smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1ccc(C=Nc2nnn[n-]2)cc1 ZINC000016955100 342917904 /nfs/dbraw/zinc/91/79/04/342917904.db2.gz BMUFWMGVOPUGRB-WEVVVXLNSA-N -1 1 218.176 0.859 40 30 BCEBMM O=[N+]([O-])c1ccc(C=Nc2nn[n-]n2)cc1 ZINC000016955100 342917905 /nfs/dbraw/zinc/91/79/05/342917905.db2.gz BMUFWMGVOPUGRB-WEVVVXLNSA-N -1 1 218.176 0.859 40 30 BCEBMM Cc1cc(=O)[n-]c(NN[C@@H](C#N)c2ccco2)n1 ZINC000016958268 342917934 /nfs/dbraw/zinc/91/79/34/342917934.db2.gz DOORNDGPAREHLQ-QMMMGPOBSA-N -1 1 245.242 0.853 40 30 BCEBMM C=CCCC1(CC)C(=O)[N-]C(=S)NC1=O ZINC000005599458 187363760 /nfs/dbraw/zinc/36/37/60/187363760.db2.gz TYMCEDXFJVWDNT-UHFFFAOYSA-N -1 1 226.301 0.880 40 30 BCEBMM CC(C)CN1C(=N)/C(=N\[O-])C(=O)N(C)C1=O ZINC000008324312 346296864 /nfs/dbraw/zinc/29/68/64/346296864.db2.gz VHAZWDUYDDCJRA-WWRLFUAMSA-N -1 1 226.236 0.344 40 30 BCEBMM O=CC(C=O)=N[N-]c1ccccc1[N+](=O)[O-] ZINC000016450472 384456630 /nfs/dbraw/zinc/45/66/30/384456630.db2.gz FMCYSCMCGKCQKV-UHFFFAOYSA-N -1 1 221.172 0.761 40 30 BCEBMM COc1ccccc1C=Nc1nnn[n-]1 ZINC000005211071 175315533 /nfs/dbraw/zinc/31/55/33/175315533.db2.gz GUCKCRINUDGRHW-UXBLZVDNSA-N -1 1 203.205 0.959 40 30 BCEBMM COc1ccccc1C=Nc1nn[n-]n1 ZINC000005211071 175315535 /nfs/dbraw/zinc/31/55/35/175315535.db2.gz GUCKCRINUDGRHW-UXBLZVDNSA-N -1 1 203.205 0.959 40 30 BCEBMM O=C([O-])c1ccccc1C=NNC1=NCCN1 ZINC000003593140 342734985 /nfs/dbraw/zinc/73/49/85/342734985.db2.gz JAWWJOZWSGNBQZ-VGOFMYFVSA-N -1 1 232.243 0.268 40 30 BCEBMM CC(=O)NC1=C([O-])C(=O)c2ccccc2C1=O ZINC000031688668 343222925 /nfs/dbraw/zinc/22/29/25/343222925.db2.gz KLTZIPIPFWTXMO-UHFFFAOYSA-N -1 1 231.207 0.971 40 30 BCEBMM CC(C)=N/N=C1\NC(=O)C(CC(=O)[O-])S1 ZINC000005480789 187361873 /nfs/dbraw/zinc/36/18/73/187361873.db2.gz GABOZTDUCYEUJD-RXMQYKEDSA-N -1 1 229.261 0.445 40 30 BCEBMM Cc1[n-]c(=O)c([N+](=O)[O-])cc1Br ZINC000221975322 346445111 /nfs/dbraw/zinc/44/51/11/346445111.db2.gz HKZLXJYIBPJGFW-YFKPBYRVSA-N -1 1 233.021 0.912 40 30 BCEBMM CC(C)NC(=S)Nc1c(N)[nH]c(=O)[n-]c1=O ZINC000005452603 346618263 /nfs/dbraw/zinc/61/82/63/346618263.db2.gz BCXNVNNOYZUJRL-UHFFFAOYSA-N -1 1 243.292 0.576 40 30 BCEBMM C=CCNC(=S)Nc1nc(SC)n[nH]1 ZINC000016248689 166397399 /nfs/dbraw/zinc/39/73/99/166397399.db2.gz VFVWXHRGXHGCLH-UHFFFAOYSA-N -1 1 229.334 0.999 40 30 BCEBMM