smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc(C[NH2+]CCc2ccc(OC)c(OC)c2)c1[O-] ZINC000004700625 181138953 /nfs/dbraw/zinc/13/89/53/181138953.db2.gz NKOJEHFERJBZSV-UHFFFAOYSA-N 0 3 317.385 2.750 50 10 DFCAHN CCN1CCN(c2ccc(CNCc3ccco3)cc2F)CC1 ZINC000078604289 191892973 /nfs/dbraw/zinc/89/29/73/191892973.db2.gz ZFUNAGOLLJYCJS-UHFFFAOYSA-N 0 3 317.408 2.850 50 10 DFCAHN [O-]c1ccccc1CN1CC[N@H+](C2CCCCC2)[C@@H](CCO)C1 ZINC000019227089 182109058 /nfs/dbraw/zinc/10/90/58/182109058.db2.gz FEBSHQRIIQAYOC-SFHVURJKSA-N 0 3 318.461 2.594 50 10 DFCAHN [O-]c1ccccc1CN1CC[N@@H+](C2CCCCC2)[C@@H](CCO)C1 ZINC000019227089 182109059 /nfs/dbraw/zinc/10/90/59/182109059.db2.gz FEBSHQRIIQAYOC-SFHVURJKSA-N 0 3 318.461 2.594 50 10 DFCAHN CN(C)c1ccc(C[N@H+](C)Cc2cc3c(cc2[O-])OCO3)cc1 ZINC000022366569 182319724 /nfs/dbraw/zinc/31/97/24/182319724.db2.gz KEJXFMJMGDQQLD-UHFFFAOYSA-N 0 3 314.385 2.819 50 10 DFCAHN CN(C)c1ccc(C[N@@H+](C)Cc2cc3c(cc2[O-])OCO3)cc1 ZINC000022366569 182319725 /nfs/dbraw/zinc/31/97/25/182319725.db2.gz KEJXFMJMGDQQLD-UHFFFAOYSA-N 0 3 314.385 2.819 50 10 DFCAHN CN(C)c1ccc(CN(C)Cc2cc3c(cc2O)OCO3)cc1 ZINC000022366569 182319726 /nfs/dbraw/zinc/31/97/26/182319726.db2.gz KEJXFMJMGDQQLD-UHFFFAOYSA-N 0 3 314.385 2.819 50 10 DFCAHN CC(=O)N[C@H]1CCCN(Cc2c(C)ccc(C(C)C)c2O)C1 ZINC000095464154 426373676 /nfs/dbraw/zinc/37/36/76/426373676.db2.gz JZAPPRVMVXCBAG-HNNXBMFYSA-N 0 3 304.434 2.925 50 10 DFCAHN CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@@H](c2cc(F)ccc2[O-])C1 ZINC000675055597 563909881 /nfs/dbraw/zinc/90/98/81/563909881.db2.gz VSRXPZZPKCXVLQ-WCQYABFASA-N 0 3 310.369 2.849 50 10 DFCAHN CC(C)(C)OC(=O)N1CC[C@@H]([NH3+])C[C@H]1c1cc(F)ccc1[O-] ZINC000675055696 563909868 /nfs/dbraw/zinc/90/98/68/563909868.db2.gz WNWNTLVZKUNMIT-YPMHNXCESA-N 0 3 310.369 2.931 50 10 DFCAHN CN(C)c1ccc([C@H](CNC(=O)c2ccccc2)N(C)C)cc1 ZINC000005097786 181203026 /nfs/dbraw/zinc/20/30/26/181203026.db2.gz HYZWLJUXORUKCA-SFHVURJKSA-N 0 3 311.429 2.785 50 10 DFCAHN COc1cccc([O-])c1C[NH2+][C@@H]1COc2c(cccc2OC)C1 ZINC000015071630 425778167 /nfs/dbraw/zinc/77/81/67/425778167.db2.gz AXAKZFQIQGFXFW-ZDUSSCGKSA-N 0 3 315.369 2.503 50 10 DFCAHN COc1cccc([O-])c1C[NH2+][C@H]1COc2c(cccc2OC)C1 ZINC000015071632 425778769 /nfs/dbraw/zinc/77/87/69/425778769.db2.gz AXAKZFQIQGFXFW-CYBMUJFWSA-N 0 3 315.369 2.503 50 10 DFCAHN COc1cc(CNCc2cccc(OC)c2O)cc(OC)c1 ZINC000098212997 426480493 /nfs/dbraw/zinc/48/04/93/426480493.db2.gz DVLKWNOFOHLJGB-UHFFFAOYSA-N 0 3 303.358 2.708 50 10 DFCAHN CC(C)(C)OC(=O)N1CC[C@H]([NH3+])C[C@H]1c1cc(F)ccc1[O-] ZINC000675055686 563909949 /nfs/dbraw/zinc/90/99/49/563909949.db2.gz WNWNTLVZKUNMIT-AAEUAGOBSA-N 0 3 310.369 2.931 50 10 DFCAHN CCCCN(C)C(=O)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000004680722 181136212 /nfs/dbraw/zinc/13/62/12/181136212.db2.gz WSRXBDHBAWJWHP-UHFFFAOYSA-N 0 3 304.434 2.863 50 10 DFCAHN CC[C@@H]([NH2+][C@@H]1CCCN(c2cccnn2)C1)c1ccccc1[O-] ZINC000156605482 197126810 /nfs/dbraw/zinc/12/68/10/197126810.db2.gz WPXCLSJYNBONSI-GDBMZVCRSA-N 0 3 312.417 