smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCCCCCCCCC1=[N+](C[C@@H](O)CS(=O)(=O)O)CCN1CCO	111409378	UYSSRRBVNUMQSN-GOSISDBHSA-O	407.597	1.875	30	30	HDEC	
COc1cc2c(cc1OC)S(=O)(=O)O[C@H](C(=O)N[C@@H](C)CC(C)(C)N(C)C)C2	2019918	CXGGLKVQGDLNGH-LRDDRELGSA-N	414.524	1.569	30	30	HDEC	in-man
CCOC(=O)NC(=O)C(=CNc1ccc(I)cn1)C(C)=O	2265278880	NKSKZUDKZMSIDG-UHFFFAOYSA-N	403.176	1.844	30	30	HDEC	
CC(/C=C/C(=O)C1=C(O)CNC1=O)=C\[C@H](C)[C@@H]1O[C@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@H]1C	604974008	XIKVHCYXGBLCIQ-FUAZHPFFSA-N	417.458	1.513	30	30	HDEC	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@]12CO2	31302371	YWQOKOBRSAAKTG-SUZJGXHKSA-N	408.447	1.696	30	30	HDEC	
O=C[C@H](NC(=O)OCc1ccccc1)[C@@H](O)[C@@H]1O[C@@H](c2ccccc2)OC[C@H]1O	604935092	QDOLOAUAZNTDQE-UTBUEMAESA-N	401.415	1.316	30	30	HDEC	
COc1cc2c(cc1OC)S(=O)(=O)O[C@@H](C(=O)N[C@@H](C)CC(C)(C)N(C)C)C2	2019916	CXGGLKVQGDLNGH-BLLLJJGKSA-N	414.524	1.569	30	30	HDEC	in-man
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@H]1CCNC1=O	72178593	QYENXTYKACLCGO-SQNIBIBYSA-N	403.479	1.537	30	30	HDEC	
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O/N=C(\N)CS(=O)(=O)c1ccccc1	8626687	VYJKRTVLEIOJSE-UHFFFAOYSA-N	413.433	1.355	30	30	HDEC	
C=C1C(=O)[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(COC(C)=O)[C@H](CCC(C)(C)[C@H]1CO)OC3=O	4214245	OCELUFZNLBUKGF-MVVUPFSZSA-N	406.475	1.402	30	30	HDEC	
O=S(=O)(/N=C(\NNC(=S)NCc1ccco1)N1CCCC1)c1ccccc1	18188319	DFGGOYMHRWHVSH-UHFFFAOYSA-N	407.521	1.589	30	30	HDEC	
N#Cc1ccc(OC[C@@H](O)COc2cccc3c2C(=O)C[C@@H](c2nn[nH]n2)O3)cc1	223532420	QYDSIZRSMBRGCK-ACJLOTCBSA-N	407.386	1.597	30	30	HDEC	
C=C(C)C(=O)OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COP(=O)(O)O	5158180	CIRQJCCJCRSUAH-UHFFFAOYSA-N	420.351	1.440	30	30	HDEC	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@]1(COC3=O)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1CO	14763653	PFPNLISKAPWUFU-TURJNOCPSA-N	406.475	1.402	30	30	HDEC	
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCC(=O)O)cc1	725239964	OSOFBOGNBYCGKC-UHFFFAOYSA-N	420.480	1.241	30	30	HDEC	
CN1C(=O)/C(=C\Nc2c(Cl)cccc2Cl)C(=O)c2c1n(C)c(=O)n(C)c2=O	100221106	GFIPUCBTGVMASL-FPLPWBNLSA-N	409.229	1.546	30	30	HDEC	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	96030492	UXZCDTDGPVVXFM-NKTDVIACSA-N	420.502	1.323	30	30	HDEC	
N#CCCN1CCCN(CCC#N)CCN(CCC#N)CCCN(CCC#N)CC1	95628194	QZNUDSSYXIZLKI-UHFFFAOYSA-N	412.586	1.643	30	30	HDEC	
N#Cc1ccc(OC[C@@H](O)COc2cccc3c2C(=O)C[C@H](c2nn[nH]n2)O3)cc1	223532285	QYDSIZRSMBRGCK-FZKQIMNGSA-N	407.386	1.597	30	30	HDEC	
CC(C)CN(/C=N/c1nc(=O)[nH]c2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1)CC(C)C	101164909	IACKLMZRCQEVJD-YLZNRCHRSA-N	406.487	1.034	30	30	HDEC	
CN1C(=O)/C(=C\Nc2cccc(Cl)c2Cl)C(=O)c2c1n(C)c(=O)n(C)c2=O	100221102	YXTUDRHZDXVSBC-FPLPWBNLSA-N	409.229	1.546	30	30	HDEC	
