smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccnc1CN1CCCC[C@@H]1c1ccc(C[NH+](C)C)cc1 ZINC000072173876 191069293 /nfs/dbraw/zinc/06/92/93/191069293.db2.gz JFOFKHPWNLWPAM-OAQYLSRUSA-N 1 3 323.484 4.179 50 0 DIAAHO C[C@@H](N[C@H](C)[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000508699458 340250952 /nfs/dbraw/zinc/25/09/52/340250952.db2.gz RESUTTWFXRXMTK-DBXWQHBBSA-N 1 3 308.469 4.248 50 0 DIAAHO C[C@@H](N[C@H](C)[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000508699458 340250953 /nfs/dbraw/zinc/25/09/53/340250953.db2.gz RESUTTWFXRXMTK-DBXWQHBBSA-N 1 3 308.469 4.248 50 0 DIAAHO C[C@@H](N[C@@H](C)[C@@H]1CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000508699460 340251003 /nfs/dbraw/zinc/25/10/03/340251003.db2.gz RESUTTWFXRXMTK-LVCYWYKZSA-N 1 3 308.469 4.248 50 0 DIAAHO C[C@@H](N[C@@H](C)[C@@H]1CC[N@@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000508699460 340251004 /nfs/dbraw/zinc/25/10/04/340251004.db2.gz RESUTTWFXRXMTK-LVCYWYKZSA-N 1 3 308.469 4.248 50 0 DIAAHO C[C@@H](NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(F)cc1 ZINC000000214732 563230969 /nfs/dbraw/zinc/23/09/69/563230969.db2.gz IHTGWHKQERQFGX-MRXNPFEDSA-N 1 3 312.432 4.141 50 0 DIAAHO CC(C)=CC[N@@H+](C)C[C@@H]1CCCN(CCc2ccccc2C)C1 ZINC000011934221 563603091 /nfs/dbraw/zinc/60/30/91/563603091.db2.gz HHWFRDNICCRSEG-FQEVSTJZSA-N 1 3 314.517 4.148 50 0 DIAAHO CC(C)=CC[N@H+](C)C[C@@H]1CCCN(CCc2ccccc2C)C1 ZINC000011934221 563603093 /nfs/dbraw/zinc/60/30/93/563603093.db2.gz HHWFRDNICCRSEG-FQEVSTJZSA-N 1 3 314.517 4.148 50 0 DIAAHO COc1ccc([C@H](C)[C@H](C)[NH2+]C2CC(C)(C)NC(C)(C)C2)cc1 ZINC000097016417 185397560 /nfs/dbraw/zinc/39/75/60/185397560.db2.gz BJXOPMOBERCBCH-CABCVRRESA-N 1 3 318.505 4.086 50 0 DIAAHO COc1ccc([C@@H](C)[C@H](C)[NH2+]C2CC(C)(C)NC(C)(C)C2)cc1 ZINC000097016419 185397650 /nfs/dbraw/zinc/39/76/50/185397650.db2.gz BJXOPMOBERCBCH-GJZGRUSLSA-N 1 3 318.505 4.086 50 0 DIAAHO C[C@@H](N[C@H](C)[C@H]1CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000508699461 340251059 /nfs/dbraw/zinc/25/10/59/340251059.db2.gz RESUTTWFXRXMTK-OPYAIIAOSA-N 1 3 308.469 4.248 50 0 DIAAHO