smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(COc1ccc(Cl)c(Cl)c1)Nc1ccc[n+](Cc2ccc(S(=O)(=O)F)cc2Cl)c1	104170721	UBBCVYANSZIKLM-UHFFFAOYSA-O	504.774	4.658	70	40	KJIB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NC[C@@H]3C[C@H]4C=C[C@@H]3C4)c(=O)cc1[C@@H](NC(C)=O)CC2	217583107	JXUCBKUMVAOMPL-DXQCCWNBSA-N	621.800	4.725	70	40	KJIB	
N#CC(C(=O)N[C@H](Cl)C(Cl)(Cl)Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1	98047022	RXIRRIUQEYFJEV-QFIPXVFZSA-N	510.188	4.728	70	40	KJIB	
N#CC(C(=O)N[C@@H](Cl)C(Cl)(Cl)Cl)=P(c1ccccc1)(c1ccccc1)c1ccccc1	98047023	RXIRRIUQEYFJEV-JOCHJYFZSA-N	510.188	4.728	70	40	KJIB	
O=S(=O)(Cl)C(F)(F)C(F)(F)O[C@](F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)F	1772820890	OYZSXVXSWGLCKX-PVQJCKRUSA-N	500.563	4.750	70	40	KJIB	
CCOC(=O)C(/N=N/c1ccc([N+](=O)[O-])cc1)=P(N=S(C)(C)=O)(c1ccccc1)c1ccccc1	100820280	ISZOHZKOGFUKFX-OCEACIFDSA-N	512.528	4.683	70	40	KJIB	
CCC12C(c3ccccc3)=C(c3ccccc3)C([C@H]3C(=O)N(C(C)C)C(=O)[C@H]31)[C@H]1C(=O)N(C(C)C)C(=O)[C@H]12	217675374	SLERGHQRBOATAD-LPARHQCQSA-N	510.634	4.656	70	40	KJIB	
O=C(COc1ccc(Cl)c(Cl)c1)Nc1ccc[n+](Cc2ccc(Cl)c(S(=O)(=O)F)c2)c1	104170739	XHENKLHPDQIRDE-UHFFFAOYSA-O	504.774	4.658	70	40	KJIB	
C[C@H]1c2c(cc(OC(=O)c3cccc(S(=O)(=O)F)c3)nc2OC(=O)c2cccc(S(=O)(=O)F)c2)C(=O)N1Cc1ccccc1	150395532	YWUCQPWIHAQMAB-KRWDZBQOSA-N	642.614	4.553	70	40	KJIB	
Nc1nc(N)c(-c2ccc(Cl)cc2)c(COc2ccc(NC(=O)Nc3cccc(S(=O)(=O)F)c3)cc2)n1	104095612	VZKZDTWOCGQGFD-UHFFFAOYSA-N	542.980	4.843	70	40	KJIB	
COc1ccc(C(=O)Nc2cc(C(=O)NCc3ccccc3)ccc2N2C[C@@H]3C[C@H](C2)c2cccc(=O)n2C3)cc1	217567643	YZLPFQJUCZGKHK-JYFHCDHNSA-N	548.643	4.663	70	40	KJIB	
CN1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccc(Cl)c(Cl)c3)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1	216799170	BWWQZFOMVCEQMQ-UHFFFAOYSA-N	609.963	4.864	70	40	KJIB	
O=C(COC(=O)COC(=O)c1ccccc1OC(=O)CCCCCBr)OCCOC(=O)COC(=O)COC(=O)c1ccccc1OC(=O)CCCCCCBr	166526493	RFHNQERQCKWBHZ-UHFFFAOYSA-N	902.535	4.985	70	40	KJIB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NC[C@@H]3C[C@@H]4C=C[C@@H]3C4)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	217584184	NKQWJACPTYVNIQ-SEHVSUQUSA-N	589.733	4.628	70	40	KJIB	
C[C@@H]1c2c(cc(OC(=O)c3cccc(S(=O)(=O)F)c3)nc2OC(=O)c2cccc(S(=O)(=O)F)c2)C(=O)N1Cc1ccccc1	150395528	YWUCQPWIHAQMAB-QGZVFWFLSA-N	642.614	4.553	70	40	KJIB	
O=S(=O)(Oc1c(Br)c(OS(=O)(=O)C(F)(F)F)c(Br)c(OS(=O)(=O)C(F)(F)F)c1Br)C(F)(F)F	226086758	YITUYLWFVKYHIX-UHFFFAOYSA-N	758.985	4.659	70	40	KJIB	
