smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCCOCCN/C(N)=N/O	52834148	571675824	/nfs/dbraw/zinc/67/58/24/571675824.db2.gz	UNPOJEXFFSRLCB-UHFFFAOYSA-N	0	0	177.204	-1.057	10	30		AAEERN
Cc1[nH]c(=O)[nH]c(=O)c1/C(N)=N/O	21962412	571677015	/nfs/dbraw/zinc/67/70/15/571677015.db2.gz	GBYHPUOVKGNQQI-UHFFFAOYSA-N	0	0	184.155	-1.534	10	30		AAEERN
N/C(=N/O)N(CCO)CCO	52834021	571677353	/nfs/dbraw/zinc/67/73/53/571677353.db2.gz	MEZVKKNQEQWYBR-UHFFFAOYSA-N	0	0	163.177	-2.023	10	30		AAEERN
CCN(CC(=O)NC)/C(N)=N/O	52834076	571677588	/nfs/dbraw/zinc/67/75/88/571677588.db2.gz	HALYXSSMPFCFNY-UHFFFAOYSA-N	0	0	174.204	-1.242	10	30		AAEERN
COC[C@@H](O)CN(C)/C(N)=N/O	52834739	571677904	/nfs/dbraw/zinc/67/79/04/571677904.db2.gz	KCGWCAIYXRAWLG-YFKPBYRVSA-N	0	0	177.204	-1.371	10	30		AAEERN
CS(=O)(=O)NCCN/C(N)=N/O	52833764	571678552	/nfs/dbraw/zinc/67/85/52/571678552.db2.gz	KSTOXLFTBZEUBW-UHFFFAOYSA-N	0	0	196.232	-2.171	10	30		AAEERN
CC(C)N(CC(N)=O)/C(N)=N/O	52834299	571678715	/nfs/dbraw/zinc/67/87/15/571678715.db2.gz	CLHBHVFBAJSPKA-UHFFFAOYSA-N	0	0	174.204	-1.114	10	30		AAEERN
CCNC(=O)CN(C)/C(N)=N/O	52834403	571678849	/nfs/dbraw/zinc/67/88/49/571678849.db2.gz	IYOSHPPHXVBIHR-UHFFFAOYSA-N	0	0	174.204	-1.242	10	30		AAEERN
CS(=O)(=O)CCNC/C(N)=N/O	70603360	571680724	/nfs/dbraw/zinc/68/07/24/571680724.db2.gz	UQKVYSCZWMHKRP-UHFFFAOYSA-N	0	0	195.244	-1.633	10	30		AAEERN
CCNC(=O)CNC/C(N)=N/O	70605437	571681096	/nfs/dbraw/zinc/68/10/96/571681096.db2.gz	FVNKHGVVJCFBKG-UHFFFAOYSA-N	0	0	174.204	-1.542	10	30		AAEERN
CCNC(=O)CN[C@@H](C)/C(N)=N/O	70605443	571681517	/nfs/dbraw/zinc/68/15/17/571681517.db2.gz	XWIFGOHHDJUIJH-YFKPBYRVSA-N	0	0	188.231	-1.153	10	30		AAEERN
CN(C)C(=O)CNC/C(N)=N/O	70605100	571681669	/nfs/dbraw/zinc/68/16/69/571681669.db2.gz	ZQFIMWHTOHXCQV-UHFFFAOYSA-N	0	0	174.204	-1.589	10	30		AAEERN
CC[C@H](NCC(=O)NC)/C(N)=N/O	70605089	571681760	/nfs/dbraw/zinc/68/17/60/571681760.db2.gz	JJHBKOXTNVYIFG-YFKPBYRVSA-N	0	0	188.231	-1.153	10	30		AAEERN
CCNC(=O)CN[C@H](C)/C(N)=N/O	70605444	571682055	/nfs/dbraw/zinc/68/20/55/571682055.db2.gz	XWIFGOHHDJUIJH-RXMQYKEDSA-N	0	0	188.231	-1.153	10	30		AAEERN
C[C@@H](NCC(=O)N(C)C)/C(N)=N/O	70605107	571682404	/nfs/dbraw/zinc/68/24/04/571682404.db2.gz	HRBMZOKGXIJJPO-RXMQYKEDSA-N	0	0	188.231	-1.201	10	30		AAEERN
CC(=O)NCCN[C@@H](C)/C(N)=N/O	70605594	571682554	/nfs/dbraw/zinc/68/25/54/571682554.db2.gz	BHQZVDXWVTUJKK-YFKPBYRVSA-N	0	0	188.231	-1.153	10	30		AAEERN
CC[C@@H](NCC(=O)NC)/C(N)=N/O	70605090	571682640	/nfs/dbraw/zinc/68/26/40/571682640.db2.gz	JJHBKOXTNVYIFG-RXMQYKEDSA-N	0	0	188.231	-1.153	10	30		AAEERN
C[C@H](NCC(=O)N(C)C)/C(N)=N/O	70605106	571682699	/nfs/dbraw/zinc/68/26/99/571682699.db2.gz	HRBMZOKGXIJJPO-YFKPBYRVSA-N	0	0	188.231	-1.201	10	30		AAEERN
CNC(=O)CN[C@H](C)/C(N)=N/O	70605093	571683032	/nfs/dbraw/zinc/68/30/32/571683032.db2.gz	DCTIXFAZNXZCEC-SCSAIBSYSA-N	0	0	174.204	-1.543	10	30		AAEERN
CC[C@@H](NCC(N)=O)/C(N)=N/O	70604557	571683134	/nfs/dbraw/zinc/68/31/34/571683134.db2.gz	VRPDNSAZKSIJKN-SCSAIBSYSA-N	0	0	174.204	-1.414	10	30		AAEERN
CC(=O)NCCN[C@H](C)/C(N)=N/O	70605595	571683139	/nfs/dbraw/zinc/68/31/39/571683139.db2.gz	BHQZVDXWVTUJKK-RXMQYKEDSA-N	0	0	188.231	-1.153	10	30		AAEERN
CC[C@H](NCC(N)=O)/C(N)=N/O	70604556	571683601	/nfs/dbraw/zinc/68/36/01/571683601.db2.gz	VRPDNSAZKSIJKN-BYPYZUCNSA-N	0	0	174.204	-1.414	10	30		AAEERN
CNC(=O)CN[C@@H](C)/C(N)=N/O	70605092	571683606	/nfs/dbraw/zinc/68/36/06/571683606.db2.gz	DCTIXFAZNXZCEC-BYPYZUCNSA-N	0	0	174.204	-1.543	10	30		AAEERN
COCCC(=O)NC/C(N)=N/O	53732118	571683804	/nfs/dbraw/zinc/68/38/04/571683804.db2.gz	BSHTZOSHVDAENK-UHFFFAOYSA-N	0	0	175.188	-1.115	10	30		AAEERN
Cn1cnnc1CNC/C(N)=N/O	70606072	571684254	/nfs/dbraw/zinc/68/42/54/571684254.db2.gz	JPFFCZAOEVVGKG-UHFFFAOYSA-N	0	0	184.203	-1.349	10	30		AAEERN
CC[C@@H](N[C@@H](C)C(N)=O)/C(N)=N/O	70605629	571684350	/nfs/dbraw/zinc/68/43/50/571684350.db2.gz	FPGPELOQVRXLAN-CRCLSJGQSA-N	0	0	188.231	-1.025	10	30		AAEERN
CC(C)(NC/C(N)=N/O)C(N)=O	70607436	571684438	/nfs/dbraw/zinc/68/44/38/571684438.db2.gz	CDGLDDYZMJSXQJ-UHFFFAOYSA-N	0	0	174.204	-1.414	10	30		AAEERN
N/C(CNCC(=O)NC1CC1)=N/O	70605687	571684476	/nfs/dbraw/zinc/68/44/76/571684476.db2.gz	ZYBASIORQQGYTB-UHFFFAOYSA-N	0	0	186.215	-1.399	10	30		AAEERN
C[C@H](NC(C)(C)C(N)=O)/C(N)=N/O	70607442	571685606	/nfs/dbraw/zinc/68/56/06/571685606.db2.gz	HUGONFDTXRSDRY-BYPYZUCNSA-N	0	0	188.231	-1.025	10	30		AAEERN
CC[C@@H](N[C@H](C)C(N)=O)/C(N)=N/O	70605631	571684537	/nfs/dbraw/zinc/68/45/37/571684537.db2.gz	FPGPELOQVRXLAN-RFZPGFLSSA-N	0	0	188.231	-1.025	10	30		AAEERN
CCNC(=O)[C@H](C)NC/C(N)=N/O	70608911	571685801	/nfs/dbraw/zinc/68/58/01/571685801.db2.gz	JHMBCULQDQJWGA-YFKPBYRVSA-N	0	0	188.231	-1.153	10	30		AAEERN
C[C@H](N[C@H](C)/C(N)=N/O)C(N)=O	70605635	571684569	/nfs/dbraw/zinc/68/45/69/571684569.db2.gz	IXWLRGAMBAVHJA-DMTCNVIQSA-N	0	0	174.204	-1.415	10	30		AAEERN
C[C@@H](NC/C(N)=N/O)C(=O)N(C)C	70608961	571684783	/nfs/dbraw/zinc/68/47/83/571684783.db2.gz	JEXLIGHELALHOG-RXMQYKEDSA-N	0	0	188.231	-1.201	10	30		AAEERN
CC[C@H](N[C@@H](C)C(N)=O)/C(N)=N/O	70605628	571684872	/nfs/dbraw/zinc/68/48/72/571684872.db2.gz	FPGPELOQVRXLAN-WHFBIAKZSA-N	0	0	188.231	-1.025	10	30		AAEERN
CNC(=O)[C@H](C)N[C@@H](C)/C(N)=N/O	70608509	571684940	/nfs/dbraw/zinc/68/49/40/571684940.db2.gz	XIDLDBUWYQFARR-WHFBIAKZSA-N	0	0	188.231	-1.155	10	30		AAEERN
CNC(=O)[C@@H](C)NC/C(N)=N/O	70608498	571684978	/nfs/dbraw/zinc/68/49/78/571684978.db2.gz	JMYGBXOCQLCYDI-SCSAIBSYSA-N	0	0	174.204	-1.543	10	30		AAEERN
CNC(=O)[C@H](C)N[C@H](C)/C(N)=N/O	70608510	571685138	/nfs/dbraw/zinc/68/51/38/571685138.db2.gz	XIDLDBUWYQFARR-UHNVWZDZSA-N	0	0	188.231	-1.155	10	30		AAEERN
CNC(=O)[C@@H](C)N[C@@H](C)/C(N)=N/O	70608511	571685165	/nfs/dbraw/zinc/68/51/65/571685165.db2.gz	XIDLDBUWYQFARR-CRCLSJGQSA-N	0	0	188.231	-1.155	10	30		AAEERN
C[C@@H](N[C@H](C)/C(N)=N/O)C(N)=O	70605637	571685647	/nfs/dbraw/zinc/68/56/47/571685647.db2.gz	IXWLRGAMBAVHJA-QWWZWVQMSA-N	0	0	174.204	-1.415	10	30		AAEERN
C[C@H](N[C@@H](C)/C(N)=N/O)C(N)=O	70605634	571685726	/nfs/dbraw/zinc/68/57/26/571685726.db2.gz	IXWLRGAMBAVHJA-IMJSIDKUSA-N	0	0	174.204	-1.415	10	30		AAEERN
CCNC(=O)[C@@H](C)NC/C(N)=N/O	70608910	571685990	/nfs/dbraw/zinc/68/59/90/571685990.db2.gz	JHMBCULQDQJWGA-RXMQYKEDSA-N	0	0	188.231	-1.153	10	30		AAEERN
C[C@H](N[C@H](C)C(N)=O)/C(N)=N/O	70605636	571686037	/nfs/dbraw/zinc/68/60/37/571686037.db2.gz	IXWLRGAMBAVHJA-IUYQGCFVSA-N	0	0	174.204	-1.415	10	30		AAEERN
C[C@H](NC/C(N)=N/O)C(=O)N(C)C	70608960	571686383	/nfs/dbraw/zinc/68/63/83/571686383.db2.gz	JEXLIGHELALHOG-YFKPBYRVSA-N	0	0	188.231	-1.201	10	30		AAEERN
CC[C@H](N[C@H](C)C(N)=O)/C(N)=N/O	70605630	571686254	/nfs/dbraw/zinc/68/62/54/571686254.db2.gz	FPGPELOQVRXLAN-UHNVWZDZSA-N	0	0	188.231	-1.025	10	30		AAEERN
C[C@@H](NC(C)(C)C(N)=O)/C(N)=N/O	70607443	571686270	/nfs/dbraw/zinc/68/62/70/571686270.db2.gz	HUGONFDTXRSDRY-SCSAIBSYSA-N	0	0	188.231	-1.025	10	30		AAEERN
CCCNC(=O)CNC/C(N)=N/O	70605673	571686354	/nfs/dbraw/zinc/68/63/54/571686354.db2.gz	DGDIGGDXQQXHGU-UHFFFAOYSA-N	0	0	188.231	-1.151	10	30		AAEERN
CNC(=O)[C@H](C)NC/C(N)=N/O	70608497	571686953	/nfs/dbraw/zinc/68/69/53/571686953.db2.gz	JMYGBXOCQLCYDI-BYPYZUCNSA-N	0	0	174.204	-1.543	10	30		AAEERN
CNC(=O)[C@@H](C)N[C@H](C)/C(N)=N/O	70608512	571687115	/nfs/dbraw/zinc/68/71/15/571687115.db2.gz	XIDLDBUWYQFARR-RFZPGFLSSA-N	0	0	188.231	-1.155	10	30		AAEERN
C[C@H](CNS(C)(=O)=O)/C(N)=N/O	54156187	571688705	/nfs/dbraw/zinc/68/87/05/571688705.db2.gz	BKEIRNQIKOARHC-SCSAIBSYSA-N	0	0	195.244	-1.082	10	30		AAEERN
C[C@@H](CNS(C)(=O)=O)/C(N)=N/O	54156186	571689234	/nfs/dbraw/zinc/68/92/34/571689234.db2.gz	BKEIRNQIKOARHC-BYPYZUCNSA-N	0	0	195.244	-1.082	10	30		AAEERN
C[C@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-]	8577162	571692589	/nfs/dbraw/zinc/69/25/89/571692589.db2.gz	JQDFGZKKXBEANU-IUYQGCFVSA-N	0	0	192.240	-1.167	10	30	endogenous,in-man	AAEERN
C[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-]	8577160	571692668	/nfs/dbraw/zinc/69/26/68/571692668.db2.gz	JQDFGZKKXBEANU-IMJSIDKUSA-N	0	0	192.240	-1.167	10	30	endogenous,in-man	AAEERN
CC(=O)N[C@H]([C@H](O)C=O)[C@@H](O)CO	213970022	571694575	/nfs/dbraw/zinc/69/45/75/571694575.db2.gz	HVDUNWHYMNKHNB-DSYKOEDSSA-N	0	0	191.183	-2.596	10	30		AAEERN
CC(=O)N[C@@H]([C@H](O)C=O)[C@@H](O)CO	213970092	571695573	/nfs/dbraw/zinc/69/55/73/571695573.db2.gz	HVDUNWHYMNKHNB-VQVTYTSYSA-N	0	0	191.183	-2.596	10	30		AAEERN
CC(=O)N[C@H]([C@H](O)C=O)[C@H](O)CO	213969903	571696309	/nfs/dbraw/zinc/69/63/09/571696309.db2.gz	HVDUNWHYMNKHNB-FSDSQADBSA-N	0	0	191.183	-2.596	10	30		AAEERN
O=C(CCNC(=O)CO)NO	11638937	571711543	/nfs/dbraw/zinc/71/15/43/571711543.db2.gz	BMKCLYQPCZKAQR-UHFFFAOYSA-N	0	0	162.145	-2.010	10	30		AAEERN
C[C@H]1CN(O)C(=O)[C@@H]1NN	104535931	571721365	/nfs/dbraw/zinc/72/13/65/571721365.db2.gz	HRXGDQPORDLZPF-IUYQGCFVSA-N	0	0	145.162	-1.314	10	30		AAEERN
C[C@@H]1CN(O)C(=O)[C@@H]1NN	104535927	571722089	/nfs/dbraw/zinc/72/20/89/571722089.db2.gz	HRXGDQPORDLZPF-QWWZWVQMSA-N	0	0	145.162	-1.314	10	30		AAEERN
CSO[C@@H](C=O)[C@H](O)[C@H](O)CO	116663796	571722997	/nfs/dbraw/zinc/72/29/97/571722997.db2.gz	KUBSXAOLPFMNAI-NGJCXOISSA-N	0	0	196.224	-1.437	10	30		AAEERN
CN(CC#N)S(N)(=O)=O	116758003	571727835	/nfs/dbraw/zinc/72/78/35/571727835.db2.gz	IYLNJUTTWRPGNW-UHFFFAOYSA-N	0	0	149.175	-1.355	10	30		AAEERN
COC(=O)C(=O)N1C(=O)C[C@@H]1CC=O	214184072	571730879	/nfs/dbraw/zinc/73/08/79/571730879.db2.gz	RQJOIWUPNMIZFW-YFKPBYRVSA-N	0	0	199.162	-1.124	10	30		AAEERN
C=CCNC(=O)CN1CC(O)C1	70839913	571734157	/nfs/dbraw/zinc/73/41/57/571734157.db2.gz	YPASZHJBHNMLBN-UHFFFAOYSA-N	0	0	170.212	-1.035	10	30		AAEERN
O=C[C@H](CO)O[C@@H](O)[C@H](O)CO	217657920	571734336	/nfs/dbraw/zinc/73/43/36/571734336.db2.gz	JBUHXSFWKJVOOK-HSUXUTPPSA-N	0	0	180.156	-2.766	10	30		AAEERN
O=C[C@H](CO)O[C@H](O)[C@H](O)CO	217657767	571735510	/nfs/dbraw/zinc/73/55/10/571735510.db2.gz	JBUHXSFWKJVOOK-PBXRRBTRSA-N	0	0	180.156	-2.766	10	30		AAEERN
N/C(CNS(=O)(=O)C1CC1)=N\O	70910624	571740726	/nfs/dbraw/zinc/74/07/26/571740726.db2.gz	ANGRYYDKSMAYJQ-UHFFFAOYSA-N	0	0	193.228	-1.185	10	30		AAEERN
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	13548821	571745049	/nfs/dbraw/zinc/74/50/49/571745049.db2.gz	VYPPEYAOCURAAE-FSIIMWSLSA-N	0	0	178.140	-3.172	10	30		AAEERN
O=C[C@H](O)C[C@H](O)[C@@H](O)CO	25695776	571746844	/nfs/dbraw/zinc/74/68/44/571746844.db2.gz	KDSPLKNONIUZSZ-SRQIZXRXSA-N	0	0	164.157	-2.350	10	30		AAEERN
C#CCCCC(=O)N[C@H](CO)C(N)=O	214332953	571749599	/nfs/dbraw/zinc/74/95/99/571749599.db2.gz	BICNPKXATZSHPU-SSDOTTSWSA-N	0	0	198.222	-1.248	10	30		AAEERN
C[C@]1(O)C(=O)C=C[C@@H](O)[C@@H]1O	205004474	571750334	/nfs/dbraw/zinc/75/03/34/571750334.db2.gz	HAANJZCKWHVEEU-PIYBLCFFSA-N	0	0	158.153	-1.402	10	30		AAEERN
O=C1COC(=O)/C1=N\O	205070625	571754541	/nfs/dbraw/zinc/75/45/41/571754541.db2.gz	SZCNBRZQASOGGF-HYXAFXHYSA-N	0	0	129.071	-1.058	10	30		AAEERN
O=C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O	13548816	571754268	/nfs/dbraw/zinc/75/42/68/571754268.db2.gz	VYPPEYAOCURAAE-FBXFSONDSA-N	0	0	178.140	-3.172	10	30		AAEERN
CO[C@@H]([C@H](O)C=O)[C@@H](O)[C@@H](C)O	14960925	571756683	/nfs/dbraw/zinc/75/66/83/571756683.db2.gz	MPQBLCRFUYGBHE-JWXFUTCRSA-N	0	0	178.184	-1.697	10	30		AAEERN
CO[C@H]([C@@H](O)[C@@H](C)O)[C@@H](O)C=O	14960921	571757100	/nfs/dbraw/zinc/75/71/00/571757100.db2.gz	MPQBLCRFUYGBHE-BWBBJGPYSA-N	0	0	178.184	-1.697	10	30		AAEERN
N#CCCNC(=O)CN1CC(O)C1	70797996	571757553	/nfs/dbraw/zinc/75/75/53/571757553.db2.gz	JGKYVZDYYKNCKY-UHFFFAOYSA-N	0	0	183.211	-1.307	10	30		AAEERN
NC(CC(=O)NCc1nc[nH]n1)=NO	70820584	571760715	/nfs/dbraw/zinc/76/07/15/571760715.db2.gz	RVZLXCZIZCTGCA-UHFFFAOYSA-N	0	0	198.186	-1.443	10	30		AAEERN
Cn1nnc(C=Nn2cnnc2)n1	379358740	571761203	/nfs/dbraw/zinc/76/12/03/571761203.db2.gz	WHFRVVBHJMRXIO-UHFFFAOYSA-N	0	0	178.159	-1.316	10	30		AAEERN
C[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	40439556	571761506	/nfs/dbraw/zinc/76/15/06/571761506.db2.gz	HAYVTMHUNMMXCV-IMJSIDKUSA-N	0	0	192.240	-1.167	10	30	endogenous,in-man	AAEERN
C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1S	26288590	571764456	/nfs/dbraw/zinc/76/44/56/571764456.db2.gz	FFQHZVCTOADGQE-FQJSGBEDSA-N	0	0	180.225	-1.256	10	30		AAEERN
O[C@@H]1[C@H](O)O[C@@H](CS)[C@@H](O)[C@H]1O	26579703	571769350	/nfs/dbraw/zinc/76/93/50/571769350.db2.gz	OMLRWUJGVBOYQP-SXUWKVJYSA-N	0	0	196.224	-2.284	10	30		AAEERN
O=C1C=C[C@@H](O)[C@]1(O)CO	1568246	571773643	/nfs/dbraw/zinc/77/36/43/571773643.db2.gz	NCKMZWFKQTWDTD-INEUFUBQSA-N	0	0	144.126	-1.790	10	30		AAEERN
CO[C@@H]([C@@H](O)C=O)[C@H](O)CO	113269602	571773806	/nfs/dbraw/zinc/77/38/06/571773806.db2.gz	JNAZNWGFTWHNTH-JKUQZMGJSA-N	0	0	164.157	-2.086	10	30		AAEERN
CC(=O)O[C@@H]1C=CC(=O)[C@@]1(O)CO	1568250	571774087	/nfs/dbraw/zinc/77/40/87/571774087.db2.gz	AGNRGFRAFJOXHH-SFYZADRCSA-N	0	0	186.163	-1.220	10	30		AAEERN
CC(=O)O[C@H]1C=CC(=O)[C@@]1(O)CO	1568249	571775043	/nfs/dbraw/zinc/77/50/43/571775043.db2.gz	AGNRGFRAFJOXHH-YUMQZZPRSA-N	0	0	186.163	-1.220	10	30		AAEERN
CC(=O)O[C@@H]1C=CC(=O)[C@]1(O)CO	1568252	571775087	/nfs/dbraw/zinc/77/50/87/571775087.db2.gz	AGNRGFRAFJOXHH-HTQZYQBOSA-N	0	0	186.163	-1.220	10	30		AAEERN
O=C[C@@H](O)[C@H](O)C(O)(CO)CO	113269844	571775095	/nfs/dbraw/zinc/77/50/95/571775095.db2.gz	JSBWWILZMPFWOD-UHNVWZDZSA-N	0	0	180.156	-3.377	10	30		AAEERN
O=C1C=C[C@@H](O)[C@@]1(O)CO	1568248	571775159	/nfs/dbraw/zinc/77/51/59/571775159.db2.gz	NCKMZWFKQTWDTD-XINAWCOVSA-N	0	0	144.126	-1.790	10	30		AAEERN
O=C1NN[C@H](S)C(=O)N1	26893273	571777110	/nfs/dbraw/zinc/77/71/10/571777110.db2.gz	HKGBWOBCTZPCRV-UWTATZPHSA-N	0	0	147.159	-1.414	10	30		AAEERN
O=C1NN[C@@H](S)C(=O)N1	26893267	571777576	/nfs/dbraw/zinc/77/75/76/571777576.db2.gz	HKGBWOBCTZPCRV-REOHCLBHSA-N	0	0	147.159	-1.414	10	30		AAEERN
NCC(=O)ON1C(=O)CCC1=O	116844622	571780106	/nfs/dbraw/zinc/78/01/06/571780106.db2.gz	CQHITTQKNUZJAD-UHFFFAOYSA-N	0	0	172.140	-1.448	10	30		AAEERN
C#CCC(=O)NC[C@@](C)(O)CO	235708607	571783451	/nfs/dbraw/zinc/78/34/51/571783451.db2.gz	ISTVPLNFQVBVOG-MRVPVSSYSA-N	0	0	171.196	-1.131	10	30		AAEERN
O[C@H]1[C@H](O)C[C@@H]2O[C@@H]21	1716871	571783974	/nfs/dbraw/zinc/78/39/74/571783974.db2.gz	DEVQRFGIFOXZTQ-STGXQOJASA-N	0	0	116.116	-1.121	10	30		AAEERN
C=C[C@@H](NCC(N)=O)C(=O)OC	301012007	571784360	/nfs/dbraw/zinc/78/43/60/571784360.db2.gz	GKMALTQLRTZTJK-RXMQYKEDSA-N	0	0	172.184	-1.211	10	30		AAEERN
C=C[C@H](NCC(N)=O)C(=O)OC	301012008	571784992	/nfs/dbraw/zinc/78/49/92/571784992.db2.gz	GKMALTQLRTZTJK-YFKPBYRVSA-N	0	0	172.184	-1.211	10	30		AAEERN
C=C(C[NH2+]C[C@@](C)(O)CO)C(=O)[O-]	235713323	571786594	/nfs/dbraw/zinc/78/65/94/571786594.db2.gz	LHUIIWSVQRRDQU-MRVPVSSYSA-N	0	0	189.211	-1.040	10	30		AAEERN
CN1C(=N)NC(=O)/C1=N\O	2009692	571790758	/nfs/dbraw/zinc/79/07/58/571790758.db2.gz	IPJWCMIPKNXAAX-FARCUNLSSA-N	0	0	142.118	-1.230	10	30		AAEERN
N#CCN(CC#N)[C@H](C[NH3+])C(=O)[O-]	301016918	571788181	/nfs/dbraw/zinc/78/81/81/571788181.db2.gz	MTDLFRKJGMBLDP-ZCFIWIBFSA-N	0	0	182.183	-1.253	10	30		AAEERN
NN[NH+]=CNCCCC(=O)[O-]	39136589	571788252	/nfs/dbraw/zinc/78/82/52/571788252.db2.gz	WZRCSTZYUDMMGF-UHFFFAOYSA-N	0	0	160.177	-1.153	10	30		AAEERN
N#CCN(CC#N)[C@@H](C[NH3+])C(=O)[O-]	301016915	571788806	/nfs/dbraw/zinc/78/88/06/571788806.db2.gz	MTDLFRKJGMBLDP-LURJTMIESA-N	0	0	182.183	-1.253	10	30		AAEERN
C=C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	140207973	571789217	/nfs/dbraw/zinc/78/92/17/571789217.db2.gz	NBZOJTKGDHDQAS-VEIUFWFVSA-N	0	0	176.168	-2.028	10	30		AAEERN
C=C[C@@H]([NH2+]C[C@H](O)C(N)=O)C(=O)[O-]	301011493	571789304	/nfs/dbraw/zinc/78/93/04/571789304.db2.gz	GFNHBRMEEBGADE-UHNVWZDZSA-N	0	0	188.183	-1.939	10	30		AAEERN
C=C[C@H]([NH2+]C[C@H](O)C(N)=O)C(=O)[O-]	301011494	571789927	/nfs/dbraw/zinc/78/99/27/571789927.db2.gz	GFNHBRMEEBGADE-WHFBIAKZSA-N	0	0	188.183	-1.939	10	30		AAEERN
C=C[C@H]([NH2+]CCNC(N)=O)C(=O)[O-]	301017687	571794691	/nfs/dbraw/zinc/79/46/91/571794691.db2.gz	ILJGBSORNSVMBS-YFKPBYRVSA-N	0	0	187.199	-1.117	10	30		AAEERN
C=C[C@@H]([NH2+]CCNC(N)=O)C(=O)[O-]	301017686	571795042	/nfs/dbraw/zinc/79/50/42/571795042.db2.gz	ILJGBSORNSVMBS-RXMQYKEDSA-N	0	0	187.199	-1.117	10	30		AAEERN
C=C[C@H]([NH2+]C(C)(CO)CO)C(=O)[O-]	301020720	571801294	/nfs/dbraw/zinc/80/12/94/571801294.db2.gz	KCZALWRJGBSALE-LURJTMIESA-N	0	0	189.211	-1.042	10	30		AAEERN
C=C[C@@H]([NH2+]C(C)(CO)CO)C(=O)[O-]	301020722	571802757	/nfs/dbraw/zinc/80/27/57/571802757.db2.gz	KCZALWRJGBSALE-ZCFIWIBFSA-N	0	0	189.211	-1.042	10	30		AAEERN
CN1CNC(=N[N+](=O)[O-])NC1	3165934	571809959	/nfs/dbraw/zinc/80/99/59/571809959.db2.gz	WVHKJWUYPICRJJ-UHFFFAOYSA-N	0	0	159.149	-1.426	10	30		AAEERN
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](S)CO	3871163	571814977	/nfs/dbraw/zinc/81/49/77/571814977.db2.gz	IJJLRUSZMLMXCN-JGWLITMVSA-N	0	0	196.224	-2.441	10	30		AAEERN
CN1CC[C@@H]1CN=C1NC(=O)C(=O)N1	712562242	571819169	/nfs/dbraw/zinc/81/91/69/571819169.db2.gz	IDZHKIRNRGYQRT-RXMQYKEDSA-N	0	0	196.210	-1.708	10	30		AAEERN
O=C[C@@H](O)[C@H]1OC[C@@H](O)[C@H]1O	4097167	571820867	/nfs/dbraw/zinc/82/08/67/571820867.db2.gz	WZYRMLAWNVOIEX-KVTDHHQDSA-N	0	0	162.141	-2.333	10	30		AAEERN
CN1CC[C@H]1CN=C1NC(=O)C(=O)N1	712562244	571822051	/nfs/dbraw/zinc/82/20/51/571822051.db2.gz	IDZHKIRNRGYQRT-YFKPBYRVSA-N	0	0	196.210	-1.708	10	30		AAEERN
OC[C@H]1O[C@@H](S)[C@@H](O)[C@@H](O)[C@@H]1O	4507569	571824948	/nfs/dbraw/zinc/82/49/48/571824948.db2.gz	JUSMHIGDXPKSID-PQMKYFCFSA-N	0	0	196.224	-2.284	10	30		AAEERN
NN=C(CO)CO	4974674	571831334	/nfs/dbraw/zinc/83/13/34/571831334.db2.gz	PSIXHVPNLPMCML-UHFFFAOYSA-N	0	0	104.109	-1.714	10	30		AAEERN
N#C[C@H](N)CC(N)=O	78724650	571833374	/nfs/dbraw/zinc/83/33/74/571833374.db2.gz	SMFJDCUIXOGWNP-GSVOUGTGSA-N	0	0	113.120	-1.287	10	30		AAEERN
NC(=O)CNC(=O)CCS	5113736	571831894	/nfs/dbraw/zinc/83/18/94/571831894.db2.gz	GYSMOBZYFFOGQT-UHFFFAOYSA-N	0	0	162.214	-1.092	10	30		AAEERN
N#C[C@@H](N)CC(N)=O	78724648	571834928	/nfs/dbraw/zinc/83/49/28/571834928.db2.gz	SMFJDCUIXOGWNP-VKHMYHEASA-N	0	0	113.120	-1.287	10	30		AAEERN
CS(=O)(=O)O[C@H]1COC[C@H]1O	38234593	571837646	/nfs/dbraw/zinc/83/76/46/571837646.db2.gz	DHOHYANNTSRCFL-UHNVWZDZSA-N	0	0	182.197	-1.278	10	30		AAEERN
CN(C)/C=N/c1no[n+]([O-])c1C(N)=O	5318913	571838802	/nfs/dbraw/zinc/83/88/02/571838802.db2.gz	RYAQWPCQXRNFCS-FPYGCLRLSA-N	0	0	199.170	-1.372	10	30		AAEERN
O=CC[C@H]1OC[C@@H](O)[C@H]1O	38265363	571839055	/nfs/dbraw/zinc/83/90/55/571839055.db2.gz	BWFVGSRDKKUZLN-HSUXUTPPSA-N	0	0	146.142	-1.304	10	30		AAEERN
O=C1C(CO)=C[C@H](O)[C@@H]2O[C@H]12	5566485	571840898	/nfs/dbraw/zinc/84/08/98/571840898.db2.gz	VTLJDPHPVHSVGR-JSKYLQRQSA-N	0	0	156.137	-1.384	10	30		AAEERN
CN(C)N=C(N)C(N)=NN(C)C	38312350	571841111	/nfs/dbraw/zinc/84/11/11/571841111.db2.gz	ASJUNXPAUZJNPE-UHFFFAOYSA-N	0	0	172.236	-1.346	10	30		AAEERN
C[C@H]1C(=O)C(CO)=C[C@H](O)[C@H]1O	28232544	571841355	/nfs/dbraw/zinc/84/13/55/571841355.db2.gz	SWYGRDJKVMOQJL-WSDOSGOUSA-N	0	0	172.180	-1.154	10	30		AAEERN
NC(=S)NN=Cc1cn[nH]n1	5605852	571841369	/nfs/dbraw/zinc/84/13/69/571841369.db2.gz	ASEPJXCKGIDAMC-LZCJLJQNSA-N	0	0	170.201	-1.028	10	30		AAEERN
CN(/N=C/C(=O)[O-])C(N)=[NH2+]	28244770	571843211	/nfs/dbraw/zinc/84/32/11/571843211.db2.gz	QXJRHQKLSALWGK-FARCUNLSSA-N	0	0	144.134	-1.118	10	30		AAEERN
C#CC[C@@H](N)C(=O)c1nnnn1C	687850435	571843818	/nfs/dbraw/zinc/84/38/18/571843818.db2.gz	OZBGXXQPUJGGHT-RXMQYKEDSA-N	0	0	179.183	-1.257	10	30		AAEERN
C#CCNCC(=O)c1nnnn1C	687848967	571844613	/nfs/dbraw/zinc/84/46/13/571844613.db2.gz	JFTMLEPYFDIRKO-UHFFFAOYSA-N	0	0	179.183	-1.384	10	30		AAEERN
CCOC(=O)[C@@]1(C#N)C[C@H](O)C(=O)N1	38338955	571844619	/nfs/dbraw/zinc/84/46/19/571844619.db2.gz	OOQCROIXBROMAW-XNCJUZBTSA-N	0	0	198.178	-1.307	10	30		AAEERN
C#CC[C@H](N)C(=O)c1nnnn1C	687850436	571845397	/nfs/dbraw/zinc/84/53/97/571845397.db2.gz	OZBGXXQPUJGGHT-YFKPBYRVSA-N	0	0	179.183	-1.257	10	30		AAEERN
CC[C@H](N[NH+]=C(N)N)C(=O)[O-]	28240550	571845794	/nfs/dbraw/zinc/84/57/94/571845794.db2.gz	DJCOQURDTBKSIU-VKHMYHEASA-N	0	0	160.177	-1.372	10	30		AAEERN
CNC(=[NH2+])NN=CC(=O)[O-]	28244763	571845898	/nfs/dbraw/zinc/84/58/98/571845898.db2.gz	UGOZUKUJFOVZMO-FARCUNLSSA-N	0	0	144.134	-1.409	10	30		AAEERN
COC1=C[C@@H](CO)NC(=O)C1=O	38434050	571846357	/nfs/dbraw/zinc/84/63/57/571846357.db2.gz	UUNKXSYRIDLMIW-BYPYZUCNSA-N	0	0	171.152	-1.424	10	30		AAEERN
O=C1C=C[C@H](O)O[C@@H]1O	38462365	571848834	/nfs/dbraw/zinc/84/88/34/571848834.db2.gz	VLVNDMDSUXOVRN-UHNVWZDZSA-N	0	0	130.099	-1.221	10	30		AAEERN
O=C1C=C[C@@H](O)O[C@H]1O	38462362	571849065	/nfs/dbraw/zinc/84/90/65/571849065.db2.gz	VLVNDMDSUXOVRN-CRCLSJGQSA-N	0	0	130.099	-1.221	10	30		AAEERN
O=C1C=C[C@@H](O)O[C@@H]1O	38462363	571849824	/nfs/dbraw/zinc/84/98/24/571849824.db2.gz	VLVNDMDSUXOVRN-WHFBIAKZSA-N	0	0	130.099	-1.221	10	30		AAEERN
C=C(C)C(=O)OC[C@@H](O)[C@@H](O)CO	143967021	571849952	/nfs/dbraw/zinc/84/99/52/571849952.db2.gz	QVIDBAWQJQHTEJ-NKWVEPMBSA-N	0	0	190.195	-1.180	10	30		AAEERN
O=C1C=C[C@H](O)O[C@H]1O	38462364	571850416	/nfs/dbraw/zinc/85/04/16/571850416.db2.gz	VLVNDMDSUXOVRN-RFZPGFLSSA-N	0	0	130.099	-1.221	10	30		AAEERN
OC[C@@H]1N/C(=N/O)[C@@H](O)[C@@H](O)[C@H]1O	38664824	571851012	/nfs/dbraw/zinc/85/10/12/571851012.db2.gz	VBXHGXTYZGYTQG-FCAWWPLPSA-N	0	0	192.171	-3.179	10	30		AAEERN
O=C[C@@H](O)CCO	38582170	571851154	/nfs/dbraw/zinc/85/11/54/571851154.db2.gz	NKVLMFFGFYHDNE-BYPYZUCNSA-N	0	0	104.105	-1.071	10	30		AAEERN
O=C[C@H](O)CCO	38582172	571851515	/nfs/dbraw/zinc/85/15/15/571851515.db2.gz	NKVLMFFGFYHDNE-SCSAIBSYSA-N	0	0	104.105	-1.071	10	30		AAEERN
N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)C(=O)[O-]	113314510	571852887	/nfs/dbraw/zinc/85/28/87/571852887.db2.gz	BBWFIUXRDWUZMZ-QTBDOELSSA-N	0	0	193.155	-3.320	10	30		AAEERN
C[C@@H](O)C[C@H](O)[C@@H](O)C=O	116988906	571853958	/nfs/dbraw/zinc/85/39/58/571853958.db2.gz	NGEVRUUFNAKXBP-SRQIZXRXSA-N	0	0	148.158	-1.322	10	30		AAEERN
C[C@@H]1N[C@@H](C#N)[C@H](O)[C@@H]1O	38759455	571854434	/nfs/dbraw/zinc/85/44/34/571854434.db2.gz	IVFGITBYGMIKFI-AZGQCCRYSA-N	0	0	142.158	-1.408	10	30		AAEERN
CCC(=O)NC(N)=NC(N)=O	5964763	571854503	/nfs/dbraw/zinc/85/45/03/571854503.db2.gz	WUOLDROGFXAIPZ-UHFFFAOYSA-N	0	0	158.161	-1.094	10	30		AAEERN
C[C@H](O)[C@@](O)(CO)[C@H](O)C=O	6021169	571856568	/nfs/dbraw/zinc/85/65/68/571856568.db2.gz	SQLXNBIMKPWGCT-JKUQZMGJSA-N	0	0	164.157	-2.350	10	30		AAEERN
CO/N=C(\C(N)=O)C(=O)OC	38821651	571856654	/nfs/dbraw/zinc/85/66/54/571856654.db2.gz	WDOIQPCJQQDJTD-XVNBXDOJSA-N	0	0	160.129	-1.353	10	30		AAEERN
Cn1c(=O)[nH]c(NN)c(N)c1=O	38804443	571856900	/nfs/dbraw/zinc/85/69/00/571856900.db2.gz	YTHMJAYDQBKNOJ-REOHCLBHSA-N	0	0	171.160	-2.233	10	30		AAEERN
C[C@H](O)[C@](O)(CO)[C@H](O)C=O	6030284	571857766	/nfs/dbraw/zinc/85/77/66/571857766.db2.gz	SQLXNBIMKPWGCT-KVQBGUIXSA-N	0	0	164.157	-2.350	10	30		AAEERN
C[C@H](O)[C@H](O)C[C@H](O)C=O	38809968	571858516	/nfs/dbraw/zinc/85/85/16/571858516.db2.gz	GNTQICZXQYZQNE-HCWXCVPCSA-N	0	0	148.158	-1.322	10	30		AAEERN
CS(=O)(=O)OCC#CCO	38810142	571858683	/nfs/dbraw/zinc/85/86/83/571858683.db2.gz	HHLGFEDCWNVABS-UHFFFAOYSA-N	0	0	164.182	-1.042	10	30		AAEERN
O=C[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	6157441	571859818	/nfs/dbraw/zinc/85/98/18/571859818.db2.gz	LKAPTZKZHMOIRE-UNTFVMJOSA-N	0	0	162.141	-2.333	10	30		AAEERN
N#C[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	38916529	571862111	/nfs/dbraw/zinc/86/21/11/571862111.db2.gz	WPLCPOIAQLRTDR-NYMZXIIRSA-N	0	0	188.183	-3.075	10	30		AAEERN
C=C[C@@H](NOCC(N)=O)C(=O)OC	301045541	571864010	/nfs/dbraw/zinc/86/40/10/571864010.db2.gz	NTGYEBOBJYIGLP-RXMQYKEDSA-N	0	0	188.183	-1.280	10	30		AAEERN
O=C[C@@H](O)C(=O)[C@@H](O)[C@@H](O)CO	111483713	571864535	/nfs/dbraw/zinc/86/45/35/571864535.db2.gz	YCGQDHZBOHHYGE-IWGUZYHVSA-N	0	0	178.140	-3.171	10	30		AAEERN
C=C[C@H]([NH2+]C[C@](C)(O)CO)C(=O)[O-]	301044951	571865294	/nfs/dbraw/zinc/86/52/94/571865294.db2.gz	NBNFMCYLDNPGMT-XPUUQOCRSA-N	0	0	189.211	-1.042	10	30		AAEERN
C=C[C@H]([NH2+]C[C@@](C)(O)CO)C(=O)[O-]	301044949	571865684	/nfs/dbraw/zinc/86/56/84/571865684.db2.gz	NBNFMCYLDNPGMT-POYBYMJQSA-N	0	0	189.211	-1.042	10	30		AAEERN
C=C[C@@H]([NH2+]C[C@](C)(O)CO)C(=O)[O-]	301044950	571866086	/nfs/dbraw/zinc/86/60/86/571866086.db2.gz	NBNFMCYLDNPGMT-SVRRBLITSA-N	0	0	189.211	-1.042	10	30		AAEERN
C=C[C@@H]([NH2+]C[C@@](C)(O)CO)C(=O)[O-]	301044948	571866172	/nfs/dbraw/zinc/86/61/72/571866172.db2.gz	NBNFMCYLDNPGMT-HTRCEHHLSA-N	0	0	189.211	-1.042	10	30		AAEERN
CN(N)C(N)=N[N+](=O)[O-]	6378837	571867328	/nfs/dbraw/zinc/86/73/28/571867328.db2.gz	SAMKYPQTJURWTO-UHFFFAOYSA-N	0	0	133.111	-1.702	10	30		AAEERN
CO[N-][N+](=O)[C@H](C)C(N)=O	687806441	571868284	/nfs/dbraw/zinc/86/82/84/571868284.db2.gz	ZANKBZHUJCROOS-GSVOUGTGSA-O	0	0	148.142	-1.295	10	30		AAEERN
O=C/N=C1\CNCC(NC=O)=N1	139064321	571868538	/nfs/dbraw/zinc/86/85/38/571868538.db2.gz	OEEPFFZKVWLXGU-UHFFFAOYSA-N	0	0	168.156	-1.711	10	30		AAEERN
CC(=O)O[C@@H]1CCC(=O)[C@@H](O)C1=O	38996243	571868672	/nfs/dbraw/zinc/86/86/72/571868672.db2.gz	HJYFZIDSHDKPQH-BWZBUEFSSA-N	0	0	186.163	-1.221	10	30		AAEERN
CO[N-][N+](=O)[C@@H](C)C(N)=O	687806442	571869326	/nfs/dbraw/zinc/86/93/26/571869326.db2.gz	ZANKBZHUJCROOS-VKHMYHEASA-O	0	0	148.142	-1.295	10	30		AAEERN
CS(=O)(=O)O[C@H]1CNC(=O)C1	39038718	571870247	/nfs/dbraw/zinc/87/02/47/571870247.db2.gz	QHQGEIBEFDXFLX-SCSAIBSYSA-N	0	0	179.197	-1.149	10	30		AAEERN
C=C[C@H](O)[C@H](O)[C@@H](O)CO	39038178	571871303	/nfs/dbraw/zinc/87/13/03/571871303.db2.gz	OOJKXRODCPMZDZ-ZLUOBGJFSA-N	0	0	148.158	-1.753	10	30		AAEERN
C#CN[C@H](CC(N)=O)C(N)=O	220785672	571872908	/nfs/dbraw/zinc/87/29/08/571872908.db2.gz	YOJBUSZKNIKKAP-SCSAIBSYSA-N	0	0	155.157	-2.104	10	30		AAEERN
N#CC(CO)([N+](=O)[O-])[N+](=O)[O-]	144949779	571873523	/nfs/dbraw/zinc/87/35/23/571873523.db2.gz	XQSZUIXPUHOIBN-UHFFFAOYSA-N	0	0	161.073	-1.248	10	30		AAEERN
CN(CCOCCO)C/C(N)=N/O	301048562	571874046	/nfs/dbraw/zinc/87/40/46/571874046.db2.gz	QPXPSSLOUBOGGZ-UHFFFAOYSA-N	0	0	191.231	-1.327	10	30		AAEERN
O=C(NO)[C@@H](O)[C@@H](O)CO	6706589	571874905	/nfs/dbraw/zinc/87/49/05/571874905.db2.gz	SJYJPXDRLWCEKB-HRFVKAFMSA-N	0	0	151.118	-2.794	10	30		AAEERN
O=C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O	39061713	571875668	/nfs/dbraw/zinc/87/56/68/571875668.db2.gz	BYJWRSBVRKMRDN-AIHAYLRMSA-N	0	0	148.114	-2.376	10	30		AAEERN
C[C@]1(O)C(=O)C=C[C@H](O)[C@@H]1O	39060186	571875348	/nfs/dbraw/zinc/87/53/48/571875348.db2.gz	HAANJZCKWHVEEU-QTSITTDLSA-N	0	0	158.153	-1.402	10	30		AAEERN
C=C[C@H]([NH2+]C(CO)CO)C(=O)[O-]	301049365	571876114	/nfs/dbraw/zinc/87/61/14/571876114.db2.gz	RKLBIKROZGTXSI-LURJTMIESA-N	0	0	175.184	-1.432	10	30		AAEERN
CNC(=O)O/N=C(\C#N)C(N)=O	205496013	571877425	/nfs/dbraw/zinc/87/74/25/571877425.db2.gz	WYSXLZYOEIQQKG-YCRREMRBSA-N	0	0	170.128	-1.293	10	30		AAEERN
O=C[C@@H]1OC(=O)N[C@H]1CO	39061525	571876845	/nfs/dbraw/zinc/87/68/45/571876845.db2.gz	FIJIGAXGYZLGNE-IMJSIDKUSA-N	0	0	145.114	-1.345	10	30		AAEERN
CCCO[C@@H](C=O)[C@H](O)[C@H](O)CO	113359539	571877116	/nfs/dbraw/zinc/87/71/16/571877116.db2.gz	QVNQIPRKTGHDRG-GJMOJQLCSA-N	0	0	192.211	-1.305	10	30		AAEERN
C=C[C@@H]([NH2+]C(CO)CO)C(=O)[O-]	301049366	571877192	/nfs/dbraw/zinc/87/71/92/571877192.db2.gz	RKLBIKROZGTXSI-ZCFIWIBFSA-N	0	0	175.184	-1.432	10	30		AAEERN
CO[C@](O)(C=O)[C@H](O)[C@H](O)CO	113368338	571877604	/nfs/dbraw/zinc/87/76/04/571877604.db2.gz	LBZJMFVJDQAINE-HSUXUTPPSA-N	0	0	180.156	-2.766	10	30		AAEERN
N#C[C@@H]1NCCNC1=O	214590951	571878384	/nfs/dbraw/zinc/87/83/84/571878384.db2.gz	MJEAFKBEIPRUMB-BYPYZUCNSA-N	0	0	125.131	-1.402	10	30		AAEERN
C#CN[C@@H](CC(N)=O)C(N)=O	220785613	571878889	/nfs/dbraw/zinc/87/88/89/571878889.db2.gz	YOJBUSZKNIKKAP-BYPYZUCNSA-N	0	0	155.157	-2.104	10	30		AAEERN
CC(=O)/C(=N\N)C(N)=O	39068456	571878962	/nfs/dbraw/zinc/87/89/62/571878962.db2.gz	OWBNAUGPWASADC-XVNBXDOJSA-N	0	0	129.119	-1.625	10	30		AAEERN
C=CCCS(=O)(=O)NCC(N)=O	711064623	571879269	/nfs/dbraw/zinc/87/92/69/571879269.db2.gz	CWIFSDIDISOQIC-UHFFFAOYSA-N	0	0	192.240	-1.033	10	30		AAEERN
CNC(=O)CS(=O)(=O)C[C@H]1CO1	300752129	571879301	/nfs/dbraw/zinc/87/93/01/571879301.db2.gz	HOTMVFDEBFZHNC-RXMQYKEDSA-N	0	0	193.224	-1.454	10	30		AAEERN
CNC(=O)CS(=O)(=O)C[C@@H]1CO1	300752130	571879789	/nfs/dbraw/zinc/87/97/89/571879789.db2.gz	HOTMVFDEBFZHNC-YFKPBYRVSA-N	0	0	193.224	-1.454	10	30		AAEERN
CN[C@@H]1CNC(=NC(N)=O)NC1=O	39074778	571881820	/nfs/dbraw/zinc/88/18/20/571881820.db2.gz	YZYUOXBMEKWXLI-GSVOUGTGSA-N	0	0	185.187	-1.431	10	30		AAEERN
CN[C@H]1CNC(=NC(N)=O)NC1=O	39074779	571881855	/nfs/dbraw/zinc/88/18/55/571881855.db2.gz	YZYUOXBMEKWXLI-VKHMYHEASA-N	0	0	185.187	-1.431	10	30		AAEERN
C#CCC(=O)NC[C@](C)(O)CO	235401515	571883103	/nfs/dbraw/zinc/88/31/03/571883103.db2.gz	ISTVPLNFQVBVOG-QMMMGPOBSA-N	0	0	171.196	-1.131	10	30		AAEERN
NNOC(=O)CCSCC(N)=O	300757811	571884581	/nfs/dbraw/zinc/88/45/81/571884581.db2.gz	KVKSXXAASQLKHV-UHFFFAOYSA-N	0	0	193.228	-1.484	10	30		AAEERN
C=C(C[NH2+]C[C@](C)(O)CO)C(=O)[O-]	235405898	571885670	/nfs/dbraw/zinc/88/56/70/571885670.db2.gz	LHUIIWSVQRRDQU-QMMMGPOBSA-N	0	0	189.211	-1.040	10	30		AAEERN
C=CC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	34596954	571885791	/nfs/dbraw/zinc/88/57/91/571885791.db2.gz	ZMFLKZINFYQUJM-OOJXKGFFSA-N	0	0	192.211	-2.002	10	30		AAEERN
NC(=O)C(CO)([N+](=O)[O-])[N+](=O)[O-]	687728247	571899340	/nfs/dbraw/zinc/89/93/40/571899340.db2.gz	XMUIFRXZBSOZMP-UHFFFAOYSA-N	0	0	179.088	-2.286	10	30		AAEERN
C[C@H](O)[C@@](O)(C=O)[C@H](O)C=O	196387382	571889160	/nfs/dbraw/zinc/88/91/60/571889160.db2.gz	NMHIUKCEPXGTRP-JKUQZMGJSA-N	0	0	162.141	-2.143	10	30		AAEERN
CCNC(=O)CS(=O)(=O)CC=O	300757427	571890514	/nfs/dbraw/zinc/89/05/14/571890514.db2.gz	KRGQEDZKRTWKOM-UHFFFAOYSA-N	0	0	193.224	-1.264	10	30		AAEERN
C#C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	139279775	571891009	/nfs/dbraw/zinc/89/10/09/571891009.db2.gz	CZNHMTJHTGBOTL-XUVCUMPTSA-N	0	0	174.152	-2.581	10	30		AAEERN
C=CCS(=O)(=O)N[C@@H](C)C(N)=O	711092021	571891459	/nfs/dbraw/zinc/89/14/59/571891459.db2.gz	DWRUKEFGAYRDFS-YFKPBYRVSA-N	0	0	192.240	-1.034	10	30		AAEERN
O=C[C@H]1C=NNC(=N[N+](=O)[O-])N1	687727446	571891897	/nfs/dbraw/zinc/89/18/97/571891897.db2.gz	FQILICNIPKPNRJ-GSVOUGTGSA-N	0	0	171.116	-1.720	10	30		AAEERN
C=CCS(=O)(=O)N[C@H](C)C(N)=O	711092017	571892173	/nfs/dbraw/zinc/89/21/73/571892173.db2.gz	DWRUKEFGAYRDFS-RXMQYKEDSA-N	0	0	192.240	-1.034	10	30		AAEERN
O=C[C@@H]1CN=NC(=N[N+](=O)[O-])N1	687727447	571892565	/nfs/dbraw/zinc/89/25/65/571892565.db2.gz	FQILICNIPKPNRJ-VKHMYHEASA-N	0	0	171.116	-1.720	10	30		AAEERN
CN1C(=O)/C(=N\O)[C@@H](N)N(C)C1=O	139157797	571892710	/nfs/dbraw/zinc/89/27/10/571892710.db2.gz	OPTBJCNKLFJJCC-PKGHQEQGSA-N	0	0	186.171	-1.375	10	30		AAEERN
C[C@H](C#N)C(=O)NC[C@@H](O)CO	235418363	571892759	/nfs/dbraw/zinc/89/27/59/571892759.db2.gz	RBHFZBMVAMIXQC-PHDIDXHHSA-N	0	0	172.184	-1.385	10	30		AAEERN
CCO[N+]([O-])=C(C#N)C(N)=O	687727461	571893141	/nfs/dbraw/zinc/89/31/41/571893141.db2.gz	SCPDNTLHXQVYSM-UHFFFAOYSA-N	0	0	157.129	-1.102	10	30		AAEERN
C[C@H](C#N)C(=O)NC[C@H](O)CO	235418483	571893681	/nfs/dbraw/zinc/89/36/81/571893681.db2.gz	RBHFZBMVAMIXQC-RITPCOANSA-N	0	0	172.184	-1.385	10	30		AAEERN
C=C[C@H](NC[C@H](O)CO)C(=O)OC	301051000	571896892	/nfs/dbraw/zinc/89/68/92/571896892.db2.gz	TUNMUGCVSIKVLJ-BQBZGAKWSA-N	0	0	189.211	-1.343	10	30		AAEERN
C=C[C@@H](NC[C@H](O)CO)C(=O)OC	301051001	571897162	/nfs/dbraw/zinc/89/71/62/571897162.db2.gz	TUNMUGCVSIKVLJ-NKWVEPMBSA-N	0	0	189.211	-1.343	10	30		AAEERN
N#CCCn1nc(N)c([N+](=O)[O-])[n+]1[O-]	687727837	571897298	/nfs/dbraw/zinc/89/72/98/571897298.db2.gz	PJHQUZGTJMAODM-UHFFFAOYSA-N	0	0	198.142	-1.079	10	30		AAEERN
NC(=[NH2+])N[C@H](C(=O)[O-])[N+](=O)[O-]	687727507	571897678	/nfs/dbraw/zinc/89/76/78/571897678.db2.gz	GRCDOUUAVQVMPD-SFOWXEAESA-N	0	0	162.105	-1.843	10	30		AAEERN
C=C[C@H](NC[C@@H](O)CO)C(=O)OC	301051003	571897817	/nfs/dbraw/zinc/89/78/17/571897817.db2.gz	TUNMUGCVSIKVLJ-RQJHMYQMSA-N	0	0	189.211	-1.343	10	30		AAEERN
NC(=[NH2+])N[C@@H](C(=O)[O-])[N+](=O)[O-]	687727506	571898110	/nfs/dbraw/zinc/89/81/10/571898110.db2.gz	GRCDOUUAVQVMPD-PVQJCKRUSA-N	0	0	162.105	-1.843	10	30		AAEERN
C=C[C@@H](NC[C@@H](O)CO)C(=O)OC	301051002	571898779	/nfs/dbraw/zinc/89/87/79/571898779.db2.gz	TUNMUGCVSIKVLJ-RNFRBKRXSA-N	0	0	189.211	-1.343	10	30		AAEERN
O=C1COC(=O)/C1=N/O	39133654	571899577	/nfs/dbraw/zinc/89/95/77/571899577.db2.gz	SZCNBRZQASOGGF-HWKANZROSA-N	0	0	129.071	-1.058	10	30		AAEERN
C=C[C@H]([NH2+]C[C@@H](O)CO)C(=O)[O-]	301052878	571899874	/nfs/dbraw/zinc/89/98/74/571899874.db2.gz	XAKBTYJOPDSFKK-RITPCOANSA-N	0	0	175.184	-1.432	10	30		AAEERN
C=C[C@H]([NH2+]C[C@H](O)CO)C(=O)[O-]	301052879	571900862	/nfs/dbraw/zinc/90/08/62/571900862.db2.gz	XAKBTYJOPDSFKK-WDSKDSINSA-N	0	0	175.184	-1.432	10	30		AAEERN
C=C[C@@H]([NH2+]C[C@@H](O)CO)C(=O)[O-]	301052877	571901192	/nfs/dbraw/zinc/90/11/92/571901192.db2.gz	XAKBTYJOPDSFKK-PHDIDXHHSA-N	0	0	175.184	-1.432	10	30		AAEERN
C=C[C@@H]([NH2+]C[C@H](O)CO)C(=O)[O-]	301052876	571901398	/nfs/dbraw/zinc/90/13/98/571901398.db2.gz	XAKBTYJOPDSFKK-NTSWFWBYSA-N	0	0	175.184	-1.432	10	30		AAEERN
NC(=O)C(F)(C(N)=O)[N+](=O)[O-]	687728242	571901656	/nfs/dbraw/zinc/90/16/56/571901656.db2.gz	VEHWWZVJFBGGHA-UHFFFAOYSA-N	0	0	165.080	-2.101	10	30		AAEERN
O=C[C@@H]1NCC1([N+](=O)[O-])[N+](=O)[O-]	687728712	571902761	/nfs/dbraw/zinc/90/27/61/571902761.db2.gz	BDGVAOPPRXYXHI-VKHMYHEASA-N	0	0	175.100	-1.593	10	30		AAEERN
NC(=O)C(N=O)(C(N)=O)[N+](=O)[O-]	687728719	571904202	/nfs/dbraw/zinc/90/42/02/571904202.db2.gz	GUOBBNXZBQQGMY-UHFFFAOYSA-N	0	0	176.088	-2.304	10	30		AAEERN
O=C[C@H]1NCC1([N+](=O)[O-])[N+](=O)[O-]	687728711	571904389	/nfs/dbraw/zinc/90/43/89/571904389.db2.gz	BDGVAOPPRXYXHI-GSVOUGTGSA-N	0	0	175.100	-1.593	10	30		AAEERN
N#CC(=O)C(=C1NCCN1)[N+](=O)[O-]	687728227	571904474	/nfs/dbraw/zinc/90/44/74/571904474.db2.gz	NFGHRSQCUBLQSD-UHFFFAOYSA-N	0	0	182.139	-1.282	10	30		AAEERN
CO[C@H]1O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]1O	8664066	571904648	/nfs/dbraw/zinc/90/46/48/571904648.db2.gz	HQELTDCENJWLGH-ZFYZTMLRSA-N	0	0	192.167	-2.361	10	30		AAEERN
NC(=O)NC=C(C=O)[N+](=O)[O-]	687728437	571904947	/nfs/dbraw/zinc/90/49/47/571904947.db2.gz	DAPWLIXZHKERQA-VKHMYHEASA-N	0	0	159.101	-1.020	10	30		AAEERN
CCOC(=O)[C@](F)(C(N)=O)[N+](=O)[O-]	687728461	571906032	/nfs/dbraw/zinc/90/60/32/571906032.db2.gz	VNHDKLCCEYZAPS-YFKPBYRVSA-N	0	0	194.118	-1.023	10	30		AAEERN
NC(=O)NC=C(C=O)[N+](=O)[O-]	687728436	571906557	/nfs/dbraw/zinc/90/65/57/571906557.db2.gz	DAPWLIXZHKERQA-GSVOUGTGSA-N	0	0	159.101	-1.020	10	30		AAEERN
CCOC(=O)[C@@](F)(C(N)=O)[N+](=O)[O-]	687728460	571907251	/nfs/dbraw/zinc/90/72/51/571907251.db2.gz	VNHDKLCCEYZAPS-RXMQYKEDSA-N	0	0	194.118	-1.023	10	30		AAEERN
C#Cn1c(=O)[nH]c(N)c(N)c1=O	117607101	571907999	/nfs/dbraw/zinc/90/79/99/571907999.db2.gz	SMLBDIFKSNGSMR-UHFFFAOYSA-N	0	0	166.140	-1.860	10	30		AAEERN
NC1=C(N)C(=O)c2nccnc2C1=O	39185383	571908021	/nfs/dbraw/zinc/90/80/21/571908021.db2.gz	WUHJEMWYDXDIQS-UHFFFAOYSA-N	0	0	190.162	-1.015	10	30		AAEERN
Cn1cc(C=NNC(N)=S)nn1	379319780	571908910	/nfs/dbraw/zinc/90/89/10/571908910.db2.gz	SHVFXSYHVBDLND-UHFFFAOYSA-N	0	0	184.228	-1.018	10	30		AAEERN
C#Cn1c(=O)[nH]c(N)c(N=O)c1=O	117609059	571909108	/nfs/dbraw/zinc/90/91/08/571909108.db2.gz	YETVCFOWEVIJGK-UHFFFAOYSA-N	0	0	180.123	-1.045	10	30		AAEERN
CO[C@@H](CC=O)[C@@H](O)CO	39204641	571909571	/nfs/dbraw/zinc/90/95/71/571909571.db2.gz	VNQBHMVCQRZWSL-WDSKDSINSA-N	0	0	148.158	-1.056	10	30		AAEERN
CO[C@H](CC=O)[C@H](O)CO	39204640	571909858	/nfs/dbraw/zinc/90/98/58/571909858.db2.gz	VNQBHMVCQRZWSL-PHDIDXHHSA-N	0	0	148.158	-1.056	10	30		AAEERN
C#Cn1c(=O)cc(N)[nH]c1=O	117606432	571910964	/nfs/dbraw/zinc/91/09/64/571910964.db2.gz	DREXTGZQYLMPOT-UHFFFAOYSA-N	0	0	151.125	-1.442	10	30		AAEERN
COC(=O)C(=N)N(C)O	687729051	571911756	/nfs/dbraw/zinc/91/17/56/571911756.db2.gz	FYKIKHHOIDUMBZ-ZZXKWVIFSA-N	0	0	132.119	-1.343	10	30		AAEERN
C[C@@H](C#N)CNC(CO)(CO)CO	235449131	571914174	/nfs/dbraw/zinc/91/41/74/571914174.db2.gz	JUFOMKXMFQWAHL-ZETCQYMHSA-N	0	0	188.227	-1.549	10	30		AAEERN
CN(C)C(=O)CS(=O)(=O)CC=O	300771466	571914213	/nfs/dbraw/zinc/91/42/13/571914213.db2.gz	QIHABIAIUHDEHQ-UHFFFAOYSA-N	0	0	193.224	-1.312	10	30		AAEERN
C=C[C@@H](NC(CO)CO)C(=O)OC	300773004	571915311	/nfs/dbraw/zinc/91/53/11/571915311.db2.gz	BSILHMAEDSIQQU-SSDOTTSWSA-N	0	0	189.211	-1.343	10	30		AAEERN
C=CC[C@H](O)[C@H](NC=O)[C@H](O)CO	215104661	571915570	/nfs/dbraw/zinc/91/55/70/571915570.db2.gz	ZDQRCYCRIRWPDN-RNJXMRFFSA-N	0	0	189.211	-1.609	10	30		AAEERN
COS(=O)(=O)CO	39275080	571920027	/nfs/dbraw/zinc/92/00/27/571920027.db2.gz	WWFNNEACOUOVPM-UHFFFAOYSA-N	0	0	126.133	-1.088	10	30		AAEERN
N#C[C@]1(F)C(=O)N(F)C(=O)N[C@H]1O	39332009	571920978	/nfs/dbraw/zinc/92/09/78/571920978.db2.gz	BRCRVHATMNEMGU-JLAZNSOCSA-N	0	0	191.093	-1.027	10	30		AAEERN
C=CC[C@@H](O)[C@H](O)C(=O)CO	138395515	571921061	/nfs/dbraw/zinc/92/10/61/571921061.db2.gz	JQKKLRZBJKKYKA-VDTYLAMSSA-N	0	0	160.169	-1.154	10	30		AAEERN
N#C[C@]1(F)C(=O)NC(=O)N[C@@H]1O	39332007	571921314	/nfs/dbraw/zinc/92/13/14/571921314.db2.gz	TXDAAMARMYNDQO-DUZGATOHSA-N	0	0	173.103	-1.420	10	30		AAEERN
N#C[C@@]1(F)C(=O)N(F)C(=O)N[C@@H]1O	39332010	571921725	/nfs/dbraw/zinc/92/17/25/571921725.db2.gz	BRCRVHATMNEMGU-MVHIGOERSA-N	0	0	191.093	-1.027	10	30		AAEERN
N#C[C@@]1(F)C(=O)NC(=O)N[C@@H]1O	39332006	571921840	/nfs/dbraw/zinc/92/18/40/571921840.db2.gz	TXDAAMARMYNDQO-MVHIGOERSA-N	0	0	173.103	-1.420	10	30		AAEERN
N#C[C@@]1(F)C(=O)NC(=O)N[C@H]1O	39332004	571921844	/nfs/dbraw/zinc/92/18/44/571921844.db2.gz	TXDAAMARMYNDQO-VHUNDSFISA-N	0	0	173.103	-1.420	10	30		AAEERN
N#C[C@]1(F)C(=O)N(F)C(=O)N[C@@H]1O	39332011	571921996	/nfs/dbraw/zinc/92/19/96/571921996.db2.gz	BRCRVHATMNEMGU-DUZGATOHSA-N	0	0	191.093	-1.027	10	30		AAEERN
N#C[C@@]1(F)C(=O)N(F)C(=O)N[C@H]1O	39332008	571922083	/nfs/dbraw/zinc/92/20/83/571922083.db2.gz	BRCRVHATMNEMGU-VHUNDSFISA-N	0	0	191.093	-1.027	10	30		AAEERN
N#C[C@]1(F)C(=O)NC(=O)N[C@H]1O	39332005	571922133	/nfs/dbraw/zinc/92/21/33/571922133.db2.gz	TXDAAMARMYNDQO-JLAZNSOCSA-N	0	0	173.103	-1.420	10	30		AAEERN
C#CCN(CC#N)S(=O)(=O)NC	300777699	571923483	/nfs/dbraw/zinc/92/34/83/571923483.db2.gz	SXQIIMRTONHBLG-UHFFFAOYSA-N	0	0	187.224	-1.091	10	30		AAEERN
C=NN1C(=N[N+](=O)[O-])N[C@@H](O)[C@@H]1O	687808248	571926853	/nfs/dbraw/zinc/92/68/53/571926853.db2.gz	PRAQGSAVPGXGBG-HRFVKAFMSA-N	0	0	189.131	-2.308	10	30		AAEERN
C=NN1C(=N[N+](=O)[O-])N[C@@H](O)[C@H]1O	687808250	571927201	/nfs/dbraw/zinc/92/72/01/571927201.db2.gz	PRAQGSAVPGXGBG-STHAYSLISA-N	0	0	189.131	-2.308	10	30		AAEERN
C=NN1C(=N[N+](=O)[O-])N[C@H](O)[C@@H]1O	687808247	571927376	/nfs/dbraw/zinc/92/73/76/571927376.db2.gz	PRAQGSAVPGXGBG-GBXIJSLDSA-N	0	0	189.131	-2.308	10	30		AAEERN
C=NN1C(=N[N+](=O)[O-])N[C@H](O)[C@H]1O	687808249	571928113	/nfs/dbraw/zinc/92/81/13/571928113.db2.gz	PRAQGSAVPGXGBG-PWNYCUMCSA-N	0	0	189.131	-2.308	10	30		AAEERN
C=CCNC(=O)[C@H]1CC(=O)NN1	170233393	571932687	/nfs/dbraw/zinc/93/26/87/571932687.db2.gz	FYQVSURIJVIPGK-RXMQYKEDSA-N	0	0	169.184	-1.318	10	30		AAEERN
O=C[C@](O)(CO)[C@H](O)[C@H](O)CO	34618410	571932819	/nfs/dbraw/zinc/93/28/19/571932819.db2.gz	ZGVNGXVNRCEBDS-PBXRRBTRSA-N	0	0	180.156	-3.377	10	30		AAEERN
CNC(=O)C(=O)NO	104618846	571938110	/nfs/dbraw/zinc/93/81/10/571938110.db2.gz	HKADIEQLJBBNLE-UHFFFAOYSA-N	0	0	118.092	-1.762	10	30		AAEERN
NC(C(=O)NO)C(=O)NO	104633804	571939657	/nfs/dbraw/zinc/93/96/57/571939657.db2.gz	SNDDCUHMFLTXRR-UHFFFAOYSA-N	0	0	149.106	-2.676	10	30		AAEERN
C#C[C@H](CO)[NH2+]CCO	216801595	571941254	/nfs/dbraw/zinc/94/12/54/571941254.db2.gz	CPUIGBKIGKZPJL-ZCFIWIBFSA-N	0	0	129.159	-1.438	10	30		AAEERN
COC[C@@H](CN/C(N)=N/O)OC	234772418	571944323	/nfs/dbraw/zinc/94/43/23/571944323.db2.gz	UQLCGCYCBWQQSK-RXMQYKEDSA-N	0	0	177.204	-1.059	10	30		AAEERN
O=[N+]([O-])OC[C@@H]1O[C@H]1CO	687756688	571950411	/nfs/dbraw/zinc/95/04/11/571950411.db2.gz	OQXQIPGYZONCGP-IMJSIDKUSA-N	0	0	149.102	-1.046	10	30		AAEERN
N#C[C@@H]1c2c(nc(N)[nH]c2=O)N[C@H]1O	140526097	571950415	/nfs/dbraw/zinc/95/04/15/571950415.db2.gz	LBITZQMUTYIANF-MVHIGOERSA-N	0	0	193.166	-1.297	10	30		AAEERN
N#C[C@@H]1c2c(nc(N)[nH]c2=O)N[C@@H]1O	140525729	571950613	/nfs/dbraw/zinc/95/06/13/571950613.db2.gz	LBITZQMUTYIANF-DUZGATOHSA-N	0	0	193.166	-1.297	10	30		AAEERN
N#C[C@H]1c2c(nc(N)[nH]c2=O)N[C@@H]1O	140525907	571950731	/nfs/dbraw/zinc/95/07/31/571950731.db2.gz	LBITZQMUTYIANF-JLAZNSOCSA-N	0	0	193.166	-1.297	10	30		AAEERN
OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H]2O[C@@H]21	140570531	571953769	/nfs/dbraw/zinc/95/37/69/571953769.db2.gz	OENPXYRYNLKCJY-FDROIEKHSA-N	0	0	162.141	-2.176	10	30		AAEERN
COC(=O)C(CO)([N+](=O)[O-])[N+](=O)[O-]	687758264	571954189	/nfs/dbraw/zinc/95/41/89/571954189.db2.gz	BWIBNQQDYDMXJT-UHFFFAOYSA-N	0	0	194.099	-1.599	10	30		AAEERN
CN1C(=O)NC=C([N+](=O)[O-])[C@@H]1O	687757348	571954508	/nfs/dbraw/zinc/95/45/08/571954508.db2.gz	XWTVQXBKPBLELL-BYPYZUCNSA-N	0	0	173.128	-1.219	10	30		AAEERN
[O-][N+](O)=CCO	687757820	571957843	/nfs/dbraw/zinc/95/78/43/571957843.db2.gz	RDRMDHJTKFBOQV-UHFFFAOYSA-N	0	0	91.066	-1.051	10	30		AAEERN
NC(=O)NC(=O)C/C(N)=N\O	31792301	571958820	/nfs/dbraw/zinc/95/88/20/571958820.db2.gz	RMZOYSFPCLBEKX-UHFFFAOYSA-N	0	0	160.133	-1.682	10	30		AAEERN
Cn1c(=O)[nH]c(NN)c(N)c1=O	38804441	571959196	/nfs/dbraw/zinc/95/91/96/571959196.db2.gz	YTHMJAYDQBKNOJ-UWTATZPHSA-N	0	0	171.160	-2.233	10	30		AAEERN
CCO[N-][N+](=O)CC(N)=O	687759844	571959212	/nfs/dbraw/zinc/95/92/12/571959212.db2.gz	VKSJTPACPBYAKK-UHFFFAOYSA-O	0	0	148.142	-1.293	10	30		AAEERN
C#CCOC(=O)[C@H](N)CO	113934948	571961850	/nfs/dbraw/zinc/96/18/50/571961850.db2.gz	WBRYNAUZEPZJKF-RXMQYKEDSA-N	0	0	143.142	-1.518	10	30		AAEERN
C#CCOC(=O)[C@@H](N)CO	113934947	571961903	/nfs/dbraw/zinc/96/19/03/571961903.db2.gz	WBRYNAUZEPZJKF-YFKPBYRVSA-N	0	0	143.142	-1.518	10	30		AAEERN
OC[C@@H]1O[C@H](S)[C@@H](O)[C@@H](O)[C@@H]1O	12503968	571962105	/nfs/dbraw/zinc/96/21/05/571962105.db2.gz	JUSMHIGDXPKSID-BYIBVSMXSA-N	0	0	196.224	-2.284	10	30		AAEERN
OC[C@H]1N/C(=N\O)[C@@H](O)[C@@H](O)[C@@H]1O	12501978	571964530	/nfs/dbraw/zinc/96/45/30/571964530.db2.gz	VBXHGXTYZGYTQG-MBMOQRBOSA-N	0	0	192.171	-3.179	10	30	in-vivo	AAEERN
O=[N+]([O-])OC[C@H]1O[C@H]1CO	687762915	571969414	/nfs/dbraw/zinc/96/94/14/571969414.db2.gz	OQXQIPGYZONCGP-IUYQGCFVSA-N	0	0	149.102	-1.046	10	30		AAEERN
O=[N+]([O-])OC[C@H]1O[C@@H]1CO	687762916	571969479	/nfs/dbraw/zinc/96/94/79/571969479.db2.gz	OQXQIPGYZONCGP-QWWZWVQMSA-N	0	0	149.102	-1.046	10	30		AAEERN
O=[N+]([O-])OC[C@@H]1O[C@@H]1CO	687762914	571970214	/nfs/dbraw/zinc/97/02/14/571970214.db2.gz	OQXQIPGYZONCGP-DMTCNVIQSA-N	0	0	149.102	-1.046	10	30		AAEERN
C#CCNC(=O)C(=O)NCC#C	139833992	571974937	/nfs/dbraw/zinc/97/49/37/571974937.db2.gz	FZJGILOKLUAFGT-UHFFFAOYSA-N	0	0	164.164	-1.515	10	30		AAEERN
N#C[C@@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O	32250778	571975377	/nfs/dbraw/zinc/97/53/77/571975377.db2.gz	CMFNIKGKGLDYQZ-VZFHVOOUSA-N	0	0	188.183	-3.073	10	30		AAEERN
COC(=O)[C@@H](O)[C@H](O)CC#N	13339568	571978404	/nfs/dbraw/zinc/97/84/04/571978404.db2.gz	LYHNBUZHHZMLCH-UHNVWZDZSA-N	0	0	159.141	-1.205	10	30		AAEERN
C[C@@H](O)[C@@]1(O)CCC(=O)C1=O	13327655	571978517	/nfs/dbraw/zinc/97/85/17/571978517.db2.gz	NEVXRVUNMDEPDG-QXRNQMCJSA-N	0	0	158.153	-1.402	10	30		AAEERN
O=C1C=C[C@@H](O)C[C@]1(O)CCO	13327637	571978566	/nfs/dbraw/zinc/97/85/66/571978566.db2.gz	ZNHAIJGMZCDGLQ-HTRCEHHLSA-N	0	0	172.180	-1.010	10	30		AAEERN
COC(=O)[C@@H](O)[C@@H](O)CC#N	13339571	571978669	/nfs/dbraw/zinc/97/86/69/571978669.db2.gz	LYHNBUZHHZMLCH-WHFBIAKZSA-N	0	0	159.141	-1.205	10	30		AAEERN
CC(=O)OC[C@@]1(O)C(=O)C=C[C@H]1O	13327948	571978868	/nfs/dbraw/zinc/97/88/68/571978868.db2.gz	DVJGIZJCFYOLFM-SVRRBLITSA-N	0	0	186.163	-1.220	10	30		AAEERN
C#CC[NH2+]C[C@H](NC(C)=O)C(=O)[O-]	81124756	571978887	/nfs/dbraw/zinc/97/88/87/571978887.db2.gz	YDGDZIIBTJLCMQ-ZETCQYMHSA-N	0	0	184.195	-1.202	10	30		AAEERN
CC(=O)NC1=C[C@H](O)[C@@H](O)CC1=O	13351147	571978936	/nfs/dbraw/zinc/97/89/36/571978936.db2.gz	IXJGDLQDYQZOBH-YUMQZZPRSA-N	0	0	185.179	-1.299	10	30		AAEERN
COC(=O)[C@H](O)[C@@H](O)CC#N	13339569	571979008	/nfs/dbraw/zinc/97/90/08/571979008.db2.gz	LYHNBUZHHZMLCH-CRCLSJGQSA-N	0	0	159.141	-1.205	10	30		AAEERN
CC(=O)NC1=C[C@@H](O)[C@H](O)CC1=O	13351143	571979650	/nfs/dbraw/zinc/97/96/50/571979650.db2.gz	IXJGDLQDYQZOBH-HTQZYQBOSA-N	0	0	185.179	-1.299	10	30		AAEERN
CC(=O)OC[C@]1(O)C(=O)C=C[C@@H]1O	13327954	571979669	/nfs/dbraw/zinc/97/96/69/571979669.db2.gz	DVJGIZJCFYOLFM-POYBYMJQSA-N	0	0	186.163	-1.220	10	30		AAEERN
OC[C@@H]1OC/C(=N\O)[C@@H](O)[C@H]1O	13360284	571979634	/nfs/dbraw/zinc/97/96/34/571979634.db2.gz	VUBMHXAPHDBSCC-BTFPGYJTSA-N	0	0	177.156	-2.071	10	30		AAEERN
OC[C@@H]1OC/C(=N\O)[C@H](O)[C@@H]1O	13360275	571979728	/nfs/dbraw/zinc/97/97/28/571979728.db2.gz	VUBMHXAPHDBSCC-QNVMOQICSA-N	0	0	177.156	-2.071	10	30		AAEERN
COC(=O)[C@H](O)[C@H](O)CC#N	13339566	571980128	/nfs/dbraw/zinc/98/01/28/571980128.db2.gz	LYHNBUZHHZMLCH-RFZPGFLSSA-N	0	0	159.141	-1.205	10	30		AAEERN
CC(=O)OC[C@]1(O)C(=O)C=C[C@H]1O	13327950	571980144	/nfs/dbraw/zinc/98/01/44/571980144.db2.gz	DVJGIZJCFYOLFM-HTRCEHHLSA-N	0	0	186.163	-1.220	10	30		AAEERN
O=C1C=C[C@@H](O)C[C@@]1(O)CCO	13327633	571980267	/nfs/dbraw/zinc/98/02/67/571980267.db2.gz	ZNHAIJGMZCDGLQ-SVRRBLITSA-N	0	0	172.180	-1.010	10	30		AAEERN
C[C@H](O)[C@@]1(O)CCC(=O)C1=O	13327653	571980484	/nfs/dbraw/zinc/98/04/84/571980484.db2.gz	NEVXRVUNMDEPDG-QTSITTDLSA-N	0	0	158.153	-1.402	10	30		AAEERN
CC(=O)NC1=C[C@@H](O)[C@@H]2O[C@@H]2C1=O	13353786	571980626	/nfs/dbraw/zinc/98/06/26/571980626.db2.gz	ROYHAMHLVIVHPH-MHSYXAOVSA-N	0	0	183.163	-1.283	10	30		AAEERN
O=C1N[C@@H](CS)C(=O)N[C@H]1CO	13415081	571981022	/nfs/dbraw/zinc/98/10/22/571981022.db2.gz	AEPUSJWAVASHPN-IMJSIDKUSA-N	0	0	190.224	-2.108	10	30		AAEERN
O=C1N[C@@H](CS)C(=O)N[C@@H]1CO	13415077	571981618	/nfs/dbraw/zinc/98/16/18/571981618.db2.gz	AEPUSJWAVASHPN-DMTCNVIQSA-N	0	0	190.224	-2.108	10	30		AAEERN
O=C1N[C@H](CO)C(=O)N[C@@H]1CS	13415071	571982143	/nfs/dbraw/zinc/98/21/43/571982143.db2.gz	AEPUSJWAVASHPN-QWWZWVQMSA-N	0	0	190.224	-2.108	10	30		AAEERN
O=C1N[C@H](CS)C(=O)N[C@H]1CO	13415074	571982720	/nfs/dbraw/zinc/98/27/20/571982720.db2.gz	AEPUSJWAVASHPN-IUYQGCFVSA-N	0	0	190.224	-2.108	10	30		AAEERN
C=C[C@](N)(CC(N)=O)C(N)=O	18685437	571984019	/nfs/dbraw/zinc/98/40/19/571984019.db2.gz	LAESORMPTHFKRT-LURJTMIESA-N	0	0	157.173	-1.769	10	30		AAEERN
O=C1N[C@H](CO)C[C@H]2C[C@@]12[N+](=O)[O-]	169554578	571985221	/nfs/dbraw/zinc/98/52/21/571985221.db2.gz	ZLRCCEGCKNQUIV-VPLCAKHXSA-N	0	0	186.167	-1.097	10	30		AAEERN
CO[C@@H]1O[C@H](C=O)[C@H](O)[C@H](O)[C@H]1O	13536712	571985557	/nfs/dbraw/zinc/98/55/57/571985557.db2.gz	HQELTDCENJWLGH-VOQCIKJUSA-N	0	0	192.167	-2.361	10	30		AAEERN
O[C@@H]1[C@@H](CS)O[C@@H](O)[C@@H]1O	13544527	571987077	/nfs/dbraw/zinc/98/70/77/571987077.db2.gz	OYUGXNANEJEDEU-TXICZTDVSA-N	0	0	166.198	-1.645	10	30		AAEERN
OC[C@H](O)CO[C@H](CO)CS	114041439	571988427	/nfs/dbraw/zinc/98/84/27/571988427.db2.gz	JFMYSCQPLCABDF-NTSWFWBYSA-N	0	0	182.241	-1.353	10	30		AAEERN
[NH3+][C@H](C[C@H](O)C=O)C(=O)[O-]	13542185	571988173	/nfs/dbraw/zinc/98/81/73/571988173.db2.gz	XCXUZPXOFFRGGP-IUYQGCFVSA-N	0	0	147.130	-1.652	10	30		AAEERN
CO[C@@H]1O[C@H](C=O)[C@@H](O)[C@H](O)[C@H]1O	13546123	571988340	/nfs/dbraw/zinc/98/83/40/571988340.db2.gz	HQELTDCENJWLGH-XUUWZHRGSA-N	0	0	192.167	-2.361	10	30		AAEERN
CC(C)(O)[C@@H](O)[C@H](O)[C@@H](O)C=O	238184413	571993113	/nfs/dbraw/zinc/99/31/13/571993113.db2.gz	DWSIBDNNPAJTCT-JKUQZMGJSA-N	0	0	178.184	-1.961	10	30		AAEERN
CN(CCCO)C(=O)C/C(N)=N/O	300873121	571995594	/nfs/dbraw/zinc/99/55/94/571995594.db2.gz	XRIHVLKDSZESFF-UHFFFAOYSA-N	0	0	189.215	-1.036	10	30		AAEERN
C[C@H](O)CNC(=O)C(=O)NCC#N	235569772	571996218	/nfs/dbraw/zinc/99/62/18/571996218.db2.gz	FLPBPYMGKJRTDG-YFKPBYRVSA-N	0	0	185.183	-1.877	10	30		AAEERN
C[C@@H]1NC(=O)CN(O)C1=O	39120578	571997038	/nfs/dbraw/zinc/99/70/38/571997038.db2.gz	KBPHASUAXSWZOF-VKHMYHEASA-N	0	0	144.130	-1.278	10	30		AAEERN
CN(CCCO)C(=O)C(=O)NCC#N	300878039	571999868	/nfs/dbraw/zinc/99/98/68/571999868.db2.gz	YQHSOPFAGLHTBP-UHFFFAOYSA-N	0	0	199.210	-1.533	10	30		AAEERN
COC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	114101032	571999885	/nfs/dbraw/zinc/99/98/85/571999885.db2.gz	GFHNQKKLOLZRQE-WNJXEPBRSA-N	0	0	194.183	-2.725	10	30	in-vitro	AAEERN
OC[C@H]1OC/C(=N\O)[C@@H](O)[C@@H]1O	14421931	572001948	/nfs/dbraw/zinc/00/19/48/572001948.db2.gz	VUBMHXAPHDBSCC-ZNOAIETMSA-N	0	0	177.156	-2.071	10	30		AAEERN
N#CCN1CC[C@@H](O)[C@@H](O)C1	687697268	572002361	/nfs/dbraw/zinc/00/23/61/572002361.db2.gz	FXPOMRDJBJOADP-RQJHMYQMSA-N	0	0	156.185	-1.063	10	30		AAEERN
C[C@@H](O)[C@H](O)[C@H](O)[C@](O)(F)C=O	114115163	572004021	/nfs/dbraw/zinc/00/40/21/572004021.db2.gz	CWANDFKKZFHRJF-VANKVMQKSA-N	0	0	182.147	-2.054	10	30		AAEERN
O=C[C@@](O)(F)[C@@H](O)[C@H](O)[C@H](O)CO	114186556	572006552	/nfs/dbraw/zinc/00/65/52/572006552.db2.gz	GOQPCYHJBIRRFJ-ZXXMMSQZSA-N	0	0	198.146	-3.082	10	30		AAEERN
O=C(O[N+](=O)[O-])[C@H](O)CO	114182548	572007264	/nfs/dbraw/zinc/00/72/64/572007264.db2.gz	YYVKZHGPENDXCV-UWTATZPHSA-N	0	0	151.074	-1.926	10	30		AAEERN
O=C(O[N+](=O)[O-])[C@@H](O)CO	114182550	572008887	/nfs/dbraw/zinc/00/88/87/572008887.db2.gz	YYVKZHGPENDXCV-REOHCLBHSA-N	0	0	151.074	-1.926	10	30		AAEERN
COC[C@H](O)[C@H](O)[C@@H](O)[C@@H](N)C=O	238380926	572009292	/nfs/dbraw/zinc/00/92/92/572009292.db2.gz	SDQXPJMIFBJUIS-AXMZGBSTSA-N	0	0	193.199	-2.758	10	30		AAEERN
CO[C@H]([C@H](N)C=O)[C@@H](O)[C@@H](O)CO	238336495	572009304	/nfs/dbraw/zinc/00/93/04/572009304.db2.gz	BKEFOISBTUIXFQ-JRTVQGFMSA-N	0	0	193.199	-2.758	10	30		AAEERN
CC(=O)O[C@@H](C=O)[C@@H](O)[C@H](O)CO	114258303	572013516	/nfs/dbraw/zinc/01/35/16/572013516.db2.gz	AZRDGBGHKLRGTL-VQVTYTSYSA-N	0	0	192.167	-2.169	10	30		AAEERN
COC[C@@H](O)[C@@H](OC)[C@@H](O)C=O	238328175	572015440	/nfs/dbraw/zinc/01/54/40/572015440.db2.gz	JDQXPMXNBAIAOW-XVMARJQXSA-N	0	0	178.184	-1.432	10	30		AAEERN
CO[C@@H]([C@@H](O)[C@@H](N)C=O)[C@H](O)CO	238337065	572016032	/nfs/dbraw/zinc/01/60/32/572016032.db2.gz	QFIOUEWINLGLHE-BNHYGAARSA-N	0	0	193.199	-2.758	10	30		AAEERN
C[C@@H]1O[C@H](O)[C@@H](O)[C@@]1(O)C=O	14717358	572017007	/nfs/dbraw/zinc/01/70/07/572017007.db2.gz	PSLNNVPHIJQGRF-BGPJRJDNSA-N	0	0	162.141	-1.986	10	30		AAEERN
C#CCNCC(=O)N(C)CC(=O)NC	82239378	572019282	/nfs/dbraw/zinc/01/92/82/572019282.db2.gz	FHOGVMZBTRLKCT-UHFFFAOYSA-N	0	0	197.238	-1.586	10	30		AAEERN
CC1CC(=O)[C@H](O)C(=O)[C@@H]1O	14811368	572022302	/nfs/dbraw/zinc/02/23/02/572022302.db2.gz	CAXBOMPNPYMGKO-DSYKOEDSSA-N	0	0	158.153	-1.402	10	30		AAEERN
COC1CC(=O)C(=O)[C@](C)(O)[C@@H]1O	14814027	572020411	/nfs/dbraw/zinc/02/04/11/572020411.db2.gz	CQQQJOUVFXTXRF-RNJXMRFFSA-N	0	0	188.179	-1.428	10	30		AAEERN
C[C@H](CC(=O)NO)[C@H]([NH3+])C(=O)[O-]	238451755	572021565	/nfs/dbraw/zinc/02/15/65/572021565.db2.gz	POCFOVJFUIKJIV-WUJLRWPWSA-N	0	0	176.172	-1.070	10	30		AAEERN
CC1C[C@H](O)C(=O)[C@H](O)C1=O	14814751	572021580	/nfs/dbraw/zinc/02/15/80/572021580.db2.gz	YNPFEYUTCGDFDD-JSKYLQRQSA-N	0	0	158.153	-1.402	10	30		AAEERN
CC1C[C@H](O)C(=O)[C@H](O)C1=O	14814747	572021610	/nfs/dbraw/zinc/02/16/10/572021610.db2.gz	YNPFEYUTCGDFDD-UBKIQSJTSA-N	0	0	158.153	-1.402	10	30		AAEERN
CC1C[C@@H](O)C(=O)[C@H](O)C1=O	14814749	572021724	/nfs/dbraw/zinc/02/17/24/572021724.db2.gz	YNPFEYUTCGDFDD-PRMYIZFSSA-N	0	0	158.153	-1.402	10	30		AAEERN
CO[C@](C=O)(CO)O[C@@H](C=O)CO	238411639	572022550	/nfs/dbraw/zinc/02/25/50/572022550.db2.gz	MPBBWOQYJXDVLQ-BQBZGAKWSA-N	0	0	192.167	-1.903	10	30		AAEERN
COC1CC(=O)C(=O)[C@@](C)(O)[C@@H]1O	14814023	572022928	/nfs/dbraw/zinc/02/29/28/572022928.db2.gz	CQQQJOUVFXTXRF-XLPZGREQSA-N	0	0	188.179	-1.428	10	30		AAEERN
C[C@H]([NH2+]CC(=O)NCC#N)C(=O)[O-]	35388657	572025810	/nfs/dbraw/zinc/02/58/10/572025810.db2.gz	OZKKYXLUXHKISO-YFKPBYRVSA-N	0	0	185.183	-1.311	10	30		AAEERN
C[S@](=O)C[C@@H](O)[C@@H](O)[C@@H](O)C=O	238504925	572026944	/nfs/dbraw/zinc/02/69/44/572026944.db2.gz	VENDALUDJGCYTQ-WXSQWTRASA-N	0	0	196.224	-2.354	10	30		AAEERN
O=CC[C@H](O)O[C@@H](C=O)CO	238710234	572029172	/nfs/dbraw/zinc/02/91/72/572029172.db2.gz	OYQQFMXBHSNAOU-NTSWFWBYSA-N	0	0	162.141	-1.530	10	30		AAEERN
CN(CCC#N)CC(=O)NCCO	35649645	572029630	/nfs/dbraw/zinc/02/96/30/572029630.db2.gz	NUPHEFJDBIKCET-UHFFFAOYSA-N	0	0	185.227	-1.060	10	30		AAEERN
COC(=O)[C@H](O)[C@@H](O)[C@@H](O)CC=O	238802124	572029955	/nfs/dbraw/zinc/02/99/55/572029955.db2.gz	DMOZIPXPIKPUSD-HCWXCVPCSA-N	0	0	192.167	-2.169	10	30		AAEERN
C#CCCN(CC(N)=O)CC(N)=O	82494031	572029978	/nfs/dbraw/zinc/02/99/78/572029978.db2.gz	WPUJFGQIQWJQPF-UHFFFAOYSA-N	0	0	183.211	-1.718	10	30		AAEERN
C#CC[S@](=O)CC(N)=O	526837971	572029979	/nfs/dbraw/zinc/02/99/79/572029979.db2.gz	BTWXIEKVSTUZNN-VIFPVBQESA-N	0	0	145.183	-1.146	10	30		AAEERN
C#CC[S@@](=O)CC(N)=O	526837970	572030318	/nfs/dbraw/zinc/03/03/18/572030318.db2.gz	BTWXIEKVSTUZNN-SECBINFHSA-N	0	0	145.183	-1.146	10	30		AAEERN
N#CC[S@@](=O)C[C@@H](O)CO	526868501	572031207	/nfs/dbraw/zinc/03/12/07/572031207.db2.gz	QFKSQFAFTHGASJ-XUOSJQGZSA-N	0	0	163.198	-1.388	10	30		AAEERN
N#CC[S@](=O)C[C@H](O)CO	526868498	572031700	/nfs/dbraw/zinc/03/17/00/572031700.db2.gz	QFKSQFAFTHGASJ-FWOIEVBISA-N	0	0	163.198	-1.388	10	30		AAEERN
N#CC[S@@](=O)C[C@H](O)CO	526868499	572031991	/nfs/dbraw/zinc/03/19/91/572031991.db2.gz	QFKSQFAFTHGASJ-GPXNAGAYSA-N	0	0	163.198	-1.388	10	30		AAEERN
N#CC[S@](=O)C[C@@H](O)CO	526868500	572032102	/nfs/dbraw/zinc/03/21/02/572032102.db2.gz	QFKSQFAFTHGASJ-RRAGMBSWSA-N	0	0	163.198	-1.388	10	30		AAEERN
C#CC[S@@](=O)C[C@@H](O)CO	526887083	572034709	/nfs/dbraw/zinc/03/47/09/572034709.db2.gz	VRXZYMWVGNCDGZ-QUBYGPBYSA-N	0	0	162.210	-1.279	10	30		AAEERN
C#CC[S@](=O)C[C@@H](O)CO	526887085	572034768	/nfs/dbraw/zinc/03/47/68/572034768.db2.gz	VRXZYMWVGNCDGZ-WKEGUHRASA-N	0	0	162.210	-1.279	10	30		AAEERN
C[C@@H](O)[C@H](O)C[C@@H](O)C=O	33753208	572034821	/nfs/dbraw/zinc/03/48/21/572034821.db2.gz	GNTQICZXQYZQNE-HSUXUTPPSA-N	0	0	148.158	-1.322	10	30	in-vitro	AAEERN
COC1CC(=O)C(=O)[C@@](C)(O)[C@H]1O	33817254	572035911	/nfs/dbraw/zinc/03/59/11/572035911.db2.gz	CQQQJOUVFXTXRF-BIIVOSGPSA-N	0	0	188.179	-1.428	10	30		AAEERN
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1S	33836566	572037694	/nfs/dbraw/zinc/03/76/94/572037694.db2.gz	KGSURTOFVLAWDC-UKFBFLRUSA-N	0	0	196.224	-2.284	10	30		AAEERN
CC(=O)N=C(N)NC(C)=O	15265469	572040648	/nfs/dbraw/zinc/04/06/48/572040648.db2.gz	JNLYJTIJWMFCCQ-UHFFFAOYSA-N	0	0	143.146	-1.016	10	30		AAEERN
NO[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	113561650	572043631	/nfs/dbraw/zinc/04/36/31/572043631.db2.gz	KJOVFXBILSDZNO-FSIIMWSLSA-N	0	0	195.171	-3.481	10	30		AAEERN
C[C@H](O)C(=O)ON	33939078	572044686	/nfs/dbraw/zinc/04/46/86/572044686.db2.gz	XNEDWIDPHRYREZ-REOHCLBHSA-N	0	0	105.093	-1.216	10	30		AAEERN
C[C@@H](C#N)C(=O)NC[C@@H](O)CO	235068569	572046060	/nfs/dbraw/zinc/04/60/60/572046060.db2.gz	RBHFZBMVAMIXQC-NTSWFWBYSA-N	0	0	172.184	-1.385	10	30		AAEERN
CCOCCNC(=O)C(=O)NCC#N	36230222	572046230	/nfs/dbraw/zinc/04/62/30/572046230.db2.gz	MTZCUAQKHNKZFB-UHFFFAOYSA-N	0	0	199.210	-1.221	10	30		AAEERN
N[NH+]=C(N)N1CC[C@H](C(=O)[O-])C1	33992200	572046960	/nfs/dbraw/zinc/04/69/60/572046960.db2.gz	IPJATBLNDJRHEY-BYPYZUCNSA-N	0	0	172.188	-1.419	10	30		AAEERN
C[C@@H](C#N)C(=O)NC[C@H](O)CO	235068691	572047259	/nfs/dbraw/zinc/04/72/59/572047259.db2.gz	RBHFZBMVAMIXQC-WDSKDSINSA-N	0	0	172.184	-1.385	10	30		AAEERN
Cn1nncc1C=NNC(N)=S	394851603	572052174	/nfs/dbraw/zinc/05/21/74/572052174.db2.gz	COUKEPNQQLBLOD-UHFFFAOYSA-N	0	0	184.228	-1.018	10	30		AAEERN
C[C@@H](CC#N)NC(CO)(CO)CO	235073933	572053463	/nfs/dbraw/zinc/05/34/63/572053463.db2.gz	BXSHTCDPNKGNGT-ZETCQYMHSA-N	0	0	188.227	-1.406	10	30		AAEERN
N/C(=N\O)c1nccnc1/C(N)=N\O	16082811	572055926	/nfs/dbraw/zinc/05/59/26/572055926.db2.gz	GRXQEZFFGCAHKQ-UHFFFAOYSA-N	0	0	196.170	-1.334	10	30		AAEERN
OCC#CCOC[C@H](O)CO	34123432	572057392	/nfs/dbraw/zinc/05/73/92/572057392.db2.gz	BLYYGISCCKUWFU-SSDOTTSWSA-N	0	0	160.169	-1.648	10	30		AAEERN
C[C@@](O)(C=O)CO	34223621	572064623	/nfs/dbraw/zinc/06/46/23/572064623.db2.gz	JBCPUXACCOWZEB-SCSAIBSYSA-N	0	0	104.105	-1.071	10	30		AAEERN
C[C@](O)(C=O)CO	34223620	572064783	/nfs/dbraw/zinc/06/47/83/572064783.db2.gz	JBCPUXACCOWZEB-BYPYZUCNSA-N	0	0	104.105	-1.071	10	30		AAEERN
N#CCNC(=O)C(=O)NCCC(N)=O	36747480	572065277	/nfs/dbraw/zinc/06/52/77/572065277.db2.gz	KGAOISOTTFHMDE-UHFFFAOYSA-N	0	0	198.182	-2.382	10	30		AAEERN
CO[C@@]1(CO)O[C@H](CO)[C@@H]2O[C@@H]21	34235324	572065521	/nfs/dbraw/zinc/06/55/21/572065521.db2.gz	AHOAOLRCANWPJA-BWBBJGPYSA-N	0	0	176.168	-1.520	10	30		AAEERN
COC[C@H](O)COS(C)(=O)=O	34240024	572066134	/nfs/dbraw/zinc/06/61/34/572066134.db2.gz	IFXMKNLCSAYELR-YFKPBYRVSA-N	0	0	184.213	-1.030	10	30		AAEERN
C=C[C@@H](O)[C@@H](O)COS(C)(=O)=O	34264783	572066599	/nfs/dbraw/zinc/06/65/99/572066599.db2.gz	XSPPAYUMBNOBPX-RITPCOANSA-N	0	0	196.224	-1.130	10	30		AAEERN
CO[C@H]1O[C@H](CO)[C@@H]2O[C@@H]2[C@H]1O	34255878	572067170	/nfs/dbraw/zinc/06/71/70/572067170.db2.gz	RMWRLUMRRZLOGH-ZFYZTMLRSA-N	0	0	176.168	-1.522	10	30		AAEERN
COC[C@@H](O)COS(C)(=O)=O	34240025	572068012	/nfs/dbraw/zinc/06/80/12/572068012.db2.gz	IFXMKNLCSAYELR-RXMQYKEDSA-N	0	0	184.213	-1.030	10	30		AAEERN
CO/N=C(\C#N)C(=O)NC[NH3+]	34284405	572069436	/nfs/dbraw/zinc/06/94/36/572069436.db2.gz	OVZYJYGIWLFXPR-RUDMXATFSA-N	0	0	156.145	-1.455	10	30		AAEERN
N=C1NN=C(N)C1=NNc1cc[nH]n1	34278770	572069899	/nfs/dbraw/zinc/06/98/99/572069899.db2.gz	SYDRIGRFPHLLIL-UHFFFAOYSA-N	0	0	192.186	-1.179	10	30		AAEERN
COC[C@]1(O)C(=O)C=C[C@@H]1O	34319787	572071719	/nfs/dbraw/zinc/07/17/19/572071719.db2.gz	BPEFTTIKHLZGIU-CAHLUQPWSA-N	0	0	158.153	-1.136	10	30		AAEERN
O=C1CCO[C@@H](CO)C1=O	34360753	572076220	/nfs/dbraw/zinc/07/62/20/572076220.db2.gz	DRFLVTOPHKTQAY-NTSWFWBYSA-N	0	0	144.126	-1.179	10	30		AAEERN
O=C1CCO[C@H](CO)C1=O	34360754	572076502	/nfs/dbraw/zinc/07/65/02/572076502.db2.gz	DRFLVTOPHKTQAY-RITPCOANSA-N	0	0	144.126	-1.179	10	30		AAEERN
O=C1CCO[C@@H](CO)C1=O	34360755	572076838	/nfs/dbraw/zinc/07/68/38/572076838.db2.gz	DRFLVTOPHKTQAY-WDSKDSINSA-N	0	0	144.126	-1.179	10	30		AAEERN
O=C1CCO[C@H](CO)C1=O	34360752	572077285	/nfs/dbraw/zinc/07/72/85/572077285.db2.gz	DRFLVTOPHKTQAY-PHDIDXHHSA-N	0	0	144.126	-1.179	10	30		AAEERN
CC(=O)C1=C2NCCN2CC(=O)NN1	34414913	572079994	/nfs/dbraw/zinc/07/99/94/572079994.db2.gz	SCDOTZWBJIHCFW-UHFFFAOYSA-N	0	0	196.210	-1.716	10	30		AAEERN
NC(=[NH2+])NCCn1nn[n-]c1=S	34490544	572086113	/nfs/dbraw/zinc/08/61/13/572086113.db2.gz	PUDHZBBMYDEOTM-UHFFFAOYSA-N	0	0	187.232	-1.765	10	30		AAEERN
COC(=O)/C=N/NC(N)=S	34478228	572086259	/nfs/dbraw/zinc/08/62/59/572086259.db2.gz	BPPXBXMATKCGCU-QHHAFSJGSA-N	0	0	161.186	-1.022	10	30		AAEERN
N#CCCNC(=O)CN1CC(CO)C1	84989303	572087379	/nfs/dbraw/zinc/08/73/79/572087379.db2.gz	DJSZAGKWTZWVPZ-UHFFFAOYSA-N	0	0	197.238	-1.060	10	30		AAEERN
N#CCNC(=O)CN1CC(CO)C1	84989525	572087613	/nfs/dbraw/zinc/08/76/13/572087613.db2.gz	MQGBISYWEGYSGB-UHFFFAOYSA-N	0	0	183.211	-1.450	10	30		AAEERN
C#CCNC(=O)CN1CC(CO)C1	84989169	572089805	/nfs/dbraw/zinc/08/98/05/572089805.db2.gz	HBRLSHDVWSZHCQ-UHFFFAOYSA-N	0	0	182.223	-1.340	10	30		AAEERN
COC(=O)C1CC(=O)C(O)C(=O)C1	34534318	572090008	/nfs/dbraw/zinc/09/00/08/572090008.db2.gz	UAWSGRLPWCNZCX-BQBZGAKWSA-N	0	0	186.163	-1.220	10	30		AAEERN
NC(=O)CC(=O)NCCS	34526739	572090732	/nfs/dbraw/zinc/09/07/32/572090732.db2.gz	GDIUEMFQOBDDGE-UHFFFAOYSA-N	0	0	162.214	-1.092	10	30		AAEERN
N#CC[C@@H](O)[C@H](O)C(=O)CO	34567012	572095185	/nfs/dbraw/zinc/09/51/85/572095185.db2.gz	JZNLQQGTGIBCLH-XINAWCOVSA-N	0	0	159.141	-1.817	10	30		AAEERN
N#C[C@@H]1CC(=O)[C@H](O)[C@@H](CO)O1	34582872	572095367	/nfs/dbraw/zinc/09/53/67/572095367.db2.gz	HDGYKIGRVBBMRC-JHYUDYDFSA-N	0	0	171.152	-1.410	10	30		AAEERN
OC[C@H]1C[C@@H](S)[C@H](O)[C@H](O)[C@H]1O	34589901	572098854	/nfs/dbraw/zinc/09/88/54/572098854.db2.gz	WWOACYWPOPRNET-ULQPCXBYSA-N	0	0	194.252	-1.620	10	30		AAEERN
O[C@@H]1[C@@H]2O[C@@H]2[C@H](O)[C@@H](O)[C@H]1O	34621834	572102325	/nfs/dbraw/zinc/10/23/25/572102325.db2.gz	ZHMWOVGZCINIHW-XQVDCTMKSA-N	0	0	162.141	-2.789	10	30		AAEERN
C[C@]1(C(=O)NO)OC[C@H](CO)O1	238455448	572103541	/nfs/dbraw/zinc/10/35/41/572103541.db2.gz	CSFOFKKKAYYZAZ-NJGYIYPDSA-N	0	0	177.156	-1.384	10	30		AAEERN
C[C@]1(C(=O)NO)OC[C@@H](CO)O1	238455433	572104075	/nfs/dbraw/zinc/10/40/75/572104075.db2.gz	CSFOFKKKAYYZAZ-XINAWCOVSA-N	0	0	177.156	-1.384	10	30		AAEERN
CNC(N)=CC(N)=O	34723364	572104202	/nfs/dbraw/zinc/10/42/02/572104202.db2.gz	WGMCKPKYQMNCDA-UHFFFAOYSA-N	0	0	115.136	-1.151	10	30		AAEERN
C=C[C@@H](C(=O)[O-])N(CCO)CCO	300937045	572104849	/nfs/dbraw/zinc/10/48/49/572104849.db2.gz	CVEWSCADBVGPST-ZETCQYMHSA-N	0	0	189.211	-1.088	10	30		AAEERN
C=C[C@H](C(=O)[O-])N(CCO)CCO	300937043	572106537	/nfs/dbraw/zinc/10/65/37/572106537.db2.gz	CVEWSCADBVGPST-SSDOTTSWSA-N	0	0	189.211	-1.088	10	30		AAEERN
CNC(=O)CNCC(=O)NCC#N	37224927	572107620	/nfs/dbraw/zinc/10/76/20/572107620.db2.gz	UJVGCBVRUHTNRF-UHFFFAOYSA-N	0	0	184.199	-2.038	10	30		AAEERN
CN(CC(N)=O)C(=O)C/C(N)=N/O	37269399	572107885	/nfs/dbraw/zinc/10/78/85/572107885.db2.gz	KIODKIBDFVADAK-UHFFFAOYSA-N	0	0	188.187	-1.933	10	30		AAEERN
CC(C)(N/C(N)=N/O)C(N)=O	17537080	572109628	/nfs/dbraw/zinc/10/96/28/572109628.db2.gz	XPLCNIYCZZSAPZ-UHFFFAOYSA-N	0	0	160.177	-1.456	10	30		AAEERN
NC(=O)[C@H](O)[C@@H](O)C(=O)NO	238556166	572110320	/nfs/dbraw/zinc/11/03/20/572110320.db2.gz	UYLXPIBHSGJGBL-JCYAYHJZSA-N	0	0	164.117	-3.301	10	30		AAEERN
NC(=O)[C@H](O)[C@H](O)C(=O)NO	238556454	572112653	/nfs/dbraw/zinc/11/26/53/572112653.db2.gz	UYLXPIBHSGJGBL-NCGGTJAESA-N	0	0	164.117	-3.301	10	30		AAEERN
CN(CC(N)=O)C(=O)C(=O)NCC#N	37269132	572112795	/nfs/dbraw/zinc/11/27/95/572112795.db2.gz	RMSVARYEYSKSFC-UHFFFAOYSA-N	0	0	198.182	-2.430	10	30		AAEERN
N#CCNC(=O)CNN1CCOCC1	215030480	572113910	/nfs/dbraw/zinc/11/39/10/572113910.db2.gz	YMBOCYZAHBRUQL-UHFFFAOYSA-N	0	0	198.226	-1.537	10	30		AAEERN
NC(=O)[C@@H](O)[C@H](O)C(=O)NO	238616102	572114461	/nfs/dbraw/zinc/11/44/61/572114461.db2.gz	UYLXPIBHSGJGBL-LWMBPPNESA-N	0	0	164.117	-3.301	10	30		AAEERN
C=C[C@@H](O)[C@H](O)[C@@H](O)/C=N/O	34964728	572114495	/nfs/dbraw/zinc/11/44/95/572114495.db2.gz	DXDIXUGZSDRZGN-MSPFRJGDSA-N	0	0	161.157	-1.285	10	30		AAEERN
C#CCC(=O)N[C@H](CO)C(=O)OC	234595515	572114906	/nfs/dbraw/zinc/11/49/06/572114906.db2.gz	DPTZKXKZAWJVQY-ZCFIWIBFSA-N	0	0	185.179	-1.340	10	30		AAEERN
C#CCC(=O)NC[C@H](O)C(=O)OC	234563310	572114930	/nfs/dbraw/zinc/11/49/30/572114930.db2.gz	WQGZBKMKYWPXDI-LURJTMIESA-N	0	0	185.179	-1.340	10	30		AAEERN
NC(=O)OC[C@H](N)C(=O)NO	238601010	572115753	/nfs/dbraw/zinc/11/57/53/572115753.db2.gz	AYBWAAXTYCAPOV-REOHCLBHSA-N	0	0	163.133	-2.086	10	30		AAEERN
NC(=O)[C@@H](O)[C@@H](O)C(=O)NO	238615771	572116847	/nfs/dbraw/zinc/11/68/47/572116847.db2.gz	UYLXPIBHSGJGBL-NHYDCYSISA-N	0	0	164.117	-3.301	10	30		AAEERN
NC(=O)CNC(=O)C/C(N)=N/O	37404343	572119423	/nfs/dbraw/zinc/11/94/23/572119423.db2.gz	AXNIQKVZIFWFIE-UHFFFAOYSA-N	0	0	174.160	-2.276	10	30		AAEERN
Nc1ncc(C(=O)NO)c(=O)[nH]1	238677391	572118321	/nfs/dbraw/zinc/11/83/21/572118321.db2.gz	IOXLFJCIWZNSKU-UHFFFAOYSA-N	0	0	170.128	-1.117	10	30		AAEERN
NC(=O)CCNC(=O)C/C(N)=N/O	37408963	572122691	/nfs/dbraw/zinc/12/26/91/572122691.db2.gz	BZACRKZAKZTZLM-UHFFFAOYSA-N	0	0	188.187	-1.886	10	30		AAEERN
Cc1cc(=O)[n-]c(NC(N)=[NH2+])n1	196181940	572126538	/nfs/dbraw/zinc/12/65/38/572126538.db2.gz	NMXJBMQFHCNHKQ-UHFFFAOYSA-N	0	0	167.172	-1.017	10	30		AAEERN
C#CCC(=O)N[C@@H](CO)C(=O)OC	300347343	572127039	/nfs/dbraw/zinc/12/70/39/572127039.db2.gz	DPTZKXKZAWJVQY-LURJTMIESA-N	0	0	185.179	-1.340	10	30		AAEERN
O=C1CC(CO)[C@@H](O)C(=O)[C@H]1O	18141450	572131845	/nfs/dbraw/zinc/13/18/45/572131845.db2.gz	WQMTVIWUDHFWNR-VQVTYTSYSA-N	0	0	174.152	-2.430	10	30	in-vitro	AAEERN
C#CCCNC(=O)[C@@H](N)CC(N)=O	69791162	572144861	/nfs/dbraw/zinc/14/48/61/572144861.db2.gz	MKBQADRDCYOROB-LURJTMIESA-N	0	0	183.211	-1.671	10	30		AAEERN
COC[C@H](CN/C(N)=N/O)OC	300388750	572155679	/nfs/dbraw/zinc/15/56/79/572155679.db2.gz	UQLCGCYCBWQQSK-YFKPBYRVSA-N	0	0	177.204	-1.059	10	30		AAEERN
O=C1NC[C@H](O)C/C1=N/O	207262851	572170098	/nfs/dbraw/zinc/17/00/98/572170098.db2.gz	VIXHMWYRGFCJDM-RKERYQBXSA-N	0	0	144.130	-1.303	10	30		AAEERN
