smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[NH+](CC)CCOC(=O)[C@@]([S-])(c1ccccc1)C1CCCCC1	ZINC000004809399	520691830	/nfs/dbraw/zinc/69/18/30/520691830.db2.gz	VVXIYNUDHFDGOA-HXUWFJFHSA-N	0	3	349.540	4.277	40	30		EIEBHN
CCCCCCCCCCCC[NH2+]CCCN[C@H](C)CC(=O)[O-]	ZINC000008214377	563623536	/nfs/dbraw/zinc/62/35/36/563623536.db2.gz	KRGUCURBMCFAOW-GOSISDBHSA-N	0	3	328.541	4.340	40	30	in-man	EIEBHN
CCCCCCCCCCCCNCCC[NH2+][C@H](C)CC(=O)[O-]	ZINC000008214377	563623538	/nfs/dbraw/zinc/62/35/38/563623538.db2.gz	KRGUCURBMCFAOW-GOSISDBHSA-N	0	3	328.541	4.340	40	30	in-man	EIEBHN
CC(C)c1ccc([C@@H]2CC(=O)C3=CN[C@H]4CCCC[C@H]4N=C3C2)cc1	ZINC000035999506	563642988	/nfs/dbraw/zinc/64/29/88/563642988.db2.gz	WGTNDBJFAOBDBF-YSIASYRMSA-N	0	3	336.479	4.496	40	30		EIEBHN
C=CCNCc1cc(Cl)c(OCc2ccc(F)cc2)c(OC)c1	ZINC000008470236	564072435	/nfs/dbraw/zinc/07/24/35/564072435.db2.gz	PPPSAWJBINFYRA-UHFFFAOYSA-N	0	3	335.806	4.342	40	30		EIEBHN
C=CCOc1c(Cl)cc(CNCCc2ccccc2F)cc1OC	ZINC000022074600	519003333	/nfs/dbraw/zinc/00/33/33/519003333.db2.gz	PZQBFYXTEWVKDE-UHFFFAOYSA-N	0	3	349.833	4.385	40	30		EIEBHN
Cc1ccccc1NC(=O)C(=O)C(C#N)c1ccc(Cl)cc1Cl	ZINC000006491521	563569848	/nfs/dbraw/zinc/56/98/48/563569848.db2.gz	OZPYSWZKHQWNSL-ZDUSSCGKSA-N	0	3	347.201	4.117	40	30		EIEBHN
O=C(OC1(C#CCN2CCCCC2)CCCCC1)c1ccccc1	ZINC000000123383	563995869	/nfs/dbraw/zinc/99/58/69/563995869.db2.gz	IDXAAFHFSHXQDR-UHFFFAOYSA-N	0	3	325.452	4.036	40	30		EIEBHN
C=C[C@H](CN1CCCCC1)OC(=O)C(c1ccccc1)c1ccccc1	ZINC000004747907	519301007	/nfs/dbraw/zinc/30/10/07/519301007.db2.gz	NYKYETFDYULDMA-OAQYLSRUSA-N	0	3	349.474	4.402	40	30		EIEBHN
CCCCCNc1ccc(C#N)c(OCCN2CCCC[C@H]2C)c1	ZINC000004522451	563757273	/nfs/dbraw/zinc/75/72/73/563757273.db2.gz	GEBPRIZEKVVPEZ-QGZVFWFLSA-N	0	3	329.488	4.414	40	30		EIEBHN
C=CCN1[C@@H]2CCC[C@H]1CC(NC(=S)Nc1cccc(C)c1C)C2	ZINC000004857196	564005419	/nfs/dbraw/zinc/00/54/19/564005419.db2.gz	PZFHMZZFEJRUSX-AYHJJNSGSA-N	0	3	343.540	4.161	40	30		EIEBHN
CC1(C)CC(=O)C2=C(C1)O[C@@]1(NCc3ccccc3)CCC[C@@H]2C1	ZINC000068564704	563963241	/nfs/dbraw/zinc/96/32/41/563963241.db2.gz	WKUBPYDMKORRSH-IERDGZPVSA-N	0	3	325.452	4.336	40	30		EIEBHN
