smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CCC(F)(F)F)N1C[C@@H]2CC[C@H]1C[N@@H+](Cc1ccccc1)C2 ZINC000217165883 456031589 /nfs/dbraw/zinc/03/15/89/456031589.db2.gz WXGZOVBTDIYOLE-CVEARBPZSA-N 1 1 340.389 3.452 50 70 EGIAMO CCOc1cc(C[N@@H+]2C[C@H]3CC[C@@H](C2)[C@H]3O)cc(Cl)c1OCC ZINC000217054050 241233058 /nfs/dbraw/zinc/23/30/58/241233058.db2.gz NSKOSMAMLYXILJ-HALDLXJZSA-N 1 1 339.863 3.340 50 70 EGIAMO CC(C)c1[nH+]ccn1[C@H](C)C(=O)NCc1ccc2c(c1)CCCO2 ZINC000218293280 241312728 /nfs/dbraw/zinc/31/27/28/241312728.db2.gz PRHXDCAWKGMIQQ-CQSZACIVSA-N 1 1 327.428 3.209 50 70 EGIAMO CC1=C(CC[N@H+]2CCCn3nc([C@H](O)CO)cc3C2)C(C)(C)CCC1 ZINC000217704562 535238587 /nfs/dbraw/zinc/23/85/87/535238587.db2.gz STIOPZHGCYRLLH-LJQANCHMSA-N 1 1 347.503 3.031 50 70 EGIAMO COc1ccc2[nH]c(C(=O)NC[C@@H]3CCC[N@H+]4CCCC[C@H]34)cc2c1 ZINC000217661966 536960240 /nfs/dbraw/zinc/96/02/40/536960240.db2.gz LGIFLRZBMIUGON-IFXJQAMLSA-N 1 1 341.455 3.171 50 70 biogenic EGIAMO Cc1cc([C@@H]2CCCCN2C(=O)C[N@@H+]2CCc3ccccc3C2)no1 ZINC000218200323 456034630 /nfs/dbraw/zinc/03/46/30/456034630.db2.gz XGFPFBRAHFSFQI-IBGZPJMESA-N 1 1 339.439 3.095 50 70 EGIAMO Cc1cc([C@@H]2CCCCN2C(=O)C[N@H+]2CCc3ccccc3C2)no1 ZINC000218200323 456034634 /nfs/dbraw/zinc/03/46/34/456034634.db2.gz XGFPFBRAHFSFQI-IBGZPJMESA-N 1 1 339.439 3.095 50 70 EGIAMO Cc1csc(CCCNC(=O)[C@@H]2CCC[N@H+]2Cc2ccccc2)n1 ZINC000218621075 241334963 /nfs/dbraw/zinc/33/49/63/241334963.db2.gz AMMSQONTEFPIQI-KRWDZBQOSA-N 1 1 343.496 3.165 50 70 EGIAMO CC[C@H](O)c1cc2n(n1)CCC[N@@H+](CCCOCc1ccccc1)C2 ZINC000218507429 241329218 /nfs/dbraw/zinc/32/92/18/241329218.db2.gz IEPURKDFEUUNBG-FQEVSTJZSA-N 1 1 343.471 3.139 50 70 EGIAMO c1cc([C@H]2CCCO2)sc1C[N@H+]1CCCN(c2ncccn2)CC1 ZINC000217957774 241288221 /nfs/dbraw/zinc/28/82/21/241288221.db2.gz CFUHEGPZWTVXGN-MRXNPFEDSA-N 1 1 344.484 3.102 50 70 EGIAMO CCOc1ccc(CC(=O)NC[C@@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000217863105 241279038 /nfs/dbraw/zinc/27/90/38/241279038.db2.gz YVKNZDBOSHHBDD-PKOBYXMFSA-N 1 1 330.472 3.009 50 70 biogenic EGIAMO CCc1ccc(C(=O)N2CC[NH+](C3Cc4ccccc4C3)CC2)s1 ZINC000218595360 241332651 /nfs/dbraw/zinc/33/26/51/241332651.db2.gz KJUDRLQGNULCMF-UHFFFAOYSA-N 1 1 340.492 