O=C1NC[C@@H](O)C/C1=N/O	207262761	572170401	/nfs/dbraw/zinc/17/04/01/572170401.db2.gz	VIXHMWYRGFCJDM-BUNWGNRTSA-N	0	0	144.130	-1.303	10	30		AAEERN
C[C@H](O)CCNC(=O)C(=O)NCC#N	82997333	572170642	/nfs/dbraw/zinc/17/06/42/572170642.db2.gz	ZZSLZIBLBUWFOD-LURJTMIESA-N	0	0	199.210	-1.487	10	30		AAEERN
C[C@@H](O)CCNC(=O)C(=O)NCC#N	82997335	572170675	/nfs/dbraw/zinc/17/06/75/572170675.db2.gz	ZZSLZIBLBUWFOD-ZCFIWIBFSA-N	0	0	199.210	-1.487	10	30		AAEERN
O=C[C@H](OF)[C@H](O)[C@H](O)CO	113626155	572179317	/nfs/dbraw/zinc/17/93/17/572179317.db2.gz	HSQDHGIZJGZLET-MROZADKFSA-N	0	0	168.120	-1.831	10	30		AAEERN
NOC(=O)CC[C@H]([NH3+])C(=O)[O-]	112932447	572181324	/nfs/dbraw/zinc/18/13/24/572181324.db2.gz	DFRUPNBMZPUAJE-VKHMYHEASA-N	0	0	162.145	-1.405	10	30		AAEERN
N#CCCNC(=O)[C@@H]([NH3+])CC(=O)[O-]	82961230	572183931	/nfs/dbraw/zinc/18/39/31/572183931.db2.gz	OPJVYNONUWFYGQ-YFKPBYRVSA-N	0	0	185.183	-1.182	10	30		AAEERN
COC(=O)[C@@H](NC(N)N=N)C(C)C	82955713	572184007	/nfs/dbraw/zinc/18/40/07/572184007.db2.gz	MKOVLIAYLGAXCO-YFKPBYRVSA-N	0	0	188.231	-1.038	10	30		AAEERN
C#CCNC(=O)[C@H]([NH3+])CC(=O)[O-]	82961178	572184121	/nfs/dbraw/zinc/18/41/21/572184121.db2.gz	YJQCBGTUIUGRKA-RXMQYKEDSA-N	0	0	170.168	-1.462	10	30		AAEERN
C#CCNC(=O)[C@@H]([NH3+])CC(=O)[O-]	82961179	572184240	/nfs/dbraw/zinc/18/42/40/572184240.db2.gz	YJQCBGTUIUGRKA-YFKPBYRVSA-N	0	0	170.168	-1.462	10	30		AAEERN
CCOC(=O)[C@H](C)NC(N)N=N	82955694	572184252	/nfs/dbraw/zinc/18/42/52/572184252.db2.gz	CAFFEBMNMZPHQQ-BYPYZUCNSA-N	0	0	174.204	-1.284	10	30		AAEERN
N=NC(N)NCCCc1nnc[nH]1	82956034	572184319	/nfs/dbraw/zinc/18/43/19/572184319.db2.gz	NCHOQMWJGLRRTJ-UHFFFAOYSA-N	0	0	183.219	-1.485	10	30		AAEERN
N#CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	82962440	572184512	/nfs/dbraw/zinc/18/45/12/572184512.db2.gz	XNUCBHLUKGCPRK-YFKPBYRVSA-N	0	0	185.183	-1.182	10	30		AAEERN
N#CCNC(=O)[C@H]([NH3+])CCC(=O)[O-]	82962441	572184562	/nfs/dbraw/zinc/18/45/62/572184562.db2.gz	XNUCBHLUKGCPRK-RXMQYKEDSA-N	0	0	185.183	-1.182	10	30		AAEERN
C#CCCNC(=O)[C@H]([NH3+])CC(=O)[O-]	82961983	572184586	/nfs/dbraw/zinc/18/45/86/572184586.db2.gz	GCONGWQUVIBUGH-ZCFIWIBFSA-N	0	0	184.195	-1.072	10	30		AAEERN
C#CCCNC(=O)[C@@H]([NH3+])CC(=O)[O-]	82961984	572184628	/nfs/dbraw/zinc/18/46/28/572184628.db2.gz	GCONGWQUVIBUGH-LURJTMIESA-N	0	0	184.195	-1.072	10	30		AAEERN
N=NC(N)NCCOCCO	82955791	572184634	/nfs/dbraw/zinc/18/46/34/572184634.db2.gz	HRSJGLNZPNIDKY-UHFFFAOYSA-N	0	0	162.193	-2.227	10	30		AAEERN
CS(=O)(=O)CCCNC(N)N=N	82955569	572184667	/nfs/dbraw/zinc/18/46/67/572184667.db2.gz	YNSHTIAJAGCUQY-UHFFFAOYSA-N	0	0	194.260	-1.801	10	30		AAEERN
N#CCCNC(=O)[C@H]([NH3+])CC(=O)[O-]	82961229	572184682	/nfs/dbraw/zinc/18/46/82/572184682.db2.gz	OPJVYNONUWFYGQ-RXMQYKEDSA-N	0	0	185.183	-1.182	10	30		AAEERN
CCOC(=O)CCNC(N)N=N	82955695	572184829	/nfs/dbraw/zinc/18/48/29/572184829.db2.gz	RMCGZIIYNGRESL-UHFFFAOYSA-N	0	0	174.204	-1.282	10	30		AAEERN
COCCOCCNC(N)N=N	82955637	572184929	/nfs/dbraw/zinc/18/49/29/572184929.db2.gz	UBLQJCVMIZXOEA-UHFFFAOYSA-N	0	0	176.220	-1.573	10	30		AAEERN
N#CCNC(=O)[C@H]([NH3+])CC(=O)[O-]	82961621	572185164	/nfs/dbraw/zinc/18/51/64/572185164.db2.gz	RVGNJQRHGILBDO-SCSAIBSYSA-N	0	0	171.156	-1.572	10	30		AAEERN
CCCNC(=O)CCNC(N)N=N	82955743	572185118	/nfs/dbraw/zinc/18/51/18/572185118.db2.gz	PPKLGKPXVWSSIY-UHFFFAOYSA-N	0	0	187.247	-1.319	10	30		AAEERN
CN(C)C(=O)CCNC(N)N=N	82955392	572185339	/nfs/dbraw/zinc/18/53/39/572185339.db2.gz	KDPDDTGQEYROQZ-UHFFFAOYSA-N	0	0	173.220	-1.757	10	30		AAEERN
COC(=O)[C@H](NC(N)N=N)C(C)C	82955714	572185453	/nfs/dbraw/zinc/18/54/53/572185453.db2.gz	MKOVLIAYLGAXCO-RXMQYKEDSA-N	0	0	188.231	-1.038	10	30		AAEERN
C=C[C@@H](O)[C@@H](CO)OS(C)(=O)=O	35904680	572185518	/nfs/dbraw/zinc/18/55/18/572185518.db2.gz	OTZVMPQBRSODDM-PHDIDXHHSA-N	0	0	196.224	-1.130	10	30		AAEERN
N=NC(N)NCCCS(N)(=O)=O	82955638	572185617	/nfs/dbraw/zinc/18/56/17/572185617.db2.gz	RTQBXEMZWOOGCC-UHFFFAOYSA-N	0	0	195.248	-2.557	10	30		AAEERN
N#CCNC(=O)[C@@H]([NH3+])CC(=O)[O-]	82961622	572185760	/nfs/dbraw/zinc/18/57/60/572185760.db2.gz	RVGNJQRHGILBDO-BYPYZUCNSA-N	0	0	171.156	-1.572	10	30		AAEERN
CN(C)S(=O)(=O)N(C)CC=O	19679422	572189279	/nfs/dbraw/zinc/18/92/79/572189279.db2.gz	LXUZGZSSTPSTCV-UHFFFAOYSA-N	0	0	180.229	-1.077	10	30		AAEERN
NC(N)=NOC[C@@H]([NH3+])C(=O)[O-]	35975623	572189645	/nfs/dbraw/zinc/18/96/45/572189645.db2.gz	GDHISVDWZGYPJH-UWTATZPHSA-N	0	0	162.149	-2.397	10	30		AAEERN
CC(=O)NCCNC/C(N)=N/O	70199655	572194932	/nfs/dbraw/zinc/19/49/32/572194932.db2.gz	NNHHEICFPZQMPW-UHFFFAOYSA-N	0	0	174.204	-1.542	10	30		AAEERN
CN(C)S(=O)(=O)NCC=O	19780466	572200558	/nfs/dbraw/zinc/20/05/58/572200558.db2.gz	AUAHCBMHIKRSSN-UHFFFAOYSA-N	0	0	166.202	-1.419	10	30		AAEERN
C[C@H](CO)CNC(=O)C(=O)NCC#N	83386477	572207125	/nfs/dbraw/zinc/20/71/25/572207125.db2.gz	KAKDEHSBGPRJTB-LURJTMIESA-N	0	0	199.210	-1.629	10	30		AAEERN
O=C[C@@H](O)CC[C@@H](O)CO	140387028	572207530	/nfs/dbraw/zinc/20/75/30/572207530.db2.gz	BFULBERWHKYUQW-NTSWFWBYSA-N	0	0	148.158	-1.320	10	30		AAEERN
C[C@@H](CO)CNC(=O)C(=O)NCC#N	83386478	572208332	/nfs/dbraw/zinc/20/83/32/572208332.db2.gz	KAKDEHSBGPRJTB-ZCFIWIBFSA-N	0	0	199.210	-1.629	10	30		AAEERN
O=C1C(CO)=C(CO)C(=O)[C@@H]2O[C@H]12	36456066	572210296	/nfs/dbraw/zinc/21/02/96/572210296.db2.gz	WETLYINGBWDTNI-OCAPTIKFSA-N	0	0	184.147	-1.813	10	30		AAEERN
NNC1C(=O)[C@@H](O)[C@@H](CO)O[C@H]1O	207412652	572223816	/nfs/dbraw/zinc/22/38/16/572223816.db2.gz	GDPFHHFAVQDZFP-CAZIZGERSA-N	0	0	192.171	-3.268	10	30		AAEERN
CC(C)(O)C[NH2+]CC(=O)NCC#N	83465231	572222471	/nfs/dbraw/zinc/22/24/71/572222471.db2.gz	YMSQPSZHVHJWSZ-UHFFFAOYSA-N	0	0	185.227	-1.013	10	30		AAEERN
O=C[C@@H](OF)[C@H](O)[C@H](O)CO	113140065	572224902	/nfs/dbraw/zinc/22/49/02/572224902.db2.gz	HSQDHGIZJGZLET-UOWFLXDJSA-N	0	0	168.120	-1.831	10	30		AAEERN
OCC/N=C1\OCCN1CCO	393368165	572230389	/nfs/dbraw/zinc/23/03/89/572230389.db2.gz	IEZRURDEYSLIQT-FPLPWBNLSA-N	0	0	174.200	-1.341	10	30		AAEERN
NC1=CC(=O)[C@H]2O[C@H]2C1=O	20732516	572233125	/nfs/dbraw/zinc/23/31/25/572233125.db2.gz	PGUTTZYYCLLZHJ-RITPCOANSA-N	0	0	139.110	-1.252	10	30		AAEERN
N/C(=N/O)c1cnc(OCCO)cn1	70581869	572236538	/nfs/dbraw/zinc/23/65/38/572236538.db2.gz	FIPICWPTEUKONK-UHFFFAOYSA-N	0	0	198.182	-1.058	10	30		AAEERN
C[C@H](/C(N)=N/O)N(CCO)CCO	43516130	572237871	/nfs/dbraw/zinc/23/78/71/572237871.db2.gz	OKWFZYHNPFBNBT-ZCFIWIBFSA-N	0	0	191.231	-1.592	10	30		AAEERN
C[C@@H](/C(N)=N/O)N(CCO)CCO	43516129	572237916	/nfs/dbraw/zinc/23/79/16/572237916.db2.gz	OKWFZYHNPFBNBT-LURJTMIESA-N	0	0	191.231	-1.592	10	30		AAEERN
COCC(=O)N[C@H](C)/C(N)=N\O	48631810	572248943	/nfs/dbraw/zinc/24/89/43/572248943.db2.gz	MKVVLMNIHKMVAO-SCSAIBSYSA-N	0	0	175.188	-1.116	10	30		AAEERN
COCC(=O)N[C@@H](C)/C(N)=N\O	48631809	572249717	/nfs/dbraw/zinc/24/97/17/572249717.db2.gz	MKVVLMNIHKMVAO-BYPYZUCNSA-N	0	0	175.188	-1.116	10	30		AAEERN
C#CC[NH2+]C[C@H](O)C(=O)[O-]	307074377	572327601	/nfs/dbraw/zinc/32/76/01/572327601.db2.gz	DJVCUZTWGUSWSE-YFKPBYRVSA-N	0	0	143.142	-1.345	10	30		AAEERN
CS(=O)(=O)O/N=C(/C#N)C(N)=O	59750672	572328279	/nfs/dbraw/zinc/32/82/79/572328279.db2.gz	QFLQBALLSHEAQB-CLTKARDFSA-N	0	0	191.168	-1.673	10	30		AAEERN
O=C[C@H](O)[C@](O)(F)C[C@H](O)CO	307976754	572328283	/nfs/dbraw/zinc/32/82/83/572328283.db2.gz	IRFVZWJTQPLGEI-ZLUOBGJFSA-N	0	0	182.147	-2.052	10	30		AAEERN
C#CC#C/C=C\[C@@H](O)[C@@H](O)CO	307975893	572326140	/nfs/dbraw/zinc/32/61/40/572326140.db2.gz	GXHHSLSRXYXWOE-CDLGPUQVSA-N	0	0	166.176	-1.107	10	30		AAEERN
C#CC#C/C=C\[C@H](O)[C@@H](O)CO	307975894	572326239	/nfs/dbraw/zinc/32/62/39/572326239.db2.gz	GXHHSLSRXYXWOE-CHVDZCGESA-N	0	0	166.176	-1.107	10	30		AAEERN
CNC(=O)CNC(=O)CCC=O	307975757	572326758	/nfs/dbraw/zinc/32/67/58/572326758.db2.gz	KUNUDLGMOQWDOM-UHFFFAOYSA-N	0	0	172.184	-1.172	10	30		AAEERN
N#CCC(CC#N)(C(N)=O)C(N)=O	238621701	572330336	/nfs/dbraw/zinc/33/03/36/572330336.db2.gz	SGRHEUYRQVCDMO-UHFFFAOYSA-N	0	0	180.167	-1.229	10	30		AAEERN
C=C(C(N)=O)C(C(N)=O)C(N)=O	238621391	572331616	/nfs/dbraw/zinc/33/16/16/572331616.db2.gz	RJQCCIHFSSDYRM-UHFFFAOYSA-N	0	0	171.156	-2.385	10	30		AAEERN
N#CCNC(=O)C[C@H]([NH3+])C(=O)[O-]	238628025	572331782	/nfs/dbraw/zinc/33/17/82/572331782.db2.gz	GRMGQBKDHZNINL-BYPYZUCNSA-N	0	0	171.156	-1.572	10	30		AAEERN
C#C[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	307184221	572333770	/nfs/dbraw/zinc/33/37/70/572333770.db2.gz	BCAYPXWFPHHYAP-VZFHVOOUSA-N	0	0	158.153	-1.899	10	30		AAEERN
N#C[C@@H](N)[C@H](O)[C@@H](O)[C@@H](O)CO	238635815	572333845	/nfs/dbraw/zinc/33/38/45/572333845.db2.gz	KPYSOEIBJBHDPC-VANKVMQKSA-N	0	0	176.172	-3.088	10	30		AAEERN
C=C[C@@H](CO)NS(=O)(=O)NCC	307981185	572338319	/nfs/dbraw/zinc/33/83/19/572338319.db2.gz	OSULLHDGAGOJKB-LURJTMIESA-N	0	0	194.256	-1.023	10	30		AAEERN
C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=NO	307983039	572339247	/nfs/dbraw/zinc/33/92/47/572339247.db2.gz	QECAMBVYISPTOG-DPYQTVNSSA-N	0	0	179.172	-2.090	10	30		AAEERN
C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=NO	307983043	572340014	/nfs/dbraw/zinc/34/00/14/572340014.db2.gz	QECAMBVYISPTOG-MOJAZDJTSA-N	0	0	179.172	-2.090	10	30		AAEERN
C#CCNC(=S)N(C)CC(N)=O	307983313	572340342	/nfs/dbraw/zinc/34/03/42/572340342.db2.gz	QDFGFVCVBVTGAD-UHFFFAOYSA-N	0	0	185.252	-1.089	10	30		AAEERN
CCCN(C)C(=O)[C@@H](O)[C@@H](O)C=O	238212283	572340453	/nfs/dbraw/zinc/34/04/53/572340453.db2.gz	UCIRMCMCZDRAJI-BQBZGAKWSA-N	0	0	189.211	-1.225	10	30		AAEERN
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)C=NO	307983042	572340801	/nfs/dbraw/zinc/34/08/01/572340801.db2.gz	QECAMBVYISPTOG-KVTDHHQDSA-N	0	0	179.172	-2.090	10	30		AAEERN
C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=NO	307983040	572341303	/nfs/dbraw/zinc/34/13/03/572341303.db2.gz	QECAMBVYISPTOG-JGWLITMVSA-N	0	0	179.172	-2.090	10	30		AAEERN
CCCN(C)C(=O)[C@H](O)[C@@H](O)C=O	238212386	572342084	/nfs/dbraw/zinc/34/20/84/572342084.db2.gz	UCIRMCMCZDRAJI-NKWVEPMBSA-N	0	0	189.211	-1.225	10	30		AAEERN
CCCN(C)C(=O)[C@@H](O)[C@H](O)C=O	238212296	572341611	/nfs/dbraw/zinc/34/16/11/572341611.db2.gz	UCIRMCMCZDRAJI-RQJHMYQMSA-N	0	0	189.211	-1.225	10	30		AAEERN
CCCN(C)C(=O)[C@H](O)[C@H](O)C=O	238212395	572341989	/nfs/dbraw/zinc/34/19/89/572341989.db2.gz	UCIRMCMCZDRAJI-RNFRBKRXSA-N	0	0	189.211	-1.225	10	30		AAEERN
C=C[C@H](O)[C@@H](O)[C@@H]([NH3+])CC(=O)[O-]	238639788	572342633	/nfs/dbraw/zinc/34/26/33/572342633.db2.gz	XRNFINGFSMYNHO-VPLCAKHXSA-N	0	0	175.184	-1.304	10	30		AAEERN
O=C[C@@H](O)[C@@H](O)C(=O)CCO	238639649	572342739	/nfs/dbraw/zinc/34/27/39/572342739.db2.gz	KTQQRSZBGCOSES-RITPCOANSA-N	0	0	162.141	-2.141	10	30		AAEERN
O=C[C@H](O)[C@@H](O)C(=O)CCO	238639631	572343677	/nfs/dbraw/zinc/34/36/77/572343677.db2.gz	KTQQRSZBGCOSES-WDSKDSINSA-N	0	0	162.141	-2.141	10	30		AAEERN
C=C[C@H](O)[C@H](O)[C@@H]([NH3+])CC(=O)[O-]	238639618	572344130	/nfs/dbraw/zinc/34/41/30/572344130.db2.gz	XRNFINGFSMYNHO-KZLJYQGOSA-N	0	0	175.184	-1.304	10	30		AAEERN
O=C[C@H](O)[C@H](O)C(=O)CCO	238639580	572344608	/nfs/dbraw/zinc/34/46/08/572344608.db2.gz	KTQQRSZBGCOSES-NTSWFWBYSA-N	0	0	162.141	-2.141	10	30		AAEERN
C#CC[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	307102922	572346893	/nfs/dbraw/zinc/34/68/93/572346893.db2.gz	BEOCALSRGDDGGD-FKSUSPILSA-N	0	0	172.180	-1.509	10	30		AAEERN
C=C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O	307146238	572347988	/nfs/dbraw/zinc/34/79/88/572347988.db2.gz	NBZOJTKGDHDQAS-XUUWZHRGSA-N	0	0	176.168	-2.028	10	30		AAEERN
C=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	307987929	572349997	/nfs/dbraw/zinc/34/99/97/572349997.db2.gz	UMUQPWGRCGSHKW-JRTVQGFMSA-N	0	0	178.184	-2.392	10	30		AAEERN
C#CCS(=O)(=O)N(C)CC(N)=O	307988028	572350402	/nfs/dbraw/zinc/35/04/02/572350402.db2.gz	RZAKENOCCKVNDF-UHFFFAOYSA-N	0	0	190.224	-1.634	10	30		AAEERN
C#CCO[N-]C(=O)[C@@]1([NH3+])CCOC1	307114161	572352485	/nfs/dbraw/zinc/35/24/85/572352485.db2.gz	SONDVXPDOQDNEO-MRVPVSSYSA-N	0	0	184.195	-1.215	10	30		AAEERN
C=C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	307123452	572356590	/nfs/dbraw/zinc/35/65/90/572356590.db2.gz	XKNIRWHIPABRKO-FMDGEEDCSA-N	0	0	190.195	-1.985	10	30		AAEERN
C#C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	307154368	572354877	/nfs/dbraw/zinc/35/48/77/572354877.db2.gz	CZNHMTJHTGBOTL-ZFYZTMLRSA-N	0	0	174.152	-2.581	10	30		AAEERN
C#C[C@@]1(O)[C@@H](CO)O[C@@H](OC)[C@@H]1O	307152183	572357285	/nfs/dbraw/zinc/35/72/85/572357285.db2.gz	XIQBRXSLCKCGAM-ULAWRXDQSA-N	0	0	188.179	-1.925	10	30		AAEERN
N#CCNC(=O)CC[C@H]([NH3+])C(=O)[O-]	238664831	572357482	/nfs/dbraw/zinc/35/74/82/572357482.db2.gz	QPDGZNLDIUMURI-YFKPBYRVSA-N	0	0	185.183	-1.182	10	30		AAEERN
C#C[C@H]1O[C@@H](O)C[C@@H](O)[C@@H]1O	307143287	572359100	/nfs/dbraw/zinc/35/91/00/572359100.db2.gz	KWXOOGIFRPTABK-GBNDHIKLSA-N	0	0	158.153	-1.551	10	30		AAEERN
C#C[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	307184222	572360392	/nfs/dbraw/zinc/36/03/92/572360392.db2.gz	BCAYPXWFPHHYAP-WNJXEPBRSA-N	0	0	158.153	-1.899	10	30		AAEERN
C#CCC(=O)N1C[C@@H](CO)[C@@H](O)C1	307159646	572361656	/nfs/dbraw/zinc/36/16/56/572361656.db2.gz	VBIZCYVDVYPTOS-YUMQZZPRSA-N	0	0	183.207	-1.179	10	30		AAEERN
C#CCONC(=O)c1nonc1N	307172376	572362294	/nfs/dbraw/zinc/36/22/94/572362294.db2.gz	MSALAMXLQJXNPJ-UHFFFAOYSA-N	0	0	182.139	-1.054	10	30		AAEERN
C#C[C@H]1O[C@H](O)C[C@@H](O)[C@@H]1O	307143288	572365845	/nfs/dbraw/zinc/36/58/45/572365845.db2.gz	KWXOOGIFRPTABK-JWXFUTCRSA-N	0	0	158.153	-1.551	10	30		AAEERN
C#CCOC(=O)CS(=O)(=O)NC	307999834	572365865	/nfs/dbraw/zinc/36/58/65/572365865.db2.gz	YRPIMUZXOUPJRM-UHFFFAOYSA-N	0	0	191.208	-1.288	10	30		AAEERN
C#CCO[N-]C(=O)[C@H]([NH3+])COC	307992589	572368570	/nfs/dbraw/zinc/36/85/70/572368570.db2.gz	UOZXUNVBCHUWPR-ZCFIWIBFSA-N	0	0	172.184	-1.359	10	30		AAEERN
C#CCO[N-]C(=O)[C@@H]([NH3+])COC	307992588	572368949	/nfs/dbraw/zinc/36/89/49/572368949.db2.gz	UOZXUNVBCHUWPR-LURJTMIESA-N	0	0	172.184	-1.359	10	30		AAEERN
C#C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	307993876	572370545	/nfs/dbraw/zinc/37/05/45/572370545.db2.gz	ZNMTVFMMLWPZEC-BWBBJGPYSA-N	0	0	176.168	-2.945	10	30		AAEERN
CC(=NN)[C@@H](O)[C@H](O)[C@H](O)CO	307993989	572371124	/nfs/dbraw/zinc/37/11/24/572371124.db2.gz	ZUJQARSVLIPXMG-HSUXUTPPSA-N	0	0	178.188	-2.604	10	30		AAEERN
C#C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	307993875	572371525	/nfs/dbraw/zinc/37/15/25/572371525.db2.gz	ZNMTVFMMLWPZEC-AXMZGBSTSA-N	0	0	176.168	-2.945	10	30		AAEERN
OCC#C/C=C(/C#CCO)CO	307993984	572371986	/nfs/dbraw/zinc/37/19/86/572371986.db2.gz	ZTZRWEIGGIVGNC-WTKPLQERSA-N	0	0	166.176	-1.104	10	30		AAEERN
CN(CC(=O)NCC#N)C(N)=O	307994503	572372469	/nfs/dbraw/zinc/37/24/69/572372469.db2.gz	VLVKVAJNRVPVJL-UHFFFAOYSA-N	0	0	170.172	-1.363	10	30		AAEERN
C=C1C[C@H](O)[C@H](O)[C@H](O)[C@H]1O	307174381	572374367	/nfs/dbraw/zinc/37/43/67/572374367.db2.gz	DRZDCPGIBPDBFY-ZTYPAOSTSA-N	0	0	160.169	-1.610	10	30		AAEERN
CN1C(=O)C(=NC(N)=O)N(C)C1=O	307995627	572375009	/nfs/dbraw/zinc/37/50/09/572375009.db2.gz	XAQKSHJDDNXNPD-UHFFFAOYSA-N	0	0	184.155	-1.013	10	30		AAEERN
COCC(=O)N[C@H](C)C(=O)NO	308004235	572378985	/nfs/dbraw/zinc/37/89/85/572378985.db2.gz	DSLSEGZTKJOOJW-SCSAIBSYSA-N	0	0	176.172	-1.357	10	30		AAEERN
CC[C@H](NC(CO)CO)/C(N)=N/O	83695787	572379530	/nfs/dbraw/zinc/37/95/30/572379530.db2.gz	WQJUYWWIXSMXAK-LURJTMIESA-N	0	0	191.231	-1.546	10	30		AAEERN
C[C@H](NC(CO)CO)/C(N)=N/O	83695754	572380270	/nfs/dbraw/zinc/38/02/70/572380270.db2.gz	SBRUOYJEDWINRL-BYPYZUCNSA-N	0	0	177.204	-1.936	10	30		AAEERN
C[C@@H](NC(CO)CO)/C(N)=N/O	83695757	572380467	/nfs/dbraw/zinc/38/04/67/572380467.db2.gz	SBRUOYJEDWINRL-SCSAIBSYSA-N	0	0	177.204	-1.936	10	30		AAEERN
CC[C@@H](NC(CO)CO)/C(N)=N/O	83695790	572380573	/nfs/dbraw/zinc/38/05/73/572380573.db2.gz	WQJUYWWIXSMXAK-ZCFIWIBFSA-N	0	0	191.231	-1.546	10	30		AAEERN
CCN(CC)C(N)=NS(N)(=O)=O	238223151	572380786	/nfs/dbraw/zinc/38/07/86/572380786.db2.gz	SMVSCGIUYFKPMA-UHFFFAOYSA-N	0	0	194.260	-1.154	10	30		AAEERN
N/C(CNC(CO)CO)=N/O	83695791	572381454	/nfs/dbraw/zinc/38/14/54/572381454.db2.gz	KZRAUSOOUMWCTG-UHFFFAOYSA-N	0	0	163.177	-2.324	10	30		AAEERN
N#CCS(=O)(=O)NC(CO)CO	83695746	572382225	/nfs/dbraw/zinc/38/22/25/572382225.db2.gz	XPURIIJBBAELFO-UHFFFAOYSA-N	0	0	194.212	-2.217	10	30		AAEERN
C#CCONC[C@H](O)C(=O)OC	308001581	572382406	/nfs/dbraw/zinc/38/24/06/572382406.db2.gz	ZWXPIWWUWPOIID-LURJTMIESA-N	0	0	173.168	-1.325	10	30		AAEERN
C#CCONC[C@@H](O)C(=O)OC	308001583	572383802	/nfs/dbraw/zinc/38/38/02/572383802.db2.gz	ZWXPIWWUWPOIID-ZCFIWIBFSA-N	0	0	173.168	-1.325	10	30		AAEERN
CCC(=O)[C@@H](O)[C@H](O)[C@@H](O)C=O	238225663	572384603	/nfs/dbraw/zinc/38/46/03/572384603.db2.gz	BFFUTVOGAAWHSQ-RRKCRQDMSA-N	0	0	176.168	-1.753	10	30		AAEERN
C#CCC(=O)N1C[C@H](O)[C@@H](CO)C1	307159645	572385444	/nfs/dbraw/zinc/38/54/44/572385444.db2.gz	VBIZCYVDVYPTOS-SFYZADRCSA-N	0	0	183.207	-1.179	10	30		AAEERN
O=COC[C@H](C=O)OC(=O)CO	238687144	572386286	/nfs/dbraw/zinc/38/62/86/572386286.db2.gz	CUAHEPCYNBTPRF-YFKPBYRVSA-N	0	0	176.124	-1.738	10	30		AAEERN
C=CCNC(=O)NC[C@@H]([NH3+])C(=O)[O-]	238686589	572386329	/nfs/dbraw/zinc/38/63/29/572386329.db2.gz	GCBSWYOGQWFZDX-RXMQYKEDSA-N	0	0	187.199	-1.117	10	30		AAEERN
O=CCCC[C@@H](O)[C@H](O)C(=O)CO	238687460	572386386	/nfs/dbraw/zinc/38/63/86/572386386.db2.gz	UFKBEWOBJJIMIJ-SVRRBLITSA-N	0	0	190.195	-1.361	10	30		AAEERN
O=CCCC[C@H](O)[C@H](O)C(=O)CO	238687333	572386645	/nfs/dbraw/zinc/38/66/45/572386645.db2.gz	UFKBEWOBJJIMIJ-XPUUQOCRSA-N	0	0	190.195	-1.361	10	30		AAEERN
O=COC[C@@H](C=O)OC(=O)CO	238687100	572386874	/nfs/dbraw/zinc/38/68/74/572386874.db2.gz	CUAHEPCYNBTPRF-RXMQYKEDSA-N	0	0	176.124	-1.738	10	30		AAEERN
C#CCC(=O)N1C[C@@H](O)[C@@H](CO)C1	307159643	572388090	/nfs/dbraw/zinc/38/80/90/572388090.db2.gz	VBIZCYVDVYPTOS-HTQZYQBOSA-N	0	0	183.207	-1.179	10	30		AAEERN
O=S(=O)(OCCO)OCCO	114423931	572389037	/nfs/dbraw/zinc/38/90/37/572389037.db2.gz	LRAKVEVOONLDGD-UHFFFAOYSA-N	0	0	186.185	-1.751	10	30		AAEERN
C=C1C[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	307137517	572390727	/nfs/dbraw/zinc/39/07/27/572390727.db2.gz	XFDKPKMNPWFPCL-VGRMVHKJSA-N	0	0	174.196	-1.363	10	30		AAEERN
O=C(CO)[C@H](O)[C@@H](O)[C@@H](S)CO	308007870	572392266	/nfs/dbraw/zinc/39/22/66/572392266.db2.gz	NNOCHRZKVZCHQT-ZLUOBGJFSA-N	0	0	196.224	-2.440	10	30		AAEERN
O=C(CO)[C@H](O)[C@H](O)[C@@H](S)CO	308007828	572392429	/nfs/dbraw/zinc/39/24/29/572392429.db2.gz	NNOCHRZKVZCHQT-HCWXCVPCSA-N	0	0	196.224	-2.440	10	30		AAEERN
O=C(CO)[C@H](O)[C@H](O)[C@H](S)CO	308007844	572393300	/nfs/dbraw/zinc/39/33/00/572393300.db2.gz	NNOCHRZKVZCHQT-NGJCXOISSA-N	0	0	196.224	-2.440	10	30		AAEERN
O=C(CO)[C@H](O)[C@@H](O)[C@H](S)CO	308007857	572394478	/nfs/dbraw/zinc/39/44/78/572394478.db2.gz	NNOCHRZKVZCHQT-SRQIZXRXSA-N	0	0	196.224	-2.440	10	30		AAEERN
N#CCNC(=O)CNC1COC1	87195317	572394130	/nfs/dbraw/zinc/39/41/30/572394130.db2.gz	HZXSNKHRKFUPNN-UHFFFAOYSA-N	0	0	169.184	-1.385	10	30		AAEERN
CC#C[C@]12NC(=O)[C@@H]1COC[C@H]2O	307291016	572394194	/nfs/dbraw/zinc/39/41/94/572394194.db2.gz	LEPJBMZFRXSSGI-OOZYFLPDSA-N	0	0	181.191	-1.114	10	30		AAEERN
C=CCN1C[C@@H]([C@H](O)CO)NC1=O	238708267	572396336	/nfs/dbraw/zinc/39/63/36/572396336.db2.gz	QRDNBMVYXZELRN-NKWVEPMBSA-N	0	0	186.211	-1.081	10	30		AAEERN
CCN(CC)C(=O)[C@@H](O)[C@@H](O)C=O	238230658	572402497	/nfs/dbraw/zinc/40/24/97/572402497.db2.gz	AVSOEKSSPIICKX-BQBZGAKWSA-N	0	0	189.211	-1.225	10	30		AAEERN
C#CC(=O)NC[C@H](C)S(N)(=O)=O	307284971	572402592	/nfs/dbraw/zinc/40/25/92/572402592.db2.gz	JXKKOISKMBGWJY-YFKPBYRVSA-N	0	0	190.224	-1.587	10	30		AAEERN
C#CC(=O)N1C[C@@H]2C(=O)NC(=O)[C@H]2C1	307244598	572402686	/nfs/dbraw/zinc/40/26/86/572402686.db2.gz	VARYPAAADVHLRU-WDSKDSINSA-N	0	0	192.174	-1.649	10	30		AAEERN
CCN(CC)C(=O)[C@@H](O)[C@H](O)C=O	238230670	572402804	/nfs/dbraw/zinc/40/28/04/572402804.db2.gz	AVSOEKSSPIICKX-RQJHMYQMSA-N	0	0	189.211	-1.225	10	30		AAEERN
C#CC(=O)NC[C@@H](C)S(N)(=O)=O	307284969	572402977	/nfs/dbraw/zinc/40/29/77/572402977.db2.gz	JXKKOISKMBGWJY-RXMQYKEDSA-N	0	0	190.224	-1.587	10	30		AAEERN
CO[C@@H]([C@@H](O)[C@H](C)O)[C@@H](O)C=O	238747446	572407502	/nfs/dbraw/zinc/40/75/02/572407502.db2.gz	MPQBLCRFUYGBHE-ZTYPAOSTSA-N	0	0	178.184	-1.697	10	30		AAEERN
C=CCN1C[C@H]([C@H](O)CO)NC1=O	238709274	572404511	/nfs/dbraw/zinc/40/45/11/572404511.db2.gz	QRDNBMVYXZELRN-RNFRBKRXSA-N	0	0	186.211	-1.081	10	30		AAEERN
O=CC[C@@H](O)O[C@H](C=O)CO	238715315	572409993	/nfs/dbraw/zinc/40/99/93/572409993.db2.gz	OYQQFMXBHSNAOU-RITPCOANSA-N	0	0	162.141	-1.530	10	30		AAEERN
C#CC(=O)N1CC[C@](O)(CO)C1	307233430	572406181	/nfs/dbraw/zinc/40/61/81/572406181.db2.gz	DAPSYFJQMKORDH-MRVPVSSYSA-N	0	0	169.180	-1.425	10	30		AAEERN
C=C1C(=O)N2C[C@H](O)C[C@H]2[C@H]1O	307215416	572406185	/nfs/dbraw/zinc/40/61/85/572406185.db2.gz	DUZKGMZNMOSZKA-VQVTYTSYSA-N	0	0	169.180	-1.121	10	30		AAEERN
C=C[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	307212438	572407205	/nfs/dbraw/zinc/40/72/05/572407205.db2.gz	VQQDOSMYQLVSLU-DBRKOABJSA-N	0	0	160.169	-1.346	10	30		AAEERN
C=C1C(=O)N2C[C@H](O)C[C@@H]2[C@@H]1O	307215415	572407291	/nfs/dbraw/zinc/40/72/91/572407291.db2.gz	DUZKGMZNMOSZKA-FSDSQADBSA-N	0	0	169.180	-1.121	10	30		AAEERN
CO[C@H]([C@@H](O)C=O)[C@H](O)[C@H](C)O	238752497	572407606	/nfs/dbraw/zinc/40/76/06/572407606.db2.gz	MPQBLCRFUYGBHE-VWDOSNQTSA-N	0	0	178.184	-1.697	10	30		AAEERN
COC[C@H](O)[C@H](O)[C@H](C=O)OC	238774043	572407626	/nfs/dbraw/zinc/40/76/26/572407626.db2.gz	JYZUQEOEGQFQEA-ACZMJKKPSA-N	0	0	178.184	-1.432	10	30		AAEERN
O=C1CCOC(=O)C1=CNCCO	238786600	572407906	/nfs/dbraw/zinc/40/79/06/572407906.db2.gz	SWVGGUYKEWVWBQ-AATRIKPKSA-N	0	0	185.179	-1.032	10	30		AAEERN
CO[C@H]([C@@H](O)CO)[C@@H](O)[C@H](O)C=O	238765643	572408066	/nfs/dbraw/zinc/40/80/66/572408066.db2.gz	GQYKSISLCPUNJT-JRTVQGFMSA-N	0	0	194.183	-2.725	10	30		AAEERN
O=C[C@H](O)[C@@H](O)[C@@H](O)[C@@H](S)CO	238715407	572408754	/nfs/dbraw/zinc/40/87/54/572408754.db2.gz	IJJLRUSZMLMXCN-AZGQCCRYSA-N	0	0	196.224	-2.441	10	30		AAEERN
O=CO[C@H](C=O)[C@H](CO)OC=O	238715139	572409255	/nfs/dbraw/zinc/40/92/55/572409255.db2.gz	DLANMJWKWRSQDN-RITPCOANSA-N	0	0	176.124	-1.739	10	30		AAEERN
CCN(CC)C(=O)[C@H](O)[C@H](O)C=O	238232353	572409305	/nfs/dbraw/zinc/40/93/05/572409305.db2.gz	AVSOEKSSPIICKX-RNFRBKRXSA-N	0	0	189.211	-1.225	10	30		AAEERN
C#CCONC[C@@H](O)CO	307281196	572409364	/nfs/dbraw/zinc/40/93/64/572409364.db2.gz	AJFRHFVXGOYOHN-ZCFIWIBFSA-N	0	0	145.158	-1.506	10	30		AAEERN
CCN(CC)C(=O)[C@H](O)[C@@H](O)C=O	238232334	572409737	/nfs/dbraw/zinc/40/97/37/572409737.db2.gz	AVSOEKSSPIICKX-NKWVEPMBSA-N	0	0	189.211	-1.225	10	30		AAEERN
O=C[C@H](CO)OCO[C@H](C=O)CO	238715219	572410665	/nfs/dbraw/zinc/41/06/65/572410665.db2.gz	CPWLLBTWPSIOLI-RNFRBKRXSA-N	0	0	192.167	-1.903	10	30		AAEERN
O=C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](S)CO	238715399	572411074	/nfs/dbraw/zinc/41/10/74/572411074.db2.gz	IJJLRUSZMLMXCN-VANKVMQKSA-N	0	0	196.224	-2.441	10	30		AAEERN
O=CC[C@H](O)O[C@H](C=O)CO	238715290	572411680	/nfs/dbraw/zinc/41/16/80/572411680.db2.gz	OYQQFMXBHSNAOU-PHDIDXHHSA-N	0	0	162.141	-1.530	10	30		AAEERN
O=CO[C@@H](CO)[C@H](C=O)OC=O	238715130	572411777	/nfs/dbraw/zinc/41/17/77/572411777.db2.gz	DLANMJWKWRSQDN-WDSKDSINSA-N	0	0	176.124	-1.739	10	30		AAEERN
CCC(=O)[C@H](O)[C@H](O)[C@@H](O)C=O	238232936	572411940	/nfs/dbraw/zinc/41/19/40/572411940.db2.gz	BFFUTVOGAAWHSQ-LYFYHCNISA-N	0	0	176.168	-1.753	10	30		AAEERN
C#C[C@@H](O)[C@@H](CO)OC=O	307260243	572414410	/nfs/dbraw/zinc/41/44/10/572414410.db2.gz	MHEUTYSXAKNBCA-PHDIDXHHSA-N	0	0	144.126	-1.486	10	30		AAEERN
CCC(=O)[C@H](O)[C@@H](O)[C@@H](O)C=O	238232819	572414269	/nfs/dbraw/zinc/41/42/69/572414269.db2.gz	BFFUTVOGAAWHSQ-ACZMJKKPSA-N	0	0	176.168	-1.753	10	30		AAEERN
C=C[C@H]1O[C@H](O)[C@H](NC(C)=O)[C@H]1O	307265952	572414337	/nfs/dbraw/zinc/41/43/37/572414337.db2.gz	FVKKCTARYOKYJG-NGJRWZKOSA-N	0	0	187.195	-1.245	10	30		AAEERN
C=CCO[C@@H]1[C@H](O)OC[C@H](O)[C@H]1O	307239305	572414946	/nfs/dbraw/zinc/41/49/46/572414946.db2.gz	PLTVRDZJOBBWQK-FKSUSPILSA-N	0	0	190.195	-1.372	10	30		AAEERN
C#C[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O	307276296	572415080	/nfs/dbraw/zinc/41/50/80/572415080.db2.gz	QHDJUNDMRQQSEY-ZTYPAOSTSA-N	0	0	174.152	-2.579	10	30		AAEERN
C#C[C@H](O)[C@@H](O)[C@@H](O)CO	307258340	572416155	/nfs/dbraw/zinc/41/61/55/572416155.db2.gz	JKPMWBIMCVSHJP-HCWXCVPCSA-N	0	0	146.142	-2.305	10	30		AAEERN
C=CCO[C@H]1[C@@H](O)[C@H](O)CO[C@H]1O	307239307	572417786	/nfs/dbraw/zinc/41/77/86/572417786.db2.gz	PLTVRDZJOBBWQK-VGRMVHKJSA-N	0	0	190.195	-1.372	10	30		AAEERN
C=CCONS(N)(=O)=O	307286525	572418421	/nfs/dbraw/zinc/41/84/21/572418421.db2.gz	RCLCQIMZGUOBOK-UHFFFAOYSA-N	0	0	152.175	-1.103	10	30		AAEERN
C#C[C@H](O)[C@H](CO)OC=O	307260245	572418883	/nfs/dbraw/zinc/41/88/83/572418883.db2.gz	MHEUTYSXAKNBCA-WDSKDSINSA-N	0	0	144.126	-1.486	10	30		AAEERN
C=C[C@@H]1O[C@H](O)[C@@H](O)[C@@H]1O	307281698	572418897	/nfs/dbraw/zinc/41/88/97/572418897.db2.gz	GJPUCOLNMLLFPH-FSIIMWSLSA-N	0	0	146.142	-1.389	10	30		AAEERN
C=C[C@@]1(O)[C@H](C)O[C@H](O)[C@H](O)[C@@H]1O	307236546	572421689	/nfs/dbraw/zinc/42/16/89/572421689.db2.gz	DXQNHUVCCAMHRS-GWVFRZDISA-N	0	0	190.195	-1.638	10	30		AAEERN
C#CC(=O)N1C[C@@H](O)C[C@@H]1CO	307200453	572421847	/nfs/dbraw/zinc/42/18/47/572421847.db2.gz	DDUNEOMNJZGPIK-RQJHMYQMSA-N	0	0	169.180	-1.426	10	30		AAEERN
C#C[C@H](O)[C@@H](CO)OC=O	307260241	572424015	/nfs/dbraw/zinc/42/40/15/572424015.db2.gz	MHEUTYSXAKNBCA-NTSWFWBYSA-N	0	0	144.126	-1.486	10	30		AAEERN
C=C[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@H]1O	307265953	572425238	/nfs/dbraw/zinc/42/52/38/572425238.db2.gz	FVKKCTARYOKYJG-OOJXKGFFSA-N	0	0	187.195	-1.245	10	30		AAEERN
COCC(=O)N[C@H](C#N)C(N)=O	308022807	572433735	/nfs/dbraw/zinc/43/37/35/572433735.db2.gz	WPQVXCQOTNUGFW-SCSAIBSYSA-N	0	0	171.156	-1.874	10	30		AAEERN
CC#C[C@]12NC(=O)[C@@H]1COC[C@@H]2O	307291018	572425304	/nfs/dbraw/zinc/42/53/04/572425304.db2.gz	LEPJBMZFRXSSGI-ZKWXMUAHSA-N	0	0	181.191	-1.114	10	30		AAEERN
C#C[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O	307276295	572425505	/nfs/dbraw/zinc/42/55/05/572425505.db2.gz	QHDJUNDMRQQSEY-VWDOSNQTSA-N	0	0	174.152	-2.579	10	30		AAEERN
CN/C(=[NH+]\C)N(C)OS(=O)(=O)[O-]	44477548	572425790	/nfs/dbraw/zinc/42/57/90/572425790.db2.gz	MOWXHOPZOMMJAB-UHFFFAOYSA-N	0	0	197.216	-1.142	10	30		AAEERN
C#CCO[N-]C(=O)[C@@H]1COC[C@H]1[NH3+]	307275388	572427459	/nfs/dbraw/zinc/42/74/59/572427459.db2.gz	QUFDRFGQDRLFRC-RNFRBKRXSA-N	0	0	184.195	-1.359	10	30		AAEERN
C#CCO[N-]C(=O)[C@H]1COC[C@H]1[NH3+]	307275387	572429076	/nfs/dbraw/zinc/42/90/76/572429076.db2.gz	QUFDRFGQDRLFRC-NKWVEPMBSA-N	0	0	184.195	-1.359	10	30		AAEERN
N#CCN(CC#N)C[C@@H]([NH3+])C(=O)[O-]	83832387	572429657	/nfs/dbraw/zinc/42/96/57/572429657.db2.gz	IKWVYZKMQJLUMC-ZCFIWIBFSA-N	0	0	182.183	-1.253	10	30		AAEERN
C=C[C@]1(O)[C@H](O)OC[C@H](O)[C@H]1O	307207536	572429716	/nfs/dbraw/zinc/42/97/16/572429716.db2.gz	MPUGJMDAIASMBE-BDVNFPICSA-N	0	0	176.168	-2.026	10	30		AAEERN
C#CCO[N-]C(=O)[C@H]1COC[C@@H]1[NH3+]	307275386	572429758	/nfs/dbraw/zinc/42/97/58/572429758.db2.gz	QUFDRFGQDRLFRC-BQBZGAKWSA-N	0	0	184.195	-1.359	10	30		AAEERN
N#CCN(CC#N)C[C@H]([NH3+])C(=O)[O-]	83832386	572431148	/nfs/dbraw/zinc/43/11/48/572431148.db2.gz	IKWVYZKMQJLUMC-LURJTMIESA-N	0	0	182.183	-1.253	10	30		AAEERN
COCC(=O)N[C@@H](C#N)C(N)=O	308022806	572432071	/nfs/dbraw/zinc/43/20/71/572432071.db2.gz	WPQVXCQOTNUGFW-BYPYZUCNSA-N	0	0	171.156	-1.874	10	30		AAEERN
C=C[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	307212436	572432852	/nfs/dbraw/zinc/43/28/52/572432852.db2.gz	VQQDOSMYQLVSLU-BDVNFPICSA-N	0	0	160.169	-1.346	10	30		AAEERN
CC#C[C@]12NC(=O)[C@H]1COC[C@@H]2O	307206579	572432878	/nfs/dbraw/zinc/43/28/78/572432878.db2.gz	LEPJBMZFRXSSGI-FJXKBIBVSA-N	0	0	181.191	-1.114	10	30		AAEERN
N#CCS(=O)(=O)NCC(N)=O	44509342	572433726	/nfs/dbraw/zinc/43/37/26/572433726.db2.gz	ICFWVRVUBVKDHZ-UHFFFAOYSA-N	0	0	177.185	-2.085	10	30		AAEERN
C#C[C@H](O)[C@H](O)[C@@H](O)CO	307323951	572434157	/nfs/dbraw/zinc/43/41/57/572434157.db2.gz	JKPMWBIMCVSHJP-ZLUOBGJFSA-N	0	0	146.142	-2.305	10	30		AAEERN
COC(=O)[C@H](N)CCC(=O)NO	238800092	572434806	/nfs/dbraw/zinc/43/48/06/572434806.db2.gz	UPLHSCGRQPSUHI-SCSAIBSYSA-N	0	0	176.172	-1.228	10	30		AAEERN
C#CC(=O)N1CCC[C@@](O)(C(N)=O)C1	307357086	572435598	/nfs/dbraw/zinc/43/55/98/572435598.db2.gz	VYKKQSIANZTNAA-VIFPVBQESA-N	0	0	196.206	-1.542	10	30		AAEERN
C=CC[C@](N)(C(N)=O)C(=O)OC	238799791	572435664	/nfs/dbraw/zinc/43/56/64/572435664.db2.gz	LYXSRJVUECOBFN-ZETCQYMHSA-N	0	0	172.184	-1.082	10	30		AAEERN
COC(=O)[C@](C#N)(NC=O)OC	238799903	572436436	/nfs/dbraw/zinc/43/64/36/572436436.db2.gz	PISCZQBFBZOVNV-ZCFIWIBFSA-N	0	0	172.140	-1.228	10	30		AAEERN
C=C[C@H]1NS(=O)(=O)OC[C@@H]1O	307307667	572437090	/nfs/dbraw/zinc/43/70/90/572437090.db2.gz	ZESNJXZMRSQRHA-UHNVWZDZSA-N	0	0	179.197	-1.234	10	30		AAEERN
C=CC[C@@H]1O[C@](O)(CO)[C@H](O)[C@H]1O	307301817	572437189	/nfs/dbraw/zinc/43/71/89/572437189.db2.gz	UXQYUCFMZFTEHY-RULNZFCNSA-N	0	0	190.195	-1.636	10	30		AAEERN
COC(=O)[C@H](O)[C@H](O)[C@@H](O)CC=O	238802232	572437965	/nfs/dbraw/zinc/43/79/65/572437965.db2.gz	DMOZIPXPIKPUSD-KVQBGUIXSA-N	0	0	192.167	-2.169	10	30		AAEERN
C[C@@](C#N)(CO)NN[C@](C)(C#N)CO	238803828	572437918	/nfs/dbraw/zinc/43/79/18/572437918.db2.gz	DZQHXNRPPPKNIH-HTQZYQBOSA-N	0	0	198.226	-1.370	10	30		AAEERN
N#CCS(=O)(=O)NCCC(N)=O	44509729	572438472	/nfs/dbraw/zinc/43/84/72/572438472.db2.gz	ZRDZPYLIKFCCSP-UHFFFAOYSA-N	0	0	191.212	-1.695	10	30		AAEERN
COC(=O)[C@H](O)[C@@H](S)C(=O)OC	238802126	572441122	/nfs/dbraw/zinc/44/11/22/572441122.db2.gz	PUQPOGDPOALKTG-QWWZWVQMSA-N	0	0	194.208	-1.008	10	30		AAEERN
COC(=O)[C@H](O)[C@@H](O)[C@@H](O)C=O	238802123	572439827	/nfs/dbraw/zinc/43/98/27/572439827.db2.gz	QQGMJDSLHYUCLH-VAYJURFESA-N	0	0	178.140	-2.559	10	30		AAEERN
COC(=O)[C@H](O)[C@H](S)C(=O)OC	238802237	572439841	/nfs/dbraw/zinc/43/98/41/572439841.db2.gz	PUQPOGDPOALKTG-DMTCNVIQSA-N	0	0	194.208	-1.008	10	30		AAEERN
CN(CCO)S(=O)(=O)CC#N	44509800	572440593	/nfs/dbraw/zinc/44/05/93/572440593.db2.gz	FLRDZGYTTJQCPB-UHFFFAOYSA-N	0	0	178.213	-1.236	10	30		AAEERN
COC(=O)[C@H](O)[C@H](O)[C@@H](O)C=O	238802230	572441012	/nfs/dbraw/zinc/44/10/12/572441012.db2.gz	QQGMJDSLHYUCLH-VPENINKCSA-N	0	0	178.140	-2.559	10	30		AAEERN
N#CCS(=O)(=O)NCCO	44509817	572441232	/nfs/dbraw/zinc/44/12/32/572441232.db2.gz	HVBLLYHYCJGMQU-UHFFFAOYSA-N	0	0	164.186	-1.578	10	30		AAEERN
C=CC[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O	307301814	572451997	/nfs/dbraw/zinc/45/19/97/572451997.db2.gz	UXQYUCFMZFTEHY-DKXJUACHSA-N	0	0	190.195	-1.636	10	30		AAEERN
C=C[C@]1(O)[C@@H](O)OC[C@H](O)[C@@H]1O	307318748	572453544	/nfs/dbraw/zinc/45/35/44/572453544.db2.gz	MPUGJMDAIASMBE-ZTYPAOSTSA-N	0	0	176.168	-2.026	10	30		AAEERN
C[C@@H](C#N)S(=O)(=O)NCC(N)=O	83917959	572455352	/nfs/dbraw/zinc/45/53/52/572455352.db2.gz	UVGDHOHYJYMOBN-BYPYZUCNSA-N	0	0	191.212	-1.697	10	30		AAEERN
C[C@H](C#N)S(=O)(=O)NCC(N)=O	83917961	572458272	/nfs/dbraw/zinc/45/82/72/572458272.db2.gz	UVGDHOHYJYMOBN-SCSAIBSYSA-N	0	0	191.212	-1.697	10	30		AAEERN
N#CCNC(=O)Cn1cnc(C#N)n1	61842797	572458649	/nfs/dbraw/zinc/45/86/49/572458649.db2.gz	XVWRUWCTHDABIE-UHFFFAOYSA-N	0	0	190.166	-1.210	10	30		AAEERN
C=C[C@@H]1NS(=O)(=O)OC[C@H]1O	307307665	572459960	/nfs/dbraw/zinc/45/99/60/572459960.db2.gz	ZESNJXZMRSQRHA-CRCLSJGQSA-N	0	0	179.197	-1.234	10	30		AAEERN
C#C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	307378892	572460238	/nfs/dbraw/zinc/46/02/38/572460238.db2.gz	CZNHMTJHTGBOTL-TYDWOXHJSA-N	0	0	174.152	-2.581	10	30		AAEERN
CCOC(=O)[C@H](N)CON=C(N)N	238253869	572460673	/nfs/dbraw/zinc/46/06/73/572460673.db2.gz	BDRCMDOOJCYAOU-SCSAIBSYSA-N	0	0	190.203	-1.918	10	30		AAEERN
C[C@@H](C#N)C(=O)N1C[C@H](O)[C@H](O)C1	235067897	572464046	/nfs/dbraw/zinc/46/40/46/572464046.db2.gz	JHIIABIJGQPJPQ-LYFYHCNISA-N	0	0	184.195	-1.290	10	30		AAEERN
CCNC(=O)[C@H](O)[C@@H](O)[C@@H]1CO1	238254906	572464455	/nfs/dbraw/zinc/46/44/55/572464455.db2.gz	QEGLSXCDVIOOQD-HCWXCVPCSA-N	0	0	175.184	-1.757	10	30		AAEERN
CCNC(=O)[C@H](O)[C@H](O)[C@@H]1CO1	238254958	572465569	/nfs/dbraw/zinc/46/55/69/572465569.db2.gz	QEGLSXCDVIOOQD-KVQBGUIXSA-N	0	0	175.184	-1.757	10	30		AAEERN
C#C[C@@H](C)NC(=S)NCC(N)=O	307321352	572466082	/nfs/dbraw/zinc/46/60/82/572466082.db2.gz	QFRCLEZTHUNMFH-RXMQYKEDSA-N	0	0	185.252	-1.043	10	30		AAEERN
C#C[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	307378891	572468870	/nfs/dbraw/zinc/46/88/70/572468870.db2.gz	CZNHMTJHTGBOTL-FHKSGDNWSA-N	0	0	174.152	-2.581	10	30		AAEERN
CCOC(=O)[C@H](O)C(C=O)C=O	238257898	572468954	/nfs/dbraw/zinc/46/89/54/572468954.db2.gz	DQPNFBUGTBZSON-ZCFIWIBFSA-N	0	0	174.152	-1.076	10	30		AAEERN
CN(C/C(N)=N/O)Cc1ncnn1C	83971446	572469836	/nfs/dbraw/zinc/46/98/36/572469836.db2.gz	LBKZYISWBKYJSC-UHFFFAOYSA-N	0	0	198.230	-1.007	10	30		AAEERN
C#CC(=O)N1CCC[C@](O)(CO)C1	307320947	572473276	/nfs/dbraw/zinc/47/32/76/572473276.db2.gz	VZCLAWYBKFZCMK-SECBINFHSA-N	0	0	183.207	-1.035	10	30		AAEERN
C=C1C[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	307399569	572475165	/nfs/dbraw/zinc/47/51/65/572475165.db2.gz	XFDKPKMNPWFPCL-OOJXKGFFSA-N	0	0	174.196	-1.363	10	30		AAEERN
C=C[C@H]1NS(=O)(=O)OC[C@H]1O	307307666	572476536	/nfs/dbraw/zinc/47/65/36/572476536.db2.gz	ZESNJXZMRSQRHA-RFZPGFLSSA-N	0	0	179.197	-1.234	10	30		AAEERN
C#CCC(=O)N1CC[C@@](O)(C(N)=O)C1	307376485	572477651	/nfs/dbraw/zinc/47/76/51/572477651.db2.gz	VVAITGNKNKUQNJ-VIFPVBQESA-N	0	0	196.206	-1.542	10	30		AAEERN
C#C[C@H](C)NC(=S)NCC(N)=O	307321353	572479821	/nfs/dbraw/zinc/47/98/21/572479821.db2.gz	QFRCLEZTHUNMFH-YFKPBYRVSA-N	0	0	185.252	-1.043	10	30		AAEERN
C=CCC(=O)N1CCNC[C@H]1C(N)=O	84023263	572480544	/nfs/dbraw/zinc/48/05/44/572480544.db2.gz	QVQFMXWIHYYPIW-ZETCQYMHSA-N	0	0	197.238	-1.152	10	30		AAEERN
C=C[C@@H]1NS(=O)(=O)OC[C@@H]1O	307307668	572483474	/nfs/dbraw/zinc/48/34/74/572483474.db2.gz	ZESNJXZMRSQRHA-WHFBIAKZSA-N	0	0	179.197	-1.234	10	30		AAEERN
C=C(CO)C(=O)N/C=N\C(N)=O	141314374	572484547	/nfs/dbraw/zinc/48/45/47/572484547.db2.gz	POEZDMXOJGZNOS-UHFFFAOYSA-N	0	0	171.156	-1.242	10	30		AAEERN
CO[C@H](C=O)[C@](C)(O)[C@@H](O)[C@H](C)O	256271542	572486045	/nfs/dbraw/zinc/48/60/45/572486045.db2.gz	KDWVUMPBCYIPFG-YWIQKCBGSA-N	0	0	192.211	-1.307	10	30		AAEERN
CCN[C@H]1NC(C#N)N[C@H](NCC)N1	238265799	572491019	/nfs/dbraw/zinc/49/10/19/572491019.db2.gz	ORROPVAGRMNTPP-YUMQZZPRSA-N	0	0	198.274	-1.595	10	30		AAEERN
C=C[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	307416563	572491218	/nfs/dbraw/zinc/49/12/18/572491218.db2.gz	VQQDOSMYQLVSLU-BNHYGAARSA-N	0	0	160.169	-1.346	10	30		AAEERN
C#CCOC(=O)[C@@H]1CNC(=O)N1	307402855	572492381	/nfs/dbraw/zinc/49/23/81/572492381.db2.gz	IOKXYLSHHLHUIO-YFKPBYRVSA-N	0	0	168.152	-1.156	10	30		AAEERN
C#C[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	307378893	572495071	/nfs/dbraw/zinc/49/50/71/572495071.db2.gz	CZNHMTJHTGBOTL-ZVPSTABDSA-N	0	0	174.152	-2.581	10	30		AAEERN
CN1C(=O)C(=O)N(CCC=O)C1=O	62542505	572500642	/nfs/dbraw/zinc/50/06/42/572500642.db2.gz	TUTYXDIAVCYCHV-UHFFFAOYSA-N	0	0	184.151	-1.004	10	30		AAEERN
C=C(C)[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	307469309	572501843	/nfs/dbraw/zinc/50/18/43/572501843.db2.gz	NAMNWDDKNYGUDO-SHGPDSBTSA-N	0	0	190.195	-1.638	10	30		AAEERN
C#CCC(=O)N1CC[C@](O)(CO)C1	307435622	572502338	/nfs/dbraw/zinc/50/23/38/572502338.db2.gz	OJJFIZWXKQJTOT-SECBINFHSA-N	0	0	183.207	-1.035	10	30		AAEERN
CN(C/C(N)=N/O)S(C)(=O)=O	45061684	572503729	/nfs/dbraw/zinc/50/37/29/572503729.db2.gz	IRYAILSOOZERFR-UHFFFAOYSA-N	0	0	181.217	-1.376	10	30		AAEERN
CN(CCC=O)CC(N)=O	62540538	572503233	/nfs/dbraw/zinc/50/32/33/572503233.db2.gz	DCWHNTRFQBEUOL-UHFFFAOYSA-N	0	0	144.174	-1.008	10	30		AAEERN
O=CCCN1C(=O)COCC1=O	62542803	572503330	/nfs/dbraw/zinc/50/33/30/572503330.db2.gz	YPWUJYBVMMNXEL-UHFFFAOYSA-N	0	0	171.152	-1.039	10	30		AAEERN
C=C(C)[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	307469307	572503642	/nfs/dbraw/zinc/50/36/42/572503642.db2.gz	NAMNWDDKNYGUDO-OMKQZNDVSA-N	0	0	190.195	-1.638	10	30		AAEERN
OC[C@H](O)C=NO	307781887	572505841	/nfs/dbraw/zinc/50/58/41/572505841.db2.gz	PYYYRAANUUKPLM-GSVOUGTGSA-N	0	0	105.093	-1.200	10	30		AAEERN
OC[C@@H](O)C=NO	307781889	572505911	/nfs/dbraw/zinc/50/59/11/572505911.db2.gz	PYYYRAANUUKPLM-VKHMYHEASA-N	0	0	105.093	-1.200	10	30		AAEERN
C[C@](O)(C=O)[C@H](O)[C@H](O)[C@H](O)CO	308043350	572506634	/nfs/dbraw/zinc/50/66/34/572506634.db2.gz	CQRIWHZHWKQGQD-GBNDHIKLSA-N	0	0	194.183	-2.989	10	30		AAEERN
C[C@@](O)(C=O)[C@@H](O)[C@H](O)[C@@H](O)CO	308043349	572507954	/nfs/dbraw/zinc/50/79/54/572507954.db2.gz	CQRIWHZHWKQGQD-BNHYGAARSA-N	0	0	194.183	-2.989	10	30		AAEERN
C=C(C)[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	307469308	572508009	/nfs/dbraw/zinc/50/80/09/572508009.db2.gz	NAMNWDDKNYGUDO-RLMOJYMMSA-N	0	0	190.195	-1.638	10	30		AAEERN
COC(=O)[C@H](C#N)NCCO	84181034	572508092	/nfs/dbraw/zinc/50/80/92/572508092.db2.gz	BZNZQVICLVNXPI-YFKPBYRVSA-N	0	0	158.157	-1.367	10	30		AAEERN
COC(=O)[C@@H](C#N)NCCO	84181033	572508331	/nfs/dbraw/zinc/50/83/31/572508331.db2.gz	BZNZQVICLVNXPI-RXMQYKEDSA-N	0	0	158.157	-1.367	10	30		AAEERN
NC(CNC(=O)c1cn[nH]c1)=NO	62779691	572509954	/nfs/dbraw/zinc/50/99/54/572509954.db2.gz	KDECTYACRHFFGN-UHFFFAOYSA-N	0	0	183.171	-1.114	10	30		AAEERN
C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=NN	308045264	572511083	/nfs/dbraw/zinc/51/10/83/572511083.db2.gz	PFLWIKNSIJUAMW-FSIIMWSLSA-N	0	0	178.188	-2.606	10	30		AAEERN
C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=NN	308045270	572512050	/nfs/dbraw/zinc/51/20/50/572512050.db2.gz	PFLWIKNSIJUAMW-OMMKOOBNSA-N	0	0	178.188	-2.606	10	30		AAEERN
COC[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	308045683	572512342	/nfs/dbraw/zinc/51/23/42/572512342.db2.gz	GFHNQKKLOLZRQE-VWDOSNQTSA-N	0	0	194.183	-2.725	10	30		AAEERN
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)C=NN	308045253	572512485	/nfs/dbraw/zinc/51/24/85/572512485.db2.gz	PFLWIKNSIJUAMW-BGPJRJDNSA-N	0	0	178.188	-2.606	10	30		AAEERN
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=NN	308045259	572512630	/nfs/dbraw/zinc/51/26/30/572512630.db2.gz	PFLWIKNSIJUAMW-BXKVDMCESA-N	0	0	178.188	-2.606	10	30		AAEERN
C#C[C@H](CN1CCOCC1)NN	307450942	572512654	/nfs/dbraw/zinc/51/26/54/572512654.db2.gz	PCWIWAMSJCZZSG-MRVPVSSYSA-N	0	0	169.228	-1.216	10	30		AAEERN
CCN[C@H](C=O)[C@@H](O)[C@@H](O)CO	238279648	572513982	/nfs/dbraw/zinc/51/39/82/572513982.db2.gz	QXZUNNZWAKUUBS-DSYKOEDSSA-N	0	0	177.200	-2.123	10	30		AAEERN
CCN[C@H](C=O)[C@H](O)[C@@H](O)CO	238279682	572514847	/nfs/dbraw/zinc/51/48/47/572514847.db2.gz	QXZUNNZWAKUUBS-VQVTYTSYSA-N	0	0	177.200	-2.123	10	30		AAEERN
C=C[C@@H](O)[C@H](O)[C@H](CO)NC(C)=O	308051594	572515058	/nfs/dbraw/zinc/51/50/58/572515058.db2.gz	HDZULCPRXMTDNV-XLPZGREQSA-N	0	0	189.211	-1.609	10	30		AAEERN
C#CCNC(=O)[C@@H](C)NC(N)=O	307443118	572515552	/nfs/dbraw/zinc/51/55/52/572515552.db2.gz	BETQRCPDNLUXJG-RXMQYKEDSA-N	0	0	169.184	-1.207	10	30		AAEERN
COC[C@@H](O)[C@H](C[C@H](O)C=O)OC	308046941	572516122	/nfs/dbraw/zinc/51/61/22/572516122.db2.gz	HJJMKNQEKLQERK-RNJXMRFFSA-N	0	0	192.211	-1.041	10	30		AAEERN
C=C[C@@H](O)[C@@H](O)[C@H](CO)NC(C)=O	308051593	572516145	/nfs/dbraw/zinc/51/61/45/572516145.db2.gz	HDZULCPRXMTDNV-RNJXMRFFSA-N	0	0	189.211	-1.609	10	30		AAEERN
OC[C@H](O)[C@@H](O)CC=NO	307784676	572516360	/nfs/dbraw/zinc/51/63/60/572516360.db2.gz	AIDWGPHOVBTWBY-WHFBIAKZSA-N	0	0	149.146	-1.449	10	30		AAEERN
OC[C@@H](O)[C@@H](O)CC=NO	307784673	572516827	/nfs/dbraw/zinc/51/68/27/572516827.db2.gz	AIDWGPHOVBTWBY-CRCLSJGQSA-N	0	0	149.146	-1.449	10	30		AAEERN
OC[C@H](O)[C@H](O)CC=NO	307784675	572516850	/nfs/dbraw/zinc/51/68/50/572516850.db2.gz	AIDWGPHOVBTWBY-UHNVWZDZSA-N	0	0	149.146	-1.449	10	30		AAEERN
O=C1NCC(=NO)C1=NO	307785061	572517182	/nfs/dbraw/zinc/51/71/82/572517182.db2.gz	AXCKXOYPSQLHHB-UHFFFAOYSA-N	0	0	143.102	-1.223	10	30		AAEERN
C#CCS(=O)(=O)N[C@@H](C)C(N)=O	308050151	572517948	/nfs/dbraw/zinc/51/79/48/572517948.db2.gz	RTLZJFFMFICJEJ-YFKPBYRVSA-N	0	0	190.224	-1.587	10	30		AAEERN
OC[C@@H](O)[C@H](O)CC=NO	307784674	572518363	/nfs/dbraw/zinc/51/83/63/572518363.db2.gz	AIDWGPHOVBTWBY-RFZPGFLSSA-N	0	0	149.146	-1.449	10	30		AAEERN
CC[C@H]([C@H](O)C=O)[C@@H](O)[C@@H](O)CO	238281198	572518450	/nfs/dbraw/zinc/51/84/50/572518450.db2.gz	XLRMZKUYIOCWFI-OOJXKGFFSA-N	0	0	192.211	-1.714	10	30		AAEERN
C#CCC(=O)N1CC[C@@](O)(CO)C1	307435624	572518973	/nfs/dbraw/zinc/51/89/73/572518973.db2.gz	OJJFIZWXKQJTOT-VIFPVBQESA-N	0	0	183.207	-1.035	10	30		AAEERN
NO[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO	308049808	572519213	/nfs/dbraw/zinc/51/92/13/572519213.db2.gz	KJOVFXBILSDZNO-ZXXMMSQZSA-N	0	0	195.171	-3.481	10	30		AAEERN
NO[C@H](C=O)[C@H](O)[C@H](O)[C@H](O)CO	308049802	572519421	/nfs/dbraw/zinc/51/94/21/572519421.db2.gz	KJOVFXBILSDZNO-KAZBKCHUSA-N	0	0	195.171	-3.481	10	30		AAEERN
C#CCS(=O)(=O)N[C@H](C)C(N)=O	308050150	572519562	/nfs/dbraw/zinc/51/95/62/572519562.db2.gz	RTLZJFFMFICJEJ-RXMQYKEDSA-N	0	0	190.224	-1.587	10	30		AAEERN
C#C[C@@H](CN1CCOCC1)NN	307450943	572520040	/nfs/dbraw/zinc/52/00/40/572520040.db2.gz	PCWIWAMSJCZZSG-QMMMGPOBSA-N	0	0	169.228	-1.216	10	30		AAEERN
NO[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	308049805	572520529	/nfs/dbraw/zinc/52/05/29/572520529.db2.gz	KJOVFXBILSDZNO-KCDKBNATSA-N	0	0	195.171	-3.481	10	30		AAEERN
O=C[C@H](O)O[C@H](CO)[C@@H](O)C=O	90645668	572526187	/nfs/dbraw/zinc/52/61/87/572526187.db2.gz	SUGUCCZVDDJYES-KVQBGUIXSA-N	0	0	178.140	-2.559	10	30		AAEERN
CCOC(=O)CNOC(=O)CN	238289181	572527720	/nfs/dbraw/zinc/52/77/20/572527720.db2.gz	FVUYLBHQKBHJGK-UHFFFAOYSA-N	0	0	176.172	-1.444	10	30		AAEERN
CON=C[C@@H](O)CO	307791478	572534882	/nfs/dbraw/zinc/53/48/82/572534882.db2.gz	TZOTURNLXUYTEM-SCSAIBSYSA-N	0	0	119.120	-1.028	10	30		AAEERN
C[C@@H](CO)NS(=O)(=O)CC#N	63221097	572535652	/nfs/dbraw/zinc/53/56/52/572535652.db2.gz	NSBSMOLDOSUGCE-YFKPBYRVSA-N	0	0	178.213	-1.190	10	30		AAEERN
CON=C[C@H](O)CO	307791473	572537187	/nfs/dbraw/zinc/53/71/87/572537187.db2.gz	TZOTURNLXUYTEM-BYPYZUCNSA-N	0	0	119.120	-1.028	10	30		AAEERN
C[NH+](C)[C@H](CO)[C@@H](O)[C@@H](O)C=O	238296560	572536480	/nfs/dbraw/zinc/53/64/80/572536480.db2.gz	HGFVQPOMKAJGBF-DSYKOEDSSA-N	0	0	177.200	-2.170	10	30		AAEERN
C[C@H](CO)NS(=O)(=O)CC#N	63221098	572537361	/nfs/dbraw/zinc/53/73/61/572537361.db2.gz	NSBSMOLDOSUGCE-RXMQYKEDSA-N	0	0	178.213	-1.190	10	30		AAEERN
C[C@](O)(CO)CNC(=O)CC#N	308052845	572537340	/nfs/dbraw/zinc/53/73/40/572537340.db2.gz	STBMLMDUCDPBOK-SSDOTTSWSA-N	0	0	172.184	-1.240	10	30		AAEERN
C[C@@](O)(CO)CNC(=O)CC#N	308052850	572537706	/nfs/dbraw/zinc/53/77/06/572537706.db2.gz	STBMLMDUCDPBOK-ZETCQYMHSA-N	0	0	172.184	-1.240	10	30		AAEERN
O=C(C=N[O-])N/C=C/C(=O)NCO	308056012	572540041	/nfs/dbraw/zinc/54/00/41/572540041.db2.gz	OQLJPZKCADUMLP-SYXWNFKLSA-N	0	0	187.155	-1.858	10	30		AAEERN
CCON=C(C(=O)NC)C(=O)NC	238298374	572540447	/nfs/dbraw/zinc/54/04/47/572540447.db2.gz	PCEPJNUXBHRXCY-UHFFFAOYSA-N	0	0	187.199	-1.129	10	30		AAEERN
N#CC(=NOCCO)C(N)=O	307796016	572540944	/nfs/dbraw/zinc/54/09/44/572540944.db2.gz	KUTNBTOWYXXXHS-UHFFFAOYSA-N	0	0	157.129	-1.640	10	30		AAEERN
C#C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	307524539	572541662	/nfs/dbraw/zinc/54/16/62/572541662.db2.gz	CZNHMTJHTGBOTL-PZRMXXKTSA-N	0	0	174.152	-2.581	10	30		AAEERN
CCC(=O)N[C@H](C#N)C(N)=O	196832657	572542873	/nfs/dbraw/zinc/54/28/73/572542873.db2.gz	IXXQNRDDJFMYEZ-SCSAIBSYSA-N	0	0	155.157	-1.110	10	30		AAEERN
C#CC[C@@H]1NC(=O)N(CCO)C1=O	307579594	572543240	/nfs/dbraw/zinc/54/32/40/572543240.db2.gz	QAUPTILQGSGBCL-LURJTMIESA-N	0	0	182.179	-1.078	10	30		AAEERN
NN=C[C@H](O)CO	307796806	572544468	/nfs/dbraw/zinc/54/44/68/572544468.db2.gz	YDGNXAFVYUQOEM-VKHMYHEASA-N	0	0	104.109	-1.716	10	30		AAEERN
CCOC(=O)C(N)=NNC(N)=S	238300496	572544813	/nfs/dbraw/zinc/54/48/13/572544813.db2.gz	XBZZAXBOOGVSOP-UHFFFAOYSA-N	0	0	190.228	-1.345	10	30		AAEERN
C#C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	307524542	572545199	/nfs/dbraw/zinc/54/51/99/572545199.db2.gz	CZNHMTJHTGBOTL-VOQCIKJUSA-N	0	0	174.152	-2.581	10	30		AAEERN
COC[C@H](O)[C@H](O)[C@H](O)[C@@H](N)C=O	308060886	572550707	/nfs/dbraw/zinc/55/07/07/572550707.db2.gz	SDQXPJMIFBJUIS-YTLHQDLWSA-N	0	0	193.199	-2.758	10	30		AAEERN
CNOC(=O)CCNC(=O)NC	238309774	572548332	/nfs/dbraw/zinc/54/83/32/572548332.db2.gz	CMWXHNDDQOXLER-UHFFFAOYSA-N	0	0	175.188	-1.017	10	30		AAEERN
CN[C@@H](C#N)[C@H](O)[C@@H](O)[C@@H](O)CO	238313738	572549585	/nfs/dbraw/zinc/54/95/85/572549585.db2.gz	ATJLKHSDIMOCNH-AXMZGBSTSA-N	0	0	190.199	-2.827	10	30		AAEERN
C#C[C@@H]1O[C@H](O)C[C@@H](O)[C@@H]1O	307576963	572550930	/nfs/dbraw/zinc/55/09/30/572550930.db2.gz	KWXOOGIFRPTABK-BWBBJGPYSA-N	0	0	158.153	-1.551	10	30		AAEERN
CC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	238314517	572551204	/nfs/dbraw/zinc/55/12/04/572551204.db2.gz	ICRUBGXMNLFOTH-AXMZGBSTSA-N	0	0	178.184	-1.961	10	30		AAEERN
COC[C@H](O)[C@H](O)[C@@H](O)[C@H](N)C=O	308060884	572551605	/nfs/dbraw/zinc/55/16/05/572551605.db2.gz	SDQXPJMIFBJUIS-BWBBJGPYSA-N	0	0	193.199	-2.758	10	30		AAEERN
NN=C/N=N\C(N)=NN	307804852	572554866	/nfs/dbraw/zinc/55/48/66/572554866.db2.gz	DOHVUTPLBAHEJZ-VHARFBHJSA-N	0	0	129.127	-1.471	10	30		AAEERN
CN[C@H](C#N)[C@H](O)[C@@H](O)[C@@H](O)CO	238320299	572557336	/nfs/dbraw/zinc/55/73/36/572557336.db2.gz	ATJLKHSDIMOCNH-BWBBJGPYSA-N	0	0	190.199	-2.827	10	30		AAEERN
COC[C@@H](OC=O)[C@H](C=O)OC=O	238329407	572562648	/nfs/dbraw/zinc/56/26/48/572562648.db2.gz	XSQHJWOORLGFSS-NKWVEPMBSA-N	0	0	190.151	-1.085	10	30		AAEERN
CO[C@H](C=O)[C@@H]1OC[C@@H](OC)[C@@H]1O	238331251	572562745	/nfs/dbraw/zinc/56/27/45/572562745.db2.gz	DUZFWMLYPKAPFD-NGJRWZKOSA-N	0	0	190.195	-1.025	10	30		AAEERN
COC[C@H](C=O)O[C@@H](C=O)CO	238329495	572562883	/nfs/dbraw/zinc/56/28/83/572562883.db2.gz	ZZISHTOSADPNQV-BQBZGAKWSA-N	0	0	176.168	-1.223	10	30		AAEERN
COC[C@H](C=O)O[C@H](C=O)CO	238329467	572562957	/nfs/dbraw/zinc/56/29/57/572562957.db2.gz	ZZISHTOSADPNQV-RQJHMYQMSA-N	0	0	176.168	-1.223	10	30		AAEERN
COC[C@@H](OC=O)[C@@H](C=O)OC=O	238329420	572563339	/nfs/dbraw/zinc/56/33/39/572563339.db2.gz	XSQHJWOORLGFSS-RNFRBKRXSA-N	0	0	190.151	-1.085	10	30		AAEERN
CO[C@@H](C=O)[C@H]1OC[C@@H](OC)[C@@H]1O	238331472	572563849	/nfs/dbraw/zinc/56/38/49/572563849.db2.gz	DUZFWMLYPKAPFD-FKSUSPILSA-N	0	0	190.195	-1.025	10	30		AAEERN
C#C[C@@H]1O[C@H](C(=O)OC)[C@@H](O)[C@@H]1O	306150518	572564749	/nfs/dbraw/zinc/56/47/49/572564749.db2.gz	AJNGOVHTEXQCQR-VZFHVOOUSA-N	0	0	186.163	-1.718	10	30		AAEERN
O=C1NCCOC1=NO	307819522	572566726	/nfs/dbraw/zinc/56/67/26/572566726.db2.gz	XGGBXHATRSEUSC-UHFFFAOYSA-N	0	0	130.103	-1.080	10	30		AAEERN
C#CCN(C)C(=O)[C@@H]1CNC(=O)N1	306153063	572566149	/nfs/dbraw/zinc/56/61/49/572566149.db2.gz	IFSTURHHQVTXJB-LURJTMIESA-N	0	0	181.195	-1.241	10	30		AAEERN
C#CCON1C(=O)N[C@@H](CO)C1=O	306183546	572570053	/nfs/dbraw/zinc/57/00/53/572570053.db2.gz	ZLAVCXJTGFBWEC-YFKPBYRVSA-N	0	0	184.151	-1.536	10	30		AAEERN
CO[C@H]([C@H](C)O)[C@@H](O)[C@@H](O)C=O	238336009	572570488	/nfs/dbraw/zinc/57/04/88/572570488.db2.gz	GCCHQQYEUACPFL-ZTYPAOSTSA-N	0	0	178.184	-1.697	10	30		AAEERN
CC(=O)OC(C#N)=NOCC(N)=O	713302115	572571843	/nfs/dbraw/zinc/57/18/43/572571843.db2.gz	HHJCHKSSXPCJAE-UHFFFAOYSA-N	0	0	185.139	-1.112	10	30		AAEERN
CO[C@@H]([C@@H](O)C=O)[C@H](OC)[C@H](C)O	238336057	572571974	/nfs/dbraw/zinc/57/19/74/572571974.db2.gz	YDRYVFIXULKSEI-HSNKUXOKSA-N	0	0	192.211	-1.043	10	30		AAEERN
C#C[C@@](CO)(OC)[C@H](O)CO	307559414	572572021	/nfs/dbraw/zinc/57/20/21/572572021.db2.gz	QWJRZTBKUDWDRO-RQJHMYQMSA-N	0	0	160.169	-1.650	10	30		AAEERN
C#CC(=O)N1C[C@@H](O)[C@@H](CO)C1	306213670	572572609	/nfs/dbraw/zinc/57/26/09/572572609.db2.gz	LVPARBOYTCIXHZ-RNFRBKRXSA-N	0	0	169.180	-1.569	10	30		AAEERN
NO[C@H]([C@@H](O)C=O)[C@H](O)[C@H](O)CO	114552616	572574264	/nfs/dbraw/zinc/57/42/64/572574264.db2.gz	WIEKMHYDMUNKDG-JGWLITMVSA-N	0	0	195.171	-3.481	10	30		AAEERN
CC#CC(=O)N1C[C@@H](O)[C@H](CO)C1	306271709	572574645	/nfs/dbraw/zinc/57/46/45/572574645.db2.gz	UOMZEZBUOSRUPQ-JGVFFNPUSA-N	0	0	183.207	-1.179	10	30		AAEERN
C=C1[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O	307526252	572574782	/nfs/dbraw/zinc/57/47/82/572574782.db2.gz	HLKVTDNDMSAXAI-WCTZXXKLSA-N	0	0	187.195	-1.856	10	30		AAEERN
N#CCSCC(=O)NCC(N)=O	84736844	572575027	/nfs/dbraw/zinc/57/50/27/572575027.db2.gz	QKMNBCQYQVOOHE-UHFFFAOYSA-N	0	0	187.224	-1.155	10	30		AAEERN
C#CC[C@H]1NC(=O)N(CCO)C1=O	307579595	572575754	/nfs/dbraw/zinc/57/57/54/572575754.db2.gz	QAUPTILQGSGBCL-ZCFIWIBFSA-N	0	0	182.179	-1.078	10	30		AAEERN
C#CCS(=O)(=O)N1CC(CO)C1	307519587	572576122	/nfs/dbraw/zinc/57/61/22/572576122.db2.gz	NOWHIJDPWBGZKZ-UHFFFAOYSA-N	0	0	189.236	-1.127	10	30		AAEERN
C#CC(=O)N1CCC(O)(C(N)=O)CC1	307584818	572576593	/nfs/dbraw/zinc/57/65/93/572576593.db2.gz	JVUJIIGPUYQFCY-UHFFFAOYSA-N	0	0	196.206	-1.542	10	30		AAEERN
COC(C#C[C@@H](O)[C@H](O)CO)OC	238343245	572576705	/nfs/dbraw/zinc/57/67/05/572576705.db2.gz	KNXDYXBNFDXMHV-RNFRBKRXSA-N	0	0	190.195	-1.677	10	30		AAEERN
C#C[C@@H]1O[C@H](CO)[C@H](C#C)[C@H](O)[C@@H]1O	306286150	572576895	/nfs/dbraw/zinc/57/68/95/572576895.db2.gz	KGWCVFUVHYJZAZ-GENCIFFESA-N	0	0	196.202	-1.650	10	30		AAEERN
COC(C#C[C@H](O)[C@@H](O)CO)OC	238343280	572577053	/nfs/dbraw/zinc/57/70/53/572577053.db2.gz	KNXDYXBNFDXMHV-BQBZGAKWSA-N	0	0	190.195	-1.677	10	30		AAEERN
COC(=O)CN(C)CC(N)=NO	308068865	572577064	/nfs/dbraw/zinc/57/70/64/572577064.db2.gz	AGQMUPKRBPFYBC-UHFFFAOYSA-N	0	0	175.188	-1.162	10	30		AAEERN
COC(C#C[C@@H](O)[C@@H](O)CO)OC	238343213	572577092	/nfs/dbraw/zinc/57/70/92/572577092.db2.gz	KNXDYXBNFDXMHV-RQJHMYQMSA-N	0	0	190.195	-1.677	10	30		AAEERN
COC(C#C[C@H](O)[C@H](O)CO)OC	238343312	572577244	/nfs/dbraw/zinc/57/72/44/572577244.db2.gz	KNXDYXBNFDXMHV-NKWVEPMBSA-N	0	0	190.195	-1.677	10	30		AAEERN
COC(=O)C[C@@H](O)[C@H](O)[C@@H](O)C=O	238340433	572577372	/nfs/dbraw/zinc/57/73/72/572577372.db2.gz	WPYIIOBBHVHZHY-ZDLURKLDSA-N	0	0	192.167	-2.169	10	30		AAEERN
C=C1[C@H](O)[C@H](CO)O[C@@H](O)[C@H]1O	306273662	572577896	/nfs/dbraw/zinc/57/78/96/572577896.db2.gz	ZZGPOUNZJXAGLM-ZTYPAOSTSA-N	0	0	176.168	-2.026	10	30		AAEERN
CC#CC(=O)N1CC[C@](O)(CO)C1	306216337	572578402	/nfs/dbraw/zinc/57/84/02/572578402.db2.gz	KXOOMMGZSXMQID-SECBINFHSA-N	0	0	183.207	-1.035	10	30		AAEERN
C#CCNS(=O)(=O)C1COC1	306274326	572579504	/nfs/dbraw/zinc/57/95/04/572579504.db2.gz	BNTHGWNHZNBCEV-UHFFFAOYSA-N	0	0	175.209	-1.062	10	30		AAEERN
C#C[C@]1(O)CCN(C(=O)[C@H](C)O)C1	306270016	572581914	/nfs/dbraw/zinc/58/19/14/572581914.db2.gz	TXNCMFQFWBBSSR-CBAPKCEASA-N	0	0	183.207	-1.036	10	30		AAEERN
C=C([C@H](O)CO)[C@H](O)CO	306294047	572583180	/nfs/dbraw/zinc/58/31/80/572583180.db2.gz	VUIFTVILCOSWNG-PHDIDXHHSA-N	0	0	148.158	-1.751	10	30		AAEERN
O=CC(=O)/C=C\[C@@H](O)CO	114770454	572583599	/nfs/dbraw/zinc/58/35/99/572583599.db2.gz	YSSNFXZGTOLNNX-KERABAKMSA-N	0	0	144.126	-1.336	10	30		AAEERN
CN[C@H](C=O)[C@@H](O)[C@@H](O)CO	238347614	572584556	/nfs/dbraw/zinc/58/45/56/572584556.db2.gz	UHAQSRZNMWCUAB-NGJCXOISSA-N	0	0	163.173	-2.513	10	30		AAEERN
C#CCN1C(=O)C[C@H](O)C1=O	307517032	572584605	/nfs/dbraw/zinc/58/46/05/572584605.db2.gz	ILTHHIQLMWTGNE-YFKPBYRVSA-N	0	0	153.137	-1.261	10	30		AAEERN
CC#CC(=O)N1C[C@@H](CO)[C@@H](O)C1	306271711	572584947	/nfs/dbraw/zinc/58/49/47/572584947.db2.gz	UOMZEZBUOSRUPQ-YUMQZZPRSA-N	0	0	183.207	-1.179	10	30		AAEERN
CN[C@H](C=O)[C@H](O)[C@@H](O)CO	238347646	572585166	/nfs/dbraw/zinc/58/51/66/572585166.db2.gz	UHAQSRZNMWCUAB-SRQIZXRXSA-N	0	0	163.173	-2.513	10	30		AAEERN
CC#CC(=O)N1CC[C@@](O)(CO)C1	306216338	572585229	/nfs/dbraw/zinc/58/52/29/572585229.db2.gz	KXOOMMGZSXMQID-VIFPVBQESA-N	0	0	183.207	-1.035	10	30		AAEERN
C=CCNCc1nnc(N)n1N	87588220	572586619	/nfs/dbraw/zinc/58/66/19/572586619.db2.gz	SINSOFPORZNBPN-UHFFFAOYSA-N	0	0	168.204	-1.150	10	30		AAEERN
N#CCNC(=O)CSCC(N)=O	308068447	572587106	/nfs/dbraw/zinc/58/71/06/572587106.db2.gz	ABCJRGWKJVFOJW-UHFFFAOYSA-N	0	0	187.224	-1.155	10	30		AAEERN
CC=NN[C@H]1NNCC(=O)N1	255965905	572587220	/nfs/dbraw/zinc/58/72/20/572587220.db2.gz	BXIGEYBWENAXOM-YFKPBYRVSA-N	0	0	157.177	-1.911	10	30		AAEERN
C#C[C@@H]1O[C@H](O)C[C@H](O)[C@@H]1O	307576962	572587537	/nfs/dbraw/zinc/58/75/37/572587537.db2.gz	KWXOOGIFRPTABK-AXMZGBSTSA-N	0	0	158.153	-1.551	10	30		AAEERN
C=C[C@@]12CO[C@@H](O1)[C@H](O)[C@@H](O)[C@@H]2O	306238919	572588376	/nfs/dbraw/zinc/58/83/76/572588376.db2.gz	RNSUUMSBLCTKHZ-HEIBUPTGSA-N	0	0	188.179	-1.620	10	30		AAEERN
CC(=NNC1=[NH+]CCN1)C(=O)[O-]	255964749	572588382	/nfs/dbraw/zinc/58/83/82/572588382.db2.gz	BLHCQFUDHBUSOM-UHFFFAOYSA-N	0	0	170.172	-1.004	10	30		AAEERN
C#CCONC(=O)[C@H]1CNC(=O)C1	306241785	572588745	/nfs/dbraw/zinc/58/87/45/572588745.db2.gz	MWPPUFRONOTQLW-ZCFIWIBFSA-N	0	0	182.179	-1.197	10	30		AAEERN
C#CCNC(=O)CNS(C)(=O)=O	308068265	572588778	/nfs/dbraw/zinc/58/87/78/572588778.db2.gz	ZTYCEQBOWKQCKN-UHFFFAOYSA-N	0	0	190.224	-1.715	10	30		AAEERN
C#CC(=O)N1CCC(O)(CO)CC1	306270130	572591064	/nfs/dbraw/zinc/59/10/64/572591064.db2.gz	OFOWNEJTYSORBO-UHFFFAOYSA-N	0	0	183.207	-1.035	10	30		AAEERN
CC=NN[C@@H]1NNCC(=O)N1	255965904	572589444	/nfs/dbraw/zinc/58/94/44/572589444.db2.gz	BXIGEYBWENAXOM-RXMQYKEDSA-N	0	0	157.177	-1.911	10	30		AAEERN
NN=C1N=c2cncnc2=N1	255963117	572589567	/nfs/dbraw/zinc/58/95/67/572589567.db2.gz	ASWWAMYRYNLMTA-UHFFFAOYSA-N	0	0	148.129	-2.041	10	30		AAEERN
C=C([C@H](O)CO)[C@@H](O)CO	306294045	572590032	/nfs/dbraw/zinc/59/00/32/572590032.db2.gz	VUIFTVILCOSWNG-OLQVQODUSA-N	0	0	148.158	-1.751	10	30		AAEERN
C#CC(=O)N1C[C@H](O)[C@@H](CO)C1	306213672	572590157	/nfs/dbraw/zinc/59/01/57/572590157.db2.gz	LVPARBOYTCIXHZ-RQJHMYQMSA-N	0	0	169.180	-1.569	10	30		AAEERN
C[C@H](C=O)N(C)S(N)(=O)=O	714512065	572590337	/nfs/dbraw/zinc/59/03/37/572590337.db2.gz	SAIIAEFFDUOBBR-SCSAIBSYSA-N	0	0	166.202	-1.291	10	30		AAEERN
C=C1[C@H](O)[C@H](O)O[C@H](CO)[C@@H]1O	306273661	572590314	/nfs/dbraw/zinc/59/03/14/572590314.db2.gz	ZZGPOUNZJXAGLM-MVIOUDGNSA-N	0	0	176.168	-2.026	10	30		AAEERN
C#C[C@@]1(O)CCN(C(=O)[C@@H](C)O)C1	306270018	572590930	/nfs/dbraw/zinc/59/09/30/572590930.db2.gz	TXNCMFQFWBBSSR-VXNVDRBHSA-N	0	0	183.207	-1.036	10	30		AAEERN
C=C([C@@H](O)CO)[C@@H](O)CO	306294049	572592362	/nfs/dbraw/zinc/59/23/62/572592362.db2.gz	VUIFTVILCOSWNG-WDSKDSINSA-N	0	0	148.158	-1.751	10	30		AAEERN
C#CCOC(=O)N1C[C@H](O)[C@H](O)C1	306265309	572592989	/nfs/dbraw/zinc/59/29/89/572592989.db2.gz	FBSVCLVQHOPTES-KNVOCYPGSA-N	0	0	185.179	-1.206	10	30		AAEERN
C[C@@H](C=O)N(C)S(N)(=O)=O	714512050	572594131	/nfs/dbraw/zinc/59/41/31/572594131.db2.gz	SAIIAEFFDUOBBR-BYPYZUCNSA-N	0	0	166.202	-1.291	10	30		AAEERN
N#CCN1C(=O)NC2(COC2)C1=O	74302842	572596514	/nfs/dbraw/zinc/59/65/14/572596514.db2.gz	VOABWERRXMPMPI-UHFFFAOYSA-N	0	0	181.151	-1.169	10	30		AAEERN
C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	114976629	572596961	/nfs/dbraw/zinc/59/69/61/572596961.db2.gz	NUYNQYILQHTROB-IECVIRLLSA-N	0	0	194.183	-2.990	10	30		AAEERN
C#C[C@]1(O)CCN(C(=O)[C@@H](C)O)C1	306270015	572597030	/nfs/dbraw/zinc/59/70/30/572597030.db2.gz	TXNCMFQFWBBSSR-APPZFPTMSA-N	0	0	183.207	-1.036	10	30		AAEERN
CC#CC(=O)N1C[C@H](O)[C@@H](CO)C1	306271710	572597243	/nfs/dbraw/zinc/59/72/43/572597243.db2.gz	UOMZEZBUOSRUPQ-SFYZADRCSA-N	0	0	183.207	-1.179	10	30		AAEERN
CN(C/C(N)=N/O)C(=O)c1cn[nH]n1	87601866	572599252	/nfs/dbraw/zinc/59/92/52/572599252.db2.gz	HVTCWCWAXKKBPW-UHFFFAOYSA-N	0	0	198.186	-1.377	10	30		AAEERN
NC(CCNC(=O)c1cn[nH]n1)=NO	87601874	572597797	/nfs/dbraw/zinc/59/77/97/572597797.db2.gz	RXSUXVPXGIIGOK-UHFFFAOYSA-N	0	0	198.186	-1.329	10	30		AAEERN
CC#CC(=O)NC[C@@H](O)C(=O)OC	234565503	572597908	/nfs/dbraw/zinc/59/79/08/572597908.db2.gz	RKSHACXYVBJQRC-ZCFIWIBFSA-N	0	0	185.179	-1.340	10	30		AAEERN
COCCNC(=NN)c1cn[nH]n1	87601945	572598491	/nfs/dbraw/zinc/59/84/91/572598491.db2.gz	JHNDZVZGFDEDBQ-UHFFFAOYSA-N	0	0	184.203	-1.339	10	30		AAEERN
C=C[C@](O)(CO)[C@@H]1C[C@H](O)[C@@H](O)O1	306362394	572598758	/nfs/dbraw/zinc/59/87/58/572598758.db2.gz	SNDQFJSEHXRMSN-XAMCCFCMSA-N	0	0	190.195	-1.636	10	30		AAEERN
C#CCCS(=O)(=O)C[C@@H](O)CO	308071293	572599644	/nfs/dbraw/zinc/59/96/44/572599644.db2.gz	BYUHSTBHFYZTNA-ZETCQYMHSA-N	0	0	192.236	-1.222	10	30		AAEERN
C#C[C@@H]1O[C@H](OC)[C@@H](O)[C@H]1O	306361190	572600610	/nfs/dbraw/zinc/60/06/10/572600610.db2.gz	ONNJOAMHMLOAQJ-AXMZGBSTSA-N	0	0	158.153	-1.287	10	30		AAEERN
C#C[C@@H]1O[C@H](OC)[C@H](O)[C@H]1O	306361191	572605202	/nfs/dbraw/zinc/60/52/02/572605202.db2.gz	ONNJOAMHMLOAQJ-YTLHQDLWSA-N	0	0	158.153	-1.287	10	30		AAEERN
C#CCCS(=O)(=O)C[C@H](O)CO	308071292	572602347	/nfs/dbraw/zinc/60/23/47/572602347.db2.gz	BYUHSTBHFYZTNA-SSDOTTSWSA-N	0	0	192.236	-1.222	10	30		AAEERN
N#CCCNC(=S)NCC(N)=O	308071266	572602446	/nfs/dbraw/zinc/60/24/46/572602446.db2.gz	BVYJZRZNTOUONH-UHFFFAOYSA-N	0	0	186.240	-1.151	10	30		AAEERN
C#CCC(=O)NC[C@@H](O)C(=O)OC	234565951	572602863	/nfs/dbraw/zinc/60/28/63/572602863.db2.gz	WQGZBKMKYWPXDI-ZCFIWIBFSA-N	0	0	185.179	-1.340	10	30		AAEERN
C#CCO[N-]C(=O)[C@H]1COCC[NH2+]1	306369616	572603093	/nfs/dbraw/zinc/60/30/93/572603093.db2.gz	FRGBKGFBGDKQNG-SSDOTTSWSA-N	0	0	184.195	-1.344	10	30		AAEERN
O=C(CO)[C@H](O)[C@H](O)[C@@H](O)CS	308072201	572603422	/nfs/dbraw/zinc/60/34/22/572603422.db2.gz	CBBPSPHOJDWQMH-HCWXCVPCSA-N	0	0	196.224	-2.440	10	30		AAEERN
C#CC1=C[C@H](O)[C@H](O)[C@@H](CO)O1	306329892	572603605	/nfs/dbraw/zinc/60/36/05/572603605.db2.gz	BWDIHPAJICEUJA-RNJXMRFFSA-N	0	0	170.164	-1.384	10	30		AAEERN
O=C(CO)[C@H](O)[C@@H](O)[C@H](O)CS	308072203	572605273	/nfs/dbraw/zinc/60/52/73/572605273.db2.gz	CBBPSPHOJDWQMH-SRQIZXRXSA-N	0	0	196.224	-2.440	10	30		AAEERN
C#CC(=O)NN1CC(=O)N(C)C1=O	306318836	572605290	/nfs/dbraw/zinc/60/52/90/572605290.db2.gz	IDPGYYNXCBZPFO-UHFFFAOYSA-N	0	0	181.151	-1.455	10	30		AAEERN
C#CCCNC(=O)[C@@H]1CNC(=O)N1	306344112	572605464	/nfs/dbraw/zinc/60/54/64/572605464.db2.gz	NXWSQBHJFNBIRK-LURJTMIESA-N	0	0	181.195	-1.193	10	30		AAEERN
O=C(CO)[C@H](O)[C@H](O)[C@H](O)CS	308072202	572606103	/nfs/dbraw/zinc/60/61/03/572606103.db2.gz	CBBPSPHOJDWQMH-NGJCXOISSA-N	0	0	196.224	-2.440	10	30		AAEERN
C#CCN1CCN(CCO)C(=O)C1	306338572	572607377	/nfs/dbraw/zinc/60/73/77/572607377.db2.gz	IQOUZHVKIIOWAW-UHFFFAOYSA-N	0	0	182.223	-1.244	10	30		AAEERN
O=C1CC(CO)[C@@H](O)C(=O)[C@@H]1O	140785215	572607448	/nfs/dbraw/zinc/60/74/48/572607448.db2.gz	WQMTVIWUDHFWNR-QYNIQEEDSA-N	0	0	174.152	-2.430	10	30		AAEERN
C[C@H](NC(=O)CCC=O)C(N)=O	308073645	572608091	/nfs/dbraw/zinc/60/80/91/572608091.db2.gz	BWCXACODOPPKFY-YFKPBYRVSA-N	0	0	172.184	-1.045	10	30		AAEERN
NC(N)(C=O)[C@H](O)[C@@H](O)[C@H](O)CO	308076843	572608118	/nfs/dbraw/zinc/60/81/18/572608118.db2.gz	NGLYNYCTILIOBK-MROZADKFSA-N	0	0	194.187	-4.126	10	30		AAEERN
C#CCN1C(=O)C[C@@H](O)C1=O	307517030	572608285	/nfs/dbraw/zinc/60/82/85/572608285.db2.gz	ILTHHIQLMWTGNE-RXMQYKEDSA-N	0	0	153.137	-1.261	10	30		AAEERN
C#CC(=O)NCCc1nnnn1C	306360644	572608483	/nfs/dbraw/zinc/60/84/83/572608483.db2.gz	BMRPAJZZJAPOSF-UHFFFAOYSA-N	0	0	179.183	-1.498	10	30		AAEERN
C#CC1=C[C@H](O)[C@H](O)[C@H](CO)O1	306329887	572608747	/nfs/dbraw/zinc/60/87/47/572608747.db2.gz	BWDIHPAJICEUJA-FXQIFTODSA-N	0	0	170.164	-1.384	10	30		AAEERN
N#CCNC(=O)CCNC(N)=O	308073005	572610312	/nfs/dbraw/zinc/61/03/12/572610312.db2.gz	CVRFTLKFQZCAHD-UHFFFAOYSA-N	0	0	170.172	-1.315	10	30		AAEERN
N/C(=N/O)c1ccnnc1OCCO	87615094	572608993	/nfs/dbraw/zinc/60/89/93/572608993.db2.gz	HUOAEOHLALNHLL-UHFFFAOYSA-N	0	0	198.182	-1.058	10	30		AAEERN
NC(N)(C=O)[C@H](O)[C@H](O)[C@H](O)CO	308076844	572609133	/nfs/dbraw/zinc/60/91/33/572609133.db2.gz	NGLYNYCTILIOBK-UOWFLXDJSA-N	0	0	194.187	-4.126	10	30		AAEERN
N#CCNC(=O)CNC(=O)CO	308076874	572610222	/nfs/dbraw/zinc/61/02/22/572610222.db2.gz	FYJPSEPEZVFSEF-UHFFFAOYSA-N	0	0	171.156	-2.265	10	30		AAEERN
C[C@](O)(C=O)[C@H](O)[C@H](O)[C@@H](O)C=O	308075168	572612857	/nfs/dbraw/zinc/61/28/57/572612857.db2.gz	MJHBADCLTOVKAT-WNJXEPBRSA-N	0	0	192.167	-2.782	10	30		AAEERN
NOCC(=O)NO	606241771	572613606	/nfs/dbraw/zinc/61/36/06/572613606.db2.gz	NRVCDNIFPLSZKD-UHFFFAOYSA-N	0	0	106.081	-1.618	10	30		AAEERN
C[C@](O)(C=O)[C@H](O)[C@H](O)[C@H](O)C=O	308075166	572613872	/nfs/dbraw/zinc/61/38/72/572613872.db2.gz	MJHBADCLTOVKAT-GBNDHIKLSA-N	0	0	192.167	-2.782	10	30		AAEERN
Cn1cnc(CNC/C(N)=N/O)n1	236087831	572614436	/nfs/dbraw/zinc/61/44/36/572614436.db2.gz	AWRBHCJRFOTACU-UHFFFAOYSA-N	0	0	184.203	-1.349	10	30		AAEERN
C[C@](O)(C=O)[C@H](O)[C@@H](O)[C@H](O)C=O	308075167	572614958	/nfs/dbraw/zinc/61/49/58/572614958.db2.gz	MJHBADCLTOVKAT-UCROKIRRSA-N	0	0	192.167	-2.782	10	30		AAEERN
C[C@H](ON)C(=O)NO	606242200	572615231	/nfs/dbraw/zinc/61/52/31/572615231.db2.gz	QGESWHIEMDWSAA-REOHCLBHSA-N	0	0	120.108	-1.229	10	30		AAEERN
Cn1nnc(C(=O)NO)n1	606243195	572615333	/nfs/dbraw/zinc/61/53/33/572615333.db2.gz	IBWGDHIIKJYDNR-UHFFFAOYSA-N	0	0	143.106	-1.671	10	30		AAEERN
C#CC1=C[C@H](O)[C@@H](O)[C@H](CO)O1	306329883	572615373	/nfs/dbraw/zinc/61/53/73/572615373.db2.gz	BWDIHPAJICEUJA-BIIVOSGPSA-N	0	0	170.164	-1.384	10	30		AAEERN
O=C(Cn1cccnc1=O)NO	606250439	572615782	/nfs/dbraw/zinc/61/57/82/572615782.db2.gz	QIPJOLBSAYPWGW-UHFFFAOYSA-N	0	0	169.140	-1.251	10	30		AAEERN
O=C(Cn1ccnn1)NO	606245014	572615898	/nfs/dbraw/zinc/61/58/98/572615898.db2.gz	RAEMOYDQKTUZRA-UHFFFAOYSA-N	0	0	142.118	-1.217	10	30		AAEERN
C[C@@H](ON)C(=O)NO	606242204	572616056	/nfs/dbraw/zinc/61/60/56/572616056.db2.gz	QGESWHIEMDWSAA-UWTATZPHSA-N	0	0	120.108	-1.229	10	30		AAEERN
C#C[C@H](O)[C@H](O)[C@@H](O)C(=C)CO	308075677	572617523	/nfs/dbraw/zinc/61/75/23/572617523.db2.gz	DFKSUTYATUFNCI-FXQIFTODSA-N	0	0	172.180	-1.749	10	30		AAEERN
C=C[C@](O)(CO)[C@@H]1C[C@@H](O)[C@H](O)O1	306362391	572616458	/nfs/dbraw/zinc/61/64/58/572616458.db2.gz	SNDQFJSEHXRMSN-CWKFCGSDSA-N	0	0	190.195	-1.636	10	30		AAEERN
C#COC[C@@H](O)[C@@H](O)[C@H](O)C=O	115299650	572616516	/nfs/dbraw/zinc/61/65/16/572616516.db2.gz	VNCVEFLQWQXXPD-QYNIQEEDSA-N	0	0	174.152	-2.125	10	30		AAEERN
C=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=C	308075908	572616828	/nfs/dbraw/zinc/61/68/28/572616828.db2.gz	DKAGXXUOABTBJG-XAMCCFCMSA-N	0	0	174.196	-1.198	10	30		AAEERN
CC#CC(=O)N[C@H](CO)[C@@H](C)O	307589104	572616975	/nfs/dbraw/zinc/61/69/75/572616975.db2.gz	ZKLKMVLLHFRZMS-RNFRBKRXSA-N	0	0	171.196	-1.132	10	30		AAEERN
CO[C@@H]1OCC(=NO)[C@@H](O)[C@@H]1O	308075829	572617596	/nfs/dbraw/zinc/61/75/96/572617596.db2.gz	DGDOEAUSVAYINZ-NGJCXOISSA-N	0	0	177.156	-1.459	10	30		AAEERN
C=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=C	308075907	572617379	/nfs/dbraw/zinc/61/73/79/572617379.db2.gz	DKAGXXUOABTBJG-DKXJUACHSA-N	0	0	174.196	-1.198	10	30		AAEERN
C#CCON1C(=O)COCC1=O	306395179	572617638	/nfs/dbraw/zinc/61/76/38/572617638.db2.gz	GGTKCVUTHUWIEI-UHFFFAOYSA-N	0	0	169.136	-1.063	10	30		AAEERN
C=C[C@@H](O)[C@H](O)CNO	306399234	572617670	/nfs/dbraw/zinc/61/76/70/572617670.db2.gz	FSUDJTXFQDOJIF-RFZPGFLSSA-N	0	0	133.147	-1.127	10	30		AAEERN
C#C[C@H](O)[C@H](O)[C@H](O)C(=C)CO	308075685	572617693	/nfs/dbraw/zinc/61/76/93/572617693.db2.gz	DFKSUTYATUFNCI-RNJXMRFFSA-N	0	0	172.180	-1.749	10	30		AAEERN
CO[C@@H]1OCC(=NO)[C@@H](O)[C@H]1O	308075825	572617988	/nfs/dbraw/zinc/61/79/88/572617988.db2.gz	DGDOEAUSVAYINZ-HSUXUTPPSA-N	0	0	177.156	-1.459	10	30		AAEERN
C=C[C@H](O)[C@@H](O)CNO	306399238	572620656	/nfs/dbraw/zinc/62/06/56/572620656.db2.gz	FSUDJTXFQDOJIF-WHFBIAKZSA-N	0	0	133.147	-1.127	10	30		AAEERN
CO[C@@H]1OCC(=NO)[C@H](O)[C@H]1O	308075827	572618189	/nfs/dbraw/zinc/61/81/89/572618189.db2.gz	DGDOEAUSVAYINZ-KVQBGUIXSA-N	0	0	177.156	-1.459	10	30		AAEERN
CO[C@@H]1OCC(=NO)[C@H](O)[C@@H]1O	308075823	572618223	/nfs/dbraw/zinc/61/82/23/572618223.db2.gz	DGDOEAUSVAYINZ-HCWXCVPCSA-N	0	0	177.156	-1.459	10	30		AAEERN
Cn1cc(C(=O)NO)n(C)c1=O	606251454	572618731	/nfs/dbraw/zinc/61/87/31/572618731.db2.gz	DPMTYIQARDNXCW-UHFFFAOYSA-N	0	0	171.156	-1.157	10	30		AAEERN
C#CCO[N-]C(=O)[C@@H]1COCC[NH2+]1	306369617	572619039	/nfs/dbraw/zinc/61/90/39/572619039.db2.gz	FRGBKGFBGDKQNG-ZETCQYMHSA-N	0	0	184.195	-1.344	10	30		AAEERN
C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O	255990947	572621346	/nfs/dbraw/zinc/62/13/46/572621346.db2.gz	NUYNQYILQHTROB-REQIZBSHSA-N	0	0	194.183	-2.990	10	30		AAEERN
