smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NS(=O)(=O)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000159366531 384325129 /nfs/dbraw/zinc/32/51/29/384325129.db2.gz PQWNOSMSBUTKFD-QMMMGPOBSA-N 1 2 242.304 -0.547 20 70 BBIDLO NS(=O)(=O)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000159366683 384324662 /nfs/dbraw/zinc/32/46/62/384324662.db2.gz PQWNOSMSBUTKFD-MRVPVSSYSA-N 1 2 242.304 -0.547 20 70 BBIDLO COC(=O)C1([N@@H+](C)CC(N)=O)CCCC1 ZINC000159368913 345427811 /nfs/dbraw/zinc/42/78/11/345427811.db2.gz VUQLIIHMGFFREN-UHFFFAOYSA-N 1 2 214.265 -0.111 20 70 BBIDLO COC(=O)C1([N@H+](C)CC(N)=O)CCCC1 ZINC000159368913 345427810 /nfs/dbraw/zinc/42/78/10/345427810.db2.gz VUQLIIHMGFFREN-UHFFFAOYSA-N 1 2 214.265 -0.111 20 70 BBIDLO C[C@@H]1CCO[C@@H]1C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000159586348 136214484 /nfs/dbraw/zinc/21/44/84/136214484.db2.gz RNWXXECHAHSNOA-MXWKQRLJSA-N 1 2 242.319 -0.142 20 70 BBIDLO C[C@@H]1CCO[C@@H]1C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000159586348 136214483 /nfs/dbraw/zinc/21/44/83/136214483.db2.gz RNWXXECHAHSNOA-MXWKQRLJSA-N 1 2 242.319 -0.142 20 70 BBIDLO C[C@@H]1CCO[C@H]1C(=O)NC[C@@H]1C[N@@H+](C)CCO1 ZINC000159586629 136214448 /nfs/dbraw/zinc/21/44/48/136214448.db2.gz RNWXXECHAHSNOA-GMTAPVOTSA-N 1 2 242.319 -0.142 20 70 BBIDLO C[C@@H]1CCO[C@H]1C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000159586629 136214447 /nfs/dbraw/zinc/21/44/47/136214447.db2.gz RNWXXECHAHSNOA-GMTAPVOTSA-N 1 2 242.319 -0.142 20 70 BBIDLO C[C@@H]1C(=O)NCCN1CCn1cc[nH+]c1 ZINC000159795357 176046901 /nfs/dbraw/zinc/04/69/01/176046901.db2.gz YHWCSDRPDZAVDW-SECBINFHSA-N 1 2 208.265 -0.297 20 70 BBIDLO C[C@H]1C(=O)NCCN1CCn1cc[nH+]c1 ZINC000159795472 177059103 /nfs/dbraw/zinc/05/91/03/177059103.db2.gz YHWCSDRPDZAVDW-VIFPVBQESA-N 1 2 208.265 -0.297 20 70 BBIDLO Cc1cc[nH+]c(N2CCN(CC(N)=O)CC2)c1 ZINC000159831601 384362598 /nfs/dbraw/zinc/36/25/98/384362598.db2.gz DZENWRZECHIKDX-UHFFFAOYSA-N 1 2 234.303 -0.003 20 70 BBIDLO NC(=O)[C@@H]1C[N@@H+](CCOCC2CC2)CCO1 ZINC000159896859 134794139 /nfs/dbraw/zinc/79/41/39/134794139.db2.gz FYWAZQYMGZYQPR-JTQLQIEISA-N 1 2 228.292 -0.401 20 70 BBIDLO NC(=O)[C@@H]1C[N@H+](CCOCC2CC2)CCO1 ZINC000159896859 134794136 /nfs/dbraw/zinc/79/41/36/134794136.db2.gz FYWAZQYMGZYQPR-JTQLQIEISA-N 1 2 228.292 -0.401 20 70 BBIDLO NC(=O)[C@H]1C[N@@H+](CCOCC2CC2)CCO1 