smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CCCn1c(=O)cnc2cnc(N3CC[NH2+]CC3)nc21	ZINC000004238431	134647361	/nfs/dbraw/zinc/64/73/61/134647361.db2.gz	BFJZBGQUIPLOGF-UHFFFAOYSA-N	1	0	285.311	-0.490	1	30		CBEFRO
Cn1cc[n+](CCC[n+]2ccc(C(N)=O)cc2)c1C=N[O-]	ZINC000006068536	170173873	/nfs/dbraw/zinc/17/38/73/170173873.db2.gz	PBWHOQYZNBJILR-UHFFFAOYSA-P	1	0	289.339	-0.403	1	30		CBEFRO
CC[C@@H](C)C(NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385932	574417321	/nfs/dbraw/zinc/41/73/21/574417321.db2.gz	VYCIVOMGDDFUSX-HTQZYQBOSA-N	1	0	287.364	-0.185	1	30	endogenous,in-vitro	CBEFRO
CC[C@H](C)[C@H]([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100386974	574417749	/nfs/dbraw/zinc/41/77/49/574417749.db2.gz	RGSNZCDTMPKBOP-CBAPKCEASA-N	1	0	287.364	-0.185	1	30	endogenous,in-vitro	CBEFRO
CCS(=O)(=O)OCC[NH2+]CCOS(=O)(=O)CC	ZINC000095794001	185028298	/nfs/dbraw/zinc/02/82/98/185028298.db2.gz	MMZJYHXBQHSKEM-UHFFFAOYSA-N	1	0	289.375	-0.691	1	30		CBEFRO
N#C[C@@H]1CCCN1C(=O)CNC(=O)C1CC[NH2+]CC1	ZINC000169310694	188656603	/nfs/dbraw/zinc/65/66/03/188656603.db2.gz	AAKIUXAGDURVCO-NSHDSACASA-N	1	0	264.329	-0.383	1	30		CBEFRO
C[NH2+]CCCNC(=S)Cn1cc(C)c(=O)[nH]c1=O	ZINC000005892869	170150758	/nfs/dbraw/zinc/15/07/58/170150758.db2.gz	LPEXDPHRIUHRQW-UHFFFAOYSA-N	1	0	270.358	-0.217	1	30		CBEFRO
O=C(CCNC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)NO	ZINC000072105139	176316447	/nfs/dbraw/zinc/31/64/47/176316447.db2.gz	BXPPHRNVYYPWEJ-NSHDSACASA-N	1	0	263.297	-0.287	1	30		CBEFRO
CC(C)C(NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385996	574417397	/nfs/dbraw/zinc/41/73/97/574417397.db2.gz	NSYXUSUVQLLWEB-SSDOTTSWSA-N	1	0	273.337	-0.575	1	30	endogenous,in-vitro	CBEFRO
NC(=O)C[n+]1c2ccccc2n2c1SC[C@H](O)C2	ZINC000015974530	170684497	/nfs/dbraw/zinc/68/44/97/170684497.db2.gz	JMNXPRFZUKVNHT-MRVPVSSYSA-O	1	0	264.330	-0.119	3	30		CBEFRO
CC(C)C[C@@H]([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000069487278	574416012	/nfs/dbraw/zinc/41/60/12/574416012.db2.gz	DGFNZZLVHBDYPA-MRVPVSSYSA-N	1	0	287.364	-0.185	1	30	endogenous,in-vitro	CBEFRO
CCCCCC#CCC[N@@H+]1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000095552545	185008548	/nfs/dbraw/zinc/00/85/48/185008548.db2.gz	BIGVSHYCXYSQJA-LXTVHRRPSA-N	1	0	285.384	-0.281	1	30		CBEFRO
CC[C@@H](C)C(NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385940	571803831	/nfs/dbraw/zinc/80/38/31/571803831.db2.gz	VYCIVOMGDDFUSX-SFYZADRCSA-N	1	0	287.364	-0.185	1	30	endogenous,in-vitro	CBEFRO
