admet-ai/data/preds.csv

1	smiles	molecular_weight	logP	hydrogen_bond_acceptors	hydrogen_bond_donors	Lipinski	QED	stereo_centers	tpsa	AMES	BBB_Martins	Bioavailability_Ma	CYP1A2_Veith	CYP2C19_Veith	CYP2C9_Substrate_CarbonMangels	CYP2C9_Veith	CYP2D6_Substrate_CarbonMangels	CYP2D6_Veith	CYP3A4_Substrate_CarbonMangels	CYP3A4_Veith	Carcinogens_Lagunin	ClinTox	DILI	HIA_Hou	NR-AR-LBD	NR-AR	NR-AhR	NR-Aromatase	NR-ER-LBD	NR-ER	NR-PPAR-gamma	PAMPA_NCATS	Pgp_Broccatelli	SR-ARE	SR-ATAD5	SR-HSE	SR-MMP	SR-p53	Skin_Reaction	hERG	Caco2_Wang	Clearance_Hepatocyte_AZ	Clearance_Microsome_AZ	Half_Life_Obach	HydrationFreeEnergy_FreeSolv	LD50_Zhu	Lipophilicity_AstraZeneca	PPBR_AZ	Solubility_AqSolDB	VDss_Lombardo	molecular_weight_drugbank_approved_percentile	logP_drugbank_approved_percentile	hydrogen_bond_acceptors_drugbank_approved_percentile	hydrogen_bond_donors_drugbank_approved_percentile	Lipinski_drugbank_approved_percentile	QED_drugbank_approved_percentile	stereo_centers_drugbank_approved_percentile	tpsa_drugbank_approved_percentile	AMES_drugbank_approved_percentile	BBB_Martins_drugbank_approved_percentile	Bioavailability_Ma_drugbank_approved_percentile	CYP1A2_Veith_drugbank_approved_percentile	CYP2C19_Veith_drugbank_approved_percentile	CYP2C9_Substrate_CarbonMangels_drugbank_approved_percentile	CYP2C9_Veith_drugbank_approved_percentile	CYP2D6_Substrate_CarbonMangels_drugbank_approved_percentile	CYP2D6_Veith_drugbank_approved_percentile	CYP3A4_Substrate_CarbonMangels_drugbank_approved_percentile	CYP3A4_Veith_drugbank_approved_percentile	Carcinogens_Lagunin_drugbank_approved_percentile	ClinTox_drugbank_approved_percentile	DILI_drugbank_approved_percentile	HIA_Hou_drugbank_approved_percentile	NR-AR-LBD_drugbank_approved_percentile	NR-AR_drugbank_approved_percentile	NR-AhR_drugbank_approved_percentile	NR-Aromatase_drugbank_approved_percentile	NR-ER-LBD_drugbank_approved_percentile	NR-ER_drugbank_approved_percentile	NR-PPAR-gamma_drugbank_approved_percentile	PAMPA_NCATS_drugbank_approved_percentile	Pgp_Broccatelli_drugbank_approved_percentile	SR-ARE_drugbank_approved_percentile	SR-ATAD5_drugbank_approved_percentile	SR-HSE_drugbank_approved_percentile	SR-MMP_drugbank_approved_percentile	SR-p53_drugbank_approved_percentile	Skin_Reaction_drugbank_approved_percentile	hERG_drugbank_approved_percentile	Caco2_Wang_drugbank_approved_percentile	Clearance_Hepatocyte_AZ_drugbank_approved_percentile	Clearance_Microsome_AZ_drugbank_approved_percentile	Half_Life_Obach_drugbank_approved_percentile	HydrationFreeEnergy_FreeSolv_drugbank_approved_percentile	LD50_Zhu_drugbank_approved_percentile	Lipophilicity_AstraZeneca_drugbank_approved_percentile	PPBR_AZ_drugbank_approved_percentile	Solubility_AqSolDB_drugbank_approved_percentile	VDss_Lombardo_drugbank_approved_percentile
2	CCCCCCCCC[C@H]1C[C@H](O)[C@@H](Cc2ccccc2)[N@H+]1C	318.52500000000003	3.386300000000001	1	2	4.0	0.6351622683812616	4	24.67	0.022405961621552707	0.42914705276489257	0.251038259267807	0.151454359292984	0.06771843479946256	0.058168447017669676	0.0029880767076974736	0.8001921057701111	0.8508663535118103	0.3539346843957901	0.06949361767619848	0.03672221889719367	0.0035967864947451743	0.014856221852824092	0.6592992514371872	0.003542853333055973	0.019849814288318158	0.051203998178243636	0.09759472981095314	0.015262043103575706	0.18016401380300523	0.0010792501736432314	0.7828162431716919	0.7790904402732849	0.17880309969186783	0.0004551886289846152	0.02283637262880802	0.26249957382678984	0.0023463134886696933	0.9106927037239074	0.9589380621910095	-5.046515302246226	89.43615025754366	11.090130867923406	53.788929244152555	-9.187478682066708	2.620760541718748	1.7162014589887788	65.80946430162035	-3.9160770515002286	23.741066524488623	46.568437378829	67.58433501357115	6.649864288483908	60.85692128732067	63.80379992245056	64.79255525397441	80.1085692128732	12.252811167119038	8.879410624272975	26.01783637068631	6.087630864676231	66.22721985265606	43.19503683598294	21.054672353625435	17.215975184179914	96.70414889492051	94.72663823187281	37.30127956572315	50.91120589375727	15.471112834431949	6.630476929042264	4.769290422644436	20.317952694842962	25.63008918185343	44.55215199689802	61.5742535866615	72.70259790616518	46.29701434664599	76.89026754556029	26.63823187281892	52.50096936797208	87.24311748739821	58.23962776269872	15.587436991081814	59.79061651803024	76.38619620007755	20.279177975959673	94.1062427297402	94.80418766963939	45.909267157813105	86.6227219852656	41.799146956184565	88.17371074059713	55.09887553315238	56.18456766188445	54.866227219852654	38.231872818922064	33.57890655292749	98.6816595579682
3	OC[C@H]1O[C@@H](n2cnc3c2N=CNC[C@H]3O)[C@@H](Cl)[C@H]1O	302.718	-0.9625000000000006	8	4	4.0	0.5234530292764192	5	112.13000000000001	0.8646711587905884	0.617172646522522	0.9109518170356751	0.0064817208447493615	0.007542128278873861	0.07273943573236466	0.002745439950376749	0.03173483274877072	0.008539215450946358	0.11403223425149918	0.00672464391682297	0.0816292829811573	0.19078177586197853	0.7991918683052063	0.9937183618545532	0.003821126907132566	0.0044792357599362734	0.07295568846166134	0.05531331431120634	0.01615767665207386	0.08889952227473259	0.004655937664210796	0.10439738780260086	0.02082520741969347	0.233562570810318	0.03355464078485966	0.015410196036100388	0.008814799669198691	0.2627060547471046	0.417885360121727	0.0962226577103138	-5.547139068366661	7.733471990580616	-21.990778371514164	11.612590067520426	-17.441727270242318	2.3717865234222133	0.1995196093318201	34.36866195082506	-1.3221514807514665	0.757569552795503	41.48894920511826	15.975184179914695	82.35750290810391	86.02171384257464	63.80379992245056	50.05816207832493	83.96665374176037	74.09848778596356	96.12252811167119	39.356339666537416	76.89026754556029	28.383094222566886	13.454827452500968	26.405583559519194	16.32415664986429	23.497479643272584	22.877084141139974	12.44668476153548	29.391236913532374	31.678945327646375	65.141527723924	71.53935633966654	46.21946490887941	27.142303218301667	12.330360604885614	66.88639007367196	62.97014346645987	47.61535478867778	50.096936797208215	49.515316013958895	14.152772392400156	32.221791392012406	64.90887941062427	75.37805350911205	52.268321054672356	32.37689026754556	88.83288096161303	49.59286545172547	29.50756107018224	21.868941450174486	21.093447072508724	7.677394338891043	56.57231485071733	4.381543233811555	40.13183404420318	30.011632415664984	11.360992632803413	78.75145405195812	42.923613803799924
4	C[C@H](CCOc1ccc(C(=O)[O-])cc1)C(=O)[O-]	236.22299999999996	-0.7949999999999995	5	0	4.0	0.6449856014308964	1	89.49000000000001	0.18517689853906633	0.5761196613311768	0.9421167492866516	0.010551929660141467	0.011654390953481197	0.26863282173871994	0.03276908658444881	0.03878304250538349	0.0021364470361731947	0.13933983743190764	0.000577669263293501	0.38679812103509903	0.006756247440353036	0.7546766996383667	0.9830111026763916	0.0025227153906598686	0.02677042447030544	0.01966084409505129	0.002301639970391989	0.004697755631059408	0.08594784289598464	0.010195531230419875	0.1801554284989834	0.006930187693797052	0.005858076550066471	0.004320489265955985	0.005518809892237186	0.0007792402284394484	0.0017028583883075044	0.21814959347248078	0.0033991304459050297	-4.724024377062621	34.056690835144764	5.020787803211716	-17.552550153627482	-9.588411815197125	1.871776402662034	-1.4992584895992884	75.40691425790223	-2.440804539234792	4.005675978588412	23.536254362155873	16.90577743311361	59.1120589375727	11.768127181077936	63.80379992245056	66.38231872818922	54.80806514152772	60.37223730127956	49.476541295075606	35.67274137262505	87.16556804963164	34.43195036835983	17.952694842962387	73.86583947266382	48.04187669639395	27.762698720434276	11.012020162853819	15.936409461031406	15.199689802248933	81.31058549825514	9.577355564172159	68.20473051570376	37.4563784412563	19.73633191159364	54.090732842186895	46.72353625436215	22.954633578906552	21.287320666925165	48.50717332299341	61.26405583559519	18.805738658394727	18.92206281504459	5.234587049243893	43.466459868165956	32.33811554866227	11.748739821636292	16.86700271423032	23.109732454439705	3.179526948429624	65.87824738270648	47.96432725862737	34.548274525009695	10.042652190771616	50.4846839860411	14.889492051182629	8.801861186506397	50.17448623497479	61.962000775494374	68.08840635905389
5	O=C([O-])c1cccc2ccccc12	171.17499999999998	1.2032999999999998	2	0	4.0	0.6464447637994888	0	40.129999999999995	0.2342138797044754	0.6998131036758423	0.9509248018264771	0.21408139243721963	0.019052539952099323	0.30462860465049746	0.032658375427126886	0.03854539077728987	0.00393293984234333	0.08907845430076122	0.0007999128662049771	0.33034056425094604	0.012555712601169944	0.9642640948295593	0.9995310187339783	0.005144428519997746	0.03012290969491005	0.09363384768366814	0.0009958243346773088	0.00378029253333807	0.07607969865202904	0.030326742492616177	0.4461539089679718	0.007127048529218883	0.03516888357698918	0.014318486535921693	0.005462447088211775	0.011085255444049836	0.004535888542886823	0.5280246496200561	0.003920068289153278	-4.340421833112248	36.74376495321246	33.38473586914812	-14.606383390398236	-8.505489940619288	1.6175588554630784	0.35347097133670236	82.24274719525022	-2.6447235558140325	-0.6207983451535417	12.873206669251648	35.129895308259016	16.38231872818922	11.768127181077936	63.80379992245056	66.57619232260566	22.489336952307095	22.450562233423806	57.696781698332686	46.41333850329585	89.80224893369522	70.80263668088406	24.544397053121365	78.71267933307483	48.00310197751066	27.607599844901124	15.27723924001551	8.414113997673518	16.285381930981	75.84335013571152	13.687475765800698	92.98177588212485	73.5944164404808	32.33811554866227	59.24777045366421	70.80263668088406	15.354788677782086	17.177200465296625	43.23381155486623	77.39433889104303	31.32997285769678	19.387359441644048	24.23419930205506	62.23342380767739	32.10546723536254	34.664598681659555	27.025979061651803	60.682435052345866	3.7999224505622333	89.72469949592865	50.601008142690965	64.67623109732455	13.144629701434663	61.53547886777821	8.530438154323381	32.18301667312912	59.2865451725475	57.89065529274912	31.213648701046917