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	255990949	572621606	/nfs/dbraw/zinc/62/16/06/572621606.db2.gz	NUYNQYILQHTROB-ZVPSTABDSA-N	0	0	194.183	-2.990	10	30		AAEERN
C#CCNC(=O)[C@@H](O)COC	307696429	572621612	/nfs/dbraw/zinc/62/16/12/572621612.db2.gz	DIFVEQGREGFCOA-LURJTMIESA-N	0	0	157.169	-1.257	10	30		AAEERN
C#CCO[N-]C(=O)[C@@H]1C[NH2+]CCO1	306381048	572621722	/nfs/dbraw/zinc/62/17/22/572621722.db2.gz	KLAIQJJBFIOCHJ-ZETCQYMHSA-N	0	0	184.195	-1.344	10	30		AAEERN
C=C[C@H](O)[C@H](O)CNO	306399232	572622386	/nfs/dbraw/zinc/62/23/86/572622386.db2.gz	FSUDJTXFQDOJIF-CRCLSJGQSA-N	0	0	133.147	-1.127	10	30		AAEERN
C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	255990948	572622577	/nfs/dbraw/zinc/62/25/77/572622577.db2.gz	NUYNQYILQHTROB-RRNSMKEASA-N	0	0	194.183	-2.990	10	30		AAEERN
NC(=O)/C=C\C(=O)C(=O)/C=C\C(N)=O	115479604	572623317	/nfs/dbraw/zinc/62/33/17/572623317.db2.gz	JZVFUFIUYDKBSA-CCAGOZQPSA-N	0	0	196.162	-1.792	10	30		AAEERN
CC#CC(=O)NCCn1ncnn1	306316931	572624351	/nfs/dbraw/zinc/62/43/51/572624351.db2.gz	HMUQQEONEXFISC-UHFFFAOYSA-N	0	0	179.183	-1.187	10	30		AAEERN
COC(=O)[C@@H](N)CCC(=O)NO	238362338	572624654	/nfs/dbraw/zinc/62/46/54/572624654.db2.gz	UPLHSCGRQPSUHI-BYPYZUCNSA-N	0	0	176.172	-1.228	10	30		AAEERN
NC(=O)/C=C/C(=O)C(=O)/C=C/C(N)=O	115479611	572625252	/nfs/dbraw/zinc/62/52/52/572625252.db2.gz	JZVFUFIUYDKBSA-ZPUQHVIOSA-N	0	0	196.162	-1.792	10	30		AAEERN
C=CCNC(=O)NOCC(N)=O	308077447	572625724	/nfs/dbraw/zinc/62/57/24/572625724.db2.gz	GKIZOLFRYWZJDU-UHFFFAOYSA-N	0	0	173.172	-1.112	10	30		AAEERN
C#C[C@H](O)[C@@H]1O[C@H](OC)[C@@H](O)[C@H]1O	306476792	572626016	/nfs/dbraw/zinc/62/60/16/572626016.db2.gz	JZALPVKOZUFVNX-BJNUKLAGSA-N	0	0	188.179	-1.926	10	30		AAEERN
C#C[C@@H]1O[C@@H](CO)[C@H]1CO	306432332	572627205	/nfs/dbraw/zinc/62/72/05/572627205.db2.gz	SLJJWZZPHHLXKK-ACZMJKKPSA-N	0	0	142.154	-1.012	10	30		AAEERN
C=CC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	115720925	572627527	/nfs/dbraw/zinc/62/75/27/572627527.db2.gz	ZMFLKZINFYQUJM-NGJRWZKOSA-N	0	0	192.211	-2.002	10	30		AAEERN
C=C1O[C@H](OC)[C@H](O)[C@@H](O)[C@@H]1O	306450975	572627786	/nfs/dbraw/zinc/62/77/86/572627786.db2.gz	RMBYUEIYCAYMIM-UCROKIRRSA-N	0	0	176.168	-1.415	10	30		AAEERN
C#CC[C@H](O)[C@H](O)[C@@H](O)CO	307660252	572628518	/nfs/dbraw/zinc/62/85/18/572628518.db2.gz	TVVZIZVCIRZGHP-ACZMJKKPSA-N	0	0	160.169	-1.915	10	30		AAEERN
C#CC[C@H](O)[C@@H](O)[C@@H](O)CO	307660257	572630036	/nfs/dbraw/zinc/63/00/36/572630036.db2.gz	TVVZIZVCIRZGHP-LYFYHCNISA-N	0	0	160.169	-1.915	10	30		AAEERN
O=C([O-])C=NNC1=[NH+]CCN1	255999819	572629576	/nfs/dbraw/zinc/62/95/76/572629576.db2.gz	RPKRHPJQAAKFDZ-UHFFFAOYSA-N	0	0	156.145	-1.394	10	30		AAEERN
C[C@@H](S)C(=O)NC(CO)CO	235269578	572630590	/nfs/dbraw/zinc/63/05/90/572630590.db2.gz	RFQLVFRWIBKXDM-SCSAIBSYSA-N	0	0	179.241	-1.226	10	30		AAEERN
C[C@@]([NH3+])(C(=O)[O-])C(=O)NO	604971862	572631709	/nfs/dbraw/zinc/63/17/09/572631709.db2.gz	TWSZBMWQULUGEZ-BYPYZUCNSA-N	0	0	148.118	-1.706	10	30		AAEERN
C#CCON[C@@H]1COC[C@@H]1O	306414187	572631788	/nfs/dbraw/zinc/63/17/88/572631788.db2.gz	NTJBGSPJUZXNFD-RQJHMYQMSA-N	0	0	157.169	-1.100	10	30		AAEERN
C#CCON[C@@H]1COC[C@H]1O	306414186	572631821	/nfs/dbraw/zinc/63/18/21/572631821.db2.gz	NTJBGSPJUZXNFD-RNFRBKRXSA-N	0	0	157.169	-1.100	10	30		AAEERN
C[C@]([NH3+])(C(=O)[O-])C(=O)NO	604971863	572632001	/nfs/dbraw/zinc/63/20/01/572632001.db2.gz	TWSZBMWQULUGEZ-SCSAIBSYSA-N	0	0	148.118	-1.706	10	30		AAEERN
N#CCNC(=O)CN1CC(=O)NC1=O	70064648	572632311	/nfs/dbraw/zinc/63/23/11/572632311.db2.gz	SEDXTMQDCQONQP-UHFFFAOYSA-N	0	0	196.166	-1.822	10	30		AAEERN
C#CCONC[C@H](O)CO	306426609	572632849	/nfs/dbraw/zinc/63/28/49/572632849.db2.gz	AJFRHFVXGOYOHN-LURJTMIESA-N	0	0	145.158	-1.506	10	30		AAEERN
COC(=O)C[C@H](O)[C@H](O)[C@@H](O)C=O	238368346	572633548	/nfs/dbraw/zinc/63/35/48/572633548.db2.gz	WPYIIOBBHVHZHY-VPLCAKHXSA-N	0	0	192.167	-2.169	10	30		AAEERN
C=C[C@H]1NS(=O)(=O)N[C@H]1CCO	306445414	572633678	/nfs/dbraw/zinc/63/36/78/572633678.db2.gz	QNKGGMCHYNPQGL-RITPCOANSA-N	0	0	192.240	-1.270	10	30		AAEERN
C#CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	306418766	572634487	/nfs/dbraw/zinc/63/44/87/572634487.db2.gz	UNCXYCDSAKLXSI-WCTZXXKLSA-N	0	0	188.179	-1.925	10	30		AAEERN
C#CCO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	307654909	572634967	/nfs/dbraw/zinc/63/49/67/572634967.db2.gz	WJQCZNVPQVCGCQ-RULNZFCNSA-N	0	0	188.179	-1.925	10	30		AAEERN
C=C[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@@H]1O	307679724	572635648	/nfs/dbraw/zinc/63/56/48/572635648.db2.gz	NBZOJTKGDHDQAS-CXNFULCWSA-N	0	0	176.168	-2.028	10	30		AAEERN
N#CCNC(=O)CNS(N)(=O)=O	308081215	572635721	/nfs/dbraw/zinc/63/57/21/572635721.db2.gz	JBXZCZFUSIJXNO-UHFFFAOYSA-N	0	0	192.200	-2.581	10	30		AAEERN
CNC(=O)C(=NO)N1CCOCC1	308081428	572636794	/nfs/dbraw/zinc/63/67/94/572636794.db2.gz	OMTBROZLCZFZLE-UHFFFAOYSA-N	0	0	187.199	-1.148	10	30		AAEERN
C#C[C@H](O)[C@H](O)COC=O	306418902	572636839	/nfs/dbraw/zinc/63/68/39/572636839.db2.gz	VWJGTKDDHMEHSG-NTSWFWBYSA-N	0	0	144.126	-1.486	10	30		AAEERN
CS(=O)(=O)NCC/C(N)=N/O	54155957	572637165	/nfs/dbraw/zinc/63/71/65/572637165.db2.gz	WXVLQYIBCHOMFT-UHFFFAOYSA-N	0	0	181.217	-1.328	10	30		AAEERN
C#C[C@@H](O)[C@H](CO)OC=O	306474256	572637272	/nfs/dbraw/zinc/63/72/72/572637272.db2.gz	MHEUTYSXAKNBCA-RITPCOANSA-N	0	0	144.126	-1.486	10	30		AAEERN
C=C[C@]1(O)[C@H](C)O[C@H](O)[C@H](O)[C@@H]1O	307609724	572637329	/nfs/dbraw/zinc/63/73/29/572637329.db2.gz	DXQNHUVCCAMHRS-BJNUKLAGSA-N	0	0	190.195	-1.638	10	30		AAEERN
C#C[C@@H]1O[C@H](CO)[C@H]1CO	306432333	572637809	/nfs/dbraw/zinc/63/78/09/572637809.db2.gz	SLJJWZZPHHLXKK-LYFYHCNISA-N	0	0	142.154	-1.012	10	30		AAEERN
CO[C@@](C=O)(CO)O[C@@H](C=O)CO	238376117	572638077	/nfs/dbraw/zinc/63/80/77/572638077.db2.gz	MPBBWOQYJXDVLQ-NKWVEPMBSA-N	0	0	192.167	-1.903	10	30		AAEERN
CO[C@@](C=O)(CO)O[C@H](C=O)CO	238376107	572638270	/nfs/dbraw/zinc/63/82/70/572638270.db2.gz	MPBBWOQYJXDVLQ-RNFRBKRXSA-N	0	0	192.167	-1.903	10	30		AAEERN
C=CCN[C@@H]1OC[C@H](O)[C@@H](O)[C@H]1O	307625382	572638384	/nfs/dbraw/zinc/63/83/84/572638384.db2.gz	PBWOTFVHVPUBLL-LXGUWJNJSA-N	0	0	189.211	-1.799	10	30		AAEERN
C#CCONC(=O)c1c[nH]c(=O)[nH]1	306426254	572638856	/nfs/dbraw/zinc/63/88/56/572638856.db2.gz	TYQIWGAIFNQBME-UHFFFAOYSA-N	0	0	181.151	-1.002	10	30		AAEERN
C#CCO[N-]C(=O)[C@@H]1C[C@@H](O)C[NH2+]1	306422149	572638956	/nfs/dbraw/zinc/63/89/56/572638956.db2.gz	DCQUWPSRLYQXBU-RQJHMYQMSA-N	0	0	184.195	-1.610	10	30		AAEERN
C=C(CO)C(=O)N1CC(CO)C1	308083801	572639761	/nfs/dbraw/zinc/63/97/61/572639761.db2.gz	LPANNSDXTBAPAC-UHFFFAOYSA-N	0	0	171.196	-1.014	10	30		AAEERN
C#CC[NH2+]C[C@@H](O)C(=O)[O-]	307687097	572640151	/nfs/dbraw/zinc/64/01/51/572640151.db2.gz	DJVCUZTWGUSWSE-RXMQYKEDSA-N	0	0	143.142	-1.345	10	30		AAEERN
CO[C@@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O	115983963	572640184	/nfs/dbraw/zinc/64/01/84/572640184.db2.gz	GQYKSISLCPUNJT-WNJXEPBRSA-N	0	0	194.183	-2.725	10	30		AAEERN
CO[C@@H]1[C@@H]([C@H](C=O)OC)OC[C@H]1O	238373918	572640375	/nfs/dbraw/zinc/64/03/75/572640375.db2.gz	LZJXQXXTTGUCOR-VGRMVHKJSA-N	0	0	190.195	-1.025	10	30		AAEERN
CC#CC(=O)N[C@@H](CO)C(=O)NC	306456472	572640464	/nfs/dbraw/zinc/64/04/64/572640464.db2.gz	SNMLQGNSTLXXMX-LURJTMIESA-N	0	0	184.195	-1.767	10	30		AAEERN
C=CCO[C@@H]1CO[C@H](O)[C@@H](O)[C@H]1O	306454834	572640496	/nfs/dbraw/zinc/64/04/96/572640496.db2.gz	MHFUJBUWHSFIML-KVPKETBZSA-N	0	0	190.195	-1.372	10	30		AAEERN
C#CCNC(=O)[C@H](O)COC	307696430	572640542	/nfs/dbraw/zinc/64/05/42/572640542.db2.gz	DIFVEQGREGFCOA-ZCFIWIBFSA-N	0	0	157.169	-1.257	10	30		AAEERN
[NH3+]CC(=N[O-])[C@H](O)[C@@H](O)[C@@H](O)CO	308082652	572642392	/nfs/dbraw/zinc/64/23/92/572642392.db2.gz	SFNVHIXESBYCMT-ZLUOBGJFSA-N	0	0	194.187	-3.150	10	30		AAEERN
CO[C@@H](C=O)C(O)[C@H](C=O)OC	238373433	572641773	/nfs/dbraw/zinc/64/17/73/572641773.db2.gz	CIXVVEVAYOKRJE-WDSKDSINSA-N	0	0	176.168	-1.225	10	30		AAEERN
[NH3+]CC(=N[O-])[C@H](O)[C@@H](O)[C@H](O)CO	308082651	572642166	/nfs/dbraw/zinc/64/21/66/572642166.db2.gz	SFNVHIXESBYCMT-SRQIZXRXSA-N	0	0	194.187	-3.150	10	30		AAEERN
[NH3+]CC(=N[O-])[C@H](O)[C@H](O)[C@H](O)CO	308082650	572642217	/nfs/dbraw/zinc/64/22/17/572642217.db2.gz	SFNVHIXESBYCMT-NGJCXOISSA-N	0	0	194.187	-3.150	10	30		AAEERN
C#C[C@@H](O)[C@H](O)COC=O	306418903	572642331	/nfs/dbraw/zinc/64/23/31/572642331.db2.gz	VWJGTKDDHMEHSG-PHDIDXHHSA-N	0	0	144.126	-1.486	10	30		AAEERN
C#CCN1CC(=O)N(C)C(=O)C1	306480250	572647854	/nfs/dbraw/zinc/64/78/54/572647854.db2.gz	FNEJZTXHRKUPRU-UHFFFAOYSA-N	0	0	166.180	-1.080	10	30		AAEERN
CO[C@H]([C@H](O)[C@H](C=O)OC)[C@@H](C)O	238373558	572642407	/nfs/dbraw/zinc/64/24/07/572642407.db2.gz	RSLLMRKKPRKJNB-CWKFCGSDSA-N	0	0	192.211	-1.043	10	30		AAEERN
C#CCNS(=O)(=O)[C@H](C)C[NH3+]	307657206	572642797	/nfs/dbraw/zinc/64/27/97/572642797.db2.gz	RWHQBOCQCUBELN-ZCFIWIBFSA-N	0	0	176.241	-1.114	10	30		AAEERN
C=C1O[C@H](OC)[C@H](O)[C@H](O)[C@H]1CO	307681669	572643126	/nfs/dbraw/zinc/64/31/26/572643126.db2.gz	QEJWAPFQXLALIK-OSMVPFSASA-N	0	0	190.195	-1.167	10	30		AAEERN
C=C1O[C@H]([C@H](O)CO)[C@@H](O)[C@H]1O	307684725	572643649	/nfs/dbraw/zinc/64/36/49/572643649.db2.gz	WIABWBMPXKJGQA-JRTVQGFMSA-N	0	0	176.168	-2.026	10	30		AAEERN
C#CCON1C(=O)N[C@H](CO)C1=O	306409870	572643798	/nfs/dbraw/zinc/64/37/98/572643798.db2.gz	ZLAVCXJTGFBWEC-RXMQYKEDSA-N	0	0	184.151	-1.536	10	30		AAEERN
C#CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	306418755	572644999	/nfs/dbraw/zinc/64/49/99/572644999.db2.gz	UNCXYCDSAKLXSI-ULAWRXDQSA-N	0	0	188.179	-1.925	10	30		AAEERN
C=C[C@@H]1NS(=O)(=O)N[C@@H]1CCO	306445410	572645521	/nfs/dbraw/zinc/64/55/21/572645521.db2.gz	QNKGGMCHYNPQGL-NTSWFWBYSA-N	0	0	192.240	-1.270	10	30		AAEERN
C=C[C@@H](CO)NS(N)(=O)=O	306480860	572645770	/nfs/dbraw/zinc/64/57/70/572645770.db2.gz	IYNRPLGQOXZLSM-BYPYZUCNSA-N	0	0	166.202	-1.674	10	30		AAEERN
COC[C@H](O)[C@@H](OC)[C@@H](O)C=O	238378962	572646132	/nfs/dbraw/zinc/64/61/32/572646132.db2.gz	JDQXPMXNBAIAOW-ACZMJKKPSA-N	0	0	178.184	-1.432	10	30		AAEERN
COC[C@H](O)[C@@H](O)[C@@H](O)C=O	238378789	572646143	/nfs/dbraw/zinc/64/61/43/572646143.db2.gz	YRBYILKWTPRHNL-ZLUOBGJFSA-N	0	0	164.157	-2.086	10	30		AAEERN
O=C(/C=C\CC(=O)NO)NO	307855006	572646499	/nfs/dbraw/zinc/64/64/99/572646499.db2.gz	CBCGOZCMVKQMJZ-UPHRSURJSA-N	0	0	160.129	-1.057	10	30		AAEERN
NC(=O)CCNC(=O)CCC=O	308085075	572646544	/nfs/dbraw/zinc/64/65/44/572646544.db2.gz	NBZGLOPPQZSPBB-UHFFFAOYSA-N	0	0	172.184	-1.043	10	30		AAEERN
C=C[C@]1(O)[C@H](C)O[C@H](O)[C@H](O)[C@H]1O	307609726	572647138	/nfs/dbraw/zinc/64/71/38/572647138.db2.gz	DXQNHUVCCAMHRS-SHGPDSBTSA-N	0	0	190.195	-1.638	10	30		AAEERN
C#CCS(=O)(=O)NCCO	306486465	572648152	/nfs/dbraw/zinc/64/81/52/572648152.db2.gz	WYROZRKCBCTHBQ-UHFFFAOYSA-N	0	0	163.198	-1.469	10	30		AAEERN
C#CCN(C)C(=O)CC(N)=O	307690574	572648217	/nfs/dbraw/zinc/64/82/17/572648217.db2.gz	OYGPQBOVSCNDNC-UHFFFAOYSA-N	0	0	154.169	-1.047	10	30		AAEERN
COC[C@H](O)[C@H](C[C@@H](O)C=O)OC	238380688	572648815	/nfs/dbraw/zinc/64/88/15/572648815.db2.gz	HJJMKNQEKLQERK-CSMHCCOUSA-N	0	0	192.211	-1.041	10	30		AAEERN
C=C[C@]1(O)[C@H](OC)OC[C@@H](O)[C@H]1O	307609141	572648920	/nfs/dbraw/zinc/64/89/20/572648920.db2.gz	DLGBFIZTUKKQQJ-WCTZXXKLSA-N	0	0	190.195	-1.372	10	30		AAEERN
CC#CC(=O)N[C@H](CO)C(=O)NC	306456473	572650080	/nfs/dbraw/zinc/65/00/80/572650080.db2.gz	SNMLQGNSTLXXMX-ZCFIWIBFSA-N	0	0	184.195	-1.767	10	30		AAEERN
C=C(CO)C(=O)NCC(N)=O	307611363	572650130	/nfs/dbraw/zinc/65/01/30/572650130.db2.gz	JGWDOJLDMXOENK-UHFFFAOYSA-N	0	0	158.157	-1.864	10	30		AAEERN
COC[C@H](O)[C@H](O)C[C@@H](C=O)OC	238380840	572650511	/nfs/dbraw/zinc/65/05/11/572650511.db2.gz	UPTQDHAOFNVZLB-RNJXMRFFSA-N	0	0	192.211	-1.041	10	30		AAEERN
C=C1[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O	299808856	572650668	/nfs/dbraw/zinc/65/06/68/572650668.db2.gz	AIYOOBQDHHRCGH-MLKOFDEISA-N	0	0	176.168	-2.639	10	30		AAEERN
C=C1[C@H](O)[C@H](O)C(O)[C@@H](O)[C@H]1O	299808854	572650675	/nfs/dbraw/zinc/65/06/75/572650675.db2.gz	AIYOOBQDHHRCGH-BXKVDMCESA-N	0	0	176.168	-2.639	10	30		AAEERN
COC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	238380958	572650811	/nfs/dbraw/zinc/65/08/11/572650811.db2.gz	GFHNQKKLOLZRQE-AXMZGBSTSA-N	0	0	194.183	-2.725	10	30		AAEERN
C=C1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]1O	299808857	572651784	/nfs/dbraw/zinc/65/17/84/572651784.db2.gz	AIYOOBQDHHRCGH-YPPKRKOXSA-N	0	0	176.168	-2.639	10	30		AAEERN
C#C[C@H](O)[C@@H]1O[C@H](OC)[C@@H](O)[C@@H]1O	306476795	572651870	/nfs/dbraw/zinc/65/18/70/572651870.db2.gz	JZALPVKOZUFVNX-WXUMCUSRSA-N	0	0	188.179	-1.926	10	30		AAEERN
C#CC#C[C@@H](O)CO	306480169	572652094	/nfs/dbraw/zinc/65/20/94/572652094.db2.gz	HTSJRSMYNQESNY-ZCFIWIBFSA-N	0	0	110.112	-1.024	10	30		AAEERN
C=C1[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O	299808855	572652174	/nfs/dbraw/zinc/65/21/74/572652174.db2.gz	AIYOOBQDHHRCGH-GGTDAZAQSA-N	0	0	176.168	-2.639	10	30		AAEERN
COC[C@H](O)[C@H](O)[C@@H](O)C=O	238380910	572652347	/nfs/dbraw/zinc/65/23/47/572652347.db2.gz	YRBYILKWTPRHNL-HCWXCVPCSA-N	0	0	164.157	-2.086	10	30		AAEERN
N#CC1(C(=O)NC(CO)CO)CC1	87671809	572653426	/nfs/dbraw/zinc/65/34/26/572653426.db2.gz	PFIAXMZCMYRKLG-UHFFFAOYSA-N	0	0	184.195	-1.240	10	30		AAEERN
C#C[C@@H](C)NC(=O)CNC(N)=O	306446189	572653633	/nfs/dbraw/zinc/65/36/33/572653633.db2.gz	SDQZXEGIMYXTFS-RXMQYKEDSA-N	0	0	169.184	-1.207	10	30		AAEERN
CSO[C@H](C=O)[C@@H](O)[C@@H](O)CO	238381870	572654144	/nfs/dbraw/zinc/65/41/44/572654144.db2.gz	KUBSXAOLPFMNAI-JKUQZMGJSA-N	0	0	196.224	-1.437	10	30		AAEERN
C=C[C@H](O)[C@]12NC(=O)[C@@H](C)[C@H]1OC2=O	306472319	572654386	/nfs/dbraw/zinc/65/43/86/572654386.db2.gz	SWIGNJVYZCQLAW-CRBZEHORSA-N	0	0	197.190	-1.037	10	30		AAEERN
CO[C@@H](CO)C(=O)OCC=O	238381898	572654445	/nfs/dbraw/zinc/65/44/45/572654445.db2.gz	CTCZRZRFNLRBCP-YFKPBYRVSA-N	0	0	162.141	-1.264	10	30		AAEERN
COC[C@H](OC=O)[C@H](C=O)OC=O	238381997	572654557	/nfs/dbraw/zinc/65/45/57/572654557.db2.gz	XSQHJWOORLGFSS-BQBZGAKWSA-N	0	0	190.151	-1.085	10	30		AAEERN
COC[C@@H](C=O)O[C@@H](C=O)CO	238382102	572654666	/nfs/dbraw/zinc/65/46/66/572654666.db2.gz	ZZISHTOSADPNQV-NKWVEPMBSA-N	0	0	176.168	-1.223	10	30		AAEERN
COC[C@H](OC=O)[C@@H](C=O)OC=O	238382016	572654992	/nfs/dbraw/zinc/65/49/92/572654992.db2.gz	XSQHJWOORLGFSS-RQJHMYQMSA-N	0	0	190.151	-1.085	10	30		AAEERN
CSO[C@H](C=O)[C@H](O)[C@@H](O)CO	238381882	572655264	/nfs/dbraw/zinc/65/52/64/572655264.db2.gz	KUBSXAOLPFMNAI-KVQBGUIXSA-N	0	0	196.224	-1.437	10	30		AAEERN
COC[C@@H](C=O)O[C@H](C=O)CO	238382060	572655716	/nfs/dbraw/zinc/65/57/16/572655716.db2.gz	ZZISHTOSADPNQV-RNFRBKRXSA-N	0	0	176.168	-1.223	10	30		AAEERN
[NH3+]C[C@@H](O)CC(=NO)C(=O)[O-]	307861626	572656814	/nfs/dbraw/zinc/65/68/14/572656814.db2.gz	LRXIHGULRCOXMN-VKHMYHEASA-N	0	0	162.145	-1.389	10	30		AAEERN
C#CCO[N-]C(=O)[C@H]1C[C@@H](O)C[NH2+]1	306422142	572656867	/nfs/dbraw/zinc/65/68/67/572656867.db2.gz	DCQUWPSRLYQXBU-RNFRBKRXSA-N	0	0	184.195	-1.610	10	30		AAEERN
CO[C@@H]([C@@H](O)C=O)[C@H](O)[C@@H](C)O	116090267	572657728	/nfs/dbraw/zinc/65/77/28/572657728.db2.gz	MPQBLCRFUYGBHE-UCROKIRRSA-N	0	0	178.184	-1.697	10	30		AAEERN
C#CCO[N-]C(=O)[C@@H]1C[C@H](O)C[NH2+]1	306422110	572657763	/nfs/dbraw/zinc/65/77/63/572657763.db2.gz	DCQUWPSRLYQXBU-BQBZGAKWSA-N	0	0	184.195	-1.610	10	30		AAEERN
O=C[C@H](O)[C@@H](O)[C@H](O)COCl	307859007	572657889	/nfs/dbraw/zinc/65/78/89/572657889.db2.gz	HKIHDJAOBALZEE-VPENINKCSA-N	0	0	184.575	-1.562	10	30		AAEERN
C#C[C@H](O)[C@@H](O)COC=O	306418905	572657966	/nfs/dbraw/zinc/65/79/66/572657966.db2.gz	VWJGTKDDHMEHSG-WDSKDSINSA-N	0	0	144.126	-1.486	10	30		AAEERN
C=C[C@H](NOCC(N)=O)C(=O)OC	301045542	572658320	/nfs/dbraw/zinc/65/83/20/572658320.db2.gz	NTGYEBOBJYIGLP-YFKPBYRVSA-N	0	0	188.183	-1.280	10	30		AAEERN
CO[C@@H](CO)O[C@@H](C=O)CO	238382582	572659567	/nfs/dbraw/zinc/65/95/67/572659567.db2.gz	NADQATXRKLLHKU-NTSWFWBYSA-N	0	0	164.157	-1.472	10	30		AAEERN
C#C[C@@H](O)[C@@H](O)COC=O	306418904	572659471	/nfs/dbraw/zinc/65/94/71/572659471.db2.gz	VWJGTKDDHMEHSG-RITPCOANSA-N	0	0	144.126	-1.486	10	30		AAEERN
CO[C@@H](CO)O[C@H](C=O)CO	238382546	572660189	/nfs/dbraw/zinc/66/01/89/572660189.db2.gz	NADQATXRKLLHKU-PHDIDXHHSA-N	0	0	164.157	-1.472	10	30		AAEERN
CNC(=O)CNC/C(N)=N/O	70199675	572660205	/nfs/dbraw/zinc/66/02/05/572660205.db2.gz	SQLQUYWFGVHOCV-UHFFFAOYSA-N	0	0	160.177	-1.932	10	30		AAEERN
CN1C[C@@H](C=O)C(=O)NC1=O	209284301	572660213	/nfs/dbraw/zinc/66/02/13/572660213.db2.gz	OEBBRVIXYZRFBO-BYPYZUCNSA-N	0	0	156.141	-1.017	10	30		AAEERN
C#CC(=O)N(C)CCC(N)=O	307695354	572660670	/nfs/dbraw/zinc/66/06/70/572660670.db2.gz	BKXPCZRYJPDCTC-UHFFFAOYSA-N	0	0	154.169	-1.047	10	30		AAEERN
C#CCN(CCO)S(C)(=O)=O	307687552	572660706	/nfs/dbraw/zinc/66/07/06/572660706.db2.gz	LAXXCMUEKPVBNI-UHFFFAOYSA-N	0	0	177.225	-1.127	10	30		AAEERN
C#CCN(C)C[C@@H]([NH3+])C(N)=O	307678307	572660710	/nfs/dbraw/zinc/66/07/10/572660710.db2.gz	OEGZFXJXSLJWFV-ZCFIWIBFSA-N	0	0	155.201	-1.636	10	30		AAEERN
C#CCNC(=O)CONC(N)=O	308084499	572661126	/nfs/dbraw/zinc/66/11/26/572661126.db2.gz	MIRQMEFSHCUWFF-UHFFFAOYSA-N	0	0	171.156	-1.664	10	30		AAEERN
C#CCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	306418761	572661847	/nfs/dbraw/zinc/66/18/47/572661847.db2.gz	UNCXYCDSAKLXSI-VGRMVHKJSA-N	0	0	188.179	-1.925	10	30		AAEERN
C#CCONC(=O)c1nc(N)n[nH]1	306410068	572662747	/nfs/dbraw/zinc/66/27/47/572662747.db2.gz	MQQHSFALUYAISP-UHFFFAOYSA-N	0	0	181.155	-1.319	10	30		AAEERN
CO[C@@H](CO)[C@H](OC)[C@@H](O)C=O	238383485	572663253	/nfs/dbraw/zinc/66/32/53/572663253.db2.gz	ZLFUVDOTRQYQKZ-LYFYHCNISA-N	0	0	178.184	-1.432	10	30		AAEERN
C=C[C@@H](CO)NC(=O)NCCO	308088492	572663581	/nfs/dbraw/zinc/66/35/81/572663581.db2.gz	QZGBUKUPOVGDIF-LURJTMIESA-N	0	0	174.200	-1.175	10	30		AAEERN
N#CCNCC(=O)N1CCOCC1	308088121	572664061	/nfs/dbraw/zinc/66/40/61/572664061.db2.gz	GGHZFLAWVJGJIY-UHFFFAOYSA-N	0	0	183.211	-1.042	10	30		AAEERN
C#CCON[C@H]1COC[C@H]1O	306414185	572664093	/nfs/dbraw/zinc/66/40/93/572664093.db2.gz	NTJBGSPJUZXNFD-NKWVEPMBSA-N	0	0	157.169	-1.100	10	30		AAEERN
C#CCO[N-]C(=O)[C@H]1C[C@H](O)C[NH2+]1	306422127	572664519	/nfs/dbraw/zinc/66/45/19/572664519.db2.gz	DCQUWPSRLYQXBU-NKWVEPMBSA-N	0	0	184.195	-1.610	10	30		AAEERN
C#CCN(C)C(=O)[C@H]1CNC(=O)N1	306464524	572665021	/nfs/dbraw/zinc/66/50/21/572665021.db2.gz	IFSTURHHQVTXJB-ZCFIWIBFSA-N	0	0	181.195	-1.241	10	30		AAEERN
C=CCNC(=O)N1CC(=O)NC(=O)C1	306418889	572665124	/nfs/dbraw/zinc/66/51/24/572665124.db2.gz	UZJSZAUPHISAJP-UHFFFAOYSA-N	0	0	197.194	-1.160	10	30		AAEERN
C=C[C@@H]1NS(=O)(=O)N[C@H]1CCO	306445416	572665419	/nfs/dbraw/zinc/66/54/19/572665419.db2.gz	QNKGGMCHYNPQGL-WDSKDSINSA-N	0	0	192.240	-1.270	10	30		AAEERN
C=C[C@H](CO)NC(=O)NCCO	308088493	572665506	/nfs/dbraw/zinc/66/55/06/572665506.db2.gz	QZGBUKUPOVGDIF-ZCFIWIBFSA-N	0	0	174.200	-1.175	10	30		AAEERN
C=CCNC(=O)N1C[C@@H](O)[C@H](O)C1	306407740	572665961	/nfs/dbraw/zinc/66/59/61/572665961.db2.gz	XQZAHNIYRYPVGM-RNFRBKRXSA-N	0	0	186.211	-1.081	10	30		AAEERN
CO[C@H](C=O)C[C@@H](O)[C@@H](O)CO	238384213	572666255	/nfs/dbraw/zinc/66/62/55/572666255.db2.gz	GTRGGXHPHGVUDC-XVMARJQXSA-N	0	0	178.184	-1.696	10	30		AAEERN
C=CCN[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	307625381	572666721	/nfs/dbraw/zinc/66/67/21/572666721.db2.gz	PBWOTFVHVPUBLL-DKXJUACHSA-N	0	0	189.211	-1.799	10	30		AAEERN
C[C@@H](CC(=O)NO)[C@@H]([NH3+])C(=O)[O-]	238391401	572666887	/nfs/dbraw/zinc/66/68/87/572666887.db2.gz	POCFOVJFUIKJIV-WVZVXSGGSA-N	0	0	176.172	-1.070	10	30		AAEERN
C=C[C@H](O)[C@]12NC(=O)[C@H](C)[C@@H]1OC2=O	306472321	572666976	/nfs/dbraw/zinc/66/69/76/572666976.db2.gz	SWIGNJVYZCQLAW-OLHMAJIHSA-N	0	0	197.190	-1.037	10	30		AAEERN
C=C[C@H]1NS(=O)(=O)N[C@@H]1CCO	306445412	572667465	/nfs/dbraw/zinc/66/74/65/572667465.db2.gz	QNKGGMCHYNPQGL-PHDIDXHHSA-N	0	0	192.240	-1.270	10	30		AAEERN
C#CCNC(=O)CNOC	306473469	572667510	/nfs/dbraw/zinc/66/75/10/572667510.db2.gz	IMQYAQYMOJNOGT-UHFFFAOYSA-N	0	0	142.158	-1.113	10	30		AAEERN
C#CC(=O)NCCc1nnc(N)o1	306499311	572667930	/nfs/dbraw/zinc/66/79/30/572667930.db2.gz	VSDOCQHEXHFIDM-UHFFFAOYSA-N	0	0	180.167	-1.056	10	30		AAEERN
C=CC[C@@](N)(C(N)=O)C(=O)OC	238388226	572668089	/nfs/dbraw/zinc/66/80/89/572668089.db2.gz	LYXSRJVUECOBFN-SSDOTTSWSA-N	0	0	172.184	-1.082	10	30		AAEERN
CO[C@H](C=O)OC(CO)CO	238388480	572668114	/nfs/dbraw/zinc/66/81/14/572668114.db2.gz	JSXPFVNYMZSGAL-LURJTMIESA-N	0	0	164.157	-1.472	10	30		AAEERN
CO[C@H](C=O)O[C@H](CO)[C@@H](O)C=O	238388833	572668203	/nfs/dbraw/zinc/66/82/03/572668203.db2.gz	ZSBWXXQUYLHLOQ-XVMARJQXSA-N	0	0	192.167	-1.905	10	30		AAEERN
CO[C@H](C=O)O[C@@H](CO)[C@@H](O)C=O	238388720	572668572	/nfs/dbraw/zinc/66/85/72/572668572.db2.gz	ZSBWXXQUYLHLOQ-ACZMJKKPSA-N	0	0	192.167	-1.905	10	30		AAEERN
CO[C@@H]([C@@H](O)[C@@H](O)C=O)C(C)(C)O	238390527	572668690	/nfs/dbraw/zinc/66/86/90/572668690.db2.gz	VXFVJCLMUVIKKX-ACZMJKKPSA-N	0	0	192.211	-1.307	10	30		AAEERN
C#CC#C[C@H](O)CO	306480165	572669072	/nfs/dbraw/zinc/66/90/72/572669072.db2.gz	HTSJRSMYNQESNY-LURJTMIESA-N	0	0	110.112	-1.024	10	30		AAEERN
CO[C@H](C=O)[C@@H]1OC[C@@H](O)[C@@H]1OC	238398343	572671036	/nfs/dbraw/zinc/67/10/36/572671036.db2.gz	LZJXQXXTTGUCOR-NGJRWZKOSA-N	0	0	190.195	-1.025	10	30		AAEERN
CO[C@H](C=O)[C@@H](O)[C@@H](CO)OC=O	238398208	572671316	/nfs/dbraw/zinc/67/13/16/572671316.db2.gz	JCQBAHMQCYUOPO-FSDSQADBSA-N	0	0	192.167	-1.905	10	30		AAEERN
CO[C@H](C=O)[C@H](O)[C@@H](CO)OC=O	238398376	572671472	/nfs/dbraw/zinc/67/14/72/572671472.db2.gz	JCQBAHMQCYUOPO-QYNIQEEDSA-N	0	0	192.167	-1.905	10	30		AAEERN
CO[C@H](C=O)[C@H](OC)[C@@H](O)CO	238398469	572671795	/nfs/dbraw/zinc/67/17/95/572671795.db2.gz	RTNZMCCAPWYVBP-RRKCRQDMSA-N	0	0	178.184	-1.432	10	30		AAEERN
CO[C@H](C=O)C(O)[C@@H](C=O)OC	238398163	572671993	/nfs/dbraw/zinc/67/19/93/572671993.db2.gz	CIXVVEVAYOKRJE-PHDIDXHHSA-N	0	0	176.168	-1.225	10	30		AAEERN
CO[C@H](C=O)[C@H](O)[C@@H](OC)[C@@H](C)O	238398413	572672379	/nfs/dbraw/zinc/67/23/79/572672379.db2.gz	RSLLMRKKPRKJNB-NGJRWZKOSA-N	0	0	192.211	-1.043	10	30		AAEERN
CO[C@H](C=O)[C@H](O)[C@@H](O)[C@@H](C)O	238398386	572672787	/nfs/dbraw/zinc/67/27/87/572672787.db2.gz	VCUILRLOJMHSMR-JWXFUTCRSA-N	0	0	178.184	-1.697	10	30		AAEERN
CO[C@H](C=O)[C@@H](OC)[C@@H](O)CO	238398286	572673006	/nfs/dbraw/zinc/67/30/06/572673006.db2.gz	RTNZMCCAPWYVBP-XVMARJQXSA-N	0	0	178.184	-1.432	10	30		AAEERN
CO[C@H](CC=O)[C@@H](O)[C@@H](O)CO	238400166	572673851	/nfs/dbraw/zinc/67/38/51/572673851.db2.gz	XIZDWADASZOALN-XVMARJQXSA-N	0	0	178.184	-1.696	10	30		AAEERN
CO[C@H](CC=O)[C@H](O)[C@@H](O)CO	238400242	572674288	/nfs/dbraw/zinc/67/42/88/572674288.db2.gz	XIZDWADASZOALN-RRKCRQDMSA-N	0	0	178.184	-1.696	10	30		AAEERN
CO[C@@H]([C@@H](O)C=O)[C@@H](CO)OC	238404823	572674401	/nfs/dbraw/zinc/67/44/01/572674401.db2.gz	ZLFUVDOTRQYQKZ-XVMARJQXSA-N	0	0	178.184	-1.432	10	30		AAEERN
C=C1O[C@H]([C@H](O)CO)[C@@H](O)[C@@H]1O	307684726	572674937	/nfs/dbraw/zinc/67/49/37/572674937.db2.gz	WIABWBMPXKJGQA-MVIOUDGNSA-N	0	0	176.168	-2.026	10	30		AAEERN
CO[C@H](CO)[C@H](O)[C@@H](O)[C@@H](O)C=O	238405013	572675033	/nfs/dbraw/zinc/67/50/33/572675033.db2.gz	LJJRZXQRUPLWJR-VZFHVOOUSA-N	0	0	194.183	-2.725	10	30		AAEERN
C#CC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	307659743	572676329	/nfs/dbraw/zinc/67/63/29/572676329.db2.gz	BEOCALSRGDDGGD-LXGUWJNJSA-N	0	0	172.180	-1.509	10	30		AAEERN
C#CCOC(=O)N1CC(=O)NC(=O)C1	307614350	572675573	/nfs/dbraw/zinc/67/55/73/572675573.db2.gz	KVXMLKBUQJNPKI-UHFFFAOYSA-N	0	0	196.162	-1.285	10	30		AAEERN
CO[C@H](CO)O[C@H](C=O)CO	238404502	572676073	/nfs/dbraw/zinc/67/60/73/572676073.db2.gz	NADQATXRKLLHKU-RITPCOANSA-N	0	0	164.157	-1.472	10	30		AAEERN
C#C[C@@]1(O)[C@@H](O)[C@H](CO)O[C@H]1OC	306529144	572676376	/nfs/dbraw/zinc/67/63/76/572676376.db2.gz	HXEOOZARQNQZPL-RULNZFCNSA-N	0	0	188.179	-1.925	10	30		AAEERN
CO[C@@H](C=O)[C@H](O)[C@@H](CO)OC	238404707	572676845	/nfs/dbraw/zinc/67/68/45/572676845.db2.gz	XMZCXDHDZDLJBC-XVMARJQXSA-N	0	0	178.184	-1.432	10	30		AAEERN
C#CCN(C)[C@@H](C[NH3+])C(=O)[O-]	307679170	572677316	/nfs/dbraw/zinc/67/73/16/572677316.db2.gz	QDUYULWWCQGFBH-LURJTMIESA-N	0	0	156.185	-1.037	10	30		AAEERN
C#C[C@](O)(C=C)[C@@H](O)CO	306535404	572678760	/nfs/dbraw/zinc/67/87/60/572678760.db2.gz	FYLGHLWGPXXHML-BQBZGAKWSA-N	0	0	142.154	-1.110	10	30		AAEERN
C=C1O[C@H](OC)[C@H](O)[C@H](O)[C@@H]1CO	307681671	572678931	/nfs/dbraw/zinc/67/89/31/572678931.db2.gz	QEJWAPFQXLALIK-XUTVFYLZSA-N	0	0	190.195	-1.167	10	30		AAEERN
N/C(CNC(=O)[C@H]1CCOC1)=N/O	48630385	572679377	/nfs/dbraw/zinc/67/93/77/572679377.db2.gz	YOYXIIDCJVXROC-YFKPBYRVSA-N	0	0	187.199	-1.115	10	30		AAEERN
N/C(CNC(=O)[C@@H]1CCOC1)=N/O	48630384	572679424	/nfs/dbraw/zinc/67/94/24/572679424.db2.gz	YOYXIIDCJVXROC-RXMQYKEDSA-N	0	0	187.199	-1.115	10	30		AAEERN
C#CCS(=O)(=O)NC[C@@H](C)O	307631272	572679867	/nfs/dbraw/zinc/67/98/67/572679867.db2.gz	YARULUBRVBDGOT-ZCFIWIBFSA-N	0	0	177.225	-1.080	10	30		AAEERN
C=CCO[C@@H]1OC[C@H](O)[C@H](O)[C@@H]1O	306538471	572680067	/nfs/dbraw/zinc/68/00/67/572680067.db2.gz	SQPCRAFFYUVIQE-DKXJUACHSA-N	0	0	190.195	-1.372	10	30		AAEERN
C#CC[C@@H]([NH3+])C(=O)Cc1nnn(C)n1	236149167	572680072	/nfs/dbraw/zinc/68/00/72/572680072.db2.gz	SMNSLSLGPXFEOC-ZCFIWIBFSA-N	0	0	193.210	-1.328	10	30		AAEERN
C#CC[C@H]([NH3+])C(=O)Cc1nnn(C)n1	236149059	572680229	/nfs/dbraw/zinc/68/02/29/572680229.db2.gz	SMNSLSLGPXFEOC-LURJTMIESA-N	0	0	193.210	-1.328	10	30		AAEERN
C#CCCNC(=O)CNC(N)=O	308093945	572681067	/nfs/dbraw/zinc/68/10/67/572681067.db2.gz	WKQMTVIYDWHTOZ-UHFFFAOYSA-N	0	0	169.184	-1.206	10	30		AAEERN
C#CCON[C@@H]1CC(=O)N(C)C1=O	306508172	572681485	/nfs/dbraw/zinc/68/14/85/572681485.db2.gz	ACWIAGGHPTUBSR-ZCFIWIBFSA-N	0	0	182.179	-1.102	10	30		AAEERN
C=CC[C@@H]1C(=O)N[C@H](N)N[C@@H]1O	306530827	572682163	/nfs/dbraw/zinc/68/21/63/572682163.db2.gz	HQVBFTCZUOAKOF-HBPOCXIASA-N	0	0	171.200	-1.541	10	30		AAEERN
C#C[C@](O)(C=C)[C@H](O)CO	306535407	572682471	/nfs/dbraw/zinc/68/24/71/572682471.db2.gz	FYLGHLWGPXXHML-RQJHMYQMSA-N	0	0	142.154	-1.110	10	30		AAEERN
C=C[C@H](O)[C@@H]1OC(=O)[C@H](OC)[C@@H]1O	306583678	572682495	/nfs/dbraw/zinc/68/24/95/572682495.db2.gz	JCBAQQHRJJLWSR-BNHYGAARSA-N	0	0	188.179	-1.165	10	30		AAEERN
C#C[C@H](COC)NC(=O)CO	307692533	572682670	/nfs/dbraw/zinc/68/26/70/572682670.db2.gz	RPDWZASFKWFWML-ZCFIWIBFSA-N	0	0	157.169	-1.257	10	30		AAEERN
C#C[C@](CO)(OC)[C@@H](O)CO	307656807	572682781	/nfs/dbraw/zinc/68/27/81/572682781.db2.gz	QWJRZTBKUDWDRO-NKWVEPMBSA-N	0	0	160.169	-1.650	10	30		AAEERN
CC#CCS(=O)(=O)NCCO	307645329	572682813	/nfs/dbraw/zinc/68/28/13/572682813.db2.gz	YDDHGWMASSTKQU-UHFFFAOYSA-N	0	0	177.225	-1.079	10	30		AAEERN
COCC[C@H]([NH3+])C(=O)NO	69635466	572682823	/nfs/dbraw/zinc/68/28/23/572682823.db2.gz	UPIJFLJQQHRWLW-BYPYZUCNSA-N	0	0	148.162	-1.144	10	30		AAEERN
C#C[C@](CO)(OC)[C@H](O)CO	307656808	572683054	/nfs/dbraw/zinc/68/30/54/572683054.db2.gz	QWJRZTBKUDWDRO-RNFRBKRXSA-N	0	0	160.169	-1.650	10	30		AAEERN
C#C[C@@H](COC)NS(N)(=O)=O	307690175	572683110	/nfs/dbraw/zinc/68/31/10/572683110.db2.gz	OILUTDHAIIVXPQ-YFKPBYRVSA-N	0	0	178.213	-1.572	10	30		AAEERN
CN[C@H](C=O)[C@H](O)[C@H](O)CO	307870201	572683994	/nfs/dbraw/zinc/68/39/94/572683994.db2.gz	UHAQSRZNMWCUAB-PBXRRBTRSA-N	0	0	163.173	-2.513	10	30		AAEERN
C=C[C@]1(O)[C@H](C)O[C@H](O)[C@@H](O)[C@@H]1O	307609727	572684070	/nfs/dbraw/zinc/68/40/70/572684070.db2.gz	DXQNHUVCCAMHRS-WXUMCUSRSA-N	0	0	190.195	-1.638	10	30		AAEERN
COCC(=O)NC/C(N)=N/O	48631819	572684248	/nfs/dbraw/zinc/68/42/48/572684248.db2.gz	AVGCAEJMGOYFLS-UHFFFAOYSA-N	0	0	161.161	-1.505	10	30		AAEERN
CN[C@H](C=O)[C@@H](O)[C@H](O)CO	307870199	572684354	/nfs/dbraw/zinc/68/43/54/572684354.db2.gz	UHAQSRZNMWCUAB-HSUXUTPPSA-N	0	0	163.173	-2.513	10	30		AAEERN
C=C[C@H](O)[C@@H]1OC(=O)[C@H](OC)[C@H]1O	306583680	572685036	/nfs/dbraw/zinc/68/50/36/572685036.db2.gz	JCBAQQHRJJLWSR-ZTYPAOSTSA-N	0	0	188.179	-1.165	10	30		AAEERN
Cn1nnc(C#CCO)n1	307687543	572685420	/nfs/dbraw/zinc/68/54/20/572685420.db2.gz	DQEUFYPVRYTDIK-UHFFFAOYSA-N	0	0	138.130	-1.446	10	30		AAEERN
N#CC[C@H](O)Cc1nc(C(N)=O)no1	236162407	572685462	/nfs/dbraw/zinc/68/54/62/572685462.db2.gz	WBQRPVIMKLLXPY-BYPYZUCNSA-N	0	0	196.166	-1.014	10	30		AAEERN
C#C[C@H](O)[C@H](O)[C@@H](O)C=C	306563776	572685813	/nfs/dbraw/zinc/68/58/13/572685813.db2.gz	WFXISXILEQPPMZ-ACZMJKKPSA-N	0	0	142.154	-1.112	10	30		AAEERN
N#CC[C@@H](O)Cc1nc(C(N)=O)no1	236162516	572685852	/nfs/dbraw/zinc/68/58/52/572685852.db2.gz	WBQRPVIMKLLXPY-SCSAIBSYSA-N	0	0	196.166	-1.014	10	30		AAEERN
C=C[C@@]1(O)[C@@H](O)[C@@H](O)CO[C@H]1OC	307609138	572685867	/nfs/dbraw/zinc/68/58/67/572685867.db2.gz	DLGBFIZTUKKQQJ-RULNZFCNSA-N	0	0	190.195	-1.372	10	30		AAEERN
C#CC[N@@H+](C)C[C@@H](O)C(=O)[O-]	307679503	572685871	/nfs/dbraw/zinc/68/58/71/572685871.db2.gz	RFTBJOFOUVCUOG-ZCFIWIBFSA-N	0	0	157.169	-1.003	10	30		AAEERN
C=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](C)O	307662107	572685925	/nfs/dbraw/zinc/68/59/25/572685925.db2.gz	VQRLRZICBRKMFJ-BWBBJGPYSA-N	0	0	162.185	-1.364	10	30		AAEERN
CC#CC(=O)N1CC[C@@](O)(C(N)=O)C1	306520564	572686600	/nfs/dbraw/zinc/68/66/00/572686600.db2.gz	KBHMIUHKWNOZDJ-VIFPVBQESA-N	0	0	196.206	-1.542	10	30		AAEERN
C=C[C@H](O)[C@@H]1OC(=O)[C@@H](OC)[C@@H]1O	306583679	572687520	/nfs/dbraw/zinc/68/75/20/572687520.db2.gz	JCBAQQHRJJLWSR-VZFHVOOUSA-N	0	0	188.179	-1.165	10	30		AAEERN
C=C[C@@H]1O[C@](O)(CO)[C@@H](O)[C@H]1O	306538520	572687616	/nfs/dbraw/zinc/68/76/16/572687616.db2.gz	SVOPPRKJSYQMDQ-ZTYPAOSTSA-N	0	0	176.168	-2.026	10	30		AAEERN
C#C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	307656749	572688170	/nfs/dbraw/zinc/68/81/70/572688170.db2.gz	ZAEJKEDRBYAUHS-SLBCVNJHSA-N	0	0	188.179	-2.538	10	30		AAEERN
C#C[C@H](OC=O)[C@@H](O)CO	306567590	572688822	/nfs/dbraw/zinc/68/88/22/572688822.db2.gz	ICTVTMHIKAVQFF-WDSKDSINSA-N	0	0	144.126	-1.486	10	30		AAEERN
C=C[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O	307662106	572688936	/nfs/dbraw/zinc/68/89/36/572688936.db2.gz	VQRLRZICBRKMFJ-AXMZGBSTSA-N	0	0	162.185	-1.364	10	30		AAEERN
C#C[C@@]1(O)CCN(C(=O)CO)C1	307612317	572689091	/nfs/dbraw/zinc/68/90/91/572689091.db2.gz	IDHNPOVFWPIGAM-MRVPVSSYSA-N	0	0	169.180	-1.425	10	30		AAEERN
C=CC[C@@H]1C(=O)N[C@@H](N)N[C@H]1O	306530830	572692609	/nfs/dbraw/zinc/69/26/09/572692609.db2.gz	HQVBFTCZUOAKOF-VPLCAKHXSA-N	0	0	171.200	-1.541	10	30		AAEERN
C=C[C@]1(O)[C@H](C)O[C@H](O)[C@@H](O)[C@H]1O	307609725	572689327	/nfs/dbraw/zinc/68/93/27/572689327.db2.gz	DXQNHUVCCAMHRS-RLMOJYMMSA-N	0	0	190.195	-1.638	10	30		AAEERN
C#CCON[C@H]1CC(=O)N(C)C1=O	306508168	572691373	/nfs/dbraw/zinc/69/13/73/572691373.db2.gz	ACWIAGGHPTUBSR-LURJTMIESA-N	0	0	182.179	-1.102	10	30		AAEERN
C#CCNC(=O)C[C@@H](O)CO	307651297	572691489	/nfs/dbraw/zinc/69/14/89/572691489.db2.gz	INCGCSAXTYNXNP-ZCFIWIBFSA-N	0	0	157.169	-1.521	10	30		AAEERN
C#CCS(=O)(=O)N[C@H](C)CO	307629416	572691541	/nfs/dbraw/zinc/69/15/41/572691541.db2.gz	VOOKKTMHISEQKO-ZCFIWIBFSA-N	0	0	177.225	-1.080	10	30		AAEERN
C=C[C@@]1(O)[C@@H](O)[C@H](O)CO[C@H]1OC	307609140	572695435	/nfs/dbraw/zinc/69/54/35/572695435.db2.gz	DLGBFIZTUKKQQJ-ULAWRXDQSA-N	0	0	190.195	-1.372	10	30		AAEERN
C=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	196869986	572695674	/nfs/dbraw/zinc/69/56/74/572695674.db2.gz	UMUQPWGRCGSHKW-BNHYGAARSA-N	0	0	178.184	-2.392	10	30		AAEERN
C=C1O[C@H]([C@H](O)CO)[C@H](O)[C@@H]1O	307684724	572696734	/nfs/dbraw/zinc/69/67/34/572696734.db2.gz	WIABWBMPXKJGQA-DBRKOABJSA-N	0	0	176.168	-2.026	10	30		AAEERN
C=C[C@H](O)[C@H](O)[C@H](O)[C@@H](C)O	307662108	572697375	/nfs/dbraw/zinc/69/73/75/572697375.db2.gz	VQRLRZICBRKMFJ-UCROKIRRSA-N	0	0	162.185	-1.364	10	30		AAEERN
NO[C@H]([C@@H](O)C=O)[C@H](O)CO	307872166	572697548	/nfs/dbraw/zinc/69/75/48/572697548.db2.gz	RRDQRNQSCAKZKZ-VPENINKCSA-N	0	0	165.145	-2.842	10	30		AAEERN
C#C[C@@H](OC=O)[C@H](O)CO	306567586	572697883	/nfs/dbraw/zinc/69/78/83/572697883.db2.gz	ICTVTMHIKAVQFF-PHDIDXHHSA-N	0	0	144.126	-1.486	10	30		AAEERN
C#CC[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	307659747	572698244	/nfs/dbraw/zinc/69/82/44/572698244.db2.gz	BEOCALSRGDDGGD-YWIQKCBGSA-N	0	0	172.180	-1.509	10	30		AAEERN
CO[C@H](O[C@H](C=O)CO)[C@@H](O)C=O	238408939	572698495	/nfs/dbraw/zinc/69/84/95/572698495.db2.gz	STOVDCYPCVBWCX-DSYKOEDSSA-N	0	0	192.167	-1.905	10	30		AAEERN
C#C[C@H](O)[C@@H](O)[C@@H](O)C=C	306563777	572698503	/nfs/dbraw/zinc/69/85/03/572698503.db2.gz	WFXISXILEQPPMZ-LYFYHCNISA-N	0	0	142.154	-1.112	10	30		AAEERN
CO[C@H](O[C@@H](C=O)CO)[C@@H](O)C=O	238409030	572698598	/nfs/dbraw/zinc/69/85/98/572698598.db2.gz	STOVDCYPCVBWCX-LYFYHCNISA-N	0	0	192.167	-1.905	10	30		AAEERN
C#C[C@]1(O)[C@H](OC)O[C@H](CO)[C@H]1O	306529147	572698723	/nfs/dbraw/zinc/69/87/23/572698723.db2.gz	HXEOOZARQNQZPL-WCTZXXKLSA-N	0	0	188.179	-1.925	10	30		AAEERN
C=C[C@@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O	306538517	572699502	/nfs/dbraw/zinc/69/95/02/572699502.db2.gz	SVOPPRKJSYQMDQ-BNHYGAARSA-N	0	0	176.168	-2.026	10	30		AAEERN
C#C[C@@H](OC=O)[C@@H](O)CO	306567580	572700666	/nfs/dbraw/zinc/70/06/66/572700666.db2.gz	ICTVTMHIKAVQFF-NTSWFWBYSA-N	0	0	144.126	-1.486	10	30		AAEERN
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CC=O	238420948	572700721	/nfs/dbraw/zinc/70/07/21/572700721.db2.gz	AZRCTKBJVJAFFN-AXMZGBSTSA-N	0	0	178.184	-1.961	10	30		AAEERN
C#C[C@@]1(O)[C@@H](O)[C@@H](CO)O[C@H]1OC	306529146	572701099	/nfs/dbraw/zinc/70/10/99/572701099.db2.gz	HXEOOZARQNQZPL-ULAWRXDQSA-N	0	0	188.179	-1.925	10	30		AAEERN
C#CCOC(=O)CNC(N)=O	307666037	572701376	/nfs/dbraw/zinc/70/13/76/572701376.db2.gz	BOJROBYJUBJMPV-UHFFFAOYSA-N	0	0	156.141	-1.169	10	30		AAEERN
C[C@H](O)[C@H](O)[C@@H](O)[C@@](O)(F)C=O	238421084	572701656	/nfs/dbraw/zinc/70/16/56/572701656.db2.gz	CWANDFKKZFHRJF-UNTFVMJOSA-N	0	0	182.147	-2.054	10	30		AAEERN
C[C@H](O)[C@H](O)[C@@H](O)[C@@](N)(O)C=O	238421070	572701759	/nfs/dbraw/zinc/70/17/59/572701759.db2.gz	BANSZXXJENVRAT-AZGQCCRYSA-N	0	0	179.172	-3.065	10	30		AAEERN
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O	238421002	572702000	/nfs/dbraw/zinc/70/20/00/572702000.db2.gz	NUYNQYILQHTROB-AZEWMMITSA-N	0	0	194.183	-2.990	10	30		AAEERN
CC(=O)N[C@H]([C@@H](C)O)[C@@H](O)C=O	238429367	572702688	/nfs/dbraw/zinc/70/26/88/572702688.db2.gz	YKZJWXNJUUALKX-PRMYIZFSSA-N	0	0	175.184	-1.568	10	30		AAEERN
OCC[C@H](O)[C@H](O)[C@@H](O)CS	307874144	572703225	/nfs/dbraw/zinc/70/32/25/572703225.db2.gz	MDKOYSRMBOGWQN-ZLUOBGJFSA-N	0	0	182.241	-1.619	10	30		AAEERN
O=C1C=CC=CC(=O)C1(O)O	196537162	572703400	/nfs/dbraw/zinc/70/34/00/572703400.db2.gz	ZDTZAWGCAINVJK-UHFFFAOYSA-N	0	0	154.121	-1.069	10	30		AAEERN
Cn1cnc(CCNC/C(N)=N/O)n1	87766145	572703865	/nfs/dbraw/zinc/70/38/65/572703865.db2.gz	HGFOTQBESIJNEU-UHFFFAOYSA-N	0	0	198.230	-1.306	10	30		AAEERN
CON=C(C[C@@H](O)C[NH3+])C(=O)[O-]	307874012	572704825	/nfs/dbraw/zinc/70/48/25/572704825.db2.gz	VGTLAELLDGSTRZ-SCSAIBSYSA-N	0	0	176.172	-1.217	10	30		AAEERN
CC(=O)CON=C(C#N)C(N)=O	307875803	572706145	/nfs/dbraw/zinc/70/61/45/572706145.db2.gz	RFBVJPRKLLTODU-UHFFFAOYSA-N	0	0	169.140	-1.043	10	30		AAEERN
C[C@H](NCC(N)=O)/C(N)=N/O	70604560	572707558	/nfs/dbraw/zinc/70/75/58/572707558.db2.gz	OQRJRKZCBAJEKX-VKHMYHEASA-N	0	0	160.177	-1.804	10	30		AAEERN
NC(=O)CNC/C(N)=N/O	70604551	572707576	/nfs/dbraw/zinc/70/75/76/572707576.db2.gz	SYMCFJGKZCWAEN-UHFFFAOYSA-N	0	0	146.150	-2.192	10	30		AAEERN
C[C@@H](NCC(N)=O)/C(N)=N/O	70604561	572708204	/nfs/dbraw/zinc/70/82/04/572708204.db2.gz	OQRJRKZCBAJEKX-GSVOUGTGSA-N	0	0	160.177	-1.804	10	30		AAEERN
C[C@H](NC/C(N)=N/O)C(N)=O	70605622	572708396	/nfs/dbraw/zinc/70/83/96/572708396.db2.gz	RBGWISMYOIGMCE-VKHMYHEASA-N	0	0	160.177	-1.804	10	30		AAEERN
N/C(CN[C@H]1CCCNC1=O)=N\O	70606050	572708547	/nfs/dbraw/zinc/70/85/47/572708547.db2.gz	ZAWZPPGTNMIGGK-YFKPBYRVSA-N	0	0	186.215	-1.399	10	30		AAEERN
N/C(CN[C@@H]1CCCNC1=O)=N\O	70606051	572709525	/nfs/dbraw/zinc/70/95/25/572709525.db2.gz	ZAWZPPGTNMIGGK-RXMQYKEDSA-N	0	0	186.215	-1.399	10	30		AAEERN
C[C@@H](NC/C(N)=N/O)C(N)=O	70605623	572709537	/nfs/dbraw/zinc/70/95/37/572709537.db2.gz	RBGWISMYOIGMCE-GSVOUGTGSA-N	0	0	160.177	-1.804	10	30		AAEERN
C[C@@H](NC[C@@H](O)CO)/C(N)=N/O	85249673	572710254	/nfs/dbraw/zinc/71/02/54/572710254.db2.gz	HFXLLNJVAIFEQR-RFZPGFLSSA-N	0	0	177.204	-1.936	10	30		AAEERN
C[C@@H](NC[C@H](O)CO)/C(N)=N/O	85249669	572710537	/nfs/dbraw/zinc/71/05/37/572710537.db2.gz	HFXLLNJVAIFEQR-UHNVWZDZSA-N	0	0	177.204	-1.936	10	30		AAEERN
C[C@H](NC[C@@H](O)CO)/C(N)=N/O	85249671	572711153	/nfs/dbraw/zinc/71/11/53/572711153.db2.gz	HFXLLNJVAIFEQR-CRCLSJGQSA-N	0	0	177.204	-1.936	10	30		AAEERN
N/C(CNC[C@H](O)CO)=N/O	85249675	572711366	/nfs/dbraw/zinc/71/13/66/572711366.db2.gz	CDGKGGZXXXLTPL-BYPYZUCNSA-N	0	0	163.177	-2.324	10	30		AAEERN
N/C(CNC[C@@H](O)CO)=N/O	85249677	572711654	/nfs/dbraw/zinc/71/16/54/572711654.db2.gz	CDGKGGZXXXLTPL-SCSAIBSYSA-N	0	0	163.177	-2.324	10	30		AAEERN
C[C@@](O)(CO)CNC/C(N)=N/O	85255363	572714815	/nfs/dbraw/zinc/71/48/15/572714815.db2.gz	KELBXYXNJHBAHK-LURJTMIESA-N	0	0	177.204	-1.934	10	30		AAEERN
C[C@H](NC[C@H](O)CO)/C(N)=N/O	85249668	572712489	/nfs/dbraw/zinc/71/24/89/572712489.db2.gz	HFXLLNJVAIFEQR-WHFBIAKZSA-N	0	0	177.204	-1.936	10	30		AAEERN
C[C@](O)(CO)CNC/C(N)=N/O	85255362	572713104	/nfs/dbraw/zinc/71/31/04/572713104.db2.gz	KELBXYXNJHBAHK-ZCFIWIBFSA-N	0	0	177.204	-1.934	10	30		AAEERN
C=CC[C@](O)(CO)[C@@H](O)CO	307877813	572714614	/nfs/dbraw/zinc/71/46/14/572714614.db2.gz	OZBLGGGGTAGPIU-BQBZGAKWSA-N	0	0	162.185	-1.361	10	30		AAEERN
N#C[C@H](N)[C@H](O)[C@H](O)[C@H](O)CO	307881700	572714629	/nfs/dbraw/zinc/71/46/29/572714629.db2.gz	KPYSOEIBJBHDPC-BGPJRJDNSA-N	0	0	176.172	-3.088	10	30		AAEERN
C[C@H](CO)[C@H](O)[C@@H](O)[C@@H](O)C=O	238437360	572714863	/nfs/dbraw/zinc/71/48/63/572714863.db2.gz	DUTMRLINCOGOOL-BWBBJGPYSA-N	0	0	178.184	-2.104	10	30		AAEERN
N#C[C@@H](N)[C@H](O)[C@H](O)[C@H](O)CO	307881699	572717024	/nfs/dbraw/zinc/71/70/24/572717024.db2.gz	KPYSOEIBJBHDPC-ARQDHWQXSA-N	0	0	176.172	-3.088	10	30		AAEERN
OC[C@H](O)C(O[C@H]1CO1)O[C@H]1CO1	253751809	572718034	/nfs/dbraw/zinc/71/80/34/572718034.db2.gz	JDTXKGPXLIPDQC-ZLUOBGJFSA-N	0	0	192.167	-1.589	10	30		AAEERN
C[C@](O)(C=O)[C@H](O)[C@@H](O)[C@@H](O)C=O	238441691	572718136	/nfs/dbraw/zinc/71/81/36/572718136.db2.gz	MJHBADCLTOVKAT-YTLHQDLWSA-N	0	0	192.167	-2.782	10	30		AAEERN
OC[C@H](O)[C@H](O[C@H]1CO1)O[C@@H]1CO1	253751804	572718228	/nfs/dbraw/zinc/71/82/28/572718228.db2.gz	JDTXKGPXLIPDQC-VWDOSNQTSA-N	0	0	192.167	-1.589	10	30		AAEERN
C#C[C@](C)(O)[C@@H](O)CO	306657056	572720156	/nfs/dbraw/zinc/72/01/56/572720156.db2.gz	HRDGYSYQBJXOAL-WDSKDSINSA-N	0	0	130.143	-1.276	10	30		AAEERN
C[C@](O)(C=O)[C@H](O)[C@H](O)[C@@H](O)CO	308099677	572720647	/nfs/dbraw/zinc/72/06/47/572720647.db2.gz	CQRIWHZHWKQGQD-WNJXEPBRSA-N	0	0	194.183	-2.989	10	30		AAEERN
C[C@](O)(C=O)[C@H](O)[C@@H](O)[C@H](O)CO	308099676	572722714	/nfs/dbraw/zinc/72/27/14/572722714.db2.gz	CQRIWHZHWKQGQD-UCROKIRRSA-N	0	0	194.183	-2.989	10	30		AAEERN
COC(=O)[C@H](O)[C@H](O)[C@H](O)CC=O	308100397	572724709	/nfs/dbraw/zinc/72/47/09/572724709.db2.gz	DMOZIPXPIKPUSD-HSUXUTPPSA-N	0	0	192.167	-2.169	10	30		AAEERN
C[C@](O)([C@H](O)C=O)[C@@H](O)[C@@H](O)C=O	238451536	572724814	/nfs/dbraw/zinc/72/48/14/572724814.db2.gz	ARMHGWZJOCBJQF-VZFHVOOUSA-N	0	0	192.167	-2.782	10	30		AAEERN
C[C@H](CC(=O)NO)[C@@H]([NH3+])C(=O)[O-]	238451741	572724840	/nfs/dbraw/zinc/72/48/40/572724840.db2.gz	POCFOVJFUIKJIV-NQXXGFSBSA-N	0	0	176.172	-1.070	10	30		AAEERN
C[C@](O)([C@H](O)C=O)[C@@H](O)[C@@H](O)CO	238451547	572725130	/nfs/dbraw/zinc/72/51/30/572725130.db2.gz	HEVPOMZWTZQALZ-VZFHVOOUSA-N	0	0	194.183	-2.989	10	30		AAEERN
CO[C@H](C=O)[C@@H](O)[C@H](CO)OC=O	308105292	572726118	/nfs/dbraw/zinc/72/61/18/572726118.db2.gz	JCQBAHMQCYUOPO-DSYKOEDSSA-N	0	0	192.167	-1.905	10	30		AAEERN
CO[C@H](C=O)[C@H](O)[C@H](CO)OC=O	308105294	572726836	/nfs/dbraw/zinc/72/68/36/572726836.db2.gz	JCQBAHMQCYUOPO-VQVTYTSYSA-N	0	0	192.167	-1.905	10	30		AAEERN
CO[C@@H](C=O)[C@@H](O)[C@@H](O)[C@@H](C)OC	308101256	572727994	/nfs/dbraw/zinc/72/79/94/572727994.db2.gz	FHSAJVVTOCJOKK-VGRMVHKJSA-N	0	0	192.211	-1.043	10	30		AAEERN
CO[C@H](C)[C@H](OC)[C@H](O)[C@H](O)C=O	308101320	572728310	/nfs/dbraw/zinc/72/83/10/572728310.db2.gz	FSAQNPVJIXZHBT-XUTVFYLZSA-N	0	0	192.211	-1.043	10	30		AAEERN
N#C[C@H](N)[C@@H](O)[C@@H](O)[C@H](O)CO	307885898	572729160	/nfs/dbraw/zinc/72/91/60/572729160.db2.gz	KPYSOEIBJBHDPC-KCDKBNATSA-N	0	0	176.172	-3.088	10	30		AAEERN
CO[C@H](C)[C@H](OC)[C@H](O)[C@@H](O)C=O	308101316	572729478	/nfs/dbraw/zinc/72/94/78/572729478.db2.gz	FSAQNPVJIXZHBT-CWKFCGSDSA-N	0	0	192.211	-1.043	10	30		AAEERN
CO[C@H](C)[C@H](OC)[C@@H](O)[C@H](O)C=O	308101318	572729571	/nfs/dbraw/zinc/72/95/71/572729571.db2.gz	FSAQNPVJIXZHBT-NGJRWZKOSA-N	0	0	192.211	-1.043	10	30		AAEERN
CO[C@H](C)[C@H](O)[C@@H](O)[C@H](C=O)OC	308101254	572729922	/nfs/dbraw/zinc/72/99/22/572729922.db2.gz	FHSAJVVTOCJOKK-KVPKETBZSA-N	0	0	192.211	-1.043	10	30		AAEERN
C#CC(=O)N1C[C@@H](O)CO1	306664537	572730336	/nfs/dbraw/zinc/73/03/36/572730336.db2.gz	XBXNGTAXSQFJLI-RXMQYKEDSA-N	0	0	141.126	-1.246	10	30		AAEERN
CO[C@H](C=O)[C@@H](O)[C@@H](O)[C@@H](C)OC	308101255	572730737	/nfs/dbraw/zinc/73/07/37/572730737.db2.gz	FHSAJVVTOCJOKK-OOJXKGFFSA-N	0	0	192.211	-1.043	10	30		AAEERN
CN(C(=O)CS)C(CO)CO	307887960	572733152	/nfs/dbraw/zinc/73/31/52/572733152.db2.gz	WRJYXYBCRYXMFZ-UHFFFAOYSA-N	0	0	179.241	-1.272	10	30		AAEERN
CC(=O)N[C@H](C=O)[C@@H](O)[C@@H](C)O	238465431	572731612	/nfs/dbraw/zinc/73/16/12/572731612.db2.gz	WEAZSFVPLDDPCE-QXRNQMCJSA-N	0	0	175.184	-1.568	10	30		AAEERN
CC(CCO)=NNCC(N)=O	307890847	572731826	/nfs/dbraw/zinc/73/18/26/572731826.db2.gz	ZDVIWEQDETVCKP-UHFFFAOYSA-N	0	0	159.189	-1.180	10	30		AAEERN
C#CC1=C[C@@H](O)[C@H](O)[C@@H](CO)O1	306615998	572732516	/nfs/dbraw/zinc/73/25/16/572732516.db2.gz	BWDIHPAJICEUJA-PRJMDXOYSA-N	0	0	170.164	-1.384	10	30		AAEERN
C[C@@H](N[C@@H]1COC[C@H]1O)/C(N)=N/O	307634266	572732593	/nfs/dbraw/zinc/73/25/93/572732593.db2.gz	PLBPBZXIZIXBES-HSUXUTPPSA-N	0	0	189.215	-1.529	10	30		AAEERN
O[C@H]1O[C@H](CS)[C@@H](O)[C@@H]1O	307634090	572733002	/nfs/dbraw/zinc/73/30/02/572733002.db2.gz	OYUGXNANEJEDEU-MBMOQRBOSA-N	0	0	166.198	-1.645	10	30		AAEERN
CN1CCN(CC=O)C[C@H]1CO	250396202	572733366	/nfs/dbraw/zinc/73/33/66/572733366.db2.gz	QWFLSUGJTLNKMY-QMMMGPOBSA-N	0	0	172.228	-1.206	10	30		AAEERN
CC(=O)N[C@H]([C@H](C)O)[C@@H](O)C=O	238470597	572734573	/nfs/dbraw/zinc/73/45/73/572734573.db2.gz	YKZJWXNJUUALKX-JSKYLQRQSA-N	0	0	175.184	-1.568	10	30		AAEERN
CS(=O)(=O)CC[S@](=O)CC=O	85352316	572735056	/nfs/dbraw/zinc/73/50/56/572735056.db2.gz	NRHWUYBMFCHIMB-JTQLQIEISA-N	0	0	198.265	-1.021	10	30		AAEERN
O=C[C@H](O)[C@@](O)(F)C[C@H](O)CO	308107932	572735063	/nfs/dbraw/zinc/73/50/63/572735063.db2.gz	IRFVZWJTQPLGEI-HCWXCVPCSA-N	0	0	182.147	-2.052	10	30		AAEERN
N/C(CNC(CO)(CO)CO)=N\O	236185579	572735139	/nfs/dbraw/zinc/73/51/39/572735139.db2.gz	NLGHSTOOLDWUSJ-UHFFFAOYSA-N	0	0	193.203	-2.962	10	30		AAEERN
N/C(CNC[C@H](O)C(F)F)=N\O	236187362	572735480	/nfs/dbraw/zinc/73/54/80/572735480.db2.gz	SHRNFZNVZJSWDW-VKHMYHEASA-N	0	0	183.158	-1.052	10	30		AAEERN
N/C(CNC[C@@H](O)C(F)F)=N\O	236187092	572735779	/nfs/dbraw/zinc/73/57/79/572735779.db2.gz	SHRNFZNVZJSWDW-GSVOUGTGSA-N	0	0	183.158	-1.052	10	30		AAEERN
CO[C@H](CO)[C@H](O)[C@H](O)[C@@H](O)C=O	308108509	572736762	/nfs/dbraw/zinc/73/67/62/572736762.db2.gz	LJJRZXQRUPLWJR-WNJXEPBRSA-N	0	0	194.183	-2.725	10	30		AAEERN
CO[C@H](CO)[C@H](O)[C@@H](O)[C@H](O)C=O	308108508	572737005	/nfs/dbraw/zinc/73/70/05/572737005.db2.gz	LJJRZXQRUPLWJR-JWXFUTCRSA-N	0	0	194.183	-2.725	10	30		AAEERN
CCOC(=O)C(=O)C=C(N)CO	117690663	572737578	/nfs/dbraw/zinc/73/75/78/572737578.db2.gz	ZOPHPWIYDGESSY-HYXAFXHYSA-N	0	0	173.168	-1.047	10	30		AAEERN
O=C[C@H](O)[C@](O)(F)C[C@@H](O)CO	308107952	572738019	/nfs/dbraw/zinc/73/80/19/572738019.db2.gz	IRFVZWJTQPLGEI-SRQIZXRXSA-N	0	0	182.147	-2.052	10	30		AAEERN
C#CCNCc1cn(CCO)nn1	85418707	572738863	/nfs/dbraw/zinc/73/88/63/572738863.db2.gz	XDGUCKCNKCLWEE-UHFFFAOYSA-N	0	0	180.211	-1.007	10	30		AAEERN
O[C@H]1C=C[C@@H](O)[C@H]2O[C@@]12C#C[C@@H]1CO1	306600782	572739005	/nfs/dbraw/zinc/73/90/05/572739005.db2.gz	UIUICYCXZXXMKB-SPFKKGSWSA-N	0	0	194.186	-1.182	10	30		AAEERN
C[C@](C#N)(CO)NN[C@@](C)(C#N)CO	238480844	572739076	/nfs/dbraw/zinc/73/90/76/572739076.db2.gz	DZQHXNRPPPKNIH-YUMQZZPRSA-N	0	0	198.226	-1.370	10	30		AAEERN
C[C@](C#N)(CO)NN[C@](C)(C#N)CO	238480827	572739920	/nfs/dbraw/zinc/73/99/20/572739920.db2.gz	DZQHXNRPPPKNIH-OCAPTIKFSA-N	0	0	198.226	-1.370	10	30		AAEERN
C=C[C@]1(O)[C@@H](OC)OC[C@H](O)[C@@H]1O	306772370	572747281	/nfs/dbraw/zinc/74/72/81/572747281.db2.gz	DLGBFIZTUKKQQJ-DKXJUACHSA-N	0	0	190.195	-1.372	10	30		AAEERN
CN(Cc1nc[nH]n1)/C(N)=N/O	70819241	572745774	/nfs/dbraw/zinc/74/57/74/572745774.db2.gz	JFVZKCGWPPMAJH-UHFFFAOYSA-N	0	0	170.176	-1.060	10	30		AAEERN
C[C@](O)(C=O)[C@@H](O)[C@](C)(O)CO	307901698	572746460	/nfs/dbraw/zinc/74/64/60/572746460.db2.gz	HGAMTTQRUCUQBN-DSYKOEDSSA-N	0	0	178.184	-1.960	10	30		AAEERN
C[C@](O)(C=O)[C@H](O)[C@](C)(O)CO	307901699	572746548	/nfs/dbraw/zinc/74/65/48/572746548.db2.gz	HGAMTTQRUCUQBN-LYFYHCNISA-N	0	0	178.184	-1.960	10	30		AAEERN
CO[C@H](C=O)C[C@H](O)[C@H](O)CO	307901626	572746709	/nfs/dbraw/zinc/74/67/09/572746709.db2.gz	GTRGGXHPHGVUDC-LYFYHCNISA-N	0	0	178.184	-1.696	10	30		AAEERN
C#CCNC(=O)[C@@H](C)N1CC(O)C1	70839443	572746798	/nfs/dbraw/zinc/74/67/98/572746798.db2.gz	LHAVBAYRGSTWOD-SSDOTTSWSA-N	0	0	182.223	-1.199	10	30		AAEERN
CO[C@H](C=O)C[C@@H](O)[C@H](O)CO	307901627	572748018	/nfs/dbraw/zinc/74/80/18/572748018.db2.gz	GTRGGXHPHGVUDC-RRKCRQDMSA-N	0	0	178.184	-1.696	10	30		AAEERN
C[C@H](O)[C@H](O)[C@H](O)C(O)(O)C=O	307904705	572749048	/nfs/dbraw/zinc/74/90/48/572749048.db2.gz	OBMZCXZLLMWTAD-YUPRTTJUSA-N	0	0	180.156	-3.031	10	30		AAEERN
NN=Cc1c(N)[nH]c(=O)[nH]c1=O	307909107	572750699	/nfs/dbraw/zinc/75/06/99/572750699.db2.gz	CMIFIEYVNXOXOP-UHFFFAOYSA-N	0	0	169.144	-1.237	10	30		AAEERN
COCCOCCC(=O)ONN	85495872	572750875	/nfs/dbraw/zinc/75/08/75/572750875.db2.gz	AMEUWVZOVJAYHB-UHFFFAOYSA-N	0	0	178.188	-1.039	10	30		AAEERN
N#CCN(CC#N)CCC(=O)ONN	85496359	572751207	/nfs/dbraw/zinc/75/12/07/572751207.db2.gz	YJRWHYOJHHHSBE-UHFFFAOYSA-N	0	0	197.198	-1.353	10	30		AAEERN
C=C[C@H]1O[C@H](O)[C@H](O)[C@H]1O	306795357	572751321	/nfs/dbraw/zinc/75/13/21/572751321.db2.gz	GJPUCOLNMLLFPH-MOJAZDJTSA-N	0	0	146.142	-1.389	10	30		AAEERN
CCN[C@H](C=O)[C@H](O)[C@H](O)CO	307909214	572752098	/nfs/dbraw/zinc/75/20/98/572752098.db2.gz	QXZUNNZWAKUUBS-QYNIQEEDSA-N	0	0	177.200	-2.123	10	30		AAEERN
C[S@](=O)C[C@H](O)[C@@H](O)[C@@H](O)C=O	238505122	572752486	/nfs/dbraw/zinc/75/24/86/572752486.db2.gz	VENDALUDJGCYTQ-VRBHNXHXSA-N	0	0	196.224	-2.354	10	30		AAEERN
C#CCNC(=O)C1(CO)COC1	306720369	572752794	/nfs/dbraw/zinc/75/27/94/572752794.db2.gz	ZMFPWXIFPFAPMA-UHFFFAOYSA-N	0	0	169.180	-1.255	10	30		AAEERN
CCN[C@H](C=O)[C@@H](O)[C@H](O)CO	307909213	572752965	/nfs/dbraw/zinc/75/29/65/572752965.db2.gz	QXZUNNZWAKUUBS-FSDSQADBSA-N	0	0	177.200	-2.123	10	30		AAEERN
NNOC(=O)CCN1CCOCC1	85496309	572753085	/nfs/dbraw/zinc/75/30/85/572753085.db2.gz	HAXSTTPPHFRJRQ-UHFFFAOYSA-N	0	0	189.215	-1.370	10	30		AAEERN
NNOC(=O)CCn1ncccc1=O	85497408	572754129	/nfs/dbraw/zinc/75/41/29/572754129.db2.gz	JMWNFWZMUPXNII-UHFFFAOYSA-N	0	0	198.182	-1.445	10	30		AAEERN
NNOC(=O)CCn1cnccc1=O	85497463	572754143	/nfs/dbraw/zinc/75/41/43/572754143.db2.gz	VZTIERXGXXNQGH-UHFFFAOYSA-N	0	0	198.182	-1.445	10	30		AAEERN
N#Cc1ncn(CCC(=O)ONN)n1	85497448	572754720	/nfs/dbraw/zinc/75/47/20/572754720.db2.gz	ZIOSNPIIVYHPLV-UHFFFAOYSA-N	0	0	196.170	-1.539	10	30		AAEERN
CN(CCC(=O)ONN)CC(N)=O	85496485	572754880	/nfs/dbraw/zinc/75/48/80/572754880.db2.gz	CVJGEHCDNOFCHZ-UHFFFAOYSA-N	0	0	190.203	-2.285	10	30		AAEERN
NNOC(=O)CCN1CCCC1=O	85497300	572754950	/nfs/dbraw/zinc/75/49/50/572754950.db2.gz	SYEBNVPJTOEWET-UHFFFAOYSA-N	0	0	187.199	-1.080	10	30		AAEERN
NOC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O	308114492	572755076	/nfs/dbraw/zinc/75/50/76/572755076.db2.gz	SSTVTHKSTRLFFP-VANKVMQKSA-N	0	0	195.171	-3.481	10	30		AAEERN
NNOC(=O)CCN1CCOC1=O	85497349	572755147	/nfs/dbraw/zinc/75/51/47/572755147.db2.gz	UGKJUZDZKXFCOU-UHFFFAOYSA-N	0	0	189.171	-1.250	10	30		AAEERN
NOC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	308114491	572755345	/nfs/dbraw/zinc/75/53/45/572755345.db2.gz	SSTVTHKSTRLFFP-AZGQCCRYSA-N	0	0	195.171	-3.481	10	30		AAEERN
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O[C@@H]1C	308116588	572755549	/nfs/dbraw/zinc/75/55/49/572755549.db2.gz	AMMSSLHSJPDCCL-ZDJZFTHGSA-N	0	0	192.211	-1.763	10	30		AAEERN
NNOC(=O)CCn1cccnc1=O	85497298	572756205	/nfs/dbraw/zinc/75/62/05/572756205.db2.gz	BFAKXYXQUWVRDO-UHFFFAOYSA-N	0	0	198.182	-1.445	10	30		AAEERN
NNOC(=O)CCn1cncn1	85497311	572756410	/nfs/dbraw/zinc/75/64/10/572756410.db2.gz	ZOLXBGRNCUSTRH-UHFFFAOYSA-N	0	0	171.160	-1.410	10	30		AAEERN
CO[C@H](O[C@@H](C=O)CO)[C@H](O)C=O	308114861	572757052	/nfs/dbraw/zinc/75/70/52/572757052.db2.gz	STOVDCYPCVBWCX-RRKCRQDMSA-N	0	0	192.167	-1.905	10	30		AAEERN
CO[C@H](C=O)[C@H](O)[C@H](OC)[C@@H](C)O	308113997	572757086	/nfs/dbraw/zinc/75/70/86/572757086.db2.gz	RSLLMRKKPRKJNB-OOJXKGFFSA-N	0	0	192.211	-1.043	10	30		AAEERN
CO[C@H](C=O)[C@H](O)[C@@H](OC)[C@H](C)O	308113998	572757187	/nfs/dbraw/zinc/75/71/87/572757187.db2.gz	RSLLMRKKPRKJNB-YWIQKCBGSA-N	0	0	192.211	-1.043	10	30		AAEERN
C#CCCC(=O)NOCC(N)=O	236211843	572758965	/nfs/dbraw/zinc/75/89/65/572758965.db2.gz	MIERPXUSLDXVMM-UHFFFAOYSA-N	0	0	170.168	-1.067	10	30		AAEERN
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@H]1O[C@H]1C	308116585	572760206	/nfs/dbraw/zinc/76/02/06/572760206.db2.gz	AMMSSLHSJPDCCL-RWBPMGAUSA-N	0	0	192.211	-1.763	10	30		AAEERN
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O[C@H]1C	308116584	572761369	/nfs/dbraw/zinc/76/13/69/572761369.db2.gz	AMMSSLHSJPDCCL-KVHXAGQOSA-N	0	0	192.211	-1.763	10	30		AAEERN
O=C[C@H](O)[C@@H](F)[C@H](O)[C@@H](O)CO	307913987	572761397	/nfs/dbraw/zinc/76/13/97/572761397.db2.gz	RMHCJIQOFXULDL-UNTFVMJOSA-N	0	0	182.147	-2.402	10	30		AAEERN
C=C[C@H](OC)[C@H](O)[C@H](O)CO	307914392	572761582	/nfs/dbraw/zinc/76/15/82/572761582.db2.gz	AXBNKTJXPVFKCT-DSYKOEDSSA-N	0	0	162.185	-1.099	10	30		AAEERN
O=C([O-])C#CCN1CC[NH2+]CC1	141635311	572761601	/nfs/dbraw/zinc/76/16/01/572761601.db2.gz	QNNOXNDUPDUGTC-UHFFFAOYSA-N	0	0	168.196	-1.020	10	30		AAEERN
NN=C(C=O)C=C(CC=O)NN	307913608	572761659	/nfs/dbraw/zinc/76/16/59/572761659.db2.gz	PTOYCIPXHJMMPN-VTBWALSUSA-N	0	0	170.172	-1.206	10	30		AAEERN
OC[C@@H]1OC(=NO)[C@H](O)[C@H]1O	307914346	572762711	/nfs/dbraw/zinc/76/27/11/572762711.db2.gz	AVHYWFZJLLOYOD-YVZJFKFKSA-N	0	0	163.129	-2.113	10	30		AAEERN
OC[C@@H]1OC(=NO)[C@@H](O)[C@@H]1O	307914340	572762824	/nfs/dbraw/zinc/76/28/24/572762824.db2.gz	AVHYWFZJLLOYOD-NUNKFHFFSA-N	0	0	163.129	-2.113	10	30		AAEERN
OC[C@@H]1OC(=NO)[C@@H](O)[C@H]1O	307914338	572762930	/nfs/dbraw/zinc/76/29/30/572762930.db2.gz	AVHYWFZJLLOYOD-HZLVTQRSSA-N	0	0	163.129	-2.113	10	30		AAEERN
CCC/N=C\[C@H](O)[C@@H](O)[C@H](O)CO	308122510	572765832	/nfs/dbraw/zinc/76/58/32/572765832.db2.gz	OUUBPHWRWRWNPW-JHZRYDQESA-N	0	0	191.227	-1.458	10	30		AAEERN
C=C[C@H](OC)[C@@H](O)[C@@H](O)CO	307914391	572763182	/nfs/dbraw/zinc/76/31/82/572763182.db2.gz	AXBNKTJXPVFKCT-ACZMJKKPSA-N	0	0	162.185	-1.099	10	30		AAEERN
C=C[C@H](OC)[C@@H](O)[C@H](O)CO	307914394	572763903	/nfs/dbraw/zinc/76/39/03/572763903.db2.gz	AXBNKTJXPVFKCT-VQVTYTSYSA-N	0	0	162.185	-1.099	10	30		AAEERN
C=C[C@H](OC)[C@H](O)[C@@H](O)CO	307914393	572763991	/nfs/dbraw/zinc/76/39/91/572763991.db2.gz	AXBNKTJXPVFKCT-LYFYHCNISA-N	0	0	162.185	-1.099	10	30		AAEERN
C#CCN(CCO)CC(N)=O	307912356	572764055	/nfs/dbraw/zinc/76/40/55/572764055.db2.gz	XPDOWAIRWGBZSL-UHFFFAOYSA-N	0	0	156.185	-1.601	10	30		AAEERN
OC[C@@H]1OC(=NO)[C@H](O)[C@@H]1O	307914343	572764282	/nfs/dbraw/zinc/76/42/82/572764282.db2.gz	AVHYWFZJLLOYOD-PZGQECOJSA-N	0	0	163.129	-2.113	10	30		AAEERN
N#C[C@H](N)[C@H](O)[C@H](O)[C@@H](O)CO	307915887	572765266	/nfs/dbraw/zinc/76/52/66/572765266.db2.gz	KPYSOEIBJBHDPC-OMMKOOBNSA-N	0	0	176.172	-3.088	10	30		AAEERN
C[C@H](O)CN(CCO)C(N)=NO	308121742	572765308	/nfs/dbraw/zinc/76/53/08/572765308.db2.gz	QSZKDUHVEPBTAE-YFKPBYRVSA-N	0	0	177.204	-1.635	10	30		AAEERN
N#C[C@H](N)[C@H](O)[C@@H](O)[C@H](O)CO	307915886	572765676	/nfs/dbraw/zinc/76/56/76/572765676.db2.gz	KPYSOEIBJBHDPC-FSIIMWSLSA-N	0	0	176.172	-3.088	10	30		AAEERN
C[C@@H](O)CN(CCO)C(N)=NO	308121741	572765707	/nfs/dbraw/zinc/76/57/07/572765707.db2.gz	QSZKDUHVEPBTAE-RXMQYKEDSA-N	0	0	177.204	-1.635	10	30		AAEERN
COC[C@@H](O)[C@@H](O)[C@H](C=O)OC	307915814	572765815	/nfs/dbraw/zinc/76/58/15/572765815.db2.gz	JYZUQEOEGQFQEA-DSYKOEDSSA-N	0	0	178.184	-1.432	10	30		AAEERN
CC(=O)N[C@@H]([C@H](O)C=O)[C@@H](C)O	307915365	572766631	/nfs/dbraw/zinc/76/66/31/572766631.db2.gz	YKZJWXNJUUALKX-QPPQHZFASA-N	0	0	175.184	-1.568	10	30		AAEERN
CC(=O)N[C@H]([C@H](C)O)[C@H](O)C=O	307915366	572766655	/nfs/dbraw/zinc/76/66/55/572766655.db2.gz	YKZJWXNJUUALKX-UBKIQSJTSA-N	0	0	175.184	-1.568	10	30		AAEERN
CCC/N=C/[C@H](O)[C@@H](O)[C@H](O)CO	308122511	572767474	/nfs/dbraw/zinc/76/74/74/572767474.db2.gz	OUUBPHWRWRWNPW-NLCXAQIYSA-N	0	0	191.227	-1.458	10	30		AAEERN
C=C1[C@H](O)[C@H](O)[C@@H](O)[C@H]1NC(C)=O	307756275	572768042	/nfs/dbraw/zinc/76/80/42/572768042.db2.gz	HLKVTDNDMSAXAI-XAMCCFCMSA-N	0	0	187.195	-1.856	10	30		AAEERN
C=C[C@H](O)[C@H](O)[C@@H](O)C=NO	307918580	572768487	/nfs/dbraw/zinc/76/84/87/572768487.db2.gz	DXDIXUGZSDRZGN-ZLUOBGJFSA-N	0	0	161.157	-1.285	10	30		AAEERN
C=C[C@H](O)[C@@H](O)[C@@H](O)C=NO	307918577	572768523	/nfs/dbraw/zinc/76/85/23/572768523.db2.gz	DXDIXUGZSDRZGN-HCWXCVPCSA-N	0	0	161.157	-1.285	10	30		AAEERN
C=C[C@H](O)[C@H](O)[C@H](O)C=NO	307918578	572769662	/nfs/dbraw/zinc/76/96/62/572769662.db2.gz	DXDIXUGZSDRZGN-JKUQZMGJSA-N	0	0	161.157	-1.285	10	30		AAEERN
C=C[C@H](O)[C@@H](O)[C@H](O)C=NO	307918579	572769713	/nfs/dbraw/zinc/76/97/13/572769713.db2.gz	DXDIXUGZSDRZGN-KVQBGUIXSA-N	0	0	161.157	-1.285	10	30		AAEERN
ON=C1OC[C@H](O)[C@H](O)[C@H]1O	307931911	572771164	/nfs/dbraw/zinc/77/11/64/572771164.db2.gz	VVHMPHDSCSTZAB-YVZJFKFKSA-N	0	0	163.129	-2.113	10	30		AAEERN
CON=CC[C@@H](O)[C@H](O)CO	307925027	572771463	/nfs/dbraw/zinc/77/14/63/572771463.db2.gz	PKXXVMRLQIQRTI-PHDIDXHHSA-N	0	0	163.173	-1.277	10	30		AAEERN
CON=CC[C@H](O)[C@H](O)CO	307925026	572773301	/nfs/dbraw/zinc/77/33/01/572773301.db2.gz	PKXXVMRLQIQRTI-NTSWFWBYSA-N	0	0	163.173	-1.277	10	30		AAEERN
CON=CC[C@@H](O)[C@@H](O)CO	307925028	572772216	/nfs/dbraw/zinc/77/22/16/572772216.db2.gz	PKXXVMRLQIQRTI-RITPCOANSA-N	0	0	163.173	-1.277	10	30		AAEERN
CON=CC[C@H](O)[C@@H](O)CO	307925029	572773338	/nfs/dbraw/zinc/77/33/38/572773338.db2.gz	PKXXVMRLQIQRTI-WDSKDSINSA-N	0	0	163.173	-1.277	10	30		AAEERN
CC[C@H]([C@H](O)C=O)[C@@H](O)[C@H](O)CO	308117840	572775805	/nfs/dbraw/zinc/77/58/05/572775805.db2.gz	XLRMZKUYIOCWFI-WCTZXXKLSA-N	0	0	192.211	-1.714	10	30		AAEERN
COC(=O)[C@@H](O)CN(C)CC#N	307928502	572776769	/nfs/dbraw/zinc/77/67/69/572776769.db2.gz	ALUJIQFHVXNZQX-LURJTMIESA-N	0	0	172.184	-1.024	10	30		AAEERN
CC[C@H]([C@H](O)C=O)[C@H](O)[C@H](O)CO	308117841	572777645	/nfs/dbraw/zinc/77/76/45/572777645.db2.gz	XLRMZKUYIOCWFI-XUTVFYLZSA-N	0	0	192.211	-1.714	10	30		AAEERN
C[C@H](CC=O)[C@H](O)[C@H](O)[C@@H](O)CO	308117809	572777706	/nfs/dbraw/zinc/77/77/06/572777706.db2.gz	XGXJQBDIYIYQPZ-VGRMVHKJSA-N	0	0	192.211	-1.714	10	30		AAEERN
CCNC(=O)C[C@@H](C#N)NCCO	85625380	572777962	/nfs/dbraw/zinc/77/79/62/572777962.db2.gz	BGKNXIWYUGJRMZ-ZETCQYMHSA-N	0	0	185.227	-1.013	10	30		AAEERN
C[C@H](CC=O)[C@H](O)[C@@H](O)[C@H](O)CO	308117808	572778262	/nfs/dbraw/zinc/77/82/62/572778262.db2.gz	XGXJQBDIYIYQPZ-NGJRWZKOSA-N	0	0	192.211	-1.714	10	30		AAEERN
CNC(=O)C[C@H](C#N)NCCO	85624670	572778349	/nfs/dbraw/zinc/77/83/49/572778349.db2.gz	DDBFYNRASMOSOA-ZCFIWIBFSA-N	0	0	171.200	-1.403	10	30		AAEERN
C[C@@H](NC(N)=[NH2+])[C@H](N)C(=O)[O-]	141516291	572778725	/nfs/dbraw/zinc/77/87/25/572778725.db2.gz	KVMBYCOEANMYOZ-GBXIJSLDSA-N	0	0	160.177	-1.940	10	30		AAEERN
CC[C@H]([C@H](O)C=O)[C@H](O)[C@@H](O)CO	308117839	572778649	/nfs/dbraw/zinc/77/86/49/572778649.db2.gz	XLRMZKUYIOCWFI-NGJRWZKOSA-N	0	0	192.211	-1.714	10	30		AAEERN
N#C[C@@H](CC(N)=O)NCCO	85623628	572778856	/nfs/dbraw/zinc/77/88/56/572778856.db2.gz	LIZFQCLFKQMDIH-RXMQYKEDSA-N	0	0	157.173	-1.664	10	30		AAEERN
COCCN[C@@H](C#N)CC(N)=O	85623620	572779001	/nfs/dbraw/zinc/77/90/01/572779001.db2.gz	GSNXXAKRFDVPJI-ZCFIWIBFSA-N	0	0	171.200	-1.010	10	30		AAEERN
NN=C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	308120288	572779543	/nfs/dbraw/zinc/77/95/43/572779543.db2.gz	GBNXMEVVZBZIAC-FSIIMWSLSA-N	0	0	194.187	-3.633	10	30		AAEERN
N#C[C@H](CC(N)=O)NCCO	85623625	572779627	/nfs/dbraw/zinc/77/96/27/572779627.db2.gz	LIZFQCLFKQMDIH-YFKPBYRVSA-N	0	0	157.173	-1.664	10	30		AAEERN
CCNC(=O)C[C@H](C#N)NCCO	85625381	572779805	/nfs/dbraw/zinc/77/98/05/572779805.db2.gz	BGKNXIWYUGJRMZ-SSDOTTSWSA-N	0	0	185.227	-1.013	10	30		AAEERN
N#C[C@H](CC(N)=O)NCCCO	85623629	572779835	/nfs/dbraw/zinc/77/98/35/572779835.db2.gz	ARVFDABJFULUDI-LURJTMIESA-N	0	0	171.200	-1.274	10	30		AAEERN
C=CC[C@H](O)[C@H](O)[C@@H](O)CO	307928986	572780081	/nfs/dbraw/zinc/78/00/81/572780081.db2.gz	UGFVKDFCBKARNH-ACZMJKKPSA-N	0	0	162.185	-1.363	10	30		AAEERN
NN=C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	308120287	572780265	/nfs/dbraw/zinc/78/02/65/572780265.db2.gz	GBNXMEVVZBZIAC-BGPJRJDNSA-N	0	0	194.187	-3.633	10	30		AAEERN
NN=C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	308120289	572780316	/nfs/dbraw/zinc/78/03/16/572780316.db2.gz	GBNXMEVVZBZIAC-KCDKBNATSA-N	0	0	194.187	-3.633	10	30		AAEERN
CNC(=O)C[C@H](C#N)NCCCO	85624679	572780407	/nfs/dbraw/zinc/78/04/07/572780407.db2.gz	IEGFSMIJZXIJAY-SSDOTTSWSA-N	0	0	185.227	-1.013	10	30		AAEERN
N#C[C@@H](CC(N)=O)NCCCO	85623632	572780698	/nfs/dbraw/zinc/78/06/98/572780698.db2.gz	ARVFDABJFULUDI-ZCFIWIBFSA-N	0	0	171.200	-1.274	10	30		AAEERN
COCCN[C@H](C#N)CC(N)=O	85623618	572781221	/nfs/dbraw/zinc/78/12/21/572781221.db2.gz	GSNXXAKRFDVPJI-LURJTMIESA-N	0	0	171.200	-1.010	10	30		AAEERN
NC(=O)CC[C@@H]([NH2+]CC=O)C(=O)[O-]	238536995	572783175	/nfs/dbraw/zinc/78/31/75/572783175.db2.gz	COEUYNGYFHAGER-RXMQYKEDSA-N	0	0	188.183	-1.506	10	30		AAEERN
ON=C1OC[C@H](O)[C@@H](O)[C@@H]1O	307931909	572783574	/nfs/dbraw/zinc/78/35/74/572783574.db2.gz	VVHMPHDSCSTZAB-NUNKFHFFSA-N	0	0	163.129	-2.113	10	30		AAEERN
CN(C)C(=O)C[C@@H](C#N)NCCO	85627850	572781659	/nfs/dbraw/zinc/78/16/59/572781659.db2.gz	TYYINVRZLGCUTL-ZETCQYMHSA-N	0	0	185.227	-1.061	10	30		AAEERN
CNC(=O)C[C@@H](C#N)NCCO	85624668	572781805	/nfs/dbraw/zinc/78/18/05/572781805.db2.gz	DDBFYNRASMOSOA-LURJTMIESA-N	0	0	171.200	-1.403	10	30		AAEERN
C#CC(=O)NC(CO)(CO)CO	236484512	572781956	/nfs/dbraw/zinc/78/19/56/572781956.db2.gz	IAIUOROTHDSMRP-UHFFFAOYSA-N	0	0	173.168	-2.549	10	30		AAEERN
CN(C)C(=O)C[C@H](C#N)NCCO	85627853	572781972	/nfs/dbraw/zinc/78/19/72/572781972.db2.gz	TYYINVRZLGCUTL-SSDOTTSWSA-N	0	0	185.227	-1.061	10	30		AAEERN
C#CCC(=O)NC(CO)(CO)CO	236485041	572782355	/nfs/dbraw/zinc/78/23/55/572782355.db2.gz	OIZWVDOIIKPUBB-UHFFFAOYSA-N	0	0	187.195	-2.158	10	30		AAEERN
C#C[C@]1(O)[C@@H](OC)O[C@H](CO)[C@H]1O	306813817	572782840	/nfs/dbraw/zinc/78/28/40/572782840.db2.gz	HXEOOZARQNQZPL-OOJXKGFFSA-N	0	0	188.179	-1.925	10	30		AAEERN
ON=C1OC[C@H](O)[C@H](O)[C@@H]1O	307931908	572783154	/nfs/dbraw/zinc/78/31/54/572783154.db2.gz	VVHMPHDSCSTZAB-HZLVTQRSSA-N	0	0	163.129	-2.113	10	30		AAEERN
ON=C1OC[C@H](O)[C@@H](O)[C@H]1O	307931910	572783448	/nfs/dbraw/zinc/78/34/48/572783448.db2.gz	VVHMPHDSCSTZAB-PZGQECOJSA-N	0	0	163.129	-2.113	10	30		AAEERN
O=C(CS)NC(CO)(CO)CO	236486892	572784749	/nfs/dbraw/zinc/78/47/49/572784749.db2.gz	JSYYQNFKEQZZJI-UHFFFAOYSA-N	0	0	195.240	-2.252	10	30		AAEERN
C#CCCC(=O)NC[C@H](O)CO	236508886	572793767	/nfs/dbraw/zinc/79/37/67/572793767.db2.gz	XYTXYSVDLVRSMY-ZETCQYMHSA-N	0	0	171.196	-1.131	10	30		AAEERN
C=C1O[C@H](OC)[C@@H](O)[C@@H](O)[C@H]1O	306835553	572785300	/nfs/dbraw/zinc/78/53/00/572785300.db2.gz	RMBYUEIYCAYMIM-AXMZGBSTSA-N	0	0	176.168	-1.415	10	30		AAEERN
N#CCNC(CO)(CO)CO	236493790	572785718	/nfs/dbraw/zinc/78/57/18/572785718.db2.gz	XSJIEMVCXAMZPJ-UHFFFAOYSA-N	0	0	160.173	-2.185	10	30		AAEERN
O=C[C@H](O)C(CO)CO	196555906	572786023	/nfs/dbraw/zinc/78/60/23/572786023.db2.gz	IORVJCLZDRVNNF-YFKPBYRVSA-N	0	0	134.131	-1.853	10	30		AAEERN
C=C[C@H](O)[C@@H](O)[C@@H](O)C(=C)CO	307932048	572786076	/nfs/dbraw/zinc/78/60/76/572786076.db2.gz	FFRQOBZGQZDUOC-BIIVOSGPSA-N	0	0	174.196	-1.196	10	30		AAEERN
O=C[C@@H](O)C(CO)CO	196555895	572786818	/nfs/dbraw/zinc/78/68/18/572786818.db2.gz	IORVJCLZDRVNNF-RXMQYKEDSA-N	0	0	134.131	-1.853	10	30		AAEERN
N#CCNC(=O)C(=O)NCCCCO	236491195	572787210	/nfs/dbraw/zinc/78/72/10/572787210.db2.gz	GSLCQARCEGLONA-UHFFFAOYSA-N	0	0	199.210	-1.485	10	30		AAEERN
COC(=O)C#C[C@H](O)[C@@H](C)O	307744306	572787285	/nfs/dbraw/zinc/78/72/85/572787285.db2.gz	OIKNYUSXHWRCMU-RITPCOANSA-N	0	0	158.153	-1.096	10	30		AAEERN
Cn1nnc(C#CCCO)n1	306848622	572788685	/nfs/dbraw/zinc/78/86/85/572788685.db2.gz	MTBWNFSIBLWVNG-UHFFFAOYSA-N	0	0	152.157	-1.056	10	30		AAEERN
CO[C@@H](C=O)[C@H](O)CO	141638997	572790205	/nfs/dbraw/zinc/79/02/05/572790205.db2.gz	FSTGAEAFVPALRA-UHNVWZDZSA-N	0	0	134.131	-1.447	10	30		AAEERN
C=C1OC[C@H](O)[C@H](O)[C@H]1O	307743035	572790407	/nfs/dbraw/zinc/79/04/07/572790407.db2.gz	LMVLBMPRWRCURB-ZLUOBGJFSA-N	0	0	146.142	-1.387	10	30		AAEERN
C=CCNC(=O)[C@H](O)CC(N)=O	238552459	572790773	/nfs/dbraw/zinc/79/07/73/572790773.db2.gz	VQCYRCLCEUVPTD-RXMQYKEDSA-N	0	0	172.184	-1.475	10	30		AAEERN
N#CCC[NH2+][C@H](CC(N)=O)C(=O)[O-]	238552329	572791421	/nfs/dbraw/zinc/79/14/21/572791421.db2.gz	WLMYHBKBXYDTEC-RXMQYKEDSA-N	0	0	185.183	-1.182	10	30		AAEERN
C=C[C@](O)(CO)[C@@H](O)[C@@H](O)CO	307934335	572792950	/nfs/dbraw/zinc/79/29/50/572792950.db2.gz	FZWMIWLTOYKUCG-ACZMJKKPSA-N	0	0	178.184	-2.390	10	30		AAEERN
C=C[C@@](O)(CO)[C@@H]1C[C@@H](O)[C@@H](O)O1	307752730	572793672	/nfs/dbraw/zinc/79/36/72/572793672.db2.gz	SNDQFJSEHXRMSN-VGRMVHKJSA-N	0	0	190.195	-1.636	10	30		AAEERN
N#CC1(C(=O)NC[C@H](O)CO)CC1	236508671	572796133	/nfs/dbraw/zinc/79/61/33/572796133.db2.gz	WZNSIKZNZHWSEH-LURJTMIESA-N	0	0	184.195	-1.240	10	30		AAEERN
COC(=O)C#C[C@H](O)[C@H](C)O	307744307	572796752	/nfs/dbraw/zinc/79/67/52/572796752.db2.gz	OIKNYUSXHWRCMU-WDSKDSINSA-N	0	0	158.153	-1.096	10	30		AAEERN
O=C[C@@H](O)[C@H](O)[C@H](O)[C@H](S)CO	307936226	572796892	/nfs/dbraw/zinc/79/68/92/572796892.db2.gz	IJJLRUSZMLMXCN-ARQDHWQXSA-N	0	0	196.224	-2.441	10	30		AAEERN
C=C[C@H](O)[C@@H](O)[C@H](O)[C@@H](C)O	307742612	572797426	/nfs/dbraw/zinc/79/74/26/572797426.db2.gz	VQRLRZICBRKMFJ-XZBKPIIZSA-N	0	0	162.185	-1.364	10	30		AAEERN
CC(=O)NCCOCC(=O)NO	307939221	572799383	/nfs/dbraw/zinc/79/93/83/572799383.db2.gz	AUAAMJFUMORGRO-UHFFFAOYSA-N	0	0	176.172	-1.356	10	30		AAEERN
C#CCON[C@@H]1CC(=O)NC1=O	307707610	572799625	/nfs/dbraw/zinc/79/96/25/572799625.db2.gz	HOEGKJYDHHIHSK-RXMQYKEDSA-N	0	0	168.152	-1.444	10	30		AAEERN
C=C(C[NH2+]C[C@@H](O)CO)C(=O)[O-]	236515409	572799903	/nfs/dbraw/zinc/79/99/03/572799903.db2.gz	FVXJENLNHAEKPA-ZCFIWIBFSA-N	0	0	175.184	-1.430	10	30		AAEERN
COC(=O)C#C[C@@H](O)[C@@H](C)O	307744305	572800649	/nfs/dbraw/zinc/80/06/49/572800649.db2.gz	OIKNYUSXHWRCMU-PHDIDXHHSA-N	0	0	158.153	-1.096	10	30		AAEERN
C#C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=C	307940492	572802290	/nfs/dbraw/zinc/80/22/90/572802290.db2.gz	WIZUKANLWZUSQK-OSMVPFSASA-N	0	0	172.180	-1.751	10	30		AAEERN
C=CCNC(=O)C[C@@H](O)C(N)=O	238555549	572802490	/nfs/dbraw/zinc/80/24/90/572802490.db2.gz	SRPBOMCXWAHIET-RXMQYKEDSA-N	0	0	172.184	-1.475	10	30		AAEERN
C=CCN1CCN[C@@H](CC(N)=O)C1=O	238553875	572803312	/nfs/dbraw/zinc/80/33/12/572803312.db2.gz	IAJAZKISKBWXBM-ZETCQYMHSA-N	0	0	197.238	-1.152	10	30		AAEERN
C#CCCC(=O)NC[C@@H](O)CO	236513455	572803610	/nfs/dbraw/zinc/80/36/10/572803610.db2.gz	XYTXYSVDLVRSMY-SSDOTTSWSA-N	0	0	171.196	-1.131	10	30		AAEERN
N#CC1(C(=O)NC[C@@H](O)CO)CC1	236513390	572804306	/nfs/dbraw/zinc/80/43/06/572804306.db2.gz	WZNSIKZNZHWSEH-ZCFIWIBFSA-N	0	0	184.195	-1.240	10	30		AAEERN