CC[C@]12C(c3ccccc3)=C(c3ccccc3)[C@H]([C@@H]3C(=O)N(C(C)C)C(=O)[C@@H]31)[C@H]1C(=O)N(C(C)C)C(=O)[C@H]12	217675657	SLERGHQRBOATAD-XYTGXMBASA-N	510.634	4.656	70	40	KJIB	
C/C(=N\O)C(C)(C)NCCC(CCNC(=O)CCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)CCNC(C)(C)/C(C)=N/O	72399941	XJGCSBPVQIVKSH-UOPKKFQISA-N	623.664	4.797	70	40	KJIB	in-vitro
CC1=C[C@H]([C@H]2CC(=O)N(Cc3ccccc3Cl)C2=O)C[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]12	217417508	QRQWFOADMVZXEL-VKDGWMQASA-N	511.405	4.636	70	40	KJIB	
CCCCNC(=O)C(C(=O)C(F)(F)C(F)(F)F)=P(c1ccccc1)(c1ccccc1)c1ccccc1	68568564	JUHUHGRMENIWQJ-UHFFFAOYSA-N	521.466	4.836	70	40	KJIB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)Cc2ccc(Cl)cc2Cl)cc1	216804865	OUPYAGRFMFJFQZ-UHFFFAOYSA-N	589.545	4.519	70	40	KJIB	
Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCc2ccc(CNC(=O)c3cccc(S(=O)(=O)F)c3)cc2)n1	104101354	NSHHYSBZWCWUFG-UHFFFAOYSA-N	574.465	4.988	70	40	KJIB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@@H](CCSC)C(=O)NC[C@@H]3C[C@@H]4C=C[C@@H]3C4)c(=O)cc1[C@@H](NC(C)=O)CC2	217583174	JXUCBKUMVAOMPL-JRQLPCRDSA-N	621.800	4.725	70	40	KJIB	
Cc1ccc(S(=O)(=O)N(CC(=O)Nc2ccc(C(=O)N3CCN(C)CC3)cc2)Cc2ccc(Cl)c(Cl)c2)cc1	216801647	GAQSTWOZFHVZQL-UHFFFAOYSA-N	589.545	4.519	70	40	KJIB	
CC1=C[C@@H]([C@@H]2CC(=O)N(Cc3ccccc3Cl)C2=O)C[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]12	217417271	QRQWFOADMVZXEL-XUJKJYMVSA-N	511.405	4.636	70	40	KJIB	
Cc1ccc(NC(=O)Nc2cccc(NC(=O)COc3ccc(Cl)cc3C(=O)O)c2)cc1S(=O)(=O)F	104170746	OGULWTGJPBIPFD-UHFFFAOYSA-N	535.937	4.666	70	40	KJIB	
CCOC(=O)CSC1=NC(c2ccccc2)=NC(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1	198045113	HCTKXAUGRLYMMO-UHFFFAOYSA-N	550.620	4.835	70	40	KJIB	
F[Si](c1ccc(Br)cc1)(c1ccc(Br)cc1)c1ccc(Br)cc1	195772846	UVPNAYUZGYCWDH-UHFFFAOYSA-N	515.090	4.911	70	40	KJIB	
O=C(COc1ccc(Cl)c(Cl)c1)Nc1ccc[n+](Cc2c(Cl)cccc2S(=O)(=O)F)c1	104170781	HCZXTSJKTJELJT-UHFFFAOYSA-O	504.774	4.658	70	40	KJIB	
O=C(COc1ccc(Cl)cc1C(=O)O)NCc1ccc(NC(=O)Nc2ccc(S(=O)(=O)F)cc2Cl)cc1	104170772	DZKHIORGZPAWGR-UHFFFAOYSA-N	570.382	4.689	70	40	KJIB	
O=C(C(=O)c1ccccc1)C(I)=P(c1ccccc1)(c1ccccc1)c1ccccc1	102939865	HGSKKCIBOJKBMX-UHFFFAOYSA-N	534.333	4.997	70	40	KJIB	
COc1cc2c(c(OC)c1OC)-c1ccc(NCCCCCC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)c(=O)cc1[C@@H](NC(C)=O)CC2	217583641	IZELNRKLGZDRKP-JDBUMTGOSA-N	670.807	4.643	70	40	KJIB	
CN1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccc(Cl)c(Cl)c3)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1	216807718	WNYDCCXEHMVKRU-UHFFFAOYSA-N	654.414	4.973	70	40	KJIB	