ZINC000159896980 345586015 /nfs/dbraw/zinc/58/60/15/345586015.db2.gz FYWAZQYMGZYQPR-SNVBAGLBSA-N 1 2 228.292 -0.401 20 70 BBIDLO NC(=O)[C@H]1C[N@H+](CCOCC2CC2)CCO1 ZINC000159896980 345586014 /nfs/dbraw/zinc/58/60/14/345586014.db2.gz FYWAZQYMGZYQPR-SNVBAGLBSA-N 1 2 228.292 -0.401 20 70 BBIDLO C[C@H](C[NH3+])NS(=O)(=O)NCC(F)(F)F ZINC000160133342 323061138 /nfs/dbraw/zinc/06/11/38/323061138.db2.gz XBHRWIMNFWHYCJ-SCSAIBSYSA-N 1 2 235.231 -0.680 20 70 BBIDLO CC(C)(C[NH3+])NS(=O)(=O)NCC(F)(F)F ZINC000160134314 488108840 /nfs/dbraw/zinc/10/88/40/488108840.db2.gz MGSHWTWCXGAFJS-UHFFFAOYSA-N 1 2 249.258 -0.290 20 70 BBIDLO C[C@@H](CC[NH3+])NS(=O)(=O)NCC(F)(F)F ZINC000160163533 343202829 /nfs/dbraw/zinc/20/28/29/343202829.db2.gz GANGPLMCQBMOLY-YFKPBYRVSA-N 1 2 249.258 -0.290 20 70 BBIDLO C[C@H](CC[NH3+])NS(=O)(=O)NCC(F)(F)F ZINC000160163664 343202881 /nfs/dbraw/zinc/20/28/81/343202881.db2.gz GANGPLMCQBMOLY-RXMQYKEDSA-N 1 2 249.258 -0.290 20 70 BBIDLO [NH3+]CCCCNS(=O)(=O)NCC(F)(F)F ZINC000160167112 323062361 /nfs/dbraw/zinc/06/23/61/323062361.db2.gz OCVJSKYKBIMSIS-UHFFFAOYSA-N 1 2 249.258 -0.288 20 70 BBIDLO [NH3+]CCCNS(=O)(=O)NCC(F)(F)F ZINC000160167915 343203068 /nfs/dbraw/zinc/20/30/68/343203068.db2.gz MKKHBOQDGLATPS-UHFFFAOYSA-N 1 2 235.231 -0.679 20 70 BBIDLO C[C@@H](C[NH3+])CNS(=O)(=O)NCC(F)(F)F ZINC000160168571 343203003 /nfs/dbraw/zinc/20/30/03/343203003.db2.gz CXHRGQSEXQYFMR-YFKPBYRVSA-N 1 2 249.258 -0.433 20 70 BBIDLO C[C@H](C[NH3+])CNS(=O)(=O)NCC(F)(F)F ZINC000160168678 343203551 /nfs/dbraw/zinc/20/35/51/343203551.db2.gz CXHRGQSEXQYFMR-RXMQYKEDSA-N 1 2 249.258 -0.433 20 70 BBIDLO C[C@@H](C[NH3+])N(C)S(=O)(=O)NCC(F)(F)F ZINC000160181084 323075359 /nfs/dbraw/zinc/07/53/59/323075359.db2.gz LJGUWEWBVFOVCO-YFKPBYRVSA-N 1 2 249.258 -0.338 20 70 BBIDLO C[C@H](C[NH3+])N(C)S(=O)(=O)NCC(F)(F)F ZINC000160181221 323062731 /nfs/dbraw/zinc/06/27/31/323062731.db2.gz LJGUWEWBVFOVCO-RXMQYKEDSA-N 1 2 249.258 -0.338 20 70 BBIDLO O=S(=O)(NCC(F)(F)F)N[C@H]1CC[NH2+]C1 ZINC000160248940 323064456 /nfs/dbraw/zinc/06/44/56/323064456.db2.gz SGIDADOMBQPGRI-YFKPBYRVSA-N 1 2 247.242 -0.665 20 70 BBIDLO Cn1nccc1C[N@H+]1CCC[C@H]1C(N)=O ZINC000160353119 356466240 /nfs/dbraw/zinc/46/62/40/356466240.db2.gz JJTZBMFMZLIPKI-VIFPVBQESA-N 1 2 208.265 -0.130 20 70 BBIDLO Cn1nccc1C[N@@H+]1CCC[C@H]1C(N)=O ZINC000160353119 356466235 /nfs/dbraw/zinc/46/62/35/356466235.db2.gz