smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]Cc1ccccc1C)C2 ZINC000014535278 569402975 /nfs/dbraw/zinc/40/29/75/569402975.db2.gz JTTRKSVYAFQKCC-IBGZPJMESA-N 1 0 410.587 3.214 10 30 HGEERO C=CC[N@H+](Cc1ccc(F)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043123172 568880536 /nfs/dbraw/zinc/88/05/36/568880536.db2.gz DYIUIAJZZHPMBD-OAQYLSRUSA-N 1 0 402.420 3.271 10 30 HGEERO C=CCC[C@@H](O)C[NH2+][C@@H](c1nc(-c2cc(OC)c(OC)c(OC)c2)no1)C(C)C ZINC000036160821 518721517 /nfs/dbraw/zinc/72/15/17/518721517.db2.gz HXWXEHPPKPZXHP-CRAIPNDOSA-N 1 0 405.495 3.376 10 30 HGEERO C=CCON1C(=O)C[C@@H](C(=O)OC)C12CC[NH+](CC[C@H](C)c1ccc(C)o1)CC2 ZINC000072170058 558545331 /nfs/dbraw/zinc/54/53/31/558545331.db2.gz CSCAKEHLWBVKKD-WMZOPIPTSA-N 1 0 404.507 3.055 10 30 HGEERO C=CC[N@H+](Cc1ccc(F)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043123173 568880625 /nfs/dbraw/zinc/88/06/25/568880625.db2.gz DYIUIAJZZHPMBD-NRFANRHFSA-N 1 0 402.420 3.271 10 30 HGEERO C=CCON1C(=O)C[C@@H](C(=O)OC)C12CC[NH+](Cc1ccc(-c3ccco3)cc1)CC2 ZINC000072147852 568919737 /nfs/dbraw/zinc/91/97/37/568919737.db2.gz SHVPMJMQXQFFBN-FQEVSTJZSA-N 1 0 424.497 3.420 10 30 HGEERO C=CCON1C(=O)C[C@@H](C(=O)OC)C12CC[NH+](CC[C@@H](C)c1ccc(C)o1)CC2 ZINC000072170059 558545480 /nfs/dbraw/zinc/54/54/80/558545480.db2.gz CSCAKEHLWBVKKD-AEFFLSMTSA-N 1 0 404.507 3.055 10 30 HGEERO C=CCON1C(=O)C[C@H](C(=O)OC)C12CC[NH+](Cc1ccc(-c3ccco3)cc1)CC2 ZINC000072147853 568919715 /nfs/dbraw/zinc/91/97/15/568919715.db2.gz SHVPMJMQXQFFBN-HXUWFJFHSA-N 1 0 424.497 3.420 10 30 HGEERO C=CC[N@H+](Cc1cccc(F)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043015852 568880553 /nfs/dbraw/zinc/88/05/53/568880553.db2.gz HVGVWTUVQVPWKH-OAQYLSRUSA-N 1 0 402.420 3.271 10 30 HGEERO C=CCON1C(=O)C[C@H](C(=O)OC)C12CC[NH+](Cc1cc3ccccc3s1)CC2 ZINC000072161365 568919711 /nfs/dbraw/zinc/91/97/11/568919711.db2.gz QEJZZKIRWCAIHS-GOSISDBHSA-N 1 0 414.527 3.375 10 30 HGEERO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]Cc1ccccc1C)C2 ZINC000014535277 569402950 /nfs/dbraw/zinc/40/29/50/569402950.db2.gz JTTRKSVYAFQKCC-LJQANCHMSA-N 1 0 410.587 3.214 10 30 HGEERO C#CCNC(=O)[C@@H]1Cc2cn(Cc3ccccn3)c3cccc(c23)[C@H](CC(C)C)[NH2+]1 ZINC000049171684 518284414 /nfs/dbraw/zinc/28/44/14/518284414.db2.gz QVTWIXMTRWIRAU-VXKWHMMOSA-N 1 0 400.526 3.436 10 30 biogenic HGEERO Cc1noc(C)c1CC(=O)N1CCC[C@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096309821 526478635 /nfs/dbraw/zinc/47/86/35/526478635.db2.gz FCKURDUJPUIYTN-HSZRJFAPSA-N 1 0 422.533 3.469 10 30 HGEERO C=CCOC[C@H](O)C[NH2+][C@H](c1nc(-c2ccc(Br)cc2)no1)C(C)C ZINC000036155241 518995515 /nfs/dbraw/zinc/99/55/15/518995515.db2.gz CXVQFWZHTRFALX-CVEARBPZSA-N 1 0 410.312 3.349 10 30 HGEERO C=CCOC[C@@H](O)C[NH2+][C@H](c1nc(-c2ccc(Br)cc2)no1)C(C)C ZINC000036155235 121258294 /nfs/dbraw/zinc/25/82/94/121258294.db2.gz CXVQFWZHTRFALX-HOTGVXAUSA-N 1 0 410.312 3.349 10 30 HGEERO C=CCON1C(=O)C[C@H](C(=O)OC)C12CC[NH+](CC[C@@H](C)c1ccc(C)o1)CC2 ZINC000072170061 