smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C(COc1ccccc1)=N\N=C1\SC(C)C(=O)N1C ZINC000095576866 185011330 /nfs/dbraw/zinc/01/13/30/185011330.db2.gz QJNIZWCWDJJMGQ-UFOKKMACSA-N 0 1 291.376 2.391 1 30 CEEFMN O=C1Cc2cc(-c3cccs3)ccc2C(=O)N1O ZINC000073200051 176461355 /nfs/dbraw/zinc/46/13/55/176461355.db2.gz SNPJDIINXHTFJD-UHFFFAOYSA-N 0 1 259.286 2.329 1 30 CEEFMN N=C(N)Nc1ncc(Cl)cc1C#Cc1ccccc1 ZINC000013436560 581097307 /nfs/dbraw/zinc/09/73/07/581097307.db2.gz URZFWJHNFFQSIT-UHFFFAOYSA-N 0 1 270.723 2.040 1 30 CEEFMN CN=C(Nc1cc(C)nn1CCC#N)c1ccccc1 ZINC000008664008 170344916 /nfs/dbraw/zinc/34/49/16/170344916.db2.gz OFKILLPFCWTLHD-UHFFFAOYSA-N 0 1 267.336 2.403 3 30 CEEFMN O=C(/C=C/c1cc(O)ccc1O)c1ccc(O)cc1O ZINC000039023199 174161945 /nfs/dbraw/zinc/16/19/45/174161945.db2.gz SCYSZHQHDOOZQM-ORCRQEGFSA-N 0 1 272.256 2.405 1 30 CEEFMN Cc1ccnc2c1C(=NNC(=N)N)C[C@H](c1cccs1)C2 ZINC000013474716 170554020 /nfs/dbraw/zinc/55/40/20/170554020.db2.gz YYDQGGNIGFDVCN-MZOMIQGXSA-N 0 1 299.403 2.159 1 30 CEEFMN O/N=C1/c2ccc(Cl)cc2OC[C@H]1n1ccnc1 ZINC000040762367 174397203 /nfs/dbraw/zinc/39/72/03/174397203.db2.gz CMOFHCBGGVIUJH-ZYUPPKHXSA-N 0 1 263.684 2.349 1 30 CEEFMN [O-]/N=C1/c2ccc(Cl)cc2OC[C@H]1n1cc[nH+]c1 ZINC000040762367 174397205 /nfs/dbraw/zinc/39/72/05/174397205.db2.gz CMOFHCBGGVIUJH-ZYUPPKHXSA-N 0 1 263.684 2.349 1 30 CEEFMN CCCCN1CCN(c2nc3ccccc3nc2C#N)CC1 ZINC000026652987 134749146 /nfs/dbraw/zinc/74/91/46/134749146.db2.gz MHIAPQFTRHIRKI-UHFFFAOYSA-N 0 1 295.390 2.424 1 30 CEEFMN CN1CCOC[C@H]1CCc1c[nH]c2ccc(C#N)cc12 ZINC000045358461 175362401 /nfs/dbraw/zinc/36/24/01/175362401.db2.gz VKYCMXJDUKFFRU-CQSZACIVSA-N 0 1 269.348 2.303 1 30 CEEFMN C=CCCC(=O)C([N+]#N)=C([O-])CCC(=O)c1ccccc1 ZINC000005940586 170158887 /nfs/dbraw/zinc/15/88/87/170158887.db2.gz CXZMPLLVNLLUQT-UHFFFAOYSA-N 0 1 284.315 2.425 1 30 CEEFMN C=CCCC([O-])=C([N+]#N)C(=O)CCC(=O)c1ccccc1 ZINC000005940586 170158888 /nfs/dbraw/zinc/15/88/88/170158888.db2.gz CXZMPLLVNLLUQT-UHFFFAOYSA-N 0 1 284.315 2.425 1 30 CEEFMN Cc1ccc(-c2ccc3c(c2)CC(=O)N(O)C3=O)o1 ZINC000073200048 176461072 /nfs/dbraw/zinc/46/10/72/176461072.db2.gz XASHSPHXDMFQEA-UHFFFAOYSA-N 0 1 257.245 2.169 1 30 CEEFMN CC(C)[C@@H]1Oc2cc3oc(=O)ccc3cc2/C1=N/O ZINC000101627200 276008237 /nfs/dbraw/zinc/00/82/37/276008237.db2.gz VYRMLCIFDGFKEL-RHIYTYFCSA-N 0 1 259.261 2.388 1 30 CEEFMN Cc1cc(-c2n[nH]c(-c3ccnc(C#N)c3)n2)ccn1 ZINC000049110188 526050108 /nfs/dbraw/zinc/05/01/08/526050108.db2.gz ICBXUMKVORWQHL-UHFFFAOYSA-N 0 1 262.276 2.109 1 30 CEEFMN O=C1c2c(cc(O)cc2O)OC1=C1C=CC(=O)CC1 ZINC000049110726 527120263 /nfs/dbraw/zinc/12/02/63/527120263.db2.gz PTISAXSQFMWXAK-AUWJEWJLSA-N 0 1 258.229 2.329 1 30 CEEFMN Cc1ccnc(NC[C@H](O)CON=C(C2CC2)C2CC2)c1 ZINC000011422380 581091586 /nfs/dbraw/zinc/09/15/86/581091586.db2.gz FZXIMNBELHTUKV-AWEZNQCLSA-N 0 1 289.379 2.355 1 30 CEEFMN N#C[C@@H]1CCCN1C(=O)[C@@H](N)Cc1csc2ccccc12 ZINC000103248354 185820221 /nfs/dbraw/zinc/82/02/21/185820221.db2.gz RGOITLYLQBRTDW-JSGCOSHPSA-N 0 1 299.399 2.286 1 30 CEEFMN C=C(C)[C@@H](O)Cc1c(OC)cc(O)c2c(=O)cc(C)oc12 ZINC000015273914 560230148 /nfs/dbraw/zinc/23/01/48/560230148.db2.gz HPHRKLAQYUCXBZ-NSHDSACASA-N 0 1 290.315 2.295 1 30 biogenic,in-vitro CEEFMN N#Cc1c(=O)[nH]c(SC[C@@H]2CO2)nc1-c1ccccc1 ZINC000096910364 185129016 /nfs/dbraw/zinc/12/90/16/185129016.db2.gz YCDJLQBONRDUES-JTQLQIEISA-N 0 1 285.328 2.212 1 30 CEEFMN COCCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000072118936 176319448 /nfs/dbraw/zinc/31/94/48/176319448.db2.gz DGXIONGICIXTBC-UHFFFAOYSA-N 0 1 287.344 2.047 1 30 CEEFMN NC(=O)/C(=N/O)C1=NC2(CCCCC2)Cc2ccccc21 ZINC000015188406 303234864 /nfs/dbraw/zinc/23/48/64/303234864.db2.gz QFRZZOJPRPSCKZ-XMHGGMMESA-N 0 1 285.347 2.050 2 30 CEEFMN O=C(/C=C\c1ccc(O)cc1O)c1ccc(O)cc1O ZINC000095918972 290847708 /nfs/dbraw/zinc/84/77/08/290847708.db2.gz ZWTDXYUDJYDHJR-KXFIGUGUSA-N 0 1 272.256 2.405 1 30 biogenic,in-vitro CEEFMN CCCCCCOc1ccc(C=NNC(=N)NO)cc1 ZINC000071334961 176126944 /nfs/dbraw/zinc/12/69/44/176126944.db2.gz XJVRYNZXXRCGQC-LFIBNONCSA-N 0 1 278.356 2.483 1 30 CEEFMN CCCCc1nc(C2=NO[C@@H](C#N)C2)c(Cl)[nH]1 ZINC000027197709 581095032 /nfs/dbraw/zinc/09/50/32/581095032.db2.gz VUTFOXQLWNOLHY-SSDOTTSWSA-N 0 1 252.705 2.422 1 30 CEEFMN Cc1ccc(SCC=NNC2=NC(=O)CS2)cc1 ZINC000045254409 175336730 /nfs/dbraw/zinc/33/67/30/175336730.db2.gz UHEBJIDHFIIKKT-MLPAPPSSSA-N 0 1 279.390 2.292 1 30 CEEFMN C/C(COc1ccccc1)=N\N=C1\SC(C)C(=O)N1C ZINC000095576867 185010977 /nfs/dbraw/zinc/01/09/77/185010977.db2.gz QJNIZWCWDJJMGQ-ZXSLHJCKSA-N 0 1 291.376 2.391 