smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c(C)c2c(c(O)c1C/C=C(\C)C[N@@H+](C)CCP(=O)([O-])O)C(=O)OC2 ZINC000040566883 205067951 /nfs/dbraw/zinc/06/79/51/205067951.db2.gz XAEYBURIKPZWDA-VZUCSPMQSA-N 0 1 399.380 1.978 1 0 GDAFMN COc1c(C)c2c(c(O)c1C/C=C(\C)C[NH+](C)CC[P@@](=O)([O-])O)C(=O)OC2 ZINC000040566883 205067956 /nfs/dbraw/zinc/06/79/56/205067956.db2.gz XAEYBURIKPZWDA-VZUCSPMQSA-N 0 1 399.380 1.978 1 0 GDAFMN COc1c(C)c2c(c(O)c1C/C=C(\C)C[NH+](C)CC[P@](=O)([O-])O)C(=O)OC2 ZINC000040566883 205067962 /nfs/dbraw/zinc/06/79/62/205067962.db2.gz XAEYBURIKPZWDA-VZUCSPMQSA-N 0 1 399.380 1.978 1 0 GDAFMN CN1CC(C(=O)Nc2ccc(-n3cc4cc(F)cc(C(N)=O)c4n3)cc2F)C1 ZINC000045387692 205096523 /nfs/dbraw/zinc/09/65/23/205096523.db2.gz NYKJRMYPHXXYDN-UHFFFAOYSA-N 0 1 385.374 1.903 1 0 GDAFMN Cn1cc(-c2cnn3c2nc([C@@H]2CNCCO2)c(Br)c3N)cn1 ZINC000060329715 205179643 /nfs/dbraw/zinc/17/96/43/205179643.db2.gz IAWHQRAHQNMAIL-JTQLQIEISA-N 0 1 378.234 1.135 1 0 GDAFMN COc1ccc2c(c1)N1C(=O)C[C@@H]3OCC=C4CN5CC[C@@]26[C@@H]1[C@H]3[C@H]4C[C@]56O ZINC000085508560 291110636 /nfs/dbraw/zinc/11/06/36/291110636.db2.gz INVSLAPXYYHYAD-FCGMOTLLSA-N 0 1 380.444 1.421 1 0 biogenic,in-vitro GDAFMN [NH3+][C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C(F)(F)F)CC[C@H]12)c1ccccc1 ZINC000003791518 204019680 /nfs/dbraw/zinc/01/96/80/204019680.db2.gz NIGKRYJRGJZMGC-UTUOFQBUSA-N 0 1 383.326 1.077 1 0 GDAFMN C[C@H]1O[C@H](n2cc(I)c3c2nc[nH]c3=S)[C@H](O)[C@@H]1O ZINC000049089225 205125794 /nfs/dbraw/zinc/12/57/94/205125794.db2.gz HEWXNIBCOMJVAR-QIDLLAIKSA-N 0 1 393.206 1.338 1 0 GDAFMN CN[P@]1(N2CC2)=NP(N2CC2)(N2CC2)=NP(N2CC2)(N2CC2)=N1 ZINC000049588945 205128001 /nfs/dbraw/zinc/12/80/01/205128001.db2.gz ABJJLHFLYXSYFL-UHFFFAOYSA-N 0 1 375.298 1.636 1 0 GDAFMN O=c1[nH]nc2cc(CN3CCN(CCO)CC3)c3ccc(-c4ccc[nH]4)cc3n12 ZINC000084602835 205395280 /nfs/dbraw/zinc/39/52/80/205395280.db2.gz HQJHWABNLMSPPF-UHFFFAOYSA-N 0 1 392.463 1.281 1 0 GDAFMN CCOC(=O)CCNC(=O)C1=NO[C@H](C(O)(C(F)(F)F)C(F)(F)F)C1 ZINC000035996721 205001487 /nfs/dbraw/zinc/00/14/87/205001487.db2.gz QYNJQWNRAKGUSA-ZETCQYMHSA-N 0 1 380.241 1.056 1 0 GDAFMN O=c1cc(N2CCOCC2)nc(Cc2nc3ccc(Br)cc3[nH]2)[nH]1 ZINC000084759287 136175242 /nfs/dbraw/zinc/17/52/42/136175242.db2.gz MXWXREUDDBTARZ-UHFFFAOYSA-N 0 1 390.241 1.836 1 0 GDAFMN O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1cccc(F)n1 ZINC000072136720 205309138 /nfs/dbraw/zinc/30/91/38/205309138.db2.gz WJVNXUODBVNUEF-UHFFFAOYSA-N 