smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-][n+]1onc2cc(/C=N\O)ccc21	20131738	534461465	/nfs/dbraw/zinc/46/14/65/534461465.db2.gz	OCRVAHGMCUFQFG-YWEYNIOJSA-N	0	1	179.135	0.269	40	30		ACEBMN
C1C[N@H+]2C[C@H]1[C@@]1(CO1)C2	256051161	538285815	/nfs/dbraw/zinc/28/58/15/538285815.db2.gz	HZSUFASFMNHJMI-BQBZGAKWSA-N	0	1	125.171	0.091	40	30		ACEBMN
C1C[N@H+]2C[C@H]1[C@]1(CO1)C2	198969801	541313987	/nfs/dbraw/zinc/31/39/87/541313987.db2.gz	HZSUFASFMNHJMI-NKWVEPMBSA-N	0	1	125.171	0.091	40	30		ACEBMN
C=C1O[C@@](C)(O)C(=O)C1C(C)=O	169454540	1169292934	/nfs/dbraw/zinc/29/29/34/1169292934.db2.gz	VGQBDCMZZWGPNY-MRVPVSSYSA-N	0	1	170.164	0.157	40	30		ACEBMN
C=C1O[C@](C)(O)C(=O)C1C(C)=O	169454549	1169293646	/nfs/dbraw/zinc/29/36/46/1169293646.db2.gz	VGQBDCMZZWGPNY-QMMMGPOBSA-N	0	1	170.164	0.157	40	30		ACEBMN
C[C@H]1NC[C@@H]1C#N	260861572	1169450546	/nfs/dbraw/zinc/45/05/46/1169450546.db2.gz	JPZTXARPEKYNPF-UHNVWZDZSA-N	0	1	96.133	0.118	40	30		ACEBMN
C[C@@H]1NC[C@H]1C#N	260861569	1169451361	/nfs/dbraw/zinc/45/13/61/1169451361.db2.gz	JPZTXARPEKYNPF-CRCLSJGQSA-N	0	1	96.133	0.118	40	30		ACEBMN
C[C@H]1NC[C@H]1C#N	260861571	1169451968	/nfs/dbraw/zinc/45/19/68/1169451968.db2.gz	JPZTXARPEKYNPF-RFZPGFLSSA-N	0	1	96.133	0.118	40	30		ACEBMN
C[C@@H]1NC[C@@H]1C#N	260861573	1169452525	/nfs/dbraw/zinc/45/25/25/1169452525.db2.gz	JPZTXARPEKYNPF-WHFBIAKZSA-N	0	1	96.133	0.118	40	30		ACEBMN
O=C(C(O)[C@H]1CO1)[C@@H]1CO1	1560404630	1170661612	/nfs/dbraw/zinc/66/16/12/1170661612.db2.gz	XMAZCMKOGIZINY-GQHINLGOSA-N	0	1	144.126	0.112	40	30		ACEBMN
O=C(C(O)[C@H]1CO1)[C@@H]1CO1	1560404631	1170662038	/nfs/dbraw/zinc/66/20/38/1170662038.db2.gz	XMAZCMKOGIZINY-JCWNNEBTSA-N	0	1	144.126	0.112	40	30		ACEBMN
N#Cc1c[nH]c2ccc(N)cc2c1=O	199798430	490063572	/nfs/dbraw/zinc/06/35/72/490063572.db2.gz	GBQLFEBGADPKIU-UHFFFAOYSA-N	0	1	185.186	0.982	40	30		ACEBMN
N[C@@H]1Cc2ccccc2N(O)C1=O	6117363	132181644	/nfs/dbraw/zinc/18/16/44/132181644.db2.gz	HYTRYTZFJVVZAF-SSDOTTSWSA-N	0	1	178.191	0.292	40	30		ACEBMN
N#CC1=C(C#N)C(N)NC1=S	1561640	342947511	/nfs/dbraw/zinc/94/75/11/342947511.db2.gz	HLINPQAZILSIPY-UHFFFAOYSA-N	0	1	164.193	0.629	40	30		ACEBMN
CCc1nnc(NC(=O)CN)s1	31959151	343094888	/nfs/dbraw/zinc/09/48/88/343094888.db2.gz	FCOJFYYZDPWZEW-UHFFFAOYSA-N	0	1	186.240	0.647	40	30		ACEBMN
N/C(=N/O)N1CCc2sccc2C1	52833127	343309279	/nfs/dbraw/zinc/30/92/79/343309279.db2.gz	XTTPFNXFAICJJY-UHFFFAOYSA-N	0	1	197.263	0.810	40	30		ACEBMN
Cc1cnc(NN)c(C#N)c1	54159006	343318919	/nfs/dbraw/zinc/31/89/19/343318919.db2.gz	OUFMRCRHUVIAPD-UHFFFAOYSA-N	0	1	148.169	0.547	40	30		ACEBMN
CC=C1O[C@@H](C)C(=O)C1C(=O)OC	95616606	343684395	/nfs/dbraw/zinc/68/43/95/343684395.db2.gz	RNFRVBXZWXNWNF-YFKPBYRVSA-N	0	1	184.191	0.811	40	30	in-vitro	ACEBMN
CCCC1CC(=O)C(O)=C1O	100065949	343710145	/nfs/dbraw/zinc/71/01/45/343710145.db2.gz	LFRFNLMDZHTVHB-YUMQZZPRSA-N	0	1	156.181	0.017	40	30	biogenic,in-vitro	ACEBMN
