smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCCCCCC(=O)N[C@@H](C[NH+]1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2 ZINC000073141394 558845027 /nfs/dbraw/zinc/84/50/27/558845027.db2.gz JMNXWOFCUJJYEO-GBXCKJPGSA-N 1 0 418.578 3.822 10 30 HHEERO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1ccc(C(=O)NCc2ccccc2)cc1 ZINC000034924554 519803227 /nfs/dbraw/zinc/80/32/27/519803227.db2.gz FLZZEXOQLSXRNW-WTIAFYNJSA-O 1 0 409.550 3.908 10 30 HHEERO COc1ccc2c(c1)[C@H]1CC[N@+]2(CC(=O)c2ccc(Br)cc2)C[C@@H]1O ZINC000253495869 559280801 /nfs/dbraw/zinc/28/08/01/559280801.db2.gz UCQFCDAZMZLSBV-BUVFEPMLSA-N 1 0 403.296 3.510 10 30 HHEERO COc1ccc2c(c1)[C@@H]1CC[N+]2(CC(=O)c2ccc(Br)cc2)C[C@@H]1O ZINC000005351797 557646533 /nfs/dbraw/zinc/64/65/33/557646533.db2.gz UCQFCDAZMZLSBV-MZRGNRRKSA-N 1 0 403.296 3.510 10 30 HHEERO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]C1CCCCCCC1)C2 ZINC000014541598 569402808 /nfs/dbraw/zinc/40/28/08/569402808.db2.gz QWXBFUZBRUYRGM-IBGZPJMESA-N 1 0 416.635 3.818 10 30 HHEERO CCCCCCCCC(=O)N[C@H](C[NH+]1CCCC1)[C@@H](O)c1ccc2c(c1)OCCO2 ZINC000113801535 558820100 /nfs/dbraw/zinc/82/01/00/558820100.db2.gz JMNXWOFCUJJYEO-YKSBVNFPSA-N 1 0 418.578 3.822 10 30 HHEERO C=CCC[C@@H](O)C[NH+]1CCN(c2nc(C)nc(CC)c2Cc2ccc(F)cc2)CC1 ZINC000036340786 518720020 /nfs/dbraw/zinc/72/00/20/518720020.db2.gz RWQAWQUIFSFQPG-OAQYLSRUSA-N 1 0 412.553 3.526 10 30 HHEERO O=C(CCc1ccccc1)N1CC[C@@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096310026 568724180 /nfs/dbraw/zinc/72/41/80/568724180.db2.gz KRTCTDRFHFTKFV-DEOSSOPVSA-N 1 0 403.530 3.864 10 30 HHEERO CCNC(=O)c1cn(-c2ccccc2)nc1[C@@H]1CCC[N@H+](Cc2nc(C)ccc2O)C1 ZINC000328602770 569416695 /nfs/dbraw/zinc/41/66/95/569416695.db2.gz CWTJCWMXXRMWIS-GOSISDBHSA-N 1 0 419.529 3.985 10 30 HHEERO C=CCC[C@H](O)C[NH+]1CCN(c2nc(C)nc(CC)c2Cc2ccc(F)cc2)CC1 ZINC000036340787 518728803 /nfs/dbraw/zinc/72/88/03/518728803.db2.gz RWQAWQUIFSFQPG-NRFANRHFSA-N 1 0 412.553 3.526 10 30 HHEERO CCNC(=O)c1cn(-c2ccccc2)nc1[C@H]1CCC[N@H+](Cc2nc(C)ccc2O)C1 ZINC000328602771 569416808 /nfs/dbraw/zinc/41/68/08/569416808.db2.gz CWTJCWMXXRMWIS-SFHVURJKSA-N 1 0 419.529 3.985 10 30 HHEERO C=CCOc1cccc(C(=O)N2CCC[C@@H]([NH+]3CCN(c4ccccc4)CC3)C2)c1 ZINC000055042416 519051798 /nfs/dbraw/zinc/05/17/98/519051798.db2.gz KUTWTVOOPADQSN-HSZRJFAPSA-N 1 0 405.542 3.678 10 30 HHEERO C=CC[N@H+](Cc1cccc(Cl)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043075293 568880526 /nfs/dbraw/zinc/88/05/26/568880526.db2.gz SRFCBPLRMAQNKU-OAQYLSRUSA-N 1 0 418.875 3.786 10 30 HHEERO C=C(C)C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2ccccc2[nH]c1[C@@H]3O5 ZINC000003934228 568963371 /nfs/dbraw/zinc/96/33/71/568963371.db2.gz ZFMVWAWSKLAVOE-IFKAHUTRSA-N 1 0 414.505 3.739 10 30 investigational HHEERO C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]C1CCCCCCC1)C2 ZINC000014541599 569402860 /nfs/dbraw/zinc/40/28/60/569402860.db2.gz QWXBFUZBRUYRGM-LJQANCHMSA-N 1 0 416.635 3.818 10 30 HHEERO O=C(CCc1ccccc1)N1CC[C@]2(C1)Nc1cccnc1[NH+]=C2NC1CCCC1 