C=C(C)C1(CCC)C(=O)[N-]C(=O)NC1=O ZINC000001714751 355912889 /nfs/dbraw/zinc/91/28/89/355912889.db2.gz XWDTXAXQNLVMKG-UHFFFAOYSA-N -1 1 210.233 0.715 40 30 BCEBMM O=C(Nc1nn[n-]n1)c1ncccc1Cl ZINC000028262127 384944272 /nfs/dbraw/zinc/94/42/72/384944272.db2.gz BJOZYQHAQSLKLL-UHFFFAOYSA-N -1 1 224.611 0.884 40 30 BCEBMM O=C([O-])c1ccccc1C=NNC1=NCCN1 ZINC000031861340 343225594 /nfs/dbraw/zinc/22/55/94/343225594.db2.gz JAWWJOZWSGNBQZ-AUWJEWJLSA-N -1 1 232.243 0.268 40 30 BCEBMM C=CCC1([C@H](C)CC)C(=O)[N-]C(=O)NC1=O ZINC000005651105 187363900 /nfs/dbraw/zinc/36/39/00/187363900.db2.gz BJVVMKUXKQHWJK-SSDOTTSWSA-N -1 1 224.260 0.961 40 30 world BCEBMM CC(C)(S)[C@H](NC(=O)C(F)(F)F)C(=O)[O-] ZINC000005497081 188277696 /nfs/dbraw/zinc/27/76/96/188277696.db2.gz OPHPNLXFQZTAQY-GSVOUGTGSA-N -1 1 245.222 0.827 40 30 BCEBMM NC(=S)[N-]S(=O)(=O)c1ccc(N)cc1 ZINC000003873929 181184224 /nfs/dbraw/zinc/18/42/24/181184224.db2.gz UEMLYRZWLVXWRU-UHFFFAOYSA-N -1 1 231.302 0.202 40 30 in-man BCEBMM NC([S-])=NS(=O)(=O)c1ccc(N)cc1 ZINC000003873929 181184226 /nfs/dbraw/zinc/18/42/26/181184226.db2.gz UEMLYRZWLVXWRU-UHFFFAOYSA-N -1 1 231.302 0.202 40 30 in-man BCEBMM O=C1COc2ncc(Br)cc2N1[O-] ZINC000016383450 132323396 /nfs/dbraw/zinc/32/33/96/132323396.db2.gz DSGVNEDTQWUUKL-UHFFFAOYSA-N -1 1 245.032 0.959 40 30 BCEBMM O=c1[n-]c(=S)c2c(n1CCS)CCC2 ZINC000409428495 343803691 /nfs/dbraw/zinc/80/36/91/343803691.db2.gz GKNZTONRIHPTLX-UHFFFAOYSA-N -1 1 228.342 0.951 40 30 BCEBMM C=C(C)C1(CC(C)C)C(=O)[N-]C(=O)NC1=O ZINC000001710374 187364623 /nfs/dbraw/zinc/36/46/23/187364623.db2.gz MTNRLILTBTZHQJ-UHFFFAOYSA-N -1 1 224.260 0.961 40 30 BCEBMM O=[N+]([O-])c1ccc(CC=CN=Nc2nn[n-]n2)o1 ZINC000006472954 346649453 /nfs/dbraw/zinc/64/94/53/346649453.db2.gz XUJMZFFOJVUBGL-RPFQBYKKSA-N -1 1 249.190 0.812 40 30 BCEBMM O=Cc1ccc(CN=Nc2nn[n-]n2)cc1 ZINC000004087526 384040380 /nfs/dbraw/zinc/04/03/80/384040380.db2.gz UYHBMZCASXEYQL-BJMVGYQFSA-N -1 1 216.204 0.458 40 30 BCEBMM CNC(=O)[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000001708972 346470294 /nfs/dbraw/zinc/47/02/94/346470294.db2.gz SBOYIDYZPREUQJ-UHFFFAOYSA-N -1 1 228.273 0.817 40 30 BCEBMM CNC([O-])=NS(=O)(=O)c1ccc(C)cc1 ZINC000001708972 346470295 /nfs/dbraw/zinc/47/02/95/346470295.db2.gz SBOYIDYZPREUQJ-UHFFFAOYSA-N -1 1 228.273 0.817 40 30 BCEBMM