C#CCNCc1ccccn1	19875690	166025069	/nfs/dbraw/zinc/02/50/69/166025069.db2.gz	RCJKOKLCQLPSSB-UHFFFAOYSA-N	0	1	146.193	0.804	40	30		ACEBMN
C#C[C@H](N)c1cccnc1	83945105	166038894	/nfs/dbraw/zinc/03/88/94/166038894.db2.gz	LAWYBAHDJWVASL-QMMMGPOBSA-N	0	1	132.166	0.715	40	30		ACEBMN
CNC(=N)Nc1ncccc1[N+](=O)[O-]	225240532	166070745	/nfs/dbraw/zinc/07/07/45/166070745.db2.gz	YYYNMMBLZCIHBE-UHFFFAOYSA-N	0	1	195.182	0.346	40	30		ACEBMN
C/N=C1\SC(C)(C)NN1C	17140477	166072678	/nfs/dbraw/zinc/07/26/78/166072678.db2.gz	KYJYAILLUZDNKC-ALCCZGGFSA-N	0	1	159.258	0.892	40	30		ACEBMN
C/N=C1/SC(C)(C)NN1C	104232759	166073034	/nfs/dbraw/zinc/07/30/34/166073034.db2.gz	KYJYAILLUZDNKC-FNORWQNLSA-N	0	1	159.258	0.892	40	30		ACEBMN
C=CCC(F)(F)[C@@H]([NH3+])C(=O)[O-]	38522867	166163455	/nfs/dbraw/zinc/16/34/55/166163455.db2.gz	WFNLMYVNZNHEJF-BYPYZUCNSA-N	0	1	165.139	0.610	40	30		ACEBMN
C=CCC(F)(F)[C@H]([NH3+])C(=O)[O-]	38522866	166164528	/nfs/dbraw/zinc/16/45/28/166164528.db2.gz	WFNLMYVNZNHEJF-SCSAIBSYSA-N	0	1	165.139	0.610	40	30		ACEBMN
C=CC[N@@H+]1CC[C@H]1C(=O)[O-]	62710219	166179267	/nfs/dbraw/zinc/17/92/67/166179267.db2.gz	UKFQWAOGUIOOHX-LURJTMIESA-N	0	1	141.170	0.331	40	30		ACEBMN
C=CC[N@@H+]1CC[C@@H]1C(=O)[O-]	62710215	166181291	/nfs/dbraw/zinc/18/12/91/166181291.db2.gz	UKFQWAOGUIOOHX-ZCFIWIBFSA-N	0	1	141.170	0.331	40	30		ACEBMN
C=CCOCc1n[nH]c2c1CNC2	306142022	166196194	/nfs/dbraw/zinc/19/61/94/166196194.db2.gz	WNBCVAVPAJDBTH-UHFFFAOYSA-N	0	1	179.223	0.716	40	30		ACEBMN
C=CCc1c(C)[nH][nH]c1=O	100018767	166200457	/nfs/dbraw/zinc/20/04/57/166200457.db2.gz	HSBODWONLBSICL-LURJTMIESA-N	0	1	138.170	0.684	40	30		ACEBMN
C=CCc1c(C)[nH][nH]c1=O	100018765	166205564	/nfs/dbraw/zinc/20/55/64/166205564.db2.gz	HSBODWONLBSICL-ZCFIWIBFSA-N	0	1	138.170	0.684	40	30		ACEBMN
C=CCn1ncc(O)c(Cl)c1=O	38996283	166210021	/nfs/dbraw/zinc/21/00/21/166210021.db2.gz	YZQXBFGSCZWXKX-UHFFFAOYSA-N	0	1	186.598	0.788	40	30		ACEBMN
CC(O)=C1C=NS(C)(=O)=CC1=O	218803397	166236788	/nfs/dbraw/zinc/23/67/88/166236788.db2.gz	XZEJGISIULXGOS-LBPRGKRZSA-N	0	1	187.220	0.103	40	30		ACEBMN
CC(O)=C1C=NS(C)(=O)=CC1=O	218803316	166236956	/nfs/dbraw/zinc/23/69/56/166236956.db2.gz	XZEJGISIULXGOS-GFCCVEGCSA-N	0	1	187.220	0.103	40	30		ACEBMN
CC(=O)N(O)C(=O)Cc1ccccc1	71621782	166254515	/nfs/dbraw/zinc/25/45/15/166254515.db2.gz	VGEUWUQVCVPCJJ-UHFFFAOYSA-N	0	1	193.202	0.993	40	30		ACEBMN
CC(=O)[C@@H](C#N)C(N)=S	13215155	166294899	/nfs/dbraw/zinc/29/48/99/166294899.db2.gz	VRQHHDHZKZNHDZ-SCSAIBSYSA-N	0	1	142.183	0.001	40	30		ACEBMN
CC(=O)[C@H](C#N)C(N)=S	159517	166305087	/nfs/dbraw/zinc/30/50/87/166305087.db2.gz	VRQHHDHZKZNHDZ-BYPYZUCNSA-N	0	1	142.183	0.001	40	30		ACEBMN
CC(=O)c1nc(C)[nH]c1C#N	68591863	166314399	/nfs/dbraw/zinc/31/43/99/166314399.db2.gz	JZDWUXYSBCBLDK-UHFFFAOYSA-N	0	1	149.153	0.792	40	30		ACEBMN