6	N#CSCc1ccccc1	149.218	2.40088	2	0	4.0	0.6027347600535291	0	23.79	0.09235297292470931	0.964720344543457	0.7711328268051147	0.8832867741584778	0.4708663821220398	0.2176560178399086	0.18797982335090638	0.3465667352080345	0.06198470517992973	0.3062372446060181	0.07329160645604134	0.1722768321633339	0.010297348303720356	0.29622442796826365	0.9999606370925903	0.041318833641707894	0.0046158732380718	0.012410485418513417	0.020828418666496873	0.06015148535370827	0.0770475260913372	0.1042710667476058	0.9585307598114013	0.02227146166842431	0.03355248589068651	0.016040868265554308	0.19421314671635628	0.05445994809269905	0.24936719592660667	0.8623990774154663	0.17649681121110916	-4.266988051614771	92.6459062631071	55.90459028378772	-21.77198189634721	-4.436594533983512	2.375922704554828	2.1125174066883186	68.39200906281285	-2.278390702099343	-1.3994546153604248	9.267157813105854	51.37650252035672	16.38231872818922	11.768127181077936	63.80379992245056	60.95385808452889	22.489336952307095	11.942613416052733	31.678945327646375	80.06979449398992	45.948041876696394	94.41644048080651	82.78402481582009	65.52927491275688	75.18417991469562	77.47188832880961	54.129507561070184	32.53198914307871	51.4540519581233	53.39278790228771	11.787514540519581	39.70531213648701	90.65529274912757	81.85343156262117	12.601783637068632	38.54207056998837	47.46025591314463	80.22489336952307	43.69910818146568	91.58588600232648	82.86157425358665	32.99728576967817	23.4587049243893	63.93951143854207	91.77975959674292	55.06010081426909	88.44513377278014	90.34509499806126	40.0542846064366	92.67157813105855	88.13493602171384	81.0779371849554	7.173322993408298	91.04303993796044	40.28693291973633	62.34974796432726	41.56649864288484	64.63745637844126	25.63008918185343
7	Cc1cc(O)cc(C(=O)[O-])c1	151.141	0.0641199999999999	3	1	4.0	0.6171390489208294	0	60.36	0.06498236320912838	0.3857409954071045	0.9028147697448731	0.08090065233409405	0.012014662194997073	0.23269405215978622	0.06784092411398887	0.11857298910617828	0.017222639941610395	0.14165213704109192	0.008173318742774428	0.17957078404724597	0.0036415237467736007	0.5708821177482605	0.9991239428520202	0.0017932818052941002	0.0181764617562294	0.05179579174146056	0.0006212164676981047	0.003930686775129288	0.03241382148116827	0.00201302629429847	0.1759361892938614	0.007893924927338957	0.01037270068190992	0.001142393416375853	0.008082631789147855	0.008964757574722171	0.0016857060662005096	0.476749974489212	0.0049231937155127525	-4.859726981694845	96.12780625285332	32.98294040269194	-19.552421763710097	-10.074992108602935	1.60077518677882	0.7328835495107899	78.93910887053104	-2.096020433509381	1.1905200949512142	9.577355564172159	24.079100426521908	31.17487398216363	36.68088406359054	63.80379992245056	62.73749515316014	22.489336952307095	38.522683210546724	24.079100426521908	23.303606048856146	74.05971306708027	57.61923226056611	18.37921675067856	68.43737882900349	58.66614967041489	53.27646374563784	32.570763861962	16.207832493214426	30.981000387747187	54.94377665761923	6.669251647925552	57.696781698332686	67.27413726250485	15.432338115548662	41.95424583171772	61.69057774331136	12.097712291585886	18.069018999612254	13.997673516867003	35.246219464908876	18.650639782861575	20.007754943776657	10.003877471888329	25.203567274137264	40.17060876308646	32.570763861962	16.789453276463746	55.409073284218685	4.614191547111283	57.38658394726638	88.98797983714618	64.40480806514152	8.685537029856533	45.48274525009693	8.297789841023652	37.611477316789454	55.292749127568825	67.54556029468786	46.9174098487786
8	C=C(CCC=C(C)C)[C@@H]1CC=C(C)CC1	204.35699999999994	5.0354000000000045	0	0	3.0	0.5629920144312213	1	0.0	0.015212910016998649	0.9935519337654114	0.8141539096832275	0.39540190547704696	0.3325131684541702	0.22472473978996277	0.03668361008167267	0.5536258101463318	0.1725390361621976	0.5226008474826813	0.02111324972938746	0.1970226988196373	0.02600072734057903	0.03310228064656258	0.9999537825584411	0.00034139810304623097	0.010009909933432936	0.009510289598256349	0.023077778797596694	0.007881460664793848	0.06712337620556355	0.0008103461761493236	0.986541211605072	0.05190429277718067	0.05280100889503956	0.00011664484609354985	0.040975102223455906	0.07752792537212372	0.0005804731932585128	0.8340833067893982	0.3989825457334518	-4.406749856024148	84.40269804495523	47.34129981004553	6.859156096674758	-0.2934031886889635	1.5915989766437655	4.0499079754104095	97.46777568225554	-5.635516521548702	8.722071798951088	18.224117875145403	88.87165568049632	1.9387359441644048	11.768127181077936	20.918960837533927	56.22334238076774	54.80806514152772	1.8030244280728964	5.816207832493214	94.22256688639007	53.19891430787126	79.7983714618069	75.14540519581233	66.61496704148895	49.515316013958895	88.52268321054672	71.15160915083365	53.31523846452113	39.00736719658782	58.278402481582006	23.18728189220628	8.646762310973244	89.64715005816208	4.963164017060876	25.126017836370686	34.81969755719271	48.856145792942996	29.856533540131835	37.611477316789454	23.226056611089568	95.46335789065529	43.001163241566495	31.32997285769678	7.483520744474602	71.57813105854983	60.33346258239628	8.956960062039549	87.51454051958123	58.39472663823187	86.3125242341993	84.83908491663435	75.68825126017836	49.32144241954246	99.37960449786739	8.026366808840635	95.81233036060489	87.04924389298178	7.638619620007755	88.83288096161303
9	C[C@H](C(=O)C(=O)[O-])c1ccccc1	177.179	0.10909999999999942	3	0	4.0	0.6154989269321004	1	57.2	0.0425462169572711	0.675935161113739	0.9408724188804627	0.0036189689533784987	0.014083912270143628	0.43137224614620207	0.008665840327739715	0.011883211508393287	0.0024555764393880963	0.15220400765538217	0.00036794928018935025	0.23015376925468445	0.0030248200171627106	0.6310960233211518	0.9987274527549743	0.004191221622750163	0.004592538904398679	0.0027710109134204686	0.0009208488627336919	0.0012628566473722458	0.03604101361706853	0.020099417120218278	0.5314286708831787	0.0033304057200439275	0.037399516254663465	0.001606287294998765	0.0027644250309094786	0.0016423775290604682	0.0021498348040040584	0.5068834125995636	0.00033164046762976793	-4.469945452707953	22.371500667549544	8.750106679997845	-14.593308935550377	-9.130331782398967	2.266525336671698	-1.0012147080065203	77.94176173409967	-1.7383397708686403	2.7950583402273734	13.571151609150833	24.81582008530438	31.17487398216363	11.768127181077936	63.80379992245056	62.466072120977124	54.80806514152772	35.284994183792165	16.9445521519969	44.59092671578131	86.81659557968204	21.98526560682435	20.240403257076387	89.64715005816208	28.576967816983327	6.165180302442807	12.02016285381931	17.603722373012793	13.493602171384257	63.20279177975959	6.087630864676231	61.07018224117875	63.24156649864288	28.46064366033346	12.524234199302054	18.069018999612254	14.889492051182629	7.5222954633578905	15.936409461031406	71.65568049631639	35.47886777820861	12.02016285381931	25.281116711903838	29.70143466459868	20.70569988367584	16.9445521519969	19.426134160527337	58.58860023264831	0.5040713454827452	82.43505234587049	35.246219464908876	39.00736719658782	13.144629701434663	55.48662272198526	33.81155486622722	12.679333074835206	53.625436215587435	73.01279565723148	59.40286932919736
10	O=P([O-])([O-])O[C@H]1O[C@H](CF)[C@@H](O)[C@H]1O	230.084	-2.752099999999999	7	2	4.0	0.5035031706739427	4	122.11000000000001	0.1869617640040815	0.9273747205734253	0.7136631965637207	0.00039437920786440374	0.0167636938393116	0.03572933694231324	0.000156680565487477	0.018063695973251016	0.010036971792578698	0.16454127420438452	2.9741942096705997e-06	0.023773730569519102	0.006407099303032737	0.2584779214113951	0.5929619383066893	0.002908129070419818	0.022528269048780202	0.00013643436213897075	0.0016404939098720206	0.003457848867401481	0.5119451083242893	7.74195323867133e-06	0.2571719131432474	0.0019139909069053828	0.01069258396164514	6.691009010353354e-05	2.3729397440774846e-05	0.0003566949123978702	0.003950017435272457	0.11692789047956467	0.032596076518530026	-5.6410591961175	26.72828887256328	-14.370754873106444	-7.269662922342958	-16.8497618715996	2.682239102616215	-0.20579683412046154	31.713310223298162	0.6284927756383641	4.847667211868462	22.41178751454052	9.228383094222567	77.35556417215975	60.85692128732067	63.80379992245056	47.537805350911206	80.1085692128732	78.75145405195812	49.8255137650252	71.53935633966654	38.54207056998837	6.824350523458705	22.915858860023263	12.989530825901511	2.9468786351298952	12.873206669251648	25.126017836370686	19.193485847227606	3.1407522295463357	10.39162466072121	9.305932531989143	37.22373012795657	19.038386971694454	22.295463357890654	48.5459480418767	1.8611865063978286	19.193485847227606	16.362931368747574	94.95928654517255	3.334625823962776	23.768902675455603	7.599844901124467	10.507948817371073	5.854982551376502	0.8918185343156262	6.979449398991857	25.591314462970143	8.026366808840635	17.409848778596356	19.775106630476927	40.24815820085304	12.795657231485071	23.497479643272584	5.157037611477317	60.566110895696006	23.03218301667313	10.35284994183792	97.24699495928654	73.55564172159751
11	COc1cc(C(=O)[O-])cc(O)c1O	183.13899999999998	-0.5301000000000003	5	2	4.0	0.6013111136465382	0	89.82000000000001	0.37219818532466886	0.3235026031732559	0.716925859451294	0.018594670016318558	0.005435587093234062	0.06052828803658485	0.03634759811684489	0.02129591628909111	0.004519484948832542	0.11078668162226676	0.00838210543151945	0.05538000036031008	0.0065046358620747926	0.6992405891418457	0.9970111608505249	0.004541363992029801	0.020055988803505898	0.11930718868970872	0.0007709548808634281	0.008286698255687952	0.030176906287670134	0.0025509036728180944	0.051921249739825724	0.009046756383031606	0.06979884207248688	0.004678753740154207	0.017596962116658687	0.013538616942241788	0.009496758598834277	0.6524132788181305	0.004383758269250393	-5.389979817520311	68.9407799681185	-0.011792936591788816	-17.96852123978642	-11.753256115368012	1.6210028237461689	-0.363095563060289	66.3207778785181	-1.5069435255295187	-0.9486541604167218	15.044590926715781	18.495540907328422	59.1120589375727	60.85692128732067	63.80379992245056	60.83753392787902	22.489336952307095	60.52733617681272	73.5944164404808	19.620007754943778	38.774718883288095	40.32570763861962	10.314075222954633	21.907716169057775	49.437766576192324	15.199689802248933	17.022101589763473	11.865063978286157	31.13609926328034	22.21791392012408	9.422256688639006	64.75378053509112	53.78053509112059	29.9728576967817	44.86234974796432	74.2535866614967	13.687475765800698	30.864676231097324	12.601783637068632	38.813493602171384	8.918185343156262	21.442419542458317	36.21558743699108	44.746025591314464	55.06010081426909	37.068631252423415	36.83598293912369	71.46180690189996	4.226444358278402	27.45250096936797	76.34742148119426	28.615742535866616	9.7712291585886	29.391236913532374	8.607987592089957	21.054672353625435	39.04614191547111	76.15354788677782	28.615742535866616
