz QYXPDLSISYZBCI-GNBKXHOFSA-N 1 2 322.836 1.644 1 0 DDAFLO O[C@H]1C[N@@H+](C/C(Cl)=C/c2ccccc2)C[C@@H]1N1CCOCC1 ZINC000022851974 182338067 /nfs/dbraw/zinc/33/80/67/182338067.db2.gz QYXPDLSISYZBCI-GNBKXHOFSA-N 1 2 322.836 1.644 1 0 DDAFLO C[C@H](Cn1cc[nH+]c1)Cn1c(=O)[nH]c2c(Cl)cccc2c1=O ZINC000026378114 182438739 /nfs/dbraw/zinc/43/87/39/182438739.db2.gz QDHOPXADCKPWEU-SNVBAGLBSA-N 1 2 318.764 1.876 1 0 DDAFLO CCOc1cc(O)cc2oc(=O)c(N3CC[NH+](C)CC3)c(C)c12 ZINC000096914064 185391257 /nfs/dbraw/zinc/39/12/57/185391257.db2.gz UFPJWKRIGQITGW-UHFFFAOYSA-N 1 2 318.373 1.958 1 0 DDAFLO CCOC(=O)CCCCCCn1c[nH+]c2c1NC=NC[C@@H]2O ZINC000013807246 581096040 /nfs/dbraw/zinc/09/60/40/581096040.db2.gz LUPBSYYNJSHSQC-LBPRGKRZSA-N 1 2 308.382 1.884 1 0 DDAFLO c1nc2c(nc3n2CCCCC3)c(NCC[NH+]2CCOCC2)n1 ZINC000020532682 182227573 /nfs/dbraw/zinc/22/75/73/182227573.db2.gz LQNXWTRGKOQILB-UHFFFAOYSA-N 1 2 316.409 1.297 1 0 DDAFLO OC[C@H]1CCCN1c1nc(Nc2ccc3c(c2)OCO3)cc[nH+]1 ZINC000064499507 184298821 /nfs/dbraw/zinc/29/88/21/184298821.db2.gz BNUPIADXLWDZOC-GFCCVEGCSA-N 1 2 314.345 1.910 1 0 DDAFLO Cc1cn2c([nH+]1)CC[C@H](NC(=O)c1[nH]ncc1Br)C2 ZINC000072277922 191099899 /nfs/dbraw/zinc/09/98/99/191099899.db2.gz WUZIKLJLLNHIFX-QMMMGPOBSA-N 1 2 324.182 1.422 1 0 DDAFLO CC(=O)NC[C@H]1CN(c2ccc(-n3cc[nH+]c3)c(F)c2)C(=O)O1 ZINC000003821697 181047040 /nfs/dbraw/zinc/04/70/40/181047040.db2.gz PNLNFJVPQDLGEZ-LBPRGKRZSA-N 1 2 318.308 1.473 1 0 DDAFLO CC(C)[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)CC[C@H]3C[N@@H+]4CCO[C@]24[C@]31C ZINC000085508583 560074258 /nfs/dbraw/zinc/07/42/58/560074258.db2.gz WKNQKPAPFFKRBJ-HSGCKKNESA-N 1 2 307.390 1.003 1 0 biogenic,in-vitro DDAFLO CC(C)[C@H]1[C@H]2OC(=O)[C@@H]1[C@]1(O)CC[C@H]3C[N@H+]4CCO[C@]24[C@]31C ZINC000085508583 560074259 /nfs/dbraw/zinc/07/42/59/560074259.db2.gz WKNQKPAPFFKRBJ-HSGCKKNESA-N 1 2 307.390 1.003 1 0 biogenic,in-vitro DDAFLO C[N@@H+]1CCO[C@@H](COc2ccc(CN3CCOCC3)cc2)C1 ZINC000040829319 183139171 /nfs/dbraw/zinc/13/91/71/183139171.db2.gz NVSNIJXGSXXZLS-QGZVFWFLSA-N 1 2 306.406 1.228 1 0 DDAFLO C[N@H+]1CCO[C@@H](COc2ccc(CN3CCOCC3)cc2)C1 ZINC000040829319 183139172 /nfs/dbraw/zinc/13/91/72/183139172.db2.gz NVSNIJXGSXXZLS-QGZVFWFLSA-N 1 2 306.406 1.228 1 0 DDAFLO Cc1cc(O)c2c(=O)cc(O)c([C@H]3CC[N@@H+](C)C[C@H]3O)c-2o1 ZINC000000003985 560176552 /nfs/dbraw/zinc/17/65/52/560176552.db2.gz MOCVYVBNJQIVOV-TVQRCGJNSA-N 1 2 305.330 1.293 1 0 biogenic,in-vitro DDAFLO Cc1cc(O)c2c(=O)cc(O)c([C@H]3CC[N@H+](C)C[C@H]3O)c-2o1 ZINC000000003985 560176553 /nfs/dbraw/zinc/17/65/53/560176553.db2.gz MOCVYVBNJQIVOV-TVQRCGJNSA-N 1 2 305.330 1.293 1 0 biogenic,in-vitro DDAFLO Cc1cc(O)c2c(O)cc(=O)c([C@H]3CC[N@@H+](C)C[C@H]3O)c-2o1 ZINC000000003985 560176554 /nfs/dbraw/zinc/17/65/54/560176554.db2.gz MOCVYVBNJQIVOV-TVQRCGJNSA-N 1 2 305.330 1.293 1 0 biogenic,in-vitro DDAFLO Cc1cc(O)c2c(O)cc(=O)c([C@H]3CC[N@H+](C)C[C@H]3O)c-2o1 ZINC000000003985 560176555 /nfs/dbraw/zinc/17/65/55/560176555.db2.gz MOCVYVBNJQIVOV-TVQRCGJNSA-N 1 2 305.330 1.293 1 0 biogenic,in-vitro DDAFLO CS(=O)(=O)N1CCC2(C[NH+](Cc3nccs3)C2)CC1 ZINC000064587499 184301184 /nfs/dbraw/zinc/30/11/84/184301184.db2.gz OTNCAAWQLXFHPO-UHFFFAOYSA-N 1 2 301.437 1.001 1 0 DDAFLO O=C(NCC[NH+]1CCOCC1)Nc1ccc2nnsc2c1 ZINC000095583237 185381081 /nfs/dbraw/zinc/38/10/81/185381081.db2.gz QJEGCMDTWMZGLV-UHFFFAOYSA-N 1 2 307.379 1.145 1 0 DDAFLO C[NH+](C)[C@@H](CNS(=O)(=O)c1ccc(F)cc1)c1cccnc1 ZINC000056668379 184017293 /nfs/dbraw/zinc/01/72/93/184017293.db2.gz VLXVKQJXHDBXOC-HNNXBMFYSA-N 1 2 323.393 1.802 3 0 DDAFLO CC(=O)N(Cc1ncc(C)o1)[C@H]1CCN(Cc2[nH+]ccn2C)C1 ZINC000084259274 519471604 /nfs/dbraw/zinc/47/16/04/519471604.db2.gz RCJNHDTZUSOHRW-AWEZNQCLSA-N 1 2 317.393 1.340 1 0 DDAFLO CC(=O)N(Cc1ncc(C)o1)[C@H]1CC[N@@H+](Cc2nccn2C)C1 ZINC000084259274 519471609 /nfs/dbraw/zinc/47/16/09/519471609.db2.gz RCJNHDTZUSOHRW-AWEZNQCLSA-N 1 2 317.393 1.340 1 0 DDAFLO CC(=O)N(Cc1ncc(C)o1)[C@H]1CC[N@H+](Cc2nccn2C)C1 ZINC000084259274 519471614 /nfs/dbraw/zinc/47/16/14/519471614.db2.gz RCJNHDTZUSOHRW-AWEZNQCLSA-N 1 2 317.393 1.340 1 0 DDAFLO Cc1cc(=O)oc2cc(C(=O)NC(=O)[C@@H]3CCC[NH2+]3)ccc12 ZINC000040892163 183146155 /nfs/dbraw/zinc/14/61/55/183146155.db2.gz HKOLAEDCMJNGPK-LBPRGKRZSA-N 1 2 300.314 1.110 1 0 DDAFLO Cc1nn(-c2ccc(Cl)cc2)c(=O)n1CC[NH+]1CCOCC1 ZINC000095604227 185382394 /nfs/dbraw/zinc/38/23/94/185382394.db2.gz QJKYKAVDYIWXDU-UHFFFAOYSA-N 1 2 322.796 1.328 1 0 DDAFLO CCn1ccnc1CN1CC[C@@H]([N@H+](C)Cc2ncc(C)o2)C1 ZINC000083843611 353715169 /nfs/dbraw/zinc/71/51/69/353715169.db2.gz LXZYIKZQRUAKKC-CQSZACIVSA-N 1 2 303.410 1.906 1 0 DDAFLO CCn1ccnc1CN1CC[C@@H]([N@@H+](C)Cc2ncc(C)o2)C1 ZINC000083843611 353715172 /nfs/dbraw/zinc/71/51/72/353715172.db2.gz LXZYIKZQRUAKKC-CQSZACIVSA-N 1 2 303.410 1.906 1 0 DDAFLO O=C1OCC(NCC[NH+]2CCOCC2)=C1c1cccc(Cl)c1 ZINC000066076622 184387239 /nfs/dbraw/zinc/38/72/39/184387239.db2.gz ICLAXGFWKBWCDR-UHFFFAOYSA-N 1 2 322.792 1.530 1 0 DDAFLO O=C(NC[NH+]1CCC(c2cccc[n+]2[O-])CC1)c1ccccn1 ZINC000038149976 182993998 /nfs/dbraw/zinc/99/39/98/182993998.db2.gz VFGRFTWIKUUJJT-UHFFFAOYSA-N 1 2 312.373 1.282 1 0 DDAFLO CC(=O)c1cc2ncc(C(=O)NCCCn3cc[nH+]c3)cc2[nH]1 ZINC000072323372 191122055 /nfs/dbraw/zinc/12/20/55/191122055.db2.gz KFYZYCFLKQJDAQ-UHFFFAOYSA-N 1 2 311.345 1.782 2 0 DDAFLO O=C(c1cnccn1)N1CCC2(CN(c3cccc[nH+]3)C2)CC1 ZINC000003956025 181058925 /nfs/dbraw/zinc/05/89/25/181058925.db2.gz MYSVAMSHUDWLHE-UHFFFAOYSA-N 1 2 309.373 1.614 1 0 DDAFLO NC(=O)[C@H](Nc1c(Nc2cc[nH+]cc2)c(=O)c1=O)c1ccccc1 ZINC000100081632 193794670 /nfs/dbraw/zinc/79/46/70/193794670.db2.gz SOUYYRXENUITFU-GFCCVEGCSA-N 1 2 322.324 1.060 1 0 DDAFLO CN(C)C(=O)C[N@H+]1CCc2cc3nc(N)sc3cc2CC1 ZINC000095582699 185381178 /nfs/dbraw/zinc/38/11/78/185381178.db2.gz RQPDIRHNVASJQG-UHFFFAOYSA-N 1 2 304.419 1.367 1 0 DDAFLO CN(C)C(=O)C[N@@H+]1CCc2cc3nc(N)sc3cc2CC1 ZINC000095582699 185381179 /nfs/dbraw/zinc/38/11/79/185381179.db2.gz RQPDIRHNVASJQG-UHFFFAOYSA-N 1 2 304.419 1.367 1 0 DDAFLO CC(=O)N(Cc1ncc(C)o1)[C@@H]1CCN(Cc2[nH+]ccn2C)C1 ZINC000084259269 519471943 /nfs/dbraw/zinc/47/19/43/519471943.db2.gz RCJNHDTZUSOHRW-CQSZACIVSA-N 1 2 317.393 1.340 1 0 DDAFLO CC(=O)N(Cc1ncc(C)o1)[C@@H]1CC[N@@H+](Cc2nccn2C)C1 ZINC000084259269 519471949 /nfs/dbraw/zinc/47/19/49/519471949.db2.gz RCJNHDTZUSOHRW-CQSZACIVSA-N 1 2 317.393 1.340 1 0 DDAFLO CC(=O)N(Cc1ncc(C)o1)[C@@H]1CC[N@H+](Cc2nccn2C)C1 ZINC000084259269 519471955 /nfs/dbraw/zinc/47/19/55/519471955.db2.gz RCJNHDTZUSOHRW-CQSZACIVSA-N 1 2 317.393 1.340 1 