2.892 50 10 DFCAHN COc1cccc([C@H]2NCCc3cc(OC)c(OC)cc32)c1O ZINC000000188170 425544113 /nfs/dbraw/zinc/54/41/13/425544113.db2.gz ZDGMSHXREFSHRS-QGZVFWFLSA-N 0 3 315.369 2.653 50 10 DFCAHN Cc1cc(O)c(CN2CCN(Cc3ccncc3)CC2)cc1C ZINC000047982833 425872878 /nfs/dbraw/zinc/87/28/78/425872878.db2.gz ZFLXQSWIGHTEJV-UHFFFAOYSA-N 0 3 311.429 2.722 50 10 DFCAHN CO[C@]1(C)C[C@H]([N@H+](C)Cc2cc3c(cc2[O-])OCO3)C1(C)C ZINC000097010284 185396556 /nfs/dbraw/zinc/39/65/56/185396556.db2.gz WGRNYFDRNAMIFB-DOTOQJQBSA-N 0 3 307.390 2.756 50 10 DFCAHN CO[C@]1(C)C[C@H]([N@@H+](C)Cc2cc3c(cc2[O-])OCO3)C1(C)C ZINC000097010284 185396557 /nfs/dbraw/zinc/39/65/57/185396557.db2.gz WGRNYFDRNAMIFB-DOTOQJQBSA-N 0 3 307.390 2.756 50 10 DFCAHN COc1ccc(O)c(CN2CCN(Cc3ccccc3)CC2)c1 ZINC000019608609 182133574 /nfs/dbraw/zinc/13/35/74/182133574.db2.gz BQSBBLWCKVMYOZ-UHFFFAOYSA-N 0 3 312.413 2.719 50 10 DFCAHN COc1cccc([C@@H]2NCCc3cc(OC)c(OC)cc32)c1O ZINC000000188165 425543620 /nfs/dbraw/zinc/54/36/20/425543620.db2.gz ZDGMSHXREFSHRS-KRWDZBQOSA-N 0 3 315.369 2.653 50 10 DFCAHN COc1cccc(CNCc2ccc(OC)c(OC)c2)c1O ZINC000040477122 183075158 /nfs/dbraw/zinc/07/51/58/183075158.db2.gz TUOPAWHAOBGJDL-UHFFFAOYSA-N 0 3 303.358 2.708 50 10 DFCAHN C[C@@H]1CCCN(C(=O)C2CC[NH+](Cc3ccccc3[O-])CC2)C1 ZINC000000317591 425553181 /nfs/dbraw/zinc/55/31/81/425553181.db2.gz QQKJMJISGXBWPK-OAHLLOKOSA-N 0 3 316.445 2.863 50 10 DFCAHN CO[C@@]1(C)C[C@H]([N@H+](C)Cc2cc3c(cc2[O-])OCO3)C1(C)C ZINC000097010289 185396746 /nfs/dbraw/zinc/39/67/46/185396746.db2.gz WGRNYFDRNAMIFB-RDJZCZTQSA-N 0 3 307.390 2.756 50 10 DFCAHN CO[C@@]1(C)C[C@H]([N@@H+](C)Cc2cc3c(cc2[O-])OCO3)C1(C)C ZINC000097010289 185396747 /nfs/dbraw/zinc/39/67/47/185396747.db2.gz WGRNYFDRNAMIFB-RDJZCZTQSA-N 0 3 307.390 2.756 50 10 DFCAHN COc1cccc2c1OC[C@@H](NCc1ccc3c(c1)CCO3)C2 ZINC000020386613 182213348 /nfs/dbraw/zinc/21/33/48/182213348.db2.gz ZZAUYXSGQWDCSV-INIZCTEOSA-N 0 3 311.381 2.723 50 10 DFCAHN Cc1ccc([O-])c(C[N@@H+]2CCC[C@@H](C(=O)N3CCCC3)C2)c1 ZINC000065469008 184350786 /nfs/dbraw/zinc/35/07/86/184350786.db2.gz LPEYRWKBXLDRHR-OAHLLOKOSA-N 0 3 302.418 2.535 50 10 DFCAHN Cc1ccc([O-])c(C[N@H+]2CCC[C@@H](C(=O)N3CCCC3)C2)c1 ZINC000065469008 184350787 /nfs/dbraw/zinc/35/07/87/184350787.db2.gz LPEYRWKBXLDRHR-OAHLLOKOSA-N 0 3 302.418 2.535 50 10 DFCAHN CO[C@]1(C)C[C@@H]([N@H+](C)Cc2cc3c(cc2[O-])OCO3)C1(C)C ZINC000097010281 185396667 /nfs/dbraw/zinc/39/66/67/185396667.db2.gz WGRNYFDRNAMIFB-NVXWUHKLSA-N 0 3 307.390 2.756 50 10 DFCAHN CO[C@]1(C)C[C@@H]([N@@H+](C)Cc2cc3c(cc2[O-])OCO3)C1(C)C ZINC000097010281 185396668 /nfs/dbraw/zinc/39/66/68/185396668.db2.gz WGRNYFDRNAMIFB-NVXWUHKLSA-N 0 3 307.390 2.756 50 10 DFCAHN CN(C)c1ccc([C@H](CNC(=O)c2cccs2)N(C)C)cc1 ZINC000005097747 181202949 /nfs/dbraw/zinc/20/29/49/181202949.db2.gz DIGKFLUHLAOROL-HNNXBMFYSA-N 0 3 317.458 2.847 50 10 DFCAHN CN(C)c1ccc([C@@H](CNC(=O)c2cccs2)N(C)C)cc1 ZINC000005097746 181203205 /nfs/dbraw/zinc/20/32/05/181203205.db2.gz DIGKFLUHLAOROL-OAHLLOKOSA-N 0 3 317.458 2.847 50 10 DFCAHN [O-]c1c(O)cc2c(c1Cl)CC[NH2+]C[C@H]2c1ccc(O)cc1 ZINC000022116608 182309282 /nfs/dbraw/zinc/30/92/82/182309282.db2.gz TVURRHSHRRELCG-ZDUSSCGKSA-N 0 3 305.761 2.734 50 10 fda DFCAHN CC(C)(C)OC(=O)N1CC[C@@H]([NH3+])C[C@@H]1c1cc(F)ccc1[O-] ZINC000675055690 563909898 /nfs/dbraw/zinc/90/98/98/563909898.db2.gz WNWNTLVZKUNMIT-DGCLKSJQSA-N 0 3 310.369 2.931 50 10 DFCAHN C[C@H]1CCCN(C(=O)C2CC[NH+](Cc3ccccc3[O-])CC2)C1 ZINC000000317590 180757946 /nfs/dbraw/zinc/75/79/46/180757946.db2.gz QQKJMJISGXBWPK-HNNXBMFYSA-N 0 3 316.445 2.863 50 10 DFCAHN CN(C)c1ccc([C@H](CNC(=O)CC(C)(C)C)N(C)C)cc1 ZINC000005097656 181203236 /nfs/dbraw/zinc/20/32/36/181203236.db2.gz VHHXLUVWBQRUTG-INIZCTEOSA-N 0 3 305.466 2.908 50 10 DFCAHN CC[C@@H]([NH2+][C@@H]1CC(=O)N(CC(F)(F)F)C1)c1ccccc1[O-] ZINC000156646037 398951073 /nfs/dbraw/zinc/95/10/73/398951073.db2.gz MTGJDBDEUJOCPV-ZYHUDNBSSA-N 0 3 316.323 2.596 50 10 DFCAHN Cc1cc([O-])c(C[N@@H+]2CCC[C@@H](C(=O)NCC3CC3)C2)cc1C ZINC000054521142 425890684 /nfs/dbraw/zinc/89/06/84/425890684.db2.gz MVUKKLRASMMNMA-MRXNPFEDSA-N 0 3 316.445 2.747 50 10 DFCAHN Cc1cc([O-])c(C[N@H+]2CCC[C@@H](C(=O)NCC3CC3)C2)cc1C ZINC000054521142 425890685 /nfs/dbraw/zinc/89/06/85/425890685.db2.gz MVUKKLRASMMNMA-MRXNPFEDSA-N 0 3 316.445 2.747 50 10 DFCAHN C[NH+](C)Cc1cc(-c2nccn2CCc2cccnc2)ccc1[O-] ZINC000071721498 191014536 /nfs/dbraw/zinc/01/45/36/191014536.db2.gz GVPWIWHJMNUVED-UHFFFAOYSA-N 0 3 322.412 2.955 50 10 DFCAHN CCCC(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005097899 181202997 /nfs/dbraw/zinc/20/29/97/181202997.db2.gz VSJIIMJANVZCTI-QGZVFWFLSA-N 0 3 303.450 2.806 50 10 DFCAHN COc1ccc(O)c([C@H]2NCCc3cc(OC)c(OC)cc32)c1 ZINC000003145456 286339312 /nfs/dbraw/zinc/33/93/12/286339312.db2.gz HKAUCQPRSJTDED-SFHVURJKSA-N 0 3 315.369 2.653 50 10 DFCAHN CC(C)(C)OC(=O)N1CCC[C@@H](NCc2ccc(N)cc2)C1 ZINC000036075386 425844839 /nfs/dbraw/zinc/84/48/39/425844839.db2.gz WHZAGPRKWAFGKU-OAHLLOKOSA-N 0 3 305.422 2.758 50 10 DFCAHN O[C@H](CNCc1ccc2c(c1)CCO2)c1ccc(F)cc1F ZINC000071819555 425991543 /nfs/dbraw/zinc/99/15/43/425991543.db2.gz OJRBIBYFFRQHFQ-MRXNPFEDSA-N 0 3 305.324 2.723 50 10 DFCAHN C[C@@H]1CCCN(C(=O)CCNCc2ccc3c(c2)CCCO3)C1 ZINC000065396427 184335139 /nfs/dbraw/zinc/33/51/39/184335139.db2.gz KBFGOARMGXHSGK-OAHLLOKOSA-N 0 3 316.445 2.750 50 10 DFCAHN CCOC(=O)C1CCN(Cc2c(C)c(O)c(C)c(C)c2O)CC1 ZINC000065519459 184358350 /nfs/dbraw/zinc/35/83/50/184358350.db2.gz CGRRREIUHQCFPB-UHFFFAOYSA-N 0 3 321.417 2.798 50 10 DFCAHN COc1cc2c(cc1OC)CN(CCc1ccc(N)cc1)CC2 ZINC000002541718 425595123 /nfs/dbraw/zinc/59/51/23/425595123.db2.gz DGOOLMGPMIHRFY-UHFFFAOYSA-N 0 3 312.413 2.887 50 10 DFCAHN Cc1n[nH]c(C)c1CNCc1ccc(N2CCSCC2)cc1 ZINC000065512383 184357459 /nfs/dbraw/zinc/35/74/59/184357459.db2.gz GWWJLXDNGAAEON-UHFFFAOYSA-N 0 3 316.474 2.870 50 10 DFCAHN CC[C@@H]([NH2+][C@H]1CCCN(c2cccnn2)C1)c1ccccc1[O-] ZINC000156605666 197126657 /nfs/dbraw/zinc/12/66/57/197126657.db2.gz WPXCLSJYNBONSI-GOEBONIOSA-N 0 3 312.417 2.892 50 10 DFCAHN CCOC(=O)N[C@H]1CCCN(Cc2cc(C)c(C)cc2O)C1 ZINC000054517786 425890656 /nfs/dbraw/zinc/89/06/56/425890656.db2.gz LWGPLRZIRFZCLO-HNNXBMFYSA-N 0 3 306.406 2.720 50 10 DFCAHN COc1ccc([C@H]2[NH2+]CCc3cc(OC)c(OC)cc32)c([O-])c1 ZINC000000034489 425530551 /nfs/dbraw/zinc/53/05/51/425530551.db2.gz GELCPQIVVOBODV-GOSISDBHSA-N 0 3 315.369 2.653 50 10 DFCAHN O=C(CC[C@H]1CCC[N@@H+](Cc2ccccc2[O-])C1)NC1CC1 ZINC000011708165 425712330 /nfs/dbraw/zinc/71/23/30/425712330.db2.gz HRBZMIXTFVMBOZ-CQSZACIVSA-N 0 3 302.418 2.663 50 10 DFCAHN O=C(CC[C@H]1CCC[N@H+](Cc2ccccc2[O-])C1)NC1CC1 ZINC000011708165 425712334 /nfs/dbraw/zinc/71/23/34/425712334.db2.gz HRBZMIXTFVMBOZ-CQSZACIVSA-N 0 3 302.418 2.663 50 10 DFCAHN CCOc1cccc(C[NH2+]C[C@@H]2NCCc3ccccc32)c1[O-] ZINC000020506630 182225992 /nfs/dbraw/zinc/22/59/92/182225992.db2.gz TWEQYXOLTKMQBK-KRWDZBQOSA-N 0 3 312.413 2.768 50 10 DFCAHN COc1cccc(C[N@@H+]2CC[C@@](O)(c3ccccc3C)C2)c1[O-] ZINC000065470498 184350841 /nfs/dbraw/zinc/35/08/41/184350841.db2.gz PEJVOEMVFLEMQY-IBGZPJMESA-N 0 3 313.397 2.803 50 10 DFCAHN COc1cccc(C[N@H+]2CC[C@@](O)(c3ccccc3C)C2)c1[O-] ZINC000065470498 184350843 /nfs/dbraw/zinc/35/08/43/184350843.db2.gz PEJVOEMVFLEMQY-IBGZPJMESA-N 0 3 313.397 2.803 50 10 DFCAHN O=C1CCCN1CCC1CC[NH+](Cc2cc(F)ccc2[O-])CC1 ZINC000067850092 425913877 /nfs/dbraw/zinc/91/38/77/425913877.db2.gz UEFJYKFOEJLDAW-UHFFFAOYSA-N 0 3 320.408 2.756 50 10 DFCAHN CN(C)c1ccc([C@@H](CNC(=O)c2ccccc2)N(C)C)cc1 ZINC000005097785 181203213 /nfs/dbraw/zinc/20/32/13/181203213.db2.gz HYZWLJUXORUKCA-GOSISDBHSA-N 0 3 311.429 2.785 50 10 DFCAHN COc1cccc(C[NH2+][C@H](C)c2ccc(-n3cncn3)cc2)c1[O-] ZINC000071792495 184842394 /nfs/dbraw/zinc/84/23/94/184842394.db2.gz DWKDWRHBIZURLS-CYBMUJFWSA-N 0 3 324.384 2.832 50 10 DFCAHN CC[C@H](C)NC(=O)C1CC[NH+](Cc2cccc(OC)c2[O-])CC1 ZINC000000299329 425551466 /nfs/dbraw/zinc/55/14/66/425551466.db2.gz DXKGFZBEFHZCPW-ZDUSSCGKSA-N 0 3 320.433 2.528 50 10 DFCAHN COc1ccc(O)c([C@@H]2NCCc3cc(OC)c(OC)cc32)c1 ZINC000003145455 277422647 /nfs/dbraw/zinc/42/26/47/277422647.db2.gz HKAUCQPRSJTDED-GOSISDBHSA-N 0 3 315.369 2.653 50 10 DFCAHN CN(C)c1ccc([C@@H](CNC(=O)CC(C)(C)C)N(C)C)cc1 ZINC000005097657 181203348 /nfs/dbraw/zinc/20/33/48/181203348.db2.gz VHHXLUVWBQRUTG-MRXNPFEDSA-N 0 3 305.466 2.908 50 10 DFCAHN COc1ccc(CNCc2cccc(OC)c2O)c(OC)c1 ZINC000040477121 183075195 /nfs/dbraw/zinc/07/51/95/183075195.db2.gz ZWFDFFVCSUZSMH-UHFFFAOYSA-N 0 3 303.358 2.708 50 10 DFCAHN COc1cccc(CN(C)C[C@H]2COc3ccccc3O2)c1O ZINC000065425770 184343032 /nfs/dbraw/zinc/34/30/32/184343032.db2.gz LLWKAAQGTPKVSJ-AWEZNQCLSA-N 0 3 315.369 2.673 50 10 DFCAHN CC[C@H]([NH2+][C@@H]1CCCN(c2cccnn2)C1)c1ccccc1[O-] ZINC000156605378 197126300 /nfs/dbraw/zinc/12/63/00/197126300.db2.gz WPXCLSJYNBONSI-ZBFHGGJFSA-N 0 3 312.417 2.892 50 10 DFCAHN [O-]c1c(O)cc2c(c1Cl)CC[NH2+]C[C@@H]2c1ccc(O)cc1 ZINC000022116612 425797568 /nfs/dbraw/zinc/79/75/68/425797568.db2.gz TVURRHSHRRELCG-CYBMUJFWSA-N 0 3 305.761 2.734 50 10 fda DFCAHN COc1cccc(CN2CCN(Cc3ccccc3)CC2)c1O ZINC000019359561 182118885 /nfs/dbraw/zinc/11/88/85/182118885.db2.gz LGKLDNVNVVARAL-UHFFFAOYSA-N 0 3 312.413 