smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nn(Cc2cccc(C(=O)ONC(=[NH2+])c3ccc(Cl)cc3)c2)c(C)c1Br ZINC000008648439 526292020 /nfs/dbraw/zinc/29/20/20/526292020.db2.gz UKILUZOTKWVPNQ-UHFFFAOYSA-N 1 1 461.747 4.441 10 30 JIEEMO CC(C)(O)C#Cc1ccc(C(=O)N2CCOc3ccc(C[N@H+]4CCc5ccccc5C4)cc3C2)cc1 ZINC000012218694 519329907 /nfs/dbraw/zinc/32/99/07/519329907.db2.gz CXOOIAJRHIHLEG-UHFFFAOYSA-N 1 1 480.608 4.402 10 30 JIEEMO CC(C)(O)C#Cc1cccc(C(=O)NCC[N@H+]2Cc3ccccc3O[C@@H](c3ccsc3)C2)c1 ZINC000012457202 519331898 /nfs/dbraw/zinc/33/18/98/519331898.db2.gz BBQRGOUXUWOAQI-RUZDIDTESA-N 1 1 460.599 4.236 10 30 JIEEMO CC(C)(O)C#Cc1cccc(C(=O)NCC[N@@H+]2Cc3ccccc3O[C@@H](c3ccsc3)C2)c1 ZINC000012457202 519331904 /nfs/dbraw/zinc/33/19/04/519331904.db2.gz BBQRGOUXUWOAQI-RUZDIDTESA-N 1 1 460.599 4.236 10 30 JIEEMO C=C(C)[N+]1([C@@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)CCCC1 ZINC000613838144 717187469 /nfs/dbraw/zinc/18/74/69/717187469.db2.gz NTRSMFMBXUSGOL-JWXUKUEBSA-N 1 1 487.749 4.184 10 30 JIEEMO C#CCOC[C@@H](O)C[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036346709 569770697 /nfs/dbraw/zinc/77/06/97/569770697.db2.gz SSFWXUWQPFVHOK-QHCPKHFHSA-N 1 1 469.532 4.472 10 30 JIEEMO C=CC[N@H+](Cc1ccc(Cl)cc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043016395 518780837 /nfs/dbraw/zinc/78/08/37/518780837.db2.gz JGEFHHOYUUJESV-OAQYLSRUSA-N 1 1 453.320 4.439 10 30 JIEEMO C=CC[N@@H+](Cc1ccc(Cl)cc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043016395 518780842 /nfs/dbraw/zinc/78/08/42/518780842.db2.gz JGEFHHOYUUJESV-OAQYLSRUSA-N 1 1 453.320 4.439 10 30 JIEEMO C=CCOC[C@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346158 569769110 /nfs/dbraw/zinc/76/91/10/569769110.db2.gz BSOFLBRHRQMTFQ-XMMPIXPASA-N 1 1 465.594 4.293 10 30 JIEEMO C=CCOC[C@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346158 569769111 /nfs/dbraw/zinc/76/91/11/569769111.db2.gz BSOFLBRHRQMTFQ-XMMPIXPASA-N 1 1 465.594 4.293 10 30 JIEEMO C#CCOC[C@H](O)C[N@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146797 518312236 /nfs/dbraw/zinc/31/22/36/518312236.db2.gz JQSFZGMIICSBNV-UXHICEINSA-N 1 1 465.352 4.138 10 30 JIEEMO C#CCOC[C@@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146765 518302453 /nfs/dbraw/zinc/30/24/53/518302453.db2.gz IHBGNRZQDKHRPO-PMACEKPBSA-N 1 1 465.352 4.138 10 30 JIEEMO C#CCOC[C@@H](O)C[N@H+](Cc1cccc(F)c1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146799 518305419 /nfs/dbraw/zinc/30/54/19/518305419.db2.gz JQSFZGMIICSBNV-PMACEKPBSA-N 1 1 465.352 4.138 10 30 JIEEMO C#CCOC[C@H](O)C[N@@H+](Cc1c(C)nn(-c2ccc(F)cc2)c1Oc1ccc(F)cc1)C(C)C ZINC000036346710 569770677 /nfs/dbraw/zinc/77/06/77/569770677.db2.gz SSFWXUWQPFVHOK-HSZRJFAPSA-N 1 1 469.532 4.472 10 30 JIEEMO C#CCOC[C@H](O)C[N@H+](Cc1ccc(F)cc1)C[C@@H]1CC(c2ccc(Cl)c(Cl)c2)=NO1 ZINC000036146763 518310094 /nfs/dbraw/zinc/31/00/94/518310094.db2.gz IHBGNRZQDKHRPO-UXHICEINSA-N 1 1 465.352 4.138 10 30 JIEEMO C=CC[N@H+](Cc1ccc(Cl)cc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043016398 518780369 /nfs/dbraw/zinc/78/03/69/518780369.db2.gz