smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCOC[C@H](O)CN[C@H](c1nc(-c2ccc3c(c2)OCO3)no1)[C@@H](C)CC	ZINC000169677944	570599589	/nfs/dbraw/zinc/59/95/89/570599589.db2.gz	GFEPFYPAYDNANK-JOQOYGCGSA-N	0	1	387.436	2.153	10	30		GEEEMN
C#CCOC[C@H](O)CN[C@H](c1nc(-c2ccc3c(c2)OCO3)no1)[C@H](C)CC	ZINC000104985890	570911183	/nfs/dbraw/zinc/91/11/83/570911183.db2.gz	GFEPFYPAYDNANK-SIIHOXLZSA-N	0	1	387.436	2.153	10	30		GEEEMN
CCCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000044405718	205085190	/nfs/dbraw/zinc/08/51/90/205085190.db2.gz	VKTRCGYRHHVHRW-MRXNPFEDSA-O	0	1	398.457	2.481	10	30		GEEEMN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccccn2)c1	ZINC000103115845	525756900	/nfs/dbraw/zinc/75/69/00/525756900.db2.gz	JLUQYZSTCGMKRZ-VZCCSQPZSA-N	0	1	381.432	2.074	10	30		GEEEMN
N#CCOc1ccccc1/C=C1/C(=O)NC(=O)N(CCc2ccccc2)C1=O	ZINC000013913994	526476142	/nfs/dbraw/zinc/47/61/42/526476142.db2.gz	XTVYJELWAJJXPM-VKAVYKQESA-N	0	1	375.384	2.293	10	30		GEEEMN
C[C@@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000155216941	531666637	/nfs/dbraw/zinc/66/66/37/531666637.db2.gz	XUDBOGOVTKLADJ-BXUZGUMPSA-N	0	1	384.299	2.178	10	30		GEEEMN
CC(C)N1C[C@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)[C@@H](C)C1	ZINC000155255323	531669101	/nfs/dbraw/zinc/66/91/01/531669101.db2.gz	FVIUYVZHCGJAIW-NHYWBVRUSA-N	0	1	386.315	2.328	10	30		GEEEMN
C=CCC[C@H](O)CN1CCN(Cc2nc(C(=O)N(CCC)CCC)co2)CC1	ZINC000034677645	518728794	/nfs/dbraw/zinc/72/87/94/518728794.db2.gz	SMUFDZMPPYRBEV-SFHVURJKSA-N	0	1	392.544	2.382	10	30		GEEEMN
CC(C)C12CN3CC(C[N@@H+](C1)CC3)/C2=N\NC(=S)N[C@H](C)c1ccccc1	ZINC000253495707	570483793	/nfs/dbraw/zinc/48/37/93/570483793.db2.gz	OFWAPYSLHCQOPC-GWDQZQQNSA-N	0	1	385.581	2.471	10	30		GEEEMN
C=C(C)Cn1c(NN=Cc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	ZINC000072236010	518638587	/nfs/dbraw/zinc/63/85/87/518638587.db2.gz	BMGHBFDZTNAHOF-UKWGHVSLSA-N	0	1	386.843	2.109	10	30		GEEEMN
COc1ccc(N2C(=O)CCCC2=O)cc1S(=O)(=O)Nc1ccc(C#N)cc1	ZINC000012204028	204382920	/nfs/dbraw/zinc/38/29/20/204382920.db2.gz	YTCSDBNIPXUTMF-UHFFFAOYSA-N	0	1	399.428	2.411	10	30		GEEEMN
C=CCC[C@@H](O)CN1CCN(Cc2nc(C(=O)N(CCC)CCC)co2)CC1	ZINC000034677644	518718131	/nfs/dbraw/zinc/71/81/31/518718131.db2.gz	SMUFDZMPPYRBEV-GOSISDBHSA-N	0	1	392.544	2.382	10	30		GEEEMN
C=CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCN(C)CC1	ZINC000226278051	570935615	/nfs/dbraw/zinc/93/56/15/570935615.db2.gz	BXYHXHSKWXWICD-UHFFFAOYSA-N	0	1	385.386	2.306	10	30		GEEEMN
