smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])[C@H](Cc1ccccc1)NCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000003650016 374239864 /nfs/dbraw/zinc/23/98/64/374239864.db2.gz WZWDUEKBAIXVCC-IGHBBLSQSA-N -1 3 327.333 -2.084 10 0 EAAEHM COC(=O)c1ccc([O-])c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000003797921 210075863 /nfs/dbraw/zinc/07/58/63/210075863.db2.gz PXDASGXIBCEXNH-YGEZULPYSA-N -1 3 330.289 -1.643 10 0 biogenic,in-vitro EAAEHM COc1c(O)cc2c(c1[O-])[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000003978654 414991057 /nfs/dbraw/zinc/99/10/57/414991057.db2.gz YWJXCIXBAKGUKZ-BPTACTMOSA-N -1 3 328.273 -1.201 10 0 world EAAEHM CC(C)[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H](O)C[C@H]1CN2C(=O)C[C@@H]2O1 ZINC000004097230 560194500 /nfs/dbraw/zinc/19/45/00/560194500.db2.gz YCGXMNQNHBKSKZ-JEPNRXRBSA-N -1 3 329.353 -1.753 10 0 in-vitro EAAEHM CC(C)[C@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H](O)C[C@H]1CN2C(=O)C[C@@H]2O1 ZINC000004097231 560194517 /nfs/dbraw/zinc/19/45/17/560194517.db2.gz YCGXMNQNHBKSKZ-FVQWSSJJSA-N -1 3 329.353 -1.753 10 0 in-vitro EAAEHM C[C@H](N)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-] ZINC000004899722 415024447 /nfs/dbraw/zinc/02/44/47/415024447.db2.gz KHANLXYXMOODOB-XKNYDFJKSA-N -1 3 328.369 -1.581 10 0 EAAEHM O=CN[C@H](CCCCNCC(=O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)[O-] ZINC000005410597 685121215 /nfs/dbraw/zinc/12/12/15/685121215.db2.gz VUDOMKMNAWXLBB-HJQYOEGKSA-N -1 3 336.341 -3.410 10 0 EAAEHM O=C1N[C@H]2[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2c2cc3c(c([O-])c21)OCO3 ZINC000005784176 296397788 /nfs/dbraw/zinc/39/77/88/296397788.db2.gz VREZDOWOLGNDPW-YLRHGQGQSA-N -1 3 325.273 -2.226 10 0 EAAEHM O=c1[n-]c(=O)n([C@H]2O[C@H](CO)[C@@H](O)[C@H]2F)cc1Br ZINC000006091015 210587488 /nfs/dbraw/zinc/58/74/88/210587488.db2.gz WFOXFPXBLFRFHB-UNGCPHIMSA-N -1 3 325.090 -1.112 10 0 EAAEHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2F)cc1Br ZINC000006091029 374238071 /nfs/dbraw/zinc/23/80/71/374238071.db2.gz WFOXFPXBLFRFHB-UAKXSSHOSA-N -1 3 325.090 -1.112 10 0 EAAEHM COc1cc(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1[O-] ZINC000013515843 290944037 /nfs/dbraw/zinc/94/40/37/290944037.db2.gz YROOZUQRTLHXIO-DIACKHNESA-N -1 3 330.289 -1.643 10 0 biogenic,in-vitro EAAEHM CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)[O-] ZINC000013541606 685198353 /nfs/dbraw/zinc/19/83/53/685198353.db2.gz RMXUZTOTKBOUNO-QWRGUYRKSA-N -1 3 342.396 -1.332 10 0 EAAEHM CC(C)C[C@H](N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)[O-] ZINC000013541659 685198490 /nfs/dbraw/zinc/19/84/90/685198490.db2.gz WOXYZQPVPRXDGU-IUCAKERBSA-N -1 3 332.357 -2.846 10 0 EAAEHM