smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/[NH+]=C/C=S	85530484	560073413	/nfs/dbraw/zinc/07/34/13/560073413.db2.gz	RCLGIYVKBNXTAI-DUXPYHPUSA-N	1	0	87.147	0.687	1	30	biogenic,in-vitro	ACEFRO
C[S+](C)CCC=O	13547147	560219573	/nfs/dbraw/zinc/21/95/73/560219573.db2.gz	OISJAAYQHIBAQP-UHFFFAOYSA-N	1	0	119.209	0.453	1	30	in-vitro	ACEFRO
Cc1csc(NC2=[NH+]CCN2)n1	45302081	572526756	/nfs/dbraw/zinc/52/67/56/572526756.db2.gz	IYFXPCDDTKJSTG-UHFFFAOYSA-N	1	0	182.252	0.632	1	30		ACEFRO
C#CC(C)(C)OC(=O)[C@H]1CNC=[NH+]C1	28243769	166011347	/nfs/dbraw/zinc/01/13/47/166011347.db2.gz	OSCUXIANHOPRJM-UHFFFAOYSA-N	1	0	194.234	0.189	1	30		ACEFRO
C#CC1(O)C[C@@H](C)[NH+](C)[C@H](C)C1	368497	166013412	/nfs/dbraw/zinc/01/34/12/166013412.db2.gz	RPYVIDQHSNAQAX-RKDXNWHRSA-N	1	0	167.252	0.853	3	30		ACEFRO
C#CC1(O)C[C@H](C)[N@@H+](C)[C@H](C)C1	368500	166014258	/nfs/dbraw/zinc/01/42/58/166014258.db2.gz	RPYVIDQHSNAQAX-ULKQDVFKSA-N	1	0	167.252	0.853	1	30		ACEFRO
C#CC1(O)C[C@H](C)[NH+](C)[C@@H](C)C1	3014054	166014659	/nfs/dbraw/zinc/01/46/59/166014659.db2.gz	RPYVIDQHSNAQAX-IUCAKERBSA-N	1	0	167.252	0.853	3	30		ACEFRO
C#CCCCOC(=O)[C@@H]1CNC=[NH+]C1	28244447	166016176	/nfs/dbraw/zinc/01/61/76/166016176.db2.gz	VBSUWQFQKGWEBT-UHFFFAOYSA-N	1	0	194.234	0.191	1	30		ACEFRO
C#CC[N+]1(C)[C@H]2CC[C@@H]1CC(O)C2	13572567	166034500	/nfs/dbraw/zinc/03/45/00/166034500.db2.gz	NWDCXUOLQCBMQO-ZYANWLCNSA-N	1	0	180.271	0.752	1	30		ACEFRO
C#CNC(=O)C1(CC=C)CC[NH2+]CC1	36384213	166036154	/nfs/dbraw/zinc/03/61/54/166036154.db2.gz	IPNIZWBFOKFBGT-UHFFFAOYSA-N	1	0	192.262	0.639	3	30		ACEFRO
C#C[C@@](C)(CO)[NH+]1CCCC1	45335873	166037151	/nfs/dbraw/zinc/03/71/51/166037151.db2.gz	KTEKHEFBOMRCLI-VIFPVBQESA-N	1	0	153.225	0.466	1	30		ACEFRO
C#C[C@@H]1OCC2(CC[NH+](C)CC2)O1	27977808	166037339	/nfs/dbraw/zinc/03/73/39/166037339.db2.gz	PUYVHMHNZOCCFN-SECBINFHSA-N	1	0	181.235	0.457	1	30		ACEFRO
C#C[C@](C)(CO)[NH+]1CCCC1	45335876	166039244	/nfs/dbraw/zinc/03/92/44/166039244.db2.gz	KTEKHEFBOMRCLI-SECBINFHSA-N	1	0	153.225	0.466	1	30		ACEFRO
C#C[C@H]1OCC2(CC[NH+](C)CC2)O1	27977814	166039402	/nfs/dbraw/zinc/03/94/02/166039402.db2.gz	PUYVHMHNZOCCFN-VIFPVBQESA-N	1	0	181.235	0.457	1	30		ACEFRO
