smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1ccc(N2C(=O)[N-]C(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1 ZINC000100798953 206225360 /nfs/dbraw/zinc/22/53/60/206225360.db2.gz KLZIDQSITBCXOB-DTQAZKPQSA-N 0 2 372.425 0.638 50 10 FCCALN COc1ccc(N2C(=O)[N-]C(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1 ZINC000019997081 487607953 /nfs/dbraw/zinc/60/79/53/487607953.db2.gz WWWRCKXQWMDOBL-NTCAYCPXSA-N 0 2 374.397 0.084 50 10 FCCALN O=C(CN1CCN(c2ncccn2)CC1)NCc1cc([N+](=O)[O-])ccc1O ZINC000024166952 487642679 /nfs/dbraw/zinc/64/26/79/487642679.db2.gz RZATZEDQFJOCCP-UHFFFAOYSA-N 0 2 372.385 0.529 50 10 FCCALN COc1cccc(N2C(=O)[N-]C(=O)C(=CNCC[NH+]3CCOCC3)C2=O)c1 ZINC000019997173 526140915 /nfs/dbraw/zinc/14/09/15/526140915.db2.gz XTQKYRDKBQEKBZ-QINSGFPZSA-N 0 2 374.397 0.084 50 10 FCCALN Cc1ccccc1N1C(=O)NC(=O)C(=CNCC[NH+]2CCOCC2)C1=O ZINC000100764071 132233199 /nfs/dbraw/zinc/23/31/99/132233199.db2.gz MNDHSHLBMIMXGH-WYMLVPIESA-N 0 2 358.398 0.384 50 10 FCCALN Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNCC[NH+]2CCOCC2)C1=O ZINC000100764071 132233200 /nfs/dbraw/zinc/23/32/00/132233200.db2.gz MNDHSHLBMIMXGH-WYMLVPIESA-N 0 2 358.398 0.384 50 10 FCCALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=CNN1CCOCC1 ZINC000017139087 487597180 /nfs/dbraw/zinc/59/71/80/487597180.db2.gz YYFXAQCUYLDBEC-KTKRTIGZSA-N 0 2 350.762 0.848 50 10 FCCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CN[C@H]1C=CS(=O)(=O)C1 ZINC000020623112 487610935 /nfs/dbraw/zinc/61/09/35/487610935.db2.gz GBOAZDATRQVYKG-QVIVLVACSA-N 0 2 365.342 0.193 50 10 FCCALN COc1cccc(N2C(=O)NC(=O)C(=CNCC[NH+]3CCOCC3)C2=O)c1 ZINC000100778296 132233150 /nfs/dbraw/zinc/23/31/50/132233150.db2.gz XTQKYRDKBQEKBZ-NTCAYCPXSA-N 0 2 374.397 0.084 50 10 FCCALN COc1cccc(N2C(=O)[N-]C(=O)C(=CNCC[NH+]3CCOCC3)C2=O)c1 ZINC000100778296 132233151 /nfs/dbraw/zinc/23/31/51/132233151.db2.gz XTQKYRDKBQEKBZ-NTCAYCPXSA-N 0 2 374.397 0.084 50 10 FCCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CN[C@@H]1C=CS(=O)(=O)C1 ZINC000020623115 487611230 /nfs/dbraw/zinc/61/12/30/487611230.db2.gz GBOAZDATRQVYKG-CEXMDJMXSA-N 0 2 365.342 0.193 50 10 FCCALN O=c1[nH]c(=S)[nH]c(O)c1C=CC=CC=C1C(=O)NC(=S)NC1=O ZINC000005220203 207089051 /nfs/dbraw/zinc/08/90/51/207089051.db2.gz VQEXRNPMSNIPEO-NRNIAZNESA-N 0 2 350.381 0.165 50 10 FCCALN O=C1NC(=O)C(=Cc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)C(=O)N1 ZINC000009046213 207254612 /nfs/dbraw/zinc/25/46/12/207254612.db2.gz OBHYHTLROLBKLV-UHFFFAOYSA-N 0 2 354.278 0.026 50 10 FCCALN Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNCC[NH+]2CCOCC2)C1=O ZINC000019994943 487608138 /nfs/dbraw/zinc/60/81/38/487608138.db2.gz