smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)CC[C@H](C)N[C@@H]1C[C@H]([NH3+])c2ccccc21 ZINC000131926489 358701418 /nfs/dbraw/zinc/70/14/18/358701418.db2.gz KSCDJGWRTKJQPK-VBNZEHGJSA-N 1 3 246.398 3.546 20 0 BHADHO CC(C)CC[C@H](C)N[C@H]1C[C@H]([NH3+])c2ccccc21 ZINC000131926904 358701308 /nfs/dbraw/zinc/70/13/08/358701308.db2.gz KSCDJGWRTKJQPK-RCBQFDQVSA-N 1 3 246.398 3.546 20 0 BHADHO CCCCC[C@H](C)N[C@@H]1C[C@H]([NH3+])c2ccccc21 ZINC000131979686 591682679 /nfs/dbraw/zinc/68/26/79/591682679.db2.gz KYFAMNFHXROHIB-VBNZEHGJSA-N 1 3 246.398 3.690 20 0 BHADHO CCCCC[C@H](C)N[C@H]1C[C@H]([NH3+])c2ccccc21 ZINC000131980115 591681991 /nfs/dbraw/zinc/68/19/91/591681991.db2.gz KYFAMNFHXROHIB-RCBQFDQVSA-N 1 3 246.398 3.690 20 0 BHADHO CC[C@H](C)C[C@H](C)N[C@@H]1C[C@H]([NH3+])c2ccccc21 ZINC000132153927 358708780 /nfs/dbraw/zinc/70/87/80/358708780.db2.gz AKTJXKXHGSVWQO-GVAFMPQTSA-N 1 3 246.398 3.546 20 0 BHADHO CC[C@@H](C)C[C@@H](CC)[NH2+]CCCN(C)C(C)C ZINC000221921231 385803523 /nfs/dbraw/zinc/80/35/23/385803523.db2.gz MXVVFVXZAZSFKI-HUUCEWRRSA-N 1 3 242.451 3.521 20 0 BHADHO CC[C@H](C[C@@H](C)CC)[NH2+]CCCN(C)C(C)C ZINC000221921305 385804340 /nfs/dbraw/zinc/80/43/40/385804340.db2.gz MXVVFVXZAZSFKI-LSDHHAIUSA-N 1 3 242.451 3.521 20 0 BHADHO CC[C@@H](C)C[C@H](CC)[NH2+]CCCN(C)C(C)C ZINC000221921359 385804417 /nfs/dbraw/zinc/80/44/17/385804417.db2.gz MXVVFVXZAZSFKI-CABCVRRESA-N 1 3 242.451 3.521 20 0 BHADHO CC[C@H](C)C[C@H](CC)[NH2+]CCCN(C)C(C)C ZINC000221921418 385804186 /nfs/dbraw/zinc/80/41/86/385804186.db2.gz MXVVFVXZAZSFKI-GJZGRUSLSA-N 1 3 242.451 3.521 20 0 BHADHO CC(C)CC[C@H](C)N[C@@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000227535210 134382902 /nfs/dbraw/zinc/38/29/02/134382902.db2.gz KSCDJGWRTKJQPK-APHBMKBZSA-N 1 3 246.398 3.546 20 0 BHADHO CC(C)CC[C@H](C)N[C@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000227535217 134382709 /nfs/dbraw/zinc/38/27/09/134382709.db2.gz KSCDJGWRTKJQPK-MAZHCROVSA-N 1 3 246.398 3.546 20 0 BHADHO CCCCC[C@H](C)N[C@@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000227536388 635451636 /nfs/dbraw/zinc/45/16/36/635451636.db2.gz KYFAMNFHXROHIB-APHBMKBZSA-N 1 3 246.398 3.690 20 0 BHADHO CCCCC[C@H](C)N[C@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000227536401 640838466 /nfs/dbraw/zinc/83/84/66/640838466.db2.gz KYFAMNFHXROHIB-MAZHCROVSA-N 1 3 246.398 3.690 20 0 BHADHO CC[C@H](C)C[C@H](C)N[C@@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000227541643 134382965 /nfs/dbraw/zinc/38/29/65/134382965.db2.gz AKTJXKXHGSVWQO-YXAMBPQSSA-N 1 3 246.398 3.546 20 0 BHADHO