smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)O[C@@H]1[C@@H](O)[C@@H](n2ccc3c2nc[nH+]c3N)O[C@H]1CO ZINC000004830498 181158763 /nfs/dbraw/zinc/15/87/63/181158763.db2.gz HKUCDCWIFKPUSO-WJZNIJOASA-N 1 1 308.294 -0.804 40 0 DBABMO O=C(NCCC[NH+]1CCOCC1)C(=O)NCc1ccncc1 ZINC000023972806 237019740 /nfs/dbraw/zinc/01/97/40/237019740.db2.gz CQCFEQDEBBXHNJ-UHFFFAOYSA-N 1 1 306.366 -0.464 40 0 DBABMO O=c1[nH]cc(C[N@@H+]2CC[C@@](O)(CN3CCOCC3)C2)c(=O)[nH]1 ZINC000257277911 203005758 /nfs/dbraw/zinc/00/57/58/203005758.db2.gz OAAGLXHMKGBPKI-CQSZACIVSA-N 1 1 310.354 -0.843 40 0 DBABMO Cc1cnn(CC(=O)N2CC[C@](O)(C[NH+]3CCOCC3)C2)c1 ZINC000257301240 203024595 /nfs/dbraw/zinc/02/45/95/203024595.db2.gz RXPMCPRKVAAFTR-HNNXBMFYSA-N 1 1 308.382 -0.513 40 0 DBABMO O=C(N[C@@H]1C[N@H+](CC2(O)CCOCC2)C[C@H]1O)c1ccccn1 ZINC000257280320 203008058 /nfs/dbraw/zinc/00/80/58/203008058.db2.gz OKKAMKMTCOQOLG-ZIAGYGMSSA-N 1 1 321.377 -0.602 40 0 DBABMO O=C(CN1CC[NH+](CCO)CC1)N1CCC[C@@H]1c1ccncn1 ZINC000257292916 203017705 /nfs/dbraw/zinc/01/77/05/203017705.db2.gz QNLLMHOYLMARGS-OAHLLOKOSA-N 1 1 319.409 -0.250 40 0 DBABMO CS(=O)(=O)N1CC[N@H+](Cc2ccsc2)C[C@@H](C(N)=O)C1 ZINC000257314869 203038015 /nfs/dbraw/zinc/03/80/15/203038015.db2.gz UYWLPPGFWXOKTE-LLVKDONJSA-N 1 1 317.436 -0.073 40 0 DBABMO CS(=O)(=O)N1CC[N@@H+](Cc2ccsc2)C[C@@H](C(N)=O)C1 ZINC000257314869 203038019 /nfs/dbraw/zinc/03/80/19/203038019.db2.gz UYWLPPGFWXOKTE-LLVKDONJSA-N 1 1 317.436 -0.073 40 0 DBABMO CS(=O)(=O)NC[C@]1(O)CC[N@@H+](CC2CCCCC2)C[C@H]1O ZINC000257317727 203042337 /nfs/dbraw/zinc/04/23/37/203042337.db2.gz VKXBRSLTPIZDQC-ZIAGYGMSSA-N 1 1 320.455 -0.086 40 0 DBABMO CC(C)(C(=O)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O)n1cncn1 ZINC000257335568 203058585 /nfs/dbraw/zinc/05/85/85/203058585.db2.gz YKTTUPOKANMADN-JHJVBQTASA-N 1 1 323.397 -0.647 40 0 DBABMO O=C(NCCC[NH+]1CCOCC1)C(=O)NCc1ccccn1 ZINC000019201476 182107266 /nfs/dbraw/zinc/10/72/66/182107266.db2.gz ZRHBHENXEFYTSA-UHFFFAOYSA-N 1 1 306.366 -0.464 40 0 DBABMO Cn1cc(N2C[C@@]3(CCC[N@@H+](C[C@@H](O)CO)C3)C2=O)ccc1=O ZINC000585099677 374742532 /nfs/dbraw/zinc/74/25/32/374742532.db2.gz WUBURASJTIKINM-CJNGLKHVSA-N 1 1 321.377 -0.833 40 0 DBABMO