C#CCC(=O)N(CCO)CCO	236512974	572805050	/nfs/dbraw/zinc/80/50/50/572805050.db2.gz	FVZZQKMPBBGILV-UHFFFAOYSA-N	0	0	171.196	-1.177	10	30		AAEERN
OC[C@H](O)[C@H](O)[C@@H](O)CC=NO	307941688	572805200	/nfs/dbraw/zinc/80/52/00/572805200.db2.gz	CNFVYZXVLSSVFU-HCWXCVPCSA-N	0	0	179.172	-2.089	10	30		AAEERN
OC[C@H](O)[C@H](O)[C@H](O)CC=NO	307941691	572805209	/nfs/dbraw/zinc/80/52/09/572805209.db2.gz	CNFVYZXVLSSVFU-NGJCXOISSA-N	0	0	179.172	-2.089	10	30		AAEERN
COC1CN(C(=O)CC(N)=NO)C1	308132885	572805211	/nfs/dbraw/zinc/80/52/11/572805211.db2.gz	GEKHDJFLXWPKSR-UHFFFAOYSA-N	0	0	187.199	-1.020	10	30		AAEERN
OC[C@H](O)[C@@H](O)[C@@H](O)CC=NO	307941703	572806486	/nfs/dbraw/zinc/80/64/86/572806486.db2.gz	CNFVYZXVLSSVFU-ZLUOBGJFSA-N	0	0	179.172	-2.089	10	30		AAEERN
C#CCONCC(=O)NC	306824950	572806583	/nfs/dbraw/zinc/80/65/83/572806583.db2.gz	VVEPKQRCJNKLFW-UHFFFAOYSA-N	0	0	142.158	-1.113	10	30		AAEERN
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=NN	307941900	572807291	/nfs/dbraw/zinc/80/72/91/572807291.db2.gz	PFLWIKNSIJUAMW-KCDKBNATSA-N	0	0	178.188	-2.606	10	30		AAEERN
C=C(C[NH2+]CCNC(N)=O)C(=O)[O-]	236230640	572807399	/nfs/dbraw/zinc/80/73/99/572807399.db2.gz	YERVHNPYBHNLBS-UHFFFAOYSA-N	0	0	187.199	-1.115	10	30		AAEERN
OC[C@H](O)[C@@H](O)[C@H](O)CC=NO	307941697	572807562	/nfs/dbraw/zinc/80/75/62/572807562.db2.gz	CNFVYZXVLSSVFU-SRQIZXRXSA-N	0	0	179.172	-2.089	10	30		AAEERN
N#CCC(=O)OC[C@H]([NH3+])C(=O)[O-]	307942509	572808599	/nfs/dbraw/zinc/80/85/99/572808599.db2.gz	DDRUSUPFXZCMSN-BYPYZUCNSA-N	0	0	172.140	-1.145	10	30		AAEERN
C[C@@H](O)CN(CCO)CC(N)=NO	308137466	572808693	/nfs/dbraw/zinc/80/86/93/572808693.db2.gz	JEFJNZNMNCWXIH-ZCFIWIBFSA-N	0	0	191.231	-1.592	10	30		AAEERN
CON=C[C@H](O)[C@@H](O)[C@H](O)CO	307942619	572809008	/nfs/dbraw/zinc/80/90/08/572809008.db2.gz	DIECXUFCUPHXQL-KVQBGUIXSA-N	0	0	179.172	-2.306	10	30		AAEERN
CON=C[C@H](O)[C@H](O)[C@@H](O)CO	307942621	572809802	/nfs/dbraw/zinc/80/98/02/572809802.db2.gz	DIECXUFCUPHXQL-ZLUOBGJFSA-N	0	0	179.172	-2.306	10	30		AAEERN
C=C(C[N@@H+](C)C(CO)CO)C(=O)[O-]	308137196	572809940	/nfs/dbraw/zinc/80/99/40/572809940.db2.gz	IUOSZYOOJMDQTL-UHFFFAOYSA-N	0	0	189.211	-1.088	10	30		AAEERN
C[C@H](O)CN(CCO)CC(N)=NO	308137463	572810203	/nfs/dbraw/zinc/81/02/03/572810203.db2.gz	JEFJNZNMNCWXIH-LURJTMIESA-N	0	0	191.231	-1.592	10	30		AAEERN
CC(=O)NCCN(C)C(N)=NO	308137203	572810451	/nfs/dbraw/zinc/81/04/51/572810451.db2.gz	IVCFTAZMDRFGDS-UHFFFAOYSA-N	0	0	174.204	-1.242	10	30		AAEERN
CON=C[C@H](O)[C@H](O)[C@H](O)CO	307942617	572810666	/nfs/dbraw/zinc/81/06/66/572810666.db2.gz	DIECXUFCUPHXQL-JKUQZMGJSA-N	0	0	179.172	-2.306	10	30		AAEERN
N#CCC(=O)OC[C@@H]([NH3+])C(=O)[O-]	307942510	572810736	/nfs/dbraw/zinc/81/07/36/572810736.db2.gz	DDRUSUPFXZCMSN-SCSAIBSYSA-N	0	0	172.140	-1.145	10	30		AAEERN
CON=C[C@H](O)[C@@H](O)[C@@H](O)CO	307942615	572810820	/nfs/dbraw/zinc/81/08/20/572810820.db2.gz	DIECXUFCUPHXQL-HCWXCVPCSA-N	0	0	179.172	-2.306	10	30		AAEERN
C=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(N)=O	238556543	572813247	/nfs/dbraw/zinc/81/32/47/572813247.db2.gz	HJTHGZDGBUEUMU-UNTFVMJOSA-N	0	0	191.183	-2.899	10	30		AAEERN
C=CCN1CCN[C@H](CC(N)=O)C1=O	238556550	572813238	/nfs/dbraw/zinc/81/32/38/572813238.db2.gz	IAJAZKISKBWXBM-SSDOTTSWSA-N	0	0	197.238	-1.152	10	30		AAEERN
NN=C(CO)c1cc(CO)[nH]n1	307945547	572815095	/nfs/dbraw/zinc/81/50/95/572815095.db2.gz	ZIRCKCYXPXUTMI-UHFFFAOYSA-N	0	0	170.172	-1.443	10	30		AAEERN
N#CCC[NH2+][C@@H](CC(N)=O)C(=O)[O-]	238555337	572815172	/nfs/dbraw/zinc/81/51/72/572815172.db2.gz	WLMYHBKBXYDTEC-YFKPBYRVSA-N	0	0	185.183	-1.182	10	30		AAEERN
C=C1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1O	306858798	572815553	/nfs/dbraw/zinc/81/55/53/572815553.db2.gz	ZZGPOUNZJXAGLM-XZBKPIIZSA-N	0	0	176.168	-2.026	10	30		AAEERN
COC[C@H](O)CN1CCNC[C@@H]1C#N	85804475	572815644	/nfs/dbraw/zinc/81/56/44/572815644.db2.gz	UJUKUIZBAMJZCC-DTWKUNHWSA-N	0	0	199.254	-1.209	10	30		AAEERN
COC[C@@H](O)CN1CCNC[C@@H]1C#N	85804480	572815776	/nfs/dbraw/zinc/81/57/76/572815776.db2.gz	UJUKUIZBAMJZCC-IUCAKERBSA-N	0	0	199.254	-1.209	10	30		AAEERN
N#C[C@H]1CNCCN1CCOCCO	85804639	572816933	/nfs/dbraw/zinc/81/69/33/572816933.db2.gz	FVOVGDYIZZCUCT-VIFPVBQESA-N	0	0	199.254	-1.207	10	30		AAEERN
C#C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	308135365	572817782	/nfs/dbraw/zinc/81/77/82/572817782.db2.gz	ZNMTVFMMLWPZEC-VZFHVOOUSA-N	0	0	176.168	-2.945	10	30		AAEERN
C#C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	308135366	572819340	/nfs/dbraw/zinc/81/93/40/572819340.db2.gz	ZNMTVFMMLWPZEC-ZTYPAOSTSA-N	0	0	176.168	-2.945	10	30		AAEERN
C=C[C@@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O	306985243	572819614	/nfs/dbraw/zinc/81/96/14/572819614.db2.gz	NBZOJTKGDHDQAS-FHKSGDNWSA-N	0	0	176.168	-2.028	10	30		AAEERN
C#C[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	308135364	572820003	/nfs/dbraw/zinc/82/00/03/572820003.db2.gz	ZNMTVFMMLWPZEC-BNHYGAARSA-N	0	0	176.168	-2.945	10	30		AAEERN
C=CCNC(=O)[C@@H](O)CC(N)=O	238555453	572820288	/nfs/dbraw/zinc/82/02/88/572820288.db2.gz	VQCYRCLCEUVPTD-YFKPBYRVSA-N	0	0	172.184	-1.475	10	30		AAEERN
C=CCO[C@H]1OC[C@H](O)[C@H](O)[C@H]1O	306809904	572821602	/nfs/dbraw/zinc/82/16/02/572821602.db2.gz	SQPCRAFFYUVIQE-HSNKUXOKSA-N	0	0	190.195	-1.372	10	30		AAEERN
C=C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	306985244	572821856	/nfs/dbraw/zinc/82/18/56/572821856.db2.gz	NBZOJTKGDHDQAS-TYDWOXHJSA-N	0	0	176.168	-2.028	10	30		AAEERN
CC(=O)NCC(=O)NCC(=O)NO	308144252	572822773	/nfs/dbraw/zinc/82/27/73/572822773.db2.gz	KQQPPLRUYSWGQX-UHFFFAOYSA-N	0	0	189.171	-2.256	10	30		AAEERN
C#CCONCC(=O)NC(N)=O	307947895	572823652	/nfs/dbraw/zinc/82/36/52/572823652.db2.gz	AELQLVKCYBSDRN-UHFFFAOYSA-N	0	0	171.156	-1.664	10	30		AAEERN
C=C[C@H]1O[C@H](O)[C@H](O)[C@@H]1O	306909109	572825976	/nfs/dbraw/zinc/82/59/76/572825976.db2.gz	GJPUCOLNMLLFPH-KAZBKCHUSA-N	0	0	146.142	-1.389	10	30		AAEERN
CCOC[C@@H](O)[C@@H](O)[C@@H](O)C=O	307949833	572826084	/nfs/dbraw/zinc/82/60/84/572826084.db2.gz	QVIVWBLZWKDMJS-XVMARJQXSA-N	0	0	178.184	-1.696	10	30		AAEERN
C#CC[C@@H](N)C(=O)c1nnn(C)n1	306946256	572829323	/nfs/dbraw/zinc/82/93/23/572829323.db2.gz	MFDSAABXPCQFPG-RXMQYKEDSA-N	0	0	179.183	-1.257	10	30		AAEERN
C#CC(=O)N1CC[C@@H](O)[C@@H](CO)C1	306964745	572829658	/nfs/dbraw/zinc/82/96/58/572829658.db2.gz	JGVJSYRTIVJARU-HTQZYQBOSA-N	0	0	183.207	-1.179	10	30		AAEERN
C=C1C(=O)OC[C@@H](O)[C@H]1O	306925874	572831457	/nfs/dbraw/zinc/83/14/57/572831457.db2.gz	NVQJWJWXPQJYDA-UHNVWZDZSA-N	0	0	144.126	-1.179	10	30		AAEERN
C=C[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O	306909110	572834347	/nfs/dbraw/zinc/83/43/47/572834347.db2.gz	GJPUCOLNMLLFPH-KVTDHHQDSA-N	0	0	146.142	-1.389	10	30		AAEERN
C#C[C@H](O)[C@H]1O[C@@H](OC)[C@H](O)[C@@H]1O	306936764	572833226	/nfs/dbraw/zinc/83/32/26/572833226.db2.gz	JZALPVKOZUFVNX-TVNFTVLESA-N	0	0	188.179	-1.926	10	30		AAEERN
C=C1C(=O)OC[C@H](O)[C@H]1O	306925875	572833316	/nfs/dbraw/zinc/83/33/16/572833316.db2.gz	NVQJWJWXPQJYDA-WHFBIAKZSA-N	0	0	144.126	-1.179	10	30		AAEERN
N[C@H](C=O)[C@H](O)[C@@H](F)[C@@H](O)CO	238583536	572834295	/nfs/dbraw/zinc/83/42/95/572834295.db2.gz	DTFDHXURJIJXCP-VANKVMQKSA-N	0	0	181.163	-2.435	10	30		AAEERN
C#CCS(=O)(=O)C[C@@H]([NH3+])C(=O)[O-]	238582311	572834825	/nfs/dbraw/zinc/83/48/25/572834825.db2.gz	KFOMBSTZAJXIRL-RXMQYKEDSA-N	0	0	191.208	-1.554	10	30		AAEERN
C#C[C@@H]1O[C@H](CO)[C@@H](C#C)[C@H](O)[C@@H]1O	306965589	572841384	/nfs/dbraw/zinc/84/13/84/572841384.db2.gz	KGWCVFUVHYJZAZ-MQIGXGKASA-N	0	0	196.202	-1.650	10	30		AAEERN
C=C1C(=O)OC[C@H](O)[C@@H]1O	306925872	572842774	/nfs/dbraw/zinc/84/27/74/572842774.db2.gz	NVQJWJWXPQJYDA-CRCLSJGQSA-N	0	0	144.126	-1.179	10	30		AAEERN
C#CC(=O)N1CC[C@@H](O)[C@H](CO)C1	306964746	572842862	/nfs/dbraw/zinc/84/28/62/572842862.db2.gz	JGVJSYRTIVJARU-JGVFFNPUSA-N	0	0	183.207	-1.179	10	30		AAEERN
C#CCCNC(=O)[C@H]1CNC(=O)N1	306965875	572846098	/nfs/dbraw/zinc/84/60/98/572846098.db2.gz	NXWSQBHJFNBIRK-ZCFIWIBFSA-N	0	0	181.195	-1.193	10	30		AAEERN
COC[C@@](C)(NCC#N)C(N)=O	308153046	572846739	/nfs/dbraw/zinc/84/67/39/572846739.db2.gz	NOSUOEYGBGFJPF-SSDOTTSWSA-N	0	0	171.200	-1.010	10	30		AAEERN
C#C[C@]1(O)[C@H](CO)O[C@H](OC)[C@@H]1O	306928236	572846799	/nfs/dbraw/zinc/84/67/99/572846799.db2.gz	XIQBRXSLCKCGAM-XAMCCFCMSA-N	0	0	188.179	-1.925	10	30		AAEERN
COC[C@](C)(NCC#N)C(N)=O	308153051	572847002	/nfs/dbraw/zinc/84/70/02/572847002.db2.gz	NOSUOEYGBGFJPF-ZETCQYMHSA-N	0	0	171.200	-1.010	10	30		AAEERN
C#C[C@]1(O)[C@H](CO)O[C@@H](OC)[C@H]1O	306928235	572847910	/nfs/dbraw/zinc/84/79/10/572847910.db2.gz	XIQBRXSLCKCGAM-OSMVPFSASA-N	0	0	188.179	-1.925	10	30		AAEERN
CO[C@H](CC=O)[C@H](O)[C@H](O)CO	118624333	572848382	/nfs/dbraw/zinc/84/83/82/572848382.db2.gz	XIZDWADASZOALN-FSDSQADBSA-N	0	0	178.184	-1.696	10	30		AAEERN
C=C1C(=O)N2C[C@H](O)C[C@H]2[C@@H]1O	306931946	572850536	/nfs/dbraw/zinc/85/05/36/572850536.db2.gz	DUZKGMZNMOSZKA-DSYKOEDSSA-N	0	0	169.180	-1.121	10	30		AAEERN
C=C[C@H](CO)NC(=O)CC(=O)NC	308145425	572851848	/nfs/dbraw/zinc/85/18/48/572851848.db2.gz	ACKXNELCSNVNSH-ZCFIWIBFSA-N	0	0	186.211	-1.214	10	30		AAEERN
C/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](C)O	307961101	572851885	/nfs/dbraw/zinc/85/18/85/572851885.db2.gz	LBNOHWCGIXUQES-AFNLCQSYSA-N	0	0	177.200	-1.850	10	30		AAEERN
C/N=C\[C@H](O)[C@H](O)[C@H](O)[C@@H](C)O	307961106	572852991	/nfs/dbraw/zinc/85/29/91/572852991.db2.gz	LBNOHWCGIXUQES-UAPKABPGSA-N	0	0	177.200	-1.850	10	30		AAEERN
C=C[C@@H](CO)NC(=O)CC(=O)NC	308145424	572853026	/nfs/dbraw/zinc/85/30/26/572853026.db2.gz	ACKXNELCSNVNSH-LURJTMIESA-N	0	0	186.211	-1.214	10	30		AAEERN
C/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](C)O	307961104	572854029	/nfs/dbraw/zinc/85/40/29/572854029.db2.gz	LBNOHWCGIXUQES-JAAZXXFISA-N	0	0	177.200	-1.850	10	30		AAEERN
C/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](C)O	307961103	572854057	/nfs/dbraw/zinc/85/40/57/572854057.db2.gz	LBNOHWCGIXUQES-FUSIOUTNSA-N	0	0	177.200	-1.850	10	30		AAEERN
C#CCNC(=O)C(C)(CO)CO	307960915	572854093	/nfs/dbraw/zinc/85/40/93/572854093.db2.gz	WSHZWIBKCXOQMT-UHFFFAOYSA-N	0	0	171.196	-1.273	10	30		AAEERN
CNC(=O)CN(C)CC=O	50133797	572854711	/nfs/dbraw/zinc/85/47/11/572854711.db2.gz	XKLRMIKWYZKWIF-UHFFFAOYSA-N	0	0	144.174	-1.137	10	30		AAEERN
CN(CC=O)CC(N)=O	50133656	572855267	/nfs/dbraw/zinc/85/52/67/572855267.db2.gz	QDDVADUXAUIENX-UHFFFAOYSA-N	0	0	130.147	-1.398	10	30		AAEERN
CCCN(CC(N)=O)C(N)=NO	307962076	572856214	/nfs/dbraw/zinc/85/62/14/572856214.db2.gz	MTHQBGVCGLZYGX-UHFFFAOYSA-N	0	0	174.204	-1.112	10	30		AAEERN
C=C[C@@H](CO)NC(=O)CO	306949746	572858653	/nfs/dbraw/zinc/85/86/53/572858653.db2.gz	WZNFYHTZAOIKAT-YFKPBYRVSA-N	0	0	145.158	-1.358	10	30		AAEERN
N#CCC[C@@H](NC(N)=O)C(N)=O	238596174	572859417	/nfs/dbraw/zinc/85/94/17/572859417.db2.gz	MFKOTJJRLAGIJK-SCSAIBSYSA-N	0	0	170.172	-1.188	10	30		AAEERN
NOC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	238593601	572859534	/nfs/dbraw/zinc/85/95/34/572859534.db2.gz	SSTVTHKSTRLFFP-BXKVDMCESA-N	0	0	195.171	-3.481	10	30		AAEERN
O=CCCC(=O)NC(CO)CO	308153883	572861346	/nfs/dbraw/zinc/86/13/46/572861346.db2.gz	NVLOESPNUSOFCB-UHFFFAOYSA-N	0	0	175.184	-1.565	10	30		AAEERN
NO[C@@H]([C@@H](O)CO)[C@@H](O)C=O	238597707	572861530	/nfs/dbraw/zinc/86/15/30/572861530.db2.gz	RRDQRNQSCAKZKZ-VAYJURFESA-N	0	0	165.145	-2.842	10	30		AAEERN
C#CC[C@H](N)C(=O)c1nnn(C)n1	306946257	572861957	/nfs/dbraw/zinc/86/19/57/572861957.db2.gz	MFDSAABXPCQFPG-YFKPBYRVSA-N	0	0	179.183	-1.257	10	30		AAEERN
C=C[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@@H]1O	306985242	572862567	/nfs/dbraw/zinc/86/25/67/572862567.db2.gz	NBZOJTKGDHDQAS-CJZRUXIPSA-N	0	0	176.168	-2.028	10	30		AAEERN
C#CC(=O)N1CC[C@H](O)[C@H](CO)C1	306964748	572864006	/nfs/dbraw/zinc/86/40/06/572864006.db2.gz	JGVJSYRTIVJARU-YUMQZZPRSA-N	0	0	183.207	-1.179	10	30		AAEERN
[NH3+][C@H](C=O)C[C@@H](O)[C@@H](O)CO	238604155	572864711	/nfs/dbraw/zinc/86/47/11/572864711.db2.gz	QDZDTHZHDAHQMY-JKUQZMGJSA-N	0	0	163.173	-2.383	10	30		AAEERN
CCOC[C@H](O)[C@H](O)[C@H](O)C=O	307965648	572865370	/nfs/dbraw/zinc/86/53/70/572865370.db2.gz	QVIVWBLZWKDMJS-DSYKOEDSSA-N	0	0	178.184	-1.696	10	30		AAEERN
Cn1nc(C#N)c(=O)n2ncnc12	75565859	572866536	/nfs/dbraw/zinc/86/65/36/572866536.db2.gz	FKGSOUNZBMXAKJ-UHFFFAOYSA-N	0	0	176.139	-1.305	10	30		AAEERN
CCOC[C@H](O)[C@@H](O)[C@@H](O)C=O	307965647	572866340	/nfs/dbraw/zinc/86/63/40/572866340.db2.gz	QVIVWBLZWKDMJS-ACZMJKKPSA-N	0	0	178.184	-1.696	10	30		AAEERN
C=CCNC(=O)C[C@H](O)C(N)=O	238615000	572866518	/nfs/dbraw/zinc/86/65/18/572866518.db2.gz	SRPBOMCXWAHIET-YFKPBYRVSA-N	0	0	172.184	-1.475	10	30		AAEERN
CCOC[C@H](O)[C@H](O)[C@@H](O)C=O	307965650	572866616	/nfs/dbraw/zinc/86/66/16/572866616.db2.gz	QVIVWBLZWKDMJS-LYFYHCNISA-N	0	0	178.184	-1.696	10	30		AAEERN
CON=CC(=O)N(C)CC(N)=O	307965725	572866957	/nfs/dbraw/zinc/86/69/57/572866957.db2.gz	BUPUXDIHMCBRDF-UHFFFAOYSA-N	0	0	173.172	-1.438	10	30		AAEERN
N#CCOC(=O)Cn1cnnn1	308154871	572868203	/nfs/dbraw/zinc/86/82/03/572868203.db2.gz	OHVBOSUDIONWSK-UHFFFAOYSA-N	0	0	167.128	-1.260	10	30		AAEERN
C#CCN(CC(=O)[O-])C(=O)[C@H](C)[NH3+]	86140316	572872304	/nfs/dbraw/zinc/87/23/04/572872304.db2.gz	JFHGOBLGIHVPNX-LURJTMIESA-N	0	0	184.195	-1.120	10	30		AAEERN
C#CCN(CC(=O)[O-])C(=O)CC[NH3+]	86140274	572873173	/nfs/dbraw/zinc/87/31/73/572873173.db2.gz	NDLOCEHSIOZBLR-UHFFFAOYSA-N	0	0	184.195	-1.118	10	30		AAEERN
CN(CC=NO)C(=O)c1nnn(C)n1	714579993	572873277	/nfs/dbraw/zinc/87/32/77/572873277.db2.gz	OASXMYXRFGDVSJ-UHFFFAOYSA-N	0	0	198.186	-1.258	10	30		AAEERN
C#CCN(CC(=O)[O-])C(=O)NCC[NH3+]	86156411	572873790	/nfs/dbraw/zinc/87/37/90/572873790.db2.gz	LFGYOCDOAOSCHU-UHFFFAOYSA-N	0	0	199.210	-1.326	10	30		AAEERN
C#CCN(CC[NH3+])CC(=O)[O-]	86140843	572873918	/nfs/dbraw/zinc/87/39/18/572873918.db2.gz	PYKDYGRMBVXKKO-UHFFFAOYSA-N	0	0	156.185	-1.035	10	30		AAEERN
C#CCN(CC(=O)[O-])C(=O)C[NH2+]C	86140338	572875030	/nfs/dbraw/zinc/87/50/30/572875030.db2.gz	AJXHNKLSOSEXQU-UHFFFAOYSA-N	0	0	184.195	-1.248	10	30		AAEERN
C#CCN(CC(=O)[O-])C(=O)C1C[NH2+]C1	86140362	572875527	/nfs/dbraw/zinc/87/55/27/572875527.db2.gz	KMSAKHPZYRKDTQ-UHFFFAOYSA-N	0	0	196.206	-1.248	10	30		AAEERN
C#CCNCC(=O)N(C)CC(N)=O	86156741	572876464	/nfs/dbraw/zinc/87/64/64/572876464.db2.gz	FSLIIZPICSPJRI-UHFFFAOYSA-N	0	0	183.211	-1.847	10	30		AAEERN
C#CCNCC(=O)N[C@H](C)C(N)=O	86156778	572876592	/nfs/dbraw/zinc/87/65/92/572876592.db2.gz	KDNZUTKWTQQIIB-ZCFIWIBFSA-N	0	0	183.211	-1.801	10	30		AAEERN
COC(=O)C(=CO)OC=O	75537700	572876621	/nfs/dbraw/zinc/87/66/21/572876621.db2.gz	XCDMHBZRAVWZAX-BYPYZUCNSA-N	0	0	146.098	-1.100	10	30		AAEERN
C=CC[C@H](CO)NC(=O)CC(N)=O	308157265	572877098	/nfs/dbraw/zinc/87/70/98/572877098.db2.gz	BOUHMZVCZWATQS-ZCFIWIBFSA-N	0	0	186.211	-1.085	10	30		AAEERN
C=CC[C@@H](CO)NC(=O)CC(N)=O	308157263	572877339	/nfs/dbraw/zinc/87/73/39/572877339.db2.gz	BOUHMZVCZWATQS-LURJTMIESA-N	0	0	186.211	-1.085	10	30		AAEERN
COC(=O)C(=CO)OC=O	75537699	572878171	/nfs/dbraw/zinc/87/81/71/572878171.db2.gz	XCDMHBZRAVWZAX-SCSAIBSYSA-N	0	0	146.098	-1.100	10	30		AAEERN
CN(C)N=C[C@H](O)[C@@H](O)[C@@H](O)CO	308159658	572880250	/nfs/dbraw/zinc/88/02/50/572880250.db2.gz	XILDCHAQSICKLB-LYFYHCNISA-N	0	0	192.215	-2.391	10	30		AAEERN
C=C[C@@H](CO)NC(=O)CNC(C)=O	308158928	572880880	/nfs/dbraw/zinc/88/08/80/572880880.db2.gz	TXGSSZKFYYRWNJ-ZETCQYMHSA-N	0	0	186.211	-1.214	10	30		AAEERN
C=CCNC(=O)n1nc(C)n(N)c1=O	75599715	572881017	/nfs/dbraw/zinc/88/10/17/572881017.db2.gz	XTHOIZRWUQKMGR-UHFFFAOYSA-N	0	0	197.198	-1.189	10	30		AAEERN
C=CCn1c(=O)c(N)c(N)n(C)c1=O	75599090	572881832	/nfs/dbraw/zinc/88/18/32/572881832.db2.gz	QVGHDXRPNAXNJK-UHFFFAOYSA-N	0	0	196.210	-1.103	10	30		AAEERN
N=C(NOC=O)C(=N)NOC=O	238615140	572882723	/nfs/dbraw/zinc/88/27/23/572882723.db2.gz	AQSIWWKMPAWJNU-UHFFFAOYSA-N	0	0	174.116	-2.123	10	30		AAEERN
COC(=O)NCCNCC(N)=NO	308165213	572883974	/nfs/dbraw/zinc/88/39/74/572883974.db2.gz	XGYPMPZJSGKBQG-UHFFFAOYSA-N	0	0	190.203	-1.322	10	30		AAEERN
C#CCO[N-]C(=O)COCC[NH3+]	307968790	572884721	/nfs/dbraw/zinc/88/47/21/572884721.db2.gz	FIRNOLPKKFMKKW-UHFFFAOYSA-N	0	0	172.184	-1.357	10	30		AAEERN
C#CC[NH2+]CC(=O)N1CC(C(=O)[O-])C1	86194285	572886309	/nfs/dbraw/zinc/88/63/09/572886309.db2.gz	TULCPRSCZVDEGN-UHFFFAOYSA-N	0	0	196.206	-1.248	10	30		AAEERN
CN(C)S(=O)(=O)CCC(=O)NO	307968120	572886529	/nfs/dbraw/zinc/88/65/29/572886529.db2.gz	DQXLOZYGXGAPGD-UHFFFAOYSA-N	0	0	196.228	-1.227	10	30		AAEERN
C/N=C\[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	308166597	572886867	/nfs/dbraw/zinc/88/68/67/572886867.db2.gz	RKMBAGSNCOGHAE-QHLAYNIVSA-N	0	0	193.199	-2.877	10	30		AAEERN
COC(=O)NCCNC(N)=NO	308167950	572887366	/nfs/dbraw/zinc/88/73/66/572887366.db2.gz	YIHAKAQDHPCJFU-UHFFFAOYSA-N	0	0	176.176	-1.364	10	30		AAEERN
C#CCONS(=O)(=O)CC[NH2+]C	307969819	572888716	/nfs/dbraw/zinc/88/87/16/572888716.db2.gz	GBXRFHLTLVLQRF-UHFFFAOYSA-N	0	0	192.240	-1.310	10	30		AAEERN
C=C[C@@H](CO)NS(=O)(=O)N(C)C	308170645	572889490	/nfs/dbraw/zinc/88/94/90/572889490.db2.gz	WMNQWNJOPQFCNM-LURJTMIESA-N	0	0	194.256	-1.071	10	30		AAEERN
CNN=C[C@H](O)[C@@H](O)[C@@H](O)CO	307978431	572890806	/nfs/dbraw/zinc/89/08/06/572890806.db2.gz	LERYQICKDGGCOU-HCWXCVPCSA-N	0	0	178.188	-2.733	10	30		AAEERN
C#CC[C@@H]([NH3+])C(=O)N[C@H]1CO[N-]C1=O	307038252	572891474	/nfs/dbraw/zinc/89/14/74/572891474.db2.gz	FUKZIYDAZGJOFJ-RITPCOANSA-N	0	0	197.194	-2.117	10	30		AAEERN
C/N=C\[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O	307978387	572892593	/nfs/dbraw/zinc/89/25/93/572892593.db2.gz	LBNOHWCGIXUQES-BQIWHSKRSA-N	0	0	177.200	-1.850	10	30		AAEERN
C/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](C)O	307978390	572893004	/nfs/dbraw/zinc/89/30/04/572893004.db2.gz	LBNOHWCGIXUQES-WCHVJUAESA-N	0	0	177.200	-1.850	10	30		AAEERN
C#CC(=O)N[C@H](COC)C(N)=O	307973439	572893693	/nfs/dbraw/zinc/89/36/93/572893693.db2.gz	IUBLKYCUKPOBDD-RXMQYKEDSA-N	0	0	170.168	-1.764	10	30		AAEERN
CON=CC[C@@H](O)[C@@H](O)[C@H](O)CO	308163991	572894453	/nfs/dbraw/zinc/89/44/53/572894453.db2.gz	PGFMHBOWDLRLOE-FSDSQADBSA-N	0	0	193.199	-1.916	10	30		AAEERN
CNC(=O)CN(C)CC(N)=NO	308163688	572894856	/nfs/dbraw/zinc/89/48/56/572894856.db2.gz	SUTXWHWUFWCJJI-UHFFFAOYSA-N	0	0	174.204	-1.589	10	30		AAEERN
C#CC(=O)N[C@@H](COC)C(N)=O	307973440	572895672	/nfs/dbraw/zinc/89/56/72/572895672.db2.gz	IUBLKYCUKPOBDD-YFKPBYRVSA-N	0	0	170.168	-1.764	10	30		AAEERN
COc1c(C#N)c(=O)n(C)c(=O)n1C	75597512	572895796	/nfs/dbraw/zinc/89/57/96/572895796.db2.gz	OFHQHXVJZADVKP-UHFFFAOYSA-N	0	0	195.178	-1.036	10	30		AAEERN
C[C@H]1NC(=O)[C@@H](CS)NC1=O	209139383	572895852	/nfs/dbraw/zinc/89/58/52/572895852.db2.gz	BNFUWLRHMSVXJD-QWWZWVQMSA-N	0	0	174.225	-1.081	10	30		AAEERN
C[C@@H]1NC(=O)[C@@H](CS)NC1=O	209139413	572896192	/nfs/dbraw/zinc/89/61/92/572896192.db2.gz	BNFUWLRHMSVXJD-IUYQGCFVSA-N	0	0	174.225	-1.081	10	30		AAEERN
C#CCN(CC(N)=O)S(C)(=O)=O	308174564	572897492	/nfs/dbraw/zinc/89/74/92/572897492.db2.gz	YOIYVRAYQOUNCU-UHFFFAOYSA-N	0	0	190.224	-1.634	10	30		AAEERN
C=CC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	308175039	572897681	/nfs/dbraw/zinc/89/76/81/572897681.db2.gz	ZMFLKZINFYQUJM-KVPKETBZSA-N	0	0	192.211	-2.002	10	30		AAEERN
C=CCO[C@@H]([C@@H](O)CO)[C@H](O)CO	308175518	572897993	/nfs/dbraw/zinc/89/79/93/572897993.db2.gz	ZXRYSEKIRIFSDJ-RNLVFQAGSA-N	0	0	192.211	-1.736	10	30		AAEERN
C=CC[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	308175044	572898184	/nfs/dbraw/zinc/89/81/84/572898184.db2.gz	ZMFLKZINFYQUJM-XUTVFYLZSA-N	0	0	192.211	-2.002	10	30		AAEERN
C=CC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	308175043	572898543	/nfs/dbraw/zinc/89/85/43/572898543.db2.gz	ZMFLKZINFYQUJM-XAMCCFCMSA-N	0	0	192.211	-2.002	10	30		AAEERN
C=CCO[C@H](CO)[C@H](O)[C@H](O)CO	308174237	572898823	/nfs/dbraw/zinc/89/88/23/572898823.db2.gz	YXOMSGOJVAGDKN-BWZBUEFSSA-N	0	0	192.211	-1.736	10	30		AAEERN
Cn1ncc(C#N)c1C(N)=NN	75851657	572899827	/nfs/dbraw/zinc/89/98/27/572899827.db2.gz	GHXRXNFTVNUPNK-UHFFFAOYSA-N	0	0	164.172	-1.129	10	30		AAEERN
NN=C(N)c1nnc2n1CCNC2	75851590	572899864	/nfs/dbraw/zinc/89/98/64/572899864.db2.gz	NXFWKCWRPGBYIL-UHFFFAOYSA-N	0	0	181.203	-2.040	10	30		AAEERN
Cn1ncc(C(=O)[O-])c1C(N)=[NH+]N	75851665	572900174	/nfs/dbraw/zinc/90/01/74/572900174.db2.gz	FIABIBUUOHMGFS-UHFFFAOYSA-N	0	0	183.171	-1.303	10	30		AAEERN
C#C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=C	307940491	572900293	/nfs/dbraw/zinc/90/02/93/572900293.db2.gz	WIZUKANLWZUSQK-LXGUWJNJSA-N	0	0	172.180	-1.751	10	30		AAEERN
NN=C(N)c1nnc2cccnn12	75851613	572900766	/nfs/dbraw/zinc/90/07/66/572900766.db2.gz	ZPPFSMVCSIXXQY-UHFFFAOYSA-N	0	0	177.171	-1.297	10	30		AAEERN
Cn1ncc([N+](=O)[O-])c1C(N)=NN	75851664	572901017	/nfs/dbraw/zinc/90/10/17/572901017.db2.gz	VOVQCXOQXNAKMF-UHFFFAOYSA-N	0	0	184.159	-1.093	10	30		AAEERN
Cn1ccn2c(/C(N)=N\N)nnc12	75851638	572901203	/nfs/dbraw/zinc/90/12/03/572901203.db2.gz	WACDEGHVPCCOBS-UHFFFAOYSA-N	0	0	179.187	-1.353	10	30		AAEERN
N=NC(N)NCCCC(=O)NC1CC1	86276225	572902673	/nfs/dbraw/zinc/90/26/73/572902673.db2.gz	LHNQTIFEJJBCCW-UHFFFAOYSA-N	0	0	199.258	-1.177	10	30		AAEERN
N=NC(N)NCCC(=O)NC1CC1	86276219	572903018	/nfs/dbraw/zinc/90/30/18/572903018.db2.gz	JPFQPIZKZFFWJM-UHFFFAOYSA-N	0	0	185.231	-1.567	10	30		AAEERN
C#CCNC(=O)NCCOCCO	308178676	572904182	/nfs/dbraw/zinc/90/41/82/572904182.db2.gz	FGJWAPCNUDADFX-UHFFFAOYSA-N	0	0	186.211	-1.072	10	30		AAEERN
CON=C1CO[C@H](CO)[C@@H](O)[C@H]1O	308183672	572906441	/nfs/dbraw/zinc/90/64/41/572906441.db2.gz	DVPNVMDRASFXGU-DSYKOEDSSA-N	0	0	191.183	-1.898	10	30		AAEERN
CON=C1CO[C@H](CO)[C@H](O)[C@H]1O	308183677	572906785	/nfs/dbraw/zinc/90/67/85/572906785.db2.gz	DVPNVMDRASFXGU-VQVTYTSYSA-N	0	0	191.183	-1.898	10	30		AAEERN
CON=C1CO[C@H](CO)[C@H](O)[C@@H]1O	308183675	572906920	/nfs/dbraw/zinc/90/69/20/572906920.db2.gz	DVPNVMDRASFXGU-QYNIQEEDSA-N	0	0	191.183	-1.898	10	30		AAEERN
CON=C1CO[C@H](CO)[C@@H](O)[C@@H]1O	308183674	572907061	/nfs/dbraw/zinc/90/70/61/572907061.db2.gz	DVPNVMDRASFXGU-FSDSQADBSA-N	0	0	191.183	-1.898	10	30		AAEERN
NN=C(N)c1ncc[nH]1	75851520	572907359	/nfs/dbraw/zinc/90/73/59/572907359.db2.gz	AOCDVHXNBJQOOA-UHFFFAOYSA-N	0	0	125.135	-1.011	10	30		AAEERN
C=CCOC[C@@H]1O[C@H](O)[C@H](O)[C@@H]1O	308182939	572913981	/nfs/dbraw/zinc/91/39/81/572913981.db2.gz	DGXHOMGQTYEEQX-OSMVPFSASA-N	0	0	190.195	-1.372	10	30		AAEERN
C=CCOC[C@@H]1O[C@H](O)[C@@H](O)[C@H]1O	308182941	572913919	/nfs/dbraw/zinc/91/39/19/572913919.db2.gz	DGXHOMGQTYEEQX-XAMCCFCMSA-N	0	0	190.195	-1.372	10	30		AAEERN
N#Cc1ncn(CC[C@H](O)CO)n1	308188849	572915632	/nfs/dbraw/zinc/91/56/32/572915632.db2.gz	HQRYYCXZIQQSFA-LURJTMIESA-N	0	0	182.183	-1.107	10	30		AAEERN
N#Cc1ncn(CC[C@@H](O)CO)n1	308188853	572916146	/nfs/dbraw/zinc/91/61/46/572916146.db2.gz	HQRYYCXZIQQSFA-ZCFIWIBFSA-N	0	0	182.183	-1.107	10	30		AAEERN
C=CC(=O)NCC(=O)NCC#N	238038896	572916357	/nfs/dbraw/zinc/91/63/57/572916357.db2.gz	ZPYRYWBMHHFYRJ-UHFFFAOYSA-N	0	0	167.168	-1.072	10	30		AAEERN
CON=C[C@@H]1ON[C@H](C)[C@H](O)[C@@H]1O	308189805	572918768	/nfs/dbraw/zinc/91/87/68/572918768.db2.gz	INDUQANEIHNSKT-JRTVQGFMSA-N	0	0	190.199	-1.368	10	30		AAEERN
CON=C[C@@H]1ON[C@H](C)[C@H](O)[C@H]1O	308189804	572919604	/nfs/dbraw/zinc/91/96/04/572919604.db2.gz	INDUQANEIHNSKT-BWBBJGPYSA-N	0	0	190.199	-1.368	10	30		AAEERN
CC(=NC(N)=O)NCCC(N)=O	238051213	572919714	/nfs/dbraw/zinc/91/97/14/572919714.db2.gz	OOEBUEWJCIKGPE-UHFFFAOYSA-N	0	0	172.188	-1.052	10	30		AAEERN
C[C@H](C#N)C(=O)N1C[C@H](O)[C@@H](O)C1	235417725	572920765	/nfs/dbraw/zinc/92/07/65/572920765.db2.gz	JHIIABIJGQPJPQ-VQVTYTSYSA-N	0	0	184.195	-1.290	10	30		AAEERN
C[C@H](C#N)C(=O)N1C[C@H](O)[C@H](O)C1	235417760	572920956	/nfs/dbraw/zinc/92/09/56/572920956.db2.gz	JHIIABIJGQPJPQ-QYNIQEEDSA-N	0	0	184.195	-1.290	10	30		AAEERN
COC(=O)[C@H](O)CNC(=O)CC#N	308193686	572922951	/nfs/dbraw/zinc/92/29/51/572922951.db2.gz	LCKCXWRGVNGXGS-RXMQYKEDSA-N	0	0	186.167	-1.450	10	30		AAEERN
CC(=O)O[C@H](C=O)[C@H](O)[C@@H](O)CO	238083852	572925206	/nfs/dbraw/zinc/92/52/06/572925206.db2.gz	AZRDGBGHKLRGTL-RRKCRQDMSA-N	0	0	192.167	-2.169	10	30		AAEERN
O=C[C@@H](O)[C@@H](O)C[C@H](O)CO	116796677	572927366	/nfs/dbraw/zinc/92/73/66/572927366.db2.gz	FRJOXJBNQDZEBI-HCWXCVPCSA-N	0	0	164.157	-2.350	10	30		AAEERN
CON=C1CO[C@H](OC)[C@H](O)[C@@H]1O	308207230	572928467	/nfs/dbraw/zinc/92/84/67/572928467.db2.gz	UJKSYEPFHKEUNP-QYNIQEEDSA-N	0	0	191.183	-1.287	10	30		AAEERN
CON=C1CO[C@H](OC)[C@@H](O)[C@@H]1O	308207231	572929030	/nfs/dbraw/zinc/92/90/30/572929030.db2.gz	UJKSYEPFHKEUNP-VQVTYTSYSA-N	0	0	191.183	-1.287	10	30		AAEERN
CON=C1CO[C@H](OC)[C@H](O)[C@H]1O	308207232	572929122	/nfs/dbraw/zinc/92/91/22/572929122.db2.gz	UJKSYEPFHKEUNP-XVMARJQXSA-N	0	0	191.183	-1.287	10	30		AAEERN
CON=C1CO[C@H](OC)[C@@H](O)[C@H]1O	308207229	572929858	/nfs/dbraw/zinc/92/98/58/572929858.db2.gz	UJKSYEPFHKEUNP-ACZMJKKPSA-N	0	0	191.183	-1.287	10	30		AAEERN
CC(C)(C)NC(=O)[C@@H](O)[C@@H](O)C=O	238097984	572930440	/nfs/dbraw/zinc/93/04/40/572930440.db2.gz	BZYZIGUPLJPLCL-WDSKDSINSA-N	0	0	189.211	-1.178	10	30		AAEERN
CC(C)(C)NC(=O)[C@@H](O)[C@H](O)C=O	238098018	572930578	/nfs/dbraw/zinc/93/05/78/572930578.db2.gz	BZYZIGUPLJPLCL-RITPCOANSA-N	0	0	189.211	-1.178	10	30		AAEERN
NN=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	308203138	572931344	/nfs/dbraw/zinc/93/13/44/572931344.db2.gz	GBNXMEVVZBZIAC-BXKVDMCESA-N	0	0	194.187	-3.633	10	30		AAEERN
C#CCNC(=O)N[C@H](CO)CCO	308202686	572932276	/nfs/dbraw/zinc/93/22/76/572932276.db2.gz	ZTMDAXDBOYYBDH-ZETCQYMHSA-N	0	0	186.211	-1.338	10	30		AAEERN
NN=C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	308203421	572932380	/nfs/dbraw/zinc/93/23/80/572932380.db2.gz	GBNXMEVVZBZIAC-OMMKOOBNSA-N	0	0	194.187	-3.633	10	30		AAEERN
O=C[C@H](O)[C@@H](O)[C@H](O)CO[N+](=O)[O-]	308205890	572936318	/nfs/dbraw/zinc/93/63/18/572936318.db2.gz	HWBUASWFQNHTJM-VPENINKCSA-N	0	0	195.127	-2.524	10	30		AAEERN
CC(=O)N[C@H]([C@@H](O)C=O)[C@@H](O)CO	238112749	572938390	/nfs/dbraw/zinc/93/83/90/572938390.db2.gz	HVDUNWHYMNKHNB-LYFYHCNISA-N	0	0	191.183	-2.596	10	30		AAEERN
CNC(=O)[C@H](CO)NC(=O)CC#N	308197108	572939569	/nfs/dbraw/zinc/93/95/69/572939569.db2.gz	UBRFOSYSLWGNMH-YFKPBYRVSA-N	0	0	185.183	-1.877	10	30		AAEERN
CNC(=O)[C@@H](CO)NC(=O)CC#N	308197107	572939805	/nfs/dbraw/zinc/93/98/05/572939805.db2.gz	UBRFOSYSLWGNMH-RXMQYKEDSA-N	0	0	185.183	-1.877	10	30		AAEERN
CC(=O)N[C@H](C=O)[C@@H](O)[C@@H](O)CO	238136971	572940569	/nfs/dbraw/zinc/94/05/69/572940569.db2.gz	GUCKZVCYFJZLCB-DSYKOEDSSA-N	0	0	191.183	-2.596	10	30		AAEERN
C=C[C@H](O)[C@H](O)[C@@H](CO)NC(C)=O	238139329	572941670	/nfs/dbraw/zinc/94/16/70/572941670.db2.gz	HDZULCPRXMTDNV-GJMOJQLCSA-N	0	0	189.211	-1.609	10	30		AAEERN
CC/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](C)O	308212054	572944021	/nfs/dbraw/zinc/94/40/21/572944021.db2.gz	LPFHOCSGAHHVDF-ZBLGPKOKSA-N	0	0	191.227	-1.459	10	30		AAEERN
CC/N=C\[C@H](O)[C@H](O)[C@H](O)[C@@H](C)O	308212051	572945325	/nfs/dbraw/zinc/94/53/25/572945325.db2.gz	LPFHOCSGAHHVDF-PVNBRNOVSA-N	0	0	191.227	-1.459	10	30		AAEERN
CC(=O)OC[C@H](O)[C@@H](O)[C@@H](O)C=O	238164479	572960699	/nfs/dbraw/zinc/96/06/99/572960699.db2.gz	MZGVEPPVMFYCJT-ACZMJKKPSA-N	0	0	192.167	-2.169	10	30		AAEERN
C#CCC(=O)NCCS(N)(=O)=O	236292005	572962999	/nfs/dbraw/zinc/96/29/99/572962999.db2.gz	AFEWIJXQJZPFHJ-UHFFFAOYSA-N	0	0	190.224	-1.586	10	30		AAEERN
COC[C@H](O)CN(C)C/C(N)=N/O	58972265	572964059	/nfs/dbraw/zinc/96/40/59/572964059.db2.gz	BVVWPCBCHWLKMW-ZCFIWIBFSA-N	0	0	191.231	-1.328	10	30		AAEERN
CNC(=O)N=C(N)N	59228727	572967698	/nfs/dbraw/zinc/96/76/98/572967698.db2.gz	CEEWPWGDAOQHCX-UHFFFAOYSA-N	0	0	116.124	-1.401	10	30		AAEERN
CS(=O)(=O)CC(=O)NO	70190801	572968295	/nfs/dbraw/zinc/96/82/95/572968295.db2.gz	IYDXLNSVFHDTTK-UHFFFAOYSA-N	0	0	153.159	-1.464	10	30		AAEERN
N#C[C@@H](N)CSC[C@H](O)CO	86661294	572969706	/nfs/dbraw/zinc/96/97/06/572969706.db2.gz	JDYHEFMKFCIDLW-PHDIDXHHSA-N	0	0	176.241	-1.076	10	30		AAEERN
N#C[C@H](N)CSC[C@H](O)CO	86661296	572969566	/nfs/dbraw/zinc/96/95/66/572969566.db2.gz	JDYHEFMKFCIDLW-NTSWFWBYSA-N	0	0	176.241	-1.076	10	30		AAEERN
N/C(CSC[C@@H](O)CO)=N/O	86659606	572969571	/nfs/dbraw/zinc/96/95/71/572969571.db2.gz	OYIIVJLIRPLFGK-BYPYZUCNSA-N	0	0	180.229	-1.181	10	30		AAEERN
N#C[C@H](N)CSC[C@@H](O)CO	86661295	572969879	/nfs/dbraw/zinc/96/98/79/572969879.db2.gz	JDYHEFMKFCIDLW-WDSKDSINSA-N	0	0	176.241	-1.076	10	30		AAEERN
N#C[C@@H](N)CSC[C@@H](O)CO	86661293	572970027	/nfs/dbraw/zinc/97/00/27/572970027.db2.gz	JDYHEFMKFCIDLW-RITPCOANSA-N	0	0	176.241	-1.076	10	30		AAEERN
N/C(CSC[C@H](O)CO)=N/O	86659607	572970106	/nfs/dbraw/zinc/97/01/06/572970106.db2.gz	OYIIVJLIRPLFGK-SCSAIBSYSA-N	0	0	180.229	-1.181	10	30		AAEERN
CN(CCO)C/C(N)=N/O	59515000	572973914	/nfs/dbraw/zinc/97/39/14/572973914.db2.gz	ZLYXZIJOMSTMMF-UHFFFAOYSA-N	0	0	147.178	-1.343	10	30		AAEERN
CNNC(N)=N[N+](=O)[O-]	59514233	572974001	/nfs/dbraw/zinc/97/40/01/572974001.db2.gz	WLZRMYUAOKUPPJ-UHFFFAOYSA-N	0	0	133.111	-1.783	10	30		AAEERN
COCNC(N)=N[N+](=O)[O-]	59514235	572974701	/nfs/dbraw/zinc/97/47/01/572974701.db2.gz	FUJZGLYTFPXXJP-UHFFFAOYSA-N	0	0	148.122	-1.314	10	30		AAEERN
CC(C)(O)[C@H](O)[C@@H](O)[C@@H](O)C=O	238189621	572977302	/nfs/dbraw/zinc/97/73/02/572977302.db2.gz	DWSIBDNNPAJTCT-HCWXCVPCSA-N	0	0	178.184	-1.961	10	30		AAEERN
NS(=O)(=O)CC=O	59591387	572977443	/nfs/dbraw/zinc/97/74/43/572977443.db2.gz	OWTUSYDFBOOMLH-UHFFFAOYSA-N	0	0	123.133	-1.526	10	30		AAEERN
CC(C)(O)[C@H](O)[C@H](O)[C@@H](O)C=O	238189691	572977572	/nfs/dbraw/zinc/97/75/72/572977572.db2.gz	DWSIBDNNPAJTCT-KVQBGUIXSA-N	0	0	178.184	-1.961	10	30		AAEERN
C#CCNC(=O)CNC(=O)C(=O)CC	238189033	572977837	/nfs/dbraw/zinc/97/78/37/572977837.db2.gz	QVXCNYZOHSOETN-UHFFFAOYSA-N	0	0	196.206	-1.169	10	30		AAEERN
NC(=O)[C@@H]1NOC1=O	59700964	572979021	/nfs/dbraw/zinc/97/90/21/572979021.db2.gz	BZLLRPSACFMFCC-SFOWXEAESA-N	0	0	116.076	-2.098	10	30		AAEERN
O=C(NO)[C@H]1CCS(=O)(=O)C1	70233796	572979552	/nfs/dbraw/zinc/97/95/52/572979552.db2.gz	CFRSYOQQTNBFJT-BYPYZUCNSA-N	0	0	179.197	-1.074	10	30		AAEERN
CN(CCS(C)(=O)=O)C(N)N=N	86855426	572986485	/nfs/dbraw/zinc/98/64/85/572986485.db2.gz	LDVGGFXMYGOYNE-UHFFFAOYSA-N	0	0	194.260	-1.849	10	30		AAEERN
CS(=O)(=O)CC(=O)NCC=O	257917073	572993168	/nfs/dbraw/zinc/99/31/68/572993168.db2.gz	JNACSJVJUUKLDQ-UHFFFAOYSA-N	0	0	179.197	-1.654	10	30		AAEERN
NNC(=N/O)/C(=N\O)NN	104531840	572995579	/nfs/dbraw/zinc/99/55/79/572995579.db2.gz	YNJQBXOJFYKRLF-UHFFFAOYSA-N	0	0	148.126	-2.512	10	30		AAEERN
CCNC(=O)NC(=O)[C@H](C#N)NC=O	238240705	572997829	/nfs/dbraw/zinc/99/78/29/572997829.db2.gz	BVTILHSDMXTEEL-YFKPBYRVSA-N	0	0	198.182	-1.530	10	30		AAEERN
O=CC(O)(O)[C@H](O)[C@H](O)CO	113293988	572998211	/nfs/dbraw/zinc/99/82/11/572998211.db2.gz	CZPYIXRFJCDZKB-QWWZWVQMSA-N	0	0	166.129	-3.420	10	30		AAEERN
Cn1c(NN)cc(O)c(C#N)c1=O	104535851	572999180	/nfs/dbraw/zinc/99/91/80/572999180.db2.gz	JHKZXGAGOALTQA-BYPYZUCNSA-N	0	0	180.167	-1.528	10	30		AAEERN
NNC(=S)NC(=O)CS	104535642	572999660	/nfs/dbraw/zinc/99/96/60/572999660.db2.gz	PFUCDWWOYLRZFX-UHFFFAOYSA-N	0	0	165.243	-1.219	10	30		AAEERN
Cn1c(NN)cc(O)c(C#N)c1=O	104535857	572999669	/nfs/dbraw/zinc/99/96/69/572999669.db2.gz	JHKZXGAGOALTQA-SCSAIBSYSA-N	0	0	180.167	-1.528	10	30		AAEERN
N/N=C1\CCC(NN)=NN1	104541756	573000857	/nfs/dbraw/zinc/00/08/57/573000857.db2.gz	QVWNZHKKNDHSJW-UHFFFAOYSA-N	0	0	142.166	-1.581	10	30		AAEERN
N=C(NN)c1nccnc1/N=C/NN	104541697	573001641	/nfs/dbraw/zinc/00/16/41/573001641.db2.gz	WDGBQWSDLFSCHK-UHFFFAOYSA-N	0	0	194.202	-1.612	10	30		AAEERN
O=C([O-])[C@H](CS)[NH2+]CCO	113547552	573012012	/nfs/dbraw/zinc/01/20/12/573012012.db2.gz	FHVKUMVJDWVCBT-BYPYZUCNSA-N	0	0	165.214	-1.049	10	30		AAEERN
CO[C@@H](C=O)OC(CO)CO	238408809	573003307	/nfs/dbraw/zinc/00/33/07/573003307.db2.gz	JSXPFVNYMZSGAL-ZCFIWIBFSA-N	0	0	164.157	-1.472	10	30		AAEERN
N#C[C@H](NC=O)C(N)=O	104558148	573004721	/nfs/dbraw/zinc/00/47/21/573004721.db2.gz	NIQNVQFNDBYQCA-VKHMYHEASA-N	0	0	127.103	-1.890	10	30		AAEERN
N#C[C@@H](NC=O)C(N)=O	104558149	573006777	/nfs/dbraw/zinc/00/67/77/573006777.db2.gz	NIQNVQFNDBYQCA-GSVOUGTGSA-N	0	0	127.103	-1.890	10	30		AAEERN
NNC(=[NH2+])N=C1[N-]C(=O)C(=O)N1	104546934	573007167	/nfs/dbraw/zinc/00/71/67/573007167.db2.gz	RFHPFNOUNOPDSV-UHFFFAOYSA-N	0	0	170.132	-3.014	10	30		AAEERN
CNC(N=N)N(C)N	104548441	573008564	/nfs/dbraw/zinc/00/85/64/573008564.db2.gz	MZUMFCWEWUSBBW-UHFFFAOYSA-N	0	0	117.156	-1.759	10	30		AAEERN
N#CC(=NN)C(N)=O	104556995	573008600	/nfs/dbraw/zinc/00/86/00/573008600.db2.gz	MTKNWRKHPFPIHI-UQCOIBPSSA-N	0	0	112.092	-1.690	10	30		AAEERN
N#C[C@@H](N)c1cn(CCO)nn1	85418881	573008753	/nfs/dbraw/zinc/00/87/53/573008753.db2.gz	FGWSNOUJGLQRGJ-RXMQYKEDSA-N	0	0	167.172	-1.206	10	30		AAEERN
CC(=O)C(NN)=C1NCCN1	104554943	573009119	/nfs/dbraw/zinc/00/91/19/573009119.db2.gz	BUAMANMHWRVEQP-UHFFFAOYSA-N	0	0	156.189	-1.599	10	30		AAEERN
N#CC(C(N)=O)=C(N)N	104564106	573012015	/nfs/dbraw/zinc/01/20/15/573012015.db2.gz	HGYODEJIBSGLNI-REOHCLBHSA-N	0	0	126.119	-1.453	10	30		AAEERN
O[C@H]1[C@H](O)CO[C@H](S)[C@@H]1O	113549900	573012065	/nfs/dbraw/zinc/01/20/65/573012065.db2.gz	DWWFJKBPXWFPIL-KKQCNMDGSA-N	0	0	166.198	-1.645	10	30		AAEERN
N[C@@H](C=O)[C@H](O)C=O	104561986	573012426	/nfs/dbraw/zinc/01/24/26/573012426.db2.gz	HWBAZNKIRINOKC-IUYQGCFVSA-N	0	0	117.104	-1.928	10	30		AAEERN
N[C@H](C=O)[C@H](O)C=O	104561991	573012542	/nfs/dbraw/zinc/01/25/42/573012542.db2.gz	HWBAZNKIRINOKC-QWWZWVQMSA-N	0	0	117.104	-1.928	10	30		AAEERN
CON=CC[C@H](O)[C@H](O)[C@@H](O)CO	308223224	573013396	/nfs/dbraw/zinc/01/33/96/573013396.db2.gz	PGFMHBOWDLRLOE-ACZMJKKPSA-N	0	0	193.199	-1.916	10	30		AAEERN
N#CC(C(N)=O)=C(N)N	104564109	573015352	/nfs/dbraw/zinc/01/53/52/573015352.db2.gz	HGYODEJIBSGLNI-UWTATZPHSA-N	0	0	126.119	-1.453	10	30		AAEERN
N#CC(N)=NN	104564712	573014694	/nfs/dbraw/zinc/01/46/94/573014694.db2.gz	RPMBQFASZSFPQD-UHFFFAOYSA-N	0	0	84.082	-1.259	10	30		AAEERN
CNC(N=N)N1CCOCC1	104564472	573014817	/nfs/dbraw/zinc/01/48/17/573014817.db2.gz	UNKTXWXDJUQQDD-UHFFFAOYSA-N	0	0	158.205	-1.232	10	30		AAEERN
CON=CC[C@H](O)[C@@H](O)[C@@H](O)CO	308223228	573016114	/nfs/dbraw/zinc/01/61/14/573016114.db2.gz	PGFMHBOWDLRLOE-LYFYHCNISA-N	0	0	193.199	-1.916	10	30		AAEERN
COC(=O)[C@H](C#N)C(N)=O	104569335	573016326	/nfs/dbraw/zinc/01/63/26/573016326.db2.gz	NYJBWVBIGMLIEL-GSVOUGTGSA-N	0	0	142.114	-1.216	10	30		AAEERN
CON=CC[C@H](O)[C@H](O)[C@H](O)CO	308223234	573016476	/nfs/dbraw/zinc/01/64/76/573016476.db2.gz	PGFMHBOWDLRLOE-XVMARJQXSA-N	0	0	193.199	-1.916	10	30		AAEERN
C#CCNC(=O)CC(=O)OCCO	308225005	573016620	/nfs/dbraw/zinc/01/66/20/573016620.db2.gz	MPXFBSQPGUCODG-UHFFFAOYSA-N	0	0	185.179	-1.339	10	30		AAEERN
CON=CC[C@H](O)[C@@H](O)[C@H](O)CO	308223231	573017237	/nfs/dbraw/zinc/01/72/37/573017237.db2.gz	PGFMHBOWDLRLOE-RRKCRQDMSA-N	0	0	193.199	-1.916	10	30		AAEERN
CC(=O)ONC(=N)C(N)=O	104570812	573017591	/nfs/dbraw/zinc/01/75/91/573017591.db2.gz	CDEDRHLAWGBKJP-UHFFFAOYSA-N	0	0	145.118	-1.693	10	30		AAEERN
C[C@@H](CO)NN=Cc1nnn(C)n1	308225446	573018160	/nfs/dbraw/zinc/01/81/60/573018160.db2.gz	DOFGQCKASPQXMV-YFKPBYRVSA-N	0	0	184.203	-1.486	10	30		AAEERN
[NH3+]CC(=O)N(O)CC(=O)[O-]	104567107	573018673	/nfs/dbraw/zinc/01/86/73/573018673.db2.gz	OYBUNYFPADDOSX-UHFFFAOYSA-N	0	0	148.118	-1.753	10	30		AAEERN
C=C(CO)C[C@H](O)[C@H](O)[C@@H](O)CO	308227279	573019848	/nfs/dbraw/zinc/01/98/48/573019848.db2.gz	RFKQBBQALIBYQF-FXQIFTODSA-N	0	0	192.211	-2.000	10	30		AAEERN
C=C(CO)C[C@H](O)[C@@H](O)[C@@H](O)CO	308227278	573019947	/nfs/dbraw/zinc/01/99/47/573019947.db2.gz	RFKQBBQALIBYQF-BIIVOSGPSA-N	0	0	192.211	-2.000	10	30		AAEERN
O=C[C@@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	113661244	573020378	/nfs/dbraw/zinc/02/03/78/573020378.db2.gz	GASTVENZHLNOPA-ARQDHWQXSA-N	0	0	178.140	-3.013	10	30		AAEERN
N[C@@H](C=O)[C@H](O)[C@H](O)CO	104567178	573020690	/nfs/dbraw/zinc/02/06/90/573020690.db2.gz	RNZJRDIKDNXKIJ-LMVFSUKVSA-N	0	0	149.146	-2.773	10	30	in-vitro	AAEERN
CC1(CC=O)C(=O)NC(=O)NC1=O	238253880	573021225	/nfs/dbraw/zinc/02/12/25/573021225.db2.gz	HFHQYNWYQHYRSB-UHFFFAOYSA-N	0	0	184.151	-1.052	10	30		AAEERN
C#CCONCC(=O)NCCOC	308482989	573021286	/nfs/dbraw/zinc/02/12/86/573021286.db2.gz	NYHYCVCICKLXFN-UHFFFAOYSA-N	0	0	186.211	-1.097	10	30		AAEERN
C#CC[C@H]([NH3+])C(=O)N[C@H](C)C(=O)[O-]	128477169	573024310	/nfs/dbraw/zinc/02/43/10/573024310.db2.gz	XAJDRUDXNXZVCE-RITPCOANSA-N	0	0	184.195	-1.074	10	30		AAEERN
COC(=O)C1=C(N)NCCC1=O	215476228	573029509	/nfs/dbraw/zinc/02/95/09/573029509.db2.gz	WDVDYHVHXBUUDY-UHFFFAOYSA-N	0	0	170.168	-1.108	10	30		AAEERN
COC(=O)/C(N)=N\N	104582225	573035937	/nfs/dbraw/zinc/03/59/37/573035937.db2.gz	KLAGWWJSDVNDGG-UHFFFAOYSA-N	0	0	117.108	-1.610	10	30		AAEERN
O=C[C@H](O)[C@@H](O)[C@H](O)CCO	113853190	573037721	/nfs/dbraw/zinc/03/77/21/573037721.db2.gz	QITFYRWXWLBOON-SRQIZXRXSA-N	0	0	164.157	-2.350	10	30		AAEERN
N#C[C@H](N)C(N)(C#N)C#N	104585646	573038383	/nfs/dbraw/zinc/03/83/83/573038383.db2.gz	NYTBCLNVTDOUKF-BYPYZUCNSA-N	0	0	135.130	-1.418	10	30		AAEERN
CC[C@@H](NC(N=N)NC1CC1)C(N)=O	393656291	573040128	/nfs/dbraw/zinc/04/01/28/573040128.db2.gz	GMYFRXQJXAUBEV-ZCFIWIBFSA-N	0	0	199.258	-1.178	10	30		AAEERN
CC[C@H](NC(N=N)NC1CC1)C(N)=O	393656287	573040829	/nfs/dbraw/zinc/04/08/29/573040829.db2.gz	GMYFRXQJXAUBEV-LURJTMIESA-N	0	0	199.258	-1.178	10	30		AAEERN
NC(=S)N/N=C/CO	104585597	573041273	/nfs/dbraw/zinc/04/12/73/573041273.db2.gz	KKRXHBLAOZWSPJ-ORCRQEGFSA-N	0	0	133.176	-1.202	10	30		AAEERN
NC1=CC(=O)[C@@H]2O[C@@H]2C1=O	104584481	573041369	/nfs/dbraw/zinc/04/13/69/573041369.db2.gz	PGUTTZYYCLLZHJ-NTSWFWBYSA-N	0	0	139.110	-1.252	10	30		AAEERN
NNOC(=O)CCO	85496071	573043544	/nfs/dbraw/zinc/04/35/44/573043544.db2.gz	FZWHNEXESZOIBF-UHFFFAOYSA-N	0	0	120.108	-1.710	10	30		AAEERN
C#CC[C@H]([NH3+])C(=O)NCCC(=O)[O-]	128461476	573044875	/nfs/dbraw/zinc/04/48/75/573044875.db2.gz	DHJSVMSKRYFTQX-LURJTMIESA-N	0	0	184.195	-1.072	10	30		AAEERN
N#CC[S@@](=O)CC(N)=O	104590423	573044929	/nfs/dbraw/zinc/04/49/29/573044929.db2.gz	HCVFKKUTKXURTD-VIFPVBQESA-N	0	0	146.171	-1.256	10	30		AAEERN
C#CC[C@@H]([NH3+])C(=O)NCC(=O)[O-]	128459420	573045637	/nfs/dbraw/zinc/04/56/37/573045637.db2.gz	QAIWQOGNNKCKPR-RXMQYKEDSA-N	0	0	170.168	-1.462	10	30		AAEERN
N=C1C(=N)C(=O)CCC1=O	104590835	573046220	/nfs/dbraw/zinc/04/62/20/573046220.db2.gz	SDHNWIUQNFNBAI-UHFFFAOYSA-N	0	0	138.126	-1.177	10	30		AAEERN
O=CCC(O)O	113929170	573046369	/nfs/dbraw/zinc/04/63/69/573046369.db2.gz	RGNLCYKNGPYALI-UHFFFAOYSA-N	0	0	90.078	-1.114	10	30		AAEERN
COCCC(=O)ONN	85495822	573046570	/nfs/dbraw/zinc/04/65/70/573046570.db2.gz	INOKGGBWWJJSSZ-UHFFFAOYSA-N	0	0	134.135	-1.056	10	30		AAEERN
CN(CC=NO)CC(=O)NC(N)=O	714621375	573047651	/nfs/dbraw/zinc/04/76/51/573047651.db2.gz	GBPYIVNLSAWIRL-UHFFFAOYSA-N	0	0	188.187	-1.427	10	30		AAEERN
N#CC[S@](=O)CC(N)=O	104590426	573048461	/nfs/dbraw/zinc/04/84/61/573048461.db2.gz	HCVFKKUTKXURTD-SECBINFHSA-N	0	0	146.171	-1.256	10	30		AAEERN
NC(C=O)(C=O)NC=O	104594636	573050466	/nfs/dbraw/zinc/05/04/66/573050466.db2.gz	XOYYGBYPPHKALZ-UHFFFAOYSA-N	0	0	130.103	-2.215	10	30		AAEERN
N#C[C@H]1CN[C@H](C(N)=O)C1	104594889	573050881	/nfs/dbraw/zinc/05/08/81/573050881.db2.gz	HQFVNSYSMQLQOS-WHFBIAKZSA-N	0	0	139.158	-1.027	10	30		AAEERN
N/C(=N\O)N1CCN2C(=O)CC[C@H]2C1	123522849	573052416	/nfs/dbraw/zinc/05/24/16/573052416.db2.gz	OVOGWDGQOOCXRB-LURJTMIESA-N	0	0	198.226	-1.003	10	30		AAEERN
CNOC(=O)CN	104592307	573052502	/nfs/dbraw/zinc/05/25/02/573052502.db2.gz	BVWUWNKBMMZQAJ-UHFFFAOYSA-N	0	0	104.109	-1.377	10	30		AAEERN
N#CCNC(=O)C(=O)Nc1ncc[nH]1	82457903	573055131	/nfs/dbraw/zinc/05/51/31/573055131.db2.gz	OPSMRWKXRMOKPM-UHFFFAOYSA-N	0	0	193.166	-1.590	10	30		AAEERN
C[C@H](N)C(=O)ON	104597421	573055687	/nfs/dbraw/zinc/05/56/87/573055687.db2.gz	CPFYYCSSFPWSNB-REOHCLBHSA-N	0	0	104.109	-1.250	10	30		AAEERN
O=C1C=CNC(=O)C1=O	104599494	573055706	/nfs/dbraw/zinc/05/57/06/573055706.db2.gz	SIENIKPAFZTPPK-UHFFFAOYSA-N	0	0	125.083	-1.232	10	30		AAEERN
CN(C)N=C[C@H](O)[C@H](O)[C@@H](O)CO	308239112	573056618	/nfs/dbraw/zinc/05/66/18/573056618.db2.gz	XILDCHAQSICKLB-ACZMJKKPSA-N	0	0	192.215	-2.391	10	30		AAEERN
CN(C)N=C[C@H](O)[C@@H](O)[C@H](O)CO	308239118	573057668	/nfs/dbraw/zinc/05/76/68/573057668.db2.gz	XILDCHAQSICKLB-RRKCRQDMSA-N	0	0	192.215	-2.391	10	30		AAEERN
CN(C)N=C[C@H](O)[C@H](O)[C@H](O)CO	308239122	573057636	/nfs/dbraw/zinc/05/76/36/573057636.db2.gz	XILDCHAQSICKLB-XVMARJQXSA-N	0	0	192.215	-2.391	10	30		AAEERN
C=CC[C@@H](CO)NC(=O)C(=O)NC	308487480	573059152	/nfs/dbraw/zinc/05/91/52/573059152.db2.gz	PRGBJPNIWBHZPY-LURJTMIESA-N	0	0	186.211	-1.214	10	30		AAEERN
C=CC[C@H](CO)NC(=O)C(=O)NC	308487485	573060863	/nfs/dbraw/zinc/06/08/63/573060863.db2.gz	PRGBJPNIWBHZPY-ZCFIWIBFSA-N	0	0	186.211	-1.214	10	30		AAEERN
C[C@@H]1C(=O)NCCN1/C(N)=N/O	82476428	573061732	/nfs/dbraw/zinc/06/17/32/573061732.db2.gz	DKVFDYVXUDDWFQ-SCSAIBSYSA-N	0	0	172.188	-1.489	10	30		AAEERN
N#C[C@@H]1C(=O)CNC1=O	104604598	573062090	/nfs/dbraw/zinc/06/20/90/573062090.db2.gz	IGRDQZDHTHZVQH-GSVOUGTGSA-N	0	0	124.099	-1.175	10	30		AAEERN
C=CCOC([C@H](O)CO)[C@H](O)CO	308243128	573063699	/nfs/dbraw/zinc/06/36/99/573063699.db2.gz	ZXRYSEKIRIFSDJ-RNFRBKRXSA-N	0	0	192.211	-1.736	10	30		AAEERN
OCCN1CCN/C1=N/O	104602354	573063768	/nfs/dbraw/zinc/06/37/68/573063768.db2.gz	UOMHHGPRXHIGBY-UHFFFAOYSA-N	0	0	145.162	-1.371	10	30		AAEERN
N#C[C@H]1C(=O)CNC1=O	104604595	573064149	/nfs/dbraw/zinc/06/41/49/573064149.db2.gz	IGRDQZDHTHZVQH-VKHMYHEASA-N	0	0	124.099	-1.175	10	30		AAEERN
C=CCOC([C@@H](O)CO)[C@@H](O)CO	308243126	573064253	/nfs/dbraw/zinc/06/42/53/573064253.db2.gz	ZXRYSEKIRIFSDJ-BQBZGAKWSA-N	0	0	192.211	-1.736	10	30		AAEERN
C=CCNc1nnnn1N	104603459	573064279	/nfs/dbraw/zinc/06/42/79/573064279.db2.gz	ILFYPGZMTGYAPE-UHFFFAOYSA-N	0	0	140.150	-1.015	10	30		AAEERN
C#CCONCc1cn(CCO)nn1	393656553	573064566	/nfs/dbraw/zinc/06/45/66/573064566.db2.gz	ITFFISDQDRZZQG-UHFFFAOYSA-N	0	0	196.210	-1.075	10	30		AAEERN
CC1(C)C(=O)NCCN1/C(N)=N/O	82476427	573065648	/nfs/dbraw/zinc/06/56/48/573065648.db2.gz	MGNPORNBEYIGOJ-UHFFFAOYSA-N	0	0	186.215	-1.099	10	30		AAEERN
CC[C@@H]1C(=O)NCCN1/C(N)=N/O	82477349	573066427	/nfs/dbraw/zinc/06/64/27/573066427.db2.gz	PMTZPARQUWVLHT-RXMQYKEDSA-N	0	0	186.215	-1.099	10	30		AAEERN
CC[C@H]1C(=O)NCCN1/C(N)=N/O	82477350	573066487	/nfs/dbraw/zinc/06/64/87/573066487.db2.gz	PMTZPARQUWVLHT-YFKPBYRVSA-N	0	0	186.215	-1.099	10	30		AAEERN
CCNC(=O)C(=O)NO	104607505	573066846	/nfs/dbraw/zinc/06/68/46/573066846.db2.gz	PQAKKZJSBGMLLS-UHFFFAOYSA-N	0	0	132.119	-1.372	10	30		AAEERN
O/N=C1\CNCCN1	104610459	573067536	/nfs/dbraw/zinc/06/75/36/573067536.db2.gz	XUGGUOIHDZUTHI-UHFFFAOYSA-N	0	0	115.136	-1.033	10	30		AAEERN
CNC(=O)[C@@H](C#N)NC=O	104616123	573071511	/nfs/dbraw/zinc/07/15/11/573071511.db2.gz	HNGTVIFJLYRWJZ-SCSAIBSYSA-N	0	0	141.130	-1.629	10	30		AAEERN
CNC(=O)[C@H](C#N)NC=O	104616126	573072615	/nfs/dbraw/zinc/07/26/15/573072615.db2.gz	HNGTVIFJLYRWJZ-BYPYZUCNSA-N	0	0	141.130	-1.629	10	30		AAEERN
ON=C1NCCN1	104615116	573074321	/nfs/dbraw/zinc/07/43/21/573074321.db2.gz	QARCCHGWDHJUNH-UHFFFAOYSA-N	0	0	101.109	-1.076	10	30		AAEERN
CC(=O)N[C@@H](C=O)CO	104619022	573077896	/nfs/dbraw/zinc/07/78/96/573077896.db2.gz	UCDYZMSOUKWOIT-YFKPBYRVSA-N	0	0	131.131	-1.318	10	30		AAEERN
O=C1CN/C(=N/O)CN1	104619392	573079126	/nfs/dbraw/zinc/07/91/26/573079126.db2.gz	FFJZCMVTSVNSES-UHFFFAOYSA-N	0	0	129.119	-1.507	10	30		AAEERN
C#C[C@@H](COC)NN[C@@H](C)C(N)=O	308250749	573079339	/nfs/dbraw/zinc/07/93/39/573079339.db2.gz	FGJYVEKMHDPXRR-BQBZGAKWSA-N	0	0	185.227	-1.397	10	30		AAEERN
C#C[C@H](COC)NN[C@@H](C)C(N)=O	308250750	573079945	/nfs/dbraw/zinc/07/99/45/573079945.db2.gz	FGJYVEKMHDPXRR-NKWVEPMBSA-N	0	0	185.227	-1.397	10	30		AAEERN
C#C[C@H](COC)NN[C@H](C)C(N)=O	308250751	573080512	/nfs/dbraw/zinc/08/05/12/573080512.db2.gz	FGJYVEKMHDPXRR-RNFRBKRXSA-N	0	0	185.227	-1.397	10	30		AAEERN
C#C[C@@H](COC)NN[C@H](C)C(N)=O	308250752	573081466	/nfs/dbraw/zinc/08/14/66/573081466.db2.gz	FGJYVEKMHDPXRR-RQJHMYQMSA-N	0	0	185.227	-1.397	10	30		AAEERN
C#C[C@@H](O)CO	114454762	573081525	/nfs/dbraw/zinc/08/15/25/573081525.db2.gz	GJMTYVRMTSLDDV-SCSAIBSYSA-N	0	0	86.090	-1.027	10	30		AAEERN
CN(CC#N)C(=O)C1(CO)COC1	308252204	573086717	/nfs/dbraw/zinc/08/67/17/573086717.db2.gz	GIHPIHLDURAMQW-UHFFFAOYSA-N	0	0	184.195	-1.023	10	30		AAEERN
CC[C@@]1(C)OC1(C(N)=O)C(N)=O	238272851	573086863	/nfs/dbraw/zinc/08/68/63/573086863.db2.gz	LNXHJNNSNNLNQG-ZCFIWIBFSA-N	0	0	172.184	-1.105	10	30		AAEERN
C[C@@H]1N[C@H](C#N)[C@@H](O)[C@@H]1O	104626995	573087371	/nfs/dbraw/zinc/08/73/71/573087371.db2.gz	IVFGITBYGMIKFI-SLPGGIOYSA-N	0	0	142.158	-1.408	10	30		AAEERN
C[C@@H]1N[C@@H](C#N)[C@@H](O)[C@@H]1O	104626991	573088590	/nfs/dbraw/zinc/08/85/90/573088590.db2.gz	IVFGITBYGMIKFI-UNTFVMJOSA-N	0	0	142.158	-1.408	10	30		AAEERN
C#CC[C@H](N[C@H](C)C(N)=O)C(N)=O	308259289	573088778	/nfs/dbraw/zinc/08/87/78/573088778.db2.gz	MPGSGCIAPSTTMK-RITPCOANSA-N	0	0	183.211	-1.673	10	30		AAEERN
C#CC[C@@H](N[C@H](C)C(N)=O)C(N)=O	308259288	573089687	/nfs/dbraw/zinc/08/96/87/573089687.db2.gz	MPGSGCIAPSTTMK-PHDIDXHHSA-N	0	0	183.211	-1.673	10	30		AAEERN
COC[C@@H](C#N)NC(=O)CC(N)=O	308260356	573090216	/nfs/dbraw/zinc/09/02/16/573090216.db2.gz	MCLGSCLANKKSRY-RXMQYKEDSA-N	0	0	185.183	-1.483	10	30		AAEERN
COC[C@H](C#N)NC(=O)CC(N)=O	308260357	573090336	/nfs/dbraw/zinc/09/03/36/573090336.db2.gz	MCLGSCLANKKSRY-YFKPBYRVSA-N	0	0	185.183	-1.483	10	30		AAEERN
C[NH+](C)CCN[C@H](C#N)CC(N)=O	85623433	573091451	/nfs/dbraw/zinc/09/14/51/573091451.db2.gz	JHUFRCKLGMXGAJ-ZETCQYMHSA-N	0	0	184.243	-1.095	10	30		AAEERN
C#CC[C@@H]([NH3+])C(=O)NCCC(=O)NC	128636542	573092826	/nfs/dbraw/zinc/09/28/26/573092826.db2.gz	JCZBHUSWVCXKQN-SSDOTTSWSA-N	0	0	197.238	-1.411	10	30		AAEERN
CNC(=O)C[C@@H](N)C#N	85624336	573093050	/nfs/dbraw/zinc/09/30/50/573093050.db2.gz	UUXUETJNVZPKGP-SCSAIBSYSA-N	0	0	127.147	-1.027	10	30		AAEERN
CN[C@@H](C#N)CC(N)=O	85623328	573093255	/nfs/dbraw/zinc/09/32/55/573093255.db2.gz	YXQCRGRIJOSPAQ-SCSAIBSYSA-N	0	0	127.147	-1.027	10	30		AAEERN
C#CCN[C@H](C#N)CC(N)=O	85623614	573093540	/nfs/dbraw/zinc/09/35/40/573093540.db2.gz	UZRUMPRYYADAPQ-LURJTMIESA-N	0	0	151.169	-1.023	10	30		AAEERN
CN[C@H](C#N)CC(N)=O	85623327	573094401	/nfs/dbraw/zinc/09/44/01/573094401.db2.gz	YXQCRGRIJOSPAQ-BYPYZUCNSA-N	0	0	127.147	-1.027	10	30		AAEERN
CNC(=O)C[C@H](N)C#N	85624333	573095150	/nfs/dbraw/zinc/09/51/50/573095150.db2.gz	UUXUETJNVZPKGP-BYPYZUCNSA-N	0	0	127.147	-1.027	10	30		AAEERN
C#CCN[C@@H](C#N)CC(N)=O	85623616	573096018	/nfs/dbraw/zinc/09/60/18/573096018.db2.gz	UZRUMPRYYADAPQ-ZCFIWIBFSA-N	0	0	151.169	-1.023	10	30		AAEERN
C#CC[C@H]([NH3+])C(=O)NCCC(=O)NC	128636758	573096070	/nfs/dbraw/zinc/09/60/70/573096070.db2.gz	JCZBHUSWVCXKQN-ZETCQYMHSA-N	0	0	197.238	-1.411	10	30		AAEERN
C[C@H](NC(=O)CC(N)=O)C(=O)NO	308256027	573096325	/nfs/dbraw/zinc/09/63/25/573096325.db2.gz	KQJSTJFVCJNEMS-VKHMYHEASA-N	0	0	189.171	-2.128	10	30		AAEERN
C#C[C@H](COC)NC(=O)CC(N)=O	308255321	573096607	/nfs/dbraw/zinc/09/66/07/573096607.db2.gz	IVADLCIEJBJFFC-ZCFIWIBFSA-N	0	0	184.195	-1.374	10	30		AAEERN
CC[C@@H](O)[C@@H](O)[C@@H](O)C=O	238275940	573097940	/nfs/dbraw/zinc/09/79/40/573097940.db2.gz	UEZOSHSWUKFHAQ-NGJCXOISSA-N	0	0	148.158	-1.322	10	30		AAEERN
Nc1nnc(C(=O)NO)o1	104635932	573098601	/nfs/dbraw/zinc/09/86/01/573098601.db2.gz	GRQOFGZJPRSHFJ-UHFFFAOYSA-N	0	0	144.090	-1.229	10	30		AAEERN
C#C[C@@H](COC)NC(=O)CC(N)=O	308255320	573098699	/nfs/dbraw/zinc/09/86/99/573098699.db2.gz	IVADLCIEJBJFFC-LURJTMIESA-N	0	0	184.195	-1.374	10	30		AAEERN
CN(C/C(N)=N/O)[N+](=O)[O-]	104635768	573099194	/nfs/dbraw/zinc/09/91/94/573099194.db2.gz	RASSLXGOUMQBPL-UHFFFAOYSA-N	0	0	148.122	-1.144	10	30		AAEERN
CC1(C)C(=O)N=C(N)N1O	104634999	573099587	/nfs/dbraw/zinc/09/95/87/573099587.db2.gz	YDLXMGRLFJWXJJ-UHFFFAOYSA-N	0	0	143.146	-1.280	10	30		AAEERN
C[C@@H](NC(=O)CC(N)=O)C(=O)NO	308256026	573099903	/nfs/dbraw/zinc/09/99/03/573099903.db2.gz	KQJSTJFVCJNEMS-GSVOUGTGSA-N	0	0	189.171	-2.128	10	30		AAEERN
CC(=O)N/C(=N\O)C(N)=O	104634133	573101484	/nfs/dbraw/zinc/10/14/84/573101484.db2.gz	DGDXGRTZBODXHL-UHFFFAOYSA-N	0	0	145.118	-1.605	10	30		AAEERN
CON=C(C(N)=O)C(N)=O	104636829	573103657	/nfs/dbraw/zinc/10/36/57/573103657.db2.gz	MHIXOQXRXDCMMA-UHFFFAOYSA-N	0	0	145.118	-2.041	10	30		AAEERN
CNC(=O)NOC(N)=O	104637711	573104542	/nfs/dbraw/zinc/10/45/42/573104542.db2.gz	MGZSAWCSVKPEAK-UHFFFAOYSA-N	0	0	133.107	-1.074	10	30		AAEERN
N#CCC(C(N)=O)C(N)=O	104636007	573104992	/nfs/dbraw/zinc/10/49/92/573104992.db2.gz	KMLZAKPHABEDAL-UHFFFAOYSA-N	0	0	141.130	-1.513	10	30		AAEERN
CC(=O)C1=C(N)CNC1=O	104639980	573106258	/nfs/dbraw/zinc/10/62/58/573106258.db2.gz	HQSOMFZRPUJAFS-UHFFFAOYSA-N	0	0	140.142	-1.082	10	30		AAEERN
NC=C1C(=O)COC1=O	104643268	573107559	/nfs/dbraw/zinc/10/75/59/573107559.db2.gz	SFYATTYGIREFTO-IWQZZHSRSA-N	0	0	127.099	-1.045	10	30		AAEERN
CCNC(=[NH2+])N=C1[N-]C(=O)C(=O)N1	238279594	573107985	/nfs/dbraw/zinc/10/79/85/573107985.db2.gz	FSOWSMBOXHIQDS-UHFFFAOYSA-N	0	0	183.171	-1.867	10	30		AAEERN
CCN[C@H]1N[C@H](C#N)N[C@@H](NCC)N1	308262837	573108371	/nfs/dbraw/zinc/10/83/71/573108371.db2.gz	ORROPVAGRMNTPP-WHUPJOBBSA-N	0	0	198.274	-1.595	10	30		AAEERN
NOC(=O)[C@@H](N)O	104640978	573109130	/nfs/dbraw/zinc/10/91/30/573109130.db2.gz	HMAABAWNEWGKBN-SFOWXEAESA-N	0	0	106.081	-2.320	10	30		AAEERN
NOC(=O)[C@H](N)O	104640982	573110369	/nfs/dbraw/zinc/11/03/69/573110369.db2.gz	HMAABAWNEWGKBN-PVQJCKRUSA-N	0	0	106.081	-2.320	10	30		AAEERN
C=NC(=O)C(N)=O	104642275	573111685	/nfs/dbraw/zinc/11/16/85/573111685.db2.gz	CYWFNRNKPGTLED-UHFFFAOYSA-N	0	0	100.077	-1.301	10	30		AAEERN
CNC(=NC(N)=O)NC	104641044	573111910	/nfs/dbraw/zinc/11/19/10/573111910.db2.gz	IZRKJLYCWDGEBX-UHFFFAOYSA-N	0	0	130.151	-1.140	10	30		AAEERN
N#CCNC(=S)C(N)=O	104647415	573112926	/nfs/dbraw/zinc/11/29/26/573112926.db2.gz	CNLHGHIEVUSBGL-UHFFFAOYSA-N	0	0	143.171	-1.088	10	30		AAEERN
[NH3+][C@@H]([C@H](O)CO)[C@@H](O)C=O	104643714	573113405	/nfs/dbraw/zinc/11/34/05/573113405.db2.gz	MMXFRBUSRCGQCE-VPENINKCSA-N	0	0	149.146	-2.773	10	30		AAEERN
[NH2+]=CNC([O-])=CCO	104643908	573115270	/nfs/dbraw/zinc/11/52/70/573115270.db2.gz	GUGNDMORGBMGRA-UHFFFAOYSA-N	0	0	116.120	-1.118	10	30		AAEERN
NC(=O)/C=N/N=C/C(N)=O	104645242	573115498	/nfs/dbraw/zinc/11/54/98/573115498.db2.gz	LUAJRGQEJLQSDU-FACPPWRESA-N	0	0	142.118	-1.986	10	30		AAEERN
C[C@H](CC#N)NCC(=O)NCCO	308267967	573116187	/nfs/dbraw/zinc/11/61/87/573116187.db2.gz	QTDJEYHMRMZJSS-SSDOTTSWSA-N	0	0	185.227	-1.013	10	30		AAEERN
C[C@@H](CC#N)NCC(=O)NCCO	308267968	573117174	/nfs/dbraw/zinc/11/71/74/573117174.db2.gz	QTDJEYHMRMZJSS-ZETCQYMHSA-N	0	0	185.227	-1.013	10	30		AAEERN
NC1=CC(=O)C=C(N)C1=O	104644151	573117479	/nfs/dbraw/zinc/11/74/79/573117479.db2.gz	VJLWDBOMPJMRSR-UHFFFAOYSA-N	0	0	138.126	-1.177	10	30		AAEERN
N#C[C@H](C(N)=O)C(N)=S	104649696	573118011	/nfs/dbraw/zinc/11/80/11/573118011.db2.gz	PMCYWCGNUVBAKL-UWTATZPHSA-N	0	0	143.171	-1.102	10	30		AAEERN
Cc1cnc(N)c(C(=O)N=C(N)N)n1	197995264	573119277	/nfs/dbraw/zinc/11/92/77/573119277.db2.gz	HUPNUWRBMVGQNK-UHFFFAOYSA-N	0	0	194.198	-1.219	10	30		AAEERN
N#C[C@H](N)[C@@H]1C[C@H]1C(N)=O	104649601	573120247	/nfs/dbraw/zinc/12/02/47/573120247.db2.gz	KKRFJOOBYWWXBW-WDCZJNDASA-N	0	0	139.158	-1.041	10	30		AAEERN
NC#CN	104653357	573123458	/nfs/dbraw/zinc/12/34/58/573123458.db2.gz	PGAFCJWTBHYLDN-UHFFFAOYSA-N	0	0	56.068	-1.178	10	30		AAEERN
CCNNC(=[NH2+])N=C1[N-]C(=O)C(=O)N1	238280791	573124172	/nfs/dbraw/zinc/12/41/72/573124172.db2.gz	ONMNNYOLEIIUKI-UHFFFAOYSA-N	0	0	198.186	-2.363	10	30		AAEERN
C[C@H](O)[C@H](O)C[C@H]([NH3+])C=O	104652396	573124412	/nfs/dbraw/zinc/12/44/12/573124412.db2.gz	GKDHQWIGULXFBO-HCWXCVPCSA-N	0	0	147.174	-1.356	10	30		AAEERN
NC(=O)C(=O)NCC=O	104652506	573126127	/nfs/dbraw/zinc/12/61/27/573126127.db2.gz	VHWSNTPQVTUHAH-UHFFFAOYSA-N	0	0	130.103	-2.213	10	30		AAEERN
CN(CC=O)C(=O)Cn1cncn1	714632733	573126322	/nfs/dbraw/zinc/12/63/22/573126322.db2.gz	WBKUAWZOMWSGHG-UHFFFAOYSA-N	0	0	182.183	-1.065	10	30		AAEERN
C[C@H](O)[C@@H](O)C[C@H]([NH3+])C=O	104652400	573126727	/nfs/dbraw/zinc/12/67/27/573126727.db2.gz	GKDHQWIGULXFBO-ZLUOBGJFSA-N	0	0	147.174	-1.356	10	30		AAEERN
C#CCNC(=O)CNC(=O)COC	308273132	573127817	/nfs/dbraw/zinc/12/78/17/573127817.db2.gz	TZXKZHIPNBCOAW-UHFFFAOYSA-N	0	0	184.195	-1.502	10	30		AAEERN
Cn1ccc(=O)n(CC=O)c1=O	82614849	573127846	/nfs/dbraw/zinc/12/78/46/573127846.db2.gz	YQKHBUQKKLHCOQ-UHFFFAOYSA-N	0	0	168.152	-1.254	10	30		AAEERN
NC(=O)/C=N/OCC(N)=O	104653703	573127978	/nfs/dbraw/zinc/12/79/78/573127978.db2.gz	GTSFPJGMSIMADA-LREOWRDNSA-N	0	0	145.118	-2.041	10	30		AAEERN
NN=C(C(N)=O)C(N)=O	104656507	573134084	/nfs/dbraw/zinc/13/40/84/573134084.db2.gz	GBTZGRSQFANMAV-UHFFFAOYSA-N	0	0	130.107	-2.728	10	30		AAEERN
CC(CO)(CO)NC(=O)CCC=O	308277363	573129373	/nfs/dbraw/zinc/12/93/73/573129373.db2.gz	VPUSTVHUSJJAKR-UHFFFAOYSA-N	0	0	189.211	-1.175	10	30		AAEERN
N#CCNC(=O)CC(N)=O	104655930	573130229	/nfs/dbraw/zinc/13/02/29/573130229.db2.gz	SHVYRXROLCPGEF-UHFFFAOYSA-N	0	0	141.130	-1.498	10	30		AAEERN
NC(=O)NC(/C=N/O)=N\O	104659005	573131295	/nfs/dbraw/zinc/13/12/95/573131295.db2.gz	NUGWFDUNUFMAQQ-ORCRQEGFSA-N	0	0	146.106	-1.098	10	30		AAEERN
C[C@@H](C#N)NC(=O)C[C@H](O)C(N)=O	308279009	573132309	/nfs/dbraw/zinc/13/23/09/573132309.db2.gz	WGCIRDSJWULHLX-WHFBIAKZSA-N	0	0	185.183	-1.749	10	30		AAEERN
NC(=O)N=C1NCCN1	104658722	573132360	/nfs/dbraw/zinc/13/23/60/573132360.db2.gz	RSWXSBGLJUAXKD-UHFFFAOYSA-N	0	0	128.135	-1.386	10	30		AAEERN
C[C@H](C#N)NC(=O)C[C@H](O)C(N)=O	308279008	573132410	/nfs/dbraw/zinc/13/24/10/573132410.db2.gz	WGCIRDSJWULHLX-UHNVWZDZSA-N	0	0	185.183	-1.749	10	30		AAEERN
CONCC(=O)NCC#N	82619064	573132627	/nfs/dbraw/zinc/13/26/27/573132627.db2.gz	JOPPQGNGOAWVRM-UHFFFAOYSA-N	0	0	143.146	-1.223	10	30		AAEERN
N=CN=NCCN=NC=N	104655638	573133980	/nfs/dbraw/zinc/13/39/80/573133980.db2.gz	RVJUMFUDLCTDLP-FACPPWRESA-N	0	0	140.150	-1.068	10	30		AAEERN
COC[C@@H](C(N)=O)N(C)CC#N	393503859	573133998	/nfs/dbraw/zinc/13/39/98/573133998.db2.gz	WCVUMNBRGDAJDY-LURJTMIESA-N	0	0	171.200	-1.058	10	30		AAEERN
N=C1NN=C(N)C1=N[N-]c1[nH]cc[nH+]1	114854150	573134453	/nfs/dbraw/zinc/13/44/53/573134453.db2.gz	GIAQFFDPSYQXKO-UHFFFAOYSA-N	0	0	192.186	-1.179	10	30		AAEERN
NC1=NN=C(N)C1=NNc1ncn[nH]1	114849171	573135307	/nfs/dbraw/zinc/13/53/07/573135307.db2.gz	FPODTKKZLBYTCE-UHFFFAOYSA-N	0	0	193.174	-1.784	10	30		AAEERN
C[C@](N)(C#N)C(N)=O	104659179	573136191	/nfs/dbraw/zinc/13/61/91/573136191.db2.gz	DFWPREUTILPHQS-BYPYZUCNSA-N	0	0	113.120	-1.287	10	30		AAEERN
Cn1c(N)c(C=NO)c(=O)n(C)c1=O	308280428	573136135	/nfs/dbraw/zinc/13/61/35/573136135.db2.gz	XWJVBDGDFTVCKE-UHFFFAOYSA-N	0	0	198.182	-1.526	10	30		AAEERN
C#CC[C@@H](N[C@H]1CCOC1=O)C(N)=O	308507651	573138997	/nfs/dbraw/zinc/13/89/97/573138997.db2.gz	GXJBHIUOGUAYMF-RQJHMYQMSA-N	0	0	196.206	-1.231	10	30		AAEERN
C#CC[C@H](N[C@@H]1CCOC1=O)C(N)=O	308507649	573138091	/nfs/dbraw/zinc/13/80/91/573138091.db2.gz	GXJBHIUOGUAYMF-NKWVEPMBSA-N	0	0	196.206	-1.231	10	30		AAEERN
C#CC[C@H](N[C@H]1CCOC1=O)C(N)=O	308507648	573139213	/nfs/dbraw/zinc/13/92/13/573139213.db2.gz	GXJBHIUOGUAYMF-BQBZGAKWSA-N	0	0	196.206	-1.231	10	30		AAEERN
C#CC[C@@H](N[C@@H]1CCOC1=O)C(N)=O	308507650	573140087	/nfs/dbraw/zinc/14/00/87/573140087.db2.gz	GXJBHIUOGUAYMF-RNFRBKRXSA-N	0	0	196.206	-1.231	10	30		AAEERN
CCOCC(=O)N[C@H](C#N)C(N)=O	393548900	573143398	/nfs/dbraw/zinc/14/33/98/573143398.db2.gz	SHJHSUWSWNWGGR-RXMQYKEDSA-N	0	0	185.183	-1.483	10	30		AAEERN
N#Cc1ncn(CC(=O)N2CC2)n1	306399100	573145238	/nfs/dbraw/zinc/14/52/38/573145238.db2.gz	MEHBNDYAVQPYGW-UHFFFAOYSA-N	0	0	177.167	-1.008	10	30		AAEERN
CN1CCO[C@@H](CN/C(N)=N/O)C1	85791429	573147661	/nfs/dbraw/zinc/14/76/61/573147661.db2.gz	GZNQNANNJWEEEO-LURJTMIESA-N	0	0	188.231	-1.390	10	30		AAEERN
N#CCCC(F)(C(N)=O)C(N)=O	238622799	573148750	/nfs/dbraw/zinc/14/87/50/573148750.db2.gz	BJLGOLNZUSQQFM-UHFFFAOYSA-N	0	0	173.147	-1.031	10	30		AAEERN
CN1CCO[C@H](CN/C(N)=N/O)C1	85791426	573149440	/nfs/dbraw/zinc/14/94/40/573149440.db2.gz	GZNQNANNJWEEEO-ZCFIWIBFSA-N	0	0	188.231	-1.390	10	30		AAEERN
N#C[C@H]1CNCCN1CCC(N)=O	85804305	573156963	/nfs/dbraw/zinc/15/69/63/573156963.db2.gz	IJTSCULOXYNOEQ-ZETCQYMHSA-N	0	0	182.227	-1.341	10	30		AAEERN
CNC(=O)CN1CCNC[C@@H]1C#N	85805147	573156242	/nfs/dbraw/zinc/15/62/42/573156242.db2.gz	KVPXORHWXAXBLB-ZETCQYMHSA-N	0	0	182.227	-1.470	10	30		AAEERN
CCNC(=O)CN1CCNC[C@H]1C#N	85805445	573155903	/nfs/dbraw/zinc/15/59/03/573155903.db2.gz	WGIUFHCWLHCMAR-MRVPVSSYSA-N	0	0	196.254	-1.080	10	30		AAEERN
CN(C)N=Cc1cc(=O)[nH]c(=O)[nH]1	238294524	573155958	/nfs/dbraw/zinc/15/59/58/573155958.db2.gz	RNTNZRXHABOVCU-XBXARRHUSA-N	0	0	182.183	-1.041	10	30		AAEERN
CNC(=O)CCN1CCNC[C@@H]1C#N	85804932	573156011	/nfs/dbraw/zinc/15/60/11/573156011.db2.gz	MYRMLRGSOCYFRB-QMMMGPOBSA-N	0	0	196.254	-1.080	10	30		AAEERN
CCNC(=O)CN1CCNC[C@@H]1C#N	85805442	573156174	/nfs/dbraw/zinc/15/61/74/573156174.db2.gz	WGIUFHCWLHCMAR-QMMMGPOBSA-N	0	0	196.254	-1.080	10	30		AAEERN
N#C[C@@H]1CNCCN1CCOCCO	85804635	573156324	/nfs/dbraw/zinc/15/63/24/573156324.db2.gz	FVOVGDYIZZCUCT-SECBINFHSA-N	0	0	199.254	-1.207	10	30		AAEERN
N#C[C@H]1CNCCN1CCO	85803681	573156762	/nfs/dbraw/zinc/15/67/62/573156762.db2.gz	PDVRQQIFYQUWLY-ZETCQYMHSA-N	0	0	155.201	-1.224	10	30		AAEERN
CC(=O)NCCN1CCNC[C@H]1C#N	85804330	573157339	/nfs/dbraw/zinc/15/73/39/573157339.db2.gz	YISWFODFHSRXSW-SECBINFHSA-N	0	0	196.254	-1.080	10	30		AAEERN
C[C@@H](C(N)=O)N1CCNC[C@@H]1C#N	85805189	573158155	/nfs/dbraw/zinc/15/81/55/573158155.db2.gz	DHQSHYYGIPBXBI-BQBZGAKWSA-N	0	0	182.227	-1.342	10	30		AAEERN
N#C[C@@H]1CNCCN1CCO	85803676	573157584	/nfs/dbraw/zinc/15/75/84/573157584.db2.gz	PDVRQQIFYQUWLY-SSDOTTSWSA-N	0	0	155.201	-1.224	10	30		AAEERN
CNC(=O)[C@@H](C)N1CCNC[C@@H]1C#N	85803797	573158166	/nfs/dbraw/zinc/15/81/66/573158166.db2.gz	BZBVZTNCVPATLM-SFYZADRCSA-N	0	0	196.254	-1.082	10	30		AAEERN
CNC(=O)CCN1CCNC[C@H]1C#N	85804935	573158227	/nfs/dbraw/zinc/15/82/27/573158227.db2.gz	MYRMLRGSOCYFRB-MRVPVSSYSA-N	0	0	196.254	-1.080	10	30		AAEERN
CC(=O)NCCN1CCNC[C@@H]1C#N	85804327	573158524	/nfs/dbraw/zinc/15/85/24/573158524.db2.gz	YISWFODFHSRXSW-VIFPVBQESA-N	0	0	196.254	-1.080	10	30		AAEERN
COC(=O)CN1CCNC[C@H]1C#N	85805627	573158581	/nfs/dbraw/zinc/15/85/81/573158581.db2.gz	WGPRJSUDUGAKOW-SSDOTTSWSA-N	0	0	183.211	-1.043	10	30		AAEERN
C[C@H](C(N)=O)N1CCNC[C@@H]1C#N	85805196	573158646	/nfs/dbraw/zinc/15/86/46/573158646.db2.gz	DHQSHYYGIPBXBI-RQJHMYQMSA-N	0	0	182.227	-1.342	10	30		AAEERN
COC(=O)CN1CCNC[C@@H]1C#N	85805623	573158925	/nfs/dbraw/zinc/15/89/25/573158925.db2.gz	WGPRJSUDUGAKOW-ZETCQYMHSA-N	0	0	183.211	-1.043	10	30		AAEERN
C[C@H](CN1CCNC[C@@H]1C#N)C(N)=O	85805093	573158942	/nfs/dbraw/zinc/15/89/42/573158942.db2.gz	JMIMQEQBHBJZCP-SFYZADRCSA-N	0	0	196.254	-1.095	10	30		AAEERN
N#C[C@@H]1CNCCN1CC(N)=O	85804871	573159216	/nfs/dbraw/zinc/15/92/16/573159216.db2.gz	HOMZLLNREIUPOA-ZCFIWIBFSA-N	0	0	168.200	-1.731	10	30		AAEERN
CNC(=O)[C@H](C)N1CCNC[C@@H]1C#N	85803792	573159244	/nfs/dbraw/zinc/15/92/44/573159244.db2.gz	BZBVZTNCVPATLM-YUMQZZPRSA-N	0	0	196.254	-1.082	10	30		AAEERN
N#C[C@H]1CNCCN1CC(N)=O	85804875	573159474	/nfs/dbraw/zinc/15/94/74/573159474.db2.gz	HOMZLLNREIUPOA-LURJTMIESA-N	0	0	168.200	-1.731	10	30		AAEERN
CNC(=O)CN1CCNC[C@H]1C#N	85805151	573159758	/nfs/dbraw/zinc/15/97/58/573159758.db2.gz	KVPXORHWXAXBLB-SSDOTTSWSA-N	0	0	182.227	-1.470	10	30		AAEERN
C[C@@H](CN1CCNC[C@@H]1C#N)C(N)=O	85805089	573159918	/nfs/dbraw/zinc/15/99/18/573159918.db2.gz	JMIMQEQBHBJZCP-YUMQZZPRSA-N	0	0	196.254	-1.095	10	30		AAEERN
C[C@H](O)[C@@H](O)C[C@@H](O)C=O	115105780	573160215	/nfs/dbraw/zinc/16/02/15/573160215.db2.gz	GNTQICZXQYZQNE-JKUQZMGJSA-N	0	0	148.158	-1.322	10	30		AAEERN
COC(=O)C[C@H](O)[C@H](O)[C@H](O)C=O	225448212	573162419	/nfs/dbraw/zinc/16/24/19/573162419.db2.gz	WPYIIOBBHVHZHY-BFHQHQDPSA-N	0	0	192.167	-2.169	10	30		AAEERN
CN(OS(=O)(=O)[O-])C(N)=[NH2+]	238296764	573164960	/nfs/dbraw/zinc/16/49/60/573164960.db2.gz	DTWYVIABXRSAQU-UHFFFAOYSA-N	0	0	169.162	-1.454	10	30		AAEERN
C#C[C@@H](O)[C@H](O)C#C	115176420	573167559	/nfs/dbraw/zinc/16/75/59/573167559.db2.gz	MZEDCJORJFRCCD-PHDIDXHHSA-N	0	0	110.112	-1.025	10	30		AAEERN
N#C[C@H]1CS(=O)(=O)C[C@H](CO)N1	215080643	573170077	/nfs/dbraw/zinc/17/00/77/573170077.db2.gz	HPIDQNKWYJCXHU-WDSKDSINSA-N	0	0	190.224	-1.743	10	30		AAEERN
N#C[C@@H]1CS(=O)(=O)C[C@@H](CO)N1	215080601	573170137	/nfs/dbraw/zinc/17/01/37/573170137.db2.gz	HPIDQNKWYJCXHU-PHDIDXHHSA-N	0	0	190.224	-1.743	10	30		AAEERN
N#C[C@@H]1CS(=O)(=O)C[C@H](CO)N1	215080552	573171341	/nfs/dbraw/zinc/17/13/41/573171341.db2.gz	HPIDQNKWYJCXHU-RITPCOANSA-N	0	0	190.224	-1.743	10	30		AAEERN
C#CC[C@@H]([NH3+])C(=O)N1CC(C(=O)[O-])C1	128995958	573171462	/nfs/dbraw/zinc/17/14/62/573171462.db2.gz	JVYIOUKYTVCAMT-SSDOTTSWSA-N	0	0	196.206	-1.120	10	30		AAEERN
C#CC[C@H]([NH3+])C(=O)N1CC(C(=O)[O-])C1	128995700	573172410	/nfs/dbraw/zinc/17/24/10/573172410.db2.gz	JVYIOUKYTVCAMT-ZETCQYMHSA-N	0	0	196.206	-1.120	10	30		AAEERN
CN(C)/C=C1/C(=O)NC(=O)C1=O	238305886	573180187	/nfs/dbraw/zinc/18/01/87/573180187.db2.gz	FLYLOAUBMWCPEU-ONEGZZNKSA-N	0	0	168.152	-1.343	10	30		AAEERN
CN1CCN(/C(N)=N/O)CC1=O	82775070	573189866	/nfs/dbraw/zinc/18/98/66/573189866.db2.gz	SUYFMRGZTIEGPW-UHFFFAOYSA-N	0	0	172.188	-1.536	10	30		AAEERN
N=NC(N)NNCCO	104689556	573190194	/nfs/dbraw/zinc/19/01/94/573190194.db2.gz	DBDPCOUNYQUJKW-UHFFFAOYSA-N	0	0	133.155	-2.739	10	30		AAEERN
N#C[C@@H]1NC[C@@H](O)C[C@H]1O	104692281	573190336	/nfs/dbraw/zinc/19/03/36/573190336.db2.gz	MDDQKULURNDVFH-HCWXCVPCSA-N	0	0	142.158	-1.406	10	30		AAEERN
C[C@]1(O)C(=O)C=C[C@H](O)[C@H]1O	90614779	573197649	/nfs/dbraw/zinc/19/76/49/573197649.db2.gz	HAANJZCKWHVEEU-JHYUDYDFSA-N	0	0	158.153	-1.402	10	30		AAEERN
O=C([O-])[C@@H](CS)[NH2+]CCO	115356859	573192011	/nfs/dbraw/zinc/19/20/11/573192011.db2.gz	FHVKUMVJDWVCBT-SCSAIBSYSA-N	0	0	165.214	-1.049	10	30		AAEERN
N#CCC(=O)N[C@H]1CNC1=O	142224391	573192475	/nfs/dbraw/zinc/19/24/75/573192475.db2.gz	XLDBQTFOCHMNSP-BYPYZUCNSA-N	0	0	153.141	-1.485	10	30		AAEERN
NS(=O)(=O)N1CNC[C@@H](S)C1	115475384	573194596	/nfs/dbraw/zinc/19/45/96/573194596.db2.gz	NJUWRQHKLHULOJ-SCSAIBSYSA-N	0	0	197.285	-1.649	10	30		AAEERN
N#CNC1=N[C@@H](O)[C@H](O)N1	104695913	573196664	/nfs/dbraw/zinc/19/66/64/573196664.db2.gz	UZXYVYPKVZIXFS-HRFVKAFMSA-N	0	0	142.118	-2.347	10	30		AAEERN
O=C(/C=N/O)NCCO	104694866	573197031	/nfs/dbraw/zinc/19/70/31/573197031.db2.gz	TUQYEXYSJGCEIN-ZZXKWVIFSA-N	0	0	132.119	-1.445	10	30		AAEERN
NS(=O)(=O)N1CNC[C@H](S)C1	115475385	573198140	/nfs/dbraw/zinc/19/81/40/573198140.db2.gz	NJUWRQHKLHULOJ-BYPYZUCNSA-N	0	0	197.285	-1.649	10	30		AAEERN
CC[C@H](O)[C@@H](O)[C@@H](O)C=O	238311300	573202157	/nfs/dbraw/zinc/20/21/57/573202157.db2.gz	UEZOSHSWUKFHAQ-HCWXCVPCSA-N	0	0	148.158	-1.322	10	30		AAEERN
CCNC(=O)C(=O)[N+](=O)[O-]	104704726	573202188	/nfs/dbraw/zinc/20/21/88/573202188.db2.gz	PAWLXOURQRCJJU-UHFFFAOYSA-N	0	0	146.102	-1.074	10	30		AAEERN
C=CCO[C@H]([C@@H](O)CO)[C@H](O)CO	308243127	573206482	/nfs/dbraw/zinc/20/64/82/573206482.db2.gz	ZXRYSEKIRIFSDJ-JIGDXULJSA-N	0	0	192.211	-1.736	10	30		AAEERN
CN[C@H](C=O)[C@H](O)C=O	104705881	573206638	/nfs/dbraw/zinc/20/66/38/573206638.db2.gz	OSSXWJARYXRGCO-RFZPGFLSSA-N	0	0	131.131	-1.667	10	30		AAEERN
C[C@@H](NC(N)=O)C(=O)N(C)CC=O	714647243	573206672	/nfs/dbraw/zinc/20/66/72/573206672.db2.gz	HZHYTFLMJJLIGE-RXMQYKEDSA-N	0	0	187.199	-1.300	10	30		AAEERN
CN[C@@H](C=O)[C@@H](O)C=O	104705884	573207587	/nfs/dbraw/zinc/20/75/87/573207587.db2.gz	OSSXWJARYXRGCO-WHFBIAKZSA-N	0	0	131.131	-1.667	10	30		AAEERN
CNNC(=[NH2+])N=C1[N-]C(=O)C(=O)N1	238307121	573211480	/nfs/dbraw/zinc/21/14/80/573211480.db2.gz	PQQNNHXKAVJZMN-UHFFFAOYSA-N	0	0	184.159	-2.753	10	30		AAEERN
CN[C@H](C=O)[C@@H](O)C=O	104705886	573209885	/nfs/dbraw/zinc/20/98/85/573209885.db2.gz	OSSXWJARYXRGCO-UHNVWZDZSA-N	0	0	131.131	-1.667	10	30		AAEERN
COC1CC(=O)C(=O)[C@](C)(O)[C@H]1O	85936263	573210236	/nfs/dbraw/zinc/21/02/36/573210236.db2.gz	CQQQJOUVFXTXRF-FXQIFTODSA-N	0	0	188.179	-1.428	10	30		AAEERN
CC[C@]1(C)OC1(C(N)=O)C(N)=O	238307228	573210640	/nfs/dbraw/zinc/21/06/40/573210640.db2.gz	LNXHJNNSNNLNQG-LURJTMIESA-N	0	0	172.184	-1.105	10	30		AAEERN
CN=C(NC#N)N1CCS1(=O)=O	238313956	573214020	/nfs/dbraw/zinc/21/40/20/573214020.db2.gz	VUFLKEVRWDFHCP-UHFFFAOYSA-N	0	0	188.212	-1.312	10	30		AAEERN