CN1CCN(C(=O)c2ccc(NC(=O)CN(Cc3c(Cl)cccc3Cl)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1	216803579	BPNUEACJGPQYSO-UHFFFAOYSA-N	609.963	4.864	70	40	KJIB	
CN1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3ccc(Cl)cc3Cl)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1	216808118	APAHJLKAKKZJRD-UHFFFAOYSA-N	690.469	4.522	70	40	KJIB	
Nc1nc(N)c(-c2ccc(Cl)cc2)c(COc2cccc(NC(=O)Nc3cccc(S(=O)(=O)F)c3)c2)n1	104093942	GNMYMWJRCYMXLT-UHFFFAOYSA-N	542.980	4.843	70	40	KJIB	
O=S(=O)(Cl)C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)OC(F)(F)C(F)(F)F	1772820891	OYZSXVXSWGLCKX-SFOWXEAESA-N	500.563	4.750	70	40	KJIB	
Nc1nc(N)c(-c2ccc(Cl)c(Cl)c2)c(CCc2ccc(CNC(=O)c3ccc(S(=O)(=O)F)cc3)cc2)n1	104101366	VOGXDZNKCQISIV-UHFFFAOYSA-N	574.465	4.988	70	40	KJIB	
CN1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccc(Cl)cc3Cl)S(=O)(=O)c3ccc(Cl)cc3)cc2)CC1	216805047	LMKDQGLKQOHLPQ-UHFFFAOYSA-N	609.963	4.864	70	40	KJIB	
CCn1c2ccccc2c2cc(NC(=O)[C@H](CCSC)NC(=O)N3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)ccc21	217438780	YMXFPSAOPVBHIN-BKSPAHHJSA-N	557.720	4.865	70	40	KJIB	
CCOC(=O)/C(=N\Nc1ccc(C(C)=O)cc1)C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1	102940079	TWFFQONNNTVKIO-NMSHJFGGSA-N	536.568	4.586	70	40	KJIB	
CN1CCN(C(=O)c2ccc(NC(=O)CN(Cc3ccc(Cl)cc3Cl)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1	216808059	ILQLXDOGMFXRRH-UHFFFAOYSA-N	654.414	4.973	70	40	KJIB	
CC[C@]12C(c3ccccc3)=C(c3ccccc3)[C@H]([C@H]3C(=O)N(C(C)C)C(=O)[C@@H]31)[C@H]1C(=O)N(C(C)C)C(=O)[C@H]12	217675469	SLERGHQRBOATAD-RPAKCSSOSA-N	510.634	4.656	70	40	KJIB	
CN1CCN(S(=O)(=O)c2ccc(NC(=O)CN(Cc3ccc(Cl)c(Cl)c3)S(=O)(=O)c3ccc(Br)cc3)cc2)CC1	216807773	AMIXPOOVOFZNKW-UHFFFAOYSA-N	690.469	4.522	70	40	KJIB	
O=C(COc1ccc(Cl)c(Cl)c1)Nc1ccc[n+](Cc2ccc(Cl)cc2S(=O)(=O)F)c1	104170838	YUCRVRSSJSSAEH-UHFFFAOYSA-O	504.774	4.658	70	40	KJIB	
COc1cc2c(c(OC)c1OC)-c1ccc(N[C@H](C(=O)NC[C@@H]3C[C@H]4C=C[C@@H]3C4)C(C)C)c(=O)cc1[C@@H](NC(C)=O)CC2	217584107	NKQWJACPTYVNIQ-VAUBCIPSSA-N	589.733	4.628	70	40	KJIB	
CC[C@]12C(c3ccccc3)=C(c3ccccc3)[C@H]([C@@H]3C(=O)N(C(C)C)C(=O)[C@H]31)[C@H]1C(=O)N(C(C)C)C(=O)[C@H]12	217675561	SLERGHQRBOATAD-QVJUJVLKSA-N	510.634	4.656	70	40	KJIB	
CCOc1cc(CC2(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccc(Cl)c(Cl)c1	217398752	FISMYCCFHQOSAK-BJKOFHAPSA-N	667.590	4.831	70	40	KJIB	
CC1=C[C@@H]([C@H]2CC(=O)N(Cc3ccccc3Cl)C2=O)C[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]12	217417425	QRQWFOADMVZXEL-FDGPYGQJSA-N	511.405	4.636	70	40	KJIB