CC(C)C(NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385998	571804140	/nfs/dbraw/zinc/80/41/40/571804140.db2.gz	NSYXUSUVQLLWEB-ZETCQYMHSA-N	1	0	273.337	-0.575	1	30	endogenous,in-vitro	CBEFRO
O=C(CCC(=O)c1cccc2[n+]1CC(=O)CC2)NO	ZINC000055685112	526387914	/nfs/dbraw/zinc/38/79/14/526387914.db2.gz	DHFXOQXADTWRGT-UHFFFAOYSA-N	1	0	262.265	-0.032	1	30		CBEFRO
O=C(CCS(=O)(=O)c1cccc2[n+]1CC(=O)CC2)NO	ZINC000055843810	526538605	/nfs/dbraw/zinc/53/86/05/526538605.db2.gz	KAGGQEOHSJHGCG-UHFFFAOYSA-N	1	0	298.320	-0.832	1	30		CBEFRO
CC(C)C[C@H]([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000069487281	574416039	/nfs/dbraw/zinc/41/60/39/574416039.db2.gz	DGFNZZLVHBDYPA-QMMMGPOBSA-N	1	0	287.364	-0.185	1	30	endogenous,in-vitro	CBEFRO
NC(=[NH2+])NCCCC(NC(=O)[C@H]1CCC[NH2+]1)C(=O)[O-]	ZINC000069487741	574416195	/nfs/dbraw/zinc/41/61/95/574416195.db2.gz	JLGDZXWEZFBQNF-SSDOTTSWSA-N	1	0	271.321	-0.807	1	30	endogenous,in-vitro	CBEFRO
NC(=[NH2+])Nc1nc(N)nc2c1ncn2CC(F)(F)F	ZINC000095590536	185013965	/nfs/dbraw/zinc/01/39/65/185013965.db2.gz	FBGITNMATNXWPI-UHFFFAOYSA-N	1	0	274.210	-0.124	1	30		CBEFRO
CC[C@]1(C)N=C(C(N)=O)c2ncn([NH+]=C(C)C)c2N1	ZINC000006002533	170167259	/nfs/dbraw/zinc/16/72/59/170167259.db2.gz	VXMVXYLIORANTN-GFCCVEGCSA-N	1	0	262.317	-0.931	1	30		CBEFRO
CC(C)[C@H]([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100388771	571810977	/nfs/dbraw/zinc/81/09/77/571810977.db2.gz	VGEARZCRJTXFKO-QMMMGPOBSA-N	1	0	273.337	-0.575	1	30	endogenous,in-vitro	CBEFRO
C[NH2+]C1CN(c2nc(N)nc3cc(C#N)cnc32)C1	ZINC000096906177	185127830	/nfs/dbraw/zinc/12/78/30/185127830.db2.gz	FKEZNZQUWVVTHQ-UHFFFAOYSA-N	1	0	255.285	-0.113	1	30		CBEFRO
CC[C@H](C)C(NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385936	571803795	/nfs/dbraw/zinc/80/37/95/571803795.db2.gz	VYCIVOMGDDFUSX-JGVFFNPUSA-N	1	0	287.364	-0.185	1	30	endogenous,in-vitro	CBEFRO
NC(=N[N+](=O)[O-])NCCC[C@H]([NH3+])CNc1cccc(N)c1	ZINC000013517957	170557561	/nfs/dbraw/zinc/55/75/61/170557561.db2.gz	COKZTIVDBVHOCZ-JTQLQIEISA-N	1	0	295.347	-0.116	1	30		CBEFRO
C[C@H]1[NH2+][C@H](C(=O)N2CCC[C@H]2C#N)C[C@@H]1C(=O)N(C)C	ZINC000029123183	171586142	/nfs/dbraw/zinc/58/61/42/171586142.db2.gz	SWPBVLLEPCHDKU-RHYQMDGZSA-N	1	0	278.356	-0.044	1	30		CBEFRO
CC(C)CC(NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385946	574417319	/nfs/dbraw/zinc/41/73/19/574417319.db2.gz	ZQVMAVGOZQKHDC-QMMMGPOBSA-N	1	0	287.364	-0.185	1	30	endogenous,in-vitro	CBEFRO