0 DDAFLO CC(C)n1nc(-c2ccc3nc[nH]c(=O)c3c2)c2c1nc[nH+]c2N ZINC000064503782 184298790 /nfs/dbraw/zinc/29/87/90/184298790.db2.gz QVFCDPRQRUAFKS-UHFFFAOYSA-N 1 2 321.344 1.893 1 0 DDAFLO COc1ccc2c(c1)c(CCNC(C)=O)c1n2CC[N@H+](C)C1 ZINC000043069225 183333884 /nfs/dbraw/zinc/33/38/84/183333884.db2.gz WPFKALGKSIHEKN-UHFFFAOYSA-N 1 2 301.390 1.774 1 0 DDAFLO COc1ccc2c(c1)c(CCNC(C)=O)c1n2CC[N@@H+](C)C1 ZINC000043069225 183333891 /nfs/dbraw/zinc/33/38/91/183333891.db2.gz WPFKALGKSIHEKN-UHFFFAOYSA-N 1 2 301.390 1.774 1 0 DDAFLO CNc1cncc(C(=O)c2cn(C(C)C)c3nc[nH+]c(N)c23)n1 ZINC000073222925 191295154 /nfs/dbraw/zinc/29/51/54/191295154.db2.gz DARCJPMHPYRUAA-UHFFFAOYSA-N 1 2 311.349 1.657 1 0 DDAFLO Cc1csc2cc(C(=O)NCC[NH+]3CCOCC3)cnc12 ZINC000072322987 191121941 /nfs/dbraw/zinc/12/19/41/191121941.db2.gz RBJCRIDOWLFEDQ-UHFFFAOYSA-N 1 2 305.403 1.667 2 0 DDAFLO CCOC(=O)CCCCCCn1c[nH+]c2c1NC=NC[C@H]2O ZINC000013807248 581096070 /nfs/dbraw/zinc/09/60/70/581096070.db2.gz LUPBSYYNJSHSQC-GFCCVEGCSA-N 1 2 308.382 1.884 1 0 DDAFLO CS(=O)(=O)Nc1cccc(-c2nccc(-n3cc[nH+]c3)n2)c1 ZINC000004239472 181086821 /nfs/dbraw/zinc/08/68/21/181086821.db2.gz UGJVRSZJQAHWPK-UHFFFAOYSA-N 1 2 315.358 1.701 1 0 DDAFLO CC(C)n1nc(-c2cnc3nccnc3c2)c2c1nc[nH+]c2N ZINC000064503521 184298441 /nfs/dbraw/zinc/29/84/41/184298441.db2.gz OLYMWYHESNHWOK-UHFFFAOYSA-N 1 2 306.333 1.995 1 0 DDAFLO O=C(c1csnn1)N1CCC2(CN(c3cccc[nH+]3)C2)CC1 ZINC000004238143 181087067 /nfs/dbraw/zinc/08/70/67/181087067.db2.gz VZJNKZLUMSROHS-UHFFFAOYSA-N 1 2 315.402 1.676 1 0 DDAFLO O=C(OCc1ccccc1)[C@H]1C[C@]2(C[NH2+]1)C(=O)Nc1ccccc12 ZINC000095579894 185381366 /nfs/dbraw/zinc/38/13/66/185381366.db2.gz WDDNNMQSTPFSMZ-VQIMIIECSA-N 1 2 322.364 1.982 1 0 in-vitro DDAFLO Cc1cc(=O)oc2cc(C(=O)NC(=O)[C@@H]([NH3+])C(C)C)ccc12 ZINC000040395414 183060845 /nfs/dbraw/zinc/06/08/45/183060845.db2.gz FSFYWSFIXXONKQ-AWEZNQCLSA-N 1 2 302.330 1.341 1 0 DDAFLO C[N@@H+]1CCO[C@H](COc2ccc(CN3CCOCC3)cc2)C1 ZINC000040829317 183139288 /nfs/dbraw/zinc/13/92/88/183139288.db2.gz NVSNIJXGSXXZLS-KRWDZBQOSA-N 1 2 306.406 1.228 1 0 DDAFLO C[N@H+]1CCO[C@H](COc2ccc(CN3CCOCC3)cc2)C1 ZINC000040829317 183139289 /nfs/dbraw/zinc/13/92/89/183139289.db2.gz NVSNIJXGSXXZLS-KRWDZBQOSA-N 1 2 306.406 1.228 1 0 DDAFLO O=C(NC[NH+]1CCC(c2cccc[n+]2[O-])CC1)c1cccs1 ZINC000038882598 183012405 /nfs/dbraw/zinc/01/24/05/183012405.db2.gz YODATSHZUAAGFO-UHFFFAOYSA-N 1 2 317.414 1.948 1 0 DDAFLO Nc1cccc(CNC(=O)c2cc(-c3ccco3)nc(N)n2)[nH+]1 ZINC000042921270 183318584 /nfs/dbraw/zinc/31/85/84/183318584.db2.gz MPXGXZJPDNLULM-UHFFFAOYSA-N 1 2 310.317 1.226 1 0 DDAFLO COc1ccc([C@H]2[NH2+]C[C@@]3(C)CN2C[C@H](C)[C@H]3O)cc1OC ZINC000019324020 286379958 /nfs/dbraw/zinc/37/99/58/286379958.db2.gz DUDNGERFGALUCI-FKSAFCJBSA-N 1 2 306.406 1.625 2 0 DDAFLO CC(C)[C@@]1(O)[C@@H]2C(=O)O[C@H]1[C@@]13OCC[N@H+]1C[C@H]1CC[C@@H]2[C@]13C ZINC000014960078 560227997 /nfs/dbraw/zinc/22/79/97/560227997.db2.gz WDUVFLGBFJGYSE-AUAZTDMMSA-N 1 2 307.390 1.003 1 0 biogenic,in-vitro DDAFLO CC(C)[C@@]1(O)[C@@H]2C(=O)O[C@H]1[C@@]13OCC[N@@H+]1C[C@H]1CC[C@@H]2[C@]13C ZINC000014960078 560227999 /nfs/dbraw/zinc/22/79/99/560227999.db2.gz WDUVFLGBFJGYSE-AUAZTDMMSA-N 1 2 307.390 1.003 1 0 biogenic,in-vitro DDAFLO CC(C)COc1ccc(C(=O)OCC[NH+]2CCOCC2)c(O)c1 ZINC000020791303 182247462 /nfs/dbraw/zinc/24/74/62/182247462.db2.gz LMMRDFFJXVMWGQ-UHFFFAOYSA-N 1 2 323.389 1.916 3 0 DDAFLO Cc1cc(=O)oc2cc(C(=O)NC(=O)[C@@H]([NH3+])CC(C)C)ccc12 ZINC000040939133 183150069 /nfs/dbraw/zinc/15/00/69/183150069.db2.gz RSBNJPOTPIMXRE-ZDUSSCGKSA-N 1 2 316.357 1.731 1 0 DDAFLO COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)[N@H+](C)CCC314 ZINC000002020084 560185803 /nfs/dbraw/zinc/18/58/03/560185803.db2.gz BRUQQQPBMZOVGD-QCSYZSNVSA-N 1 2 315.369 1.048 1 0 in-vitro DDAFLO COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)[N@@H+](C)CCC314 ZINC000002020084 560185805 /nfs/dbraw/zinc/18/58/05/560185805.db2.gz BRUQQQPBMZOVGD-QCSYZSNVSA-N 1 2 315.369 1.048 1 0 in-vitro DDAFLO Cc1noc(C)c1-c1cncnc1NCC[NH+]1CCOCC1 ZINC000033362323 182706714 /nfs/dbraw/zinc/70/67/14/182706714.db2.gz JDKUKEQVSGBEOV-UHFFFAOYSA-N 1 2 303.366 1.493 1 0 DDAFLO Cc1cc2c(cc1C)-c1nnnn1[C@@H]([NH+]1CCCCC1)C(=O)N2 ZINC000095599127 185382465 /nfs/dbraw/zinc/38/24/65/185382465.db2.gz AAUBUGPHBKEZIJ-MRXNPFEDSA-N 1 2 312.377 1.894 1 0 DDAFLO