12	COc1cc(CC[NH3+])ccc1O	168.216	0.1851999999999998	2	2	4.0	0.6763261217836857	0	57.10000000000001	0.04056259207427502	0.3526179283857346	0.2757875442504883	0.07035207534208894	0.005110459838761017	0.11346281692385674	0.0020155656791757794	0.600607430934906	0.04285464771091938	0.40849889516830445	0.004079458862543106	0.03524823635816574	0.00017161945179395844	0.014140734262764455	0.9517767548561096	0.002414969867095351	0.01406770683825016	0.019105651322752236	0.0018030107952654363	0.012673322297632694	0.04505646899342537	0.00046114621800370515	0.4474491775035858	0.005672312015667558	0.027983671240508556	0.0007516197802033275	0.00497423253254965	0.004484690353274345	0.0031742483493871986	0.7905967235565186	0.10957462936639786	-4.83939331474746	111.05227389498236	20.869371425862067	-28.88339205368677	-9.87669618593446	2.0231154670593257	0.5065940968436207	41.91174451204927	-0.5089463125594371	-10.717536850426683	12.485459480418767	25.3974408685537	16.38231872818922	60.85692128732067	63.80379992245056	71.07405971306707	22.489336952307095	35.20744474602559	16.24660721209771	21.287320666925165	7.405971306708026	55.6804963164017	9.848778596355176	40.20938348196975	13.765025203567273	90.18999612252811	48.08065141527724	42.72974020938348	26.172935246219463	14.811942613416052	0.8530438154323381	4.6917409848778595	30.55447848003102	19.154711128344317	33.81155486622722	46.02559131446297	20.240403257076387	41.760372237301276	23.03218301667313	18.14656843737883	31.40752229546336	16.51803024428073	20.550601008142692	20.473051570376114	30.476929042264445	25.048468398604108	23.226056611089568	83.09422256688639	31.17487398216363	58.54982551376502	93.1756494765413	53.7417603722373	3.9550213260953857	47.49903063202792	20.78324932144242	34.509499806126406	15.548662272198527	88.79410624272974	0.9305932531989143
13	CSC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@H](O)[C@@H]1O	258.188	-2.3585999999999987	8	2	4.0	0.5368750661881245	4	122.11000000000001	0.049386691255494955	0.8007501125335693	0.6261764407157898	0.00014688899973407387	0.007816954865120351	0.03400327243143693	0.000124709088322561	0.025805698637850583	0.002612464246340096	0.14000009110895917	4.017369231235079e-06	0.006665000262728427	0.003224121604580432	0.22361379042267798	0.5068653045222163	0.0036976589122787117	0.028977305628359318	0.0003930657050659647	0.0013156368790077978	0.0065567225217819216	0.5344729408621788	1.8664649651078947e-05	0.23668237861711533	0.0015832111763302236	0.008566062645695639	8.110292281600095e-05	2.9817750498750683e-05	0.0003710760325020601	0.002567763401020784	0.18125948775559664	0.012929615532630123	-5.637032237850766	35.26354276800356	-10.612467248314065	-18.310038294708743	-17.179932625958394	2.228006418867036	-0.5756393305238149	30.75759823906567	-0.5355010135311626	-3.4577902452817875	29.27491275688251	9.926328034121752	82.35750290810391	60.85692128732067	63.80379992245056	51.91934858472276	80.1085692128732	78.75145405195812	19.464908879410622	55.6804963164017	28.11167119038387	3.4897246994959286	13.84257464133385	12.44668476153548	2.520356727413726	18.96083753392788	12.40791004265219	16.09150833656456	3.3734005428460643	2.3264831329972857	6.281504459092671	34.81969755719271	17.215975184179914	26.289259402869327	57.54168282279953	4.420317952694843	17.52617293524622	26.67700659170221	95.19193485847228	4.769290422644436	22.83830942225669	6.397828615742536	7.9488173710740595	6.3202791779759595	1.0081426909654905	7.095773555641721	21.054672353625435	18.14656843737883	10.39162466072121	19.852656068243505	49.32144241954246	16.05273361768127	9.499806126405584	4.6917409848778595	31.252423419930203	18.34044203179527	9.965102753005041	88.71655680496316	14.346645986816595
14	NC(=O)CCCC[C@@H]1CCSS1	205.348	2.1857999999999995	3	1	4.0	0.5524286597794313	1	43.09	0.3165831282734871	0.9784332752227783	0.8258732080459594	0.04908788800239563	0.0939515270292759	0.10370499156415462	0.01391213214956224	0.2671696931123734	0.011597435525618493	0.448294061422348	0.009927623672410846	0.0970028780400753	0.06596621386706829	0.177493816614151	0.99673912525177	0.03268511537462473	0.07368566952645779	0.0044503394921775906	0.015816185111179947	0.09665789008140564	0.3215522527694702	0.010587188135832547	0.9019623160362243	0.04052495118230581	0.14507801681756974	0.005112873448524624	0.04882617220282555	0.008105755632277578	0.03188723176717758	0.6693893432617187	0.1166443083435297	-4.948101931751165	57.46375892173866	5.724824858212868	6.082524546990932	-9.964933378492393	2.1796408719766704	1.0615185033194234	51.77282588302645	-1.9300570966975457	8.19140062491434	18.37921675067856	48.08065141527724	31.17487398216363	36.68088406359054	63.80379992245056	54.788677782086076	54.80806514152772	25.24234199302055	67.85575804575417	85.11050794881737	55.21519968980225	51.88057386583947	48.42962388522683	36.68088406359054	35.129895308259016	72.004652966266	27.025979061651803	46.80108569212873	32.299340829778984	36.25436215587437	42.10934470725087	30.825901512214035	53.005040713454825	77.85963551764249	82.20240403257077	23.768902675455603	43.77665761923226	87.66963939511439	89.84102365257851	61.72935246219465	67.23536254362156	39.66653741760372	53.0825901512214	45.870492438929816	74.48623497479643	31.523846452113222	57.3090345094998	72.9352462194649	32.221791392012406	52.07444746025591	68.82512601783637	35.40131834044203	48.04187669639395	46.64598681659558	28.809616130283054	43.19503683598294	23.61380379992245	70.49243892981775	87.59208995734781
15	O=C([O-])c1ccccc1C(=O)[O-]	164.11599999999996	-1.5864000000000003	4	0	4.0	0.5275536499241462	0	80.25999999999999	0.15055279731750487	0.7139432907104493	0.9087234735488892	0.007110994542017579	0.004167324071750045	0.15823742747306824	0.018255766574293376	0.014395801909267902	0.0014672565564978867	0.04559125900268555	0.0002681412501260638	0.296750596165657	0.006153573817573488	0.9253054141998291	0.9881486892700195	0.0014119074137852294	0.010526222083717585	0.0045295745483599605	0.00010334162761864718	0.00040219011716544626	0.019117793627083303	0.00029987928442096743	0.10460874680429696	0.012053964100778103	0.0032433035841677336	0.0002393165294051869	0.003045747266151011	0.000972913140867604	0.0005487289075972512	0.5809578835964203	0.0013902829436119647	-4.569434606944435	9.538963787357481	4.313189846400089	-18.41956895626662	-9.419031430930795	1.636864056349766	-1.0908800384305213	64.4050411345606	-1.800433125662778	1.4982330331343605	11.632415664986429	12.252811167119038	46.47150058162078	11.768127181077936	63.80379992245056	50.562233423807676	22.489336952307095	53.431562621171	44.048080651415276	47.38270647537805	76.2310973245444	29.856533540131835	8.33656455990694	52.423419930205505	39.47266382318728	8.220240403257076	8.56921287320667	2.055060100814269	12.02016285381931	71.92710352849942	9.15083365645599	84.9941837921675	40.4032570763862	13.377278014734394	26.328034121752616	24.00155098875533	4.769290422644436	3.0632027917797595	6.359053896859248	14.85071733229934	14.152772392400156	25.63008918185343	2.869329197363319	11.244668476153548	22.17913920124079	12.718107793718495	8.646762310973244	64.90887941062427	1.4734393175649476	76.03722373012795	22.721985265606826	33.81155486622722	9.305932531989143	52.384645211322216	8.879410624272975	11.981388134936022	36.525785188057384	72.15975184179915	49.94183792167507
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19	O=C([O-])c1cc(O)c(O)c(Cl)c1	187.55799999999996	0.11469999999999991	4	2	4.0	0.6120397534753177	0	80.59	0.2657820373773575	0.08634346723556519	0.835647439956665	0.017543466482311487	0.0060445589013397695	0.0940348818898201	0.060788094997406006	0.014776764996349811	0.0030717243440449237	0.1423536479473114	0.004657983861397952	0.21626771092414857	0.005020013911416754	0.8327728390693665	0.9981939435005188	0.0060838904231786724	0.01688696537166834	0.08803515024483204	0.001245454396121204	0.013901496678590775	0.028665626794099806	0.008675745641812681	0.03502197302877903	0.005320447799749673	0.2699399754405022	0.006951327621936798	0.048094237223267555	0.047169649973511696	0.01911053415387869	0.8063164234161377	0.0022763045970350506	-5.250129901661728	68.65297174322163	2.4348625177306777	-4.567807104041432	-10.725839522506313	2.0614257354009418	0.5193359968096855	77.47113669799258	-1.3948410353183465	-0.8635485163063563	15.66498642884839	24.85459480418767	46.47150058162078	60.85692128732067	63.80379992245056	61.845676618844514	22.489336952307095	54.36215587436991	62.388522683210546	5.312136487010469	57.81310585498255	39.58898797983714	11.554866227219852	33.85032958511051	56.84373788290035	8.801861186506397	13.222179139201241	16.24660721209771	26.793330748352073	60.95385808452889	8.259015122140365	74.75765800697945	59.20899573478092	36.409461031407524	39.70531213648701	69.60062039550213	17.09965102753005	43.73788290034897	11.3997673516867	58.976347421481194	6.7468010856921286	15.742535866614967	68.7088018611865	50.21326095385808	74.21481194261341	53.39278790228771	48.313299728576965	84.56766188445134	2.1713842574641333	34.00542846064366	76.11477316789453	31.36874757658007	28.227995347033733	39.240015509887556	22.56688639007367	34.81969755719271	52.966265994571536	77.66576192322606	29.35246219464909
