smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc2c(c1)C(=NNC(=N)N)C(=O)N2 ZINC000000189067 175205558 /nfs/dbraw/zinc/20/55/58/175205558.db2.gz BZKXXUQLPXBPKW-UHFFFAOYSA-N 0 1 233.231 -0.166 50 30 BBEAMN C/C(=N\O)c1nnn(-c2nonc2N)c1C ZINC000001238589 383891666 /nfs/dbraw/zinc/89/16/66/383891666.db2.gz WZPMTRTVYOYPNM-XCVCLJGOSA-N 0 1 223.196 -0.261 50 30 BBEAMN C[N+]1(CCCNC(=O)/C=N/[O-])CCOCC1 ZINC000001900151 386494212 /nfs/dbraw/zinc/49/42/12/386494212.db2.gz YLHFQCNUCNOTGR-UHFFFAOYSA-O 0 1 230.288 -0.571 50 30 BBEAMN CC1(C)C(C#N)C(=O)NC(=S)[C@H]1C(N)=O ZINC000003625156 386647798 /nfs/dbraw/zinc/64/77/98/386647798.db2.gz UFTFQIFBGSKUDT-CRCLSJGQSA-N 0 1 225.273 -0.289 50 30 BBEAMN CC1(C)[C@H](C(N)=O)C(=S)NC(=O)[C@@H]1C#N ZINC000003625156 386647790 /nfs/dbraw/zinc/64/77/90/386647790.db2.gz UFTFQIFBGSKUDT-CRCLSJGQSA-N 0 1 225.273 -0.289 50 30 BBEAMN CC1(C)C(C#N)C(=O)NC(=S)[C@@H]1C(N)=O ZINC000003625157 187246234 /nfs/dbraw/zinc/24/62/34/187246234.db2.gz UFTFQIFBGSKUDT-WHFBIAKZSA-N 0 1 225.273 -0.289 50 30 BBEAMN CC1(C)[C@@H](C#N)C(=O)NC(=S)[C@@H]1C(N)=O ZINC000003625157 187246233 /nfs/dbraw/zinc/24/62/33/187246233.db2.gz UFTFQIFBGSKUDT-WHFBIAKZSA-N 0 1 225.273 -0.289 50 30 BBEAMN CC1(C)C(C#N)C(=O)NC(=S)[C@H]1C(N)=O ZINC000003625159 168004809 /nfs/dbraw/zinc/00/48/09/168004809.db2.gz UFTFQIFBGSKUDT-RFZPGFLSSA-N 0 1 225.273 -0.289 50 30 BBEAMN CC1(C)[C@H](C#N)C(=O)NC(=S)[C@H]1C(N)=O ZINC000003625159 168004806 /nfs/dbraw/zinc/00/48/06/168004806.db2.gz UFTFQIFBGSKUDT-RFZPGFLSSA-N 0 1 225.273 -0.289 50 30 BBEAMN CC1(C)C(C#N)C(=O)NC(=S)[C@@H]1C(N)=O ZINC000003625161 352314203 /nfs/dbraw/zinc/31/42/03/352314203.db2.gz UFTFQIFBGSKUDT-UHNVWZDZSA-N 0 1 225.273 -0.289 50 30 BBEAMN COc1ccccc1N=NC(C(N)=O)C(N)=O ZINC000004477558 175338745 /nfs/dbraw/zinc/33/87/45/175338745.db2.gz BLZKHMBNSKDISV-UHFFFAOYSA-N 0 1 236.231 -0.566 50 30 BBEAMN Oc1ccc(CN=Nc2nn[nH]n2)c(O)c1O ZINC000004947550 183267340 /nfs/dbraw/zinc/26/73/40/183267340.db2.gz ZFRVAKGMZZQHFK-YCRREMRBSA-N 0 1 236.191 -0.238 50 30 BBEAMN C/C(=N\[O-])C(=O)NCc1ccc[n+](C)c1 ZINC000005018104 384384542 /nfs/dbraw/zinc/38/45/42/384384542.db2.gz IPKVYPQYMUBRKE-UHFFFAOYSA-O 0 1 208.241 -0.023 50 30 BBEAMN O=C1NC(=S)NC(=O)C1=NNc1ccccc1 ZINC000005819189 384132013 /nfs/dbraw/zinc/13/20/13/384132013.db2.gz UKSLIDYPLMTZMJ-UHFFFAOYSA-N 0 1 248.267 -0.015 50 30 BBEAMN CC(=O)C(N=Nc1nc[nH]c1C(N)=O)C(C)=O