C[N@H+]1CCN(Cc2ccnc(N3CCCC3)n2)C[C@H](C(N)=O)C1 ZINC000585178749 374798437 /nfs/dbraw/zinc/79/84/37/374798437.db2.gz YPTYNEOTOMQWLX-CYBMUJFWSA-N 1 1 318.425 -0.074 40 0 DBABMO CNC(=O)C[N@H+]1CC[C@@H](OC)[C@H](CC(=O)N2CCOCC2)C1 ZINC000585274289 374869818 /nfs/dbraw/zinc/86/98/18/374869818.db2.gz IESARCOSLGLECM-CHWSQXEVSA-N 1 1 313.398 -0.682 40 0 DBABMO C[N@@H+](CC1CCN(Cc2cc[nH]n2)CC1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291693 374882646 /nfs/dbraw/zinc/88/26/46/374882646.db2.gz RTLXFJSMMIGKNI-OAGGEKHMSA-N 1 1 324.425 -0.326 40 0 DBABMO COCCNC(=O)[C@H]1C[N@H+](Cc2ccnn2C)[C@@H]2CCO[C@@H]21 ZINC000108535311 374923098 /nfs/dbraw/zinc/92/30/98/374923098.db2.gz ZMBKTRYGIASJQA-BFHYXJOUSA-N 1 1 308.382 -0.228 40 0 DBABMO COCCNC(=O)[C@H]1C[N@@H+](Cc2ccnn2C)[C@@H]2CCO[C@@H]21 ZINC000108535311 374923107 /nfs/dbraw/zinc/92/31/07/374923107.db2.gz ZMBKTRYGIASJQA-BFHYXJOUSA-N 1 1 308.382 -0.228 40 0 DBABMO C[NH+]1CCN(C(=O)COc2ccc(-n3cnnn3)cc2)CC1 ZINC000027976034 376137327 /nfs/dbraw/zinc/13/73/27/376137327.db2.gz PXVVBZWHJCFCIK-UHFFFAOYSA-N 1 1 302.338 -0.185 40 0 DBABMO CCCS(=O)(=O)N1CC2(C1)C[N@H+](C)C[C@@H]1COCCN12 ZINC000604381870 376621800 /nfs/dbraw/zinc/62/18/00/376621800.db2.gz SHPDDSCVLUYTHU-GFCCVEGCSA-N 1 1 303.428 -0.573 40 0 biogenic,in-vitro DBABMO CCCS(=O)(=O)N1CC2(C1)C[N@@H+](C)C[C@@H]1COCCN12 ZINC000604381870 376621806 /nfs/dbraw/zinc/62/18/06/376621806.db2.gz SHPDDSCVLUYTHU-GFCCVEGCSA-N 1 1 303.428 -0.573 40 0 biogenic,in-vitro DBABMO Cn1nccc1CCC(=O)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257209326 377234775 /nfs/dbraw/zinc/23/47/75/377234775.db2.gz BPYQNSJIITWNHD-IIAWOOMASA-N 1 1 322.409 -0.307 40 0 DBABMO C[NH+]1CCN(C[C@]2(O)CCN(C(=O)c3cccc(=O)[nH]3)C2)CC1 ZINC000257237194 377237594 /nfs/dbraw/zinc/23/75/94/377237594.db2.gz HFNOFNMXOFGGRY-MRXNPFEDSA-N 1 1 320.393 -0.388 40 0 DBABMO Cc1[nH+]ccn1CCC(=O)N1CCN(C(C)C)[C@H](C(N)=O)C1 ZINC000257243396 377237803 /nfs/dbraw/zinc/23/78/03/377237803.db2.gz IGUDSIGZIPFGPQ-ZDUSSCGKSA-N 1 1 307.398 -0.012 40 0 DBABMO COCCN1C(=O)CO[C@H]2CC[N@H+](CC(=O)N(C)C)CC[C@@H]21 ZINC000257239508 377239254 /nfs/dbraw/zinc/23/92/54/377239254.db2.gz HPPVLAHBILKTIR-STQMWFEESA-N 1 1 313.398 -0.587 40 0 DBABMO C[N@@H+](CCO)[C@@H]1CCC[C@H]([NH+]2CCC(C(=O)[O-])CC2)[C@H]1O