smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000005085469 552493489 /nfs/dbraw/zinc/49/34/89/552493489.db2.gz HUDHPOXZMUHYAB-DWPFOSFGSA-N 1 1 542.541 1.290 40 30 KDEBMO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000005085470 552493470 /nfs/dbraw/zinc/49/34/70/552493470.db2.gz HUDHPOXZMUHYAB-WZDFSSAISA-N 1 1 542.541 1.290 40 30 KDEBMO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@@H](C)O1 ZINC000005085471 552493453 /nfs/dbraw/zinc/49/34/53/552493453.db2.gz HUDHPOXZMUHYAB-UDWCJFKDSA-N 1 1 542.541 1.290 40 30 KDEBMO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@@H]3O[C@H]1C[C@@H]([NH3+])[C@H](O)[C@H](C)O1 ZINC000005085473 552493722 /nfs/dbraw/zinc/49/37/22/552493722.db2.gz HUDHPOXZMUHYAB-JYBPCKLXSA-N 1 1 542.541 1.290 40 30 KDEBMO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000008618610 553103002 /nfs/dbraw/zinc/10/30/02/553103002.db2.gz HUDHPOXZMUHYAB-VNIVVRAOSA-N 1 1 542.541 1.290 40 30 in-vitro KDEBMO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N\O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000008618612 553102952 /nfs/dbraw/zinc/10/29/52/553102952.db2.gz HUDHPOXZMUHYAB-UCJVNXGBSA-N 1 1 542.541 1.290 40 30 in-vitro KDEBMO CC[C@H](C)[C@H](NC(=O)[C@H]([C@@H](C)CC)N(C)C(C)=O)C(=O)NC(=O)[C@@H]([NH2+][C@@H](CC(C)C)C(=O)[C@@]1(C)CO1)[C@@H](C)O ZINC000036184901 554200364 /nfs/dbraw/zinc/20/03/64/554200364.db2.gz ZWCBKZGIPPDRLY-JTHVHQAWSA-N 1 1 554.729 1.165 40 30 KDEBMO N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](n4nnnc4-c4ccc(C[NH+]5CCOCC5)cc4)CO[C@H]23)c1 ZINC000036362656 291725225 /nfs/dbraw/zinc/72/52/25/291725225.db2.gz JTQGMZXFMRDUJG-OLKYXYMISA-N 1 1 517.546 2.000 40 30 biogenic,in-vitro KDEBMO CN(C)c1ccc(/C=[NH+]/NC(=S)NN2CCN(NC(=S)N/N=C\c3ccc(N(C)C)cc3)CC2)cc1 ZINC000038796255 554277910 /nfs/dbraw/zinc/27/79/10/554277910.db2.gz DJMATXVVJBEHPV-WTHRLWDASA-N 1 1 526.740 1.562 40 30 KDEBMO CN(C)c1ccc(/C=N/NC(=S)NN2CCN(NC(=S)N/[NH+]=C\c3ccc(N(C)C)cc3)CC2)cc1 ZINC000038796255 554277905 /nfs/dbraw/zinc/27/79/05/554277905.db2.gz DJMATXVVJBEHPV-WTHRLWDASA-N 1 1 526.740 1.562 40 30 KDEBMO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@@H](C)O1 ZINC000057677353 554364126 /nfs/dbraw/zinc/36/41/26/554364126.db2.gz HUDHPOXZMUHYAB-RPAYIYOLSA-N 1 1 542.541 1.290 40 30 in-vitro KDEBMO COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(/C(C)=N/O)C[C@H]3O[C@H]1C[C@@H]([NH3+])[C@@H](O)[C@H](C)O1 ZINC000057677357 554364257 /nfs/dbraw/zinc/36/42/57/554364257.db2.gz HUDHPOXZMUHYAB-UKVCPTRWSA-N 1 1 542.541 1.290 40 30 in-vitro KDEBMO CC[C@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@@H]2[C@H]1C ZINC000060183305 554502791 /nfs/dbraw/zinc/50/27/91/554502791.db2.gz