3.236 50 70 EGIAMO O=C(C[N@H+]1CC[C@H](c2ccccc2)C1)N1CCC(c2ccncc2)CC1 ZINC000218703057 241338761 /nfs/dbraw/zinc/33/87/61/241338761.db2.gz VXNOGJQCWOBZKC-NRFANRHFSA-N 1 1 349.478 3.277 50 70 EGIAMO O=C(C[NH+]1CCCCCCC1)NCc1nc2ccc(Cl)cc2[nH]1 ZINC000217155392 241239425 /nfs/dbraw/zinc/23/94/25/241239425.db2.gz GTNBCDGNVBNYES-UHFFFAOYSA-N 1 1 334.851 3.099 50 70 EGIAMO CCOc1ccc(C(=O)N2CCCC[C@H]2CCn2cc[nH+]c2C)o1 ZINC000218476997 241326898 /nfs/dbraw/zinc/32/68/98/241326898.db2.gz IZSDROUZAHWVDX-HNNXBMFYSA-N 1 1 331.416 3.268 50 70 EGIAMO CO[C@H]1[C@@H]2CC[C@H]1C[N@H+](Cc1c(-c3ccccc3)nc3ncccn13)C2 ZINC000217847608 241279982 /nfs/dbraw/zinc/27/99/82/241279982.db2.gz KHEUNBRNFQUMNE-YRWFTTLQSA-N 1 1 348.450 3.253 50 70 EGIAMO Cc1[nH+]ccn1CC(=O)N[C@H]1CC2(CCCC2)Oc2ccccc21 ZINC000217087608 241236942 /nfs/dbraw/zinc/23/69/42/241236942.db2.gz PRFXKPHQDGKDNQ-INIZCTEOSA-N 1 1 325.412 3.144 50 70 EGIAMO CC[C@@H](O)c1cc2n(n1)CCC[N@@H+](CCCOCc1ccccc1)C2 ZINC000218507346 241329077 /nfs/dbraw/zinc/32/90/77/241329077.db2.gz IEPURKDFEUUNBG-HXUWFJFHSA-N 1 1 343.471 3.139 50 70 EGIAMO CCc1oc2ccccc2c1C[N@H+]1CCCn2nc(CO)cc2C1 ZINC000217197097 241242233 /nfs/dbraw/zinc/24/22/33/241242233.db2.gz VBCXRPYQDHERHF-UHFFFAOYSA-N 1 1 325.412 3.090 50 70 EGIAMO Cc1nc2cc(CNC(=O)[C@H](C)n3cc[nH+]c3C(C)C)ccc2n1C ZINC000217175003 241237648 /nfs/dbraw/zinc/23/76/48/241237648.db2.gz GKQQHLAFYNIXAO-ZDUSSCGKSA-N 1 1 339.443 3.079 50 70 EGIAMO Cc1cccc(OC(C)(C)C(=O)N(C)C[C@H]2CCCC[N@H+]2C)c1C ZINC000217352565 241244491 /nfs/dbraw/zinc/24/44/91/241244491.db2.gz MBCOYKGCIDNAPT-QGZVFWFLSA-N 1 1 332.488 3.404 50 70 EGIAMO CC(C)OCC1CCN(C(=O)[C@H](c2ccc(F)cc2)[NH+](C)C)CC1 ZINC000217524184 241254502 /nfs/dbraw/zinc/25/45/02/241254502.db2.gz UAGLFDOHJLEYPI-SFHVURJKSA-N 1 1 336.451 3.092 50 70 EGIAMO CC(C)OCC1CCN(C(=O)[C@@H](c2ccc(F)cc2)[NH+](C)C)CC1 ZINC000217524105 241255787 /nfs/dbraw/zinc/25/57/87/241255787.db2.gz UAGLFDOHJLEYPI-GOSISDBHSA-N 1 1 336.451 3.092 50 70 EGIAMO CC(C)c1[nH+]ccn1[C@@H](C)C(=O)NCc1ccc2c(c1)CCCO2 ZINC000218293233 241312825 /nfs/dbraw/zinc/31/28/25/241312825.db2.gz PRHXDCAWKGMIQQ-AWEZNQCLSA-N 1 1 327.428 3.209 50 70 EGIAMO COc1cccc2[nH]c(C(=O)NC[C@@H]3CCC[N@H+]4CCCC[C@H]34)cc21 ZINC000217660893 