smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
NS(=O)(=O)c1cccc2nc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)[nH]c12	586926922	SCIBDPJPWXEKSL-UHFFFAOYSA-N	406.272	2.458	70	1	HEIF	
COc1cc(Cc2nc3cccc(C(N)=O)c3[nH]2)cc(S(=O)(=O)Cl)c1OC	586924345	BTQRBTVYDUGWNC-UHFFFAOYSA-N	409.851	2.197	70	1	HEIF	
Cn1ncc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c1S(=O)(=O)Cl	587896336	OVDOJSLPNJHELZ-UHFFFAOYSA-N	420.705	2.365	70	1	HEIF	
Cc1c(O)ccc2c1[C@](C)(c1ccc(O)c(S(=O)(=O)Cl)c1)N[C@H](C(=O)O)C2	963548426	FRPPQCVRJJWDRU-SGTLLEGYSA-N	411.863	2.196	70	1	HEIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2nc(C#N)c(C#N)nc2[nH]1	586924328	AVKFVVFGEOIYBB-UHFFFAOYSA-N	409.214	2.353	70	1	HEIF	
Cc1nc(N)c2ncn(C3CCN(Cc4ccc(S(=O)(=O)F)cc4)CC3)c2n1	1857640245	NCBOVQFRUVFWEM-UHFFFAOYSA-N	404.471	2.212	70	1	HEIF	
COc1cc2c3c(c1)O[C@@]1(C(=O)Nc4ccc(S(=O)(=O)Cl)cc41)[C@@H](C2)C3=O	587448379	IRGRAXGKJKDRKO-KPZWWZAWSA-N	405.815	2.218	70	1	HEIF	
Cc1c(O)ccc2c1[C@@]1(CCc3ccc(S(=O)(=O)Cl)cc31)N[C@H](C(=O)O)C2	963551567	OEGDSXMOBDCXFF-KXBFYZLASA-N	407.875	2.417	70	1	HEIF	
C[C@@H](/C(O)=N/S(=O)(=O)C1CC1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1	84634479	BOPZPXCMJLSVJE-MRVPVSSYSA-N	401.384	2.467	70	1	HEIF	
CC1(C)N=C(N)N=C(N)N1c1cccc(CCc2ccc(S(=O)(=O)F)cc2)c1	43307448	WJPGEHVAWFJQHA-UHFFFAOYSA-N	403.483	2.316	70	1	HEIF	
NS(=O)(=O)c1ccc2nc(-c3ccc(Cl)c(S(=O)(=O)Cl)c3)[nH]c2c1	586926759	PLRLGPUOILWYGR-UHFFFAOYSA-N	406.272	2.458	70	1	HEIF	
NS(=O)(=O)c1cccc2nc(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)[nH]c12	586926595	BONKLSWLYMXRSG-UHFFFAOYSA-N	406.272	2.458	70	1	HEIF	
O=c1c2c(OS(=O)(=O)C(F)(F)F)cc(O)cc2ncn1-c1ccc(O)cc1	14972381	BBDMJGPZMMWAJY-UHFFFAOYSA-N	402.306	2.025	70	1	HEIF	
COc1cc(Cc2nc3ccc(C(N)=O)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	586925878	XZWZDIZGBFXVDA-UHFFFAOYSA-N	409.851	2.197	70	1	HEIF	
Cc1nc(N)c2ccn(C3CCN(C(=O)c4ccc(S(=O)(=O)F)cc4)CC3)c2n1	1857762972	BSMZMGQPZSLAMT-UHFFFAOYSA-N	417.466	2.457	70	1	HEIF	
Cc1c(O)ccc2c1[C@@](C)(c1ccc(O)c(S(=O)(=O)Cl)c1)N[C@H](C(=O)O)C2	963548420	FRPPQCVRJJWDRU-KPZWWZAWSA-N	411.863	2.196	70	1	HEIF	
COc1cc(Cc2nc3cnc(Cl)[nH]c-3n2)cc(S(=O)(=O)Cl)c1OC	586925849	WTBXRLLUWKGVTO-UHFFFAOYSA-N	403.247	2.493	70	1	HEIF	
[N-]=[N+]=C1C=C(S(=O)(=O)Cl)c2ccccc2[C@@]12NCCc1c(C(=O)O)cccc12	963118247	AVKWMQSYGLJHJW-LJQANCHMSA-N	415.858	2.368	70	1	HEIF	