2.719 50 10 DFCAHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(c2ncccn2)CC1 ZINC000019902822 425790294 /nfs/dbraw/zinc/79/02/94/425790294.db2.gz PCBQNKXXRDXNPA-UHFFFAOYSA-N 0 3 320.396 2.658 50 10 DFCAHN O[C@@H](CNCc1ccc2c(c1)CCO2)c1ccc(F)cc1F ZINC000071819554 425991574 /nfs/dbraw/zinc/99/15/74/425991574.db2.gz OJRBIBYFFRQHFQ-INIZCTEOSA-N 0 3 305.324 2.723 50 10 DFCAHN CCOc1cccc([C@H]2NCCN=C2NC2CCCCC2)c1O ZINC000075567235 426076904 /nfs/dbraw/zinc/07/69/04/426076904.db2.gz DFFOBQDLWSFQIR-MRXNPFEDSA-N 0 3 317.433 2.756 50 10 DFCAHN CC[C@H]([NH2+][C@H]1CC(=O)N(CC(F)(F)F)C1)c1ccccc1[O-] ZINC000156646167 398951232 /nfs/dbraw/zinc/95/12/32/398951232.db2.gz MTGJDBDEUJOCPV-JQWIXIFHSA-N 0 3 316.323 2.596 50 10 DFCAHN CC[C@H]([NH2+][C@H]1CCCN(c2cccnn2)C1)c1ccccc1[O-] ZINC000156605550 197126506 /nfs/dbraw/zinc/12/65/06/197126506.db2.gz WPXCLSJYNBONSI-HOCLYGCPSA-N 0 3 312.417 2.892 50 10 DFCAHN O=C(CC[C@@H]1CCC[N@@H+](Cc2ccccc2[O-])C1)NC1CC1 ZINC000011708173 425711515 /nfs/dbraw/zinc/71/15/15/425711515.db2.gz HRBZMIXTFVMBOZ-AWEZNQCLSA-N 0 3 302.418 2.663 50 10 DFCAHN O=C(CC[C@@H]1CCC[N@H+](Cc2ccccc2[O-])C1)NC1CC1 ZINC000011708173 425711519 /nfs/dbraw/zinc/71/15/19/425711519.db2.gz HRBZMIXTFVMBOZ-AWEZNQCLSA-N 0 3 302.418 2.663 50 10 DFCAHN COc1cccc(CN(C)C[C@@H]2COc3ccccc3O2)c1O ZINC000065425768 184342897 /nfs/dbraw/zinc/34/28/97/184342897.db2.gz LLWKAAQGTPKVSJ-CQSZACIVSA-N 0 3 315.369 2.673 50 10 DFCAHN Cc1ccc([O-])c(C[N@@H+]2CCC[C@H](C(=O)N3CCCC3)C2)c1 ZINC000065469004 184350772 /nfs/dbraw/zinc/35/07/72/184350772.db2.gz LPEYRWKBXLDRHR-HNNXBMFYSA-N 0 3 302.418 2.535 50 10 DFCAHN Cc1ccc([O-])c(C[N@H+]2CCC[C@H](C(=O)N3CCCC3)C2)c1 ZINC000065469004 184350773 /nfs/dbraw/zinc/35/07/73/184350773.db2.gz LPEYRWKBXLDRHR-HNNXBMFYSA-N 0 3 302.418 2.535 50 10 DFCAHN CCOc1cccc([C@@H]2NCCN=C2NC2CCCCC2)c1O ZINC000075567236 426077467 /nfs/dbraw/zinc/07/74/67/426077467.db2.gz DFFOBQDLWSFQIR-INIZCTEOSA-N 0 3 317.433 2.756 50 10 DFCAHN C[C@H]1CCCN(C(=O)CCNCc2ccc3c(c2)CCCO3)C1 ZINC000065396428 184335460 /nfs/dbraw/zinc/33/54/60/184335460.db2.gz KBFGOARMGXHSGK-HNNXBMFYSA-N 0 3 316.445 2.750 50 10 DFCAHN COc1cccc(CN2CC[C@H](n3nc(C)cc3C)C2)c1O ZINC000065399242 184336684 /nfs/dbraw/zinc/33/66/84/184336684.db2.gz QYFDMOXTLVPGAP-HNNXBMFYSA-N 0 3 301.390 2.661 50 10 DFCAHN COc1cccc(C[N@@H+]2CC[C@H](n3nc(C)cc3C)C2)c1[O-] ZINC000065399242 184336686 /nfs/dbraw/zinc/33/66/86/184336686.db2.gz QYFDMOXTLVPGAP-HNNXBMFYSA-N 0 3 301.390 2.661 50 10 DFCAHN COc1cccc(C[N@H+]2CC[C@H](n3nc(C)cc3C)C2)c1[O-] ZINC000065399242 184336689 /nfs/dbraw/zinc/33/66/89/184336689.db2.gz QYFDMOXTLVPGAP-HNNXBMFYSA-N 0 3 301.390 2.661 50 10 DFCAHN C[C@@H](NCc1ccc(N2CCOCC2)c(F)c1)c1cccnc1 ZINC000066970240 425907728 /nfs/dbraw/zinc/90/77/28/425907728.db2.gz SLKHKEOJGUREHZ-CQSZACIVSA-N 0 3 315.392 2.908 50 10 DFCAHN CC(=O)N[C@@H]1CCCN(Cc2c(C)ccc(C(C)C)c2O)C1 ZINC000095464155 277046084 /nfs/dbraw/zinc/04/60/84/277046084.db2.gz JZAPPRVMVXCBAG-OAHLLOKOSA-N 0 3 304.434 2.925 50 10 DFCAHN CC(C)(C)OC(=O)N1CCC[C@H](NCc2ccc(N)cc2)C1 