536924811 /nfs/dbraw/zinc/92/48/11/536924811.db2.gz BJBIPMBBRIDQLP-KBXCAEBGSA-N 1 1 341.455 3.171 50 70 biogenic EGIAMO O=C(NC[C@@H]1CCC[N@H+]2CCCC[C@H]12)c1cc2cc(F)ccc2[nH]1 ZINC000217632228 241264435 /nfs/dbraw/zinc/26/44/35/241264435.db2.gz JUESXFCYHGMJLU-SCLBCKFNSA-N 1 1 329.419 3.301 50 70 biogenic EGIAMO Cc1cc(C(=O)NC[C@@H](c2cccnc2)[NH+]2CCCCC2)cc(C)n1 ZINC000217355198 241245421 /nfs/dbraw/zinc/24/54/21/241245421.db2.gz LSFBULOYKXKRFJ-IBGZPJMESA-N 1 1 338.455 3.050 50 70 EGIAMO CC(C)C[N@H+]1CC[C@@H](CN(C)C(=O)Cc2ccc(O)c(Cl)c2)C1 ZINC000217195421 535127534 /nfs/dbraw/zinc/12/75/34/535127534.db2.gz ZIKQHDVYXJHTMK-HNNXBMFYSA-N 1 1 338.879 3.024 50 70 EGIAMO O=C(C[N@H+]1CC[C@@H](c2ccccc2)C1)N1CCC(c2ccncc2)CC1 ZINC000218702973 547240078 /nfs/dbraw/zinc/24/00/78/547240078.db2.gz VXNOGJQCWOBZKC-OAQYLSRUSA-N 1 1 349.478 3.277 50 70 EGIAMO CC1=C(CC[N@H+]2CCCn3nc([C@@H](O)CO)cc3C2)C(C)(C)CCC1 ZINC000217704470 535239235 /nfs/dbraw/zinc/23/92/35/535239235.db2.gz STIOPZHGCYRLLH-IBGZPJMESA-N 1 1 347.503 3.031 50 70 EGIAMO Cc1cccc(OC(C)(C)C(=O)N(C)C[C@@H]2CCCC[N@H+]2C)c1C ZINC000217352493 241244931 /nfs/dbraw/zinc/24/49/31/241244931.db2.gz MBCOYKGCIDNAPT-KRWDZBQOSA-N 1 1 332.488 3.404 50 70 EGIAMO Cc1ccc(C2(C(=O)N[C@@H]3CCC[N@H+](Cc4cccnc4)C3)CC2)cc1 ZINC000218730579 241342385 /nfs/dbraw/zinc/34/23/85/241342385.db2.gz XMDPIQNEWWCOIL-HXUWFJFHSA-N 1 1 349.478 3.202 50 70 EGIAMO Cc1ccc(C2(C(=O)N[C@@H]3CCC[N@@H+](Cc4cccnc4)C3)CC2)cc1 ZINC000218730579 241342391 /nfs/dbraw/zinc/34/23/91/241342391.db2.gz XMDPIQNEWWCOIL-HXUWFJFHSA-N 1 1 349.478 3.202 50 70 EGIAMO CCOc1ccc(C(=O)N2CCCC[C@@H]2CCn2cc[nH+]c2C)o1 ZINC000218476929 241326194 /nfs/dbraw/zinc/32/61/94/241326194.db2.gz IZSDROUZAHWVDX-OAHLLOKOSA-N 1 1 331.416 3.268 50 70 EGIAMO Cc1[nH+]ccn1CC(=O)N[C@@H]1CC2(CCCC2)Oc2ccccc21 ZINC000217087584 274860315 /nfs/dbraw/zinc/86/03/15/274860315.db2.gz PRFXKPHQDGKDNQ-MRXNPFEDSA-N 1 1 325.412 3.144 50 70 EGIAMO COc1cc(C[N@@H+]2C[C@H]3CC[C@@H](C2)[C@H]3O)ccc1OCC=C(C)C ZINC000217870146 241282115 /nfs/dbraw/zinc/28/21/15/241282115.db2.gz KKUAHCYTEFHOGM-YRWFTTLQSA-N 1 1 331.456 3.243 50 70 EGIAMO Cc1cc([C@H]2CCCCN2C(=O)C[N@@H+]2CCc3ccccc3C2)no1 ZINC000218200392 456034723 /nfs/dbraw/zinc/03/47/23/456034723.db2.gz