20	Cc1cccc(O)c1C(=O)[O-]	151.141	0.06411999999999979	3	1	4.0	0.6171390489208294	0	60.36	0.12092186287045478	0.4742546916007996	0.9295766830444336	0.02148030772805214	0.004807959939353168	0.18510724306106568	0.029310747981071472	0.07173949014395475	0.008454737905412912	0.12196976691484451	0.0021962835890008137	0.23348468840122222	0.006691108481027186	0.5511398315429688	0.9991434812545776	0.0013551144336815923	0.013419499062001706	0.01985375788062811	0.000562289688969031	0.0018874444358516484	0.014994481205940246	0.0021309905452653764	0.17404357865452766	0.00525084063410759	0.005717316642403603	0.00066362070501782	0.004032611940056085	0.0021598791296128183	0.0013151857885532082	0.4362428069114685	0.00254638371989131	-4.6756099589751114	41.558840752548335	20.88250127560653	-25.294162564064447	-8.82958353884477	1.9407398732523042	-0.443972491026309	82.55052501950193	-2.3497559072634617	5.703135640902305	9.577355564172159	24.079100426521908	31.17487398216363	36.68088406359054	63.80379992245056	62.73749515316014	22.489336952307095	38.522683210546724	37.84412563008918	29.003489724699495	83.13299728576968	42.14811942613416	9.15083365645599	58.937572702597905	46.64598681659558	41.023652578518806	22.7995347033734	13.532376890267546	22.17913920124079	63.70686312524234	9.577355564172159	56.72741372625048	67.50678557580457	13.105854982551376	32.221791392012406	46.76231097324544	11.360992632803413	9.887553315238463	4.420317952694843	36.06048856145793	18.611865063978286	15.548662272198527	5.001938735944164	19.193485847227606	26.560682435052346	18.805738658394727	14.6568437378829	51.337727801473434	2.44280728964715	69.01899961225281	55.02132609538581	53.7417603722373	5.312136487010469	58.23962776269872	17.836370686312524	20.08530438154323	59.984490112446686	63.24156649864288	78.79022877084141
21	C[C@H](O)c1ccccc1	122.16699999999996	1.7399	1	1	4.0	0.6011560814583123	1	20.23	0.009975021262653172	0.7638210892677307	0.8814029335975647	0.018312868475914002	0.0135583630297333	0.12671161368489264	0.001922819425817579	0.08935913145542144	0.012527674855664372	0.0697008341550827	0.00036861833577859213	0.2101649135351181	0.002780517726205289	0.0219550471752882	0.9997318267822266	0.0034535097191110255	0.01916502621024847	0.0005210176546825096	0.0007814120923285373	0.0024763376626651735	0.03901637718081474	0.0001254002476343885	0.7666521787643432	0.01253317482478451	0.006838921435701195	4.089934342346169e-05	0.0006941335217561573	0.002689915090741124	0.00016478318202644003	0.37205790877342226	0.018649614043533803	-4.334993548750171	49.398542134286465	8.120484753216953	14.896607205069126	-7.224499236961806	1.6633926266080614	0.8553368506099742	41.05011532417894	-0.8793976358687546	3.8860398079898557	5.5060100814269095	41.760372237301276	6.649864288483908	36.68088406359054	63.80379992245056	60.83753392787902	54.80806514152772	9.732454439705311	3.4121752617293524	52.423419930205505	68.08840635905389	40.20938348196975	19.930205506010083	43.621558743699104	13.416052733617681	45.909267157813105	28.227995347033733	5.195812330360605	13.532376890267546	59.86816595579682	5.9325319891430786	6.203955021326095	77.89841023652578	25.358666149670412	43.3113609926328	5.777433113609926	13.84257464133385	12.640558355951919	18.456766188445133	10.158976347421481	51.02753005040714	26.01783637068631	6.3202791779759595	4.808065141527724	7.677394338891043	21.1709965102753	4.536642109344707	44.16440480806514	13.416052733617681	89.95734780922838	61.768127181077936	38.309422256688634	61.10895696006204	73.36176812718108	9.383481969755719	39.976735168670025	14.967041488949205	85.07173322993408	67.23536254362156
22	Cc1ccc(-c2cccs2)s1	180.297	3.785020000000001	2	0	4.0	0.6261354271994127	0	0.0	0.3434934288263321	0.9701731443405152	0.8441104531288147	0.9962082028388977	0.9246443033218383	0.25207310616970063	0.5887643456459045	0.17353384494781493	0.17587724477052688	0.4772132635116577	0.5625162661075592	0.09883470349013805	0.013449452293571085	0.7622776746749877	0.9999960899353028	0.03416787218302488	0.09940454661846161	0.37513852715492246	0.05455305427312851	0.038324018195271495	0.2837306261062622	0.05771719254553318	0.9901905298233032	0.050706079602241515	0.17585378140211105	0.153138567507267	0.37081539034843447	0.11064265966415406	0.10224485173821449	0.7836172103881835	0.1240798644721508	-4.519363783724759	112.0917227010959	70.44463631633656	-14.462642508009747	-3.4863911745149183	2.076772566185806	3.679983486688875	89.8059531545259	-4.0104558826949965	-11.719842080930876	14.501744862349748	74.05971306708027	16.38231872818922	11.768127181077936	63.80379992245056	64.01706087630865	22.489336952307095	1.8030244280728964	70.80263668088406	82.0860798759209	59.364094610314076	99.88367584335013	97.32454439705312	71.61690577743312	92.55525397440869	62.62117099651027	71.50058162078325	49.16634354400931	82.55137650252036	36.83598293912369	14.346645986816595	68.82512601783637	98.44901124466847	78.63512989530825	86.27374951531601	89.64715005816208	62.73749515316014	70.72508724311749	87.59208995734781	85.61457929430011	97.51841799146956	42.72974020938348	57.77433113609926	91.81853431562621	95.65723148507173	64.94765412950755	75.68825126017836	82.43505234587049	33.19115936409461	79.29430011632415	93.40829778984101	87.32066692516479	13.454827452500968	94.64908879410623	23.536254362155873	92.01240791004265	73.01279565723148	31.562621170996508	0.81426909654905
23	OC[C@@H](O)C#Cc1csc(-c2cccs2)c1	250.34400000000002	2.1813000000000002	4	2	4.0	0.8020636792103014	1	40.46	0.35681059658527375	0.7263448357582092	0.6868985533714295	0.9671811819076538	0.6280010044574738	0.3015848368406296	0.5542013049125671	0.13611040785908698	0.18558315932750702	0.3268080949783325	0.648828512430191	0.16611130610108377	0.05846670586615801	0.7803855299949646	0.9998875260353088	0.11773498952388764	0.04525513350963593	0.5227360099554061	0.3316552609205246	0.12148903012275696	0.24792985022068023	0.4326337218284607	0.9580524325370788	0.23722379505634308	0.6205515801906586	0.28618998527526857	0.5888983875513076	0.7201051115989685	0.3796021491289139	0.7578311204910279	0.2027074545621872	-4.809239082493539	57.36780586739194	11.175797523243991	7.4468273653214085	-10.792456198592706	2.7762309698922802	2.4545532890535284	87.22155203687534	-2.5848473920509454	2.1202981840686617	27.336176812718108	48.04187669639395	46.47150058162078	60.85692128732067	63.80379992245056	89.5696006203955	54.80806514152772	23.070957735556416	72.39240015509887	48.73982163629314	34.625823962776266	97.94493989918573	88.75533152384645	78.44125630089182	91.74098487785963	56.84373788290035	72.46994959286545	34.47072508724312	84.9941837921675	52.384645211322216	39.976735168670025	69.79449398991858	84.45133772780147	91.5083365645599	70.41488949205117	93.33074835207445	91.97363319115937	89.64715005816208	84.45133772780147	98.72043427685149	82.66770065917022	63.47421481194261	89.33695230709577	96.47150058162077	97.71229158588599	92.86545172547498	93.05932531989143	80.1473439317565	42.76851492826677	60.64366033346258	68.7088018611865	41.91547111283443	50.52345870492439	38.58084528887166	66.1108956960062	69.09654905001939	68.08840635905389	59.09267157813106	54.98255137650252
24	O=C([O-])c1cc(Cl)ccc1O	171.559	0.40909999999999996	3	1	4.0	0.6659017305656733	0	60.36	0.06803295910358428	0.40772207975387575	0.9391253590583801	0.044781751558184625	0.010677191708236933	0.17622296512126923	0.04921159595251083	0.04610268622636795	0.012193414382636547	0.14393983408808708	0.0018560812575742602	0.26509986221790316	0.006741659715771675	0.8156336307525635	0.9997811675071716	0.002398071298375726	0.016604518890380858	0.030902119539678096	0.0006454577727708965	0.002418032521381974	0.013941964879631997	0.004600404296070337	0.15961128994822502	0.00588536481373012	0.020079241879284383	0.0011908648128155618	0.01229314785450697	0.006715088477358222	0.0030212310841307042	0.46979794204235076	0.0017978325486183167	-4.726626711851099	59.51715680279007	16.130401322050375	-3.9188841555802747	-9.296684924639715	2.286414948471868	0.5000348518004213	81.47206526945288	-2.360270593930109	-0.12719138291978904	12.950756107018224	27.142303218301667	31.17487398216363	36.68088406359054	63.80379992245056	69.44552151996898	22.489336952307095	38.522683210546724	25.24234199302055	24.89336952307096	86.04110120201628	50.94998061264056	16.983326870880184	56.76618844513377	53.78053509112059	31.9115936409461	27.801473439317565	16.47925552539744	21.1709965102753	67.97208220240402	9.577355564172159	73.01279565723148	80.06979449398992	19.038386971694454	39.20124079100427	53.7417603722373	12.601783637068632	12.214036448235749	4.07134548274525	49.398991857309035	17.642497091896082	17.060876308646762	16.828227995347035	25.785188057386584	47.77045366421093	29.35246219464909	22.56688639007367	54.866227219852654	1.8224117875145405	65.76192322605661	70.14346645986816	47.692904226444355	29.623885226832105	53.81930981000387	34.858472276076	34.43195036835983	58.278402481582006	62.89259402869329	35.5176424970919
25	O=C([O-])c1ccc(NO)cc1	152.129	-0.14880000000000043	4	2	4.0	0.5779000514530892	0	72.39	0.6897348821163177	0.32447527498006823	0.900590717792511	0.022431530896574257	0.0126893344335258	0.11595292687416077	0.05920873358845711	0.0271581307053566	0.012948091328144073	0.03970748223364353	0.0034097848751116545	0.44598484635353086	0.017839524801820515	0.827155613899231	0.982472825050354	0.009654793655499816	0.08688879534602165	0.278350942581892	0.00275140511803329	0.008210918959230184	0.1985860362648964	0.0022779074613936247	0.06255372762680053	0.004150744318030775	0.06562253087759018	0.01888839863240719	0.011028420506045222	0.02218150217086077	0.006273999204859137	0.6974620938301086	0.010035392548888921	-5.206600148967577	10.63478725331115	-7.418680281366345	-24.75201562128976	-11.334053736155166	2.0472359860117963	-0.9234372212594495	47.4306170114434	-2.074653657340129	-5.479986731656925	9.810003877471889	21.481194261341606	46.47150058162078	60.85692128732067	63.80379992245056	57.89065529274912	22.489336952307095	47.49903063202792	91.81853431562621	19.697557192710352	73.47809228383095	42.80728964715006	19.154711128344317	41.023652578518806	56.37844125630089	20.12407910042652	28.770841411399765	1.4346645986816595	24.970918960837533	85.57580457541683	17.564947654129508	74.02093834819698	37.34005428460644	46.80108569212873	84.87785963551764	86.11865063978286	24.81582008530438	30.78712679333075	79.7595967429236	37.068631252423415	10.236525785188057	13.687475765800698	35.284994183792165	67.04148894920512	45.36642109344707	43.001163241566495	31.13609926328034	75.5719271035285	8.33656455990694	36.448235750290806	23.4587049243893	19.115936409461032	5.622334238076774	33.15238464521132	21.98526560682435	13.571151609150833	20.2016285381931	67.97208220240402	7.289647150058162