ZINC000257231561 377239371 /nfs/dbraw/zinc/23/93/71/377239371.db2.gz GHGKFNGXCYVGMS-RDBSUJKOSA-N 1 1 300.399 -0.011 40 0 DBABMO CC(C)C[N@H+]1CC[C@@](O)(CNC(=O)c2cnccn2)[C@H](O)C1 ZINC000257254755 377241847 /nfs/dbraw/zinc/24/18/47/377241847.db2.gz KENJDXKJUCTOII-UKRRQHHQSA-N 1 1 308.382 -0.340 40 0 DBABMO CC(C)NC(=O)NC[C@H]1OC[C@@H](NC2CC[NH+](C)CC2)[C@@H]1O ZINC000077265450 379828549 /nfs/dbraw/zinc/82/85/49/379828549.db2.gz JTVNSTMLJILXGM-MCIONIFRSA-N 1 1 314.430 -0.494 40 0 biogenic,in-vitro DBABMO O=C1CN(CCC[NH+]2CCOCC2)CC(=O)N2CCCCN12 ZINC000001579209 296333700 /nfs/dbraw/zinc/33/37/00/296333700.db2.gz UQCWZXGFNGASCD-UHFFFAOYSA-N 1 1 310.398 -0.610 40 0 DBABMO CS(=O)(=O)N[C@H]1CO[C@@H](C[NH+]2CCC(F)(F)CC2)[C@@H]1O ZINC000514289132 257215984 /nfs/dbraw/zinc/21/59/84/257215984.db2.gz VOZJDLQQYWZABU-LPEHRKFASA-N 1 1 314.354 -0.605 40 0 biogenic,in-vitro DBABMO CC(C)C(=O)N1CC2(C1)C[N@@H+](CCCO)C[C@@H]1C[C@@H](O)CN12 ZINC000514289853 257215721 /nfs/dbraw/zinc/21/57/21/257215721.db2.gz PHAWDXBQBVKNTI-UONOGXRCSA-N 1 1 311.426 -0.643 40 0 biogenic,in-vitro DBABMO Cc1n[nH]c(C)c1CCC(=O)N1CC[N@H+](C)C[C@H](C(N)=O)C1 ZINC000257227023 392895550 /nfs/dbraw/zinc/89/55/50/392895550.db2.gz FNHLFHVXMGGYTG-LBPRGKRZSA-N 1 1 307.398 -0.165 40 0 DBABMO CNC(=O)[C@@H]1CN(c2nc(OC)nc(OC)n2)CC[N@@H+](C)C1 ZINC000257261058 392898046 /nfs/dbraw/zinc/89/80/46/392898046.db2.gz LFNRXXKKWRRULA-VIFPVBQESA-N 1 1 310.358 -0.997 40 0 DBABMO O=C1NCCCNCCC[NH2+]CCCNC(=O)c2cccc1n2 ZINC000006002883 275022865 /nfs/dbraw/zinc/02/28/65/275022865.db2.gz HALGKHJEMQDVIQ-UHFFFAOYSA-N 1 1 319.409 -0.096 40 0 DBABMO CNC(=O)[C@H]1C[N@@H+](C(C)C)CCN1C(=O)c1cccnc1N ZINC000072350923 191129143 /nfs/dbraw/zinc/12/91/43/191129143.db2.gz IEXIFEFCHZHPMX-GFCCVEGCSA-N 1 1 305.382 -0.055 40 0 DBABMO CNC(=O)[C@H]1C[N@H+](C(C)C)CCN1C(=O)c1cccnc1N ZINC000072350923 191129145 /nfs/dbraw/zinc/12/91/45/191129145.db2.gz IEXIFEFCHZHPMX-GFCCVEGCSA-N 1 1 305.382 -0.055 40 0 DBABMO Cc1nn(C)cc1C(=O)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257270745 203000319 /nfs/dbraw/zinc/00/03/19/203000319.db2.gz MVMXLIKIPDOCTE-HNNXBMFYSA-N 1 1 308.382 -0.362 40 0 DBABMO CCN(CC)S(=O)(=O)N1CC[N@@H+](C)C[C@@H](C(=O)NC)C1 