CCN1CCCC(=NO)C1	255991321	167202864	/nfs/dbraw/zinc/20/28/64/167202864.db2.gz	NZBBRRATTILNRC-UHFFFAOYSA-N	0	1	142.202	0.932	40	30		ACEBMN
CCN1CCC/C(=N/O)C1	15020979	167204337	/nfs/dbraw/zinc/20/43/37/167204337.db2.gz	NZBBRRATTILNRC-FPLPWBNLSA-N	0	1	142.202	0.932	40	30		ACEBMN
CCN1CCN(C[C@H]2CO2)CC1	22211742	167212287	/nfs/dbraw/zinc/21/22/87/167212287.db2.gz	DCGCJWZDQFQWJF-VIFPVBQESA-N	0	1	170.256	0.023	40	30		ACEBMN
CCN1CCN(C[C@@H]2CO2)CC1	22211739	167212689	/nfs/dbraw/zinc/21/26/89/167212689.db2.gz	DCGCJWZDQFQWJF-SECBINFHSA-N	0	1	170.256	0.023	40	30		ACEBMN
CCN1CCN(C(C)(C)C#N)CC1	19935142	167212883	/nfs/dbraw/zinc/21/28/83/167212883.db2.gz	ZKKARDAWZYCPDQ-UHFFFAOYSA-N	0	1	181.283	0.926	40	30		ACEBMN
CC[N@H+]1CC[C@@H]2O[C@@H]2C1	95097770	167218604	/nfs/dbraw/zinc/21/86/04/167218604.db2.gz	JHYHOUQZOVGKLJ-NKWVEPMBSA-N	0	1	127.187	0.479	40	30		ACEBMN
CCOC(C)=Nc1[nH]cnc1C(N)=O	19872852	167315809	/nfs/dbraw/zinc/31/58/09/167315809.db2.gz	OGDKJNNSLNFZBI-XGICHPGQSA-N	0	1	196.210	0.595	40	30		ACEBMN
CCOC(=O)C(C#N)[C@@H](N)C(C)C	72210493	167344160	/nfs/dbraw/zinc/34/41/60/167344160.db2.gz	GQLLKPYIPOLIID-YUMQZZPRSA-N	0	1	184.239	0.673	40	30		ACEBMN
CCOC(=O)C(C#N)[C@H](N)C(C)C	72210491	167344964	/nfs/dbraw/zinc/34/49/64/167344964.db2.gz	GQLLKPYIPOLIID-JGVFFNPUSA-N	0	1	184.239	0.673	40	30		ACEBMN
CCOC(=O)C(C#N)[C@@H](N)C(C)C	72210494	167355933	/nfs/dbraw/zinc/35/59/33/167355933.db2.gz	GQLLKPYIPOLIID-SFYZADRCSA-N	0	1	184.239	0.673	40	30		ACEBMN
CCOC(=O)C(C#N)[C@H](N)C(C)C	72210492	167356809	/nfs/dbraw/zinc/35/68/09/167356809.db2.gz	GQLLKPYIPOLIID-HTQZYQBOSA-N	0	1	184.239	0.673	40	30		ACEBMN
CCOC(=O)c1cc(C#N)c[nH]c1=O	96529562	167368555	/nfs/dbraw/zinc/36/85/55/167368555.db2.gz	SZUBOBBXSJSURY-UHFFFAOYSA-N	0	1	192.174	0.836	40	30		ACEBMN
CCOC(=O)c1cc[nH]c(=O)c1C#N	21297311	167371660	/nfs/dbraw/zinc/37/16/60/167371660.db2.gz	VKNPSXLHUFALKB-UHFFFAOYSA-N	0	1	192.174	0.836	40	30		ACEBMN
CN1CCN([C@@H]2CCC/C2=N/O)CC1	100977236	167915897	/nfs/dbraw/zinc/91/58/97/167915897.db2.gz	ZCHOWNXZIAMOMH-QLWWJYNRSA-N	0	1	197.282	0.617	40	30		ACEBMN
COC(=O)c1noc(C)c1C(C)=NO	255978003	168139787	/nfs/dbraw/zinc/13/97/87/168139787.db2.gz	IACZFEOGSSWSCZ-UHFFFAOYSA-N	0	1	198.178	0.968	40	30		ACEBMN
COCCN1CCC[C@@H]1C=O	217551850	168159474	/nfs/dbraw/zinc/15/94/74/168159474.db2.gz	MNIWVOWTALVLAI-MRVPVSSYSA-N	0	1	157.213	0.296	40	30		ACEBMN
COCCN1CCC[C@H]1C=O	217551928	168164134	/nfs/dbraw/zinc/16/41/34/168164134.db2.gz	MNIWVOWTALVLAI-QMMMGPOBSA-N	0	1	157.213	0.296	40	30		ACEBMN
CON=C(C#N)[C@H]1CN2CCC1CC2	255979425	168200088	/nfs/dbraw/zinc/20/00/88/168200088.db2.gz	IQWCBYSUUOFOMF-VIFPVBQESA-N	0	1	193.250	0.854	40	30		ACEBMN
COc1ccc(/N=C/N(C)C)nn1	18066291	168244034	/nfs/dbraw/zinc/24/40/34/168244034.db2.gz	AXFXKADJJYUECX-RMKNXTFCSA-N	0	1	180.211	0.707	40	30		ACEBMN