C=CCC1([C@H](C)C=C)C(=O)[N-]C(=O)NC1=O ZINC000005751141 187711538 /nfs/dbraw/zinc/71/15/38/187711538.db2.gz JXXNCMHCJAQCAP-SSDOTTSWSA-N -1 1 222.244 0.737 40 30 BCEBMM N#CCOc1ccccc1CN=Nc1nn[n-]n1 ZINC000004714566 181043712 /nfs/dbraw/zinc/04/37/12/181043712.db2.gz FKFWIRLPAAKMFZ-KPKJPENVSA-N -1 1 243.230 0.548 40 30 BCEBMM NC(=S)NN=Cc1[n-]c(=O)nc2ccccc12 ZINC000005104214 181318679 /nfs/dbraw/zinc/31/86/79/181318679.db2.gz SLSPQBIRBVWLRV-XGICHPGQSA-N -1 1 247.283 0.090 40 30 BCEBMM O=[N+]([O-])c1ccc2c(c1)C(=N[O-])N=C2NO ZINC000409179501 385502374 /nfs/dbraw/zinc/50/23/74/385502374.db2.gz PFAGMUYKUVVWSZ-UHFFFAOYSA-N -1 1 222.160 0.470 40 30 BCEBMM C=CCC1([C@@H](C)C=C)C(=O)[N-]C(=O)NC1=O ZINC000001844174 386651892 /nfs/dbraw/zinc/65/18/92/386651892.db2.gz JXXNCMHCJAQCAP-ZETCQYMHSA-N -1 1 222.244 0.737 40 30 BCEBMM COc1ccc([C@H]2NCC(=O)N2[O-])cc1 ZINC000001707110 175198173 /nfs/dbraw/zinc/19/81/73/175198173.db2.gz BVNBBAJQEMKGJU-JTQLQIEISA-N -1 1 208.217 0.515 40 30 BCEBMM Cc1ccc(CN=Nc2nn[n-]n2)cc1[N+](=O)[O-] ZINC000005417490 178358748 /nfs/dbraw/zinc/35/87/48/178358748.db2.gz AZOOTVXYYWFTCR-BJMVGYQFSA-N -1 1 247.218 0.862 40 30 BCEBMM CC(C)(S)[C@@H](NC(=O)C(F)(F)F)C(=O)[O-] ZINC000005497090 187247494 /nfs/dbraw/zinc/24/74/94/187247494.db2.gz OPHPNLXFQZTAQY-VKHMYHEASA-N -1 1 245.222 0.827 40 30 BCEBMM C=CCC1(C(=C)C)C(=O)[N-]C(=O)NC1=O ZINC000001714745 187364502 /nfs/dbraw/zinc/36/45/02/187364502.db2.gz URUUDFPSEYORGM-UHFFFAOYSA-N -1 1 208.217 0.491 40 30 BCEBMM O=C(Nc1nnn[n-]1)c1ccc(F)cc1 ZINC000033907802 386420784 /nfs/dbraw/zinc/42/07/84/386420784.db2.gz ABMKIUWMURXEDS-UHFFFAOYSA-N -1 1 207.168 0.975 40 30 BCEBMM O=C(Nc1nn[n-]n1)c1ccc(F)cc1 ZINC000033907802 386420787 /nfs/dbraw/zinc/42/07/87/386420787.db2.gz ABMKIUWMURXEDS-UHFFFAOYSA-N -1 1 207.168 0.975 40 30 BCEBMM Cc1cc(=O)[n-]c(NN[C@H](C#N)c2ccco2)n1 ZINC000017219215 409664258 /nfs/dbraw/zinc/66/42/58/409664258.db2.gz DOORNDGPAREHLQ-MRVPVSSYSA-N -1 1 245.242 0.853 40 30 BCEBMM C#CCSc1nc2c([n-]1)nc[nH]c2=O ZINC000006360337 166204064 /nfs/dbraw/zinc/20/40/64/166204064.db2.gz LUZILWSKQRVYPH-UHFFFAOYSA-N -1 1 206.230 0.372 40 30 BCEBMM C=CCC1(C/C=C/C)C(=O)[N-]C(=O)NC1=O ZINC000001714767 187364440 /nfs/dbraw/zinc/36/44/40/187364440.db2.gz JDPPIXRBPVYZLS-HWKANZROSA-N -1 1 222.244 0.881 40 30 BCEBMM C=C(C1CC1)C1(CC)C(=O)[N-]C(=O)NC1=O