smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2CC[NH+](CC(=O)Nc3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)cc1	ZINC000057711664	195357697	/nfs/dbraw/zinc/35/76/97/195357697.db2.gz	AHSRPPKESAKIGF-UHFFFAOYSA-N	1	2	474.583	2.126	40	30		JEEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032502821	556437388	/nfs/dbraw/zinc/43/73/88/556437388.db2.gz	OWZFIVQBUZUXBP-XWFMMPOZSA-N	1	2	482.628	2.269	40	30		JEEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032502825	556437488	/nfs/dbraw/zinc/43/74/88/556437488.db2.gz	OWZFIVQBUZUXBP-LHUFXSHWSA-N	1	2	482.628	2.269	40	30		JEEBLO
N#Cc1ccc(C[N@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC=C[C@@H](CNC(=O)[C@@H]3C2)O4)cc1	ZINC000253404984	570097129	/nfs/dbraw/zinc/09/71/29/570097129.db2.gz	RPAQPIFZAJMPMT-LSQMVHIFSA-N	1	2	486.572	2.497	40	30		JEEBLO
N#Cc1ccc(C[N@@H+]2CCN3C(=O)c4ccccc4OCC[C@@H]4CC=C[C@@H](CNC(=O)[C@@H]3C2)O4)cc1	ZINC000253404984	570097131	/nfs/dbraw/zinc/09/71/31/570097131.db2.gz	RPAQPIFZAJMPMT-LSQMVHIFSA-N	1	2	486.572	2.497	40	30		JEEBLO
C[NH+]1CCN(c2nc(=NN=Cc3cccc([N+](=O)[O-])c3O)nc(Nc3ccc([N+](=O)[O-])cc3)[nH]2)CC1	ZINC000014921268	523927700	/nfs/dbraw/zinc/92/77/00/523927700.db2.gz	RFLVMAMRMWKZOI-LPYMAVHISA-N	1	2	494.472	2.335	40	30		JEEBLO
COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccc(OC)cc3)c2CN1S(=O)(=O)c1ccc(C#N)cc1	ZINC000015676417	291471576	/nfs/dbraw/zinc/47/15/76/291471576.db2.gz	FKJWMAHSKZISDH-NRFANRHFSA-N	1	2	466.519	2.100	40	30	biogenic,in-vitro	JEEBLO
N#Cc1cccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccc(-n3cc[nH+]c3)cc2)c1	ZINC000004147846	526720501	/nfs/dbraw/zinc/72/05/01/526720501.db2.gz	SUSMVMGQHSSYJK-FNAHDJPLSA-N	1	2	499.491	2.052	40	30	biogenic,in-vitro	JEEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032502819	556437439	/nfs/dbraw/zinc/43/74/39/556437439.db2.gz	OWZFIVQBUZUXBP-JLBSRVSVSA-N	1	2	482.628	2.269	40	30		JEEBLO
CCOC(=O)c1ccc(/N=C2\S/C(=C\C(=O)OC)C(=O)N2CCC[NH+]2CCOCC2)cc1	ZINC000101661733	569802647	/nfs/dbraw/zinc/80/26/47/569802647.db2.gz	DQTLHBLRTAKXRH-QXDJQFIDSA-N	1	2	461.540	2.205	40	30		JEEBLO
CCOC(=O)c1ccc(-n2c(C)cc(/C=N/NC(=S)NCC[NH+]3CCOCC3)c2C)cc1	ZINC000020786472	521462433	/nfs/dbraw/zinc/46/24/33/521462433.db2.gz	AGOKWKDFIBEMIA-PCLIKHOPSA-N	1	2	457.600	2.401	40	30		JEEBLO
C=CCN(c1ccc(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1)S(C)(=O)=O	ZINC000408547731	570193936	/nfs/dbraw/zinc/19/39/36/570193936.db2.gz	MBIBXWBDCXQDFF-UHFFFAOYSA-N	1	2	457.552	2.325	40	30		JEEBLO
