FragFp Docking Pose Structure ID Parent ID Run Generation Parent Generation Child No Fitness Docking Score Docked Protonation State Molecular weight Molecular weight Fitness cLogP cLogP Fitness Mutagenic Tumorigenic Reproductive Effective Irritant Nasty Functions Smiles zRPn639G8F4F0J!F80WV82V!F#9!Lk058$k8410V0280120JFF881#V102#4!40FF$Y0FF #qjm{b\peLaQaxqPGbVH}B`uZZMSywF?nTis{ifpvtqL]zWUHFmL|``z\FR[EfwQ\H`?lsh_AKJM^a_RoFrm^wo]tftgnXhZOK{C_Zx}SFOw^vIavYZhtLzH]cSe?In]K]AozL}W??eJqfvvCES[LIrmh[PNDQ{Q{wqRD[KUUOjoNAflL[OBEu_\xo]}[{oqRQ?AgQxmQw|XEb_Q?WoxDg_\dw\vg?hn_WXHFy{UqGnhsWZdnibpnOaa[UNASrRQBZhYzVXvW\hAqN?cR|MezZje@[CVDZmS}TliLg@[bCWLyKF}UjT`OgwYUfTEDk[Oi|?gpTIhSCL_Wt@sQbQLuhMCR~dms\QYvbYYwQKJGVOBH@txDqvgvMFnW}n[Xx{^rLyXe~~HdavO[C~p?aoHgqZnuknzkr@THAD@@ egh\D@DDGC`KcinyIeWe]UYWYWhXtLjZvNZe`@fh@H@J@@@@ 14730 14400 2 22 2 0.86982 -106.69 egh\D@LDGC`KgINf{dfU^UuUe]e^acPrikXyjV@BZ`@`@h@BBq@ 395 1 2.9813 1 none none none none imine/hydrazone of aldehyde [O-][n+](cc1)ccc1-c1ccc(CCN=Cc(cc2)ccc2C(C=CN2)=CC2=O)cc1 zwQn6YOK8F4N0J0cR80WV82m!N1809047k058!11k8411V!401X4JFF801#V11204041040FF$Y0FF #qsaUNxm]KT~EV}U~O{iT@@EpNeLWQ@b}Gp@DpHlzPthU\dabgIWgg|@ENeQMhNBTVwfsvqXbD`Kx\`aPhU}xD`aGHMPpsaRFdN`xzoEeH]k`YCaxb^YCwCWeiRvjulryhb`aD\mtRu\RCBkFc_\yyHU\`IFcVjagR}~ceZgCRt{`qli_cmF{Kx^L`EMshx|ISjJYFxNk~bFQ}BaxSIZPDBascun[MxA]~HWS{r`yC@nY\zpVqgwyJ]PqKi?d~YHM~|ygKleis?eutnaOCuFKBT|BQGqv{KMKNi\IGnSk\P{MxVehjYBEcTg[lP@GH[YjKTDKQKBGQg^LlX\Y|z?[Av?eyKSFjw`w{MzNJqWHRHVxppVXD[?RoQdQJmCFE~qNaLHw`Pn|RXiJaSVk]@IYLIOcAXzjx@Dp@g@@ egh\D@DDGC`Kcin{HheDhTlddhdiidlqqhYUul\uR`AMPA@@T@@@@ 15073 14400 2 22 3 0.86235 -104.34 egh\D@LDGC`KgINf{lbbTRaRrRRbRffRsGFaeWVqsUJ@Du@D@AP@DEb@ 395 1 2.9813 1 none none none none imine/hydrazone of aldehyde [O-][n+](cc1)ccc1-c1cccc(CCN=Cc(cc2)ccc2C2=CC=CNC2=O)c1 zyTvifvGjNBm9J9019FdV8amLFFX8V#Tk01N!18kc411Z0281120JFF081FH1V1#404!40F%Y0FF #ql^]Hc`DQXjwKVLNNxKOCa~NYHT}l}d[YnD}LKlVyT?vPfpcEapmse|bylzGeEW??Wk~lGiSJW\mZyvWYRpoGIqTyOC?AUmRj``^WvrSiB}\hEhJnvR^\rpkqrR?]TiQfTvNMaeuWoYya`?ig_zLWAEu^Guv`QmUgIuuAnlJGMWyMXwYWorL\vORnkOdBBi`wtlXW{pP~sKy|`tuGsWxg_W}gHDZYC{U^uKxCWUK[[Bi~WKKVj{hUZvjAe|U{iF|~?ylh}fgiL[jSt{tjeeQ^RUlE}}fBgDzmc?xG}c@duaUosOME|[zXj\_[{UhXtzhZ|XZFdy`JNJm?Cc?ZtmdDSK?Uf~[Qz?RioFfk]JyVYe{AASukj@x?D{gbFRwBo\}RE^zrSNkbO~KlTyU~HzD{Li|LLZwjsEc^QTvwal[ckZfRq@zavyXveSrLsFemNgGkwU[avrsafzj~@XpAa@D egh\D@DDGC`KcinyIeWe]UYV{WhXtLjzvNZejjfh@`@J`Pxad@@ 15410 14400 2 22 3 0.86566 -106.94 egh\D@LDGC`KgINf{dfU^UuUe[m^acPrkkXyjVjjZ`B@@jACbFRBr@ 401 0.9802 2.7074 1 none none none none imine/hydrazone of aldehyde [O-][n+](cc1)ccc1-c1cccc(CCN=C[C@H](CC2)CC[C@@H]2C(C=CN2)=CC2=O)c1 yRPn63918F4F0F!FN01V82m!F#1!Hk058!10k8410V028!20JFF881#V1022404$F%Y0FF #qMYUhYapxqpIm`cqT{{||iW}zThtKQgVH~xwnQbHhIX~J~]GF_?~~yQ_FTKm`{lak}ogf}Vep[V?uyWkfm^}~iXefiSgiC_@H~s~iq[XFkKN`WTaChDzS@pRoYwNargIg]YGvGXAObJNszAkVwvMu\hM{XvLkliC[qnFwG]|_Cow|J@kflET{?OvgZmjK{?ZikBDikVcOqjFsSWOOkmjgK{yIi|G|}UhWseSui`rIkgTdKZJcpZJ]\fsBe\W_i`PTp?XpFeP[nkrNDX|\rBNwKbRcW\dXQ]Ad|XUoYdJdm|motUMZlefznw_VHpRs@YVYC_HLJr?qRGz]rnWdVLtP]A}vDjuwrcvcRwgRqHH^Fsh|{V]lcWe{Bc_solYzvv?ItziZ@Z`Ab@@ ek`\D@DDGM`CmiNyIeWe]Ue[m^acPpii[YjV@BZ@H@B`@@@ 15523 14400 2 22 11 0.85037 -100.61 ek`\D@LDGM`CgIvd{dfU^UuVUnuzFMCBfemfiX@Ih@`@J@@`lP 381 1 2.5512 1 none none none none imine/hydrazone of aldehyde [O-][n+](cc1)ccc1-c1cccc(CN=Cc(cc2)ccc2C(C=CN2)=CC2=O)c1 zxzG31G19$404H801VN0m$821202H05#10F061(2120F8088#1F2048*40Y0GF #qrgmOGHf~vv{hh@gnMk]R[UzaQa\d?L{~BKABxn[~WA_]_LrAsEz|dBE^?S\~{\waLUk{{BNt~r?joWw~yGCN_G]nVinHFfj[KRd@@HzYEeEp[X[WMaLDQInfNT[yuKOXlOMzVhHkm{OiFobKeLAbL]lz`]FNGPqo~bOc~IYFxhYBYht`hJTW?EE{pn[Ss|UIyiEQCXNwgyGacQWWzz[_KzCI^aFuu]IGa^pYJmVA[~DH~sIA|HH\bZ\SzSLl^hZ^EGOgdnq~mYv{CiX|Nv{L^sIqieUEOlAT\ojLB^WdotHFe_S]qTjnYaSsuMlGCb}IwIKjDp|IFE{Ijh|tlNwkhSZlvHD`uDnUVnvLGK_VYhjIheuMH{hslrtYH{w}N`@}wlSVpPHnp\V^eMYf{YTg`y`rGve[qLGnQdYtGWOlbUdbbm|sC[YWVthiWZkL@\`@h@D fkq`BIYvCa}r_lbbbTRJRbRRfTJVXIMU{`Haj``h`@`@PE@ 22565 22449 2 32 6 0.87005 -106.76 fkq`AIYvCaySf]r_lbbbTRJRbRRfTJVXIMU{`Haj``h`@`@PE@ 391 1 2.9143 1 none none none none imine/hydrazone of aldehyde CNCCC/N=C/c(c(O)cc(Cc1cc(-c(cc2)cc[n+]2[O-])ccc1)c1)c1O ;xzdtSpq5y5FAUEBcF2NP82d!994A0HlXC0X0FXZ1#X02G0l0FT88V1WKW0W01V!FK0121404010V0F0 #qLbzVUrNan]a[G^KvLF_EPwiYlFSExbUBb~YO}pYuyyyGn{uUKt\UDabF~LpyOJrsU}\LCTrnRDtgHq~KT@MFal?xnJJURVcGn[_vUSNv{{]]E]^NCyvPtz~s{[ufQfmxegoMPoTCgbFZa^}_l^y??