0 1 397.454 1.379 1 0 GDAFMN Cn1cc2c(n1)nc(NC(=O)[N-][n+]1ccccc1)n1nc(-c3ccco3)nc21 ZINC000071332259 222182447 /nfs/dbraw/zinc/18/24/47/222182447.db2.gz VTVJPAMEFYSPJV-UHFFFAOYSA-O 0 1 376.360 1.334 1 0 GDAFMN N[C@H]1CN(c2ccc3nc(=O)ccn3n2)CC[C@@H]1c1cc(F)c(F)cc1F ZINC000028707360 204880039 /nfs/dbraw/zinc/88/00/39/204880039.db2.gz UFGSFEDSOYSQQP-BMIGLBTASA-N 0 1 375.354 1.828 1 0 GDAFMN CN1C(=O)C[C@@]2(C1=O)[C@@H](c1ccccc1O)CN(C)[C@@]21C(=O)Nc2ccccc21 ZINC000058582523 205176078 /nfs/dbraw/zinc/17/60/78/205176078.db2.gz APSTTWYSZZMXTB-YDFBLROQSA-N 0 1 391.427 1.644 1 0 GDAFMN Cn1cc(-c2cnn3c2nc([C@H]2CNCCO2)c(Br)c3N)cn1 ZINC000060329716 205179681 /nfs/dbraw/zinc/17/96/81/205179681.db2.gz IAWHQRAHQNMAIL-SNVBAGLBSA-N 0 1 378.234 1.135 1 0 GDAFMN CCCN1C(=O)C(=C(O)C(=O)OCC)[C@H](c2ccc(OC)c(OC)c2)C1=O ZINC000005882954 206632948 /nfs/dbraw/zinc/63/29/48/206632948.db2.gz QQRSLUUMMUZLHQ-BSZDNMLHSA-N 0 1 377.393 1.941 1 0 GDAFMN N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3n[nH]cc32)CC1 ZINC000064540985 136156977 /nfs/dbraw/zinc/15/69/77/136156977.db2.gz AQXDTXWXEJUGAT-OAHLLOKOSA-N 0 1 385.859 1.225 1 0 GDAFMN CN1CCN(c2ccc3c(c2)OC[C@H](Cc2ccccc2)NS3(=O)=O)CC1 ZINC000095571421 136182249 /nfs/dbraw/zinc/18/22/49/136182249.db2.gz HFJAWDKQINJQSP-KRWDZBQOSA-N 0 1 387.505 1.720 3 0 GDAFMN COc1ccc2c(c1)[C@@]13CC[N@@H+]4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@]43O ZINC000006018794 291110645 /nfs/dbraw/zinc/11/06/45/291110645.db2.gz IAXQXCLSCCGKFA-FCGMOTLLSA-N 0 1 380.444 1.421 1 0 biogenic,in-vitro GDAFMN COc1ccc2c(c1)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@]43O ZINC000006018794 291110648 /nfs/dbraw/zinc/11/06/48/291110648.db2.gz IAXQXCLSCCGKFA-FCGMOTLLSA-N 0 1 380.444 1.421 1 0 biogenic,in-vitro GDAFMN NC(=[NH2+])Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)[O-])cc21 ZINC000002008984 206396015 /nfs/dbraw/zinc/39/60/15/206396015.db2.gz MWEYSFQTTAFUFL-LBPRGKRZSA-N 0 1 397.844 1.431 1 0 GDAFMN Cc1c2c(cc3c(=O)cc(N4CCOCC4)oc13)C[C@H](CN1CCN(C)CC1)O2 ZINC000026577587 207316569 /nfs/dbraw/zinc/31/65/69/207316569.db2.gz MTZIYWWQZZWBRA-QGZVFWFLSA-N 0 1 399.491 1.489 1 0 GDAFMN C[C@H]1C(=O)c2nc(CCN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O ZINC000100034667 208372408 /nfs/dbraw/zinc/37/24/08/208372408.db2.gz SAPRVVAXKGNCFI-LBPRGKRZSA-N 0 1 379.420 1.774 1 0 GDAFMN CN1CCN(c2ccc3c(c2)OC[C@@H](Cc2ccccc2)NS3(=O)=O)CC1 ZINC000095569836 136182198 /nfs/dbraw/zinc/18/21/98/136182198.db2.gz