smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cccc(CNC(=O)C[C@@H]2NC(=O)[N-]C2=O)c1 ZINC000040521132 174309877 /nfs/dbraw/zinc/30/98/77/174309877.db2.gz LSIPFVXKPQLIFD-JTQLQIEISA-N -1 3 272.264 -0.227 50 30 CBEAHM CCCn1c(=O)c(/C(N)=N/[O-])nn(-c2ccccc2)c1=O ZINC000004363398 351317852 /nfs/dbraw/zinc/31/78/52/351317852.db2.gz HWPJIAGLNVRZSV-UHFFFAOYSA-N -1 3 289.295 -0.101 50 30 CBEAHM C[C@@H]1[N-]S(=O)(=O)c2ccccc2S(=O)(=O)OC1=O ZINC000075280292 351666526 /nfs/dbraw/zinc/66/65/26/351666526.db2.gz CIPJIPVPXDKTIC-LURJTMIESA-N -1 3 291.306 -0.401 50 30 CBEAHM CCOC(=O)[C@](C)(O)C[N-]S(=O)(=O)CCCC#N ZINC000095941950 185036437 /nfs/dbraw/zinc/03/64/37/185036437.db2.gz CCJHPJXJBWAHEZ-SNVBAGLBSA-N -1 3 278.330 -0.476 50 30 CBEAHM NC1=NC(=O)C(=N[N-]c2ccc3c(c2)COC3=O)C(=O)N1 ZINC000018117842 351347899 /nfs/dbraw/zinc/34/78/99/351347899.db2.gz NATXKPWPVVBXOU-UHFFFAOYSA-N -1 3 287.235 -0.904 50 30 CBEAHM NC1=C(c2nc3ccccc3c(=O)[n-]2)C(=O)CN1CCO ZINC000008586282 170342320 /nfs/dbraw/zinc/34/23/20/170342320.db2.gz MFZQBGUPZKMBLR-UHFFFAOYSA-N -1 3 286.291 -0.573 50 30 CBEAHM N#Cc1cccc(CNC(=O)C[C@H]2NC(=O)[N-]C2=O)c1 ZINC000040521130 174310211 /nfs/dbraw/zinc/31/02/11/174310211.db2.gz LSIPFVXKPQLIFD-SNVBAGLBSA-N -1 3 272.264 -0.227 50 30 CBEAHM C=CCn1cc(C(=O)[N-]C(=O)OC)c(=O)[nH]c1=O ZINC000000481106 351301753 /nfs/dbraw/zinc/30/17/53/351301753.db2.gz CEHKHRJFJSKHCR-UHFFFAOYSA-N -1 3 253.214 -0.781 50 30 CBEAHM C=CCN1C(=O)[N-]C(=O)C(=CNCCN(C)C)C1=O ZINC000096900731 185126853 /nfs/dbraw/zinc/12/68/53/185126853.db2.gz CIVJUMYYCIVQAM-CMDGGOBGSA-N -1 3 266.301 -0.714 50 30 CBEAHM O=C(CN1c2ccccc2C2(OCCO2)C1=O)N[O-] ZINC000003985304 351315564 /nfs/dbraw/zinc/31/55/64/351315564.db2.gz NWVVXVALUSQYLV-UHFFFAOYSA-N -1 3 264.237 -0.262 50 30 CBEAHM C[C@H]1[N-]S(=O)(=O)c2ccccc2S(=O)(=O)OC1=O ZINC000075280291 351666883 /nfs/dbraw/zinc/66/68/83/351666883.db2.gz CIPJIPVPXDKTIC-ZCFIWIBFSA-N -1 3 291.306 -0.401 50 30 CBEAHM CCOC([O-])=NC(=O)C(=CNN1CCOCC1)C(C)=O ZINC000100219599 351780555 /nfs/dbraw/zinc/78/05/55/351780555.db2.gz PJGOAIJZENENIE-NTMALXAHSA-N -1 3 285.300 -0.431 50 30 CBEAHM CCOC(=O)[N-]C(=O)C(=CNN1CCOCC1)C(C)=O