smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCC[N@H+]3[C@H]([C@@H]4C[C@@H](C)C(=O)O4)CC[C@@]132	ZINC000257542540	560041841	/nfs/dbraw/zinc/04/18/41/560041841.db2.gz	SKYPPFSYUDCEQR-JXGCQWDWSA-N	1	1	415.486	2.440	40	30	biogenic,in-vitro	HEEBMO
C#CCOc1ccc(C(=O)N[C@@H]2C[N@@H+](Cc3cccc(OC)c3)CCC[C@H]2O)cc1	ZINC000015672084	560230318	/nfs/dbraw/zinc/23/03/18/560230318.db2.gz	KMXFURHJWWTNHS-DHIUTWEWSA-N	1	1	408.498	2.463	40	30	biogenic,in-vitro	HEEBMO
C=CC[NH+]1CCN([C@H](c2nnnn2C[C@@H]2CCCO2)c2ccc(Cl)cc2)CC1	ZINC000020140771	560881420	/nfs/dbraw/zinc/88/14/20/560881420.db2.gz	XNHVCGDGGSNXDX-OALUTQOASA-N	1	1	402.930	2.399	40	30		HEEBMO
C#CCOc1cccc(C[N@@H+]2C[C@@H]3CC[C@@](O)(c4cnc(OC)nc4OC)[C@@H]3C2)c1	ZINC000019594864	569018169	/nfs/dbraw/zinc/01/81/69/569018169.db2.gz	ZKBSUJATMYXJFI-XTQVGHSUSA-N	1	1	409.486	2.235	40	30		HEEBMO
COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCC[N@H+]3[C@H]([C@@H]4C[C@@H](C)C(=O)O4)CC[C@]132	ZINC000086024352	560066023	/nfs/dbraw/zinc/06/60/23/560066023.db2.gz	SKYPPFSYUDCEQR-ONUQNYFLSA-N	1	1	415.486	2.440	40	30	biogenic,in-vitro	HEEBMO
N#Cc1cc(F)ccc1C[N@H+]1CCC[C@]12CCCN(C(=O)CN1CCOCC1)CC2	ZINC000585100827	568742232	/nfs/dbraw/zinc/74/22/32/568742232.db2.gz	YCZDAQWBUCJMJR-QHCPKHFHSA-N	1	1	414.525	2.377	40	30		HEEBMO
COC(=O)c1cc(NC(=O)C[C@H]2[NH2+][C@H]3CCCC[C@@H]3NC2=O)cc(C(=O)OC)c1	ZINC000082056154	559036334	/nfs/dbraw/zinc/03/63/34/559036334.db2.gz	YGZSNFKLHOULJN-HRCADAONSA-N	1	1	403.435	2.477	40	30		HEEBMO
CC[NH+](CC)c1ccc(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000101319245	559146341	/nfs/dbraw/zinc/14/63/41/559146341.db2.gz	ZZYQEJQLRAHGMG-OOADYSHXSA-N	1	1	420.560	2.356	40	30		HEEBMO
Cc1ccc2nc(NCCNC(=S)NCCC[NH+]3CCOCC3)c(C#N)cc2c1	ZINC000020151298	568590428	/nfs/dbraw/zinc/59/04/28/568590428.db2.gz	ZOXNZDYCDGHIBG-UHFFFAOYSA-N	1	1	412.563	2.013	40	30		HEEBMO
C=CCn1c2ccccc2nc1N1CCC(C(=O)NCCC[NH+]2CCOCC2)CC1	ZINC000012116477	568993770	/nfs/dbraw/zinc/99/37/70/568993770.db2.gz	CFUIVEKOAHTOQH-UHFFFAOYSA-N	1	1	411.550	2.277	40	30		HEEBMO
CC[NH+](CC)c1ccc(N2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000101319242	559146365	/nfs/dbraw/zinc/14/63/65/559146365.db2.gz	ZZYQEJQLRAHGMG-GFGLJSBJSA-N	1	1	420.560	2.356	40	30		HEEBMO
C=CC[NH+]1CCN([C@@H](c2nnnn2C[C@@H]2CCCO2)c2ccc(Cl)cc2)CC1	ZINC000020140768	560881401	/nfs/dbraw/zinc/88/14/01/560881401.db2.gz	XNHVCGDGGSNXDX-RBUKOAKNSA-N	1	1	402.930	2.399	40	30		HEEBMO
