smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)CC([NH2+]Cc2ccccc2)CC(C)(C)[NH2+]1 ZINC000000140566 383833940 /nfs/dbraw/zinc/83/39/40/383833940.db2.gz OWSKGHZFUXNYJC-UHFFFAOYSA-N 2 0 246.398 3.085 50 0 BGAARP CC1(C)CC([NH2+]C2CCCCC2)CC(C)(C)[NH2+]1 ZINC000000140582 383833930 /nfs/dbraw/zinc/83/39/30/383833930.db2.gz CKSSXRUOCIWOFF-UHFFFAOYSA-N 2 0 238.419 3.218 50 0 BGAARP CCC[NH+]1CCC([NH2+]C2CCCCCC2)CC1 ZINC000000221264 169187807 /nfs/dbraw/zinc/18/78/07/169187807.db2.gz HGTBLMDSWHTPMM-UHFFFAOYSA-N 2 0 238.419 3.173 50 0 BGAARP CCC[NH+]1CCC([NH+]2CCCCCCC2)CC1 ZINC000000279474 169186494 /nfs/dbraw/zinc/18/64/94/169186494.db2.gz COBYVRAEKUJFJY-UHFFFAOYSA-N 2 0 238.419 3.127 50 0 BGAARP CCC[NH+]1CCC([NH2+]CC2CCCCC2)CC1 ZINC000000757090 169188566 /nfs/dbraw/zinc/18/85/66/169188566.db2.gz HVKIUWHXMZINMM-UHFFFAOYSA-N 2 0 238.419 3.031 50 0 BGAARP CC[NH+](CC)CCC[C@H](C)[NH2+]Cc1ccccc1 ZINC000001671893 342787622 /nfs/dbraw/zinc/78/76/22/342787622.db2.gz GDJJNFBDGFNYMO-HNNXBMFYSA-N 2 0 248.414 3.287 50 0 BGAARP CC[NH+](CC)CCC[C@@H](C)[NH2+]Cc1ccccc1 ZINC000002042456 342787626 /nfs/dbraw/zinc/78/76/26/342787626.db2.gz GDJJNFBDGFNYMO-OAHLLOKOSA-N 2 0 248.414 3.287 50 0 BGAARP CC(C)/C=C1\CCCC[C@H]1[NH2+]CCC[NH+](C)C ZINC000002116393 363200048 /nfs/dbraw/zinc/20/00/48/363200048.db2.gz BBKQHFSPDNWETH-OKFGHLOFSA-N 2 0 238.419 3.053 50 0 BGAARP CC(C)/C=C1\CCCC[C@@H]1[NH2+]CCC[NH+](C)C ZINC000002116395 191114831 /nfs/dbraw/zinc/11/48/31/191114831.db2.gz BBKQHFSPDNWETH-ZQHYZAEZSA-N 2 0 238.419 3.053 50 0 BGAARP CC(C)C[NH2+]CCCCCC[NH2+]CC(C)C ZINC000002563384 167003032 /nfs/dbraw/zinc/00/30/32/167003032.db2.gz LTRQCWUIJWVNNK-UHFFFAOYSA-N 2 0 228.424 3.038 50 0 BGAARP CC[NH+](CC)CCC[NH2+][C@H](C)c1ccccc1 ZINC000002578554 342725577 /nfs/dbraw/zinc/72/55/77/342725577.db2.gz KANDJNMHBBJHEU-CQSZACIVSA-N 2 0 234.387 3.069 50 0 BGAARP CC(C)=CCC[C@H](C)CC[NH2+]CCC[NH+](C)C ZINC000003002638 384712057 /nfs/dbraw/zinc/71/20/57/384712057.db2.gz FWIVRDOYMAXCAR-HNNXBMFYSA-N 2 0 240.435 3.300 50 0 BGAARP CC(C)=CCC[C@@H](C)CC[NH2+]CCC[NH+](C)C ZINC000003002639 346543682 /nfs/dbraw/zinc/54/36/82/346543682.db2.gz FWIVRDOYMAXCAR-OAHLLOKOSA-N 2 0 240.435 3.300 50 0 BGAARP C[C@H]([NH2+][C@H]1C[C@@H](C)[N@H+](C)C[C@H]1C)c1ccccc1 ZINC000004298695 342746264 /nfs/dbraw/zinc/74/62/64/342746264.db2.gz ZESBOMNHBGYPKU-NYTXWWLZSA-N 2 0 246.398 3.066 50 0 BGAARP C[C@H]([NH2+][C@H]1C[C@H](C)[N@H+](C)C[C@H]1C)c1ccccc1 