COc1cc2c(cc1OC)S(=O)(=O)O[C@H](C(=O)N[C@H](C)CC(C)(C)N(C)C)C2	2019919	CXGGLKVQGDLNGH-WBMJQRKESA-N	414.524	1.569	30	30	HDEC	in-man
CC(/C=C/C(=O)C1=C(O)CNC1=O)=C\[C@H](C)[C@@H]1O[C@]2(C)O[C@@H](C(=O)[C@@H]3O[C@]32C)[C@@H]1C	604974010	XIKVHCYXGBLCIQ-LJKKYXPVSA-N	417.458	1.513	30	30	HDEC	
COC1=C(C)C(=O)c2c(cc(OC)c(CSC[C@H](NC(C)=O)C(=O)O)c2O)C1=O	2013687	DGYGIAQKHJSFNM-LBPRGKRZSA-N	423.443	1.523	30	30	HDEC	biogenic,in-vitro
C=CC(=O)N1CC[C@@H](n2nc(C#Cc3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1	223624392	KEIPNCCJPRMIAX-OAHLLOKOSA-N	418.457	1.785	30	30	HDEC	
Cn1cc(/C(N)=N/OC(=O)c2ccc(Cl)cc2)c(=O)n(Cc2ccccc2)c1=O	4362467	AKLAXASVCAZTHL-UHFFFAOYSA-N	412.833	1.726	30	30	HDEC	
N#Cc1ccc(OC[C@H](O)COc2cccc3c2C(=O)C[C@H](c2nn[nH]n2)O3)cc1	223532353	QYDSIZRSMBRGCK-SCLBCKFNSA-N	407.386	1.597	30	30	HDEC	
CCOC(=O)[C@H](C)N1C(=O)/C(=N\NC(N)=S)c2cc(C(=O)c3ccccc3)ccc21	536554725	ZSVYVRAGSQELOW-WIDXYARISA-N	424.482	1.753	30	30	HDEC	
N/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1	13464715	ZVLBHQMOOKKWMQ-UHFFFAOYSA-N	423.878	1.838	30	30	HDEC	
CC(/C=C/C(=O)C1=C(O)CNC1=O)=C\[C@H](C)[C@@H]1O[C@]2(C)O[C@@H](C(=O)[C@@H]3O[C@]32C)[C@H]1C	604974009	XIKVHCYXGBLCIQ-KWWHWTBVSA-N	417.458	1.513	30	30	HDEC	
CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O	72178592	QYENXTYKACLCGO-BZSNNMDCSA-N	403.479	1.537	30	30	HDEC	
N#Cc1cccc(NC(=O)CN2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)c1	35613159	RWBUHXRZPURYTF-HXUWFJFHSA-N	406.442	1.481	30	30	HDEC	
CCOC(=O)c1cnc(NNS(=O)(=O)c2ccc(C#N)cc2)nc1C(F)(F)F	1027311	MEGXIQHKGUIVTN-UHFFFAOYSA-N	415.353	1.849	30	30	HDEC	
CSc1nc(N/C=C2/C(=O)c3ccccc3N(C)S2(=O)=O)nc(N(C)C)n1	5984913	VJQKOFFUPDAMFV-XFXZXTDPSA-N	406.493	1.575	30	30	HDEC	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@H](O)C4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	96030491	UXZCDTDGPVVXFM-CHMZXPACSA-N	420.502	1.323	30	30	HDEC	
CN1C(=O)/C(=C\Nc2cc(Cl)cc(Cl)c2)C(=O)c2c1n(C)c(=O)n(C)c2=O	100293035	BTRNNVYQQHNZHB-XFFZJAGNSA-N	409.229	1.546	30	30	HDEC	
C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(COC(C)=O)=C/[C@H](OC(=O)[C@@](C)(O)CO)[C@@H]12	2265383488	SQQDHMIYFXZFNM-NJVGNTNOSA-N	408.447	1.359	30	30	HDEC	
CCOC(=O)[C@@H](C)N1C(=O)/C(=N\NC(N)=S)c2cc(C(=O)c3ccccc3)ccc21	536554720	ZSVYVRAGSQELOW-CFXPEFFESA-N	424.482	1.753	30	30	HDEC	
C=C(C)C(=O)NC(CCCC(NC(=O)C(=C)C)NC(=O)C(=C)C)NC(=O)C(=C)C	5158153	HZCZYBXRDUQHHO-UHFFFAOYSA-N	404.511	1.578	30	30	HDEC	
CC(C)(C)OC(=O)Cn1nnn(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)c1=O	2265385652	XPZCXZPJOIMCRH-UHFFFAOYSA-N	402.260	1.070	30	30	HDEC	
N#Cc1cccc(NC(=O)CN2CCN(C(=O)[C@@H]3COc4ccccc4O3)CC2)c1	35613161	RWBUHXRZPURYTF-FQEVSTJZSA-N	406.442	1.481	30	30	HDEC	
C=C(C)C(=O)OCCc1nc(CCOC(=O)C(=C)C)nc(CCOC(=O)C(=C)C)n1	5158226	AGEXUCKZTAUZJM-UHFFFAOYSA-N	417.462	1.857	30	30	HDEC	