C=CCC(O)(CC=C)CNC(=O)c1ccc2c(c1)nc1n(c2=O)CC[N@H+](C(C)C)CC1	ZINC000057762035	568496911	/nfs/dbraw/zinc/49/69/11/568496911.db2.gz	IQGSNSDUFIUDAI-UHFFFAOYSA-N	1	1	424.545	2.276	40	30		HEEBMO
C#CCNC(=O)c1sc2nc3n(c(=O)c2c1C)CC[N@H+](Cc1ccccc1)CC3	ZINC000019565181	569018117	/nfs/dbraw/zinc/01/81/17/569018117.db2.gz	BNZDWNQEUFOSDG-UHFFFAOYSA-N	1	1	406.511	2.188	40	30		HEEBMO
C#CCNC(=O)c1sc2nc3n(c(=O)c2c1C)CC[N@@H+](Cc1ccccc1)CC3	ZINC000019565181	569018118	/nfs/dbraw/zinc/01/81/18/569018118.db2.gz	BNZDWNQEUFOSDG-UHFFFAOYSA-N	1	1	406.511	2.188	40	30		HEEBMO
C=CC[NH+]1CCN([C@H](c2nnnn2C[C@H]2CCCO2)c2ccc(Cl)cc2)CC1	ZINC000020140777	560881448	/nfs/dbraw/zinc/88/14/48/560881448.db2.gz	XNHVCGDGGSNXDX-MOPGFXCFSA-N	1	1	402.930	2.399	40	30		HEEBMO
C=CCN(Cc1ccc(C(=O)N2CC[NH+](C)CC2)cc1)S(=O)(=O)c1ccccc1	ZINC000224472510	559239272	/nfs/dbraw/zinc/23/92/72/559239272.db2.gz	XHVPDBJETBGGEF-UHFFFAOYSA-N	1	1	413.543	2.451	40	30		HEEBMO
CC(=O)Nc1ccc(C#CC2(NC(=O)[C@H](C)C[NH+]3CCOCC3)CCCCC2)cn1	ZINC000019456302	569017908	/nfs/dbraw/zinc/01/79/08/569017908.db2.gz	QEQKQAQZPWKIGS-GOSISDBHSA-N	1	1	412.534	2.179	40	30		HEEBMO
C=CC[NH+]1CCN([C@@H](c2nnnn2C[C@H]2CCCO2)c2ccc(Cl)cc2)CC1	ZINC000020140774	560881428	/nfs/dbraw/zinc/88/14/28/560881428.db2.gz	XNHVCGDGGSNXDX-RTBURBONSA-N	1	1	402.930	2.399	40	30		HEEBMO
COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCC[N@H+]3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CC[C@@]132	ZINC000031495133	522648811	/nfs/dbraw/zinc/64/88/11/522648811.db2.gz	SKYPPFSYUDCEQR-NMXNWEJOSA-N	1	1	415.486	2.440	40	30	biogenic,in-vitro	HEEBMO
COC(=O)c1cc(NC(=O)C[C@H]2[NH2+][C@H]3CCCC[C@H]3NC2=O)cc(C(=O)OC)c1	ZINC000082056152	559036329	/nfs/dbraw/zinc/03/63/29/559036329.db2.gz	YGZSNFKLHOULJN-ARFHVFGLSA-N	1	1	403.435	2.477	40	30		HEEBMO
N#Cc1cc(F)ccc1C[N@H+]1CCC[C@@]12CCCN(C(=O)CN1CCOCC1)CC2	ZINC000585100826	568742218	/nfs/dbraw/zinc/74/22/18/568742218.db2.gz	YCZDAQWBUCJMJR-HSZRJFAPSA-N	1	1	414.525	2.377	40	30		HEEBMO
C=C(C)CN1[NH+]=C(C)Cn2c1nc1c2c(=O)n(Cc2cc(C)ccc2C)c(=O)n1C	ZINC000010362603	568988817	/nfs/dbraw/zinc/98/88/17/568988817.db2.gz	FYIYOMDVLGVQDQ-UHFFFAOYSA-N	1	1	406.490	2.334	40	30		HEEBMO
Cc1ccc2cc(C#N)c(NCCNC(=S)NCCC[NH+]3CCOCC3)nc2c1	ZINC000013555952	560815724	/nfs/dbraw/zinc/81/57/24/560815724.db2.gz	BYPBUCYYZAEHDB-UHFFFAOYSA-N	1	1	412.563	2.425	40	30		HEEBMO
COc1cccc(C(=O)Cc2nc3ccc(C(=O)N4CC[NH+](C)CC4)cc3[nH]c2=O)c1	ZINC000016189085	558776922	/nfs/dbraw/zinc/77/69/22/558776922.db2.gz	LUHQSYZPFVMHAG-ZHZULCJRSA-N	1	1	420.469	2.214	40	30		HEEBMO