ZINC000005031872 346609375 /nfs/dbraw/zinc/60/93/75/346609375.db2.gz KVOUKHRVFAJEAQ-UHFFFAOYSA-N -1 1 222.244 0.715 40 30 BCEBMM C=C(C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000005500513 355357345 /nfs/dbraw/zinc/35/73/45/355357345.db2.gz ADESRODTHOCWKB-QMMMGPOBSA-N -1 1 223.232 0.098 40 30 BCEBMM O=C1CN[C@H](c2ccc([N+](=O)[O-])cc2)N1[O-] ZINC000017429656 363538356 /nfs/dbraw/zinc/53/83/56/363538356.db2.gz CFFVILAHGOZRQM-VIFPVBQESA-N -1 1 223.188 0.414 40 30 BCEBMM CS(=O)(=O)[C@H](CO)/C(=N/[O-])c1ccccc1 ZINC000096524630 385275596 /nfs/dbraw/zinc/27/55/96/385275596.db2.gz KYPVJPBKHMIRRR-HNLKAFMCSA-N -1 1 243.284 0.270 40 30 BCEBMM Cc1ccc(C(=O)Nc2nn[n-]n2)nc1 ZINC000028259980 178352053 /nfs/dbraw/zinc/35/20/53/178352053.db2.gz GDGUAKQIYLPKSU-UHFFFAOYSA-N -1 1 204.193 0.539 40 30 BCEBMM CN(C)N1C(=O)/C(=N/[O-])SC1=S ZINC000017142845 342921111 /nfs/dbraw/zinc/92/11/11/342921111.db2.gz WQSFRKGOQGTGPU-UTCJRWHESA-N -1 1 205.264 0.111 40 30 BCEBMM C=CCC1(CCC)C(=O)[N-]C(=O)NC1=O ZINC000005649441 188337195 /nfs/dbraw/zinc/33/71/95/188337195.db2.gz JLGWSCSPIJQFQK-UHFFFAOYSA-N -1 1 210.233 0.715 40 30 BCEBMM N/C(COc1ccccc1/C=N/[O-])=N\O ZINC000096838247 368405637 /nfs/dbraw/zinc/40/56/37/368405637.db2.gz QTSBUJQNWIYIBI-VZUCSPMQSA-N -1 1 209.205 0.620 40 30 BCEBMM COC(=O)c1ccc(CN=Nc2nn[n-]n2)cc1 ZINC000006228872 384147627 /nfs/dbraw/zinc/14/76/27/384147627.db2.gz RQZNUDAEENDGHJ-IZZDOVSWSA-N -1 1 246.230 0.432 40 30 BCEBMM O=[N+]([O-])c1ccc(C=Nc2nnn[n-]2)cc1 ZINC000104131520 384803567 /nfs/dbraw/zinc/80/35/67/384803567.db2.gz BMUFWMGVOPUGRB-UITAMQMPSA-N -1 1 218.176 0.859 40 30 BCEBMM O=[N+]([O-])c1ccc(C=Nc2nn[n-]n2)cc1 ZINC000104131520 384803576 /nfs/dbraw/zinc/80/35/76/384803576.db2.gz BMUFWMGVOPUGRB-UITAMQMPSA-N -1 1 218.176 0.859 40 30 BCEBMM CCOC(=O)/C(=N\[O-])c1csc(N)n1 ZINC000017779953 170181193 /nfs/dbraw/zinc/18/11/93/170181193.db2.gz BTEPYCPXBCCSDL-YHYXMXQVSA-N -1 1 215.234 0.467 40 30 in-vitro BCEBMM O=C1C(=O)C2=C(NCCC2)C([O-])=C1Cl ZINC000104075811 188150654 /nfs/dbraw/zinc/15/06/54/188150654.db2.gz FGDSPZWMHNIZHI-UHFFFAOYSA-N -1 1 213.620 0.784 40 30 BCEBMM C=CCC1(/C(C)=C/C)C(=O)[N-]C(=O)NC1=O ZINC000001714768 188226379 /nfs/dbraw/zinc/22/63/79/188226379.db2.gz WPIQHWSPEILYJT-FNORWQNLSA-N -1 1 222.244 0.881 40 30 BCEBMM C=CCNC(=S)NNc1nc(C)cc(=O)[n-]1 