Cn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C/NCc1ccccc1)C(=O)N2c1ccccc1	100293013	FCFNXQMLOKIMBX-VKAVYKQESA-N	416.437	1.619	30	30	HDEC	
CC(=O)OC[C@]12CCC(C)=C[C@H]1O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@]2(C)[C@@]12CO2	31302366	YWQOKOBRSAAKTG-PUWMBYMRSA-N	408.447	1.696	30	30	HDEC	
CCOC(=O)c1cc(C#N)c(N2CCN(S(C)(=O)=O)CC2)nc1C(F)(F)F	20230320	QNMPNDXJQCFMLR-UHFFFAOYSA-N	406.386	1.230	30	30	HDEC	
CCCCCCCCCCCC1=[N+](C[C@H](O)CS(=O)(=O)O)CCN1CCO	111409375	UYSSRRBVNUMQSN-SFHVURJKSA-O	407.597	1.875	30	30	HDEC	
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	22116569	WXURHACBFYSXBI-QODHSQIYSA-N	410.457	1.844	30	30	HDEC	in-vitro
CC(C)(C)S(=O)(=O)C/C(N)=N/OS(=O)(=O)c1ccccc1C(F)(F)F	4344867	SUNIOMRRIDETHI-UHFFFAOYSA-N	402.416	1.896	30	30	HDEC	
COc1cc2c(cc1OC)S(=O)(=O)O[C@@H](C(=O)N[C@H](C)CC(C)(C)N(C)C)C2	2019917	CXGGLKVQGDLNGH-MLGOLLRUSA-N	414.524	1.569	30	30	HDEC	in-man
O=C[C@H](NC(=O)OCc1ccccc1)[C@@H](O)[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O	604935091	QDOLOAUAZNTDQE-OMQSBVIBSA-N	401.415	1.316	30	30	HDEC	
CC#CCn1c(OCC)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C	473247753	HAGSIEOHWJJRAJ-UHFFFAOYSA-N	418.457	1.619	30	30	HDEC	
Cc1ccc(C)c(C(=O)N2CCN(c3c(COS(C)(=O)=O)c(C)nn3C)CC2)c1	725712205	DLIUDCLNPLOBQP-UHFFFAOYSA-N	420.535	1.784	30	30	HDEC	
CN1C(=O)/C(=C\Nc2ccc(Cl)c(Cl)c2)C(=O)c2c1n(C)c(=O)n(C)c2=O	100293033	DQCPALVOTPRTDX-CLFYSBASSA-N	409.229	1.546	30	30	HDEC	
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C=CC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	96030533	HOYYRILTTRZHTJ-NPKLGYRUSA-N	400.471	1.904	30	30	HDEC	in-vitro
O=C1C=Cc2cc(S(=O)(=O)O)ccc2C1=NNc1ccc(S(=O)(=O)O)cc1	606508621	BRRCTYIIDDWBOG-UHFFFAOYSA-N	408.413	1.592	30	30	HDEC	
CC#CCn1c(N(C)C)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C	221000970	ZKRHXTRPKXIHKJ-UHFFFAOYSA-N	417.473	1.286	30	30	HDEC	in-vitro
C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(COC(C)=O)=C/[C@H](OC(=O)[C@@](C)(O)CO)[C@H]12	2265383486	SQQDHMIYFXZFNM-JHKNFGNWSA-N	408.447	1.359	30	30	HDEC	
C/C(=N\Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1)c1ccncc1	4334994	LBVBAUHFALALIX-ZVHZXABRSA-N	403.446	1.713	30	30	HDEC	
CC(/C=C/C(=O)C1=C(O)CNC1=O)=C\[C@H](C)[C@@H]1O[C@]2(C)O[C@@H](C(=O)[C@@H]3O[C@@]32C)[C@@H]1C	604974011	XIKVHCYXGBLCIQ-MDQXEOKLSA-N	417.458	1.513	30	30	HDEC	
COC1=CC(=O)c2c(cc(OC)c(CSC[C@H](NC(C)=O)C(=O)O)c2O)C1=O	2013688	PBMJDDQAEYEYKK-NSHDSACASA-N	409.416	1.133	30	30	HDEC	biogenic,in-vitro
CC(=NNC(=N)N)c1ccc(NC(=O)Nc2ccc(C(C)=NNC(=N)N)cc2)cc1	263597711	HCAQGQIHBFVVIX-UHFFFAOYSA-N	408.470	1.745	30	30	HDEC	
C=C1C(=O)O[C@@H]2C/C(C)=C/CC/C(COC(C)=O)=C/[C@H](OC(=O)[C@](C)(O)CO)[C@H]12	195813177	SQQDHMIYFXZFNM-HMKLDCDMSA-N	408.447	1.359	30	30	HDEC	
N#Cc1ccc(OC[C@H](O)COc2cccc3c2C(=O)C[C@@H](c2nn[nH]n2)O3)cc1	223532478	QYDSIZRSMBRGCK-UGSOOPFHSA-N	407.386	1.597	30	30	HDEC