ZINC000004298696 342746274 /nfs/dbraw/zinc/74/62/74/342746274.db2.gz ZESBOMNHBGYPKU-HOSILWTGSA-N 2 0 246.398 3.066 50 0 BGAARP C[C@H]([NH2+][C@@H]1C[C@@H](C)[N@H+](C)C[C@H]1C)c1ccccc1 ZINC000004298697 342746226 /nfs/dbraw/zinc/74/62/26/342746226.db2.gz ZESBOMNHBGYPKU-HGTKMLMNSA-N 2 0 246.398 3.066 50 0 BGAARP C[C@H]([NH2+][C@@H]1C[C@H](C)[N@H+](C)C[C@H]1C)c1ccccc1 ZINC000004298698 342746197 /nfs/dbraw/zinc/74/61/97/342746197.db2.gz ZESBOMNHBGYPKU-ORIJERBGSA-N 2 0 246.398 3.066 50 0 BGAARP CCC1CCC([NH2+]CC(C)(C)C[NH+](C)C)CC1 ZINC000004986635 342755649 /nfs/dbraw/zinc/75/56/49/342755649.db2.gz KDHUWOJOZNWUJE-UHFFFAOYSA-N 2 0 240.435 3.133 50 0 BGAARP C[NH2+]CCCCCCCCCCCC[NH2+]C ZINC000015020241 173345389 /nfs/dbraw/zinc/34/53/89/173345389.db2.gz WFAFNKFCDOBGST-UHFFFAOYSA-N 2 0 228.424 3.326 50 0 BGAARP CC[N@H+](CC[C@@H]1CCCC[NH2+]1)Cc1ccccc1 ZINC000020180450 384589510 /nfs/dbraw/zinc/58/95/10/384589510.db2.gz YUAIVKLENKZVRQ-INIZCTEOSA-N 2 0 246.398 3.041 50 0 BGAARP CC[N@H+](CC[C@H]1CCCC[NH2+]1)Cc1ccccc1 ZINC000020180452 384589201 /nfs/dbraw/zinc/58/92/01/384589201.db2.gz YUAIVKLENKZVRQ-MRXNPFEDSA-N 2 0 246.398 3.041 50 0 BGAARP C[NH+](C)CCCCCCCCCC[NH+](C)C ZINC000020268475 384605323 /nfs/dbraw/zinc/60/53/23/384605323.db2.gz IHRMYWSNDPZDBA-UHFFFAOYSA-N 2 0 228.424 3.230 50 0 BGAARP C[C@@H]([NH2+]CCN(C)C)c1ccc(C(C)(C)C)cc1 ZINC000021962757 384713074 /nfs/dbraw/zinc/71/30/74/384713074.db2.gz OXRFHRNTOFTUNN-CYBMUJFWSA-N 2 0 248.414 3.196 50 0 BGAARP C[C@H]([NH2+]CCN(C)C)c1ccc(C(C)(C)C)cc1 ZINC000021962762 384712525 /nfs/dbraw/zinc/71/25/25/384712525.db2.gz OXRFHRNTOFTUNN-ZDUSSCGKSA-N 2 0 248.414 3.196 50 0 BGAARP CC[N@H+](CC[C@@H]1CCCC[NH2+]1)C1CCCCC1 ZINC000034972510 383822654 /nfs/dbraw/zinc/82/26/54/383822654.db2.gz ZJUXGNCDCHFUHD-AWEZNQCLSA-N 2 0 238.419 3.173 50 0 BGAARP CC[N@H+](CC[C@H]1CCCC[NH2+]1)C1CCCCC1 ZINC000034972512 383820930 /nfs/dbraw/zinc/82/09/30/383820930.db2.gz ZJUXGNCDCHFUHD-CQSZACIVSA-N 2 0 238.419 3.173 50 0 BGAARP CC[N@H+](CCC1CC[NH2+]CC1)C1CCCCC1 ZINC000034972514 383821255 /nfs/dbraw/zinc/82/12/55/383821255.db2.gz RDCPCGWANREDLA-UHFFFAOYSA-N 2 0 238.419 3.031 50 0 BGAARP CC(C)[C@@H]([NH2+]C1CCN(C)CC1)c1ccccc1 ZINC000035015842 385717950 /nfs/dbraw/zinc/71/79/50/385717950.db2.gz DRMZMRXMTQZBCZ-MRXNPFEDSA-N 2 0 246.398 3.068 50 0 BGAARP CC[N@H+](CC[C@@H]1CCC[NH2+]C1)C1CCCCC1 ZINC000042783375 384244764 /nfs/dbraw/zinc/24/47/64/384244764.db2.gz NMLHZFPNOBCQTJ-AWEZNQCLSA-N 2 