smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCOc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CCC[C@H]2C1	ZINC000103188844	209142034	/nfs/dbraw/zinc/14/20/34/209142034.db2.gz	NWWYHYOOOGERPY-INIZCTEOSA-N	1	1	387.479	4.543	1	30		GJEFMO
CON=C1[C@@H]2CCC[C@H]1[C@@H](c1ccc(OC)cc1)[N@H+](C)[C@H]2c1ccc(OC)cc1	ZINC000071319240	211045497	/nfs/dbraw/zinc/04/54/97/211045497.db2.gz	PWCMPIDFGSHGKA-GXSHZHGVSA-N	1	1	394.515	4.850	1	30		GJEFMO
C(=N/O[C@H]1CC[N@@H+](Cc2ccccc2)C1)\c1ccccc1OCc1ccccc1	ZINC000095588294	211279739	/nfs/dbraw/zinc/27/97/39/211279739.db2.gz	TZPJWZAPOVMCGR-MSIOFZDNSA-N	1	1	386.495	4.891	1	30		GJEFMO
C=CCn1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1C[N@H+](C1CCCC1)C2	ZINC000028955192	209180192	/nfs/dbraw/zinc/18/01/92/209180192.db2.gz	UUWBDBIJAAXIMK-UHFFFAOYSA-N	1	1	391.559	4.958	1	30		GJEFMO
C=CCn1c2ccc(C(=O)N3CCC(C)CC3)cc2c2c1C[N@@H+](C1CCCC1)C2	ZINC000028955192	209180197	/nfs/dbraw/zinc/18/01/97/209180197.db2.gz	UUWBDBIJAAXIMK-UHFFFAOYSA-N	1	1	391.559	4.958	1	30		GJEFMO
CCCCN(CC)c1cc(C)[nH+]c2c1NC(=O)CN2c1ccc(C#N)cc1Cl	ZINC000013584789	210070536	/nfs/dbraw/zinc/07/05/36/210070536.db2.gz	JCZLNUQEOOKMKV-UHFFFAOYSA-N	1	1	397.910	4.632	1	30		GJEFMO
CON=C1[C@@H]2CCC[C@H]1[C@@H](c1cccc(OC)c1)[N@H+](C)[C@H]2c1cccc(OC)c1	ZINC000071318125	205280568	/nfs/dbraw/zinc/28/05/68/205280568.db2.gz	YONHWJHCWPXWPG-GXSHZHGVSA-N	1	1	394.515	4.850	1	30		GJEFMO
CC(C)C(=O)N=C(Nc1[nH+]ccn1C(C)C)Nc1ccc(Cl)c(Cl)c1	ZINC000072119668	211071866	/nfs/dbraw/zinc/07/18/66/211071866.db2.gz	CHZDMTNQBAPXDO-UHFFFAOYSA-N	1	1	382.295	4.833	1	30		GJEFMO
C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C#Cc1ccc([N+](=O)[O-])cc1	ZINC000040956128	206195920	/nfs/dbraw/zinc/19/59/20/206195920.db2.gz	NJFXGKJKPDPYFW-FNAHDJPLSA-N	1	1	380.875	4.866	1	30		GJEFMO
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C4CCCC4)C[C@H]13)[C@]2([C@H](N)C=O)[C@H]1CCC[C@H]([NH2+]C)C1	ZINC000085544943	291139499	/nfs/dbraw/zinc/13/94/99/291139499.db2.gz	TXTGEERTDZUVNI-YBPGODNUSA-N	1	1	398.635	4.706	1	30	biogenic,in-vitro	GJEFMO
C=CCn1c(C)[nH+]c2cc(Nc3nc(N4CCCC4)nc4ccccc43)ccc21	ZINC000096909947	209135227	/nfs/dbraw/zinc/13/52/27/209135227.db2.gz	IRBCSOFQJCBIST-UHFFFAOYSA-N	1	1	384.487	4.818	1	30		GJEFMO
N#Cc1ccc2cc(C[NH+]3CCN(c4ccc(Cl)c(Cl)c4)CC3)[nH]c2c1	ZINC000013835357	207003384	/nfs/dbraw/zinc/00/33/84/207003384.db2.gz	QHTTYYWWULUJBN-UHFFFAOYSA-N	1	1	385.298	4.669	1	30		GJEFMO
CCCCCCCCCCCNC1=[NH+]C(C)(C)N=C(NCc2ccccc2)N1	ZINC000049867456	222002186	/nfs/dbraw/zinc/00/21/86/222002186.db2.gz	HIOKNSXSBGMPRT-UHFFFAOYSA-N	1	1	385.600	4.948	1	30		GJEFMO
Cc1ccc(-c2cc(/[NH+]=C/N(C)C)n(-c3ccc(Br)cc3)n2)cc1	ZINC000103215939	222491948	/nfs/dbraw/zinc/49/19/48/222491948.db2.gz	XCWOMSKJBLESOU-FYJGNVAPSA-N	1	1	383.293	4.832	1	30		GJEFMO
C#CCOc1ccc2c(c1)c1cc(OC)c(OC)cc1c1c2C[N@H+]2CCC[C@@H]2C1	ZINC000103188840	212081303	/nfs/dbraw/zinc/08/13/03/212081303.db2.gz	NWWYHYOOOGERPY-MRXNPFEDSA-N	1	1	387.479	4.543	1	30		GJEFMO
C=CCc1cc2c3c(c1OCC1CC1)-c1cc4c(cc1C[C@H]3[N@@H+](C)CC2)OCO4	ZINC000169307293	212112223	/nfs/dbraw/zinc/11/22/23/212112223.db2.gz	LPAIAOQGYVHORD-HXUWFJFHSA-N	1	1	389.495	4.685	1	30		GJEFMO
C=CCc1cc2c3c(c1OCC1CC1)-c1cc4c(cc1C[C@H]3[N@H+](C)CC2)OCO4	ZINC000169307293	212112219	/nfs/dbraw/zinc/11/22/19/212112219.db2.gz	LPAIAOQGYVHORD-HXUWFJFHSA-N	1	1	389.495	4.685	1	30		GJEFMO
C[C@@H]1C[C@]2(C)C(=NCCCC[NH3+])Nc3ccccc3[C@@H]2N(C)c2ccccc21	ZINC000026823101	207319722	/nfs/dbraw/zinc/31/97/22/207319722.db2.gz	DNXDHQPPTXLGCE-UWSIMGETSA-N	1	1	376.548	4.941	1	30		GJEFMO
N#Cc1ccc2[nH]c(C[NH+]3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2c1	ZINC000013835353	207001940	/nfs/dbraw/zinc/00/19/40/207001940.db2.gz	PSGJGQIYXBOEED-UHFFFAOYSA-N	1	1	385.298	4.669	1	30		GJEFMO
CON=C1[C@@H]2CCC[C@H]1[C@@H](c1ccccc1OC)[NH2+][C@H]2c1ccccc1OC	ZINC000071318204	222180970	/nfs/dbraw/zinc/18/09/70/222180970.db2.gz	QOYVTLQUBPKLTR-MTIDIVMFSA-N	1	1	380.488	4.508	1	30		GJEFMO