PYLRKBRNWXMGSG-ZBLRZMEKSA-N 1 1 597.746 1.641 40 30 in-vitro KDEBMO CC[C@@H]1OC(=O)C[C@@H](O)[C@@H](C)[C@@H](O[C@H]2O[C@@H](C)[C@@H](O)[C@@H]([NH+](C)C)[C@H]2O)[C@@H](CC=O)C[C@@H](C)C(=O)/C=C/[C@]2(C)O[C@@H]2[C@H]1C ZINC000060183307 554502747 /nfs/dbraw/zinc/50/27/47/554502747.db2.gz PYLRKBRNWXMGSG-OIDPEVMDSA-N 1 1 597.746 1.641 40 30 in-vitro KDEBMO C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@H](OCCOCCOCCOCCOCCOCCOCCOC)[C@@H]3O5 ZINC000095564694 553704616 /nfs/dbraw/zinc/70/46/16/553704616.db2.gz XNKCCCKFOQNXKV-ZRSCBOBOSA-N 1 1 651.794 1.864 40 30 fda KDEBMO C[NH+]1CCN(c2ccc([N+](=O)[O-])cc2/C=N/c2ccc(N3CCOCC3)c(S(=O)(=O)N3CCOCC3)c2)CC1 ZINC000100270100 554268865 /nfs/dbraw/zinc/26/88/65/554268865.db2.gz VCTQSLFETLATJV-NHFJDJAPSA-N 1 1 558.661 1.955 40 30 KDEBMO C=CCN1C(=O)NC(=O)[C@](Cc2ccc(OC)c(OC)c2)(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217373313 571601274 /nfs/dbraw/zinc/60/12/74/571601274.db2.gz XIJRDFVGQVIJRO-BCDQWZCSSA-N 1 1 520.586 1.778 40 30 KDEBMO C=CCN1C(=O)NC(=O)[C@@](Cc2ccc(OC)c(OC)c2)(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217373390 571601000 /nfs/dbraw/zinc/60/10/00/571601000.db2.gz XIJRDFVGQVIJRO-TWUWCHPWSA-N 1 1 520.586 1.778 40 30 KDEBMO C=CCN1C(=O)NC(=O)[C@](Cc2ccc3c(c2)OCO3)(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217377208 1066356063 /nfs/dbraw/zinc/35/60/63/1066356063.db2.gz NZNQLCQHUFXWBR-CUMRGQLISA-N 1 1 504.543 1.490 40 30 KDEBMO C=CCN1C(=O)NC(=O)[C@@](Cc2ccc3c(c2)OCO3)(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217377290 1066356200 /nfs/dbraw/zinc/35/62/00/1066356200.db2.gz NZNQLCQHUFXWBR-DSNGTPCMSA-N 1 1 504.543 1.490 40 30 KDEBMO C=CCN1C(=O)NC(=O)[C@](Cc2ccc(OC)cc2OC)(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217404818 1066356567 /nfs/dbraw/zinc/35/65/67/1066356567.db2.gz UGQWHTAYFDHAJJ-HQAUOVNASA-N 1 1 520.586 1.778 40 30 KDEBMO C=CCN1C(=O)NC(=O)[C@@](Cc2ccc(OC)cc2OC)(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C1=O ZINC000217404906 1066356627 /nfs/dbraw/zinc/35/66/27/1066356627.db2.gz UGQWHTAYFDHAJJ-MHSYPZLLSA-N 1 1 520.586 1.778 40 30 KDEBMO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](C)CC1 ZINC000408945894 1066398104 /nfs/dbraw/zinc/39/81/04/1066398104.db2.gz HVZJJYUPLYXWRP-AVMFPXLXSA-N 1 1 611.656 1.867 40 30 KDEBMO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](C)CC1 ZINC000408945900 1066398136 /nfs/dbraw/zinc/39/81/36/1066398136.db2.gz HVZJJYUPLYXWRP-PSTCCKRPSA-N 1 1 611.656 1.867 40 30 KDEBMO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](C)CC1 ZINC000408945903 1066398364 /nfs/dbraw/zinc/39/83/64/1066398364.db2.gz HVZJJYUPLYXWRP-XQGAZVOYSA-N 1 1 611.656 1.867 40 30 