smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C([O-])=C1C(=O)[C@H](CO)N(C)C1=O	ZINC000306147068	518565925	/nfs/dbraw/zinc/56/59/25/518565925.db2.gz	SLOQQJFOWFUUMP-DXDBEDLRSA-N	-1	1	373.493	3.021	10	30		FGEEMM
C/C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C([O-])N(C)[C@@H](CO)C1=O	ZINC000306147068	518565931	/nfs/dbraw/zinc/56/59/31/518565931.db2.gz	SLOQQJFOWFUUMP-DXDBEDLRSA-N	-1	1	373.493	3.021	10	30		FGEEMM
CSCC[C@@H](NC(=O)c1ccc(C#N)c([O-])c1)c1nc2ccccc2[nH]1	ZINC000188311144	496749010	/nfs/dbraw/zinc/74/90/10/496749010.db2.gz	XHAITCUUQJZJSQ-MRXNPFEDSA-N	-1	1	366.446	3.364	10	30		FGEEMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000005929675	204230847	/nfs/dbraw/zinc/23/08/47/204230847.db2.gz	YOTDGGCMOSKRNF-UHFFFAOYSA-N	-1	1	369.786	3.271	10	30		FGEEMM
Cc1ccc(S(=O)(=O)N=C([O-])Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000005929675	204230850	/nfs/dbraw/zinc/23/08/50/204230850.db2.gz	YOTDGGCMOSKRNF-UHFFFAOYSA-N	-1	1	369.786	3.271	10	30		FGEEMM
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1n[n-]c(C(F)(F)F)n1	ZINC000076947156	700244373	/nfs/dbraw/zinc/24/43/73/700244373.db2.gz	VTOFNJSFVNAMBK-JGVFFNPUSA-N	-1	1	365.356	3.351	10	30		FGEEMM
N#Cc1ccccc1S(=O)(=O)[N-][C@@H](Cc1ccccc1)C(F)(F)F	ZINC000126876285	494854198	/nfs/dbraw/zinc/85/41/98/494854198.db2.gz	GCODJCUPTHGEPO-HNNXBMFYSA-N	-1	1	354.353	3.010	10	30		FGEEMM
C[C@@H]1CC[C@@H](C(=O)[C@H](C#N)c2nc(=O)c3c4c(sc3[n-]2)CCCC4)O1	ZINC000253553472	713675291	/nfs/dbraw/zinc/67/52/91/713675291.db2.gz	VNEFMOWFORZDEB-USWWRNFRSA-N	-1	1	357.435	3.019	10	30		FGEEMM
CC1=CC(=O)c2c([O-])ccc(-c3ccc(O)c4c3C(=O)C(C)=CC4=O)c2C1=O	ZINC000042852002	203886372	/nfs/dbraw/zinc/88/63/72/203886372.db2.gz	XCRMWTKECYDCOD-UHFFFAOYSA-N	-1	1	374.348	3.415	10	30		FGEEMM
C[C@H]([N-]S(=O)(=O)c1c(F)cc(C#N)cc1F)c1ccc(F)c(F)c1	ZINC000124024572	495223265	/nfs/dbraw/zinc/22/32/65/495223265.db2.gz	MRWIBDVOILNTHN-QMMMGPOBSA-N	-1	1	358.316	3.154	10	30		FGEEMM
COc1ccc(/C=C\C(=O)c2ccc([O-])cc2)cc1CN1CCOCC1	ZINC000033671920	263397063	/nfs/dbraw/zinc/39/70/63/263397063.db2.gz	MHPXRRIYOWLKJW-WAPJZHGLSA-N	-1	1	353.418	3.129	10	30		FGEEMM
C[C@@H]([N-]S(=O)(=O)c1c(F)cc(C#N)cc1F)c1ccc(F)c(F)c1	ZINC000124024805	495223576	/nfs/dbraw/zinc/22/35/76/495223576.db2.gz	MRWIBDVOILNTHN-MRVPVSSYSA-N	-1	1	358.316	3.154	10	30		FGEEMM
Nc1c(-c2nc3ccccc3s2)c([O-])cn1N=Cc1ccc(Cl)cc1	ZINC000039963126	208213013	/nfs/dbraw/zinc/21/30/13/208213013.db2.gz	ZPPCMEAQCMAHTH-ZVBGSRNCSA-N	-1	1	368.849	3.496	10	30		FGEEMM