{BICKHf~PUObjT]XfABBoIP?^LJ~PsTaT`F@}z@Wig[nZLeG^ofXE{NeOiNCZhrk_}}XWTD_IIujgsLZhTrlShMxco|PITg{[F]j?WFEk`lx`Hm^Sg]]kgqttVJeLnHQ[|n[hyDYI{nnDlH|RjZ_`ndqdOEjsrPZgsuNbm^YRn^B}IAYWn|GK{^N|rQheP}~mhQr\uOnmlcgrkX@TPAd@D fjuQ`@D\@pvQQQQGQQI[INBuSTDDUP@@ 29333 29238 3 17 10 0.78327 -80.43 fjuQ`@D\@pvQQQQGQQI[INBuSTDDUP@@ 292 1 2.413 1 none none none none limit! oxal-diamide CCCCCOc(cccc1)c1NC(C(N(C)CC)=O)=O ;xbdzS1r5z5F3UE9V02NH82c!C9430HkVC0X0FXV1#X02G0l0FT80V1WKW0W01V!FK0121404010V8F0 #qE]a|tdMb^CUPUBNXUoKIEPd@iMgZ~O{XXOIWYP@@VvXXzOnLCwv^GlBHV\KF@eNxoV|{SUkV{VAa|i@iO}vI{loPzEwlkgBplIc_\V[LOF?JSZVvBOzcmQ{hxQCCBex}c^G}ej\O|T`zCkx\`ncAmISYvtz}XxnpGEIellccsfJXtwmZCz\EO`k~Hgh?ACsI@uT`fpZf`McUBXqaLfh`y@?YAJ\[}fI^tfR}c\RqScvxHvYJtdtgcUGcCxzpr`mKWjjpJh[ticnTE_^NRcVoGbNdwFDr|ki[BiQI[WNAMy{pgOElp{Ma?]jNQIRKkR}A|Myw_MZLSJjt@FP@^`@ fjuQb@EIYzHICHdddhhdmCMCNjj``afh@@ 29470 29334 3 18 14 0.7885 -81.956 fjuQb@EIYzHICHdddhhdmCMCNjj``afh@@ 296 1 1.7811 1 none none none none limit! oxal-diamide CN(C)C(C(Nc(cccc1)c1OCCCCCF)=O)=O =dzS:KzSNAUESsN2NT8Zd20CA4A0HlXAF04NmZ9F!V03G0lVHL88VVVIF2W!VV0F110204040J0V0F0 #qqrwglkulxlkTUES\Me|gI\YNAXPNHa}eHduvigUH?Ed`v?JZ[ULm]BDetUJTF^fk]YicvAh|LS_AV^vMzh^ruobLL_^agigeIcXBgdOPpwDgtUnOJ~mo]m[LfAl~}lLlnfMO}IUmmeXj{lRp^^FcvY|?VyKsCv^yNsxlBRW?UvXuguTEnV{xbW??KEtYuqseUbCyPZcEmnn`y`BqdC{}TrMRwfkHOG]JUyYCmJY^[^[GfVkT]xNL@eR~LfpVVg@UcxD]zwgY]ZDMTeUSjmSKxVMzMvnAgn]YGOX^WmEd\bmD`XcZT]kGu@onjrOgSifbUviao@tMLqoj`Q`YWeQKp]Azi?UYH{FZUHmtYg}EC?qmDbHejPpLfSXZ{HLV{Xnzs^WIGLYU\UmeOc\NYgkcdsDj\BznL[i[FZh_cGPV[lkoh?pZJA{jdUc[zJiL@[@@H@@ fekPP@D\@pSlbbbbaJbbRvRR`TmTsTDDUUP@@ 29932 29833 3 22 16 0.81887 -90.98 fekPP@D\@pSlbbbbaJbbRvRR`TmTsTDDUUP@@ 362 1 2.8999 1 none none none none limit! oxal-diamide CC(C)CCCCCOc1c(CNC(C(N(C)C(C)=O)=O)=O)cccc1 