ZINC000017013842 166396446 /nfs/dbraw/zinc/39/64/46/166396446.db2.gz HDLHDEOQLSHCMK-UHFFFAOYSA-N -1 1 239.304 0.055 40 30 BCEBMM C=CCC1(CC)C(=O)[N-]C(=S)NC1=O ZINC000005599457 355358245 /nfs/dbraw/zinc/35/82/45/355358245.db2.gz UWDYLKHIZYMJSU-UHFFFAOYSA-N -1 1 212.274 0.490 40 30 BCEBMM O=c1ccnc(NN=Cc2cccnc2)[n-]1 ZINC000004160160 183004606 /nfs/dbraw/zinc/00/46/06/183004606.db2.gz JCFRABLGGDNUSI-NTUHNPAUSA-N -1 1 215.216 0.611 40 30 BCEBMM C=CCC1(C/C=C\C)C(=O)[N-]C(=O)NC1=O ZINC000016927114 384473969 /nfs/dbraw/zinc/47/39/69/384473969.db2.gz JDPPIXRBPVYZLS-HYXAFXHYSA-N -1 1 222.244 0.881 40 30 BCEBMM C=C(C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)[O-] ZINC000001570742 386641120 /nfs/dbraw/zinc/64/11/20/386641120.db2.gz ADESRODTHOCWKB-MRVPVSSYSA-N -1 1 223.232 0.098 40 30 BCEBMM COc1ccc([C@@H]2NCC(=O)N2[O-])cc1 ZINC000017429706 175185209 /nfs/dbraw/zinc/18/52/09/175185209.db2.gz BVNBBAJQEMKGJU-SNVBAGLBSA-N -1 1 208.217 0.515 40 30 BCEBMM CC(=O)Nc1nc(C)c(CCC#N)c(=O)[n-]1 ZINC000017014248 342919419 /nfs/dbraw/zinc/91/94/19/342919419.db2.gz LMOAPYPWWMPIQW-UHFFFAOYSA-N -1 1 220.232 0.493 40 30 BCEBMM O=C(Nc1nn[n-]n1)c1cc([N+](=O)[O-])ccn1 ZINC000028259985 343128174 /nfs/dbraw/zinc/12/81/74/343128174.db2.gz QFEQWXIDZAGXHS-UHFFFAOYSA-N -1 1 235.163 0.139 40 30 BCEBMM CC(=O)Nc1nnc2n1NC(C)=CC(=O)[N-]2 ZINC000006591429 346653687 /nfs/dbraw/zinc/65/36/87/346653687.db2.gz VDFHKQGGARZPGY-UHFFFAOYSA-N -1 1 222.208 0.935 40 30 BCEBMM N#Cc1cn([C@@H]2CN3CCC2CC3)c(=O)[n-]c1=O ZINC000094342864 356838488 /nfs/dbraw/zinc/83/84/88/356838488.db2.gz WBXOXEAOMKIZRA-SNVBAGLBSA-N -1 1 246.270 0.087 40 30 BCEBMM C=CCCC1(CC=C)C(=O)[N-]C(=O)NC1=O ZINC000001710364 386650888 /nfs/dbraw/zinc/65/08/88/386650888.db2.gz DQGKLJUZHYUSMT-UHFFFAOYSA-N -1 1 222.244 0.881 40 30 BCEBMM CCCC1(CCS)C(=O)[N-]C(=O)NC1=O ZINC000004362776 322813099 /nfs/dbraw/zinc/81/30/99/322813099.db2.gz HATKAICMSCFKOK-UHFFFAOYSA-N -1 1 230.289 0.459 40 30 BCEBMM O=C1CC(C(F)(F)F)CC(=O)C1=N[O-] ZINC000217652751 388378460 /nfs/dbraw/zinc/37/84/60/388378460.db2.gz YSTZZNWDZXWBEO-UHFFFAOYSA-N -1 1 209.123 0.927 40 30 BCEBMM COC1CCC([C@@H]2NCC(=O)N2[O-])CC1 ZINC000004809295 174025558 /nfs/dbraw/zinc/02/55/58/174025558.db2.gz NOFBGDFSZAYNON-SFVIPPHHSA-N -1 1 214.265 0.339 40 30 BCEBMM CCCCC1(CCS)C(=O)[N-]C(=O)NC1=O