CC(=O)N[C@H]1[C@H](NC(=O)C[C@H](N)C(=O)[O-])O[C@H](CO)[C@H](O)[C@@H]1O ZINC000013546102 685198118 /nfs/dbraw/zinc/19/81/18/685198118.db2.gz YTTRPBWEMMPYSW-NVZSGMJQSA-N -1 3 335.313 -4.152 10 0 EAAEHM O=C([O-])[C@H](Cc1ccccc1)NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O ZINC000015218611 375146363 /nfs/dbraw/zinc/14/63/63/375146363.db2.gz CPXVOVGNKRERLG-PFFFPCNUSA-N -1 3 327.333 -1.927 10 0 EAAEHM NNc1nnc(SCC(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)n1N ZINC000020921937 685048723 /nfs/dbraw/zinc/04/87/23/685048723.db2.gz DORKJPPGBZGWTN-UHFFFAOYSA-N -1 3 348.348 -1.108 10 0 EAAEHM C[C@@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(=O)[O-] ZINC000027746469 685156842 /nfs/dbraw/zinc/15/68/42/685156842.db2.gz KHANLXYXMOODOB-QCLAVDOMSA-N -1 3 328.369 -1.581 10 0 EAAEHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2F)cc1Br ZINC000028756274 202176975 /nfs/dbraw/zinc/17/69/75/202176975.db2.gz WFOXFPXBLFRFHB-BYPJNBLXSA-N -1 3 325.090 -1.112 10 0 EAAEHM CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1NC(=O)C[C@H](N)C(=O)[O-] ZINC000031415520 278151323 /nfs/dbraw/zinc/15/13/23/278151323.db2.gz YTTRPBWEMMPYSW-ILPXZUKPSA-N -1 3 335.313 -4.152 10 0 EAAEHM CCCCOC(=O)[N-]C(=O)CNC(=O)CNC(=O)[C@@H](N)CC(N)=O ZINC000031417151 685775241 /nfs/dbraw/zinc/77/52/41/685775241.db2.gz GNURUUOBIIVPEH-QMMMGPOBSA-N -1 3 345.356 -2.526 10 0 EAAEHM O=c1[n-]c(=O)n([C@H]2O[C@@H](CF)[C@H](O)[C@@H]2O)cc1Br ZINC000032067467 685775756 /nfs/dbraw/zinc/77/57/56/685775756.db2.gz ONUVAOQZEVZTLW-TYQACLPBSA-N -1 3 325.090 -1.112 10 0 EAAEHM CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)[C@@H](C)O ZINC000033993831 685121558 /nfs/dbraw/zinc/12/15/58/685121558.db2.gz NURNJECQNNCRBK-FLBSBUHZSA-N -1 3 333.385 -1.824 10 0 EAAEHM CC(C)[C@H](N)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)[O-] ZINC000033997048 685121856 /nfs/dbraw/zinc/12/18/56/685121856.db2.gz SFKYSNDKCHTIKC-SKDRFNHKSA-N -1 3 328.369 -1.722 10 0 EAAEHM CC(C)[C@@H](N)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)NCC(=O)[O-] ZINC000033997049 685121879 /nfs/dbraw/zinc/12/18/79/685121879.db2.gz SFKYSNDKCHTIKC-BXKDBHETSA-N -1 3 328.369 -1.722 10 0 EAAEHM CC(C)[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-] ZINC000033997050 685585094 /nfs/dbraw/zinc/58/50/94/685585094.db2.gz SFKYSNDKCHTIKC-CABZTGNLSA-N -1 3 328.369 -1.722 10 0 EAAEHM CC(C)[C@@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-] ZINC000033997051 685121587 /nfs/dbraw/zinc/12/15/87/685121587.db2.gz SFKYSNDKCHTIKC-JOYOIKCWSA-N -1 3 328.369 -1.722 10 0 EAAEHM CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000034375006 685588583 /nfs/dbraw/zinc/58/85/83/685588583.db2.gz QCVDRNOKXIBCRH-NAKRPEOUSA-N -1 3 344.412 -1.042 10 0 EAAEHM CC(C)C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)[O-] ZINC000034375010 