C=CCSc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CC[NH+](C)CC3)cc2)s1	ZINC000225867000	570025749	/nfs/dbraw/zinc/02/57/49/570025749.db2.gz	ZJPJVDQRILDUIE-UHFFFAOYSA-N	1	2	453.615	2.146	40	30		JEEBLO
CC(C)(C)OC(=O)N1CCN(C=[NH+]Nc2ccnc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)CC1	ZINC000253495518	570100111	/nfs/dbraw/zinc/10/01/11/570100111.db2.gz	HNJKBCUKXQUSPJ-KOEQRZSOSA-N	1	2	490.609	2.442	40	30		JEEBLO
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CC[NH+](C)CC3)ccc2C)s1	ZINC000222618223	569887092	/nfs/dbraw/zinc/88/70/92/569887092.db2.gz	RRLMKZIFFVVFMR-UHFFFAOYSA-N	1	2	453.615	2.313	40	30		JEEBLO
COC(=O)c1ccc(COc2ccccc2/C=N/NC(=S)NCC[NH+]2CCOCC2)cc1	ZINC000020786456	522045335	/nfs/dbraw/zinc/04/53/35/522045335.db2.gz	CLKPRMHHJUWROV-PCLIKHOPSA-N	1	2	456.568	2.182	40	30		JEEBLO
COc1ccc2[nH]cc(CCNC(NC(O)=CSc3nnc(N)[nH]3)=[NH+]c3nc(C)cc(C)n3)c2c1	ZINC000018077324	556284104	/nfs/dbraw/zinc/28/41/04/556284104.db2.gz	OZOQFFFXPNDBSX-UHFFFAOYSA-N	1	2	494.585	2.203	40	30		JEEBLO
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(CC#CCN1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)C2=O	ZINC000019367859	556346619	/nfs/dbraw/zinc/34/66/19/556346619.db2.gz	CLHFQRMSGDATPH-IBVKSMDESA-N	1	2	451.567	2.348	40	30		JEEBLO
CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N(CC#CC[NH+]1CCN(Cc3ccc4c(c3)OCO4)CC1)C2=O	ZINC000019367859	556346620	/nfs/dbraw/zinc/34/66/20/556346620.db2.gz	CLHFQRMSGDATPH-IBVKSMDESA-N	1	2	451.567	2.348	40	30		JEEBLO
C[NH+]1CCN(C(=O)C(C#N)=NNc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)CC1	ZINC000013134513	556363538	/nfs/dbraw/zinc/36/35/38/556363538.db2.gz	FPGCKHSQTJQFHC-LYBHJNIJSA-N	1	2	460.947	2.206	40	30		JEEBLO
C[NH+](C)c1ccc(N2/C(=N\C(=O)CCNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032502823	522216741	/nfs/dbraw/zinc/21/67/41/522216741.db2.gz	OWZFIVQBUZUXBP-ZKACAFABSA-N	1	2	482.628	2.269	40	30		JEEBLO
COc1ccc(CCn2c(N[NH+]=Cc3ccc(N(C)C)cc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000009914344	523986502	/nfs/dbraw/zinc/98/65/02/523986502.db2.gz	KFGKBTHWOKWZIH-WGOQTCKBSA-N	1	2	475.553	2.197	40	30		JEEBLO
C[N@H+](Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=S)Nc2cccc(C#N)c2)nn1)Cc1ccccc1	ZINC000005396088	554489805	/nfs/dbraw/zinc/48/98/05/554489805.db2.gz	OOZHJUKZMOALTM-CJRSTVEYSA-N	1	2	489.605	2.476	40	30	biogenic,in-vitro	JEEBLO
C[N@@H+](Cc1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=S)Nc2cccc(C#N)c2)nn1)Cc1ccccc1	ZINC000005396088	554489809	/nfs/dbraw/zinc/48/98/09/554489809.db2.gz	OOZHJUKZMOALTM-CJRSTVEYSA-N	1	2	489.605	2.476	40	30	biogenic,in-vitro	JEEBLO