smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(S(=O)(=O)[N-]N=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])c(=O)n(C)c1=O ZINC000771888839 1070282675 /nfs/dbraw/zinc/28/26/75/1070282675.db2.gz HQJVMPYQDXTOBW-UHFFFAOYSA-N -2 0 417.787 -0.336 20 30 HBEDRL Cn1cc(S(=O)(=O)[N-]N=Cc2cccc(OCCC(=O)[O-])c2)c(=O)n(C)c1=O ZINC000771890060 1070282701 /nfs/dbraw/zinc/28/27/01/1070282701.db2.gz MTVWPOLXCGLYCD-UHFFFAOYSA-N -2 0 410.408 -0.750 20 30 HBEDRL CC(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc(OCC(=O)[O-])c1 ZINC000771890999 1070283212 /nfs/dbraw/zinc/28/32/12/1070283212.db2.gz QMUXXAWGJJXTPP-UHFFFAOYSA-N -2 0 410.408 -0.750 20 30 HBEDRL C[C@H](Oc1cccc(C=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1)C(=O)[O-] ZINC000771891344 1070282950 /nfs/dbraw/zinc/28/29/50/1070282950.db2.gz MSXNEAKYVIWFGQ-JTQLQIEISA-N -2 0 410.408 -0.752 20 30 HBEDRL C[C@@H](Oc1cccc(C=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)c1)C(=O)[O-] ZINC000771891345 1070283251 /nfs/dbraw/zinc/28/32/51/1070283251.db2.gz MSXNEAKYVIWFGQ-SNVBAGLBSA-N -2 0 410.408 -0.752 20 30 HBEDRL Cc1c(C(=O)[O-])oc2c1C(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)CCC2 ZINC000771896870 1070285373 /nfs/dbraw/zinc/28/53/73/1070285373.db2.gz JXEDSKYDZDDIPS-UHFFFAOYSA-N -2 0 410.408 -0.297 20 30 HBEDRL Cn1cc(S(=O)(=O)[N-]N=Cc2ccc(OCCC(=O)[O-])cc2)c(=O)n(C)c1=O ZINC000771897328 1070285524 /nfs/dbraw/zinc/28/55/24/1070285524.db2.gz LOFRLXZDFILLHW-UHFFFAOYSA-N -2 0 410.408 -0.750 20 30 HBEDRL CC(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cc(C(=O)[O-])c(C)nc1C ZINC000776725709 1071826995 /nfs/dbraw/zinc/82/69/95/1071826995.db2.gz FDTPDLRTMAHMJR-UHFFFAOYSA-N -2 0 409.424 -0.503 20 30 HBEDRL Cn1cc(S(=O)(=O)[N-]N=C2CC[C@@H](C(=O)[O-])c3ccccc32)c(=O)n(C)c1=O ZINC000789038963 1070427559 /nfs/dbraw/zinc/42/75/59/1070427559.db2.gz XGAFWJFYQYHYJQ-GFCCVEGCSA-N -2 0 406.420 -0.271 20 30 HBEDRL Cn1cc(S(=O)(=O)[N-]N=C2CC[C@H](C(=O)[O-])c3ccccc32)c(=O)n(C)c1=O ZINC000789038966 1070427760 /nfs/dbraw/zinc/42/77/60/1070427760.db2.gz XGAFWJFYQYHYJQ-LBPRGKRZSA-N -2 0 406.420 -0.271 20 30 HBEDRL C[C@H](Oc1ccc(C=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1)C(=O)[O-] ZINC000794921594 1071868419 /nfs/dbraw/zinc/86/84/19/1071868419.db2.gz ASPBVEZYMQSOIL-JTQLQIEISA-N -2 0 410.408 -0.752 20 30 HBEDRL C[C@@H](Oc1ccc(C=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1)C(=O)[O-] ZINC000794921595 1071868129 /nfs/dbraw/zinc/86/81/29/1071868129.db2.gz ASPBVEZYMQSOIL-SNVBAGLBSA-N -2 0 410.408 -0.752 20 30 HBEDRL Cn1cc(S(=O)(=O)[N-]N=Cc2cccc(C(=O)[O-])c2Cl)c(=O)n(C)c1=O ZINC000814883089 1070893848 /nfs/dbraw/zinc/89/38/48/1070893848.db2.gz AAISDPDJYITVPF-UHFFFAOYSA-N -2 0 400.800 -0.252 20 30 HBEDRL CC(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc(O[C@H](C)C(=O)[O-])c1 ZINC000814883166 1070893486 /nfs/dbraw/zinc/89/34/86/1070893486.db2.gz CPLVJKPUYMMQPL-LLVKDONJSA-N -2 0 424.435 -0.362 