smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCn1c2ccccc2c(C=C2C(=O)NC(=O)NC2=O)c1-c1ccccc1 ZINC000103218898 222326975 /nfs/dbraw/zinc/32/69/75/222326975.db2.gz IHGXDWBTFLFTPB-UHFFFAOYSA-N 0 1 371.396 3.244 1 30 FGEFMN CCCCCCCCc1ccc(NC(=O)[C@@H]([NH3+])CC[P@](=O)([O-])O)cc1 ZINC000038152244 205039056 /nfs/dbraw/zinc/03/90/56/205039056.db2.gz CSAPJUDXEBTDJR-KRWDZBQOSA-N 0 1 370.430 3.423 1 30 FGEFMN COc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1CN1CCOCC1 ZINC000040934379 205085132 /nfs/dbraw/zinc/08/51/32/205085132.db2.gz WDAHOVVHQOJONN-BQYQJAHWSA-N 0 1 353.418 3.129 1 30 FGEFMN Cc1ccc(-c2nc(N3CCN(c4ccccc4)CC3)[nH]c(=O)c2C#N)cc1 ZINC000003649636 132385619 /nfs/dbraw/zinc/38/56/19/132385619.db2.gz REIHWSWOMHTLEJ-UHFFFAOYSA-N 0 1 371.444 3.356 1 30 FGEFMN C[C@@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C([O-])=C[N+]#N ZINC000013604314 204537850 /nfs/dbraw/zinc/53/78/50/204537850.db2.gz WKVYZSVMKCPHFE-HPEZHBDHSA-N 0 1 370.493 3.365 1 30 FGEFMN N=C(N)NC(O)=Cn1c(-c2ccccc2)ccc1-c1cccc(Cl)c1 ZINC000029039296 204894294 /nfs/dbraw/zinc/89/42/94/204894294.db2.gz LSKSBISQBMJQDF-UHFFFAOYSA-N 0 1 352.825 3.276 1 30 FGEFMN CC1(C)c2ccccc2C(=O)C(=C2Nc3ccccc3S(=O)(=O)N2)C1=O ZINC000038331037 205039614 /nfs/dbraw/zinc/03/96/14/205039614.db2.gz YQKCBBAKLRUUAI-UHFFFAOYSA-N 0 1 368.414 3.029 1 30 FGEFMN CCOc1cc(O)c(C(=O)/C=C/c2ccco2)cc1CN1CCOCC1 ZINC000040918431 205084982 /nfs/dbraw/zinc/08/49/82/205084982.db2.gz FOHOKHRIFMFYIC-AATRIKPKSA-N 0 1 357.406 3.112 1 30 FGEFMN O=c1[nH]c2ccc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)cc2[nH]1 ZINC000001483725 203859841 /nfs/dbraw/zinc/85/98/41/203859841.db2.gz PNSPSQVGHSAHIY-UHFFFAOYSA-N 0 1 363.436 3.302 1 30 FGEFMN COc1ccc2c(OC(C)C)c(C(=O)Nc3nn[nH]n3)sc2c1Cl ZINC000028093102 204874484 /nfs/dbraw/zinc/87/44/84/204874484.db2.gz SIRSOTJKZTZTMH-UHFFFAOYSA-N 0 1 367.818 3.500 1 30 FGEFMN CCCCCCCCCCOc1ccc(CNC(CO)(CO)CO)cc1 ZINC000096906594 209160810 /nfs/dbraw/zinc/16/08/10/209160810.db2.gz XKIWIMALBQLZAX-UHFFFAOYSA-N 0 1 367.530 3.011 1 30 FGEFMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)c1 ZINC000096258215 209145756 /nfs/dbraw/zinc/14/57/56/209145756.db2.gz JBWDWAQYTUJKQF-UHFFFAOYSA-N 0 1 363.442 3.460 1 30 FGEFMN COC(=O)C(C#N)=C1C(=O)C(C)=C(C)C(O)=C1Sc1cccc(C)c1 ZINC000043524032 208305444 /nfs/dbraw/zinc/30/54/44/208305444.db2.gz AJWFIVFEBGCQMC-AWEZNQCLSA-N 0 1 355.415 