ZINC000257327320 203051275 /nfs/dbraw/zinc/05/12/75/203051275.db2.gz XAXXKHPREZYBEK-LLVKDONJSA-N 1 1 306.432 -0.817 40 0 DBABMO Cc1cc(C)n(CC(=O)N2CC[C@](O)(C[NH+]3CCOCC3)C2)n1 ZINC000257312799 203036733 /nfs/dbraw/zinc/03/67/33/203036733.db2.gz UPNWPTMZLBVLOG-INIZCTEOSA-N 1 1 322.409 -0.204 40 0 DBABMO Cc1ncncc1C(=O)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257315728 203041307 /nfs/dbraw/zinc/04/13/07/203041307.db2.gz VCNRTZNPCIISOE-MGPQQGTHSA-N 1 1 306.366 -0.261 40 0 DBABMO COCC(=O)N[C@@H]1C[N@H+](Cc2ccc3c(c2)OCCO3)C[C@H]1O ZINC000257318023 203044111 /nfs/dbraw/zinc/04/41/11/203044111.db2.gz VMEFIKBIOWGMJZ-CHWSQXEVSA-N 1 1 322.361 -0.235 40 0 DBABMO COCC(=O)N[C@@H]1C[N@@H+](Cc2ccc3c(c2)OCCO3)C[C@H]1O ZINC000257318023 203044115 /nfs/dbraw/zinc/04/41/15/203044115.db2.gz VMEFIKBIOWGMJZ-CHWSQXEVSA-N 1 1 322.361 -0.235 40 0 DBABMO Cc1[nH+]ccn1CC(=O)NC[C@@]1(O)CCN(c2ncccn2)C1 ZINC000257320963 203045312 /nfs/dbraw/zinc/04/53/12/203045312.db2.gz VZMXDMHNXMRBPA-HNNXBMFYSA-N 1 1 316.365 -0.261 40 0 DBABMO C[NH+]1CCN([C@@H]2CN(S(=O)(=O)C3CCCC3)C[C@H]2O)CC1 ZINC000257338212 203059713 /nfs/dbraw/zinc/05/97/13/203059713.db2.gz YWLJCERNOPTHRU-ZIAGYGMSSA-N 1 1 317.455 -0.449 40 0 DBABMO CCCC[N@@H+](CCO)C[C@H](O)Cn1cnc2c1ncnc2N ZINC000001588043 374241873 /nfs/dbraw/zinc/24/18/73/374241873.db2.gz CFSDUSRVHUYZSK-NSHDSACASA-N 1 1 308.386 -0.136 40 0 DBABMO CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]2[N@@H+]1C(C)C ZINC000585107712 374743146 /nfs/dbraw/zinc/74/31/46/374743146.db2.gz VNJSBIANRUUWAK-SDDRHHMPSA-N 1 1 320.397 -0.516 40 0 DBABMO CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3ncn(C)n3)C[C@H]2[N@H+]1C(C)C ZINC000585107712 374743156 /nfs/dbraw/zinc/74/31/56/374743156.db2.gz VNJSBIANRUUWAK-SDDRHHMPSA-N 1 1 320.397 -0.516 40 0 DBABMO O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@](O)(C[NH+]2CCC2)C1 ZINC000585291445 374882550 /nfs/dbraw/zinc/88/25/50/374882550.db2.gz PIKYJLRHGYEZIQ-KGLIPLIRSA-N 1 1 312.391 -0.511 40 0 DBABMO Cn1nccc1C(=O)N1C[C@@H]2COC[C@]2(C[NH+]2CCOCC2)C1 ZINC000096110962 374848084 /nfs/dbraw/zinc/84/80/84/374848084.db2.gz LQIGOSSRDBJZTI-CJNGLKHVSA-N 1 1 320.393 -0.159 40 0 DBABMO CCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[N@@H+]2C1 