0F8F#1(4F8#N0H&2#201/#1+2/#8! #qvNE^m@@@hTm|YKLnDdp{zYGDLMNREep[tZEmoH|XtzGxoGpXvLsmZ[}Duoaen^bpeOsWhywap@NFWLkn]rEpLkPLCAjD@A`@{@@ did@p@bBdAbDfYun``H@@ 28255 28143 3 5 3 0.6856 -53.312 did@p@bBdAbDfYun``H@@ 164 1 2.9724 1 none none none none polyhalo aromatic ring Fc(ccc(Cl)c1)c1Cl 0F8F#1.80H////#B! #q@@@ljfiCACXZn]RWTfpfpnkbehQw~c_utDS@ainMKcXGvZBghZpQpd\RIqpmhcAR~Qwd}S|uUgDeEkat^VpVyaaeY^kd@[@AN@D did@p@qFdAdDfUfn`BH@@ 28308 28259 3 6 6 0.68961 -54.372 did@p@qFdAdDfUfn`BH@@ 192 1 2.5864 1 none none none none polyhalo aromatic ring Fc1cc(Br)cc(F)c1 0F8F#1(4F8#N0H+201/#1//B! #qOn@@@HkLTSBkFnwcF]dudd`@iaPsaOqbtnQiaNsb[P`zffgCYufUdf\@hURFiF^Rci[Ne][GwYmX^[WbuReJjitxI^hD@]@@p@@ did@p@qFdAdLbbRakh@b@@ 28361 28308 3 7 14 0.69068 -54.656 did@p@qFdAdLbbRakh@b@@ 192 1 2.5864 1 none none none none polyhalo aromatic ring Fc(ccc(Br)c1)c1F zyyraavMdN5u109Y598dV86nGGN4B$Hk05N!18k84_1V0eN08X0JFG0c1GH1W110c40452!F#8V301F #qvRLj}ciLrQ~fgWziNPyTpcsXY{NOGoULaylYGoaL_h`fTiKfW\}JgPOQwU[\OEvhnd_CPfG~hSE??vGQ}vDPtJ[^cp?@K[Xq`EQKO]Oq\z~OGXJn@DdvSpVA`R}ogQMq}sOprmc{Y|FbGPOW}ouKv@Wv`JOEFlX{^BNBZlT[oBDiOXvOz`M}vDrVs`WnDfng~b[EKp]Q]JEeW\^WIJGRG^EW}rZ^ctOaLjGcK^?{XeDoMY{S]OXO\ikLQa[MxegcsDG^\f`LxWqJpvf^vDLPGoM|gmVGa`BCw^OyHhdQIlDWeT{TabDNHtjCYdzpNySqSoToWaEtuEKftwBQVCzmbnet]htKcDWNdQvJVhTCgfdyiLiAlzX}K[glTYdvzecsj]XQfssQwzjZ@Z`AT@@ egh\B@DDLC`MKKcin{HheECMELThdiidmPHyyUul\tuSTsPA@@S@@@@ 23978 23960 2 29 8 0.87051 -108.48 egh\B@LDLC`MKKdINf{lbbTTLtTqRbRffRu@cgeWVqsSUMSM@D@AL@@@ 401 0.9802 1.9736 1 none none none none twice activated DB CN(C=CC(C(C(CC(Cc1cc(-c(cc2)cc[n+]2[O-])ccc1)=C1)=O)=C1O)=N1)C1=O :xzhiyShiZz51EyyUsCXOL9MxNVSfC30HFVU9DFFdo9q4Xa0e80daFTs1dh13m2V19AZ0k15221o8H0582410 #q_?}[|xcnxBdmB~RSMYMMelpLzgl]W\X^c{l`O^J^hKMtmaWtqB^m@tX^?gfFhtnKKJMIOcSdR{lww_s^jwnkO[g^bJMQWdVT[A_wo\i^aouTZ[?gdilXMN[YR?WiHSpo[`lWpSUDEwOZUD~EGOhvhpjsNvyB_ExdoFl@DupaLRd}}KcR}JwF\U_{tTsuLtZnh{Tx?aOWTkOlxQntSZSiS@]v~KNbhSstU]kMX|YsekimpvCKyFmlX}HQcpvCWiPg|?TaOglgOcjUptHKx^IbRT[}jDzG@cMboUEioWh}DVuhugk|xpkITR@SEoZd\l[\f@eacXPcODtEgjF\]SYclt\zrRwzzaKb}BW?