KDEBMO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1cc([N+](=O)[O-])ccc1N1CC[NH+](C)CC1 ZINC000408945907 1066398175 /nfs/dbraw/zinc/39/81/75/1066398175.db2.gz HVZJJYUPLYXWRP-ZXLOOTFSSA-N 1 1 611.656 1.867 40 30 KDEBMO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000408954108 1066210231 /nfs/dbraw/zinc/21/02/31/1066210231.db2.gz PFSFQGOVZXZMAP-IGSAFADJSA-N 1 1 598.613 1.952 40 30 KDEBMO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000408954112 1066400258 /nfs/dbraw/zinc/40/02/58/1066400258.db2.gz PFSFQGOVZXZMAP-MLPXVHMNSA-N 1 1 598.613 1.952 40 30 KDEBMO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000408954114 1066210130 /nfs/dbraw/zinc/21/01/30/1066210130.db2.gz PFSFQGOVZXZMAP-SVRGBRSRSA-N 1 1 598.613 1.952 40 30 KDEBMO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000408954118 1066400248 /nfs/dbraw/zinc/40/02/48/1066400248.db2.gz PFSFQGOVZXZMAP-WOEPFXTOSA-N 1 1 598.613 1.952 40 30 KDEBMO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(N2CC[NH+](C)CC2)o1 ZINC000408956632 1066210736 /nfs/dbraw/zinc/21/07/36/1066210736.db2.gz RPEFCSPJDOPABS-ABDBYYMNSA-N 1 1 556.620 1.552 40 30 KDEBMO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)NN=Cc1ccc(N2CC[NH+](C)CC2)o1 ZINC000408956643 1066399371 /nfs/dbraw/zinc/39/93/71/1066399371.db2.gz RPEFCSPJDOPABS-HYISASTESA-N 1 1 556.620 1.552 40 30 KDEBMO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(N2CC[NH+](C)CC2)o1 ZINC000408956646 1066399739 /nfs/dbraw/zinc/39/97/39/1066399739.db2.gz RPEFCSPJDOPABS-UIAHHWCESA-N 1 1 556.620 1.552 40 30 KDEBMO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)NN=Cc1ccc(N2CC[NH+](C)CC2)o1 ZINC000408956649 1066399398 /nfs/dbraw/zinc/39/93/98/1066399398.db2.gz RPEFCSPJDOPABS-XPRZIIGNSA-N 1 1 556.620 1.552 40 30 KDEBMO C=NN=C1C=CC(=NCCC[N@@H+](C)CCCNC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@H]23)C([N+](=O)[O-])=C1 ZINC000521838258 1066204087 /nfs/dbraw/zinc/20/40/87/1066204087.db2.gz FNLKJRIZDFVGJY-LNWAQYFGSA-N 1 1 532.671 1.768 40 30 KDEBMO C=NN=C1C=CC(=NCCC[N@@H+](C)CCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C([N+](=O)[O-])=C1 ZINC000521838259 1066204539 /nfs/dbraw/zinc/20/45/39/1066204539.db2.gz FNLKJRIZDFVGJY-VMGCNTLDSA-N 1 1 532.671 1.768 40 30 KDEBMO C=NN=C1C=CC(=NCCC[N@@H+](C)CCCNC(=O)CCCC[C@H]2SC[C@@H]3NC(=O)N[C@H]23)C([N+](=O)[O-])=C1 ZINC000521838260 1066204402 /nfs/dbraw/zinc/20/44/02/1066204402.db2.gz FNLKJRIZDFVGJY-WWNQBRCGSA-N 1 1 532.671 1.768 40 30 KDEBMO C=NN=C1C=CC(=NCCC[N@@H+](C)CCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)C([N+](=O)[O-])=C1 ZINC000521838261 1066204559 /nfs/dbraw/zinc/20/45/59/1066204559.db2.gz FNLKJRIZDFVGJY-ZIAKJIGISA-N 1 1 532.671 1.768 40 30 KDEBMO