CC[C@H](C)[C@H]([NH3+])C(=O)N1CS(=O)(=O)C[C@H]1C#N	ZINC000026661894	581094263	/nfs/dbraw/zinc/09/42/63/581094263.db2.gz	NVFXPOLAOQFLQA-YIZRAAEISA-N	1	0	259.331	-0.534	1	30		CBEFRO
C[N+](C)(C)CC(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000027871366	717115065	/nfs/dbraw/zinc/11/50/65/717115065.db2.gz	WBWXGAPGJBQJNI-UHFFFAOYSA-O	1	0	272.350	-0.021	1	30		CBEFRO
CCCCCCCC[NH2+]C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	ZINC000165778854	351986718	/nfs/dbraw/zinc/98/67/18/351986718.db2.gz	ZRRNJJURLBXWLL-RQJABVFESA-N	1	0	293.404	-0.628	1	30		CBEFRO
N[C@@H](C(=O)NO)C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1	ZINC000035275987	172096930	/nfs/dbraw/zinc/09/69/30/172096930.db2.gz	RQVXYNCCMRFRRA-NWDGAFQWSA-N	1	0	292.339	-0.790	1	30		CBEFRO
CC(C)[C@@H]([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100388768	574418369	/nfs/dbraw/zinc/41/83/69/574418369.db2.gz	VGEARZCRJTXFKO-MRVPVSSYSA-N	1	0	273.337	-0.575	1	30	endogenous,in-vitro	CBEFRO
NC(=[NH2+])NN=C1CCS(=O)(=O)c2ccc([N+](=O)[O-])cc21	ZINC000096908463	185127581	/nfs/dbraw/zinc/12/75/81/185127581.db2.gz	QBODKPAJVHFIDN-MDWZMJQESA-N	1	0	297.296	-0.041	1	30		CBEFRO
CC[C@@H](C)[C@@H]([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100386967	574417734	/nfs/dbraw/zinc/41/77/34/574417734.db2.gz	RGSNZCDTMPKBOP-VXNVDRBHSA-N	1	0	287.364	-0.185	1	30	endogenous,in-vitro	CBEFRO
N[C@H](C(=O)NO)C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1	ZINC000035275984	172096433	/nfs/dbraw/zinc/09/64/33/172096433.db2.gz	RQVXYNCCMRFRRA-RYUDHWBXSA-N	1	0	292.339	-0.790	1	30		CBEFRO
NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N1CCCC1C(=O)[O-]	ZINC000069486354	574415673	/nfs/dbraw/zinc/41/56/73/574415673.db2.gz	NIIGCGAPJZCUPO-ZETCQYMHSA-N	1	0	271.321	-0.725	1	30	endogenous,in-vitro	CBEFRO
N#Cc1ccc(SC[C@@H]2[NH2+][C@H](CO)[C@@H](O)[C@@H]2O)cc1	ZINC000006535255	170211345	/nfs/dbraw/zinc/21/13/45/170211345.db2.gz	JXBZKHLXEPNFQZ-YVECIDJPSA-N	1	0	280.349	-0.295	1	30		CBEFRO
NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)N1CCCC1C(=O)[O-]	ZINC000069486353	574415689	/nfs/dbraw/zinc/41/56/89/574415689.db2.gz	NIIGCGAPJZCUPO-SSDOTTSWSA-N	1	0	271.321	-0.725	1	30	endogenous,in-vitro	CBEFRO
CC[C@H](C)[C@@H]([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100386969	574417741	/nfs/dbraw/zinc/41/77/41/574417741.db2.gz	RGSNZCDTMPKBOP-IONNQARKSA-N	1	0	287.364	-0.185	1	30	endogenous,in-vitro	CBEFRO