N#Cc1cccc(C(=O)N(CC(=O)N2CCNCC2)Cc2cccc(Cl)c2)c1	ZINC000033032896	570670137	/nfs/dbraw/zinc/67/01/37/570670137.db2.gz	JATMFVMHQSFPPN-UHFFFAOYSA-N	0	1	396.878	2.286	10	30		GEEEMN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@@H]2c2ccccc2)cc1OC	ZINC000096336446	523559997	/nfs/dbraw/zinc/55/99/97/523559997.db2.gz	DQGCXCPPYRLBJF-GOSISDBHSA-N	0	1	383.400	2.274	10	30		GEEEMN
C#CCOC[C@H](O)CN[C@@H](c1nc(-c2ccc3c(c2)OCO3)no1)[C@H](C)CC	ZINC000104985886	570911272	/nfs/dbraw/zinc/91/12/72/570911272.db2.gz	GFEPFYPAYDNANK-DDUZABMNSA-N	0	1	387.436	2.153	10	30		GEEEMN
C[C@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000246734026	645491294	/nfs/dbraw/zinc/49/12/94/645491294.db2.gz	XUDBOGOVTKLADJ-FZMZJTMJSA-N	0	1	384.299	2.178	10	30		GEEEMN
C=C[C@H](CO)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000022060360	206251977	/nfs/dbraw/zinc/25/19/77/206251977.db2.gz	YVIWGLISZALAAO-NZSAHSFTSA-N	0	1	375.513	2.317	10	30	in-vitro	GEEEMN
C#CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CCN(CC)CC1	ZINC000226278076	570935542	/nfs/dbraw/zinc/93/55/42/570935542.db2.gz	IRCNKPCHBDUFCM-UHFFFAOYSA-N	0	1	397.397	2.144	10	30		GEEEMN
C#CCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N1CCN(CC)CC1	ZINC000226278130	570936415	/nfs/dbraw/zinc/93/64/15/570936415.db2.gz	ZKTMQYAQSQPXKE-UHFFFAOYSA-N	0	1	383.370	2.119	10	30		GEEEMN
CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)Nc2ccc(C#N)c(Br)c2)C1	ZINC000262979902	645649294	/nfs/dbraw/zinc/64/92/94/645649294.db2.gz	BVPAJYJRDGOLNH-UHFFFAOYSA-N	0	1	395.257	2.380	10	30		GEEEMN
C=C[C@H](CO)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000022060358	206250977	/nfs/dbraw/zinc/25/09/77/206250977.db2.gz	YVIWGLISZALAAO-BHIYHBOVSA-N	0	1	375.513	2.317	10	30	in-vitro	GEEEMN
CCN(CC)S(=O)(=O)c1ccc(N=NCc2ccccc2[N+](=O)[O-])nc1	ZINC000005166960	520798955	/nfs/dbraw/zinc/79/89/55/520798955.db2.gz	OZSCASHKPJQIJS-WOJGMQOQSA-N	0	1	377.426	2.466	10	30		GEEEMN
COc1cccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccccn2)c1	ZINC000103115840	525759129	/nfs/dbraw/zinc/75/91/29/525759129.db2.gz	JLUQYZSTCGMKRZ-LYHOESIGSA-N	0	1	381.432	2.074	10	30		GEEEMN
C=CCN1CC[C@@]2(CN(C(=O)c3cc(F)ccc3F)CCN2C)CCC1=O	ZINC000095370453	518867873	/nfs/dbraw/zinc/86/78/73/518867873.db2.gz	VDRACPDTTOIFFR-HXUWFJFHSA-N	0	1	377.435	2.290	10	30		GEEEMN
C=CCN1CC[C@]2(CN(C(=O)c3cc(F)ccc3F)CCN2C)CCC1=O	ZINC000095370452	518866887	/nfs/dbraw/zinc/86/68/87/518866887.db2.gz	VDRACPDTTOIFFR-FQEVSTJZSA-N	0	1	377.435	2.290	10	30		GEEEMN