685121808 /nfs/dbraw/zinc/12/18/08/685121808.db2.gz QCVDRNOKXIBCRH-VLEAKVRGSA-N -1 3 344.412 -1.042 10 0 EAAEHM Cc1[nH]c(=O)sc1S(=O)(=O)[N-]C1CCN(CC(N)=O)CC1 ZINC000037981427 213181169 /nfs/dbraw/zinc/18/11/69/213181169.db2.gz XSBAJJSOELTABN-UHFFFAOYSA-N -1 3 334.423 -1.027 10 0 EAAEHM CC(C)[C@H](N)C(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)[O-] ZINC000038441660 685122818 /nfs/dbraw/zinc/12/28/18/685122818.db2.gz AEHVVJHRVKKFLJ-CABZTGNLSA-N -1 3 328.369 -1.722 10 0 EAAEHM CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000039796200 685101609 /nfs/dbraw/zinc/10/16/09/685101609.db2.gz MJOZZTKJZQFKDK-GUBZILKMSA-N -1 3 330.385 -1.301 10 0 EAAEHM CC(C)C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000039796202 685122853 /nfs/dbraw/zinc/12/28/53/685122853.db2.gz MJOZZTKJZQFKDK-UTLUCORTSA-N -1 3 330.385 -1.301 10 0 EAAEHM C[C@H](N)C(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] ZINC000039797915 685122877 /nfs/dbraw/zinc/12/28/77/685122877.db2.gz SDZRIBWEVVRDQI-CIUDSAMLSA-N -1 3 332.357 -2.009 10 0 EAAEHM CC(C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000039811649 213242061 /nfs/dbraw/zinc/24/20/61/213242061.db2.gz AGKDVLSDNSTLFA-UMNHJUIQSA-N -1 3 342.396 -1.204 10 0 EAAEHM CC(C)[C@H](N)C(=O)N[C@H](CCC(N)=O)C(=O)N1CCC[C@@H]1C(=O)[O-] ZINC000039811658 685122107 /nfs/dbraw/zinc/12/21/07/685122107.db2.gz AGKDVLSDNSTLFA-FOGDFJRCSA-N -1 3 342.396 -1.204 10 0 EAAEHM N[C@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)[O-] ZINC000039820384 685089151 /nfs/dbraw/zinc/08/91/51/685089151.db2.gz GCMWRRQAKQXDED-BDAKNGLRSA-N -1 3 332.357 -2.007 10 0 EAAEHM N[C@@H](CCCC[NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)NCC(=O)[O-] ZINC000039820388 685403851 /nfs/dbraw/zinc/40/38/51/685403851.db2.gz GCMWRRQAKQXDED-DTWKUNHWSA-N -1 3 332.357 -2.007 10 0 EAAEHM N[C@H](CCCC[NH3+])C(=O)N[C@H](CCC(=O)[O-])C(=O)NCC(=O)[O-] ZINC000039820392 685089028 /nfs/dbraw/zinc/08/90/28/685089028.db2.gz GCMWRRQAKQXDED-RKDXNWHRSA-N -1 3 332.357 -2.007 10 0 EAAEHM N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000039821461 685102015 /nfs/dbraw/zinc/10/20/15/685102015.db2.gz JIUYRPFQJJRSJB-QWRGUYRKSA-N -1 3 349.351 -2.069 10 0 EAAEHM N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000039821465 685122472 /nfs/dbraw/zinc/12/24/72/685122472.db2.gz JIUYRPFQJJRSJB-MNOVXSKESA-N -1 3 349.351 -2.069 10 0 EAAEHM N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000039821468 685122695 /nfs/dbraw/zinc/12/26/95/685122695.db2.gz JIUYRPFQJJRSJB-WDEREUQCSA-N -1 3 349.351 -2.069 10 0 EAAEHM N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000039821471 685122784 /nfs/dbraw/zinc/12/27/84/685122784.db2.gz JIUYRPFQJJRSJB-GHMZBOCLSA-N -1 3 349.351 -2.069 10 0 EAAEHM