JJTZBMFMZLIPKI-VIFPVBQESA-N 1 2 208.265 -0.130 20 70 BBIDLO C[C@@H](CNS(C)(=O)=O)C[NH+]1CCOCC1 ZINC000160370656 386811609 /nfs/dbraw/zinc/81/16/09/386811609.db2.gz DRDVMOFLNXWITL-VIFPVBQESA-N 1 2 236.337 -0.496 20 70 BBIDLO C[C@H](CNS(C)(=O)=O)C[NH+]1CCOCC1 ZINC000160370772 386813566 /nfs/dbraw/zinc/81/35/66/386813566.db2.gz DRDVMOFLNXWITL-SECBINFHSA-N 1 2 236.337 -0.496 20 70 BBIDLO CO[C@@H](C)C(=O)N1CC[NH+](CCO)CC1 ZINC000160514048 388071824 /nfs/dbraw/zinc/07/18/24/388071824.db2.gz WTWDIQIECRMHOA-VIFPVBQESA-N 1 2 216.281 -0.842 20 70 BBIDLO CO[C@H](C)C(=O)N1CC[NH+](CCO)CC1 ZINC000160514173 361317656 /nfs/dbraw/zinc/31/76/56/361317656.db2.gz WTWDIQIECRMHOA-SECBINFHSA-N 1 2 216.281 -0.842 20 70 BBIDLO C[NH2+]CCN(C)S(=O)(=O)NCC(F)(F)F ZINC000160515581 343203491 /nfs/dbraw/zinc/20/34/91/343203491.db2.gz FYQQOZQCGIWTQH-UHFFFAOYSA-N 1 2 249.258 -0.466 20 70 BBIDLO COCC[NH+](CCOC)Cc1nncn1C ZINC000160708430 323103728 /nfs/dbraw/zinc/10/37/28/323103728.db2.gz BOYPEIGQSWJDCN-UHFFFAOYSA-N 1 2 228.296 -0.090 20 70 BBIDLO CNS(=O)(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000160784901 362234453 /nfs/dbraw/zinc/23/44/53/362234453.db2.gz DRKXAICQISGNEA-UHFFFAOYSA-N 1 2 204.255 -0.694 20 70 BBIDLO CCNS(=O)(=O)N(C)Cc1[nH]cc[nH+]1 ZINC000160785053 362233775 /nfs/dbraw/zinc/23/37/75/362233775.db2.gz KDNRVJBFCVLTHF-UHFFFAOYSA-N 1 2 218.282 -0.304 20 70 BBIDLO CN(Cc1[nH]cc[nH+]1)S(=O)(=O)NC1CC1 ZINC000160785260 362234015 /nfs/dbraw/zinc/23/40/15/362234015.db2.gz RYHWRHBMBYOGSE-UHFFFAOYSA-N 1 2 230.293 -0.162 20 70 BBIDLO CCCNS(=O)(=O)NCc1[nH]cc[nH+]1 ZINC000160786287 362241047 /nfs/dbraw/zinc/24/10/47/362241047.db2.gz FVVMCTQBWGLTLX-UHFFFAOYSA-N 1 2 218.282 -0.256 20 70 BBIDLO CC(C)NS(=O)(=O)NCc1[nH]cc[nH+]1 ZINC000160786434 362240727 /nfs/dbraw/zinc/24/07/27/362240727.db2.gz MDLYDJDXOSVKOB-UHFFFAOYSA-N 1 2 218.282 -0.258 20 70 BBIDLO O=S(=O)(NCc1[nH]cc[nH+]1)NC1CC1 ZINC000160786802 362241144 /nfs/dbraw/zinc/24/11/44/362241144.db2.gz ASKBXSKCUBRJBY-UHFFFAOYSA-N 1 2 216.266 -0.504 20 70 BBIDLO CC(C)NS(=O)(=O)NCc1c[nH]c[nH+]1 ZINC000160788487 358561261 /nfs/dbraw/zinc/56/12/61/358561261.db2.gz QPOGARRVOJXJRP-UHFFFAOYSA-N 1 2 218.282 -0.258 20 70 BBIDLO CC(C)NS(=O)(=O)NCc1c[nH+]c[nH]1 ZINC000160788487 358561258 /nfs/dbraw/zinc/56/12/58/358561258.db2.gz QPOGARRVOJXJRP-UHFFFAOYSA-N 1 2 218.282 -0.258 20 70 BBIDLO [NH3+][C@@H]1CCN(S(=O)(=O)NCC(F)(F)F)C1 ZINC000160836886 