ZINC000004775664 259301768 /nfs/dbraw/zinc/30/17/68/259301768.db2.gz RVZVUKWGGXUNRK-UHFFFAOYSA-N -1 1 244.316 0.849 40 30 BCEBMM CN1CC(=O)N([O-])[C@@]1(C)c1cccnc1 ZINC000004809317 342752406 /nfs/dbraw/zinc/75/24/06/342752406.db2.gz UJUMIUORLCWYJP-JTQLQIEISA-N -1 1 207.233 0.418 40 30 BCEBMM C=CCC1([C@@H](C)CC)C(=O)[N-]C(=O)NC1=O ZINC000005651434 188225090 /nfs/dbraw/zinc/22/50/90/188225090.db2.gz BJVVMKUXKQHWJK-ZETCQYMHSA-N -1 1 224.260 0.961 40 30 world BCEBMM [O-]c1c(O)ccc(/C=N/n2cnnc2)c1O ZINC000685937826 538763552 /nfs/dbraw/zinc/76/35/52/538763552.db2.gz UUVCFQFIAYERFN-KGVSQERTSA-N -1 1 220.188 0.277 40 30 BCEBMM O=C(Nc1nn[n-]n1)c1cc(Cl)ccn1 ZINC000028258562 384943436 /nfs/dbraw/zinc/94/34/36/384943436.db2.gz PSUHESAEMPFMFS-UHFFFAOYSA-N -1 1 224.611 0.884 40 30 BCEBMM COC1CCC([C@H]2NCC(=O)N2[O-])CC1 ZINC000001707072 174025546 /nfs/dbraw/zinc/02/55/46/174025546.db2.gz NOFBGDFSZAYNON-KTOWXAHTSA-N -1 1 214.265 0.339 40 30 BCEBMM CN1CC(=O)N([O-])[C@]1(C)c1cccnc1 ZINC000001707086 342710207 /nfs/dbraw/zinc/71/02/07/342710207.db2.gz UJUMIUORLCWYJP-SNVBAGLBSA-N -1 1 207.233 0.418 40 30 BCEBMM CC(C)=N/N=C1\NC(=O)C(CC(=O)[O-])S1 ZINC000005480788 346239321 /nfs/dbraw/zinc/23/93/21/346239321.db2.gz GABOZTDUCYEUJD-YFKPBYRVSA-N -1 1 229.261 0.445 40 30 BCEBMM C=C(C)[C@@]1(CC)C(=O)[N-]C(=O)N(C)C1=O ZINC000001843961 384469616 /nfs/dbraw/zinc/46/96/16/384469616.db2.gz FULFMHFZPUOSSW-JTQLQIEISA-N -1 1 210.233 0.667 40 30 BCEBMM O=C([O-])C(Cc1[nH]nnc1-c1ccccc1)=NO ZINC000016921367 384473137 /nfs/dbraw/zinc/47/31/37/384473137.db2.gz FDTSMSLETVPFQT-NTEUORMPSA-N -1 1 246.226 0.929 40 30 BCEBMM CS(=O)(=O)[C@@H](CO)/C(=N/[O-])c1ccccc1 ZINC000096524629 385274021 /nfs/dbraw/zinc/27/40/21/385274021.db2.gz KYPVJPBKHMIRRR-YHTNPHCKSA-N -1 1 243.284 0.270 40 30 BCEBMM O=C1CN[C@H](c2ccccc2[N+](=O)[O-])N1[O-] ZINC000001707074 342710428 /nfs/dbraw/zinc/71/04/28/342710428.db2.gz YVLWPQUUEHTKJI-VIFPVBQESA-N -1 1 223.188 0.414 40 30 BCEBMM CCOc1cc(CN=Nc2nn[n-]n2)ccc1O ZINC000013633653 346962993 /nfs/dbraw/zinc/96/29/93/346962993.db2.gz FWHYAJNAJBIXSB-IZZDOVSWSA-N -1 1 248.246 0.750 40 30 BCEBMM N#Cc1cn([C@H]2CN3CCC2CC3)c(=O)[n-]c1=O ZINC000094342865 356840976 /nfs/dbraw/zinc/84/09/76/356840976.db2.gz WBXOXEAOMKIZRA-JTQLQIEISA-N -1 1 246.270 0.087 40 30 BCEBMM NC(=S)NN=Cc1[n-]c(=O)nc2ccccc12 