20 30 HBEDRL CC(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)c1cccc(O[C@@H](C)C(=O)[O-])c1 ZINC000814883167 1070893777 /nfs/dbraw/zinc/89/37/77/1070893777.db2.gz CPLVJKPUYMMQPL-NSHDSACASA-N -2 0 424.435 -0.362 20 30 HBEDRL Cn1cc(S(=O)(=O)[N-]N=C2CC(C(=O)[O-])(c3ccccc3)C2)c(=O)n(C)c1=O ZINC000814883227 1070893416 /nfs/dbraw/zinc/89/34/16/1070893416.db2.gz FIFUZYURGNXZHZ-UHFFFAOYSA-N -2 0 406.420 -0.465 20 30 HBEDRL CC(=N[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[C@@H]1C[C@H](CC(=O)[O-])C1(C)C ZINC000814883248 1070893906 /nfs/dbraw/zinc/89/39/06/1070893906.db2.gz GNHLFMYISNCRLP-MNOVXSKESA-N -2 0 400.457 -0.125 20 30 HBEDRL Cn1cc(S(=O)(=O)[N-]N=C2CCc3cccc(C(=O)[O-])c3C2)c(=O)n(C)c1=O ZINC000814883352 1070892767 /nfs/dbraw/zinc/89/27/67/1070892767.db2.gz KREJPWQNSWOYTA-UHFFFAOYSA-N -2 0 406.420 -0.395 20 30 HBEDRL Cn1cc(S(=O)(=O)[N-]N=C2CCCc3cc(C(=O)[O-])ccc32)c(=O)n(C)c1=O ZINC000814883422 1070893141 /nfs/dbraw/zinc/89/31/41/1070893141.db2.gz NAYZLCQKKAFWHX-UHFFFAOYSA-N -2 0 406.420 -0.199 20 30 HBEDRL C[C@@H]1C(=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC[C@H](C(=O)[O-])C1(C)C ZINC000814883539 1070892503 /nfs/dbraw/zinc/89/25/03/1070892503.db2.gz QVMQQQFLXHUBHE-NXEZZACHSA-N -2 0 400.457 -0.125 20 30 HBEDRL C[C@H]1C(=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC[C@@H](C(=O)[O-])C1(C)C ZINC000814883540 1070892710 /nfs/dbraw/zinc/89/27/10/1070892710.db2.gz QVMQQQFLXHUBHE-UWVGGRQHSA-N -2 0 400.457 -0.125 20 30 HBEDRL C[C@H]1C(=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC[C@H](C(=O)[O-])C1(C)C ZINC000814883541 1070893038 /nfs/dbraw/zinc/89/30/38/1070893038.db2.gz QVMQQQFLXHUBHE-VHSXEESVSA-N -2 0 400.457 -0.125 20 30 HBEDRL C[C@@H]1C(=N[N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)CC[C@@H](C(=O)[O-])C1(C)C ZINC000814883542 1070892900 /nfs/dbraw/zinc/89/29/00/1070892900.db2.gz QVMQQQFLXHUBHE-ZJUUUORDSA-N -2 0 400.457 -0.125 20 30 HBEDRL CC(C)=Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O ZINC001174788899 1071199068 /nfs/dbraw/zinc/19/90/68/1071199068.db2.gz YYMFYZUDHMMUSD-QRKAXHLRSA-N -2 0 405.279 -0.361 20 30 HBEDRL [NH3+]CCCN(C[C@@H](S)OP(=O)([O-])[O-])C(=O)C(F)(F)C(F)(F)C(=O)[O-] ZINC001180179260 1071331350 /nfs/dbraw/zinc/33/13/50/1071331350.db2.gz HPNGABIEVFCSGZ-RXMQYKEDSA-N -2 0 402.259 -0.116 20 30 HBEDRL [NH3+]CCCN(C[C@H](S)OP(=O)([O-])[O-])C(=O)C(F)(F)C(F)(F)C(=O)[O-] ZINC001180179264 1071331148 /nfs/dbraw/zinc/33/11/48/1071331148.db2.gz HPNGABIEVFCSGZ-YFKPBYRVSA-N -2 0 402.259 -0.116 20 30 HBEDRL N#Cc1c(N)nc(=NC2CC2)n(C(=O)c2cc(C(=O)[O-])cc(S(=O)(=O)[O-])c2)c1N ZINC001189914127 1071631014 /nfs/dbraw/zinc/63/10/14/1071631014.db2.gz DLTJKKKSQOPWHK-UHFFFAOYSA-N -2 0 418.391 -0.384 20 30 HBEDRL C=CCNC(=O)Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)([O-])[O-])O1 ZINC001202558889 1071897201 /nfs/dbraw/zinc/89/72/01/1071897201.db2.gz NETLHLHPCWEUKR-IVZWLZJFSA-N -2 0 414.315 -0.109 20 30 HBEDRL