smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@H+]1CCN(C)C[C@@H](NC(=O)c2cc(Cl)cc3c2OCC3)C1 ZINC000022928245 202095785 /nfs/dbraw/zinc/09/57/85/202095785.db2.gz PJERBUSSZFOMMO-CQSZACIVSA-N 1 1 337.851 1.641 1 0 EDAFMO CCN1CC[N@H+](C)C[C@@H](NC(=O)c2cc(Cl)cc3c2OCC3)C1 ZINC000022928245 202095789 /nfs/dbraw/zinc/09/57/89/202095789.db2.gz PJERBUSSZFOMMO-CQSZACIVSA-N 1 1 337.851 1.641 1 0 EDAFMO CCN1CC[N@@H+](C)C[C@@H](NC(=O)c2cc(Cl)cc3c2OCC3)C1 ZINC000022928245 202095791 /nfs/dbraw/zinc/09/57/91/202095791.db2.gz PJERBUSSZFOMMO-CQSZACIVSA-N 1 1 337.851 1.641 1 0 EDAFMO COc1cc2n[nH]nc2cc1C(=O)N[C@H]1CCCC[N@H+](C(C)C)C1 ZINC000026157551 202140576 /nfs/dbraw/zinc/14/05/76/202140576.db2.gz ZGXKAMNNBAXARU-LBPRGKRZSA-N 1 1 331.420 1.959 1 0 EDAFMO CCN(CC)S(=O)(=O)N[C@@H]1CC[N@H+]2CCc3ccccc3[C@@H]2C1 ZINC000027417867 202155212 /nfs/dbraw/zinc/15/52/12/202155212.db2.gz WIGRVKQKMALOMX-WBVHZDCISA-N 1 1 337.489 1.924 1 0 EDAFMO Nc1nc(N2CC[N@H+]3CCC[C@@H]3C2)cc2nc(-c3ccco3)nn21 ZINC000013585759 135701529 /nfs/dbraw/zinc/70/15/29/135701529.db2.gz DBVSAWLRBJEGLH-LLVKDONJSA-N 1 1 325.376 1.251 1 0 EDAFMO Cn1nc2c(n1)C(N1CC[NH+](C)CC1)=Nc1cc(Cl)ccc1N2 ZINC000026398887 202142817 /nfs/dbraw/zinc/14/28/17/202142817.db2.gz SOXXFXPFUQXRQU-UHFFFAOYSA-N 1 1 331.811 1.851 1 0 EDAFMO CCN(C[C@@H](c1ccccc1F)N1CC[NH+](C)CC1)S(C)(=O)=O ZINC000028528719 202172452 /nfs/dbraw/zinc/17/24/52/202172452.db2.gz UDZAGQOFFGKFOJ-INIZCTEOSA-N 1 1 343.468 1.396 1 0 EDAFMO CCn1c2cc3c(cc2c2n[nH]c(C)c2c1=O)CCN(C(=O)C[NH3+])C3 ZINC000028957004 202179374 /nfs/dbraw/zinc/17/93/74/202179374.db2.gz QYEFWTUIEBZYFP-UHFFFAOYSA-N 1 1 339.399 1.050 1 0 EDAFMO O=C1C(=Cc2cccs2)NC(=S)N1C[N@H+]1CCC[C@@H](CO)C1 ZINC000033493192 202263237 /nfs/dbraw/zinc/26/32/37/202263237.db2.gz VJUNXPAQVWNAFR-NUBYWOLOSA-N 1 1 337.470 1.879 1 0 EDAFMO O=C1C(=Cc2cccs2)NC(=S)N1C[N@@H+]1CCC[C@@H](CO)C1 ZINC000033493192 202263241 /nfs/dbraw/zinc/26/32/41/202263241.db2.gz VJUNXPAQVWNAFR-NUBYWOLOSA-N 1 1 337.470 1.879 1 0 EDAFMO CCS(=O)(=O)N1CCN(Cc2ccncc2)c2[nH+]c(C)ccc2C1 ZINC000096069243 276390691 /nfs/dbraw/zinc/39/06/91/276390691.db2.gz CKLWGLLQXJBWMX-UHFFFAOYSA-N 