JGEFHHOYUUJESV-NRFANRHFSA-N 1 1 453.320 4.439 10 30 JIEEMO C=CC[N@@H+](Cc1ccc(Cl)cc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043016398 518780377 /nfs/dbraw/zinc/78/03/77/518780377.db2.gz JGEFHHOYUUJESV-NRFANRHFSA-N 1 1 453.320 4.439 10 30 JIEEMO CC(C)(O)C#Cc1cccc(C(=O)NCC[N@H+]2Cc3ccccc3O[C@@H](c3ccccc3)C2)c1 ZINC000011976433 519333244 /nfs/dbraw/zinc/33/32/44/519333244.db2.gz ANEPSTDZXUKONQ-HHHXNRCGSA-N 1 1 454.570 4.175 10 30 JIEEMO CC(C)(O)C#Cc1cccc(C(=O)NCC[N@@H+]2Cc3ccccc3O[C@@H](c3ccccc3)C2)c1 ZINC000011976433 519333250 /nfs/dbraw/zinc/33/32/50/519333250.db2.gz ANEPSTDZXUKONQ-HHHXNRCGSA-N 1 1 454.570 4.175 10 30 JIEEMO C=CCOc1ccccc1C[NH+]1CCN(c2cccc3c2C(=O)N(Cc2ccsc2)C3=O)CC1 ZINC000015008511 519069682 /nfs/dbraw/zinc/06/96/82/519069682.db2.gz IUMOAJVVRTVVMP-UHFFFAOYSA-N 1 1 473.598 4.431 10 30 JIEEMO C=CCOC[C@@H](O)C[N@@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346157 569769026 /nfs/dbraw/zinc/76/90/26/569769026.db2.gz BSOFLBRHRQMTFQ-DEOSSOPVSA-N 1 1 465.594 4.293 10 30 JIEEMO C=CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(C)nn(-c2ccccc2)c1Oc1ccc(C)cc1 ZINC000036346157 569769027 /nfs/dbraw/zinc/76/90/27/569769027.db2.gz BSOFLBRHRQMTFQ-DEOSSOPVSA-N 1 1 465.594 4.293 10 30 JIEEMO C=C(C)[N+]1([C@@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@@H]2O)CCCC1 ZINC000613838146 717187213 /nfs/dbraw/zinc/18/72/13/717187213.db2.gz NTRSMFMBXUSGOL-LPCKXSIDSA-N 1 1 487.749 4.184 10 30 JIEEMO CC#CCN1C(=O)N[C@@](CCCc2ccccc2)(C2CC[NH+](Cc3nc4ccccc4n3C)CC2)C1=O ZINC000012246350 519340417 /nfs/dbraw/zinc/34/04/17/519340417.db2.gz HXTQMKBLFXRSET-PMERELPUSA-N 1 1 497.643 4.122 10 30 JIEEMO CC(C)(O)C#Cc1cccc(C(=O)NCC[N@H+]2Cc3ccccc3O[C@H](c3ccsc3)C2)c1 ZINC000012457199 519332587 /nfs/dbraw/zinc/33/25/87/519332587.db2.gz BBQRGOUXUWOAQI-VWLOTQADSA-N 1 1 460.599 4.236 10 30 JIEEMO CC(C)(O)C#Cc1cccc(C(=O)NCC[N@@H+]2Cc3ccccc3O[C@H](c3ccsc3)C2)c1 ZINC000012457199 519332594 /nfs/dbraw/zinc/33/25/94/519332594.db2.gz BBQRGOUXUWOAQI-VWLOTQADSA-N 1 1 460.599 4.236 10 30 JIEEMO C=C(N[NH+]=C1NC(C)(C)Cc2ccccc21)C(=NNC1=NC(C)(C)Cc2ccccc21)C(=O)OCC ZINC000100206607 569755400 /nfs/dbraw/zinc/75/54/00/569755400.db2.gz KDLODNJSXHBGKJ-HKSXCVSHSA-N 1 1 486.620 4.024 10 30 JIEEMO CC#CCN1C(=O)N[C@](CCCc2ccccc2)(C2CC[NH+](Cc3nc4ccccc4n3C)CC2)C1=O ZINC000012246351 519341038 /nfs/dbraw/zinc/34/10/38/519341038.db2.gz HXTQMKBLFXRSET-SSEXGKCCSA-N 1 1 497.643 4.122 10 30 JIEEMO C=C(C)[N+]1([C@@H]2C[C@H]3[C@@H]4CC[C@@H]5C[C@H](O)[C@H](N6CCOCC6)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)CCCC1 ZINC000613838147 717187421 /nfs/dbraw/zinc/18/74/21/717187421.db2.gz NTRSMFMBXUSGOL-RDOITYHGSA-N 1 1 487.749 4.184 10 30 JIEEMO CC(C)(O)C#Cc1cccc(C(=O)NCC[N@H+]2Cc3ccccc3O[C@H](c3ccccc3)C2)c1 ZINC000011976424 519332361 /nfs/dbraw/zinc/33/23/61/519332361.db2.gz ANEPSTDZXUKONQ-MHZLTWQESA-N 1 1 454.570 4.175 10 30 JIEEMO CC(C)(O)C#Cc1cccc(C(=O)NCC[N@@H+]2Cc3ccccc3O[C@H](c3ccccc3)C2)c1 ZINC000011976424 519332368 /nfs/dbraw/zinc/33/23/68/519332368.db2.gz ANEPSTDZXUKONQ-MHZLTWQESA-N 1 1 454.570 4.175 10 30 JIEEMO