CC[C@H](C)C[C@H](C)N[C@H]1C[C@H]([NH3+])c2ccccc21 ZINC000252752339 135107275 /nfs/dbraw/zinc/10/72/75/135107275.db2.gz AKTJXKXHGSVWQO-APYUEPQZSA-N 1 3 246.398 3.546 20 0 BHADHO CC[C@H](C)C[C@H](C)N[C@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000252752340 135107819 /nfs/dbraw/zinc/10/78/19/135107819.db2.gz AKTJXKXHGSVWQO-RKLWJJNISA-N 1 3 246.398 3.546 20 0 BHADHO CC(C)N(C)CCC[NH2+][C@@H](C)CCC(C)(C)C ZINC000310320314 388480254 /nfs/dbraw/zinc/48/02/54/388480254.db2.gz ZTTHJEMFJPRJAF-AWEZNQCLSA-N 1 3 242.451 3.521 20 0 BHADHO CC(C)N(C)CCC[NH2+][C@H](C)CCC(C)(C)C ZINC000310320316 388480412 /nfs/dbraw/zinc/48/04/12/388480412.db2.gz ZTTHJEMFJPRJAF-CQSZACIVSA-N 1 3 242.451 3.521 20 0 BHADHO CC(C)(C)CCCN[C@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000313269616 370575573 /nfs/dbraw/zinc/57/55/73/370575573.db2.gz ZAXMLQAIAFIWBU-CABCVRRESA-N 1 3 246.398 3.547 20 0 BHADHO CC(C)(C)CCCN[C@H]1C[C@H]([NH3+])c2ccccc21 ZINC000313269617 490296251 /nfs/dbraw/zinc/29/62/51/490296251.db2.gz ZAXMLQAIAFIWBU-GJZGRUSLSA-N 1 3 246.398 3.547 20 0 BHADHO CC(C)(C)CCCN[C@@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000313269619 490296836 /nfs/dbraw/zinc/29/68/36/490296836.db2.gz ZAXMLQAIAFIWBU-HUUCEWRRSA-N 1 3 246.398 3.547 20 0 BHADHO CC(C)(C)CCCN[C@@H]1C[C@H]([NH3+])c2ccccc21 ZINC000313269620 490296782 /nfs/dbraw/zinc/29/67/82/490296782.db2.gz ZAXMLQAIAFIWBU-LSDHHAIUSA-N 1 3 246.398 3.547 20 0 BHADHO CC(C)CCC[NH2+]CCCN(C(C)C)C(C)C ZINC000338448609 386004403 /nfs/dbraw/zinc/00/44/03/386004403.db2.gz RGYXFAGDXQYFPN-UHFFFAOYSA-N 1 3 242.451 3.521 20 0 BHADHO CC(C)CCCNCCC[NH+](C(C)C)C(C)C ZINC000338448609 386004398 /nfs/dbraw/zinc/00/43/98/386004398.db2.gz RGYXFAGDXQYFPN-UHFFFAOYSA-N 1 3 242.451 3.521 20 0 BHADHO C[C@H](CC(C)(C)C)N[C@@H]1C[C@H]([NH3+])c2ccccc21 ZINC000384474560 367693068 /nfs/dbraw/zinc/69/30/68/367693068.db2.gz UQOJCSXRHCCJCA-BYCMXARLSA-N 1 3 246.398 3.546 20 0 BHADHO C[C@H](CC(C)(C)C)N[C@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000384474561 367692301 /nfs/dbraw/zinc/69/23/01/367692301.db2.gz UQOJCSXRHCCJCA-DFBGVHRSSA-N 1 3 246.398 3.546 20 0 BHADHO C[C@H](CC(C)(C)C)N[C@@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000384474562 367692951 /nfs/dbraw/zinc/69/29/51/367692951.db2.gz UQOJCSXRHCCJCA-KCPJHIHWSA-N 1 3 246.398 3.546 20 0 BHADHO C[C@H](CC(C)(C)C)N[C@H]1C[C@H]([NH3+])c2ccccc21 ZINC000384474563 367692727 /nfs/dbraw/zinc/69/27/27/367692727.db2.gz UQOJCSXRHCCJCA-UGFHNGPFSA-N 1 3 246.398 3.546 20 0 BHADHO CC(C)CC[C@H]([NH2+][C@@H](C)C[C@H](C)N)C(C)(C)C ZINC000422747546 387650752 /nfs/dbraw/zinc/65/07/52/387650752.db2.gz