ZINC000036075385 425844994 /nfs/dbraw/zinc/84/49/94/425844994.db2.gz WHZAGPRKWAFGKU-HNNXBMFYSA-N 0 3 305.422 2.758 50 10 DFCAHN CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@@H](c2cc(F)ccc2[O-])C1 ZINC000675055596 563909927 /nfs/dbraw/zinc/90/99/27/563909927.db2.gz VSRXPZZPKCXVLQ-DGCLKSJQSA-N 0 3 310.369 2.849 50 10 DFCAHN COc1ccc(C[C@H]2C[NH2+]Cc3c([O-])c(OC)ccc32)cc1O ZINC000003848608 181049138 /nfs/dbraw/zinc/04/91/38/181049138.db2.gz BLQPAMDXVCVNOA-LBPRGKRZSA-N 0 3 315.369 2.545 50 10 DFCAHN COc1cccc2c1OC[C@H](NCc1ccc3c(c1)CCO3)C2 ZINC000020386606 182213887 /nfs/dbraw/zinc/21/38/87/182213887.db2.gz ZZAUYXSGQWDCSV-MRXNPFEDSA-N 0 3 311.381 2.723 50 10 DFCAHN CC1CCN(C(=O)C2CC[NH+](Cc3ccccc3[O-])CC2)CC1 ZINC000000317681 425553519 /nfs/dbraw/zinc/55/35/19/425553519.db2.gz HQQQWRCYIQJRIX-UHFFFAOYSA-N 0 3 316.445 2.863 50 10 DFCAHN COc1ccc(CN(C)Cc2cc3c(cc2O)OCO3)cc1 ZINC000006209130 181319453 /nfs/dbraw/zinc/31/94/53/181319453.db2.gz BTJBTZKSGNHWNA-UHFFFAOYSA-N 0 3 301.342 2.762 50 10 DFCAHN CCOc1cccc(C[NH2+]C[C@H]2NCCc3ccccc32)c1[O-] ZINC000020506631 182225552 /nfs/dbraw/zinc/22/55/52/182225552.db2.gz TWEQYXOLTKMQBK-QGZVFWFLSA-N 0 3 312.413 2.768 50 10 DFCAHN CC(C)(C)OC(=O)N[C@@H]1CC[NH2+][C@H](c2cc(F)ccc2[O-])C1 ZINC000675055601 563909902 /nfs/dbraw/zinc/90/99/02/563909902.db2.gz VSRXPZZPKCXVLQ-YPMHNXCESA-N 0 3 310.369 2.849 50 10 DFCAHN Cc1ccsc1/C=C1\SC(=S)N(CCN(C)C)C1=O ZINC000096935939 185392850 /nfs/dbraw/zinc/39/28/50/185392850.db2.gz XSLMLUNKGFGASA-FLIBITNWSA-N 0 3 312.485 2.819 50 10 DFCAHN O=C(NC1CCCC1)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000004680255 181135890 /nfs/dbraw/zinc/13/58/90/181135890.db2.gz KKDDUSPDQYXEGH-UHFFFAOYSA-N 0 3 302.418 2.663 50 10 DFCAHN Cc1ccc([O-])c(C[NH2+]C2(C(=O)NCC3CC3)CCCC2)c1 ZINC000154570448 398942318 /nfs/dbraw/zinc/94/23/18/398942318.db2.gz HSWSDUUSCRIBTG-UHFFFAOYSA-N 0 3 302.418 2.629 50 10 DFCAHN Cc1n[nH]cc1CNCc1ccc(N2CCSCC2)cc1 ZINC000065512552 399244415 /nfs/dbraw/zinc/24/44/15/399244415.db2.gz QXDVVSBFLVXLFV-UHFFFAOYSA-N 0 3 302.447 2.561 50 10 DFCAHN CC1(C)OC(=O)C(=CC(=O)C=CCN2CCCCCC2)C(=O)O1 ZINC000025723163 425808580 /nfs/dbraw/zinc/80/85/80/425808580.db2.gz FVIXNGBENKBKNZ-NVGJIZNYSA-N 0 3 321.373 2.581 50 10 DFCAHN COc1ccc(C[C@@H]2C[NH2+]Cc3c([O-])c(OC)ccc32)cc1O ZINC000003848606 181049312 /nfs/dbraw/zinc/04/93/12/181049312.db2.gz BLQPAMDXVCVNOA-GFCCVEGCSA-N 0 3 315.369 2.545 50 10 DFCAHN COc1ccc(CN2CCN(Cc3ccccc3)CC2)c(O)c1 ZINC000019634808 182134307 /nfs/dbraw/zinc/13/43/07/182134307.db2.gz LHVBSLSWEHZJFL-UHFFFAOYSA-N 0 3 312.413 2.719 50 10 DFCAHN COc1cccc(C[N@@H+]2CC[C@](O)(c3ccccc3C)C2)c1[O-] ZINC000065470501 184350818 /nfs/dbraw/zinc/35/08/18/184350818.db2.gz PEJVOEMVFLEMQY-LJQANCHMSA-N 0 3 313.397 2.803 50 10 DFCAHN COc1cccc(C[N@H+]2CC[C@](O)(c3ccccc3C)C2)c1[O-] ZINC000065470501 184350819 /nfs/dbraw/zinc/35/08/19/184350819.db2.gz PEJVOEMVFLEMQY-LJQANCHMSA-N 0 3 313.397 2.803 50 10 DFCAHN C[C@H](NCc1ccc(N2CCOCC2)c(F)c1)c1cccnc1 ZINC000066970239 425907879 /nfs/dbraw/zinc/90/78/79/425907879.db2.gz