smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCC[NH+]=C(C)C1=C([O-])N(c2ccc(F)cc2)[NH2+]C1=CC(=O)OC ZINC000017074402 494408101 /nfs/dbraw/zinc/40/81/01/494408101.db2.gz SUIDULOKPJCHJI-AQTBWJFISA-N 1 2 361.417 3.145 40 10 FGCBLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1ccccc1O ZINC000261363407 497406938 /nfs/dbraw/zinc/40/69/38/497406938.db2.gz HDAOFGXZNKTPCF-KRWDZBQOSA-O 1 2 367.454 3.317 40 10 FGCBLO COc1cccc(C[N@@H+]2[C@@H]3CC[C@H]2c2cnc4cc(C)nn4c2C3)c1O ZINC000072336927 494153689 /nfs/dbraw/zinc/15/36/89/494153689.db2.gz GJZWSDGMISAFKT-ZBFHGGJFSA-N 1 2 350.422 3.014 40 10 FGCBLO COc1cccc(C[N@H+]2[C@@H]3CC[C@H]2c2cnc4cc(C)nn4c2C3)c1O ZINC000072336927 494153691 /nfs/dbraw/zinc/15/36/91/494153691.db2.gz GJZWSDGMISAFKT-ZBFHGGJFSA-N 1 2 350.422 3.014 40 10 FGCBLO COc1ccc([NH+]2CCC(Nc3ccc(Cn4cncn4)cc3)CC2)cc1 ZINC000257313079 571160804 /nfs/dbraw/zinc/16/08/04/571160804.db2.gz UQZDNQWLOFQEAQ-UHFFFAOYSA-N 1 2 363.465 3.416 40 10 FGCBLO C[NH+]1CCN(C2=NC(=O)/C(=C\c3ccc(Cl)cc3Cl)S2)CC1 ZINC000033323203 494057798 /nfs/dbraw/zinc/05/77/98/494057798.db2.gz PIYWSHAXQRDHTG-MDWZMJQESA-N 1 2 356.278 3.211 40 10 FGCBLO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]Cc1ccccc1 ZINC000017917773 494419365 /nfs/dbraw/zinc/41/93/65/494419365.db2.gz FWXXKFXGXGBMQV-HKWRFOASSA-N 1 2 363.417 3.016 40 10 FGCBLO CCC[C@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057669691 535722290 /nfs/dbraw/zinc/72/22/90/535722290.db2.gz OPNZWLMDQDMNTJ-GOSISDBHSA-N 1 2 372.517 3.100 40 10 FGCBLO CC(Nc1cccc(C)[nH+]1)=C1C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000112114832 495144626 /nfs/dbraw/zinc/14/46/26/495144626.db2.gz SXIDPTPQXFHRNU-ATVHPVEESA-N 1 2 351.366 3.407 40 10 FGCBLO C[NH+]1CCN([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000021673422 211320762 /nfs/dbraw/zinc/32/07/62/211320762.db2.gz ZYJAQXOCWRKZDU-LJQANCHMSA-N 1 2 368.868 3.326 40 10 FGCBLO CN1CC[NH+]([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000021673422 211320766 /nfs/dbraw/zinc/32/07/66/211320766.db2.gz ZYJAQXOCWRKZDU-LJQANCHMSA-N 1 2 368.868 3.326 40 10 FGCBLO CC(C)[C@H](CO)Nc1nc(Nc2cc(Cl)ccc2O)cc(C2CC2)[nH+]1 ZINC000328969978 210126654 /nfs/dbraw/zinc/12/66/54/210126654.db2.gz DHSTULNOHOYWQR-HNNXBMFYSA-N 1 2 362.861 3.307 40 10 FGCBLO COc1ccc2c(c1)CCCN2CC(=O)Nc1ccccc1-n1cc[nH+]c1 ZINC000019664345 