N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)[O-] ZINC000039821692 685102079 /nfs/dbraw/zinc/10/20/79/685102079.db2.gz FHXGMDRKJHKLKW-QWRGUYRKSA-N -1 3 325.321 -2.060 10 0 EAAEHM CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])[C@@H](C)O)[C@H](C)O ZINC000039832076 685122509 /nfs/dbraw/zinc/12/25/09/685122509.db2.gz NURNJECQNNCRBK-CQZONYGUSA-N -1 3 333.385 -1.824 10 0 EAAEHM CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)[O-] ZINC000039833908 685102319 /nfs/dbraw/zinc/10/23/19/685102319.db2.gz FIDMVVBUOCMMJG-CIUDSAMLSA-N -1 3 332.357 -2.718 10 0 EAAEHM NS(=O)(=O)c1ccc(CNC(=O)c2c[nH]c(=O)[n-]c2=O)s1 ZINC000040214790 685049383 /nfs/dbraw/zinc/04/93/83/685049383.db2.gz AUKIAMTXJSGKOT-UHFFFAOYSA-N -1 3 330.347 -1.298 10 0 EAAEHM COC(=O)CS(=O)(=O)[N-]Cc1ccc(S(N)(=O)=O)s1 ZINC000049061586 685781968 /nfs/dbraw/zinc/78/19/68/685781968.db2.gz KDTCCZPJBGOMEO-UHFFFAOYSA-N -1 3 328.393 -1.012 10 0 EAAEHM C[C@@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)[O-] ZINC000056870789 214393391 /nfs/dbraw/zinc/39/33/91/214393391.db2.gz KHANLXYXMOODOB-JXUBOQSCSA-N -1 3 328.369 -1.581 10 0 EAAEHM C[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](C)NC(=O)[C@H](C)N)C(=O)[O-] ZINC000056870790 214392586 /nfs/dbraw/zinc/39/25/86/214392586.db2.gz KHANLXYXMOODOB-JLIMGVALSA-N -1 3 328.369 -1.581 10 0 EAAEHM C[NH2+]CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)P(=O)([O-])[O-] ZINC000059706050 374296096 /nfs/dbraw/zinc/29/60/96/374296096.db2.gz UUYUMODSYKGCNY-BIIVOSGPSA-N -1 3 338.301 -2.145 10 0 EAAEHM C[NH2+]CC(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)P(=O)([O-])[O-] ZINC000059706051 374296255 /nfs/dbraw/zinc/29/62/55/374296255.db2.gz UUYUMODSYKGCNY-GJMOJQLCSA-N -1 3 338.301 -2.145 10 0 EAAEHM C[NH2+]CC(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)P(=O)([O-])[O-] ZINC000059706054 374294903 /nfs/dbraw/zinc/29/49/03/374294903.db2.gz UUYUMODSYKGCNY-XLPZGREQSA-N -1 3 338.301 -2.145 10 0 EAAEHM C[NH2+]CC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N[C@@H](C)P(=O)([O-])[O-] ZINC000059706057 374295046 /nfs/dbraw/zinc/29/50/46/374295046.db2.gz UUYUMODSYKGCNY-BWZBUEFSSA-N -1 3 338.301 -2.145 10 0 EAAEHM O=C([O-])[C@H](Cc1ccccc1)NC[C@]1(O)OC[C@@H](O)[C@@H](O)[C@H]1O ZINC000065742703 374952507 /nfs/dbraw/zinc/95/25/07/374952507.db2.gz CPXVOVGNKRERLG-BGPZULBFSA-N -1 3 327.333 -1.927 10 0 EAAEHM CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1NC(=O)C[C@H](N)C(=O)[O-] ZINC000071788581 278182188 /nfs/dbraw/zinc/18/21/88/278182188.db2.gz YTTRPBWEMMPYSW-QSJAUQRVSA-N -1 3 335.313 -4.152 10 0 EAAEHM CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@H](CO)O[C@@H]1NC(=O)C[C@H](N)C(=O)[O-] ZINC000071788582 278182291 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