smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H]([NH2+]CCCN1CCCC1)c1cc(O)ccc1O ZINC000020129059 171016098 /nfs/dbraw/zinc/01/60/98/171016098.db2.gz VHBSQADZSRIANA-GFCCVEGCSA-N 1 3 264.369 2.234 10 10 CECEHO [NH3+]Cc1ccc(N2CCN(C3CCCC3)CC2)cc1 ZINC000020265961 295278303 /nfs/dbraw/zinc/27/83/03/295278303.db2.gz FBCWQUWYPBGFEJ-UHFFFAOYSA-N 1 3 259.397 2.210 10 10 CECEHO C[NH2+]Cc1ccc(N2CCN(C(C)C)CC2)c(C)c1 ZINC000050560488 522120453 /nfs/dbraw/zinc/12/04/53/522120453.db2.gz SARCULLDZQPVKB-UHFFFAOYSA-N 1 3 261.413 2.245 10 10 CECEHO C[NH2+]C[C@H]1CCN([C@H](C)c2ccc(N(C)C)cc2)C1 ZINC000071141753 176039619 /nfs/dbraw/zinc/03/96/19/176039619.db2.gz LCCFFGMMMDCHNG-ZIAGYGMSSA-N 1 3 261.413 2.355 10 10 CECEHO CC[NH2+]Cc1ccc(N2CCCN(C)CC2)c(C)c1 ZINC000050560009 519997472 /nfs/dbraw/zinc/99/74/72/519997472.db2.gz PEQORYQZZHGOQV-UHFFFAOYSA-N 1 3 261.413 2.246 10 10 CECEHO CN(C)c1ccc(CN(C)[C@H]2CCC[NH2+]CC2)cc1 ZINC000231463007 639857173 /nfs/dbraw/zinc/85/71/73/639857173.db2.gz UUUQOGIAVGZZRH-INIZCTEOSA-N 1 3 261.413 2.327 10 10 CECEHO CCCN1CCN(c2ccc(C[NH2+]C)cc2C)CC1 ZINC000050559977 519860336 /nfs/dbraw/zinc/86/03/36/519860336.db2.gz JJWKCXFMDSVJEE-UHFFFAOYSA-N 1 3 261.413 2.246 10 10 CECEHO C[NH2+]C[C@H]1CCN([C@@H](C)c2ccc(N(C)C)cc2)C1 ZINC000071141751 176039436 /nfs/dbraw/zinc/03/94/36/176039436.db2.gz LCCFFGMMMDCHNG-UONOGXRCSA-N 1 3 261.413 2.355 10 10 CECEHO C[NH2+]C[C@H]1CCN([C@@H](C)c2cc(OC)ccc2O)C1 ZINC000071141805 176039927 /nfs/dbraw/zinc/03/99/27/176039927.db2.gz WJLSKHRIVSQLGL-NWDGAFQWSA-N 1 3 264.369 2.003 10 10 CECEHO CC[C@H](C)N1CCN(c2ccc(C[NH3+])c(C)c2)CC1 ZINC000055068609 523960742 /nfs/dbraw/zinc/96/07/42/523960742.db2.gz GNUYFZGGNBRJFX-AWEZNQCLSA-N 1 3 261.413 2.374 10 10 CECEHO CC[C@@H](C)N1CCN(c2ccc(C[NH3+])c(C)c2)CC1 ZINC000055068607 522133877 /nfs/dbraw/zinc/13/38/77/522133877.db2.gz GNUYFZGGNBRJFX-CQSZACIVSA-N 1 3 261.413 2.374 10 10 CECEHO Nc1cc(C[NH+]2CCCC2)c([O-])c(C[NH+]2CCCC2)c1 ZINC000027883080 361661502 /nfs/dbraw/zinc/66/15/02/361661502.db2.gz ZCVLBPMYDFQUBD-UHFFFAOYSA-N 1 3 275.396 2.166 10 10 CECEHO CN(c1ccc(C[NH3+])cc1Cl)[C@@H]1CCCN(C)C1 ZINC000062793159 523637493 /nfs/dbraw/zinc/63/74/93/523637493.db2.gz OTORZTYQXBEILS-GFCCVEGCSA-N 1 3 267.804 2.329 10 10 CECEHO CN(C)c1ccc(CN(C)[C@@H]2CCC[NH2+]CC2)cc1 ZINC000231462983 639856976 /nfs/dbraw/zinc/85/69/76/639856976.db2.gz UUUQOGIAVGZZRH-MRXNPFEDSA-N 1 3 261.413 2.327 10 10 CECEHO C[NH2+]C[C@H]1CCN([C@H](C)c2cc(OC)ccc2O)C1 ZINC000071141806 176040431 /nfs/dbraw/zinc/04/04/31/176040431.db2.gz WJLSKHRIVSQLGL-VXGBXAGGSA-N 1 3 264.369 2.003 10 10 CECEHO C[NH2+]Cc1ccc(N(C)C2CCN(C)CC2)cc1C ZINC000050581360 522120513 /nfs/dbraw/zinc/12/05/13/522120513.db2.gz RIHOHJPUWLWBJH-UHFFFAOYSA-N 1 3 261.413 2.245 10 10 CECEHO CCOc1cccc(CN(C)[C@H]2CCC[NH2+]CC2)c1O ZINC000231455995 639854137 /nfs/dbraw/zinc/85/41/37/639854137.db2.gz DQBGSOLWYUXAOA-AWEZNQCLSA-N 1 3 278.396 2.365 10 10 CECEHO CN(c1ccc(C[NH3+])cc1Cl)[C@H]1CCCN(C)C1 ZINC000062793158 523637131 /nfs/dbraw/zinc/63/71/31/523637131.db2.gz OTORZTYQXBEILS-LBPRGKRZSA-N 1 3 267.804 2.329 10 10 CECEHO CCCN(CCN(C)C)c1ccc(C[NH2+]C)c(C)c1 ZINC000050584818 521659079 /nfs/dbraw/zinc/65/90/79/521659079.db2.gz DBPRKBJVDABHLN-UHFFFAOYSA-N 1 3 263.429 2.492 10 10 CECEHO C[C@H]([NH2+]CCCN1CCCC1)c1cc(O)ccc1O ZINC000020129060 171016486 /nfs/dbraw/zinc/01/64/86/171016486.db2.gz VHBSQADZSRIANA-LBPRGKRZSA-N 1 3 264.369 2.234 10 10 CECEHO CCOc1cccc(CN(C)[C@@H]2CCC[NH2+]CC2)c1O ZINC000231455967 639855367 /nfs/dbraw/zinc/85/53/67/639855367.db2.gz DQBGSOLWYUXAOA-CQSZACIVSA-N 1 3 278.396 2.365 10 10 CECEHO