1 1 346.456 1.957 1 0 EDAFMO CCn1nc2c(n1)C(N1CC[NH+](C)CC1)=Nc1cc(F)ccc1N2 ZINC000026403114 202142293 /nfs/dbraw/zinc/14/22/93/202142293.db2.gz SSGPJTRCBJLTBR-UHFFFAOYSA-N 1 1 329.383 1.820 1 0 EDAFMO CNC(=O)C[S@](=O)C[C@@H]1C[N@@H+](C)CC[C@@H]1c1ccc(Cl)cc1 ZINC000028465405 202171645 /nfs/dbraw/zinc/17/16/45/202171645.db2.gz NUWWATJCPPEDJK-IEROGBPDSA-N 1 1 342.892 1.870 1 0 EDAFMO COc1ccc2nc3c(O)n(CCC[NH+]4CCOCC4)cnc-3c2c1 ZINC000101826596 204024259 /nfs/dbraw/zinc/02/42/59/204024259.db2.gz YBRBGGOGALJOGM-UHFFFAOYSA-N 1 1 342.399 1.973 1 0 EDAFMO COc1ccc2[nH]c(=O)n(C(=O)N[C@@H]3C[C@H]4CC[C@@H](C3)[N@@H+]4C)c2c1 ZINC000103234004 204069226 /nfs/dbraw/zinc/06/92/26/204069226.db2.gz OBSQXMOZMFTQSH-CNDDSTCGSA-N 1 1 330.388 1.521 1 0 EDAFMO NC(=O)c1cc([C@@H]2CCC[N@@H+](Cc3ccc4c(c3)OCCO4)C2)n[nH]1 ZINC000089806966 441581225 /nfs/dbraw/zinc/58/12/25/441581225.db2.gz IDUDLHOOWZIYAY-CYBMUJFWSA-N 1 1 342.399 1.659 1 0 EDAFMO Cc1nc(-n2cccc2)sc1C(=O)NCCC[NH+]1CCOCC1 ZINC000020415038 212127037 /nfs/dbraw/zinc/12/70/37/212127037.db2.gz BYNSRFFYUSIBGR-UHFFFAOYSA-N 1 1 334.445 1.694 1 0 EDAFMO COC(=O)[C@H]1[C@@H]2[C@@H](OC)C[C@H](C[C@@H]1OC(=O)c1ccccc1)[N@@H+]2C ZINC000040712852 213373760 /nfs/dbraw/zinc/37/37/60/213373760.db2.gz VHNFNHMRSQZOLD-GVRJEKJASA-N 1 1 333.384 1.493 1 0 EDAFMO C[NH+]1CCN(C(=O)c2ccc3[nH]c(=O)c4c(c3c2)CCSC4)CC1 ZINC000103173657 219265791 /nfs/dbraw/zinc/26/57/91/219265791.db2.gz CHVXRAFSZPMVNU-UHFFFAOYSA-N 1 1 343.452 1.705 1 0 EDAFMO CN(c1ncccc1CNc1[nH+]cnc2[nH]ccc21)S(C)(=O)=O ZINC000095593063 218442904 /nfs/dbraw/zinc/44/29/04/218442904.db2.gz PCYSSBDVKUPKCJ-UHFFFAOYSA-N 1 1 332.389 1.361 1 0 EDAFMO COc1ccccc1C(=O)N1C[C@@H]2CCCC[N@H+](CC(N)=O)[C@@H]2C1 ZINC000019568874 295351255 /nfs/dbraw/zinc/35/12/55/295351255.db2.gz CWMSADKARWAMFD-DZGCQCFKSA-N 1 1 331.416 1.107 1 0 EDAFMO COc1ccccc1C(=O)N1C[C@@H]2CCCC[N@@H+](CC(N)=O)[C@@H]2C1 ZINC000019568874 295351258 /nfs/dbraw/zinc/35/12/58/295351258.db2.gz CWMSADKARWAMFD-DZGCQCFKSA-N 1 1 331.416 1.107 1 0 EDAFMO C[C@H]1Cc2cc3nc(CCC[NH+]4CCOCC4)n[n+]([O-])c3cc2C1 ZINC000040413075 213299655 /nfs/dbraw/zinc/29/96/55/213299655.db2.gz