MNDHSHLBMIMXGH-OWBHPGMISA-N 0 2 358.398 0.384 50 10 FCCALN CC(CO)(CO)NC=C1C(=O)NC(=O)N(c2cccc3ccccc32)C1=O ZINC000002288753 535175238 /nfs/dbraw/zinc/17/52/38/535175238.db2.gz XVGHRKKWCIBCIY-ZROIWOOFSA-N 0 2 369.377 0.639 50 10 FCCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCCCO ZINC000019595332 675432824 /nfs/dbraw/zinc/43/28/24/675432824.db2.gz OJLZOERRGLHYOM-FLIBITNWSA-N 0 2 368.187 0.888 50 10 FCCALN O=C1NC(=O)c2cc(-c3ccc(C=C4C(=O)NC(=O)NC4=O)o3)ccc21 ZINC000001187263 487469946 /nfs/dbraw/zinc/46/99/46/487469946.db2.gz SBTHMTCCJMUMQM-UHFFFAOYSA-N 0 2 351.274 0.580 50 10 FCCALN Cc1cccc(N2C(=O)[N-]C(=O)C(=CNCC[NH+]3CCOCC3)C2=O)c1 ZINC000102412127 1245302245 /nfs/dbraw/zinc/30/22/45/1245302245.db2.gz GTFRIODOKQMPJJ-QINSGFPZSA-N 0 2 358.398 0.384 50 10 FCCALN Cc1ccc(N2C(=O)[N-]C(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1 ZINC000019994468 487608112 /nfs/dbraw/zinc/60/81/12/487608112.db2.gz ANSJFHNKIGZIAD-QINSGFPZSA-N 0 2 358.398 0.384 50 10 FCCALN CCc1ccc(N2C(=O)[N-]C(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1 ZINC000020025750 487607917 /nfs/dbraw/zinc/60/79/17/487607917.db2.gz KLZIDQSITBCXOB-SSZFMOIBSA-N 0 2 372.425 0.638 50 10 FCCALN CC(CO)(CO)NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000002286483 535175303 /nfs/dbraw/zinc/17/53/03/535175303.db2.gz ZQTGJSNQYXXWSM-IZZDOVSWSA-N 0 2 353.762 0.140 50 10 FCCALN O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000019997599 487607906 /nfs/dbraw/zinc/60/79/06/487607906.db2.gz LUBHSASGXXGQIV-QXMHVHEDSA-N 0 2 362.361 0.214 50 10 FCCALN COc1ccc(N2CCN(C(=O)N[C@@H](Cc3c[nH+]c[nH]3)C(=O)[O-])CC2)cc1 ZINC000426490234 489570880 /nfs/dbraw/zinc/57/08/80/489570880.db2.gz MNYIVYAJQHQTLP-INIZCTEOSA-N 0 2 373.413 0.946 50 10 FCCALN COc1ccc(N2CCN(C(=O)N[C@@H](Cc3c[nH]c[nH+]3)C(=O)[O-])CC2)cc1 ZINC000426490234 489570882 /nfs/dbraw/zinc/57/08/82/489570882.db2.gz MNYIVYAJQHQTLP-INIZCTEOSA-N 0 2 373.413 0.946 50 10 FCCALN O=C1NC(=O)N(c2ccccc2F)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000100781683 132233138 /nfs/dbraw/zinc/23/31/38/132233138.db2.gz LUBHSASGXXGQIV-VAWYXSNFSA-N 0 2 362.361 0.214 50 10 FCCALN O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000100781683 132233139 /nfs/dbraw/zinc/23/31/39/132233139.db2.gz LUBHSASGXXGQIV-VAWYXSNFSA-N 0 2 362.361 0.214 50 10 FCCALN CC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101765926 222283761 /nfs/dbraw/zinc/28/37/61/222283761.db2.gz GNMPOBVQCFTYMP-AWEZNQCLSA-N 0 2 371.397 0.543 50 10 FCCALN CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101765926 222283764 /nfs/dbraw/zinc/28/37/64/222283764.db2.gz GNMPOBVQCFTYMP-AWEZNQCLSA-N 0 2 371.397 0.543 50 10 FCCALN