XGFPFBRAHFSFQI-LJQANCHMSA-N 1 1 339.439 3.095 50 70 EGIAMO Cc1cc([C@H]2CCCCN2C(=O)C[N@H+]2CCc3ccccc3C2)no1 ZINC000218200392 456034726 /nfs/dbraw/zinc/03/47/26/456034726.db2.gz XGFPFBRAHFSFQI-LJQANCHMSA-N 1 1 339.439 3.095 50 70 EGIAMO CCN(CC)Cc1cc(C(=O)NCC2([NH+](C)C)CCCCC2)c(C)o1 ZINC000218587009 535599041 /nfs/dbraw/zinc/59/90/41/535599041.db2.gz KFRSBYSXOVEAQZ-UHFFFAOYSA-N 1 1 349.519 3.424 50 70 EGIAMO CCCCc1ccc(-n2cc(CN3CC[N@@H+](C)[C@@H](C)C3)cn2)cc1 ZINC000217595523 535081982 /nfs/dbraw/zinc/08/19/82/535081982.db2.gz MKHZDSPWPATOLK-KRWDZBQOSA-N 1 1 326.488 3.351 50 70 EGIAMO CCN(CC)C[C@H]1CCC[N@@H+]1Cc1cc(C)ccc1-n1cccn1 ZINC000218606493 279134446 /nfs/dbraw/zinc/13/44/46/279134446.db2.gz UTXPLGXTCZZZPN-LJQANCHMSA-N 1 1 326.488 3.487 50 70 EGIAMO CCN(CC)C[C@H]1CCC[N@H+]1Cc1cc(C)ccc1-n1cccn1 ZINC000218606493 279134448 /nfs/dbraw/zinc/13/44/48/279134448.db2.gz UTXPLGXTCZZZPN-LJQANCHMSA-N 1 1 326.488 3.487 50 70 EGIAMO Cc1cc(C(=O)NC[C@H](c2cccnc2)[NH+]2CCCCC2)cc(C)n1 ZINC000217355274 280350111 /nfs/dbraw/zinc/35/01/11/280350111.db2.gz LSFBULOYKXKRFJ-LJQANCHMSA-N 1 1 338.455 3.050 50 70 EGIAMO O=C(NC[C@@H]1CCC[N@H+]2CCCC[C@H]12)c1cc(-c2ccsc2)n[nH]1 ZINC000217673443 241266832 /nfs/dbraw/zinc/26/68/32/241266832.db2.gz CYIZOHSICLGTIL-SUMWQHHRSA-N 1 1 344.484 3.133 50 70 biogenic EGIAMO Cc1cc(Cl)cc2c(N3CCCn4nc(CO)cc4C3)cc[nH+]c12 ZINC000217206398 241242201 /nfs/dbraw/zinc/24/22/01/241242201.db2.gz AMQIUTQUZNNBEQ-UHFFFAOYSA-N 1 1 342.830 3.296 50 70 EGIAMO Cc1ccc(C2(C(=O)N[C@H]3CCC[N@H+](Cc4cccnc4)C3)CC2)cc1 ZINC000218730649 241342107 /nfs/dbraw/zinc/34/21/07/241342107.db2.gz XMDPIQNEWWCOIL-FQEVSTJZSA-N 1 1 349.478 3.202 50 70 EGIAMO Cc1ccc(C2(C(=O)N[C@H]3CCC[N@@H+](Cc4cccnc4)C3)CC2)cc1 ZINC000218730649 241342113 /nfs/dbraw/zinc/34/21/13/241342113.db2.gz XMDPIQNEWWCOIL-FQEVSTJZSA-N 1 1 349.478 3.202 50 70 EGIAMO CC1CCC2(CC1)[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]1[C@@H]1CCC[N@H+]12 ZINC000217686259 456033363 /nfs/dbraw/zinc/03/33/63/456033363.db2.gz CFLFEHOWXPFODO-BGZZBSKSSA-N 1 1 338.451 3.219 50 70 EGIAMO Cc1nc2cc(CNC(=O)[C@@H](c3cccc(C)c3)[NH+](C)C)ccc2[nH]1 ZINC000217666808 241268059 /nfs/dbraw/zinc/26/80/59/241268059.db2.gz