smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+]c1ccc(N2CCOCC2)cc1 80614 132178409 /nfs/dbraw/zinc/17/84/09/132178409.db2.gz PHNDZBFLOPIMSM-UHFFFAOYSA-N 1 2 178.235 1.105 50 10 in-vitro ADCALO [NH3+]c1ccc(N2CCSCC2)cc1 20256813 132185008 /nfs/dbraw/zinc/18/50/08/132185008.db2.gz RQXQMUUSQGCLPL-UHFFFAOYSA-N 1 2 194.303 1.822 50 10 in-vitro ADCALO C[C@H]1CN(c2ccc([NH3+])cc2)CCO1 22141431 132185549 /nfs/dbraw/zinc/18/55/49/132185549.db2.gz QCCWJOTYPKCPHH-VIFPVBQESA-N 1 2 192.262 1.494 50 10 in-vitro ADCALO Nc1ccc([NH+]2CCC(O)CC2)cc1 20267234 132185619 /nfs/dbraw/zinc/18/56/19/132185619.db2.gz BJXPIIDUCADEKU-UHFFFAOYSA-N 1 2 192.262 1.230 50 10 in-vitro ADCALO [NH3+]c1ccc(N2CCC[C@@H](O)C2)cc1 20267236 132185770 /nfs/dbraw/zinc/18/57/70/132185770.db2.gz GFPPPMAWVWTROZ-LLVKDONJSA-N 1 2 192.262 1.230 50 10 ADCALO [NH3+]c1ccc(N2CCC[C@H](O)C2)cc1 20267237 132185908 /nfs/dbraw/zinc/18/59/08/132185908.db2.gz GFPPPMAWVWTROZ-NSHDSACASA-N 1 2 192.262 1.230 50 10 ADCALO C[C@@H]1CN(c2ccc([NH3+])cc2)CCO1 22141429 132186113 /nfs/dbraw/zinc/18/61/13/132186113.db2.gz QCCWJOTYPKCPHH-SECBINFHSA-N 1 2 192.262 1.494 50 10 in-vitro ADCALO C[C@H]1COCCN1c1ccc([NH3+])cc1 35774374 132187817 /nfs/dbraw/zinc/18/78/17/132187817.db2.gz WGBSCVXEQLYCGH-VIFPVBQESA-N 1 2 192.262 1.494 50 10 in-vitro ADCALO C[C@@H]1COCCN1c1ccc([NH3+])cc1 35774372 132188099 /nfs/dbraw/zinc/18/80/99/132188099.db2.gz WGBSCVXEQLYCGH-SECBINFHSA-N 1 2 192.262 1.494 50 10 in-vitro ADCALO C[NH+](C)c1ccc2c(c1)CCN2 21948965 343075658 /nfs/dbraw/zinc/07/56/58/343075658.db2.gz LGAWJAFXFJNWOZ-UHFFFAOYSA-N 1 2 162.236 1.721 50 10 ADCALO CN(C)c1ccc2c(c1)CC[NH2+]2 21948965 343075660 /nfs/dbraw/zinc/07/56/60/343075660.db2.gz LGAWJAFXFJNWOZ-UHFFFAOYSA-N 1 2 162.236 1.721 50 10 ADCALO Cc1cn(-c2ccc(N)cc2)c[nH+]1 91682331 343677915 /nfs/dbraw/zinc/67/79/15/343677915.db2.gz PJUPTRYCQKQLCI-UHFFFAOYSA-N 1 2 173.219 1.763 50 10 in-vitro ADCALO CC(=O)c1ccc(O)c(C[NH+](C)C)c1 34427764 166324029 /nfs/dbraw/zinc/32/40/29/166324029.db2.gz WAENDPRPZPEBQR-UHFFFAOYSA-N 1 2 193.246 1.656 50 10 ADCALO CCN(CCO)c1ccc([NH3+])cc1 404661 167190384 /nfs/dbraw/zinc/19/03/84/167190384.db2.gz WFXLRLQSHRNHCE-UHFFFAOYSA-N 1 2 180.251 1.087 50 10 in-vitro ADCALO CC[NH2+]c1ccc(N)cc1 20381718 167310450 /nfs/dbraw/zinc/31/04/50/167310450.db2.gz SKIBELYSXFYZPS-UHFFFAOYSA-N 1 2 136.198 1.701 50 10 ADCALO C[NH+](C)Cc1c(O)cccc1[N+](=O)[O-] 57105728 167845085 /nfs/dbraw/zinc/84/50/85/167845085.db2.gz QEFBLAZJRCGZGQ-UHFFFAOYSA-N 1 2 196.206 1.362 50 10 ADCALO COC1CN(c2ccc([NH3+])cc2)C1 95908470 168146800 /nfs/dbraw/zinc/14/68/00/168146800.db2.gz FOYWCTYALHSAAH-UHFFFAOYSA-N 1 2 178.235 1.104 50 10 ADCALO COCCC[NH2+]c1ccc(N)cc1 3075591 168155704 /nfs/dbraw/zinc/15/57/04/168155704.db2.gz WWKWAATYQKRQMJ-UHFFFAOYSA-N 1 2 180.251 1.717 50 10 ADCALO COCC[NH2+]c1ccc(N)cc1 