26	Cc1cccc(C(=O)[O-])c1O	151.141	0.0641199999999999	3	1	4.0	0.6171390489208294	0	60.36	0.12243597432971001	0.6079313933849335	0.9386591196060181	0.020099418610334395	0.004469486908055842	0.2096069023013115	0.02537453044205904	0.056102219969034195	0.00513328465167433	0.11440697610378266	0.0010998881021805572	0.1994901604950428	0.005051952856592834	0.6254012048244476	0.9995991587638855	0.0009571508577209898	0.011650551110506058	0.020602216478437185	0.0003924961143638939	0.0012662372435443103	0.010836963448673487	0.001696491421898827	0.198722393065691	0.004774556984193623	0.004358992865309119	0.0003892471373546869	0.0046153772622346875	0.0019439561059698463	0.0009548317408189178	0.3878341823816299	0.002114633354358375	-4.566641960779551	63.43574238788042	29.44341095427915	-24.798543903499713	-8.570499513219929	2.2029480319992403	-0.3370229535002813	75.54909364716437	-2.3002380937152846	2.520621490920551	9.577355564172159	24.079100426521908	31.17487398216363	36.68088406359054	63.80379992245056	62.73749515316014	22.489336952307095	38.522683210546724	38.231872818922064	38.54207056998837	86.00232648313299	41.178751454051955	8.840635905389686	64.24970918960837	44.668476153547886	36.25436215587437	17.836370686312524	12.524234199302054	18.185343156262118	58.43350135711516	8.297789841023652	60.9150833656456	74.79643272586273	10.197751066304768	28.6545172547499	47.38270647537805	9.810003877471889	7.5222954633578905	3.4509499806126405	32.76463745637844	19.852656068243505	15.005816207832492	3.8386971694455214	14.579294300116324	29.158588600232648	18.069018999612254	12.369135323768901	46.06436603334626	2.093834819697557	76.15354788677782	72.81892206281505	61.45792943001163	5.583559519193486	60.721209771229155	30.089181853431562	21.1709965102753	50.21326095385808	64.21093447072508	57.77433113609926
27	C[C@@]12[C@@H]3C[C@@H](C[C@@H]31)[C@@]2(C)C(=O)[O-]	165.212	0.41849999999999987	2	0	4.0	0.5645833821359272	5	40.129999999999995	0.08016446800902485	0.8372216582298279	0.9659072756767273	0.0012678788451012224	0.02312964361626655	0.29099035933613776	0.005556266545318067	0.0852719135582447	0.0016639118835882981	0.4743157386779785	0.004098348983097822	0.029573045880533756	0.003964026144240051	0.15222592204809188	0.9995846509933471	0.002313102957850788	0.03431812301278114	0.0034311594936298206	0.0026502432767301796	0.002396591971046291	0.03997662635520101	0.002919837203808129	0.9174671769142151	0.0042066979804076254	0.01552341333590448	0.00019045248991460538	0.002313391910865903	0.0004638193453502026	0.0003850290238915477	0.3687197268009186	0.006254252733197063	-4.383232223512737	33.67393349474815	-17.957760599870586	3.8159819809839397	-6.215109450828249	1.67020697788616	-0.2400424026206347	57.916454709563666	-1.497035209178729	-6.247061851669121	11.865063978286157	27.181077937184956	16.38231872818922	11.768127181077936	63.80379992245056	56.41721597518418	83.96665374176037	22.450562233423806	28.6545172547499	59.71306708026367	94.4552151996898	12.950756107018224	26.948429623885225	76.96781698332687	23.575029081039162	44.97867390461419	9.305932531989143	49.05001938735944	26.172935246219463	12.563008918185343	7.018224117875145	27.723924001550987	74.6025591314463	18.650639782861575	62.77626987204343	20.395502132609536	24.505622334238076	12.175261729352462	19.077161690577743	41.139976735168666	70.80263668088406	13.803799922450562	13.920124079100425	9.654905001938737	18.534315626211708	8.103916246607213	7.173322993408298	43.9705312136487	5.69988367584335	87.78596355176424	47.49903063202792	10.236525785188057	44.280728964715	81.34936021713843	9.577355564172159	22.60566110895696	29.623885226832105	76.34742148119426	5.5060100814269095
28	COc1cc([C@@H](O)C(=O)[O-])ccc1O	197.166	-0.8159000000000005	5	2	4.0	0.6605936538938301	1	89.82000000000001	0.09737733192741871	0.5334704220294952	0.7375792741775513	0.0010118219535797835	0.0019564683127100578	0.23825643956661224	0.001388052583206445	0.030015223659574986	0.0005056282196164829	0.1627453312277794	0.0005379103973609745	0.06311845928430557	0.007142438855953515	0.25605975091457367	0.9923112750053406	0.005223467317409814	0.03147169323638081	0.00414586931001395	0.0004778101938427426	0.0020519927551504225	0.011151970177888871	0.001704659391543828	0.041558238491415975	0.010276997729670256	0.00765890134498477	0.0005120628422446317	0.0018037978210486473	0.00020358965921332128	0.002405955412541516	0.22741215229034423	0.0019408585852943362	-5.88394401574977	13.31647814532873	-28.212698112034627	4.737392575644959	-14.493296639360574	1.5774268206836015	-2.275282860065867	52.15080502376274	-1.1019091426928835	4.1273743909438885	16.983326870880184	16.711903838697168	59.1120589375727	60.85692128732067	63.80379992245056	68.67002714230321	54.80806514152772	60.52733617681272	32.80341217526173	32.76463745637844	41.644048080651416	11.20589375727026	4.187669639395114	69.17409848778595	10.97324544397053	22.489336952307095	4.342768514928267	18.99961225281117	14.85071733229934	25.048468398604108	9.887553315238463	37.068631252423415	44.048080651415276	32.68708801861187	60.48856145792943	22.954633578906552	10.701822411787514	10.546723536254362	3.4897246994959286	32.919736331911594	7.677394338891043	23.342380767739435	7.212097712291586	16.595579682047305	15.70376114773168	4.575416828227995	20.550601008142692	24.62194649088794	1.9387359441644048	14.269096549050019	25.86273749515316	4.381543233811555	46.14191547111283	11.554866227219852	7.832493214424195	3.4121752617293524	24.00155098875533	81.7371074059713	68.86390073671966
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30	O=C([O-])C[C@@]1(F)C=CC(=O)O1	159.09199999999998	-1.0948	4	0	4.0	0.47971041505394313	1	66.42999999999999	0.5348526567220688	0.9673569679260254	0.9080684423446655	0.00060633938992396	0.006506315423757769	0.09527148716151715	0.004215894368826412	0.011046973429620266	0.0011512394266901538	0.1328583002090454	0.0002801317918056156	0.43674379885196685	0.05673295734450221	0.9050062894821167	0.9820754289627075	0.00928068826906383	0.007282770052552223	0.00011221272288821637	0.0009282512473873794	0.001488034543581307	0.04131014160811901	0.005422103928867728	0.32172463200986384	0.008966455445624888	0.10591456517577172	0.002411117970768828	0.0038313745986670255	0.00023224543183459901	0.01815074309706688	0.8467635989189148	0.0025769169355044142	-4.50553388077457	-10.636998383962741	2.3527541305037887	-30.18378635072969	-7.7276907461894435	2.5407766822705975	-2.1485680527699103	62.47044093593216	-0.03489633648714605	5.280770394558614	10.934470725087243	14.928266770065918	46.47150058162078	11.768127181077936	63.80379992245056	44.048080651415276	54.80806514152772	43.73788290034897	84.95540907328422	81.19426134160527	76.07599844901124	8.530438154323381	11.981388134936022	34.16052733617681	20.899573478092282	5.428460643660333	7.5222954633578905	14.773167894532765	12.175261729352462	84.91663435440093	39.31756494765413	81.89220628150446	37.22373012795657	45.75416828227995	19.038386971694454	1.6285381930981	14.967041488949205	8.065141527723924	20.240403257076387	51.49282667700659	26.25048468398604	21.36487010469174	46.06436603334626	34.664598681659555	25.51376502520357	5.118262892594029	47.2276075998449	88.75533152384645	2.481582008530438	80.1473439317565	9.577355564172159	31.32997285769678	3.295851105079488	68.94145017448623	50.91120589375727	4.303993796044979	33.927879022877086	92.05118262892594	76.30864676231097
31	OC[C@H](O)[C@@H](O)Cc1c[nH]c2ccccc12	221.25600000000003	0.4244999999999997	3	4	4.0	0.6042457789082224	2	76.47999999999999	0.1677631802856922	0.718106746673584	0.7422813296318054	0.1228119045495987	0.02582560572773218	0.16230359971523284	0.007090597553178668	0.20201984867453576	0.007464606082066894	0.15602139979600907	0.0024204216548241674	0.08917526453733444	0.04324357639998198	0.2866572141647339	0.9984647989273071	0.012421615980565548	0.009833020949736237	0.16211618408560752	0.009487651567906142	0.012825275212526322	0.03528390899300575	0.003743335069157183	0.34022921323776245	0.020033100619912148	0.027796851843595503	0.0015041467850096524	0.017251607589423658	0.030692899972200392	0.015702192205935717	0.43106639981269834	0.05490997657179832	-5.316745166570399	32.1926239666726	-21.280708073093464	29.942963593629038	-17.15204460939571	2.451576825720931	0.7524267148202055	61.71338790119032	-1.9937662928248137	12.365300223182537	20.93834819697557	27.21985265606824	31.17487398216363	86.02171384257464	63.80379992245056	61.07018224117875	68.86390073671966	51.10507948817371	46.99495928654517	47.96432725862737	41.95424583171772	63.125242341993015	28.344319503683597	53.54788677782086	25.940286932919737	66.18844513377277	21.442419542458317	17.991469561845676	22.915858860023263	34.27685149282668	33.19115936409461	39.20124079100427	61.341605273361765	54.28460643660333	24.583171772004654	78.59635517642496	37.611477316789454	41.95424583171772	15.393563396665375	45.21132221791392	27.21985265606824	31.9115936409461	20.511826289259403	28.848390849166343	54.827452500969365	47.77045366421093	45.05622334238077	50.91120589375727	22.721985265606826	30.78712679333075	46.14191547111283	8.297789841023652	75.72702597906165	4.730515703761148	44.78480031019775	37.96044978673905	32.99728576967817	69.63939511438542	94.18379216750678
