smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#Cc1nnn(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c1N	ZINC000001440668	132303794	/nfs/dbraw/zinc/30/37/94/132303794.db2.gz	MOCPNPSMNGINAX-UHFFFAOYSA-N	0	0	358.366	-1.421	40	30		FAEBRN
C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)OC=C2C(=O)OCC[C@]21O	ZINC000001531588	483193963	/nfs/dbraw/zinc/19/39/63/483193963.db2.gz	HEYZWPRKKUGDCR-GUMJIWCOSA-N	0	0	374.342	-2.477	40	30		FAEBRN
CS(=O)(=O)OCC(=O)NCC(O)CNC(=O)COS(C)(=O)=O	ZINC000001637920	525229593	/nfs/dbraw/zinc/22/95/93/525229593.db2.gz	IOUHBEPSOSJJBK-UHFFFAOYSA-N	0	0	362.382	-3.468	40	30		FAEBRN
N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@@H]2[C@H](OCC(N)=O)CO[C@H]12	ZINC000004222760	206172921	/nfs/dbraw/zinc/17/29/21/206172921.db2.gz	HQXNJVWIZWPDRC-RBDSIQFVSA-N	0	0	367.383	-1.127	40	30	biogenic,in-vitro	FAEBRN
CS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O	ZINC000004743771	482532856	/nfs/dbraw/zinc/53/28/56/482532856.db2.gz	MUNZWIZCPMJHOK-XJCFNFQFSA-N	0	0	361.336	-2.703	40	30		FAEBRN
CS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H]1O	ZINC000004743772	204159929	/nfs/dbraw/zinc/15/99/29/204159929.db2.gz	MUNZWIZCPMJHOK-SXVXDFOESA-N	0	0	361.336	-2.703	40	30		FAEBRN
CS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H]1O	ZINC000004743774	207044663	/nfs/dbraw/zinc/04/46/63/207044663.db2.gz	MUNZWIZCPMJHOK-UHTZMRCNSA-N	0	0	361.336	-2.703	40	30		FAEBRN
CS(=O)(=O)OC[C@@H]1O[C@@H](n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H]1O	ZINC000004743775	204160681	/nfs/dbraw/zinc/16/06/81/204160681.db2.gz	MUNZWIZCPMJHOK-PERBPWGJSA-N	0	0	361.336	-2.703	40	30		FAEBRN
CNC(=S)N/N=C\Cn1ccc(=O)n(C/C=N\NC(=S)NC)c1=O	ZINC000004921529	482532600	/nfs/dbraw/zinc/53/26/00/482532600.db2.gz	BSUPTPVXXRJMQY-MZRALVGYSA-N	0	0	370.464	-1.831	40	30		FAEBRN
C=CCNC(=S)NCC(=O)NCCNC(=O)CNC(=S)NCC=C	ZINC000005377333	483131602	/nfs/dbraw/zinc/13/16/02/483131602.db2.gz	UGJUXDJTGCBMHX-UHFFFAOYSA-N	0	0	372.520	-1.481	40	30		FAEBRN
CC(C)C[C@H](NC(=O)[C@@H](CS)NC(=O)CN1C(=O)CCC1=O)C(N)=O	ZINC000005395405	207099122	/nfs/dbraw/zinc/09/91/22/207099122.db2.gz	DYGJHVLMTIOZDB-VHSXEESVSA-N	0	0	372.447	-1.434	40	30		FAEBRN
CC(C)C[C@@H](NC(=O)[C@@H](CS)NC(=O)CN1C(=O)CCC1=O)C(N)=O	ZINC000005395406	207098210	/nfs/dbraw/zinc/09/82/10/207098210.db2.gz	DYGJHVLMTIOZDB-NXEZZACHSA-N	0	0	372.447	-1.434	40	30		FAEBRN