1 30 CEEFMN Cc1ccnc2c1C(=NNC(=N)N)C[C@@H](c1ccccc1)C2 ZINC000013474669 170554242 /nfs/dbraw/zinc/55/42/42/170554242.db2.gz NYCXPFMRNFIPAQ-SYPKWCCASA-N 0 1 293.374 2.098 1 30 CEEFMN C/C(COc1ccccc1)=N\N=C1/NC(=O)C(C)S1 ZINC000095575843 185011053 /nfs/dbraw/zinc/01/10/53/185011053.db2.gz MZSJHOITEUNQSC-KXUVPBGPSA-N 0 1 277.349 2.049 1 30 CEEFMN CC1(C)OC(=O)C(=CNc2cccc(O)c2)C(=O)O1 ZINC000101617970 185750441 /nfs/dbraw/zinc/75/04/41/185750441.db2.gz BZYQCDGMTRUKJB-VGOFMYFVSA-N 0 1 263.249 2.174 1 30 CEEFMN CCC1S/C(=N/N=C(\C)COc2ccccc2)NC1=O ZINC000095577920 185011556 /nfs/dbraw/zinc/01/15/56/185011556.db2.gz AEIXNFLIHCSTGP-SEJMYLSOSA-N 0 1 291.376 2.439 1 30 CEEFMN COc1cc(C(C)=O)cc(C[N+](=O)C(C)(C)C)c1[O-] ZINC000072142277 176323722 /nfs/dbraw/zinc/32/37/22/176323722.db2.gz HYXSQKVBTYVAPD-NVNXTCNLSA-N 0 1 265.309 2.331 1 30 CEEFMN CC(C)=CCC1=C([O-])C(O)C(=C(O)CC(C)C)C1=O ZINC000014441796 571706494 /nfs/dbraw/zinc/70/64/94/571706494.db2.gz PPIJHFDNRWNWJU-QMTHXVAHSA-N 0 1 266.337 2.330 1 30 endogenous,in-man CEEFMN CN(C)CCO/N=C1/c2cccn2-c2ccsc21 ZINC000001891429 169762055 /nfs/dbraw/zinc/76/20/55/169762055.db2.gz BLLXLUVDRGHQHD-OWBHPGMISA-N 0 1 261.350 2.183 1 30 CEEFMN C=C(C)CN1Cc2cccc3[nH]c(=O)n(c32)CC1(C)C ZINC000005853585 170147483 /nfs/dbraw/zinc/14/74/83/170147483.db2.gz PQDRSPKBJZPNRP-UHFFFAOYSA-N 0 1 271.364 2.500 1 30 CEEFMN N=C(N)NN=Cc1ccc2c(c1)Cc1ccccc1-2 ZINC000045189955 175326391 /nfs/dbraw/zinc/32/63/91/175326391.db2.gz KUWKFEWCOQHBCR-GIJQJNRQSA-N 0 1 250.305 2.075 1 30 CEEFMN CC(C)[C@H]1Oc2cc3oc(=O)ccc3cc2/C1=N/O ZINC000101627196 277981893 /nfs/dbraw/zinc/98/18/93/277981893.db2.gz VYRMLCIFDGFKEL-JNINTMOKSA-N 0 1 259.261 2.388 1 30 CEEFMN N#Cc1c(=O)[nH]c(SC[C@H]2CO2)nc1-c1ccccc1 ZINC000096910365 185128870 /nfs/dbraw/zinc/12/88/70/185128870.db2.gz YCDJLQBONRDUES-SNVBAGLBSA-N 0 1 285.328 2.212 1 30 CEEFMN CCOC(=O)C1c2nc3ccccc3n2CCC1=O ZINC000100024975 185701701 /nfs/dbraw/zinc/70/17/01/185701701.db2.gz BUSRMVBYKJRYIW-WYMLVPIESA-N 0 1 258.277 2.272 1 30 CEEFMN O=C(/C=C1\C(=O)Nc2ccccc21)c1ccc(O)cc1O ZINC000071330053 176124529 /nfs/dbraw/zinc/12/45/29/176124529.db2.gz FWSWDXQVXDSDAX-WQLSENKSSA-N 0 1 281.267 2.316 1 30 CEEFMN COC(=O)C1=C(O)C=C(Nc2ccccc2C#N)C[C@H]1C ZINC000027328872 171513741 /nfs/dbraw/zinc/51/37/41/171513741.db2.gz