O=CN[C@@H](C=O)CO	104733284	573219781	/nfs/dbraw/zinc/21/97/81/573219781.db2.gz	OVCKJDJYSPLREM-BYPYZUCNSA-N	0	0	117.104	-1.708	10	30		AAEERN
O=CCNCC=O	104733372	573220362	/nfs/dbraw/zinc/22/03/62/573220362.db2.gz	GTTKBWOPWPYBST-UHFFFAOYSA-N	0	0	101.105	-1.026	10	30		AAEERN
COC1CN(C(=O)C(=O)NCC#N)C1	308524771	573231128	/nfs/dbraw/zinc/23/11/28/573231128.db2.gz	IORQPLAMHINDGR-UHFFFAOYSA-N	0	0	197.194	-1.517	10	30		AAEERN
O=C1CC(CO)[C@H](O)C(=O)[C@H]1O	104867261	573232346	/nfs/dbraw/zinc/23/23/46/573232346.db2.gz	WQMTVIWUDHFWNR-ACZMJKKPSA-N	0	0	174.152	-2.430	10	30		AAEERN
C[C@H]1O[C@H](O)[C@H](O)[C@@]1(O)C=O	104887685	573232368	/nfs/dbraw/zinc/23/23/68/573232368.db2.gz	PSLNNVPHIJQGRF-DPYQTVNSSA-N	0	0	162.141	-1.986	10	30		AAEERN
O=C1CC(CO)[C@H](O)C(=O)[C@H]1O	104867257	573232445	/nfs/dbraw/zinc/23/24/45/573232445.db2.gz	WQMTVIWUDHFWNR-LYFYHCNISA-N	0	0	174.152	-2.430	10	30		AAEERN
C[C@H]1O[C@H](O)[C@H](O)[C@]1(O)C=O	104887689	573232560	/nfs/dbraw/zinc/23/25/60/573232560.db2.gz	PSLNNVPHIJQGRF-VANKVMQKSA-N	0	0	162.141	-1.986	10	30		AAEERN
O=C[C@@H]1OC(=O)[C@H](O)[C@H](O)[C@@H]1O	104863555	573232644	/nfs/dbraw/zinc/23/26/44/573232644.db2.gz	JBQGSJDKHSBLDG-NRXMZTRTSA-N	0	0	176.124	-2.807	10	30	biogenic	AAEERN
C[C@@H]1O[C@H](O)[C@H](O)[C@]1(O)C=O	104887693	573232957	/nfs/dbraw/zinc/23/29/57/573232957.db2.gz	PSLNNVPHIJQGRF-BXKVDMCESA-N	0	0	162.141	-1.986	10	30		AAEERN
C=CCNC(=O)Cn1cn[nH]c1=O	308321314	573242284	/nfs/dbraw/zinc/24/22/84/573242284.db2.gz	BIQGVNHZALUZRT-UHFFFAOYSA-N	0	0	182.183	-1.126	10	30		AAEERN
COCCNC(=O)CN(C)CC=O	50147978	573245066	/nfs/dbraw/zinc/24/50/66/573245066.db2.gz	HXTDNAVHVHVCNR-UHFFFAOYSA-N	0	0	188.227	-1.120	10	30		AAEERN
C=CC[C@H](O)[C@@H](NC=O)[C@H](O)CO	215104707	573249002	/nfs/dbraw/zinc/24/90/02/573249002.db2.gz	ZDQRCYCRIRWPDN-XLPZGREQSA-N	0	0	189.211	-1.609	10	30		AAEERN
N=C1NC(=N)/C(=N/O)C(=O)N1	105281274	573249098	/nfs/dbraw/zinc/24/90/98/573249098.db2.gz	IOULISSXSBTFAC-OQYWKCLKSA-N	0	0	155.117	-1.552	10	30		AAEERN
C[C@@H](O)C(=O)OCC(=O)NCC#N	308328138	573252370	/nfs/dbraw/zinc/25/23/70/573252370.db2.gz	IHLAVEOQZJBXNP-RXMQYKEDSA-N	0	0	186.167	-1.450	10	30		AAEERN
COC1(C=O)CS(=O)(=O)C1	258611217	573252643	/nfs/dbraw/zinc/25/26/43/573252643.db2.gz	VVMVDCAWWAUNLH-UHFFFAOYSA-N	0	0	164.182	-1.001	10	30		AAEERN
COCCNN=Cc1nnn(C)n1	308328206	573255189	/nfs/dbraw/zinc/25/51/89/573255189.db2.gz	GZQNOIDZGXXIQE-UHFFFAOYSA-N	0	0	184.203	-1.220	10	30		AAEERN
C[C@H](O)C(=O)OCC(=O)NCC#N	308328139	573255245	/nfs/dbraw/zinc/25/52/45/573255245.db2.gz	IHLAVEOQZJBXNP-YFKPBYRVSA-N	0	0	186.167	-1.450	10	30		AAEERN
C#C[C@@H](O)[C@H](O)COC	238328417	573261725	/nfs/dbraw/zinc/26/17/25/573261725.db2.gz	DVTYHMJDYWTGFH-PHDIDXHHSA-N	0	0	130.143	-1.012	10	30		AAEERN
CN1N[C@@H](CC=O)C(=O)N(C)C1=O	238327036	573262285	/nfs/dbraw/zinc/26/22/85/573262285.db2.gz	USQQSQDZCWFTQG-YFKPBYRVSA-N	0	0	185.183	-1.028	10	30		AAEERN
N/C(=N\O)C(=NO)/C(N)=N/O	105406442	573262329	/nfs/dbraw/zinc/26/23/29/573262329.db2.gz	RHKWXRFPUPBKHG-UHFFFAOYSA-N	0	0	161.121	-1.691	10	30		AAEERN
CC(CO)(CO)NC/C(N)=N/O	129258996	573263204	/nfs/dbraw/zinc/26/32/04/573263204.db2.gz	IEAGHWFXZCLWFN-UHFFFAOYSA-N	0	0	177.204	-1.934	10	30		AAEERN
C[C@](O)(CO)CNC(=O)CCC=O	308333723	573263900	/nfs/dbraw/zinc/26/39/00/573263900.db2.gz	MKQSWYRTYYOFGG-MRVPVSSYSA-N	0	0	189.211	-1.175	10	30		AAEERN
O=C(C[C@@H](O)C(=O)NO)NO	142376662	573264484	/nfs/dbraw/zinc/26/44/84/573264484.db2.gz	DTOMMLBRARJZAA-UWTATZPHSA-N	0	0	164.117	-2.252	10	30		AAEERN
COC[C@@H](O)[C@@H](O)C=O	238327880	573264787	/nfs/dbraw/zinc/26/47/87/573264787.db2.gz	DKECSTUFCCTWLZ-CRCLSJGQSA-N	0	0	134.131	-1.447	10	30		AAEERN
C[C@H](NC(C)(CO)CO)/C(N)=N/O	129260560	573265236	/nfs/dbraw/zinc/26/52/36/573265236.db2.gz	LRRQEXZPZLFBFS-YFKPBYRVSA-N	0	0	191.231	-1.546	10	30		AAEERN
CN1N[C@H](CC=O)C(=O)N(C)C1=O	238327173	573265630	/nfs/dbraw/zinc/26/56/30/573265630.db2.gz	USQQSQDZCWFTQG-RXMQYKEDSA-N	0	0	185.183	-1.028	10	30		AAEERN
CN1CC(=O)N(C)[C@@H](C=O)C1=O	238328053	573265952	/nfs/dbraw/zinc/26/59/52/573265952.db2.gz	URLTZKWVAQLCQP-YFKPBYRVSA-N	0	0	170.168	-1.516	10	30		AAEERN
CN1CC(=O)N(C)[C@H](C=O)C1=O	238328103	573266338	/nfs/dbraw/zinc/26/63/38/573266338.db2.gz	URLTZKWVAQLCQP-RXMQYKEDSA-N	0	0	170.168	-1.516	10	30		AAEERN
C#C[C@H](O)[C@H](O)COC	238327863	573266349	/nfs/dbraw/zinc/26/63/49/573266349.db2.gz	DVTYHMJDYWTGFH-NTSWFWBYSA-N	0	0	130.143	-1.012	10	30		AAEERN
C#CCNC(=O)CN(C)CC=O	714668518	573266653	/nfs/dbraw/zinc/26/66/53/573266653.db2.gz	CEXUQEJOWJSQDR-UHFFFAOYSA-N	0	0	168.196	-1.134	10	30		AAEERN
O=C(C[C@H](O)C(=O)NO)NO	142376473	573267386	/nfs/dbraw/zinc/26/73/86/573267386.db2.gz	DTOMMLBRARJZAA-REOHCLBHSA-N	0	0	164.117	-2.252	10	30		AAEERN
O=CCN1CCNCC1=O	257994301	573286901	/nfs/dbraw/zinc/28/69/01/573286901.db2.gz	FTSOKRSBBBZNBH-UHFFFAOYSA-N	0	0	142.158	-1.383	10	30		AAEERN
CN(CC=O)CC(=O)NC(N)=O	714668931	573296748	/nfs/dbraw/zinc/29/67/48/573296748.db2.gz	GSELRVYRBCXLSD-UHFFFAOYSA-N	0	0	173.172	-1.688	10	30		AAEERN
C=C[C@@H](O)[C@@H](O)[C@@H]([NH3+])CC(=O)[O-]	238639842	573296757	/nfs/dbraw/zinc/29/67/57/573296757.db2.gz	XRNFINGFSMYNHO-BFHQHQDPSA-N	0	0	175.184	-1.304	10	30		AAEERN
CS(=O)(=O)ON	106398064	573297567	/nfs/dbraw/zinc/29/75/67/573297567.db2.gz	NHCGQXPQGHFCPN-UHFFFAOYSA-N	0	0	111.122	-1.164	10	30		AAEERN
Cn1cc([C@@H](C#N)NCCO)nn1	308343406	573304009	/nfs/dbraw/zinc/30/40/09/573304009.db2.gz	SKEMLICHIOUBIM-ZCFIWIBFSA-N	0	0	181.199	-1.038	10	30		AAEERN
Cn1cc([C@H](C#N)NCCO)nn1	308343405	573305309	/nfs/dbraw/zinc/30/53/09/573305309.db2.gz	SKEMLICHIOUBIM-LURJTMIESA-N	0	0	181.199	-1.038	10	30		AAEERN
CO[C@@H]1O[C@@H](C=O)CO[C@@H]1O	238345306	573309716	/nfs/dbraw/zinc/30/97/16/573309716.db2.gz	VAOKWEFDAUGQBU-HCWXCVPCSA-N	0	0	162.141	-1.108	10	30		AAEERN
CNC(=O)NC(=O)[C@H](C#N)NC(C)=O	238345482	573310809	/nfs/dbraw/zinc/31/08/09/573310809.db2.gz	XEVCZENFCOTWLH-YFKPBYRVSA-N	0	0	198.182	-1.530	10	30		AAEERN
CNC(=O)NC(=O)[C@@H](C#N)NC(C)=O	238346559	573311447	/nfs/dbraw/zinc/31/14/47/573311447.db2.gz	XEVCZENFCOTWLH-RXMQYKEDSA-N	0	0	198.182	-1.530	10	30		AAEERN
CO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1C=O	238351654	573315811	/nfs/dbraw/zinc/31/58/11/573315811.db2.gz	OGFGAEPEEIGJAL-BNHYGAARSA-N	0	0	176.168	-1.474	10	30		AAEERN
Cn1nnc(C[C@@](C)(O)C=O)n1	236159226	573318148	/nfs/dbraw/zinc/31/81/48/573318148.db2.gz	GGWBFCAQMXXOBM-ZCFIWIBFSA-N	0	0	170.172	-1.298	10	30		AAEERN
CO[C@@H]1O[C@H](CO)[C@@H](C=O)[C@@H]1O	238351204	573318446	/nfs/dbraw/zinc/31/84/46/573318446.db2.gz	DJDBATVEBVKVNO-MVIOUDGNSA-N	0	0	176.168	-1.474	10	30		AAEERN
C[C@H](CO)N(C)C(=O)C/C(N)=N/O	132562357	573320860	/nfs/dbraw/zinc/32/08/60/573320860.db2.gz	SLFWWALVDMYGSF-RXMQYKEDSA-N	0	0	189.215	-1.038	10	30		AAEERN
N=NC(N)N1CCS(=O)CC1	82955294	573321325	/nfs/dbraw/zinc/32/13/25/573321325.db2.gz	QZSVDPLSTTYKKC-UHFFFAOYSA-N	0	0	176.245	-1.761	10	30		AAEERN
Cn1cc(NC(N)N=N)cn1	82955491	573321402	/nfs/dbraw/zinc/32/14/02/573321402.db2.gz	NXZJNMAPUWHMDQ-UHFFFAOYSA-N	0	0	154.177	-1.170	10	30		AAEERN
C[C@@H]1CC[C@@H](C(N)=O)CN1C(N)N=N	82955310	573321431	/nfs/dbraw/zinc/32/14/31/573321431.db2.gz	KEQBNVRYMCAKNU-PHDIDXHHSA-N	0	0	199.258	-1.239	10	30		AAEERN
C[C@@H](NC(N)N=N)C(N)=O	82955494	573321597	/nfs/dbraw/zinc/32/15/97/573321597.db2.gz	QTBAOPRQOSJFJK-UWTATZPHSA-N	0	0	145.166	-2.362	10	30		AAEERN
N=NC(N)NC1CCOCC1	82955501	573321733	/nfs/dbraw/zinc/32/17/33/573321733.db2.gz	AFJPQGLANSIOGK-UHFFFAOYSA-N	0	0	158.205	-1.057	10	30		AAEERN
N=NC(N)NCC(N)=O	82955416	573321928	/nfs/dbraw/zinc/32/19/28/573321928.db2.gz	XAJDWBBOLNQDLL-UHFFFAOYSA-N	0	0	131.139	-2.750	10	30		AAEERN
COC[C@H](C)NC(N)N=N	82955426	573322114	/nfs/dbraw/zinc/32/21/14/573322114.db2.gz	AWUNNGAUCVMRSZ-BYPYZUCNSA-N	0	0	146.194	-1.201	10	30		AAEERN
CCOC(=O)CNC(N)N=N	82955504	573322197	/nfs/dbraw/zinc/32/21/97/573322197.db2.gz	LLHTVBQHVUKMGQ-UHFFFAOYSA-N	0	0	160.177	-1.673	10	30		AAEERN
N=NC(N)NC[C@@H]1CCCO1	82955449	573323546	/nfs/dbraw/zinc/32/35/46/573323546.db2.gz	OCOYTXPSMBVYOC-YFKPBYRVSA-N	0	0	158.205	-1.057	10	30		AAEERN
N=NC(N)NCCC(N)=O	82955489	573323310	/nfs/dbraw/zinc/32/33/10/573323310.db2.gz	QNQQGKPLXMMTSP-UHFFFAOYSA-N	0	0	145.166	-2.360	10	30		AAEERN
Cn1cnnc1CNC(N)N=N	82955550	573323582	/nfs/dbraw/zinc/32/35/82/573323582.db2.gz	FEHLXPLOAJKPSJ-UHFFFAOYSA-N	0	0	169.192	-1.907	10	30		AAEERN
COCCn1cc(NC(N)N=N)cn1	82955731	573330406	/nfs/dbraw/zinc/33/04/06/573330406.db2.gz	OJODNKITWMHEET-UHFFFAOYSA-N	0	0	198.230	-1.061	10	30		AAEERN
[NH3+][C@H](C(=O)[O-])[C@H](O)C(=O)NO	143535247	573332038	/nfs/dbraw/zinc/33/20/38/573332038.db2.gz	MLDGCMOCZJFBMR-LWMBPPNESA-N	0	0	164.117	-2.735	10	30		AAEERN
COS(=O)(=O)C[C@@H]([NH3+])C(=O)[O-]	238362960	573346443	/nfs/dbraw/zinc/34/64/43/573346443.db2.gz	PEWMEKNNYFVRTF-GSVOUGTGSA-N	0	0	183.185	-1.626	10	30		AAEERN
C#CCN(CC#C)C(=O)CC(N)=O	308358656	573349206	/nfs/dbraw/zinc/34/92/06/573349206.db2.gz	CKSQSYXLSHPUDB-UHFFFAOYSA-N	0	0	178.191	-1.043	10	30		AAEERN
CS(=O)(=O)OC[C@@H](O)CO	117636122	573354402	/nfs/dbraw/zinc/35/44/02/573354402.db2.gz	KHKXPBTUCRNATA-BYPYZUCNSA-N	0	0	170.186	-1.684	10	30		AAEERN
CON(CCO)CC(=O)NCC#N	308362738	573359173	/nfs/dbraw/zinc/35/91/73/573359173.db2.gz	MUBJRLGCIXTDQY-UHFFFAOYSA-N	0	0	187.199	-1.518	10	30		AAEERN
C=C(N)[C@H](N)C(=O)OC	238361403	573359986	/nfs/dbraw/zinc/35/99/86/573359986.db2.gz	SUXGLZOCCKSWEX-BYPYZUCNSA-N	0	0	130.147	-1.041	10	30		AAEERN
C[C@@H](C#N)N1C[C@H](O)[C@H](O)C1	86331655	573364779	/nfs/dbraw/zinc/36/47/79/573364779.db2.gz	CENJGRWJVMZDQY-LYFYHCNISA-N	0	0	156.185	-1.064	10	30		AAEERN
C[C@H](C#N)N1C[C@H](O)[C@H](O)C1	86331658	573365130	/nfs/dbraw/zinc/36/51/30/573365130.db2.gz	CENJGRWJVMZDQY-QYNIQEEDSA-N	0	0	156.185	-1.064	10	30		AAEERN
C[C@H](O)c1noc(-c2ccon2)n1	642815709	573367317	/nfs/dbraw/zinc/36/73/17/573367317.db2.gz	RLQBZUZVONQETN-LXZBKHJPSA-N	0	0	181.151	-1.035	10	30		AAEERN
CN1CCN(CC=O)C(=O)C1	258330152	573373591	/nfs/dbraw/zinc/37/35/91/573373591.db2.gz	YCUTUJWGKRJOHB-UHFFFAOYSA-N	0	0	156.185	-1.041	10	30		AAEERN
N#CC(=O)N[C@H]1CCS(=O)(=O)C1	258640983	573376037	/nfs/dbraw/zinc/37/60/37/573376037.db2.gz	FCTDBKFPFOBZFW-YFKPBYRVSA-N	0	0	188.208	-1.187	10	30		AAEERN
CO[C@@H](C)C(=O)N[C@@H](C#N)C(N)=O	308371208	573381430	/nfs/dbraw/zinc/38/14/30/573381430.db2.gz	QHIRODGAKMXGLS-WHFBIAKZSA-N	0	0	185.183	-1.485	10	30		AAEERN
CO[C@@H](C)C(=O)N[C@H](C#N)C(N)=O	308371196	573381552	/nfs/dbraw/zinc/38/15/52/573381552.db2.gz	QHIRODGAKMXGLS-CRCLSJGQSA-N	0	0	185.183	-1.485	10	30		AAEERN
CS(=O)(=O)OCC[C@@H](O)CO	238374482	573381666	/nfs/dbraw/zinc/38/16/66/573381666.db2.gz	DHYUMTQFKWJIFQ-RXMQYKEDSA-N	0	0	184.213	-1.294	10	30		AAEERN
CS(=O)(=O)O[C@H]1C[NH2+]C[C@@H]1O	238376592	573387140	/nfs/dbraw/zinc/38/71/40/573387140.db2.gz	OGDOWQGUBWEYQU-WHFBIAKZSA-N	0	0	181.213	-1.705	10	30		AAEERN
CS(=O)(=O)O[C@H]1C[NH2+]C[C@H]1O	238376604	573387914	/nfs/dbraw/zinc/38/79/14/573387914.db2.gz	OGDOWQGUBWEYQU-UHNVWZDZSA-N	0	0	181.213	-1.705	10	30		AAEERN
N#C[C@@H]1CS(=O)(=O)C[C@H]1N	258495223	573387928	/nfs/dbraw/zinc/38/79/28/573387928.db2.gz	KMOGEMSXNLBRPF-RFZPGFLSSA-N	0	0	160.198	-1.118	10	30		AAEERN
N#C[C@@H]1CS(=O)(=O)C[C@@H]1N	258495229	573388000	/nfs/dbraw/zinc/38/80/00/573388000.db2.gz	KMOGEMSXNLBRPF-UHNVWZDZSA-N	0	0	160.198	-1.118	10	30		AAEERN
CO[C@@H](CCO)[C@H](O)C=O	238377551	573389215	/nfs/dbraw/zinc/38/92/15/573389215.db2.gz	URAGXLZKPQIIKA-RITPCOANSA-N	0	0	148.158	-1.056	10	30		AAEERN
COC[C@H](O)[C@@H](O)C=O	238378692	573391017	/nfs/dbraw/zinc/39/10/17/573391017.db2.gz	DKECSTUFCCTWLZ-WHFBIAKZSA-N	0	0	134.131	-1.447	10	30		AAEERN
N#C[C@H]1CS(=O)(=O)C[C@@H]1N	258495235	573391946	/nfs/dbraw/zinc/39/19/46/573391946.db2.gz	KMOGEMSXNLBRPF-WHFBIAKZSA-N	0	0	160.198	-1.118	10	30		AAEERN
C#CCC(=O)N1CCNC[C@@H]1C(N)=O	236207516	573402208	/nfs/dbraw/zinc/40/22/08/573402208.db2.gz	DSZQYTUYMJHITG-SSDOTTSWSA-N	0	0	195.222	-1.705	10	30		AAEERN
C[C@H](CC#N)NC(=O)[C@H](N)CC(N)=O	50392215	573402356	/nfs/dbraw/zinc/40/23/56/573402356.db2.gz	QYYCCTCFPGTYRG-PHDIDXHHSA-N	0	0	198.226	-1.393	10	30		AAEERN
C#CC[C@](N)(CO)C(=O)OC	238388629	573403787	/nfs/dbraw/zinc/40/37/87/573403787.db2.gz	FHLUMKXPJJKZHJ-ZETCQYMHSA-N	0	0	157.169	-1.128	10	30		AAEERN
C[C@H](CC=O)[C@H](O)[C@@H](O)[C@@H](O)CO	238470014	573407686	/nfs/dbraw/zinc/40/76/86/573407686.db2.gz	XGXJQBDIYIYQPZ-KVPKETBZSA-N	0	0	192.211	-1.714	10	30		AAEERN
C#C[C@@H](O)[C@@H](O)COC	238380766	573408363	/nfs/dbraw/zinc/40/83/63/573408363.db2.gz	DVTYHMJDYWTGFH-RITPCOANSA-N	0	0	130.143	-1.012	10	30		AAEERN
CO[C@@H]([C@@H](C)O)[C@@H](O)C=O	238389407	573408539	/nfs/dbraw/zinc/40/85/39/573408539.db2.gz	AHWFNIPVIMEQPF-SRQIZXRXSA-N	0	0	148.158	-1.058	10	30		AAEERN
N#CCN1CCN(C[C@@H](O)CO)CC1	133712977	573420066	/nfs/dbraw/zinc/42/00/66/573420066.db2.gz	GNXXSZYOKYMYDC-SECBINFHSA-N	0	0	199.254	-1.519	10	30		AAEERN
O[C@@H]1O[C@H](CS)[C@H](O)[C@H]1O	118834644	573426131	/nfs/dbraw/zinc/42/61/31/573426131.db2.gz	OYUGXNANEJEDEU-KKQCNMDGSA-N	0	0	166.198	-1.645	10	30		AAEERN
C#CCO[N-]C(=O)CN1CC[NH2+]CC1	308581804	573432042	/nfs/dbraw/zinc/43/20/42/573432042.db2.gz	PPBNOWYRKSUUSI-UHFFFAOYSA-N	0	0	197.238	-1.427	10	30		AAEERN
C[C@H](C(N)=O)N(C)OC(N)=O	238394806	573432659	/nfs/dbraw/zinc/43/26/59/573432659.db2.gz	AHZMGEIKQIJHFH-GSVOUGTGSA-N	0	0	161.161	-1.198	10	30		AAEERN
O=C[C@H](O)[C@@H](O)[C@H](O)[C@@H](S)CO	100467092	573434068	/nfs/dbraw/zinc/43/40/68/573434068.db2.gz	IJJLRUSZMLMXCN-UNTFVMJOSA-N	0	0	196.224	-2.441	10	30		AAEERN
O=CC(O)(CO)CO	118874475	573433100	/nfs/dbraw/zinc/43/31/00/573433100.db2.gz	OUEKYUKJSLEOIU-UHFFFAOYSA-N	0	0	120.104	-2.099	10	30		AAEERN
COC(=O)C=CC1=CC(=O)[C@H](O)[C@H]1O	308581489	573433591	/nfs/dbraw/zinc/43/35/91/573433591.db2.gz	JZIQIMLNWZYIHZ-KAAOYLEMSA-N	0	0	198.174	-1.054	10	30		AAEERN
COC(=O)[C@]1(C=O)C=CC(=O)N1	238394690	573433595	/nfs/dbraw/zinc/43/35/95/573433595.db2.gz	GEQYTSLZQVJLRL-SSDOTTSWSA-N	0	0	169.136	-1.217	10	30		AAEERN
COCC#C[C@@H](O)CO	238395902	573436776	/nfs/dbraw/zinc/43/67/76/573436776.db2.gz	KIAXFNCNBKCJGI-ZCFIWIBFSA-N	0	0	130.143	-1.011	10	30		AAEERN
COC(=O)C=CC1=CC(=O)[C@H](O)[C@@H]1O	308581488	573435334	/nfs/dbraw/zinc/43/53/34/573435334.db2.gz	JZIQIMLNWZYIHZ-HVSMVGKISA-N	0	0	198.174	-1.054	10	30		AAEERN
COCC#C[C@H](O)CO	238396158	573440172	/nfs/dbraw/zinc/44/01/72/573440172.db2.gz	KIAXFNCNBKCJGI-LURJTMIESA-N	0	0	130.143	-1.011	10	30		AAEERN
C[C@@H]1N=C(NC#N)N(N)C1=O	238399167	573448714	/nfs/dbraw/zinc/44/87/14/573448714.db2.gz	NKBGGZQLHARSTN-VKHMYHEASA-N	0	0	153.145	-1.483	10	30		AAEERN
C#CCn1c(=O)cnn(CO)c1=O	34591882	573450813	/nfs/dbraw/zinc/45/08/13/573450813.db2.gz	KEIYLDFINIQQSE-UHFFFAOYSA-N	0	0	181.151	-2.012	10	30		AAEERN
C#CCN(CC)C(=O)[C@H](N)CC(N)=O	130062349	573450918	/nfs/dbraw/zinc/45/09/18/573450918.db2.gz	SFKKSWRQFDQKQR-SSDOTTSWSA-N	0	0	197.238	-1.329	10	30		AAEERN
C#CCN(C)C(=O)C(=O)NCC#N	130168514	573456504	/nfs/dbraw/zinc/45/65/04/573456504.db2.gz	KAZXFWKHAIGDRS-UHFFFAOYSA-N	0	0	179.179	-1.282	10	30		AAEERN
O=C[C@H](O)[C@@H]1OC[C@@H](O)[C@@H]1O	137678796	573458209	/nfs/dbraw/zinc/45/82/09/573458209.db2.gz	WZYRMLAWNVOIEX-FSIIMWSLSA-N	0	0	162.141	-2.333	10	30		AAEERN
O=C[C@@H]1CNC(=O)N1	142633507	573458003	/nfs/dbraw/zinc/45/80/03/573458003.db2.gz	GVQRYRQWQHIGRA-VKHMYHEASA-N	0	0	114.104	-1.133	10	30		AAEERN
[NH3+]CC#CC(=O)N1C[C@@H](O)C[C@H]1CO	717437407	573459302	/nfs/dbraw/zinc/45/93/02/573459302.db2.gz	MWCDGKACPRDOMJ-YUMQZZPRSA-N	0	0	198.222	-2.097	10	30		AAEERN
[NH3+]CC#CC(=O)N1C[C@@H](O)C[C@@H]1CO	717437406	573461692	/nfs/dbraw/zinc/46/16/92/573461692.db2.gz	MWCDGKACPRDOMJ-SFYZADRCSA-N	0	0	198.222	-2.097	10	30		AAEERN
N#CCN1CC(O)CN(CC#N)C1	139103308	573462563	/nfs/dbraw/zinc/46/25/63/573462563.db2.gz	LRWOIERDWHKHGT-UHFFFAOYSA-N	0	0	180.211	-1.030	10	30		AAEERN
[NH3+]CC#CC(=O)N1CC2(COC2)C1	717437408	573462632	/nfs/dbraw/zinc/46/26/32/573462632.db2.gz	MXXSOIRLMXPASZ-UHFFFAOYSA-N	0	0	180.207	-1.193	10	30		AAEERN
CO[C@H](CO)[C@@H](O)C=O	238404624	573463132	/nfs/dbraw/zinc/46/31/32/573463132.db2.gz	XEHOPEHLFNOBKT-CRCLSJGQSA-N	0	0	134.131	-1.447	10	30		AAEERN
CO[C@H](CO)[C@H](O)C=O	238404970	573463800	/nfs/dbraw/zinc/46/38/00/573463800.db2.gz	XEHOPEHLFNOBKT-RFZPGFLSSA-N	0	0	134.131	-1.447	10	30		AAEERN
O=C[C@H](O)C[C@@H](O)CO	139640786	573466536	/nfs/dbraw/zinc/46/65/36/573466536.db2.gz	GKHJPQPGKIAEJO-RFZPGFLSSA-N	0	0	134.131	-1.711	10	30		AAEERN
C=CCNC(=O)[C@H]([NH2+]C)C(=O)[O-]	258660278	573466780	/nfs/dbraw/zinc/46/67/80/573466780.db2.gz	GOVSIYRIZGRWSC-YFKPBYRVSA-N	0	0	172.184	-1.039	10	30		AAEERN
C[C@@H]1OCO[C@H]([C@@H](O)C=O)[C@@H]1O	238413521	573476456	/nfs/dbraw/zinc/47/64/56/573476456.db2.gz	MOMGRDZPFCJYTE-VWDOSNQTSA-N	0	0	176.168	-1.332	10	30		AAEERN
C#CCC(=O)N1CCNC[C@H]1C(N)=O	236256513	573476604	/nfs/dbraw/zinc/47/66/04/573476604.db2.gz	DSZQYTUYMJHITG-ZETCQYMHSA-N	0	0	195.222	-1.705	10	30		AAEERN
C=CCNC(=O)[C@@H]([NH3+])C(=O)[O-]	258675664	573483395	/nfs/dbraw/zinc/48/33/95/573483395.db2.gz	HZQAYDFHNGJBTL-SCSAIBSYSA-N	0	0	158.157	-1.300	10	30		AAEERN
O[C@H]1C#CC=CC#C[C@@H](O)[C@@H](O)[C@@H]1O	308593615	573489940	/nfs/dbraw/zinc/48/99/40/573489940.db2.gz	QLAQKXAAMLNSHP-UTINFBMNSA-N	0	0	194.186	-1.993	10	30		AAEERN
O=C1CNC(=O)[C@H](CS)N1	143547512	573487908	/nfs/dbraw/zinc/48/79/08/573487908.db2.gz	KCMBEBKQGVGDGL-VKHMYHEASA-N	0	0	160.198	-1.469	10	30		AAEERN
O=C1CNC(=O)[C@@H](CS)N1	143547302	573488628	/nfs/dbraw/zinc/48/86/28/573488628.db2.gz	KCMBEBKQGVGDGL-GSVOUGTGSA-N	0	0	160.198	-1.469	10	30		AAEERN
O[C@H]1C#CC=CC#C[C@@H](O)[C@@H](O)[C@H]1O	308593616	573490168	/nfs/dbraw/zinc/49/01/68/573490168.db2.gz	QLAQKXAAMLNSHP-YNFQOJQRSA-N	0	0	194.186	-1.993	10	30		AAEERN
[NH3+]CC#CC(=O)NC(CO)CO	717456307	573492620	/nfs/dbraw/zinc/49/26/20/573492620.db2.gz	AABLESIGHSMUSR-UHFFFAOYSA-N	0	0	172.184	-2.582	10	30		AAEERN
NC(CCO)=NO[C@H]1CCNC1=O	308393116	573494951	/nfs/dbraw/zinc/49/49/51/573494951.db2.gz	ZXBCTYIXIKRDPB-YFKPBYRVSA-N	0	0	187.199	-1.454	10	30		AAEERN
[NH3+]CC#CC(=O)NOCC(=O)[O-]	717457413	573497203	/nfs/dbraw/zinc/49/72/03/573497203.db2.gz	SZQBWLWEHCZKFW-UHFFFAOYSA-N	0	0	172.140	-1.919	10	30		AAEERN
C[C@H](O)[C@H](O)[C@@H](C=O)N(C)C	238420628	573496225	/nfs/dbraw/zinc/49/62/25/573496225.db2.gz	LCTKHWZSWYLINA-XVMARJQXSA-N	0	0	161.201	-1.143	10	30		AAEERN
C[C@H](O)[C@H](O)[C@@H](O)C/C=N/O	238420822	573496347	/nfs/dbraw/zinc/49/63/47/573496347.db2.gz	BVVJNBJVDQCLFL-GCIAZDNOSA-N	0	0	163.173	-1.061	10	30		AAEERN
C=C(CO)C(=O)N[C@@H](CO)C(N)=O	308399533	573507825	/nfs/dbraw/zinc/50/78/25/573507825.db2.gz	HJSBQUWEXHKVAD-YFKPBYRVSA-N	0	0	188.183	-2.503	10	30		AAEERN
C[C@H](O)[C@H](O)[C@@](O)(C=O)CO	238421320	573510294	/nfs/dbraw/zinc/51/02/94/573510294.db2.gz	SLWMPTXQUJSLKT-HCWXCVPCSA-N	0	0	164.157	-2.350	10	30		AAEERN
O=CCn1c(=O)cc[nH]c1=O	107326081	573515300	/nfs/dbraw/zinc/51/53/00/573515300.db2.gz	QIMSPDFEMQETFM-UHFFFAOYSA-N	0	0	154.125	-1.265	10	30		AAEERN
C[C@@H]1O[C@H](O)[C@@H](O)[C@@H]1C=O	238422491	573515943	/nfs/dbraw/zinc/51/59/43/573515943.db2.gz	UBAFZAURRWCOHN-FSIIMWSLSA-N	0	0	146.142	-1.101	10	30		AAEERN
N#CC(=O)NCCN1CCOCC1	258738085	573517099	/nfs/dbraw/zinc/51/70/99/573517099.db2.gz	NCQXPAPJFWUMJK-UHFFFAOYSA-N	0	0	183.211	-1.042	10	30		AAEERN
N#C[C@H]1CN([C@@H]2COC[C@H]2O)CCO1	687980401	573523185	/nfs/dbraw/zinc/52/31/85/573523185.db2.gz	BXOWJIUMWMVUPX-DJLDLDEBSA-N	0	0	198.222	-1.030	10	30		AAEERN
Cn1cncc(/C(N)=N\O)c1=O	107330842	573530214	/nfs/dbraw/zinc/53/02/14/573530214.db2.gz	UUWCKANEACIODT-UHFFFAOYSA-N	0	0	168.156	-1.125	10	30		AAEERN
[NH3+]CC#CC(=O)N[C@@H](CO)C(=O)[O-]	717471234	573533596	/nfs/dbraw/zinc/53/35/96/573533596.db2.gz	ALGZBCQMDPSVKQ-YFKPBYRVSA-N	0	0	186.167	-2.490	10	30		AAEERN
C[C@@H](O)[C@@H](O)[C@@](C)(O)C=O	238431403	573535317	/nfs/dbraw/zinc/53/53/17/573535317.db2.gz	VSEGMSAFLPSFSI-PBXRRBTRSA-N	0	0	148.158	-1.322	10	30		AAEERN
O=C([O-])C#CCNC(=O)C1C[NH2+]C1	717471876	573538793	/nfs/dbraw/zinc/53/87/93/573538793.db2.gz	JCWJXNMMISHMII-UHFFFAOYSA-N	0	0	182.179	-1.590	10	30		AAEERN
COC(=O)CNCC#CCO	717476455	573545544	/nfs/dbraw/zinc/54/55/44/573545544.db2.gz	NCEKQBHQBYZCKQ-UHFFFAOYSA-N	0	0	157.169	-1.255	10	30		AAEERN
Cn1c(/C(N)=N\O)cc(=O)n(C)c1=O	107366440	573549077	/nfs/dbraw/zinc/54/90/77/573549077.db2.gz	NITRUMBCTBUMCJ-UHFFFAOYSA-N	0	0	198.182	-1.822	10	30		AAEERN
C#CC(=O)N1C[C@H](O)[C@@H](OC)C1	686246932	573547761	/nfs/dbraw/zinc/54/77/61/573547761.db2.gz	NEKFVRCXKWKKCP-BQBZGAKWSA-N	0	0	169.180	-1.162	10	30		AAEERN
C#CC(=O)N1C[C@H](O)[C@H](OC)C1	686246933	573547892	/nfs/dbraw/zinc/54/78/92/573547892.db2.gz	NEKFVRCXKWKKCP-NKWVEPMBSA-N	0	0	169.180	-1.162	10	30		AAEERN
NC(=O)N1CCO[C@H](/C(N)=N/O)C1	86656707	573548211	/nfs/dbraw/zinc/54/82/11/573548211.db2.gz	NORJHNDZLIVBMU-BYPYZUCNSA-N	0	0	188.187	-1.488	10	30		AAEERN
C#CC(=O)N1C[C@H](OC)[C@H](O)C1	686246934	573548409	/nfs/dbraw/zinc/54/84/09/573548409.db2.gz	NEKFVRCXKWKKCP-RQJHMYQMSA-N	0	0	169.180	-1.162	10	30		AAEERN
CC(=O)N1CCO[C@H](/C(N)=N/O)C1	86656679	573548975	/nfs/dbraw/zinc/54/89/75/573548975.db2.gz	DTAXEHAWZMELFH-LURJTMIESA-N	0	0	187.199	-1.020	10	30		AAEERN
[NH3+]CC#CC(=O)NC[C@H](O)C(=O)[O-]	717477817	573551610	/nfs/dbraw/zinc/55/16/10/573551610.db2.gz	CGGOBCXXQOGEMS-YFKPBYRVSA-N	0	0	186.167	-2.490	10	30		AAEERN
COC[C@]1(O)C(=O)C=C[C@H]1O	197043860	573552539	/nfs/dbraw/zinc/55/25/39/573552539.db2.gz	BPEFTTIKHLZGIU-IYSWYEEDSA-N	0	0	158.153	-1.136	10	30		AAEERN
NCC(F)(F)C(=O)NCC#CCO	717480862	573555626	/nfs/dbraw/zinc/55/56/26/573555626.db2.gz	LVGCWWCFECAXAY-UHFFFAOYSA-N	0	0	192.165	-1.308	10	30		AAEERN
COC[C@@]1(O)C(=O)C=C[C@H]1O	197043846	573555600	/nfs/dbraw/zinc/55/56/00/573555600.db2.gz	BPEFTTIKHLZGIU-VDTYLAMSSA-N	0	0	158.153	-1.136	10	30		AAEERN
Cn1ccc(C(N)=NN)n1	83574398	573556742	/nfs/dbraw/zinc/55/67/42/573556742.db2.gz	JOPHTCHXHZSQMF-UHFFFAOYSA-N	0	0	139.162	-1.001	10	30		AAEERN
Nc1nc(N)nc(N=C[C@@H](O)CO)n1	308622821	573564070	/nfs/dbraw/zinc/56/40/70/573564070.db2.gz	HCZXXIOKJPBAMQ-GSVOUGTGSA-N	0	0	198.186	-1.909	10	30		AAEERN
COC(=O)C=CC1=CC(=O)[C@@H](O)[C@H]1O	308624924	573568121	/nfs/dbraw/zinc/56/81/21/573568121.db2.gz	JZIQIMLNWZYIHZ-NFLJOPSSSA-N	0	0	198.174	-1.054	10	30		AAEERN
O=CCN1CCN(C=O)CC1	258781822	573570706	/nfs/dbraw/zinc/57/07/06/573570706.db2.gz	ZWAPGKYHBIJHGB-UHFFFAOYSA-N	0	0	156.185	-1.041	10	30		AAEERN
C[C@@H](O)C(C=O)(CO)CO	144324903	573576164	/nfs/dbraw/zinc/57/61/64/573576164.db2.gz	BFLQFEWZGKLNGX-RXMQYKEDSA-N	0	0	148.158	-1.463	10	30		AAEERN
N[C@@H](CCC(=O)[O-])C(=O)C(=O)NO	90741695	573578660	/nfs/dbraw/zinc/57/86/60/573578660.db2.gz	BMFPRXSXMVLCGO-VKHMYHEASA-N	0	0	190.155	-1.747	10	30		AAEERN
[NH3+]CC#CC(=O)N[C@@H](C(=O)[O-])C1CC1	717498386	573581656	/nfs/dbraw/zinc/58/16/56/573581656.db2.gz	ROQGBJGCBUIOBD-MRVPVSSYSA-N	0	0	196.206	-1.072	10	30		AAEERN
C[C@H](C=O)[C@@H](O)[C@@](C)(O)CO	238441953	573583153	/nfs/dbraw/zinc/58/31/53/573583153.db2.gz	LGIXNUFQKGYYKZ-QYNIQEEDSA-N	0	0	162.185	-1.074	10	30		AAEERN
C[C@](O)(C=O)[C@@H](O)[C@@H](O)CO	238441618	573584936	/nfs/dbraw/zinc/58/49/36/573584936.db2.gz	OSBKZZCHLHZCDB-ZLUOBGJFSA-N	0	0	164.157	-2.350	10	30		AAEERN
N#CCS(=O)(=O)NC/C=C\CO	717499720	573589993	/nfs/dbraw/zinc/58/99/93/573589993.db2.gz	SRCSQBYSJJJVRQ-UPHRSURJSA-N	0	0	190.224	-1.022	10	30		AAEERN
C[C@H](C=O)[C@H](O)[C@@](C)(O)CO	238443573	573590069	/nfs/dbraw/zinc/59/00/69/573590069.db2.gz	LGIXNUFQKGYYKZ-VQVTYTSYSA-N	0	0	162.185	-1.074	10	30		AAEERN
O=C[C@H]1O[C@H](CO)[C@H](O)[C@@H]1O	96029723	573591039	/nfs/dbraw/zinc/59/10/39/573591039.db2.gz	LKAPTZKZHMOIRE-KAZBKCHUSA-N	0	0	162.141	-2.333	10	30		AAEERN
N#CCS(=O)(=O)NC/C=C/CO	717499716	573591220	/nfs/dbraw/zinc/59/12/20/573591220.db2.gz	SRCSQBYSJJJVRQ-OWOJBTEDSA-N	0	0	190.224	-1.022	10	30		AAEERN
N#CCCNC(CO)CO	83695673	573591587	/nfs/dbraw/zinc/59/15/87/573591587.db2.gz	GCCDSFRUBIIZOH-UHFFFAOYSA-N	0	0	144.174	-1.157	10	30		AAEERN
C[C@H](C=O)[C@H](O)[C@@H](O)CO	238443542	573591908	/nfs/dbraw/zinc/59/19/08/573591908.db2.gz	LTRSLEDXGXYXEU-SRQIZXRXSA-N	0	0	148.158	-1.465	10	30		AAEERN
N[NH+]=C(N)SCC(=O)[O-]	78724355	573593689	/nfs/dbraw/zinc/59/36/89/573593689.db2.gz	LLIRFGPOGBWDBA-UHFFFAOYSA-N	0	0	149.175	-1.007	10	30		AAEERN
COC(=O)[C@H]1CN(C)C[C@H](C#N)N1	259616101	573596743	/nfs/dbraw/zinc/59/67/43/573596743.db2.gz	FJDWKTBIPFBNFM-NKWVEPMBSA-N	0	0	183.211	-1.045	10	30		AAEERN
CCOC(=O)[C@]1(C#N)C[C@H](O)C(=O)N1	224393154	573605351	/nfs/dbraw/zinc/60/53/51/573605351.db2.gz	OOQCROIXBROMAW-YLWLKBPMSA-N	0	0	198.178	-1.307	10	30		AAEERN
CCOC(=O)[C@@]1(C#N)C[C@@H](O)C(=O)N1	224393255	573605641	/nfs/dbraw/zinc/60/56/41/573605641.db2.gz	OOQCROIXBROMAW-XRGYYRRGSA-N	0	0	198.178	-1.307	10	30		AAEERN
C[C@](O)(CO)COS(C)(=O)=O	238448142	573608710	/nfs/dbraw/zinc/60/87/10/573608710.db2.gz	UUKCROMZSGGVCL-YFKPBYRVSA-N	0	0	184.213	-1.294	10	30		AAEERN
CC(=O)C(=O)[C@@H](O)[C@H](O)C=O	75544318	573609317	/nfs/dbraw/zinc/60/93/17/573609317.db2.gz	LZZXBAJUIKAHFT-XINAWCOVSA-N	0	0	160.125	-1.935	10	30		AAEERN
CC(=O)C(=O)[C@@H](O)[C@@H](O)C=O	75544320	573610542	/nfs/dbraw/zinc/61/05/42/573610542.db2.gz	LZZXBAJUIKAHFT-NJGYIYPDSA-N	0	0	160.125	-1.935	10	30		AAEERN
C#CCCC(=O)N1CC(=O)NC(=O)C1	236415459	573611932	/nfs/dbraw/zinc/61/19/32/573611932.db2.gz	LTXXHPXYKBEOSP-UHFFFAOYSA-N	0	0	194.190	-1.115	10	30		AAEERN
COC[C@@H](O)[C@H](N)C#N	259528368	573614698	/nfs/dbraw/zinc/61/46/98/573614698.db2.gz	FBBLRYXVVQKJRU-RFZPGFLSSA-N	0	0	130.147	-1.155	10	30		AAEERN
O=C(CO)OS(=O)OC(=O)CO	238687074	573618511	/nfs/dbraw/zinc/61/85/11/573618511.db2.gz	FUTLHCKCCXRBDE-UHFFFAOYSA-N	0	0	198.152	-2.364	10	30		AAEERN
COC[C@@H](O)[C@@H](N)C#N	259528366	573618959	/nfs/dbraw/zinc/61/89/59/573618959.db2.gz	FBBLRYXVVQKJRU-CRCLSJGQSA-N	0	0	130.147	-1.155	10	30		AAEERN
Nc1c(/C=N/O)[nH]c(=O)[nH]c1=O	142813549	573620886	/nfs/dbraw/zinc/62/08/86/573620886.db2.gz	GLWQRKFHOIQHGD-LREOWRDNSA-N	0	0	170.128	-1.547	10	30		AAEERN
C=C[C@H](CO)[NH2+]C[C@H](O)CC(=O)[O-]	717514989	573626630	/nfs/dbraw/zinc/62/66/30/573626630.db2.gz	HUHFGDBCVGPHQE-RNFRBKRXSA-N	0	0	189.211	-1.042	10	30		AAEERN
C=C[C@H](CO)[NH2+]C[C@@H](O)CC(=O)[O-]	717514992	573626666	/nfs/dbraw/zinc/62/66/66/573626666.db2.gz	HUHFGDBCVGPHQE-RQJHMYQMSA-N	0	0	189.211	-1.042	10	30		AAEERN
C=C[C@@H](CO)[NH2+]C[C@H](O)CC(=O)[O-]	717514988	573626932	/nfs/dbraw/zinc/62/69/32/573626932.db2.gz	HUHFGDBCVGPHQE-NKWVEPMBSA-N	0	0	189.211	-1.042	10	30		AAEERN
C#CCNC(=O)CNCC(=O)NC	308409513	573627921	/nfs/dbraw/zinc/62/79/21/573627921.db2.gz	LCBMDHROBLGMGC-UHFFFAOYSA-N	0	0	183.211	-1.929	10	30		AAEERN
C[C@@H](C(N)=O)N(C)OC(N)=O	238460588	573635407	/nfs/dbraw/zinc/63/54/07/573635407.db2.gz	AHZMGEIKQIJHFH-VKHMYHEASA-N	0	0	161.161	-1.198	10	30		AAEERN
Cn1nncc1CNCC#CCO	717513914	573636932	/nfs/dbraw/zinc/63/69/32/573636932.db2.gz	PFXNSAOFEHCTNS-UHFFFAOYSA-N	0	0	180.211	-1.100	10	30		AAEERN
N#Cc1cnn(CC(=O)NC(N)=O)c1	306168974	573640042	/nfs/dbraw/zinc/64/00/42/573640042.db2.gz	JQDUUVVAZIMBOD-UHFFFAOYSA-N	0	0	193.166	-1.050	10	30		AAEERN
C[C@@H]1C(=O)N[C@H](C=O)C(=O)N1C	238461330	573641242	/nfs/dbraw/zinc/64/12/42/573641242.db2.gz	HGSMTZWMJAXTBV-RFZPGFLSSA-N	0	0	170.168	-1.469	10	30		AAEERN
C[C@@H]1C(=O)N[C@@H](C=O)C(=O)N1C	238461404	573641659	/nfs/dbraw/zinc/64/16/59/573641659.db2.gz	HGSMTZWMJAXTBV-UHNVWZDZSA-N	0	0	170.168	-1.469	10	30		AAEERN
O=C[C@H](O)/C(=C\F)[C@H](O)[C@H](O)CO	148842405	573641939	/nfs/dbraw/zinc/64/19/39/573641939.db2.gz	FLTGKRAXBIHWTK-DMYIIJEUSA-N	0	0	194.158	-1.886	10	30		AAEERN
C[C@@](O)(C=O)[C@H](O)[C@@H](O)CO	238463690	573646160	/nfs/dbraw/zinc/64/61/60/573646160.db2.gz	OSBKZZCHLHZCDB-KVQBGUIXSA-N	0	0	164.157	-2.350	10	30		AAEERN
Cn1ccc(CNC(N)N=N)n1	124813659	573650182	/nfs/dbraw/zinc/65/01/82/573650182.db2.gz	PQYZKWUJXXOVLZ-UHFFFAOYSA-N	0	0	168.204	-1.302	10	30		AAEERN
O=C[C@@H](O)CSC[C@H](O)C=O	238691018	573650863	/nfs/dbraw/zinc/65/08/63/573650863.db2.gz	OGRVWDRKSYUJHT-PHDIDXHHSA-N	0	0	178.209	-1.161	10	30		AAEERN
N#Cc1c([C@H]2C[C@H](O)C[NH2+]2)[n-][nH]c1=O	259542412	573653928	/nfs/dbraw/zinc/65/39/28/573653928.db2.gz	CRXZONVBKCYSIA-UJURSFKZSA-N	0	0	194.194	-1.030	10	30		AAEERN
C[C@H](O)[C@@H](O)[C@@H](O)C/C=N/O	238471958	573659738	/nfs/dbraw/zinc/65/97/38/573659738.db2.gz	BVVJNBJVDQCLFL-QNVMOQICSA-N	0	0	163.173	-1.061	10	30		AAEERN
C[C@H](O)[C@@H](O)[C@@](C)(O)C=O	238472369	573660738	/nfs/dbraw/zinc/66/07/38/573660738.db2.gz	VSEGMSAFLPSFSI-JKUQZMGJSA-N	0	0	148.158	-1.322	10	30		AAEERN
C[C@H](O)[C@@H](O)[C@@](O)(C=O)CO	238472422	573660927	/nfs/dbraw/zinc/66/09/27/573660927.db2.gz	SLWMPTXQUJSLKT-KVQBGUIXSA-N	0	0	164.157	-2.350	10	30		AAEERN
C[C@H](O)[C@@H](O)[C@@H](C=O)N(C)C	238471784	573661466	/nfs/dbraw/zinc/66/14/66/573661466.db2.gz	LCTKHWZSWYLINA-RRKCRQDMSA-N	0	0	161.201	-1.143	10	30		AAEERN
C=CC[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO	214449483	573662209	/nfs/dbraw/zinc/66/22/09/573662209.db2.gz	ZMFLKZINFYQUJM-FKSUSPILSA-N	0	0	192.211	-2.002	10	30		AAEERN
C=CC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	214449541	573662349	/nfs/dbraw/zinc/66/23/49/573662349.db2.gz	ZMFLKZINFYQUJM-LXGUWJNJSA-N	0	0	192.211	-2.002	10	30		AAEERN
COC(=O)Cc1nnn(CC#N)n1	308410885	573669378	/nfs/dbraw/zinc/66/93/78/573669378.db2.gz	LPCAFUIITBFENT-UHFFFAOYSA-N	0	0	181.155	-1.088	10	30		AAEERN
O=C[C@H](O)[C@H](F)[C@@H](O)CO	144665700	573670129	/nfs/dbraw/zinc/67/01/29/573670129.db2.gz	PHTXLWFZUASDIV-YUPRTTJUSA-N	0	0	152.121	-1.763	10	30		AAEERN
O=C[C@H](O)[C@H](O)[C@H](O)CF	144645571	573670281	/nfs/dbraw/zinc/67/02/81/573670281.db2.gz	APUXOCNWXSPZLI-MROZADKFSA-N	0	0	152.121	-1.763	10	30		AAEERN
N#CCNC(=O)[C@@H](CO)NC(N)=O	308411841	573670816	/nfs/dbraw/zinc/67/08/16/573670816.db2.gz	ORBUVEHBJDVWBS-SCSAIBSYSA-N	0	0	186.171	-2.345	10	30		AAEERN
N#CCNC(=O)[C@H](CO)NC(N)=O	308411839	573671123	/nfs/dbraw/zinc/67/11/23/573671123.db2.gz	ORBUVEHBJDVWBS-BYPYZUCNSA-N	0	0	186.171	-2.345	10	30		AAEERN
O=C[C@H](O)[C@@H](F)[C@@H](O)CO	144665919	573673150	/nfs/dbraw/zinc/67/31/50/573673150.db2.gz	PHTXLWFZUASDIV-VAYJURFESA-N	0	0	152.121	-1.763	10	30		AAEERN
O[C@H]1[C@@H](O)[C@@H](CS)O[C@@H](O)[C@@H]1O	200949667	573673575	/nfs/dbraw/zinc/67/35/75/573673575.db2.gz	OMLRWUJGVBOYQP-FPRJBGLDSA-N	0	0	196.224	-2.284	10	30	in-vitro	AAEERN
C[C@@](O)(CO)[C@H](O)C=O	238468450	573674963	/nfs/dbraw/zinc/67/49/63/573674963.db2.gz	HTPZSALIZDTBIL-RFZPGFLSSA-N	0	0	134.131	-1.711	10	30		AAEERN
O=C[C@H](O)[C@H](O)[C@@H](O)CF	144645389	573675228	/nfs/dbraw/zinc/67/52/28/573675228.db2.gz	APUXOCNWXSPZLI-VAYJURFESA-N	0	0	152.121	-1.763	10	30		AAEERN
COCCC(=O)N[C@H](C#N)C(N)=O	308413625	573676418	/nfs/dbraw/zinc/67/64/18/573676418.db2.gz	MHSXGPKWFMLVMA-RXMQYKEDSA-N	0	0	185.183	-1.483	10	30		AAEERN
CN(CC(=O)N(C)CC#N)C(N)=O	308413858	573676665	/nfs/dbraw/zinc/67/66/65/573676665.db2.gz	MMOSCVRRCVBSLX-UHFFFAOYSA-N	0	0	184.199	-1.021	10	30		AAEERN
C[C@@](O)(CO)COS(C)(=O)=O	238468067	573676717	/nfs/dbraw/zinc/67/67/17/573676717.db2.gz	UUKCROMZSGGVCL-RXMQYKEDSA-N	0	0	184.213	-1.294	10	30		AAEERN
C[C@H](O)[C@@H](O)[C@@H](O)[C@H](N)C=O	107995049	573678116	/nfs/dbraw/zinc/67/81/16/573678116.db2.gz	NTBYIQWZAVDRHA-KCDKBNATSA-N	0	0	163.173	-2.385	10	30		AAEERN
Cn1cncc1C=NNCC(N)=O	308415145	573678210	/nfs/dbraw/zinc/67/82/10/573678210.db2.gz	QKICGFWEVUAYPP-UHFFFAOYSA-N	0	0	181.199	-1.171	10	30		AAEERN
CO[C@H]([C@H](O)C=O)[C@H](O)CO	150216094	573680349	/nfs/dbraw/zinc/68/03/49/573680349.db2.gz	JNAZNWGFTWHNTH-HSUXUTPPSA-N	0	0	164.157	-2.086	10	30		AAEERN
C#CCC(=O)N1CC[NH2+]C[C@H]1C(=O)[O-]	236444633	573681074	/nfs/dbraw/zinc/68/10/74/573681074.db2.gz	BDIYDZHDVYFNHU-ZETCQYMHSA-N	0	0	196.206	-1.105	10	30		AAEERN
CC[C@H](NC(=O)C=NOC)C(N)=O	308416173	573684030	/nfs/dbraw/zinc/68/40/30/573684030.db2.gz	QXRBXOHENCDXRK-YFKPBYRVSA-N	0	0	187.199	-1.001	10	30		AAEERN
C[C@H]1C(=O)N[C@H](C=O)C(=O)N1C	238470789	573683553	/nfs/dbraw/zinc/68/35/53/573683553.db2.gz	HGSMTZWMJAXTBV-CRCLSJGQSA-N	0	0	170.168	-1.469	10	30		AAEERN
N#C[C@H]1CNCC(=O)N1	214947936	573683592	/nfs/dbraw/zinc/68/35/92/573683592.db2.gz	JEKDYYMZKNRDDI-BYPYZUCNSA-N	0	0	125.131	-1.402	10	30		AAEERN
CCOCC(=O)N[C@@H](C#N)C(N)=O	393548901	573688033	/nfs/dbraw/zinc/68/80/33/573688033.db2.gz	SHJHSUWSWNWGGR-YFKPBYRVSA-N	0	0	185.183	-1.483	10	30		AAEERN
N#CCNC(=O)[C@H]1COCCN1	83873151	573689029	/nfs/dbraw/zinc/68/90/29/573689029.db2.gz	QLJZTPINDPAGRX-ZCFIWIBFSA-N	0	0	169.184	-1.385	10	30		AAEERN
N#C[C@H](CCC(N)=O)NC=O	259556313	573689582	/nfs/dbraw/zinc/68/95/82/573689582.db2.gz	UUTQGXPHQJHXQO-YFKPBYRVSA-N	0	0	155.157	-1.110	10	30		AAEERN
N#CCNC(=O)[C@@H]1COCCN1	83873153	573692823	/nfs/dbraw/zinc/69/28/23/573692823.db2.gz	QLJZTPINDPAGRX-LURJTMIESA-N	0	0	169.184	-1.385	10	30		AAEERN
O=C(NO)[C@@H]1COCCN1	83873811	573692588	/nfs/dbraw/zinc/69/25/88/573692588.db2.gz	PKHKUKYQJNLTQD-BYPYZUCNSA-N	0	0	146.146	-1.520	10	30		AAEERN
NNC(CO)[C@@H](O)C(=O)[C@H](O)CO	393549516	573694247	/nfs/dbraw/zinc/69/42/47/573694247.db2.gz	USKYZGXXDDIOKU-PBXRRBTRSA-N	0	0	194.187	-3.632	10	30		AAEERN
C#CCC(=O)NC[C@H](O)CO	236508836	573701113	/nfs/dbraw/zinc/70/11/13/573701113.db2.gz	GDYKENLPODWUFH-LURJTMIESA-N	0	0	157.169	-1.521	10	30		AAEERN
C[C@H](O)CNS(=O)(=O)CC#N	83919922	573701402	/nfs/dbraw/zinc/70/14/02/573701402.db2.gz	RYCZPTMIQXAAKK-YFKPBYRVSA-N	0	0	178.213	-1.190	10	30		AAEERN
N#CCS(=O)(=O)N1CC(O)C1	83920212	573701622	/nfs/dbraw/zinc/70/16/22/573701622.db2.gz	NLIQLBLSDUGNQO-UHFFFAOYSA-N	0	0	176.197	-1.484	10	30		AAEERN
C[C@@H](C#N)S(=O)(=O)NN	83918226	573703507	/nfs/dbraw/zinc/70/35/07/573703507.db2.gz	UTSSWBXYIDYTKJ-VKHMYHEASA-N	0	0	149.175	-1.308	10	30		AAEERN
N#CCS(=O)(=O)NN	83918220	573703198	/nfs/dbraw/zinc/70/31/98/573703198.db2.gz	GDJMPXGVWBXXIW-UHFFFAOYSA-N	0	0	135.148	-1.697	10	30		AAEERN
C#CCCC(=O)NC(CO)CO	236509296	573703127	/nfs/dbraw/zinc/70/31/27/573703127.db2.gz	LJOIGMRAMMQGPK-UHFFFAOYSA-N	0	0	171.196	-1.131	10	30		AAEERN
CN1CC(=O)N(CC=O)CC1=O	86933813	573703315	/nfs/dbraw/zinc/70/33/15/573703315.db2.gz	BRJJLJPUSZEPBY-UHFFFAOYSA-N	0	0	170.168	-1.514	10	30		AAEERN
C[C@@H](O)CNS(=O)(=O)CC#N	83919923	573703410	/nfs/dbraw/zinc/70/34/10/573703410.db2.gz	RYCZPTMIQXAAKK-RXMQYKEDSA-N	0	0	178.213	-1.190	10	30		AAEERN
C[C@H](C#N)S(=O)(=O)NN	83918227	573704386	/nfs/dbraw/zinc/70/43/86/573704386.db2.gz	UTSSWBXYIDYTKJ-GSVOUGTGSA-N	0	0	149.175	-1.308	10	30		AAEERN
C#CCC(=O)NC(CO)CO	236509232	573704438	/nfs/dbraw/zinc/70/44/38/573704438.db2.gz	UJUWMGVVFRJZQK-UHFFFAOYSA-N	0	0	157.169	-1.521	10	30		AAEERN
C[C@@H](C#N)S(=O)(=O)NCCO	83919888	573705105	/nfs/dbraw/zinc/70/51/05/573705105.db2.gz	ZBEJDSUPDVKIRO-YFKPBYRVSA-N	0	0	178.213	-1.190	10	30		AAEERN
C#CCCC(=O)N1C[C@@H](O)[C@H](O)C1	236540576	573709799	/nfs/dbraw/zinc/70/97/99/573709799.db2.gz	BZQKNPOVELCEBD-HTQZYQBOSA-N	0	0	183.207	-1.036	10	30		AAEERN
O=C(CCS)N1C[C@@H](O)[C@H](O)C1	236540703	573708075	/nfs/dbraw/zinc/70/80/75/573708075.db2.gz	BLYXVYJQSUMBHD-PHDIDXHHSA-N	0	0	191.252	-1.130	10	30		AAEERN
C=C(C[NH+]1C[C@@H](O)[C@H](O)C1)C(=O)[O-]	236541093	573708149	/nfs/dbraw/zinc/70/81/49/573708149.db2.gz	MZTSSQKPIDMTMM-RNFRBKRXSA-N	0	0	187.195	-1.335	10	30		AAEERN
N#CCNC(=O)CN1C[C@@H](O)[C@H](O)C1	236541168	573708661	/nfs/dbraw/zinc/70/86/61/573708661.db2.gz	LUFTUJVGSXJNND-RNFRBKRXSA-N	0	0	199.210	-2.336	10	30		AAEERN
C#CCC(=O)N1C[C@@H](O)[C@H](O)C1	236540531	573709064	/nfs/dbraw/zinc/70/90/64/573709064.db2.gz	NINFWYZMKUFWBI-RNFRBKRXSA-N	0	0	169.180	-1.426	10	30		AAEERN
N#CCC(=O)N1C[C@@H](O)[C@H](O)C1	236540538	573709450	/nfs/dbraw/zinc/70/94/50/573709450.db2.gz	IFJDKSLCMAKBEI-PHDIDXHHSA-N	0	0	170.168	-1.536	10	30		AAEERN
C#CCNC(=O)CN1C[C@@H](O)[C@H](O)C1	236541158	573709827	/nfs/dbraw/zinc/70/98/27/573709827.db2.gz	RQOSQTUOOIWNGW-HTQZYQBOSA-N	0	0	198.222	-2.227	10	30		AAEERN
N#CC1(C(=O)N2C[C@H](O)[C@H](O)C2)CC1	236557024	573712866	/nfs/dbraw/zinc/71/28/66/573712866.db2.gz	XTLMBKXSDIFFNW-KNVOCYPGSA-N	0	0	196.206	-1.146	10	30		AAEERN
N#CC1(C(=O)N2C[C@@H](O)[C@H](O)C2)CC1	236560592	573713219	/nfs/dbraw/zinc/71/32/19/573713219.db2.gz	XTLMBKXSDIFFNW-RNFRBKRXSA-N	0	0	196.206	-1.146	10	30		AAEERN
C#CCC(=O)N1C[C@H](O)[C@H](O)C1	236571505	573716664	/nfs/dbraw/zinc/71/66/64/573716664.db2.gz	NINFWYZMKUFWBI-KNVOCYPGSA-N	0	0	169.180	-1.426	10	30		AAEERN
N#CCC(=O)OCC(=O)NC(N)=O	393555621	573716246	/nfs/dbraw/zinc/71/62/46/573716246.db2.gz	NCALFMLCFREIGI-UHFFFAOYSA-N	0	0	185.139	-1.362	10	30		AAEERN
C[C@@]1(O)C(=O)CCC(=O)C1=O	238494986	573717441	/nfs/dbraw/zinc/71/74/41/573717441.db2.gz	IPSJJRDZGKYFRA-NKWVEPMBSA-N	0	0	156.137	-1.194	10	30		AAEERN
N#CCC(=O)N1C[C@H](O)[C@@H](O)C1	236571521	573716776	/nfs/dbraw/zinc/71/67/76/573716776.db2.gz	IFJDKSLCMAKBEI-WDSKDSINSA-N	0	0	170.168	-1.536	10	30		AAEERN
C#CCC(=O)N1C[C@H](O)[C@@H](O)C1	236571489	573716922	/nfs/dbraw/zinc/71/69/22/573716922.db2.gz	NINFWYZMKUFWBI-BQBZGAKWSA-N	0	0	169.180	-1.426	10	30		AAEERN
N#CC[C@@H](O)[C@@H](O)C(=O)CO	223294172	573717785	/nfs/dbraw/zinc/71/77/85/573717785.db2.gz	JZNLQQGTGIBCLH-INEUFUBQSA-N	0	0	159.141	-1.817	10	30		AAEERN
N#CCNC(=O)CN1C[C@H](O)[C@@H](O)C1	236573092	573717896	/nfs/dbraw/zinc/71/78/96/573717896.db2.gz	LUFTUJVGSXJNND-BQBZGAKWSA-N	0	0	199.210	-2.336	10	30		AAEERN
C#CCCC(=O)N1C[C@H](O)[C@H](O)C1	236571653	573718068	/nfs/dbraw/zinc/71/80/68/573718068.db2.gz	BZQKNPOVELCEBD-OCAPTIKFSA-N	0	0	183.207	-1.036	10	30		AAEERN
O=C(CCS)N1C[C@H](O)[C@@H](O)C1	236571901	573718411	/nfs/dbraw/zinc/71/84/11/573718411.db2.gz	BLYXVYJQSUMBHD-WDSKDSINSA-N	0	0	191.252	-1.130	10	30		AAEERN
C=C(C[NH+]1C[C@H](O)[C@@H](O)C1)C(=O)[O-]	236572938	573718447	/nfs/dbraw/zinc/71/84/47/573718447.db2.gz	MZTSSQKPIDMTMM-BQBZGAKWSA-N	0	0	187.195	-1.335	10	30		AAEERN
O=C(CCS)N1C[C@H](O)[C@H](O)C1	236571911	573720563	/nfs/dbraw/zinc/72/05/63/573720563.db2.gz	BLYXVYJQSUMBHD-OLQVQODUSA-N	0	0	191.252	-1.130	10	30		AAEERN
N#CC[C@H](O)[C@@H](O)C(=O)CO	223294120	573720574	/nfs/dbraw/zinc/72/05/74/573720574.db2.gz	JZNLQQGTGIBCLH-UJURSFKZSA-N	0	0	159.141	-1.817	10	30		AAEERN
C#CCCC(=O)N1C[C@H](O)[C@@H](O)C1	236571638	573720610	/nfs/dbraw/zinc/72/06/10/573720610.db2.gz	BZQKNPOVELCEBD-YUMQZZPRSA-N	0	0	183.207	-1.036	10	30		AAEERN
CC(=O)C1=C(N)C(=O)C=C(N)C1=O	153697821	573722373	/nfs/dbraw/zinc/72/23/73/573722373.db2.gz	XJXIUQPPOIKELA-UHFFFAOYSA-N	0	0	180.163	-1.217	10	30		AAEERN
CN1CCN(CC=O)CC1=O	108283564	573722908	/nfs/dbraw/zinc/72/29/08/573722908.db2.gz	AFUIPKJFRRSYNP-UHFFFAOYSA-N	0	0	156.185	-1.041	10	30		AAEERN
O=C[C@@H](O)C(=O)[C@@H](O)CO	224625034	573725672	/nfs/dbraw/zinc/72/56/72/573725672.db2.gz	VLORFYJTOOVTFQ-DMTCNVIQSA-N	0	0	148.114	-2.532	10	30		AAEERN
O=CC(O)=C(O)CCO	224625680	573726508	/nfs/dbraw/zinc/72/65/08/573726508.db2.gz	VLANIYKAIBIISW-YFKPBYRVSA-N	0	0	132.115	-1.502	10	30		AAEERN
O=C[C@H](O)C(=O)[C@@H](O)CO	224625126	573726901	/nfs/dbraw/zinc/72/69/01/573726901.db2.gz	VLORFYJTOOVTFQ-IMJSIDKUSA-N	0	0	148.114	-2.532	10	30		AAEERN
O=C[C@H](O)C(=O)[C@H](O)CO	224625175	573727692	/nfs/dbraw/zinc/72/76/92/573727692.db2.gz	VLORFYJTOOVTFQ-IUYQGCFVSA-N	0	0	148.114	-2.532	10	30		AAEERN
CNC(=O)NC(=O)/C(C#N)=N\OC	143040023	573727292	/nfs/dbraw/zinc/72/72/92/573727292.db2.gz	AVOBWYIQSABXDK-WMZJFQQLSA-N	0	0	184.155	-1.032	10	30		AAEERN
O=CC(O)=C(O)CCO	224625635	573727571	/nfs/dbraw/zinc/72/75/71/573727571.db2.gz	VLANIYKAIBIISW-RXMQYKEDSA-N	0	0	132.115	-1.502	10	30		AAEERN
CN(C)c1nc(N)c(C#N)c(=O)o1	238487516	573728500	/nfs/dbraw/zinc/72/85/00/573728500.db2.gz	HCJXBEAMEMARQR-UHFFFAOYSA-O	0	0	181.175	-1.134	10	30		AAEERN
N#C[C@@H]1CNCCN1C[C@H](O)CO	122364857	573729740	/nfs/dbraw/zinc/72/97/40/573729740.db2.gz	XNLNCUHMGBJHIR-SFYZADRCSA-N	0	0	185.227	-1.863	10	30		AAEERN
O=C[C@@H](O)C(=O)[C@H](O)CO	224625076	573730227	/nfs/dbraw/zinc/73/02/27/573730227.db2.gz	VLORFYJTOOVTFQ-QWWZWVQMSA-N	0	0	148.114	-2.532	10	30		AAEERN
O=C1CN(C(=O)CS)CCN1	84003367	573734446	/nfs/dbraw/zinc/73/44/46/573734446.db2.gz	BBKBFRPTFMKABI-UHFFFAOYSA-N	0	0	174.225	-1.125	10	30		AAEERN
O=C[C@H](O)CC(=O)CO	224625849	573732713	/nfs/dbraw/zinc/73/27/13/573732713.db2.gz	FPGQBNTYHGMTRG-SCSAIBSYSA-N	0	0	132.115	-1.502	10	30		AAEERN
CC(=O)O[C@H](C=O)[C@H](O)[C@H](O)CO	144776088	573733552	/nfs/dbraw/zinc/73/35/52/573733552.db2.gz	AZRDGBGHKLRGTL-FSDSQADBSA-N	0	0	192.167	-2.169	10	30		AAEERN
O=C[C@@H](O)CC(=O)CO	224625806	573734042	/nfs/dbraw/zinc/73/40/42/573734042.db2.gz	FPGQBNTYHGMTRG-BYPYZUCNSA-N	0	0	132.115	-1.502	10	30		AAEERN
NC(=O)CNC(=O)CS	84003223	573734098	/nfs/dbraw/zinc/73/40/98/573734098.db2.gz	JIWFJDLSHKLOGS-UHFFFAOYSA-N	0	0	148.187	-1.482	10	30		AAEERN
C[C@H](NC(=O)CS)C(N)=O	84003562	573734679	/nfs/dbraw/zinc/73/46/79/573734679.db2.gz	HDUMISYHGKFJOT-VKHMYHEASA-N	0	0	162.214	-1.094	10	30		AAEERN
NS(=O)(=O)CCNC(=O)CS	84003568	573736910	/nfs/dbraw/zinc/73/69/10/573736910.db2.gz	FUZCCZUMZRFDBZ-UHFFFAOYSA-N	0	0	198.269	-1.679	10	30		AAEERN
CC(=O)NC1=CC(=O)[C@@H](CO)[C@@H]1O	238074066	573737712	/nfs/dbraw/zinc/73/77/12/573737712.db2.gz	VDVMKZDHFLUGAE-XRGYYRRGSA-N	0	0	185.179	-1.442	10	30		AAEERN
CC(=O)NC1=C[C@@H]([C@@H](O)C=O)OC1=O	238074925	573737736	/nfs/dbraw/zinc/73/77/36/573737736.db2.gz	ABTTZHWGLLMVPB-BQBZGAKWSA-N	0	0	199.162	-1.508	10	30		AAEERN
C[C@@H](NC(=O)CS)C(N)=O	84003563	573737752	/nfs/dbraw/zinc/73/77/52/573737752.db2.gz	HDUMISYHGKFJOT-GSVOUGTGSA-N	0	0	162.214	-1.094	10	30		AAEERN
CC(=O)NC1=CC(=O)[C@@H](CO)[C@H]1O	238074094	573740994	/nfs/dbraw/zinc/74/09/94/573740994.db2.gz	VDVMKZDHFLUGAE-SVGQVSJJSA-N	0	0	185.179	-1.442	10	30		AAEERN
CC(=O)NC1=CC(=O)[C@H](CO)[C@@H]1O	238074123	573741243	/nfs/dbraw/zinc/74/12/43/573741243.db2.gz	VDVMKZDHFLUGAE-XNCJUZBTSA-N	0	0	185.179	-1.442	10	30		AAEERN
CC(=O)NC1=CC(=O)[C@H](CO)[C@H]1O	238074150	573741838	/nfs/dbraw/zinc/74/18/38/573741838.db2.gz	VDVMKZDHFLUGAE-YLWLKBPMSA-N	0	0	185.179	-1.442	10	30		AAEERN
CC(=O)NC1=C[C@H]([C@@H](O)C=O)OC1=O	238075226	573741925	/nfs/dbraw/zinc/74/19/25/573741925.db2.gz	ABTTZHWGLLMVPB-NKWVEPMBSA-N	0	0	199.162	-1.508	10	30		AAEERN
O=C(CS)NC(CO)CO	84005338	573742321	/nfs/dbraw/zinc/74/23/21/573742321.db2.gz	YWICCBGWBIIPNB-UHFFFAOYSA-N	0	0	165.214	-1.614	10	30		AAEERN
N#CCNC(=O)N(CCO)CCO	217264044	573749860	/nfs/dbraw/zinc/74/98/60/573749860.db2.gz	OIUKJQDSBMEZNX-UHFFFAOYSA-N	0	0	187.199	-1.494	10	30		AAEERN
C=C([O-])NC1=[NH+]CC(O)CN1	238063272	573749910	/nfs/dbraw/zinc/74/99/10/573749910.db2.gz	NDNKZUQYNGKVIE-UHFFFAOYSA-N	0	0	157.173	-1.557	10	30		AAEERN
CC(=O)[C@H](O)[C@@H](O)CC=O	238065598	573749366	/nfs/dbraw/zinc/74/93/66/573749366.db2.gz	PBASCAWCKOMBLD-WDSKDSINSA-N	0	0	146.142	-1.114	10	30		AAEERN
N#CCNC(=O)N1CCN(C=O)CC1	217264413	573751720	/nfs/dbraw/zinc/75/17/20/573751720.db2.gz	OHUSKAWWIDKEIX-UHFFFAOYSA-N	0	0	196.210	-1.006	10	30		AAEERN
CC(=O)NCCNC(=O)NCC#N	217264429	573752576	/nfs/dbraw/zinc/75/25/76/573752576.db2.gz	YFMYDDKTWUVVRR-UHFFFAOYSA-N	0	0	184.199	-1.055	10	30		AAEERN
N#CCNC(=O)NCCO	217264329	573752940	/nfs/dbraw/zinc/75/29/40/573752940.db2.gz	PXSQXGWOICNAEI-UHFFFAOYSA-N	0	0	143.146	-1.199	10	30		AAEERN
O=CCN1CCNC(=O)C1=O	108331550	573757682	/nfs/dbraw/zinc/75/76/82/573757682.db2.gz	LRVBPGUGUGIOOT-UHFFFAOYSA-N	0	0	156.141	-1.856	10	30		AAEERN
O=C[C@H](O)CSC[C@@H](O)CO	238708839	573759197	/nfs/dbraw/zinc/75/91/97/573759197.db2.gz	TYXRDEXQCHMGKD-WDSKDSINSA-N	0	0	180.225	-1.367	10	30		AAEERN
O=C[C@H](O)[C@H](O)C[C@@H](O)CO	238709110	573757603	/nfs/dbraw/zinc/75/76/03/573757603.db2.gz	FRJOXJBNQDZEBI-PBXRRBTRSA-N	0	0	164.157	-2.350	10	30		AAEERN
CC(=O)NCC#CC[C@H]([NH3+])C(=O)[O-]	238081332	573759826	/nfs/dbraw/zinc/75/98/26/573759826.db2.gz	WCRHYCXEHWXFOJ-ZETCQYMHSA-N	0	0	184.195	-1.072	10	30		AAEERN
NC(=O)NCC#CCO	717554754	573761544	/nfs/dbraw/zinc/76/15/44/573761544.db2.gz	WUXRRRVOHVINEG-UHFFFAOYSA-N	0	0	128.131	-1.350	10	30		AAEERN
CN1C(=O)C[C@H](NCC#N)C1=O	84084128	573766748	/nfs/dbraw/zinc/76/67/48/573766748.db2.gz	LJOJWCYSUASZTJ-YFKPBYRVSA-N	0	0	167.168	-1.143	10	30		AAEERN
C=CCN(C)C(=O)[C@H](N)CC(N)=O	131137801	573768844	/nfs/dbraw/zinc/76/88/44/573768844.db2.gz	JHJKSANQUZCKCC-ZCFIWIBFSA-N	0	0	185.227	-1.167	10	30		AAEERN
O=C(NO)[C@H](O)[C@@H](O)[C@H](O)CO	17064098	573771266	/nfs/dbraw/zinc/77/12/66/573771266.db2.gz	AGVYHANDLPZRFS-FLRLBIABSA-N	0	0	181.144	-3.433	10	30		AAEERN
C=CCN(C)C(=O)[C@@H](N)CC(N)=O	131138012	573771841	/nfs/dbraw/zinc/77/18/41/573771841.db2.gz	JHJKSANQUZCKCC-LURJTMIESA-N	0	0	185.227	-1.167	10	30		AAEERN
O=C(NO)[C@H](O)[C@H](O)[C@@H](O)CO	17064096	573772005	/nfs/dbraw/zinc/77/20/05/573772005.db2.gz	AGVYHANDLPZRFS-PZGQECOJSA-N	0	0	181.144	-3.433	10	30		AAEERN
O=CC1=C(O)C(=O)N[C@H]1O	100208871	573775821	/nfs/dbraw/zinc/77/58/21/573775821.db2.gz	DMIZUUWHIADKDK-OKKQSCSOSA-N	0	0	143.098	-2.181	10	30		AAEERN
O=CC1=C(O)C(=O)N[C@@H]1O	100208878	573777588	/nfs/dbraw/zinc/77/75/88/573777588.db2.gz	DMIZUUWHIADKDK-ZAFYKAAXSA-N	0	0	143.098	-2.181	10	30		AAEERN
C=C[C@@H]1CO[C@H]2NC(=O)[C@@H]1NC2=O	238109008	573780408	/nfs/dbraw/zinc/78/04/08/573780408.db2.gz	CYLRANFSOLYXRA-OKMMGKLZSA-N	0	0	182.179	-1.241	10	30		AAEERN
COC(=O)NCCNC(=O)C#CC[NH3+]	717556576	573788184	/nfs/dbraw/zinc/78/81/84/573788184.db2.gz	RBWFYXQQBLBWBO-UHFFFAOYSA-N	0	0	199.210	-1.579	10	30		AAEERN
CC(=O)N[C@@H]1CC(=O)NOC1=O	238114686	573788930	/nfs/dbraw/zinc/78/89/30/573788930.db2.gz	TWGIKTXBHZPOGF-SCSAIBSYSA-N	0	0	172.140	-1.531	10	30		AAEERN
C=CC[C@@H]([NH3+])C(=O)N[C@@H]1CO[N-]C1=O	131118859	573788955	/nfs/dbraw/zinc/78/89/55/573788955.db2.gz	VMQYPIILDGPABF-PHDIDXHHSA-N	0	0	199.210	-1.564	10	30		AAEERN
C=CC[C@H]([NH3+])C(=O)N[C@@H]1CO[N-]C1=O	131118719	573789795	/nfs/dbraw/zinc/78/97/95/573789795.db2.gz	VMQYPIILDGPABF-NTSWFWBYSA-N	0	0	199.210	-1.564	10	30		AAEERN
N/C(CN1CC[C@H](O)C1)=N\O	108381785	573790224	/nfs/dbraw/zinc/79/02/24/573790224.db2.gz	LSNVLZVPNUPNOR-YFKPBYRVSA-N	0	0	159.189	-1.201	10	30		AAEERN
N/C(CN1CC[C@@H](O)C1)=N\O	108381780	573791991	/nfs/dbraw/zinc/79/19/91/573791991.db2.gz	LSNVLZVPNUPNOR-RXMQYKEDSA-N	0	0	159.189	-1.201	10	30		AAEERN
Cn1c(=O)[nH]c(N)c([N+](=O)[O-])c1=O	100169603	573796598	/nfs/dbraw/zinc/79/65/98/573796598.db2.gz	SXGIFSZUMKXOOD-REOHCLBHSA-N	0	0	186.127	-1.419	10	30		AAEERN
N=NC(N)NC[C@H]1CCC[C@@H]1O	84239230	573802001	/nfs/dbraw/zinc/80/20/01/573802001.db2.gz	KQWDKLWNPDENHM-RITPCOANSA-N	0	0	172.232	-1.075	10	30		AAEERN
O=C1CC[C@H](O)C1=O	100516446	573808456	/nfs/dbraw/zinc/80/84/56/573808456.db2.gz	HLOLRONOOCGTRG-UCORVYFPSA-N	0	0	114.100	-1.153	10	30		AAEERN
O=C1CC[C@H](O)C1=O	100516444	573808545	/nfs/dbraw/zinc/80/85/45/573808545.db2.gz	HLOLRONOOCGTRG-WVZVXSGGSA-N	0	0	114.100	-1.153	10	30		AAEERN
C=C[C@@H](CO)N=C1NC(=O)C(=O)N1	717558005	573811119	/nfs/dbraw/zinc/81/11/19/573811119.db2.gz	ZMRDIWVSGGYDNK-BYPYZUCNSA-N	0	0	183.167	-1.865	10	30		AAEERN
O=C[C@@H](O)[C@@H](O)[C@H](O)[C@H](S)CO	100623015	573811415	/nfs/dbraw/zinc/81/14/15/573811415.db2.gz	IJJLRUSZMLMXCN-KVTDHHQDSA-N	0	0	196.224	-2.441	10	30		AAEERN
Cn1nc2n(c1=O)C[C@H](C=O)C2	238530526	573816646	/nfs/dbraw/zinc/81/66/46/573816646.db2.gz	JWIVZKOUBBIDKY-RXMQYKEDSA-N	0	0	167.168	-1.047	10	30		AAEERN
CC(=O)N[C@H](C#N)C(=O)NC(N)=O	238135870	573817786	/nfs/dbraw/zinc/81/77/86/573817786.db2.gz	XHGQHVRYTJACOK-SCSAIBSYSA-N	0	0	184.155	-1.790	10	30		AAEERN
CC(=O)C1=CC(=O)C[C@H](O)[C@H](CO)N1	100823499	573824042	/nfs/dbraw/zinc/82/40/42/573824042.db2.gz	OISIGIMXBVOALX-IUCAKERBSA-N	0	0	199.206	-1.257	10	30	endogenous,in-man	AAEERN
CC(=O)C1=CC(=O)C[C@H](O)[C@@H](CO)N1	100823497	573828186	/nfs/dbraw/zinc/82/81/86/573828186.db2.gz	OISIGIMXBVOALX-BDAKNGLRSA-N	0	0	199.206	-1.257	10	30	endogenous,in-man	AAEERN
CC1(C(=O)NCC#CC(=O)[O-])C[NH2+]C1	717562994	573829053	/nfs/dbraw/zinc/82/90/53/573829053.db2.gz	ASLAOBINSFZCAC-UHFFFAOYSA-N	0	0	196.206	-1.200	10	30		AAEERN
CN1CCC(=NNCC(N)=O)C1=O	308448012	573836368	/nfs/dbraw/zinc/83/63/68/573836368.db2.gz	CALFKUMBTZUMQY-UHFFFAOYSA-N	0	0	184.199	-1.721	10	30		AAEERN
O=C[C@H](F)C(O)O	101111067	573839845	/nfs/dbraw/zinc/83/98/45/573839845.db2.gz	XKFHJNFTMZWJNJ-REOHCLBHSA-N	0	0	108.068	-1.166	10	30		AAEERN
CC(=O)[C@@H](O)[C@H](O)CC=O	238158204	573841365	/nfs/dbraw/zinc/84/13/65/573841365.db2.gz	PBASCAWCKOMBLD-PHDIDXHHSA-N	0	0	146.142	-1.114	10	30		AAEERN
Cn1c(N)c(/C=N/N)c(=O)n(C)c1=O	238536192	573843927	/nfs/dbraw/zinc/84/39/27/573843927.db2.gz	QHFPQRGQWIZALG-XCVCLJGOSA-N	0	0	197.198	-2.041	10	30		AAEERN
C#CCONC1(CC(=O)[O-])C[NH2+]C1	308449758	573843872	/nfs/dbraw/zinc/84/38/72/573843872.db2.gz	CWMINEVXIOYEPT-UHFFFAOYSA-N	0	0	184.195	-1.043	10	30		AAEERN
C=C[C@H](CO)NC(=O)c1nc(N)n[nH]1	717567290	573849762	/nfs/dbraw/zinc/84/97/62/573849762.db2.gz	DTDDWQMRPIKJNY-SCSAIBSYSA-N	0	0	197.198	-1.336	10	30		AAEERN
NC(=O)c1cc(=O)c(O)c(C(N)=O)o1	238539753	573850136	/nfs/dbraw/zinc/85/01/36/573850136.db2.gz	MWARREALQWOQDK-RXMQYKEDSA-N	0	0	198.134	-2.622	10	30		AAEERN
CC1(O)CN(CC(=O)NCC#N)C1	84357331	573850391	/nfs/dbraw/zinc/85/03/91/573850391.db2.gz	DPDQPTATIOOKFJ-UHFFFAOYSA-N	0	0	183.211	-1.307	10	30		AAEERN
Cn1nc2n(c1=O)C[C@@H](C=O)C2	238530824	573852340	/nfs/dbraw/zinc/85/23/40/573852340.db2.gz	JWIVZKOUBBIDKY-YFKPBYRVSA-N	0	0	167.168	-1.047	10	30		AAEERN
O=C[C@]1(O)O[C@H](CO)[C@H](O)[C@@H]1O	150021920	573864086	/nfs/dbraw/zinc/86/40/86/573864086.db2.gz	GASTVENZHLNOPA-VANKVMQKSA-N	0	0	178.140	-3.013	10	30		AAEERN
N#CCN1C(=O)CC[C@@H](N)C1=O	84386412	573868476	/nfs/dbraw/zinc/86/84/76/573868476.db2.gz	IXHVHBFTZWEUMZ-RXMQYKEDSA-N	0	0	167.168	-1.014	10	30		AAEERN
CO[N-][N+](=O)CC(=O)N(C)C	585145720	573869025	/nfs/dbraw/zinc/86/90/25/573869025.db2.gz	BKTIMZRZFLGVRU-UHFFFAOYSA-N	0	0	162.169	-1.081	10	30		AAEERN
NC=[NH+][N-]c1ccc2nnnn2n1	238550265	573869590	/nfs/dbraw/zinc/86/95/90/573869590.db2.gz	XBPZMSRKPQAAFX-UHFFFAOYSA-N	0	0	178.159	-1.167	10	30		AAEERN
O=C[C@](O)(CO)[C@H](O)CO	224722239	573871991	/nfs/dbraw/zinc/87/19/91/573871991.db2.gz	XUSNIIKGKKSRDZ-UHNVWZDZSA-N	0	0	150.130	-2.738	10	30		AAEERN
Cn1cc(C#CCO)c(=O)n(C)c1=O	238541240	573873446	/nfs/dbraw/zinc/87/34/46/573873446.db2.gz	STTSTPALKBQENH-UHFFFAOYSA-N	0	0	194.190	-1.572	10	30		AAEERN
N/N=C/[C@@H](O)CO	238551755	573876914	/nfs/dbraw/zinc/87/69/14/573876914.db2.gz	YDGNXAFVYUQOEM-MLWDZASISA-N	0	0	104.109	-1.716	10	30		AAEERN
CC(C)[C@H]1OC1(C(N)=O)C(N)=O	238178497	573882681	/nfs/dbraw/zinc/88/26/81/573882681.db2.gz	CXEHGYCTFXWCJK-SCSAIBSYSA-N	0	0	172.184	-1.249	10	30		AAEERN
N#CNNC=NC(=N)NC#N	238555211	573885082	/nfs/dbraw/zinc/88/50/82/573885082.db2.gz	VXZRCUHFCULCLJ-UHFFFAOYSA-N	0	0	151.133	-1.405	10	30		AAEERN
N#CCS(=O)(=O)NC1CC(O)C1	84443086	573889357	/nfs/dbraw/zinc/88/93/57/573889357.db2.gz	SSIILOPTSCCXRK-UHFFFAOYSA-N	0	0	190.224	-1.047	10	30		AAEERN
C[C@@](O)(C=O)[C@@H](O)[C@H](O)CO	144965985	573892432	/nfs/dbraw/zinc/89/24/32/573892432.db2.gz	OSBKZZCHLHZCDB-NGJCXOISSA-N	0	0	164.157	-2.350	10	30		AAEERN
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](N)C=O	150095133	573893063	/nfs/dbraw/zinc/89/30/63/573893063.db2.gz	NTBYIQWZAVDRHA-BXKVDMCESA-N	0	0	163.173	-2.385	10	30		AAEERN
C#CC[C@@H](O)[C@H](O)CO	80494578	573897579	/nfs/dbraw/zinc/89/75/79/573897579.db2.gz	VOUGUJGKACFJSQ-PHDIDXHHSA-N	0	0	130.143	-1.276	10	30		AAEERN
C=C(C[C@H]([NH3+])C(=O)[O-])S(N)(=O)=O	217412208	573907751	/nfs/dbraw/zinc/90/77/51/573907751.db2.gz	GPVHAJBWPAKESA-BYPYZUCNSA-N	0	0	194.212	-1.409	10	30		AAEERN
CS(=O)(=O)CCC(=O)NCC=O	257897208	573915774	/nfs/dbraw/zinc/91/57/74/573915774.db2.gz	HHKUFTOVMPAJBV-UHFFFAOYSA-N	0	0	193.224	-1.264	10	30		AAEERN
COC(=O)[C@H](N)Cn1cnc(C#N)n1	308462689	573917731	/nfs/dbraw/zinc/91/77/31/573917731.db2.gz	GSLNNSYDRZWHBG-RXMQYKEDSA-N	0	0	195.182	-1.350	10	30		AAEERN
COC(=O)[C@@H](N)Cn1cnc(C#N)n1	308462692	573919624	/nfs/dbraw/zinc/91/96/24/573919624.db2.gz	GSLNNSYDRZWHBG-YFKPBYRVSA-N	0	0	195.182	-1.350	10	30		AAEERN
CN1C(=O)C=C([C@@H](N)C#N)C1=O	259583001	573924639	/nfs/dbraw/zinc/92/46/39/573924639.db2.gz	FJRQSYBEGJNCFD-YFKPBYRVSA-N	0	0	165.152	-1.238	10	30		AAEERN
COC(=O)[C@@](C#N)(NC=O)OC	238389581	573925879	/nfs/dbraw/zinc/92/58/79/573925879.db2.gz	PISCZQBFBZOVNV-LURJTMIESA-N	0	0	172.140	-1.228	10	30		AAEERN
CC[C@](C)(O)C(=O)c1c[n+](C)n[n-]1	642825009	573927537	/nfs/dbraw/zinc/92/75/37/573927537.db2.gz	QBMKBBDEICAVMD-QMMMGPOBSA-N	0	0	184.219	-1.065	10	30		AAEERN
C#CCC(C)(C(N)=O)C(N)=O	238200017	573927609	/nfs/dbraw/zinc/92/76/09/573927609.db2.gz	WJPRXRRVXFCABP-UHFFFAOYSA-N	0	0	154.169	-1.013	10	30		AAEERN
C#CC[C@@H](NC(=O)CC[NH3+])C(=O)[O-]	127639912	573930906	/nfs/dbraw/zinc/93/09/06/573930906.db2.gz	UWTLTXOCERORDG-ZCFIWIBFSA-N	0	0	184.195	-1.072	10	30		AAEERN
C[C@H](C#N)C(=O)N(CCO)CCO	44824103	573930742	/nfs/dbraw/zinc/93/07/42/573930742.db2.gz	RKPXTRVKDPETHM-SSDOTTSWSA-N	0	0	186.211	-1.041	10	30		AAEERN
O=C(C[C@@H]1COCC[NH2+]1)NO	87509698	573935130	/nfs/dbraw/zinc/93/51/30/573935130.db2.gz	QCVNYZUGVUJWQI-RXMQYKEDSA-N	0	0	160.173	-1.130	10	30		AAEERN
C#CC[C@H](NC(=O)C[NH3+])C(=O)[O-]	127654310	573948523	/nfs/dbraw/zinc/94/85/23/573948523.db2.gz	FXASBVONMINQCG-YFKPBYRVSA-N	0	0	170.168	-1.462	10	30		AAEERN
N/C(CN1CCn2cnnc2C1)=N\O	81525373	573952663	/nfs/dbraw/zinc/95/26/63/573952663.db2.gz	OXAWCZALZFRFMN-UHFFFAOYSA-N	0	0	196.214	-1.160	10	30		AAEERN
N#C[C@H](N)CN1CCn2cnnc2C1	81539357	573952768	/nfs/dbraw/zinc/95/27/68/573952768.db2.gz	NVMNYZBQCALBCA-ZETCQYMHSA-N	0	0	192.226	-1.055	10	30		AAEERN
N#C[C@@H](N)CN1CCn2cnnc2C1	81539354	573953010	/nfs/dbraw/zinc/95/30/10/573953010.db2.gz	NVMNYZBQCALBCA-SSDOTTSWSA-N	0	0	192.226	-1.055	10	30		AAEERN
C=C[C@@H](CO)NC(=O)CON	717576462	573956112	/nfs/dbraw/zinc/95/61/12/573956112.db2.gz	MZERZUBQJYOIKP-YFKPBYRVSA-N	0	0	160.173	-1.460	10	30		AAEERN
CC(O)(C#CCO)C#CCO	238209149	573956834	/nfs/dbraw/zinc/95/68/34/573956834.db2.gz	RWZYYFCFMPSKPY-UHFFFAOYSA-N	0	0	154.165	-1.271	10	30		AAEERN
CN(CCC#N)C[C@@H]([NH3+])C(N)=O	127881014	573960479	/nfs/dbraw/zinc/96/04/79/573960479.db2.gz	IZELOPKPCRTUBP-ZCFIWIBFSA-N	0	0	170.216	-1.356	10	30		AAEERN
C[C@H]1C(=O)NC(=O)CN1CCC=O	85087638	573972043	/nfs/dbraw/zinc/97/20/43/573972043.db2.gz	LPIJSVJXTANQOO-LURJTMIESA-N	0	0	184.195	-1.078	10	30		AAEERN
C[C@H](NC(=O)c1cn[nH]n1)C(N)=NO	87601853	573971281	/nfs/dbraw/zinc/97/12/81/573971281.db2.gz	YMKGGMASHKBUMS-VKHMYHEASA-N	0	0	198.186	-1.331	10	30		AAEERN
N/C(CNC(=O)c1cn[nH]n1)=N\O	87601860	573971619	/nfs/dbraw/zinc/97/16/19/573971619.db2.gz	VOZAIGUYFKKACO-UHFFFAOYSA-N	0	0	184.159	-1.719	10	30		AAEERN
C[C@@H]1NCC(=O)N(CC#N)C1=O	85088296	573972062	/nfs/dbraw/zinc/97/20/62/573972062.db2.gz	HJDABAJEKFSYPH-YFKPBYRVSA-N	0	0	167.168	-1.143	10	30		AAEERN
N#CCN1C(=O)CNCC1=O	85086719	573971978	/nfs/dbraw/zinc/97/19/78/573971978.db2.gz	YFEORLQPMRQRGP-UHFFFAOYSA-N	0	0	153.141	-1.532	10	30		AAEERN
O=C1CN(C(=O)CS)CC(=O)N1	85086665	573972926	/nfs/dbraw/zinc/97/29/26/573972926.db2.gz	ATJWMNGIGSAWQV-UHFFFAOYSA-N	0	0	188.208	-1.599	10	30		AAEERN
C[C@@H]1C(=O)NC(=O)CN1C(=O)CC#N	85087923	573973220	/nfs/dbraw/zinc/97/32/20/573973220.db2.gz	FNHTTWHSARYTJX-RXMQYKEDSA-N	0	0	195.178	-1.226	10	30		AAEERN
N#CCCN1CC(=O)NC(=O)C1	85085497	573973253	/nfs/dbraw/zinc/97/32/53/573973253.db2.gz	KKFDESRAMPTKBT-UHFFFAOYSA-N	0	0	167.168	-1.142	10	30		AAEERN
O=CCCN1CC(=O)NC(=O)C1	85085974	573973430	/nfs/dbraw/zinc/97/34/30/573973430.db2.gz	GYQHTRZNSLSVEK-UHFFFAOYSA-N	0	0	170.168	-1.466	10	30		AAEERN
N#CCC(=O)N1CC(=O)NC(=O)C1	85086415	573973436	/nfs/dbraw/zinc/97/34/36/573973436.db2.gz	LBUIXUSGULJQFC-UHFFFAOYSA-N	0	0	181.151	-1.615	10	30		AAEERN
C[C@H]1NCC(=O)N(CC#N)C1=O	85088294	573973522	/nfs/dbraw/zinc/97/35/22/573973522.db2.gz	HJDABAJEKFSYPH-RXMQYKEDSA-N	0	0	167.168	-1.143	10	30		AAEERN
CC[C@@H]1C(=O)NC(=O)CN1CC=O	85089369	573973669	/nfs/dbraw/zinc/97/36/69/573973669.db2.gz	REDFWUZBWSPDKY-ZCFIWIBFSA-N	0	0	184.195	-1.078	10	30		AAEERN
C[C@H]1C(=O)NC(=O)CN1CC=O	85087690	573973692	/nfs/dbraw/zinc/97/36/92/573973692.db2.gz	NTFJRYXQSLVQCD-YFKPBYRVSA-N	0	0	170.168	-1.468	10	30		AAEERN
CC1(C)C(=O)NC(=O)CN1CC=O	85088708	573973719	/nfs/dbraw/zinc/97/37/19/573973719.db2.gz	BOXDCVZJXZFNNR-UHFFFAOYSA-N	0	0	184.195	-1.078	10	30		AAEERN
N#Cc1ncn(N)c1C(N)=O	104393394	573973764	/nfs/dbraw/zinc/97/37/64/573973764.db2.gz	TVOFSWLKTYGHOL-UHFFFAOYSA-N	0	0	151.129	-1.433	10	30		AAEERN
C[C@H]1C(=O)NC(=O)CN1CC#N	85087070	573973880	/nfs/dbraw/zinc/97/38/80/573973880.db2.gz	HTWXHXOOYFUHIO-YFKPBYRVSA-N	0	0	167.168	-1.143	10	30		AAEERN
N/C(=N/O)N1CC(=O)NC(=O)C1	85086640	573973987	/nfs/dbraw/zinc/97/39/87/573973987.db2.gz	RFLDCGAXYIGAPR-UHFFFAOYSA-N	0	0	172.144	-2.351	10	30		AAEERN
CC[C@H]1C(=O)NC(=O)CN1CC=O	85089371	573974012	/nfs/dbraw/zinc/97/40/12/573974012.db2.gz	REDFWUZBWSPDKY-LURJTMIESA-N	0	0	184.195	-1.078	10	30		AAEERN
C[C@@H]1C(=O)NC(=O)CN1CCC=O	85087637	573974115	/nfs/dbraw/zinc/97/41/15/573974115.db2.gz	LPIJSVJXTANQOO-ZCFIWIBFSA-N	0	0	184.195	-1.078	10	30		AAEERN
C[C@@H]1C(=O)NC(=O)CN1/C(N)=N/O	85088159	573974293	/nfs/dbraw/zinc/97/42/93/573974293.db2.gz	MMWXYHQADYSUBJ-GSVOUGTGSA-N	0	0	186.171	-1.963	10	30		AAEERN
C[C@H]1C(=O)NC(=O)CN1C(=O)CC#N	85087925	573974299	/nfs/dbraw/zinc/97/42/99/573974299.db2.gz	FNHTTWHSARYTJX-YFKPBYRVSA-N	0	0	195.178	-1.226	10	30		AAEERN
C[C@H]1C(=O)NC(=O)CN1/C(N)=N/O	85088162	573974346	/nfs/dbraw/zinc/97/43/46/573974346.db2.gz	MMWXYHQADYSUBJ-VKHMYHEASA-N	0	0	186.171	-1.963	10	30		AAEERN
O=CCN1CC(=O)NC(=O)C1	85085993	573975538	/nfs/dbraw/zinc/97/55/38/573975538.db2.gz	GKFYYKLAFUMQOF-UHFFFAOYSA-N	0	0	156.141	-1.856	10	30		AAEERN
CNC(=NN)c1cn[nH]n1	87601934	573975517	/nfs/dbraw/zinc/97/55/17/573975517.db2.gz	BQQPLXCHJUNHCZ-UHFFFAOYSA-N	0	0	140.150	-1.356	10	30		AAEERN
CC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	217582626	573983236	/nfs/dbraw/zinc/98/32/36/573983236.db2.gz	ICRUBGXMNLFOTH-JRTVQGFMSA-N	0	0	178.184	-1.961	10	30		AAEERN
COS(=O)(=O)CC(N)=O	82071677	573982855	/nfs/dbraw/zinc/98/28/55/573982855.db2.gz	GFJXRRBKGKKRNR-UHFFFAOYSA-N	0	0	153.159	-1.552	10	30		AAEERN
N#CCC(=O)N[C@H]1CCC(=O)NC1=O	82254884	573994546	/nfs/dbraw/zinc/99/45/46/573994546.db2.gz	INOLTAXKFUKDRH-YFKPBYRVSA-N	0	0	195.178	-1.179	10	30		AAEERN
C[C@H](C#N)CN(C)C[C@H]([NH3+])C(N)=O	127920338	573997494	/nfs/dbraw/zinc/99/74/94/573997494.db2.gz	URMXKYXIWCUQSE-RQJHMYQMSA-N	0	0	184.243	-1.110	10	30		AAEERN
N#CCNC(=O)[C@H]1CNC(=O)C1	111325181	574010068	/nfs/dbraw/zinc/01/00/68/574010068.db2.gz	FFBFZJINCVSKPN-RXMQYKEDSA-N	0	0	167.168	-1.238	10	30		AAEERN
C#CCN[C@@H](CO)C(=O)OC	128053561	574015892	/nfs/dbraw/zinc/01/58/92/574015892.db2.gz	KXOKRVFZVAJNLU-LURJTMIESA-N	0	0	157.169	-1.257	10	30		AAEERN
O=CC[C@@H](O)C[C@@H](O)CO	111441009	574019580	/nfs/dbraw/zinc/01/95/80/574019580.db2.gz	HNPRLDIJKHZNSL-PHDIDXHHSA-N	0	0	148.158	-1.320	10	30		AAEERN
C[C@@H](C#N)NC[C@H](O)CO	85248413	574019330	/nfs/dbraw/zinc/01/93/30/574019330.db2.gz	UOEUIXKXTYCBPV-WDSKDSINSA-N	0	0	144.174	-1.159	10	30		AAEERN
O=CC[C@H](O)C[C@@H](O)CO	111441007	574019374	/nfs/dbraw/zinc/01/93/74/574019374.db2.gz	HNPRLDIJKHZNSL-NTSWFWBYSA-N	0	0	148.158	-1.320	10	30		AAEERN
C#CC[C@H]([NH3+])C(=O)NCC(=O)N(C)C	128207682	574035130	/nfs/dbraw/zinc/03/51/30/574035130.db2.gz	UJUAKHPKQGJFIH-ZETCQYMHSA-N	0	0	197.238	-1.459	10	30		AAEERN
C=C[C@@H]1[C@@H]2OC(=O)[C@@]1(O)C(=O)N[C@@H]2C	197903611	574035977	/nfs/dbraw/zinc/03/59/77/574035977.db2.gz	YGDMIVBBXGNULO-JEMLMZEFSA-N	0	0	197.190	-1.037	10	30		AAEERN
N#CCNC(=O)C(=O)N[C@@H]1CCOC1	87786165	574035391	/nfs/dbraw/zinc/03/53/91/574035391.db2.gz	GNYJPPDRICRDLC-ZCFIWIBFSA-N	0	0	197.194	-1.469	10	30		AAEERN
C#CC[C@@H]([NH3+])C(=O)NCC(=O)NC	128206611	574035474	/nfs/dbraw/zinc/03/54/74/574035474.db2.gz	AQGLXQBKAKZPSG-ZCFIWIBFSA-N	0	0	183.211	-1.801	10	30		AAEERN
C#CC[C@H]([NH3+])C(=O)NCC(=O)NC	128206830	574035696	/nfs/dbraw/zinc/03/56/96/574035696.db2.gz	AQGLXQBKAKZPSG-LURJTMIESA-N	0	0	183.211	-1.801	10	30		AAEERN
C#CC[C@@H]([NH3+])C(=O)NCC(=O)N(C)C	128207488	574035775	/nfs/dbraw/zinc/03/57/75/574035775.db2.gz	UJUAKHPKQGJFIH-SSDOTTSWSA-N	0	0	197.238	-1.459	10	30		AAEERN
N#CCNC(=O)C(=O)N[C@H]1CCOC1	87786166	574035848	/nfs/dbraw/zinc/03/58/48/574035848.db2.gz	GNYJPPDRICRDLC-LURJTMIESA-N	0	0	197.194	-1.469	10	30		AAEERN
O=C1CC[C@H](O)C(=O)[C@@H]1O	113138773	574046621	/nfs/dbraw/zinc/04/66/21/574046621.db2.gz	UDGPTYYVDNKAPG-OTWZMJIISA-N	0	0	144.126	-1.792	10	30		AAEERN
C=CCNC(=O)Cn1cnnn1	82299423	486811358	/nfs/dbraw/zinc/81/13/58/486811358.db2.gz	DKRJEUIIEDYTTC-UHFFFAOYSA-N	0	0	167.172	-1.025	10	30		AAEERN
O=C(NCC#CCO)[C@@H]1[C@H]2COC[C@H]21	614510426	487307195	/nfs/dbraw/zinc/30/71/95/487307195.db2.gz	CVNRAQOOORJDDK-BRPSZJMVSA-N	0	0	195.218	-1.009	10	30		AAEERN
C#CC1(O)CN(C(=O)CC(N)=O)C1	890523800	582456342	/nfs/dbraw/zinc/45/63/42/582456342.db2.gz	ZNPZHQURTAJIIR-UHFFFAOYSA-N	0	0	182.179	-1.932	10	30		AAEERN
C#CC1(O)CN(C(=O)CC(=O)NC)C1	890524286	582456401	/nfs/dbraw/zinc/45/64/01/582456401.db2.gz	IPYJGEBOCIHBDJ-UHFFFAOYSA-N	0	0	196.206	-1.671	10	30		AAEERN
NC(=O)[C@H]1CCN1CC=O	757139191	582461373	/nfs/dbraw/zinc/46/13/73/582461373.db2.gz	AHGXYCBFZIRXMI-RXMQYKEDSA-N	0	0	142.158	-1.255	10	30		AAEERN
C#CCNCC(=O)N1CC[C@H]1C(N)=O	757145270	582464451	/nfs/dbraw/zinc/46/44/51/582464451.db2.gz	KZIBEZDOASHFKA-ZETCQYMHSA-N	0	0	195.222	-1.705	10	30		AAEERN
C#CCNCC(=O)N1CC[C@@H]1C(N)=O	757145249	582464954	/nfs/dbraw/zinc/46/49/54/582464954.db2.gz	KZIBEZDOASHFKA-SSDOTTSWSA-N	0	0	195.222	-1.705	10	30		AAEERN
C#CCNC(=O)CN1CC[C@@H]1C(N)=O	757149123	582465794	/nfs/dbraw/zinc/46/57/94/582465794.db2.gz	VJHFOXHYSPJGCX-SSDOTTSWSA-N	0	0	195.222	-1.705	10	30		AAEERN
C#CCNC(=O)CN1CC[C@H]1C(N)=O	757149126	582466068	/nfs/dbraw/zinc/46/60/68/582466068.db2.gz	VJHFOXHYSPJGCX-ZETCQYMHSA-N	0	0	195.222	-1.705	10	30		AAEERN
C#CC(=O)N1CC[C@@H]1C(N)=O	757152032	582466848	/nfs/dbraw/zinc/46/68/48/582466848.db2.gz	YLOGNLYTJVEEMV-RXMQYKEDSA-N	0	0	152.153	-1.294	10	30		AAEERN
C#CC(=O)N1CC[C@H]1C(N)=O	757152039	582466863	/nfs/dbraw/zinc/46/68/63/582466863.db2.gz	YLOGNLYTJVEEMV-YFKPBYRVSA-N	0	0	152.153	-1.294	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@]1(O)CCOC1	854777361	582501786	/nfs/dbraw/zinc/50/17/86/582501786.db2.gz	AYRGVQZREDMUQW-CBAPKCEASA-N	0	0	199.206	-1.752	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@@]1(O)CCOC1	854777362	582501902	/nfs/dbraw/zinc/50/19/02/582501902.db2.gz	AYRGVQZREDMUQW-IONNQARKSA-N	0	0	199.206	-1.752	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@@]1(O)CCOC1	854777363	582502068	/nfs/dbraw/zinc/50/20/68/582502068.db2.gz	AYRGVQZREDMUQW-VXNVDRBHSA-N	0	0	199.206	-1.752	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@]1(O)CCOC1	854777360	582502222	/nfs/dbraw/zinc/50/22/22/582502222.db2.gz	AYRGVQZREDMUQW-APPZFPTMSA-N	0	0	199.206	-1.752	10	30		AAEERN
C=C[C@H](O)C(=O)N[C@@]1(C)CCNC1=O	889028702	582518577	/nfs/dbraw/zinc/51/85/77/582518577.db2.gz	GFHHYCBODBYRSK-RCOVLWMOSA-N	0	0	198.222	-1.072	10	30		AAEERN
C=C[C@H](O)C(=O)N[C@]1(C)CCNC1=O	889028700	582518660	/nfs/dbraw/zinc/51/86/60/582518660.db2.gz	GFHHYCBODBYRSK-IMTBSYHQSA-N	0	0	198.222	-1.072	10	30		AAEERN
C=C[C@@H](O)C(=O)N[C@]1(C)CCNC1=O	889028699	582518675	/nfs/dbraw/zinc/51/86/75/582518675.db2.gz	GFHHYCBODBYRSK-HZGVNTEJSA-N	0	0	198.222	-1.072	10	30		AAEERN
C=C[C@@H](O)C(=O)N[C@@]1(C)CCNC1=O	889028701	582518699	/nfs/dbraw/zinc/51/86/99/582518699.db2.gz	GFHHYCBODBYRSK-MUWHJKNJSA-N	0	0	198.222	-1.072	10	30		AAEERN
CC1=NC(Cn2[n-]nnc2=[NH2+])C=C=N1	885573173	1441913812	/nfs/dbraw/zinc/91/38/12/1441913812.db2.gz	QJXCIKQZNPGNIF-UHFFFAOYSA-N	0	0	190.190	-1.400	10	30		AAEERN
N#CC[C@@H](N)C(N)=O	146290825	582541479	/nfs/dbraw/zinc/54/14/79/582541479.db2.gz	JWQGLHCLFDIMHE-GSVOUGTGSA-N	0	0	113.120	-1.287	10	30		AAEERN
N#CC[C@H](N)C(N)=O	146290632	582541745	/nfs/dbraw/zinc/54/17/45/582541745.db2.gz	JWQGLHCLFDIMHE-VKHMYHEASA-N	0	0	113.120	-1.287	10	30		AAEERN
C#CCN(CC#N)CC(=O)NC(N)=O	799201731	582544963	/nfs/dbraw/zinc/54/49/63/582544963.db2.gz	WEHOASONIBIJHN-UHFFFAOYSA-N	0	0	194.194	-1.360	10	30		AAEERN
C#CCNC(=O)N[C@@H]1CNOC1	899242329	582559032	/nfs/dbraw/zinc/55/90/32/582559032.db2.gz	ZAQPESJEMVMSPU-ZCFIWIBFSA-N	0	0	169.184	-1.178	10	30		AAEERN
C#CCNC(=O)N[C@H]1CNOC1	899242326	582559353	/nfs/dbraw/zinc/55/93/53/582559353.db2.gz	ZAQPESJEMVMSPU-LURJTMIESA-N	0	0	169.184	-1.178	10	30		AAEERN
C#CCNC(=O)[C@@H](O)C(C)(C)O	899975562	582568348	/nfs/dbraw/zinc/56/83/48/582568348.db2.gz	MCPVDMDHYZOVPF-ZCFIWIBFSA-N	0	0	171.196	-1.132	10	30		AAEERN
C#CCNC(=O)[C@H](O)C(C)(C)O	899975561	582568483	/nfs/dbraw/zinc/56/84/83/582568483.db2.gz	MCPVDMDHYZOVPF-LURJTMIESA-N	0	0	171.196	-1.132	10	30		AAEERN
