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[C@]1(CO)O[C@@H](n2cc(Cl)c(=O)[n-]c2=O)C[C@@H]1O ZINC000005828061 170144515 /nfs/dbraw/zinc/14/45/15/170144515.db2.gz WNQRXEJSTSWURD-VAOFZXAKSA-N -1 3 286.671 -1.166 1 30 CAEFHM N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CS)C(=O)[O-] ZINC000034526795 571751438 /nfs/dbraw/zinc/75/14/38/571751438.db2.gz MAJYPBAJPNUFPV-BQBZGAKWSA-N -1 3 258.303 -1.221 1 30 endogenous,in-man CAEFHM N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)[O-] ZINC000034526795 571751441 /nfs/dbraw/zinc/75/14/41/571751441.db2.gz MAJYPBAJPNUFPV-BQBZGAKWSA-N -1 3 258.303 -1.221 1 30 endogenous,in-man CAEFHM N[C@H](Cc1c[nH]cn1)C(=O)N[C@@H](CS)C(=O)[O-] ZINC000050027850 571769771 /nfs/dbraw/zinc/76/97/71/571769771.db2.gz MAJYPBAJPNUFPV-RQJHMYQMSA-N -1 3 258.303 -1.221 1 30 endogenous,in-man CAEFHM N[C@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(=O)[O-] ZINC000050027850 571769772 /nfs/dbraw/zinc/76/97/72/571769772.db2.gz MAJYPBAJPNUFPV-RQJHMYQMSA-N -1 3 258.303 -1.221 1 30 endogenous,in-man CAEFHM NC(=[NH2+])NCCC[C@@H](N)C(=O)NC(CC(=O)[O-])C(=O)[O-] ZINC000100385891 574417326 /nfs/dbraw/zinc/41/73/26/574417326.db2.gz JWTGYKYTDROIJP-RXMQYKEDSA-N -1 3 289.292 -1.757 1 30 endogenous,in-vitro CAEFHM NC(=[NH2+])NCCC[C@H](N)C(=O)NC(CC(=O)[O-])C(=O)[O-] ZINC000100385896 574417348 /nfs/dbraw/zinc/41/73/48/574417348.db2.gz JWTGYKYTDROIJP-YFKPBYRVSA-N -1 3 289.292 -1.757 1 30 endogenous,in-vitro CAEFHM C#C[C@]1(CO)O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O ZINC000005828062 170144431 /nfs/dbraw/zinc/14/44/31/170144431.db2.gz MHWLGEGZFMYHPW-VAOFZXAKSA-N -1 3 270.216 -1.680 1 30 CAEFHM O=C(CNS(=O)(=O)C1=CC=CC2=CCC(=O)CN21)N[O-] ZINC000055685113 526883582 /nfs/dbraw/zinc/88/35/82/526883582.db2.gz JQWAMSPPHCZBMQ-UHFFFAOYSA-N -1 3 299.308 -1.019 1 30 CAEFHM N[C@@H](C[C@@H](O)C(=O)N[C@@H]1OCC=C1CO)C(=O)[O-] ZINC000014635158 571717432 /nfs/dbraw/zinc/71/74/32/571717432.db2.gz FKPGGSOHTXQOGP-LKEWCRSYSA-N -1 3 260.246 -1.619 1 30 endogenous,in-man CAEFHM N[C@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050027551 571768471 /nfs/dbraw/zinc/76/84/71/571768471.db2.gz LVNMAAGSAUGNIC-RNFRBKRXSA-N -1 3 258.303 -1.221 1 30 endogenous,in-man CAEFHM N[C@H](CS)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000050027551 571768475 /nfs/dbraw/zinc/76/84/75/571768475.db2.gz LVNMAAGSAUGNIC-RNFRBKRXSA-N -1 3 258.303 -1.221 1 30 endogenous,in-man CAEFHM NC(=[NH2+])NCCCC(NC(=O)[C@@H](N)CC(=O)[O-])C(=O)[O-] ZINC000069486492 574415734 /nfs/dbraw/zinc/41/57/34/574415734.db2.gz NMFDYTQCGYSTEL-YFKPBYRVSA-N -1 3 289.292 -1.757 1 30 endogenous,in-vitro CAEFHM C#C[C@]1(O)[C@@H](O)[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@@H]1CO ZINC000096902803 185128755 /nfs/dbraw/zinc/12/87/55/185128755.db2.gz RXMHNLRVIZFETP-YRCORFKGSA-N -1 3 286.215 -2.709 1 30 CAEFHM C#C[C@]1(CO)O[C@@H](n2cnc3c2nc[n-]c3=O)C[C@@H]1O ZINC000005828053 170144358 /nfs/dbraw/zinc/14/43/58/170144358.db2.gz MUTAKMKPKAHXMQ-JOAULVNJSA-N -1 3 276.252 -1.236 1 30 CAEFHM C=C1[C@@H](O)[C@@H](CO)O[C@H]1n1cc(Cl)c(=O)[n-]c1=O ZINC000027903403 171537935 /nfs/dbraw/zinc/53/79/35/171537935.db2.gz JZLACCZKTTXRTJ-ZXFLCMHBSA-N -1 3 274.660 -1.003 1 30 CAEFHM N[C@@H](C[C@H](O)C(=O)N[C@H]1OCC=C1CO)C(=O)[O-] ZINC000086031147 560065960 /nfs/dbraw/zinc/06/59/60/560065960.db2.gz FKPGGSOHTXQOGP-ZKWXMUAHSA-N -1 3 260.246 -1.619 1 30 biogenic,in-man CAEFHM N[C@H](Cc1c[nH]cn1)C(=O)N[C@H](CS)C(=O)[O-] ZINC000050027860 571769576 /nfs/dbraw/zinc/76/95/76/571769576.db2.gz MAJYPBAJPNUFPV-RNFRBKRXSA-N -1 3 258.303 -1.221 1 30 endogenous,in-man CAEFHM N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CS)C(=O)[O-] ZINC000050027860 571769580 /nfs/dbraw/zinc/76/95/80/571769580.db2.gz MAJYPBAJPNUFPV-RNFRBKRXSA-N -1 3 258.303 -1.221 1 30 endogenous,in-man CAEFHM N[C@H](CS)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050027516 571767512 /nfs/dbraw/zinc/76/75/12/571767512.db2.gz LVNMAAGSAUGNIC-RQJHMYQMSA-N -1 3 258.303 -1.221 1 30 endogenous,in-man CAEFHM N[C@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000050027516 571767517 /nfs/dbraw/zinc/76/75/17/571767517.db2.gz LVNMAAGSAUGNIC-RQJHMYQMSA-N -1 3 258.303 -1.221 1 30 endogenous,in-man CAEFHM C=C1[C@H](n2cnc3c2nc[n-]c3=O)O[C@H](CO)[C@H]1O ZINC000096904368 185127497 /nfs/dbraw/zinc/12/74/97/185127497.db2.gz QVYKLGFZEWRBLU-CDOJRTKCSA-N -1 3 264.241 -1.074 1 30 CAEFHM C=C1[C@H](O)[C@H](O)CO[C@@H]1n1cc(F)c(=O)[n-]c1=O ZINC000071330775 176124426 /nfs/dbraw/zinc/12/44/26/176124426.db2.gz UXYOZHSRSIIWTB-FJXKBIBVSA-N -1 3 258.205 -1.518 1 30 CAEFHM O=C(N[O-])[C@H](CO)NC(=O)[C@@H]1Cc2ccccc2CN1 ZINC000072114443 176318522 /nfs/dbraw/zinc/31/85/22/176318522.db2.gz NIMYBAVTVOQYAS-QWRGUYRKSA-N -1 3 279.296 -1.317 1 30 CAEFHM N[C@@H](CS)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000050027082 571766326 /nfs/dbraw/zinc/76/63/26/571766326.db2.gz LVNMAAGSAUGNIC-NKWVEPMBSA-N -1 3 258.303 -1.221 1 30 endogenous,in-man CAEFHM N[C@@H](CS)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000050027082 571766328 /nfs/dbraw/zinc/76/63/28/571766328.db2.gz LVNMAAGSAUGNIC-NKWVEPMBSA-N -1 3 258.303 -1.221 1 30 endogenous,in-man CAEFHM N[C@@H](C[C@H](O)C(=O)N[C@@H]1OCC=C1CO)C(=O)[O-] ZINC000014635162 571717364 /nfs/dbraw/zinc/71/73/64/571717364.db2.gz FKPGGSOHTXQOGP-ACLDMZEESA-N -1 3 260.246 -1.619 1 30 endogenous,in-man CAEFHM N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CS)C(=O)[O-] ZINC000050027106 571766478 /nfs/dbraw/zinc/76/64/78/571766478.db2.gz MAJYPBAJPNUFPV-NKWVEPMBSA-N -1 3 258.303 -1.221 1 30 endogenous,in-man CAEFHM N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CS)C(=O)[O-] ZINC000050027106 571766480 /nfs/dbraw/zinc/76/64/80/571766480.db2.gz MAJYPBAJPNUFPV-NKWVEPMBSA-N -1 3 258.303 -1.221 1 30 endogenous,in-man CAEFHM NC(=[NH2+])NCCCC(NC(=O)[C@H](N)CC(=O)[O-])C(=O)[O-] ZINC000069486490 574415700 /nfs/dbraw/zinc/41/57/00/574415700.db2.gz NMFDYTQCGYSTEL-RXMQYKEDSA-N -1 3 289.292 -1.757 1 30 endogenous,in-vitro CAEFHM