558545368 /nfs/dbraw/zinc/54/53/68/558545368.db2.gz CSCAKEHLWBVKKD-SJLPKXTDSA-N 1 0 404.507 3.055 10 30 HGEERO C=CCON1C(=O)C[C@H](C(=O)OC)C12CC[NH+](CC[C@H](C)c1ccc(C)o1)CC2 ZINC000072170060 558545431 /nfs/dbraw/zinc/54/54/31/558545431.db2.gz CSCAKEHLWBVKKD-FUHWJXTLSA-N 1 0 404.507 3.055 10 30 HGEERO CC(C)C12CN3CC(C[N@H+](C1)CC3)/C2=N\NC(=S)Nc1ccc(F)c(Cl)c1 ZINC000103548770 559156236 /nfs/dbraw/zinc/15/62/36/559156236.db2.gz NOCZVQNYLSWQOW-HAVVHWLPSA-N 1 0 409.962 3.025 10 30 HGEERO C=CC[N@@H+](C[C@H](O)COCc1ccco1)C[C@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146669 518777228 /nfs/dbraw/zinc/77/72/28/518777228.db2.gz IRDYYLGWCOZCJM-AZUAARDMSA-N 1 0 404.894 3.492 10 30 HGEERO COc1cc(C=NNC(N)=[NH2+])cc(Br)c1OCc1ccccc1Cl ZINC000006380907 557700491 /nfs/dbraw/zinc/70/04/91/557700491.db2.gz DCSGVXHXOYXHML-ODCIPOBUSA-N 1 0 411.687 3.297 10 30 HGEERO C=CC[N@@H+](C[C@H](O)COCc1ccco1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 ZINC000036146668 518777164 /nfs/dbraw/zinc/77/71/64/518777164.db2.gz IRDYYLGWCOZCJM-ICSRJNTNSA-N 1 0 404.894 3.492 10 30 HGEERO C=CC[N@H+](Cc1cccc(F)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043015856 568880604 /nfs/dbraw/zinc/88/06/04/568880604.db2.gz HVGVWTUVQVPWKH-NRFANRHFSA-N 1 0 402.420 3.271 10 30 HGEERO C=CCON1C(=O)C[C@@H](C(=O)OC)C12CC[NH+](Cc1cc3ccccc3s1)CC2 ZINC000072161364 568919789 /nfs/dbraw/zinc/91/97/89/568919789.db2.gz QEJZZKIRWCAIHS-SFHVURJKSA-N 1 0 414.527 3.375 10 30 HGEERO C=CCC[C@H](O)C[NH2+][C@H](c1nc(-c2cc(OC)c(OC)c(OC)c2)no1)C(C)C ZINC000036160824 518728943 /nfs/dbraw/zinc/72/89/43/518728943.db2.gz HXWXEHPPKPZXHP-YJBOKZPZSA-N 1 0 405.495 3.376 10 30 HGEERO Cc1noc(C)c1CC(=O)N1CCC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096309822 568674251 /nfs/dbraw/zinc/67/42/51/568674251.db2.gz FCKURDUJPUIYTN-QHCPKHFHSA-N 1 0 422.533 3.469 10 30 HGEERO C=CCOC[C@H](O)C[NH2+][C@@H](c1nc(-c2ccc(Br)cc2)no1)C(C)C ZINC000036155245 518995769 /nfs/dbraw/zinc/99/57/69/518995769.db2.gz CXVQFWZHTRFALX-HZPDHXFCSA-N 1 0 410.312 3.349 10 30 HGEERO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CC1CCCCC1)C2 ZINC000014746590 519288246 /nfs/dbraw/zinc/28/82/46/519288246.db2.gz CDMSRQSHAJFJET-SFHVURJKSA-N 1 0 402.608 3.285 10 30 HGEERO C=CCC[C@H](O)C[NH2+][C@@H](c1nc(-c2cc(OC)c(OC)c(OC)c2)no1)C(C)C ZINC000036160829 518728753 /nfs/dbraw/zinc/72/87/53/518728753.db2.gz HXWXEHPPKPZXHP-MAUKXSAKSA-N 1 0 405.495 3.376 10 30 HGEERO C=CCOC[C@@H](O)C[NH2+][C@@H](c1nc(-c2ccc(Br)cc2)no1)C(C)C ZINC000036155238 121258230 /nfs/dbraw/zinc/25/82/30/121258230.db2.gz CXVQFWZHTRFALX-JKSUJKDBSA-N 1 0 410.312 3.349 10 30 HGEERO C=CCC[C@@H](O)C[NH2+][C@H](c1nc(-c2cc(OC)c(OC)c(OC)c2)no1)C(C)C ZINC000036160817 518720052 /nfs/dbraw/zinc/72/00/52/518720052.db2.gz HXWXEHPPKPZXHP-QAPCUYQASA-N 1 0 405.495 3.376 10 30 HGEERO CCOC1(c2nc([C@H]3CCCO3)no2)CC[NH+](CCOc2ccccc2C#N)CC1 ZINC000583615897 560776334 /nfs/dbraw/zinc/77/63/34/560776334.db2.gz KLIKPJJCRZOSGR-LJQANCHMSA-N 1 0 412.490 3.199 10 30 HGEERO