C=CCNC(=O)CCNC(=O)CO	905053368	582641958	/nfs/dbraw/zinc/64/19/58/582641958.db2.gz	ZHOCRHAGWBSMHX-UHFFFAOYSA-N	0	0	186.211	-1.213	10	30		AAEERN
C#C[C@H](CO)NCC[N+](=O)[O-]	905364829	582647783	/nfs/dbraw/zinc/64/77/83/582647783.db2.gz	FRZYWOLXACNIHS-ZCFIWIBFSA-N	0	0	158.157	-1.153	10	30		AAEERN
C#C[C@@H](CO)NCC[N+](=O)[O-]	905364828	582648308	/nfs/dbraw/zinc/64/83/08/582648308.db2.gz	FRZYWOLXACNIHS-LURJTMIESA-N	0	0	158.157	-1.153	10	30		AAEERN
CC#CCNC(=O)CCNC(=O)CO	907164554	582659210	/nfs/dbraw/zinc/65/92/10/582659210.db2.gz	JXQWBTLPOZHICX-UHFFFAOYSA-N	0	0	198.222	-1.376	10	30		AAEERN
C#C[C@@H](C)NC(=O)CCNC(=O)CO	907492783	582660884	/nfs/dbraw/zinc/66/08/84/582660884.db2.gz	RVOHQLMTMYTIMF-SSDOTTSWSA-N	0	0	198.222	-1.377	10	30		AAEERN
C#C[C@H](C)NC(=O)CCNC(=O)CO	907492786	582660907	/nfs/dbraw/zinc/66/09/07/582660907.db2.gz	RVOHQLMTMYTIMF-ZETCQYMHSA-N	0	0	198.222	-1.377	10	30		AAEERN
[NH3+]CC#CC(=O)NCc1nn[n-]n1	717545765	1442053310	/nfs/dbraw/zinc/05/33/10/1442053310.db2.gz	QRRZMDFKDZWRJE-UHFFFAOYSA-N	0	0	180.171	-2.222	10	30		AAEERN
C[C@H](NC(=[NH2+])NC(N)=[NH2+])c1nnn[n-]1	216080987	1442066481	/nfs/dbraw/zinc/06/64/81/1442066481.db2.gz	CJRIEXHURAFHNU-REOHCLBHSA-N	0	0	197.206	-2.151	10	30		AAEERN
C#CCOC(=O)CN1CC(=O)NC1=O	732356517	582675377	/nfs/dbraw/zinc/67/53/77/582675377.db2.gz	HYQDXROCJKVMDM-UHFFFAOYSA-N	0	0	196.162	-1.285	10	30		AAEERN
C#CCOCCNC(=O)CC(=O)NC	773970505	582698513	/nfs/dbraw/zinc/69/85/13/582698513.db2.gz	GPSHIEADYIRRTC-UHFFFAOYSA-N	0	0	198.222	-1.112	10	30		AAEERN
C#CCN(CC#C)CC(=O)NC(N)=O	752076409	582767106	/nfs/dbraw/zinc/76/71/06/582767106.db2.gz	AINOAVOTBOJBFO-UHFFFAOYSA-N	0	0	193.206	-1.250	10	30		AAEERN
C#CCNC(=O)CN1CC(=O)N(C)C1	764995015	582824939	/nfs/dbraw/zinc/82/49/39/582824939.db2.gz	ZVWPDTLSALJLBK-UHFFFAOYSA-N	0	0	195.222	-1.533	10	30		AAEERN
C#CCN(CC#C)C(=O)CNC(N)=O	765130405	582825404	/nfs/dbraw/zinc/82/54/04/582825404.db2.gz	FBUWXWPIBYYFHV-UHFFFAOYSA-N	0	0	193.206	-1.250	10	30		AAEERN
CON=CC(=O)N1CCNC(=O)CC1	774408840	582858589	/nfs/dbraw/zinc/85/85/89/582858589.db2.gz	PNYRRUFBKLOHAR-UHFFFAOYSA-N	0	0	199.210	-1.033	10	30		AAEERN
C#CCNC(=O)COC(=O)C1COC1	785778847	582893888	/nfs/dbraw/zinc/89/38/88/582893888.db2.gz	WRTIOLQYKJTYFH-UHFFFAOYSA-N	0	0	197.190	-1.075	10	30		AAEERN
N#CCOC(=O)CN1CCOCC1=O	790734130	582909734	/nfs/dbraw/zinc/90/97/34/582909734.db2.gz	RXSOXCYAXOKATB-UHFFFAOYSA-N	0	0	198.178	-1.088	10	30		AAEERN
C#CC(=O)N1CC(=O)N(CCOC)C1	801590156	582937165	/nfs/dbraw/zinc/93/71/65/582937165.db2.gz	HYPXBAYFYZQQCL-UHFFFAOYSA-N	0	0	196.206	-1.106	10	30		AAEERN
N#CCC(=O)N1CC[C@@H]1C(N)=O	757139228	582943316	/nfs/dbraw/zinc/94/33/16/582943316.db2.gz	AIOQXYLUKLDLJC-RXMQYKEDSA-N	0	0	167.168	-1.014	10	30		AAEERN
N#CCC(=O)N1CC[C@H]1C(N)=O	757139239	582943567	/nfs/dbraw/zinc/94/35/67/582943567.db2.gz	AIOQXYLUKLDLJC-YFKPBYRVSA-N	0	0	167.168	-1.014	10	30		AAEERN
NC(=O)[C@@H]1CCN1CC=O	757139212	582943772	/nfs/dbraw/zinc/94/37/72/582943772.db2.gz	AHGXYCBFZIRXMI-YFKPBYRVSA-N	0	0	142.158	-1.255	10	30		AAEERN
CON=CC(=O)N1CCN(C)C(=O)C1	809688202	582961985	/nfs/dbraw/zinc/96/19/85/582961985.db2.gz	DWUPMYDRYULSRR-UHFFFAOYSA-N	0	0	199.210	-1.081	10	30		AAEERN
Cn1cc(C=NNCC(N)=O)c(=O)[nH]1	814227546	582975726	/nfs/dbraw/zinc/97/57/26/582975726.db2.gz	WMANTCBGGXTMCL-UHFFFAOYSA-N	0	0	197.198	-1.466	10	30		AAEERN
C=C[C@@H](O)C(=O)N(C)CCO	816858240	582989620	/nfs/dbraw/zinc/98/96/20/582989620.db2.gz	GZHVAUFUTHSKEJ-ZCFIWIBFSA-N	0	0	159.185	-1.016	10	30		AAEERN
C=C[C@H](O)C(=O)N(C)CCO	816858239	582989747	/nfs/dbraw/zinc/98/97/47/582989747.db2.gz	GZHVAUFUTHSKEJ-LURJTMIESA-N	0	0	159.185	-1.016	10	30		AAEERN
C=C[C@H](O)C(=O)N[C@H](CO)[C@@H](C)O	822537221	583035974	/nfs/dbraw/zinc/03/59/74/583035974.db2.gz	BLEKPOHSLDNOBZ-QYNIQEEDSA-N	0	0	189.211	-1.609	10	30		AAEERN
C=C[C@@H](O)C(=O)N[C@H](CO)[C@@H](C)O	822537210	583036650	/nfs/dbraw/zinc/03/66/50/583036650.db2.gz	BLEKPOHSLDNOBZ-FSDSQADBSA-N	0	0	189.211	-1.609	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@H]1C[C@@H](O)C1	823316310	583040638	/nfs/dbraw/zinc/04/06/38/583040638.db2.gz	VRLQLDSPPGCSEM-PRJMDXOYSA-N	0	0	183.207	-1.132	10	30		AAEERN
C=C[C@H](O)C(=O)NC(C)(C)C(N)=O	823191210	583039538	/nfs/dbraw/zinc/03/95/38/583039538.db2.gz	NOUFYSATDUMILD-YFKPBYRVSA-N	0	0	186.211	-1.087	10	30		AAEERN
C=C[C@@H](O)C(=O)NC(C)(C)C(N)=O	823191207	583039586	/nfs/dbraw/zinc/03/95/86/583039586.db2.gz	NOUFYSATDUMILD-RXMQYKEDSA-N	0	0	186.211	-1.087	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@H]1C[C@@H](O)C1	823316304	583040388	/nfs/dbraw/zinc/04/03/88/583040388.db2.gz	VRLQLDSPPGCSEM-BIIVOSGPSA-N	0	0	183.207	-1.132	10	30		AAEERN
C#C[C@H]1COCCN1C(=O)C(N)=O	823540510	583041556	/nfs/dbraw/zinc/04/15/56/583041556.db2.gz	AHKPCDHJMGJTBK-LURJTMIESA-N	0	0	182.179	-1.668	10	30		AAEERN
C#C[C@@H]1COCCN1C(=O)C(N)=O	823540511	583041709	/nfs/dbraw/zinc/04/17/09/583041709.db2.gz	AHKPCDHJMGJTBK-ZCFIWIBFSA-N	0	0	182.179	-1.668	10	30		AAEERN
C#CCN(CC#C)C(=O)[C@H]1CC(=O)N1	829377276	583062908	/nfs/dbraw/zinc/06/29/08/583062908.db2.gz	TVJRFHUBDMUWIH-MRVPVSSYSA-N	0	0	190.202	-1.030	10	30		AAEERN
C#CCN(CC#C)C(=O)[C@@H]1CC(=O)N1	829377280	583063140	/nfs/dbraw/zinc/06/31/40/583063140.db2.gz	TVJRFHUBDMUWIH-QMMMGPOBSA-N	0	0	190.202	-1.030	10	30		AAEERN
C#CCN(C)C(=O)[C@@H]1CC(=O)N1	834320292	583085323	/nfs/dbraw/zinc/08/53/23/583085323.db2.gz	ICGBWIGVFYFSFG-LURJTMIESA-N	0	0	166.180	-1.034	10	30		AAEERN
C#CCN(C)C(=O)[C@H]1CC(=O)N1	834320293	583085773	/nfs/dbraw/zinc/08/57/73/583085773.db2.gz	ICGBWIGVFYFSFG-ZCFIWIBFSA-N	0	0	166.180	-1.034	10	30		AAEERN
C#CCN1C(=O)C[C@@H](N)C1=O	846702905	583159615	/nfs/dbraw/zinc/15/96/15/583159615.db2.gz	QZCHQHIJKTWLFI-RXMQYKEDSA-N	0	0	152.153	-1.294	10	30		AAEERN
C#CCN1C(=O)C[C@H](N)C1=O	846702918	583159841	/nfs/dbraw/zinc/15/98/41/583159841.db2.gz	QZCHQHIJKTWLFI-YFKPBYRVSA-N	0	0	152.153	-1.294	10	30		AAEERN
O=C1N[C@@H](C(=O)NCC#CCO)CO1	848040049	583165285	/nfs/dbraw/zinc/16/52/85/583165285.db2.gz	AKIWCPMAIRUQKR-ZCFIWIBFSA-N	0	0	198.178	-1.793	10	30		AAEERN
O=C1N[C@H](C(=O)NCC#CCO)CO1	848040048	583165301	/nfs/dbraw/zinc/16/53/01/583165301.db2.gz	AKIWCPMAIRUQKR-LURJTMIESA-N	0	0	198.178	-1.793	10	30		AAEERN
C#CCNC(=O)N[C@H]1CCNC1=O	849224871	583180187	/nfs/dbraw/zinc/18/01/87/583180187.db2.gz	KOJOBTPHLFYTPS-LURJTMIESA-N	0	0	181.195	-1.193	10	30		AAEERN
C#CCNC(=O)[C@@H]1CNC(=O)C1	110357948	583202037	/nfs/dbraw/zinc/20/20/37/583202037.db2.gz	OKAPKGKXWKDNRV-LURJTMIESA-N	0	0	166.180	-1.128	10	30		AAEERN
C#CCNC(=O)[C@H]1CNC(=O)C1	110357943	583202256	/nfs/dbraw/zinc/20/22/56/583202256.db2.gz	OKAPKGKXWKDNRV-ZCFIWIBFSA-N	0	0	166.180	-1.128	10	30		AAEERN
C#CCNC(=O)Cn1c(=O)ccn1C	853705979	583229847	/nfs/dbraw/zinc/22/98/47/583229847.db2.gz	GKLTUNNHRCZWKO-UHFFFAOYSA-N	0	0	193.206	-1.064	10	30		AAEERN
C=C[C@@H](O)C(=O)NCc1cnn(C)n1	854452204	583236662	/nfs/dbraw/zinc/23/66/62/583236662.db2.gz	QQXBACXZGPGGBY-SSDOTTSWSA-N	0	0	196.210	-1.022	10	30		AAEERN
C=C[C@H](O)C(=O)NCc1cnn(C)n1	854452207	583236956	/nfs/dbraw/zinc/23/69/56/583236956.db2.gz	QQXBACXZGPGGBY-ZETCQYMHSA-N	0	0	196.210	-1.022	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@H](C)O	854771537	583240304	/nfs/dbraw/zinc/24/03/04/583240304.db2.gz	DNWFTMKYIIUXOJ-WDSKDSINSA-N	0	0	157.169	-1.523	10	30		AAEERN
C#C[C@H](CO)NC(=O)CO	854771643	583240465	/nfs/dbraw/zinc/24/04/65/583240465.db2.gz	GJMNBZOJTULKGL-RXMQYKEDSA-N	0	0	143.142	-1.911	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@H](C)O	854771534	583240494	/nfs/dbraw/zinc/24/04/94/583240494.db2.gz	DNWFTMKYIIUXOJ-NTSWFWBYSA-N	0	0	157.169	-1.523	10	30		AAEERN
C#C[C@@H](CO)NC(=O)CO	854771644	583240538	/nfs/dbraw/zinc/24/05/38/583240538.db2.gz	GJMNBZOJTULKGL-YFKPBYRVSA-N	0	0	143.142	-1.911	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@@H](C)O	854771535	583240571	/nfs/dbraw/zinc/24/05/71/583240571.db2.gz	DNWFTMKYIIUXOJ-PHDIDXHHSA-N	0	0	157.169	-1.523	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@@H](C)O	854771536	583240583	/nfs/dbraw/zinc/24/05/83/583240583.db2.gz	DNWFTMKYIIUXOJ-RITPCOANSA-N	0	0	157.169	-1.523	10	30		AAEERN
C#C[C@@H](CO)NC(=O)C(=C)CO	854775715	583241005	/nfs/dbraw/zinc/24/10/05/583241005.db2.gz	RHFRFDVMSBVILJ-ZETCQYMHSA-N	0	0	169.180	-1.355	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@@H]1CC(=O)N1	854777757	583241027	/nfs/dbraw/zinc/24/10/27/583241027.db2.gz	JVZUCYXIZUDRLU-WDSKDSINSA-N	0	0	182.179	-2.015	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@@H]1COC(=O)N1	854775788	583241069	/nfs/dbraw/zinc/24/10/69/583241069.db2.gz	SNMKVDMNVBWTTF-RITPCOANSA-N	0	0	198.178	-1.795	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@@H](O)C1CC1	854776272	583241116	/nfs/dbraw/zinc/24/11/16/583241116.db2.gz	CUZSHCWCKMUQOG-SFYZADRCSA-N	0	0	183.207	-1.132	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@H]1CC(=O)N1	854777755	583241129	/nfs/dbraw/zinc/24/11/29/583241129.db2.gz	JVZUCYXIZUDRLU-PHDIDXHHSA-N	0	0	182.179	-2.015	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@H](O)C=C	854777170	583241171	/nfs/dbraw/zinc/24/11/71/583241171.db2.gz	XDJFSOXIFHZZGF-RNFRBKRXSA-N	0	0	169.180	-1.356	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@H](O)C=C	854777169	583241155	/nfs/dbraw/zinc/24/11/55/583241155.db2.gz	XDJFSOXIFHZZGF-NKWVEPMBSA-N	0	0	169.180	-1.356	10	30		AAEERN
C#C[C@H](CO)NC(=O)C(C)(C)C(N)=O	854774825	583241158	/nfs/dbraw/zinc/24/11/58/583241158.db2.gz	AJVDLCCHDYNJND-ZCFIWIBFSA-N	0	0	198.222	-1.392	10	30		AAEERN
C#C[C@H](CO)NC(=O)C(=C)CO	854775714	583241185	/nfs/dbraw/zinc/24/11/85/583241185.db2.gz	RHFRFDVMSBVILJ-SSDOTTSWSA-N	0	0	169.180	-1.355	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@H](C)CC(N)=O	854775263	583241187	/nfs/dbraw/zinc/24/11/87/583241187.db2.gz	HMGMOJICLAOQAM-RNFRBKRXSA-N	0	0	198.222	-1.392	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@@H](O)C=C	854777171	583241204	/nfs/dbraw/zinc/24/12/04/583241204.db2.gz	XDJFSOXIFHZZGF-RQJHMYQMSA-N	0	0	169.180	-1.356	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@H]1CC(=O)N1	854777754	583241215	/nfs/dbraw/zinc/24/12/15/583241215.db2.gz	JVZUCYXIZUDRLU-NTSWFWBYSA-N	0	0	182.179	-2.015	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@@H]1CC(=O)N1	854777756	583241217	/nfs/dbraw/zinc/24/12/17/583241217.db2.gz	JVZUCYXIZUDRLU-RITPCOANSA-N	0	0	182.179	-2.015	10	30		AAEERN
C#C[C@@H](CO)NC(=O)C(C)(C)C(N)=O	854774824	583241230	/nfs/dbraw/zinc/24/12/30/583241230.db2.gz	AJVDLCCHDYNJND-LURJTMIESA-N	0	0	198.222	-1.392	10	30		AAEERN
C#C[C@@H](CO)NC(=O)C=NOC	854777106	583241259	/nfs/dbraw/zinc/24/12/59/583241259.db2.gz	VZNBENUWFWHOFT-LURJTMIESA-N	0	0	170.168	-1.271	10	30		AAEERN
C#C[C@@H](CO)NC(=O)CC1OCCO1	854773470	583241261	/nfs/dbraw/zinc/24/12/61/583241261.db2.gz	JIPRZPXKYHNGPE-ZETCQYMHSA-N	0	0	199.206	-1.140	10	30		AAEERN
C#C[C@H](CO)NC(=O)CC1OCCO1	854773465	583241266	/nfs/dbraw/zinc/24/12/66/583241266.db2.gz	JIPRZPXKYHNGPE-SSDOTTSWSA-N	0	0	199.206	-1.140	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@H](O)C1CC1	854776270	583241269	/nfs/dbraw/zinc/24/12/69/583241269.db2.gz	CUZSHCWCKMUQOG-HTQZYQBOSA-N	0	0	183.207	-1.132	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@H](C)CC(N)=O	854775264	583241275	/nfs/dbraw/zinc/24/12/75/583241275.db2.gz	HMGMOJICLAOQAM-RQJHMYQMSA-N	0	0	198.222	-1.392	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@H]1COC(=O)N1	854775786	583241290	/nfs/dbraw/zinc/24/12/90/583241290.db2.gz	SNMKVDMNVBWTTF-NTSWFWBYSA-N	0	0	198.178	-1.795	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@@H](C)CC(N)=O	854775261	583241343	/nfs/dbraw/zinc/24/13/43/583241343.db2.gz	HMGMOJICLAOQAM-BQBZGAKWSA-N	0	0	198.222	-1.392	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@H]1COC(=O)N1	854775787	583241381	/nfs/dbraw/zinc/24/13/81/583241381.db2.gz	SNMKVDMNVBWTTF-PHDIDXHHSA-N	0	0	198.178	-1.795	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@@H]1COC(=O)N1	854775789	583241389	/nfs/dbraw/zinc/24/13/89/583241389.db2.gz	SNMKVDMNVBWTTF-WDSKDSINSA-N	0	0	198.178	-1.795	10	30		AAEERN
C#C[C@H](CO)NC(=O)CC(=O)NCC	854775033	583241413	/nfs/dbraw/zinc/24/14/13/583241413.db2.gz	ZMOMHYJTRHMLJS-SSDOTTSWSA-N	0	0	198.222	-1.377	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@@H](C)CC(N)=O	854775262	583241421	/nfs/dbraw/zinc/24/14/21/583241421.db2.gz	HMGMOJICLAOQAM-NKWVEPMBSA-N	0	0	198.222	-1.392	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@@H](O)C=C	854777168	583241459	/nfs/dbraw/zinc/24/14/59/583241459.db2.gz	XDJFSOXIFHZZGF-BQBZGAKWSA-N	0	0	169.180	-1.356	10	30		AAEERN
C#C[C@@H](CO)NC(=O)c1ncn(C)n1	854776669	583241500	/nfs/dbraw/zinc/24/15/00/583241500.db2.gz	LZORZISVCCTQAH-LURJTMIESA-N	0	0	194.194	-1.461	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@H](O)C1CC1	854776271	583241511	/nfs/dbraw/zinc/24/15/11/583241511.db2.gz	CUZSHCWCKMUQOG-JGVFFNPUSA-N	0	0	183.207	-1.132	10	30		AAEERN
C#C[C@H](CO)NC(=O)c1ncn(C)n1	854776670	583241519	/nfs/dbraw/zinc/24/15/19/583241519.db2.gz	LZORZISVCCTQAH-ZCFIWIBFSA-N	0	0	194.194	-1.461	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@@H](O)C1CC1	854776273	583241524	/nfs/dbraw/zinc/24/15/24/583241524.db2.gz	CUZSHCWCKMUQOG-YUMQZZPRSA-N	0	0	183.207	-1.132	10	30		AAEERN
C#C[C@@H](CO)NC(=O)CC(=O)NCC	854775034	583241548	/nfs/dbraw/zinc/24/15/48/583241548.db2.gz	ZMOMHYJTRHMLJS-ZETCQYMHSA-N	0	0	198.222	-1.377	10	30		AAEERN
C#C[C@H](CO)NC(=O)C=NOC	854777107	583241563	/nfs/dbraw/zinc/24/15/63/583241563.db2.gz	VZNBENUWFWHOFT-ZCFIWIBFSA-N	0	0	170.168	-1.271	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	854778400	583241859	/nfs/dbraw/zinc/24/18/59/583241859.db2.gz	VVGSXZJOTQZNAQ-RRKCRQDMSA-N	0	0	198.178	-1.238	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	854778399	583241880	/nfs/dbraw/zinc/24/18/80/583241880.db2.gz	VVGSXZJOTQZNAQ-FSDSQADBSA-N	0	0	198.178	-1.238	10	30		AAEERN
O=C1CN=C(NN=C2CCOC2)N1	863175115	583306040	/nfs/dbraw/zinc/30/60/40/583306040.db2.gz	SCENMKJTXZZPOE-UHFFFAOYSA-N	0	0	182.183	-1.162	10	30		AAEERN
C#C[C@@H]1COCCN1C(=O)CO	863946863	583314118	/nfs/dbraw/zinc/31/41/18/583314118.db2.gz	QAWOMANPPKKLQM-SSDOTTSWSA-N	0	0	169.180	-1.161	10	30		AAEERN
C#C[C@H]1COCCN1C(=O)CO	863946864	583314335	/nfs/dbraw/zinc/31/43/35/583314335.db2.gz	QAWOMANPPKKLQM-ZETCQYMHSA-N	0	0	169.180	-1.161	10	30		AAEERN
C#CCNC(=O)C1CS(=O)(=O)C1	864550338	583320417	/nfs/dbraw/zinc/32/04/17/583320417.db2.gz	HDUOUYXIZDHJID-UHFFFAOYSA-N	0	0	187.220	-1.220	10	30		AAEERN
CON=CC(=O)NC[C@@H](O)[C@@H](C)O	871137616	583350677	/nfs/dbraw/zinc/35/06/77/583350677.db2.gz	IEOIPHFWWRKFGM-PHDIDXHHSA-N	0	0	190.199	-1.524	10	30		AAEERN
C=C[C@H](O)C(=O)NC[C@@H](O)[C@@H](C)O	871138964	583350681	/nfs/dbraw/zinc/35/06/81/583350681.db2.gz	PMNAINWHZHDSRH-DSYKOEDSSA-N	0	0	189.211	-1.609	10	30		AAEERN
C=C[C@H](O)C(=O)NC[C@H](O)[C@@H](C)O	871138966	583350733	/nfs/dbraw/zinc/35/07/33/583350733.db2.gz	PMNAINWHZHDSRH-VQVTYTSYSA-N	0	0	189.211	-1.609	10	30		AAEERN
C=C[C@H](O)C(=O)NC[C@H](O)[C@H](C)O	871138763	583351058	/nfs/dbraw/zinc/35/10/58/583351058.db2.gz	PMNAINWHZHDSRH-ACZMJKKPSA-N	0	0	189.211	-1.609	10	30		AAEERN
C=C[C@H](O)C(=O)NC[C@@H](O)[C@H](C)O	871138965	583351122	/nfs/dbraw/zinc/35/11/22/583351122.db2.gz	PMNAINWHZHDSRH-LYFYHCNISA-N	0	0	189.211	-1.609	10	30		AAEERN
CON=CC(=O)NC[C@H](O)[C@H](C)O	871137618	583351139	/nfs/dbraw/zinc/35/11/39/583351139.db2.gz	IEOIPHFWWRKFGM-WDSKDSINSA-N	0	0	190.199	-1.524	10	30		AAEERN
CON=CC(=O)NC[C@@H](O)[C@H](C)O	871137615	583351152	/nfs/dbraw/zinc/35/11/52/583351152.db2.gz	IEOIPHFWWRKFGM-NTSWFWBYSA-N	0	0	190.199	-1.524	10	30		AAEERN
CON=CC(=O)NC[C@H](O)[C@@H](C)O	871137617	583351257	/nfs/dbraw/zinc/35/12/57/583351257.db2.gz	IEOIPHFWWRKFGM-RITPCOANSA-N	0	0	190.199	-1.524	10	30		AAEERN
CC#CCNC(=O)c1nnn(C)n1	879332598	583418343	/nfs/dbraw/zinc/41/83/43/583418343.db2.gz	XQNXXPQLYRRLKK-UHFFFAOYSA-N	0	0	179.183	-1.037	10	30		AAEERN
C#CCN(C)CCS(N)(=O)=O	880080706	583425598	/nfs/dbraw/zinc/42/55/98/583425598.db2.gz	BFSVEUNFWJWJQB-UHFFFAOYSA-N	0	0	176.241	-1.160	10	30		AAEERN
C#CCN1CC(=O)NCC12COC2	880161105	583426312	/nfs/dbraw/zinc/42/63/12/583426312.db2.gz	DSAKHLAEOPTDEU-UHFFFAOYSA-N	0	0	180.207	-1.180	10	30		AAEERN
C#CCNC(=O)CN1CC=C[C@H]1CO	880482574	583434170	/nfs/dbraw/zinc/43/41/70/583434170.db2.gz	NKQZQLSMEMGKGG-VIFPVBQESA-N	0	0	194.234	-1.032	10	30		AAEERN
C#CCNC(=O)CN1CC=C[C@@H]1CO	880482573	583434637	/nfs/dbraw/zinc/43/46/37/583434637.db2.gz	NKQZQLSMEMGKGG-SECBINFHSA-N	0	0	194.234	-1.032	10	30		AAEERN
C#CC1(F)CN(C(=O)CNC(N)=O)C1	881946656	583448253	/nfs/dbraw/zinc/44/82/53/583448253.db2.gz	SAXCJTIIFKLPDX-UHFFFAOYSA-N	0	0	199.185	-1.162	10	30		AAEERN
C#CCOCn1nnn(C)c1=O	882233166	583450523	/nfs/dbraw/zinc/45/05/23/583450523.db2.gz	YJBHJRGWDKALRA-UHFFFAOYSA-N	0	0	168.156	-1.416	10	30		AAEERN
C#C[C@H](CO)NC(=O)c1ncnn1C	883128326	583461430	/nfs/dbraw/zinc/46/14/30/583461430.db2.gz	BRNJORVUNAZCPZ-ZCFIWIBFSA-N	0	0	194.194	-1.461	10	30		AAEERN
C#CC1(F)CN(C(=O)C(=O)NC)C1	883147178	583461610	/nfs/dbraw/zinc/46/16/10/583461610.db2.gz	NBEVIRRATOVYGH-UHFFFAOYSA-N	0	0	184.170	-1.084	10	30		AAEERN
C#C[C@@H](CO)NC(=O)c1ncnn1C	883128325	583461721	/nfs/dbraw/zinc/46/17/21/583461721.db2.gz	BRNJORVUNAZCPZ-LURJTMIESA-N	0	0	194.194	-1.461	10	30		AAEERN
C#CC1(F)CN(S(N)(=O)=O)C1	883147811	583462060	/nfs/dbraw/zinc/46/20/60/583462060.db2.gz	JPZACPSPNDZQMK-UHFFFAOYSA-N	0	0	178.188	-1.153	10	30		AAEERN
C=C[C@@H](O)C(=O)OCCn1cnnn1	884521634	583479143	/nfs/dbraw/zinc/47/91/43/583479143.db2.gz	CAGZENONHGDSSG-ZCFIWIBFSA-N	0	0	198.182	-1.237	10	30		AAEERN
C=C[C@H](O)C(=O)OCCn1cnnn1	884521633	583479325	/nfs/dbraw/zinc/47/93/25/583479325.db2.gz	CAGZENONHGDSSG-LURJTMIESA-N	0	0	198.182	-1.237	10	30		AAEERN
CCNC(N[C@H](C)c1nnn[n-]1)=[NH+]N	165209097	1443525077	/nfs/dbraw/zinc/52/50/77/1443525077.db2.gz	GKZXDIWEHUDMIC-SCSAIBSYSA-N	0	0	198.234	-1.311	10	30		AAEERN
CN(Cc1nn[n-]n1)C(=O)C#CC[NH3+]	717426353	1443892563	/nfs/dbraw/zinc/89/25/63/1443892563.db2.gz	HKFBSHKVUZSQOH-UHFFFAOYSA-N	0	0	194.198	-1.880	10	30		AAEERN
CC#CCNC(=O)CNC(N)=O	306275303	491047822	/nfs/dbraw/zinc/04/78/22/491047822.db2.gz	CREPGXFKLPZMPV-UHFFFAOYSA-N	0	0	169.184	-1.206	10	30		AAEERN
C=CCOCCNS(N)(=O)=O	307870023	491070881	/nfs/dbraw/zinc/07/08/81/491070881.db2.gz	IPAUQEUVWRYTJE-UHFFFAOYSA-N	0	0	180.229	-1.018	10	30		AAEERN
C=CCS(=O)(=O)N(C)CC(N)=O	307983226	491074683	/nfs/dbraw/zinc/07/46/83/491074683.db2.gz	QBHXJOZNTHEZBG-UHFFFAOYSA-N	0	0	192.240	-1.081	10	30		AAEERN
C=CC[C@@H](CO)NS(=O)(=O)NC	308174160	491082666	/nfs/dbraw/zinc/08/26/66/491082666.db2.gz	YGSFTNUPUBXRTE-LURJTMIESA-N	0	0	194.256	-1.023	10	30		AAEERN
C=CC[C@H](CO)NS(=O)(=O)NC	308174163	491082768	/nfs/dbraw/zinc/08/27/68/491082768.db2.gz	YGSFTNUPUBXRTE-ZCFIWIBFSA-N	0	0	194.256	-1.023	10	30		AAEERN
Cn1[n-]nnc1=[NH+]CC#CCO	717447742	1446195331	/nfs/dbraw/zinc/19/53/31/1446195331.db2.gz	SFMSPKMBOBBVGU-UHFFFAOYSA-N	0	0	167.172	-1.960	10	30		AAEERN
C#CCN(C)C(=O)C1(O)COC1	1633931970	1188746859	/nfs/dbraw/zinc/74/68/59/1188746859.db2.gz	ZGRQAEVAHMDEJV-UHFFFAOYSA-N	0	0	169.180	-1.161	10	30		AAEERN
NC(=O)CONC(=O)C#CC1CC1	1632925748	1188746885	/nfs/dbraw/zinc/74/68/85/1188746885.db2.gz	MRCUBWJDDKLQPU-UHFFFAOYSA-N	0	0	182.179	-1.067	10	30		AAEERN
C=C(CO)C(=O)N[C@@H]1CNC(=O)C1	1633280305	1188747038	/nfs/dbraw/zinc/74/70/38/1188747038.db2.gz	LZKVZFNXTYQGHD-LURJTMIESA-N	0	0	184.195	-1.460	10	30		AAEERN
C=C(CO)C(=O)N[C@H]1CNC(=O)C1	1633280306	1188747175	/nfs/dbraw/zinc/74/71/75/1188747175.db2.gz	LZKVZFNXTYQGHD-ZCFIWIBFSA-N	0	0	184.195	-1.460	10	30		AAEERN
CON=CC(=O)NC(C)(CO)CO	1633863725	1188747582	/nfs/dbraw/zinc/74/75/82/1188747582.db2.gz	DGNAVKIQOJHNMO-UHFFFAOYSA-N	0	0	190.199	-1.522	10	30		AAEERN
NC(=O)[C@H](CO)NC(=O)C#CC1CC1	1640487431	1188748524	/nfs/dbraw/zinc/74/85/24/1188748524.db2.gz	FJBIZPAJGNDNMG-ZETCQYMHSA-N	0	0	196.206	-1.638	10	30		AAEERN
CC#CC(=O)NCCNC(N)=O	306506811	1188799014	/nfs/dbraw/zinc/79/90/14/1188799014.db2.gz	HDDCVKVLVRAFMR-UHFFFAOYSA-N	0	0	169.184	-1.206	10	30		AAEERN
C#CCNC(=O)COCCO	307908336	1188809782	/nfs/dbraw/zinc/80/97/82/1188809782.db2.gz	UEYHNVLRWBNFEP-UHFFFAOYSA-N	0	0	157.169	-1.255	10	30		AAEERN
N#CCC(=O)NC(C(N)=O)C(N)=O	308156392	1188810890	/nfs/dbraw/zinc/81/08/90/1188810890.db2.gz	AZFJBMGWHINNSY-UHFFFAOYSA-N	0	0	184.155	-2.645	10	30		AAEERN
C=C[C@H](CO)NC(=O)CC(N)=O	379337700	1188815882	/nfs/dbraw/zinc/81/58/82/1188815882.db2.gz	YYBULCZTTSTDJF-RXMQYKEDSA-N	0	0	172.184	-1.475	10	30		AAEERN
CN(CC#N)C(=O)COCCO	379333217	1188816636	/nfs/dbraw/zinc/81/66/36/1188816636.db2.gz	JRADVBNRMHZIFH-UHFFFAOYSA-N	0	0	172.184	-1.023	10	30		AAEERN
C#CCNC(=O)[C@H](CO)NC(N)=O	379356477	1188817056	/nfs/dbraw/zinc/81/70/56/1188817056.db2.gz	OEPLVEPEYVPVKS-YFKPBYRVSA-N	0	0	185.183	-2.235	10	30		AAEERN
C#CCNC(=O)[C@@H](CO)NC(N)=O	379356476	1188817133	/nfs/dbraw/zinc/81/71/33/1188817133.db2.gz	OEPLVEPEYVPVKS-RXMQYKEDSA-N	0	0	185.183	-2.235	10	30		AAEERN
C=C(CO)C(=O)N[C@@]1(C)CCNC1=O	1119992530	1188828240	/nfs/dbraw/zinc/82/82/40/1188828240.db2.gz	MOEZJLSNQQJRFM-VIFPVBQESA-N	0	0	198.222	-1.070	10	30		AAEERN
C=C(CO)C(=O)N[C@]1(C)CCNC1=O	1119992529	1188828291	/nfs/dbraw/zinc/82/82/91/1188828291.db2.gz	MOEZJLSNQQJRFM-SECBINFHSA-N	0	0	198.222	-1.070	10	30		AAEERN
COCC#CC(=O)N=c1nc[nH]n1C	1187122775	1188830914	/nfs/dbraw/zinc/83/09/14/1188830914.db2.gz	ZTXDVCTXVPWCQH-UHFFFAOYSA-N	0	0	194.194	-1.175	10	30		AAEERN
C#CC[NH2+]C1(CNC(=O)C(N)=O)CC1	1323529580	1188835412	/nfs/dbraw/zinc/83/54/12/1188835412.db2.gz	BBWHYUBBGZNECF-UHFFFAOYSA-N	0	0	195.222	-1.657	10	30		AAEERN
N#CCNC1(CNC(=O)C(N)=O)CC1	1323530052	1188835490	/nfs/dbraw/zinc/83/54/90/1188835490.db2.gz	IROFRIVMWBUDMD-UHFFFAOYSA-N	0	0	196.210	-1.766	10	30		AAEERN
Cc1nonc1C(=O)N[C@@H](C#N)CO	1330849665	1188836421	/nfs/dbraw/zinc/83/64/21/1188836421.db2.gz	XRWOFEHMJQFJEG-YFKPBYRVSA-N	0	0	196.166	-1.008	10	30		AAEERN
Cc1nonc1C(=O)N[C@H](C#N)CO	1330849664	1188836480	/nfs/dbraw/zinc/83/64/80/1188836480.db2.gz	XRWOFEHMJQFJEG-RXMQYKEDSA-N	0	0	196.166	-1.008	10	30		AAEERN
C#CC(=O)N1CC[C@@](O)(C(=O)OC)C1	1335599741	1188838592	/nfs/dbraw/zinc/83/85/92/1188838592.db2.gz	HKEJHPCESZFHMB-VIFPVBQESA-N	0	0	197.190	-1.244	10	30		AAEERN
C#CC(=O)N1CC[C@](O)(C(=O)OC)C1	1335599738	1188838815	/nfs/dbraw/zinc/83/88/15/1188838815.db2.gz	HKEJHPCESZFHMB-SECBINFHSA-N	0	0	197.190	-1.244	10	30		AAEERN
C=C(CO)C(=O)Nc1nn[nH]n1	1586747068	1188846853	/nfs/dbraw/zinc/84/68/53/1188846853.db2.gz	YIVIUHAZZRWKLH-UHFFFAOYSA-N	0	0	169.144	-1.313	10	30		AAEERN
C=C(CO)C(=O)NCCO	1586981027	1188847447	/nfs/dbraw/zinc/84/74/47/1188847447.db2.gz	BITBQHUDIRYLGX-UHFFFAOYSA-N	0	0	145.158	-1.357	10	30		AAEERN
C[C@H](NC(N)=[NH+]N)c1nnn[n-]1	82955678	1446718073	/nfs/dbraw/zinc/71/80/73/1446718073.db2.gz	UVRLYBHANGPHIB-REOHCLBHSA-N	0	0	170.180	-1.961	10	30		AAEERN
C=CC[NH2+]CC(=O)Nc1nnn[n-]1	709776423	1449065342	/nfs/dbraw/zinc/06/53/42/1449065342.db2.gz	LQLMEBZCLWEWIX-UHFFFAOYSA-N	0	0	182.187	-1.086	10	30		AAEERN
C#CCNC(=O)CN1CCOCC1=O	161638659	697667137	/nfs/dbraw/zinc/66/71/37/697667137.db2.gz	RNDFSHMTCTVZFG-UHFFFAOYSA-N	0	0	196.206	-1.405	10	30		AAEERN
C#CCN(CC#C)C[C@H](O)CO	223756411	697687426	/nfs/dbraw/zinc/68/74/26/697687426.db2.gz	UTAVDGVQESBIHP-VIFPVBQESA-N	0	0	167.208	-1.092	10	30		AAEERN
C#CCN(CC#C)C[C@@H](O)CO	223756459	697687470	/nfs/dbraw/zinc/68/74/70/697687470.db2.gz	UTAVDGVQESBIHP-SECBINFHSA-N	0	0	167.208	-1.092	10	30		AAEERN
C#CC[C@H]([NH3+])C(=O)Nc1nn[n-]n1	218431067	1449972256	/nfs/dbraw/zinc/97/22/56/1449972256.db2.gz	LGCPAJGKHLNFJB-BYPYZUCNSA-N	0	0	180.171	-1.511	10	30		AAEERN
C[C@H]1COC(=O)C1=NNCC(N)=O	379359249	697840898	/nfs/dbraw/zinc/84/08/98/697840898.db2.gz	XUIWQOIIHAIHKW-BYPYZUCNSA-N	0	0	185.183	-1.390	10	30		AAEERN
C[C@@H]1COC(=O)C1=NNCC(N)=O	379359250	697840925	/nfs/dbraw/zinc/84/09/25/697840925.db2.gz	XUIWQOIIHAIHKW-SCSAIBSYSA-N	0	0	185.183	-1.390	10	30		AAEERN
C=C[C@H](O)C(=O)O[C@@H]1CCNC1=O	388251232	697947303	/nfs/dbraw/zinc/94/73/03/697947303.db2.gz	WSFDNGKLUQZFEZ-NTSWFWBYSA-N	0	0	185.179	-1.035	10	30		AAEERN
C=C[C@@H](O)C(=O)O[C@@H]1CCNC1=O	388251233	697947338	/nfs/dbraw/zinc/94/73/38/697947338.db2.gz	WSFDNGKLUQZFEZ-PHDIDXHHSA-N	0	0	185.179	-1.035	10	30		AAEERN
C=C[C@H](O)C(=O)O[C@H]1CCNC1=O	388251235	697947359	/nfs/dbraw/zinc/94/73/59/697947359.db2.gz	WSFDNGKLUQZFEZ-WDSKDSINSA-N	0	0	185.179	-1.035	10	30		AAEERN
C=C[C@@H](O)C(=O)O[C@H]1CCNC1=O	388251234	697947409	/nfs/dbraw/zinc/94/74/09/697947409.db2.gz	WSFDNGKLUQZFEZ-RITPCOANSA-N	0	0	185.179	-1.035	10	30		AAEERN
C#CCCNC(=S)NCC(N)=O	388460043	697967229	/nfs/dbraw/zinc/96/72/29/697967229.db2.gz	FVCLWDZDTOIIBA-UHFFFAOYSA-N	0	0	185.252	-1.041	10	30		AAEERN
NC(=O)CNN=Cc1cc[nH]n1	388525908	697972833	/nfs/dbraw/zinc/97/28/33/697972833.db2.gz	ZTLAHUJCCAFWRD-UHFFFAOYSA-N	0	0	167.172	-1.182	10	30		AAEERN
C#CC(=O)NC[C@H]1CN2CCN1CC2	606266251	698049039	/nfs/dbraw/zinc/04/90/39/698049039.db2.gz	DZHWCSHKRHTYTQ-VIFPVBQESA-N	0	0	193.250	-1.264	10	30		AAEERN
C#CC(=O)NC[C@@H]1CN2CCN1CC2	606266248	698049329	/nfs/dbraw/zinc/04/93/29/698049329.db2.gz	DZHWCSHKRHTYTQ-SECBINFHSA-N	0	0	193.250	-1.264	10	30		AAEERN
CC#CC(=O)NC[C@H](O)[C@H](C)O	717365147	698061745	/nfs/dbraw/zinc/06/17/45/698061745.db2.gz	LPCZQLWUNATYMX-BQBZGAKWSA-N	0	0	171.196	-1.132	10	30		AAEERN
CC#CC(=O)NC[C@@H](O)[C@H](C)O	717365149	698061772	/nfs/dbraw/zinc/06/17/72/698061772.db2.gz	LPCZQLWUNATYMX-NKWVEPMBSA-N	0	0	171.196	-1.132	10	30		AAEERN
CC#CC(=O)NC[C@@H](O)[C@@H](C)O	717365151	698061944	/nfs/dbraw/zinc/06/19/44/698061944.db2.gz	LPCZQLWUNATYMX-RNFRBKRXSA-N	0	0	171.196	-1.132	10	30		AAEERN
CC#CC(=O)NC[C@H](O)[C@@H](C)O	717365153	698062014	/nfs/dbraw/zinc/06/20/14/698062014.db2.gz	LPCZQLWUNATYMX-RQJHMYQMSA-N	0	0	171.196	-1.132	10	30		AAEERN
C#C[C@H](CO)NC(=O)COC	718133174	698065616	/nfs/dbraw/zinc/06/56/16/698065616.db2.gz	FXOJIJMUEXETSP-ZCFIWIBFSA-N	0	0	157.169	-1.257	10	30		AAEERN
C#C[C@@H](CO)NC(=O)COC	718133172	698065631	/nfs/dbraw/zinc/06/56/31/698065631.db2.gz	FXOJIJMUEXETSP-LURJTMIESA-N	0	0	157.169	-1.257	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@@H]1[C@H]2COC[C@H]21	718139206	698066674	/nfs/dbraw/zinc/06/66/74/698066674.db2.gz	LBNMMVXFDQBKRX-RBXMUDONSA-N	0	0	195.218	-1.011	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@@H]1[C@H]2COC[C@H]21	718139204	698066862	/nfs/dbraw/zinc/06/68/62/698066862.db2.gz	LBNMMVXFDQBKRX-HXFLIBJXSA-N	0	0	195.218	-1.011	10	30		AAEERN
O=C1N=C(N=NC2CCOC2)NC1=O	765595550	698090037	/nfs/dbraw/zinc/09/00/37/698090037.db2.gz	NFTQFKZBWJJXHS-UHFFFAOYSA-N	0	0	196.166	-1.635	10	30		AAEERN
C#CC(=O)N1CC(=O)N(C)C1	897579111	698164307	/nfs/dbraw/zinc/16/43/07/698164307.db2.gz	OMSBSIGGGAQPNN-UHFFFAOYSA-N	0	0	152.153	-1.122	10	30		AAEERN
C#CC1(O)CN(C[C@H](O)CC#N)C1	934447486	698186059	/nfs/dbraw/zinc/18/60/59/698186059.db2.gz	CVIJPUZHCDTDQX-MRVPVSSYSA-N	0	0	180.207	-1.059	10	30		AAEERN
C#CC1(O)CN(CCn2cnnn2)C1	934453413	698186363	/nfs/dbraw/zinc/18/63/63/698186363.db2.gz	LZKVPQKAWDRDBT-UHFFFAOYSA-N	0	0	193.210	-1.647	10	30		AAEERN
O=C[C@H](O)[C@H](O)[C@@H](O)[C@H](S)CO	28630759	343092331	/nfs/dbraw/zinc/09/23/31/343092331.db2.gz	IJJLRUSZMLMXCN-FSIIMWSLSA-N	0	0	196.224	-2.441	10	30		AAEERN
CN(CC#N)CC(N)=O	37253355	343164450	/nfs/dbraw/zinc/16/44/50/343164450.db2.gz	GOZOUOWELOWASE-UHFFFAOYSA-N	0	0	127.147	-1.073	10	30		AAEERN
CNC(=O)C(=O)NCC#N	37242522	343163823	/nfs/dbraw/zinc/16/38/23/343163823.db2.gz	GYTCEUIDJTUPLB-UHFFFAOYSA-N	0	0	141.130	-1.628	10	30		AAEERN
C=CCO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O	38350607	343187795	/nfs/dbraw/zinc/18/77/95/343187795.db2.gz	SQPCRAFFYUVIQE-CWKFCGSDSA-N	0	0	190.195	-1.372	10	30		AAEERN
OC[C@@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@H]1O	44171044	343261440	/nfs/dbraw/zinc/26/14/40/343261440.db2.gz	JUSMHIGDXPKSID-XKTQNOIPSA-N	0	0	196.224	-2.284	10	30		AAEERN
NC(=O)[C@H]1CCCN1/C(N)=N/O	52833369	343309292	/nfs/dbraw/zinc/30/92/92/343309292.db2.gz	NOYALOFPHBKNNK-SCSAIBSYSA-N	0	0	172.188	-1.360	10	30		AAEERN
N/C(=N/O)N1CCS(=O)(=O)CC1	52833792	343309559	/nfs/dbraw/zinc/30/95/59/343309559.db2.gz	HGORUPMXZUXRTC-UHFFFAOYSA-N	0	0	193.228	-1.579	10	30		AAEERN
NC(=O)CCN/C(N)=N/O	52833739	343309581	/nfs/dbraw/zinc/30/95/81/343309581.db2.gz	SZNVYDOISWYCLX-UHFFFAOYSA-N	0	0	146.150	-1.845	10	30		AAEERN
N/C(=N\O)NC[C@@H]1COCCO1	52833996	343310405	/nfs/dbraw/zinc/31/04/05/343310405.db2.gz	GNXXIWGOCCHMGI-RXMQYKEDSA-N	0	0	175.188	-1.305	10	30		AAEERN
Cn1cnc(/C(N)=N/O)n1	61843702	343365388	/nfs/dbraw/zinc/36/53/88/343365388.db2.gz	NWZDIEWVXZMFGV-UHFFFAOYSA-N	0	0	141.134	-1.090	10	30		AAEERN
Cn1ccn(C[C@H]2CO2)c(=O)c1=O	61796982	343363587	/nfs/dbraw/zinc/36/35/87/343363587.db2.gz	XWUDDZOIEPYIJF-LURJTMIESA-N	0	0	182.179	-1.054	10	30		AAEERN
Cn1nnnc1-n1cnc(C#N)n1	62939721	343386632	/nfs/dbraw/zinc/38/66/32/343386632.db2.gz	WGEIQSAGPHVAPB-UHFFFAOYSA-N	0	0	176.143	-1.338	10	30		AAEERN
N#CCN1CCN(CC(N)=O)CC1	70130982	343474499	/nfs/dbraw/zinc/47/44/99/343474499.db2.gz	PXOKHSGXRFSNFM-UHFFFAOYSA-N	0	0	182.227	-1.387	10	30		AAEERN
N/C(=N\O)NC[C@H]1CCC(=O)N1	70681532	343524314	/nfs/dbraw/zinc/52/43/14/343524314.db2.gz	KEIVUFIMJIUAHL-SCSAIBSYSA-N	0	0	172.188	-1.442	10	30		AAEERN
C#CC[C@H](N)c1nnc(N)n1N	128142773	343825756	/nfs/dbraw/zinc/82/57/56/343825756.db2.gz	FGXDFKOQUVJSGQ-BYPYZUCNSA-N	0	0	166.188	-1.403	10	30		AAEERN
NC(=O)[C@@H]1COCCN1/C(N)=N/O	129980825	343859492	/nfs/dbraw/zinc/85/94/92/343859492.db2.gz	OSNFDZSSZXPPHZ-BYPYZUCNSA-N	0	0	188.187	-2.124	10	30		AAEERN
C#CC(=O)NCCO	35608832	166011051	/nfs/dbraw/zinc/01/10/51/166011051.db2.gz	QVIGWJUGOLFOCX-UHFFFAOYSA-N	0	0	113.116	-1.272	10	30		AAEERN
C#CC(=O)NC[C@@H]([NH3+])C(=O)[O-]	217357033	166011683	/nfs/dbraw/zinc/01/16/83/166011683.db2.gz	ZKDRKJJXALIWAM-SCSAIBSYSA-N	0	0	156.141	-1.852	10	30		AAEERN
C#CC(=O)N1CCN(C(=O)C#C)CC1	39115441	166011836	/nfs/dbraw/zinc/01/18/36/166011836.db2.gz	UCPDFVYVHUJGEX-UHFFFAOYSA-N	0	0	190.202	-1.076	10	30		AAEERN
C#CC(=O)N(CCO)CCO	40751324	166012704	/nfs/dbraw/zinc/01/27/04/166012704.db2.gz	BQCNAJWTKODVKX-UHFFFAOYSA-N	0	0	157.169	-1.567	10	30		AAEERN
C#CC(=O)NC[C@H]([NH3+])C(=O)[O-]	39057914	166012818	/nfs/dbraw/zinc/01/28/18/166012818.db2.gz	ZKDRKJJXALIWAM-BYPYZUCNSA-N	0	0	156.141	-1.852	10	30		AAEERN
C#CCN1CC(=O)N(CO)C1=O	36437983	166019399	/nfs/dbraw/zinc/01/93/99/166019399.db2.gz	PAMSSNKQWFKNCG-UHFFFAOYSA-N	0	0	168.152	-1.166	10	30		AAEERN
C#CCN1CC(=O)NC(=O)C1	39080365	166019767	/nfs/dbraw/zinc/01/97/67/166019767.db2.gz	KLTVVKGQJCSOKM-UHFFFAOYSA-N	0	0	152.153	-1.422	10	30		AAEERN
C#CCN1CC(=O)N(CO)C(=O)C1	39114322	166019968	/nfs/dbraw/zinc/01/99/68/166019968.db2.gz	DYJCDVAJSOCMOM-UHFFFAOYSA-N	0	0	182.179	-1.760	10	30		AAEERN
C#CCNC(=O)C(=O)NCC#N	37243658	166020835	/nfs/dbraw/zinc/02/08/35/166020835.db2.gz	AGECYBUAOICRMZ-UHFFFAOYSA-N	0	0	165.152	-1.624	10	30		AAEERN
C#CCNC(=O)c1c[nH]c(=O)[nH]c1=O	41634865	166021685	/nfs/dbraw/zinc/02/16/85/166021685.db2.gz	ALFUEWZMHBKLOB-UHFFFAOYSA-N	0	0	193.162	-1.574	10	30		AAEERN
C#CCNC(=O)c1cc(=O)[nH]c(=O)[nH]1	41634843	166021968	/nfs/dbraw/zinc/02/19/68/166021968.db2.gz	HVEPAQFQPKPPKV-UHFFFAOYSA-N	0	0	193.162	-1.162	10	30		AAEERN
C#CCNC(=O)c1nc(N)n[nH]1	55164458	166022446	/nfs/dbraw/zinc/02/24/46/166022446.db2.gz	KDRAARSXFMYECA-UHFFFAOYSA-N	0	0	165.156	-1.250	10	30		AAEERN
C#CCNS(=O)(=O)CC(=O)OC	42534090	166025090	/nfs/dbraw/zinc/02/50/90/166025090.db2.gz	FWUJYMGLBGEGAU-UHFFFAOYSA-N	0	0	191.208	-1.288	10	30		AAEERN
C#CCN[C@@H]1CC(=O)N(C)C1=O	36850738	166025973	/nfs/dbraw/zinc/02/59/73/166025973.db2.gz	XSJBOTIAWCVAJK-ZCFIWIBFSA-N	0	0	166.180	-1.034	10	30		AAEERN
C#CCN[C@@H]1CC(=O)NC1=O	102669592	166026147	/nfs/dbraw/zinc/02/61/47/166026147.db2.gz	GMRQQMKNGIRDSP-RXMQYKEDSA-N	0	0	152.153	-1.376	10	30		AAEERN
C#CCN[C@@H]1CS(=O)(=O)C[C@@H]1O	37487580	166026583	/nfs/dbraw/zinc/02/65/83/166026583.db2.gz	SNJVKENPYDRUAO-RQJHMYQMSA-N	0	0	189.236	-1.633	10	30		AAEERN
C#CCN[C@H]1CC(=O)N(C)C1=O	102664875	166026615	/nfs/dbraw/zinc/02/66/15/166026615.db2.gz	XSJBOTIAWCVAJK-LURJTMIESA-N	0	0	166.180	-1.034	10	30		AAEERN
C#CCN[C@H]1CS(=O)(=O)C[C@H]1O	37487583	166026693	/nfs/dbraw/zinc/02/66/93/166026693.db2.gz	SNJVKENPYDRUAO-NKWVEPMBSA-N	0	0	189.236	-1.633	10	30		AAEERN
C#CCN[C@H]1CS(=O)(=O)C[C@@H]1O	37487581	166026784	/nfs/dbraw/zinc/02/67/84/166026784.db2.gz	SNJVKENPYDRUAO-BQBZGAKWSA-N	0	0	189.236	-1.633	10	30		AAEERN
C#CCN[C@H]1CC(=O)NC1=O	36853578	166027008	/nfs/dbraw/zinc/02/70/08/166027008.db2.gz	GMRQQMKNGIRDSP-YFKPBYRVSA-N	0	0	152.153	-1.376	10	30		AAEERN
C#CCNc1c(N)n(C)c(=O)[nH]c1=O	48484589	166027357	/nfs/dbraw/zinc/02/73/57/166027357.db2.gz	AZRYSVUCBWZZEI-UHFFFAOYSA-N	0	0	194.194	-1.299	10	30		AAEERN
C#CCNc1nn(C)c(=O)n(C)c1=O	48322068	166028366	/nfs/dbraw/zinc/02/83/66/166028366.db2.gz	RINANYVNAMVLKY-UHFFFAOYSA-N	0	0	194.194	-1.476	10	30		AAEERN
C#CCS(=O)(=O)CC(=O)NC	75492817	166028983	/nfs/dbraw/zinc/02/89/83/166028983.db2.gz	GTARCEVBJVUTBM-UHFFFAOYSA-N	0	0	175.209	-1.220	10	30		AAEERN
C#CCS(=O)(=O)CC(N)=O	75492365	166029875	/nfs/dbraw/zinc/02/98/75/166029875.db2.gz	YOHLHFGBJXXWGB-UHFFFAOYSA-N	0	0	161.182	-1.480	10	30		AAEERN
C#CCS(=O)(=O)C[C@H](O)CO	75492778	166030063	/nfs/dbraw/zinc/03/00/63/166030063.db2.gz	VHTBMGZMLZUYRX-ZCFIWIBFSA-N	0	0	178.209	-1.612	10	30		AAEERN
C#CCS(=O)(=O)C[C@@H](O)CO	75492780	166030794	/nfs/dbraw/zinc/03/07/94/166030794.db2.gz	VHTBMGZMLZUYRX-LURJTMIESA-N	0	0	178.209	-1.612	10	30		AAEERN
C#CC[C@@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-]	29416817	166031395	/nfs/dbraw/zinc/03/13/95/166031395.db2.gz	XAJDRUDXNXZVCE-NTSWFWBYSA-N	0	0	184.195	-1.074	10	30		AAEERN
C#CC[C@@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]	29415111	166032374	/nfs/dbraw/zinc/03/23/74/166032374.db2.gz	BRVZEPQUDVDTNC-NTSWFWBYSA-N	0	0	184.195	-1.074	10	30		AAEERN
C#CC[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)[O-]	29416814	166033631	/nfs/dbraw/zinc/03/36/31/166033631.db2.gz	XAJDRUDXNXZVCE-WDSKDSINSA-N	0	0	184.195	-1.074	10	30		AAEERN
C#CC[C@H](NC(=O)[C@H](C)[NH3+])C(=O)[O-]	29415108	166033914	/nfs/dbraw/zinc/03/39/14/166033914.db2.gz	BRVZEPQUDVDTNC-WDSKDSINSA-N	0	0	184.195	-1.074	10	30		AAEERN
C#CCn1c(=O)cc(N)[nH]c1=O	36437826	166034633	/nfs/dbraw/zinc/03/46/33/166034633.db2.gz	LEKYEGDJZFFILY-UHFFFAOYSA-N	0	0	165.152	-1.248	10	30		AAEERN
C#C[C@H](O)[C@H]([NH3+])C(=O)[O-]	13354058	166039497	/nfs/dbraw/zinc/03/94/97/166039497.db2.gz	RBWXRFBKVDBXEG-IMJSIDKUSA-N	0	0	129.115	-1.608	10	30		AAEERN
CN=C(NC#N)NCCO	39382048	166070630	/nfs/dbraw/zinc/07/06/30/166070630.db2.gz	IWDXEQQPYYDWDM-UHFFFAOYSA-N	0	0	142.162	-1.375	10	30		AAEERN
C/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO	227621433	166071417	/nfs/dbraw/zinc/07/14/17/166071417.db2.gz	RKMBAGSNCOGHAE-SPLGLFCBSA-N	0	0	193.199	-2.877	10	30		AAEERN
C/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO	250664583	166071750	/nfs/dbraw/zinc/07/17/50/166071750.db2.gz	RKMBAGSNCOGHAE-PWORLXSPSA-N	0	0	193.199	-2.877	10	30		AAEERN
C/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO	250664587	166072002	/nfs/dbraw/zinc/07/20/02/166072002.db2.gz	RKMBAGSNCOGHAE-RKGCUAFNSA-N	0	0	193.199	-2.877	10	30		AAEERN
C=C(C(=O)OC)[C@H](O)[C@H](O)CO	64549398	166111303	/nfs/dbraw/zinc/11/13/03/166111303.db2.gz	BHGPMGSIQRONGY-RITPCOANSA-N	0	0	176.168	-1.570	10	30		AAEERN
C=C(C(=O)OC)[C@H](O)[C@@H](O)CO	64549400	166111310	/nfs/dbraw/zinc/11/13/10/166111310.db2.gz	BHGPMGSIQRONGY-WDSKDSINSA-N	0	0	176.168	-1.570	10	30		AAEERN
C=C(C(=O)OC)[C@@H](O)[C@@H](O)CO	64549401	166112772	/nfs/dbraw/zinc/11/27/72/166112772.db2.gz	BHGPMGSIQRONGY-NTSWFWBYSA-N	0	0	176.168	-1.570	10	30		AAEERN
C=C(C(=O)OC)[C@@H](O)[C@H](O)CO	64549399	166112882	/nfs/dbraw/zinc/11/28/82/166112882.db2.gz	BHGPMGSIQRONGY-PHDIDXHHSA-N	0	0	176.168	-1.570	10	30		AAEERN
C=C(CC(N)=O)C(N)=O	1676455	166134290	/nfs/dbraw/zinc/13/42/90/166134290.db2.gz	JGBOVFKUKBGAJQ-UHFFFAOYSA-N	0	0	128.131	-1.097	10	30		AAEERN
C=C1C(=O)O[C@@H](CO)[C@H]1O	64540965	166142029	/nfs/dbraw/zinc/14/20/29/166142029.db2.gz	RNUGQFFJSUCZFK-WHFBIAKZSA-N	0	0	144.126	-1.179	10	30		AAEERN
C=C1C(=O)O[C@@H](CO)[C@@H]1O	64540966	166142149	/nfs/dbraw/zinc/14/21/49/166142149.db2.gz	RNUGQFFJSUCZFK-CRCLSJGQSA-N	0	0	144.126	-1.179	10	30		AAEERN
C=C1C(=O)O[C@H](CO)[C@H]1O	36455721	166144134	/nfs/dbraw/zinc/14/41/34/166144134.db2.gz	RNUGQFFJSUCZFK-UHNVWZDZSA-N	0	0	144.126	-1.179	10	30		AAEERN
C=C1C(=O)O[C@H](CO)[C@@H]1O	64540969	166144439	/nfs/dbraw/zinc/14/44/39/166144439.db2.gz	RNUGQFFJSUCZFK-RFZPGFLSSA-N	0	0	144.126	-1.179	10	30		AAEERN
C=C1CCO[C@]12NC(=O)CNC2=O	34493328	166146812	/nfs/dbraw/zinc/14/68/12/166146812.db2.gz	ZBRZMVHIVBOBNS-MRVPVSSYSA-N	0	0	182.179	-1.095	10	30		AAEERN
C=C1CCO[C@@]12NC(=O)CNC2=O	34493329	166146903	/nfs/dbraw/zinc/14/69/03/166146903.db2.gz	ZBRZMVHIVBOBNS-QMMMGPOBSA-N	0	0	182.179	-1.095	10	30		AAEERN
C=C1CCO[C@@H]2NC(=O)[C@H]1NC2=O	27855015	166146978	/nfs/dbraw/zinc/14/69/78/166146978.db2.gz	BSWAKPMUPFLVGI-XNCJUZBTSA-N	0	0	182.179	-1.096	10	30		AAEERN
C=C1[C@@H](C(N)=O)[C@@H]1C(N)=O	39063885	166150810	/nfs/dbraw/zinc/15/08/10/166150810.db2.gz	QXYWOJJEERTHHA-QWWZWVQMSA-N	0	0	140.142	-1.241	10	30		AAEERN
C=C1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	255975158	166151573	/nfs/dbraw/zinc/15/15/73/166151573.db2.gz	GUNAWUQZIVSTCQ-MVIOUDGNSA-N	0	0	176.168	-2.026	10	30		AAEERN
C=C1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	255975157	166151627	/nfs/dbraw/zinc/15/16/27/166151627.db2.gz	GUNAWUQZIVSTCQ-JWXFUTCRSA-N	0	0	176.168	-2.026	10	30		AAEERN
C=C1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	255975156	166151801	/nfs/dbraw/zinc/15/18/01/166151801.db2.gz	GUNAWUQZIVSTCQ-BWBBJGPYSA-N	0	0	176.168	-2.026	10	30		AAEERN
C=CCNC(=O)NC(=O)CO	36761550	166183628	/nfs/dbraw/zinc/18/36/28/166183628.db2.gz	UCRZPDBKOPCYIM-UHFFFAOYSA-N	0	0	158.157	-1.010	10	30		AAEERN
C=CCNC(=O)[C@@H](N)CC(N)=O	37481849	166184692	/nfs/dbraw/zinc/18/46/92/166184692.db2.gz	HKLFPWMDYZCVGM-YFKPBYRVSA-N	0	0	171.200	-1.509	10	30		AAEERN
C=CCNC(=O)[C@H]([NH3+])[C@H](C)O	83339674	166185396	/nfs/dbraw/zinc/18/53/96/166185396.db2.gz	CXRKUYMIYXKMAQ-NTSWFWBYSA-N	0	0	158.201	-1.003	10	30		AAEERN
C=CCO[C@@H]1CO[C@H](O)[C@H](O)[C@H]1O	96347760	166195812	/nfs/dbraw/zinc/19/58/12/166195812.db2.gz	MHFUJBUWHSFIML-CWKFCGSDSA-N	0	0	190.195	-1.372	10	30		AAEERN
C=CCO[C@@H]1CO[C@@H](O)[C@H](O)[C@H]1O	96347761	166196092	/nfs/dbraw/zinc/19/60/92/166196092.db2.gz	MHFUJBUWHSFIML-ULAWRXDQSA-N	0	0	190.195	-1.372	10	30		AAEERN
C=CCOC[C@H]1NC(=O)CNC1=O	39114471	166196197	/nfs/dbraw/zinc/19/61/97/166196197.db2.gz	XZIXPQBONZMFCC-ZCFIWIBFSA-N	0	0	184.195	-1.196	10	30		AAEERN
C=CCOC[C@@H]1NC(=O)CNC1=O	200036458	166196269	/nfs/dbraw/zinc/19/62/69/166196269.db2.gz	XZIXPQBONZMFCC-LURJTMIESA-N	0	0	184.195	-1.196	10	30		AAEERN
C=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	5426693	166197090	/nfs/dbraw/zinc/19/70/90/166197090.db2.gz	UYZLSMRCUXOHQO-WCTZXXKLSA-N	0	0	190.195	-1.372	10	30		AAEERN
C=CC[C@]1(N)C(=N)NC(N)=NC1=O	75570574	166202270	/nfs/dbraw/zinc/20/22/70/166202270.db2.gz	BTDPWDUONJDRBL-ZETCQYMHSA-N	0	0	181.199	-1.528	10	30		AAEERN
C=CC[C@@]1(N)C(=N)NC(N)=NC1=O	75570575	166206072	/nfs/dbraw/zinc/20/60/72/166206072.db2.gz	BTDPWDUONJDRBL-SSDOTTSWSA-N	0	0	181.199	-1.528	10	30		AAEERN
C=CCn1c(N)c(N)c(=O)n(C)c1=O	75599092	166208384	/nfs/dbraw/zinc/20/83/84/166208384.db2.gz	SRVHQLWVVTWHSL-UHFFFAOYSA-N	0	0	196.210	-1.103	10	30		AAEERN
C=C[C@@H](O)[C@H]([NH3+])C(=O)[O-]	34069746	166215174	/nfs/dbraw/zinc/21/51/74/166215174.db2.gz	WVGHVFKPDXZFOD-DMTCNVIQSA-N	0	0	131.131	-1.055	10	30		AAEERN
C=C[C@@H](O)[C@@H]([NH3+])C(=O)[O-]	34069748	166215362	/nfs/dbraw/zinc/21/53/62/166215362.db2.gz	WVGHVFKPDXZFOD-QWWZWVQMSA-N	0	0	131.131	-1.055	10	30		AAEERN
C=C[C@H](O)[C@@H]([NH3+])C(=O)[O-]	34069747	166219751	/nfs/dbraw/zinc/21/97/51/166219751.db2.gz	WVGHVFKPDXZFOD-IUYQGCFVSA-N	0	0	131.131	-1.055	10	30		AAEERN
C=C[C@H](NC=O)[C@H](O)CO	38972931	166219862	/nfs/dbraw/zinc/21/98/62/166219862.db2.gz	GRYRABAFNHUWBR-NTSWFWBYSA-N	0	0	145.158	-1.360	10	30		AAEERN
C=C[C@H](O)[C@H]([NH3+])C(=O)[O-]	34069745	166220097	/nfs/dbraw/zinc/22/00/97/166220097.db2.gz	WVGHVFKPDXZFOD-IMJSIDKUSA-N	0	0	131.131	-1.055	10	30		AAEERN
C=C[C@]([NH3+])(CO)C(=O)[O-]	34075408	166221758	/nfs/dbraw/zinc/22/17/58/166221758.db2.gz	YCXPVNXHGWYYDW-YFKPBYRVSA-N	0	0	131.131	-1.053	10	30		AAEERN
C=C[C@](O)(C[NH3+])C(=O)[O-]	75523992	166222073	/nfs/dbraw/zinc/22/20/73/166222073.db2.gz	IUSWOQONEBHIRW-YFKPBYRVSA-N	0	0	131.131	-1.053	10	30		AAEERN
C=Nc1c(N)[nH]c(=O)[nH]c1=O	26506198	166226068	/nfs/dbraw/zinc/22/60/68/166226068.db2.gz	NHOQJKMAKVSWBV-UHFFFAOYSA-N	0	0	154.129	-1.023	10	30		AAEERN
CC(=NNC(N)=[NH2+])C(=O)[O-]	255004160	166231594	/nfs/dbraw/zinc/23/15/94/166231594.db2.gz	QSTGHXDDNOESSK-UHFFFAOYSA-N	0	0	144.134	-1.280	10	30		AAEERN
CC(=O)C(N)=NN	4203887	166232152	/nfs/dbraw/zinc/23/21/52/166232152.db2.gz	VELDONBRTKBCTF-UHFFFAOYSA-N	0	0	101.109	-1.194	10	30		AAEERN
CC(=O)C=C1NC(N)=NC1=O	100206644	166233871	/nfs/dbraw/zinc/23/38/71/166233871.db2.gz	AQFNICUODWDCRN-RQOWECAXSA-N	0	0	153.141	-1.096	10	30		AAEERN
CC(=O)C1=C(N)C(=O)NC1=O	238121921	166235554	/nfs/dbraw/zinc/23/55/54/166235554.db2.gz	MCNXNMCTWUOXRV-UHFFFAOYSA-N	0	0	154.125	-1.555	10	30		AAEERN
CC(=O)C1=C(NN)C(=O)NC1=O	75557356	166237094	/nfs/dbraw/zinc/23/70/94/166237094.db2.gz	HBIAFDULFDVWNF-UHFFFAOYSA-N	0	0	169.140	-2.051	10	30		AAEERN
CC(=O)C1=C2NCCN2CNN1	34499297	166237169	/nfs/dbraw/zinc/23/71/69/166237169.db2.gz	ZSQJDJLYWUYTCZ-UHFFFAOYSA-N	0	0	168.200	-1.285	10	30		AAEERN
CC(=O)NC(N)=C1C(=O)COC1=O	253570630	166255689	/nfs/dbraw/zinc/25/56/89/166255689.db2.gz	NWEUFRVQGSHPKB-AATRIKPKSA-N	0	0	184.151	-1.581	10	30		AAEERN
CC(=O)NC1=CC(=O)[C@@H]2O[C@@H]2C1=O	13353794	166268796	/nfs/dbraw/zinc/26/87/96/166268796.db2.gz	SVPVFHOMNSKSOU-JGVFFNPUSA-N	0	0	181.147	-1.074	10	30		AAEERN
CC(=O)NCC(=O)NO	5226324	166271632	/nfs/dbraw/zinc/27/16/32/166271632.db2.gz	GJKZDIUHYRIXSK-UHFFFAOYSA-N	0	0	132.119	-1.372	10	30		AAEERN
CC(=O)NCCNC(N)=N[N+](=O)[O-]	211786250	166272242	/nfs/dbraw/zinc/27/22/42/166272242.db2.gz	YTMIXOIHNPJDMO-UHFFFAOYSA-N	0	0	189.175	-1.782	10	30		AAEERN
CC(=O)NC[C@H]1O[C@H](O)C=CC1=O	206057551	166274391	/nfs/dbraw/zinc/27/43/91/166274391.db2.gz	ABVNFZWIWOEPJL-SFYZADRCSA-N	0	0	185.179	-1.035	10	30		AAEERN
CC(=O)NC[C@H]1O[C@@H](O)C=CC1=O	206057514	166274650	/nfs/dbraw/zinc/27/46/50/166274650.db2.gz	ABVNFZWIWOEPJL-HTQZYQBOSA-N	0	0	185.179	-1.035	10	30		AAEERN
CC(=O)NC[C@@H]1O[C@H](O)C=CC1=O	206057571	166275262	/nfs/dbraw/zinc/27/52/62/166275262.db2.gz	ABVNFZWIWOEPJL-YUMQZZPRSA-N	0	0	185.179	-1.035	10	30		AAEERN
CC(=O)NC[C@@H]1O[C@@H](O)C=CC1=O	206057533	166275473	/nfs/dbraw/zinc/27/54/73/166275473.db2.gz	ABVNFZWIWOEPJL-JGVFFNPUSA-N	0	0	185.179	-1.035	10	30		AAEERN
CC(=O)N[C@@H](C=O)C[C@H](C=O)CO	1562973	166277278	/nfs/dbraw/zinc/27/72/78/166277278.db2.gz	XIFZJQYYQQWMIB-HTQZYQBOSA-N	0	0	187.195	-1.113	10	30		AAEERN
CC(=O)N[C@@H](C=O)C[C@@H](C=O)CO	1562975	166277559	/nfs/dbraw/zinc/27/75/59/166277559.db2.gz	XIFZJQYYQQWMIB-JGVFFNPUSA-N	0	0	187.195	-1.113	10	30		AAEERN
CC(=O)N[C@@](C)(C#N)C(=O)NC(N)=O	75600270	166280270	/nfs/dbraw/zinc/28/02/70/166280270.db2.gz	RSFIURTTZCYLKD-ZETCQYMHSA-N	0	0	198.182	-1.400	10	30		AAEERN
CC(=O)N[C@H](C=O)C[C@H](C=O)CO	1562972	166281556	/nfs/dbraw/zinc/28/15/56/166281556.db2.gz	XIFZJQYYQQWMIB-SFYZADRCSA-N	0	0	187.195	-1.113	10	30		AAEERN
CC(=O)N[C@H](CS)C(N)=O	5298692	166281795	/nfs/dbraw/zinc/28/17/95/166281795.db2.gz	UJCHIZDEQZMODR-SCSAIBSYSA-N	0	0	162.214	-1.094	10	30		AAEERN
CC(=O)N[C@H](C=O)C[C@@H](C=O)CO	1562974	166282621	/nfs/dbraw/zinc/28/26/21/166282621.db2.gz	XIFZJQYYQQWMIB-YUMQZZPRSA-N	0	0	187.195	-1.113	10	30		AAEERN
CC(=O)N[C@](C)(C#N)C(=O)NC(N)=O	75600272	166283397	/nfs/dbraw/zinc/28/33/97/166283397.db2.gz	RSFIURTTZCYLKD-SSDOTTSWSA-N	0	0	198.182	-1.400	10	30		AAEERN
CC(=O)ONN	22060238	166288701	/nfs/dbraw/zinc/28/87/01/166288701.db2.gz	ZRANPIQCGQOGLX-UHFFFAOYSA-N	0	0	90.082	-1.072	10	30	in-vitro	AAEERN
CCC(=O)ONC(=N)C(=O)NC	90412859	166770959	/nfs/dbraw/zinc/77/09/59/166770959.db2.gz	CKKJBBUIFFTLAU-UHFFFAOYSA-N	0	0	173.172	-1.042	10	30		AAEERN
CCN1CCN(CC=O)C(=O)C1=O	50127201	167214023	/nfs/dbraw/zinc/21/40/23/167214023.db2.gz	CWOXLBYNJLQFME-UHFFFAOYSA-N	0	0	184.195	-1.124	10	30		AAEERN
CCNC(=O)C(=O)NCC#N	37242526	167235681	/nfs/dbraw/zinc/23/56/81/167235681.db2.gz	JVJSRNNKKGRIFB-UHFFFAOYSA-N	0	0	155.157	-1.238	10	30		AAEERN
CCNNC(N)=N[N+](=O)[O-]	59514234	167279679	/nfs/dbraw/zinc/27/96/79/167279679.db2.gz	XZSNUHNEAFDBJU-UHFFFAOYSA-N	0	0	147.138	-1.393	10	30		AAEERN
CC[C@@H](N[NH+]=C(N)N)C(=O)[O-]	28240543	167533284	/nfs/dbraw/zinc/53/32/84/167533284.db2.gz	DJCOQURDTBKSIU-GSVOUGTGSA-N	0	0	160.177	-1.372	10	30		AAEERN
CN(C)S(=O)(=O)N=C(N)N	13808029	167848119	/nfs/dbraw/zinc/84/81/19/167848119.db2.gz	UPXMQEXZZJHPFK-UHFFFAOYSA-N	0	0	166.206	-1.934	10	30		AAEERN
CN(C)N/N=C1\N=CN=C1C(N)=O	18099447	167848625	/nfs/dbraw/zinc/84/86/25/167848625.db2.gz	OMJKFYKNWZZKTK-POHAHGRESA-N	0	0	182.187	-1.666	10	30		AAEERN
CN(C=[NH+]N)CC(=O)[O-]	256000607	167863194	/nfs/dbraw/zinc/86/31/94/167863194.db2.gz	RZCCFDQBDISNMV-UHFFFAOYSA-N	0	0	131.135	-1.095	10	30		AAEERN
CNC(=O)C(=N)NOC(C)=O	90505224	167949681	/nfs/dbraw/zinc/94/96/81/167949681.db2.gz	VZQMRUHHVJOBHE-UHFFFAOYSA-N	0	0	159.145	-1.432	10	30		AAEERN
CNC(=O)CS(=O)(=O)CC#N	58255102	167958860	/nfs/dbraw/zinc/95/88/60/167958860.db2.gz	NLFYJOCHICNGEM-UHFFFAOYSA-N	0	0	176.197	-1.329	10	30		AAEERN
CNN/N=C1/N=CN=C1C(N)=O	100385829	168026369	/nfs/dbraw/zinc/02/63/69/168026369.db2.gz	KNZAVOVKKCNCEG-BJMVGYQFSA-N	0	0	168.160	-2.008	10	30		AAEERN
CN[C@@H]1CNC(NC(C)=O)=CC1=O	39126506	168042893	/nfs/dbraw/zinc/04/28/93/168042893.db2.gz	VOCFILYYQDYBPK-ZCFIWIBFSA-N	0	0	183.211	-1.276	10	30		AAEERN
CN[C@H]1CNC(NC(C)=O)=CC1=O	39126507	168059642	/nfs/dbraw/zinc/05/96/42/168059642.db2.gz	VOCFILYYQDYBPK-LURJTMIESA-N	0	0	183.211	-1.276	10	30		AAEERN
COC(N)=NS(=O)(=O)N(C)C	13808076	168073706	/nfs/dbraw/zinc/07/37/06/168073706.db2.gz	BXRZUIXHNZEUTC-UHFFFAOYSA-N	0	0	181.217	-1.246	10	30		AAEERN
CO/N=C(/C#N)C(N)=O	60195516	168075600	/nfs/dbraw/zinc/07/56/00/168075600.db2.gz	ORQGCZICHIRLTG-CLTKARDFSA-N	0	0	127.103	-1.002	10	30		AAEERN
CO/N=C(/C#N)C(=O)NC(N)=O	59875260	168075710	/nfs/dbraw/zinc/07/57/10/168075710.db2.gz	TXHNTGRBGAZDQK-OQFOIZHKSA-N	0	0	170.128	-1.293	10	30		AAEERN
COC(=O)c1c(O)cn(C)c1N	38973274	168082129	/nfs/dbraw/zinc/08/21/29/168082129.db2.gz	GWIWQRTZBSTKEL-UHFFFAOYSA-N	0	0	170.168	-1.156	10	30		AAEERN
COC(=O)c1c(O)coc1N	39059921	168082438	/nfs/dbraw/zinc/08/24/38/168082438.db2.gz	ZDJLKWCFRHUAKP-UHFFFAOYSA-N	0	0	157.125	-1.071	10	30		AAEERN
COC(=O)CNCC(=O)NCCC#N	20037793	168091919	/nfs/dbraw/zinc/09/19/19/168091919.db2.gz	XEXHDPQXGDLJIA-UHFFFAOYSA-N	0	0	199.210	-1.221	10	30		AAEERN
COC(=O)CNCC(=O)NCC#N	20037796	168092503	/nfs/dbraw/zinc/09/25/03/168092503.db2.gz	DJAXTLXRIPEVKL-UHFFFAOYSA-N	0	0	185.183	-1.611	10	30		AAEERN
COC(=O)CS(=O)(=O)NCC#N	42137709	168093119	/nfs/dbraw/zinc/09/31/19/168093119.db2.gz	LAGLHROXVHEHSI-UHFFFAOYSA-N	0	0	192.196	-1.398	10	30		AAEERN
COC(=O)[C@@H](C)NCC(=O)NCC#N	49360650	168105888	/nfs/dbraw/zinc/10/58/88/168105888.db2.gz	QYTVAYSUNXDCGZ-ZCFIWIBFSA-N	0	0	199.210	-1.223	10	30		AAEERN
COC(=O)[C@H](C)NCC(=O)NCC#N	49360647	168118068	/nfs/dbraw/zinc/11/80/68/168118068.db2.gz	QYTVAYSUNXDCGZ-LURJTMIESA-N	0	0	199.210	-1.223	10	30		AAEERN
COCCN(C)C(=O)C(=O)NCC#N	42460111	168158161	/nfs/dbraw/zinc/15/81/61/168158161.db2.gz	ZAKNKYLFVZUJFQ-UHFFFAOYSA-N	0	0	199.210	-1.269	10	30		AAEERN
COCC[NH2+]CC(=O)NCC#N	20036222	168165451	/nfs/dbraw/zinc/16/54/51/168165451.db2.gz	JCAWPKXSUPOISR-UHFFFAOYSA-N	0	0	171.200	-1.138	10	30		AAEERN
COCNC(=N)NC#N	5810826	168176976	/nfs/dbraw/zinc/17/69/76/168176976.db2.gz	RSKNWCGKYIHOGS-UHFFFAOYSA-N	0	0	128.135	-1.024	10	30		AAEERN
COC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	5997943	168185910	/nfs/dbraw/zinc/18/59/10/168185910.db2.gz	GFHNQKKLOLZRQE-BDVNFPICSA-N	0	0	194.183	-2.725	10	30	in-vitro	AAEERN
CON1CNC(=N[N+](=O)[O-])NC1	34385362	168199910	/nfs/dbraw/zinc/19/99/10/168199910.db2.gz	YYLCUHSXBVEPLY-UHFFFAOYSA-N	0	0	175.148	-1.495	10	30		AAEERN
CON=C(C#N)C(=O)NC(N)=O	256117634	168200001	/nfs/dbraw/zinc/20/00/01/168200001.db2.gz	TXHNTGRBGAZDQK-UHFFFAOYSA-N	0	0	170.128	-1.293	10	30		AAEERN
CO[C@@H]([C@@H](O)[C@H](O)C=O)[C@H](O)CO	255974815	168204298	/nfs/dbraw/zinc/20/42/98/168204298.db2.gz	GQYKSISLCPUNJT-MVIOUDGNSA-N	0	0	194.183	-2.725	10	30		AAEERN
CO[C@@H]([C@@H](O)CO)[C@@H](O)C=O	165216979	168204488	/nfs/dbraw/zinc/20/44/88/168204488.db2.gz	JNAZNWGFTWHNTH-HCWXCVPCSA-N	0	0	164.157	-2.086	10	30		AAEERN
CO[C@@H]([C@@H](O)[C@@H](O)C=O)[C@H](O)CO	238337103	168204996	/nfs/dbraw/zinc/20/49/96/168204996.db2.gz	GQYKSISLCPUNJT-BNHYGAARSA-N	0	0	194.183	-2.725	10	30		AAEERN
CO[C@H](C=O)[C@H](OC)[C@@H](O)[C@@H](C)O	142708907	168213060	/nfs/dbraw/zinc/21/30/60/168213060.db2.gz	QGQQTJFIYNGSEU-NGJRWZKOSA-N	0	0	192.211	-1.043	10	30		AAEERN
CO[C@H](C=O)[C@H](O)[C@H](O)[C@@H](O)CO	255997602	168213151	/nfs/dbraw/zinc/21/31/51/168213151.db2.gz	QRAXLHLYZJCAKB-WNJXEPBRSA-N	0	0	194.183	-2.725	10	30		AAEERN
CO[C@H](C=O)[C@H](O)[C@@H](O)[C@H](O)CO	255997601	168213313	/nfs/dbraw/zinc/21/33/13/168213313.db2.gz	QRAXLHLYZJCAKB-JWXFUTCRSA-N	0	0	194.183	-2.725	10	30		AAEERN
CO[C@H](C=O)[C@H](OC)[C@H](O)[C@H](C)O	255996658	168214263	/nfs/dbraw/zinc/21/42/63/168214263.db2.gz	QGQQTJFIYNGSEU-OSMVPFSASA-N	0	0	192.211	-1.043	10	30		AAEERN
CO[C@H](C=O)[C@H](OC)[C@@H](O)[C@H](C)O	255996660	168214373	/nfs/dbraw/zinc/21/43/73/168214373.db2.gz	QGQQTJFIYNGSEU-YWIQKCBGSA-N	0	0	192.211	-1.043	10	30		AAEERN
CO[C@H](C=O)[C@H](OC)[C@H](O)[C@@H](C)O	255996659	168214528	/nfs/dbraw/zinc/21/45/28/168214528.db2.gz	QGQQTJFIYNGSEU-XUTVFYLZSA-N	0	0	192.211	-1.043	10	30		AAEERN
CO[C@H](CO)[C@H](O)[C@H](O)C=O	5218108	168214813	/nfs/dbraw/zinc/21/48/13/168214813.db2.gz	GWKBGDYJEHRKMX-HSUXUTPPSA-N	0	0	164.157	-2.086	10	30		AAEERN
CO[C@H]([C@H](O)C=O)[C@@H](O)[C@@H](C)O	111466117	168214958	/nfs/dbraw/zinc/21/49/58/168214958.db2.gz	MPQBLCRFUYGBHE-MVIOUDGNSA-N	0	0	178.184	-1.697	10	30		AAEERN
CO[C@H]([C@H](O)C=O)[C@@H](O)[C@H](O)CO	105286032	168214971	/nfs/dbraw/zinc/21/49/71/168214971.db2.gz	RMTFNDVZYPHUEF-MVIOUDGNSA-N	0	0	194.183	-2.725	10	30		AAEERN
CO[C@H]([C@H](O)C=O)[C@H](O)[C@@H](O)CO	255999571	168215124	/nfs/dbraw/zinc/21/51/24/168215124.db2.gz	RMTFNDVZYPHUEF-BDVNFPICSA-N	0	0	194.183	-2.725	10	30		AAEERN
CO[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C=O	140782369	168215381	/nfs/dbraw/zinc/21/53/81/168215381.db2.gz	GQYKSISLCPUNJT-BDVNFPICSA-N	0	0	194.183	-2.725	10	30	in-vitro	AAEERN
CO[C@H]1O[C@H](CO)C(=O)C(O)=C1N	103558902	168220438	/nfs/dbraw/zinc/22/04/38/168220438.db2.gz	PGPWSSLGKKKBAR-NFNCENRGSA-N	0	0	189.167	-1.353	10	30		AAEERN
CO[C@H]1O[C@@H](CO)C(=O)C(O)=C1N	103558894	168220709	/nfs/dbraw/zinc/22/07/09/168220709.db2.gz	PGPWSSLGKKKBAR-NOWQDGDBSA-N	0	0	189.167	-1.353	10	30		AAEERN
COn1cnc(C#N)c(N)c1=N	34413223	168290914	/nfs/dbraw/zinc/29/09/14/168290914.db2.gz	GRXCPYAKOOIUNZ-UHFFFAOYSA-N	0	0	165.156	-1.125	10	30		AAEERN
CS(=O)(=O)NC/C(N)=N\O	34518985	168293361	/nfs/dbraw/zinc/29/33/61/168293361.db2.gz	KZNKCLDJTBJYIZ-UHFFFAOYSA-N	0	0	167.190	-1.718	10	30		AAEERN
CS(=O)(=O)OC[C@H](O)[C@@H]1CO1	6019502	168293407	/nfs/dbraw/zinc/29/34/07/168293407.db2.gz	RWHFAHDZGBOUSK-WHFBIAKZSA-N	0	0	182.197	-1.278	10	30		AAEERN
CS(=O)(=O)OCC(N)=O	6019494	168293542	/nfs/dbraw/zinc/29/35/42/168293542.db2.gz	LVZKLNPRCBWIBH-UHFFFAOYSA-N	0	0	153.159	-1.552	10	30		AAEERN
CS(=O)(=O)NCC=O	19780462	168293570	/nfs/dbraw/zinc/29/35/70/168293570.db2.gz	HMHQZWUZRCHGIZ-UHFFFAOYSA-N	0	0	137.160	-1.266	10	30		AAEERN
CS(=O)(=O)O[C@@H]1CNC(=O)C1	38996092	168294219	/nfs/dbraw/zinc/29/42/19/168294219.db2.gz	QHQGEIBEFDXFLX-BYPYZUCNSA-N	0	0	179.197	-1.149	10	30		AAEERN
CSC[C@@H](O)[C@@H](O)[C@@H](O)C=O	33943509	168301861	/nfs/dbraw/zinc/30/18/61/168301861.db2.gz	ACWASDPGAVYCNI-JKUQZMGJSA-N	0	0	180.225	-1.369	10	30	in-vitro	AAEERN
C[C@@H](C#N)C(=O)N(CCO)CCO	44824102	168318459	/nfs/dbraw/zinc/31/84/59/168318459.db2.gz	RKPXTRVKDPETHM-ZETCQYMHSA-N	0	0	186.211	-1.041	10	30		AAEERN
C[C@@H](C#N)NCC(N)=O	43514621	168324332	/nfs/dbraw/zinc/32/43/32/168324332.db2.gz	QXLQRORZVDKPJV-BYPYZUCNSA-N	0	0	127.147	-1.027	10	30		AAEERN
C[C@@H](C(N)=O)/C(N)=N/O	44864810	168329740	/nfs/dbraw/zinc/32/97/40/168329740.db2.gz	WYCAEOTZXLDJRZ-UWTATZPHSA-N	0	0	131.135	-1.146	10	30		AAEERN
C[C@@H]([NH3+])C(=O)N[C@H](CS)C(=O)[O-]	8577163	168357625	/nfs/dbraw/zinc/35/76/25/168357625.db2.gz	JQDFGZKKXBEANU-QWWZWVQMSA-N	0	0	192.240	-1.167	10	30	endogenous,in-man	AAEERN
C[C@@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-]	8577161	168357773	/nfs/dbraw/zinc/35/77/73/168357773.db2.gz	JQDFGZKKXBEANU-DMTCNVIQSA-N	0	0	192.240	-1.167	10	30	endogenous,in-man	AAEERN
C[C@@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-]	50027512	168377723	/nfs/dbraw/zinc/37/77/23/168377723.db2.gz	HAYVTMHUNMMXCV-QWWZWVQMSA-N	0	0	192.240	-1.167	10	30	endogenous,in-man	AAEERN
C[C@@H](NC(=O)[C@@H]([NH3+])CS)C(=O)[O-]	50027045	168377741	/nfs/dbraw/zinc/37/77/41/168377741.db2.gz	HAYVTMHUNMMXCV-DMTCNVIQSA-N	0	0	192.240	-1.167	10	30	endogenous,in-man	AAEERN
C[C@@H](NCC#N)C(N)=O	35794916	168379044	/nfs/dbraw/zinc/37/90/44/168379044.db2.gz	UZZNYGPLAFIIFT-SCSAIBSYSA-N	0	0	127.147	-1.027	10	30		AAEERN
C[C@@H]([NH2+]CC(=O)NCC#N)C(=O)[O-]	35388659	168379684	/nfs/dbraw/zinc/37/96/84/168379684.db2.gz	OZKKYXLUXHKISO-RXMQYKEDSA-N	0	0	185.183	-1.311	10	30		AAEERN
C[C@@H](O)C#CC#CC#CC#CC(N)=O	6032408	168386943	/nfs/dbraw/zinc/38/69/43/168386943.db2.gz	MGQYNHBGKXGGRA-SNVBAGLBSA-N	0	0	185.182	-1.134	10	30		AAEERN
C[C@@H](O)C(=O)ON	33939079	168388308	/nfs/dbraw/zinc/38/83/08/168388308.db2.gz	XNEDWIDPHRYREZ-UWTATZPHSA-N	0	0	105.093	-1.216	10	30		AAEERN
C[C@@H](O)CN(C)C(=O)C(=O)NCC#N	51838948	168391800	/nfs/dbraw/zinc/39/18/00/168391800.db2.gz	XDLAZYRLKOAZLO-ZCFIWIBFSA-N	0	0	199.210	-1.535	10	30		AAEERN
C[C@@H](O)[C@@H](O)[C@H](O)[C@@H](N)C=O	6036997	168397661	/nfs/dbraw/zinc/39/76/61/168397661.db2.gz	NTBYIQWZAVDRHA-JGWLITMVSA-N	0	0	163.173	-2.385	10	30		AAEERN
C[C@@H](O)[C@@H](O)C[C@@H](O)C=O	3650230	168397775	/nfs/dbraw/zinc/39/77/75/168397775.db2.gz	GNTQICZXQYZQNE-PBXRRBTRSA-N	0	0	148.158	-1.322	10	30	in-vitro	AAEERN
C[C@@H](O)[C@@H](O)[C@@H](O)[C@H](O)C=O	100070137	168398016	/nfs/dbraw/zinc/39/80/16/168398016.db2.gz	PNNNRSAQSRJVSB-KAZBKCHUSA-N	0	0	164.157	-2.351	10	30		AAEERN
C[C@@H](O)[C@@H](O)[C@H](O)[C@H](N)C=O	94992764	168398210	/nfs/dbraw/zinc/39/82/10/168398210.db2.gz	NTBYIQWZAVDRHA-KVTDHHQDSA-N	0	0	163.173	-2.385	10	30		AAEERN
C[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)C=O	100880391	168398216	/nfs/dbraw/zinc/39/82/16/168398216.db2.gz	PNNNRSAQSRJVSB-MOJAZDJTSA-N	0	0	164.157	-2.351	10	30	biogenic,in-vitro	AAEERN
C[C@@H](O)[C@@H](O)[C@H](O)CC=O	1562125	168398223	/nfs/dbraw/zinc/39/82/23/168398223.db2.gz	JWFRNGYBHLBCMB-HSUXUTPPSA-N	0	0	148.158	-1.322	10	30		AAEERN
C[C@@H](O)[C@H](O)[C@H](O)CC=O	4831233	168398981	/nfs/dbraw/zinc/39/89/81/168398981.db2.gz	JWFRNGYBHLBCMB-PBXRRBTRSA-N	0	0	148.158	-1.322	10	30		AAEERN
C[C@@H](O)[C@]1(O)CCC(=O)C1=O	13327651	168399041	/nfs/dbraw/zinc/39/90/41/168399041.db2.gz	NEVXRVUNMDEPDG-QPPQHZFASA-N	0	0	158.153	-1.402	10	30		AAEERN
C[C@@H](O)[C@H](O)[C@H](O)[C@H](N)C=O	33902936	168399367	/nfs/dbraw/zinc/39/93/67/168399367.db2.gz	NTBYIQWZAVDRHA-ARQDHWQXSA-N	0	0	163.173	-2.385	10	30	in-vitro	AAEERN
C[C@@H](O)[C@H](O)[C@H](O)[C@@H](N)C=O	113913152	168399474	/nfs/dbraw/zinc/39/94/74/168399474.db2.gz	NTBYIQWZAVDRHA-DPYQTVNSSA-N	0	0	163.173	-2.385	10	30		AAEERN
C[C@@H](O)[C@]1(O)CCC(=O)C1=O	100207748	168399650	/nfs/dbraw/zinc/39/96/50/168399650.db2.gz	NEVXRVUNMDEPDG-PRMYIZFSSA-N	0	0	158.153	-1.402	10	30		AAEERN
C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	100880395	168399658	/nfs/dbraw/zinc/39/96/58/168399658.db2.gz	PNNNRSAQSRJVSB-VANKVMQKSA-N	0	0	164.157	-2.351	10	30		AAEERN
C[C@@H](O)[C@H](O)[C@@H](O)C=O	104885896	168399760	/nfs/dbraw/zinc/39/97/60/168399760.db2.gz	WDRISBUVHBMJEF-WISUUJSJSA-N	0	0	134.131	-1.712	10	30		AAEERN
C[C@@H](O)[C@H](O)[C@@H](O)[C@@H](N)C=O	150094929	168399855	/nfs/dbraw/zinc/39/98/55/168399855.db2.gz	NTBYIQWZAVDRHA-VANKVMQKSA-N	0	0	163.173	-2.385	10	30		AAEERN
C[C@@H]1N[C@H](C#N)[C@H](O)[C@@H]1O	38864494	168486028	/nfs/dbraw/zinc/48/60/28/168486028.db2.gz	IVFGITBYGMIKFI-KCDKBNATSA-N	0	0	142.158	-1.408	10	30		AAEERN
C[C@H](C(N)=O)/C(N)=N/O	44864808	168516185	/nfs/dbraw/zinc/51/61/85/168516185.db2.gz	WYCAEOTZXLDJRZ-REOHCLBHSA-N	0	0	131.135	-1.146	10	30		AAEERN
C[C@H](O)CN(C)C(=O)C(=O)NCC#N	51838947	168576577	/nfs/dbraw/zinc/57/65/77/168576577.db2.gz	XDLAZYRLKOAZLO-LURJTMIESA-N	0	0	199.210	-1.535	10	30		AAEERN
C[C@H](O)[C@]1(O)CCC(=O)C1=O	100207738	168584174	/nfs/dbraw/zinc/58/41/74/168584174.db2.gz	NEVXRVUNMDEPDG-JSKYLQRQSA-N	0	0	158.153	-1.402	10	30		AAEERN
C[C@H](O)[C@H](O)[C@@H](O)CC=O	17355192	168584510	/nfs/dbraw/zinc/58/45/10/168584510.db2.gz	JWFRNGYBHLBCMB-ZLUOBGJFSA-N	0	0	148.158	-1.322	10	30		AAEERN
C[C@H](O)[C@@](O)(C=O)[C@@H](O)C=O	238479462	168585297	/nfs/dbraw/zinc/58/52/97/168585297.db2.gz	NMHIUKCEPXGTRP-ZLUOBGJFSA-N	0	0	162.141	-2.143	10	30		AAEERN
C[C@H](O)[C@]1(O)CCC(=O)C1=O	13327649	168585552	/nfs/dbraw/zinc/58/55/52/168585552.db2.gz	NEVXRVUNMDEPDG-UBKIQSJTSA-N	0	0	158.153	-1.402	10	30		AAEERN
Cn1c(C#N)c(N)c(=O)n(C)c1=O	75569753	169030581	/nfs/dbraw/zinc/03/05/81/169030581.db2.gz	WJKYZKBBDWKAPP-UHFFFAOYSA-N	0	0	180.167	-1.462	10	30		AAEERN
Cn1c(N)c(C#N)c(=O)n(C)c1=O	39476392	169032304	/nfs/dbraw/zinc/03/23/04/169032304.db2.gz	DDWIKNZWELTDPX-UHFFFAOYSA-N	0	0	180.167	-1.462	10	30		AAEERN
Cn1cc(C(=O)NC/C(N)=N\O)cn1	40371735	169035898	/nfs/dbraw/zinc/03/58/98/169035898.db2.gz	YZVZORLURJSKRR-UHFFFAOYSA-N	0	0	197.198	-1.104	10	30		AAEERN
Cn1cc(C(N)=NN)cn1	48735761	169036455	/nfs/dbraw/zinc/03/64/55/169036455.db2.gz	UIBVPGZKKABBLO-UHFFFAOYSA-N	0	0	139.162	-1.001	10	30		AAEERN
Cn1ccnc1C(N)=NN	75851444	169051794	/nfs/dbraw/zinc/05/17/94/169051794.db2.gz	DJHPATNGBMSSET-UHFFFAOYSA-N	0	0	139.162	-1.001	10	30		AAEERN
Cn1cnc([N+](=O)[O-])c1C(N)=NN	38803759	169055129	/nfs/dbraw/zinc/05/51/29/169055129.db2.gz	BVHYYRINOAINSA-UHFFFAOYSA-N	0	0	184.159	-1.093	10	30		AAEERN
Cn1nnc(NC(=O)C(N)=O)c1C#N	75581553	169067389	/nfs/dbraw/zinc/06/73/89/169067389.db2.gz	KQOGQTQPDATQQV-UHFFFAOYSA-N	0	0	194.154	-1.889	10	30		AAEERN
Cn1ncnc1C(=O)NO	39064166	169068315	/nfs/dbraw/zinc/06/83/15/169068315.db2.gz	IZGUEFITVNAEMI-UHFFFAOYSA-N	0	0	142.118	-1.066	10	30		AAEERN
N#CCC(=O)N(CCO)CCO	34753830	169093258	/nfs/dbraw/zinc/09/32/58/169093258.db2.gz	LGVRDCWBXRIQBR-UHFFFAOYSA-N	0	0	172.184	-1.287	10	30		AAEERN
N#CCC(=O)NC[C@@H](O)CO	39240689	169093745	/nfs/dbraw/zinc/09/37/45/169093745.db2.gz	TVRYNOHOKJTCOG-RXMQYKEDSA-N	0	0	158.157	-1.631	10	30		AAEERN
N#CCC(=O)NC[C@H](O)CO	39240688	169093786	/nfs/dbraw/zinc/09/37/86/169093786.db2.gz	TVRYNOHOKJTCOG-YFKPBYRVSA-N	0	0	158.157	-1.631	10	30		AAEERN
N#CCCNC(=O)Cn1cnc(N)n1	37730113	169094181	/nfs/dbraw/zinc/09/41/81/169094181.db2.gz	YWUARLLSELMMQR-UHFFFAOYSA-N	0	0	194.198	-1.110	10	30		AAEERN
N#CCCNC(=O)CNCC(N)=O	20056859	169094318	/nfs/dbraw/zinc/09/43/18/169094318.db2.gz	AABVWZGMAXXNDX-UHFFFAOYSA-N	0	0	184.199	-1.909	10	30		AAEERN
N#CCN(CC#N)S(N)(=O)=O	34977921	169094553	/nfs/dbraw/zinc/09/45/53/169094553.db2.gz	FMJFIAXJYVBRFP-UHFFFAOYSA-N	0	0	174.185	-1.461	10	30		AAEERN
N#CCN(CC#N)CC(N)=O	49854618	169094570	/nfs/dbraw/zinc/09/45/70/169094570.db2.gz	RUEUMKNFZDVMDZ-UHFFFAOYSA-N	0	0	152.157	-1.179	10	30		AAEERN
N#CCNC(=O)CO	36757680	169096373	/nfs/dbraw/zinc/09/63/73/169096373.db2.gz	WIGSIJBOOYUOMN-UHFFFAOYSA-N	0	0	114.104	-1.382	10	30		AAEERN
N#CCNC(=O)C(=O)NCC#N	5516677	169096573	/nfs/dbraw/zinc/09/65/73/169096573.db2.gz	DGDTUOFLMNAKLL-UHFFFAOYSA-N	0	0	166.140	-1.734	10	30		AAEERN
N#CCNC(=O)C(=O)N1CCOCC1	37242492	169096597	/nfs/dbraw/zinc/09/65/97/169096597.db2.gz	VTFFXLBNCBJUBN-UHFFFAOYSA-N	0	0	197.194	-1.515	10	30		AAEERN
N#CCNC(=O)C(=O)NCCO	40695596	169096710	/nfs/dbraw/zinc/09/67/10/169096710.db2.gz	PYNZSUTZVWDRPR-UHFFFAOYSA-N	0	0	171.156	-2.265	10	30		AAEERN
N#CCNC(=O)C(N)=O	37243510	169096807	/nfs/dbraw/zinc/09/68/07/169096807.db2.gz	KDEXZRQKTCPSQE-UHFFFAOYSA-N	0	0	127.103	-1.889	10	30		AAEERN
N#CCNC(=O)C(=O)Nc1cn[nH]c1	35764266	169096943	/nfs/dbraw/zinc/09/69/43/169096943.db2.gz	XMBWQAWYYYGGNX-UHFFFAOYSA-N	0	0	193.166	-1.012	10	30		AAEERN
N#CCN1C(=O)COCC1=O	41043018	169097031	/nfs/dbraw/zinc/09/70/31/169097031.db2.gz	OSWZYKKFIMJBBU-UHFFFAOYSA-N	0	0	154.125	-1.105	10	30		AAEERN
N#CCNC(=O)C1=NNC(=O)CC1	40855154	169097113	/nfs/dbraw/zinc/09/71/13/169097113.db2.gz	RGPKLHBWMHCTDB-UHFFFAOYSA-N	0	0	180.167	-1.108	10	30		AAEERN
N#CCNC(=O)C(=O)NCCCO	52855561	169097283	/nfs/dbraw/zinc/09/72/83/169097283.db2.gz	ILLZVBPMVHRAKA-UHFFFAOYSA-N	0	0	185.183	-1.875	10	30		AAEERN
N#CCN1C(=O)C[C@@H](N)C1=O	216248873	169097420	/nfs/dbraw/zinc/09/74/20/169097420.db2.gz	JFWKDNJDJFKBSH-SCSAIBSYSA-N	0	0	153.141	-1.404	10	30		AAEERN
N#CCNC(=O)CNCC(N)=O	20056861	169097424	/nfs/dbraw/zinc/09/74/24/169097424.db2.gz	ASELLYGOMFIVPF-UHFFFAOYSA-N	0	0	170.172	-2.299	10	30		AAEERN
N#CCN1C(=O)C[C@H](N)C1=O	39059448	169097543	/nfs/dbraw/zinc/09/75/43/169097543.db2.gz	JFWKDNJDJFKBSH-BYPYZUCNSA-N	0	0	153.141	-1.404	10	30		AAEERN
N#CCNC12CN3CN(CN(C3)C1)C2	75581386	169097827	/nfs/dbraw/zinc/09/78/27/169097827.db2.gz	HMPJNLUQUIXADS-UHFFFAOYSA-N	0	0	193.254	-1.342	10	30		AAEERN
N#CCNC(=O)c1nc(N)n[nH]1	55169378	169098019	/nfs/dbraw/zinc/09/80/19/169098019.db2.gz	BTVXWFXFVXHCKD-UHFFFAOYSA-N	0	0	166.144	-1.360	10	30		AAEERN
N#CCNCCC(N)=O	36747347	169098737	/nfs/dbraw/zinc/09/87/37/169098737.db2.gz	ZDAXJOHTEDRYEC-UHFFFAOYSA-N	0	0	127.147	-1.025	10	30		AAEERN
N#CCNCC(N)=O	20056833	169098801	/nfs/dbraw/zinc/09/88/01/169098801.db2.gz	JJAQTYXLNDYZGG-UHFFFAOYSA-N	0	0	113.120	-1.415	10	30		AAEERN
N#CCOC(=O)Cn1cnc(N)n1	41048240	169099151	/nfs/dbraw/zinc/09/91/51/169099151.db2.gz	FVHLNCBVKLZJKD-UHFFFAOYSA-N	0	0	181.155	-1.073	10	30		AAEERN
N#CCNC(=O)c1nonc1N	54432277	169099558	/nfs/dbraw/zinc/09/95/58/169099558.db2.gz	ZSIFLMPWEPQVNJ-UHFFFAOYSA-N	0	0	167.128	-1.095	10	30		AAEERN
N#CCSc1nnc(NN)n1N	21036282	169099808	/nfs/dbraw/zinc/09/98/08/169099808.db2.gz	LMEYCLNMWLGXRI-UHFFFAOYSA-N	0	0	185.216	-1.107	10	30		AAEERN
N#CCS(=O)(=O)C[C@@H](O)CO	58255049	169099825	/nfs/dbraw/zinc/09/98/25/169099825.db2.gz	VXQMFWTZVHTXOX-YFKPBYRVSA-N	0	0	179.197	-1.722	10	30		AAEERN
N#CCS(=O)(=O)CC(N)=O	58254851	169099971	/nfs/dbraw/zinc/09/99/71/169099971.db2.gz	RYZCHRHXORLDDB-UHFFFAOYSA-N	0	0	162.170	-1.590	10	30		AAEERN
N#CCS(=O)(=O)C[C@H](O)CO	58255045	169100763	/nfs/dbraw/zinc/10/07/63/169100763.db2.gz	VXQMFWTZVHTXOX-RXMQYKEDSA-N	0	0	179.197	-1.722	10	30		AAEERN
N#CCS(=O)(=O)NCCCO	52855604	169100976	/nfs/dbraw/zinc/10/09/76/169100976.db2.gz	PEGXBXSJQJAPBX-UHFFFAOYSA-N	0	0	178.213	-1.188	10	30		AAEERN
N#CCS(=O)(=O)CCO	58257652	169101198	/nfs/dbraw/zinc/10/11/98/169101198.db2.gz	TVFWOZPJKJMAAU-UHFFFAOYSA-N	0	0	149.171	-1.083	10	30		AAEERN
N#CCn1nnnc1N	75520940	169105047	/nfs/dbraw/zinc/10/50/47/169105047.db2.gz	GIEDSOTWTSNOEJ-UHFFFAOYSA-N	0	0	124.107	-1.221	10	30		AAEERN
N#CNC(=NCO)NCO	5606954	169106127	/nfs/dbraw/zinc/10/61/27/169106127.db2.gz	IPGBSGQYXVGOAA-UHFFFAOYSA-N	0	0	144.134	-2.098	10	30		AAEERN
N#C[C@@H]1NC(=O)[C@H]1N	39428488	169109384	/nfs/dbraw/zinc/10/93/84/169109384.db2.gz	COSWOCLSNXBQQB-HRFVKAFMSA-N	0	0	111.104	-1.664	10	30		AAEERN
N#C[C@@H]1NC=N[C@H]1N	39118318	169109447	/nfs/dbraw/zinc/10/94/47/169109447.db2.gz	QDACDFWPMHRRMS-IUYQGCFVSA-N	0	0	110.120	-1.205	10	30		AAEERN
N#CC(C=O)C(N)=O	103738426	169109559	/nfs/dbraw/zinc/10/95/59/169109559.db2.gz	SDQBABUTAKURPS-GSVOUGTGSA-N	0	0	112.088	-1.190	10	30		AAEERN
N#C[C@@H]1O[C@H](CO)[C@@H](F)[C@H]1O	255975698	169110030	/nfs/dbraw/zinc/11/00/30/169110030.db2.gz	HATFRYLSBILYHD-KCDKBNATSA-N	0	0	161.132	-1.031	10	30		AAEERN
N#C[C@@H]1NC(=O)[C@@H]1N	39428490	169110336	/nfs/dbraw/zinc/11/03/36/169110336.db2.gz	COSWOCLSNXBQQB-STHAYSLISA-N	0	0	111.104	-1.664	10	30		AAEERN
N#CC(CC(N)=O)C(N)=O	1639649	169110487	/nfs/dbraw/zinc/11/04/87/169110487.db2.gz	KFGCMPFWBITUSK-VKHMYHEASA-N	0	0	141.130	-1.513	10	30		AAEERN
N#C[C@@H]1O[C@H](CO)[C@H](F)[C@H]1O	255975697	169110623	/nfs/dbraw/zinc/11/06/23/169110623.db2.gz	HATFRYLSBILYHD-FSIIMWSLSA-N	0	0	161.132	-1.031	10	30		AAEERN
