smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOC(=O)C=C(O)c1ccccc1 ZINC000001716758 384449042 /nfs/dbraw/zinc/44/90/42/384449042.db2.gz UDLGHAZAGPRBHU-UHFFFAOYSA-N 0 2 204.225 1.989 40 30 BDEBLN CCSc1nc(SC)c(C#N)c(=O)[nH]1 ZINC000095115653 388759834 /nfs/dbraw/zinc/75/98/34/388759834.db2.gz KVYDAPNLZFJITI-UHFFFAOYSA-N 0 2 227.314 1.888 40 30 BDEBLN CC(=NO)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000104804857 168135454 /nfs/dbraw/zinc/13/54/54/168135454.db2.gz IOKULDITHLGXCJ-ZECSTPGPSA-N 0 2 231.255 1.875 40 30 BDEBLN CC1=NOC(=O)/C1=C\c1ccc(O)c([N+](=O)[O-])c1 ZINC000096193666 168136566 /nfs/dbraw/zinc/13/65/66/168136566.db2.gz SJUWIDWUBVKOQK-YWEYNIOJSA-N 0 2 248.194 1.617 40 30 BDEBLN O=C1OC(c2ccco2)N=C1C=Nc1nnc[nH]1 ZINC000004991755 342755999 /nfs/dbraw/zinc/75/59/99/342755999.db2.gz PKIHSGWDMFBXOE-NYYWCZLTSA-N 0 2 245.198 1.509 40 30 BDEBLN Cc1c(Br)c(=O)[nH]cc1C#N ZINC000048623217 343395252 /nfs/dbraw/zinc/39/52/52/343395252.db2.gz BZAYTLZKBSWGNW-UHFFFAOYSA-N 0 2 213.034 1.730 40 30 BDEBLN C=C(Br)CNC(=O)C(F)(F)F ZINC000001673696 188007239 /nfs/dbraw/zinc/00/72/39/188007239.db2.gz YDIHAWZEBRMEBT-UHFFFAOYSA-N 0 2 231.999 1.574 40 30 BDEBLN O/N=C\c1nncc(-c2ccccc2)n1 ZINC000100642970 181830674 /nfs/dbraw/zinc/83/06/74/181830674.db2.gz MUCFVKVYEZRNGZ-GHXNOFRVSA-N 0 2 200.201 1.347 40 30 BDEBLN CCOc1cc([N+](=O)[O-])cc(C#N)c1O ZINC000225291236 388651205 /nfs/dbraw/zinc/65/12/05/388651205.db2.gz YGUNRIODVDQHAN-UHFFFAOYSA-N 0 2 208.173 1.571 40 30 BDEBLN CC1=NN(c2ccccc2)C(=O)C1C=NC(N)=O ZINC000254738802 388857988 /nfs/dbraw/zinc/85/79/88/388857988.db2.gz LEAZPWRDALTESX-UHFFFAOYSA-N 0 2 244.254 1.384 40 30 BDEBLN C/C(=N/O)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000017430589 187251826 /nfs/dbraw/zinc/25/18/26/187251826.db2.gz ILFGJQKFKSEWSJ-POHAHGRESA-N 0 2 208.173 1.628 40 30 BDEBLN O=C([O-])c1ccccc1C#CCn1cc[nH+]c1 ZINC000585145369 343880507 /nfs/dbraw/zinc/88/05/07/343880507.db2.gz PIJUZXGNVGAEHH-UHFFFAOYSA-N 0 2 226.235 1.633 40 30 BDEBLN C/C(=N\O)C(=O)c1cccc([N+](=O)[O-])c1 ZINC000104095733 384799590 /nfs/dbraw/zinc/79/95/90/384799590.db2.gz ILFGJQKFKSEWSJ-UXBLZVDNSA-N 0 2 208.173 1.628 40 30 BDEBLN N#C[C@H]1CN(c2ccccc2Cl)CC1=O ZINC000072206670 259314672 /nfs/dbraw/zinc/31/46/72/259314672.db2.gz AYEBEDFPEVCOPA-QMMMGPOBSA-N 0 2 220.659 1.869 40 30 BDEBLN N#CC1CN(c2ccccc2Cl)CC1=O ZINC000072206670 259314675 /nfs/dbraw/zinc/31/46/75/259314675.db2.gz AYEBEDFPEVCOPA-QMMMGPOBSA-N 0 2 220.659 1.869 40 30 BDEBLN COc1cc(/C=N/O)c(OC)cc1/C=N/O ZINC000005915354 342771451 /nfs/dbraw/zinc/77/14/51/342771451.db2.gz FAZRDHBJJMCMAV-YDWXAUTNSA-N 0 2 224.216 1.320 40 30 BDEBLN [O-][n+]1c2c(nn1-c1ccccc1)/C(=N\O)CCC2 ZINC000090741611 187274727 /nfs/dbraw/zinc/27/47/27/187274727.db2.gz ZYNLIBFRCCLRLW-UVTDQMKNSA-N 0 2 244.254 1.020 40 30 BDEBLN O=C([O-])c1cccnc1C#CCn1cc[nH+]c1 ZINC000585145180 344179968 /nfs/dbraw/zinc/17/99/68/344179968.db2.gz GJQFNTBXRQXDAT-UHFFFAOYSA-N 0 2 227.223 1.028 40 30 BDEBLN N#Cc1c(N)[nH]c(=O)nc1-c1cccs1 ZINC000039379125 181076882 /nfs/dbraw/zinc/07/68/82/181076882.db2.gz NTPQBMKYZYDBOB-UHFFFAOYSA-N 0 2 218.241 1.365 40 30 BDEBLN COC(=O)c1cc(C=C(C)C)[nH]c(=O)c1C#N ZINC000008655362 388668935 /nfs/dbraw/zinc/66/89/35/388668935.db2.gz SGVGPALSLFMBLP-UHFFFAOYSA-N 0 2 232.239 1.456 40 30 BDEBLN Cc1cc(=O)[nH]c(N=NC2CCCC2)n1 ZINC000007891525 177711020 /nfs/dbraw/zinc/71/10/20/177711020.db2.gz SVJJWACPDGGXNA-UHFFFAOYSA-N 0 2 206.249 1.420 40 30 BDEBLN COc1ccc(/C(=N/O)C(C)=O)cc1OC ZINC000016911533 175045349 /nfs/dbraw/zinc/04/53/49/175045349.db2.gz VTZUTXOYHXRDHA-VAWYXSNFSA-N 0 2 223.228 1.471 40 30 BDEBLN N#C[C@@H]1CN(c2ccccc2Cl)CC1=O ZINC000072206672 259314677 /nfs/dbraw/zinc/31/46/77/259314677.db2.gz AYEBEDFPEVCOPA-MRVPVSSYSA-N 0 2 220.659 1.869 40 30 BDEBLN N#CC1CN(c2ccccc2Cl)CC1=O ZINC000072206672 259314678 /nfs/dbraw/zinc/31/46/78/259314678.db2.gz AYEBEDFPEVCOPA-MRVPVSSYSA-N 0 2 220.659 1.869 40 30 BDEBLN N#C[C@H]1CN(c2cccc(Cl)c2)CC1=O ZINC000072206674 259314700 /nfs/dbraw/zinc/31/47/00/259314700.db2.gz GILXAQVWRBQZAX-QMMMGPOBSA-N 0 2 220.659 1.869 40 30 BDEBLN N#CC1CN(c2cccc(Cl)c2)CC1=O ZINC000072206674 259314701 /nfs/dbraw/zinc/31/47/01/259314701.db2.gz GILXAQVWRBQZAX-QMMMGPOBSA-N 0 2 220.659 1.869 40 30 BDEBLN N=C(NO)/C(=N\O)c1nc2ccccc2s1 ZINC000002268942 181200152 /nfs/dbraw/zinc/20/01/52/181200152.db2.gz HIHRLZSGAOJULV-KPKJPENVSA-N 0 2 236.256 1.431 40 30 BDEBLN O=[N+]([O-])C=NNc1ccc([N+](=O)[O-])cc1 ZINC000005344444 182919198 /nfs/dbraw/zinc/91/91/98/182919198.db2.gz DCKGAGIKLJESHL-VMPITWQZSA-N 0 2 210.149 1.227 40 30 BDEBLN CC(C)=NNc1nnc(C(C)(C)C)c(=O)[nH]1 ZINC000004136666 187302743 /nfs/dbraw/zinc/30/27/43/187302743.db2.gz YATLXAQPIWTXKQ-UHFFFAOYSA-N 0 2 223.280 1.270 40 30 BDEBLN CC(C)(C#N)NC(=O)C(Cl)(Cl)Cl ZINC000005543931 353560018 /nfs/dbraw/zinc/56/00/18/353560018.db2.gz YRPYFHKEWGKUMN-UHFFFAOYSA-N 0 2 229.494 1.775 40 30 BDEBLN N#C[C@H]1C(=O)CC(=O)C[C@@H]1c1ccccc1 ZINC000100364981 181068314 /nfs/dbraw/zinc/06/83/14/181068314.db2.gz HDOYKMMLTJTTEK-VXGBXAGGSA-N 0 2 213.236 1.842 40 30 BDEBLN C=CCNc1nnc(C(C)(C)C)c(=O)[nH]1 ZINC000005154553 384523477 /nfs/dbraw/zinc/52/34/77/384523477.db2.gz SBMDCLKTJOLPOM-UHFFFAOYSA-N 0 2 208.265 1.060 40 30 BDEBLN COC(=O)C=C1C[C@@H](C)C2=C(N1)SCC2=O ZINC000104223310 384812941 /nfs/dbraw/zinc/81/29/41/384812941.db2.gz RZMDAJDYPOWCRZ-LTYDNXFVSA-N 0 2 239.296 1.200 40 30 BDEBLN COC(=O)CC1=Nc2scc(O)c2[C@H](C)C1 ZINC000104223310 384812948 /nfs/dbraw/zinc/81/29/48/384812948.db2.gz RZMDAJDYPOWCRZ-LTYDNXFVSA-N 0 2 239.296 1.200 40 30 BDEBLN CC(=NNc1ccccc1)c1no[n+]([O-])c1C ZINC000013301886 342865407 /nfs/dbraw/zinc/86/54/07/342865407.db2.gz QQCSXOJLRJFLEZ-WQLSENKSSA-N 0 2 232.243 1.453 40 30 BDEBLN O=C1/C(=N\O)c2cccc3c2N1CCC3 ZINC000006557505 182713737 /nfs/dbraw/zinc/71/37/37/182713737.db2.gz TZZWFISMBCDVKX-XFXZXTDPSA-N 0 2 202.213 1.158 40 30 BDEBLN O=C([O-])c1ccc(C#CCn2cc[nH+]c2)s1 ZINC000585145083 384783857 /nfs/dbraw/zinc/78/38/57/384783857.db2.gz CQEODNVZQBEMKR-UHFFFAOYSA-N 0 2 232.264 1.695 40 30 BDEBLN CC(=NO)c1c(C)[nH]n(-c2ccccc2)c1=O ZINC000006796066 168135523 /nfs/dbraw/zinc/13/55/23/168135523.db2.gz IOKULDITHLGXCJ-LUHPIMIVSA-N 0 2 231.255 1.875 40 30 BDEBLN Cc1ccc(N/C(=N/O)c2nonc2N)cc1 ZINC000018096113 342931471 /nfs/dbraw/zinc/93/14/71/342931471.db2.gz VHGWGOVZZFCPDD-UHFFFAOYSA-N 0 2 233.231 1.208 40 30 BDEBLN CCCCn1c(O)c(C#N)c(C)cc1=O ZINC000005832472 169034553 /nfs/dbraw/zinc/03/45/53/169034553.db2.gz JSCJSXHNBIXPBU-UHFFFAOYSA-N 0 2 206.245 1.534 40 30 BDEBLN ON=Cc1ccc(I)o1 ZINC000254703815 388859201 /nfs/dbraw/zinc/85/92/01/388859201.db2.gz QNVJIYRXICPKAZ-UHFFFAOYSA-N 0 2 236.996 1.692 40 30 BDEBLN CC1=NOC(=O)/C1=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000224119756 168136900 /nfs/dbraw/zinc/13/69/00/168136900.db2.gz SJUWIDWUBVKOQK-XBXARRHUSA-N 0 2 248.194 1.617 40 30 BDEBLN CCOC(=O)c1cc(C)c(C#N)c(=O)[nH]1 ZINC000016923389 170291632 /nfs/dbraw/zinc/29/16/32/170291632.db2.gz SRAULGKDQYDQCY-UHFFFAOYSA-N 0 2 206.201 1.144 40 30 BDEBLN COc1ccc(C(=O)CC(C#N)C#N)cc1 ZINC000049815580 175052709 /nfs/dbraw/zinc/05/27/09/175052709.db2.gz XJCORKKNFKREHK-UHFFFAOYSA-N 0 2 214.224 1.931 40 30 BDEBLN Cc1ccc(/C(CS(C)(=O)=O)=N\O)cc1 