ZINC000100219599 351780559 /nfs/dbraw/zinc/78/05/59/351780559.db2.gz PJGOAIJZENENIE-NTMALXAHSA-N -1 3 285.300 -0.431 50 30 CBEAHM N=C(NN=Cc1ccc(O)cc1[O-])c1nonc1N ZINC000004182571 169941627 /nfs/dbraw/zinc/94/16/27/169941627.db2.gz CZIKIYFVQAIRSQ-YIXHJXPBSA-N -1 3 262.229 -0.198 50 30 CBEAHM CC(=O)N=C([N-]C(C)=O)NN=C1c2ccccc2NC1=O ZINC000018126564 372756354 /nfs/dbraw/zinc/75/63/54/372756354.db2.gz LASDJQZPJNAQSH-UHFFFAOYSA-N -1 3 287.279 -0.029 50 30 CBEAHM Nc1[nH]c(=O)[n-]c(=O)c1N=Nc1ccc2c(c1)COC2=O ZINC000016976917 351345311 /nfs/dbraw/zinc/34/53/11/351345311.db2.gz WNJJSWRWSQGDCE-CAOOACKPSA-N -1 3 287.235 -0.268 50 30 CBEAHM CCc1cc(=O)[n-]c(Cn2c(N)nc(C#N)c2C#N)n1 ZINC000095418409 351771168 /nfs/dbraw/zinc/77/11/68/351771168.db2.gz WHZUZSADSSRVJG-UHFFFAOYSA-N -1 3 269.268 -0.097 50 30 CBEAHM CC#CCNC(=O)C[N-]S(=O)(=O)c1c(C)noc1C ZINC000291505235 220309465 /nfs/dbraw/zinc/30/94/65/220309465.db2.gz SMACDWQPTWQJFH-UHFFFAOYSA-N -1 3 285.325 -0.291 50 30 CBEAHM CNC(=O)c1nc[nH]c1[N-]N=C(C(C)=O)C(C)=O ZINC000006692473 170226392 /nfs/dbraw/zinc/22/63/92/170226392.db2.gz RFNJOHNYSMQOBN-UHFFFAOYSA-N -1 3 251.246 -0.285 50 30 CBEAHM CS(=O)(=O)NC[C@@H]1CCC[C@@H]1NC(=O)c1c[n-]nn1 ZINC000330389000 220351564 /nfs/dbraw/zinc/35/15/64/220351564.db2.gz DDWXGYSZAXIUNG-YUMQZZPRSA-N -1 3 287.345 -0.173 50 30 CBEAHM CS(=O)(=O)NC[C@@H]1CCC[C@@H]1NC(=O)c1cnn[n-]1 ZINC000330389000 220351567 /nfs/dbraw/zinc/35/15/67/220351567.db2.gz DDWXGYSZAXIUNG-YUMQZZPRSA-N -1 3 287.345 -0.173 50 30 CBEAHM CS(=O)(=O)NC[C@@H]1CCC[C@@H]1NC(=O)c1cn[n-]n1 ZINC000330389000 220351569 /nfs/dbraw/zinc/35/15/69/220351569.db2.gz DDWXGYSZAXIUNG-YUMQZZPRSA-N -1 3 287.345 -0.173 50 30 CBEAHM COC(=O)C(C#N)=N[N-]c1ccc(S(N)(=O)=O)cc1 ZINC000252461195 352377301 /nfs/dbraw/zinc/37/73/01/352377301.db2.gz LEWBHLIKQGJAPH-UHFFFAOYSA-N -1 3 282.281 -0.202 50 30 CBEAHM CN(C)CCNC(=O)/C(=N/[O-])c1csc(N)n1 ZINC000006719085 170231958 /nfs/dbraw/zinc/23/19/58/170231958.db2.gz BMRRTRSVHLXFIG-NTUHNPAUSA-N -1 3 257.319 -0.419 50 30 CBEAHM CCOC(=O)c1[n-]cnc1N=Nc1c(N)n(C)[nH]c1=N ZINC000004391708 419405950 /nfs/dbraw/zinc/40/59/50/419405950.db2.gz VWCJZTDATKPAOG-FABXVBQHSA-N -1 3 278.276 -0.241 50 30 CBEAHM CCOC(=O)c1nc[n-]c1N=Nc1c(N)n(C)[nH]c1=N ZINC000004391708 419405956 /nfs/dbraw/zinc/40/59/56/419405956.db2.gz VWCJZTDATKPAOG-FABXVBQHSA-N -1 3 278.276 -0.241 50 30 CBEAHM O=C1OC(Cc2ccncc2)=C([O-])C1=C1NCCCN1 ZINC000101000153 280312595 /nfs/dbraw/zinc/31/25/95/280312595.db2.gz ATTIGQXGAKKMBL-SNVBAGLBSA-N -1 3 273.292 -0.087 50 30 CBEAHM CCOC([O-])=NC(=O)c1cn(CCS)c(=O)[nH]c1=O ZINC000000481116 351301480 /nfs/dbraw/zinc/30/14/80/351301480.db2.gz LHZRGTAOXDFVLE-UHFFFAOYSA-N -1 3 287.297 -0.647 50 30 CBEAHM CCOC(=O)[N-]C(=O)c1cn(CCS)c(=O)[nH]c1=O ZINC000000481116 351301486 /nfs/dbraw/zinc/30/14/86/351301486.db2.gz LHZRGTAOXDFVLE-UHFFFAOYSA-N -1 3 287.297 -0.647 50 30 CBEAHM C=CCN1C(=O)[N-]C(=O)C(=C(C)NCCN(C)C)C1=O ZINC000000531789 351301747 /nfs/dbraw/zinc/30/17/47/351301747.db2.gz ISCVFIFRWZLNSL-MDZDMXLPSA-N -1 3 280.328 -0.324 50 30 CBEAHM CCOC(=O)C(=N[N-]c1nc[nH]c1C(N)=O)C(C)=O ZINC000252612658 352378690 /nfs/dbraw/zinc/37/86/90/352378690.db2.gz IUJNVMBLXOOOKS-UHFFFAOYSA-N -1 3 267.245 -0.571 50 30 CBEAHM CN(C)c1nc(OC/C(N)=N/[O-])nc(N(C)C)n1 ZINC000004653855 351321076 /nfs/dbraw/zinc/32/10/76/351321076.db2.gz XJSGQPLMFQPPPP-UHFFFAOYSA-N -1 3 255.282 -0.871 50 30 CBEAHM COc1nc(OC/C(N)=N\[O-])nc(N2CCCCC2)n1 ZINC000004693930 351321351 /nfs/dbraw/zinc/32/13/51/351321351.db2.gz DIXCNHFDUAJDEG-UHFFFAOYSA-N -1 3 282.304 -0.004 50 30 CBEAHM C#CCSc1nc2c(cnn2CCO)c(=O)[n-]1 ZINC000007417767 170284091 /nfs/dbraw/zinc/28/40/91/170284091.db2.gz AZEAISQCMSHJPU-UHFFFAOYSA-N -1 3 250.283 -0.163 50 30 CBEAHM Cc1cc(=O)[n-]c(NCCNC(=O)c2cc(C#N)c[nH]2)n1 ZINC000426552070 420265867 /nfs/dbraw/zinc/26/58/67/420265867.db2.gz VBJLDQANZODNBT-UHFFFAOYSA-N -1 3 286.295 0.532 50 30 CBEAHM C#CCNC(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000012592742 351334012 /nfs/dbraw/zinc/33/40/12/351334012.db2.gz AYSDLIGEOSVDBS-UHFFFAOYSA-N -1 3 257.249 -0.561 50 30 CBEAHM C=CCNC(=O)CN1CCN(c2cc(=O)[n-]c(N)n2)CC1 ZINC000299766332 352729622 /nfs/dbraw/zinc/72/96/22/352729622.db2.gz NIYMMASFPOKTRQ-UHFFFAOYSA-N -1 3 292.343 -0.811 50 30 CBEAHM O=C1OC(Cc2ccncc2)=C([O-])C1=C1NCCCN1 ZINC000101000155 372779000 /nfs/dbraw/zinc/77/90/00/372779000.db2.gz ATTIGQXGAKKMBL-JTQLQIEISA-N -1 3 273.292 -0.087 50 30 CBEAHM CCOC(=O)[C@@](C)(O)C[N-]S(=O)(=O)CCCC#N ZINC000095941951 185035696 /nfs/dbraw/zinc/03/56/96/185035696.db2.gz CCJHPJXJBWAHEZ-JTQLQIEISA-N -1 3 278.330 -0.476 50 30 CBEAHM COC(=O)C(C#N)=N[N-]c1ccc(S(N)(=O)=O)cc1 ZINC000012403995 351334051 /nfs/dbraw/zinc/33/40/51/351334051.db2.gz LEWBHLIKQGJAPH-ZROIWOOFSA-N -1 3 282.281 -0.202 50 30 CBEAHM COC(=O)C(C#N)=N[N-]c1ccc(S(N)(=O)=O)cc1 ZINC000000358182 351300478 /nfs/dbraw/zinc/30/04/78/351300478.db2.gz LEWBHLIKQGJAPH-NTEUORMPSA-N -1 3 282.281 -0.202 50 30 CBEAHM O=C1[N-]/C(=N\c2cccc(O)c2)SC1(CO)CO ZINC000001312113 351302633 /nfs/dbraw/zinc/30/26/33/351302633.db2.gz IQQOUTSCORFYBZ-UHFFFAOYSA-N -1 3 268.294 -0.034 50 30 CBEAHM CN(C)S(=O)(=O)Oc1ccc(/C(N)=N\[O-])cc1 ZINC000015440417 351341601 /nfs/dbraw/zinc/34/16/01/351341601.db2.gz FEVBVSASWXRFCC-UHFFFAOYSA-N -1 3 259.287 -0.034 50 30 CBEAHM CS(=O)(=O)NC[C@@H]1CCC[C@H]1NC(=O)c1c[n-]nn1 ZINC000330388999 220352220 /nfs/dbraw/zinc/35/22/20/220352220.db2.gz DDWXGYSZAXIUNG-JGVFFNPUSA-N -1 3 287.345 -0.173 50 30 CBEAHM CS(=O)(=O)NC[C@@H]1CCC[C@H]1NC(=O)c1cnn[n-]1 ZINC000330388999 220352222 /nfs/dbraw/zinc/35/22/22/220352222.db2.gz DDWXGYSZAXIUNG-JGVFFNPUSA-N -1 3 287.345 -0.173 50 30 CBEAHM CS(=O)(=O)NC[C@@H]1CCC[C@H]1NC(=O)c1cn[n-]n1 ZINC000330388999 220352226 /nfs/dbraw/zinc/35/22/26/220352226.db2.gz DDWXGYSZAXIUNG-JGVFFNPUSA-N -1 3 287.345 -0.173 50 30 CBEAHM C=CCN1CCC[C@H]1C(=O)N[C@@H]1C[C@@H](C(=O)[O-])N(C)C1 ZINC000426479887 354242373 /nfs/dbraw/zinc/24/23/73/354242373.db2.gz ZJRWRCVKEIEVDW-WOPDTQHZSA-N -1 3 281.356 -0.090 50 30 CBEAHM N#Cc1cccnc1NCCNC(=O)c1c[n-]nn1 ZINC000049002881 419450337 /nfs/dbraw/zinc/45/03/37/419450337.db2.gz LEXGRTSKVWHWCW-UHFFFAOYSA-N -1 3 257.257 -0.087 50 30 CBEAHM N#Cc1cccnc1NCCNC(=O)c1cnn[n-]1 ZINC000049002881 419450347 /nfs/dbraw/zinc/45/03/47/419450347.db2.gz LEXGRTSKVWHWCW-UHFFFAOYSA-N -1 3 257.257 -0.087 50 30 CBEAHM N#Cc1cccnc1NCCNC(=O)c1cn[n-]n1 ZINC000049002881 419450353 /nfs/dbraw/zinc/45/03/53/419450353.db2.gz LEXGRTSKVWHWCW-UHFFFAOYSA-N -1 3 257.257 -0.087 50 30 CBEAHM