smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C1NC(=S)SC1=Cc1cc([N+](=O)[O-])ccc1SC1CCCCC1	2265279707	XIYMFINBWDHZFP-UHFFFAOYSA-N	380.516	4.508	10	30	GJCC	
Oc1cc2c(cc1[C@@H](c1ccc(C(F)(F)F)cc1)N1CCCCC1)OCO2	4377857	QHIRQGSTFWHKTB-LJQANCHMSA-N	379.378	4.715	10	30	GJCC	
Cc1onc(-c2ccccc2)c1C(=O)N(Cc1ccc(N(C)C)cc1)C(C)C	1032987	XHNANRQIQYQIGN-UHFFFAOYSA-N	377.488	4.767	10	30	GJCC	
CC(C)=CCc1c(O)c(CC=C(C)C)c2oc3c(O)c(O)ccc3c(=O)c2c1O	14727611	RPRBDJMEDUZWHP-UHFFFAOYSA-N	396.439	4.786	10	30	GJCC	biogenic
CCN(CC)c1ccc(/C=C/C=Cc2cc[n+](CCC[N+](C)(C)C)cc2)cc1	2565900	IVDRFDSGNPGQSI-UHFFFAOYSA-N	379.592	4.643	10	30	GJCC	
COc1cc(S(=O)(=O)O)ccc1/N=N/c1ccc(N(C)C)c2ccccc12	111891180	IUCBYZZXKZMQDN-QZQOTICOSA-N	385.445	4.577	10	30	GJCC	
CC[n+]1c(/C=C2/Sc3ccccc3N2CCC(=O)O)ccc2ccccc21	38614385	ZQELFEKNCIFMSG-UHFFFAOYSA-O	377.489	4.533	10	30	GJCC	
COC(=O)Nc1cccc2ccc(O)c(/N=N/c3cc([N+](=O)[O-])ccc3O)c12	111905047	RWODFOSCGOFTKK-QZQOTICOSA-N	382.332	4.753	10	30	GJCC	
CC(=O)[C@@H](/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc(C)cc1C	111414262	GPZGURVRGFCPNQ-BFQBXFRASA-N	388.811	4.545	10	30	GJCC	
CC1=NN(c2ccc(C)cc2)C(=O)/C1=C/Nc1ccc(OC(F)(F)F)cc1	6438799	YEMSGXDEFJQBEV-GZTJUZNOSA-N	375.350	4.612	10	30	GJCC	
Cc1ccc(Sc2ccc([N+](=O)[O-])cc2C=C2SC(=S)NC2=O)cc1	2265279592	CSKDDJUGOQNWLT-UHFFFAOYSA-N	388.495	4.543	10	30	GJCC	
O=[N+]([O-])N(c1ccccc1)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1	33608809	TYCWUWUHPUSBGR-FMQUCBEESA-N	398.400	4.679	10	30	GJCC	
CCOc1ccc2c(c1)C=C/C(=C\C=C1/SC(=S)N(CC)C1=O)N2CC	33953607	FGMSIGOWJWPECJ-DWFDGKQZSA-N	386.542	4.586	10	30	GJCC	
CC(=O)[C@H](/N=N/c1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccc(C)cc1C	111414267	GPZGURVRGFCPNQ-SIUCFOQUSA-N	388.811	4.545	10	30	GJCC	
Oc1cc2c(cc1[C@H](c1ccc(C(F)(F)F)cc1)N1CCCCC1)OCO2	4377856	QHIRQGSTFWHKTB-IBGZPJMESA-N	379.378	4.715	10	30	GJCC	
CCN(CC[n+]1ccccc1)c1ccc(/N=N/c2ncc([N+](=O)[O-])s2)c(C)c1	38647763	CUXWXSPGOWMESS-QURGRASLSA-N	397.484	4.589	10	30	GJCC	
O=C1C(=CNc2ccc(C(F)(F)F)cc2)C(C(F)(F)F)=NN1c1ccccc1	2265276431	SJRIOUMUGPELRZ-UHFFFAOYSA-N	399.294	4.966	10	30	GJCC	
CN1/C(=C/c2cc[n+](CCC[N+](C)(C)C)c3ccccc23)Sc2ccccc21	38457903	BCTNMRNAMOIDHS-UHFFFAOYSA-N	391.584	4.764	10	30	GJCC	in-vitro
CCN(CC[N+](C)(C)C)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)c(C)c1	38635713	UOQKYBYAYWAPNS-WCWDXBQESA-N	395.487	4.723	10	30	GJCC	
FC(F)(F)c1ccccc1NC(=S)NNc1ccc(-c2csnn2)cc1	1035030	KKAKQUOHXZDIJY-UHFFFAOYSA-N	395.435	4.537	10	30	GJCC	
CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(Br)cc1	100147943	UOCFYSBBEJZDRT-CXUHLZMHSA-N	375.653	4.909	10	30	GJCC	