ZINC000006493446 342778498 /nfs/dbraw/zinc/77/84/98/342778498.db2.gz QQGNCSJVAYAOJZ-UHFFFAOYSA-N 0 1 237.219 -0.546 50 30 BBEAMN N=C(N)NN=C1c2cc(F)ccc2NC1=O ZINC000006673004 181322533 /nfs/dbraw/zinc/32/25/33/181322533.db2.gz WBZYEZNNYNLHFL-UHFFFAOYSA-N 0 1 221.195 -0.245 50 30 BBEAMN COc1ccc2c(c1)C(=NNC(=N)N)C(=O)N2C ZINC000006816922 175205370 /nfs/dbraw/zinc/20/53/70/175205370.db2.gz LKWVGXDHYAYLAO-NTEUORMPSA-N 0 1 247.258 -0.141 50 30 BBEAMN N#Cc1c(N2CCOCC2)nc(N)[nH]c1=O ZINC000012505667 132321374 /nfs/dbraw/zinc/32/13/74/132321374.db2.gz LZANAKURZDJLJF-UHFFFAOYSA-N 0 1 221.220 -0.527 50 30 BBEAMN C/C(=N\[O-])C(=O)NCCC[N+]1(C)CCOCC1 ZINC000013425431 188279237 /nfs/dbraw/zinc/27/92/37/188279237.db2.gz ZMVUYUKMDLJEAL-UHFFFAOYSA-O 0 1 244.315 -0.180 50 30 BBEAMN C=CCNC(=S)NC(=[NH2+])[N-][N+](=O)[O-] ZINC000020389823 166348500 /nfs/dbraw/zinc/34/85/00/166348500.db2.gz ZGGHNAXHGNWIKO-UHFFFAOYSA-N 0 1 203.227 -0.446 50 30 BBEAMN C=CCOC[C@H](O)CN1CCN(CCO)CC1 ZINC000020725566 386722387 /nfs/dbraw/zinc/72/23/87/386722387.db2.gz ZWRWSPZPKIVFPF-GFCCVEGCSA-N 0 1 244.335 -0.840 50 30 BBEAMN C=CCOC[C@@H](O)CN1CCN(CCO)CC1 ZINC000020725571 386724285 /nfs/dbraw/zinc/72/42/85/386724285.db2.gz ZWRWSPZPKIVFPF-LBPRGKRZSA-N 0 1 244.335 -0.840 50 30 BBEAMN C#CCNC(=O)CN1CCN(C(C)C)CC1 ZINC000027421021 187320384 /nfs/dbraw/zinc/32/03/84/187320384.db2.gz MTZNFVTTYBMIOV-UHFFFAOYSA-N 0 1 223.320 -0.238 50 30 BBEAMN CN(CC#CCN1CCCC1)S(C)(=O)=O ZINC000027648427 369669760 /nfs/dbraw/zinc/66/97/60/369669760.db2.gz YLWRPWZAYGSMDW-UHFFFAOYSA-N 0 1 230.333 -0.023 50 30 BBEAMN C=CCNC(=O)c1[nH]nc2c1CNCC2 ZINC000040355136 166391875 /nfs/dbraw/zinc/39/18/75/166391875.db2.gz YMSRMNXFVYSTTE-UHFFFAOYSA-N 0 1 206.249 -0.029 50 30 BBEAMN C=CCNC(=O)CN1CCC[C@H](C(N)=O)C1 ZINC000040460648 166367086 /nfs/dbraw/zinc/36/70/86/166367086.db2.gz LYBJUXIFQKQYAX-VIFPVBQESA-N 0 1 225.292 -0.514 50 30 BBEAMN C=CCNC(=O)CN1CCC[C@@H](C(N)=O)C1 ZINC000040460649 166365806 /nfs/dbraw/zinc/36/58/06/166365806.db2.gz LYBJUXIFQKQYAX-SECBINFHSA-N 0 1 225.292 -0.514 50 30 BBEAMN C[NH+]1CCN(c2[nH]c(=O)[n-]c(=O)c2C#N)CC1 ZINC000046088728 411153168 /nfs/dbraw/zinc/15/31/68/411153168.db2.gz UCDNRXXWMBWURF-UHFFFAOYSA-N 0 1 235.247 -0.901 50 30 BBEAMN C#CCNC(=O)CN1CCC(CO)CC1 ZINC000046090562 487875926 /nfs/dbraw/zinc/87/59/26/487875926.db2.gz UYNRDHXXOISELV-UHFFFAOYSA-N 0 1 210.277 -0.560 50 30 BBEAMN C=CCNC(=O)CN1CCC(CO)CC1 