COc1ccc(/N=C\N(C)C)nn1	104150625	168244396	/nfs/dbraw/zinc/24/43/96/168244396.db2.gz	AXFXKADJJYUECX-TWGQIWQCSA-N	0	1	180.211	0.707	40	30		ACEBMN
C[P@@]1(=O)C[C@H]2O[C@H]2C1	17060059	168290613	/nfs/dbraw/zinc/29/06/13/168290613.db2.gz	CANJRMOZHXYICM-WSUMQKFRSA-N	0	1	132.099	0.760	40	30		ACEBMN
CSc1nncc(/C(C)=N\O)n1	13108538	168317633	/nfs/dbraw/zinc/31/76/33/168317633.db2.gz	GLKZAJHBZFDUDT-WMZJFQQLSA-N	0	1	184.224	0.792	40	30		ACEBMN
C[C@@H](/C(=N/O)C1CC1)S(C)(=O)=O	96524507	168317722	/nfs/dbraw/zinc/31/77/22/168317722.db2.gz	SMXNARDLFMECGZ-MRAWZVPJSA-N	0	1	191.252	0.660	40	30		ACEBMN
C[C@@H](N)c1ncccc1C#N	75845100	168375664	/nfs/dbraw/zinc/37/56/64/168375664.db2.gz	MUASACHZEAEGCE-ZCFIWIBFSA-N	0	1	147.181	0.973	40	30		ACEBMN
C[C@H]1C=CC[C@H]2C(=O)N(O)C(=O)[C@H]12	100934344	168592467	/nfs/dbraw/zinc/59/24/67/168592467.db2.gz	DBNQJQVZXCMCDU-RRKCRQDMSA-N	0	1	181.191	0.573	40	30		ACEBMN
Cn1cc[nH+]c1/C=N/[O-]	95115840	169051778	/nfs/dbraw/zinc/05/17/78/169051778.db2.gz	UOXZSCQNOHAHIM-QPJJXVBHSA-N	0	1	125.131	0.228	40	30		ACEBMN
N#CCCNC(=O)CN1CCCCC1	40007859	169094272	/nfs/dbraw/zinc/09/42/72/169094272.db2.gz	BGRPDCAHXZYBDD-UHFFFAOYSA-N	0	1	195.266	0.502	40	30		ACEBMN
N#CCCc1c[nH]nn1	59915107	169096048	/nfs/dbraw/zinc/09/60/48/169096048.db2.gz	LWGISDLLUYVSFT-UHFFFAOYSA-N	0	1	122.131	0.261	40	30		ACEBMN
N#CCCc1cnn[nH]1	59915107	169096050	/nfs/dbraw/zinc/09/60/50/169096050.db2.gz	LWGISDLLUYVSFT-UHFFFAOYSA-N	0	1	122.131	0.261	40	30		ACEBMN
N#CCc1n[nH]c(C2CC2)n1	53994828	169103771	/nfs/dbraw/zinc/10/37/71/169103771.db2.gz	BVEHMPVXGRCLAQ-UHFFFAOYSA-N	0	1	148.169	0.748	40	30		ACEBMN
N#CC1CCN(C2CC2)C(=O)C1=O	217784191	169108550	/nfs/dbraw/zinc/10/85/50/169108550.db2.gz	PUVUAYHXZKSKBZ-LURJTMIESA-N	0	1	178.191	0.090	40	30		ACEBMN
N#CC1CCN(C2CC2)C(=O)C1=O	217784271	169112500	/nfs/dbraw/zinc/11/25/00/169112500.db2.gz	PUVUAYHXZKSKBZ-ZCFIWIBFSA-N	0	1	178.191	0.090	40	30		ACEBMN
N#Cc1coc(CN)c1	36455546	169129815	/nfs/dbraw/zinc/12/98/15/169129815.db2.gz	XCTNQPYJQUEHLF-UHFFFAOYSA-N	0	1	122.127	0.610	40	30		ACEBMN
N/C(=N\O)NC1CCCC1	26895421	169132977	/nfs/dbraw/zinc/13/29/77/169132977.db2.gz	GSNZBVDOEFOVCY-UHFFFAOYSA-N	0	1	143.190	0.223	40	30		ACEBMN
N=CNOC(=O)c1ccccc1	6514679	169134556	/nfs/dbraw/zinc/13/45/56/169134556.db2.gz	JDAMZTNDFOBTES-UHFFFAOYSA-N	0	1	164.164	0.745	40	30		ACEBMN
NN=Cc1ccc2[nH]nc(N)c2c1	254869515	169233913	/nfs/dbraw/zinc/23/39/13/169233913.db2.gz	KAETZMKTYPAXNE-UHFFFAOYSA-N	0	1	175.195	0.438	40	30		ACEBMN
N[C@@H](C=O)Cc1ccccc1	104555850	169243036	/nfs/dbraw/zinc/24/30/36/169243036.db2.gz	CQIUZHAQYHXKRY-SECBINFHSA-N	0	1	149.193	0.755	40	30		ACEBMN
Nc1cc2nonc2cc1/C(O)=N/[O-]	5943584	169288642	/nfs/dbraw/zinc/28/86/42/169288642.db2.gz	CQHVOSLBDNJOAV-UHFFFAOYSA-N	0	1	194.150	0.499	40	30		ACEBMN
O/N=C/c1cc(O)ccc1O	15046774	169313988	/nfs/dbraw/zinc/31/39/88/169313988.db2.gz	XHBLHEQHMFWIIJ-XBXARRHUSA-N	0	1	153.137	0.906	40	30		ACEBMN