SLKHKEOJGUREHZ-AWEZNQCLSA-N 0 3 315.392 2.908 50 10 DFCAHN COc1ccc([C@@H]2[NH2+]CCc3cc(OC)c(OC)cc32)c([O-])c1 ZINC000000034488 425529855 /nfs/dbraw/zinc/52/98/55/425529855.db2.gz GELCPQIVVOBODV-SFHVURJKSA-N 0 3 315.369 2.653 50 10 DFCAHN CC[C@@H](C)NC(=O)C1CC[NH+](Cc2cccc(OC)c2[O-])CC1 ZINC000000299327 425550887 /nfs/dbraw/zinc/55/08/87/425550887.db2.gz DXKGFZBEFHZCPW-CYBMUJFWSA-N 0 3 320.433 2.528 50 10 DFCAHN COc1cccc(C[NH2+][C@@H](C)c2ccc(-n3cncn3)cc2)c1[O-] ZINC000071792494 425988965 /nfs/dbraw/zinc/98/89/65/425988965.db2.gz DWKDWRHBIZURLS-ZDUSSCGKSA-N 0 3 324.384 2.832 50 10 DFCAHN CC[C@@H]([NH2+][C@H]1CC(=O)N(CC(F)(F)F)C1)c1ccccc1[O-] ZINC000156646293 398951011 /nfs/dbraw/zinc/95/10/11/398951011.db2.gz MTGJDBDEUJOCPV-CMPLNLGQSA-N 0 3 316.323 2.596 50 10 DFCAHN Cc1cc([O-])c(C[N@@H+]2CCC[C@H](C(=O)NCC3CC3)C2)cc1C ZINC000054521141 425890464 /nfs/dbraw/zinc/89/04/64/425890464.db2.gz MVUKKLRASMMNMA-INIZCTEOSA-N 0 3 316.445 2.747 50 10 DFCAHN Cc1cc([O-])c(C[N@H+]2CCC[C@H](C(=O)NCC3CC3)C2)cc1C ZINC000054521141 425890465 /nfs/dbraw/zinc/89/04/65/425890465.db2.gz MVUKKLRASMMNMA-INIZCTEOSA-N 0 3 316.445 2.747 50 10 DFCAHN COc1cccc(C[NH+]2CCC(C(=O)NC(C)(C)C)CC2)c1[O-] ZINC000000299332 425551053 /nfs/dbraw/zinc/55/10/53/425551053.db2.gz YJHGMACWPUFXBI-UHFFFAOYSA-N 0 3 320.433 2.528 50 10 DFCAHN CN1CCC(CC(=O)NCc2ccc(N3CCCC3)cc2)CC1 ZINC000072117294 426009326 /nfs/dbraw/zinc/00/93/26/426009326.db2.gz DMDDBHLMJUWACY-UHFFFAOYSA-N 0 3 315.461 2.635 50 10 DFCAHN CCCCNC(=O)C1CC[NH+](Cc2cccc(OC)c2[O-])CC1 ZINC000004552811 181123762 /nfs/dbraw/zinc/12/37/62/181123762.db2.gz KKMHPOHAUOBSKV-UHFFFAOYSA-N 0 3 320.433 2.529 50 10 DFCAHN CCCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCCC1 ZINC000005097898 181203221 /nfs/dbraw/zinc/20/32/21/181203221.db2.gz VSJIIMJANVZCTI-KRWDZBQOSA-N 0 3 303.450 2.806 50 10 DFCAHN CCOC(=O)C1CCN(Cc2cccc(OCC)c2O)CC1 ZINC000020146108 182192212 /nfs/dbraw/zinc/19/22/12/182192212.db2.gz JQDZCZSPRILGKG-UHFFFAOYSA-N 0 3 307.390 2.566 50 10 DFCAHN CC(C)CCNC(=O)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000000299325 425551118 /nfs/dbraw/zinc/55/11/18/425551118.db2.gz IRUJGTKYXQLPRX-UHFFFAOYSA-N 0 3 304.434 2.767 50 10 DFCAHN O[C@H](CNCc1ccc2c(c1)CCO2)c1ccc(F)c(F)c1 ZINC000071819547 425991221 /nfs/dbraw/zinc/99/12/21/425991221.db2.gz QKCXRXFVRWMGJZ-MRXNPFEDSA-N 0 3 305.324 2.723 50 10 DFCAHN CC(C)(C)OC(=O)N1CC[C@H]([NH3+])C[C@@H]1c1cc(F)ccc1[O-] ZINC000675055695 563909818 /nfs/dbraw/zinc/90/98/18/563909818.db2.gz WNWNTLVZKUNMIT-WCQYABFASA-N 0 3 310.369 2.931 50 10 DFCAHN CCOC(=O)N[C@@H]1CCCN(Cc2cc(C)c(C)cc2O)C1 ZINC000054517784 425890448 /nfs/dbraw/zinc/89/04/48/425890448.db2.gz LWGPLRZIRFZCLO-OAHLLOKOSA-N 0 3 306.406 2.720 50 10 DFCAHN O[C@@H](CNCc1ccc2c(c1)CCO2)c1ccc(F)c(F)c1 ZINC000071819546 425990932 /nfs/dbraw/zinc/99/09/32/425990932.db2.gz QKCXRXFVRWMGJZ-INIZCTEOSA-N 0 3 305.324 2.723 50 10 DFCAHN CO[C@@]1(C)C[C@@H]([N@H+](C)Cc2cc3c(cc2[O-])OCO3)C1(C)C ZINC000097010287 185396539 /nfs/dbraw/zinc/39/65/39/185396539.db2.gz