ZINC000096524442 178351116 /nfs/dbraw/zinc/35/11/16/178351116.db2.gz XRKUGYDJWURFSC-KHPPLWFESA-N 0 2 227.285 1.218 40 30 BDEBLN O=C([O-])c1ccc(C#CCn2cc[nH+]c2)cc1 ZINC000585145124 344179863 /nfs/dbraw/zinc/17/98/63/344179863.db2.gz DKEPZQAATUIFPO-UHFFFAOYSA-N 0 2 226.235 1.633 40 30 BDEBLN O/N=C(/Cn1cncn1)c1ccccc1 ZINC000005368847 386994314 /nfs/dbraw/zinc/99/43/14/386994314.db2.gz LSUILBQVJZPPQG-RAXLEYEMSA-N 0 2 202.217 1.157 40 30 BDEBLN C=CCn1c(=O)[nH]c(O)c(-c2ccccc2)c1=O ZINC000002028322 166350221 /nfs/dbraw/zinc/35/02/21/166350221.db2.gz JURRXBKKSGGYFV-JTQLQIEISA-N 0 2 244.250 1.035 40 30 BDEBLN C=CCn1c(O)c(-c2ccccc2)c(=O)[nH]c1=O ZINC000002028322 166350222 /nfs/dbraw/zinc/35/02/22/166350222.db2.gz JURRXBKKSGGYFV-JTQLQIEISA-N 0 2 244.250 1.035 40 30 BDEBLN COC1=CC(=O)C(=NO)c2ccccc21 ZINC000299888744 352549775 /nfs/dbraw/zinc/54/97/75/352549775.db2.gz VZDSXOWJTHNRGS-UHFFFAOYSA-N 0 2 203.197 1.435 40 30 BDEBLN O=C1NC(=S)C=C(O)C1=Cc1ccccc1O ZINC000005897726 188103227 /nfs/dbraw/zinc/10/32/27/188103227.db2.gz IGHVWBWZIDAFFP-YVMONPNESA-N 0 2 247.275 1.192 40 30 BDEBLN N#C[C@@H]1C(=O)CC(=O)C[C@@H]1c1ccccc1 ZINC000100364990 188158479 /nfs/dbraw/zinc/15/84/79/188158479.db2.gz HDOYKMMLTJTTEK-NEPJUHHUSA-N 0 2 213.236 1.842 40 30 BDEBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C=NO ZINC000100926495 180330845 /nfs/dbraw/zinc/33/08/45/180330845.db2.gz YWTGUGPWBFOVSW-GHXNOFRVSA-N 0 2 217.228 1.694 40 30 BDEBLN NC(=S)NN=Cc1ccc(O)c([N+](=O)[O-])c1 ZINC000001905455 181206170 /nfs/dbraw/zinc/20/61/70/181206170.db2.gz WDXLUCSGDMODBN-ONNFQVAWSA-N 0 2 240.244 1.088 40 30 BDEBLN O=C([O-])c1cccc(C#CCn2cc[nH+]c2)c1 ZINC000585145086 384781367 /nfs/dbraw/zinc/78/13/67/384781367.db2.gz CRMCRWMBRRTIQG-UHFFFAOYSA-N 0 2 226.235 1.633 40 30 BDEBLN Cc1[nH][nH]c(=O)c1N=Nc1cccc(F)c1 ZINC000013407963 385339156 /nfs/dbraw/zinc/33/91/56/385339156.db2.gz JCTOLXCQMNLQID-UHFFFAOYSA-N 0 2 220.207 1.099 40 30 BDEBLN O=C([O-])c1cccc(NC2=[NH+]CCS2)c1 ZINC000096516571 386607430 /nfs/dbraw/zinc/60/74/30/386607430.db2.gz GKCNHQMQQVSKCI-UHFFFAOYSA-N 0 2 222.269 1.709 40 30 BDEBLN CCOC(=O)[C@]12C[C@H]1/C(=N/O)c1ccccc1O2 ZINC000100322623 170286489 /nfs/dbraw/zinc/28/64/89/170286489.db2.gz FXCTZFMSAHZQTR-DRYKPYBASA-N 0 2 247.250 1.579 40 30 in-vitro BDEBLN O=[N+]([O-])c1ccc(O)c(/C=N/c2ncccn2)c1 ZINC000016546028 342912125 /nfs/dbraw/zinc/91/21/25/342912125.db2.gz