IABHDRNSUCTYBQ-ZDUSSCGKSA-N 1 1 328.416 1.263 1 0 EDAFMO COc1ccc2c(c1)[n+]([O-])c(NCC[N@@H+]1[C@H](C)CCC[C@@H]1C)n[n+]2[O-] ZINC000101431680 219127722 /nfs/dbraw/zinc/12/77/22/219127722.db2.gz AXLDLFDNARVZKZ-BETUJISGSA-N 1 1 347.419 1.185 1 0 EDAFMO C[C@H]1CCC[N@@H+](CCCNC(=O)c2nc(-c3cccnc3)no2)C1 ZINC000009405779 211078795 /nfs/dbraw/zinc/07/87/95/211078795.db2.gz FFRWSWVCECRDKM-ZDUSSCGKSA-N 1 1 329.404 1.983 1 0 EDAFMO C/C=C1\C[C@H](C)[C@](C)(CO)C(=O)OCC2=CC[N@@H+]3CC[C@@H](OC1=O)[C@@H]23 ZINC000085531969 560073071 /nfs/dbraw/zinc/07/30/71/560073071.db2.gz AHGMFTIZARTTLV-HRCYFTAESA-N 1 1 349.427 1.440 1 0 biogenic,in-vitro EDAFMO C/C=C1\C[C@H](C)[C@](C)(CO)C(=O)OCC2=CC[N@H+]3CC[C@@H](OC1=O)[C@@H]23 ZINC000085531969 560073072 /nfs/dbraw/zinc/07/30/72/560073072.db2.gz AHGMFTIZARTTLV-HRCYFTAESA-N 1 1 349.427 1.440 1 0 biogenic,in-vitro EDAFMO COC(=O)c1cnn2c1NCN(CC[N@H+]1CCc3ccccc3C1)C2 ZINC000020320063 212118611 /nfs/dbraw/zinc/11/86/11/212118611.db2.gz RGUDBVFSTRNAHL-UHFFFAOYSA-N 1 1 341.415 1.371 1 0 EDAFMO Cc1cccc(C[N@@H+]2CC[C@@H]3O[C@@H](C(=O)N4CCN(C)CC4)C[C@@H]32)c1 ZINC000097954345 219064814 /nfs/dbraw/zinc/06/48/14/219064814.db2.gz MNCOMWGOINJWHR-GBESFXJTSA-N 1 1 343.471 1.501 1 0 EDAFMO CN(C)C(=O)C[N@H+]1CCC[C@H](Cc2ccc(N3CCCC3)nn2)C1 ZINC000072387299 216186885 /nfs/dbraw/zinc/18/68/85/216186885.db2.gz LFKCXQFMNSNMSG-OAHLLOKOSA-N 1 1 331.464 1.420 1 0 EDAFMO CC[N@H+]1CCN(C)C[C@@H](NC(=O)c2cc(Cl)cn3ccnc23)C1 ZINC000022928237 212335864 /nfs/dbraw/zinc/33/58/64/212335864.db2.gz SQCJCBMXZOOJRE-CYBMUJFWSA-N 1 1 335.839 1.353 1 0 EDAFMO CCN1CC[N@H+](C)C[C@@H](NC(=O)c2cc(Cl)cn3ccnc23)C1 ZINC000022928237 212335866 /nfs/dbraw/zinc/33/58/66/212335866.db2.gz SQCJCBMXZOOJRE-CYBMUJFWSA-N 1 1 335.839 1.353 1 0 EDAFMO CCN1CC[N@@H+](C)C[C@@H](NC(=O)c2cc(Cl)cn3ccnc23)C1 ZINC000022928237 212335868 /nfs/dbraw/zinc/33/58/68/212335868.db2.gz SQCJCBMXZOOJRE-CYBMUJFWSA-N 1 1 335.839 1.353 1 0 EDAFMO CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c43)C[C@@H]2[N@H+](C)C1 ZINC000009224242 441103623 /nfs/dbraw/zinc/10/36/23/441103623.db2.gz UNBRKDKAWYKMIV-GLJUWKHASA-N 1 1 339.439 1.925 2 0 