C#[N+][C@H](C(=O)N1CCOCC1)C(C)C	84669920	166045015	/nfs/dbraw/zinc/04/50/15/166045015.db2.gz	LOIRPEZZSCQTQZ-VIFPVBQESA-N	1	0	197.258	0.833	1	30		ACEFRO
C#[N+][C@@H](C(=O)N1CCOCC1)C(C)C	84669921	166045227	/nfs/dbraw/zinc/04/52/27/166045227.db2.gz	LOIRPEZZSCQTQZ-SECBINFHSA-N	1	0	197.258	0.833	1	30		ACEFRO
CNC(=[NH2+])NCCCCc1c[nH]cn1	29216245	166069719	/nfs/dbraw/zinc/06/97/19/166069719.db2.gz	UEEHEUCRFVEWHP-UHFFFAOYSA-N	1	0	195.270	0.267	1	30		ACEFRO
C/[NH+]=C(/C=N/O)N(C)C	73294769	166070764	/nfs/dbraw/zinc/07/07/64/166070764.db2.gz	QYDDSRQUUUCIBU-IUQJDUBZSA-N	1	0	129.163	0.036	1	30		ACEFRO
C/[NH+]=C1\CCCN1C	32136076	166071526	/nfs/dbraw/zinc/07/15/26/166071526.db2.gz	VDVHZMCIARMGAK-VOTSOKGWSA-N	1	0	112.176	0.740	1	30		ACEFRO
C[N+](=O)Cc1ccc2c(c1)OCO2	35482833	166071885	/nfs/dbraw/zinc/07/18/85/166071885.db2.gz	QJLNAJPMGGSMKJ-YHYXMXQVSA-N	1	0	179.175	0.974	1	30		ACEFRO
C[NH+]=C1NCc2cc(O)c(O)cc2N1	27748854	166072102	/nfs/dbraw/zinc/07/21/02/166072102.db2.gz	IYSKESGVQHPNDW-UHFFFAOYSA-N	1	0	193.206	0.599	1	30		ACEFRO
C[NH+]=C1NCc2c(ccc(O)c2O)N1	27845115	166073102	/nfs/dbraw/zinc/07/31/02/166073102.db2.gz	CKAZFXSFGWDGBJ-UHFFFAOYSA-N	1	0	193.206	0.599	1	30		ACEFRO
C=CC[N+](C)(C)[NH2+]CCC(=O)[O-]	169309017	166206592	/nfs/dbraw/zinc/20/65/92/166206592.db2.gz	HSTMWXBYAVPDQC-UHFFFAOYSA-O	1	0	173.236	0.228	1	30		ACEFRO
C=CC[n+]1ccc(/C=N/O)cc1	40845218	166207097	/nfs/dbraw/zinc/20/70/97/166207097.db2.gz	OVEYDNBQJOBORW-UHFFFAOYSA-O	1	0	163.200	0.968	1	30		ACEFRO
C=CC[n+]1cccc(/C=N/O)c1	40828453	166207243	/nfs/dbraw/zinc/20/72/43/166207243.db2.gz	XMZREPQOKJAWPQ-JXMROGBWSA-O	1	0	163.200	0.968	1	30		ACEFRO
C=CC[n+]1cc(C=NO)n(C)c1	29254171	166208113	/nfs/dbraw/zinc/20/81/13/166208113.db2.gz	YJJHIVWMXSDPAQ-WEVVVXLNSA-O	1	0	166.204	0.307	1	30		ACEFRO
C=C[C@H]1CN1	34514391	166221174	/nfs/dbraw/zinc/22/11/74/166221174.db2.gz	SQRSDAJKJORZLJ-BYPYZUCNSA-N	1	0	69.107	0.144	1	30	in-vitro	ACEFRO
CC#CCCOC(=O)[C@@H]1CNC=[NH+]C1	13761735	166227092	/nfs/dbraw/zinc/22/70/92/166227092.db2.gz	OMTUVPCAYUDHIN-UHFFFAOYSA-N	1	0	194.234	0.191	1	30		ACEFRO
CC(=O)N1CCC[C@@H]1C#CC[NH+](C)C	3777978	166261837	/nfs/dbraw/zinc/26/18/37/166261837.db2.gz	CPIUMVHVTRAEHA-NSHDSACASA-N	1	0	194.278	0.562	1	30		ACEFRO