N#Cc1ccc([N-]S(=O)(=O)c2ccccc2F)c(Br)c1	ZINC000037982056	211333145	/nfs/dbraw/zinc/33/31/45/211333145.db2.gz	UCWQMIDEIBXMCD-UHFFFAOYSA-N	-1	1	355.188	3.261	10	30		FGEEMM
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Nc1n[n-]c(C(F)(F)F)n1	ZINC000076947147	700244218	/nfs/dbraw/zinc/24/42/18/700244218.db2.gz	VTOFNJSFVNAMBK-SFYZADRCSA-N	-1	1	365.356	3.351	10	30		FGEEMM
CN1C(=O)/C(=C2\Nc3ccccc3\C2=N/[O-])c2cccc(Br)c21	ZINC000036473559	494092646	/nfs/dbraw/zinc/09/26/46/494092646.db2.gz	KUNCCRCBMOXXLE-WAVHTBQISA-N	-1	1	370.206	3.441	10	30		FGEEMM
O=c1[n-]c(=S)[nH]c(N=Cc2ccc(O)cc2)c1N=Cc1ccc(O)cc1	ZINC000584653347	507435887	/nfs/dbraw/zinc/43/58/87/507435887.db2.gz	DECVPNMSFMMIJC-LQGKIZFRSA-N	-1	1	366.402	3.383	10	30		FGEEMM
N#Cc1cc(S(=O)(=O)[N-][C@@H](Cc2ccccc2)C(F)(F)F)ccc1F	ZINC000121994949	494906223	/nfs/dbraw/zinc/90/62/23/494906223.db2.gz	VHYWEPRNIIGAOM-HNNXBMFYSA-N	-1	1	372.343	3.149	10	30		FGEEMM
CC[C@@H](C#N)NC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1C	ZINC000123768361	495183618	/nfs/dbraw/zinc/18/36/18/495183618.db2.gz	CCCSOKFTSHIKNX-HNNXBMFYSA-N	-1	1	371.462	3.136	10	30		FGEEMM
N#Cc1cnc([N-]c2ncnc3[nH]c(-c4c(F)cccc4Cl)nc32)cn1	ZINC000098178690	222229932	/nfs/dbraw/zinc/22/99/32/222229932.db2.gz	SDUURQCAIONEIM-UHFFFAOYSA-N	-1	1	366.747	3.218	10	30		FGEEMM
N#CC(=N[N-]c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1cccs1	ZINC000254400248	526429716	/nfs/dbraw/zinc/42/97/16/526429716.db2.gz	ZRHBALBMGAZGOA-UHFFFAOYSA-N	-1	1	359.354	3.490	10	30		FGEEMM
N#C[C@H](C(=O)[C@H]1C[C@H]1C1CC1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3	ZINC000253551817	713675297	/nfs/dbraw/zinc/67/52/97/713675297.db2.gz	JYZQRFZAXIYUIR-RWMBFGLXSA-N	-1	1	353.447	3.498	10	30		FGEEMM
C=CCN1C(=O)C(=Cc2cccc(OC)c2OC(C)C)C(=O)[N-]C1=S	ZINC000096476613	700459293	/nfs/dbraw/zinc/45/92/93/700459293.db2.gz	XEVNAXYYHJXAMM-RAXLEYEMSA-N	-1	1	360.435	3.135	10	30		FGEEMM
C[C@@H]1CC[C@H](C(=O)[C@H](C#N)c2nc(=O)c3c4c(sc3[n-]2)CCCC4)O1	ZINC000253553471	713675255	/nfs/dbraw/zinc/67/52/55/713675255.db2.gz	VNEFMOWFORZDEB-ADEWGFFLSA-N	-1	1	357.435	3.019	10	30		FGEEMM
C=CCN1C(=O)C(=Cc2cc(Br)cs2)C(=O)[N-]C1=S	ZINC000096476624	700459322	/nfs/dbraw/zinc/45/93/22/700459322.db2.gz	ARWQAVMIJZRRQL-UITAMQMPSA-N	-1	1	357.254	3.164	10	30		FGEEMM
CCCCCCCCOc1cccc(C=C2C(=O)[N-]C(=S)NC2=O)c1	ZINC000103602587	222339350	/nfs/dbraw/zinc/33/93/50/222339350.db2.gz	YOICTJCIIBXVKM-UHFFFAOYSA-N	-1	1	360.479	3.340	10	30		FGEEMM