N#C[C@H](CCC(N)=O)C(N)=O	2036315	169110683	/nfs/dbraw/zinc/11/06/83/169110683.db2.gz	OEHZJTODUAJYIU-BYPYZUCNSA-N	0	0	155.157	-1.123	10	30		AAEERN
N#C[C@@H]1NC=N[C@@H]1N	39118322	169110856	/nfs/dbraw/zinc/11/08/56/169110856.db2.gz	QDACDFWPMHRRMS-IMJSIDKUSA-N	0	0	110.120	-1.205	10	30		AAEERN
N#CC1=CNN[C@H]1N	139070584	169111934	/nfs/dbraw/zinc/11/19/34/169111934.db2.gz	FPHUVYZXTYFSPH-IUYQGCFVSA-N	0	0	110.120	-1.000	10	30		AAEERN
N#CC1=CNN[C@@H]1N	139070484	169112035	/nfs/dbraw/zinc/11/20/35/169112035.db2.gz	FPHUVYZXTYFSPH-IMJSIDKUSA-N	0	0	110.120	-1.000	10	30		AAEERN
N#C[C@H]1NC=N[C@H]1N	39118317	169112812	/nfs/dbraw/zinc/11/28/12/169112812.db2.gz	QDACDFWPMHRRMS-QWWZWVQMSA-N	0	0	110.120	-1.205	10	30		AAEERN
N#C[C@]1(C(N)=O)[C@H](O)COC[C@@H]1O	106090774	169112831	/nfs/dbraw/zinc/11/28/31/169112831.db2.gz	YSTXKHMFRRTPBB-KCQQBQQISA-N	0	0	186.167	-2.266	10	30		AAEERN
N#C[C@H]1NC(=O)[C@H]1N	39428487	169113255	/nfs/dbraw/zinc/11/32/55/169113255.db2.gz	COSWOCLSNXBQQB-GBXIJSLDSA-N	0	0	111.104	-1.664	10	30		AAEERN
N#C[C@H]1NC[C@@H](O)[C@H](O)[C@H]1O	169350291	169113431	/nfs/dbraw/zinc/11/34/31/169113431.db2.gz	KOTKTRIZKDUYEA-ZXXMMSQZSA-N	0	0	158.157	-2.436	10	30		AAEERN
N#C[C@H]1NC=N[C@@H]1N	39118320	169113526	/nfs/dbraw/zinc/11/35/26/169113526.db2.gz	QDACDFWPMHRRMS-DMTCNVIQSA-N	0	0	110.120	-1.205	10	30		AAEERN
N#C[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	169350293	169113817	/nfs/dbraw/zinc/11/38/17/169113817.db2.gz	WPLCPOIAQLRTDR-XUUWZHRGSA-N	0	0	188.183	-3.075	10	30		AAEERN
N#C[C@H]1NC(=O)[C@@H]1N	39428489	169113820	/nfs/dbraw/zinc/11/38/20/169113820.db2.gz	COSWOCLSNXBQQB-PWNYCUMCSA-N	0	0	111.104	-1.664	10	30		AAEERN
N#Cc1c(C(=N)NN)no[n+]1[O-]	3163208	169114511	/nfs/dbraw/zinc/11/45/11/169114511.db2.gz	FJWFNENTFTUJFR-UHFFFAOYSA-N	0	0	168.116	-2.032	10	30		AAEERN
N#Cc1cnc2nnnn2c1N	39135672	169129276	/nfs/dbraw/zinc/12/92/76/169129276.db2.gz	NOPKCXGSMMNXGK-UHFFFAOYSA-N	0	0	161.128	-1.027	10	30		AAEERN
N/C(=N\O)c1nnc2ccnn2c1N	72417202	169132254	/nfs/dbraw/zinc/13/22/54/169132254.db2.gz	ZPSLLTFSASHSPQ-UHFFFAOYSA-N	0	0	193.170	-1.199	10	30		AAEERN
N/C(CC(=O)N1CC[C@@H](O)C1)=N\O	61713308	169132779	/nfs/dbraw/zinc/13/27/79/169132779.db2.gz	HNBXCQUVSJAJGK-RXMQYKEDSA-N	0	0	187.199	-1.284	10	30		AAEERN
N/C(CC(=O)N1CC[C@H](O)C1)=N\O	61713309	169132812	/nfs/dbraw/zinc/13/28/12/169132812.db2.gz	HNBXCQUVSJAJGK-YFKPBYRVSA-N	0	0	187.199	-1.284	10	30		AAEERN
N/C(CC[NH+](CCO)CCO)=N/O	40750738	169132816	/nfs/dbraw/zinc/13/28/16/169132816.db2.gz	RNHQEQVXKXEZDK-UHFFFAOYSA-N	0	0	191.231	-1.591	10	30		AAEERN
NC(=N[N+](=O)[O-])NNCO	6021264	169132867	/nfs/dbraw/zinc/13/28/67/169132867.db2.gz	MABVMDRZKQPDPE-UHFFFAOYSA-N	0	0	149.110	-2.463	10	30		AAEERN
N/C(CNC(=O)c1cnccn1)=N\O	50891761	169132907	/nfs/dbraw/zinc/13/29/07/169132907.db2.gz	QAQNOEWXVHOTSK-UHFFFAOYSA-N	0	0	195.182	-1.047	10	30		AAEERN
N/C(CNC=O)=N/O	82411715	169133190	/nfs/dbraw/zinc/13/31/90/169133190.db2.gz	RLIVTSWYMZYIJD-UHFFFAOYSA-N	0	0	117.108	-1.521	10	30		AAEERN
N/C(CN1CCS(=O)CC1)=N/O	49691834	169133345	/nfs/dbraw/zinc/13/33/45/169133345.db2.gz	QLXUFAYLSUOHEV-UHFFFAOYSA-N	0	0	191.256	-1.203	10	30		AAEERN
N/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO	104524767	169133859	/nfs/dbraw/zinc/13/38/59/169133859.db2.gz	DDYSEMXAEFWYGX-OXCOELSPSA-N	0	0	164.161	-2.994	10	30		AAEERN
NN=C(N)c1nc[nH]n1	75851654	169134162	/nfs/dbraw/zinc/13/41/62/169134162.db2.gz	MYQFYXHHLJQVIP-UHFFFAOYSA-N	0	0	126.123	-1.616	10	30		AAEERN
NN=C(N)c1ncnnc1N	4620720	169134633	/nfs/dbraw/zinc/13/46/33/169134633.db2.gz	UODSNZOKFSWRHZ-UHFFFAOYSA-N	0	0	153.149	-1.967	10	30		AAEERN
NN=C1/C(=N\[O-])CCc2c1no[n+]2[O-]	103559406	169134677	/nfs/dbraw/zinc/13/46/77/169134677.db2.gz	QSNMOODWSWIBMV-ASMGUSSBSA-N	0	0	197.154	-1.253	10	30		AAEERN
NN=C(N)c1nccn1O	75851537	169134825	/nfs/dbraw/zinc/13/48/25/169134825.db2.gz	OHZFKOAGLOWWMY-UHFFFAOYSA-N	0	0	141.134	-1.301	10	30		AAEERN
NN=C(N)c1cncc(NN)n1	44548199	169134928	/nfs/dbraw/zinc/13/49/28/169134928.db2.gz	CFUXONYMWHNDIH-UHFFFAOYSA-N	0	0	167.176	-1.659	10	30		AAEERN
N[NH+]=C(NCC(=O)[O-])Nc1cc[nH]n1	28245083	169134972	/nfs/dbraw/zinc/13/49/72/169134972.db2.gz	YRLYHLIMBRQAND-UHFFFAOYSA-N	0	0	198.186	-1.275	10	30		AAEERN
N=NC1NC[C@H](CO)N1	39095176	169135136	/nfs/dbraw/zinc/13/51/36/169135136.db2.gz	KRVSAYKFGNJFMZ-GSVOUGTGSA-N	0	0	130.151	-2.230	10	30		AAEERN
NN=C(N)c1cn[nH]c1	62779976	169135170	/nfs/dbraw/zinc/13/51/70/169135170.db2.gz	FZHQTCQPTDNMNP-UHFFFAOYSA-N	0	0	125.135	-1.011	10	30		AAEERN
N=NC(N)NN1CCOCC1	39136596	169135304	/nfs/dbraw/zinc/13/53/04/169135304.db2.gz	COSCFZFLKBURFI-UHFFFAOYSA-N	0	0	159.193	-1.988	10	30		AAEERN
NC=C1C(=O)CN(CC(N)=O)C1=O	33892921	169135322	/nfs/dbraw/zinc/13/53/22/169135322.db2.gz	LSYXRHADYKGLEY-DAFODLJHSA-N	0	0	183.167	-2.274	10	30		AAEERN
NN=C(N)C(Cl)(Cl)C(N)=NN	4203879	169135360	/nfs/dbraw/zinc/13/53/60/169135360.db2.gz	ZEGUGJKUZYXXKU-UHFFFAOYSA-N	0	0	199.045	-1.378	10	30		AAEERN
N=NC1NC[C@@H](CO)N1	39095178	169135390	/nfs/dbraw/zinc/13/53/90/169135390.db2.gz	KRVSAYKFGNJFMZ-VKHMYHEASA-N	0	0	130.151	-2.230	10	30		AAEERN
N=NC(N)N(N)N	59207934	169135406	/nfs/dbraw/zinc/13/54/06/169135406.db2.gz	KPTSBKIDIWXFLF-UHFFFAOYSA-N	0	0	104.117	-2.776	10	30		AAEERN
NN=C(N)c1ncc2c(=O)[nH]ccn12	75851565	169135459	/nfs/dbraw/zinc/13/54/59/169135459.db2.gz	RSQHISPFANFBQG-UHFFFAOYSA-N	0	0	192.182	-1.398	10	30		AAEERN
NC(=[NH2+])NC[C@@H](S)C(=O)[O-]	28236623	169137374	/nfs/dbraw/zinc/13/73/74/169137374.db2.gz	FJWUZOFDZWUSHK-UWTATZPHSA-N	0	0	163.202	-1.148	10	30		AAEERN
NC(=[NH2+])NC/C(=N/O)C(=O)[O-]	28235777	169138084	/nfs/dbraw/zinc/13/80/84/169138084.db2.gz	KNFNKZPZYHAVMO-WAPJZHGLSA-N	0	0	160.133	-1.616	10	30		AAEERN
NC(=[NH2+])NC[C@H](S)C(=O)[O-]	28236629	169138212	/nfs/dbraw/zinc/13/82/12/169138212.db2.gz	FJWUZOFDZWUSHK-REOHCLBHSA-N	0	0	163.202	-1.148	10	30		AAEERN
NC(=O)C#CC#CC#CCO	5722724	169145949	/nfs/dbraw/zinc/14/59/49/169145949.db2.gz	OXONWCQUZYDTNF-UHFFFAOYSA-N	0	0	147.133	-1.526	10	30	endogenous,in-man	AAEERN
NC(=O)/C=N/O	4738117	169146897	/nfs/dbraw/zinc/14/68/97/169146897.db2.gz	NXZLTPQEYLXQCH-DAFODLJHSA-N	0	0	88.066	-1.068	10	30		AAEERN
NC(=O)C[C@H](N)C=O	79274886	169155658	/nfs/dbraw/zinc/15/56/58/169155658.db2.gz	FVRHIJPPPSYMGI-VKHMYHEASA-N	0	0	116.120	-1.612	10	30		AAEERN
NC(=O)[C@@H](N)C=O	38324732	169160235	/nfs/dbraw/zinc/16/02/35/169160235.db2.gz	XGHIBMZOHPEVMK-REOHCLBHSA-N	0	0	102.093	-2.002	10	30		AAEERN
NC(=O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	28630657	169160973	/nfs/dbraw/zinc/16/09/73/169160973.db2.gz	JRIOKBXQMHEJOZ-KLVWXMOXSA-N	0	0	193.155	-3.886	10	30		AAEERN
NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O	238556558	169162042	/nfs/dbraw/zinc/16/20/42/169162042.db2.gz	JRIOKBXQMHEJOZ-QMKXCQHVSA-N	0	0	193.155	-3.886	10	30		AAEERN
NC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)C=O	4216417	169162735	/nfs/dbraw/zinc/16/27/35/169162735.db2.gz	JRIOKBXQMHEJOZ-SQOUGZDYSA-N	0	0	193.155	-3.886	10	30	in-man	AAEERN
NC(=O)[C@H](N)C=O	38324733	169163140	/nfs/dbraw/zinc/16/31/40/169163140.db2.gz	XGHIBMZOHPEVMK-UWTATZPHSA-N	0	0	102.093	-2.002	10	30		AAEERN
NC(=O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)C=O	255981696	169163177	/nfs/dbraw/zinc/16/31/77/169163177.db2.gz	JRIOKBXQMHEJOZ-KKQCNMDGSA-N	0	0	193.155	-3.886	10	30	in-vitro	AAEERN
NC(=O)[C@H](O)[C@H](O)[C@H](O)[C@@H](O)C=O	255981697	169163200	/nfs/dbraw/zinc/16/32/00/169163200.db2.gz	JRIOKBXQMHEJOZ-NRXMZTRTSA-N	0	0	193.155	-3.886	10	30		AAEERN
Nc1[nH]c(=O)[nH]c(=O)c1C=O	100210624	169170894	/nfs/dbraw/zinc/17/08/94/169170894.db2.gz	ZLMVVMIFXLHKSX-UWTATZPHSA-N	0	0	155.113	-1.592	10	30		AAEERN
N=C1NN=C(N)C1=NO	39074309	169171303	/nfs/dbraw/zinc/17/13/03/169171303.db2.gz	IADIQNNUBGUWDG-UHFFFAOYSA-N	0	0	127.107	-1.540	10	30		AAEERN
[NH2+]=C1N[C@H](C(=O)[O-])[C@H](C=O)N1	39063137	169171366	/nfs/dbraw/zinc/17/13/66/169171366.db2.gz	JIJQOOYBYDZQKI-HRFVKAFMSA-N	0	0	157.129	-2.075	10	30		AAEERN
NC1=NNC(=O)/C1=N/O	4552327	169171401	/nfs/dbraw/zinc/17/14/01/169171401.db2.gz	ZMBAHAMGUBSLED-UHFFFAOYSA-N	0	0	128.091	-1.781	10	30		AAEERN
[NH2+]=C1N[C@@H](C=O)[C@H](C(=O)[O-])N1	39063133	169171495	/nfs/dbraw/zinc/17/14/95/169171495.db2.gz	JIJQOOYBYDZQKI-STHAYSLISA-N	0	0	157.129	-2.075	10	30		AAEERN
NCC[NH2+][C@@H](CS)C(=O)[O-]	34283619	169189243	/nfs/dbraw/zinc/18/92/43/169189243.db2.gz	JDPJOMBMWZQSCY-BYPYZUCNSA-N	0	0	164.230	-1.082	10	30		AAEERN
[NH3+]C[C@H](O)C/C(=N/O)C(=O)[O-]	39058293	169212774	/nfs/dbraw/zinc/21/27/74/169212774.db2.gz	LRXIHGULRCOXMN-RKERYQBXSA-N	0	0	162.145	-1.389	10	30		AAEERN
[NH3+]C[C@H](O)CC(=NO)C(=O)[O-]	255986125	169212983	/nfs/dbraw/zinc/21/29/83/169212983.db2.gz	LRXIHGULRCOXMN-GSVOUGTGSA-N	0	0	162.145	-1.389	10	30		AAEERN
[NH3+]C[C@H](O)c1nnc(C#CC(=O)[O-])o1	83342628	169213937	/nfs/dbraw/zinc/21/39/37/169213937.db2.gz	BWJIXOVYMSLHOQ-BYPYZUCNSA-N	0	0	197.150	-1.502	10	30		AAEERN
NN=C[C@H](O)[C@@H](O)[C@@H](O)CO	255968755	169233682	/nfs/dbraw/zinc/23/36/82/169233682.db2.gz	DDYSEMXAEFWYGX-VAYJURFESA-N	0	0	164.161	-2.994	10	30		AAEERN
NN=C[C@H](O)[C@H](O)[C@@H](O)CO	255968757	169234167	/nfs/dbraw/zinc/23/41/67/169234167.db2.gz	DDYSEMXAEFWYGX-YUPRTTJUSA-N	0	0	164.161	-2.994	10	30		AAEERN
NN=C[C@H](O)[C@H](O)[C@H](O)CO	255968754	169234183	/nfs/dbraw/zinc/23/41/83/169234183.db2.gz	DDYSEMXAEFWYGX-LMVFSUKVSA-N	0	0	164.161	-2.994	10	30		AAEERN
NN=C[C@H](O)[C@@H](O)[C@H](O)CO	255968756	169234222	/nfs/dbraw/zinc/23/42/22/169234222.db2.gz	DDYSEMXAEFWYGX-VPENINKCSA-N	0	0	164.161	-2.994	10	30		AAEERN
NNC[C@@H]1CO1	62714984	169236451	/nfs/dbraw/zinc/23/64/51/169236451.db2.gz	RCYPXVCYMDSECE-GSVOUGTGSA-N	0	0	88.110	-1.152	10	30		AAEERN
NNC[C@H]1CO1	62714981	169237087	/nfs/dbraw/zinc/23/70/87/169237087.db2.gz	RCYPXVCYMDSECE-VKHMYHEASA-N	0	0	88.110	-1.152	10	30		AAEERN
NS(=O)(=O)N=C1NCCN1	39121675	169240443	/nfs/dbraw/zinc/24/04/43/169240443.db2.gz	NGBLDKLTVQMVHF-UHFFFAOYSA-N	0	0	164.190	-2.261	10	30		AAEERN
NS(=O)(=O)N=C1NCCO1	39121673	169240547	/nfs/dbraw/zinc/24/05/47/169240547.db2.gz	DZVNFECQEPNTMT-UHFFFAOYSA-N	0	0	165.174	-1.834	10	30	in-vitro	AAEERN
[NH3+][C@@H](C=O)CC(=O)[O-]	6360527	169243063	/nfs/dbraw/zinc/24/30/63/169243063.db2.gz	CGJJPOYORMGCGE-GSVOUGTGSA-N	0	0	117.104	-1.013	10	30		AAEERN
N[C@@H](C=O)[C@@H](O)[C@H](O)CO	100113419	169243137	/nfs/dbraw/zinc/24/31/37/169243137.db2.gz	RNZJRDIKDNXKIJ-VPENINKCSA-N	0	0	149.146	-2.773	10	30		AAEERN
[NH3+][C@@H](CC#CCO)C(=O)[O-]	13353105	169243336	/nfs/dbraw/zinc/24/33/36/169243336.db2.gz	HAPOKOYCNZZHNP-YFKPBYRVSA-N	0	0	143.142	-1.216	10	30		AAEERN
[NH3+][C@@H](CCC(=O)[O-])C(=O)NO	13539539	169243447	/nfs/dbraw/zinc/24/34/47/169243447.db2.gz	BSXJLFQCFQUUQC-VKHMYHEASA-N	0	0	162.145	-1.316	10	30		AAEERN
N[C@@H](C=O)[C@@H](O)[C@H](O)[C@@H](O)CO	33838178	169243679	/nfs/dbraw/zinc/24/36/79/169243679.db2.gz	FZHXIRIBWMQPQF-UNTFVMJOSA-N	0	0	179.172	-3.412	10	30		AAEERN
N[C@@H](C=O)[C@@H](O)C=O	34874692	169243748	/nfs/dbraw/zinc/24/37/48/169243748.db2.gz	HWBAZNKIRINOKC-IMJSIDKUSA-N	0	0	117.104	-1.928	10	30		AAEERN
N[C@@H](CS)C(=O)OCCO	39058475	169246592	/nfs/dbraw/zinc/24/65/92/169246592.db2.gz	VLIHNGMXUIJCTK-BYPYZUCNSA-N	0	0	165.214	-1.221	10	30		AAEERN
[NH3+][C@@H](Cc1cnc[nH]1)C(=O)NO	2028455	169247201	/nfs/dbraw/zinc/24/72/01/169247201.db2.gz	PPWCINXVCQTKJR-YFKPBYRVSA-N	0	0	170.172	-1.215	10	30		AAEERN
[NH3+][C@@H](C[C@@H](O)C=O)C(=O)[O-]	895960	169247712	/nfs/dbraw/zinc/24/77/12/169247712.db2.gz	XCXUZPXOFFRGGP-DMTCNVIQSA-N	0	0	147.130	-1.652	10	30	endogenous,in-man	AAEERN
N[C@@H]1CN(O)C1=O	39118186	169257048	/nfs/dbraw/zinc/25/70/48/169257048.db2.gz	WIPRZRRNYWZHTF-UWTATZPHSA-N	0	0	102.093	-1.455	10	30		AAEERN
[NH3+][C@H](C=O)CC(=O)[O-]	6360492	169263168	/nfs/dbraw/zinc/26/31/68/169263168.db2.gz	CGJJPOYORMGCGE-VKHMYHEASA-N	0	0	117.104	-1.013	10	30	in-vitro	AAEERN
N[C@H](C=O)[C@H](O)[C@H](O)CO	5132011	169263260	/nfs/dbraw/zinc/26/32/60/169263260.db2.gz	RNZJRDIKDNXKIJ-WDCZJNDASA-N	0	0	149.146	-2.773	10	30	in-vitro	AAEERN
N[C@H](C=O)[C@@H](O)C=O	34874693	169263696	/nfs/dbraw/zinc/26/36/96/169263696.db2.gz	HWBAZNKIRINOKC-DMTCNVIQSA-N	0	0	117.104	-1.928	10	30		AAEERN
[NH3+][C@H](CC(=O)[O-])C(=O)NO	13507032	169264272	/nfs/dbraw/zinc/26/42/72/169264272.db2.gz	GBEKONQCRZCCRM-UWTATZPHSA-N	0	0	148.118	-1.706	10	30		AAEERN
[NH3+][C@H](CC#CCO)C(=O)[O-]	13353109	169264296	/nfs/dbraw/zinc/26/42/96/169264296.db2.gz	HAPOKOYCNZZHNP-RXMQYKEDSA-N	0	0	143.142	-1.216	10	30		AAEERN
N[C@H]1CN(O)C1=O	39118184	169277143	/nfs/dbraw/zinc/27/71/43/169277143.db2.gz	WIPRZRRNYWZHTF-REOHCLBHSA-N	0	0	102.093	-1.455	10	30		AAEERN
[NH3+][C@H]1CN(OS(=O)(=O)[O-])C1=O	82874637	169277585	/nfs/dbraw/zinc/27/75/85/169277585.db2.gz	AHVCXHVHEVXQMO-REOHCLBHSA-N	0	0	182.157	-2.110	10	30		AAEERN
Nc1ccn(CC#CCO)c(=O)n1	6584769	169299442	/nfs/dbraw/zinc/29/94/42/169299442.db2.gz	IWKHNPUWJPHSEH-UHFFFAOYSA-N	0	0	179.179	-1.179	10	30		AAEERN
Nc1cn(CC(=O)NO)cn1	36438431	169300584	/nfs/dbraw/zinc/30/05/84/169300584.db2.gz	CQQGYYCDNAAKJF-UHFFFAOYSA-N	0	0	156.145	-1.029	10	30		AAEERN
Nc1n[nH]c(C(=O)NO)n1	69635567	169304639	/nfs/dbraw/zinc/30/46/39/169304639.db2.gz	KOJIMGPCGJBKSS-UHFFFAOYSA-N	0	0	143.106	-1.494	10	30		AAEERN
Nc1nc2c(ncn2CC=O)c(=O)[nH]1	82388472	169306373	/nfs/dbraw/zinc/30/63/73/169306373.db2.gz	JNIHYGIKJZUSKJ-UHFFFAOYSA-N	0	0	193.166	-1.099	10	30		AAEERN
Nc1nc2ncn(CC=O)c2c(=O)[nH]1	5117715	169307547	/nfs/dbraw/zinc/30/75/47/169307547.db2.gz	GWIQUBKMOOZLKY-UHFFFAOYSA-N	0	0	193.166	-1.099	10	30		AAEERN
Nc1no[n+]([O-])c1C(=O)NO	39060403	169311949	/nfs/dbraw/zinc/31/19/49/169311949.db2.gz	DWMBBAJKUYMBLR-UHFFFAOYSA-N	0	0	160.089	-1.991	10	30		AAEERN
Nc1nonc1C(=O)NO	5344147	169312302	/nfs/dbraw/zinc/31/23/02/169312302.db2.gz	QXFHVKPREMEVAW-UHFFFAOYSA-N	0	0	144.090	-1.229	10	30		AAEERN
O/N=C1C(=N/O)/[C@H](O)[C@H]/1O	100012333	169313788	/nfs/dbraw/zinc/31/37/88/169313788.db2.gz	AMKYEGANWAQCJT-WJPPGCGTSA-N	0	0	146.102	-1.618	10	30		AAEERN
O/N=C1C(=N/O)/[C@@H](O)[C@@H]/1O	100012337	169314135	/nfs/dbraw/zinc/31/41/35/169314135.db2.gz	AMKYEGANWAQCJT-NQAIBHAKSA-N	0	0	146.102	-1.618	10	30		AAEERN
O/N=C1C(=N/O)/[C@@H](O)[C@H]/1O	100012330	169314263	/nfs/dbraw/zinc/31/42/63/169314263.db2.gz	AMKYEGANWAQCJT-CZDSBCKCSA-N	0	0	146.102	-1.618	10	30		AAEERN
O/N=C1\CN/C(=N/O)CN1	4742507	169315191	/nfs/dbraw/zinc/31/51/91/169315191.db2.gz	HZPJLMASMMJCQN-UHFFFAOYSA-N	0	0	144.134	-1.245	10	30		AAEERN
O=C(NO)[C@H](O)[C@H](O)CO	5830336	169330448	/nfs/dbraw/zinc/33/04/48/169330448.db2.gz	SJYJPXDRLWCEKB-PWNYCUMCSA-N	0	0	151.118	-2.794	10	30	in-vitro	AAEERN
O=C([O-])C=NNC1=[NH+]CCN1	28247761	169335264	/nfs/dbraw/zinc/33/52/64/169335264.db2.gz	RPKRHPJQAAKFDZ-BAQGIRSFSA-N	0	0	156.145	-1.394	10	30		AAEERN
O=C([O-])[C@@H](CS)[NH2+]CO	141727144	169345381	/nfs/dbraw/zinc/34/53/81/169345381.db2.gz	ZIDILUZYDYKOJK-GSVOUGTGSA-N	0	0	151.187	-1.091	10	30		AAEERN
O=C([O-])[C@H](CS)[NH2+]CO	39057568	169351031	/nfs/dbraw/zinc/35/10/31/169351031.db2.gz	ZIDILUZYDYKOJK-VKHMYHEASA-N	0	0	151.187	-1.091	10	30		AAEERN
O=C1C(CO)C[C@H](O)C(=O)[C@@H]1O	146109438	169365824	/nfs/dbraw/zinc/36/58/24/169365824.db2.gz	DEJZWTDEKQRWLD-JSKYLQRQSA-N	0	0	174.152	-2.430	10	30		AAEERN
O=C1C[C@@H](CO)O[C@@H](O)C1=O	100103756	169365831	/nfs/dbraw/zinc/36/58/31/169365831.db2.gz	AQIPVFCUWIHXMY-BBIVZNJYSA-N	0	0	160.125	-1.293	10	30		AAEERN
O=C1C(CO)C[C@@H](O)C(=O)[C@H]1O	105562225	169365844	/nfs/dbraw/zinc/36/58/44/169365844.db2.gz	DEJZWTDEKQRWLD-QXRNQMCJSA-N	0	0	174.152	-2.430	10	30		AAEERN
O=C1C(CO)C[C@H](O)C(=O)[C@H]1O	14811303	169365872	/nfs/dbraw/zinc/36/58/72/169365872.db2.gz	DEJZWTDEKQRWLD-QTSITTDLSA-N	0	0	174.152	-2.430	10	30		AAEERN
O=C1C(CO)C[C@H](O)C(=O)[C@@H]1O	199284813	169365896	/nfs/dbraw/zinc/36/58/96/169365896.db2.gz	DEJZWTDEKQRWLD-UBKIQSJTSA-N	0	0	174.152	-2.430	10	30		AAEERN
O=C1C(CO)=CC(=O)[C@@H]2O[C@H]12	111485834	169365928	/nfs/dbraw/zinc/36/59/28/169365928.db2.gz	PLELZLHJHUZIGY-NKWVEPMBSA-N	0	0	154.121	-1.176	10	30	biogenic	AAEERN
O=C1C[C@@H](CO)O[C@H](O)C1=O	100103757	169365986	/nfs/dbraw/zinc/36/59/86/169365986.db2.gz	AQIPVFCUWIHXMY-DZSWIPIPSA-N	0	0	160.125	-1.293	10	30		AAEERN
O=C1C[C@H](CO)O[C@@H](O)C1=O	100103759	169366010	/nfs/dbraw/zinc/36/60/10/169366010.db2.gz	AQIPVFCUWIHXMY-AWFVSMACSA-N	0	0	160.125	-1.293	10	30		AAEERN
O=C1C(CO)C[C@@H](O)C(=O)[C@H]1O	14811301	169366038	/nfs/dbraw/zinc/36/60/38/169366038.db2.gz	DEJZWTDEKQRWLD-PIYBLCFFSA-N	0	0	174.152	-2.430	10	30		AAEERN
O=C1C[C@H](CO)O[C@H](O)C1=O	100103761	169366064	/nfs/dbraw/zinc/36/60/64/169366064.db2.gz	AQIPVFCUWIHXMY-CVYQJGLWSA-N	0	0	160.125	-1.293	10	30		AAEERN
O=C1C(CO)=C[C@H](O)[C@H]2O[C@@H]12	5566486	169366072	/nfs/dbraw/zinc/36/60/72/169366072.db2.gz	VTLJDPHPVHSVGR-JHYUDYDFSA-N	0	0	156.137	-1.384	10	30		AAEERN
O=C1C=C2NC[C@H](O)C2=CC1=O	100522763	169366493	/nfs/dbraw/zinc/36/64/93/169366493.db2.gz	LXXQZMIOKXLXPT-QMMMGPOBSA-N	0	0	165.148	-1.087	10	30		AAEERN
O=C1C=CC(=O)[C@]2(CO)O[C@H]12	1559093	169366574	/nfs/dbraw/zinc/36/65/74/169366574.db2.gz	FFOJSSDGFHKQPY-RQJHMYQMSA-N	0	0	154.121	-1.176	10	30		AAEERN
O=C1C=CCO[C@]1(O)CO	14455321	169366760	/nfs/dbraw/zinc/36/67/60/169366760.db2.gz	FUJVJJBVXLPRQJ-ZCFIWIBFSA-N	0	0	144.126	-1.177	10	30	in-vitro	AAEERN
O=C1C=CCO[C@]1(O)C(O)O	5133319	169366787	/nfs/dbraw/zinc/36/67/87/169366787.db2.gz	CCBGJZIXYONESN-LURJTMIESA-N	0	0	160.125	-1.859	10	30		AAEERN
O=C1C=C2NC[C@@H](O)C2=CC1=O	100522765	169366848	/nfs/dbraw/zinc/36/68/48/169366848.db2.gz	LXXQZMIOKXLXPT-MRVPVSSYSA-N	0	0	165.148	-1.087	10	30	in-vitro	AAEERN
O=C1C=CCO[C@@]1(O)CO	14455322	169366871	/nfs/dbraw/zinc/36/68/71/169366871.db2.gz	FUJVJJBVXLPRQJ-LURJTMIESA-N	0	0	144.126	-1.177	10	30	in-vitro	AAEERN
O=C1C=CCO[C@@]1(O)C(O)O	5133314	169367053	/nfs/dbraw/zinc/36/70/53/169367053.db2.gz	CCBGJZIXYONESN-ZCFIWIBFSA-N	0	0	160.125	-1.859	10	30		AAEERN
O=C1C=CC(=O)[C@@]2(CO)O[C@@H]12	1559092	169367204	/nfs/dbraw/zinc/36/72/04/169367204.db2.gz	FFOJSSDGFHKQPY-NKWVEPMBSA-N	0	0	154.121	-1.176	10	30		AAEERN
O=C1C=C[C@H](O)O[C@H]1CO	39061355	169367404	/nfs/dbraw/zinc/36/74/04/169367404.db2.gz	NSJVIVKHQZLLFB-NTSWFWBYSA-N	0	0	144.126	-1.179	10	30		AAEERN
O=C1C=C[C@H](O)[C@@]1(O)CO	1568247	169367571	/nfs/dbraw/zinc/36/75/71/169367571.db2.gz	NCKMZWFKQTWDTD-NJGYIYPDSA-N	0	0	144.126	-1.790	10	30	in-vitro	AAEERN
O=C1C=C[C@H](O)O[C@@H]1CO	38282056	169367632	/nfs/dbraw/zinc/36/76/32/169367632.db2.gz	NSJVIVKHQZLLFB-PHDIDXHHSA-N	0	0	144.126	-1.179	10	30		AAEERN
O=C1C=C[C@H](O)C[C@@]1(O)CCO	13327635	169367806	/nfs/dbraw/zinc/36/78/06/169367806.db2.gz	ZNHAIJGMZCDGLQ-XPUUQOCRSA-N	0	0	172.180	-1.010	10	30		AAEERN
O=C1C=C[C@@H](O)O[C@@H]1CO	38282055	169367896	/nfs/dbraw/zinc/36/78/96/169367896.db2.gz	NSJVIVKHQZLLFB-RITPCOANSA-N	0	0	144.126	-1.179	10	30		AAEERN
O=C1C=C[C@@H](O)O[C@H]1CO	39061353	169367934	/nfs/dbraw/zinc/36/79/34/169367934.db2.gz	NSJVIVKHQZLLFB-WDSKDSINSA-N	0	0	144.126	-1.179	10	30		AAEERN
O=C1C=C[C@](O)(CO)OC1	196412003	169367982	/nfs/dbraw/zinc/36/79/82/169367982.db2.gz	RGCSDTXDIBGXMG-ZCFIWIBFSA-N	0	0	144.126	-1.177	10	30		AAEERN
O=C1C=C[C@@](O)(CO)OC1	196412011	169368028	/nfs/dbraw/zinc/36/80/28/169368028.db2.gz	RGCSDTXDIBGXMG-LURJTMIESA-N	0	0	144.126	-1.177	10	30		AAEERN
O=C1CCNC(=O)/C1=N\O	39049933	169374163	/nfs/dbraw/zinc/37/41/63/169374163.db2.gz	OEFLUNBCLHBHRZ-DAXSKMNVSA-N	0	0	142.114	-1.094	10	30		AAEERN
O=C1CC[C@H](C(=O)NO)N1	5133423	169375888	/nfs/dbraw/zinc/37/58/88/169375888.db2.gz	ANPFIWMQFQGGFQ-GSVOUGTGSA-N	0	0	144.130	-1.230	10	30		AAEERN
O=C1CNC(=O)C1=CNCCCO	100466086	169377365	/nfs/dbraw/zinc/37/73/65/169377365.db2.gz	ROACLANLKSXMAQ-GQCTYLIASA-N	0	0	184.195	-1.459	10	30		AAEERN
O=C1CNC(=O)C1=CNCCO	100466469	169377418	/nfs/dbraw/zinc/37/74/18/169377418.db2.gz	VFIUJRKDPBDSKL-HWKANZROSA-N	0	0	170.168	-1.849	10	30		AAEERN
O=C1CNC(=O)C1=CNCCCO	100466082	169377521	/nfs/dbraw/zinc/37/75/21/169377521.db2.gz	ROACLANLKSXMAQ-XQRVVYSFSA-N	0	0	184.195	-1.459	10	30		AAEERN
O=C1CN(O)C(=O)CN1	39095728	169377785	/nfs/dbraw/zinc/37/77/85/169377785.db2.gz	ADVNFRJYCXIMSD-UHFFFAOYSA-N	0	0	130.103	-1.666	10	30		AAEERN
O=C1CNC(=O)[C@@H](CCS)N1	45814330	169378283	/nfs/dbraw/zinc/37/82/83/169378283.db2.gz	BXRKUUUJRQQYAG-SCSAIBSYSA-N	0	0	174.225	-1.079	10	30		AAEERN
O=C1CNCN1O	13911229	169378460	/nfs/dbraw/zinc/37/84/60/169378460.db2.gz	PAQPVNMFUTZAOU-UHFFFAOYSA-N	0	0	102.093	-1.235	10	30		AAEERN
O=C1CNC(=O)[C@H](CCS)N1	45814333	169378572	/nfs/dbraw/zinc/37/85/72/169378572.db2.gz	BXRKUUUJRQQYAG-BYPYZUCNSA-N	0	0	174.225	-1.079	10	30		AAEERN
O=C1CNC(=O)N1O	5133256	169378999	/nfs/dbraw/zinc/37/89/99/169378999.db2.gz	RXDGHXQROICYMR-UHFFFAOYSA-N	0	0	116.076	-1.073	10	30		AAEERN
O=C1COC(=O)[C@@H](CS)N1	39058232	169380002	/nfs/dbraw/zinc/38/00/02/169380002.db2.gz	INBWTRAPSGSVLB-GSVOUGTGSA-N	0	0	161.182	-1.042	10	30		AAEERN
O=CC1=C(O)C(=O)N[C@H]1O	39061249	169388105	/nfs/dbraw/zinc/38/81/05/169388105.db2.gz	QBSHBZZBYDYWOL-QPHDTYRISA-N	0	0	143.098	-1.554	10	30		AAEERN
O=CC1=C(O)C(=O)N[C@@H]1O	39061251	169389853	/nfs/dbraw/zinc/38/98/53/169389853.db2.gz	QBSHBZZBYDYWOL-ROFOPDMZSA-N	0	0	143.098	-1.554	10	30		AAEERN
O=C1[C@@H](CO)NCN1O	29210901	169392796	/nfs/dbraw/zinc/39/27/96/169392796.db2.gz	SNPBDHTVOXAUPF-GSVOUGTGSA-N	0	0	132.119	-1.874	10	30		AAEERN
O=C1[C@H](CO)NCN1O	29210896	169393274	/nfs/dbraw/zinc/39/32/74/169393274.db2.gz	SNPBDHTVOXAUPF-VKHMYHEASA-N	0	0	132.119	-1.874	10	30		AAEERN
O=CC(CO)CO	5112808	169395556	/nfs/dbraw/zinc/39/55/56/169395556.db2.gz	SHAAIYJHUTYDST-UHFFFAOYSA-N	0	0	104.105	-1.214	10	30		AAEERN
O=CC(CO)(CO)CO	5178439	169395610	/nfs/dbraw/zinc/39/56/10/169395610.db2.gz	JCQKQWAONVEFJC-UHFFFAOYSA-N	0	0	134.131	-1.851	10	30		AAEERN
O=CC1([C@H](O)[C@H](O)CO)CC1	39060613	169395809	/nfs/dbraw/zinc/39/58/09/169395809.db2.gz	NBEMJVHFEPOILC-PHDIDXHHSA-N	0	0	160.169	-1.320	10	30		AAEERN
O=CC(O)O	111389183	169395965	/nfs/dbraw/zinc/39/59/65/169395965.db2.gz	ROUFUEVOXWOSOA-UHFFFAOYSA-N	0	0	76.051	-1.504	10	30		AAEERN
O=CCNC=O	34375462	169396306	/nfs/dbraw/zinc/39/63/06/169396306.db2.gz	HQJXAPWUFPJMDL-UHFFFAOYSA-N	0	0	87.078	-1.069	10	30		AAEERN
O=CCN(CCO)CCO	50141891	169396506	/nfs/dbraw/zinc/39/65/06/169396506.db2.gz	LYWLOVNPETWUDH-UHFFFAOYSA-N	0	0	147.174	-1.528	10	30		AAEERN
O=CCN1C(=O)CNC1=O	50129315	169396797	/nfs/dbraw/zinc/39/67/97/169396797.db2.gz	PVZBNAPLTZMOGK-UHFFFAOYSA-N	0	0	142.114	-1.263	10	30		AAEERN
O=CCN1CC[C@H](O)[C@@H]1C=O	38582595	169396803	/nfs/dbraw/zinc/39/68/03/169396803.db2.gz	XOFQCECLOOJTDA-BQBZGAKWSA-N	0	0	157.169	-1.181	10	30		AAEERN
O=CCN1C(=O)COCC1=O	50131294	169396886	/nfs/dbraw/zinc/39/68/86/169396886.db2.gz	GOGYEKVDJWQBRS-UHFFFAOYSA-N	0	0	157.125	-1.429	10	30		AAEERN
O=CCN1CCN(CCO)CC1	50132218	169397019	/nfs/dbraw/zinc/39/70/19/169397019.db2.gz	WTHCQNBVQORLRQ-UHFFFAOYSA-N	0	0	172.228	-1.205	10	30		AAEERN
O=CCS(=O)(=O)CC=O	39255152	169397730	/nfs/dbraw/zinc/39/77/30/169397730.db2.gz	WAQXSSXMCPGQBD-UHFFFAOYSA-N	0	0	150.155	-1.201	10	30		AAEERN
O=CN1CCN(O)C(=O)C1	39061430	169398352	/nfs/dbraw/zinc/39/83/52/169398352.db2.gz	YVDSMJPHWFPENE-UHFFFAOYSA-N	0	0	144.130	-1.324	10	30		AAEERN
O=C[C@@H](O)C[C@H](O)[C@H](O)CO	4543971	169399189	/nfs/dbraw/zinc/39/91/89/169399189.db2.gz	KDSPLKNONIUZSZ-HCWXCVPCSA-N	0	0	164.157	-2.350	10	30		AAEERN
O=CC1=C(O)C(=O)N[C@@H]1O	100208881	169399205	/nfs/dbraw/zinc/39/92/05/169399205.db2.gz	DMIZUUWHIADKDK-VVJJHMBFSA-N	0	0	143.098	-2.181	10	30		AAEERN
O=C[C@@H](O)C[C@@H](O)[C@H](O)CO	4543972	169399394	/nfs/dbraw/zinc/39/93/94/169399394.db2.gz	KDSPLKNONIUZSZ-KVQBGUIXSA-N	0	0	164.157	-2.350	10	30		AAEERN
O=C[C@@H](O)C[C@@H](O)CO	139640649	169399414	/nfs/dbraw/zinc/39/94/14/169399414.db2.gz	GKHJPQPGKIAEJO-CRCLSJGQSA-N	0	0	134.131	-1.711	10	30		AAEERN
O=C[C@@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O	4097114	169399527	/nfs/dbraw/zinc/39/95/27/169399527.db2.gz	UYUXSRADSPPKRZ-MGCNEYSASA-N	0	0	176.124	-2.807	10	30	in-vitro	AAEERN
O=CC1=C(O)C(=O)N[C@H]1O	100208875	169399552	/nfs/dbraw/zinc/39/95/52/169399552.db2.gz	DMIZUUWHIADKDK-FONMRSAGSA-N	0	0	143.098	-2.181	10	30		AAEERN
O=C[C@@H](O)[C@@H]1OC(=O)[C@@H](O)[C@@H]1O	11616543	169399576	/nfs/dbraw/zinc/39/95/76/169399576.db2.gz	UYUXSRADSPPKRZ-STGXQOJASA-N	0	0	176.124	-2.807	10	30		AAEERN
O=C[C@@H](O)C[C@H](O)CO	59220515	169399790	/nfs/dbraw/zinc/39/97/90/169399790.db2.gz	GKHJPQPGKIAEJO-WHFBIAKZSA-N	0	0	134.131	-1.711	10	30		AAEERN
O=C[C@@H](O)C[C@H](O)[C@@H](O)CO	86862953	169399821	/nfs/dbraw/zinc/39/98/21/169399821.db2.gz	KDSPLKNONIUZSZ-ZLUOBGJFSA-N	0	0	164.157	-2.350	10	30		AAEERN
O=C[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	36533525	169399959	/nfs/dbraw/zinc/39/99/59/169399959.db2.gz	LKAPTZKZHMOIRE-BGPJRJDNSA-N	0	0	162.141	-2.333	10	30		AAEERN
O=C[C@H](O)/C(=C\F)[C@@H](O)[C@@H](O)CO	255971913	169399964	/nfs/dbraw/zinc/39/99/64/169399964.db2.gz	FLTGKRAXBIHWTK-COYDPUSNSA-N	0	0	194.158	-1.886	10	30		AAEERN
O=C[C@H](O)[C@@H](O)C[C@@H](O)CO	143430987	169399986	/nfs/dbraw/zinc/39/99/86/169399986.db2.gz	FRJOXJBNQDZEBI-SRQIZXRXSA-N	0	0	164.157	-2.350	10	30		AAEERN
O=CC1=C(O)C[C@@H](CO)O1	100099968	169401330	/nfs/dbraw/zinc/40/13/30/169401330.db2.gz	OWZVFWUNUFWSQB-UJURSFKZSA-N	0	0	144.126	-1.096	10	30		AAEERN
O=C[C@H]1OCCOC[C@@H]1O	23701209	169401668	/nfs/dbraw/zinc/40/16/68/169401668.db2.gz	IAVUWVNWPCZITB-NTSWFWBYSA-N	0	0	146.142	-1.038	10	30		AAEERN
OC[C@@H]1N/C(=N\O)[C@@H](O)[C@@H](O)[C@@H]1O	12501976	169433040	/nfs/dbraw/zinc/43/30/40/169433040.db2.gz	VBXHGXTYZGYTQG-QTBDOELSSA-N	0	0	192.171	-3.179	10	30		AAEERN
OC[C@@H]1O[C@@H](S)[C@@H](O)[C@H](O)[C@H]1O	22066948	169434008	/nfs/dbraw/zinc/43/40/08/169434008.db2.gz	JUSMHIGDXPKSID-QYESYBIKSA-N	0	0	196.224	-2.284	10	30		AAEERN
OC[C@H]1N/C(=N/O)[C@H](O)[C@@H](O)[C@@H]1O	12501982	169436368	/nfs/dbraw/zinc/43/63/68/169436368.db2.gz	VBXHGXTYZGYTQG-SQOUGZDYSA-N	0	0	192.171	-3.179	10	30	in-vivo	AAEERN
OC[C@H]1O[C@@H](S)[C@@H](O)[C@H](O)[C@H]1O	22066951	169436632	/nfs/dbraw/zinc/43/66/32/169436632.db2.gz	JUSMHIGDXPKSID-RDQKPOQOSA-N	0	0	196.224	-2.284	10	30		AAEERN
N#C[C@H](NC(N)=O)C(N)=O	1723933	171002228	/nfs/dbraw/zinc/00/22/28/171002228.db2.gz	PVCDOWQWFDWKHD-REOHCLBHSA-N	0	0	142.118	-1.968	10	30		AAEERN
N#CC(CC(N)=O)C(N)=O	2036316	171004459	/nfs/dbraw/zinc/00/44/59/171004459.db2.gz	KFGCMPFWBITUSK-GSVOUGTGSA-N	0	0	141.130	-1.513	10	30		AAEERN
O=C1C=C([C@H](O)CO)OC1	3644504	171009429	/nfs/dbraw/zinc/00/94/29/171009429.db2.gz	ZKKWNLUNMKLFKO-RXMQYKEDSA-N	0	0	144.126	-1.177	10	30		AAEERN
N#CCNC(=O)[C@@H]1CCC(=O)N1	3599632	171009437	/nfs/dbraw/zinc/00/94/37/171009437.db2.gz	FYCHIMHKWHKPSA-YFKPBYRVSA-N	0	0	167.168	-1.095	10	30		AAEERN
N#CCNC(=O)[C@H]1CCC(=O)N1	3599631	171009496	/nfs/dbraw/zinc/00/94/96/171009496.db2.gz	FYCHIMHKWHKPSA-RXMQYKEDSA-N	0	0	167.168	-1.095	10	30		AAEERN
O=[N+]([O-])N=C1N[C@H]2OCCO[C@@H]2N1	4301362	171012206	/nfs/dbraw/zinc/01/22/06/171012206.db2.gz	IASYCZHFRDOMIH-IMJSIDKUSA-N	0	0	188.143	-1.574	10	30		AAEERN
O=[N+]([O-])N=C1N[C@@H]2OCCO[C@H]2N1	4301355	171012436	/nfs/dbraw/zinc/01/24/36/171012436.db2.gz	IASYCZHFRDOMIH-QWWZWVQMSA-N	0	0	188.143	-1.574	10	30		AAEERN
O=[N+]([O-])N=C1NCN([N+](=O)[O-])CN1	5290461	171016467	/nfs/dbraw/zinc/01/64/67/171016467.db2.gz	ZZTAIADKUHXVCI-UHFFFAOYSA-N	0	0	190.119	-1.864	10	30		AAEERN
C#CCNC(=O)C[NH2+][C@@H](C)C(=O)[O-]	35388779	171020356	/nfs/dbraw/zinc/02/03/56/171020356.db2.gz	WYPCNZIEULQJEI-LURJTMIESA-N	0	0	184.195	-1.202	10	30		AAEERN
C#CCNC(=O)C[NH2+][C@H](C)C(=O)[O-]	35388781	171020619	/nfs/dbraw/zinc/02/06/19/171020619.db2.gz	WYPCNZIEULQJEI-ZCFIWIBFSA-N	0	0	184.195	-1.202	10	30		AAEERN
[NH3+]CC(=O)N[C@H](CS)C(=O)[O-]	8577155	171021603	/nfs/dbraw/zinc/02/16/03/171021603.db2.gz	MFBYPDKTAJXHNI-GSVOUGTGSA-N	0	0	178.213	-1.556	10	30	endogenous,in-man	AAEERN
O=C1C=C(CO)[C@H](O)[C@H]2O[C@@H]12	13553993	171028161	/nfs/dbraw/zinc/02/81/61/171028161.db2.gz	RZGZRGXCPXHJFW-LYFYHCNISA-N	0	0	156.137	-1.384	10	30		AAEERN
C#CCNC(=O)[C@@H](N)CC(N)=O	37481853	171033036	/nfs/dbraw/zinc/03/30/36/171033036.db2.gz	NYVSOUIXYIUDKH-YFKPBYRVSA-N	0	0	169.184	-2.062	10	30		AAEERN
C#CCNC(=O)[C@H](N)CC(N)=O	37481852	171033086	/nfs/dbraw/zinc/03/30/86/171033086.db2.gz	NYVSOUIXYIUDKH-RXMQYKEDSA-N	0	0	169.184	-2.062	10	30		AAEERN
CN1C(=O)C(=O)N(CC#N)C1=O	20296437	171038708	/nfs/dbraw/zinc/03/87/08/171038708.db2.gz	SRQAAHQJLKAXRC-UHFFFAOYSA-N	0	0	167.124	-1.069	10	30		AAEERN
CN1C(=O)C(=O)N(C[C@H]2CO2)C1=O	20296410	171038777	/nfs/dbraw/zinc/03/87/77/171038777.db2.gz	MXTDCSFEWAFJNE-BYPYZUCNSA-N	0	0	184.151	-1.194	10	30		AAEERN
CN1C(=O)C(=O)N(C[C@@H]2CO2)C1=O	20296409	171038983	/nfs/dbraw/zinc/03/89/83/171038983.db2.gz	MXTDCSFEWAFJNE-SCSAIBSYSA-N	0	0	184.151	-1.194	10	30		AAEERN
[NH2+]=C(NO)NCC(=O)[O-]	28244789	171047556	/nfs/dbraw/zinc/04/75/56/171047556.db2.gz	QJADCXYTCUMVKH-UHFFFAOYSA-N	0	0	133.107	-1.636	10	30		AAEERN
NC(N)=NC(=O)[C@@H]1CCCO1	33754811	171051236	/nfs/dbraw/zinc/05/12/36/171051236.db2.gz	VCJMHPJMEHOBCT-BYPYZUCNSA-N	0	0	157.173	-1.035	10	30		AAEERN
O=[N+]([O-])N=C1NCNCN1	33717945	171051357	/nfs/dbraw/zinc/05/13/57/171051357.db2.gz	PNACCAKLUDPAEF-UHFFFAOYSA-N	0	0	145.122	-1.769	10	30		AAEERN
NCC(=O)ON	33639749	171051423	/nfs/dbraw/zinc/05/14/23/171051423.db2.gz	QRCJVAADFAROKA-UHFFFAOYSA-N	0	0	90.082	-1.638	10	30		AAEERN
N#C[C@@H](N)[C@H](N)C#N	34291044	171054727	/nfs/dbraw/zinc/05/47/27/171054727.db2.gz	XBXQRUBOMCRRTA-QWWZWVQMSA-N	0	0	110.120	-1.312	10	30		AAEERN
N#C[C@H](N)[C@@H](N)C#N	34291046	171054901	/nfs/dbraw/zinc/05/49/01/171054901.db2.gz	XBXQRUBOMCRRTA-IMJSIDKUSA-N	0	0	110.120	-1.312	10	30		AAEERN
N#C[C@@H](N)[C@@H](N)C#N	34291043	171055153	/nfs/dbraw/zinc/05/51/53/171055153.db2.gz	XBXQRUBOMCRRTA-ZXZARUISSA-N	0	0	110.120	-1.312	10	30		AAEERN
N#CCCNCC(N)=O	34936547	171057272	/nfs/dbraw/zinc/05/72/72/171057272.db2.gz	SBSUGCOMUJJGHG-UHFFFAOYSA-N	0	0	127.147	-1.025	10	30		AAEERN
C#CCNC(=O)CO	36757683	171061794	/nfs/dbraw/zinc/06/17/94/171061794.db2.gz	WWZWOPGKMJKTRJ-UHFFFAOYSA-N	0	0	113.116	-1.272	10	30		AAEERN
CN(C)C(=O)C(=O)NCC#N	37243583	171063102	/nfs/dbraw/zinc/06/31/02/171063102.db2.gz	SVYVALAZMWGFBG-UHFFFAOYSA-N	0	0	155.157	-1.286	10	30		AAEERN
N#CCCOC(=O)[C@@H](N)CO	39058014	171068071	/nfs/dbraw/zinc/06/80/71/171068071.db2.gz	FJFQBGMCJZLQPK-YFKPBYRVSA-N	0	0	158.157	-1.237	10	30		AAEERN
O=C1COC(CO)CC1=O	39061351	171068240	/nfs/dbraw/zinc/06/82/40/171068240.db2.gz	JIBXVSFSACWYDE-ZCFIWIBFSA-N	0	0	144.126	-1.177	10	30		AAEERN
[NH2+]=C1N[C@H](C=O)[C@@H](C(=O)[O-])N1	39063135	171068739	/nfs/dbraw/zinc/06/87/39/171068739.db2.gz	JIJQOOYBYDZQKI-GBXIJSLDSA-N	0	0	157.129	-2.075	10	30		AAEERN
[NH2+]=C1N[C@H](C=O)[C@H](C(=O)[O-])N1	39063132	171068903	/nfs/dbraw/zinc/06/89/03/171068903.db2.gz	JIJQOOYBYDZQKI-PWNYCUMCSA-N	0	0	157.129	-2.075	10	30		AAEERN
NC(N=O)NC[C@@H]([NH3+])C(=O)[O-]	38476030	171069066	/nfs/dbraw/zinc/06/90/66/171069066.db2.gz	RPHCSGPGZUWMRV-UWTATZPHSA-N	0	0	162.149	-2.308	10	30		AAEERN
NCC(=O)ON1CCOCC1	39058152	171071637	/nfs/dbraw/zinc/07/16/37/171071637.db2.gz	SSHFQHNJYCRHKY-UHFFFAOYSA-N	0	0	160.173	-1.265	10	30		AAEERN
O=C1COC(CO)CC1=O	39061349	171071907	/nfs/dbraw/zinc/07/19/07/171071907.db2.gz	JIBXVSFSACWYDE-LURJTMIESA-N	0	0	144.126	-1.177	10	30		AAEERN
Nc1cc(O)cc(=O)[nH]1	39054272	171071930	/nfs/dbraw/zinc/07/19/30/171071930.db2.gz	POXYLNQWJLMCBK-UHFFFAOYSA-N	0	0	126.115	-1.125	10	30		AAEERN
O=C1C=C(CO)[C@@H](O)[C@@H]2O[C@H]12	39062957	171072502	/nfs/dbraw/zinc/07/25/02/171072502.db2.gz	RZGZRGXCPXHJFW-QYNIQEEDSA-N	0	0	156.137	-1.384	10	30		AAEERN
N#C[C@@H](N)[C@@H]1C[C@H]1C(N)=O	39063768	171072523	/nfs/dbraw/zinc/07/25/23/171072523.db2.gz	KKRFJOOBYWWXBW-UOWFLXDJSA-N	0	0	139.158	-1.041	10	30		AAEERN
N#Cc1n[nH]nc1C(N)=O	39063606	171072546	/nfs/dbraw/zinc/07/25/46/171072546.db2.gz	NYMNVVMHCRPLTL-UHFFFAOYSA-N	0	0	137.102	-1.225	10	30		AAEERN
N#Cc1nc(N)c(C(N)=O)[nH]1	39064742	171073675	/nfs/dbraw/zinc/07/36/75/171073675.db2.gz	BSCKEDSDTYBDCW-UHFFFAOYSA-N	0	0	151.129	-1.038	10	30		AAEERN
NS(=O)(=O)N=C1NCCS1	39121671	171076458	/nfs/dbraw/zinc/07/64/58/171076458.db2.gz	CFSSYZATGDLVQN-UHFFFAOYSA-N	0	0	181.242	-1.118	10	30	in-vitro	AAEERN
NC1=NC(=O)C(=NOCCO)N1	39132854	171077024	/nfs/dbraw/zinc/07/70/24/171077024.db2.gz	FUUKJARLLYHZBM-UHFFFAOYSA-N	0	0	172.144	-2.247	10	30		AAEERN
C#CCNC(=O)[C@@H]([NH3+])CCC(=O)[O-]	82962189	171087899	/nfs/dbraw/zinc/08/78/99/171087899.db2.gz	UCGAFZMIDYWZPJ-LURJTMIESA-N	0	0	184.195	-1.072	10	30		AAEERN
N#CCNC(=O)[C@@H]1C[NH2+]CCO1	43801152	171088589	/nfs/dbraw/zinc/08/85/89/171088589.db2.gz	CTMBOBKVRWQXDX-LURJTMIESA-N	0	0	169.184	-1.385	10	30		AAEERN
N#CCNC(=O)[C@H]1C[NH2+]CCO1	43801153	171088594	/nfs/dbraw/zinc/08/85/94/171088594.db2.gz	CTMBOBKVRWQXDX-ZCFIWIBFSA-N	0	0	169.184	-1.385	10	30		AAEERN
O=C1C=C(CO)C(=O)C(CO)=C1	44117692	171089045	/nfs/dbraw/zinc/08/90/45/171089045.db2.gz	QVXGJHFCHHVFRD-UHFFFAOYSA-N	0	0	168.148	-1.024	10	30		AAEERN
N#C[C@@H](N)CN1CCS(=O)CC1	45315821	171092520	/nfs/dbraw/zinc/09/25/20/171092520.db2.gz	YHFMTAGAFQMLDA-SSDOTTSWSA-N	0	0	187.268	-1.098	10	30		AAEERN
N#C[C@H](N)CN1CCS(=O)CC1	45315825	171092575	/nfs/dbraw/zinc/09/25/75/171092575.db2.gz	YHFMTAGAFQMLDA-ZETCQYMHSA-N	0	0	187.268	-1.098	10	30		AAEERN
N#C[C@H](N)CN1C(=O)CCC1=O	45323031	171092579	/nfs/dbraw/zinc/09/25/79/171092579.db2.gz	GWDDBMYSFFMAHR-YFKPBYRVSA-N	0	0	167.168	-1.014	10	30		AAEERN
N#C[C@@H](N)CN1C(=O)CCC1=O	45323028	171092700	/nfs/dbraw/zinc/09/27/00/171092700.db2.gz	GWDDBMYSFFMAHR-RXMQYKEDSA-N	0	0	167.168	-1.014	10	30		AAEERN
CN1C(=O)C(=O)N(CC=O)C1=O	50129764	171095732	/nfs/dbraw/zinc/09/57/32/171095732.db2.gz	HVAAGLFAZVVEHA-UHFFFAOYSA-N	0	0	170.124	-1.394	10	30		AAEERN
N#CCCS(=O)(=O)CC(N)=O	58256774	171100825	/nfs/dbraw/zinc/10/08/25/171100825.db2.gz	NZRSSORLUUMQEM-UHFFFAOYSA-N	0	0	176.197	-1.200	10	30		AAEERN
N#Cc1c(N)no[n+]1[O-]	59115238	171136967	/nfs/dbraw/zinc/13/69/67/171136967.db2.gz	BRUWSSMRVGSTKJ-UHFFFAOYSA-N	0	0	126.075	-1.238	10	30		AAEERN
Nc1[nH]c(=O)[nH]c(=O)c1C=O	100210625	171144284	/nfs/dbraw/zinc/14/42/84/171144284.db2.gz	ZLMVVMIFXLHKSX-REOHCLBHSA-N	0	0	155.113	-1.592	10	30		AAEERN
CC(=O)C(=O)[C@H](O)[C@@H](O)C=O	105583599	171148892	/nfs/dbraw/zinc/14/88/92/171148892.db2.gz	LZZXBAJUIKAHFT-UJURSFKZSA-N	0	0	160.125	-1.935	10	30		AAEERN
COCC(=O)N(C)C/C(N)=N/O	45059901	171152586	/nfs/dbraw/zinc/15/25/86/171152586.db2.gz	OACXAPBPDIAZKA-UHFFFAOYSA-N	0	0	175.188	-1.162	10	30		AAEERN
N#CC1=CNN[C@@H]1N	139070250	171159648	/nfs/dbraw/zinc/15/96/48/171159648.db2.gz	FPHUVYZXTYFSPH-DMTCNVIQSA-N	0	0	110.120	-1.000	10	30		AAEERN
N#CC1=CNN[C@H]1N	139070374	171159908	/nfs/dbraw/zinc/15/99/08/171159908.db2.gz	FPHUVYZXTYFSPH-QWWZWVQMSA-N	0	0	110.120	-1.000	10	30		AAEERN
C=C[C@@](O)(C[NH3+])C(=O)[O-]	75523990	171195761	/nfs/dbraw/zinc/19/57/61/171195761.db2.gz	IUSWOQONEBHIRW-RXMQYKEDSA-N	0	0	131.131	-1.053	10	30		AAEERN
CC#C[C@H](O)[C@@H]([NH3+])C(=O)[O-]	13353096	171206505	/nfs/dbraw/zinc/20/65/05/171206505.db2.gz	PCFXPXBZUKADGY-CRCLSJGQSA-N	0	0	143.142	-1.218	10	30		AAEERN
CC#C[C@@H](O)[C@@H]([NH3+])C(=O)[O-]	13353100	171206589	/nfs/dbraw/zinc/20/65/89/171206589.db2.gz	PCFXPXBZUKADGY-RFZPGFLSSA-N	0	0	143.142	-1.218	10	30		AAEERN
C=C[C@@]([NH3+])(CO)C(=O)[O-]	34075407	171212375	/nfs/dbraw/zinc/21/23/75/171212375.db2.gz	YCXPVNXHGWYYDW-RXMQYKEDSA-N	0	0	131.131	-1.053	10	30		AAEERN
O=C1C=C(CO)[C@H](O)[C@@H]2O[C@H]12	32296373	171216533	/nfs/dbraw/zinc/21/65/33/171216533.db2.gz	RZGZRGXCPXHJFW-XVMARJQXSA-N	0	0	156.137	-1.384	10	30		AAEERN
O=C1C=C([C@@H](O)CO)OC1	3644505	171220864	/nfs/dbraw/zinc/22/08/64/171220864.db2.gz	ZKKWNLUNMKLFKO-YFKPBYRVSA-N	0	0	144.126	-1.177	10	30		AAEERN
N#C[C@@H](CCC(N)=O)C(N)=O	1639650	171221132	/nfs/dbraw/zinc/22/11/32/171221132.db2.gz	OEHZJTODUAJYIU-SCSAIBSYSA-N	0	0	155.157	-1.123	10	30		AAEERN
O=C1CC[C@@H](C(=O)NO)N1	5133410	171221620	/nfs/dbraw/zinc/22/16/20/171221620.db2.gz	ANPFIWMQFQGGFQ-VKHMYHEASA-N	0	0	144.130	-1.230	10	30		AAEERN
O=c1cc(C#CCO)cnn1CO	90716264	171224609	/nfs/dbraw/zinc/22/46/09/171224609.db2.gz	MZJOETKHMBEMTK-UHFFFAOYSA-N	0	0	180.163	-1.463	10	30		AAEERN
C#CCCNS(N)(=O)=O	156145394	344080925	/nfs/dbraw/zinc/08/09/25/344080925.db2.gz	KCLFVUOUFVKSDV-UHFFFAOYSA-N	0	0	148.187	-1.197	10	30		AAEERN
CC#CCNS(N)(=O)=O	160574685	344170281	/nfs/dbraw/zinc/17/02/81/344170281.db2.gz	DBLPFEAXSAXERN-UHFFFAOYSA-N	0	0	148.187	-1.197	10	30		AAEERN
C[C@@H](NC(N)=O)C(=O)NO	218875246	344417470	/nfs/dbraw/zinc/41/74/70/344417470.db2.gz	OJKOOCXQSWQZJZ-UWTATZPHSA-N	0	0	147.134	-1.451	10	30		AAEERN
N/C(=N\O)N[C@H]1CNC(=O)C1	229369194	344593106	/nfs/dbraw/zinc/59/31/06/344593106.db2.gz	QANNIUYLSHDXIT-GSVOUGTGSA-N	0	0	158.161	-1.832	10	30		AAEERN
N/C(=N\O)N[C@@H]1CNC(=O)C1	229369185	344593151	/nfs/dbraw/zinc/59/31/51/344593151.db2.gz	QANNIUYLSHDXIT-VKHMYHEASA-N	0	0	158.161	-1.832	10	30		AAEERN
C#CC(=O)NC[C@]1(O)CCOC1	229690593	344611771	/nfs/dbraw/zinc/61/17/71/344611771.db2.gz	VLTQPBWOJNBUPN-MRVPVSSYSA-N	0	0	169.180	-1.113	10	30		AAEERN
N#CCNC(=O)[C@@H]1CNC(=O)CN1	230888930	344644274	/nfs/dbraw/zinc/64/42/74/344644274.db2.gz	WKTNKZZGFXBZCU-YFKPBYRVSA-N	0	0	182.183	-2.286	10	30		AAEERN
CC#CC(=O)N1CC[NH2+]C[C@@H]1C(=O)[O-]	232593733	344684810	/nfs/dbraw/zinc/68/48/10/344684810.db2.gz	DTWIHYKLQCGBTP-SSDOTTSWSA-N	0	0	196.206	-1.105	10	30		AAEERN
C[C@H](S)C(=O)N1C[C@H](O)[C@H](O)C1	235550756	344753824	/nfs/dbraw/zinc/75/38/24/344753824.db2.gz	PNVTYNDHDSTEMN-HCWXCVPCSA-N	0	0	191.252	-1.131	10	30		AAEERN
O=S1(=O)OC[C@@H](O)[C@H](CO)O1	104398769	190613148	/nfs/dbraw/zinc/61/31/48/190613148.db2.gz	YIBCXZVHGMZFEK-DMTCNVIQSA-N	0	0	184.169	-2.000	10	30		AAEERN
N/C(CN1C[C@@H](O)[C@H](O)C1)=N\O	236181573	344776690	/nfs/dbraw/zinc/77/66/90/344776690.db2.gz	BSMKOEYJLRGJCI-RFZPGFLSSA-N	0	0	175.188	-2.230	10	30		AAEERN
Cn1cc(C[C@H](O)C=O)nn1	236076412	344772638	/nfs/dbraw/zinc/77/26/38/344772638.db2.gz	KEGGOBGYTHKKDV-LURJTMIESA-N	0	0	155.157	-1.083	10	30		AAEERN
NN=C(N)c1ccc(=O)[nH]n1	236198838	344777440	/nfs/dbraw/zinc/77/74/40/344777440.db2.gz	INHDMDRKICALOI-UHFFFAOYSA-N	0	0	153.145	-1.651	10	30		AAEERN
N#CCN1C[C@H](O)[C@@H](O)C1	236572921	344789186	/nfs/dbraw/zinc/78/91/86/344789186.db2.gz	MAOQWDQKGAEYSV-WDSKDSINSA-N	0	0	142.158	-1.453	10	30		AAEERN
N[C@@H](C=O)[C@@H](O)[C@@H](O)CO	238611185	344815717	/nfs/dbraw/zinc/81/57/17/344815717.db2.gz	RNZJRDIKDNXKIJ-VAYJURFESA-N	0	0	149.146	-2.773	10	30		AAEERN
C[C@H](/C(N)=N/O)N1C[C@@H](O)[C@H](O)C1	300058341	344968542	/nfs/dbraw/zinc/96/85/42/344968542.db2.gz	BDCWZRMYNSJQOC-HSUXUTPPSA-N	0	0	189.215	-1.841	10	30		AAEERN
C#CC(=O)N1CC[C@@H](CO)[C@@H](O)C1	306179131	345070835	/nfs/dbraw/zinc/07/08/35/345070835.db2.gz	QTCLYNPIURHRJS-YUMQZZPRSA-N	0	0	183.207	-1.179	10	30		AAEERN
Cn1c(=O)[nH]cc(C(=O)NO)c1=O	306318995	345196915	/nfs/dbraw/zinc/19/69/15/345196915.db2.gz	IHAJZOSORAMKIE-UHFFFAOYSA-N	0	0	185.139	-1.395	10	30		AAEERN
CS(=O)(=O)C(C#N)C(=O)CO	306462534	345322247	/nfs/dbraw/zinc/32/22/47/345322247.db2.gz	KHWRCKIXWPIHGE-YFKPBYRVSA-N	0	0	177.181	-1.515	10	30		AAEERN
CS(=O)(=O)C(C#N)C(=O)CO	306462531	345322297	/nfs/dbraw/zinc/32/22/97/345322297.db2.gz	KHWRCKIXWPIHGE-RXMQYKEDSA-N	0	0	177.181	-1.515	10	30		AAEERN
C#CC(=O)NCCn1nnc(C)n1	306474427	345338903	/nfs/dbraw/zinc/33/89/03/345338903.db2.gz	VWAXZSUKYZFYBB-UHFFFAOYSA-N	0	0	179.183	-1.269	10	30		AAEERN
C[C@H](C#N)N1C[C@H](O)C[C@H]1C(N)=O	306605793	345481025	/nfs/dbraw/zinc/48/10/25/345481025.db2.gz	QKPJPWNNQMFJQE-QYNIQEEDSA-N	0	0	183.211	-1.181	10	30		AAEERN
C#CCNC(=O)CN1C[C@H](O)CO1	306635862	345503866	/nfs/dbraw/zinc/50/38/66/345503866.db2.gz	AMWWAJRSYOUHAB-ZETCQYMHSA-N	0	0	184.195	-1.656	10	30		AAEERN
C[C@@H](N/C(N)=N/O)c1nc(=O)[nH][nH]1	306720677	345572131	/nfs/dbraw/zinc/57/21/31/345572131.db2.gz	HJQVLLRFUZAHFR-UWTATZPHSA-N	0	0	186.175	-1.548	10	30		AAEERN
C#CCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	306811229	345630203	/nfs/dbraw/zinc/63/02/03/345630203.db2.gz	WJQCZNVPQVCGCQ-ULAWRXDQSA-N	0	0	188.179	-1.925	10	30		AAEERN
C#C[C@H](NN)c1cnn(C)n1	306869668	345669530	/nfs/dbraw/zinc/66/95/30/345669530.db2.gz	TURSRPUFBSNQLS-YFKPBYRVSA-N	0	0	151.173	-1.047	10	30		AAEERN
C#CC(=O)N[C@@]1(CO)CCOC1	306975294	345728651	/nfs/dbraw/zinc/72/86/51/345728651.db2.gz	ZEQHGBGQUJNDKF-MRVPVSSYSA-N	0	0	169.180	-1.113	10	30		AAEERN
CNC(NCc1n[nH]c(=O)[n-]1)=[NH+]C	306977125	345730098	/nfs/dbraw/zinc/73/00/98/345730098.db2.gz	AKZUQKNWFSNUBG-UHFFFAOYSA-N	0	0	184.203	-1.607	10	30		AAEERN
N/C(=N\O)NC1COCCOC1	307060498	345785732	/nfs/dbraw/zinc/78/57/32/345785732.db2.gz	DMXJTDSSSYOQQQ-UHFFFAOYSA-N	0	0	175.188	-1.305	10	30		AAEERN
C#C[C@@H](C)NC(=O)[C@H]1CNC(=O)N1	307297825	345954163	/nfs/dbraw/zinc/95/41/63/345954163.db2.gz	SSJUKIXNUBADPW-PHDIDXHHSA-N	0	0	181.195	-1.194	10	30		AAEERN
C#CC(=O)NC[C@@H]1COC(=O)N1	307284968	345947304	/nfs/dbraw/zinc/94/73/04/345947304.db2.gz	LSXKIZWUXIVZCA-RXMQYKEDSA-N	0	0	168.152	-1.156	10	30		AAEERN
N#CCN1CCC[C@@](O)(C(N)=O)C1	307306740	345959816	/nfs/dbraw/zinc/95/98/16/345959816.db2.gz	YGVWHKNNTHAIMM-QMMMGPOBSA-N	0	0	183.211	-1.178	10	30		AAEERN
C#CCNC(=O)[C@@H]1CNC(=O)N1	307330934	345975465	/nfs/dbraw/zinc/97/54/65/345975465.db2.gz	YNPRBLXRYNANPE-YFKPBYRVSA-N	0	0	167.168	-1.583	10	30		AAEERN
CO[C@@H]1C[C@@H](CO)N(/C(N)=N/O)C1	307424588	346033689	/nfs/dbraw/zinc/03/36/89/346033689.db2.gz	ORZVNNMLJMHTQK-NTSWFWBYSA-N	0	0	189.215	-1.228	10	30		AAEERN
Cn1nnnc1CNCC#N	307432047	346036871	/nfs/dbraw/zinc/03/68/71/346036871.db2.gz	YSLLVYIIAYVWGJ-UHFFFAOYSA-N	0	0	152.161	-1.177	10	30		AAEERN
COC(=O)[C@H](O)C=O	307495933	346074583	/nfs/dbraw/zinc/07/45/83/346074583.db2.gz	JTCRNBJHUIEKQS-GSVOUGTGSA-N	0	0	118.088	-1.281	10	30		AAEERN
O=[N+]([O-])N=C1NCC(O)CN1	5480284	207351367	/nfs/dbraw/zinc/35/13/67/207351367.db2.gz	PTYIVRDPUKLIQP-UHFFFAOYSA-N	0	0	160.133	-1.912	10	30		AAEERN
CO[C@@H]1O[C@H](CO)C(=O)C(O)=C1N	103558907	207355489	/nfs/dbraw/zinc/35/54/89/207355489.db2.gz	PGPWSSLGKKKBAR-WVBDSBKLSA-N	0	0	189.167	-1.353	10	30		AAEERN
CO[C@@H]1O[C@@H](CO)C(=O)C(O)=C1N	103558898	207355857	/nfs/dbraw/zinc/35/58/57/207355857.db2.gz	PGPWSSLGKKKBAR-CLTAVNFZSA-N	0	0	189.167	-1.353	10	30		AAEERN
CN1C[C@@H](C(=O)NCC#N)NC1=O	597029605	346882716	/nfs/dbraw/zinc/88/27/16/346882716.db2.gz	GAXPFNHLDTXIOO-YFKPBYRVSA-N	0	0	182.183	-1.350	10	30		AAEERN
C=CC[C@@H](CO)NC(=O)[C@@H]1CC(=O)N1	613490431	347060649	/nfs/dbraw/zinc/06/06/49/347060649.db2.gz	XMDDXVSDTCUNCS-BQBZGAKWSA-N	0	0	198.222	-1.072	10	30		AAEERN
C=CC[C@H](CO)NC(=O)[C@H]1CC(=O)N1	613490433	347061052	/nfs/dbraw/zinc/06/10/52/347061052.db2.gz	XMDDXVSDTCUNCS-RNFRBKRXSA-N	0	0	198.222	-1.072	10	30		AAEERN
O=C[C@H](O)[C@@H](O)C[C@H](O)CO	5131788	351338954	/nfs/dbraw/zinc/33/89/54/351338954.db2.gz	FRJOXJBNQDZEBI-ZLUOBGJFSA-N	0	0	164.157	-2.350	10	30	in-vitro	AAEERN
CN/N=C1/C(=O)NC(=O)C1C(N)=O	198719177	351779095	/nfs/dbraw/zinc/77/90/95/351779095.db2.gz	YTCVKPKVKMRHOH-BIDOFOGYSA-N	0	0	184.155	-2.680	10	30		AAEERN
O=C[C@H](O)[C@H](O)[C@H](O)[C@@H](S)CO	307912247	229141490	/nfs/dbraw/zinc/14/14/90/229141490.db2.gz	IJJLRUSZMLMXCN-OMMKOOBNSA-N	0	0	196.224	-2.441	10	30		AAEERN
C=C(CO)[C@@H](O)CO	14591195	290726727	/nfs/dbraw/zinc/72/67/27/290726727.db2.gz	PGARYUHLQUORKU-YFKPBYRVSA-N	0	0	118.132	-1.112	10	30	biogenic,in-vitro	AAEERN
O=C1C=C[C@@H](CO)O[C@H]1O	33975156	325598889	/nfs/dbraw/zinc/59/88/89/325598889.db2.gz	WNKYVCKDIDTELO-UJURSFKZSA-N	0	0	144.126	-1.179	10	30	in-vitro	AAEERN
O=C[C@]1(O)O[C@H](CO)[C@@H](O)[C@@H]1O	113661242	325621135	/nfs/dbraw/zinc/62/11/35/325621135.db2.gz	GASTVENZHLNOPA-ZXXMMSQZSA-N	0	0	178.140	-3.013	10	30		AAEERN
CN(C=C1C(=O)CNC1=O)CCO	966801	342942487	/nfs/dbraw/zinc/94/24/87/342942487.db2.gz	WZFCSEVBBUMSFX-AATRIKPKSA-N	0	0	184.195	-1.507	10	30		AAEERN
CS(=O)(=O)c1nnn(CC#N)n1	1025971	342943228	/nfs/dbraw/zinc/94/32/28/342943228.db2.gz	DFGQTQHSCLTGBW-UHFFFAOYSA-N	0	0	187.184	-1.400	10	30		AAEERN
CO[C@H]1O[C@H](C=O)[C@H](O)[C@H](O)[C@H]1O	1717390	342961843	/nfs/dbraw/zinc/96/18/43/342961843.db2.gz	HQELTDCENJWLGH-PZRMXXKTSA-N	0	0	192.167	-2.361	10	30		AAEERN
[NH3+][C@@H](CC(=O)[O-])C(=O)NO	4096026	342986918	/nfs/dbraw/zinc/98/69/18/342986918.db2.gz	GBEKONQCRZCCRM-REOHCLBHSA-N	0	0	148.118	-1.706	10	30	in-vitro	AAEERN
C[C@@H](S)C(=O)NCC(N)=O	5138773	342999027	/nfs/dbraw/zinc/99/90/27/342999027.db2.gz	GTCYFKPWRJIFNL-GSVOUGTGSA-N	0	0	162.214	-1.094	10	30		AAEERN
C[C@H](S)C(=O)NCC(N)=O	5138706	342999232	/nfs/dbraw/zinc/99/92/32/342999232.db2.gz	GTCYFKPWRJIFNL-VKHMYHEASA-N	0	0	162.214	-1.094	10	30		AAEERN
C[C@H](O)[C@@H](O)[C@@H](O)CC=O	6030221	343011592	/nfs/dbraw/zinc/01/15/92/343011592.db2.gz	JWFRNGYBHLBCMB-HCWXCVPCSA-N	0	0	148.158	-1.322	10	30		AAEERN
O=C[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O	6157434	343013096	/nfs/dbraw/zinc/01/30/96/343013096.db2.gz	LKAPTZKZHMOIRE-KCDKBNATSA-N	0	0	162.141	-2.333	10	30		AAEERN
O[C@@H]([C@H]1CO1)[C@@H](O)[C@H]1CO1	17027556	343045617	/nfs/dbraw/zinc/04/56/17/343045617.db2.gz	AAFJXZWCNVJTMK-ZXXMMSQZSA-N	0	0	146.142	-1.494	10	30		AAEERN
O=c1[nH]cc(C#CCO)c(=O)[nH]1	22203409	343080878	/nfs/dbraw/zinc/08/08/78/343080878.db2.gz	QQUDYGFTJFEYEA-UHFFFAOYSA-N	0	0	166.136	-1.593	10	30		AAEERN
O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](S)CO	28630762	343092418	/nfs/dbraw/zinc/09/24/18/343092418.db2.gz	IJJLRUSZMLMXCN-BXKVDMCESA-N	0	0	196.224	-2.441	10	30		AAEERN
O=C[C@H](O)[C@H](O)[C@H](O)[C@H](S)CO	28630755	343092460	/nfs/dbraw/zinc/09/24/60/343092460.db2.gz	IJJLRUSZMLMXCN-BGPJRJDNSA-N	0	0	196.224	-2.441	10	30		AAEERN
C#C[C@H](O)CO	34236146	343114116	/nfs/dbraw/zinc/11/41/16/343114116.db2.gz	GJMTYVRMTSLDDV-BYPYZUCNSA-N	0	0	86.090	-1.027	10	30		AAEERN
C=CCO[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O	34618751	343123868	/nfs/dbraw/zinc/12/38/68/343123868.db2.gz	UYZLSMRCUXOHQO-RULNZFCNSA-N	0	0	190.195	-1.372	10	30		AAEERN
C[C@H](NCC#N)C(N)=O	35794913	343139546	/nfs/dbraw/zinc/13/95/46/343139546.db2.gz	UZZNYGPLAFIIFT-BYPYZUCNSA-N	0	0	127.147	-1.027	10	30		AAEERN
CNC(=O)CNCC#N	37208105	343162778	/nfs/dbraw/zinc/16/27/78/343162778.db2.gz	XCVSEJRJXBAUTD-UHFFFAOYSA-N	0	0	127.147	-1.154	10	30		AAEERN
C#CCNCC(=O)NO	38809856	343190635	/nfs/dbraw/zinc/19/06/35/343190635.db2.gz	BLSJUJRPKBJXOY-UHFFFAOYSA-N	0	0	128.131	-1.285	10	30		AAEERN
C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	38338829	343187476	/nfs/dbraw/zinc/18/74/76/343187476.db2.gz	UYZLSMRCUXOHQO-XUTVFYLZSA-N	0	0	190.195	-1.372	10	30		AAEERN
O=C[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O	38599879	343189710	/nfs/dbraw/zinc/18/97/10/343189710.db2.gz	LKAPTZKZHMOIRE-FSIIMWSLSA-N	0	0	162.141	-2.333	10	30		AAEERN
C[C@@H](NC(N)=O)/C(N)=N\O	40375094	343217411	/nfs/dbraw/zinc/21/74/11/343217411.db2.gz	PXYIYMZTWZBYRQ-UWTATZPHSA-N	0	0	146.150	-1.210	10	30		AAEERN
C[C@H](NS(C)(=O)=O)/C(N)=N\O	40376529	343217363	/nfs/dbraw/zinc/21/73/63/343217363.db2.gz	REWIXQZUCWFTKP-VKHMYHEASA-N	0	0	181.217	-1.330	10	30		AAEERN
C#CC(=O)NCCS(N)(=O)=O	40378246	343217440	/nfs/dbraw/zinc/21/74/40/343217440.db2.gz	OAVFUSCBDWEVRP-UHFFFAOYSA-N	0	0	176.197	-1.976	10	30		AAEERN
C[C@H](NC(N)=O)/C(N)=N\O	40375091	343217500	/nfs/dbraw/zinc/21/75/00/343217500.db2.gz	PXYIYMZTWZBYRQ-REOHCLBHSA-N	0	0	146.150	-1.210	10	30		AAEERN
NC(=O)NC/C(N)=N\O	40375593	343217523	/nfs/dbraw/zinc/21/75/23/343217523.db2.gz	UMPGSXCCXBYVOY-UHFFFAOYSA-N	0	0	132.123	-1.599	10	30		AAEERN
C[C@@H](NS(C)(=O)=O)/C(N)=N\O	40376531	343217530	/nfs/dbraw/zinc/21/75/30/343217530.db2.gz	REWIXQZUCWFTKP-GSVOUGTGSA-N	0	0	181.217	-1.330	10	30		AAEERN
C[C@H](C#N)NCC(N)=O	43514622	343253166	/nfs/dbraw/zinc/25/31/66/343253166.db2.gz	QXLQRORZVDKPJV-SCSAIBSYSA-N	0	0	127.147	-1.027	10	30		AAEERN
CNC(=O)[C@@H](C#N)NC(C)=O	48523460	343274527	/nfs/dbraw/zinc/27/45/27/343274527.db2.gz	GYEZGQKTVJHHEQ-RXMQYKEDSA-N	0	0	155.157	-1.239	10	30		AAEERN
CNC(=O)[C@H](C#N)NC(C)=O	48523458	343274650	/nfs/dbraw/zinc/27/46/50/343274650.db2.gz	GYEZGQKTVJHHEQ-YFKPBYRVSA-N	0	0	155.157	-1.239	10	30		AAEERN
CS(=O)(=O)C=C(N)NN	52789333	343307384	/nfs/dbraw/zinc/30/73/84/343307384.db2.gz	SOTBBQZGLLSJKZ-UHFFFAOYSA-N	0	0	151.191	-1.738	10	30		AAEERN
CS(=O)(=O)CCN/C(N)=N/O	52833062	343308682	/nfs/dbraw/zinc/30/86/82/343308682.db2.gz	CQYMCCBEJWQRND-UHFFFAOYSA-N	0	0	181.217	-1.676	10	30		AAEERN
N/C(=N/O)N1CCNC(=O)C1	52833308	343309177	/nfs/dbraw/zinc/30/91/77/343309177.db2.gz	CUKAJOQWIWWIJQ-UHFFFAOYSA-N	0	0	158.161	-1.878	10	30		AAEERN
NC(=O)[C@@H]1CCCN1/C(N)=N/O	52833371	343309204	/nfs/dbraw/zinc/30/92/04/343309204.db2.gz	NOYALOFPHBKNNK-BYPYZUCNSA-N	0	0	172.188	-1.360	10	30		AAEERN
N/C(=N\O)N[C@H]1CCS(=O)(=O)C1	52833178	343309232	/nfs/dbraw/zinc/30/92/32/343309232.db2.gz	IBVGWLBCBHCHMP-BYPYZUCNSA-N	0	0	193.228	-1.533	10	30		AAEERN
NC(=O)CN/C(N)=N/O	52833118	343309237	/nfs/dbraw/zinc/30/92/37/343309237.db2.gz	SMLXIZQGRRMJGM-UHFFFAOYSA-N	0	0	132.123	-2.235	10	30		AAEERN
N/C(=N\O)N[C@@H]1CCS(=O)(=O)C1	52833176	343309241	/nfs/dbraw/zinc/30/92/41/343309241.db2.gz	IBVGWLBCBHCHMP-SCSAIBSYSA-N	0	0	193.228	-1.533	10	30		AAEERN
C[C@@H](N/C(N)=N/O)C(N)=O	52833757	343309537	/nfs/dbraw/zinc/30/95/37/343309537.db2.gz	RMTCYBFRSSOABF-UWTATZPHSA-N	0	0	146.150	-1.846	10	30		AAEERN
N/C(=N/O)NCCS(N)(=O)=O	52833743	343309738	/nfs/dbraw/zinc/30/97/38/343309738.db2.gz	CMTDSCTYTVPAPM-UHFFFAOYSA-N	0	0	182.205	-2.432	10	30		AAEERN
CC(=O)NCCN/C(N)=N/O	52833736	343309752	/nfs/dbraw/zinc/30/97/52/343309752.db2.gz	VNHBUGXRBALESJ-UHFFFAOYSA-N	0	0	160.177	-1.584	10	30		AAEERN
CN(CC(N)=O)/C(N)=N/O	52833667	343309823	/nfs/dbraw/zinc/30/98/23/343309823.db2.gz	BSWCIBUQXPYOKW-UHFFFAOYSA-N	0	0	146.150	-1.893	10	30		AAEERN
CNC(=O)CN(C)/C(N)=N/O	52833688	343309852	/nfs/dbraw/zinc/30/98/52/343309852.db2.gz	UEXOOMHSHVDDHT-UHFFFAOYSA-N	0	0	160.177	-1.632	10	30		AAEERN
C[C@H](N/C(N)=N/O)C(N)=O	52833756	343309888	/nfs/dbraw/zinc/30/98/88/343309888.db2.gz	RMTCYBFRSSOABF-REOHCLBHSA-N	0	0	146.150	-1.846	10	30		AAEERN
Cn1cnnc1CN/C(N)=N/O	52833943	343309982	/nfs/dbraw/zinc/30/99/82/343309982.db2.gz	BVADXNZASQXDEE-UHFFFAOYSA-N	0	0	170.176	-1.391	10	30		AAEERN
N/C(=N\O)NC[C@H]1COCCO1	52833999	343310057	/nfs/dbraw/zinc/31/00/57/343310057.db2.gz	GNXXIWGOCCHMGI-YFKPBYRVSA-N	0	0	175.188	-1.305	10	30		AAEERN
CNC(=O)[C@H]1CCCN1/C(N)=N/O	52834713	343310784	/nfs/dbraw/zinc/31/07/84/343310784.db2.gz	DNLXNHKMFICNCH-RXMQYKEDSA-N	0	0	186.215	-1.099	10	30		AAEERN
CNC(=O)CCN/C(N)=N/O	52834482	343310920	/nfs/dbraw/zinc/31/09/20/343310920.db2.gz	QTPFDXINWDANJB-UHFFFAOYSA-N	0	0	160.177	-1.584	10	30		AAEERN
CNC(=O)[C@@H]1CCCN1/C(N)=N/O	52834710	343310955	/nfs/dbraw/zinc/31/09/55/343310955.db2.gz	DNLXNHKMFICNCH-YFKPBYRVSA-N	0	0	186.215	-1.099	10	30		AAEERN
NC(=O)NCC/C(N)=N/O	54155741	343318382	/nfs/dbraw/zinc/31/83/82/343318382.db2.gz	XYCJNGMUYYTRMI-UHFFFAOYSA-N	0	0	146.150	-1.209	10	30		AAEERN
N/C(=N/O)c1ncc[nH]c1=O	54381982	343322566	/nfs/dbraw/zinc/32/25/66/343322566.db2.gz	MPNRKKVVZQAQFO-UHFFFAOYSA-N	0	0	154.129	-1.136	10	30		AAEERN
O=C1NCCO/C1=N/O	59207368	343342984	/nfs/dbraw/zinc/34/29/84/343342984.db2.gz	XGGBXHATRSEUSC-GQCTYLIASA-N	0	0	130.103	-1.080	10	30		AAEERN
O=CC[C@@H](O)CO	59246302	343343720	/nfs/dbraw/zinc/34/37/20/343343720.db2.gz	CQSYGAZTCJHVFE-SCSAIBSYSA-N	0	0	104.105	-1.071	10	30		AAEERN
CCOC(=O)C(=CO)NC=O	59533469	343345515	/nfs/dbraw/zinc/34/55/15/343345515.db2.gz	QCUQIDBHETURIC-YFKPBYRVSA-N	0	0	159.141	-1.137	10	30		AAEERN
CCOC(=O)C(=CO)NC=O	59544898	343345727	/nfs/dbraw/zinc/34/57/27/343345727.db2.gz	QCUQIDBHETURIC-RXMQYKEDSA-N	0	0	159.141	-1.137	10	30		AAEERN
N#Cc1ncn(CC(=O)NC(N)=O)n1	60060129	343350216	/nfs/dbraw/zinc/35/02/16/343350216.db2.gz	ANAAXJHZJKPUTE-UHFFFAOYSA-N	0	0	194.154	-1.655	10	30		AAEERN
N#CCNC(=O)CN1CC[C@@H](O)C1	61707951	343361247	/nfs/dbraw/zinc/36/12/47/343361247.db2.gz	LALWALYQVVOUEN-SSDOTTSWSA-N	0	0	183.211	-1.307	10	30		AAEERN
C#CCNC(=O)CN1CC[C@@H](O)C1	61709088	343361739	/nfs/dbraw/zinc/36/17/39/343361739.db2.gz	YUMFJVNSYOZXDR-MRVPVSSYSA-N	0	0	182.223	-1.198	10	30		AAEERN
N#CCS(=O)(=O)N1CC[C@H](O)C1	61712506	343362929	/nfs/dbraw/zinc/36/29/29/343362929.db2.gz	YMGMCFLHRGZEBV-LURJTMIESA-N	0	0	190.224	-1.094	10	30		AAEERN
N/C(=N/O)N1CC[C@H](O)C1	61714107	343362989	/nfs/dbraw/zinc/36/29/89/343362989.db2.gz	XPTMYSRXILANSI-BYPYZUCNSA-N	0	0	145.162	-1.243	10	30		AAEERN
N/C(=N/O)N1CC[C@@H](O)C1	61714106	343362998	/nfs/dbraw/zinc/36/29/98/343362998.db2.gz	XPTMYSRXILANSI-SCSAIBSYSA-N	0	0	145.162	-1.243	10	30		AAEERN
N#CCS(=O)(=O)N1CC[C@@H](O)C1	61712505	343363073	/nfs/dbraw/zinc/36/30/73/343363073.db2.gz	YMGMCFLHRGZEBV-ZCFIWIBFSA-N	0	0	190.224	-1.094	10	30		AAEERN
N#CCNC(=O)C(=O)N1CC[C@H](O)C1	61712460	343363118	/nfs/dbraw/zinc/36/31/18/343363118.db2.gz	BCMVITFMIWFXBD-LURJTMIESA-N	0	0	197.194	-1.781	10	30		AAEERN
N#CCNC(=O)C(=O)N1CC[C@@H](O)C1	61712459	343363218	/nfs/dbraw/zinc/36/32/18/343363218.db2.gz	BCMVITFMIWFXBD-ZCFIWIBFSA-N	0	0	197.194	-1.781	10	30		AAEERN
CN1CCN(CC=O)C(=O)C1=O	61797858	343363384	/nfs/dbraw/zinc/36/33/84/343363384.db2.gz	NNTJQGJAXXZIQV-UHFFFAOYSA-N	0	0	170.168	-1.514	10	30		AAEERN
CN1CCN(C[C@@H]2CO2)C(=O)C1=O	61797742	343363524	/nfs/dbraw/zinc/36/35/24/343363524.db2.gz	HCAVJPVOYRJPBF-ZCFIWIBFSA-N	0	0	184.195	-1.314	10	30		AAEERN
Cn1ccn(CC=O)c(=O)c1=O	61797093	343363564	/nfs/dbraw/zinc/36/35/64/343363564.db2.gz	LYPCEJYVWWDGRZ-UHFFFAOYSA-N	0	0	168.152	-1.254	10	30		AAEERN
Cn1ccn(C[C@@H]2CO2)c(=O)c1=O	61796981	343363573	/nfs/dbraw/zinc/36/35/73/343363573.db2.gz	XWUDDZOIEPYIJF-ZCFIWIBFSA-N	0	0	182.179	-1.054	10	30		AAEERN
CN1CCN(C[C@H]2CO2)C(=O)C1=O	61797743	343363602	/nfs/dbraw/zinc/36/36/02/343363602.db2.gz	HCAVJPVOYRJPBF-LURJTMIESA-N	0	0	184.195	-1.314	10	30		AAEERN
C#CCN1CCN(C)C(=O)C1=O	61798004	343363606	/nfs/dbraw/zinc/36/36/06/343363606.db2.gz	LKNVKFYVFWWISD-UHFFFAOYSA-N	0	0	166.180	-1.080	10	30		AAEERN
C#CC(=O)N1CCNC(=O)CC1	62098536	343370654	/nfs/dbraw/zinc/37/06/54/343370654.db2.gz	HEXDZQINVRAAIY-UHFFFAOYSA-N	0	0	166.180	-1.032	10	30		AAEERN
CN1CCN(CCC=O)C(=O)C1=O	62543143	343374661	/nfs/dbraw/zinc/37/46/61/343374661.db2.gz	FFGBVIBUYDMYBY-UHFFFAOYSA-N	0	0	184.195	-1.124	10	30		AAEERN
NN=C(N)c1cc[nH]n1	62779977	343379644	/nfs/dbraw/zinc/37/96/44/343379644.db2.gz	KNHYFHMGENOSPF-UHFFFAOYSA-N	0	0	125.135	-1.011	10	30		AAEERN
NC(CNC(=O)c1ccn[nH]1)=NO	62779690	343379845	/nfs/dbraw/zinc/37/98/45/343379845.db2.gz	LPOHJMPCHGGDPI-UHFFFAOYSA-N	0	0	183.171	-1.114	10	30		AAEERN
NC(=O)C[C@@H](N)C(=O)NO	69635559	343430063	/nfs/dbraw/zinc/43/00/63/343430063.db2.gz	DHIFUYFERUDMAF-UWTATZPHSA-N	0	0	147.134	-2.306	10	30		AAEERN
CNC(=CS(C)(=O)=O)NN	69716756	343435579	/nfs/dbraw/zinc/43/55/79/343435579.db2.gz	AMGZSAYNFCHEQF-UHFFFAOYSA-N	0	0	165.218	-1.477	10	30		AAEERN
CCNC(=CS(C)(=O)=O)NN	69716761	343435636	/nfs/dbraw/zinc/43/56/36/343435636.db2.gz	OJJVWVKRYGXQKB-UHFFFAOYSA-N	0	0	179.245	-1.087	10	30		AAEERN
C#CCCN1CC(=O)NC(=O)C1	69791371	343441270	/nfs/dbraw/zinc/44/12/70/343441270.db2.gz	JMEVWOQFVOTIBK-UHFFFAOYSA-N	0	0	166.180	-1.032	10	30		AAEERN
N#Cc1cnc(CC(N)=O)nc1N	70060560	343470967	/nfs/dbraw/zinc/47/09/67/343470967.db2.gz	BJCJFDFEPOLNMB-UHFFFAOYSA-N	0	0	177.167	-1.042	10	30		AAEERN
N#Cc1c[nH]nc1S(N)(=O)=O	70060598	343471009	/nfs/dbraw/zinc/47/10/09/343471009.db2.gz	VXJGSZRCDKJLSI-UHFFFAOYSA-N	0	0	172.169	-1.071	10	30		AAEERN
CNC(=O)CN1CCN(CC#N)CC1	70130894	343474529	/nfs/dbraw/zinc/47/45/29/343474529.db2.gz	DFFLQSHSJFSBCC-UHFFFAOYSA-N	0	0	196.254	-1.126	10	30		AAEERN
C#CCNC/C(N)=N\O	70199674	343478157	/nfs/dbraw/zinc/47/81/57/343478157.db2.gz	IYQSAJCAYVMORH-UHFFFAOYSA-N	0	0	127.147	-1.044	10	30		AAEERN
C#CCNC(=O)CS(C)(=O)=O	70190795	343478337	/nfs/dbraw/zinc/47/83/37/343478337.db2.gz	HLGWQEFQSHHUDO-UHFFFAOYSA-N	0	0	175.209	-1.220	10	30		AAEERN
CS(=O)(=O)CC(=O)NCC#N	70191584	343478348	/nfs/dbraw/zinc/47/83/48/343478348.db2.gz	GYUKNNJTPRLKSA-UHFFFAOYSA-N	0	0	176.197	-1.329	10	30		AAEERN
N#Cc1cnc(S(N)(=O)=O)cn1	70581704	343495157	/nfs/dbraw/zinc/49/51/57/343495157.db2.gz	ZYQPQAMKSWJKLH-UHFFFAOYSA-N	0	0	184.180	-1.004	10	30		AAEERN
N/C(=N/O)c1c[nH]c(=O)cn1	70581896	343495239	/nfs/dbraw/zinc/49/52/39/343495239.db2.gz	KCPXUJHGGZFARJ-UHFFFAOYSA-N	0	0	154.129	-1.136	10	30		AAEERN
C#CCNC(=O)CN1CC(O)C1	70798028	343532305	/nfs/dbraw/zinc/53/23/05/343532305.db2.gz	BKCJQPGSMXACGB-UHFFFAOYSA-N	0	0	168.196	-1.588	10	30		AAEERN
N/C(=N\O)NC[C@@H]1CCC(=O)N1	70681531	343524151	/nfs/dbraw/zinc/52/41/51/343524151.db2.gz	KEIVUFIMJIUAHL-BYPYZUCNSA-N	0	0	172.188	-1.442	10	30		AAEERN
NC(=NO)NCc1nc[nH]n1	70820742	343533357	/nfs/dbraw/zinc/53/33/57/343533357.db2.gz	VMAIPGZAALDHDH-UHFFFAOYSA-N	0	0	156.149	-1.402	10	30		AAEERN
N#CCNC(=O)CN1CC(O)C1	70840473	343537282	/nfs/dbraw/zinc/53/72/82/343537282.db2.gz	MHDFBRZLLLOLCP-UHFFFAOYSA-N	0	0	169.184	-1.697	10	30		AAEERN
CNC(=[NH2+])NOS(=O)(=O)[O-]	86865076	343656739	/nfs/dbraw/zinc/65/67/39/343656739.db2.gz	IGSXYWOXCQIIOE-UHFFFAOYSA-N	0	0	169.162	-1.745	10	30		AAEERN
C[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O	100509506	343718237	/nfs/dbraw/zinc/71/82/37/343718237.db2.gz	PNNNRSAQSRJVSB-UNTFVMJOSA-N	0	0	164.157	-2.351	10	30		AAEERN
N/N=C1/OC[C@H](O)[C@@H](O)[C@H]1O	106381284	343738252	/nfs/dbraw/zinc/73/82/52/343738252.db2.gz	HRCRCVHPDLSXGU-YIXZDWOESA-N	0	0	162.145	-2.629	10	30		AAEERN
N/N=C1/OC[C@H](O)[C@@H](O)[C@@H]1O	106381282	343738259	/nfs/dbraw/zinc/73/82/59/343738259.db2.gz	HRCRCVHPDLSXGU-XEQHCOOLSA-N	0	0	162.145	-2.629	10	30		AAEERN
O=CCN1CC(O)C1	107114373	343740033	/nfs/dbraw/zinc/74/00/33/343740033.db2.gz	OIVFBJRBMNXQLF-UHFFFAOYSA-N	0	0	115.132	-1.138	10	30		AAEERN
O=CCN1CCOC[C@@H]1CO	107119391	343740947	/nfs/dbraw/zinc/74/09/47/343740947.db2.gz	KFBJXCDXRQQWAP-ZETCQYMHSA-N	0	0	159.185	-1.122	10	30		AAEERN
O=CCN1CCOC[C@H]1CO	107119393	343740965	/nfs/dbraw/zinc/74/09/65/343740965.db2.gz	KFBJXCDXRQQWAP-SSDOTTSWSA-N	0	0	159.185	-1.122	10	30		AAEERN
Cn1c(N)c(/C=N/O)c(=O)n(C)c1=O	111923123	343754754	/nfs/dbraw/zinc/75/47/54/343754754.db2.gz	XWJVBDGDFTVCKE-YCRREMRBSA-N	0	0	198.182	-1.526	10	30		AAEERN
O=C1CN(C[C@H]2CO2)C(=O)N1	114061519	343761649	/nfs/dbraw/zinc/76/16/49/343761649.db2.gz	RJXOUJMYPFAIBK-BYPYZUCNSA-N	0	0	156.141	-1.063	10	30		AAEERN
O=C1CN(C[C@@H]2CO2)C(=O)N1	114061517	343761664	/nfs/dbraw/zinc/76/16/64/343761664.db2.gz	RJXOUJMYPFAIBK-SCSAIBSYSA-N	0	0	156.141	-1.063	10	30		AAEERN
N[C@@H](CCS)S(N)(=O)=O	115839645	343767924	/nfs/dbraw/zinc/76/79/24/343767924.db2.gz	GTXFLMNABKFSNL-GSVOUGTGSA-N	0	0	170.259	-1.120	10	30		AAEERN
O=c1cc(CO)[nH]cc1O	116419397	343769718	/nfs/dbraw/zinc/76/97/18/343769718.db2.gz	RMZOQYUWCPSHBD-LURJTMIESA-N	0	0	141.126	-1.123	10	30		AAEERN
O=c1cc(CO)[nH]cc1O	116419398	343769769	/nfs/dbraw/zinc/76/97/69/343769769.db2.gz	RMZOQYUWCPSHBD-ZCFIWIBFSA-N	0	0	141.126	-1.123	10	30		AAEERN
C=CCO[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O	117893367	343774105	/nfs/dbraw/zinc/77/41/05/343774105.db2.gz	SQPCRAFFYUVIQE-ULAWRXDQSA-N	0	0	190.195	-1.372	10	30		AAEERN
N#CCN1CCOC[C@@H]1C(N)=O	126724555	343795898	/nfs/dbraw/zinc/79/58/98/343795898.db2.gz	YELGOIXLVOIWJB-ZCFIWIBFSA-N	0	0	169.184	-1.304	10	30		AAEERN
C#CCN1CCOC[C@H]1C(N)=O	126725380	343795914	/nfs/dbraw/zinc/79/59/14/343795914.db2.gz	VJVIZDORCGXNIE-ZETCQYMHSA-N	0	0	168.196	-1.194	10	30		AAEERN
C#CCN1CCOC[C@@H]1C(N)=O	126725160	343796075	/nfs/dbraw/zinc/79/60/75/343796075.db2.gz	VJVIZDORCGXNIE-SSDOTTSWSA-N	0	0	168.196	-1.194	10	30		AAEERN
N#CCN1CCOC[C@H]1C(N)=O	126724779	343796242	/nfs/dbraw/zinc/79/62/42/343796242.db2.gz	YELGOIXLVOIWJB-LURJTMIESA-N	0	0	169.184	-1.304	10	30		AAEERN
C#CCNCC(=O)Nc1nnn(C)n1	127227580	343807922	/nfs/dbraw/zinc/80/79/22/343807922.db2.gz	RWHSFEVUXNHDOU-UHFFFAOYSA-N	0	0	194.198	-1.629	10	30		AAEERN
C#CCNCC(=O)Nc1ncnn1C	127301420	343809761	/nfs/dbraw/zinc/80/97/61/343809761.db2.gz	QXFCZBAZRMRSGM-UHFFFAOYSA-N	0	0	193.210	-1.024	10	30		AAEERN
C#CC[C@@H](N)c1nnc(N)n1N	128143012	343825822	/nfs/dbraw/zinc/82/58/22/343825822.db2.gz	FGXDFKOQUVJSGQ-SCSAIBSYSA-N	0	0	166.188	-1.403	10	30		AAEERN
Cn1cnn(CC=O)c1=O	128379249	343829913	/nfs/dbraw/zinc/82/99/13/343829913.db2.gz	ICOWDNQKBOXNSC-UHFFFAOYSA-N	0	0	141.130	-1.219	10	30		AAEERN
Cn1cnn(C[C@@H]2CO2)c1=O	128362167	343830041	/nfs/dbraw/zinc/83/00/41/343830041.db2.gz	URBDCFGEOGHVLS-RXMQYKEDSA-N	0	0	155.157	-1.019	10	30		AAEERN
Cn1cnn(C[C@H]2CO2)c1=O	128362399	343830073	/nfs/dbraw/zinc/83/00/73/343830073.db2.gz	URBDCFGEOGHVLS-YFKPBYRVSA-N	0	0	155.157	-1.019	10	30		AAEERN
C#CC[C@@H]([NH3+])C(=O)NCC#N	128541244	343833483	/nfs/dbraw/zinc/83/34/83/343833483.db2.gz	ANCHRSPTNJAAIB-ZCFIWIBFSA-N	0	0	151.169	-1.023	10	30		AAEERN
C#CC[C@H]([NH3+])C(=O)NCC#N	128541030	343833504	/nfs/dbraw/zinc/83/35/04/343833504.db2.gz	ANCHRSPTNJAAIB-LURJTMIESA-N	0	0	151.169	-1.023	10	30		AAEERN
C#CC[C@@H]([NH3+])C(=O)[N-]C#N	128984295	343841741	/nfs/dbraw/zinc/84/17/41/343841741.db2.gz	FDAVUJIETTZPSJ-RXMQYKEDSA-N	0	0	137.142	-1.066	10	30		AAEERN
C#CC[C@H](N)C(=O)NC(N)=O	128984969	343841747	/nfs/dbraw/zinc/84/17/47/343841747.db2.gz	RWONASGFSMEPBG-BYPYZUCNSA-N	0	0	155.157	-1.468	10	30		AAEERN
C#CC[C@@H](N)C(=O)NC(N)=O	128985175	343841875	/nfs/dbraw/zinc/84/18/75/343841875.db2.gz	RWONASGFSMEPBG-SCSAIBSYSA-N	0	0	155.157	-1.468	10	30		AAEERN
C#CC[C@H]([NH3+])C(=O)[N-]C#N	128984028	343841956	/nfs/dbraw/zinc/84/19/56/343841956.db2.gz	FDAVUJIETTZPSJ-YFKPBYRVSA-N	0	0	137.142	-1.066	10	30		AAEERN
C#CC(=O)NC(C)(CO)CO	129313048	343848112	/nfs/dbraw/zinc/84/81/12/343848112.db2.gz	PFJQXUOEDBLMHC-UHFFFAOYSA-N	0	0	157.169	-1.521	10	30		AAEERN
NC(=O)[C@@H]1COCCN1CC=O	129836940	343857269	/nfs/dbraw/zinc/85/72/69/343857269.db2.gz	OABNDCBFVPACSL-LURJTMIESA-N	0	0	172.184	-1.629	10	30		AAEERN
NC(=O)[C@H]1COCCN1CC=O	129836729	343857611	/nfs/dbraw/zinc/85/76/11/343857611.db2.gz	OABNDCBFVPACSL-ZCFIWIBFSA-N	0	0	172.184	-1.629	10	30		AAEERN
NC(=O)[C@H]1COCCN1/C(N)=N/O	129980627	343859399	/nfs/dbraw/zinc/85/93/99/343859399.db2.gz	OSNFDZSSZXPPHZ-SCSAIBSYSA-N	0	0	188.187	-2.124	10	30		AAEERN
N#C[C@@H](CO)NCCO	130209391	343864941	/nfs/dbraw/zinc/86/49/41/343864941.db2.gz	GNQJXQCRPULJHX-YFKPBYRVSA-N	0	0	130.147	-1.547	10	30		AAEERN
N#C[C@H](CO)NCCO	130209193	343865264	/nfs/dbraw/zinc/86/52/64/343865264.db2.gz	GNQJXQCRPULJHX-RXMQYKEDSA-N	0	0	130.147	-1.547	10	30		AAEERN
CNC(=O)[C@@H]1COCCN1CC#N	130572661	343870182	/nfs/dbraw/zinc/87/01/82/343870182.db2.gz	AAFMUDMQPNDASP-ZETCQYMHSA-N	0	0	183.211	-1.043	10	30		AAEERN
CNC(=O)[C@H]1COCCN1CC#N	130572857	343870383	/nfs/dbraw/zinc/87/03/83/343870383.db2.gz	AAFMUDMQPNDASP-SSDOTTSWSA-N	0	0	183.211	-1.043	10	30		AAEERN
C#CC[C@@H]([NH3+])C(=O)N[C@@H]1CO[N-]C1=O	131118512	343879725	/nfs/dbraw/zinc/87/97/25/343879725.db2.gz	FUKZIYDAZGJOFJ-PHDIDXHHSA-N	0	0	197.194	-2.117	10	30		AAEERN
C#CC[C@H]([NH3+])C(=O)N[C@@H]1CO[N-]C1=O	131118277	343879989	/nfs/dbraw/zinc/87/99/89/343879989.db2.gz	FUKZIYDAZGJOFJ-NTSWFWBYSA-N	0	0	197.194	-2.117	10	30		AAEERN
NC(=O)NCCN/C(N)=N/O	133661146	343923913	/nfs/dbraw/zinc/92/39/13/343923913.db2.gz	HPMYAANEJWAPTH-UHFFFAOYSA-N	0	0	161.165	-2.052	10	30		AAEERN
N#CCNC(=O)Cn1cccnc1=O	136347574	343979734	/nfs/dbraw/zinc/97/97/34/343979734.db2.gz	CJUNIUJTQMFZLO-UHFFFAOYSA-N	0	0	192.178	-1.117	10	30		AAEERN
N#C[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	140038632	343997873	/nfs/dbraw/zinc/99/78/73/343997873.db2.gz	NNWGBANFKDPMSI-PJEQPVAWSA-N	0	0	189.167	-2.648	10	30		AAEERN
CN(C)N/C(N)=N\O	142172645	344010959	/nfs/dbraw/zinc/01/09/59/344010959.db2.gz	ALNGHPKWCUJFLZ-UHFFFAOYSA-N	0	0	118.140	-1.244	10	30		AAEERN
CN1N[C@@H](O)C(=O)N[C@@H]1S	143195654	344017300	/nfs/dbraw/zinc/01/73/00/344017300.db2.gz	PXQJNSRMJAXCJD-IMJSIDKUSA-N	0	0	163.202	-1.916	10	30		AAEERN
CN1N[C@H](O)C(=O)N[C@@H]1S	143195844	344017351	/nfs/dbraw/zinc/01/73/51/344017351.db2.gz	PXQJNSRMJAXCJD-DMTCNVIQSA-N	0	0	163.202	-1.916	10	30		AAEERN
N#Cc1c(N)nn(CCO)c1N	143693288	344021365	/nfs/dbraw/zinc/02/13/65/344021365.db2.gz	ISLNISXKKOCDDU-UHFFFAOYSA-N	0	0	167.172	-1.089	10	30		AAEERN
N=NC(N)NCc1cnccn1	144988700	344030952	/nfs/dbraw/zinc/03/09/52/344030952.db2.gz	MDNVVVUHUCMZCK-UHFFFAOYSA-N	0	0	166.188	-1.245	10	30		AAEERN
CN(C)C1=NC(=N)/C(=N\O)C(=O)N1	145329860	344032934	/nfs/dbraw/zinc/03/29/34/344032934.db2.gz	RGHHUSXXKBPORM-XCVCLJGOSA-N	0	0	183.171	-1.159	10	30		AAEERN
C[C@H](O)[C@H](O)[C@@H](O)[C@H](N)C=O	146565210	344041551	/nfs/dbraw/zinc/04/15/51/344041551.db2.gz	NTBYIQWZAVDRHA-FSIIMWSLSA-N	0	0	163.173	-2.385	10	30		AAEERN