CC(=O)N1CCC[C@H]1C#CC[NH+](C)C	12240	166262150	/nfs/dbraw/zinc/26/21/50/166262150.db2.gz	CPIUMVHVTRAEHA-LLVKDONJSA-N	1	0	194.278	0.562	1	30		ACEFRO
CC(C)OC(=O)[C@]1(C)CC=C[N+]1=O	28569598	166554405	/nfs/dbraw/zinc/55/44/05/166554405.db2.gz	MQGHJTQGIIJXPL-VIFPVBQESA-N	1	0	183.207	0.848	1	30		ACEFRO
CCCOC(=O)[C@@]1(C)CC=C[N+]1=O	28570033	167011823	/nfs/dbraw/zinc/01/18/23/167011823.db2.gz	MBGUEYZJLORBNG-SECBINFHSA-N	1	0	183.207	0.849	1	30		ACEFRO
CCCOC(=O)[C@]1(C)CC=C[N+]1=O	28570034	167012683	/nfs/dbraw/zinc/01/26/83/167012683.db2.gz	MBGUEYZJLORBNG-VIFPVBQESA-N	1	0	183.207	0.849	1	30		ACEFRO
CC[N@H+](C)CC#CCN1CCCC1=O	13454534	167141293	/nfs/dbraw/zinc/14/12/93/167141293.db2.gz	JSKWGKQVODJEEJ-UHFFFAOYSA-N	1	0	194.278	0.564	1	30		ACEFRO
CCOC(=O)[C@@]1(C)CC=C[N+]1=O	28569601	167356408	/nfs/dbraw/zinc/35/64/08/167356408.db2.gz	BFSMEKREESDLJL-MRVPVSSYSA-N	1	0	169.180	0.459	1	30		ACEFRO
CCOC(=O)[C@@]1(C)[C@@H](C)CC[N+]1=O	28655005	167356672	/nfs/dbraw/zinc/35/66/72/167356672.db2.gz	PEMZETWEICVBMR-IONNQARKSA-N	1	0	185.223	0.929	1	30		ACEFRO
CCOC(=O)[C@@]1(C)C[C@@H](C)C[N+]1=O	28958758	167357150	/nfs/dbraw/zinc/35/71/50/167357150.db2.gz	UNEXDAIMKPVMLS-VXNVDRBHSA-N	1	0	185.223	0.929	1	30		ACEFRO
CCOC(=O)[C@@]1(C)[C@H](C)CC[N+]1=O	28655009	167357253	/nfs/dbraw/zinc/35/72/53/167357253.db2.gz	PEMZETWEICVBMR-VXNVDRBHSA-N	1	0	185.223	0.929	1	30		ACEFRO
CCOC(=O)[C@@]1(C)C[C@H](C)C[N+]1=O	28958514	167357352	/nfs/dbraw/zinc/35/73/52/167357352.db2.gz	UNEXDAIMKPVMLS-IONNQARKSA-N	1	0	185.223	0.929	1	30		ACEFRO
CCOC(=O)[C@]1(C)C[C@@H](C)C[N+]1=O	28655002	167365419	/nfs/dbraw/zinc/36/54/19/167365419.db2.gz	UNEXDAIMKPVMLS-APPZFPTMSA-N	1	0	185.223	0.929	1	30		ACEFRO
CCOC(=O)[C@]1(C)[C@H](C)CC[N+]1=O	28655012	167366177	/nfs/dbraw/zinc/36/61/77/167366177.db2.gz	PEMZETWEICVBMR-APPZFPTMSA-N	1	0	185.223	0.929	1	30		ACEFRO
CCOC(=O)[C@]1(C)C[C@H](C)C[N+]1=O	28654999	167366749	/nfs/dbraw/zinc/36/67/49/167366749.db2.gz	UNEXDAIMKPVMLS-CBAPKCEASA-N	1	0	185.223	0.929	1	30		ACEFRO
CCOC(=O)[C@]1(C)CC=C[N+]1=O	28569602	167366942	/nfs/dbraw/zinc/36/69/42/167366942.db2.gz	BFSMEKREESDLJL-QMMMGPOBSA-N	1	0	169.180	0.459	1	30		ACEFRO
CCOC(=O)[C@]1(C)[C@@H](C)CC[N+]1=O	28655007	167367654	/nfs/dbraw/zinc/36/76/54/167367654.db2.gz	PEMZETWEICVBMR-CBAPKCEASA-N	1	0	185.223	0.929	1	30		ACEFRO