QJTAFOWZPSHHBQ-IHRRRGAJSA-N 1 3 242.451 3.553 20 0 BHADHO CC(C)CC[C@H]([NH2+][C@H](C)C[C@@H](C)N)C(C)(C)C ZINC000422747547 387651354 /nfs/dbraw/zinc/65/13/54/387651354.db2.gz QJTAFOWZPSHHBQ-MCIONIFRSA-N 1 3 242.451 3.553 20 0 BHADHO CC(C)CC[C@H]([NH2+][C@H](C)C[C@H](C)N)C(C)(C)C ZINC000422747548 387650836 /nfs/dbraw/zinc/65/08/36/387650836.db2.gz QJTAFOWZPSHHBQ-MJBXVCDLSA-N 1 3 242.451 3.553 20 0 BHADHO CC(C)CC[C@H]([NH2+][C@@H](C)C[C@@H](C)N)C(C)(C)C ZINC000422747549 387651777 /nfs/dbraw/zinc/65/17/77/387651777.db2.gz QJTAFOWZPSHHBQ-RDBSUJKOSA-N 1 3 242.451 3.553 20 0 BHADHO CC[C@H](N[C@H]1C[C@@H]([NH3+])c2ccccc21)C(C)(C)C ZINC000422863154 387744002 /nfs/dbraw/zinc/74/40/02/387744002.db2.gz RDAGRJFROUUKHH-ILXRZTDVSA-N 1 3 246.398 3.546 20 0 BHADHO CC[C@H](N[C@@H]1C[C@@H]([NH3+])c2ccccc21)C(C)(C)C ZINC000422863167 387743162 /nfs/dbraw/zinc/74/31/62/387743162.db2.gz RDAGRJFROUUKHH-KFWWJZLASA-N 1 3 246.398 3.546 20 0 BHADHO CC[C@H](N[C@H]1C[C@H]([NH3+])c2ccccc21)C(C)(C)C ZINC000422863169 387743365 /nfs/dbraw/zinc/74/33/65/387743365.db2.gz RDAGRJFROUUKHH-KKUMJFAQSA-N 1 3 246.398 3.546 20 0 BHADHO CC[C@H](N[C@@H]1C[C@H]([NH3+])c2ccccc21)C(C)(C)C ZINC000422863171 387743064 /nfs/dbraw/zinc/74/30/64/387743064.db2.gz RDAGRJFROUUKHH-ZNMIVQPWSA-N 1 3 246.398 3.546 20 0 BHADHO CC(C)N(CCC[NH2+]CCC(C)(C)C)C(C)C ZINC000438193020 201398024 /nfs/dbraw/zinc/39/80/24/201398024.db2.gz RZVKBXVZINYGSM-UHFFFAOYSA-N 1 3 242.451 3.521 20 0 BHADHO CC(C)[NH+](CCCNCCC(C)(C)C)C(C)C ZINC000438193020 201398020 /nfs/dbraw/zinc/39/80/20/201398020.db2.gz RZVKBXVZINYGSM-UHFFFAOYSA-N 1 3 242.451 3.521 20 0 BHADHO CCN(CC)CCC[NH2+]C(C)(C)CC(C)(C)C ZINC000472563253 528112981 /nfs/dbraw/zinc/11/29/81/528112981.db2.gz KPSCMSQRPCRZJJ-UHFFFAOYSA-N 1 3 242.451 3.523 20 0 BHADHO CCC[C@@H](C)[C@H](CC)[NH2+]CCCN(C)C(C)C ZINC000480187208 528905055 /nfs/dbraw/zinc/90/50/55/528905055.db2.gz WWZHYFJYFRQLPY-CABCVRRESA-N 1 3 242.451 3.521 20 0 BHADHO CCC[C@H](C)[C@H](CC)[NH2+]CCCN(C)C(C)C ZINC000480187209 528075668 /nfs/dbraw/zinc/07/56/68/528075668.db2.gz WWZHYFJYFRQLPY-GJZGRUSLSA-N 1 3 242.451 3.521 20 0 BHADHO CCC[C@@H](C)[C@@H](CC)[NH2+]CCCN(C)C(C)C ZINC000480187210 528901845 /nfs/dbraw/zinc/90/18/45/528901845.db2.gz WWZHYFJYFRQLPY-HUUCEWRRSA-N 1 3 242.451 3.521 20 0 BHADHO CCC[C@H](C)[C@@H](CC)[NH2+]CCCN(C)C(C)C ZINC000480187212 528069369 /nfs/dbraw/zinc/06/93/69/528069369.db2.gz WWZHYFJYFRQLPY-LSDHHAIUSA-N 1 3 242.451 3.521 20 0 BHADHO CC[C@H]([NH2+]CCCN(C(C)C)C(C)C)C(C)C ZINC000531984009 323163920 /nfs/dbraw/zinc/16/39/20/323163920.db2.gz BYSYAWMPXRUAAC-HNNXBMFYSA-N 1 3 242.451 3.520 