EDAFMO Cc1nc(C[NH+]2C[C@H]3CN(C(=O)c4cccn4C)C[C@@H]3C2)cs1 ZINC000299841956 257656104 /nfs/dbraw/zinc/65/61/04/257656104.db2.gz FXYMNQBFUXCVSI-KBPBESRZSA-N 1 1 330.457 1.994 1 0 EDAFMO CC(C)[NH+]1CCN(C(=O)c2ccc(-c3ccc(=O)n(C)n3)cc2)CC1 ZINC000072179609 216065722 /nfs/dbraw/zinc/06/57/22/216065722.db2.gz QDPDRXXIJJDDNM-UHFFFAOYSA-N 1 1 340.427 1.614 1 0 EDAFMO COC(=O)[C@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)[N@H+]2CCO ZINC000169294586 533567222 /nfs/dbraw/zinc/56/72/22/533567222.db2.gz ZRAGLNJSRSYZFF-FZKCQIBNSA-N 1 1 333.384 1.230 1 0 EDAFMO COC(=O)[C@H]1[C@@H]2C[C@H](OC)[C@H](C[C@@H]1OC(=O)c1ccccc1)[N@H+]2C ZINC000040488669 213317756 /nfs/dbraw/zinc/31/77/56/213317756.db2.gz VNEKUWYFDGAWFS-QXKUPLGCSA-N 1 1 333.384 1.493 1 0 EDAFMO CC(=O)c1cc2ncc(C(=O)NCCC[NH+]3CCOCC3)cc2[nH]1 ZINC000072322847 216150033 /nfs/dbraw/zinc/15/00/33/216150033.db2.gz YXPPIPZWTOOHIM-UHFFFAOYSA-N 1 1 330.388 1.218 2 0 EDAFMO COc1ccc2c3c1O[C@H]1C(=O)[C@@H](C)C[C@@]4(O)[C@H](C2)[N@@H+](C)CC[C@@]314 ZINC000169305755 533323979 /nfs/dbraw/zinc/32/39/79/533323979.db2.gz JEMZCESXHFWXQC-VVNZFONKSA-N 1 1 329.396 1.294 1 0 EDAFMO C[C@H]1C[N@@H+](CCc2ccccc2)C[C@]12CCN(CC(=O)N(C)C)C2=O ZINC000299841817 257656386 /nfs/dbraw/zinc/65/63/86/257656386.db2.gz RGYGPTWMHWYPKX-OXJNMPFZSA-N 1 1 343.471 1.488 1 0 EDAFMO Cc1nc(CN(C)[C@@H]2CC[N@@H+](Cc3ccc4c(c3)OCCO4)C2)no1 ZINC000078891226 441987127 /nfs/dbraw/zinc/98/71/27/441987127.db2.gz BGKFSSWPYKAGFW-OAHLLOKOSA-N 1 1 344.415 1.856 1 0 EDAFMO Cc1nc(CN(C)[C@@H]2CC[N@@H+](Cc3ccc(C(N)=O)cc3)C2)no1 ZINC000076047368 441584770 /nfs/dbraw/zinc/58/47/70/441584770.db2.gz JUIYWPQKZZOBDL-OAHLLOKOSA-N 1 1 329.404 1.183 1 0 EDAFMO C[NH+]1CCN(Cc2ccc(-n3cc4cccc(C(N)=O)c4n3)cc2)CC1 ZINC000049113988 581098851 /nfs/dbraw/zinc/09/88/51/581098851.db2.gz KBEFMADEMWRMCL-UHFFFAOYSA-N 1 1 349.438 1.872 1 0 EDAFMO C/C=C(/C)C(=O)O[C@@H]1[C@H](O)[C@H]2C[C@@H](OC(=O)/C(C)=C\C)C[C@@H]1[N@H+]2C ZINC000085508530 560074237 /nfs/dbraw/zinc/07/42/37/560074237.db2.gz FRQMNJFBOJQRAQ-CWXWPDRZSA-N 1 1 337.416 1.580 1 0 biogenic,in-vitro EDAFMO C/C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2CC[N@H+]3CC[C@@H](OC1=O)[C@H]23 