CC[n+]1cc(C=NO)n(C)c1	29311510	167796958	/nfs/dbraw/zinc/79/69/58/167796958.db2.gz	BXKDTGJLFKXBOI-XBXARRHUSA-O	1	0	154.193	0.141	1	30		ACEFRO
CN1C(=O)CC[C@H]1C#CC[NH+](C)C	27990019	167831096	/nfs/dbraw/zinc/83/10/96/167831096.db2.gz	GIXNSQJALPPKCL-SECBINFHSA-N	1	0	180.251	0.172	1	30		ACEFRO
CO/C=C/C#CC1(O)CC[NH+](C)CC1	2274800	168074311	/nfs/dbraw/zinc/07/43/11/168074311.db2.gz	IZDLWDMGIRBDIA-ONNFQVAWSA-N	1	0	195.262	0.607	3	30		ACEFRO
CO/N=C/C12CC[NH+](CC1)C2	13776017	168074861	/nfs/dbraw/zinc/07/48/61/168074861.db2.gz	CERBHYAQNVLXCN-RMKNXTFCSA-N	1	0	154.213	0.714	1	30		ACEFRO
CO/N=C(\CF)C1=CCC[NH2+]C1	52608112	168074947	/nfs/dbraw/zinc/07/49/47/168074947.db2.gz	IVVKXLGUJDDCSH-DHZHZOJOSA-N	1	0	172.203	0.878	1	30		ACEFRO
CO/N=C/[C@@H]1C[NH+]2CCC1CC2	3934659	168075022	/nfs/dbraw/zinc/07/50/22/168075022.db2.gz	RQFRQMMYBMWQBM-ZFZMKPAXSA-N	1	0	168.240	0.960	1	30		ACEFRO
CO/N=C(\F)C1=CCC[NH2+]C1	27643358	168075086	/nfs/dbraw/zinc/07/50/86/168075086.db2.gz	YEXUKDJHIJAECO-YFHOEESVSA-N	1	0	158.176	0.836	1	30		ACEFRO
CO/N=C/[C@H]1C[NH+]2CCC1CC2	13775995	168075147	/nfs/dbraw/zinc/07/51/47/168075147.db2.gz	RQFRQMMYBMWQBM-CMWXKVOJSA-N	1	0	168.240	0.960	1	30		ACEFRO
CO/N=C(/C#N)[C@H]1C[NH+]2CCC1CC2	53204545	168075235	/nfs/dbraw/zinc/07/52/35/168075235.db2.gz	IQWCBYSUUOFOMF-ZJVCQKQLSA-N	1	0	193.250	0.854	1	30		ACEFRO
CO/N=C(/C#N)[C@@H]1C[NH+]2CCC1CC2	53204543	168075393	/nfs/dbraw/zinc/07/53/93/168075393.db2.gz	IQWCBYSUUOFOMF-IHHQEMEHSA-N	1	0	193.250	0.854	1	30		ACEFRO
CO/N=C1\COC2(CC[NH+](C)CC2)C1	13601	168075594	/nfs/dbraw/zinc/07/55/94/168075594.db2.gz	KWJJYXOGOPJKGK-LUAWRHEFSA-N	1	0	198.266	0.874	1	30		ACEFRO
CO/N=C(\C#N)C12CC[NH+](CC1)C2	13776020	168075740	/nfs/dbraw/zinc/07/57/40/168075740.db2.gz	LRXMLERJAJTUBK-DHZHZOJOSA-N	1	0	179.223	0.608	1	30		ACEFRO
COC(=O)C1=CCC[S@+](C)C1	28761991	168081389	/nfs/dbraw/zinc/08/13/89/168081389.db2.gz	RPAWRCUXEGWRMJ-LLVKDONJSA-N	1	0	173.257	0.738	1	30	in-vivo	ACEFRO
COC(=O)C1=CCC[S@@+](C)C1	28761989	168082119	/nfs/dbraw/zinc/08/21/19/168082119.db2.gz	RPAWRCUXEGWRMJ-NSHDSACASA-N	1	0	173.257	0.738	1	30	in-vivo	ACEFRO