WGRNYFDRNAMIFB-WBVHZDCISA-N 0 3 307.390 2.756 50 10 DFCAHN CO[C@@]1(C)C[C@@H]([N@@H+](C)Cc2cc3c(cc2[O-])OCO3)C1(C)C ZINC000097010287 185396540 /nfs/dbraw/zinc/39/65/40/185396540.db2.gz WGRNYFDRNAMIFB-WBVHZDCISA-N 0 3 307.390 2.756 50 10 DFCAHN O=C(C1CC[NH+](Cc2ccccc2[O-])CC1)N1CCCCC1 ZINC000004591454 181128145 /nfs/dbraw/zinc/12/81/45/181128145.db2.gz KTNCKQREVLTMAU-UHFFFAOYSA-N 0 3 302.418 2.617 50 10 DFCAHN Cc1ccc(CNCc2ccc(N3CCNC(=O)C3)cc2)cc1C ZINC000075800435 398822241 /nfs/dbraw/zinc/82/22/41/398822241.db2.gz XGYUFEQBAVCZLS-UHFFFAOYSA-N 0 3 323.440 2.529 50 10 DFCAHN CC[C@H]([NH2+][C@@H]1CC(=O)N(CC(F)(F)F)C1)c1ccccc1[O-] ZINC000156645894 398951272 /nfs/dbraw/zinc/95/12/72/398951272.db2.gz MTGJDBDEUJOCPV-PWSUYJOCSA-N 0 3 316.323 2.596 50 10 DFCAHN [O-]c1ccccc1CN1CC[N@H+](C2CCCCC2)[C@H](CCO)C1 ZINC000019227086 182109199 /nfs/dbraw/zinc/10/91/99/182109199.db2.gz FEBSHQRIIQAYOC-GOSISDBHSA-N 0 3 318.461 2.594 50 10 DFCAHN [O-]c1ccccc1CN1CC[N@@H+](C2CCCCC2)[C@H](CCO)C1 ZINC000019227086 182109201 /nfs/dbraw/zinc/10/92/01/182109201.db2.gz FEBSHQRIIQAYOC-GOSISDBHSA-N 0 3 318.461 2.594 50 10 DFCAHN CC(C)(C)c1cc(CN(CCO)CCO)c(O)c(C(C)(C)C)c1 ZINC000000192157 425544168 /nfs/dbraw/zinc/54/41/68/425544168.db2.gz LWLKKOVCOWEYDI-UHFFFAOYSA-N 0 3 323.477 2.774 50 10 DFCAHN Cc1cc(C(=O)NCCN2CCCC2)c(C)n1-c1ccccc1 ZINC000214999739 426550719 /nfs/dbraw/zinc/55/07/19/426550719.db2.gz ZATIDONOOWZVAX-UHFFFAOYSA-N 0 3 311.429 2.920 50 10 DFCAHN CC(C)(C)OC(=O)N[C@H]1CC[NH2+][C@H](c2cc(F)ccc2[O-])C1 ZINC000675055594 563909905 /nfs/dbraw/zinc/90/99/05/563909905.db2.gz VSRXPZZPKCXVLQ-AAEUAGOBSA-N 0 3 310.369 2.849 50 10 DFCAHN CN(CCOc1ccccc1)Cc1cc2c(cc1O)OCO2 ZINC000021323299 182272086 /nfs/dbraw/zinc/27/20/86/182272086.db2.gz QHTGJUFBFDVYTM-UHFFFAOYSA-N 0 3 301.342 2.632 50 10 DFCAHN COc1cccc(CN2CC[C@@H](n3nc(C)cc3C)C2)c1O ZINC000065399241 184336283 /nfs/dbraw/zinc/33/62/83/184336283.db2.gz QYFDMOXTLVPGAP-OAHLLOKOSA-N 0 3 301.390 2.661 50 10 DFCAHN COc1cccc(C[N@@H+]2CC[C@@H](n3nc(C)cc3C)C2)c1[O-] ZINC000065399241 184336285 /nfs/dbraw/zinc/33/62/85/184336285.db2.gz QYFDMOXTLVPGAP-OAHLLOKOSA-N 0 3 301.390 2.661 50 10 DFCAHN COc1cccc(C[N@H+]2CC[C@@H](n3nc(C)cc3C)C2)c1[O-] ZINC000065399241 184336286 /nfs/dbraw/zinc/33/62/86/184336286.db2.gz QYFDMOXTLVPGAP-OAHLLOKOSA-N 0 3 301.390 2.661 50 10 DFCAHN COc1ccc(C([O-])=C[N+]#N)c([N+](=O)[O-])c1Cc1ccccc1 ZINC000005249038 542416814 /nfs/dbraw/zinc/41/68/14/542416814.db2.gz PBIOJPSGHQMFJQ-UHFFFAOYSA-N 0 3 311.297 2.678 50 10 DFCAHN CNC(=O)c1ccc(CN(C)Cc2cc3c(cc2O)CCC3)cc1 ZINC000052584104 425885105 /nfs/dbraw/zinc/88/51/05/425885105.db2.gz BYPHWULLKYSADW-UHFFFAOYSA-N 0 3 324.424 2.873 50 10 DFCAHN CC1(C)[C@H](Cc2cc(CO)on2)C[C@@H]1[NH2+]Cc1ccccc1[O-] ZINC000067889941 425914239 /nfs/dbraw/zinc/91/42/39/425914239.db2.gz RRWPAMBEADCRTF-DYVFJYSZSA-N 0 3 316.401 2.620 50 10 biogenic,in-vitro DFCAHN COc1ccc(CNCc2ccnc(-n3cccn3)c2)cc1C ZINC000030901179 425833111 /nfs/dbraw/zinc/83/31/11/425833111.db2.gz NXQVIIBDFCGPJQ-UHFFFAOYSA-N 0 3 308.385 2.874 50 10 DFCAHN