N#Cc1ccc2[nH]c([C@H]3CCN(Cc4ccccc4Cl)C3)nc2c1	ZINC000035446831	564083562	/nfs/dbraw/zinc/08/35/62/564083562.db2.gz	DTZFRIKHCNUTEA-HNNXBMFYSA-N	0	3	336.826	4.077	40	30	biogenic,in-vitro	EIEBHN
N=C(Nc1ccccc1)SCCSC(=N)Nc1ccccc1	ZINC000017289775	526828010	/nfs/dbraw/zinc/82/80/10/526828010.db2.gz	MSEHOXBNMYCQJH-UHFFFAOYSA-N	0	3	330.482	4.146	40	30		EIEBHN
O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N(CCc1ccccc1)Cc1ccccc1	ZINC000006927344	564015078	/nfs/dbraw/zinc/01/50/78/564015078.db2.gz	PSTFDYKKBTVVQV-JPKQVFOTSA-N	0	3	334.463	4.360	40	30		EIEBHN
CC1(C)CC(=O)C2=C(C1)O[C@]1(NCc3ccccc3)CCC[C@H]2C1	ZINC000068564706	215318703	/nfs/dbraw/zinc/31/87/03/215318703.db2.gz	WKUBPYDMKORRSH-HRAATJIYSA-N	0	3	325.452	4.336	40	30		EIEBHN
CCCCCCCCCCCC[NH2+]CCCN[C@@H](C)CC(=O)[O-]	ZINC000072266940	216086938	/nfs/dbraw/zinc/08/69/38/216086938.db2.gz	KRGUCURBMCFAOW-SFHVURJKSA-N	0	3	328.541	4.340	40	30	in-man	EIEBHN
CCCCCCCCCCCCNCCC[NH2+][C@@H](C)CC(=O)[O-]	ZINC000072266940	216086940	/nfs/dbraw/zinc/08/69/40/216086940.db2.gz	KRGUCURBMCFAOW-SFHVURJKSA-N	0	3	328.541	4.340	40	30	in-man	EIEBHN
Cc1ccccc1NC(=O)C(=O)C(C#N)c1ccc(Cl)cc1Cl	ZINC000001613832	563396518	/nfs/dbraw/zinc/39/65/18/563396518.db2.gz	OZPYSWZKHQWNSL-CYBMUJFWSA-N	0	3	347.201	4.117	40	30		EIEBHN
CCN(CC)CC#C[C@@]1(C)CC[C@H]2[C@@H](O1)c1ccccc1OC2(C)C	ZINC000000526526	563997522	/nfs/dbraw/zinc/99/75/22/563997522.db2.gz	DOIWRONTGHFXHW-VCOUNFBDSA-N	0	3	341.495	4.429	40	30		EIEBHN
OC(C#CCN1C2CCCC1CCC2)(c1ccccc1)c1ccccc1	ZINC000004559240	564070552	/nfs/dbraw/zinc/07/05/52/564070552.db2.gz	RABYOTWHKRTPHJ-UHFFFAOYSA-N	0	3	345.486	4.333	40	30		EIEBHN
CN1CCC(N=Nc2nc(-c3ccc4ccccc4c3)cs2)CC1	ZINC000005234212	563664954	/nfs/dbraw/zinc/66/49/54/563664954.db2.gz	SULFBWNPNXFYBF-UHFFFAOYSA-N	0	3	336.464	4.457	40	30		EIEBHN
C=CCOc1cccc(NC(=O)c2ccc(CN3CCCC3)cc2)c1	ZINC000010372044	564127821	/nfs/dbraw/zinc/12/78/21/564127821.db2.gz	CETIQBIMWKAHLQ-UHFFFAOYSA-N	0	3	336.435	4.100	40	30		EIEBHN
CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CCN3CCCC3)CC[C@@H]21	ZINC000004028193	210102978	/nfs/dbraw/zinc/10/29/78/210102978.db2.gz	JBOGVOUBSNYXLL-CZTZKLFOSA-N	0	3	339.479	4.183	40	30		EIEBHN