0 238.419 3.031 50 0 BGAARP CC[N@H+](CC[C@H]1CCC[NH2+]C1)C1CCCCC1 ZINC000042783376 384244948 /nfs/dbraw/zinc/24/49/48/384244948.db2.gz NMLHZFPNOBCQTJ-CQSZACIVSA-N 2 0 238.419 3.031 50 0 BGAARP [NH3+]CC1(Cc2nc3ccccc3[nH]2)CCCCC1 ZINC000043413434 181360022 /nfs/dbraw/zinc/36/00/22/181360022.db2.gz HRTYUSIPMFOMJS-UHFFFAOYSA-N 2 0 243.354 3.015 50 0 BGAARP CC[C@@H](c1ccccc1)[N@@H+]1CC[C@H](C[NH+](C)C)C1 ZINC000069658386 373571609 /nfs/dbraw/zinc/57/16/09/373571609.db2.gz DDGIMTGAPGCBRK-ZBFHGGJFSA-N 2 0 246.398 3.021 50 0 BGAARP CC[C@H](c1ccccc1)[N@@H+]1CC[C@H](C[NH+](C)C)C1 ZINC000069658389 388423381 /nfs/dbraw/zinc/42/33/81/388423381.db2.gz DDGIMTGAPGCBRK-GDBMZVCRSA-N 2 0 246.398 3.021 50 0 BGAARP CC(C)(C)[PH+](CCC[NH3+])C(C)(C)C ZINC000086033040 384979887 /nfs/dbraw/zinc/97/98/87/384979887.db2.gz PREMCOLELPAPBB-UHFFFAOYSA-N 2 0 203.310 3.414 50 0 BGAARP CC(C)=CCC[C@@H](C)[NH2+]C[C@@H]1CCC[N@H+](C)C1 ZINC000095422212 188318658 /nfs/dbraw/zinc/31/86/58/188318658.db2.gz QPQPDUWDJCBJBP-CABCVRRESA-N 2 0 238.419 3.053 50 0 BGAARP CC[C@H]([NH2+]C[C@@H]1CCCCN1C(C)C)C(C)C ZINC000095459382 384911116 /nfs/dbraw/zinc/91/11/16/384911116.db2.gz VQLLEBNVZMWBJS-GJZGRUSLSA-N 2 0 240.435 3.274 50 0 BGAARP C[C@H]([NH2+][C@@H]1C[C@@H](C)[N@H+](C)C[C@@H]1C)c1ccccc1 ZINC000100836947 384656305 /nfs/dbraw/zinc/65/63/05/384656305.db2.gz ZESBOMNHBGYPKU-KNCOVGOOSA-N 2 0 246.398 3.066 50 0 BGAARP CC(C)[NH+](CC[C@@H](C[NH3+])c1ccccc1)C(C)C ZINC000169725207 385416505 /nfs/dbraw/zinc/41/65/05/385416505.db2.gz KWEGZAQREDEIQL-INIZCTEOSA-N 2 0 248.414 3.238 50 0 BGAARP CC(C)[NH+](CC[C@H](C[NH3+])c1ccccc1)C(C)C ZINC000169725208 188338100 /nfs/dbraw/zinc/33/81/00/188338100.db2.gz KWEGZAQREDEIQL-MRXNPFEDSA-N 2 0 248.414 3.238 50 0 BGAARP C[C@H]([NH2+][C@@H]1C[C@H](C)[N@H+](C)C[C@@H]1C)c1ccccc1 ZINC000227454924 134380061 /nfs/dbraw/zinc/38/00/61/134380061.db2.gz ZESBOMNHBGYPKU-RZLSGREXSA-N 2 0 246.398 3.066 50 0 BGAARP CC[C@@H](c1ccccc1)[N@@H+]1CC[C@@H](C[NH+](C)C)C1 ZINC000229684843 350584456 /nfs/dbraw/zinc/58/44/56/350584456.db2.gz DDGIMTGAPGCBRK-HOCLYGCPSA-N 2 0 246.398 3.021 50 0 BGAARP CC[C@H]1C=CC[N@@H+]1C1CC[NH+](C2CCCC2)CC1 ZINC000952973674 644447442 /nfs/dbraw/zinc/44/74/42/644447442.db2.gz RMBGLDZQBBHXQU-AWEZNQCLSA-N 2 0 248.414 3.044 50 0 BGAARP CC[C@@H]1C=CC[N@@H+]1C1CC[NH+](C2CCCC2)CC1 ZINC000952973677 644446721 /nfs/dbraw/zinc/44/67/21/644446721.db2.gz RMBGLDZQBBHXQU-CQSZACIVSA-N 2 0 248.414 3.044 50 0 BGAARP