COC(=O)N(C)[C@H](C)C#CC[NH+](C)C	13823333	168098367	/nfs/dbraw/zinc/09/83/67/168098367.db2.gz	IUFKECYRCCVLGO-SECBINFHSA-N	1	0	198.266	0.638	1	30		ACEFRO
COC(=O)N(C)[C@@H](C)C#CC[NH+](C)C	13823331	168098404	/nfs/dbraw/zinc/09/84/04/168098404.db2.gz	IUFKECYRCCVLGO-VIFPVBQESA-N	1	0	198.266	0.638	1	30		ACEFRO
COCCC/[NH+]=C(/C=N/O)N(C)C	73257763	168152789	/nfs/dbraw/zinc/15/27/89/168152789.db2.gz	SAFFPFLKERHZOI-ABGYPUNPSA-N	1	0	187.243	0.443	1	30		ACEFRO
COc1cc(C#N)cc[n+]1C	96938848	168226920	/nfs/dbraw/zinc/22/69/20/168226920.db2.gz	LYIFOCXSTXJGQQ-UHFFFAOYSA-N	1	0	149.173	0.391	1	30		ACEFRO
COc1ccc(C#N)c[n+]1C	96938849	168244052	/nfs/dbraw/zinc/24/40/52/168244052.db2.gz	VAQYMWWXBDSUOC-UHFFFAOYSA-N	1	0	149.173	0.391	1	30		ACEFRO
COc1cccc(C#N)[n+]1C	96938850	168268313	/nfs/dbraw/zinc/26/83/13/168268313.db2.gz	JYHLEVQDYZAEOM-UHFFFAOYSA-N	1	0	149.173	0.391	1	30		ACEFRO
COc1noc2c1C[S@+](C)CC2	28760282	168290711	/nfs/dbraw/zinc/29/07/11/168290711.db2.gz	CJTCBKDFCKEXIX-LBPRGKRZSA-N	1	0	186.256	0.987	1	30		ACEFRO
COc1noc2c1C[S@@+](C)CC2	28760284	168290894	/nfs/dbraw/zinc/29/08/94/168290894.db2.gz	CJTCBKDFCKEXIX-GFCCVEGCSA-N	1	0	186.256	0.987	1	30		ACEFRO
CSC[C@@H]([NH3+])CS	28256984	168302091	/nfs/dbraw/zinc/30/20/91/168302091.db2.gz	GADXTSWJIRSQST-BYPYZUCNSA-N	1	0	137.273	0.607	1	30		ACEFRO
CSC[C@H]([NH3+])CS	28256989	168304950	/nfs/dbraw/zinc/30/49/50/168304950.db2.gz	GADXTSWJIRSQST-SCSAIBSYSA-N	1	0	137.273	0.607	1	30		ACEFRO
C[C@@H](C=O)CC#CC[NH+](C)C	27892750	168332351	/nfs/dbraw/zinc/33/23/51/168332351.db2.gz	JXJNMRGNHMLRNS-SECBINFHSA-N	1	0	153.225	0.777	1	30		ACEFRO
C[C@@H]1CC(=O)N1CC#CC[N+](C)(C)C	27655048	168410635	/nfs/dbraw/zinc/41/06/35/168410635.db2.gz	OGHFGFTWUUKTCR-SNVBAGLBSA-N	1	0	195.286	0.317	1	30		ACEFRO
Cn1c(/C=N/O)[n+](C)c2ccccc21	3619720	169029940	/nfs/dbraw/zinc/02/99/40/169029940.db2.gz	JIINTMCQTYJJQW-UHFFFAOYSA-O	1	0	190.226	0.811	1	30		ACEFRO
Cn1cc[n+](CC(=O)c2ccco2)c1	26386171	169043597	/nfs/dbraw/zinc/04/35/97/169043597.db2.gz	RZZNFDVEKUDZNP-UHFFFAOYSA-N	1	0	191.210	0.789	1	30		ACEFRO
Cn1oc2c(c1=O)C[S@@+](C)CC2	28761556	169069208	/nfs/dbraw/zinc/06/92/08/169069208.db2.gz	CRMJKTTYCFUCBM-GFCCVEGCSA-N	1	0	186.256	0.283	1	30		ACEFRO