O/N=C/c1nnnn1-c1ccccc1	96509957	169314535	/nfs/dbraw/zinc/31/45/35/169314535.db2.gz	MYTKRHBKLKJGKY-RMKNXTFCSA-N	0	1	189.178	0.470	40	30		ACEBMN
O/N=C\c1cccc(O)c1O	100468168	169315598	/nfs/dbraw/zinc/31/55/98/169315598.db2.gz	UAICVXLIXRIZBA-YWEYNIOJSA-N	0	1	153.137	0.906	40	30		ACEBMN
O=C(NO)c1ccc(F)cc1O	39647989	169331373	/nfs/dbraw/zinc/33/13/73/169331373.db2.gz	GRAOFHOPBBESHE-UHFFFAOYSA-N	0	1	171.127	0.650	40	30		ACEBMN
O=C1C=CC(=C2NC=C([O-])C=[NH+]2)C=C1	403188	169366865	/nfs/dbraw/zinc/36/68/65/169366865.db2.gz	VCVPXAPIDAKQDU-UHFFFAOYSA-N	0	1	188.186	0.967	40	30		ACEBMN
O=C1ON=C(c2ccccc2)/C1=N\O	100403398	169392238	/nfs/dbraw/zinc/39/22/38/169392238.db2.gz	WIHOWDUPQDKFQB-CSKARUKUSA-N	0	1	190.158	0.778	40	30		ACEBMN
O=C1[C@@H]2CC=CC[C@H]2C(=O)N1O	100533438	169392867	/nfs/dbraw/zinc/39/28/67/169392867.db2.gz	GNJKALOITRXADZ-PHDIDXHHSA-N	0	1	167.164	0.327	40	30		ACEBMN
O=C1[C@H]2CC=CC[C@H]2C(=O)N1O	100533441	169393248	/nfs/dbraw/zinc/39/32/48/169393248.db2.gz	GNJKALOITRXADZ-OLQVQODUSA-N	0	1	167.164	0.327	40	30		ACEBMN
O=C1[C@H]2CC=CC[C@@H]2C(=O)N1O	16137597	169393412	/nfs/dbraw/zinc/39/34/12/169393412.db2.gz	GNJKALOITRXADZ-WDSKDSINSA-N	0	1	167.164	0.327	40	30		ACEBMN
O=CCN1CCCC1	43803167	169396964	/nfs/dbraw/zinc/39/69/64/169396964.db2.gz	QIQRCPPUXQAGLN-UHFFFAOYSA-N	0	1	113.160	0.281	40	30		ACEBMN
O=CCCc1cnc[nH]1	39320199	169397024	/nfs/dbraw/zinc/39/70/24/169397024.db2.gz	HPOGTCJCFDTLAL-UHFFFAOYSA-N	0	1	124.143	0.541	40	30		ACEBMN
O=C[C@@H]1CC2CCN1CC2	34112012	169399850	/nfs/dbraw/zinc/39/98/50/169399850.db2.gz	MPPPMYRPVLJNRU-QMMMGPOBSA-N	0	1	139.198	0.670	40	30		ACEBMN
N#CC(C#N)[C@H]1CN2CCC1CC2	5572684	171017491	/nfs/dbraw/zinc/01/74/91/171017491.db2.gz	BUKCFODSLIUASM-JTQLQIEISA-N	0	1	175.235	0.992	40	30		ACEBMN
CN1CCCC1=[NH+]c1nnc[n-]1	16044032	171030131	/nfs/dbraw/zinc/03/01/31/171030131.db2.gz	AMVHBDMSJNWYDE-UXBLZVDNSA-N	0	1	165.200	0.560	40	30		ACEBMN
NC1=C(O)C(=O)c2ccccc2C1=O	18228572	171032760	/nfs/dbraw/zinc/03/27/60/171032760.db2.gz	XXQHXGIKOMVNOI-UHFFFAOYSA-N	0	1	189.170	0.794	40	30		ACEBMN
COC(=O)c1[nH]cnc1C#N	32143412	171049978	/nfs/dbraw/zinc/04/99/78/171049978.db2.gz	WFHXHWSOSWTZSL-UHFFFAOYSA-N	0	1	151.125	0.068	40	30		ACEBMN
CN1CCCC[C@@H]1C=O	34165097	171053166	/nfs/dbraw/zinc/05/31/66/171053166.db2.gz	HBQKERHWQDYYEM-SSDOTTSWSA-N	0	1	127.187	0.670	40	30		ACEBMN
CN1CCCC[C@H]1C=O	34165098	171053225	/nfs/dbraw/zinc/05/32/25/171053225.db2.gz	HBQKERHWQDYYEM-ZETCQYMHSA-N	0	1	127.187	0.670	40	30		ACEBMN
N#Cc1ccccc1CNCCO	35116486	171058252	/nfs/dbraw/zinc/05/82/52/171058252.db2.gz	WMYIIYCQNVEBRO-UHFFFAOYSA-N	0	1	176.219	0.640	40	30		ACEBMN
N#Cc1ccc2[nH]c(CN)nc2c1	45820950	171093124	/nfs/dbraw/zinc/09/31/24/171093124.db2.gz	DGSHKLYMULXSNX-UHFFFAOYSA-N	0	1	172.191	0.893	40	30		ACEBMN
C[N@H+]1CCC[C@@H](OC[C@@H]2CO2)C1	95095871	171136393	/nfs/dbraw/zinc/13/63/93/171136393.db2.gz	SDFQIJZSMFBKDY-RKDXNWHRSA-N	0	1	171.240	0.496	40	30		ACEBMN