ZINC000005132688 210396286 /nfs/dbraw/zinc/39/62/86/210396286.db2.gz BTHCJHQOYFUIMG-ACXCITQUSA-N 1 1 337.416 1.273 1 0 EDAFMO NC(=O)c1cc([C@H]2CCC[N@@H+](Cc3ccc4c(c3)OCCO4)C2)n[nH]1 ZINC000089806964 441581507 /nfs/dbraw/zinc/58/15/07/441581507.db2.gz IDUDLHOOWZIYAY-ZDUSSCGKSA-N 1 1 342.399 1.659 1 0 EDAFMO CO[C@@H]1C=C[C@@]23c4cc5c(cc4CO[C@]2(O)C[N@H+](C)[C@H]3C1)OCO5 ZINC000002022508 560185774 /nfs/dbraw/zinc/18/57/74/560185774.db2.gz YLWAQARRNQVEHD-PBZHRCKQSA-N 1 1 331.368 1.161 3 0 biogenic,in-vitro EDAFMO C[C@H]1CCC[N@H+]1C[C@@H](O)CNS(=O)(=O)c1cccc2ccccc21 ZINC000028891847 202179149 /nfs/dbraw/zinc/17/91/49/202179149.db2.gz RJSKDSHKOCMDIP-HOCLYGCPSA-N 1 1 348.468 1.963 1 0 EDAFMO CC[N@H+]1CCCCC[C@H](NC(=O)c2cc3n[nH]nc3cc2OC)C1 ZINC000026152966 202139008 /nfs/dbraw/zinc/13/90/08/202139008.db2.gz ABFHFOJXLFRVRW-LBPRGKRZSA-N 1 1 331.420 1.961 1 0 EDAFMO C[N@H+]1CC[C@H](CNC(=O)c2cc3[nH]c(=O)c4ccccc4n3n2)C1 ZINC000043010211 581098866 /nfs/dbraw/zinc/09/88/66/581098866.db2.gz AQCJBKVEOQRKOD-LLVKDONJSA-N 1 1 325.372 1.270 1 0 EDAFMO [NH3+][C@@H](CC(=O)N1CCc2ccccc2C1)C(=O)N1Cc2ccccc2C1 ZINC000014949358 283546124 /nfs/dbraw/zinc/54/61/24/283546124.db2.gz ALYDHKYIEHDFLS-IBGZPJMESA-N 1 1 349.434 1.831 1 0 EDAFMO Cc1nc(CN(C)[C@H]2CC[N@@H+](Cc3ccc4c(c3)OCCO4)C2)no1 ZINC000078891231 441986561 /nfs/dbraw/zinc/98/65/61/441986561.db2.gz BGKFSSWPYKAGFW-HNNXBMFYSA-N 1 1 344.415 1.856 1 0 EDAFMO C/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OCC2=CC[N@@H+]3CC[C@@H](OC1=O)[C@H]23 ZINC000004896360 560200273 /nfs/dbraw/zinc/20/02/73/560200273.db2.gz HKODIGSRFALUTA-JBJXOKHPSA-N 1 1 335.400 1.193 1 0 in-vitro EDAFMO C/C=C1/C[C@H](C)[C@@](C)(O)C(=O)OCC2=CC[N@H+]3CC[C@@H](OC1=O)[C@H]23 ZINC000004896360 560200275 /nfs/dbraw/zinc/20/02/75/560200275.db2.gz HKODIGSRFALUTA-JBJXOKHPSA-N 1 1 335.400 1.193 1 0 in-vitro EDAFMO C[C@@H](CO)NC(=O)[C@H]1C=C2c3cccc4[nH]cc(c43)C[C@H]2[N@H+](C)C1 ZINC000059657435 274228441 /nfs/dbraw/zinc/22/84/41/274228441.db2.gz WVVSZNPYNCNODU-PLQHRBFRSA-N 1 1 325.412 1.535 3 0 in-man EDAFMO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)c1ccccc1)[N@H+]2CCO