KFZQZCXVTAVTOS-BMIGLBTASA-N 0 1 284.315 2.252 1 30 CEEFMN C=C(C)C[N@@H+]1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1CC ZINC000006424680 170199957 /nfs/dbraw/zinc/19/99/57/170199957.db2.gz AYMAGGCHYFJDCB-ZDUSSCGKSA-N 0 1 271.364 2.500 1 30 CEEFMN C=C(C)CN1Cc2cccc3[nH]c(=O)n(c32)C[C@@H]1CC ZINC000006424680 170199958 /nfs/dbraw/zinc/19/99/58/170199958.db2.gz AYMAGGCHYFJDCB-ZDUSSCGKSA-N 0 1 271.364 2.500 1 30 CEEFMN Cc1cc(O)c2c3c1C(=O)C(=O)C(C)=C3OC2(C)C ZINC000013434435 560216823 /nfs/dbraw/zinc/21/68/23/560216823.db2.gz AGQMXCDPDAUABZ-UHFFFAOYSA-N 0 1 258.273 2.462 1 30 biogenic,in-vitro CEEFMN Cc1ccnc(NC[C@@H](O)CON=C(C2CC2)C2CC2)c1 ZINC000011422381 581091693 /nfs/dbraw/zinc/09/16/93/581091693.db2.gz FZXIMNBELHTUKV-CQSZACIVSA-N 0 1 289.379 2.355 1 30 CEEFMN CCCCc1nc(C2=NO[C@H](C#N)C2)c(Cl)[nH]1 ZINC000027197713 581095003 /nfs/dbraw/zinc/09/50/03/581095003.db2.gz VUTFOXQLWNOLHY-ZETCQYMHSA-N 0 1 252.705 2.422 1 30 CEEFMN O/N=C1/c2ccc(Cl)cc2OC[C@@H]1n1ccnc1 ZINC000040762365 174397057 /nfs/dbraw/zinc/39/70/57/174397057.db2.gz CMOFHCBGGVIUJH-RYPPMWICSA-N 0 1 263.684 2.349 1 30 CEEFMN [O-]/N=C1/c2ccc(Cl)cc2OC[C@@H]1n1cc[nH+]c1 ZINC000040762365 174397058 /nfs/dbraw/zinc/39/70/58/174397058.db2.gz CMOFHCBGGVIUJH-RYPPMWICSA-N 0 1 263.684 2.349 1 30 CEEFMN Cc1ccc2c(n1)C[C@H](c1ccccc1)CC2=NNC(=N)N ZINC000013474664 170553664 /nfs/dbraw/zinc/55/36/64/170553664.db2.gz FCEIGNRTVUUHGW-JEEMYIIMSA-N 0 1 293.374 2.098 1 30 CEEFMN CCC1S/C(=N/N=C(\C)COc2ccccc2)NC1=O ZINC000095577919 185011077 /nfs/dbraw/zinc/01/10/77/185011077.db2.gz AEIXNFLIHCSTGP-HMHNVIDESA-N 0 1 291.376 2.439 1 30 CEEFMN CC(=N[N-]c1[nH+]c2ccccc2n1C)c1ccncn1 ZINC000005544305 170111340 /nfs/dbraw/zinc/11/13/40/170111340.db2.gz OSAIKAVHADRYSU-VCHYOVAHSA-N 0 1 266.308 2.199 1 30 CEEFMN CN1CCOC[C@@H]1CCc1c[nH]c2ccc(C#N)cc12 ZINC000045358459 175362643 /nfs/dbraw/zinc/36/26/43/175362643.db2.gz VKYCMXJDUKFFRU-AWEZNQCLSA-N 0 1 269.348 2.303 1 30 CEEFMN C/C(COc1ccccc1)=N\N=C1/NC(=O)C(C)S1 ZINC000095575844 185010837 /nfs/dbraw/zinc/01/08/37/185010837.db2.gz MZSJHOITEUNQSC-CNOAHFENSA-N 0 1 277.349 2.049 1 30 CEEFMN CCCCCCCCCCCCNC(=O)CNC(=O)CN ZINC000043335150 175010961 /nfs/dbraw/zinc/01/09/61/175010961.db2.gz WNVRJUMUPANERF-UHFFFAOYSA-N 0 1 299.459 2.098 1 30 CEEFMN