ZINC000046091313 166366785 /nfs/dbraw/zinc/36/67/85/166366785.db2.gz DUAUVWQLQLBFLU-UHFFFAOYSA-N 0 1 212.293 -0.007 50 30 BBEAMN C#CCNC(=O)[C@H](C)N1CCC(CO)CC1 ZINC000047958792 188399975 /nfs/dbraw/zinc/39/99/75/188399975.db2.gz FJUDHLWAYFCSTI-JTQLQIEISA-N 0 1 224.304 -0.171 50 30 BBEAMN C#CCNC(=O)[C@@H](C)N1CCC(CO)CC1 ZINC000047958794 188045658 /nfs/dbraw/zinc/04/56/58/188045658.db2.gz FJUDHLWAYFCSTI-SNVBAGLBSA-N 0 1 224.304 -0.171 50 30 BBEAMN C#CCN1CCCN(CC(=O)N(C)C)CC1 ZINC000069443969 166171714 /nfs/dbraw/zinc/17/17/14/166171714.db2.gz ISCUHNYSQBKTFX-UHFFFAOYSA-N 0 1 223.320 -0.285 50 30 BBEAMN C=CCNC(=O)CN1CCN(C)C[C@H]1C ZINC000069976079 166364646 /nfs/dbraw/zinc/36/46/46/166364646.db2.gz FADAVNXUJWGZKC-SNVBAGLBSA-N 0 1 211.309 -0.076 50 30 BBEAMN C=CCNC(=O)CN1CCN(C)C[C@@H]1C ZINC000069976085 166366555 /nfs/dbraw/zinc/36/65/55/166366555.db2.gz FADAVNXUJWGZKC-JTQLQIEISA-N 0 1 211.309 -0.076 50 30 BBEAMN CN(C)CC#CCNS(=O)(=O)C1CC1 ZINC000075164380 397954224 /nfs/dbraw/zinc/95/42/24/397954224.db2.gz SUCIIXQMXXDDMO-UHFFFAOYSA-N 0 1 216.306 -0.367 50 30 BBEAMN CN(C)CC#CCNC(=O)c1cccn(C)c1=O ZINC000085470510 387455060 /nfs/dbraw/zinc/45/50/60/387455060.db2.gz HACVRYWQRDSQSF-UHFFFAOYSA-N 0 1 247.298 -0.320 50 30 BBEAMN CC#CCN(CCO)CCN1CCOCC1 ZINC000086168590 188125944 /nfs/dbraw/zinc/12/59/44/188125944.db2.gz HHPYNGKPRPIVFS-UHFFFAOYSA-N 0 1 226.320 -0.364 50 30 BBEAMN CCn1c(=O)[nH]c(=O)c(C=O)c1N=CN(C)C ZINC000100434332 172130434 /nfs/dbraw/zinc/13/04/34/172130434.db2.gz LTINBIANJVSXLN-IZZDOVSWSA-N 0 1 238.247 -0.410 50 30 BBEAMN Cn1c2[nH]c(N=[N+]=[N-])nc2c(=O)n(C)c1=O ZINC000101392465 386644301 /nfs/dbraw/zinc/64/43/01/386644301.db2.gz JOZXKYQGJPHRPF-UHFFFAOYSA-N 0 1 221.180 -0.098 50 30 BBEAMN C#CC[N@H+](C)C[C@H]1[C@@H]2CN(C(=O)COC)C[C@H]12 ZINC000102803908 187363982 /nfs/dbraw/zinc/36/39/82/187363982.db2.gz CUVYRHLJCHXHCO-CNDDSTCGSA-N 0 1 236.315 -0.098 50 30 BBEAMN CN(C)C=Nc1cnc2c(c1)c(=O)[nH]c(=O)n2C ZINC000103699758 172352585 /nfs/dbraw/zinc/35/25/85/172352585.db2.gz UCZVGQGMXNHOQS-AWNIVKPZSA-N 0 1 247.258 -0.157 50 30 BBEAMN CN(C)c1nc2ncc(C=NO)nc2c(=O)[nH]1 ZINC000253531362 388610316 /nfs/dbraw/zinc/61/03/16/388610316.db2.gz BJKPPERWOSJGRR-UHFFFAOYSA-N 0 1 234.219 -0.001 50 30 BBEAMN CCc1nnc(Cn2cnc(C#N)n2)[nH]1 ZINC000332736442 350314585 /nfs/dbraw/zinc/31/45/85/350314585.db2.gz YOELAYVPFKNNSF-UHFFFAOYSA-N 0 1 203.209 -0.121 50 30 BBEAMN