CC(C)C[C@H](NC(=O)[C@H](CS)NC(=O)CN1C(=O)CCC1=O)C(N)=O	ZINC000005395407	482534052	/nfs/dbraw/zinc/53/40/52/482534052.db2.gz	DYGJHVLMTIOZDB-UWVGGRQHSA-N	0	0	372.447	-1.434	40	30		FAEBRN
CC(C)C[C@@H](NC(=O)[C@H](CS)NC(=O)CN1C(=O)CCC1=O)C(N)=O	ZINC000005395408	204207167	/nfs/dbraw/zinc/20/71/67/204207167.db2.gz	DYGJHVLMTIOZDB-ZJUUUORDSA-N	0	0	372.447	-1.434	40	30		FAEBRN
Cc1c(C#N)c(N)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N	ZINC000005540503	204215120	/nfs/dbraw/zinc/21/51/20/204215120.db2.gz	RKSOEBDZHXLQPS-KSLZLVKMSA-N	0	0	352.372	-1.176	40	30		FAEBRN
Cc1c(C#N)c(N)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(=S)c1C#N	ZINC000005540504	207105198	/nfs/dbraw/zinc/10/51/98/207105198.db2.gz	RKSOEBDZHXLQPS-ZZZDWPBISA-N	0	0	352.372	-1.176	40	30		FAEBRN
Cc1c(C#N)c(N)n([C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N	ZINC000005540506	207105047	/nfs/dbraw/zinc/10/50/47/207105047.db2.gz	RKSOEBDZHXLQPS-YHMTXAQFSA-N	0	0	352.372	-1.176	40	30		FAEBRN
Cc1c(C#N)c(N)n([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(=S)c1C#N	ZINC000005540508	204214799	/nfs/dbraw/zinc/21/47/99/204214799.db2.gz	RKSOEBDZHXLQPS-FTEPDLOASA-N	0	0	352.372	-1.176	40	30		FAEBRN
O=C1C=Cc2[nH]cc(/C=C\NC[C@]3(O)OC[C@@H](O)[C@@H](O)[C@H]3O)c2C1=O	ZINC000005567548	526960061	/nfs/dbraw/zinc/96/00/61/526960061.db2.gz	LLGJQUQOLNBXBT-PFOULAAOSA-N	0	0	350.327	-1.845	40	30		FAEBRN
CN(C)c1nc(N=NC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)nc(N(C)C)n1	ZINC000005648781	522331819	/nfs/dbraw/zinc/33/18/19/522331819.db2.gz	MWFIHLGCENKXIH-ZPSTXEOISA-N	0	0	359.387	-3.163	40	30		FAEBRN
CN(C)c1nc(N=NC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)nc(N(C)C)n1	ZINC000005648784	522330789	/nfs/dbraw/zinc/33/07/89/522330789.db2.gz	MWFIHLGCENKXIH-QXLBVRHKSA-N	0	0	359.387	-3.163	40	30		FAEBRN
COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(/C=N/O)c(=O)n1C	ZINC000005760139	482533832	/nfs/dbraw/zinc/53/38/32/482533832.db2.gz	CDNBQQGZZJBNQL-LKLXIRILSA-N	0	0	360.323	-3.191	40	30		FAEBRN
COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)c(/C=N/O)c(=O)n1C	ZINC000005760141	524987411	/nfs/dbraw/zinc/98/74/11/524987411.db2.gz	CDNBQQGZZJBNQL-VLMOPZSUSA-N	0	0	360.323	-3.191	40	30		FAEBRN
O=C1N=C(N=NC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)NC1=Cc1ccccc1	ZINC000006514152	482536054	/nfs/dbraw/zinc/53/60/54/482536054.db2.gz	KPQYCCFPBRDIQP-QIFAIPRPSA-N	0	0	364.358	-2.475	40	30		FAEBRN
O=C1C=Cc2[nH]cc(/C=C/NC[C@@]3(O)OC[C@@H](O)[C@@H](O)[C@H]3O)c2C1=O	ZINC000008655255	526960870	/nfs/dbraw/zinc/96/08/70/526960870.db2.gz	LLGJQUQOLNBXBT-FAGVEOQPSA-N	0	0	350.327	-1.845	40	30		FAEBRN