C=CC[N@H+]1C[C@@H]2CN(C(=O)c3cn(C)nc3C(F)F)CCC[C@]2(C(=O)OCC)C1	ZINC000585108038	559029897	/nfs/dbraw/zinc/02/98/97/559029897.db2.gz	GCAJMPWJBQZKCK-VLIAUNLRSA-N	1	1	410.465	2.261	40	30		HEEBMO
Cc1cccc2cc(C#N)c(NCCNC(=S)NCCC[NH+]3CCOCC3)nc12	ZINC000020151295	560881694	/nfs/dbraw/zinc/88/16/94/560881694.db2.gz	MMDYELLRHZIODZ-UHFFFAOYSA-N	1	1	412.563	2.425	40	30		HEEBMO
Cc1nn(-c2ccccc2)c(Cl)c1/C=N/NC(=S)NCCC[NH+]1CCOCC1	ZINC000021274108	527547034	/nfs/dbraw/zinc/54/70/34/527547034.db2.gz	UITHGXVFOZDONK-HYARGMPZSA-N	1	1	420.970	2.354	40	30		HEEBMO
N#Cc1cc(C[N@H+]2CC[C@@]3(C2)COCc2cnc(N4CCCC4=O)nc23)ccc1F	ZINC000247646417	559089602	/nfs/dbraw/zinc/08/96/02/559089602.db2.gz	KIMRHZKWGSFPMB-JOCHJYFZSA-N	1	1	407.449	2.288	40	30		HEEBMO
C=C(C)C[NH+]1CCN(CC(=O)N2C[C@@H](c3ccccc3)[C@H](c3csnn3)C2)CC1	ZINC000023089282	518603812	/nfs/dbraw/zinc/60/38/12/518603812.db2.gz	KGBUEJWUXIYCBW-VQTJNVASSA-N	1	1	411.575	2.441	40	30		HEEBMO
COc1ccc2c(c1O)[C@]13CC[N@H+](C)[C@H](C2)[C@@]12C=CC(=O)[C@@H]3c1c2c(O)ccc1O	ZINC000004962184	557617470	/nfs/dbraw/zinc/61/74/70/557617470.db2.gz	GBGWHBWKYRGXRK-CTMCQALVSA-N	1	1	405.450	2.484	40	30		HEEBMO
CC[NH+](CC)c1ccc(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000101319244	559146362	/nfs/dbraw/zinc/14/63/62/559146362.db2.gz	ZZYQEJQLRAHGMG-JROKQLJMSA-N	1	1	420.560	2.356	40	30		HEEBMO
CCOC(=O)C=C(C)NC=C(C=[NH+]C(C)=CC(=O)OCC)n1cc([N+](=O)[O-])cn1	ZINC000020609011	520397913	/nfs/dbraw/zinc/39/79/13/520397913.db2.gz	VKCLRRXVMKVVCY-DADUVBRUSA-N	1	1	405.411	2.184	40	30		HEEBMO
COC1=C(C)C(=O)O[C@]12C(=O)C(C)=C1CCCC[N@H+]3[C@H]([C@@H]4C[C@H](C)C(=O)O4)CC[C@]132	ZINC000031495131	291206006	/nfs/dbraw/zinc/20/60/06/291206006.db2.gz	SKYPPFSYUDCEQR-IGDIMQITSA-N	1	1	415.486	2.440	40	30	biogenic,in-vitro	HEEBMO
N#Cc1cc(C[N@H+]2CC[C@]3(C2)COCc2cnc(N4CCCC4=O)nc23)ccc1F	ZINC000247646422	559089588	/nfs/dbraw/zinc/08/95/88/559089588.db2.gz	KIMRHZKWGSFPMB-QFIPXVFZSA-N	1	1	407.449	2.288	40	30		HEEBMO
CC[NH+](CC)c1ccc(N2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000101319243	559146397	/nfs/dbraw/zinc/14/63/97/559146397.db2.gz	ZZYQEJQLRAHGMG-SFEXGQDGSA-N	1	1	420.560	2.356	40	30		HEEBMO
CC(=O)Nc1ccc(C#CC2(NC(=O)[C@@H](C)C[NH+]3CCOCC3)CCCCC2)cn1	ZINC000019456300	569017922	/nfs/dbraw/zinc/01/79/22/569017922.db2.gz	QEQKQAQZPWKIGS-SFHVURJKSA-N	1	1	412.534	2.179	40	30		HEEBMO
CN1CCc2c(C#N)c(NC(=O)CN3CC[NH+](Cc4ccccc4)CC3)sc2C1	ZINC000408583857	569385989	/nfs/dbraw/zinc/38/59/89/569385989.db2.gz	XVUPZYUZGCVZEQ-UHFFFAOYSA-N	1	1	409.559	2.364	40	30		HEEBMO