3.142 1 30 FGEFMN CCCCCCCOC(=O)c1ccc(C[NH2+]CCC[P@](=O)([O-])O)cc1 ZINC000036178206 208148591 /nfs/dbraw/zinc/14/85/91/208148591.db2.gz POPQMXAKAVJFNJ-UHFFFAOYSA-N 0 1 371.414 3.471 1 30 FGEFMN COc1cc2oc(C)cc(=O)c2c(O)c1C[C@@H](C)C1=CC(=O)C[C@H](C)O1 ZINC000013385313 291072030 /nfs/dbraw/zinc/07/20/30/291072030.db2.gz GFQUJIAHKWWWGM-MNOVXSKESA-N 0 1 358.390 3.256 1 30 biogenic,in-vitro FGEFMN COc1cccc(/C=C/C(=O)c2cc3ccc(O)cc3oc2=O)c1OC ZINC000096937770 209164752 /nfs/dbraw/zinc/16/47/52/209164752.db2.gz CNUBJIMIGDULCB-VQHVLOKHSA-N 0 1 352.342 3.412 1 30 FGEFMN N#Cc1ccc2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1 ZINC000038157657 136118656 /nfs/dbraw/zinc/11/86/56/136118656.db2.gz SXUBSOIAZWRURN-UHFFFAOYSA-N 0 1 372.354 3.175 1 30 FGEFMN COc1cc(C=CC(O)=CC(=O)C[C@@H](O)c2ccc(O)cc2)ccc1O ZINC000103544458 291070721 /nfs/dbraw/zinc/07/07/21/291070721.db2.gz VWXOCQKDEKTFRM-NKOSSYNFSA-N 0 1 356.374 3.254 1 30 biogenic,in-vitro FGEFMN Cc1[nH]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000169330574 209517893 /nfs/dbraw/zinc/51/78/93/209517893.db2.gz DKFACVHVJYFJLK-UFFVCSGVSA-N 0 1 361.405 3.423 1 30 FGEFMN CC(C)(C)NC(O)=NS(=O)(=O)c1ccccc1N[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000071317392 221341971 /nfs/dbraw/zinc/34/19/71/221341971.db2.gz XCVYWQFNBIOPIX-GZBFAFLISA-N 0 1 365.499 3.278 1 30 FGEFMN N#Cc1cccc(-c2nc3sc(CN4CCSCC4)cc3c(N)n2)c1 ZINC000118596109 222512558 /nfs/dbraw/zinc/51/25/58/222512558.db2.gz YCHMESNXFSLLRN-UHFFFAOYSA-N 0 1 367.503 3.361 1 30 FGEFMN O=c1[nH]c2cccc(C#CCN3CCC(Cc4ccc(F)cc4)CC3)c2[nH]1 ZINC000028225011 210163735 /nfs/dbraw/zinc/16/37/35/210163735.db2.gz DNMQIWRAJSXHTF-UHFFFAOYSA-N 0 1 363.436 3.302 1 30 FGEFMN CC1(C)O[C@H]2Oc3ccc(C(=O)/C=C/c4ccccc4)c(O)c3[C@H]2[C@@H]1O ZINC000014721518 291067396 /nfs/dbraw/zinc/06/73/96/291067396.db2.gz BIKNREOOENVYGF-ZLMOQVSZSA-N 0 1 352.386 3.260 1 30 biogenic,in-vitro FGEFMN CCCCCCCCC[C@H](O)C[C@H](O)C[C@@H](O)C[C@@H]1CC(=O)CC(=O)O1 ZINC000100406276 291068444 /nfs/dbraw/zinc/06/84/44/291068444.db2.gz ARGVINANGBOADS-IMBTUZDBSA-N 0 1 372.502 3.138 1 30 biogenic,in-vitro FGEFMN COc1cc(O)c(C/C=C(/C)CO)c(O)c1C(=O)/C=C/c1ccc(O)cc1 ZINC000095099506 291070695 /nfs/dbraw/zinc/07/06/95/291070695.db2.gz PAISPFQETXMRRU-QSGUOTLHSA-N 0 1 370.401 3.189 1 30 biogenic,in-vitro FGEFMN CCCCCCCCc1cccc(NC(=O)[C@@H]([NH3+])CC[P@](=O)([O-])O)c1 ZINC000096904210 222138099 /nfs/dbraw/zinc/13/80/99/222138099.db2.gz FMLHSOGKNHADEE-KRWDZBQOSA-N 0 1 370.430 3.423 1 30 FGEFMN CC[C@H](C)/C=C(C)/C=C/C1=CC2=C(Cl)C(=O)[C@@](C)(O)[C@@H](O)[C@@H]2CO1 ZINC000013905025 220099095 /nfs/dbraw/zinc/09/90/95/220099095.db2.gz GJRRBURMULHWIH-XXAKLLPISA-N 0 1 352.858 3.253 1 30 FGEFMN CN(C)c1ccc(-c2nc(N3CCc4ccccc4C3)[nH]c(=O)c2C#N)cc1 ZINC000003649568 132385560 /nfs/dbraw/zinc/38/55/60/132385560.db2.gz VAMZOLSIQQIFHP-UHFFFAOYSA-N 0 1 371.444 3.350 1 30 FGEFMN COc1cc(C#N)c(NC(=O)CN2CC[C@]3(C)C[C@H]2CC3(C)C)cc1OC ZINC000004502037 263333688 /nfs/dbraw/zinc/33/36/88/263333688.db2.gz RBWMZUFQHUIPAR-QVKFZJNVSA-N 0 1 371.481 3.415 2 30 FGEFMN COc1ccc(C(=O)[O-])cc1-c1ccc2c(Cl)cnc(NC(N)=[NH2+])c2c1 ZINC000026965135 581096734 /nfs/dbraw/zinc/09/67/34/581096734.db2.gz YUXNQMBHQSETEY-UHFFFAOYSA-N 0 1 370.796 3.167 1 30 FGEFMN COc1cc(C=CC(O)=CC(C)=O)cc(I)c1O ZINC000101067619 222260314 /nfs/dbraw/zinc/26/03/14/222260314.db2.gz SXWYVEBLGNHGFC-STMOGGTPSA-N 0 1 360.147 3.050 1 30 FGEFMN CCCCCCCCc1ccc(CC[C@@H]([NH3+])[C@@H](O)C[P@](=O)([O-])O)cc1 ZINC000036178119 205006801 /nfs/dbraw/zinc/00/68/01/205006801.db2.gz BGPIKLDZOZBUEW-MOPGFXCFSA-N 0 1 371.458 3.388 1 30 FGEFMN COC(=O)C(C#N)=C1C(=O)C(C)=C(C)C(O)=C1Sc1ccc(C)cc1 ZINC000043511506 205104530 /nfs/dbraw/zinc/10/45/30/205104530.db2.gz YOQDLAIEHOKACL-AWEZNQCLSA-N 0 1 355.415 3.142 1 30 FGEFMN CCCOc1ccc2c(c1)C(=NNC(=N)N)c1cc(OCCC)ccc1-2 ZINC000005171868 206189478 /nfs/dbraw/zinc/18/94/78/206189478.db2.gz BQRGVCUSYIEHMO-UHFFFAOYSA-N 0 1 352.438 3.480 3 30 FGEFMN O=C1c2nc[nH]c2C(=O)C(Cl)=C1Nc1ccc(Br)cc1 ZINC000040865359 205082987 /nfs/dbraw/zinc/08/29/87/205082987.db2.gz AGELTLHZWRVAQW-UHFFFAOYSA-N 0 1 352.575 3.114 1 30 FGEFMN O=C1c2nc[nH]c2C(=O)C(Nc2ccc(Br)cc2)=C1Cl ZINC000040865359 205082988 /nfs/dbraw/zinc/08/29/88/205082988.db2.gz AGELTLHZWRVAQW-UHFFFAOYSA-N 0 1 352.575 3.114 1 30 FGEFMN CCCCCCCc1cccc(NC(=O)[C@H]([NH3+])CC[P@](=O)([O-])O)c1 ZINC000043562130 205104192 /nfs/dbraw/zinc/10/41/92/205104192.db2.gz MJDHSZLHTYMUAD-MRXNPFEDSA-N 0 1 356.403 3.033 1 30 FGEFMN COC1C(=O)C2=C(C(=O)C1=C(C)C)[C@]1(O)C[C@@H]3[C@](CCCC3(C)C)(C2)O1 ZINC000044387394 208312714 /nfs/dbraw/zinc/31/27/14/208312714.db2.gz DUWHKUPNNGPNFK-ZEWGMFERSA-N 0 1 360.450 3.069 1 30 in-vitro FGEFMN CO[C@]1(C#C[C@@](O)(Cc2ccccc2)c2ccccc2)CN2CCC1CC2 ZINC000028563341 206753081 /nfs/dbraw/zinc/75/30/81/206753081.db2.gz JHVGODZODVAJRI-DNQXCXABSA-N 