O=C1NC(N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)=N/C1=C\c1ccccc1	ZINC000008665848	527057904	/nfs/dbraw/zinc/05/79/04/527057904.db2.gz	KPQYCCFPBRDIQP-FRYNOQOPSA-N	0	0	364.358	-2.475	40	30		FAEBRN
O=C1NC(N/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)=N/C1=C/c1ccccc1	ZINC000008665849	527057433	/nfs/dbraw/zinc/05/74/33/527057433.db2.gz	KPQYCCFPBRDIQP-VVSMZBAXSA-N	0	0	364.358	-2.475	40	30		FAEBRN
C#CCNC(=O)C[C@@H]1O[C@H](CNS(=O)(=O)c2ccccc2)[C@@H](O)[C@H]1O	ZINC000012603771	220013268	/nfs/dbraw/zinc/01/32/68/220013268.db2.gz	KMMUIMIGUCGPKV-LQKXBSAESA-N	0	0	368.411	-1.406	40	30	biogenic,in-vitro	FAEBRN
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1NOC(=O)Nc1ccccc1	ZINC000016051868	211153075	/nfs/dbraw/zinc/15/30/75/211153075.db2.gz	BBEBTBDOQNIYPZ-KSTCHIGDSA-N	0	0	355.347	-1.317	40	30		FAEBRN
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1NOC(=O)Nc1ccccc1	ZINC000016051869	220177642	/nfs/dbraw/zinc/17/76/42/220177642.db2.gz	BBEBTBDOQNIYPZ-DHGKCCLASA-N	0	0	355.347	-1.317	40	30		FAEBRN
CNC(=S)N/N=C/Cn1ccc(=O)n(C/C=N/NC(=S)NC)c1=O	ZINC000017013782	482546281	/nfs/dbraw/zinc/54/62/81/482546281.db2.gz	BSUPTPVXXRJMQY-PGCXOTJKSA-N	0	0	370.464	-1.831	40	30		FAEBRN
CNC(=S)N/N=C/Cn1ccc(=O)n(C/C=N\NC(=S)NC)c1=O	ZINC000017377242	220215178	/nfs/dbraw/zinc/21/51/78/220215178.db2.gz	BSUPTPVXXRJMQY-VNDGYSQBSA-N	0	0	370.464	-1.831	40	30		FAEBRN
CNC(=S)N/N=C/Cn1c(=O)ccn(C/C=N\NC(=S)NC)c1=O	ZINC000017377244	207620296	/nfs/dbraw/zinc/62/02/96/207620296.db2.gz	BSUPTPVXXRJMQY-PEKKIUAKSA-N	0	0	370.464	-1.831	40	30		FAEBRN
NC(=S)NNCC(NNC(N)=S)[C@@H](O)C(=O)C(=O)[C@@H](O)CO	ZINC000018100945	482547031	/nfs/dbraw/zinc/54/70/31/482547031.db2.gz	XCIDFZPEROJFNJ-KWJVTVNOSA-N	0	0	354.414	-4.570	40	30		FAEBRN
CCOC(=O)C(c1nnc2c(N)nc3nonc3n21)([N+](=O)[O-])[N+](=O)[O-]	ZINC000019333552	482547226	/nfs/dbraw/zinc/54/72/26/482547226.db2.gz	ARVWQIXLGLRAEY-UHFFFAOYSA-N	0	0	353.211	-1.488	40	30		FAEBRN
C=CCNC(=O)N[C@@H]1[C@H]2CO[C@H](O2)[C@H](N2CCN(C(C)=O)CC2)[C@H]1O	ZINC000020463702	220327363	/nfs/dbraw/zinc/32/73/63/220327363.db2.gz	MIPXNSKMRXZUPQ-ARILJUKYSA-N	0	0	354.407	-1.511	40	30	biogenic,in-vitro	FAEBRN
O=C1NC(N/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)=N/C1=C\c1ccccc1	ZINC000031871601	263392118	/nfs/dbraw/zinc/39/21/18/263392118.db2.gz	KPQYCCFPBRDIQP-FWKBGINHSA-N	0	0	364.358	-2.475	40	30		FAEBRN