C=C[C@H](CO)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000022060351	209175279	/nfs/dbraw/zinc/17/52/79/209175279.db2.gz	YVIWGLISZALAAO-QRQLOZEOSA-N	0	1	375.513	2.317	10	30	in-vitro	GEEEMN
COc1ccc(C(=O)C2C(=O)C(=O)N(CCO)[C@H]2c2ccccc2)cc1OC	ZINC000096336447	523560438	/nfs/dbraw/zinc/56/04/38/523560438.db2.gz	DQGCXCPPYRLBJF-SFHVURJKSA-N	0	1	383.400	2.274	10	30		GEEEMN
N#Cc1ccc(C(=O)N(CCC(=O)N2CCNCC2)CCc2ccccc2)cc1	ZINC000035421665	570354164	/nfs/dbraw/zinc/35/41/64/570354164.db2.gz	DMDNAPHUEIFQFH-UHFFFAOYSA-N	0	1	390.487	2.065	10	30		GEEEMN
CC(C)N1C[C@@H](C)[C@@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)C1	ZINC000155255209	531667701	/nfs/dbraw/zinc/66/77/01/531667701.db2.gz	FVIUYVZHCGJAIW-ABAIWWIYSA-N	0	1	386.315	2.328	10	30		GEEEMN
CC(C)N1C[C@@H](C)[C@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)C1	ZINC000246169396	532531525	/nfs/dbraw/zinc/53/15/25/532531525.db2.gz	FVIUYVZHCGJAIW-IAQYHMDHSA-N	0	1	386.315	2.328	10	30		GEEEMN
C=C[C@H](CO)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000022060354	212105461	/nfs/dbraw/zinc/10/54/61/212105461.db2.gz	YVIWGLISZALAAO-NEWSRXKRSA-N	0	1	375.513	2.317	10	30	in-vitro	GEEEMN
C[C@@H]1CN2CCC[C@H]2CN1S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000246734035	645491335	/nfs/dbraw/zinc/49/13/35/645491335.db2.gz	XUDBOGOVTKLADJ-RISCZKNCSA-N	0	1	384.299	2.178	10	30		GEEEMN
CCCCCCCC(=O)OC[C@@H](O)CO[P@](=O)([O-])OCC[N+](C)(C)C	ZINC000085576534	717136616	/nfs/dbraw/zinc/13/66/16/717136616.db2.gz	ZVPMBHRQDPDKEF-OAHLLOKOSA-O	0	1	384.430	2.091	10	30		GEEEMN
CC(C)N1C[C@H](C)[C@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)C1	ZINC000246169399	532532643	/nfs/dbraw/zinc/53/26/43/532532643.db2.gz	FVIUYVZHCGJAIW-XHDPSFHLSA-N	0	1	386.315	2.328	10	30		GEEEMN
C[NH+]1CCN(/N=C/c2cc(Br)c([O-])c(Br)c2)CC1	ZINC000025337875	523866758	/nfs/dbraw/zinc/86/67/58/523866758.db2.gz	CRJFHEHYVBLWCW-OVCLIPMQSA-N	0	1	377.080	2.499	10	30		GEEEMN
C#CCOC[C@H](O)CN[C@@H](c1nc(-c2ccc3c(c2)OCO3)no1)[C@@H](C)CC	ZINC000169677943	570599685	/nfs/dbraw/zinc/59/96/85/570599685.db2.gz	GFEPFYPAYDNANK-JCKWVBRZSA-N	0	1	387.436	2.153	10	30		GEEEMN
C[C@H]1CN2CCC[C@@H]2CN1S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000155217048	531666242	/nfs/dbraw/zinc/66/62/42/531666242.db2.gz	XUDBOGOVTKLADJ-SMDDNHRTSA-N	0	1	384.299	2.178	10	30		GEEEMN
N#Cc1cc(Br)cnc1NC1CC([N@@H+](CC(=O)[O-])CC2CC2)C1	ZINC000263538650	532630558	/nfs/dbraw/zinc/63/05/58/532630558.db2.gz	BCXCJKWFZXTSOZ-UHFFFAOYSA-N	0	1	379.258	2.455	10	30		GEEEMN