C[C@@H](N[C@H](C)[C@H]1CC[N@@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000508699461 340251060 /nfs/dbraw/zinc/25/10/60/340251060.db2.gz RESUTTWFXRXMTK-OPYAIIAOSA-N 1 3 308.469 4.248 50 0 DIAAHO CSc1cccc(CN(C)C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)c1 ZINC000077355167 563509465 /nfs/dbraw/zinc/50/94/65/563509465.db2.gz BLCGSIHLVVQCGW-PKOBYXMFSA-N 1 3 318.530 4.105 50 0 DIAAHO CSc1cccc(CN(C)C[C@@H]2CCC[N@H+]3CCCC[C@H]23)c1 ZINC000077355167 563509466 /nfs/dbraw/zinc/50/94/66/563509466.db2.gz BLCGSIHLVVQCGW-PKOBYXMFSA-N 1 3 318.530 4.105 50 0 DIAAHO CCN(CC)CCC[NH2+][C@@H](Cc1ccccc1)c1ccccc1 ZINC000001665695 563633850 /nfs/dbraw/zinc/63/38/50/563633850.db2.gz MQOFTYLTYOIKJL-NRFANRHFSA-N 1 3 310.485 4.292 50 0 DIAAHO CCn1c(C=C2C=C(N3CCCCC3)CCC2)[o+]c2ccccc21 ZINC000685944322 563775147 /nfs/dbraw/zinc/77/51/47/563775147.db2.gz KBSHFTHSMONCTR-UHFFFAOYSA-N 1 3 323.460 4.494 50 0 DIAAHO Cc1cccc(CN2CCCC[C@@H]2c2ccc(C[NH+](C)C)cc2)n1 ZINC000072433199 191164736 /nfs/dbraw/zinc/16/47/36/191164736.db2.gz AHVYQMXOLQTRBV-OAQYLSRUSA-N 1 3 323.484 4.179 50 0 DIAAHO CC(C)[N@H+](C)Cc1cccc(CN[C@@H](C)c2cccc(O)c2)c1 ZINC000194871526 201304364 /nfs/dbraw/zinc/30/43/64/201304364.db2.gz CAKURFBZERXJNR-INIZCTEOSA-N 1 3 312.457 4.083 50 0 DIAAHO CC(C)[N@@H+](C)Cc1cccc(CN[C@@H](C)c2cccc(O)c2)c1 ZINC000194871526 201304367 /nfs/dbraw/zinc/30/43/67/201304367.db2.gz CAKURFBZERXJNR-INIZCTEOSA-N 1 3 312.457 4.083 50 0 DIAAHO C[NH+](C)Cc1ccc([C@@H]2CCCCN2CCC(F)(F)F)cc1 ZINC000067803472 563491364 /nfs/dbraw/zinc/49/13/64/563491364.db2.gz KLWRLSUUVOXUDS-INIZCTEOSA-N 1 3 314.395 4.228 50 0 DIAAHO Cc1cc(NC[C@@H](c2cccs2)N(C)C)c2ccccc2[nH+]1 ZINC000089583132 563891231 /nfs/dbraw/zinc/89/12/31/563891231.db2.gz FDFUWNDKEQDKRQ-KRWDZBQOSA-N 1 3 311.454 4.320 50 0 DIAAHO Cc1ccc(CN2CCCC[C@H]2c2ccc(C[NH+](C)C)cc2)o1 ZINC000072421049 191158945 /nfs/dbraw/zinc/15/89/45/191158945.db2.gz AQNKDZSLMKDBHP-FQEVSTJZSA-N 1 3 312.457 4.377 50 0 DIAAHO Cc1sc(C)c(C[NH+]2CCCCC2)c1CN1CCCCC1 ZINC000004360916 181102595 /nfs/dbraw/zinc/10/25/95/181102595.db2.gz REVZUNXTTRAVSR-UHFFFAOYSA-N 1 3 306.519 4.337 50 0 DIAAHO Cc1cccc(C[NH+]2CCC(N(C)Cc3ccccc3)CC2)c1 ZINC000004351159 181101074 /nfs/dbraw/zinc/10/10/74/181101074.db2.gz IOBQRLGTNWEFBX-UHFFFAOYSA-N 1 3 308.469 4.091 50 0 DIAAHO CC(C)[NH2+]C1CCN(CC2CCC(c3ccccc3)CC2)CC1 ZINC000225450728 563755150 /nfs/dbraw/zinc/75/51/50/563755150.db2.gz XXPMOMPRNVOPLO-UHFFFAOYSA-N 1 3 314.517 4.423 50 0 DIAAHO Clc1ccsc1CNCCCC[NH+]1CCCCCC1 ZINC000952988651 1051125445 /nfs/dbraw/zinc/12/54/45/1051125445.db2.gz TWKLMHJOIZUIAF-UHFFFAOYSA-N 1 3 300.899 4.147 50 0 DIAAHO CCN(CC)CCC[NH2+][C@H](Cc1ccccc1)c1ccccc1 ZINC000071788873 563458943 /nfs/dbraw/zinc/45/89/43/563458943.db2.gz MQOFTYLTYOIKJL-OAQYLSRUSA-N 1 3 310.485 4.292 50 0 DIAAHO Clc1cccc2c1CC[C@H]2N1CCC(C[NH+]2CCCC2)CC1 ZINC000084445439 563826991 /nfs/dbraw/zinc/82/69/91/563826991.db2.gz HCXWYJOXDGVDOW-LJQANCHMSA-N 1 3 318.892 4.135 50 0 DIAAHO Cc1cc(NCCC[N@@H+](C)Cc2ccccc2)c2ccccc2n1 ZINC000089583174 563891218 /nfs/dbraw/zinc/89/12/18/563891218.db2.gz SQOHREKOTDTFJB-UHFFFAOYSA-N 1 3 319.452 4.477 50 0 DIAAHO Cc1cc(NCCC[N@H+](C)Cc2ccccc2)c2ccccc2n1 ZINC000089583174 563891221 /nfs/dbraw/zinc/89/12/21/563891221.db2.gz SQOHREKOTDTFJB-UHFFFAOYSA-N 1 3 319.452 4.477 50 0 DIAAHO CCC[NH+]1CCC(N[C@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000004022480 1042960415 /nfs/dbraw/zinc/96/04/15/1042960415.db2.gz BZKIIZKQINTBGD-JOCHJYFZSA-N 1 3 322.496 4.434 50 0 DIAAHO COc1ccc([C@@H](C)[C@@H](C)[NH2+]C2CC(C)(C)NC(C)(C)C2)cc1 ZINC000097016415 185397635 /nfs/dbraw/zinc/39/76/35/185397635.db2.gz BJXOPMOBERCBCH-LSDHHAIUSA-N 1 3 318.505 4.086 50 0 DIAAHO Cc1cccc(CN2CCCC[C@H]2c2ccc(C[NH+](C)C)cc2)n1 ZINC000072433200 191164992 /nfs/dbraw/zinc/16/49/92/191164992.db2.gz AHVYQMXOLQTRBV-NRFANRHFSA-N 1 3 323.484 4.179 50 0 DIAAHO CCC[NH+]1CCC(N[C@@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000004022479 1042959469 /nfs/dbraw/zinc/95/94/69/1042959469.db2.gz BZKIIZKQINTBGD-QFIPXVFZSA-N 1 3 322.496 4.434 50 0 DIAAHO CC(C)=CC[N@@H+](C)C[C@H]1CCCN(CCc2ccccc2C)C1 ZINC000011934222 563602745 /nfs/dbraw/zinc/60/27/45/563602745.db2.gz HHWFRDNICCRSEG-HXUWFJFHSA-N 1 3 314.517 4.148 50 0 DIAAHO CC(C)=CC[N@H+](C)C[C@H]1CCCN(CCc2ccccc2C)C1 ZINC000011934222 563602748 /nfs/dbraw/zinc/60/27/48/563602748.db2.gz HHWFRDNICCRSEG-HXUWFJFHSA-N 1 3 