UCJMGMWSSLZXIU-VGOFMYFVSA-N 0 2 244.210 1.841 40 30 BDEBLN O/N=C/c1nncc(-c2ccccc2)n1 ZINC000095611371 384383439 /nfs/dbraw/zinc/38/34/39/384383439.db2.gz MUCFVKVYEZRNGZ-KPKJPENVSA-N 0 2 200.201 1.347 40 30 BDEBLN N#C[C@@H]1CN(c2ccc(F)cc2)CC1=O ZINC000072206665 259314456 /nfs/dbraw/zinc/31/44/56/259314456.db2.gz CWTFLBFKBIUAHG-MRVPVSSYSA-N 0 2 204.204 1.355 40 30 BDEBLN N#CC1CN(c2ccc(F)cc2)CC1=O ZINC000072206665 259314457 /nfs/dbraw/zinc/31/44/57/259314457.db2.gz CWTFLBFKBIUAHG-MRVPVSSYSA-N 0 2 204.204 1.355 40 30 BDEBLN O=C(C#CCCO)OCc1ccccc1 ZINC000034454410 350171409 /nfs/dbraw/zinc/17/14/09/350171409.db2.gz FYDQVJJMOBIAKQ-UHFFFAOYSA-N 0 2 204.225 1.116 40 30 BDEBLN CC(=O)C(C#N)C(=S)NC(=O)c1ccccc1 ZINC000073658753 188132240 /nfs/dbraw/zinc/13/22/40/188132240.db2.gz JMSWYZCHWHNWJZ-JTQLQIEISA-N 0 2 246.291 1.473 40 30 BDEBLN CC(=O)/C=C\c1cc([N+](=O)[O-])ccc1O ZINC000017222941 188171127 /nfs/dbraw/zinc/17/11/27/188171127.db2.gz FNXHBARMWISRHV-IHWYPQMZSA-N 0 2 207.185 1.903 40 30 BDEBLN COC(=O)c1ccc(/C(Cl)=N/O)cc1 ZINC000095803904 384398660 /nfs/dbraw/zinc/39/86/60/384398660.db2.gz OSEDFBIVKALVNN-FLIBITNWSA-N 0 2 213.620 1.848 40 30 BDEBLN CCOC(=O)N1c2ccccc2OC1C#N ZINC000001590628 170240769 /nfs/dbraw/zinc/24/07/69/170240769.db2.gz YMTZIVQOPVGFAQ-JTQLQIEISA-N 0 2 218.212 1.892 40 30 BDEBLN N#C[C@H]1CN(c2ccc(Cl)cc2)CC1=O ZINC000072206678 259314494 /nfs/dbraw/zinc/31/44/94/259314494.db2.gz NWAQEUZXVVKKPZ-QMMMGPOBSA-N 0 2 220.659 1.869 40 30 BDEBLN N#CC1CN(c2ccc(Cl)cc2)CC1=O ZINC000072206678 259314496 /nfs/dbraw/zinc/31/44/96/259314496.db2.gz NWAQEUZXVVKKPZ-QMMMGPOBSA-N 0 2 220.659 1.869 40 30 BDEBLN CC(=O)C1C(=O)N[C@@H](Cc2ccccc2)C1=O ZINC000104183111 188150964 /nfs/dbraw/zinc/15/09/64/188150964.db2.gz KDCHPUAJMQKYQU-JTQLQIEISA-N 0 2 231.251 1.129 40 30 BDEBLN COC(=C/N=N/c1nc(C#N)c(C#N)[nH]1)OC ZINC000104285161 188151390 /nfs/dbraw/zinc/15/13/90/188151390.db2.gz PWADGSXOTUQTER-NTCAYCPXSA-N 0 2 232.203 1.328 40 30 BDEBLN CC(=O)Oc1cccnc1[C@H](C#N)C(C)=O ZINC000013208317 384349831 /nfs/dbraw/zinc/34/98/31/384349831.db2.gz CBBATKRIWXZZKS-SECBINFHSA-N 0 2 218.212 1.203 40 30 BDEBLN COc1ccc(C(=O)CC(C#N)C#N)cc1OC ZINC000036559221 175053001 /nfs/dbraw/zinc/05/30/01/175053001.db2.gz QDBKDDQBOBFIMV-UHFFFAOYSA-N 0 2 244.250 1.940 40 30 BDEBLN CC(C)(CO)/N=C/c1cccc([N+](=O)[O-])c1O ZINC000017429110 342924797 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