N#Cc1cc(S(=O)(=O)[N-][C@H](Cc2ccccc2)C(F)(F)F)ccc1F	ZINC000121995230	494906276	/nfs/dbraw/zinc/90/62/76/494906276.db2.gz	VHYWEPRNIIGAOM-OAHLLOKOSA-N	-1	1	372.343	3.149	10	30		FGEEMM
C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C([O-])=C1C(=O)[C@H](CO)N(C)C1=O	ZINC000306147069	518549618	/nfs/dbraw/zinc/54/96/18/518549618.db2.gz	SLOQQJFOWFUUMP-GUSZGCBWSA-N	-1	1	373.493	3.021	10	30		FGEEMM
C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C([O-])N(C)[C@@H](CO)C1=O	ZINC000306147069	518549620	/nfs/dbraw/zinc/54/96/20/518549620.db2.gz	SLOQQJFOWFUUMP-GUSZGCBWSA-N	-1	1	373.493	3.021	10	30		FGEEMM
Cc1oc2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2c1C(=O)NO	ZINC000011615727	206284287	/nfs/dbraw/zinc/28/42/87/206284287.db2.gz	MTFMMRLPZKOMLX-UHFFFAOYSA-N	-1	1	374.418	3.278	10	30		FGEEMM
CSCC[C@H](NC(=O)c1ccc(C#N)c([O-])c1)c1nc2ccccc2[nH]1	ZINC000188311117	496748994	/nfs/dbraw/zinc/74/89/94/496748994.db2.gz	XHAITCUUQJZJSQ-INIZCTEOSA-N	-1	1	366.446	3.364	10	30		FGEEMM
COc1cc(S(=O)(=O)[N-]c2ccc(C(C)=O)cc2)ccc1NC(C)=O	ZINC000007052388	204288427	/nfs/dbraw/zinc/28/84/27/204288427.db2.gz	WDYSDAZZJJYCEO-UHFFFAOYSA-N	-1	1	362.407	3.307	10	30		FGEEMM
N#Cc1c(=O)[nH]c2c(c1-c1ccc(C(=O)[O-])cc1)CCc1c(O)cccc1-2	ZINC000299869548	497928066	/nfs/dbraw/zinc/92/80/66/497928066.db2.gz	UYJHHIPEOCYAED-UHFFFAOYSA-N	-1	1	358.353	3.495	10	30		FGEEMM
CC(C)(C)OC(=O)N1CCC[C@H](C(=O)Nc2n[n-]c(C(F)(F)F)n2)C1	ZINC000043997104	695799901	/nfs/dbraw/zinc/79/99/01/695799901.db2.gz	UDINOKDXWASYNE-QMMMGPOBSA-N	-1	1	363.340	3.059	10	30		FGEEMM
Nc1c(-c2nc3ccccc3s2)c([O-])cn1N=Cc1ccccc1Cl	ZINC000039963127	205047542	/nfs/dbraw/zinc/04/75/42/205047542.db2.gz	OOBBSNFSXGADPL-ZVBGSRNCSA-N	-1	1	368.849	3.496	10	30		FGEEMM
CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Nc1n[n-]c(C(F)(F)F)n1	ZINC000076947153	700244287	/nfs/dbraw/zinc/24/42/87/700244287.db2.gz	VTOFNJSFVNAMBK-HTQZYQBOSA-N	-1	1	365.356	3.351	10	30		FGEEMM
N#C[C@H](C(=O)[C@@H]1C[C@@H]1C1CC1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3	ZINC000176083463	705571329	/nfs/dbraw/zinc/57/13/29/705571329.db2.gz	JYZQRFZAXIYUIR-JHJVBQTASA-N	-1	1	353.447	3.086	10	30		FGEEMM
N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@@H](Cc1ccccc1)C(F)(F)F	ZINC000126874464	494853273	/nfs/dbraw/zinc/85/32/73/494853273.db2.gz	JYJCWGZEPGRHNC-HNNXBMFYSA-N	-1	1	372.343	3.149	10	30		FGEEMM
N#Cc1ccccc1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(F)(F)F	ZINC000126876523	494854653	/nfs/dbraw/zinc/85/46/53/494854653.db2.gz	GCODJCUPTHGEPO-OAHLLOKOSA-N	-1	1	354.353	3.010	10	30		FGEEMM