HFJAWDKQINJQSP-QGZVFWFLSA-N 0 1 387.505 1.720 3 0 GDAFMN Cc1cccc(CN2CCOc3ccc(CN4CCN(CCO)CC4)cc3C2)n1 ZINC000019798572 207162137 /nfs/dbraw/zinc/16/21/37/207162137.db2.gz CFPPRYCILMKCLK-UHFFFAOYSA-N 0 1 396.535 1.895 1 0 GDAFMN COc1ccc2c(c1)CCN1C[C@H]3CCCN(S(=O)(=O)N(C)C)[C@H]3C[C@@H]21 ZINC000013820270 207001122 /nfs/dbraw/zinc/00/11/22/207001122.db2.gz RTWRVWUGWAZWTR-MNEFBYGVSA-N 0 1 379.526 1.885 1 0 GDAFMN CC(=O)Nc1cccc(-c2cc(N3CCN(CCO)CC3)n3nccc3n2)c1 ZINC000061906146 136156031 /nfs/dbraw/zinc/15/60/31/136156031.db2.gz ZVJNQGUGXVTZRR-UHFFFAOYSA-N 0 1 380.452 1.469 3 0 GDAFMN CN1CCN(Cc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2)CC1 ZINC000028648723 207346535 /nfs/dbraw/zinc/34/65/35/207346535.db2.gz YWLNCWTXPVDHAD-UHFFFAOYSA-N 0 1 388.475 1.840 1 0 GDAFMN Nc1nc(N)c(CNc2nc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)c[nH+]1 ZINC000084616154 208094067 /nfs/dbraw/zinc/09/40/67/208094067.db2.gz VRLRJBATFPTJLW-UHFFFAOYSA-N 0 1 385.359 1.135 1 0 GDAFMN O=C1CCCC2(C(=O)NC(=O)NC2=O)N1c1ccc(Oc2ccc(F)cc2)nc1 ZINC000003972083 581099559 /nfs/dbraw/zinc/09/95/59/581099559.db2.gz GTZIJWRUYJNVLH-UHFFFAOYSA-N 0 1 398.350 1.635 1 0 GDAFMN C[C@@H]1C(=O)c2nc(CCN3N=C(c4ccccc4)CCC3=O)[nH]c2N(C)C1=O ZINC000100034665 208370968 /nfs/dbraw/zinc/37/09/68/208370968.db2.gz SAPRVVAXKGNCFI-GFCCVEGCSA-N 0 1 379.420 1.774 1 0 GDAFMN CO[C@@H](C)C(=O)N(c1ccccc1F)[C@@H]1CC[N@@H+](CCn2cnnn2)C[C@@H]1C ZINC000026735408 207317868 /nfs/dbraw/zinc/31/78/68/207317868.db2.gz FPQXZQSIKHLDSD-YQQAZPJKSA-N 0 1 390.463 1.591 1 0 GDAFMN CC1(C)[C@H]2CC[C@](C)(C2)[C@@H]1OC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC(=O)[O-])c1cnc[nH]1 ZINC000029407334 207362281 /nfs/dbraw/zinc/36/22/81/207362281.db2.gz ONQHUIBQCHWNDE-LPSNKHISSA-N 0 1 392.456 1.127 1 0 GDAFMN N[C@H](CCCC[NH3+])C(=O)[N-]C(=O)c1cccc(I)c1 ZINC000026578058 207316020 /nfs/dbraw/zinc/31/60/20/207316020.db2.gz CHOIYXXAEYGIJH-LLVKDONJSA-N 0 1 375.210 1.004 1 0 GDAFMN CN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@@H]2CNCc2cccnc2)C1=O ZINC000084604254 208093292 /nfs/dbraw/zinc/09/32/92/208093292.db2.gz IZHCAHYDIQNODX-MOPGFXCFSA-N 0 1 389.459 1.619 1 0 GDAFMN C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2)no1)[C@H](N)C(=O)N1CCCC1 ZINC000014948437 207033957 /nfs/dbraw/zinc/03/39/57/207033957.db2.gz WGWUUVBDHZLMNM-FZMZJTMJSA-N 0 1 393.469 1.161 1 0 GDAFMN N[C@@H](CCCC[NH3+])C(=O)[N-]C(=O)c1cccc(I)c1 ZINC000026578059 207316683 /nfs/dbraw/zinc/31/66/83/207316683.db2.gz CHOIYXXAEYGIJH-NSHDSACASA-N 0 1 375.210 1.004 1 0 GDAFMN CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+][C@H](CF)C3)nc21 ZINC000028765667 207348214 /nfs/dbraw/zinc/34/82/14/207348214.db2.gz AEJVTXMAKDPVPR-SNVBAGLBSA-N 0 1 380.395 1.737 1 0 GDAFMN Cc1nn(-c2ccccc2)c(Cl)c1[C@@H]1CC(=C2C(=O)NC(=O)NC2=O)NN1 ZINC000102828446 211418042 /nfs/dbraw/zinc/41/80/42/211418042.db2.gz DMNLQBDXMFTSGY-JTQLQIEISA-N 0 1 386.799 1.207 1 0 GDAFMN COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)C[N@H+]2CC(N)=O)cc1 ZINC000013746902 210087848 /nfs/dbraw/zinc/08/78/48/210087848.db2.gz CQNUXGPALBHTAC-RYGJVYDSSA-N 0 1 398.415 1.751 1 0 GDAFMN COc1ccc2c(c1)N1C(=O)C[C@H]3OCC=C4C[N@H+]5CC[C@]26[C@H]1[C@@H]3[C@H]4C[C@]56O ZINC000070451049 291110613 /nfs/dbraw/zinc/11/06/13/291110613.db2.gz INVSLAPXYYHYAD-WYLVDGFDSA-N 0 1 380.444 1.421 1 0 biogenic,in-vitro GDAFMN COc1ccc2c(c1)N1C(=O)C[C@H]3OCC=C4CN5CC[C@]26[C@H]1[C@@H]3[C@H]4C[C@]56O ZINC000070451049 291110615 /nfs/dbraw/zinc/11/06/15/291110615.db2.gz INVSLAPXYYHYAD-WYLVDGFDSA-N 0 1 380.444 1.421 1 0 biogenic,in-vitro GDAFMN Nc1nc(NC[C@H]2CCCN2Cc2ccccn2)nc2nc(-c3ccco3)nn21 ZINC000013612517 581095906 /nfs/dbraw/zinc/09/59/06/581095906.db2.gz JOGLEKRSRUYSHC-CQSZACIVSA-N 0 1 391.439 1.833 1 0 GDAFMN C[C@@H]1C[C@@H](O)[C@H]2C=C[C@H](CC(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1)O2 ZINC000096902411 211350920 /nfs/dbraw/zinc/35/09/20/211350920.db2.gz QQPHIAUHVZLJOT-SJAJALHSSA-N 0 1 382.796 1.886 1 0 GDAFMN Nc1nc(N2CCN(Cc3ccccc3)CC2)nc2nc(-c3ccco3)nn21 ZINC000013581741 210068695 /nfs/dbraw/zinc/06/86/95/210068695.db2.gz KPTVFLZETSRCFF-UHFFFAOYSA-N 0 1 376.424 1.684 1 0 GDAFMN Cc1ccccc1N1CCN(CCCN2CC(=O)N3CCCC[C@H]3C2=O)CC1 ZINC000026674075 210502226 /nfs/dbraw/zinc/50/22/26/210502226.db2.gz WCPZHDFWFPAFPA-FQEVSTJZSA-N 0 1 384.524 1.730 1 0 GDAFMN CN(C)CCNS(=O)(=O)c1ccc(NC=C2c3ccccc3NC2=O)cc1 ZINC000013470494 210062587 /nfs/dbraw/zinc/06/25/87/210062587.db2.gz CZOHIJSWNBOVJE-LGMDPLHJSA-N 0 1 386.477 1.932 1 0 in-vitro GDAFMN Cc1n[nH]c(-c2cn3c(n2)-c2ccc(-c4cnn(CCO)c4)cc2OCC3)n1 ZINC000096270824 211328668 /nfs/dbraw/zinc/32/86/68/211328668.db2.gz DDRRVMBAHALKPP-UHFFFAOYSA-N 0 1 377.408 1.892 1 0 GDAFMN Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(CCO)c4)cc2OCC3)n[nH]1 ZINC000096270824 211328671 /nfs/dbraw/zinc/32/86/71/211328671.db2.gz DDRRVMBAHALKPP-UHFFFAOYSA-N 0 1 377.408 1.892 1 0 GDAFMN O=C(CN1CCCC1)N1CCc2[nH]c(-c3cc4ccccc4[nH]c3=O)nc2C1 