O=C(C=C1NC(=O)SC1=O)NCCNC(=O)C=C1SC(=O)NC1=O	ZINC000032597750	527651914	/nfs/dbraw/zinc/65/19/14/527651914.db2.gz	NRMWEIZYCRPPKB-GLIMQPGKSA-N	0	0	370.368	-1.047	40	30		FAEBRN
N/C(=N\NC1=c2cc(Br)ccc2=NC1=O)c1nonc1N	ZINC000038166538	482565274	/nfs/dbraw/zinc/56/52/74/482565274.db2.gz	COHRGBDKCLUNGJ-UHFFFAOYSA-N	0	0	350.136	-1.408	40	30		FAEBRN
CN(C)c1nc(N=NC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)nc(N(C)C)n1	ZINC000038797013	522328717	/nfs/dbraw/zinc/32/87/17/522328717.db2.gz	MWFIHLGCENKXIH-QFPUCQTMSA-N	0	0	359.387	-3.163	40	30		FAEBRN
CN(C)c1nc(N=NC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO)nc(N(C)C)n1	ZINC000038797016	522326592	/nfs/dbraw/zinc/32/65/92/522326592.db2.gz	MWFIHLGCENKXIH-NDKQZURJSA-N	0	0	359.387	-3.163	40	30		FAEBRN
COc1ccc(S(=O)(=O)N=C2NCN(C(C)(CO)CO)CN2)cc1	ZINC000040387098	525049521	/nfs/dbraw/zinc/04/95/21/525049521.db2.gz	QIIHUUIFXQYAIL-UHFFFAOYSA-N	0	0	358.420	-1.107	40	30		FAEBRN
CCOC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@H](N)C(=O)OCC	ZINC000071788344	571166787	/nfs/dbraw/zinc/16/67/87/571166787.db2.gz	IYXATRBAHYMOQL-UWVGGRQHSA-N	0	0	363.436	-1.249	40	30		FAEBRN
CS(=O)(=O)OCCOCCOCCOCCOS(C)(=O)=O	ZINC000072399473	571190847	/nfs/dbraw/zinc/19/08/47/571190847.db2.gz	GKMDADHKHXRPPF-UHFFFAOYSA-N	0	0	350.411	-1.011	40	30	in-vitro	FAEBRN
CS(=O)(=O)C1(Br)S(=O)(=O)OCCOS1(=O)=O	ZINC000073352917	571201021	/nfs/dbraw/zinc/20/10/21/571201021.db2.gz	KGURBLIMPNLTMZ-UHFFFAOYSA-N	0	0	359.197	-1.256	40	30		FAEBRN
C=C[C@@H]1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)OCC[C@@]21O	ZINC000085599241	483338564	/nfs/dbraw/zinc/33/85/64/483338564.db2.gz	HEYZWPRKKUGDCR-CUNYAGRZSA-N	0	0	374.342	-2.477	40	30		FAEBRN
C=C[C@H]1[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)OCC[C@@]21O	ZINC000085599242	483338467	/nfs/dbraw/zinc/33/84/67/483338467.db2.gz	HEYZWPRKKUGDCR-XIISJHMDSA-N	0	0	374.342	-2.477	40	30		FAEBRN
C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)OCC[C@@]21O	ZINC000085599244	483338448	/nfs/dbraw/zinc/33/84/48/483338448.db2.gz	HEYZWPRKKUGDCR-JNHPIMPKSA-N	0	0	374.342	-2.477	40	30		FAEBRN
C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C2C(=O)OCC[C@@]21O	ZINC000085599246	483338305	/nfs/dbraw/zinc/33/83/05/483338305.db2.gz	HEYZWPRKKUGDCR-IBPALBMNSA-N	0	0	374.342	-2.477	40	30	biogenic,in-vitro	FAEBRN
CO[C@H]1OC[C@@H](OS(C)(=O)=O)[C@@H](NC(C)=O)[C@H]1OS(C)(=O)=O	ZINC000085891224	482626487	/nfs/dbraw/zinc/62/64/87/482626487.db2.gz	MVBQDYJUAUZNRD-KYXWUPHJSA-N	0	0	361.394	-1.817	40	30		FAEBRN