0 1 361.485 3.231 1 30 FGEFMN COc1cc([C@H](O)CC(=O)C=C(O)C=Cc2ccc(O)cc2)ccc1O ZINC000103544454 291071390 /nfs/dbraw/zinc/07/13/90/291071390.db2.gz LCGIDMGXEYDCFN-UZTYHJDCSA-N 0 1 356.374 3.254 1 30 biogenic,in-vitro FGEFMN CCCCCCCCc1ccc(CC[C@H]([NH3+])[C@H](O)C[P@](=O)([O-])O)cc1 ZINC000036178110 208150151 /nfs/dbraw/zinc/15/01/51/208150151.db2.gz BGPIKLDZOZBUEW-RBUKOAKNSA-N 0 1 371.458 3.388 1 30 FGEFMN O=C(NO)c1ccc(-c2ccc(CN3CCc4ccccc4C3)cn2)s1 ZINC000040764297 208267939 /nfs/dbraw/zinc/26/79/39/208267939.db2.gz SLUPFGOMEYGYGB-UHFFFAOYSA-N 0 1 365.458 3.487 1 30 FGEFMN COc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1CN1CCN(C)CC1 ZINC000040412116 208252451 /nfs/dbraw/zinc/25/24/51/208252451.db2.gz NJVJZLFTXAHOQQ-CMDGGOBGSA-N 0 1 366.461 3.044 1 30 FGEFMN O=C1c2nc[nH]c2C(=O)C(Nc2cccc(Cl)c2)=C1Br ZINC000040424206 208253025 /nfs/dbraw/zinc/25/30/25/208253025.db2.gz OFUSJAHPWUGBGY-UHFFFAOYSA-N 0 1 352.575 3.161 1 30 FGEFMN O=C1c2nc[nH]c2C(=O)C(Br)=C1Nc1cccc(Cl)c1 ZINC000040424206 208253031 /nfs/dbraw/zinc/25/30/31/208253031.db2.gz OFUSJAHPWUGBGY-UHFFFAOYSA-N 0 1 352.575 3.161 1 30 FGEFMN N#Cc1cccc(N2CCN(CCN3CCC(C(F)(F)F)CC3)C2=O)c1 ZINC000042892409 208298711 /nfs/dbraw/zinc/29/87/11/208298711.db2.gz ZULQKQGLUORZDC-UHFFFAOYSA-N 0 1 366.387 3.075 1 30 FGEFMN COc1cc2oc(C)cc(=O)c2c(O)c1C[C@H](C)C1=CC(=O)C[C@H](C)O1 ZINC000013385314 291072018 /nfs/dbraw/zinc/07/20/18/291072018.db2.gz GFQUJIAHKWWWGM-QWRGUYRKSA-N 0 1 358.390 3.256 1 30 biogenic,in-vitro FGEFMN COc1cccc(-c2ccc(-n3ccc4[nH]c(=O)c(C#N)c(O)c43)cc2)c1O ZINC000096913623 209161554 /nfs/dbraw/zinc/16/15/54/209161554.db2.gz NGTWIHXBRKGTAB-UHFFFAOYSA-N 0 1 373.368 3.277 1 30 FGEFMN COc1nc(C)nc(/N=C/c2cc(Cl)cc(Br)c2O)n1 ZINC000096932899 222142302 /nfs/dbraw/zinc/14/23/02/222142302.db2.gz ZFUZLVYYHMPOHP-PJQLUOCWSA-N 0 1 357.595 3.061 1 30 FGEFMN CC1=CC(=O)c2c(O)c(C3=C(C)C(=O)c4cccc(O)c4C3=O)ccc2C1=O ZINC000044417732 560085229 /nfs/dbraw/zinc/08/52/29/560085229.db2.gz ITGPISXKMZIRAV-UHFFFAOYSA-N 0 1 374.348 3.276 1 30 biogenic,in-vitro FGEFMN Cc1ccc(NS(=O)(=O)c2ccc(-c3ccc(C#N)cc3)cc2)nc1C ZINC000096258214 222103548 /nfs/dbraw/zinc/10/35/48/222103548.db2.gz PUZJTIRBRVVVSX-UHFFFAOYSA-N 0 1 363.442 3.460 1 30 FGEFMN COc1cc(C=CC(O)=CC(C)=O)cc([125I])c1O ZINC000101066314 222261244 /nfs/dbraw/zinc/26/12/44/222261244.db2.gz SXWYVEBLGNHGFC-LKXWIWDTSA-N 0 1 358.148 3.050 1 30 FGEFMN