ZINC000084617172 211170296 /nfs/dbraw/zinc/17/02/96/211170296.db2.gz YDZKLKYYBVGTLU-UHFFFAOYSA-N 0 1 377.448 1.899 1 0 GDAFMN CCCOc1ccc(Nc2n[nH]c(N)n2)cc1-c1nc2c(c(C)nn2C)c(=O)[nH]1 ZINC000012360816 581097830 /nfs/dbraw/zinc/09/78/30/581097830.db2.gz QQIRFUFJHGCBNR-UHFFFAOYSA-N 0 1 395.427 1.865 1 0 GDAFMN CN1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C ZINC000014979225 210139097 /nfs/dbraw/zinc/13/90/97/210139097.db2.gz MBSMKNIEBKYDJI-STQMWFEESA-N 0 1 378.379 1.270 1 0 GDAFMN C[NH+](C)CCOc1ccc(C=c2[nH]c(=O)c(=Cc3ccccc3)[n-]c2=O)cc1 ZINC000256001573 209223055 /nfs/dbraw/zinc/22/30/55/209223055.db2.gz SKAOOZAHHYQXKN-UHFFFAOYSA-N 0 1 377.444 1.486 1 0 investigational GDAFMN COc1ccn2nc(S(=O)(=O)Nc3ccccc3Br)nc2n1 ZINC000103212896 211423258 /nfs/dbraw/zinc/42/32/58/211423258.db2.gz VOCJEZGGPLTGLQ-UHFFFAOYSA-N 0 1 384.215 1.696 1 0 GDAFMN CS(=O)(=O)N1CCC[C@@H]2CN3CCc4cc5c(cc4[C@@H]3C[C@@H]21)OCCO5 ZINC000013820253 210091370 /nfs/dbraw/zinc/09/13/70/210091370.db2.gz YKECYCRAJYZOSV-PVAVHDDUSA-N 0 1 378.494 1.801 1 0 GDAFMN CCn1cc(C(=O)[O-])c(=O)c2c(O)c(F)c(N3C[C@@H](C)[NH2+][C@@H](C)C3)c(F)c21 ZINC000013649710 210076158 /nfs/dbraw/zinc/07/61/58/210076158.db2.gz YVWRTSXSFUXOJP-DTORHVGOSA-N 0 1 381.379 1.890 1 0 GDAFMN C/C=C(\C)C(=O)O[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12)C(C)C ZINC000033954974 209246177 /nfs/dbraw/zinc/24/61/77/209246177.db2.gz XDYWDZKXDBKDDT-SMLWLWDZSA-N 0 1 381.469 1.190 1 0 GDAFMN Nc1nc(NC[C@H]2CCCN2Cc2cccnc2)nc2nc(-c3ccco3)nn21 ZINC000013612521 581095955 /nfs/dbraw/zinc/09/59/55/581095955.db2.gz IBLWEVQWIQSPJR-CQSZACIVSA-N 0 1 391.439 1.833 1 0 GDAFMN CNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C ZINC000013802629 221289791 /nfs/dbraw/zinc/28/97/91/221289791.db2.gz FWZBFKOYSRKDMG-PMACEKPBSA-N 0 1 381.476 1.578 1 0 GDAFMN COc1cc2c(cc1O)[C@]13CC[N@H+]4CC5=CCO[C@@H]6CC(=O)N2[C@@H]1[C@@H]6[C@H]5C[C@H]43 ZINC000070454075 291110459 /nfs/dbraw/zinc/11/04/59/291110459.db2.gz ABWRSFGMUNFXLV-WGOLWFOJSA-N 0 1 380.444 1.807 1 0 biogenic,in-vitro GDAFMN CN1C[C@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C ZINC000014979227 221324056 /nfs/dbraw/zinc/32/40/56/221324056.db2.gz MBSMKNIEBKYDJI-OLZOCXBDSA-N 0 1 378.379 1.270 1 0 GDAFMN CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C1(CC1)O2 ZINC000014966345 221322231 /nfs/dbraw/zinc/32/22/31/221322231.db2.gz ULSULMMOPVCYQW-UHFFFAOYSA-N 0 1 396.451 1.265 1 0 GDAFMN CSc1c(O)n(Cc2ccccc2)c2nc3c(n2c1=O)C(=O)N(C)CN3C