ZINC000169294585 533089409 /nfs/dbraw/zinc/08/94/09/533089409.db2.gz ZRAGLNJSRSYZFF-XUWVNRHRSA-N 1 1 333.384 1.230 1 0 EDAFMO CCS(=O)(=O)N[C@H](C)[C@H](c1cccs1)N1CC[NH+](C)CC1 ZINC000022458110 212297936 /nfs/dbraw/zinc/29/79/36/212297936.db2.gz JFMSKBBKWBFBTG-TZMCWYRMSA-N 1 1 331.507 1.364 3 0 EDAFMO C[N@H+]1CC[C@@]23c4c5c6nc(N)sc6cc4C[C@@H]1[C@H]2CC[C@H](O)[C@H]3O5 ZINC000036221112 213077517 /nfs/dbraw/zinc/07/75/17/213077517.db2.gz KKRYMNWLKBTOGZ-MJGLANDVSA-N 1 1 343.452 1.908 1 0 EDAFMO CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3C)[C@@H]1O5 ZINC000032152027 571743204 /nfs/dbraw/zinc/74/32/04/571743204.db2.gz JJGYGPZNTOPXGV-UPCNGNSLSA-N 1 1 327.380 1.769 1 0 endogenous,in-vitro EDAFMO Cc1nn(C)cc1C[N@@H+]1CCc2nc(-c3cccnc3)[nH]c(=O)c2C1 ZINC000072339853 216157436 /nfs/dbraw/zinc/15/74/36/216157436.db2.gz RUCPARLTIXGYOV-UHFFFAOYSA-N 1 1 336.399 1.844 1 0 EDAFMO Cc1nn(C)cc1C[N@H+]1CCc2nc(-c3cccnc3)[nH]c(=O)c2C1 ZINC000072339853 216157438 /nfs/dbraw/zinc/15/74/38/216157438.db2.gz RUCPARLTIXGYOV-UHFFFAOYSA-N 1 1 336.399 1.844 1 0 EDAFMO COc1cncc(-c2cccc(C3=[NH+][C@@H]4C=CC=C(C(N)=O)[C@H]4N3)c2)c1 ZINC000096916086 218898902 /nfs/dbraw/zinc/89/89/02/218898902.db2.gz VGRUGTFLZSMSFQ-QZTJIDSGSA-N 1 1 346.390 1.826 1 0 EDAFMO CCC[N@H+]1C[C@@H](Cn2cncn2)O[C@@H]2Cc3c(O)cccc3C[C@H]21 ZINC000103224189 219271403 /nfs/dbraw/zinc/27/14/03/219271403.db2.gz BZWLDSMYMFIKPT-YXJHDRRASA-N 1 1 328.416 1.631 1 0 EDAFMO CN(C)S(=O)(=O)N1CCC[C@@H]([N@@H+](C)CCc2ccccc2)C1 ZINC000012475921 211392039 /nfs/dbraw/zinc/39/20/39/211392039.db2.gz CYDWSHFDWGJCFT-MRXNPFEDSA-N 1 1 325.478 1.432 3 0 EDAFMO COCCn1nnnc1[C@@H](c1cccs1)N1CC[N@H+]2CCC[C@@H]2C1 ZINC000022464094 212299205 /nfs/dbraw/zinc/29/92/05/212299205.db2.gz CDUBKIAYPIJQPX-UKRRQHHQSA-N 1 1 348.476 1.250 3 0 EDAFMO COc1ccc2c(c1OC)[C@@]13CC[N@H+](C)[C@@]14C[C@@H]2OC(=O)[C@@]4(N)CC3 ZINC000095918755 560054421 /nfs/dbraw/zinc/05/44/21/560054421.db2.gz QGWBFBVNIRAHGF-PZGXJPJSSA-N 1 1 344.411 1.509 1 0 biogenic,in-vitro EDAFMO Cc1ccc(S(=O)(=O)N2CCO[C@@H](C3=CCC[N@H+](C)C3)C2)cc1 ZINC000040846356 213392732 /nfs/dbraw/zinc/39/27/32/213392732.db2.gz