smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(S(=O)(=O)O[C@H]2[C@H]([C@@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@@H]23)cc1	22057869	FOVFLADZRUACHW-QUSNUVHPSA-N	414.476	2.097	30	30	HEEC	in-vitro
C#CCOC(=O)NC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O	616581218	SUBBTJIFFMPNNY-IBGZPJMESA-N	408.410	2.338	30	30	HEEC	
CCCCCCc1cc([B-]23OC(=O)C[N+]2(C)CC(=O)O3)sc1Br	2265385735	LUTGFBKAKLMBHD-UHFFFAOYSA-N	402.119	2.340	30	30	HEEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]3OC(C)(C)O[C@@H]23)cc1	15205431	CTGSZKNLORWSMQ-FIDHJVLJSA-N	414.476	2.097	30	30	HEEC	
COC(=O)c1ccc2c(c1)N(C)S(=O)(=O)/C(=C\Nc1ccc(OC)cc1)C2=O	1038445	DCBSNSPFVVMXDQ-BOPFTXTBSA-N	402.428	2.398	30	30	HEEC	
N#Cc1c(Cl)cccc1Oc1ccc(S(=O)(=O)NCCN2CCNC2=O)cc1	1030407	HPARULYFNZPZCX-UHFFFAOYSA-N	420.878	2.307	30	30	HEEC	
CCCCCCCCCCCC(=O)NCCOC(=O)[C@H](CC(=O)O)S(=O)(=O)O	66079006	YLOYZOWOIITCGD-HNNXBMFYSA-N	423.528	2.298	30	30	HEEC	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	253497981	VYDRQXWBVHHFMM-QCDJHYIZSA-N	418.530	2.454	30	30	HEEC	
O=S(=O)(/N=C(\NNC(=S)Nc1cccc(F)c1)N1CCCC1)c1ccccc1	13464538	UUEHGAUOLVFCAL-UHFFFAOYSA-N	421.523	2.457	30	30	HEEC	
CC(C)n1cc(/C(N)=N/OC(=O)c2cccs2)c(=O)n(Cc2ccccc2)c1=O	4362498	GMDJDFLNOMSMDP-UHFFFAOYSA-N	412.471	2.178	30	30	HEEC	
O=C1C=CC=CC1=CNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12	2265369651	YWRFBXPQBUKIHP-UHFFFAOYSA-N	423.424	2.030	30	30	HEEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OC(C)(C)O[C@@H]23)cc1	106046545	CTGSZKNLORWSMQ-SMLCLMEVSA-N	414.476	2.097	30	30	HEEC	
CCOC(=O)c1ccc(NN=C(C(=O)OC)S(=O)(=O)c2ccccc2F)cc1	1080680522	SBPAHESYJAEANK-UHFFFAOYSA-N	408.407	2.375	30	30	HEEC	
CCCCCCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	100069800	BAQZGMGRUAWPCJ-MXEMCNAFSA-N	419.603	2.020	30	30	HEEC	
CN(CCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111413819	BRBCKWCOTRPYGH-UHFFFAOYSA-N	407.201	2.301	30	30	HEEC	
Cc1ccc(S(=O)(=O)O[C@H]2[C@H]([C@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@H]23)cc1	575228708	FOVFLADZRUACHW-DRRXZNNHSA-N	414.476	2.097	30	30	HEEC	
CS(=O)(=O)OC[C@@H]1CO[C@@](Cn2ccnc2)(c2ccc(Cl)cc2Cl)O1	15042480	RSLKNHRJTOZPGF-SWLSCSKDSA-N	407.275	2.435	30	30	HEEC	
CON=Cc1ccc(N2CCN(S(=O)(=O)c3ccccc3)CC2)c([N+](=O)[O-])c1	254385069	FGJGZBOMUVWGND-UHFFFAOYSA-N	404.448	2.086	30	30	HEEC	
CCOC(=O)C(=CNc1nc(-c2cc(C#N)c(=O)[nH]c2C)cs1)C(=O)OCC	4300714	PBHMADSRPYZDLC-UHFFFAOYSA-N	402.432	2.101	30	30	HEEC	
CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)ON2C(=O)CCC2=O)C(C)C)cs1	100219048	CQSQKSMGPBDRME-HNNXBMFYSA-N	410.496	2.040	30	30	HEEC	
C=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	87492964	XPNQNMXIMFZLNP-XNBWIAOKSA-N	400.471	2.438	30	30	HEEC	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C	253497980	VYDRQXWBVHHFMM-OJBQTEIBSA-N	418.530	2.454	30	30	HEEC	
O=C1CN(c2ccc(OC(F)(F)F)cc2)C(=O)CN1/N=C/c1ccc([N+](=O)[O-])o1	12368703	PQCJSZMMUSOXBL-IFRROFPPSA-N	412.280	2.296	30	30	HEEC	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	66348742	ZOCUOMKMBMEYQV-HTVUKHQJSA-N	420.477	2.221	30	30	HEEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@H]3OC(C)(C)O[C@@H]23)cc1	106046551	CTGSZKNLORWSMQ-QUSNUVHPSA-N	414.476	2.097	30	30	HEEC	
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	5161248	CYMBAKFTWRNHPS-APRQOCPKSA-N	420.477	2.076	30	30	HEEC	