COc1cc(S(=O)(=O)Cl)c(Cl)cc1-c1nc2ccc(C(=O)NN)cc2[nH]1	586925935	ZECPKLXUZGDHGC-UHFFFAOYSA-N	415.258	2.423	70	1	HEIF	
CC(C)CC(=O)OCC1=CO[C@H](OC(=O)CC(C)C)[C@@H]2[C@@H]1C[C@@H](O)[C@@]2(O)CCl	31169155	QSXUMRLTTSXLEV-MNRMEVMPSA-N	418.914	2.372	70	1	HEIF	biogenic
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1cccc(NC2CCOCC2)c1	217122961	LAWDUEFJOJENIJ-QHCPKHFHSA-N	409.530	2.427	70	1	HEIF	in-vitro
Cc1nc(N)c2cnn(C3CCN(Cc4ccc(S(=O)(=O)F)cc4)CC3)c2n1	1857753661	OLUFQLZXUKQCST-UHFFFAOYSA-N	404.471	2.212	70	1	HEIF	
COc1cc(Cc2nc3ccc(C(=N)N)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC	586925145	MHHZFQKFRSMPEJ-UHFFFAOYSA-N	408.867	2.382	70	1	HEIF	
CC/C(O)=C(\C#N)C(=O)Nc1ccc(OS(=O)(=O)C(F)(F)F)c(C(=O)OC)c1	101459803	RTRSMVXYVQLTTI-KHPPLWFESA-N	422.337	2.386	70	1	HEIF	
COc1cc(Cc2nc3nc(Cl)c[nH]c-3n2)cc(S(=O)(=O)Cl)c1OC	586925107	LVIWAEGEMJTMCH-UHFFFAOYSA-N	403.247	2.493	70	1	HEIF	
[N-]=[N+]=C1C=C(S(=O)(=O)Cl)c2ccccc2[C@]12NCCc1c(C(=O)O)cccc12	963118217	AVKWMQSYGLJHJW-IBGZPJMESA-N	415.858	2.368	70	1	HEIF	
NS(=O)(=O)c1ccc2nc(-c3ccc(S(=O)(=O)Cl)c(Cl)c3)[nH]c2c1	586926964	HIDHRYRVVJOHIE-UHFFFAOYSA-N	406.272	2.458	70	1	HEIF	
Cc1c(O)ccc2c1[C@]1(CCc3ccc(S(=O)(=O)Cl)cc31)N[C@H](C(=O)O)C2	963551564	OEGDSXMOBDCXFF-HNAYVOBHSA-N	407.875	2.417	70	1	HEIF	
COc1cc(Cc2nc3cncc([N+](=O)[O-])c3[nH]2)cc(S(=O)(=O)Cl)c1OC	586925929	ZDAWYSLXDIWSTM-UHFFFAOYSA-N	412.811	2.402	70	1	HEIF	
O=C1c2nccc3c2C[C@H]1N[C@]31C(S(=O)(=O)Cl)=COc2cc(Cl)ccc21	963289281	LKYVFBJYBNZJMB-SJKOYZFVSA-N	409.250	2.492	70	1	HEIF	
COc1cc(Cc2nc3cc([N+](=O)[O-])cnc3[nH]2)cc(S(=O)(=O)Cl)c1OC	586925259	NLNWHDOZXGLQGM-UHFFFAOYSA-N	412.811	2.402	70	1	HEIF	
Nc1ncnc2c1ccn2C1CCN(C(=O)c2ccc(S(=O)(=O)F)cc2)CC1	1857756586	STSQSRRMLHZFPL-UHFFFAOYSA-N	403.439	2.149	70	1	HEIF	
O=C1c2nccc3c2C[C@H]1N[C@@]31C(S(=O)(=O)Cl)=COc2cc(Cl)ccc21	963289280	LKYVFBJYBNZJMB-PXAZEXFGSA-N	409.250	2.492	70	1	HEIF	
O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnn(S(=O)(=O)Cl)c1	587896251	NTGZKFZCPCCVQN-UHFFFAOYSA-N	406.678	2.232	70	1	HEIF	
COc1cc2c3c(c1)O[C@]1(C(=O)Nc4ccc(S(=O)(=O)Cl)cc41)[C@@H](C2)C3=O	587448381	IRGRAXGKJKDRKO-SGTLLEGYSA-N	405.815	2.218	70	1	HEIF	
O=C(NC[C@H](O)CN1CCc2ccccc2C1)c1ccc(OC2CCOCC2)cc1	217068882	ZKGCMLHCPDHWHX-NRFANRHFSA-N	410.514	2.393	70	1	HEIF