314.517 4.148 50 0 DIAAHO C[NH+](C)Cc1ccc([C@H]2CCCCN2Cc2cccc(O)c2)cc1 ZINC000072406926 191153049 /nfs/dbraw/zinc/15/30/49/191153049.db2.gz RTDRSEOAGVNTMZ-OAQYLSRUSA-N 1 3 324.468 4.181 50 0 DIAAHO Cc1cc(C)c(CNCc2ccc(C[NH+]3CCCC3)cc2)c(C)c1 ZINC000061557015 184174469 /nfs/dbraw/zinc/17/44/69/184174469.db2.gz QSDJJYQYBUGKRH-UHFFFAOYSA-N 1 3 322.496 4.497 50 0 DIAAHO c1ccc(C2CCC(N3CCC([NH+]4CCCC4)CC3)CC2)cc1 ZINC000001154964 563278380 /nfs/dbraw/zinc/27/83/80/563278380.db2.gz BSMJIPCDIZCBHQ-UHFFFAOYSA-N 1 3 312.501 4.273 50 0 DIAAHO c1ccc(C2CCC([NH+]3CCC(N4CCCC4)CC3)CC2)cc1 ZINC000001154964 563278384 /nfs/dbraw/zinc/27/83/84/563278384.db2.gz BSMJIPCDIZCBHQ-UHFFFAOYSA-N 1 3 312.501 4.273 50 0 DIAAHO Cc1ccc(CN2CCC(C[N@@H+](C)C[C@@H]3CC=CCC3)CC2)o1 ZINC000012431466 1057161659 /nfs/dbraw/zinc/16/16/59/1057161659.db2.gz HAWGHCYCOPJOJV-GOSISDBHSA-N 1 3 316.489 4.088 50 0 DIAAHO Cc1ccc(CN2CCC(C[N@H+](C)C[C@@H]3CC=CCC3)CC2)o1 ZINC000012431466 1057161667 /nfs/dbraw/zinc/16/16/67/1057161667.db2.gz HAWGHCYCOPJOJV-GOSISDBHSA-N 1 3 316.489 4.088 50 0 DIAAHO COc1ccc([C@H](C)[C@@H](C)[NH2+]C2CC(C)(C)NC(C)(C)C2)cc1 ZINC000097016412 185397655 /nfs/dbraw/zinc/39/76/55/185397655.db2.gz BJXOPMOBERCBCH-HUUCEWRRSA-N 1 3 318.505 4.086 50 0 DIAAHO Cc1cc(NC[C@H](c2cccs2)N(C)C)c2ccccc2[nH+]1 ZINC000089583135 563891144 /nfs/dbraw/zinc/89/11/44/563891144.db2.gz FDFUWNDKEQDKRQ-QGZVFWFLSA-N 1 3 311.454 4.320 50 0 DIAAHO Cc1cc(NCCN2CCc3ccccc3C2)c2ccccc2[nH+]1 ZINC000089583198 563891161 /nfs/dbraw/zinc/89/11/61/563891161.db2.gz BRBWXUAIOZWEKF-UHFFFAOYSA-N 1 3 317.436 4.013 50 0 DIAAHO C[NH+](C)Cc1ccc(CNCc2ccccc2C(F)(F)F)cc1 ZINC000007736222 563918617 /nfs/dbraw/zinc/91/86/17/563918617.db2.gz HKVAWKYJFBGGDD-UHFFFAOYSA-N 1 3 322.374 4.057 50 0 DIAAHO C[NH+](C)Cc1ccc([C@H]2CCCCN2Cc2ccc(O)cc2)cc1 ZINC000072408401 257270805 /nfs/dbraw/zinc/27/08/05/257270805.db2.gz PCSAYOBVMBNGEM-OAQYLSRUSA-N 1 3 324.468 4.181 50 0 DIAAHO Cc1cc(NC[C@@H](c2ccccc2)[NH+](C)C)c2ccccc2n1 ZINC000089583122 563891241 /nfs/dbraw/zinc/89/12/41/563891241.db2.gz LJMUFVBIHUNYPX-FQEVSTJZSA-N 1 3 305.425 4.258 50 0 DIAAHO C[NH2+]C[C@@H]1CCCN(Cc2cccc3c4ccccc4oc32)C1 ZINC000823954614 1050187861 /nfs/dbraw/zinc/18/78/61/1050187861.db2.gz DVJOEFDIMSHAII-HNNXBMFYSA-N 1 3 308.425 4.017 50 0 DIAAHO Cc1ccc(CN2CCC(C[N@@H+](C)C[C@H]3CC=CCC3)CC2)o1 ZINC000012431465 1057161584 /nfs/dbraw/zinc/16/15/84/1057161584.db2.gz HAWGHCYCOPJOJV-SFHVURJKSA-N 1 3 316.489 4.088 50 0 DIAAHO Cc1ccc(CN2CCC(C[N@H+](C)C[C@H]3CC=CCC3)CC2)o1 ZINC000012431465 1057161586 /nfs/dbraw/zinc/16/15/86/1057161586.db2.gz HAWGHCYCOPJOJV-SFHVURJKSA-N 1 3 316.489 4.088 50 0 DIAAHO Cc1ccc(C)c2c1CCC[C@@H]2[NH+]1CCC(N2CCCC2)CC1 ZINC000095453388 185369458 /nfs/dbraw/zinc/36/94/58/185369458.db2.gz WGFCMUNGVPPUDF-FQEVSTJZSA-N 1 3 312.501 4.241 50 0 DIAAHO Cc1ccc(CN2CCCC[C@@H]2c2ccc(C[NH+](C)C)cc2)o1 ZINC000072421048 191158300 /nfs/dbraw/zinc/15/83/00/191158300.db2.gz AQNKDZSLMKDBHP-HXUWFJFHSA-N 1 3 312.457 4.377 50 0 DIAAHO CCN(CC)Cc1cc(C[NH+](CC)CC)ccc1OC(C)C ZINC000022171000 1036793172 /nfs/dbraw/zinc/79/31/72/1036793172.db2.gz OQZZVTFRJBECDS-UHFFFAOYSA-N 1 3 306.494 4.157 50 0 DIAAHO C[NH2+]C[C@H]1CCCN(Cc2cccc3c4ccccc4oc32)C1 ZINC000823954615 1050189429 /nfs/dbraw/zinc/18/94/29/1050189429.db2.gz DVJOEFDIMSHAII-OAHLLOKOSA-N 1 3 308.425 4.017 50 0 DIAAHO Cc1ccc(C)c2c1CCC[C@H]2[NH+]1CCC(N2CCCC2)CC1 ZINC000095453389 185369461 /nfs/dbraw/zinc/36/94/61/185369461.db2.gz WGFCMUNGVPPUDF-HXUWFJFHSA-N 1 3 312.501 4.241 50 0 DIAAHO CC(C)CC[N@H+](C)CC1CCN(CCc2cccc(F)c2)CC1 ZINC000012203683 563364784 /nfs/dbraw/zinc/36/47/84/563364784.db2.gz OPTKEIJZLVMMLW-UHFFFAOYSA-N 1 3 320.496 4.058 50 0 DIAAHO CC(C)CC[N@@H+](C)CC1CCN(CCc2cccc(F)c2)CC1 ZINC000012203683 563364787 /nfs/dbraw/zinc/36/47/87/563364787.db2.gz OPTKEIJZLVMMLW-UHFFFAOYSA-N 1 3 320.496 4.058 50 0 DIAAHO C[NH+](C)Cc1ccc([C@@H]2CCCCN2Cc2cccc(O)c2)cc1 ZINC000072406925 191152896 /nfs/dbraw/zinc/15/28/96/191152896.db2.gz RTDRSEOAGVNTMZ-NRFANRHFSA-N 1 3 324.468 4.181 50 0 DIAAHO C[NH+](C)Cc1ccc([C@@H]2CCCCN2Cc2ccc(O)cc2)cc1 ZINC000072408400 257270735 /nfs/dbraw/zinc/27/07/35/257270735.db2.gz PCSAYOBVMBNGEM-NRFANRHFSA-N 1 3 324.468 4.181 50 0 DIAAHO C[C@@H](c1ccc(CN(Cc2cccc(O)c2)C2CC2)cc1)[NH+](C)C ZINC000215361671 563705794 /nfs/dbraw/zinc/70/57/94/563705794.db2.gz JDKPIQYEAFZGAH-INIZCTEOSA-N 1 3 324.468 4.179 