C=CCNCc1cc(Cl)c(OCc2ccccc2F)c(OC)c1	ZINC000008470471	258018101	/nfs/dbraw/zinc/01/81/01/258018101.db2.gz	NTQAEOJYKBRGQZ-UHFFFAOYSA-N	0	3	335.806	4.342	40	30		EIEBHN
C=C[C@@H](CN1CCCCC1)OC(=O)C(c1ccccc1)c1ccccc1	ZINC000005853051	519295069	/nfs/dbraw/zinc/29/50/69/519295069.db2.gz	NYKYETFDYULDMA-NRFANRHFSA-N	0	3	349.474	4.402	40	30		EIEBHN
CC[NH+](CC)CCOC(=O)[C@]([S-])(c1ccccc1)C1CCCCC1	ZINC000005420168	520691483	/nfs/dbraw/zinc/69/14/83/520691483.db2.gz	VVXIYNUDHFDGOA-FQEVSTJZSA-N	0	3	349.540	4.277	40	30		EIEBHN
O/N=C1/[C@H](N(CCc2ccccc2)Cc2ccccc2)[C@@H]2CC[C@H]1C2	ZINC000006927343	563592027	/nfs/dbraw/zinc/59/20/27/563592027.db2.gz	PSTFDYKKBTVVQV-OFAWVNTQSA-N	0	3	334.463	4.360	40	30		EIEBHN
CCN(CC)CC#C[C@@]1(C)CC[C@@H]2[C@@H](O1)c1ccccc1OC2(C)C	ZINC000004028342	210103350	/nfs/dbraw/zinc/10/33/50/210103350.db2.gz	DOIWRONTGHFXHW-CBQOVEMMSA-N	0	3	341.495	4.429	40	30		EIEBHN
CC(C)c1ccc([C@@H]2CC(=O)C3=CN[C@@H]4CCCC[C@@H]4N=C3C2)cc1	ZINC000227106142	564118346	/nfs/dbraw/zinc/11/83/46/564118346.db2.gz	WGTNDBJFAOBDBF-SXLOBPIMSA-N	0	3	336.479	4.496	40	30		EIEBHN
CCN(CC)CC#C[C@@]1(C)CC[C@H]2[C@H](O1)c1ccccc1OC2(C)C	ZINC000100744989	219105950	/nfs/dbraw/zinc/10/59/50/219105950.db2.gz	DOIWRONTGHFXHW-DWLFOUALSA-N	0	3	341.495	4.429	40	30		EIEBHN
C=C[C@H]1CN2CC[C@H]1C[C@@H]2CNC(=O)Nc1ccc(C(C)(C)C)cc1	ZINC000008300039	291004836	/nfs/dbraw/zinc/00/48/36/291004836.db2.gz	XMRWSUHUVBACJM-TXPKVOOTSA-N	0	3	341.499	4.002	40	30	biogenic,in-vitro	EIEBHN
C=CCc1cc(CN(C)Cc2cccc3ncccc23)cc(OC)c1O	ZINC000012191740	211315629	/nfs/dbraw/zinc/31/56/29/211315629.db2.gz	VXLDNXSTURWYBN-UHFFFAOYSA-N	0	3	348.446	4.310	40	30		EIEBHN
C=CCN1[C@@H]2CCC[C@H]1CC(NC(=S)Nc1cc(C)cc(C)c1)C2	ZINC000004857201	210303409	/nfs/dbraw/zinc/30/34/09/210303409.db2.gz	UWUFHNAKFMCLQU-YQQQUEKLSA-N	0	3	343.540	4.161	40	30		EIEBHN
Brc1cc(/C=N\C2CCCCC2)oc1N1CCCC1	ZINC000408850439	564007625	/nfs/dbraw/zinc/00/76/25/564007625.db2.gz	AETMOWGQUZTISS-BOPFTXTBSA-N	0	3	325.250	4.394	40	30		EIEBHN
C=CCNCc1cc(Br)ccc1OCc1ccccc1	ZINC000006855856	518953789	/nfs/dbraw/zinc/95/37/89/518953789.db2.gz	SDXPCTQUGJUYPJ-UHFFFAOYSA-N	0	3	332.241	4.304	40	30		EIEBHN
C=CCN1CCC2(CC1)C[C@H](Nc1cccnc1)c1ccccc1O2	ZINC000096079802	564066521	/nfs/dbraw/zinc/06/65/21/564066521.db2.gz	VCORJYJDMDHFCJ-IBGZPJMESA-N	0	3	335.451	4.038	40	30		EIEBHN