323136387 /nfs/dbraw/zinc/13/63/87/323136387.db2.gz LGRLIDOMHXKWAT-RXMQYKEDSA-N 1 2 247.242 -0.584 20 70 BBIDLO [NH3+][C@H]1CCN(S(=O)(=O)NCC(F)(F)F)C1 ZINC000160837034 323136488 /nfs/dbraw/zinc/13/64/88/323136488.db2.gz LGRLIDOMHXKWAT-YFKPBYRVSA-N 1 2 247.242 -0.584 20 70 BBIDLO C[NH2+]CCNS(=O)(=O)NCC(F)(F)F ZINC000160842459 343203840 /nfs/dbraw/zinc/20/38/40/343203840.db2.gz GTRHRLFFYGZKJB-UHFFFAOYSA-N 1 2 235.231 -0.808 20 70 BBIDLO CC[NH2+]CCNS(=O)(=O)NCC(F)(F)F ZINC000160843321 323136593 /nfs/dbraw/zinc/13/65/93/323136593.db2.gz VCYSAYKJMUBKJA-UHFFFAOYSA-N 1 2 249.258 -0.418 20 70 BBIDLO C[C@H]([NH3+])CCNS(=O)(=O)NCC(F)(F)F ZINC000160849140 323136801 /nfs/dbraw/zinc/13/68/01/323136801.db2.gz NYGOFDKOMXEILC-YFKPBYRVSA-N 1 2 249.258 -0.290 20 70 BBIDLO C[C@@H]([NH3+])CCNS(=O)(=O)NCC(F)(F)F ZINC000160849286 323136867 /nfs/dbraw/zinc/13/68/67/323136867.db2.gz NYGOFDKOMXEILC-RXMQYKEDSA-N 1 2 249.258 -0.290 20 70 BBIDLO CC(C)([NH3+])CNS(=O)(=O)NCC(F)(F)F ZINC000160939797 323139520 /nfs/dbraw/zinc/13/95/20/323139520.db2.gz JRKNNHOXSJXIBI-UHFFFAOYSA-N 1 2 249.258 -0.290 20 70 BBIDLO CCCNS(=O)(=O)NCC(F)(F)C[NH3+] ZINC000160969774 361334155 /nfs/dbraw/zinc/33/41/55/361334155.db2.gz JCESEMLANIDHSN-UHFFFAOYSA-N 1 2 231.268 -0.586 20 70 BBIDLO CC(C)NS(=O)(=O)NCC(F)(F)C[NH3+] ZINC000160970331 167126061 /nfs/dbraw/zinc/12/60/61/167126061.db2.gz BHKXZCFADLAWCA-UHFFFAOYSA-N 1 2 231.268 -0.587 20 70 BBIDLO Cc1nc(N2CCN(C(=O)CO)CC2)cc[nH+]1 ZINC000160972466 132444569 /nfs/dbraw/zinc/44/45/69/132444569.db2.gz IFAKMGGWPTXYKL-UHFFFAOYSA-N 1 2 236.275 -0.574 20 70 BBIDLO C[C@@H](CO)SCC(=O)N1CC[NH+](C)CC1 ZINC000161003329 344375144 /nfs/dbraw/zinc/37/51/44/344375144.db2.gz BWZKSPAVURQYQI-VIFPVBQESA-N 1 2 232.349 -0.126 20 70 BBIDLO C[C@H](CO)SCC(=O)N1CC[NH+](C)CC1 ZINC000161003463 344375074 /nfs/dbraw/zinc/37/50/74/344375074.db2.gz BWZKSPAVURQYQI-SECBINFHSA-N 1 2 232.349 -0.126 20 70 BBIDLO O=C(CCn1cc[nH+]c1)NC1(CO)CC1 ZINC000161074198 385116941 /nfs/dbraw/zinc/11/69/41/385116941.db2.gz HJMDPQIUDPJYFA-UHFFFAOYSA-N 1 2 209.249 -0.086 20 70 BBIDLO COCC[N@@H+](CCO)Cc1ccn(C)n1 ZINC000161280945 174294449 /nfs/dbraw/zinc/29/44/49/174294449.db2.gz RKJFJJTWCVENPW-UHFFFAOYSA-N 1 2 213.281 -0.139 20 70 BBIDLO COCC[N@H+](CCO)Cc1ccn(C)n1 ZINC000161280945 174294448 /nfs/dbraw/zinc/29/44/48/174294448.db2.gz RKJFJJTWCVENPW-UHFFFAOYSA-N 1 2 213.281 -0.139 20 70 BBIDLO