\~gnPnKGT^lCUCk[CN\~ouGvsPbcnOgbh~_NPyxp\nd\DMDCBnClnrrJu^]nfEz^xjyCQ\MwkT[aQWsmGPgNbUt^pXlBA?uhDfPIilXnk^Y}ybV_ooMsFfjv@^pAt@D el^PLH@Fna`LSHhdlhdldhhhhhhmdUjFMCIkcohTX@H@JjdFhb@@@HOD@@ 20 1 1 0 6 0.098207 -98.684 el^PLH@Fna`LSHhdlhdldhhhhhhmdUjFMCIkcohTX@H@JjdFhb@@@HOD@@ 524 0.083743 8.0494 4.1129e-5 none none none none Cc1c([C@H](CCc(cc2)ccc2-c(cc2)ccc2Br)C(C(Oc2c3cccc2)=O)=C3O)cccc1 =jzS:xzSCUzgUtUfti9UpPXxj4@@uRV5OgF0VphqJcaViN1d4HTN6pD37m8V19340VB6@20o120_02010 #qh^Ip}LIj`QbrNnWMbFT\`cPhFsrAqHcJV?qLyAnjYo\]][rRiBUDHcLxkibrIg[]CUgG`dxxSe_BVcdSfqrlIE`Z^Ur@iD{j~L~U`q`F{QaoQfU]\feVk|Cc\n\KyKN~jUKyTXW__??SuUuQ}W_@U]tbftLx{@J[pVMQpgJG_eyZM_VpOY_lh_T}l^|euZLaeh\tK^rrxD_ms]rr^OtsG`?gCa]~XXq}]omWsB{qswhwH{HGKEwrG`GWbqtz{ewWmmkBpqQ{dG{j~}V^s~FPamqdPzXyCUZsF^M\^SnzMSFOaHKn\n[lL]e[Mnf?leCLOoRvef\ucryq^\FdWyIKG@`FHligPuwRvZZ]MIpZAcewYcckkfDfNuaYfdSkMltAHC{KnsViEGTIwmttpbjJd^lkF`FYQ@^VrlmV]XRQbzeuiBBVKgQ~ojWrdFEo^ht[@EyziSBTbpmUXRdMZ]NeUWjZwweOdkh\[zplw\\^KyOQHiNQtDYLK\VSXCTMGd?KazkT@Y@@x@@ edVXL@@A`DIDfVYUwnUYu^uhxL\jFVNAaZfB`bjjBB@@bBBr@@ 151 91 1 3 16 0.21712 -76.126 edVXL@@A`DIDfVYUwnUYu^uhxL\jFVNAaZfB`bjjBB@@bBBr@@ 453 0.34646 6.3635 0.0011981 none none none none OC(c(cccc1)c1O1)=C(CC[C@H](Cc2ccccc2)C(CC2)CCN2c2ccccc2)C1=O xvszBqkq8D@q01CZnNldVEF0GJ8qPn9!FF0mB62F0kG0kN408!1a!V19Z0k@10F4J#F560118#B6030 #qFOrMgf`tOIFV`kfTSza\BtyAFSE??wtybAqhmd{HDDPt_UPjXvEpV]B?uVuKDXoPdmX]]|^ej?eSmL[sZaJhjfCxOC^B}\VNs[DGN[vO`sFvN\qOmbt|D]|hNsCaXhDayLwaxTFhS`WamLasTu_}CYHn{hQq@tdBCPb_?AUAQ{Z}{raub`qSbRyTPRXgKJGkqnaeDjAArn`XDiZAmL[HK@]kEHamHdLAd|{IRMBu@gbssRGJDNc[DgLAMva\d`jAZpPvk[?JGSHLvg\cdUM~IQKjXYrxOP{AdahAMHra]iEvXTmtu~XxP?Pb|PeyeOZfo?U~A^cc\xzYZ|wYqIfg?FT}Czjz~oBlZyEruD}Z_vXD}`@[~lmMiYOnw]DjZ[?k\^V?HSzthEdKDXcdKaq{e_vjqUNsK^ANSkXV?n][BDfXWVM\hmujCedc|rHuRZ?\x_YPXezcN~OVraXe?\G`JqMZWqxjuCSEDFpzU^ZzKgPNjc\ARzj|@I@Am@@ edZPL@@@DFLbfbbtTRTRrlTrVTRSbTVRvpLKUU@@DAT@D@@AaaBHU@@ 212 82 1 3 8 0.24452 -109.37 edZPL@H@DFDNrJZJKQQIQKJqSIYQINIQYK[@pmUT@@PEP@P@@FFDHaT@@ 450 0.36788 6.4754 9.5787e-4 none none none none C[C@@H](Cc1c(C[C@H]([C@H](c2ccccc2)O)C(O)=O)cccc1)c(cc1)ccc1-c1ccccc1 ~:izx