CO[C@H]1OC[C@@H](OS(C)(=O)=O)[C@H](NC(C)=O)[C@H]1OS(C)(=O)=O	ZINC000085891226	482626786	/nfs/dbraw/zinc/62/67/86/482626786.db2.gz	MVBQDYJUAUZNRD-RGOKHQFPSA-N	0	0	361.394	-1.817	40	30		FAEBRN
CO[C@H]1OC[C@H](OS(C)(=O)=O)[C@@H](NC(C)=O)[C@H]1OS(C)(=O)=O	ZINC000085891229	205663179	/nfs/dbraw/zinc/66/31/79/205663179.db2.gz	MVBQDYJUAUZNRD-JLIMGVALSA-N	0	0	361.394	-1.817	40	30		FAEBRN
CO[C@H]1OC[C@H](OS(C)(=O)=O)[C@H](NC(C)=O)[C@H]1OS(C)(=O)=O	ZINC000085891234	482626992	/nfs/dbraw/zinc/62/69/92/482626992.db2.gz	MVBQDYJUAUZNRD-QEYWKRMJSA-N	0	0	361.394	-1.817	40	30		FAEBRN
COc1cc(/C=C/C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O)ccc1O	ZINC000087493018	521937802	/nfs/dbraw/zinc/93/78/02/521937802.db2.gz	SQBITMSCIPALTP-LFJMMHPDSA-N	0	0	356.327	-1.400	40	30		FAEBRN
CC(=O)O[C@H]1[C@H](O)[C@@H]2O[C@H]3CC(C)C(=O)C(=O)[C@@]3(CO)[C@@]1(C)[C@@]21CO1	ZINC000095868075	209086555	/nfs/dbraw/zinc/08/65/55/209086555.db2.gz	XGCUCFKWVIWWNW-YGHQNJFPSA-N	0	0	354.355	-1.296	40	30		FAEBRN
O=C(CCOCCOCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O	ZINC000097950149	483691681	/nfs/dbraw/zinc/69/16/81/483691681.db2.gz	KMEJZQCDHANYJV-UHFFFAOYSA-N	0	0	354.315	-1.058	40	30		FAEBRN
CC(=O)O[C@H]1[C@H](O)[C@@H]2O[C@H]3CC(C)C(=O)C(=O)[C@@]3(CO)[C@@]1(C)[C@@]21CO1	ZINC000100114464	209209498	/nfs/dbraw/zinc/20/94/98/209209498.db2.gz	XGCUCFKWVIWWNW-AWIJVURKSA-N	0	0	354.355	-1.296	40	30		FAEBRN
CS(=O)(=O)OC[C@H]1OCO[C@H]1[C@H]1OCO[C@H]1COS(C)(=O)=O	ZINC000104105088	222349763	/nfs/dbraw/zinc/34/97/63/222349763.db2.gz	KKCGDOWAQNCEJB-YNFQOJQRSA-N	0	0	362.378	-1.578	40	30		FAEBRN
CS(=O)(=O)OC[C@@H]1OCO[C@H]1[C@H]1OCO[C@H]1COS(C)(=O)=O	ZINC000104105094	222350034	/nfs/dbraw/zinc/35/00/34/222350034.db2.gz	KKCGDOWAQNCEJB-AATLWQCWSA-N	0	0	362.378	-1.578	40	30		FAEBRN
CS(=O)(=O)OC[C@H]1OCO[C@@H]1[C@H]1OCO[C@H]1COS(C)(=O)=O	ZINC000104105098	205997988	/nfs/dbraw/zinc/99/79/88/205997988.db2.gz	KKCGDOWAQNCEJB-JXUBOQSCSA-N	0	0	362.378	-1.578	40	30		FAEBRN
CS(=O)(=O)OC[C@@H]1OCO[C@@H]1[C@H]1OCO[C@H]1COS(C)(=O)=O	ZINC000104105102	222350890	/nfs/dbraw/zinc/35/08/90/222350890.db2.gz	KKCGDOWAQNCEJB-XKNYDFJKSA-N	0	0	362.378	-1.578	40	30		FAEBRN
NC(=S)NNCC(NNC(N)=S)[C@@H](O)C(=O)C(=O)[C@@H](O)CO	ZINC000104122760	222350615	/nfs/dbraw/zinc/35/06/15/222350615.db2.gz	XCIDFZPEROJFNJ-PQQGXITLSA-N	0	0	354.414	-4.570	40	30		FAEBRN
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