ZINC000040465659 221925490 /nfs/dbraw/zinc/92/54/90/221925490.db2.gz IQQYRFLSZVOKMU-UHFFFAOYSA-N 0 1 385.449 1.451 1 0 GDAFMN CCN1CCN(c2nc3sc4cc(Cl)ccc4n3c(=O)c2C(N)=O)CC1 ZINC000103166695 136190764 /nfs/dbraw/zinc/19/07/64/136190764.db2.gz WNVABJMTCBOFME-UHFFFAOYSA-N 0 1 391.884 1.803 1 0 GDAFMN CN1CCN(c2ccc(-c3ccc4c(c3)OC[C@H]3[C@H](CO)OC(=O)N43)cn2)CC1 ZINC000095584757 136182298 /nfs/dbraw/zinc/18/22/98/136182298.db2.gz ABKFZCBRQRWTCD-HKUYNNGSSA-N 0 1 396.447 1.579 1 0 GDAFMN COC(=O)[C@]1(c2ccc(OC)cc2)C[C@H]1CN1CCN(c2ncccn2)CC1 ZINC000028604349 221680640 /nfs/dbraw/zinc/68/06/40/221680640.db2.gz BYBMZGBJJJZZHW-UWJYYQICSA-N 0 1 382.464 1.738 1 0 GDAFMN CN1CCN(c2ccc3[nH]c(-c4c(N)c5ncccc5[nH]c4=O)nc3c2)CC1 ZINC000000594205 212163585 /nfs/dbraw/zinc/16/35/85/212163585.db2.gz KCJHQDVGQZJZAJ-UHFFFAOYSA-N 0 1 375.436 1.800 1 0 GDAFMN C[C@@H]1C[C@H](O)[C@@H]2C=C[C@H](CC(=O)Cc3c(Cl)c(O)cc(O)c3C(=O)O1)O2 ZINC000049180778 212118628 /nfs/dbraw/zinc/11/86/28/212118628.db2.gz QQPHIAUHVZLJOT-JUCRUFBDSA-N 0 1 382.796 1.886 1 0 GDAFMN CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)C(C)(C)O2 ZINC000014966323 221322156 /nfs/dbraw/zinc/32/21/56/221322156.db2.gz GBXSOZDYCSBLQX-UHFFFAOYSA-N 0 1 398.467 1.511 1 0 in-vivo GDAFMN NC(=[NH2+])Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCC[C@@H]3C(=O)[O-])cc21 ZINC000003972703 581097317 /nfs/dbraw/zinc/09/73/17/581097317.db2.gz MWEYSFQTTAFUFL-GFCCVEGCSA-N 0 1 397.844 1.431 1 0 in-vitro GDAFMN CNC(=O)c1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1 ZINC000084670935 136174996 /nfs/dbraw/zinc/17/49/96/136174996.db2.gz LVDMPHOFVUWPIS-UHFFFAOYSA-N 0 1 391.475 1.806 1 0 GDAFMN C[C@@H]1C[C@@H](O)/C=C\[C@H](O)CCC(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1 ZINC000066066386 222136328 /nfs/dbraw/zinc/13/63/28/222136328.db2.gz UGYZEXDMXHEULY-SLTYSDCVSA-N 0 1 384.812 1.870 1 0 GDAFMN CN1CC(=O)N2[C@H](CNCc3cccnc3)c3[nH]c4ccccc4c3C[C@@H]2C1=O ZINC000084604256 222318763 /nfs/dbraw/zinc/31/87/63/222318763.db2.gz IZHCAHYDIQNODX-RTBURBONSA-N 0 1 389.459 1.619 1 0 GDAFMN CN1CCN(c2ccc3[nH]c(-c4c(N)c5ccncc5[nH]c4=O)nc3c2)CC1 ZINC000000594202 212163685 /nfs/dbraw/zinc/16/36/85/212163685.db2.gz CSGDFNSJHVTVHD-UHFFFAOYSA-N 0 1 375.436 1.800 1 0 GDAFMN C[NH+](C)CCSc1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccccc3)[n-]c2=O)cc1 ZINC000013489777 221270565 /nfs/dbraw/zinc/27/05/65/221270565.db2.gz RYRKPESQGOEIQY-SGAFJUGLSA-N 0 1 393.512 1.375 1 0 GDAFMN