Cn1oc2c(c1=O)C[S@+](C)CC2	28761554	169069409	/nfs/dbraw/zinc/06/94/09/169069409.db2.gz	CRMJKTTYCFUCBM-LBPRGKRZSA-N	1	0	186.256	0.283	1	30		ACEFRO
NC(=[NH2+])NN=Cc1ccccc1N	26832916	169137817	/nfs/dbraw/zinc/13/78/17/169137817.db2.gz	YWEPLIUBWXEPFF-LFYBBSHMSA-N	1	0	177.211	0.086	1	30		ACEFRO
NC1=CC(=O)C(=O)C=C1CC[NH3+]	169344710	169142440	/nfs/dbraw/zinc/14/24/40/169142440.db2.gz	LRMFRAHMBSDDKQ-UHFFFAOYSA-N	1	0	166.180	0.306	1	30		ACEFRO
[NH3+]CCC[P+](=O)[O-]	38809851	169184677	/nfs/dbraw/zinc/18/46/77/169184677.db2.gz	MQIWYGZSHIXQIU-UHFFFAOYSA-O	1	0	122.084	0.070	1	30	in-vivo	ACEFRO
[NH3+][C@@H](CS)CCSO	27100613	169246484	/nfs/dbraw/zinc/24/64/84/169246484.db2.gz	ZEGOZLVJQGHAJN-SCSAIBSYSA-N	1	0	153.272	0.840	1	30		ACEFRO
[NH3+][C@H](CS)CCSO	27100615	169268134	/nfs/dbraw/zinc/26/81/34/169268134.db2.gz	ZEGOZLVJQGHAJN-BYPYZUCNSA-N	1	0	153.272	0.840	1	30		ACEFRO
O=C1CCCN1CC#CCN1CCC1	5133382	169371265	/nfs/dbraw/zinc/37/12/65/169371265.db2.gz	ZOQXZSBVIOSOGM-UHFFFAOYSA-N	1	0	192.262	0.318	1	30		ACEFRO
O=C1CCN1CC#CC[NH+]1CCCC1	27645745	169373281	/nfs/dbraw/zinc/37/32/81/169373281.db2.gz	BHNWCPXBMCJVAS-UHFFFAOYSA-N	1	0	192.262	0.318	1	30		ACEFRO
CC(=O)OCC[S+](C)C	5161421	171015322	/nfs/dbraw/zinc/01/53/22/171015322.db2.gz	PXWHMHUMUKLKOR-UHFFFAOYSA-N	1	0	149.235	0.427	1	30		ACEFRO
CC([O-])=C([N+]#N)C(=O)OC(C)(C)C#N	5940904	171019211	/nfs/dbraw/zinc/01/92/11/171019211.db2.gz	OVPMVOVVCQTDEO-UHFFFAOYSA-N	1	0	195.178	0.092	1	30		ACEFRO
C[N+]1(C)CCN(C2=CC(=O)CC2)CC1	13470082	171027574	/nfs/dbraw/zinc/02/75/74/171027574.db2.gz	PRWKHGJKWOTOCU-UHFFFAOYSA-N	1	0	195.286	0.625	1	30		ACEFRO
CCO/N=C/[C@H](O)C[NH2+]C(C)(C)C	13736688	171028125	/nfs/dbraw/zinc/02/81/25/171028125.db2.gz	XTWDPMSYYKHNOK-XAPLUZPNSA-N	1	0	188.271	0.758	1	30		ACEFRO
CCO/N=C/[C@@H](O)C[NH2+]C(C)(C)C	13736686	171028601	/nfs/dbraw/zinc/02/86/01/171028601.db2.gz	XTWDPMSYYKHNOK-LBTPYSACSA-N	1	0	188.271	0.758	1	30		ACEFRO
C[N+]1(C)CCC(=NO)CC1	27633868	171046494	/nfs/dbraw/zinc/04/64/94/171046494.db2.gz	MYDJQJRRTMYRND-UHFFFAOYSA-O	1	0	143.210	0.687	1	30		ACEFRO
C=C=CC(=O)C1=CC[N@H+](C)CC1	27647851	171046954	/nfs/dbraw/zinc/04/69/54/171046954.db2.gz	BFJRTWBKFXYCIK-UHFFFAOYSA-N	1	0	163.220	0.841	1	30		ACEFRO