COC(=O)c1ccc(/C=C/C(=O)c2cc3ccc(O)cc3oc2=O)cc1 ZINC000096937773 222143513 /nfs/dbraw/zinc/14/35/13/222143513.db2.gz ALDMVOLRQHKRLE-RUDMXATFSA-N 0 1 350.326 3.181 1 30 FGEFMN COc1ccc(C#Cc2ccc(C(=O)N3CCN(C(C)C)CC3)cc2)cc1 ZINC000095561087 210086296 /nfs/dbraw/zinc/08/62/96/210086296.db2.gz RTQJZMWQIDJSQI-UHFFFAOYSA-N 0 1 362.473 3.261 1 30 FGEFMN CC1(C)O[C@@H]2Oc3ccc(C(=O)/C=C/c4ccccc4)c(O)c3[C@@H]2[C@H]1O ZINC000096917817 222138783 /nfs/dbraw/zinc/13/87/83/222138783.db2.gz BIKNREOOENVYGF-DJEMMMCISA-N 0 1 352.386 3.260 1 30 FGEFMN Cc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(=O)[nH]c4c3)CC2)cc1 ZINC000013813203 210144161 /nfs/dbraw/zinc/14/41/61/210144161.db2.gz LHUVDZHUMLCYFE-UHFFFAOYSA-N 0 1 359.473 3.471 1 30 FGEFMN COc1cc(O)c(C/C=C(\C)CO)c(O)c1C(=O)/C=C/c1ccc(O)cc1 ZINC000014762522 291070713 /nfs/dbraw/zinc/07/07/13/291070713.db2.gz PAISPFQETXMRRU-HGFFJGHSSA-N 0 1 370.401 3.189 1 30 biogenic,in-vitro FGEFMN CN1CCN(c2nc(N)nc(-c3ccc(C#N)cc3)c2-c2ccccc2)CC1 ZINC000040954773 136120693 /nfs/dbraw/zinc/12/06/93/136120693.db2.gz LQPZZGLWIAIMKL-UHFFFAOYSA-N 0 1 370.460 3.016 1 30 FGEFMN C=C(C)[C@H](O)Cc1c(O)c(C(=O)/C=C/c2ccc(O)cc2)ccc1OC ZINC000014819166 220133943 /nfs/dbraw/zinc/13/39/43/220133943.db2.gz YSOKENZJQWPLRA-ZAOIQFLMSA-N 0 1 354.402 3.482 3 30 FGEFMN C=C(C)[C@@H](O)Cc1c(O)c(C(=O)/C=C/c2ccc(O)cc2)ccc1OC ZINC000014819168 220133999 /nfs/dbraw/zinc/13/39/99/220133999.db2.gz YSOKENZJQWPLRA-IUYMFKLXSA-N 0 1 354.402 3.482 3 30 FGEFMN N=C(N)NC(O)=Cn1c(-c2cccc(F)c2)ccc1-c1ccccc1Cl ZINC000029039685 220590154 /nfs/dbraw/zinc/59/01/54/220590154.db2.gz YKRCMZGVSKPHDB-UHFFFAOYSA-N 0 1 370.815 3.415 1 30 FGEFMN C=C(C)[C@H]1Cc2c(cc3occ(-c4ccc(O)cc4O)c(=O)c3c2O)O1 ZINC000013864655 220097793 /nfs/dbraw/zinc/09/77/93/220097793.db2.gz DOGAHANJPKBCGB-OAHLLOKOSA-N 0 1 352.342 3.456 1 30 endogenous,in-man FGEFMN N#Cc1cccnc1N1CCN(c2nc3ccc(C(F)(F)F)cc3[nH]2)CC1 ZINC000035792345 136118229 /nfs/dbraw/zinc/11/82/29/136118229.db2.gz AUGYEICWRGGSIW-UHFFFAOYSA-N 0 1 372.354 3.175 1 30 FGEFMN Cc1cc(-c2n[nH]c(=S)n2N=Cc2cc([N+](=O)[O-])ccc2Cl)n[nH]1 ZINC000013142812 220059477 /nfs/dbraw/zinc/05/94/77/220059477.db2.gz AOQJSHAJGFWZGF-UUASQNMZSA-N 0 1 363.790 3.083 1 30 FGEFMN CCN(CCC#N)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1 ZINC000013682692 220085743 /nfs/dbraw/zinc/08/57/43/220085743.db2.gz WUMLUKPMTBLSQX-UHFFFAOYSA-N 0 1 368.277 3.375 1 30 FGEFMN