20 0 BHADHO CC[C@@H]([NH2+]CCCN(C(C)C)C(C)C)C(C)C ZINC000531984010 323163964 /nfs/dbraw/zinc/16/39/64/323163964.db2.gz BYSYAWMPXRUAAC-OAHLLOKOSA-N 1 3 242.451 3.520 20 0 BHADHO CCCC[C@@H](C)[C@H](C)[NH2+]CCCN(C)C(C)C ZINC000570788906 323070181 /nfs/dbraw/zinc/07/01/81/323070181.db2.gz QOWXVODTLWNXHE-CABCVRRESA-N 1 3 242.451 3.521 20 0 BHADHO CCCC[C@H](C)[C@H](C)[NH2+]CCCN(C)C(C)C ZINC000570788909 323070168 /nfs/dbraw/zinc/07/01/68/323070168.db2.gz QOWXVODTLWNXHE-GJZGRUSLSA-N 1 3 242.451 3.521 20 0 BHADHO CCCC[C@@H](C)[C@@H](C)[NH2+]CCCN(C)C(C)C ZINC000570788910 323070153 /nfs/dbraw/zinc/07/01/53/323070153.db2.gz QOWXVODTLWNXHE-HUUCEWRRSA-N 1 3 242.451 3.521 20 0 BHADHO CCCC[C@H](C)[C@@H](C)[NH2+]CCCN(C)C(C)C ZINC000570788914 323070233 /nfs/dbraw/zinc/07/02/33/323070233.db2.gz QOWXVODTLWNXHE-LSDHHAIUSA-N 1 3 242.451 3.521 20 0 BHADHO CCC(C)(C)N(C)CCC[N@@H+](C)C(C)(C)CC ZINC000607152556 351030905 /nfs/dbraw/zinc/03/09/05/351030905.db2.gz OZFGSTWRNGWULP-UHFFFAOYSA-N 1 3 242.451 3.617 20 0 BHADHO CCC(C)(C)N(C)CCC[N@H+](C)C(C)(C)CC ZINC000607152556 351030903 /nfs/dbraw/zinc/03/09/03/351030903.db2.gz OZFGSTWRNGWULP-UHFFFAOYSA-N 1 3 242.451 3.617 20 0 BHADHO CCC(C)(C)[C@H](C)N[C@H]1C[C@H]([NH3+])c2ccccc21 ZINC000665236711 412176904 /nfs/dbraw/zinc/17/69/04/412176904.db2.gz SILBCXWVQITNEF-CQDKDKBSSA-N 1 3 246.398 3.546 20 0 BHADHO CCC(C)(C)[C@H](C)N[C@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000665236712 412175817 /nfs/dbraw/zinc/17/58/17/412175817.db2.gz SILBCXWVQITNEF-GLQYFDAESA-N 1 3 246.398 3.546 20 0 BHADHO CCC(C)(C)[C@H](C)N[C@@H]1C[C@@H]([NH3+])c2ccccc21 ZINC000665236713 412177086 /nfs/dbraw/zinc/17/70/86/412177086.db2.gz SILBCXWVQITNEF-NILFDRSVSA-N 1 3 246.398 3.546 20 0 BHADHO CCC(C)(C)[C@H](C)N[C@@H]1C[C@H]([NH3+])c2ccccc21 ZINC000665236714 412177124 /nfs/dbraw/zinc/17/71/24/412177124.db2.gz SILBCXWVQITNEF-TUKIKUTGSA-N 1 3 246.398 3.546 20 0 BHADHO CCCCC[C@H]([NH2+][C@@H](C)C[C@H](C)N)C(C)(C)C ZINC000817895630 586835125 /nfs/dbraw/zinc/83/51/25/586835125.db2.gz ZLVLUHQSIMKCNW-IHRRRGAJSA-N 1 3 242.451 3.697 20 0 BHADHO CCCCC[C@H]([NH2+][C@H](C)C[C@@H](C)N)C(C)(C)C ZINC000817895635 586834714 /nfs/dbraw/zinc/83/47/14/586834714.db2.gz ZLVLUHQSIMKCNW-MCIONIFRSA-N 1 3 242.451 3.697 20 0 BHADHO CCCCC[C@H]([NH2+][C@H](C)C[C@H](C)N)C(C)(C)C ZINC000817895637 586835418 /nfs/dbraw/zinc/83/54/18/586835418.db2.gz ZLVLUHQSIMKCNW-MJBXVCDLSA-N 1 3 242.451 3.697 20 0 BHADHO CCCCC[C@H]([NH2+][C@@H](C)C[C@@H](C)N)C(C)(C)C ZINC000817895639 586835239 /nfs/dbraw/zinc/83/52/39/586835239.db2.gz ZLVLUHQSIMKCNW-RDBSUJKOSA-N 1 3 242.451 3.697 20 0 BHADHO