O=C1C(=CNc2ccccc2C(F)(F)F)C(C(F)(F)F)=NN1c1ccccc1	2265276417	ORZJNUGBWYGBDP-UHFFFAOYSA-N	399.294	4.966	10	30	GJCC	
CC1=NN(c2cccc(Cl)c2)C(=O)/C1=C\c1cc(Br)cs1	13464008	QHQYYQDVGIEXEJ-AUWJEWJLSA-N	381.682	4.970	10	30	GJCC	
CCN(CC)c1ccc(/N=N/[C@H](C(C)=O)C(=O)Nc2ccccc2)cc1Cl	111896045	GYMUHTPDPOAHMH-FYTMPNSFSA-N	386.883	4.866	10	30	GJCC	
CCOC(=O)c1sc(Nc2ccccc2)c(-c2nc3ccccc3[nH]2)c1N	1033682	SKZGAYFZOILTCP-UHFFFAOYSA-N	378.457	4.794	10	30	GJCC	
CCN(CC)c1ccc(/N=N/[C@@H](C(C)=O)C(=O)Nc2ccccc2)cc1Cl	111896041	GYMUHTPDPOAHMH-SMIQVMJNSA-N	386.883	4.866	10	30	GJCC	
Cc1ccc(Sc2ccc([N+](=O)[O-])cc2/C=C2\SC(=S)NC2=O)cc1	12370122	CSKDDJUGOQNWLT-DHDCSXOGSA-N	388.495	4.543	10	30	GJCC	
CCOC(=O)c1c(/C=C2\C(=O)Nc3ccccc32)c(C)n(-c2ccccc2)c1C	1032653	UMEDPAPNVRSCJI-ZHZULCJRSA-N	386.451	4.764	10	30	GJCC	
COC(=O)Nc1cccc2ccc(O)c(/N=N/c3ccc([N+](=O)[O-])cc3O)c12	111905050	SVYDTVMSLRWKLE-QZQOTICOSA-N	382.332	4.753	10	30	GJCC	
O=C1C(=CNc2cccc(C(F)(F)F)c2)C(C(F)(F)F)=NN1c1ccccc1	2265276355	AYOKRMWMDPIXOS-UHFFFAOYSA-N	399.294	4.966	10	30	GJCC	
O=C1c2ccccc2C(=O)c2c(NC3CCCCC3)ccc(Br)c21	21984728	WIMJTAGMOPIYOA-UHFFFAOYSA-N	384.273	4.969	10	30	GJCC	
CC(=O)[C@H](N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccccc1Cl	263606343	QTSNFLIDNYOATQ-HNNXBMFYSA-N	395.202	4.582	10	30	GJCC	
CN(C)c1ccc(C(O)(c2ccc(N(C)C)cc2)c2ccccc2Cl)cc1	5318032	OWOSWOVOVQGAHZ-UHFFFAOYSA-N	380.919	4.756	10	30	GJCC	
O=S(=O)(O)c1cccc2c(O)c(/N=N/c3cc(Cl)ccc3O)ccc12	585138912	ACLGZSWKUBWIFI-VHEBQXMUSA-N	378.793	4.567	10	30	GJCC	
CCOC1=NN(c2ccccc2)C(=O)C1=CNc1cc(Cl)cc(Cl)c1	2265278988	OXUZIAJTQOUJGU-UHFFFAOYSA-N	376.243	4.686	10	30	GJCC	
CN(C)c1ccc(/C=C/c2cccc(/C=C/c3ccc(N(C)C)cc3)[n+]2C)cc1	5211955	JMSSDXFSWJTTJK-UHFFFAOYSA-N	384.547	4.984	10	30	GJCC	
COC(=O)c1sccc1-c1ccc(CN2CCCc3cc(OC)ccc32)o1	1032439	YZIFFORTVQYGPH-UHFFFAOYSA-N	383.469	4.756	10	30	GJCC	
Cc1cc(C(=O)Nc2ccc(/N=N/c3ccc(O)c(C(=O)O)c3)cc2)ccc1N	111901488	GYJUGEJQICBCBF-OCOZRVBESA-N	390.399	4.649	10	30	GJCC	
O=C1C(=Cc2cccc([N+](=O)[O-])c2)SC(=S)N1c1ccc(Cl)cc1	2265279615	GQSUGSDHAAAKEK-UHFFFAOYSA-N	376.846	4.654	10	30	GJCC	
O=C1/C(=C\c2cccs2)SC(=S)N1c1ccc(Br)cc1	1043742	FLPMZKDREFIYEU-XYOKQWHBSA-N	382.329	4.916	10	30	GJCC	
CC(=O)[C@@H](N=Nc1ccc(Cl)cc1[N+](=O)[O-])C(=O)Nc1ccccc1Cl	263606344	QTSNFLIDNYOATQ-OAHLLOKOSA-N	395.202	4.582	10	30	GJCC	
COC(=O)CCN1CCc2cc(/N=N/c3ccc(Br)cc3)ccc21	4344421	CJACHLONMHTUFC-QZQOTICOSA-N	388.265	4.790	10	30	GJCC	
COc1ccc(/N=N/c2ccc(N)cc2N)cc1/N=N/c1cc(N)cc(N)c1	111902568	NILXYKBVKQHIOD-OWUYFMIJSA-N	376.424	4.855	10	30	GJCC	
O=C1NC(=S)SC1=Cc1ccc(SC2CCCCC2)c([N+](=O)[O-])c1	2265279680	SHSOLTGELRGKFN-UHFFFAOYSA-N	380.516	4.508	10	30	GJCC