33606249 168170240 /nfs/dbraw/zinc/17/02/40/168170240.db2.gz XCJRRZLPXALCIP-UHFFFAOYSA-N 1 2 166.224 1.327 50 10 ADCALO COCCNc1ccc([NH3+])cc1 33606249 168170243 /nfs/dbraw/zinc/17/02/43/168170243.db2.gz XCJRRZLPXALCIP-UHFFFAOYSA-N 1 2 166.224 1.327 50 10 ADCALO CO[C@@H]1CCN(c2ccc([NH3+])cc2)C1 95908683 168208318 /nfs/dbraw/zinc/20/83/18/168208318.db2.gz QIEZCJHDXZIEHV-LLVKDONJSA-N 1 2 192.262 1.494 50 10 ADCALO CO[C@H]1CCN(c2ccc([NH3+])cc2)C1 95908684 168216951 /nfs/dbraw/zinc/21/69/51/168216951.db2.gz QIEZCJHDXZIEHV-NSHDSACASA-N 1 2 192.262 1.494 50 10 ADCALO COc1ccc([NH+]2CCCC2)cc1N 22121956 168254830 /nfs/dbraw/zinc/25/48/30/168254830.db2.gz LOFZWGMNZOSHOA-UHFFFAOYSA-N 1 2 192.262 1.878 50 10 ADCALO [NH3+]Cc1cccc(Cl)c1O 82846351 169224747 /nfs/dbraw/zinc/22/47/47/169224747.db2.gz KMKQZYBLFZSJKE-UHFFFAOYSA-N 1 2 157.600 1.504 50 10 ADCALO Nc1ccc(-n2cc[nH+]c2)cc1 77202 169290164 /nfs/dbraw/zinc/29/01/64/169290164.db2.gz LVOASPZGXNAHJI-UHFFFAOYSA-N 1 2 159.192 1.455 50 10 in-vitro ADCALO Nc1ccc(CCn2cc[nH+]c2)cc1 4025452 169290889 /nfs/dbraw/zinc/29/08/89/169290889.db2.gz YUZWMTAPQJUKRY-UHFFFAOYSA-N 1 2 187.246 1.708 50 10 ADCALO Nc1ccc([NH2+]C2CCOCC2)cc1 36319181 169293204 /nfs/dbraw/zinc/29/32/04/169293204.db2.gz FTXWFTJLCSYUIF-UHFFFAOYSA-N 1 2 192.262 1.860 50 10 in-vitro ADCALO Oc1ccccc1Cn1cc[nH+]c1 13283488 169459274 /nfs/dbraw/zinc/45/92/74/169459274.db2.gz JXYBKXKGODSOKU-UHFFFAOYSA-N 1 2 174.203 1.637 50 10 ADCALO C[NH2+]c1ccc(N)cc1 4262606 171011702 /nfs/dbraw/zinc/01/17/02/171011702.db2.gz VVYWUQOTMZEJRJ-UHFFFAOYSA-N 1 2 122.171 1.311 50 10 in-vitro ADCALO Cc1cc(C[NH3+])c(O)c([N+](=O)[O-])c1 165613909 344267116 /nfs/dbraw/zinc/26/71/16/344267116.db2.gz WHMGPPOUFABNMF-UHFFFAOYSA-N 1 2 182.179 1.068 50 10 ADCALO C[NH+](C)c1ccc(N)cc1 56911 342925537 /nfs/dbraw/zinc/92/55/37/342925537.db2.gz BZORFPDSXLZWJF-UHFFFAOYSA-N 1 2 136.198 1.335 50 10 endogenous,in-vitro ADCALO Nc1ccc(Cn2cc[nH+]c2)cc1 1077916 342943198 /nfs/dbraw/zinc/94/31/98/342943198.db2.gz DGHAOTHIDTUSJY-UHFFFAOYSA-N 1 2 173.219 1.514 50 10 in-vivo ADCALO C[NH+](C)Cc1cc(C=O)ccc1O 19735582 343059535 /nfs/dbraw/zinc/05/95/35/343059535.db2.gz RONWGSMHSGHRJS-UHFFFAOYSA-N 1 2 179.219 1.266 50 10 in-vitro ADCALO C[N@@H+](c1ccc(N)cc1)C1CC1 37080592 343158611 /nfs/dbraw/zinc/15/86/11/343158611.db2.gz UANQHYLDTLQEGZ-UHFFFAOYSA-N 1 2 162.236 1.867 50 10 ADCALO C[N@H+](c1ccc(N)cc1)C1CC1 37080592 343158613 /nfs/dbraw/zinc/15/86/13/343158613.db2.gz UANQHYLDTLQEGZ-UHFFFAOYSA-N 1 2 162.236 1.867 50 10 ADCALO C[NH+](C)Cc1cc([N+](=O)[O-])ccc1O 39233636 343207067 /nfs/dbraw/zinc/20/70/67/343207067.db2.gz GPUZZKFPWZXUSX-UHFFFAOYSA-N 1 2 196.206 1.362 50 10 ADCALO CN(C)c1ccc2c(c1)OCC[NH2+]2 71790794 343558964 /nfs/dbraw/zinc/55/89/64/343558964.db2.gz UBRIHYSSFWNSFF-UHFFFAOYSA-N 1 2 178.235 1.557 50 10 in-vitro ADCALO