BHNLBZUKHWTJKF-QGZVFWFLSA-N 1 1 336.457 1.646 1 0 EDAFMO 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340.423 1.882 1 0 EDAFMO COC(=O)[C@@H]1[C@@H]2CC[C@H](C[C@@H]1c1ccc(S(C)(=O)=O)cc1)[N@H+]2C ZINC000169304554 533082562 /nfs/dbraw/zinc/08/25/62/533082562.db2.gz HAPMRZPBVFBVGL-OJLVUWQFSA-N 1 1 337.441 1.829 1 0 EDAFMO C/C=C1\C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2CC[N@H+]3CC[C@H](OC1=O)[C@H]23 ZINC000085531583 560073198 /nfs/dbraw/zinc/07/31/98/560073198.db2.gz BTHCJHQOYFUIMG-PHDQZXILSA-N 1 1 337.416 1.273 1 0 biogenic,in-vitro EDAFMO C[C@H]1C[N@H+]2CCN(S(C)(=O)=O)C[C@H]2C[C@@]1(C)c1cccc(O)c1 ZINC000035075267 213007225 /nfs/dbraw/zinc/00/72/25/213007225.db2.gz DYOKPHXLVIKCMO-YSVLISHTSA-N 1 1 338.473 1.636 1 0 EDAFMO C[C@@H]1CCCC[N@H+]1CCCNC(=O)c1c(O)nc2ccccn2c1=O ZINC000102848851 219236090 /nfs/dbraw/zinc/23/60/90/219236090.db2.gz JJNHIYXMFFXNGV-CYBMUJFWSA-N 1 1 344.415 1.394 3 0 EDAFMO COc1ccc2c3c1O[C@H]1C(=O)[C@@H](CO)C[C@@H]4[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000169305731 533323124 /nfs/dbraw/zinc/32/31/24/533323124.db2.gz MYEYUQQXUIDIPN-NXCNREAQSA-N 1 1 329.396 1.152 1 0 EDAFMO COc1ccc2c(c1OC)[C@@]13CC[N@@H+](C)[C@@]14C[C@@H]2O[C@@]4(O)C(=O)CC3 ZINC000039205776 213232036 /nfs/dbraw/zinc/23/20/36/213232036.db2.gz VGXWMITWMBIILG-PZGXJPJSSA-N 1 1 345.395 1.542 1 0 biogenic,in-vitro EDAFMO COc1ccc2c(c1OC)[C@@]13CC[N@H+](C)[C@@]14C[C@@H]2O[C@@]4(O)C(=O)CC3 ZINC000039205776 213232039 /nfs/dbraw/zinc/23/20/39/213232039.db2.gz VGXWMITWMBIILG-PZGXJPJSSA-N 1 1 345.395 1.542 1 0 biogenic,in-vitro EDAFMO COc1cc2nc(N3CCC[N@@H+](C)CC3)nc(N(C)C)c2cc1OC ZINC000036382570 213092628 /nfs/dbraw/zinc/09/26/28/213092628.db2.gz JPJDYYCRPIDQJG-UHFFFAOYSA-N 1 1 345.447 1.855 1 0 EDAFMO O=C(NC1CC[NH2+]CC1)c1[nH]ncc1NC(=O)c1c(F)cccc1F ZINC000016052877 211880985 /nfs/dbraw/zinc/88/09/85/211880985.db2.gz CXBHMSHVCKEEGW-UHFFFAOYSA-N 1 1 349.341 1.422 1 0 in-vitro EDAFMO Clc1ccc(N2CC[NH+](CC3=c4cccnc4=NC3)CC2)cc1 ZINC000052426197 441450667 /nfs/dbraw/zinc/45/06/67/441450667.db2.gz LECHZDQGCVGXCH-UHFFFAOYSA-N 1 1 326.831 1.341 2 0 EDAFMO CCC1C(=O)[n+]2ccsc2N(Cc2ccc3c(c2)OCO3)C1=O