494453487 /nfs/dbraw/zinc/45/34/87/494453487.db2.gz ZOBJEWJLNJZCHG-UHFFFAOYSA-N 1 2 362.433 3.272 40 10 FGCBLO CCCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc([NH+](C)C)cc3)c2C)C1=O ZINC000409243100 570746214 /nfs/dbraw/zinc/74/62/14/570746214.db2.gz VNKHKUBKOXRRKC-CPNJWEJPSA-N 1 2 366.465 3.463 40 10 FGCBLO COc1cccc(C[N@H+]2[C@@H]3CC[C@H]2Cc2c3cnc3cc(C)nn32)c1O ZINC000072336928 494153875 /nfs/dbraw/zinc/15/38/75/494153875.db2.gz GJZWSDGMISAFKT-GOEBONIOSA-N 1 2 350.422 3.014 40 10 FGCBLO COc1cccc(C[N@@H+]2[C@@H]3CC[C@H]2Cc2c3cnc3cc(C)nn32)c1O ZINC000072336928 494153877 /nfs/dbraw/zinc/15/38/77/494153877.db2.gz GJZWSDGMISAFKT-GOEBONIOSA-N 1 2 350.422 3.014 40 10 FGCBLO CCCCC[NH+]=C(C)C1=C([O-])N(c2ccc(OC)cc2)[NH2+]C1=CC(=O)OC ZINC000017076453 263372224 /nfs/dbraw/zinc/37/22/24/263372224.db2.gz QCORMFVRUFAIQF-RGEXLXHISA-N 1 2 373.453 3.015 40 10 FGCBLO CC[C@@H](c1nnnn1C(C)(C)CC)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057669851 136129763 /nfs/dbraw/zinc/12/97/63/136129763.db2.gz BJYHINAFNZVHGH-SFHVURJKSA-N 1 2 372.517 3.100 40 10 FGCBLO C[NH+]1CCN([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000021673424 494503443 /nfs/dbraw/zinc/50/34/43/494503443.db2.gz ZYJAQXOCWRKZDU-IBGZPJMESA-N 1 2 368.868 3.326 40 10 FGCBLO CN1CC[NH+]([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2O)CC1 ZINC000021673424 494503451 /nfs/dbraw/zinc/50/34/51/494503451.db2.gz ZYJAQXOCWRKZDU-IBGZPJMESA-N 1 2 368.868 3.326 40 10 FGCBLO CCCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1ccccc1O ZINC000261363410 497407354 /nfs/dbraw/zinc/40/73/54/497407354.db2.gz HDAOFGXZNKTPCF-QGZVFWFLSA-O 1 2 367.454 3.317 40 10 FGCBLO O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000044911139 205115014 /nfs/dbraw/zinc/11/50/14/205115014.db2.gz KUQUAPZJUOWCBH-UHFFFAOYSA-N 1 2 360.461 3.462 40 10 FGCBLO CC[C@H](c1nnnn1C(C)(C)CC)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057669854 136129883 /nfs/dbraw/zinc/12/98/83/136129883.db2.gz BJYHINAFNZVHGH-GOSISDBHSA-N 1 2 372.517 3.100 40 10 FGCBLO CCC[C@@H](c1nnnn1C(C)(C)C)[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000057669690 136129775 /nfs/dbraw/zinc/12/97/75/136129775.db2.gz OPNZWLMDQDMNTJ-SFHVURJKSA-N 1 2 372.517 3.100 40 10 FGCBLO CC(C)[C@@H](CO)Nc1nc(Nc2cc(Cl)ccc2O)cc(C2CC2)[nH+]1 ZINC000328969979 210126622 /nfs/dbraw/zinc/12/66/22/210126622.db2.gz DHSTULNOHOYWQR-OAHLLOKOSA-N 1 2 362.861 3.307 40 10 FGCBLO COc1ccc(C[N@@H+]2[C@@H]3CC[C@H]2c2cnc4cc(C)nn4c2C3)c(O)c1 ZINC000072336925 494153863 /nfs/dbraw/zinc/15/38/63/494153863.db2.gz CHURFJISIMWOFF-PBHICJAKSA-N 1 2 350.422 3.014 40 10 FGCBLO COc1ccc(C[N@H+]2[C@@H]3CC[C@H]2c2cnc4cc(C)nn4c2C3)c(O)c1 ZINC000072336925 494153864 /nfs/dbraw/zinc/15/38/64/494153864.db2.gz CHURFJISIMWOFF-PBHICJAKSA-N 1 2 350.422 3.014 40 10 FGCBLO COc1ccc(C[N@H+]2[C@@H]3CC[C@H]2Cc2c3cnc3cc(C)nn32)c(O)c1 ZINC000072336926 494153710 /nfs/dbraw/zinc/15/37/10/494153710.db2.gz CHURFJISIMWOFF-WMLDXEAASA-N 1 2 350.422 3.014 40 10 FGCBLO COc1ccc(C[N@@H+]2[C@@H]3CC[C@H]2Cc2c3cnc3cc(C)nn32)c(O)c1 ZINC000072336926 494153712 /nfs/dbraw/zinc/15/37/12/494153712.db2.gz CHURFJISIMWOFF-WMLDXEAASA-N 1 2 350.422 3.014 40 10 FGCBLO Cc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000408754702 499594778 /nfs/dbraw/zinc/59/47/78/499594778.db2.gz HAEOBCXHFZTOKH-UHFFFAOYSA-N 1 2 368.433 3.380 40 10 FGCBLO COc1ccc2c(c1OC)C[N@H+]1CCc3cc(OC)c(OC)c(O)c3[C@@H]1C2 ZINC000001719514 210367911 /nfs/dbraw/zinc/36/79/11/210367911.db2.gz GSPIMPLJQOCBFY-HNNXBMFYSA-N 1 2 371.433 3.082 40 10 biogenic,in-vitro FGCBLO COc1ccc2c(c1OC)C[N@@H+]1CCc3cc(OC)c(OC)c(O)c3[C@@H]1C2 ZINC000001719514 210367915 /nfs/dbraw/zinc/36/79/15/210367915.db2.gz GSPIMPLJQOCBFY-HNNXBMFYSA-N 1 2 371.433 3.082 40 10 biogenic,in-vitro FGCBLO CC[N@H+](CCCNC(=O)c1cccc(OC)c1OC)c1ccc(OC)cc1 ZINC000225049933 497056590 /nfs/dbraw/zinc/05/65/90/497056590.db2.gz WJIYJYTZUVCXRA-UHFFFAOYSA-N 1 2 372.465 3.359 40 10 FGCBLO CC[N@@H+](CCCNC(=O)c1cccc(OC)c1OC)c1ccc(OC)cc1 ZINC000225049933 497056596 /nfs/dbraw/zinc/05/65/96/497056596.db2.gz WJIYJYTZUVCXRA-UHFFFAOYSA-N 1 2 372.465 3.359 40 10 FGCBLO CC(Nc1[nH+]cccc1C)=C1C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000112114568 495144818 /nfs/dbraw/zinc/14/48/18/495144818.db2.gz ZYZYTRAKACDHSD-VBKFSLOCSA-N 1 2 351.366 3.407 40 10 FGCBLO COc1ccc2c(c1OC)C[N@H+]1CCc3cc(OC)c(OC)c(O)c3[C@H]1C2 ZINC000004963329 493904010 /nfs/dbraw/zinc/90/40/10/493904010.db2.gz GSPIMPLJQOCBFY-OAHLLOKOSA-N 1 2 371.433 3.082 40 10 FGCBLO COc1ccc2c(c1OC)C[N@@H+]1CCc3cc(OC)c(OC)c(O)c3[C@H]1C2 ZINC000004963329 493904012 /nfs/dbraw/zinc/90/40/12/493904012.db2.gz GSPIMPLJQOCBFY-OAHLLOKOSA-N 1 2 371.433 3.082 40 10 FGCBLO