ZINC000016970731 181317716 /nfs/dbraw/zinc/31/77/16/181317716.db2.gz SLSPQBIRBVWLRV-LFYBBSHMSA-N -1 1 247.283 0.503 40 30 BCEBMM NC1=NN(c2ccccc2)C(=O)/C1=N/[O-] ZINC000016488439 181338873 /nfs/dbraw/zinc/33/88/73/181338873.db2.gz LFTYXYNEYOQJIT-KPKJPENVSA-N -1 1 204.189 0.136 40 30 BCEBMM O=C1CN[C@@H](c2ccc([N+](=O)[O-])cc2)N1[O-] ZINC000031672364 372087610 /nfs/dbraw/zinc/08/76/10/372087610.db2.gz CFFVILAHGOZRQM-SECBINFHSA-N -1 1 223.188 0.414 40 30 BCEBMM CC(=O)Nc1ccc([C@H]2NCC(=O)N2[O-])cc1 ZINC000031672386 385095792 /nfs/dbraw/zinc/09/57/92/385095792.db2.gz KZFFFOJWWBCKKB-NSHDSACASA-N -1 1 235.243 0.465 40 30 BCEBMM C=C(C)[C@@]1(CC)C(=O)[N-]C(=S)NC1=O ZINC000005599454 386813048 /nfs/dbraw/zinc/81/30/48/386813048.db2.gz ICYZMXDHEYQUHQ-UHFFFAOYSA-N -1 1 212.274 0.901 40 30 BCEBMM C=C(C)[C@]1(CC)C(=O)[N-]C(=S)NC1=O ZINC000005599454 386813053 /nfs/dbraw/zinc/81/30/53/386813053.db2.gz ICYZMXDHEYQUHQ-UHFFFAOYSA-N -1 1 212.274 0.901 40 30 BCEBMM Cc1ccc(N2NC(=O)/C(=N/[O-])C2=O)cc1C ZINC000005730609 397870080 /nfs/dbraw/zinc/87/00/80/397870080.db2.gz XBGSGOXLJPNEND-LCYFTJDESA-N -1 1 233.227 0.511 40 30 BCEBMM CN(/N=C(\C(=O)[O-])c1ccccc1)C1=NCCN1 ZINC000001645632 172292697 /nfs/dbraw/zinc/29/26/97/172292697.db2.gz HIVZBGYZUJHJTG-GDNBJRDFSA-N -1 1 246.270 0.366 40 30 BCEBMM COc1ccc2c(c1)O[C@@H](O)C(=O)N2[O-] ZINC000002018620 537003009 /nfs/dbraw/zinc/00/30/09/537003009.db2.gz GDNZNIJPBQATCZ-SECBINFHSA-N -1 1 211.173 0.128 40 30 endogenous,world BCEBMM CC(=O)Nc1ccc([C@@H]2NCC(=O)N2[O-])cc1 ZINC000004809320 342752312 /nfs/dbraw/zinc/75/23/12/342752312.db2.gz KZFFFOJWWBCKKB-LLVKDONJSA-N -1 1 235.243 0.465 40 30 BCEBMM Cc1[nH]c(=O)n(-c2ccccc2)c(=O)c1/C=N/[O-] ZINC000005401296 342763293 /nfs/dbraw/zinc/76/32/93/342763293.db2.gz TWLWZNVTRDUFEO-NTUHNPAUSA-N -1 1 245.238 0.642 40 30 BCEBMM C#CCn1c2c(c(=S)[n-]c1=O)CCC2 ZINC000409430766 343809135 /nfs/dbraw/zinc/80/91/35/343809135.db2.gz NDERYJPSMKFAAE-UHFFFAOYSA-N -1 1 206.270 0.654 40 30 BCEBMM O=C([O-])C(Cc1[nH]nnc1-c1ccccc1)=NO ZINC000004879765 187411543 /nfs/dbraw/zinc/41/15/43/187411543.db2.gz FDTSMSLETVPFQT-ZROIWOOFSA-N -1 1 246.226 0.929 40 30 BCEBMM Cc1[n-]c(=O)c([N+](=O)[O-])cc1Br ZINC000221975249 350208541 /nfs/dbraw/zinc/20/85/41/350208541.db2.gz HKZLXJYIBPJGFW-RXMQYKEDSA-N -1 1 233.021 0.912 40 30 BCEBMM