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)[NH2+]Cc1cccc(Cl)c1O 157756806 697658347 /nfs/dbraw/zinc/65/83/47/697658347.db2.gz LHQUTYCIHIVPAU-UHFFFAOYSA-N 1 2 199.681 2.544 10 10 AFCELO C/C=C/[C@H](C)[NH2+]c1ccc(N)cc1 75566856 166065708 /nfs/dbraw/zinc/06/57/08/166065708.db2.gz SJSKUSPWSARUQS-NWALNABHSA-N 1 2 176.263 2.645 10 10 AFCELO C/C=C/[C@@H](C)[NH2+]c1ccc(N)cc1 75566852 166066152 /nfs/dbraw/zinc/06/61/52/166066152.db2.gz SJSKUSPWSARUQS-CDAZIORVSA-N 1 2 176.263 2.645 10 10 AFCELO Cc1ccc(Nc2ccc(N)cc2)[nH+]c1 19438189 168828179 /nfs/dbraw/zinc/82/81/79/168828179.db2.gz IRGGGVPSRVETFE-UHFFFAOYSA-N 1 2 199.257 2.716 10 10 AFCELO [NH3+]C1SC(c2ccccc2)=CC1=O 75580213 169311817 /nfs/dbraw/zinc/31/18/17/169311817.db2.gz SLUAPSLBKHRZSH-UHFFFAOYSA-N 1 2 191.255 2.703 10 10 AFCELO Cc1ccccc1Nc1ccc(N)c[nH+]1 8416214 171021588 /nfs/dbraw/zinc/02/15/88/171021588.db2.gz OMPYGHBVZDGXAT-UHFFFAOYSA-N 1 2 199.257 2.716 10 10 AFCELO CC1([NH2+]c2ccc(N)cc2)CCC1 228830579 344569480 /nfs/dbraw/zinc/56/94/80/344569480.db2.gz OERPQVKDGLPBQO-UHFFFAOYSA-N 1 2 176.263 2.623 10 10 AFCELO CC(C)=CC[NH2+]c1ccc(N)cc1 228902828 344574446 /nfs/dbraw/zinc/57/44/46/344574446.db2.gz DDEFAWDPJFYWAT-UHFFFAOYSA-N 1 2 176.263 2.647 10 10 AFCELO CC[C@@]1(C)C[C@H]1[NH2+]c1ccc(N)cc1 306585575 345461991 /nfs/dbraw/zinc/46/19/91/345461991.db2.gz SMVNWXTTZCDUKW-NEPJUHHUSA-N 1 2 190.290 2.869 10 10 AFCELO CC[C@@]1(C)C[C@@H]1[NH2+]c1ccc(N)cc1 306585577 345462022 /nfs/dbraw/zinc/46/20/22/345462022.db2.gz SMVNWXTTZCDUKW-RYUDHWBXSA-N 1 2 190.290 2.869 10 10 AFCELO CC[C@]1(C)C[C@@H]1[NH2+]c1ccc(N)cc1 306585576 345462044 /nfs/dbraw/zinc/46/20/44/345462044.db2.gz SMVNWXTTZCDUKW-NWDGAFQWSA-N 1 2 190.290 2.869 10 10 AFCELO CC[C@]1(C)C[C@H]1[NH2+]c1ccc(N)cc1 306585578 345462291 /nfs/dbraw/zinc/46/22/91/345462291.db2.gz SMVNWXTTZCDUKW-VXGBXAGGSA-N 1 2 190.290 2.869 10 10 AFCELO CCC1([NH2+]c2ccc(N)cc2)CC1 307359055 345993448 /nfs/dbraw/zinc/99/34/48/345993448.db2.gz BDUCCCWXVWBGOP-UHFFFAOYSA-N 1 2 176.263 2.623 10 10 AFCELO CC[N@H+](C)c1ccc(OC)c(C)c1C 259191998 573805128 /nfs/dbraw/zinc/80/51/28/573805128.db2.gz VYBLCXWYSYXHGD-UHFFFAOYSA-N 1 2 193.290 2.768 10 10 AFCELO CC[N@@H+](C)c1ccc(OC)c(C)c1C 259191998 573805134 /nfs/dbraw/zinc/80/51/34/573805134.db2.gz VYBLCXWYSYXHGD-UHFFFAOYSA-N 1 2 193.290 2.768 10 10 AFCELO CCc1cc([N@@H+](C)CC)ccc1OC 258959734 573807751 /nfs/dbraw/zinc/80/77/51/573807751.db2.gz APBOAJMXAWGMMM-UHFFFAOYSA-N 1 2 193.290 2.714 10 10 AFCELO CCc1cc([N@H+](C)CC)ccc1OC 258959734 573807759 /nfs/dbraw/zinc/80/77/59/573807759.db2.gz APBOAJMXAWGMMM-UHFFFAOYSA-N 1 2 193.290 2.714 10 10 AFCELO COc1ccc([NH+]2CCCCC2)cc1 34278767 536669825 /nfs/dbraw/zinc/66/98/25/536669825.db2.gz PEBHYIWLEXUDPC-UHFFFAOYSA-N 1 2 191.274 2.686 10 10 AFCELO CC[N@H+](C)c1cc(C)c(OC)c(C)c1 259045931 573245842 /nfs/dbraw/zinc/24/58/42/573245842.db2.gz JNPYTMBAVMZEBO-UHFFFAOYSA-N 1 2 193.290 2.768 10 10 AFCELO CC[N@@H+](C)c1cc(C)c(OC)c(C)c1 259045931 573245849 /nfs/dbraw/zinc/24/58/49/573245849.db2.gz JNPYTMBAVMZEBO-UHFFFAOYSA-N 