CS(=O)(=O)N1CCN([C@@]2(C#N)CCN3CCc4c(oc5ccccc45)[C@H]3C2)C1=O	1774020924	KNOLERMDKAPVJS-UZLBHIALSA-N	414.487	2.085	30	30	HEEC	
COC(=O)c1cc([N+](=O)[O-])c(Oc2ccccc2)c(S(=O)(=O)/N=C/N(C)C)c1	31361450	YPJZKQJKYXBDDW-WOJGMQOQSA-N	407.404	2.452	30	30	HEEC	
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	100096002	OZVSZAQHQAHZNC-NPDDRXJXSA-N	420.587	2.447	30	30	HEEC	
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)OCC)CC2)nc1C(F)(F)F	20230482	KUNJFBVMGQZOOY-UHFFFAOYSA-N	400.357	2.427	30	30	HEEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H]3OC(C)(C)O[C@H]3[C@@H]3OC(C)(C)O[C@@H]23)cc1	138812059	CTGSZKNLORWSMQ-ZOFXXKQRSA-N	414.476	2.097	30	30	HEEC	
CCOC(=O)/C(=N\OC)c1csc(NC(=O)c2nn(-c3ccccc3)nc2C)n1	12339351	LOKAEHXQLZIFAD-HAHDFKILSA-N	414.447	2.198	30	30	HEEC	
CCCCCCCCCCCC(=O)NCCOC(=O)[C@@H](CC(=O)O)S(=O)(=O)O	66079003	YLOYZOWOIITCGD-OAHLLOKOSA-N	423.528	2.298	30	30	HEEC	
Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(C#N)cc3)cc2)no1	8618137	DYSCIQKRKCBUFB-UHFFFAOYSA-N	418.456	2.456	30	30	HEEC	
CCCCCC[C@H](C)/C=C(C)/C=C/C(=O)N[C@@H]1C[C@]2(O[C@@H]1O)[C@H]1O[C@H]1C(=O)[C@H]1O[C@H]12	105568347	JHTWWPWUODMKEO-YELPDEDJSA-N	419.518	2.175	30	30	HEEC	
CN1CCN(c2ccc(C(=O)NCc3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1	35818201	IRWDVLZZYSYUAI-UHFFFAOYSA-N	421.549	2.488	30	30	HEEC	
O=CCCc1c(CCC=O)c(CCC=O)c(CCC=O)c(CCC=O)c1CCC=O	604970869	UCFAJCSGRKUOON-UHFFFAOYSA-N	414.498	2.476	30	30	HEEC	
N#Cc1cccc(C#N)c1Oc1ccc(S(=O)(=O)N2CCC(C(N)=O)CC2)cc1	1035311	YDIXEQGVTHDVHP-UHFFFAOYSA-N	410.455	2.108	30	30	HEEC	
Cc1ccc(S(=O)(=O)O[C@H]2[C@H]([C@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@@H]23)cc1	65740444	FOVFLADZRUACHW-JSRQGNBESA-N	414.476	2.097	30	30	HEEC	in-vitro
CS(=O)(=O)O[C@@H]1[C@@H]([C@H]2COC3(CCCCC3)O2)O[C@@H]2OC3(CCCCC3)O[C@@H]21	81126261	REPDTBPBSNSDHH-WRQOLXDDSA-N	418.508	2.208	30	30	HEEC	
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@@H]2[C@@H]3CC[C@@H]4CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@]21C	253497979	VYDRQXWBVHHFMM-CZQJGHQWSA-N	418.530	2.454	30	30	HEEC	
CSc1nc(N/C=C2\C(=O)c3sccc3N(C)S2(=O)=O)nc(C2CC2)n1	13466183	BCCGVYBNMNKWMC-JXMROGBWSA-N	409.518	2.448	30	30	HEEC	
Cc1ccc(S(=O)(=O)O[C@H]2[C@H]([C@@H]3COC(C)(C)O3)O[C@@H]3OC(C)(C)O[C@H]23)cc1	12671106	FOVFLADZRUACHW-SMLCLMEVSA-N	414.476	2.097	30	30	HEEC	
CN(C)S(=O)(=O)c1ccc(NC=Cc2nccc3c2cnc2c(C#N)cnn23)cc1	2265278828	ZDODALWSDWAWDY-UHFFFAOYSA-N	419.470	2.482	30	30	HEEC	
Cc1c(C(=O)O/N=C(\N)c2ccc(OS(=O)(=O)N(C)C)cc2)oc2ccccc12	4336075	KDHSYLSJRZECHJ-UHFFFAOYSA-N	417.443	2.404	30	30	HEEC	
CON=Cc1ccc(N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)c([N+](=O)[O-])c1	254843734	LSQOOZLDXMHVHS-UHFFFAOYSA-N	418.475	2.394	30	30	HEEC	
C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1	34650747	XPNQNMXIMFZLNP-ZQGJOIPISA-N	400.471	2.438	30	30	HEEC	
CC(C)(C)S(=O)(=O)C/C(N)=N/OS(=O)(=O)c1ccc(Cl)c(Cl)c1	4344866	PXRGVQMZPLUONO-UHFFFAOYSA-N	403.309	2.184	30	30	HEEC	
CSc1nc(N/C=C2/C(=O)c3ccccc3N(C)S2(=O)=O)nc(C2CC2)n1	1037510	PIGKLTCNVCQCDG-LCYFTJDESA-N	403.489	2.387	30	30	HEEC	
Cc1ccc(S(=O)(=O)OCC#CC#CCOS(=O)(=O)c2ccc(C)cc2)cc1	2010603	DXMVSZQXZAMXJA-UHFFFAOYSA-N	418.492	2.421	30	30	HEEC	
CC(=O)O/N=C(\N)c1ccc(N2CCN(c3ncccc3C(F)(F)F)CC2)nc1	19924678	TWGQULCZSBXUNI-UHFFFAOYSA-N	408.384	2.005	30	30	HEEC