VIUAGJZIVOMGTD-LJQANCHMSA-N 1 1 336.439 3.099 50 70 EGIAMO CC(C)C[N@H+]1CC[C@H](CN(C)C(=O)Cc2ccc(O)c(Cl)c2)C1 ZINC000217195433 535134912 /nfs/dbraw/zinc/13/49/12/535134912.db2.gz ZIKQHDVYXJHTMK-OAHLLOKOSA-N 1 1 338.879 3.024 50 70 EGIAMO COc1ccc2cc(C(=O)NC[C@@H]3CCC[N@H+]4CCCC[C@H]34)[nH]c2c1 ZINC000217654033 241266306 /nfs/dbraw/zinc/26/63/06/241266306.db2.gz XJUXCVHKXDXMQX-HNAYVOBHSA-N 1 1 341.455 3.171 50 70 biogenic EGIAMO c1cc([C@H]2CCCCO2)oc1C[N@H+]1CCCN(c2ncccn2)CC1 ZINC000217209480 241240873 /nfs/dbraw/zinc/24/08/73/241240873.db2.gz LTQIHCYCYVKBPB-QGZVFWFLSA-N 1 1 342.443 3.024 50 70 EGIAMO C[C@@H]1CCC[C@H](C)[N@@H+]1CC(=O)NCCc1nc2cc(Cl)ccc2[nH]1 ZINC000217715476 241271351 /nfs/dbraw/zinc/27/13/51/241271351.db2.gz IGGKTAYHBLQBFX-BETUJISGSA-N 1 1 348.878 3.138 50 70 EGIAMO C[C@@H]1CCC[C@H](C)[N@H+]1CC(=O)NCCc1nc2ccc(Cl)cc2[nH]1 ZINC000217715476 241271359 /nfs/dbraw/zinc/27/13/59/241271359.db2.gz IGGKTAYHBLQBFX-BETUJISGSA-N 1 1 348.878 3.138 50 70 EGIAMO C[C@@H]1CCC[C@H](C)[N@@H+]1CC(=O)NCCc1nc2ccc(Cl)cc2[nH]1 ZINC000217715476 241271363 /nfs/dbraw/zinc/27/13/63/241271363.db2.gz IGGKTAYHBLQBFX-BETUJISGSA-N 1 1 348.878 3.138 50 70 EGIAMO CCN(CC)C[C@@H]1CCC[N@@H+]1Cc1cc(C)ccc1-n1cccn1 ZINC000218606402 547240261 /nfs/dbraw/zinc/24/02/61/547240261.db2.gz UTXPLGXTCZZZPN-IBGZPJMESA-N 1 1 326.488 3.487 50 70 EGIAMO CCN(CC)C[C@@H]1CCC[N@H+]1Cc1cc(C)ccc1-n1cccn1 ZINC000218606402 547240267 /nfs/dbraw/zinc/24/02/67/547240267.db2.gz UTXPLGXTCZZZPN-IBGZPJMESA-N 1 1 326.488 3.487 50 70 EGIAMO OCc1cc2n(n1)CCC[N@@H+](CC(c1ccccc1)c1ccccc1)C2 ZINC000217511287 241255644 /nfs/dbraw/zinc/25/56/44/241255644.db2.gz FLYIJZZZXMNONT-UHFFFAOYSA-N 1 1 347.462 3.413 50 70 EGIAMO Cc1nc2cc(CNC(=O)[C@@H](C)n3cc[nH+]c3C(C)C)ccc2n1C ZINC000217174997 241239251 /nfs/dbraw/zinc/23/92/51/241239251.db2.gz GKQQHLAFYNIXAO-CYBMUJFWSA-N 1 1 339.443 3.079 50 70 EGIAMO Cc1nc2cc(CNC(=O)[C@H](c3cccc(C)c3)[NH+](C)C)ccc2[nH]1 ZINC000217666902 241267791 /nfs/dbraw/zinc/26/77/91/241267791.db2.gz VIUAGJZIVOMGTD-IBGZPJMESA-N 1 1 336.439 3.099 50 70 EGIAMO Cc1ccc(Sc2ccc(CN3CC[N@H+](C)[C@@H](CCO)C3)o2)cc1 ZINC000217024250 241232505 /nfs/dbraw/zinc/23/25/05/241232505.db2.gz DJCNHMKFCNJBEN-INIZCTEOSA-N 1 1 346.496 3.238 50 70 EGIAMO