32	C[NH2+]C[C@@H](O)c1ccccc1	152.21699999999998	-0.08679999999999977	1	2	4.0	0.6239033897566754	1	36.84	0.012261805310845374	0.15088490396738052	0.5428517162799835	0.012054805876687169	0.0007030501030385495	0.07137350775301457	5.961866409052163e-05	0.5119855165481567	0.020294180233031513	0.06227964386343956	0.00010693858275772073	0.0594993082806468	0.00043262012477498504	0.001738735637627542	0.792390239238739	0.007585219573229551	0.10470818504691123	0.0015298518585041166	0.00035940060042776166	0.0011268527887295932	0.0850585550069809	3.0325679335874157e-05	0.3770725391805172	0.0037071408238261937	0.0032019585371017454	1.4468609060713789e-05	0.0001378571781970095	0.0002029695089731831	2.54901373125449e-05	0.7315961241722106	0.0625737190246582	-4.924180390140658	47.292555308765316	-26.325187156511856	-0.34167727651453816	-13.038987324592721	1.9527984198491803	-0.7727027231017798	2.848514128548149	-0.31828884012219366	14.662429033115481	10.003877471888329	22.024040325707638	6.649864288483908	60.85692128732067	63.80379992245056	63.745637844125625	54.80806514152772	18.844513377278012	4.342768514928267	9.732454439705311	21.830166731291197	35.63396665374176	1.667312911981388	25.901512214036448	1.8611865063978286	86.46762310973246	35.01357115160915	4.148894920511826	9.228383094222567	23.4587049243893	1.9775106630476929	0.6203955021326095	22.56688639007367	41.101202016285384	86.77782086079876	12.834431950368359	9.383481969755719	7.018224117875145	48.196975571927105	5.622334238076774	28.809616130283054	12.873206669251648	2.830554478480031	2.908103916246607	2.481582008530438	4.575416828227995	1.6285381930981	78.55758045754168	23.885226832105467	53.431562621171	60.100814269096546	5.428460643660333	36.29313687475766	20.12407910042652	18.34044203179527	15.122140364482357	2.1713842574641333	90.34509499806126	95.92865451725474
33	Cc1nc(C(=O)[O-])sc1CCOP(=O)([O-])[O-]	264.17499999999995	-1.7971799999999987	8	0	4.0	0.5741790535957748	0	125.44	0.2528591424226761	0.7762463927268982	0.9380086064338684	0.006024310132488608	0.023452617367729543	0.14270044192671777	0.0036571807460859416	0.023461592942476274	0.024343500519171356	0.1304961308836937	0.00013455218377202982	0.09735892489552497	0.002307449682848528	0.8525970935821533	0.9696491241455079	0.003216328122653067	0.010318072326481343	0.03999803699553013	0.003087117000541184	0.0034347142325714232	0.2567106932401657	0.0005824507359648123	0.3107601396739483	0.004595876601524651	0.012736632721498609	0.0008301960675453302	0.0005734087826567702	0.001242887011721905	0.0011004406318534166	0.37583228945732117	0.002586299373069778	-5.123035506451226	19.32694084551145	-12.602596936081756	-12.960598018500955	-10.634896933702807	2.684583028298447	-0.6584660449629169	55.14547109760342	-1.5424442433229757	10.58985706562378	30.670802636680882	11.089569600620395	82.35750290810391	11.768127181077936	63.80379992245056	57.50290810391625	22.489336952307095	79.72082202404033	60.721209771229155	53.625436215587435	85.92477704536643	27.607599844901124	26.987204342768514	48.856145792942996	19.5424583171772	17.29352462194649	38.69716944552152	14.579294300116324	9.7712291585886	36.487010469174095	5.234587049243893	76.42497091896084	33.34625823962776	23.924001550988756	25.823962776269873	57.3090345094998	26.134160527336178	16.285381930981	85.3043815432338	20.279177975959673	26.09538580845289	14.734393175649476	12.175261729352462	21.442419542458317	6.630476929042264	14.424195424583171	13.144629701434663	44.59092671578131	2.520356727413726	41.217526172935244	32.18301667312912	14.424195424583171	15.354788677782086	40.28693291973633	60.64366033346258	16.634354400930594	27.103528499418378	75.80457541682823	92.08995734780923
34	Cc1cccc(C(=O)[O-])c1	135.142	0.35851999999999995	2	0	4.0	0.557361788346881	0	40.129999999999995	0.03400176763534546	0.81854647397995	0.9841745972633362	0.021229030936956404	0.013250170275568962	0.24692827016115187	0.015828635171055795	0.03356524743139744	0.0013707735401112587	0.045375348441302775	0.000363996540181688	0.2830573245882988	0.0018599503790028393	0.8279861330986023	0.9997386693954468	0.0003809169695159653	0.014833838120102883	0.0023914741934277116	7.161537105275784e-05	0.0002811391546856612	0.025953158177435397	0.0006048235867638141	0.5701696097850799	0.004064893233589828	0.0007755052734864876	0.000266645504598273	0.0006966595014091581	0.0002397758620645618	7.368826836682275e-05	0.330709308385849	0.0010646718961652367	-4.311638485016834	47.494235339268876	40.44165285412249	-33.6730023806958	-6.708560373192467	1.58449311600266	0.051397333775351314	76.688489696518	-2.052811950790892	1.1048458784402737	7.1345482745250095	26.793330748352073	16.38231872818922	11.768127181077936	63.80379992245056	55.409073284218685	22.489336952307095	22.450562233423806	13.765025203567273	57.61923226056611	98.91430787126794	42.03179526948429	19.775106630476927	70.95773555641722	36.952307095773556	24.738270647537803	8.33656455990694	2.055060100814269	13.493602171384257	70.41488949205117	4.6917409848778595	74.17603722373012	78.09228383094222	5.195812330360605	35.59519193485847	16.86700271423032	3.993796044978674	2.481582008530438	9.7712291585886	20.628150445909267	37.34005428460644	13.532376890267546	0.81426909654905	11.981388134936022	7.677394338891043	5.350911205893757	2.9468786351298952	38.813493602171384	1.1632415664986429	90.8879410624273	60.33346258239628	71.07405971306707	2.481582008530438	77.66576192322606	7.871267933307483	27.413726250484682	51.803024428072895	68.55370298565336	45.98681659557968
35	Cc1ccccc1C(=O)[O-]	135.142	0.35851999999999995	2	0	4.0	0.557361788346881	0	40.129999999999995	0.12206099331378936	0.8669743299484253	0.9842279076576232	0.006137885118369013	0.0061375773278996345	0.22518926858901978	0.010017543938010931	0.025143985636532307	0.0011384109500795602	0.05390386693179607	0.00013749585159530397	0.31741140931844714	0.0019240258436184377	0.7899105668067932	0.9996094703674316	0.00033493961236672474	0.008930180221796036	0.002056083187926561	8.084648579824716e-05	0.00020518083692877553	0.01641106531023979	0.0005271824142255354	0.5357985228300095	0.0033272106084041297	0.0005742724097217433	0.0002249539373224252	0.0005812271236209198	0.00014209804503479974	7.739474322079331e-05	0.3358582854270935	0.001086543354904279	-4.243460663866156	38.83793905207843	36.03977050497356	-31.49964769644535	-6.580189125362824	1.801299558723142	-0.38773774383115667	73.12544810164579	-1.8348946677888773	1.8717000786920295	7.1345482745250095	26.793330748352073	16.38231872818922	11.768127181077936	63.80379992245056	55.409073284218685	22.489336952307095	22.450562233423806	38.193098100038775	63.125242341993015	98.91430787126794	27.91779759596743	11.632415664986429	66.80884063590538	30.050407134548273	18.37921675067856	7.483520744474602	2.9468786351298952	9.810003877471889	74.21481194261341	4.769290422644436	70.6863125242342	74.99030632027917	4.924389298177588	22.721985265606826	15.548662272198527	4.226444358278402	1.9775106630476929	5.0794881737107405	19.464908879410622	35.789065529274914	11.942613416052733	0.5816207832493214	10.77937184955409	6.669251647925552	3.4897246994959286	3.0632027917797595	39.55021326095385	1.1632415664986429	93.52462194649088	52.65606824350523	67.31291198138814	3.0632027917797595	78.86777820860799	12.718107793718495	20.822024040325708	47.26638231872819	71.73322993408297	52.92749127568825
36	N#Cc1c[nH]c2nc(N)[nH]c(=O)c12	175.15099999999998	-0.29492	4	3	4.0	0.5100682413167861	0	111.35	0.5652593731880188	0.3168600514531136	0.8626626849174499	0.22777188271284105	0.009816380986012518	0.07735714260488749	0.03858447512611747	0.051552923396229744	0.014213944412767887	0.22118200957775117	0.04064409229904413	0.16828213036060333	0.25078677758574486	0.9657364368438721	0.9983583331108093	0.06346555948257446	0.07654746845364571	0.5691521346569062	0.05098681002855301	0.05872012879699469	0.09132309406995773	0.0028022438753396274	0.3155770868062973	0.014862628001719714	0.15301768332719803	0.0491581317037344	0.013658586889505386	0.29387720078229906	0.24056353867053987	0.5987224519252777	0.198333640396595	-5.378889808699609	-0.2184714756698881	-21.01553722352364	21.76987176933592	-19.130681294142214	2.1301482956875626	0.06079919654736114	75.92576763717925	-3.8139692003583248	-0.7171172315137276	13.338503295851105	19.968980224893368	46.47150058162078	77.25862737495153	63.80379992245056	48.11942613416053	22.489336952307095	73.74951531601396	86.3125242341993	19.34858472276076	63.08646762310973	72.004652966266	16.013958898797984	27.956572314850717	50.32958511050795	34.35440093059325	30.089181853431562	25.785188057386584	44.6297014346646	52.7723924001551	72.08220240403257	93.36952307095774	60.566110895696006	87.04924389298178	82.90034897246994	94.22256688639007	61.186506397828616	79.68204730515704	51.37650252035672	40.558355951919346	26.134160527336178	28.227995347033733	54.47848003101977	80.1085692128732	49.74796432725863	77.70453664210935	87.97983714618069	66.38231872818922	42.380767739433885	27.84024815820085	14.928266770065918	8.414113997673518	68.7088018611865	2.869329197363319	26.366808840635905	27.646374563784413	50.52345870492439	35.284994183792165	30.32183016673129
37	Cc1cc(O)cc(C(=O)[O-])c1O	167.14	-0.23028000000000015	4	2	4.0	0.5659060199365232	0	80.59	0.2606646090745926	0.1880340576171875	0.8441836476325989	0.07847427427768708	0.012590640783309936	0.10550242811441421	0.11755316853523254	0.04979191534221172	0.015108612296171487	0.13739796727895737	0.0372471665032208	0.19592975676059723	0.004496946348808706	0.6135407745838165	0.9987472295761108	0.002756748188403435	0.018415174074470998	0.1452493943274021	0.0011578327976167202	0.007928094826638699	0.032090332731604575	0.0034941108198836444	0.05171835049986839	0.006713448977097869	0.05595049373805523	0.002438523748423904	0.026349022425711154	0.02764848982915282	0.005891733011230827	0.7009973406791687	0.004657788248732686	-5.123443204067696	76.61445899428267	15.075941555395215	-19.92035908784151	-10.848111211020278	1.8269300432731908	0.1687380932711664	77.32672430128964	-1.8848841287383151	4.133439939073034	12.214036448235749	20.628150445909267	46.47150058162078	60.85692128732067	63.80379992245056	56.533540131834044	22.489336952307095	54.36215587436991	61.768127181077936	11.942613416052733	59.364094610314076	57.270259790616514	19.077161690577743	37.30127956572315	68.01085692128731	33.38503295851105	30.632027917797593	15.626211709965101	43.38891043039938	57.9682047305157	7.871267933307483	60.52733617681272	63.5129895308259	21.519968980224892	42.3419930205506	77.00659170221016	16.556804963164016	30.011632415664984	13.726250484683986	44.048080651415276	8.918185343156262	18.573090345094997	32.570763861962	34.78092283830942	62.93136874757658	45.98681659557968	30.16673129119814	75.95967429236138	4.459092671578131	41.139976735168666	80.88406359053897	46.68476153547887	8.33656455990694	37.99922450562234	13.571151609150833	29.585110507948816	52.7723924001551	71.07405971306707	68.98022489336952