CN1CC(CC#N)C1	107395449	171150781	/nfs/dbraw/zinc/15/07/81/171150781.db2.gz	IJZHUIPHMJXIPN-UHFFFAOYSA-N	0	1	110.160	0.462	40	30		ACEBMN
C#C[C@@H](N)c1cccnc1	83945108	171223423	/nfs/dbraw/zinc/22/34/23/171223423.db2.gz	LAWYBAHDJWVASL-MRVPVSSYSA-N	0	1	132.166	0.715	40	30		ACEBMN
N#C[C@H]1CCNC[C@@H]1F	238540407	344812150	/nfs/dbraw/zinc/81/21/50/344812150.db2.gz	CYOSERJTRKOYFU-RITPCOANSA-N	0	1	128.150	0.458	40	30		ACEBMN
N#CC(C#N)[C@@H]1CN2CCC1CC2	1639294	342953871	/nfs/dbraw/zinc/95/38/71/342953871.db2.gz	BUKCFODSLIUASM-SNVBAGLBSA-N	0	1	175.235	0.992	40	30		ACEBMN
CCCC(=O)c1c([O-])ccoc1=O	1708657	342960888	/nfs/dbraw/zinc/96/08/88/342960888.db2.gz	LSTBXNPGQPBBMT-QMMMGPOBSA-N	0	1	182.175	0.611	40	30		ACEBMN
CC1=C[C@@H](C)[C@H]2C(=O)N(O)C(=O)[C@H]2C1	4151740	342988210	/nfs/dbraw/zinc/98/82/10/342988210.db2.gz	QQPOHGCVHYUWIL-GJMOJQLCSA-N	0	1	195.218	0.963	40	30		ACEBMN
C[C@H]1CC(C#N)C(=O)O1	5082841	342998654	/nfs/dbraw/zinc/99/86/54/342998654.db2.gz	HEUVPDHMKYRCDO-WHFBIAKZSA-N	0	1	125.127	0.462	40	30		ACEBMN
CC1(C)CC(C#N)C(=O)O1	5082538	342998672	/nfs/dbraw/zinc/99/86/72/342998672.db2.gz	MWENPJVIVAZSDN-RXMQYKEDSA-N	0	1	139.154	0.852	40	30		ACEBMN
C[C@H]1CC(C#N)C(=O)O1	5082838	342998745	/nfs/dbraw/zinc/99/87/45/342998745.db2.gz	HEUVPDHMKYRCDO-CRCLSJGQSA-N	0	1	125.127	0.462	40	30		ACEBMN
CC1(C)CC(C#N)C(=O)O1	5496749	343003772	/nfs/dbraw/zinc/00/37/72/343003772.db2.gz	MWENPJVIVAZSDN-YFKPBYRVSA-N	0	1	139.154	0.852	40	30		ACEBMN
Cc1ccsc1C=NNC(=N)NO	6491644	343015218	/nfs/dbraw/zinc/01/52/18/343015218.db2.gz	HGUFMAHTABPVOQ-RUDMXATFSA-N	0	1	198.251	0.684	40	30		ACEBMN
CCCC1CC(=O)C(O)=C1O	14721822	343039888	/nfs/dbraw/zinc/03/98/88/343039888.db2.gz	LFRFNLMDZHTVHB-JGVFFNPUSA-N	0	1	156.181	0.017	40	30	biogenic,in-vitro	ACEBMN
Cc1nnc(NC(=O)CN)s1	31959167	343094541	/nfs/dbraw/zinc/09/45/41/343094541.db2.gz	YTMDPJYCYLTHQJ-UHFFFAOYSA-N	0	1	172.213	0.393	40	30		ACEBMN
O/N=C1\CC[N@H+]2CC[C@H]1C2	36458575	343145999	/nfs/dbraw/zinc/14/59/99/343145999.db2.gz	BISSTFJMMIUKGD-KRHCVIHDSA-N	0	1	140.186	0.542	40	30		ACEBMN
Cc1ncc(CC#N)[nH]1	44369604	343264308	/nfs/dbraw/zinc/26/43/08/343264308.db2.gz	ACMGYAIDSNGFQX-UHFFFAOYSA-N	0	1	121.143	0.784	40	30		ACEBMN
C[C@H](/C(=N/O)C1CC1)S(C)(=O)=O	96524508	343698243	/nfs/dbraw/zinc/69/82/43/343698243.db2.gz	SMXNARDLFMECGZ-PEMHCNBZSA-N	0	1	191.252	0.660	40	30		ACEBMN
CC1=C[C@@H](C)[C@H]2C(=O)N(O)C(=O)[C@@H]2C1	96902017	343701580	/nfs/dbraw/zinc/70/15/80/343701580.db2.gz	QQPOHGCVHYUWIL-BWZBUEFSSA-N	0	1	195.218	0.963	40	30		ACEBMN
CCCC1CC(=O)C(O)=C1O	100065945	343710158	/nfs/dbraw/zinc/71/01/58/343710158.db2.gz	LFRFNLMDZHTVHB-HTQZYQBOSA-N	0	1	156.181	0.017	40	30	biogenic,in-vitro	ACEBMN
CCCC1CC(=O)C(O)=C1O	100065944	343710176	/nfs/dbraw/zinc/71/01/76/343710176.db2.gz	LFRFNLMDZHTVHB-SFYZADRCSA-N	0	1	156.181	0.017	40	30	biogenic,in-vitro	ACEBMN