1 2 193.290 2.768 10 10 AFCELO CC[N@H+](C)c1cc(C)c(OC)cc1C 259076801 573306277 /nfs/dbraw/zinc/30/62/77/573306277.db2.gz MFKPYYHLIVHIBU-UHFFFAOYSA-N 1 2 193.290 2.768 10 10 AFCELO CC[N@@H+](C)c1cc(C)c(OC)cc1C 259076801 573306282 /nfs/dbraw/zinc/30/62/82/573306282.db2.gz MFKPYYHLIVHIBU-UHFFFAOYSA-N 1 2 193.290 2.768 10 10 AFCELO Nc1ccc([NH2+][C@H]2CC=CCC2)cc1 84066312 573763912 /nfs/dbraw/zinc/76/39/12/573763912.db2.gz NEFHKLLAYOCERI-NSHDSACASA-N 1 2 188.274 2.789 10 10 AFCELO [N-]=[N+]=NC1=CC(=[NH2+])OC12CCCCC2 238563570 573893405 /nfs/dbraw/zinc/89/34/05/573893405.db2.gz MYNIGZNVJUEONG-UHFFFAOYSA-N 1 2 192.222 2.891 10 10 AFCELO [NH2+]=Nc1c[nH]c2ccccc12 24410425 571731961 /nfs/dbraw/zinc/73/19/61/571731961.db2.gz DYIUNBWZEFCTTL-UHFFFAOYSA-N 1 2 145.165 2.830 10 10 AFCELO Cc1cc[nH+]cc1Nc1ccc(N)cc1 235790514 571946844 /nfs/dbraw/zinc/94/68/44/571946844.db2.gz GMEMEWYGADCQNZ-UHFFFAOYSA-N 1 2 199.257 2.716 10 10 AFCELO Cc1ccccc1N=[NH2+] 33986575 572048396 /nfs/dbraw/zinc/04/83/96/572048396.db2.gz HMNNHIYBQPDCKG-UHFFFAOYSA-N 1 2 120.155 2.657 10 10 AFCELO Cc1ccc(Nc2ccc(N)cc2)c[nH+]1 235864166 572104541 /nfs/dbraw/zinc/10/45/41/572104541.db2.gz IQRCIQOJTIGSKQ-UHFFFAOYSA-N 1 2 199.257 2.716 10 10 AFCELO CCCCC[NH2+]c1ccc(N)cc1 20382709 572219268 /nfs/dbraw/zinc/21/92/68/572219268.db2.gz YZMUNXIQEYYLCL-UHFFFAOYSA-N 1 2 178.279 2.871 10 10 AFCELO CCCCc1[nH]c(CN=[N+]=[N-])c[nH+]1 238267536 572492545 /nfs/dbraw/zinc/49/25/45/572492545.db2.gz SRPNDZLECBTGQJ-UHFFFAOYSA-N 1 2 179.227 2.563 10 10 AFCELO CCCCc1[nH]cc(CN=[N+]=[N-])[nH+]1 238267536 572492548 /nfs/dbraw/zinc/49/25/48/572492548.db2.gz SRPNDZLECBTGQJ-UHFFFAOYSA-N 1 2 179.227 2.563 10 10 AFCELO Cc1c[nH+]cc(Nc2ccc(N)cc2)c1 235946175 572493920 /nfs/dbraw/zinc/49/39/20/572493920.db2.gz KUNLOHHFOSSXFG-UHFFFAOYSA-N 1 2 199.257 2.716 10 10 AFCELO CCN(C)c1ccc2c(c1)CCC[NH2+]2 88100374 573067281 /nfs/dbraw/zinc/06/72/81/573067281.db2.gz CRHABBYGORRYKL-UHFFFAOYSA-N 1 2 190.290 2.501 10 10 AFCELO CCCC1CN(c2ccc([NH3+])cc2)C1 86678123 573560824 /nfs/dbraw/zinc/56/08/24/573560824.db2.gz FXUPPNVVDUAYFW-UHFFFAOYSA-N 1 2 190.290 2.505 10 10 AFCELO Nc1ccc([NH2+][C@@H]2CC=CCC2)cc1 84066313 573762212 /nfs/dbraw/zinc/76/22/12/573762212.db2.gz NEFHKLLAYOCERI-LLVKDONJSA-N 1 2 188.274 2.789 10 10 AFCELO CC[N@H+](C)c1ccc(OC(C)C)cc1 258997834 573905156 /nfs/dbraw/zinc/90/51/56/573905156.db2.gz DUAVPHCNLUHURE-UHFFFAOYSA-N 1 2 193.290 2.930 10 10 AFCELO CC[N@@H+](C)c1ccc(OC(C)C)cc1 258997834 573905162 /nfs/dbraw/zinc/90/51/62/573905162.db2.gz DUAVPHCNLUHURE-UHFFFAOYSA-N 1 2 193.290 2.930 10 10 AFCELO CCOc1ccc([N@H+](C)CC)cc1C 259031670 573980688 /nfs/dbraw/zinc/98/06/88/573980688.db2.gz IDCQWWZOYZYXRU-UHFFFAOYSA-N 1 2 193.290 2.850 10 10 AFCELO CCOc1ccc([N@@H+](C)CC)cc1C 259031670 573980692 /nfs/dbraw/zinc/98/06/92/573980692.db2.gz IDCQWWZOYZYXRU-UHFFFAOYSA-N 1 2 193.290 2.850 10 10 AFCELO CCOc1ccc([NH+](CC)CC)cc1 149009580 582489954 /nfs/dbraw/zinc/48/99/54/582489954.db2.gz FOQSGECGOBFKRX-UHFFFAOYSA-N 1 2 193.290 2.932 10 10 AFCELO