ZINC000096310025 568724191 /nfs/dbraw/zinc/72/41/91/568724191.db2.gz KRTCTDRFHFTKFV-XMMPIXPASA-N 1 0 403.530 3.864 10 30 HHEERO CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[n+]1ccc(C(=O)NCc2ccccc2)cc1 ZINC000026479055 519825722 /nfs/dbraw/zinc/82/57/22/519825722.db2.gz FLZZEXOQLSXRNW-PTUXOGIPSA-O 1 0 409.550 3.908 10 30 HHEERO CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)C[n+]1ccc(C(=O)NCc2ccccc2)cc1 ZINC000026479038 519803211 /nfs/dbraw/zinc/80/32/11/519803211.db2.gz FLZZEXOQLSXRNW-OIBXWCBGSA-O 1 0 409.550 3.908 10 30 HHEERO C=CC[N@H+](Cc1ccc(Cl)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043077802 568880561 /nfs/dbraw/zinc/88/05/61/568880561.db2.gz YOHMEQIQDMTLOA-NRFANRHFSA-N 1 0 418.875 3.786 10 30 HHEERO C=CC[N@H+](Cc1ccc(Cl)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043077800 568880612 /nfs/dbraw/zinc/88/06/12/568880612.db2.gz YOHMEQIQDMTLOA-OAQYLSRUSA-N 1 0 418.875 3.786 10 30 HHEERO CCCCCCCCC(=O)N[C@@H](C[NH+]1CCCC1)[C@@H](O)c1ccc2c(c1)OCCO2 ZINC000113801534 558820070 /nfs/dbraw/zinc/82/00/70/558820070.db2.gz JMNXWOFCUJJYEO-RDPSFJRHSA-N 1 0 418.578 3.822 10 30 HHEERO C=CC[N@@H+](Cc1ccc(CC)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043120242 568880502 /nfs/dbraw/zinc/88/05/02/568880502.db2.gz UNNCVAALWVYWBN-HSZRJFAPSA-N 1 0 412.484 3.695 10 30 HHEERO C=CC[N@@H+](Cc1ccc(CC)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043120243 568880572 /nfs/dbraw/zinc/88/05/72/568880572.db2.gz UNNCVAALWVYWBN-QHCPKHFHSA-N 1 0 412.484 3.695 10 30 HHEERO C#Cc1cccc(C(=O)N2CCC[C@@H]([NH+]3CCN(c4cccc(Cl)c4)CC3)C2)c1 ZINC000055254568 518358940 /nfs/dbraw/zinc/35/89/40/518358940.db2.gz UJXIGALAGWFMIR-HSZRJFAPSA-N 1 0 407.945 3.748 10 30 HHEERO COc1ccc2c(c1)[C@H]1CC[N+]2(CC(=O)c2ccc(Br)cc2)C[C@@H]1O ZINC000005351801 557646558 /nfs/dbraw/zinc/64/65/58/557646558.db2.gz UCQFCDAZMZLSBV-FLWMDHGKSA-N 1 0 403.296 3.510 10 30 HHEERO CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)C[n+]1ccc(C(=O)NCc2ccccc2)cc1 ZINC000034924552 519825794 /nfs/dbraw/zinc/82/57/94/519825794.db2.gz FLZZEXOQLSXRNW-UEVCKROQSA-O 1 0 409.550 3.908 10 30 HHEERO COc1ccc(-c2cc[n+](CC(=O)c3cccc(Br)c3)cn2)cc1OC ZINC000048544893 569358474 /nfs/dbraw/zinc/35/84/74/569358474.db2.gz HEPGJNHRZMRHIL-UHFFFAOYSA-N 1 0 414.279 3.699 10 30 HHEERO COc1ccc2c(c1)[C@H]1CC[N@+]2(CC(=O)c2ccc(Br)cc2)C[C@H]1O ZINC000253495870 559280791 /nfs/dbraw/zinc/28/07/91/559280791.db2.gz UCQFCDAZMZLSBV-CNDZOEFASA-N 1 0 403.296 3.510 10 30 HHEERO C#Cc1cccc(C(=O)N2CCC[C@H]([NH+]3CCN(c4cccc(Cl)c4)CC3)C2)c1 ZINC000055254565 518358268 /nfs/dbraw/zinc/35/82/68/518358268.db2.gz UJXIGALAGWFMIR-QHCPKHFHSA-N 1 0 407.945 3.748 10 30 HHEERO C=CCOc1cccc(C(=O)N2CCC[C@H]([NH+]3CCN(c4ccccc4)CC3)C2)c1 ZINC000055042415 519053000 /nfs/dbraw/zinc/05/30/00/519053000.db2.gz KUTWTVOOPADQSN-QHCPKHFHSA-N 1 0 405.542 3.678 10 30 HHEERO C=CC[N@H+](Cc1cccc(Cl)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000043075296 568880543 /nfs/dbraw/zinc/88/05/43/568880543.db2.gz SRFCBPLRMAQNKU-NRFANRHFSA-N 1 0 418.875 3.786 10 30 HHEERO