CN1CCC[C@H]1C=O	100183427	343712391	/nfs/dbraw/zinc/71/23/91/343712391.db2.gz	YKEKIXBCQILKAU-LURJTMIESA-N	0	1	113.160	0.280	40	30		ACEBMN
CN1CCC[C@@H]1C=O	100193655	343712435	/nfs/dbraw/zinc/71/24/35/343712435.db2.gz	YKEKIXBCQILKAU-ZCFIWIBFSA-N	0	1	113.160	0.280	40	30		ACEBMN
CC1=C[C@@H](C)[C@@H]2C(=O)N(O)C(=O)[C@@H]2C1	102695302	343726260	/nfs/dbraw/zinc/72/62/60/343726260.db2.gz	QQPOHGCVHYUWIL-PRJMDXOYSA-N	0	1	195.218	0.963	40	30		ACEBMN
CC12CN3CC(CN(C3)C1)/C2=N/O	104110970	343728820	/nfs/dbraw/zinc/72/88/20/343728820.db2.gz	OWOVOWIYBZMAKV-NTMALXAHSA-N	0	1	181.239	0.041	40	30		ACEBMN
CN1CCCC1=[NH+]c1nnc[n-]1	104150601	343729352	/nfs/dbraw/zinc/72/93/52/343729352.db2.gz	AMVHBDMSJNWYDE-POHAHGRESA-N	0	1	165.200	0.560	40	30		ACEBMN
CC(=NNC(=N)NO)c1ccccc1	137786036	343986788	/nfs/dbraw/zinc/98/67/88/343986788.db2.gz	KYCDICZLJGQWGC-XFFZJAGNSA-N	0	1	192.222	0.704	40	30		ACEBMN
CC(C)N1CCC(C#N)C(=O)C1=O	217784586	344405982	/nfs/dbraw/zinc/40/59/82/344405982.db2.gz	JRMLBIJFEGKCGC-ZETCQYMHSA-N	0	1	180.207	0.336	40	30		ACEBMN
CCCN1CCC(C#N)C(=O)C1=O	217784967	344405996	/nfs/dbraw/zinc/40/59/96/344405996.db2.gz	QBLPKTDKQJMSLR-ZETCQYMHSA-N	0	1	180.207	0.338	40	30		ACEBMN
CCCN1CCC(C#N)C(=O)C1=O	217785066	344406169	/nfs/dbraw/zinc/40/61/69/344406169.db2.gz	QBLPKTDKQJMSLR-SSDOTTSWSA-N	0	1	180.207	0.338	40	30		ACEBMN
CC(C)N1CCC(C#N)C(=O)C1=O	217784672	344406297	/nfs/dbraw/zinc/40/62/97/344406297.db2.gz	JRMLBIJFEGKCGC-SSDOTTSWSA-N	0	1	180.207	0.336	40	30		ACEBMN
N#C[C@@H]1CCNC[C@@H]1F	238543980	344812046	/nfs/dbraw/zinc/81/20/46/344812046.db2.gz	CYOSERJTRKOYFU-WDSKDSINSA-N	0	1	128.150	0.458	40	30		ACEBMN
N#C[C@@H]1CCNC[C@H]1F	238714983	344821037	/nfs/dbraw/zinc/82/10/37/344821037.db2.gz	CYOSERJTRKOYFU-NTSWFWBYSA-N	0	1	128.150	0.458	40	30		ACEBMN
N#C[C@H]1CCNC[C@H]1F	238713804	344821121	/nfs/dbraw/zinc/82/11/21/344821121.db2.gz	CYOSERJTRKOYFU-PHDIDXHHSA-N	0	1	128.150	0.458	40	30		ACEBMN
N#C[C@@H]1CNC[C@@H]1C(F)(F)F	259572200	344949529	/nfs/dbraw/zinc/94/95/29/344949529.db2.gz	DGKZUFCHMXIORE-UHNVWZDZSA-N	0	1	164.130	0.908	40	30		ACEBMN
N#C[C@H]1CNC[C@@H]1C(F)(F)F	259572202	344949653	/nfs/dbraw/zinc/94/96/53/344949653.db2.gz	DGKZUFCHMXIORE-WHFBIAKZSA-N	0	1	164.130	0.908	40	30		ACEBMN
N#C[C@@H]1CNC[C@H]1C(F)(F)F	259572197	344949737	/nfs/dbraw/zinc/94/97/37/344949737.db2.gz	DGKZUFCHMXIORE-RFZPGFLSSA-N	0	1	164.130	0.908	40	30		ACEBMN
N#C[C@H]1CNC[C@H]1C(F)(F)F	259572196	344949749	/nfs/dbraw/zinc/94/97/49/344949749.db2.gz	DGKZUFCHMXIORE-CRCLSJGQSA-N	0	1	164.130	0.908	40	30		ACEBMN
O=[N+]([O-])C1/C(=N\O)[C@H]2CC[C@@H]1C2	5081830	351337288	/nfs/dbraw/zinc/33/72/88/351337288.db2.gz	HJFHWBIHUNKDBD-AMZKBRSHSA-N	0	1	170.168	0.892	40	30		ACEBMN
C[C@@H]1CC(C#N)C(=O)O1	5082836	351337400	/nfs/dbraw/zinc/33/74/00/351337400.db2.gz	HEUVPDHMKYRCDO-RFZPGFLSSA-N	0	1	125.127	0.462	40	30		ACEBMN