50 0 DIAAHO Cc1cc(NC[C@H](c2ccccc2)[NH+](C)C)c2ccccc2n1 ZINC000089583125 563891267 /nfs/dbraw/zinc/89/12/67/563891267.db2.gz LJMUFVBIHUNYPX-HXUWFJFHSA-N 1 3 305.425 4.258 50 0 DIAAHO C[C@@]12CNC[C@@](C)(C[N@@H+](C(c3ccccc3)c3ccccc3)C1)C2 ZINC000002273643 563921196 /nfs/dbraw/zinc/92/11/96/563921196.db2.gz SJMBNLLHJPEHNV-SZPZYZBQSA-N 1 3 320.480 4.098 50 0 DIAAHO C[C@@]12CNC[C@@](C)(C[N@H+](C(c3ccccc3)c3ccccc3)C1)C2 ZINC000002273643 563921197 /nfs/dbraw/zinc/92/11/97/563921197.db2.gz SJMBNLLHJPEHNV-SZPZYZBQSA-N 1 3 320.480 4.098 50 0 DIAAHO C[NH+](C)Cc1ccc([C@H]2CCCCN2CCC(F)(F)F)cc1 ZINC000067803473 190722839 /nfs/dbraw/zinc/72/28/39/190722839.db2.gz KLWRLSUUVOXUDS-MRXNPFEDSA-N 1 3 314.395 4.228 50 0 DIAAHO C[C@@H](N[C@@H](C)[C@H]1CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000508699459 340250985 /nfs/dbraw/zinc/25/09/85/340250985.db2.gz RESUTTWFXRXMTK-LQWHRVPQSA-N 1 3 308.469 4.248 50 0 DIAAHO C[C@@H](N[C@@H](C)[C@H]1CC[N@@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000508699459 340250986 /nfs/dbraw/zinc/25/09/86/340250986.db2.gz RESUTTWFXRXMTK-LQWHRVPQSA-N 1 3 308.469 4.248 50 0 DIAAHO C[C@H](c1ccc(CN(Cc2cccc(O)c2)C2CC2)cc1)[NH+](C)C ZINC000215361712 563705869 /nfs/dbraw/zinc/70/58/69/563705869.db2.gz JDKPIQYEAFZGAH-MRXNPFEDSA-N 1 3 324.468 4.179 50 0 DIAAHO Cc1cccnc1CN1CCCC[C@H]1c1ccc(C[NH+](C)C)cc1 ZINC000072173877 191070187 /nfs/dbraw/zinc/07/01/87/191070187.db2.gz JFOFKHPWNLWPAM-NRFANRHFSA-N 1 3 323.484 4.179 50 0 DIAAHO CC(C)[N@H+](C)Cc1cccc(CN[C@H](C)c2cccc(O)c2)c1 ZINC000194871542 201303689 /nfs/dbraw/zinc/30/36/89/201303689.db2.gz CAKURFBZERXJNR-MRXNPFEDSA-N 1 3 312.457 4.083 50 0 DIAAHO CC(C)[N@@H+](C)Cc1cccc(CN[C@H](C)c2cccc(O)c2)c1 ZINC000194871542 201303693 /nfs/dbraw/zinc/30/36/93/201303693.db2.gz CAKURFBZERXJNR-MRXNPFEDSA-N 1 3 312.457 4.083 50 0 DIAAHO C[C@H](NC1CC[NH+](Cc2ccccc2)CC1)c1ccc(F)cc1 ZINC000000214727 563230852 /nfs/dbraw/zinc/23/08/52/563230852.db2.gz IHTGWHKQERQFGX-INIZCTEOSA-N 1 3 312.432 4.141 50 0 DIAAHO Clc1cccc2c1CC[C@@H]2N1CCC(C[NH+]2CCCC2)CC1 ZINC000084445435 563826841 /nfs/dbraw/zinc/82/68/41/563826841.db2.gz HCXWYJOXDGVDOW-IBGZPJMESA-N 1 3 318.892 4.135 50 0 DIAAHO