38	C[N+](C)(C)[C@@H](Cc1c[nH]c(SO)n1)C(=O)[O-]	245.30399999999997	-0.6579999999999993	5	2	4.0	0.5309168937443187	1	89.03999999999999	0.03441059123724699	0.15503787845373154	0.5662423849105835	2.4784994548099348e-05	0.0004308849533117609	0.1842159554362297	9.156848091151915e-05	0.025562571361660957	0.00033775170231820084	0.29234654307365415	2.1117816140758804e-05	0.05234716534614563	0.00040044673150987367	0.06527738720178604	0.03596215397119522	0.000885508542705793	0.004577876743860542	0.0014341099187731743	0.00010295405663782731	0.002262506168335676	0.04821638576686382	6.60361518839636e-05	0.027669941540807486	0.0002510406950023025	0.004847527586389333	9.573884817655198e-05	0.0003979934088420123	4.0066280325845584e-05	0.00020083908257220173	0.6579518496990204	0.0035498750861734153	-5.9407101196558685	-15.557953278270997	-26.911204380274285	-34.93108036906586	-17.076525590474283	1.7553333884344215	-3.794418165231524	23.91225795748732	-0.8572661452566506	3.1111397690378633	25.940286932919737	17.448623497479645	59.1120589375727	60.85692128732067	63.80379992245056	51.143854207057	54.80806514152772	60.02326483132997	13.84257464133385	9.848778596355176	22.99340829778984	0.8918185343156262	1.3183404420317952	58.74369910818147	2.1326095385808452	18.72818922062815	3.4509499806126405	31.717720046529664	6.048856145792943	21.093447072508724	1.9387359441644048	14.695618456766187	4.497867390461419	9.7712291585886	12.524234199302054	12.214036448235749	4.769290422644436	11.554866227219852	25.24234199302055	7.677394338891043	5.389685924777045	0.7754943776657619	4.187669639395114	6.979449398991857	5.389685924777045	1.5122140364482357	5.001938735944164	71.9658782473827	3.4121752617293524	13.299728576967816	7.5610701822411785	5.040713454827452	2.2101589763474214	4.963164017060876	11.787514540519581	0.34897246994959286	7.056998836758433	85.34315626211709	61.845676618844514
39	COc1ccc(C[C@@H](C)[NH3+])cc1	166.244	0.8680999999999999	1	1	4.0	0.7103526262918423	1	36.870000000000005	0.04632040001451969	0.6324362635612488	0.7870346546173096	0.30301767513155936	0.049143532011657956	0.13147304207086563	0.0017375911760609598	0.7669176697731018	0.6245744526386261	0.3383497655391693	0.05208069803193212	0.060817158222198485	0.0003405932235182263	0.00825977122876793	0.9925809264183044	0.00016195828720810823	0.006104351836256683	0.012103053368628025	0.003168894167174585	0.004643531667534262	0.09892701953649521	7.674213816244446e-05	0.91066415309906	0.0029549516970291735	0.005357130244374275	0.000192509882072045	0.0016434888777439483	0.002174960426054895	0.00011328325122121896	0.7626166701316833	0.2981237888336182	-4.234914847193804	73.13267111669045	27.62207125602921	-18.55702149045518	-6.900812830403277	2.1758404437348315	0.5683550343097578	47.21012883538505	-0.9574475215103707	-6.807508855004111	12.175261729352462	31.36874757658007	6.649864288483908	36.68088406359054	63.80379992245056	76.46374563784413	54.80806514152772	18.8832880961613	18.417991469561844	40.558355951919346	48.73982163629314	76.15354788677782	37.80535091120589	45.21132221791392	12.679333074835206	95.88987979837145	88.83288096161303	35.59519193485847	47.46025591314463	23.962776269872045	1.667312911981388	2.5979061651803024	44.55215199689802	2.520356727413726	16.09150833656456	38.07677394338891	26.289259402869327	21.209771229158587	55.06010081426909	8.103916246607213	68.98022489336952	10.663047692904225	4.575416828227995	9.654905001938737	14.928266770065918	18.92206281504459	3.644823575029081	80.61264055835595	50.717332299340825	93.87359441644048	79.06165180302443	59.86816595579682	9.18960837533928	75.99844901124467	28.6545172547499	35.55641721597518	20.08530438154323	84.02481582008531	4.614191547111283
40	Nc1cc(C(=O)[O-])ccc1O	152.129	-0.6621000000000004	4	2	4.0	0.4127367486568201	0	86.38000000000001	0.7787711262702942	0.18296931236982344	0.702709186077118	0.04236242491751909	0.02089622113853693	0.040099164471030235	0.114494289457798	0.023920726869255303	0.024622207134962083	0.09885768592357635	0.07123856917023659	0.27607629746198653	0.006916688522323966	0.6171733438968658	0.9982271075248719	0.005846004677005112	0.04559292681515217	0.6137376308441163	0.0060468912590295075	0.025134000554680826	0.12027218341827392	0.0027228915016166864	0.041920830681920054	0.005828696954995394	0.22902539670467376	0.014882123097777367	0.022388231940567493	0.10440177544951439	0.009323080256581306	0.8441774129867554	0.023929291963577272	-5.620809271173364	62.16584952724588	-14.013426032018833	-16.979042022450184	-13.262710032795662	1.3683414127748799	-0.04992123498322396	55.78591049046683	-2.016885015380711	-1.9110970170974428	9.810003877471889	17.409848778596356	46.47150058162078	60.85692128732067	63.80379992245056	35.20744474602559	22.489336952307095	58.43350135711516	94.30011632415665	11.748739821636292	36.91353237689027	50.17448623497479	25.51376502520357	14.695618456766187	67.50678557580457	17.75882124854595	39.00736719658782	10.120201628538194	51.182628925940286	69.48429623885227	9.810003877471889	60.682435052345866	59.519193485847225	35.284994183792165	70.49243892981775	95.1143854207057	32.68708801861187	59.9457153935634	63.43544009305933	39.89918573090345	7.754943776657619	16.90577743311361	64.55990694067468	62.89259402869329	59.2865451725475	64.21093447072508	36.64210934470725	88.56145792943	15.238464521132222	20.2016285381931	71.84955409073284	12.911981388134937	10.624272974020938	18.456766188445133	4.381543233811555	25.319891430787127	27.607599844901124	69.13532376890268	21.907716169057775
41	N#CCc1c[nH]c2ccccc12	156.188	2.23398	1	1	4.0	0.6752413293453398	0	39.58	0.32454743683338166	0.9695771694183349	0.8519913673400878	0.9381453633308411	0.25246821716427803	0.23839636743068696	0.037250911071896556	0.6508857488632203	0.13613706082105637	0.5064896762371063	0.32256549745798113	0.06880315802991391	0.05816920213401318	0.6644801497459412	0.9999829769134522	0.014761417359113693	0.010131058748811483	0.5601523339748382	0.0378462728112936	0.018228115700185298	0.021550472639501096	0.009628652408719063	0.9414786219596862	0.04035722948610783	0.02998395748436451	0.01700821528211236	0.03868199177086353	0.04443138912320137	0.06952757760882378	0.619923186302185	0.344789145886898	-4.391556887306703	51.24067189375334	32.12041756483214	12.025591766284318	-9.070894821634715	2.3415121333786595	2.0824666758945765	83.33236558893682	-2.474448484319357	1.8231716086018863	10.39162466072121	49.01124466847615	6.649864288483908	36.68088406359054	63.80379992245056	70.88018611865064	22.489336952307095	22.21791392012408	68.82512601783637	81.89220628150446	61.03140752229546	96.62659945715393	68.90267545560295	69.17409848778595	49.78673904614192	92.28383094222566	67.58433501357115	51.803024428072895	73.2842186894145	27.413726250484682	39.976735168670025	63.08646762310973	95.03683598293912	58.58860023264831	25.43621558743699	93.95114385420706	56.22334238076774	50.67855758045754	7.599844901124467	60.566110895696006	77.00659170221016	39.62776269872043	21.32609538580845	65.29662659945716	70.33734005428461	52.57851880573865	70.33734005428461	68.28227995347034	54.43970531213648	87.35944164404808	63.24156649864288	63.39666537417604	57.696781698332686	56.068243505234584	38.231872818922064	61.806901899961225	60.87630864676231	61.186506397828616	52.50096936797208
42	Cc1ncc(C(=O)[O-])c(C(=O)[O-])c1O	195.12999999999997	-2.17738	6	1	4.0	0.5735826947394755	0	113.38000000000001	0.285599285364151	0.3339007318019867	0.9513041257858277	0.0015079500677529722	0.0009941510972566903	0.10079991705715656	0.006277777987997979	0.008930600993335248	0.001094595092581585	0.058337831497192384	0.00045089269005984536	0.16442182213068007	0.007511591538786888	0.8461161255836487	0.9883746027946472	0.0019730878440896047	0.005487753613851965	0.012146859522908926	0.00022575183247681708	0.0008078034239588306	0.013321153726428748	0.0001858898884165683	0.038775491341948506	0.002894703741185367	0.0047027648310177025	0.0002814876141201239	0.002153540565632284	0.0008218757087888662	0.0009460967179620638	0.5203054130077363	0.0009516562335193157	-5.033283077571701	-25.01180684399438	-18.872627098897766	-17.261038585624906	-12.687597561949156	1.8331067660730476	-2.997405356473036	60.90666540862164	-1.9630286681556197	5.7843706732796765	16.750678557580457	10.275300504071346	69.5036835982939	36.68088406359054	63.80379992245056	57.38658394726638	22.489336952307095	74.95153160139589	64.67623109732455	20.317952694842962	89.91857309034509	14.191547111283443	2.2489336952307095	35.71151609150834	24.81582008530438	3.4121752617293524	7.250872431174874	3.4897246994959286	14.385420705699882	52.15199689802249	10.003877471888329	75.76580069794494	40.558355951919346	16.595579682047305	14.6568437378829	38.231872818922064	7.483520744474602	5.583559519193486	3.8774718883288095	12.02016285381931	7.32842186894145	10.469174098487786	4.07134548274525	12.136487010469175	17.75882124854595	12.02016285381931	12.330360604885614	59.9457153935634	1.0469174098487786	46.99495928654517	4.614191547111283	9.848778596355176	10.275300504071346	22.877084141139974	13.687475765800698	1.0469174098487786	32.299340829778984	69.98836758433501	79.139201240791