C[S@@](=O)CC[C@H]([NH3+])CS	28256703	171047928	/nfs/dbraw/zinc/04/79/28/171047928.db2.gz	NIAJBPNCQFEPJW-CDUCUWFYSA-N	1	0	167.299	0.012	1	30		ACEFRO
C[S@@](=O)CC[C@@H]([NH3+])CS	28256692	171048059	/nfs/dbraw/zinc/04/80/59/171048059.db2.gz	NIAJBPNCQFEPJW-ANLVUFKYSA-N	1	0	167.299	0.012	1	30		ACEFRO
C[S+](C)CC#CCN1CCCC1=O	29410160	171048795	/nfs/dbraw/zinc/04/87/95/171048795.db2.gz	CWURVHGXDQZKII-UHFFFAOYSA-N	1	0	198.311	0.490	1	30		ACEFRO
C[n+]1ccc(/C=N/O)c(F)c1	40981101	171081507	/nfs/dbraw/zinc/08/15/07/171081507.db2.gz	GOIFAGYTACLHFG-UHFFFAOYSA-O	1	0	155.152	0.458	1	30		ACEFRO
CCC/[NH+]=C(/C=N/O)N(C)C	73279850	171111509	/nfs/dbraw/zinc/11/15/09/171111509.db2.gz	PQJWLDHHBMBKDM-SOKJVCRVSA-N	1	0	157.217	0.817	1	30		ACEFRO
C#CCN1CCSC1=[NH2+]	39078666	171177310	/nfs/dbraw/zinc/17/73/10/171177310.db2.gz	RXGHEQXITSNNNR-UHFFFAOYSA-N	1	0	140.211	0.603	1	30		ACEFRO
CCC#CCOC(=O)[C@@H]1CNC=[NH+]C1	13761737	171206921	/nfs/dbraw/zinc/20/69/21/171206921.db2.gz	BKTFLHAWKROZPI-UHFFFAOYSA-N	1	0	194.234	0.191	1	30		ACEFRO
C/C=C/C#COC(=O)[C@@H]1CNC=[NH+]C1	13761742	171206977	/nfs/dbraw/zinc/20/69/77/171206977.db2.gz	FVCKLOGYXTZIAN-NSCUHMNNSA-N	1	0	192.218	0.314	1	30		ACEFRO
CN1C(=O)CC[C@H]1C#CC[N+](C)(C)C	27990035	171212005	/nfs/dbraw/zinc/21/20/05/171212005.db2.gz	LMKMOZUVABHNRP-SNVBAGLBSA-N	1	0	195.286	0.317	1	30		ACEFRO
CN1C(=O)CC[C@@H]1C#CC[N+](C)(C)C	27990031	171212024	/nfs/dbraw/zinc/21/20/24/171212024.db2.gz	LMKMOZUVABHNRP-JTQLQIEISA-N	1	0	195.286	0.317	1	30		ACEFRO
C[n+]1cccc(/C=N/O)c1	17139180	171223109	/nfs/dbraw/zinc/22/31/09/171223109.db2.gz	SPYJUIMDKHYNQY-VMPITWQZSA-O	1	0	137.162	0.319	1	30		ACEFRO
C[C@H]1CC(=O)N1CC#CC[N+](C)(C)C	27655051	717115277	/nfs/dbraw/zinc/11/52/77/717115277.db2.gz	OGHFGFTWUUKTCR-JTQLQIEISA-N	1	0	195.286	0.317	1	30		ACEFRO
CC#CC#CC#C[N+](C)(C)C	38792034	717126078	/nfs/dbraw/zinc/12/60/78/717126078.db2.gz	AKYJILYZPCHMQA-UHFFFAOYSA-N	1	0	146.213	0.680	1	30	in-vitro	ACEFRO
C[N+](C)(C)CCOC(=O)CCC=O	38788902	717126341	/nfs/dbraw/zinc/12/63/41/717126341.db2.gz	RIRQNBQBGSVENV-UHFFFAOYSA-N	1	0	188.247	0.215	1	30	in-vitro	ACEFRO
C[N+]([NH3+])(CC(=O)[O-])Cc1ccccc1	98209169	717142084	/nfs/dbraw/zinc/14/20/84/717142084.db2.gz	NDSXGEJMQJHFMW-UHFFFAOYSA-O	1	0	195.242	0.592	1	30	in-vitro	ACEFRO