C[C@@H]1[NH2+][C@H](C(=O)N(CC#N)C2CC2)C[C@@H]1C(=O)N(C)C	ZINC000029061703	581095242	/nfs/dbraw/zinc/09/52/42/581095242.db2.gz	JKFUFRLTSSRGMG-DLOVCJGASA-N	1	0	278.356	-0.044	1	30		CBEFRO
CC[C@@H](C)[C@H]([NH3+])C(=O)N1CS(=O)(=O)C[C@H]1C#N	ZINC000026661889	171495456	/nfs/dbraw/zinc/49/54/56/171495456.db2.gz	NVFXPOLAOQFLQA-HLTSFMKQSA-N	1	0	259.331	-0.534	1	30		CBEFRO
CC[C@@]1(C)N=C(C(N)=O)c2ncn([NH+]=C(C)C)c2N1	ZINC000006003194	170167280	/nfs/dbraw/zinc/16/72/80/170167280.db2.gz	VXMVXYLIORANTN-LBPRGKRZSA-N	1	0	262.317	-0.931	1	30		CBEFRO
C[C@H]1[NH2+][C@H](C(=O)N2CCC[C@H]2C#N)C[C@H]1C(=O)N(C)C	ZINC000029123177	171586135	/nfs/dbraw/zinc/58/61/35/171586135.db2.gz	SWPBVLLEPCHDKU-KXNHARMFSA-N	1	0	278.356	-0.044	1	30		CBEFRO
CC[C@@H](C)[C@H]([NH3+])C(=O)NC(CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100386972	571806157	/nfs/dbraw/zinc/80/61/57/571806157.db2.gz	RGSNZCDTMPKBOP-APPZFPTMSA-N	1	0	287.364	-0.185	1	30	endogenous,in-vitro	CBEFRO
CC(C)CC(NC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385944	574417323	/nfs/dbraw/zinc/41/73/23/574417323.db2.gz	ZQVMAVGOZQKHDC-MRVPVSSYSA-N	1	0	287.364	-0.185	1	30	endogenous,in-vitro	CBEFRO
CCCCCCCC[NH2+]C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO	ZINC000165778970	351986951	/nfs/dbraw/zinc/98/69/51/351986951.db2.gz	ZRRNJJURLBXWLL-FQUUOJAGSA-N	1	0	293.404	-0.628	1	30		CBEFRO
NC(=N[N+](=O)[O-])NCCC[C@H]([NH3+])CNCc1cccnc1	ZINC000013518000	170557647	/nfs/dbraw/zinc/55/76/47/170557647.db2.gz	YFRGVCGJTQQYQT-NSHDSACASA-N	1	0	295.347	-0.625	1	30		CBEFRO
CN(C)C(=O)C[C@@H]1C[NH2+][C@H](C(=O)N2CCC[C@H]2C#N)C1	ZINC000028816228	171576120	/nfs/dbraw/zinc/57/61/20/171576120.db2.gz	JGLXVBJXUDJYPU-WOPDTQHZSA-N	1	0	278.356	-0.043	1	30		CBEFRO
NC(=[NH2+])NCCCC(NC(=O)[C@@H]1CCC[NH2+]1)C(=O)[O-]	ZINC000069487744	574416181	/nfs/dbraw/zinc/41/61/81/574416181.db2.gz	JLGDZXWEZFBQNF-ZETCQYMHSA-N	1	0	271.321	-0.807	1	30	endogenous,in-vitro	CBEFRO
CCN(C)C(=O)[C@@H]1C[NH2+][C@H](C(=O)N2CCC[C@H]2C#N)C1	ZINC000028816266	171576031	/nfs/dbraw/zinc/57/60/31/171576031.db2.gz	HUYOEFVNKFTLQH-SRVKXCTJSA-N	1	0	278.356	-0.043	1	30		CBEFRO
CC[C@H](C)C(NC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000100385942	574417355	/nfs/dbraw/zinc/41/73/55/574417355.db2.gz	VYCIVOMGDDFUSX-YUMQZZPRSA-N	1	0	287.364	-0.185	1	30	endogenous,in-vitro	CBEFRO