CC(=O)N1N=C(c2c(O)[nH]c(=O)n(C)c2=O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101765931 222284232 /nfs/dbraw/zinc/28/42/32/222284232.db2.gz GNMPOBVQCFTYMP-CQSZACIVSA-N 0 2 371.397 0.543 50 10 FCCALN CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(C)c2O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101765931 222284235 /nfs/dbraw/zinc/28/42/35/222284235.db2.gz GNMPOBVQCFTYMP-CQSZACIVSA-N 0 2 371.397 0.543 50 10 FCCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNNCCO ZINC000006926381 487500455 /nfs/dbraw/zinc/50/04/55/487500455.db2.gz JIUHRRJOQSDQCC-JXMROGBWSA-N 0 2 369.175 0.843 50 10 FCCALN Cc1ccc(N2C(=O)[N-]C(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1 ZINC000100459853 132232811 /nfs/dbraw/zinc/23/28/11/132232811.db2.gz ANSJFHNKIGZIAD-NTCAYCPXSA-N 0 2 358.398 0.384 50 10 FCCALN Cc1ccc(N2C(=O)[N-]C(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1C ZINC000019358816 487603871 /nfs/dbraw/zinc/60/38/71/487603871.db2.gz CWEDUVSMHUCWSW-VBKFSLOCSA-N 0 2 372.425 0.692 50 10 FCCALN COc1ccc(N2N=C(C)C(=Cc3c(O)[nH]c(=O)n(C)c3=O)C2=O)cc1 ZINC000017150092 220207538 /nfs/dbraw/zinc/20/75/38/220207538.db2.gz VENPPKPZSIYZPT-WQLSENKSSA-N 0 2 356.338 0.594 50 10 FCCALN COc1ccc(N2N=C(C)C(=Cc3c(=O)[nH]c(=O)n(C)c3O)C2=O)cc1 ZINC000017150092 220207542 /nfs/dbraw/zinc/20/75/42/220207542.db2.gz VENPPKPZSIYZPT-WQLSENKSSA-N 0 2 356.338 0.594 50 10 FCCALN COc1ccc(N2N=C(C)C(=Cc3c(O)[nH]c(=O)n(C)c3=O)C2=O)cc1 ZINC000103732224 488503114 /nfs/dbraw/zinc/50/31/14/488503114.db2.gz VENPPKPZSIYZPT-XYOKQWHBSA-N 0 2 356.338 0.594 50 10 FCCALN COc1ccc(N2N=C(C)C(=Cc3c(=O)[nH]c(=O)n(C)c3O)C2=O)cc1 ZINC000103732224 488503116 /nfs/dbraw/zinc/50/31/16/488503116.db2.gz VENPPKPZSIYZPT-XYOKQWHBSA-N 0 2 356.338 0.594 50 10 FCCALN O=C1NC(=O)C(=CN=c2[nH]c3ccccc3nc2N2CCCC2)C(=O)N1 ZINC000006585454 487495958 /nfs/dbraw/zinc/49/59/58/487495958.db2.gz MPCOCFWGPWRMTC-UHFFFAOYSA-N 0 2 352.354 0.892 50 10 FCCALN Cc1ccc(N2C(=O)[N-]C(=O)C(=CNCC[NH+]3CCOCC3)C2=O)cc1C ZINC000101085789 132233533 /nfs/dbraw/zinc/23/35/33/132233533.db2.gz CWEDUVSMHUCWSW-FOWTUZBSSA-N 0 2 372.425 0.692 50 10 FCCALN Cc1cccc(N2C(=O)[N-]C(=O)C(=CNCC[NH+]3CCOCC3)C2=O)c1 ZINC000019949967 524534362 /nfs/dbraw/zinc/53/43/62/524534362.db2.gz GTFRIODOKQMPJJ-NTCAYCPXSA-N 0 2 358.398 0.384 50 10 FCCALN CC(CO)(CO)NC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000100497816 535176089 /nfs/dbraw/zinc/17/60/89/535176089.db2.gz ZQTGJSNQYXXWSM-WDZFZDKYSA-N 0 2 353.762 0.140 50 10 FCCALN COc1ccccc1N1C(=O)[N-]C(=O)C(=CNCC[NH+]2CCOCC2)C1=O ZINC000019995146 524534817 /nfs/dbraw/zinc/53/48/17/524534817.db2.gz BSJRGKADJUNXJX-OUKQBFOZSA-N 0 2 374.397 0.084 50 10 FCCALN