CCOc1c(I)cc(Br)cc1/C=N/[O-]	ZINC000013747791	211057015	/nfs/dbraw/zinc/05/70/15/211057015.db2.gz	VMXWRRZLWDKFQF-LFYBBSHMSA-N	-1	1	369.984	3.261	10	30		FGEEMM
N#Cc1cc(F)ccc1S(=O)(=O)[N-][C@H](Cc1ccccc1)C(F)(F)F	ZINC000126874709	494853615	/nfs/dbraw/zinc/85/36/15/494853615.db2.gz	JYJCWGZEPGRHNC-OAHLLOKOSA-N	-1	1	372.343	3.149	10	30		FGEEMM
Cc1cc(O)c2c(c1)C(=O)C=C(c1c(C)cc([O-])c3c1C(=O)C=CC3=O)C2=O	ZINC000043587421	571763814	/nfs/dbraw/zinc/76/38/14/571763814.db2.gz	LZAXNDGRDVWTFX-UHFFFAOYSA-N	-1	1	374.348	3.112	10	30	endogenous,in-man	FGEEMM
C=CCN(CC=C)C(=O)c1cccc(S(=O)(=O)[N-]c2ccccc2)c1	ZINC000047156130	210060004	/nfs/dbraw/zinc/06/00/04/210060004.db2.gz	LRWVEMFFNRQQSG-UHFFFAOYSA-N	-1	1	356.447	3.302	10	30		FGEEMM
COc1ccc2c(c1)[C@]1(C[C@@H]1C(=O)Nc1n[n-]c(C(F)(F)F)n1)CCO2	ZINC000328602115	498871122	/nfs/dbraw/zinc/87/11/22/498871122.db2.gz	AGFNNSUGMYVEMK-MEBBXXQBSA-N	-1	1	368.315	3.161	10	30		FGEEMM
O=C([O-])c1ccc(N=C2NC(=O)C(=Cc3nc4ccccc4[nH]3)S2)cc1	ZINC000016936533	211173550	/nfs/dbraw/zinc/17/35/50/211173550.db2.gz	ZCJMVQSHCAMVLU-ZROIWOOFSA-N	-1	1	364.386	3.153	10	30		FGEEMM
O=c1[n-]c(=S)[nH]c(N=Cc2ccccc2O)c1N=Cc1ccccc1O	ZINC000584660030	507436368	/nfs/dbraw/zinc/43/63/68/507436368.db2.gz	BLNMASBGCLFEJS-LQGKIZFRSA-N	-1	1	366.402	3.383	10	30		FGEEMM
O=C(/C=C/c1ccc([N-]S(=O)(=O)c2cccc3ccccc32)cc1)NO	ZINC000013493380	220069412	/nfs/dbraw/zinc/06/94/12/220069412.db2.gz	ISHCSRKCMDQJLZ-JLHYYAGUSA-N	-1	1	368.414	3.159	10	30		FGEEMM
C=CCN1C(=O)C(=Cc2ccc(Br)cc2)C(=O)[N-]C1=S	ZINC000020160841	263378984	/nfs/dbraw/zinc/37/89/84/263378984.db2.gz	YNDRQSJWJKTOFC-DHZHZOJOSA-N	-1	1	351.225	3.102	10	30		FGEEMM
N#C[C@H](C(=O)[C@@H]1C[C@H]1C1CC1)c1nc(=O)c2c3c(sc2[n-]1)CCCC3	ZINC000253551818	713675242	/nfs/dbraw/zinc/67/52/42/713675242.db2.gz	JYZQRFZAXIYUIR-YNEHKIRRSA-N	-1	1	353.447	3.498	10	30		FGEEMM
C/C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C([O-])=C1C(=O)[C@@H](CO)N(C)C1=O	ZINC000306147070	518565486	/nfs/dbraw/zinc/56/54/86/518565486.db2.gz	SLOQQJFOWFUUMP-UYZRTPAHSA-N	-1	1	373.493	3.021	10	30		FGEEMM
C/C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C([O-])N(C)[C@H](CO)C1=O	ZINC000306147070	518565493	/nfs/dbraw/zinc/56/54/93/518565493.db2.gz	SLOQQJFOWFUUMP-UYZRTPAHSA-N	-1	1	373.493	3.021	10	30		FGEEMM
C=CCN1C(=O)C(=Cc2cc(OC)c(OC)cc2Cl)C(=O)[N-]C1=S	ZINC000096476623	700459308	/nfs/dbraw/zinc/45/93/08/700459308.db2.gz	JOMAKXRNNYHZOJ-POHAHGRESA-N	-1	1	366.826	3.010	10	30		FGEEMM