43	Cc1cc(O)cc(O)c1C(=O)[O-]	167.13999999999996	-0.23028000000000015	4	2	4.0	0.6049492249304258	0	80.59	0.16823022663593293	0.19167471528053284	0.7994444608688355	0.08671546429395675	0.012870491296052933	0.12601518556475638	0.11352852135896682	0.06971718929708004	0.012315480597317218	0.15674588978290557	0.011854391358792783	0.201349189132452	0.006437663128599525	0.4863947629928589	0.9981617450714111	0.002423338079825044	0.016670313756912948	0.10810191407799721	0.0013734698004554957	0.008710750238969922	0.03658066391944885	0.0037954064551740884	0.06242751777172088	0.006361766997724771	0.03569454234093428	0.0016511733178049327	0.02045795787125826	0.02726235594600439	0.005477928603067994	0.7112651944160462	0.0047597834840416905	-5.095037073076299	65.0981747813913	15.222162526199401	-19.275131987324833	-10.63297979454953	1.711599491722445	0.014704926077560288	81.12842144684298	-1.9163425414209847	5.008526890266654	12.214036448235749	20.628150445909267	46.47150058162078	60.85692128732067	63.80379992245056	61.14773167894533	22.489336952307095	54.36215587436991	47.150058162078324	12.175261729352462	50.87243117487398	58.39472663823187	19.271035284994184	43.466459868165956	67.429236138038	40.558355951919346	27.956572314850717	18.030244280728965	34.044203179526946	58.86002326483133	9.422256688639006	53.12136487010469	59.13144629701434	19.154711128344317	39.395114385420705	72.89647150058161	17.913920124079098	32.37689026754556	16.47925552539744	45.52151996898022	10.197751066304768	17.836370686312524	24.62194649088794	30.050407134548273	57.6580069794494	45.71539356339667	29.391236913532374	77.04536642109345	4.536642109344707	42.923613803799924	73.71074059713067	46.80108569212873	8.76308646762311	40.28693291973633	10.624272974020938	26.67700659170221	58.04575416828228	70.72508724311749	74.56378441256301
44	COc1c(C)cc(C[C@H]([NH3+])C(=O)[O-])cc1O	225.24399999999997	-1.3878799999999982	4	2	4.0	0.6590195673582183	1	97.23	0.026936352998018265	0.2629385769367218	0.7249687910079956	0.01339151719585061	0.010532018000958487	0.2488458663225174	0.0032258349237963557	0.17051796093583108	0.004469757928745821	0.4972704589366913	0.009612580388784408	0.033562831953167914	0.00012752390866808128	0.07894586734473705	0.9590669631958008	0.0015207439166260884	0.008712992304936051	0.02252085767686367	0.0022514732670970263	0.009941938146948815	0.03890033457428217	0.003362142271362245	0.2437773548066616	0.003992524556815624	0.008258801698684693	0.00046725604042876514	0.0033617668668739498	0.0004206468118354678	0.0009465761482715607	0.45408283472061156	0.005548707535490393	-5.315768056606489	63.83358177870521	7.938728752213353	-24.343496027659356	-12.295481899698785	1.7124163719585728	-1.848028838296371	61.83929265429357	-1.6345130109353374	-1.6140291933468078	21.55874369910818	13.105854982551376	46.47150058162078	60.85692128732067	63.80379992245056	68.3986041101202	54.80806514152772	65.60682435052345	10.77937184955409	16.362931368747574	39.78286157425359	36.64210934470725	16.86700271423032	71.19038386971694	17.952694842962387	62.27219852656068	16.789453276463746	50.87243117487398	32.06669251647926	14.191547111283443	0.6979449398991857	17.215975184179914	31.562621170996508	14.03644823575029	22.295463357890654	49.16634354400931	22.644435827840248	36.06048856145793	18.14656843737883	43.54400930593253	23.226056611089568	13.377278014734394	7.793718495540907	15.858860023264832	23.730127956572314	7.638619620007755	12.330360604885614	53.23768902675455	5.157037611477317	30.903450949980613	72.9352462194649	38.154323381155486	5.738658394726638	25.63008918185343	10.663047692904225	6.087630864676231	33.11360992632803	74.83520744474602	24.19542458317177
45	C1=Cc2ccccc2CN1	131.17799999999997	1.7605	1	1	4.0	0.5653737098715342	0	12.03	0.5756859719753266	0.9906555652618408	0.8975528120994568	0.8699566483497619	0.3845105767250061	0.12880355790257453	0.008003509091213345	0.430210542678833	0.44955683350563047	0.23120227754116057	0.13700331151485443	0.047918114066123965	0.025661318190395833	0.3547273248434067	0.9999853372573853	0.002597190928645432	0.01401114445179701	0.2969298154115677	0.005863342247903347	0.0026697850320488215	0.05990519672632218	0.0010035961677203886	0.9317508816719056	0.020935549098066986	0.03156915530562401	0.0022364070056937633	0.016176438378170132	0.010418142401613295	0.003128262524842285	0.8841782927513122	0.17943494617938996	-4.548038060203699	43.136278034683144	22.117365995501274	-18.161091210248376	-6.584315728336415	2.4694067719238695	1.4361785186400913	61.78859444101503	-1.4411831099440364	0.6264368899512187	6.591702210158976	41.87669639395114	6.649864288483908	36.68088406359054	63.80379992245056	56.494765412950755	22.489336952307095	6.417215975184179	86.85537029856533	91.93485847227608	72.43117487398216	94.02869329197362	77.66576192322606	44.43582784024816	27.530050407134546	82.3962776269872	84.41256300891818	26.67700659170221	59.67429236138038	19.5424583171772	23.03218301667313	43.93175649476541	95.69600620395502	20.2016285381931	33.69523070957735	87.01046917409849	32.45443970531213	13.416052733617681	32.919736331911594	25.86273749515316	74.02093834819698	32.221791392012406	22.1403644823575	33.927879022877086	53.586661496704146	33.81155486622722	23.03218301667313	92.01240791004265	40.24815820085304	77.16169057774331	56.30089181853431	55.13765025203567	9.732454439705311	78.86777820860799	45.5990694067468	49.515316013958895	33.07483520744474	77.16169057774331	42.14811942613416
46	O=C1C=C[C@@H]([C@@H](F)C(=O)[O-])O1	159.09199999999998	-1.4440000000000002	4	0	4.0	0.46240741592235085	2	66.43	0.405140782892704	0.9779009342193603	0.8546500682830811	0.0012244710116647184	0.013362105377018452	0.12487248927354813	0.0034605924272909762	0.015285911271348596	0.005233252514153719	0.12828026860952377	0.00038197222238522954	0.21079514920711517	0.0794871598482132	0.8708025932312011	0.9724124908447266	0.011697838641703128	0.013546864641830325	0.00023674588883295655	0.0006903148780111224	0.0016382877831347287	0.06506998762488365	0.0034675083821639418	0.27260031588375566	0.009973453963175416	0.20671073272824286	0.005013024437357671	0.0029214019887149334	0.0002207578712841496	0.020168835553340612	0.7745029330253601	0.0018485697568394245	-4.735979135802289	-10.260931030492918	-7.190987369365056	-29.034569150779788	-7.796575549306584	2.896682487340804	-2.045457809369684	60.50287275871098	-0.2402164274934587	2.782322451783773	10.934470725087243	12.640558355951919	46.47150058162078	11.768127181077936	63.80379992245056	42.419542458317174	68.86390073671966	43.796044978673905	76.65761923226056	84.87785963551764	61.49670414889492	12.679333074835206	19.852656068243505	43.039937960449784	18.92206281504459	9.538580845288871	17.991469561845676	14.269096549050019	13.765025203567273	59.984490112446686	46.06436603334626	78.20860798759209	34.044203179526946	52.50096936797208	32.53198914307871	2.9468786351298952	12.989530825901511	8.685537029856533	36.02171384257464	44.00930593253199	24.389298177588213	22.877084141139974	62.23342380767739	45.52151996898022	21.79139201240791	4.8856145792943	49.12756882512602	81.19426134160527	1.8999612252811167	65.41295075610702	9.693679720822024	19.193485847227606	3.8386971694455214	68.28227995347034	73.47809228383095	4.808065141527724	32.02791779759597	90.65529274912757	59.2865451725475
47	O=C([O-])c1c(O)cccc1O	153.11299999999997	-0.5387	4	2	4.0	0.5674099746153521	0	80.59	0.19618758410215378	0.2649013578891754	0.787667191028595	0.02816572170704603	0.005880994629114867	0.1189824528992176	0.04867896242067218	0.040475919097661975	0.009268938563764095	0.07867018431425095	0.0019037412363104521	0.21132031306624413	0.038940319698303937	0.5473953485488892	0.9900276184082031	0.003494446584954858	0.018063986860215663	0.04072829224169254	0.0007910628279205412	0.005238776293117553	0.028838744014501573	0.0019324962835526095	0.0315055912360549	0.007159912865608931	0.02215297631919384	0.0015582953579723834	0.0074470221996307375	0.0074180101975798605	0.0026969077298417687	0.5256344616413117	0.003470749082043767	-5.1504028630103615	23.237434858138535	1.2196982268228544	-10.442431075000608	-11.215465672739123	1.9131558344567572	-0.7402696103574465	73.49734678087366	-1.8834549767861777	4.635565367331519	10.081426909654905	18.37921675067856	46.47150058162078	60.85692128732067	63.80379992245056	56.649864288483904	22.489336952307095	54.36215587436991	51.337727801473434	16.47925552539744	48.778596355176425	45.288871655680495	11.012020162853819	41.682822799534705	53.509112058937575	29.003489724699495	24.156649864288482	6.475378053509112	21.287320666925165	60.100814269096546	31.446297014346644	56.57231485071733	41.837921675067854	25.47499030632028	41.60527336176813	57.77433113609926	13.920124079100425	22.954633578906552	11.554866227219852	34.47072508724312	6.165180302442807	19.426134160527337	17.836370686312524	29.27491275688251	38.65839472663823	30.399379604497867	21.636293136874755	60.44978673904614	3.295851105079488	39.58898797983714	35.98293912369135	29.9728576967817	18.8832880961613	34.121752617293524	16.86700271423032	15.626211709965101	47.731678945327644	71.11283443195036	72.43117487398216
48	Nc1ccccc1C(=O)[O-]	136.13	-0.36770000000000014	3	1	4.0	0.5355504482337935	0	66.15	0.2981720343232155	0.8006983160972595	0.9366628050804138	0.014664231427013874	0.008854889776557684	0.1154099628329277	0.07157149277627468	0.028465861827135085	0.005864596413448453	0.04614756982773542	0.0026975682587362824	0.31791524291038514	0.019531673938035964	0.7888689398765564	0.9989101767539978	0.0026293992195860483	0.025706063583493234	0.11315423175692559	0.0015589433372952045	0.001092167547903955	0.03485666085034609	0.0016443908301880584	0.09670126885175705	0.0057029931107535955	0.007797471340745687	0.0011554238008102402	0.009241683827713131	0.00548446571920067	0.0016158932528924197	0.5133268892765045	0.00478230994194746	-4.782086996479299	19.092807380217344	-0.38200921220267503	-25.150447603518394	-10.919032791499587	1.546917127400552	-1.4294291694815129	46.6140006736937	-1.8871952228215012	-9.811628196026547	7.289647150058162	19.50368359829391	31.17487398216363	36.68088406359054	63.80379992245056	51.72547499030632	22.489336952307095	43.42768514928267	66.34354400930593	55.6804963164017	85.38193098100038	37.533927879022876	15.044590926715781	40.90732842186894	59.519193485847225	21.132221791392013	19.115936409461032	2.093834819697557	23.497479643272584	74.21481194261341	18.456766188445133	70.6863125242342	65.10275300504071	20.395502132609536	52.53974408685537	73.63319115936409	18.844513377278012	6.901899961225281	15.160915083365644	32.14424195424583	13.377278014734394	16.634354400930594	7.32842186894145	25.319891430787127	42.18689414501745	27.374951531601397	16.556804963164016	59.2865451725475	4.575416828227995	62.73749515316014	31.95036835982939	28.30554478480031	5.428460643660333	37.18495540907328	7.173322993408298	9.18960837533928	19.658782473827063	70.99651027530051	1.4346645986816595
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