CC(=N/O)/C(=N\[O-])C(=N\O)/C(C)=N\O ZINC000103768494 384785471 /nfs/dbraw/zinc/78/54/71/384785471.db2.gz OXXDUKPWJDYWIP-SAWQFKBRSA-N -1 1 202.170 0.347 40 30 BCEBMM C=CCC1(/C(C)=C\C)C(=O)[N-]C(=O)NC1=O ZINC000001710363 386650464 /nfs/dbraw/zinc/65/04/64/386650464.db2.gz WPIQHWSPEILYJT-ALCCZGGFSA-N -1 1 222.244 0.881 40 30 BCEBMM N#CCn1c2c(c(=S)[n-]c1=O)CCC2 ZINC000409432686 343826925 /nfs/dbraw/zinc/82/69/25/343826925.db2.gz XIGFQKBKBUDUJN-UHFFFAOYSA-N -1 1 207.258 0.544 40 30 BCEBMM O=C1CN[C@@H](c2ccccc2[N+](=O)[O-])N1[O-] ZINC000004809298 344265336 /nfs/dbraw/zinc/26/53/36/344265336.db2.gz YVLWPQUUEHTKJI-SECBINFHSA-N -1 1 223.188 0.414 40 30 BCEBMM C=C(C)[C@]1(CC)C(=O)[N-]C(=O)N(C)C1=O ZINC000001714750 346470269 /nfs/dbraw/zinc/47/02/69/346470269.db2.gz FULFMHFZPUOSSW-SNVBAGLBSA-N -1 1 210.233 0.667 40 30 BCEBMM CC(=O)C(C)=NNc1nc(C)cc(=O)[n-]1 ZINC000017352405 347242738 /nfs/dbraw/zinc/24/27/38/347242738.db2.gz JFEUYMSJSULWRT-WUXMJOGZSA-N -1 1 208.221 0.455 40 30 BCEBMM c1ccc(CCN=Nc2nn[n-]n2)cc1 ZINC000006884978 385858833 /nfs/dbraw/zinc/85/88/33/385858833.db2.gz XOCIFSIIHSNIHA-JXMROGBWSA-N -1 1 202.221 0.840 40 30 BCEBMM COc1ccc2c(c1)O[C@H](O)C(=O)N2[O-] ZINC000002018621 537003538 /nfs/dbraw/zinc/00/35/38/537003538.db2.gz GDNZNIJPBQATCZ-VIFPVBQESA-N -1 1 211.173 0.128 40 30 endogenous,world BCEBMM Cn1c(=O)[n-]c(-c2ccccc2)c(C#N)c1=O ZINC000000038063 398145786 /nfs/dbraw/zinc/14/57/86/398145786.db2.gz DIQUBHNQAPNQSW-UHFFFAOYSA-N -1 1 227.223 0.612 40 30 BCEBMM CN(C)c1ccc(/C=C2/C(=O)[N-]N(O)C2=O)cc1 ZINC000016186352 342907979 /nfs/dbraw/zinc/90/79/79/342907979.db2.gz PCXGWJQFCWFQSU-YFHOEESVSA-N -1 1 247.254 0.399 40 30 BCEBMM C=CC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O ZINC000001710381 355912808 /nfs/dbraw/zinc/91/28/08/355912808.db2.gz JYKMNZIAWVDMDX-UHFFFAOYSA-N -1 1 224.260 0.961 40 30 BCEBMM CN(/N=C(/C(=O)[O-])c1ccccc1)C1=NCCN1 ZINC000017258490 172291441 /nfs/dbraw/zinc/29/14/41/172291441.db2.gz HIVZBGYZUJHJTG-XNTDXEJSSA-N -1 1 246.270 0.366 40 30 BCEBMM COc1cccc(CN=Nc2nn[n-]n2)c1O ZINC000005361685 175241402 /nfs/dbraw/zinc/24/14/02/175241402.db2.gz CPUMUPXXOVLWTJ-BJMVGYQFSA-N -1 1 234.219 0.360 40 30 BCEBMM CN(C)N1C(=O)/C(=N\[O-])SC1=S ZINC000104246064 491128132 /nfs/dbraw/zinc/12/81/32/491128132.db2.gz WQSFRKGOQGTGPU-ZZXKWVIFSA-N -1 1 205.264 0.111 40 30 BCEBMM