ZINC000040640188 213362629 /nfs/dbraw/zinc/36/26/29/213362629.db2.gz VYACJZLGMARVEL-LLVKDONJSA-N 1 1 331.373 1.897 1 0 EDAFMO COC(=O)[C@H]1[C@@H]2[C@H](OC)C[C@H](C[C@@H]1OC(=O)c1ccccc1)[N@@H+]2C ZINC000040488849 213318051 /nfs/dbraw/zinc/31/80/51/213318051.db2.gz VHNFNHMRSQZOLD-RBZJEDDUSA-N 1 1 333.384 1.493 1 0 EDAFMO COC1=C[C@]23CC[N@@H+](C)[C@H](Cc4cc5c(cc42)OCO5)C3=C[C@@H]1O ZINC000095909441 560059754 /nfs/dbraw/zinc/05/97/54/560059754.db2.gz OGNDWOLQVJVEIF-ZRGWGRIASA-N 1 1 327.380 1.745 1 0 biogenic,in-vitro EDAFMO NC(=O)C[C@H]([NH3+])C(=O)Nc1ccc(Cl)cc1C(=O)c1ccc[nH]1 ZINC000072139381 216026401 /nfs/dbraw/zinc/02/64/01/216026401.db2.gz BBFOMWHLPULQSN-JTQLQIEISA-N 1 1 334.763 1.040 1 0 EDAFMO COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[N@@H+]2CCOC[C@@H]2C1 ZINC000028756438 202176850 /nfs/dbraw/zinc/17/68/50/202176850.db2.gz IRWGUJLUNSNGHC-MNOVXSKESA-N 1 1 339.823 1.524 1 0 EDAFMO COc1cc(N)c(Cl)cc1C(=O)N[C@@H]1CC[N@H+]2CCOC[C@@H]2C1 ZINC000028756438 202176852 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O=S(=O)(N[C@@H]1CC[N@H+]2CCc3ccccc3[C@@H]2C1)N1CCCC1 ZINC000027422133 202155223 /nfs/dbraw/zinc/15/52/23/202155223.db2.gz XRRVHKYQRAHDDI-WBVHZDCISA-N 1 1 335.473 1.678 1 0 EDAFMO COc1ccc(-c2nc(N)nc(N3CC[NH+](C)CC3)n2)cc1Cl ZINC000169349144 206553748 /nfs/dbraw/zinc/55/37/48/206553748.db2.gz VJKFHPVXEQXZBM-UHFFFAOYSA-N 1 1 334.811 1.535 1 0 EDAFMO Nc1[nH]cc(C(=O)CCNC(=O)c2cc(Br)c[nH]2)[nH+]1 ZINC000103298129 204072810 /nfs/dbraw/zinc/07/28/10/204072810.db2.gz HVWONGNVNDOXDY-UHFFFAOYSA-N 1 1 326.154 1.085 1 0 EDAFMO CC[N@H+]1CCCCC[C@@H](NC(=O)c2cc3n[nH]nc3cc2OC)C1 ZINC000026152960 202138879 /nfs/dbraw/zinc/13/88/79/202138879.db2.gz ABFHFOJXLFRVRW-GFCCVEGCSA-N 1 1 331.420 1.961 1 0 EDAFMO CC1(C)[C@H](n2cnc3ccccc3c2=O)[C@H](O)C[C@H]2[C@@H](O)CCC[N@H+]21 ZINC000026570765 202145669 /nfs/dbraw/zinc/14/56/69/202145669.db2.gz CTAIXJFLHBHSCR-MWDXBVQZSA-N 1 1 343.427 1.306 1 0 EDAFMO CC(=O)O[C@H]1C=C2CC[N@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5 ZINC000040877956 560078858 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1.064 1 0 EDAFMO