ZINC000096183158 374849247 /nfs/dbraw/zinc/84/92/47/374849247.db2.gz OWDZESONITWPPQ-NWDGAFQWSA-N 1 1 314.411 -0.096 40 0 DBABMO CCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[N@H+]2C1 ZINC000096183158 374849253 /nfs/dbraw/zinc/84/92/53/374849253.db2.gz OWDZESONITWPPQ-NWDGAFQWSA-N 1 1 314.411 -0.096 40 0 DBABMO CCOCCCNC(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000170335554 375165290 /nfs/dbraw/zinc/16/52/90/375165290.db2.gz LLSOGYUVTOVOLE-UHFFFAOYSA-N 1 1 301.387 -0.632 40 0 DBABMO CC(C)C[NH+]1CC2(C1)CN(S(C)(=O)=O)C[C@@H]1COCCN12 ZINC000604382340 376621555 /nfs/dbraw/zinc/62/15/55/376621555.db2.gz OROVGBKMEOTBDJ-CYBMUJFWSA-N 1 1 317.455 -0.327 40 0 biogenic,in-vitro DBABMO CC(=O)N1CCC([N@H+]2CCN(C(C)=O)C[C@@H](C(N)=O)C2)CC1 ZINC000257219264 377235511 /nfs/dbraw/zinc/23/55/11/377235511.db2.gz DGFCTOBQQSBKQK-CYBMUJFWSA-N 1 1 310.398 -0.737 40 0 DBABMO NC(=O)[C@H]1C[NH2+]CCN1C(=O)CCn1ncc2ccccc21 ZINC000257205393 377236039 /nfs/dbraw/zinc/23/60/39/377236039.db2.gz AYVASYPSDMTQKE-CYBMUJFWSA-N 1 1 301.350 -0.288 40 0 DBABMO COCC(=O)NC[C@]1(O)CC[N@@H+](Cc2ccsc2)C[C@H]1O ZINC000257238053 377238085 /nfs/dbraw/zinc/23/80/85/377238085.db2.gz HJJJXRQLHAYRJK-TZMCWYRMSA-N 1 1 314.407 -0.192 40 0 DBABMO O=C(Cc1cccnc1)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257244216 377240309 /nfs/dbraw/zinc/24/03/09/377240309.db2.gz IKKBKEUDPABNPT-IIAWOOMASA-N 1 1 305.378 -0.036 40 0 DBABMO CC(=O)N1CCC([N@H+]2C[C@@H](O)[C@H](NC(=O)c3cnc[nH]3)C2)CC1 ZINC000257244221 377240470 /nfs/dbraw/zinc/24/04/70/377240470.db2.gz IKKQKVCUPAIKBT-ZIAGYGMSSA-N 1 1 321.381 -0.805 40 0 DBABMO Cc1cc(C(=O)N2CC[N@H+](C)C[C@@H](C(N)=O)C2)c(=O)[nH]c1C ZINC000257251226 377241370 /nfs/dbraw/zinc/24/13/70/377241370.db2.gz JPYNPPNBHNQTDM-LLVKDONJSA-N 1 1 306.366 -0.107 40 0 DBABMO Cn1nccc1CCC(=O)N1C[C@@H](O)[C@H](N2CC[NH+](C)CC2)C1 ZINC000257246028 377241742 /nfs/dbraw/zinc/24/17/42/377241742.db2.gz ISCVURCMOADJTI-HUUCEWRRSA-N 1 1 321.425 -0.828 40 0 DBABMO CCCNC(=O)N[C@H]1CO[C@@H](C[N@H+]2CCC[C@@H]2COC)[C@@H]1O ZINC000514289077 257215924 /nfs/dbraw/zinc/21/59/24/257215924.db2.gz SKZCUMBAIOLMMC-ZOBORPQBSA-N 1 1 315.414 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