C[C@@H]1CCC[C@@H](C)N1CC#C[C@@](O)(c1ccccc1)C1CCCC1	ZINC000096194504	564145992	/nfs/dbraw/zinc/14/59/92/564145992.db2.gz	ATYQNPRNSQFWAE-WOIUINJBSA-N	0	3	325.496	4.331	40	30		EIEBHN
C=CCNCc1ccc(OCc2ccc(F)cc2Cl)c(OC)c1	ZINC000008471716	258017905	/nfs/dbraw/zinc/01/79/05/258017905.db2.gz	PAGNOGXWXQLUIV-UHFFFAOYSA-N	0	3	335.806	4.342	40	30		EIEBHN
COC(=O)C(C)(C)C#C/C=C/CN(C)Cc1cccc2ccccc21	ZINC000022054126	522749870	/nfs/dbraw/zinc/74/98/70/522749870.db2.gz	WMUIXNIIZJVJPG-WEVVVXLNSA-N	0	3	335.447	4.030	40	30	in-vitro	EIEBHN
C=CCN1CCC2(CC1)C[C@@H](Nc1cccnc1)c1ccccc1O2	ZINC000096079803	564066496	/nfs/dbraw/zinc/06/64/96/564066496.db2.gz	VCORJYJDMDHFCJ-LJQANCHMSA-N	0	3	335.451	4.038	40	30		EIEBHN
CC(C)c1ccc([C@@H]2CC(=O)C3=CN[C@H]4CCCC[C@@H]4N=C3C2)cc1	ZINC000017070770	564024821	/nfs/dbraw/zinc/02/48/21/564024821.db2.gz	WGTNDBJFAOBDBF-IHPCNDPISA-N	0	3	336.479	4.496	40	30		EIEBHN
CCCCCNc1ccc(C#N)c(OCCN2CCCC[C@@H]2C)c1	ZINC000001661194	564082095	/nfs/dbraw/zinc/08/20/95/564082095.db2.gz	GEBPRIZEKVVPEZ-KRWDZBQOSA-N	0	3	329.488	4.414	40	30		EIEBHN
CC1(C)Oc2ccccc2[C@H]2O[C@](C)(C#CCN3CCCC3)CC[C@H]21	ZINC000004028192	210103050	/nfs/dbraw/zinc/10/30/50/210103050.db2.gz	JBOGVOUBSNYXLL-SYYKKAFVSA-N	0	3	339.479	4.183	40	30		EIEBHN
CC1(C)Oc2ccccc2[C@@H]2O[C@](C)(C#CCN3CCCC3)CC[C@H]21	ZINC000012659565	564018772	/nfs/dbraw/zinc/01/87/72/564018772.db2.gz	JBOGVOUBSNYXLL-KAGYGMCKSA-N	0	3	339.479	4.183	40	30		EIEBHN
CC(C)c1ccc([C@@H]2CC(=O)C3=CN[C@@H]4CCCC[C@H]4N=C3C2)cc1	ZINC000250582760	1050121480	/nfs/dbraw/zinc/12/14/80/1050121480.db2.gz	WGTNDBJFAOBDBF-DFQSSKMNSA-N	0	3	336.479	4.496	40	30		EIEBHN
CC1CCN(Cc2ccc(C(=O)Nc3ccc(CC#N)cc3)cc2)CC1	ZINC000020041516	212097320	/nfs/dbraw/zinc/09/73/20/212097320.db2.gz	JAFBLBZKVCKXAZ-UHFFFAOYSA-N	0	3	347.462	4.237	40	30		EIEBHN
C=CCOc1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1	ZINC000010324070	564017312	/nfs/dbraw/zinc/01/73/12/564017312.db2.gz	KJCRZSZKACAEAY-UHFFFAOYSA-N	0	3	336.435	4.100	40	30		EIEBHN
C[C@@H]1CCC[C@H](C)N1CC#C[C@@](O)(c1ccccc1)C1CCCC1	ZINC000096194502	564145998	/nfs/dbraw/zinc/14/59/98/564145998.db2.gz	ATYQNPRNSQFWAE-XQBPLPMBSA-N	0	3	325.496	4.331	40	30		EIEBHN