C[C@@H]1CC(C#N)C(=O)O1	5082840	351337495	/nfs/dbraw/zinc/33/74/95/351337495.db2.gz	HEUVPDHMKYRCDO-UHNVWZDZSA-N	0	1	125.127	0.462	40	30		ACEBMN
C[C@@H]1C=CC[C@@H]2C(=O)N(O)C(=O)[C@@H]21	5527937	351345292	/nfs/dbraw/zinc/34/52/92/351345292.db2.gz	DBNQJQVZXCMCDU-DSYKOEDSSA-N	0	1	181.191	0.573	40	30		ACEBMN
CC(C)CCON=C(N)N	33777747	351432299	/nfs/dbraw/zinc/43/22/99/351432299.db2.gz	RVFCBZACZGENNV-UHFFFAOYSA-N	0	1	145.206	0.238	40	30		ACEBMN
O=C[C@H]1CC2CCN1CC2	34112011	351434567	/nfs/dbraw/zinc/43/45/67/351434567.db2.gz	MPPPMYRPVLJNRU-MRVPVSSYSA-N	0	1	139.198	0.670	40	30		ACEBMN
c1csc(NC2=NCCN2)n1	39132890	351495152	/nfs/dbraw/zinc/49/51/52/351495152.db2.gz	BRMMPBQDUDFUTL-UHFFFAOYSA-N	0	1	168.225	0.323	40	30		ACEBMN
CCOc1cn[nH]c1CC#N	39395155	351501918	/nfs/dbraw/zinc/50/19/18/351501918.db2.gz	ZKKOPWPTKHVZPV-UHFFFAOYSA-N	0	1	151.169	0.874	40	30		ACEBMN
O=C[C@H]1CC[N@H+](C2CC2)C1	95098379	351668752	/nfs/dbraw/zinc/66/87/52/351668752.db2.gz	URSSLZKYOVUUOS-ZETCQYMHSA-N	0	1	139.198	0.670	40	30		ACEBMN
O=C[C@@H]1CC[N@H+](C2CC2)C1	95098380	351669126	/nfs/dbraw/zinc/66/91/26/351669126.db2.gz	URSSLZKYOVUUOS-SSDOTTSWSA-N	0	1	139.198	0.670	40	30		ACEBMN
C[C@@H]1C=CC[C@H]2C(=O)N(O)C(=O)[C@H]12	100934343	351702214	/nfs/dbraw/zinc/70/22/14/351702214.db2.gz	DBNQJQVZXCMCDU-FSDSQADBSA-N	0	1	181.191	0.573	40	30		ACEBMN
CN1CCN([C@H]2CCC/C2=N/O)CC1	100977239	351702576	/nfs/dbraw/zinc/70/25/76/351702576.db2.gz	ZCHOWNXZIAMOMH-RGAIUGGKSA-N	0	1	197.282	0.617	40	30		ACEBMN
O=[N+]([O-])C1/C(=N/O)[C@H]2CC[C@@H]1C2	104112352	351709800	/nfs/dbraw/zinc/70/98/00/351709800.db2.gz	HJFHWBIHUNKDBD-FQTDQAHHSA-N	0	1	170.168	0.892	40	30		ACEBMN
C[C@@H]1C=CC[C@@H]2C(=O)N(O)C(=O)[C@H]21	248329283	351830606	/nfs/dbraw/zinc/83/06/06/351830606.db2.gz	DBNQJQVZXCMCDU-VQVTYTSYSA-N	0	1	181.191	0.573	40	30		ACEBMN
C[C@@H]1C=CC[C@H]2C(=O)N(O)C(=O)[C@@H]12	248329282	351830976	/nfs/dbraw/zinc/83/09/76/351830976.db2.gz	DBNQJQVZXCMCDU-QYNIQEEDSA-N	0	1	181.191	0.573	40	30		ACEBMN
ON=Cc1ccc(O)c(O)c1O	254758215	351847313	/nfs/dbraw/zinc/84/73/13/351847313.db2.gz	BIKJYLCODCGCEF-UHFFFAOYSA-N	0	1	169.136	0.612	40	30		ACEBMN
CC(C)CN1CCC(C#N)C(=O)C1=O	217785265	371712088	/nfs/dbraw/zinc/71/20/88/371712088.db2.gz	LMGCCNORNPPMJM-MRVPVSSYSA-N	0	1	194.234	0.584	40	30		ACEBMN
CC(C)CN1CCC(C#N)C(=O)C1=O	217785179	371712398	/nfs/dbraw/zinc/71/23/98/371712398.db2.gz	LMGCCNORNPPMJM-QMMMGPOBSA-N	0	1	194.234	0.584	40	30		ACEBMN
N#Cc1cc(N)c([O-])c(C[NH3+])c1	225722267	375422492	/nfs/dbraw/zinc/42/24/92/375422492.db2.gz	STHOHOBGQIZKTI-UHFFFAOYSA-N	0	1	163.180	0.305	40	30		ACEBMN
C[NH+](C)Cc1cc(C#N)cc(N)c1[O-]	225723080	375422522	/nfs/dbraw/zinc/42/25/22/375422522.db2.gz	LFJCVKYNLNHRAY-UHFFFAOYSA-N	0	1	191.234	0.908	40	30		ACEBMN
[O-]N=C(Cl)c1[nH]cc[nH+]1	228914126	527589872	/nfs/dbraw/zinc/58/98/72/527589872.db2.gz	QDXSIQSRCYUBJK-BAQGIRSFSA-N	0	1	145.549	0.784	40	30		ACEBMN