O=C[C@]1(O)O[C@H](CO)[C@@H](O)[C@H]1O	147848608	344045516	/nfs/dbraw/zinc/04/55/16/344045516.db2.gz	GASTVENZHLNOPA-KAZBKCHUSA-N	0	0	178.140	-3.013	10	30		AAEERN
C=CCO[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O	147900204	344045580	/nfs/dbraw/zinc/04/55/80/344045580.db2.gz	UYZLSMRCUXOHQO-NGJRWZKOSA-N	0	0	190.195	-1.372	10	30		AAEERN
CN(C)NC/C(N)=N/O	148010713	344046593	/nfs/dbraw/zinc/04/65/93/344046593.db2.gz	LTAVIZVONYUUPT-UHFFFAOYSA-N	0	0	132.167	-1.201	10	30		AAEERN
CN1CCN(NC/C(N)=N/O)CC1	148039397	344046859	/nfs/dbraw/zinc/04/68/59/344046859.db2.gz	UBARWMVIQJTLBT-UHFFFAOYSA-N	0	0	187.247	-1.515	10	30		AAEERN
N/C(CNN1CCOCC1)=N\O	148046366	344047335	/nfs/dbraw/zinc/04/73/35/344047335.db2.gz	UKPXXWJBZNVEEW-UHFFFAOYSA-N	0	0	174.204	-1.430	10	30		AAEERN
O=C(CN1C(=O)CNC1=O)NO	148143524	344049402	/nfs/dbraw/zinc/04/94/02/344049402.db2.gz	MGZJPYFVVYWWTK-UHFFFAOYSA-N	0	0	173.128	-1.956	10	30		AAEERN
Cn1cc([C@H](N)C(=O)NO)cn1	149428522	344066085	/nfs/dbraw/zinc/06/60/85/344066085.db2.gz	AVHNFQANVFEDAS-YFKPBYRVSA-N	0	0	170.172	-1.075	10	30		AAEERN
Cn1cc([C@@H](N)C(=O)NO)cn1	149428725	344066251	/nfs/dbraw/zinc/06/62/51/344066251.db2.gz	AVHNFQANVFEDAS-RXMQYKEDSA-N	0	0	170.172	-1.075	10	30		AAEERN
N/C(=N\O)NN1CCOCC1	150308083	344079834	/nfs/dbraw/zinc/07/98/34/344079834.db2.gz	BMPYJRKYNWOSOF-UHFFFAOYSA-N	0	0	160.177	-1.473	10	30		AAEERN
N#CCNS(N)(=O)=O	156617713	344091756	/nfs/dbraw/zinc/09/17/56/344091756.db2.gz	SCFYMUJVWKPQPO-UHFFFAOYSA-N	0	0	135.148	-1.697	10	30		AAEERN
C#CCN(C)S(N)(=O)=O	156618232	344091987	/nfs/dbraw/zinc/09/19/87/344091987.db2.gz	FOTMRTTZFPFFHJ-UHFFFAOYSA-N	0	0	148.187	-1.245	10	30		AAEERN
C#CCNC(=O)C(=O)OC	156804031	344095723	/nfs/dbraw/zinc/09/57/23/344095723.db2.gz	ISEURNCKTHCKJP-UHFFFAOYSA-N	0	0	141.126	-1.091	10	30		AAEERN
C#CC[C@H]1[NH+]=C(N)N=C1[O-]	157813088	344114841	/nfs/dbraw/zinc/11/48/41/344114841.db2.gz	WGJOJPNLCIZHNW-SCSAIBSYSA-N	0	0	137.142	-1.177	10	30		AAEERN
C#CCN1CC(=O)N=C1N	157811261	344114929	/nfs/dbraw/zinc/11/49/29/344114929.db2.gz	QNBMWSUMNQXMTA-UHFFFAOYSA-N	0	0	137.142	-1.224	10	30		AAEERN
C#CC[C@@H]1[NH+]=C(N)N=C1[O-]	157813224	344115041	/nfs/dbraw/zinc/11/50/41/344115041.db2.gz	WGJOJPNLCIZHNW-BYPYZUCNSA-N	0	0	137.142	-1.177	10	30		AAEERN
C#C[C@@H](NN)[C@@H](C)S(C)(=O)=O	158102537	344118484	/nfs/dbraw/zinc/11/84/84/344118484.db2.gz	ATNUTFJQSCBRMU-PHDIDXHHSA-N	0	0	176.241	-1.115	10	30		AAEERN
C#C[C@H](NN)[C@@H](C)S(C)(=O)=O	158102807	344118687	/nfs/dbraw/zinc/11/86/87/344118687.db2.gz	ATNUTFJQSCBRMU-RITPCOANSA-N	0	0	176.241	-1.115	10	30		AAEERN
C#C[C@@H](NN)[C@H](C)S(C)(=O)=O	158102411	344118788	/nfs/dbraw/zinc/11/87/88/344118788.db2.gz	ATNUTFJQSCBRMU-NTSWFWBYSA-N	0	0	176.241	-1.115	10	30		AAEERN
C#C[C@H](NN)[C@H](C)S(C)(=O)=O	158102670	344118828	/nfs/dbraw/zinc/11/88/28/344118828.db2.gz	ATNUTFJQSCBRMU-WDSKDSINSA-N	0	0	176.241	-1.115	10	30		AAEERN
C#C[C@H](CS(C)(=O)=O)NN	158135152	344119801	/nfs/dbraw/zinc/11/98/01/344119801.db2.gz	LZGFJLXVWKEERC-RXMQYKEDSA-N	0	0	162.214	-1.504	10	30		AAEERN
C#C[C@@H](CS(C)(=O)=O)NN	158135282	344119870	/nfs/dbraw/zinc/11/98/70/344119870.db2.gz	LZGFJLXVWKEERC-YFKPBYRVSA-N	0	0	162.214	-1.504	10	30		AAEERN
N#CCC(=O)N1CCOC[C@H]1C(N)=O	158937378	344135474	/nfs/dbraw/zinc/13/54/74/344135474.db2.gz	JJWHQNACLJYDHB-LURJTMIESA-N	0	0	197.194	-1.387	10	30		AAEERN
N#CCC(=O)N1CCOC[C@@H]1C(N)=O	158937218	344135674	/nfs/dbraw/zinc/13/56/74/344135674.db2.gz	JJWHQNACLJYDHB-ZCFIWIBFSA-N	0	0	197.194	-1.387	10	30		AAEERN
N/C(=N\O)N1CCOC[C@H]1CO	159324680	344142479	/nfs/dbraw/zinc/14/24/79/344142479.db2.gz	OKGFFUOLFXLRLY-RXMQYKEDSA-N	0	0	175.188	-1.617	10	30		AAEERN
N/C(=N\O)N1CCOC[C@@H]1CO	159324530	344142551	/nfs/dbraw/zinc/14/25/51/344142551.db2.gz	OKGFFUOLFXLRLY-YFKPBYRVSA-N	0	0	175.188	-1.617	10	30		AAEERN
CC#CCN1CC(=O)NC(=O)C1	160366341	344163390	/nfs/dbraw/zinc/16/33/90/344163390.db2.gz	JYQRYRHSKSBWNU-UHFFFAOYSA-N	0	0	166.180	-1.032	10	30		AAEERN
CC(=O)N[C@@H]1CCN(/C(N)=N/O)C1	160356058	344163579	/nfs/dbraw/zinc/16/35/79/344163579.db2.gz	NHHABZDDUCOZEG-ZCFIWIBFSA-N	0	0	186.215	-1.099	10	30		AAEERN
CC(=O)N[C@H]1CCN(/C(N)=N/O)C1	160356183	344163584	/nfs/dbraw/zinc/16/35/84/344163584.db2.gz	NHHABZDDUCOZEG-LURJTMIESA-N	0	0	186.215	-1.099	10	30		AAEERN
CCNS(=O)(=O)NCC#N	160519548	344168097	/nfs/dbraw/zinc/16/80/97/344168097.db2.gz	PQVZBODCFQDCKQ-UHFFFAOYSA-N	0	0	163.202	-1.046	10	30		AAEERN
CNS(=O)(=O)N(C)CC#N	160529258	344168491	/nfs/dbraw/zinc/16/84/91/344168491.db2.gz	KSHBFKVNPUBAJN-UHFFFAOYSA-N	0	0	163.202	-1.094	10	30		AAEERN
N[C@H](C=O)[C@@H](O)[C@H](O)CO	164353052	344242643	/nfs/dbraw/zinc/24/26/43/344242643.db2.gz	RNZJRDIKDNXKIJ-UOWFLXDJSA-N	0	0	149.146	-2.773	10	30		AAEERN
C[C@@H](C(N)=NN)S(C)(=O)=O	164380114	344243723	/nfs/dbraw/zinc/24/37/23/344243723.db2.gz	DPUUQAJJUJXVSN-VKHMYHEASA-N	0	0	165.218	-1.350	10	30		AAEERN
C[C@H](C(N)=NN)S(C)(=O)=O	164380242	344243804	/nfs/dbraw/zinc/24/38/04/344243804.db2.gz	DPUUQAJJUJXVSN-GSVOUGTGSA-N	0	0	165.218	-1.350	10	30		AAEERN
C#C[C@H](C)NS(N)(=O)=O	164469077	344245590	/nfs/dbraw/zinc/24/55/90/344245590.db2.gz	SKIFRCJCTBYPBL-BYPYZUCNSA-N	0	0	148.187	-1.199	10	30		AAEERN
C#C[C@@H](C)NS(N)(=O)=O	164469206	344245841	/nfs/dbraw/zinc/24/58/41/344245841.db2.gz	SKIFRCJCTBYPBL-SCSAIBSYSA-N	0	0	148.187	-1.199	10	30		AAEERN
CNC(N[C@H](C)c1nnn[n-]1)=[NH+]N	164678710	344249692	/nfs/dbraw/zinc/24/96/92/344249692.db2.gz	FPYUKRMVLIFXDJ-GSVOUGTGSA-N	0	0	184.207	-1.701	10	30		AAEERN
N#CCN[C@@H]1CNC(=O)C1	165958198	344272705	/nfs/dbraw/zinc/27/27/05/344272705.db2.gz	HNXFWHDLEFDROS-YFKPBYRVSA-N	0	0	139.158	-1.012	10	30		AAEERN
N#CCN[C@H]1CNC(=O)C1	165958263	344272838	/nfs/dbraw/zinc/27/28/38/344272838.db2.gz	HNXFWHDLEFDROS-RXMQYKEDSA-N	0	0	139.158	-1.012	10	30		AAEERN
C#C[C@H](C)NC1=NC(=O)C(=O)N1	166887168	344292351	/nfs/dbraw/zinc/29/23/51/344292351.db2.gz	YSXRIGFPHVNTQA-BYPYZUCNSA-N	0	0	165.152	-1.390	10	30		AAEERN
C#C[C@@H](C)NC1=NC(=O)C(=O)N1	166887275	344292390	/nfs/dbraw/zinc/29/23/90/344292390.db2.gz	YSXRIGFPHVNTQA-SCSAIBSYSA-N	0	0	165.152	-1.390	10	30		AAEERN
C#C[C@@H](C)N1CC(=O)NC(=O)C1	167157759	344298660	/nfs/dbraw/zinc/29/86/60/344298660.db2.gz	QIJOPNUEQAEBLV-ZCFIWIBFSA-N	0	0	166.180	-1.034	10	30		AAEERN
C#C[C@H](C)N1CC(=O)NC(=O)C1	167157657	344298918	/nfs/dbraw/zinc/29/89/18/344298918.db2.gz	QIJOPNUEQAEBLV-LURJTMIESA-N	0	0	166.180	-1.034	10	30		AAEERN
C#C[C@H](C)N1CC(=O)NCC1=O	167210856	344300208	/nfs/dbraw/zinc/30/02/08/344300208.db2.gz	FOVLTWRXNLCHQF-LURJTMIESA-N	0	0	166.180	-1.034	10	30		AAEERN
C#C[C@@H](C)N1CC(=O)NCC1=O	167210960	344300333	/nfs/dbraw/zinc/30/03/33/344300333.db2.gz	FOVLTWRXNLCHQF-ZCFIWIBFSA-N	0	0	166.180	-1.034	10	30		AAEERN
C[C@H](C#N)NS(N)(=O)=O	167478193	344306335	/nfs/dbraw/zinc/30/63/35/344306335.db2.gz	CSUCUIAUPRIOQP-GSVOUGTGSA-N	0	0	149.175	-1.308	10	30		AAEERN
C[C@@H](C#N)NS(N)(=O)=O	167478077	344306449	/nfs/dbraw/zinc/30/64/49/344306449.db2.gz	CSUCUIAUPRIOQP-VKHMYHEASA-N	0	0	149.175	-1.308	10	30		AAEERN
N#C[C@@H]1CNCCN1S(N)(=O)=O	167531458	344307254	/nfs/dbraw/zinc/30/72/54/344307254.db2.gz	KUTWJRRYQIMAGC-RXMQYKEDSA-N	0	0	190.228	-2.013	10	30		AAEERN
N#C[C@H]1CNCCN1S(N)(=O)=O	167531570	344307368	/nfs/dbraw/zinc/30/73/68/344307368.db2.gz	KUTWJRRYQIMAGC-YFKPBYRVSA-N	0	0	190.228	-2.013	10	30		AAEERN
C[C@@H](NS(N)(=O)=O)/C(N)=N/O	167552139	344307751	/nfs/dbraw/zinc/30/77/51/344307751.db2.gz	YKDNZWGEMCMBQN-UWTATZPHSA-N	0	0	182.205	-2.086	10	30		AAEERN
C[C@H](NS(N)(=O)=O)/C(N)=N/O	167552037	344307838	/nfs/dbraw/zinc/30/78/38/344307838.db2.gz	YKDNZWGEMCMBQN-REOHCLBHSA-N	0	0	182.205	-2.086	10	30		AAEERN
N/C(CNS(N)(=O)=O)=N\O	167553080	344308141	/nfs/dbraw/zinc/30/81/41/344308141.db2.gz	ANEUGHVBAUQUSH-UHFFFAOYSA-N	0	0	168.178	-2.474	10	30		AAEERN
C[C@@H](/C(N)=N/O)N(C)S(N)(=O)=O	167555442	344308174	/nfs/dbraw/zinc/30/81/74/344308174.db2.gz	XCXNVGQDHPWKQL-VKHMYHEASA-N	0	0	196.232	-1.743	10	30		AAEERN
C[C@H](/C(N)=N/O)N(C)S(N)(=O)=O	167555549	344308203	/nfs/dbraw/zinc/30/82/03/344308203.db2.gz	XCXNVGQDHPWKQL-GSVOUGTGSA-N	0	0	196.232	-1.743	10	30		AAEERN
CN(C/C(N)=N/O)S(N)(=O)=O	167555073	344308370	/nfs/dbraw/zinc/30/83/70/344308370.db2.gz	BHWCWLFYVHMMOQ-UHFFFAOYSA-N	0	0	182.205	-2.132	10	30		AAEERN
CNC(=NN)[C@@H](C)S(C)(=O)=O	167893700	344316400	/nfs/dbraw/zinc/31/64/00/344316400.db2.gz	PZFPIXYNNITDSW-SCSAIBSYSA-N	0	0	179.245	-1.089	10	30		AAEERN
CNC(=NN)[C@H](C)S(C)(=O)=O	167893600	344316484	/nfs/dbraw/zinc/31/64/84/344316484.db2.gz	PZFPIXYNNITDSW-BYPYZUCNSA-N	0	0	179.245	-1.089	10	30		AAEERN
N/N=C/[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO	167985115	344318197	/nfs/dbraw/zinc/31/81/97/344318197.db2.gz	GBNXMEVVZBZIAC-QFWQYUCUSA-N	0	0	194.187	-3.633	10	30		AAEERN
CC#CCNC1=NC(=O)C(=O)N1	168002104	344318638	/nfs/dbraw/zinc/31/86/38/344318638.db2.gz	XHWNQZBTOHFLIT-UHFFFAOYSA-N	0	0	165.152	-1.388	10	30		AAEERN
CC#CCN1CC(=O)NCC1=O	168126929	344321235	/nfs/dbraw/zinc/32/12/35/344321235.db2.gz	HIXXLCIOIZYVKN-UHFFFAOYSA-N	0	0	166.180	-1.032	10	30		AAEERN
C#CCN1CC(=O)N(CC#C)CC1=O	169405807	344351033	/nfs/dbraw/zinc/35/10/33/344351033.db2.gz	FEUBZLSMVNAIIW-UHFFFAOYSA-N	0	0	190.202	-1.076	10	30		AAEERN
O=C1C[C@@H](C(=O)NO)NC(=O)N1	215679996	344391168	/nfs/dbraw/zinc/39/11/68/344391168.db2.gz	AAXNPADPALQHGT-REOHCLBHSA-N	0	0	173.128	-1.910	10	30		AAEERN
C=CCNC1=NC(=O)C(=O)N1	215804287	344392556	/nfs/dbraw/zinc/39/25/56/344392556.db2.gz	NZECEKPENOJPCJ-UHFFFAOYSA-N	0	0	153.141	-1.226	10	30		AAEERN
C#CCNC1=NC(=O)C(=O)N1	215804358	344392799	/nfs/dbraw/zinc/39/27/99/344392799.db2.gz	URHKHERUKAIFHT-UHFFFAOYSA-N	0	0	151.125	-1.778	10	30		AAEERN
C#CCCNC1=NC(=O)C(=O)N1	215821190	344393066	/nfs/dbraw/zinc/39/30/66/344393066.db2.gz	QTZYFHSIZIJCKE-UHFFFAOYSA-N	0	0	165.152	-1.388	10	30		AAEERN
O=C(NO)c1ccc(=O)[nH]n1	218023630	344409475	/nfs/dbraw/zinc/40/94/75/344409475.db2.gz	PDUDOWGZXIUAOR-UHFFFAOYSA-N	0	0	155.113	-1.111	10	30		AAEERN
C[C@H](NC(N)=O)C(=O)NO	218875176	344417283	/nfs/dbraw/zinc/41/72/83/344417283.db2.gz	OJKOOCXQSWQZJZ-REOHCLBHSA-N	0	0	147.134	-1.451	10	30		AAEERN
CO[C@@H]([C@H](O)[C@H](O)C=O)C(C)(C)O	219537675	344425193	/nfs/dbraw/zinc/42/51/93/344425193.db2.gz	VXFVJCLMUVIKKX-QYNIQEEDSA-N	0	0	192.211	-1.307	10	30		AAEERN
C#C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O	219600494	344425802	/nfs/dbraw/zinc/42/58/02/344425802.db2.gz	ZAEJKEDRBYAUHS-FMDGEEDCSA-N	0	0	188.179	-2.538	10	30		AAEERN
C[C@@H](CC(N)=O)N/C(N)=N/O	220603243	344433737	/nfs/dbraw/zinc/43/37/37/344433737.db2.gz	OTBYBKHHGMNSNB-VKHMYHEASA-N	0	0	160.177	-1.456	10	30		AAEERN
C[C@H](CC(N)=O)N/C(N)=N/O	220603307	344433943	/nfs/dbraw/zinc/43/39/43/344433943.db2.gz	OTBYBKHHGMNSNB-GSVOUGTGSA-N	0	0	160.177	-1.456	10	30		AAEERN
N#C[C@H](N)CN1C(=O)[C@H]2C[C@H]2C1=O	223566424	344460875	/nfs/dbraw/zinc/46/08/75/344460875.db2.gz	ZDVLMYNKCWWUJG-HCWXCVPCSA-N	0	0	179.179	-1.158	10	30		AAEERN
O=CCN1C[C@H](O)[C@H](O)C1	223894318	344464252	/nfs/dbraw/zinc/46/42/52/344464252.db2.gz	DJXIUXSRXHSWFN-OLQVQODUSA-N	0	0	145.158	-1.777	10	30		AAEERN
O=CCN1C[C@H](O)[C@@H](O)C1	223894426	344464283	/nfs/dbraw/zinc/46/42/83/344464283.db2.gz	DJXIUXSRXHSWFN-WDSKDSINSA-N	0	0	145.158	-1.777	10	30		AAEERN
O=CCN1C[C@@H](O)[C@H](O)C1	223894378	344464461	/nfs/dbraw/zinc/46/44/61/344464461.db2.gz	DJXIUXSRXHSWFN-PHDIDXHHSA-N	0	0	145.158	-1.777	10	30		AAEERN
N=NC(N)NC[C@@H]1CC[C@@H](O)C1	227820253	344548473	/nfs/dbraw/zinc/54/84/73/344548473.db2.gz	OWRUCLDIUHUAKJ-PHDIDXHHSA-N	0	0	172.232	-1.075	10	30		AAEERN
CC#CC(=O)NCCS(N)(=O)=O	227879711	344549973	/nfs/dbraw/zinc/54/99/73/344549973.db2.gz	IBOZALINFDWIEE-UHFFFAOYSA-N	0	0	190.224	-1.586	10	30		AAEERN
N#C[C@@H]1CN(C[C@@H](O)CO)CCO1	228126929	344558454	/nfs/dbraw/zinc/55/84/54/344558454.db2.gz	CIMSVCYXEPZKEJ-HTQZYQBOSA-N	0	0	186.211	-1.436	10	30		AAEERN
C#CC(=O)NC[C@H](O)C(N)=O	228513477	344563019	/nfs/dbraw/zinc/56/30/19/344563019.db2.gz	YZJCXTZDBSJKHE-BYPYZUCNSA-N	0	0	156.141	-2.418	10	30		AAEERN
C#CC(=O)NC[C@@H](O)C(N)=O	228513471	344563187	/nfs/dbraw/zinc/56/31/87/344563187.db2.gz	YZJCXTZDBSJKHE-SCSAIBSYSA-N	0	0	156.141	-2.418	10	30		AAEERN
NC(=O)[C@@H](O)CNC1=CC(=O)CC1	228782465	344568472	/nfs/dbraw/zinc/56/84/72/344568472.db2.gz	JMUSPMZLJOHEGE-ZETCQYMHSA-N	0	0	184.195	-1.331	10	30		AAEERN
NC(=O)[C@H](O)CNC1=CC(=O)CC1	228782475	344568595	/nfs/dbraw/zinc/56/85/95/344568595.db2.gz	JMUSPMZLJOHEGE-SSDOTTSWSA-N	0	0	184.195	-1.331	10	30		AAEERN
CN1CCCN(/C(N)=N/O)CC1=O	229079556	344581655	/nfs/dbraw/zinc/58/16/55/344581655.db2.gz	FXDKEHHLAIRKSH-UHFFFAOYSA-N	0	0	186.215	-1.146	10	30		AAEERN
C#C[C@@H](NN)c1nc[nH]n1	229151390	344584287	/nfs/dbraw/zinc/58/42/87/344584287.db2.gz	QGWHWQCMUPHAPC-SCSAIBSYSA-N	0	0	137.146	-1.058	10	30		AAEERN
C#C[C@H](NN)c1nc[nH]n1	229151380	344584351	/nfs/dbraw/zinc/58/43/51/344584351.db2.gz	QGWHWQCMUPHAPC-BYPYZUCNSA-N	0	0	137.146	-1.058	10	30		AAEERN
N#CCN1CC[C@@]([NH3+])(C(=O)[O-])C1	229280542	344589064	/nfs/dbraw/zinc/58/90/64/344589064.db2.gz	KWRPTKMCTOYVJJ-ZETCQYMHSA-N	0	0	169.184	-1.002	10	30		AAEERN
N#CCN1CC[C@]([NH3+])(C(=O)[O-])C1	229280552	344589073	/nfs/dbraw/zinc/58/90/73/344589073.db2.gz	KWRPTKMCTOYVJJ-SSDOTTSWSA-N	0	0	169.184	-1.002	10	30		AAEERN
O=C1C[C@@H](NC(=O)CS)CN1	229373500	344593076	/nfs/dbraw/zinc/59/30/76/344593076.db2.gz	AGTNIPPNNXNZGK-SCSAIBSYSA-N	0	0	174.225	-1.079	10	30		AAEERN
O=C1C[C@H](NC(=O)CS)CN1	229373488	344593166	/nfs/dbraw/zinc/59/31/66/344593166.db2.gz	AGTNIPPNNXNZGK-BYPYZUCNSA-N	0	0	174.225	-1.079	10	30		AAEERN
C#C[C@H](NN)[C@@H]1CN(C)CCO1	229438735	344595206	/nfs/dbraw/zinc/59/52/06/344595206.db2.gz	AMENMSVZRLLDHW-YUMQZZPRSA-N	0	0	169.228	-1.218	10	30		AAEERN
C#C[C@H](NN)[C@H]1CN(C)CCO1	229438745	344595451	/nfs/dbraw/zinc/59/54/51/344595451.db2.gz	AMENMSVZRLLDHW-JGVFFNPUSA-N	0	0	169.228	-1.218	10	30		AAEERN
C#C[C@H](C)N1CC[NH2+]C[C@@H]1C(N)=O	229561656	344603650	/nfs/dbraw/zinc/60/36/50/344603650.db2.gz	JWRZGOINICGFJS-JGVFFNPUSA-N	0	0	181.239	-1.233	10	30		AAEERN
C#C[C@@H](C)N1CC[NH2+]C[C@@H]1C(N)=O	229561665	344603726	/nfs/dbraw/zinc/60/37/26/344603726.db2.gz	JWRZGOINICGFJS-HTQZYQBOSA-N	0	0	181.239	-1.233	10	30		AAEERN
C#C[C@@H](NN)[C@@H]1C[NH+]2CCN1CC2	229566660	344604900	/nfs/dbraw/zinc/60/49/00/344604900.db2.gz	MKNKFXOOHHNWRR-BDAKNGLRSA-N	0	0	180.255	-1.549	10	30		AAEERN
C#C[C@@H](NN)[C@H]1C[NH+]2CCN1CC2	229566670	344604971	/nfs/dbraw/zinc/60/49/71/344604971.db2.gz	MKNKFXOOHHNWRR-RKDXNWHRSA-N	0	0	180.255	-1.549	10	30		AAEERN
C#C[C@H](NN)[C@@H]1C[NH+]2CCN1CC2	229566658	344604984	/nfs/dbraw/zinc/60/49/84/344604984.db2.gz	MKNKFXOOHHNWRR-IUCAKERBSA-N	0	0	180.255	-1.549	10	30		AAEERN
C#C[C@H](NN)[C@H]1C[NH+]2CCN1CC2	229566666	344605179	/nfs/dbraw/zinc/60/51/79/344605179.db2.gz	MKNKFXOOHHNWRR-DTWKUNHWSA-N	0	0	180.255	-1.549	10	30		AAEERN
C#C[C@@H](NN)c1cn[nH]n1	229653784	344609125	/nfs/dbraw/zinc/60/91/25/344609125.db2.gz	ORJDNNADBYRAFW-SCSAIBSYSA-N	0	0	137.146	-1.058	10	30		AAEERN
C#C[C@H](NN)c1cn[nH]n1	229653776	344609301	/nfs/dbraw/zinc/60/93/01/344609301.db2.gz	ORJDNNADBYRAFW-BYPYZUCNSA-N	0	0	137.146	-1.058	10	30		AAEERN
C#CC(=O)NC[C@@]1(O)CCOC1	229690586	344611798	/nfs/dbraw/zinc/61/17/98/344611798.db2.gz	VLTQPBWOJNBUPN-QMMMGPOBSA-N	0	0	169.180	-1.113	10	30		AAEERN
C#C[C@@H](NN)[C@@H]1CCS(=O)(=O)C1	229719276	344612544	/nfs/dbraw/zinc/61/25/44/344612544.db2.gz	RZPWRMUFDNFNKY-RNFRBKRXSA-N	0	0	188.252	-1.114	10	30		AAEERN
C#C[C@@H](NN)[C@H]1CCS(=O)(=O)C1	229719289	344612665	/nfs/dbraw/zinc/61/26/65/344612665.db2.gz	RZPWRMUFDNFNKY-NKWVEPMBSA-N	0	0	188.252	-1.114	10	30		AAEERN
C#C[C@H](NN)[C@@H]1CCS(=O)(=O)C1	229719267	344612716	/nfs/dbraw/zinc/61/27/16/344612716.db2.gz	RZPWRMUFDNFNKY-RQJHMYQMSA-N	0	0	188.252	-1.114	10	30		AAEERN
C#C[C@H](NN)[C@H]1CCS(=O)(=O)C1	229719284	344612837	/nfs/dbraw/zinc/61/28/37/344612837.db2.gz	RZPWRMUFDNFNKY-BQBZGAKWSA-N	0	0	188.252	-1.114	10	30		AAEERN
N#C[C@H]1CN(C[C@@H](O)CO)CCO1	230072061	344625450	/nfs/dbraw/zinc/62/54/50/344625450.db2.gz	CIMSVCYXEPZKEJ-SFYZADRCSA-N	0	0	186.211	-1.436	10	30		AAEERN
N#CCCNC(=O)[C@H]1CNC(=O)CN1	230819486	344643646	/nfs/dbraw/zinc/64/36/46/344643646.db2.gz	RIPPFZLPMOMJDA-ZCFIWIBFSA-N	0	0	196.210	-1.896	10	30		AAEERN
C#CCNC(=O)[C@@H]1CNC(=O)CN1	230814094	344643813	/nfs/dbraw/zinc/64/38/13/344643813.db2.gz	LXNDWCVAHVNMNY-LURJTMIESA-N	0	0	181.195	-2.176	10	30		AAEERN
N#CCCNC(=O)[C@@H]1CNC(=O)CN1	230819441	344643817	/nfs/dbraw/zinc/64/38/17/344643817.db2.gz	RIPPFZLPMOMJDA-LURJTMIESA-N	0	0	196.210	-1.896	10	30		AAEERN
C#CCNC(=O)[C@H]1CNC(=O)CN1	230814096	344643920	/nfs/dbraw/zinc/64/39/20/344643920.db2.gz	LXNDWCVAHVNMNY-ZCFIWIBFSA-N	0	0	181.195	-2.176	10	30		AAEERN
N#CCNC(=O)[C@H]1CNC(=O)CN1	230888936	344644133	/nfs/dbraw/zinc/64/41/33/344644133.db2.gz	WKTNKZZGFXBZCU-RXMQYKEDSA-N	0	0	182.183	-2.286	10	30		AAEERN
O=C1CN[C@H](C(=O)NO)CN1	230896382	344644728	/nfs/dbraw/zinc/64/47/28/344644728.db2.gz	NSRLEYUHKWRQLA-VKHMYHEASA-N	0	0	159.145	-2.420	10	30		AAEERN
O=C1CN[C@@H](C(=O)NO)CN1	230896387	344644747	/nfs/dbraw/zinc/64/47/47/344644747.db2.gz	NSRLEYUHKWRQLA-GSVOUGTGSA-N	0	0	159.145	-2.420	10	30		AAEERN
C#CCCNC(=O)[C@H]1CNC(=O)CN1	230896553	344644857	/nfs/dbraw/zinc/64/48/57/344644857.db2.gz	UUXSPYKOTGTJEG-SSDOTTSWSA-N	0	0	195.222	-1.786	10	30		AAEERN
C#CCCNC(=O)[C@@H]1CNC(=O)CN1	230896551	344644861	/nfs/dbraw/zinc/64/48/61/344644861.db2.gz	UUXSPYKOTGTJEG-ZETCQYMHSA-N	0	0	195.222	-1.786	10	30		AAEERN
C#C[C@@H](C)NC(=O)[C@H]1CNC(=O)CN1	230908588	344645078	/nfs/dbraw/zinc/64/50/78/344645078.db2.gz	HWLAECAQHFQRRD-RNFRBKRXSA-N	0	0	195.222	-1.788	10	30		AAEERN
C#C[C@H](C)NC(=O)[C@@H]1CNC(=O)CN1	230908585	344645207	/nfs/dbraw/zinc/64/52/07/344645207.db2.gz	HWLAECAQHFQRRD-BQBZGAKWSA-N	0	0	195.222	-1.788	10	30		AAEERN
C#C[C@H](C)NC(=O)[C@H]1CNC(=O)CN1	230908590	344645341	/nfs/dbraw/zinc/64/53/41/344645341.db2.gz	HWLAECAQHFQRRD-NKWVEPMBSA-N	0	0	195.222	-1.788	10	30		AAEERN
C#C[C@@H](C)NC(=O)[C@@H]1CNC(=O)CN1	230908582	344645359	/nfs/dbraw/zinc/64/53/59/344645359.db2.gz	HWLAECAQHFQRRD-RQJHMYQMSA-N	0	0	195.222	-1.788	10	30		AAEERN
N/C(=N\O)NCc1ncon1	231858082	344662672	/nfs/dbraw/zinc/66/26/72/344662672.db2.gz	POGAYPSDZPMLCF-UHFFFAOYSA-N	0	0	157.133	-1.137	10	30		AAEERN
N/C(=N\O)NCCc1ncon1	231858088	344662729	/nfs/dbraw/zinc/66/27/29/344662729.db2.gz	GDNKQVBHHWJYRK-UHFFFAOYSA-N	0	0	171.160	-1.094	10	30		AAEERN
N#Cc1ccnc(S(N)(=O)=O)n1	231946083	344667268	/nfs/dbraw/zinc/66/72/68/344667268.db2.gz	BGMWUCVXUOPBRV-UHFFFAOYSA-N	0	0	184.180	-1.004	10	30		AAEERN
CC#CC(=O)N1CC(=O)NC(=O)C1	232585819	344684823	/nfs/dbraw/zinc/68/48/23/344684823.db2.gz	AKPGESOOADARRW-UHFFFAOYSA-N	0	0	180.163	-1.505	10	30		AAEERN
CC#CC(=O)NC(C)(CO)CO	232608113	344685545	/nfs/dbraw/zinc/68/55/45/344685545.db2.gz	LOGBSJHKSQLRTM-UHFFFAOYSA-N	0	0	171.196	-1.131	10	30		AAEERN
CC#CC(=O)NCC(N)=O	232610605	344685663	/nfs/dbraw/zinc/68/56/63/344685663.db2.gz	HNEADURBPRSMBS-UHFFFAOYSA-N	0	0	140.142	-1.389	10	30		AAEERN
CC#CC(=O)NC(CO)CO	232608221	344685721	/nfs/dbraw/zinc/68/57/21/344685721.db2.gz	KJVZWDNWURILHR-UHFFFAOYSA-N	0	0	157.169	-1.521	10	30		AAEERN
CC#CC(=O)NC[C@@H](O)CO	232617342	344685985	/nfs/dbraw/zinc/68/59/85/344685985.db2.gz	NRSXVYXNIKXLRE-ZCFIWIBFSA-N	0	0	157.169	-1.521	10	30		AAEERN
CC#CC(=O)NC[C@H](O)CO	232619529	344685988	/nfs/dbraw/zinc/68/59/88/344685988.db2.gz	NRSXVYXNIKXLRE-LURJTMIESA-N	0	0	157.169	-1.521	10	30		AAEERN
CCNC(=NN)c1ccc(=O)[nH]n1	233639877	344703138	/nfs/dbraw/zinc/70/31/38/344703138.db2.gz	LUFFKRYNJUKKTD-UHFFFAOYSA-N	0	0	181.199	-1.000	10	30		AAEERN
C#C[C@@H](NN)[C@@H]1CN(C)CCO1	234305982	344716945	/nfs/dbraw/zinc/71/69/45/344716945.db2.gz	AMENMSVZRLLDHW-SFYZADRCSA-N	0	0	169.228	-1.218	10	30		AAEERN
C#C[C@@H](NN)[C@H]1CN(C)CCO1	234349409	344718682	/nfs/dbraw/zinc/71/86/82/344718682.db2.gz	AMENMSVZRLLDHW-HTQZYQBOSA-N	0	0	169.228	-1.218	10	30		AAEERN
CNC(=NN)c1ccc(=O)[nH]n1	234514445	344722219	/nfs/dbraw/zinc/72/22/19/344722219.db2.gz	PAWIXYQKGOAGFC-UHFFFAOYSA-N	0	0	167.172	-1.390	10	30		AAEERN
C[C@H](/C(N)=N/O)N1C[C@H](O)[C@@H](O)C1	235200110	344735564	/nfs/dbraw/zinc/73/55/64/344735564.db2.gz	BDCWZRMYNSJQOC-SRQIZXRXSA-N	0	0	189.215	-1.841	10	30		AAEERN
C[C@H](/C(N)=N/O)N1C[C@H](O)[C@H](O)C1	235201709	344735581	/nfs/dbraw/zinc/73/55/81/344735581.db2.gz	BDCWZRMYNSJQOC-PBXRRBTRSA-N	0	0	189.215	-1.841	10	30		AAEERN
C[C@@H](S)C(=O)N1C[C@H](O)[C@H](O)C1	235265618	344739076	/nfs/dbraw/zinc/73/90/76/344739076.db2.gz	PNVTYNDHDSTEMN-PBXRRBTRSA-N	0	0	191.252	-1.131	10	30		AAEERN
C#CCC(=O)N1CC(=O)NC(=O)[C@@H]1C	235285375	344740278	/nfs/dbraw/zinc/74/02/78/344740278.db2.gz	NYTBXFQIQSBKHQ-LURJTMIESA-N	0	0	194.190	-1.117	10	30		AAEERN
C[C@H](S)C(=O)N1C[C@H](O)[C@@H](O)C1	235550739	344753909	/nfs/dbraw/zinc/75/39/09/344753909.db2.gz	PNVTYNDHDSTEMN-ZLUOBGJFSA-N	0	0	191.252	-1.131	10	30		AAEERN
C#CCC(=O)N1CC(=O)NC(=O)[C@H]1C	235597254	344758501	/nfs/dbraw/zinc/75/85/01/344758501.db2.gz	NYTBXFQIQSBKHQ-ZCFIWIBFSA-N	0	0	194.190	-1.117	10	30		AAEERN
Cn1cc(C[C@@H](O)C=O)nn1	236075064	344772394	/nfs/dbraw/zinc/77/23/94/344772394.db2.gz	KEGGOBGYTHKKDV-ZCFIWIBFSA-N	0	0	155.157	-1.083	10	30		AAEERN
Cn1cnc(CN/C(N)=N/O)n1	236087615	344772938	/nfs/dbraw/zinc/77/29/38/344772938.db2.gz	ZOECZSIJKCGCFS-UHFFFAOYSA-N	0	0	170.176	-1.391	10	30		AAEERN
Cn1cnc(C(N)=NN)c1	236085025	344772945	/nfs/dbraw/zinc/77/29/45/344772945.db2.gz	PDYVLDXHMOBTDA-UHFFFAOYSA-N	0	0	139.162	-1.001	10	30		AAEERN
Cn1nnc(C/C(N)=N/O)n1	236149673	344775614	/nfs/dbraw/zinc/77/56/14/344775614.db2.gz	QFQCYARTGVSRJN-UHFFFAOYSA-N	0	0	156.149	-1.501	10	30		AAEERN
C#CCNCc1nnn(C)n1	236151012	344775615	/nfs/dbraw/zinc/77/56/15/344775615.db2.gz	TWRMSPHYEFTZLS-UHFFFAOYSA-N	0	0	151.173	-1.067	10	30		AAEERN
Cn1nnc(C[C@@H](O)C=O)n1	236157501	344775867	/nfs/dbraw/zinc/77/58/67/344775867.db2.gz	GAAWANUVALEWSN-SCSAIBSYSA-N	0	0	156.145	-1.688	10	30		AAEERN
Cn1nnc(C[C@H](O)C=O)n1	236165648	344776354	/nfs/dbraw/zinc/77/63/54/344776354.db2.gz	GAAWANUVALEWSN-BYPYZUCNSA-N	0	0	156.145	-1.688	10	30		AAEERN
C#CCC(=O)NCC(N)=O	236170722	344776400	/nfs/dbraw/zinc/77/64/00/344776400.db2.gz	LSBLLQUPUUWSHV-UHFFFAOYSA-N	0	0	140.142	-1.389	10	30		AAEERN
N/C(CN1C[C@H](O)[C@H](O)C1)=N\O	236181790	344776714	/nfs/dbraw/zinc/77/67/14/344776714.db2.gz	BSMKOEYJLRGJCI-SYDPRGILSA-N	0	0	175.188	-2.230	10	30		AAEERN
N/C(CN1C[C@H](O)[C@@H](O)C1)=N\O	236181677	344776774	/nfs/dbraw/zinc/77/67/74/344776774.db2.gz	BSMKOEYJLRGJCI-WHFBIAKZSA-N	0	0	175.188	-2.230	10	30		AAEERN
NN=C(N)c1c[nH]ccc1=O	236197908	344777449	/nfs/dbraw/zinc/77/74/49/344777449.db2.gz	YIKMFGAMUNXBQL-UHFFFAOYSA-N	0	0	152.157	-1.046	10	30		AAEERN
C#CCC(=O)N1CCNC(=O)C1	236415449	344785195	/nfs/dbraw/zinc/78/51/95/344785195.db2.gz	IBQRORHPMCBORE-UHFFFAOYSA-N	0	0	166.180	-1.032	10	30		AAEERN
C#CCC(=O)N[C@H]1CCC(=O)NC1=O	236415024	344785222	/nfs/dbraw/zinc/78/52/22/344785222.db2.gz	XNELVYFGJZDJDZ-LURJTMIESA-N	0	0	194.190	-1.069	10	30		AAEERN
C#CCC(=O)N[C@@H]1CCC(=O)NC1=O	236414915	344785282	/nfs/dbraw/zinc/78/52/82/344785282.db2.gz	XNELVYFGJZDJDZ-ZCFIWIBFSA-N	0	0	194.190	-1.069	10	30		AAEERN
C#CCC(=O)N1CC(=O)NC(=O)C1	236415436	344785289	/nfs/dbraw/zinc/78/52/89/344785289.db2.gz	PXGCIQBBWOADSI-UHFFFAOYSA-N	0	0	180.163	-1.505	10	30		AAEERN
C#CC(=O)N1C[C@@H](O)[C@H](O)C1	236540431	344788199	/nfs/dbraw/zinc/78/81/99/344788199.db2.gz	RVMGTGXZBAVDQG-PHDIDXHHSA-N	0	0	155.153	-1.816	10	30		AAEERN
N#CCN1C[C@@H](O)[C@H](O)C1	236541082	344788270	/nfs/dbraw/zinc/78/82/70/344788270.db2.gz	MAOQWDQKGAEYSV-PHDIDXHHSA-N	0	0	142.158	-1.453	10	30		AAEERN
N#CCCN1C[C@@H](O)[C@H](O)C1	236541343	344788422	/nfs/dbraw/zinc/78/84/22/344788422.db2.gz	YZSRYLQTXQSCOT-RNFRBKRXSA-N	0	0	156.185	-1.063	10	30		AAEERN
O=C(CS)N1C[C@@H](O)[C@H](O)C1	236540781	344788500	/nfs/dbraw/zinc/78/85/00/344788500.db2.gz	HOICJMOGYLRNQC-RFZPGFLSSA-N	0	0	177.225	-1.520	10	30		AAEERN
C#CC(=O)N1C[C@H](O)[C@@H](O)C1	236571207	344789282	/nfs/dbraw/zinc/78/92/82/344789282.db2.gz	RVMGTGXZBAVDQG-WDSKDSINSA-N	0	0	155.153	-1.816	10	30		AAEERN
O=C(CS)N1C[C@H](O)[C@H](O)C1	236572051	344789296	/nfs/dbraw/zinc/78/92/96/344789296.db2.gz	HOICJMOGYLRNQC-SYDPRGILSA-N	0	0	177.225	-1.520	10	30		AAEERN
O=C(CS)N1C[C@H](O)[C@@H](O)C1	236572039	344789448	/nfs/dbraw/zinc/78/94/48/344789448.db2.gz	HOICJMOGYLRNQC-WHFBIAKZSA-N	0	0	177.225	-1.520	10	30		AAEERN
O=CCC[NH+]1C[C@H](O)[C@@H](O)C1	236573482	344789451	/nfs/dbraw/zinc/78/94/51/344789451.db2.gz	KRRULBUFTKZAEH-BQBZGAKWSA-N	0	0	159.185	-1.387	10	30		AAEERN
CNC(=O)/C(=N/O)N1CCOCC1	238319973	344800506	/nfs/dbraw/zinc/80/05/06/344800506.db2.gz	OMTBROZLCZFZLE-TWGQIWQCSA-N	0	0	187.199	-1.148	10	30		AAEERN
C[C@H](C(N)=O)N1CCNC[C@H]1C#N	252541050	344900744	/nfs/dbraw/zinc/90/07/44/344900744.db2.gz	DHQSHYYGIPBXBI-RNFRBKRXSA-N	0	0	182.227	-1.342	10	30		AAEERN
C[C@@H](C(N)=O)N1CCNC[C@H]1C#N	252541048	344900774	/nfs/dbraw/zinc/90/07/74/344900774.db2.gz	DHQSHYYGIPBXBI-NKWVEPMBSA-N	0	0	182.227	-1.342	10	30		AAEERN
C[C@H](CN1CCNC[C@H]1C#N)C(N)=O	252545599	344901010	/nfs/dbraw/zinc/90/10/10/344901010.db2.gz	JMIMQEQBHBJZCP-HTQZYQBOSA-N	0	0	196.254	-1.095	10	30		AAEERN
C[C@@H](CN1CCNC[C@H]1C#N)C(N)=O	252545600	344901458	/nfs/dbraw/zinc/90/14/58/344901458.db2.gz	JMIMQEQBHBJZCP-JGVFFNPUSA-N	0	0	196.254	-1.095	10	30		AAEERN
COS(=O)(=O)C[C@H](O)CO	256046756	344936717	/nfs/dbraw/zinc/93/67/17/344936717.db2.gz	HVOGDWGQZLMROB-SCSAIBSYSA-N	0	0	170.186	-1.684	10	30		AAEERN
COS(=O)(=O)C[C@@H](O)CO	256046755	344936775	/nfs/dbraw/zinc/93/67/75/344936775.db2.gz	HVOGDWGQZLMROB-BYPYZUCNSA-N	0	0	170.186	-1.684	10	30		AAEERN
C[C@H](S)C(=O)N1C[C@@H](O)[C@H](O)C1	300211341	344971236	/nfs/dbraw/zinc/97/12/36/344971236.db2.gz	PNVTYNDHDSTEMN-KVQBGUIXSA-N	0	0	191.252	-1.131	10	30		AAEERN
NC(=O)CSC/C(N)=N/O	300771253	344994882	/nfs/dbraw/zinc/99/48/82/344994882.db2.gz	CUJAWSJNSGEGBH-UHFFFAOYSA-N	0	0	163.202	-1.049	10	30		AAEERN
C#CCN(CC#N)S(N)(=O)=O	300779234	344996786	/nfs/dbraw/zinc/99/67/86/344996786.db2.gz	UHGRPLJAULBIOT-UHFFFAOYSA-N	0	0	173.197	-1.351	10	30		AAEERN
C[C@@H](C#N)S(=O)(=O)CC(N)=O	300860310	345006572	/nfs/dbraw/zinc/00/65/72/345006572.db2.gz	VDHZYWUGBJFHAL-BYPYZUCNSA-N	0	0	176.197	-1.201	10	30		AAEERN
C[C@H](C#N)S(=O)(=O)CC(N)=O	300860311	345006665	/nfs/dbraw/zinc/00/66/65/345006665.db2.gz	VDHZYWUGBJFHAL-SCSAIBSYSA-N	0	0	176.197	-1.201	10	30		AAEERN
N#C[C@]1(NC(=O)CO)CCOC1	306151022	345040347	/nfs/dbraw/zinc/04/03/47/345040347.db2.gz	BISRWWZOVNSPOY-SSDOTTSWSA-N	0	0	170.168	-1.222	10	30		AAEERN
N#C[C@@]1(NC(=O)CO)CCOC1	306151025	345040857	/nfs/dbraw/zinc/04/08/57/345040857.db2.gz	BISRWWZOVNSPOY-ZETCQYMHSA-N	0	0	170.168	-1.222	10	30		AAEERN
CN1CCN(C[C@@H]2CO2)S1(=O)=O	306159081	345049337	/nfs/dbraw/zinc/04/93/37/345049337.db2.gz	ANKVQCLKYUWCHF-ZCFIWIBFSA-N	0	0	192.240	-1.123	10	30		AAEERN
O=C(CCN1CCNC(=O)C1)NO	306162539	345053842	/nfs/dbraw/zinc/05/38/42/345053842.db2.gz	GYBWVONBVMWRTM-UHFFFAOYSA-N	0	0	187.199	-1.686	10	30		AAEERN
C[C@H](C#N)NC(=O)[C@@H]1CNC(=O)N1	306163388	345054808	/nfs/dbraw/zinc/05/48/08/345054808.db2.gz	HNCASIZSPYNADX-UHNVWZDZSA-N	0	0	182.183	-1.304	10	30		AAEERN
N#CCNC(=O)CN1C[C@H](O)CO1	306165059	345056833	/nfs/dbraw/zinc/05/68/33/345056833.db2.gz	OTGWWVWPVNODDB-LURJTMIESA-N	0	0	185.183	-1.766	10	30		AAEERN
N#CCNC(=O)CN1C[C@@H](O)CO1	306165075	345056836	/nfs/dbraw/zinc/05/68/36/345056836.db2.gz	OTGWWVWPVNODDB-ZCFIWIBFSA-N	0	0	185.183	-1.766	10	30		AAEERN
CNC(=O)[C@H](C#N)C(=O)[C@@H](C)O	306165726	345057294	/nfs/dbraw/zinc/05/72/94/345057294.db2.gz	WGBSKCSABIVSAB-RFZPGFLSSA-N	0	0	170.168	-1.178	10	30		AAEERN
CNC(=O)[C@@H](C#N)C(=O)[C@@H](C)O	306165729	345057343	/nfs/dbraw/zinc/05/73/43/345057343.db2.gz	WGBSKCSABIVSAB-UHNVWZDZSA-N	0	0	170.168	-1.178	10	30		AAEERN
C#CCONC1=NC(=O)C(=O)N1	306169902	345060861	/nfs/dbraw/zinc/06/08/61/345060861.db2.gz	RMTOOVRGDJUDRT-UHFFFAOYSA-N	0	0	167.124	-1.847	10	30		AAEERN
C#CC(=O)N1CC[C@@H](CO)[C@H](O)C1	306179127	345070614	/nfs/dbraw/zinc/07/06/14/345070614.db2.gz	QTCLYNPIURHRJS-JGVFFNPUSA-N	0	0	183.207	-1.179	10	30		AAEERN
C#CC(=O)N1CC[C@H](CO)[C@@H](O)C1	306179129	345070648	/nfs/dbraw/zinc/07/06/48/345070648.db2.gz	QTCLYNPIURHRJS-SFYZADRCSA-N	0	0	183.207	-1.179	10	30		AAEERN
C#CC(=O)N1CC[C@H](CO)[C@H](O)C1	306179125	345070756	/nfs/dbraw/zinc/07/07/56/345070756.db2.gz	QTCLYNPIURHRJS-HTQZYQBOSA-N	0	0	183.207	-1.179	10	30		AAEERN
O=CCN1CC[C@@](O)(CO)C1	306180465	345071884	/nfs/dbraw/zinc/07/18/84/345071884.db2.gz	RSLXZNINLWMHNS-ZETCQYMHSA-N	0	0	159.185	-1.386	10	30		AAEERN
O=CCN1CC[C@](O)(CO)C1	306180456	345071999	/nfs/dbraw/zinc/07/19/99/345071999.db2.gz	RSLXZNINLWMHNS-SSDOTTSWSA-N	0	0	159.185	-1.386	10	30		AAEERN
O=S1(=O)NCCCN1C[C@H]1CO1	306186593	345076559	/nfs/dbraw/zinc/07/65/59/345076559.db2.gz	BHWZDRVUNGMWEQ-LURJTMIESA-N	0	0	192.240	-1.075	10	30		AAEERN
O=S1(=O)NCCCN1C[C@@H]1CO1	306186597	345076579	/nfs/dbraw/zinc/07/65/79/345076579.db2.gz	BHWZDRVUNGMWEQ-ZCFIWIBFSA-N	0	0	192.240	-1.075	10	30		AAEERN
C#CC(=O)NCc1nnc(N)o1	306190069	345080154	/nfs/dbraw/zinc/08/01/54/345080154.db2.gz	PYLZUOHNAYOQHP-UHFFFAOYSA-N	0	0	166.140	-1.099	10	30		AAEERN
C[C@@H](C#N)NC(=O)[C@@H]1CNC(=O)N1	306191094	345081469	/nfs/dbraw/zinc/08/14/69/345081469.db2.gz	HNCASIZSPYNADX-WHFBIAKZSA-N	0	0	182.183	-1.304	10	30		AAEERN
C#C[C@H](NN)c1cn(C)nn1	306195277	345084640	/nfs/dbraw/zinc/08/46/40/345084640.db2.gz	OLAWCJWFDKOELB-YFKPBYRVSA-N	0	0	151.173	-1.047	10	30		AAEERN
C#C[C@@H](NN)c1cn(C)nn1	306195275	345084713	/nfs/dbraw/zinc/08/47/13/345084713.db2.gz	OLAWCJWFDKOELB-RXMQYKEDSA-N	0	0	151.173	-1.047	10	30		AAEERN
CNC(=O)[C@H](C#N)C(=O)[C@H](C)O	306196710	345086307	/nfs/dbraw/zinc/08/63/07/345086307.db2.gz	WGBSKCSABIVSAB-CRCLSJGQSA-N	0	0	170.168	-1.178	10	30		AAEERN
CNC(=O)[C@@H](C#N)C(=O)[C@H](C)O	306196712	345086382	/nfs/dbraw/zinc/08/63/82/345086382.db2.gz	WGBSKCSABIVSAB-WHFBIAKZSA-N	0	0	170.168	-1.178	10	30		AAEERN
O=C(CN1CC(=O)NC(=O)C1)NO	306199836	345088724	/nfs/dbraw/zinc/08/87/24/345088724.db2.gz	KYQPQEJNUMTDBS-UHFFFAOYSA-N	0	0	187.155	-2.550	10	30		AAEERN
Cn1cc(/C=N/NC(N)=S)nn1	306205665	345095390	/nfs/dbraw/zinc/09/53/90/345095390.db2.gz	SHVFXSYHVBDLND-FARCUNLSSA-N	0	0	184.228	-1.018	10	30		AAEERN
C#CC(=O)N[C@H](CC)C(N)=O	306208470	345097638	/nfs/dbraw/zinc/09/76/38/345097638.db2.gz	FKZFDMQWHOGBFP-RXMQYKEDSA-N	0	0	154.169	-1.000	10	30		AAEERN
C#CCON1CCC(=O)NCC1=O	306211847	345101456	/nfs/dbraw/zinc/10/14/56/345101456.db2.gz	UYUNRIYNDKVHTL-UHFFFAOYSA-N	0	0	182.179	-1.100	10	30		AAEERN
CNC(=O)C(C)(C)N/C(N)=N/O	306217938	345110297	/nfs/dbraw/zinc/11/02/97/345110297.db2.gz	DTEMTEIYDSSCBP-UHFFFAOYSA-N	0	0	174.204	-1.196	10	30		AAEERN
CNC(=O)NCC(=O)N[C@H](C)C#N	306219651	345111970	/nfs/dbraw/zinc/11/19/70/345111970.db2.gz	GTYGHLDQBCVBBP-RXMQYKEDSA-N	0	0	184.199	-1.056	10	30		AAEERN
C[C@@H](C#N)N1CC(=O)N[C@H](CO)C1	306222486	345115250	/nfs/dbraw/zinc/11/52/50/345115250.db2.gz	QQSZFFXTSWAERA-BQBZGAKWSA-N	0	0	183.211	-1.309	10	30		AAEERN
C[C@H](C#N)N1CC(=O)N[C@H](CO)C1	306222487	345115281	/nfs/dbraw/zinc/11/52/81/345115281.db2.gz	QQSZFFXTSWAERA-RQJHMYQMSA-N	0	0	183.211	-1.309	10	30		AAEERN
N#CCCN1CC(=O)N[C@H](CO)C1	306225234	345118996	/nfs/dbraw/zinc/11/89/96/345118996.db2.gz	LNWYHCHKOLMKBY-ZETCQYMHSA-N	0	0	183.211	-1.307	10	30		AAEERN
CNC(=O)CC(=O)NCC#N	306229788	345123010	/nfs/dbraw/zinc/12/30/10/345123010.db2.gz	JONNNEFJIMXUCR-UHFFFAOYSA-N	0	0	155.157	-1.238	10	30		AAEERN
O=C(CN1CCOCC1)NO	306238129	345131158	/nfs/dbraw/zinc/13/11/58/345131158.db2.gz	QVAFIBSDBYHVJM-UHFFFAOYSA-N	0	0	160.173	-1.176	10	30		AAEERN
C#CCNC(=O)[C@H](C)N1C[C@H](O)CO1	306242098	345134212	/nfs/dbraw/zinc/13/42/12/345134212.db2.gz	VMWRFZHNSDQPPV-YUMQZZPRSA-N	0	0	198.222	-1.268	10	30		AAEERN
C#CCNC(=O)[C@@H](C)N1C[C@H](O)CO1	306242097	345134270	/nfs/dbraw/zinc/13/42/70/345134270.db2.gz	VMWRFZHNSDQPPV-SFYZADRCSA-N	0	0	198.222	-1.268	10	30		AAEERN
C#CC(=O)N[C@@H]1COC[C@H]1O	306243822	345135941	/nfs/dbraw/zinc/13/59/41/345135941.db2.gz	AOCKSNIVGRIZOA-PHDIDXHHSA-N	0	0	155.153	-1.505	10	30		AAEERN
Cn1cc(C(N)=NN)nn1	306244635	345136669	/nfs/dbraw/zinc/13/66/69/345136669.db2.gz	VEUBXBHWIPLDCK-UHFFFAOYSA-N	0	0	140.150	-1.606	10	30		AAEERN
C#CC(=O)N1C[C@H](O)CO1	306248157	345139630	/nfs/dbraw/zinc/13/96/30/345139630.db2.gz	XBXNGTAXSQFJLI-YFKPBYRVSA-N	0	0	141.126	-1.246	10	30		AAEERN
C#CC(=O)N[C@H](C)C(N)=O	306251243	345143037	/nfs/dbraw/zinc/14/30/37/345143037.db2.gz	ZTLCBZILLWRPSU-SCSAIBSYSA-N	0	0	140.142	-1.390	10	30		AAEERN
O=CCN1C[C@@H](O)[C@@H](CO)C1	306253668	345145176	/nfs/dbraw/zinc/14/51/76/345145176.db2.gz	KTHRWWQKHQZPEE-RNFRBKRXSA-N	0	0	159.185	-1.530	10	30		AAEERN
O=CCN1C[C@@H](CO)[C@@H](O)C1	306253666	345145239	/nfs/dbraw/zinc/14/52/39/345145239.db2.gz	KTHRWWQKHQZPEE-BQBZGAKWSA-N	0	0	159.185	-1.530	10	30		AAEERN
O=CCN1C[C@@H](O)[C@H](CO)C1	306253667	345145289	/nfs/dbraw/zinc/14/52/89/345145289.db2.gz	KTHRWWQKHQZPEE-NKWVEPMBSA-N	0	0	159.185	-1.530	10	30		AAEERN
O=CCN1C[C@H](O)[C@@H](CO)C1	306253669	345145429	/nfs/dbraw/zinc/14/54/29/345145429.db2.gz	KTHRWWQKHQZPEE-RQJHMYQMSA-N	0	0	159.185	-1.530	10	30		AAEERN
CNC(=NN)c1cnn(C)n1	306256342	345147466	/nfs/dbraw/zinc/14/74/66/345147466.db2.gz	YGHJBLFCOVTLEK-UHFFFAOYSA-N	0	0	154.177	-1.345	10	30		AAEERN
NC(=O)N1C[C@@H](O)C[C@H]1C(=O)NO	306258050	345148500	/nfs/dbraw/zinc/14/85/00/345148500.db2.gz	ZIPOFVJXVAKDQY-IMJSIDKUSA-N	0	0	189.171	-1.994	10	30		AAEERN
NC(=O)N1C[C@H](O)C[C@H]1C(=O)NO	306258043	345148670	/nfs/dbraw/zinc/14/86/70/345148670.db2.gz	ZIPOFVJXVAKDQY-DMTCNVIQSA-N	0	0	189.171	-1.994	10	30		AAEERN
C#CC(=O)NCCS(C)(=O)=O	306259488	345149744	/nfs/dbraw/zinc/14/97/44/345149744.db2.gz	JGAKVRYNTZIFEZ-UHFFFAOYSA-N	0	0	175.209	-1.220	10	30		AAEERN
N#CCCN1C[C@H](O)C[C@@H]1C(N)=O	306259846	345150453	/nfs/dbraw/zinc/15/04/53/345150453.db2.gz	UGELJVZJUUBHMR-RNFRBKRXSA-N	0	0	183.211	-1.179	10	30		AAEERN
N#CCCN1C[C@@H](O)C[C@@H]1C(N)=O	306259845	345150486	/nfs/dbraw/zinc/15/04/86/345150486.db2.gz	UGELJVZJUUBHMR-NKWVEPMBSA-N	0	0	183.211	-1.179	10	30		AAEERN
C#CCON1C(=O)CNC(=O)[C@H]1C	306259948	345150508	/nfs/dbraw/zinc/15/05/08/345150508.db2.gz	JRHZXVPQRKONSY-ZCFIWIBFSA-N	0	0	182.179	-1.102	10	30		AAEERN
C#CCON1C(=O)CNC(=O)[C@@H]1C	306259946	345150576	/nfs/dbraw/zinc/15/05/76/345150576.db2.gz	JRHZXVPQRKONSY-LURJTMIESA-N	0	0	182.179	-1.102	10	30		AAEERN
N#CCCN1C[C@H](O)C[C@H]1C(N)=O	306259847	345150601	/nfs/dbraw/zinc/15/06/01/345150601.db2.gz	UGELJVZJUUBHMR-RQJHMYQMSA-N	0	0	183.211	-1.179	10	30		AAEERN
N#CCCN1C[C@@H](O)C[C@H]1C(N)=O	306259844	345150615	/nfs/dbraw/zinc/15/06/15/345150615.db2.gz	UGELJVZJUUBHMR-BQBZGAKWSA-N	0	0	183.211	-1.179	10	30		AAEERN
O=S1(=O)NCCN1C[C@H]1CO1	306262473	345153036	/nfs/dbraw/zinc/15/30/36/345153036.db2.gz	YPKOSLPFDIHFQM-YFKPBYRVSA-N	0	0	178.213	-1.465	10	30		AAEERN
O=S1(=O)NCCN1C[C@@H]1CO1	306262470	345153142	/nfs/dbraw/zinc/15/31/42/345153142.db2.gz	YPKOSLPFDIHFQM-RXMQYKEDSA-N	0	0	178.213	-1.465	10	30		AAEERN
N/C(=N\O)N[C@@H]1COC[C@H]1O	306267805	345156525	/nfs/dbraw/zinc/15/65/25/345156525.db2.gz	JKKZXAUNZGAOMY-QWWZWVQMSA-N	0	0	161.161	-1.960	10	30		AAEERN
C#CCOn1cn[nH]c1=O	306271906	345159616	/nfs/dbraw/zinc/15/96/16/345159616.db2.gz	VFLFLWSLBQHYLK-UHFFFAOYSA-N	0	0	139.114	-1.367	10	30		AAEERN
C#CC(=O)NC1(C(N)=O)CC1	306276034	345163430	/nfs/dbraw/zinc/16/34/30/345163430.db2.gz	DMZDXXLXVCYRTB-UHFFFAOYSA-N	0	0	152.153	-1.246	10	30		AAEERN
C#CCC(=O)N[C@@H](C)C(N)=O	306278012	345164675	/nfs/dbraw/zinc/16/46/75/345164675.db2.gz	VOKVNYKKMOFQER-YFKPBYRVSA-N	0	0	154.169	-1.000	10	30		AAEERN
N#Cc1nncn1CC(N)=O	306278353	345165043	/nfs/dbraw/zinc/16/50/43/345165043.db2.gz	GMWRYZHYXJQJHJ-UHFFFAOYSA-N	0	0	151.129	-1.365	10	30		AAEERN
C#CC(=O)N[C@H]1CCS(=O)(=O)C1	306290025	345172326	/nfs/dbraw/zinc/17/23/26/345172326.db2.gz	OSTOTKVXLZOLFA-LURJTMIESA-N	0	0	187.220	-1.077	10	30		AAEERN
C#CC(=O)N[C@@H]1CCS(=O)(=O)C1	306290028	345172392	/nfs/dbraw/zinc/17/23/92/345172392.db2.gz	OSTOTKVXLZOLFA-ZCFIWIBFSA-N	0	0	187.220	-1.077	10	30		AAEERN
CNC(=NN)c1cn(C)nn1	306296475	345177368	/nfs/dbraw/zinc/17/73/68/345177368.db2.gz	CXDHNQVTCAZTQJ-UHFFFAOYSA-N	0	0	154.177	-1.345	10	30		AAEERN
N/C(=N\O)N1CCC[C@@](O)(CO)C1	306296823	345177755	/nfs/dbraw/zinc/17/77/55/345177755.db2.gz	ILARRBCGAYYZNN-ZETCQYMHSA-N	0	0	189.215	-1.491	10	30		AAEERN
N/C(=N\O)N1CCC[C@](O)(CO)C1	306296822	345178106	/nfs/dbraw/zinc/17/81/06/345178106.db2.gz	ILARRBCGAYYZNN-SSDOTTSWSA-N	0	0	189.215	-1.491	10	30		AAEERN
N#CCN1CCNS1(=O)=O	306310777	345190173	/nfs/dbraw/zinc/19/01/73/345190173.db2.gz	MIGAQBOGUYSQTA-UHFFFAOYSA-N	0	0	161.186	-1.340	10	30		AAEERN
C#CCN(CC#C)S(N)(=O)=O	306321529	345199693	/nfs/dbraw/zinc/19/96/93/345199693.db2.gz	MVKQJQDJOUYQFQ-UHFFFAOYSA-N	0	0	172.209	-1.242	10	30		AAEERN
C#CC(=O)N1CC2(CNC(=O)C2)C1	306330002	345207501	/nfs/dbraw/zinc/20/75/01/345207501.db2.gz	DKGGJHGFESTUQU-UHFFFAOYSA-N	0	0	178.191	-1.032	10	30		AAEERN
N#CCC(=O)N[C@@H]1COC[C@H]1O	306334015	345210685	/nfs/dbraw/zinc/21/06/85/345210685.db2.gz	FUGVJAGXQIULDY-PHDIDXHHSA-N	0	0	170.168	-1.224	10	30		AAEERN
O=C1CCC(C(=O)NO)=NN1	306337768	345212998	/nfs/dbraw/zinc/21/29/98/345212998.db2.gz	UMISODVDYSLSTQ-UHFFFAOYSA-N	0	0	157.129	-1.242	10	30		AAEERN
C#CC(=O)NCCNC(N)=O	306337252	345213320	/nfs/dbraw/zinc/21/33/20/345213320.db2.gz	HGYAURQESVIZQG-UHFFFAOYSA-N	0	0	155.157	-1.596	10	30		AAEERN
C#CCN(C)C(=O)C(=O)NC	306359359	345230033	/nfs/dbraw/zinc/23/00/33/345230033.db2.gz	BSCSQLZPUNUBSU-UHFFFAOYSA-N	0	0	154.169	-1.176	10	30		AAEERN
C#CC(=O)N(C)[C@H](C)C(N)=O	306364740	345235052	/nfs/dbraw/zinc/23/50/52/345235052.db2.gz	FEIQFBCXQWGJCR-RXMQYKEDSA-N	0	0	154.169	-1.048	10	30		AAEERN
C#CC(=O)N(C)[C@@H](C)C(N)=O	306364745	345235171	/nfs/dbraw/zinc/23/51/71/345235171.db2.gz	FEIQFBCXQWGJCR-YFKPBYRVSA-N	0	0	154.169	-1.048	10	30		AAEERN
C#CC(=O)N1CC[C@H](C(N)=O)C1	306378236	345244294	/nfs/dbraw/zinc/24/42/94/345244294.db2.gz	NEKGRCPSGHAKHH-LURJTMIESA-N	0	0	166.180	-1.047	10	30		AAEERN
C#CC(=O)N1CC[C@@H](C(N)=O)C1	306378238	345244437	/nfs/dbraw/zinc/24/44/37/345244437.db2.gz	NEKGRCPSGHAKHH-ZCFIWIBFSA-N	0	0	166.180	-1.047	10	30		AAEERN
C[C@H](C#N)C(=O)NC1=NCC(=O)N1	306392031	345254500	/nfs/dbraw/zinc/25/45/00/345254500.db2.gz	FAVBLAWWLUZJKQ-SCSAIBSYSA-N	0	0	180.167	-1.252	10	30		AAEERN
C[C@@H](C#N)C(=O)NC1=NCC(=O)N1	306392029	345254904	/nfs/dbraw/zinc/25/49/04/345254904.db2.gz	FAVBLAWWLUZJKQ-BYPYZUCNSA-N	0	0	180.167	-1.252	10	30		AAEERN
N#CCC(=O)NC1=NCC(=O)N1	306401020	345262014	/nfs/dbraw/zinc/26/20/14/345262014.db2.gz	PDRHSZSVMVOTMS-UHFFFAOYSA-N	0	0	166.140	-1.498	10	30		AAEERN
O=C1CC(C(=O)NO)CC(=O)N1	306403004	345263210	/nfs/dbraw/zinc/26/32/10/345263210.db2.gz	RDIZSPJFNQZQLQ-UHFFFAOYSA-N	0	0	172.140	-1.455	10	30		AAEERN
N/C(=N\O)N1CC[C@@](O)(CO)C1	306405043	345265069	/nfs/dbraw/zinc/26/50/69/345265069.db2.gz	JBFDXIOYPBUUGC-LURJTMIESA-N	0	0	175.188	-1.881	10	30		AAEERN
N/C(=N\O)N1CC[C@](O)(CO)C1	306405045	345265207	/nfs/dbraw/zinc/26/52/07/345265207.db2.gz	JBFDXIOYPBUUGC-ZCFIWIBFSA-N	0	0	175.188	-1.881	10	30		AAEERN
CC#CC(=O)N(C)CC(N)=O	306407983	345267882	/nfs/dbraw/zinc/26/78/82/345267882.db2.gz	HLWPKLSTQAQWCX-UHFFFAOYSA-N	0	0	154.169	-1.047	10	30		AAEERN
C#CCNCc1nnnn1C	306412713	345271793	/nfs/dbraw/zinc/27/17/93/345271793.db2.gz	MDDTWQWGIBPHHU-UHFFFAOYSA-N	0	0	151.173	-1.067	10	30		AAEERN
COCC(=O)NCC#CCO	306420619	345277896	/nfs/dbraw/zinc/27/78/96/345277896.db2.gz	GIILGZDTRXSHGQ-UHFFFAOYSA-N	0	0	157.169	-1.255	10	30		AAEERN
C[C@@H](C#N)N1CC[C@@](O)(C(N)=O)C1	306425874	345282885	/nfs/dbraw/zinc/28/28/85/345282885.db2.gz	QYGOQOKCXVHKJQ-XPUUQOCRSA-N	0	0	183.211	-1.179	10	30		AAEERN
C[C@@H](C#N)N1CC[C@](O)(C(N)=O)C1	306425872	345282922	/nfs/dbraw/zinc/28/29/22/345282922.db2.gz	QYGOQOKCXVHKJQ-POYBYMJQSA-N	0	0	183.211	-1.179	10	30		AAEERN
C[C@H](C#N)N1CC[C@](O)(C(N)=O)C1	306425871	345283151	/nfs/dbraw/zinc/28/31/51/345283151.db2.gz	QYGOQOKCXVHKJQ-HTRCEHHLSA-N	0	0	183.211	-1.179	10	30		AAEERN
C[C@H](C#N)N1CC[C@@](O)(C(N)=O)C1	306425873	345283265	/nfs/dbraw/zinc/28/32/65/345283265.db2.gz	QYGOQOKCXVHKJQ-SVRRBLITSA-N	0	0	183.211	-1.179	10	30		AAEERN
C[C@@H](C#N)NC(=O)CC(N)=O	306430637	345288639	/nfs/dbraw/zinc/28/86/39/345288639.db2.gz	ZUNYZRGMRBXOHS-BYPYZUCNSA-N	0	0	155.157	-1.110	10	30		AAEERN
C[C@H](C#N)NC(=O)CC(N)=O	306430638	345288902	/nfs/dbraw/zinc/28/89/02/345288902.db2.gz	ZUNYZRGMRBXOHS-SCSAIBSYSA-N	0	0	155.157	-1.110	10	30		AAEERN
C#CC(=O)N1CC[C@@H](NC(N)=O)C1	306433020	345292291	/nfs/dbraw/zinc/29/22/91/345292291.db2.gz	VLKQYRQNMJAJDP-ZCFIWIBFSA-N	0	0	181.195	-1.111	10	30		AAEERN
C#CC(=O)N1CC[C@H](NC(N)=O)C1	306433019	345292552	/nfs/dbraw/zinc/29/25/52/345292552.db2.gz	VLKQYRQNMJAJDP-LURJTMIESA-N	0	0	181.195	-1.111	10	30		AAEERN
C#CC(=O)N[C@@H](CO)C(N)=O	306436185	345296597	/nfs/dbraw/zinc/29/65/97/345296597.db2.gz	CNCPCTXIEQFVGK-BYPYZUCNSA-N	0	0	156.141	-2.418	10	30		AAEERN
CN(C)S(=O)(=O)CC(=O)NO	306436398	345297105	/nfs/dbraw/zinc/29/71/05/345297105.db2.gz	CZGWCUSSJCGTRQ-UHFFFAOYSA-N	0	0	182.201	-1.617	10	30		AAEERN
C[C@H](C#N)NC(=O)[C@H]1CNC(=O)N1	306437864	345298475	/nfs/dbraw/zinc/29/84/75/345298475.db2.gz	HNCASIZSPYNADX-RFZPGFLSSA-N	0	0	182.183	-1.304	10	30		AAEERN
C#CC(=O)N1CC(=O)N[C@H](CO)C1	306448538	345308416	/nfs/dbraw/zinc/30/84/16/345308416.db2.gz	WAEDHHPCQXENAC-LURJTMIESA-N	0	0	182.179	-2.061	10	30		AAEERN
C=CCNC(=O)[C@@H]1CNC(=O)N1	306449739	345310206	/nfs/dbraw/zinc/31/02/06/345310206.db2.gz	NJUIJJPADFOFNV-YFKPBYRVSA-N	0	0	169.184	-1.030	10	30		AAEERN
C#CC(=O)N1CC[C@@](O)(C(N)=O)C1	306457288	345316851	/nfs/dbraw/zinc/31/68/51/345316851.db2.gz	YYYOUHTUHBDQFG-QMMMGPOBSA-N	0	0	182.179	-1.932	10	30		AAEERN
C#CC(=O)N1CC[C@](O)(C(N)=O)C1	306457286	345316876	/nfs/dbraw/zinc/31/68/76/345316876.db2.gz	YYYOUHTUHBDQFG-MRVPVSSYSA-N	0	0	182.179	-1.932	10	30		AAEERN
C#CC[N@@H+]1C[C@@H](O)[C@H](CO)C1	306466069	345326678	/nfs/dbraw/zinc/32/66/78/345326678.db2.gz	KHEPWULAZWEHRI-JGVFFNPUSA-N	0	0	155.197	-1.095	10	30		AAEERN
C#CC[N@H+]1C[C@@H](CO)[C@@H](O)C1	306466073	345326811	/nfs/dbraw/zinc/32/68/11/345326811.db2.gz	KHEPWULAZWEHRI-YUMQZZPRSA-N	0	0	155.197	-1.095	10	30		AAEERN
C#CC[N@@H+]1C[C@@H](O)[C@@H](CO)C1	306466067	345326860	/nfs/dbraw/zinc/32/68/60/345326860.db2.gz	KHEPWULAZWEHRI-HTQZYQBOSA-N	0	0	155.197	-1.095	10	30		AAEERN
C#CC[N@@H+]1C[C@H](O)[C@@H](CO)C1	306466071	345326891	/nfs/dbraw/zinc/32/68/91/345326891.db2.gz	KHEPWULAZWEHRI-SFYZADRCSA-N	0	0	155.197	-1.095	10	30		AAEERN
C#CCC(=O)N[C@H](C)C(N)=O	306469710	345332283	/nfs/dbraw/zinc/33/22/83/345332283.db2.gz	VOKVNYKKMOFQER-RXMQYKEDSA-N	0	0	154.169	-1.000	10	30		AAEERN
N/C(=N\O)N1C[C@@H](O)[C@H](CO)C1	306472731	345336169	/nfs/dbraw/zinc/33/61/69/345336169.db2.gz	TYEPRRZSDDAUKG-CRCLSJGQSA-N	0	0	175.188	-2.025	10	30		AAEERN
N/C(=N\O)N1C[C@@H](CO)[C@@H](O)C1	306472737	345336443	/nfs/dbraw/zinc/33/64/43/345336443.db2.gz	TYEPRRZSDDAUKG-WHFBIAKZSA-N	0	0	175.188	-2.025	10	30		AAEERN
N/C(=N\O)N1C[C@H](O)[C@@H](CO)C1	306472735	345336468	/nfs/dbraw/zinc/33/64/68/345336468.db2.gz	TYEPRRZSDDAUKG-UHNVWZDZSA-N	0	0	175.188	-2.025	10	30		AAEERN
N/C(=N\O)N1C[C@@H](O)[C@@H](CO)C1	306472733	345336536	/nfs/dbraw/zinc/33/65/36/345336536.db2.gz	TYEPRRZSDDAUKG-RFZPGFLSSA-N	0	0	175.188	-2.025	10	30		AAEERN
CC[C@H](NC(N)=O)C(=O)NO	306474065	345338229	/nfs/dbraw/zinc/33/82/29/345338229.db2.gz	VMDSMASFZKYDRJ-VKHMYHEASA-N	0	0	161.161	-1.061	10	30		AAEERN
CC[C@@H](NC(N)=O)C(=O)NO	306474064	345338295	/nfs/dbraw/zinc/33/82/95/345338295.db2.gz	VMDSMASFZKYDRJ-GSVOUGTGSA-N	0	0	161.161	-1.061	10	30		AAEERN
C#CC(=O)NN1CC(=O)NC1=O	306476769	345343028	/nfs/dbraw/zinc/34/30/28/345343028.db2.gz	JWIHQZSNYKYZIT-UHFFFAOYSA-N	0	0	167.124	-1.797	10	30		AAEERN
N#CCC1(O)CN(S(N)(=O)=O)C1	306477535	345343935	/nfs/dbraw/zinc/34/39/35/345343935.db2.gz	AYBVSEDICKVPIH-UHFFFAOYSA-N	0	0	191.212	-1.850	10	30		AAEERN
Cn1nncc1C(=O)NO	306478966	345345682	/nfs/dbraw/zinc/34/56/82/345345682.db2.gz	FFRJRLRMRBQHHV-UHFFFAOYSA-N	0	0	142.118	-1.066	10	30		AAEERN
O=C(C[C@@H]1NC(=O)NC1=O)NO	306480736	345348515	/nfs/dbraw/zinc/34/85/15/345348515.db2.gz	NHXPOIIYEHJBRK-REOHCLBHSA-N	0	0	173.128	-1.910	10	30		AAEERN
O=C(NO)c1ncn[nH]1	306480849	345349417	/nfs/dbraw/zinc/34/94/17/345349417.db2.gz	ITTUJJVULMKNHC-UHFFFAOYSA-N	0	0	128.091	-1.076	10	30		AAEERN
O=C1NC[C@@H](C(=O)NO)N1	306482846	345351273	/nfs/dbraw/zinc/35/12/73/345351273.db2.gz	OGHPTNDRYKNHFA-REOHCLBHSA-N	0	0	145.118	-1.827	10	30		AAEERN
O=C1NC[C@H](C(=O)NO)N1	306482848	345351325	/nfs/dbraw/zinc/35/13/25/345351325.db2.gz	OGHPTNDRYKNHFA-UWTATZPHSA-N	0	0	145.118	-1.827	10	30		AAEERN
C#CC(=O)NOCCO	306483958	345352603	/nfs/dbraw/zinc/35/26/03/345352603.db2.gz	QRUXJDNXVNQAHS-UHFFFAOYSA-N	0	0	129.115	-1.340	10	30		AAEERN
N#CCNC(=O)[C@H]1CNC(=O)N1	306484316	345353598	/nfs/dbraw/zinc/35/35/98/345353598.db2.gz	PSBUJYLZDGCWKR-SCSAIBSYSA-N	0	0	168.156	-1.692	10	30		AAEERN
N#CCNC(=O)[C@@H]1CNC(=O)N1	306484315	345353628	/nfs/dbraw/zinc/35/36/28/345353628.db2.gz	PSBUJYLZDGCWKR-BYPYZUCNSA-N	0	0	168.156	-1.692	10	30		AAEERN
C[C@@H](C#N)NC(=O)[C@H]1CNC(=O)N1	306485706	345355184	/nfs/dbraw/zinc/35/51/84/345355184.db2.gz	HNCASIZSPYNADX-CRCLSJGQSA-N	0	0	182.183	-1.304	10	30		AAEERN
C#CC(=O)NC[C@@H]1CNC(=O)O1	306487216	345357118	/nfs/dbraw/zinc/35/71/18/345357118.db2.gz	UBNQZPFAJCBFSR-RXMQYKEDSA-N	0	0	168.152	-1.156	10	30		AAEERN
CC#CC(=O)N[C@@H]1COC[C@H]1O	306487233	345357171	/nfs/dbraw/zinc/35/71/71/345357171.db2.gz	IRSWSJIWYSRRQV-RNFRBKRXSA-N	0	0	169.180	-1.114	10	30		AAEERN
C#CC(=O)NC[C@H]1CNC(=O)O1	306487217	345357217	/nfs/dbraw/zinc/35/72/17/345357217.db2.gz	UBNQZPFAJCBFSR-YFKPBYRVSA-N	0	0	168.152	-1.156	10	30		AAEERN
O=C(Cn1cnnn1)NO	306488337	345359151	/nfs/dbraw/zinc/35/91/51/345359151.db2.gz	KGNKINYUOAVFSL-UHFFFAOYSA-N	0	0	143.106	-1.822	10	30		AAEERN
CC#CCN1C[C@@H](O)C[C@@H]1C(N)=O	306495734	345369339	/nfs/dbraw/zinc/36/93/39/345369339.db2.gz	VVXOYTTYPWIXFM-JGVFFNPUSA-N	0	0	182.223	-1.070	10	30		AAEERN
CC#CCN1C[C@@H](O)C[C@H]1C(N)=O	306495736	345369389	/nfs/dbraw/zinc/36/93/89/345369389.db2.gz	VVXOYTTYPWIXFM-YUMQZZPRSA-N	0	0	182.223	-1.070	10	30		AAEERN
CC#CCN1C[C@H](O)C[C@@H]1C(N)=O	306495733	345369433	/nfs/dbraw/zinc/36/94/33/345369433.db2.gz	VVXOYTTYPWIXFM-HTQZYQBOSA-N	0	0	182.223	-1.070	10	30		AAEERN
CC#CCN1C[C@H](O)C[C@H]1C(N)=O	306495735	345369871	/nfs/dbraw/zinc/36/98/71/345369871.db2.gz	VVXOYTTYPWIXFM-SFYZADRCSA-N	0	0	182.223	-1.070	10	30		AAEERN
N#CCN[C@H]1COC[C@H]1O	306500772	345374427	/nfs/dbraw/zinc/37/44/27/345374427.db2.gz	PJDDALBHMMJROB-NTSWFWBYSA-N	0	0	142.158	-1.141	10	30		AAEERN
N#CCN[C@H]1COC[C@@H]1O	306500775	345374507	/nfs/dbraw/zinc/37/45/07/345374507.db2.gz	PJDDALBHMMJROB-WDSKDSINSA-N	0	0	142.158	-1.141	10	30		AAEERN
N#CCN[C@@H]1COC[C@@H]1O	306500774	345374543	/nfs/dbraw/zinc/37/45/43/345374543.db2.gz	PJDDALBHMMJROB-RITPCOANSA-N	0	0	142.158	-1.141	10	30		AAEERN
N#CCN[C@@H]1COC[C@H]1O	306500773	345374723	/nfs/dbraw/zinc/37/47/23/345374723.db2.gz	PJDDALBHMMJROB-PHDIDXHHSA-N	0	0	142.158	-1.141	10	30		AAEERN
C#CC(=O)NCC(=O)NC	306504410	345378338	/nfs/dbraw/zinc/37/83/38/345378338.db2.gz	RFNPEZIVGRBDPP-UHFFFAOYSA-N	0	0	140.142	-1.518	10	30		AAEERN
CCS(=O)(=O)CC(=O)NO	306505972	345379688	/nfs/dbraw/zinc/37/96/88/345379688.db2.gz	UUFYTAANZXWOFI-UHFFFAOYSA-N	0	0	167.186	-1.074	10	30		AAEERN
C#CCNC(=O)N[C@H]1COC[C@@H]1O	306514742	345385484	/nfs/dbraw/zinc/38/54/84/345385484.db2.gz	BGMQKZLCLPXOLE-BQBZGAKWSA-N	0	0	184.195	-1.322	10	30		AAEERN
C#CCNC(=O)N[C@@H]1COC[C@@H]1O	306514745	345385581	/nfs/dbraw/zinc/38/55/81/345385581.db2.gz	BGMQKZLCLPXOLE-RQJHMYQMSA-N	0	0	184.195	-1.322	10	30		AAEERN
CN1CCN(C[C@H]2CO2)S1(=O)=O	306517559	345388748	/nfs/dbraw/zinc/38/87/48/345388748.db2.gz	ANKVQCLKYUWCHF-LURJTMIESA-N	0	0	192.240	-1.123	10	30		AAEERN
N#Cc1nccc(S(N)(=O)=O)n1	306528721	345400404	/nfs/dbraw/zinc/40/04/04/345400404.db2.gz	HMXYHXUZMKGEGK-UHFFFAOYSA-N	0	0	184.180	-1.004	10	30		AAEERN
N#CCNC(=O)C(=O)N1CCC1	306532431	345404000	/nfs/dbraw/zinc/40/40/00/345404000.db2.gz	MAFITNLVULFWEN-UHFFFAOYSA-N	0	0	167.168	-1.142	10	30		AAEERN
NC(=O)C1(C(=O)NO)CC1	306537130	345409844	/nfs/dbraw/zinc/40/98/44/345409844.db2.gz	NQKNMKVRCBVQBU-UHFFFAOYSA-N	0	0	144.130	-1.243	10	30		AAEERN
C=CCO[C@@H]1OC[C@H](O)[C@H](O)[C@H]1O	306538473	345411917	/nfs/dbraw/zinc/41/19/17/345411917.db2.gz	SQPCRAFFYUVIQE-RULNZFCNSA-N	0	0	190.195	-1.372	10	30		AAEERN
CN1CC[C@@H](C(=O)NO)C1=O	306544624	345418734	/nfs/dbraw/zinc/41/87/34/345418734.db2.gz	VIIQUVPMJUVFCM-BYPYZUCNSA-N	0	0	158.157	-1.030	10	30		AAEERN
CN1CC[C@H](C(=O)NO)C1=O	306544625	345418822	/nfs/dbraw/zinc/41/88/22/345418822.db2.gz	VIIQUVPMJUVFCM-SCSAIBSYSA-N	0	0	158.157	-1.030	10	30		AAEERN
C#CCO[N-]C(=O)C[NH3+]	306546413	345421046	/nfs/dbraw/zinc/42/10/46/345421046.db2.gz	DXDJKFAVDJBJBF-UHFFFAOYSA-N	0	0	128.131	-1.374	10	30		AAEERN
C=CCNC(=O)NC(=O)CN	306559255	345435413	/nfs/dbraw/zinc/43/54/13/345435413.db2.gz	PSQHPNOKPFGGLQ-UHFFFAOYSA-N	0	0	157.173	-1.043	10	30		AAEERN
NC(=O)C1CN(C(=O)CS)C1	306563708	345439634	/nfs/dbraw/zinc/43/96/34/345439634.db2.gz	VYMZOOFLZAPZFS-UHFFFAOYSA-N	0	0	174.225	-1.140	10	30		AAEERN
O=C1C[C@H](C(=O)NO)CN1	306566309	345443051	/nfs/dbraw/zinc/44/30/51/345443051.db2.gz	SIQLGNHTSUHZJA-VKHMYHEASA-N	0	0	144.130	-1.372	10	30		AAEERN
O=C1C[C@@H](C(=O)NO)CN1	306566308	345443068	/nfs/dbraw/zinc/44/30/68/345443068.db2.gz	SIQLGNHTSUHZJA-GSVOUGTGSA-N	0	0	144.130	-1.372	10	30		AAEERN
C#CCN1CC(=O)N[C@H](CO)C1	306578504	345456055	/nfs/dbraw/zinc/45/60/55/345456055.db2.gz	WBSGFLAXINXBAL-ZETCQYMHSA-N	0	0	168.196	-1.588	10	30		AAEERN
O=C(CN1CCC(=O)NC1=O)NO	306581670	345458766	/nfs/dbraw/zinc/45/87/66/345458766.db2.gz	ZWOYMYYUQDZVGI-UHFFFAOYSA-N	0	0	187.155	-1.566	10	30		AAEERN
CONC/C(N)=N/O	306582562	345459807	/nfs/dbraw/zinc/45/98/07/345459807.db2.gz	CHSSORAYJPZWHV-UHFFFAOYSA-N	0	0	119.124	-1.116	10	30		AAEERN
O=C(Cn1c(=O)cc[nH]c1=O)NO	306585410	345462035	/nfs/dbraw/zinc/46/20/35/345462035.db2.gz	KBGHXIWMYPMTGK-UHFFFAOYSA-N	0	0	185.139	-1.546	10	30		AAEERN
C[C@H](C#N)N1C[C@@H](O)C[C@@H]1C(N)=O	306605791	345480946	/nfs/dbraw/zinc/48/09/46/345480946.db2.gz	QKPJPWNNQMFJQE-DSYKOEDSSA-N	0	0	183.211	-1.181	10	30		AAEERN
C[C@H](C#N)N1C[C@H](O)C[C@@H]1C(N)=O	306605792	345481034	/nfs/dbraw/zinc/48/10/34/345481034.db2.gz	QKPJPWNNQMFJQE-FSDSQADBSA-N	0	0	183.211	-1.181	10	30		AAEERN
C[C@H](C#N)N1C[C@@H](O)C[C@H]1C(N)=O	306605794	345481048	/nfs/dbraw/zinc/48/10/48/345481048.db2.gz	QKPJPWNNQMFJQE-VQVTYTSYSA-N	0	0	183.211	-1.181	10	30		AAEERN
CNS(=O)(=O)N1CC(C#N)C1	306622517	345494953	/nfs/dbraw/zinc/49/49/53/345494953.db2.gz	DBRZRSTVITUTBN-UHFFFAOYSA-N	0	0	175.213	-1.094	10	30		AAEERN
C#CC(=O)N[C@@H](CC)C(N)=O	306624103	345495871	/nfs/dbraw/zinc/49/58/71/345495871.db2.gz	FKZFDMQWHOGBFP-YFKPBYRVSA-N	0	0	154.169	-1.000	10	30		AAEERN
CC#CCNC(=O)[C@@H]1CNC(=O)N1	306625396	345497024	/nfs/dbraw/zinc/49/70/24/345497024.db2.gz	GWGOLYWWVJSRJD-LURJTMIESA-N	0	0	181.195	-1.193	10	30		AAEERN
N#CC(C#N)N1CCNC(=O)C1	306626660	345498264	/nfs/dbraw/zinc/49/82/64/345498264.db2.gz	IMAAVSLRWUVWGG-UHFFFAOYSA-N	0	0	164.168	-1.166	10	30		AAEERN
CN1CC(NC/C(N)=N/O)C1	306634403	345502467	/nfs/dbraw/zinc/50/24/67/345502467.db2.gz	VQOZRQMQZVUIHE-UHFFFAOYSA-N	0	0	158.205	-1.364	10	30		AAEERN
C=CCNC(=O)[C@H]1CNC(=O)N1	306638605	345506410	/nfs/dbraw/zinc/50/64/10/345506410.db2.gz	NJUIJJPADFOFNV-RXMQYKEDSA-N	0	0	169.184	-1.030	10	30		AAEERN
C#CC(=O)N[C@H]1CCN(C(N)=O)C1	306641970	345509581	/nfs/dbraw/zinc/50/95/81/345509581.db2.gz	ROHLXUOIRSQHJB-LURJTMIESA-N	0	0	181.195	-1.111	10	30		AAEERN
C#CC(=O)N[C@@H]1CCN(C(N)=O)C1	306641971	345509721	/nfs/dbraw/zinc/50/97/21/345509721.db2.gz	ROHLXUOIRSQHJB-ZCFIWIBFSA-N	0	0	181.195	-1.111	10	30		AAEERN
O=CCN1CCS1(=O)=O	306641485	345509826	/nfs/dbraw/zinc/50/98/26/345509826.db2.gz	QQPULWJHBIMIEP-UHFFFAOYSA-N	0	0	149.171	-1.169	10	30		AAEERN
C#CC(=O)NC1CN(C(C)=O)C1	306650208	345517038	/nfs/dbraw/zinc/51/70/38/345517038.db2.gz	FGJLZEKAOFCWJI-UHFFFAOYSA-N	0	0	166.180	-1.034	10	30		AAEERN
N#CCN1CC(C(N)=O)C1	306651623	345518593	/nfs/dbraw/zinc/51/85/93/345518593.db2.gz	FYDUARNRZCSXAC-UHFFFAOYSA-N	0	0	139.158	-1.073	10	30		AAEERN
N/C(=[NH+]\O)N1CC[C@@H](O)[C@@H](CO)C1	306655977	345521813	/nfs/dbraw/zinc/52/18/13/345521813.db2.gz	LBISMWNAUXJBBS-PHDIDXHHSA-N	0	0	189.215	-1.635	10	30		AAEERN
N/C(=[NH+]\O)N1CC[C@H](O)[C@H](CO)C1	306655979	345521797	/nfs/dbraw/zinc/52/17/97/345521797.db2.gz	LBISMWNAUXJBBS-WDSKDSINSA-N	0	0	189.215	-1.635	10	30		AAEERN
N/C(=[NH+]\O)N1CC[C@@H](O)[C@H](CO)C1	306655976	345521952	/nfs/dbraw/zinc/52/19/52/345521952.db2.gz	LBISMWNAUXJBBS-NTSWFWBYSA-N	0	0	189.215	-1.635	10	30		AAEERN
N/C(=[NH+]\O)N1CC[C@H](O)[C@@H](CO)C1	306655978	345521989	/nfs/dbraw/zinc/52/19/89/345521989.db2.gz	LBISMWNAUXJBBS-RITPCOANSA-N	0	0	189.215	-1.635	10	30		AAEERN
O=C(NO)[C@@H]1C[C@H]1C(=O)NO	306658420	345523713	/nfs/dbraw/zinc/52/37/13/345523713.db2.gz	KVKBFQUEXWQXPR-PWNYCUMCSA-N	0	0	160.129	-1.367	10	30		AAEERN
CNC(=O)[C@@H](C#N)C(=O)CO	306664606	345528221	/nfs/dbraw/zinc/52/82/21/345528221.db2.gz	SENDTDITGXWNJS-BYPYZUCNSA-N	0	0	156.141	-1.566	10	30		AAEERN
CNC(=O)[C@H](C#N)C(=O)CO	306664607	345528462	/nfs/dbraw/zinc/52/84/62/345528462.db2.gz	SENDTDITGXWNJS-SCSAIBSYSA-N	0	0	156.141	-1.566	10	30		AAEERN
N/C(CN1CC(O)C1)=N\O	306667554	345529951	/nfs/dbraw/zinc/52/99/51/345529951.db2.gz	DTYQCIANTMGFGX-UHFFFAOYSA-N	0	0	145.162	-1.591	10	30		AAEERN
CC1(O)CN(C(=O)C/C(N)=N/O)C1	306670025	345531847	/nfs/dbraw/zinc/53/18/47/345531847.db2.gz	HAJYSYOABHMICO-UHFFFAOYSA-N	0	0	187.199	-1.284	10	30		AAEERN
C#CCNC(=S)NCC(N)=O	306686139	345547183	/nfs/dbraw/zinc/54/71/83/345547183.db2.gz	FQDXZBKRODSLIK-UHFFFAOYSA-N	0	0	171.225	-1.431	10	30		AAEERN
C#CCCNC(=O)C(=O)NC	306699208	345554264	/nfs/dbraw/zinc/55/42/64/345554264.db2.gz	XSPQDNYTBCLCEY-UHFFFAOYSA-N	0	0	154.169	-1.128	10	30		AAEERN
C#CCNC(=O)CN1C[C@@H](O)CO1	306702780	345556993	/nfs/dbraw/zinc/55/69/93/345556993.db2.gz	AMWWAJRSYOUHAB-SSDOTTSWSA-N	0	0	184.195	-1.656	10	30		AAEERN
CC#CC(=O)N1C[C@@H](O)C[C@@H]1CO	306706589	345559833	/nfs/dbraw/zinc/55/98/33/345559833.db2.gz	JABIVARWPREBFW-SFYZADRCSA-N	0	0	183.207	-1.036	10	30		AAEERN
CC#CC(=O)N1C[C@H](O)C[C@@H]1CO	306706584	345559838	/nfs/dbraw/zinc/55/98/38/345559838.db2.gz	JABIVARWPREBFW-HTQZYQBOSA-N	0	0	183.207	-1.036	10	30		AAEERN
CC(=O)N[C@@]1(C(=O)NO)CCOC1	306709875	345562841	/nfs/dbraw/zinc/56/28/41/345562841.db2.gz	LZXKXFJSTDNHHA-ZETCQYMHSA-N	0	0	188.183	-1.213	10	30		AAEERN
CC(=O)N[C@]1(C(=O)NO)CCOC1	306709873	345562951	/nfs/dbraw/zinc/56/29/51/345562951.db2.gz	LZXKXFJSTDNHHA-SSDOTTSWSA-N	0	0	188.183	-1.213	10	30		AAEERN
C[C@H](N/C(N)=N/O)c1nc(=O)[nH][nH]1	306720675	345572252	/nfs/dbraw/zinc/57/22/52/345572252.db2.gz	HJQVLLRFUZAHFR-REOHCLBHSA-N	0	0	186.175	-1.548	10	30		AAEERN
C[C@@H]1NC(=O)CC[C@H]1N/C(N)=N/O	306730621	345579522	/nfs/dbraw/zinc/57/95/22/345579522.db2.gz	FHDRPEMMNGIJGO-CRCLSJGQSA-N	0	0	186.215	-1.053	10	30		AAEERN
C[C@H]1NC(=O)CC[C@@H]1N/C(N)=N/O	306730623	345579594	/nfs/dbraw/zinc/57/95/94/345579594.db2.gz	FHDRPEMMNGIJGO-UHNVWZDZSA-N	0	0	186.215	-1.053	10	30		AAEERN
C[C@H]1NC(=O)CC[C@H]1N/C(N)=N/O	306730622	345579647	/nfs/dbraw/zinc/57/96/47/345579647.db2.gz	FHDRPEMMNGIJGO-RFZPGFLSSA-N	0	0	186.215	-1.053	10	30		AAEERN
C[C@@H]1NC(=O)CC[C@@H]1N/C(N)=N/O	306730624	345579666	/nfs/dbraw/zinc/57/96/66/345579666.db2.gz	FHDRPEMMNGIJGO-WHFBIAKZSA-N	0	0	186.215	-1.053	10	30		AAEERN
N/C(=N\O)N1C2COCC1COC2	306737991	345584920	/nfs/dbraw/zinc/58/49/20/345584920.db2.gz	ABGPGOYRMANNFG-UHFFFAOYSA-N	0	0	187.199	-1.210	10	30		AAEERN
N/C(CCN1CC(O)C1)=N\O	306747735	345589778	/nfs/dbraw/zinc/58/97/78/345589778.db2.gz	JJRCMHXBJKZHID-UHFFFAOYSA-N	0	0	159.189	-1.201	10	30		AAEERN
CC#CC(=O)N[C@H]1COC[C@H]1O	306752708	345591981	/nfs/dbraw/zinc/59/19/81/345591981.db2.gz	IRSWSJIWYSRRQV-NKWVEPMBSA-N	0	0	169.180	-1.114	10	30		AAEERN
CC#CC(=O)N[C@H]1COC[C@@H]1O	306752705	345592000	/nfs/dbraw/zinc/59/20/00/345592000.db2.gz	IRSWSJIWYSRRQV-BQBZGAKWSA-N	0	0	169.180	-1.114	10	30		AAEERN
CN1CCN(C(=O)CO)[C@H](C#N)C1	306766055	345600659	/nfs/dbraw/zinc/60/06/59/345600659.db2.gz	WGRANGMXQHGWPN-SSDOTTSWSA-N	0	0	183.211	-1.355	10	30		AAEERN
C#CC[NH2+]CC(=O)NC(C)=O	306765634	345600778	/nfs/dbraw/zinc/60/07/78/345600778.db2.gz	VXSKJTJGOMAQHH-UHFFFAOYSA-N	0	0	154.169	-1.128	10	30		AAEERN
CN1CCN(C(=O)CO)[C@@H](C#N)C1	306766056	345601302	/nfs/dbraw/zinc/60/13/02/345601302.db2.gz	WGRANGMXQHGWPN-ZETCQYMHSA-N	0	0	183.211	-1.355	10	30		AAEERN
CN(O)C(=O)[C@H]1COCCN1	306777943	345608081	/nfs/dbraw/zinc/60/80/81/345608081.db2.gz	NZDWHPHOICQVSM-RXMQYKEDSA-N	0	0	160.173	-1.178	10	30		AAEERN
CN(O)C(=O)[C@@H]1COCCN1	306777944	345608351	/nfs/dbraw/zinc/60/83/51/345608351.db2.gz	NZDWHPHOICQVSM-YFKPBYRVSA-N	0	0	160.173	-1.178	10	30		AAEERN
CN1CCN(CC(N)=O)C[C@@H]1C#N	306781321	345610045	/nfs/dbraw/zinc/61/00/45/345610045.db2.gz	DQTZQAXCEHCQJB-ZETCQYMHSA-N	0	0	182.227	-1.389	10	30		AAEERN
CN1CCN(CC(N)=O)C[C@H]1C#N	306781320	345610457	/nfs/dbraw/zinc/61/04/57/345610457.db2.gz	DQTZQAXCEHCQJB-SSDOTTSWSA-N	0	0	182.227	-1.389	10	30		AAEERN
CC(C)N=NC1=NC(=O)C(=O)N1	306803437	345625068	/nfs/dbraw/zinc/62/50/68/345625068.db2.gz	VUNLXHBASAARFO-UHFFFAOYSA-N	0	0	168.156	-1.016	10	30		AAEERN
C#CC(=O)NCc1c[nH]c(=O)[nH]1	306813304	345631158	/nfs/dbraw/zinc/63/11/58/345631158.db2.gz	CMHYWGMCCYVPMO-UHFFFAOYSA-N	0	0	165.152	-1.048	10	30		AAEERN
C#C[C@@H](C)NC(=O)[C@@H]1CNC(=O)N1	306824276	345638913	/nfs/dbraw/zinc/63/89/13/345638913.db2.gz	SSJUKIXNUBADPW-RITPCOANSA-N	0	0	181.195	-1.194	10	30		AAEERN
C#C[C@H](C)NC(=O)[C@@H]1CNC(=O)N1	306824277	345638947	/nfs/dbraw/zinc/63/89/47/345638947.db2.gz	SSJUKIXNUBADPW-WDSKDSINSA-N	0	0	181.195	-1.194	10	30		AAEERN
CC(=O)NC1CN(/C(N)=N/O)C1	306828467	345642697	/nfs/dbraw/zinc/64/26/97/345642697.db2.gz	IROHFLPLQSTDOT-UHFFFAOYSA-N	0	0	172.188	-1.489	10	30		AAEERN
N#Cc1cnnc(S(N)(=O)=O)c1	306829076	345643427	/nfs/dbraw/zinc/64/34/27/345643427.db2.gz	GTHHEWCCKJPRDY-UHFFFAOYSA-N	0	0	184.180	-1.004	10	30		AAEERN
N/C(=N\O)NCc1c[nH]c(=O)[nH]1	306834208	345646311	/nfs/dbraw/zinc/64/63/11/345646311.db2.gz	QUZZZNCFFATNAV-UHFFFAOYSA-N	0	0	171.160	-1.504	10	30		AAEERN
CC#CC(=O)NN1CC(=O)NC1=O	306844471	345652968	/nfs/dbraw/zinc/65/29/68/345652968.db2.gz	FCIFKBJHVSVGDC-UHFFFAOYSA-N	0	0	181.151	-1.407	10	30		AAEERN
N[NH+]=C(N)NCc1n[nH]c(=O)[n-]1	306847305	345654703	/nfs/dbraw/zinc/65/47/03/345654703.db2.gz	KZURCLMCGLSGTL-UHFFFAOYSA-N	0	0	171.164	-2.624	10	30		AAEERN
C[C@H](/C(N)=N/O)N1CC(O)C1	306850208	345656719	/nfs/dbraw/zinc/65/67/19/345656719.db2.gz	OZSAGSMPQQICLG-SCSAIBSYSA-N	0	0	159.189	-1.202	10	30		AAEERN
C[C@@H](/C(N)=N/O)N1CC(O)C1	306850207	345656747	/nfs/dbraw/zinc/65/67/47/345656747.db2.gz	OZSAGSMPQQICLG-BYPYZUCNSA-N	0	0	159.189	-1.202	10	30		AAEERN
C#CCOn1cnc(N)n1	306852657	345657682	/nfs/dbraw/zinc/65/76/82/345657682.db2.gz	SDAJYUGWPODLMK-UHFFFAOYSA-N	0	0	138.130	-1.078	10	30		AAEERN
CCNC(N[C@H]1CO[N-]C1=O)=[NH+]N	306852781	345658472	/nfs/dbraw/zinc/65/84/72/345658472.db2.gz	SHULFWFRBMHVCL-BYPYZUCNSA-N	0	0	187.203	-2.155	10	30		AAEERN
CCNC(N[C@@H]1CO[N-]C1=O)=[NH+]N	306852782	345658609	/nfs/dbraw/zinc/65/86/09/345658609.db2.gz	SHULFWFRBMHVCL-SCSAIBSYSA-N	0	0	187.203	-2.155	10	30		AAEERN
C#CCO[N-]C(=O)C1C[NH2+]C1	306858731	345662296	/nfs/dbraw/zinc/66/22/96/345662296.db2.gz	CQVAFUIUTWOMOO-UHFFFAOYSA-N	0	0	154.169	-1.113	10	30		AAEERN
C#C[C@@H](NN)c1cnn(C)n1	306869667	345669645	/nfs/dbraw/zinc/66/96/45/345669645.db2.gz	TURSRPUFBSNQLS-RXMQYKEDSA-N	0	0	151.173	-1.047	10	30		AAEERN
CN/N=C(\C)[C@@H]1C(=O)CNC1=O	306872638	345671227	/nfs/dbraw/zinc/67/12/27/345671227.db2.gz	VORTTYPPWNRTMH-KIUQOZPWSA-N	0	0	169.184	-1.103	10	30		AAEERN
CN/N=C(\C)[C@H]1C(=O)CNC1=O	306872639	345671266	/nfs/dbraw/zinc/67/12/66/345671266.db2.gz	VORTTYPPWNRTMH-ONUAPLEPSA-N	0	0	169.184	-1.103	10	30		AAEERN
N#Cc1cc(S(N)(=O)=O)ncn1	306873793	345671985	/nfs/dbraw/zinc/67/19/85/345671985.db2.gz	YIVVIVGWNZHIPT-UHFFFAOYSA-N	0	0	184.180	-1.004	10	30		AAEERN
CC[C@@H](NC(N)N=N)[C@H](C)O	306878575	345674824	/nfs/dbraw/zinc/67/48/24/345674824.db2.gz	ITIOXBOKTGVVHX-CRCLSJGQSA-N	0	0	160.221	-1.076	10	30		AAEERN
CC[C@H](NC(N)N=N)[C@@H](C)O	306878587	345674907	/nfs/dbraw/zinc/67/49/07/345674907.db2.gz	ITIOXBOKTGVVHX-UHNVWZDZSA-N	0	0	160.221	-1.076	10	30		AAEERN
CC[C@@H](NC(N)N=N)[C@@H](C)O	306878581	345674949	/nfs/dbraw/zinc/67/49/49/345674949.db2.gz	ITIOXBOKTGVVHX-RFZPGFLSSA-N	0	0	160.221	-1.076	10	30		AAEERN
CO[C@@H]1CN(/C(N)=N/O)C[C@H]1O	306887685	345684054	/nfs/dbraw/zinc/68/40/54/345684054.db2.gz	UVLRUQBMDCJQAN-RFZPGFLSSA-N	0	0	175.188	-1.618	10	30		AAEERN
CNC(N[C@@H]1CO[N-]C1=O)=[NH+]C	306902608	345691841	/nfs/dbraw/zinc/69/18/41/345691841.db2.gz	QVKQVSBPCMTDKL-SCSAIBSYSA-N	0	0	172.188	-1.789	10	30		AAEERN
CNC(N[C@H]1CO[N-]C1=O)=[NH+]C	306902607	345692171	/nfs/dbraw/zinc/69/21/71/345692171.db2.gz	QVKQVSBPCMTDKL-BYPYZUCNSA-N	0	0	172.188	-1.789	10	30		AAEERN
C#CC(=O)N1CCO[C@H](C(N)=O)C1	306918625	345698013	/nfs/dbraw/zinc/69/80/13/345698013.db2.gz	CSUQPGSRIAZAGW-LURJTMIESA-N	0	0	182.179	-1.668	10	30		AAEERN
C#CC(=O)N1CCO[C@@H](C(N)=O)C1	306918628	345698112	/nfs/dbraw/zinc/69/81/12/345698112.db2.gz	CSUQPGSRIAZAGW-ZCFIWIBFSA-N	0	0	182.179	-1.668	10	30		AAEERN
N#Cc1cncnc1S(N)(=O)=O	306927253	345702620	/nfs/dbraw/zinc/70/26/20/345702620.db2.gz	SSGOTYLGMNIAHM-UHFFFAOYSA-N	0	0	184.180	-1.004	10	30		AAEERN
CN(O)C(=O)[C@@H]1CNC(=O)CN1	306941136	345709581	/nfs/dbraw/zinc/70/95/81/345709581.db2.gz	CQEBIGXPNKCYEZ-BYPYZUCNSA-N	0	0	173.172	-2.078	10	30		AAEERN
CN(O)C(=O)[C@H]1CNC(=O)CN1	306941138	345709646	/nfs/dbraw/zinc/70/96/46/345709646.db2.gz	CQEBIGXPNKCYEZ-SCSAIBSYSA-N	0	0	173.172	-2.078	10	30		AAEERN
O=C(Cn1cn[nH]c1=O)NO	306953380	345716766	/nfs/dbraw/zinc/71/67/66/345716766.db2.gz	IBQUWCOYBPIHSH-UHFFFAOYSA-N	0	0	158.117	-1.923	10	30		AAEERN
C#CCON1CC(=O)N[C@H](C)C1=O	306968696	345724925	/nfs/dbraw/zinc/72/49/25/345724925.db2.gz	ORUSTCCUEYIRQC-ZCFIWIBFSA-N	0	0	182.179	-1.102	10	30		AAEERN
C#CCON1CC(=O)N[C@@H](C)C1=O	306968694	345725046	/nfs/dbraw/zinc/72/50/46/345725046.db2.gz	ORUSTCCUEYIRQC-LURJTMIESA-N	0	0	182.179	-1.102	10	30		AAEERN
C#CC(=O)N[C@]1(CO)CCOC1	306975295	345728610	/nfs/dbraw/zinc/72/86/10/345728610.db2.gz	ZEQHGBGQUJNDKF-QMMMGPOBSA-N	0	0	169.180	-1.113	10	30		AAEERN
N#CCN1C[C@@H]2C(=O)NC(=O)[C@H]2C1	306981934	345732794	/nfs/dbraw/zinc/73/27/94/345732794.db2.gz	QUSIXLTYHZRWBF-WDSKDSINSA-N	0	0	179.179	-1.286	10	30		AAEERN
N#CCN1C[C@H]2C(=O)NC(=O)[C@@H]2C1	306981933	345732917	/nfs/dbraw/zinc/73/29/17/345732917.db2.gz	QUSIXLTYHZRWBF-PHDIDXHHSA-N	0	0	179.179	-1.286	10	30		AAEERN
N#CCN1C[C@H]2C(=O)NC(=O)[C@H]2C1	306981932	345732942	/nfs/dbraw/zinc/73/29/42/345732942.db2.gz	QUSIXLTYHZRWBF-OLQVQODUSA-N	0	0	179.179	-1.286	10	30		AAEERN
C#CCN[C@H]1CN(C)NC1=O	306984425	345734165	/nfs/dbraw/zinc/73/41/65/345734165.db2.gz	VGSYPKRVQDGODA-LURJTMIESA-N	0	0	153.185	-1.446	10	30		AAEERN
C#CCN[C@@H]1CN(C)NC1=O	306984426	345734236	/nfs/dbraw/zinc/73/42/36/345734236.db2.gz	VGSYPKRVQDGODA-ZCFIWIBFSA-N	0	0	153.185	-1.446	10	30		AAEERN
CN(CC#N)C(=O)[C@@H]1CNC(=O)N1	306988569	345736638	/nfs/dbraw/zinc/73/66/38/345736638.db2.gz	GOTVJJUNYJZHRJ-YFKPBYRVSA-N	0	0	182.183	-1.350	10	30		AAEERN
N#CCNC(=O)C1(CO)COC1	307000402	345743939	/nfs/dbraw/zinc/74/39/39/345743939.db2.gz	BTGKUCWRAOBQCS-UHFFFAOYSA-N	0	0	170.168	-1.365	10	30		AAEERN
CN(O)C(=O)[C@H]1CNC(=O)C1	307011127	345750971	/nfs/dbraw/zinc/75/09/71/345750971.db2.gz	KODGNVLPMOSTTA-SCSAIBSYSA-N	0	0	158.157	-1.030	10	30		AAEERN
CN(O)C(=O)[C@@H]1CNC(=O)C1	307011126	345751357	/nfs/dbraw/zinc/75/13/57/345751357.db2.gz	KODGNVLPMOSTTA-BYPYZUCNSA-N	0	0	158.157	-1.030	10	30		AAEERN
NC(=O)C1CN(CC=O)C1	307011321	345751363	/nfs/dbraw/zinc/75/13/63/345751363.db2.gz	KUQFONRNWAUDPQ-UHFFFAOYSA-N	0	0	142.158	-1.398	10	30		AAEERN
CNC(NCc1n[nH]c(=O)[n-]1)=[NH+]N	307015770	345754119	/nfs/dbraw/zinc/75/41/19/345754119.db2.gz	OCPMVZRTRGUDLB-UHFFFAOYSA-N	0	0	185.191	-2.363	10	30		AAEERN
C#CCON1CC(=O)NCC1=O	307024189	345760311	/nfs/dbraw/zinc/76/03/11/345760311.db2.gz	IFYPXKSGMNNGMR-UHFFFAOYSA-N	0	0	168.152	-1.490	10	30		AAEERN
N/C(=N\O)NC1CS(=O)(=O)C1	307032643	345767302	/nfs/dbraw/zinc/76/73/02/345767302.db2.gz	QILLHMQUVLPWHG-UHFFFAOYSA-N	0	0	179.201	-1.923	10	30		AAEERN
C#CC[NH2+][C@@H]1CO[N-]C1=O	307071131	345792855	/nfs/dbraw/zinc/79/28/55/345792855.db2.gz	GAXRDMPIJRHXLY-RXMQYKEDSA-N	0	0	140.142	-1.361	10	30		AAEERN
C#CC[NH2+][C@H]1CO[N-]C1=O	307071132	345792900	/nfs/dbraw/zinc/79/29/00/345792900.db2.gz	GAXRDMPIJRHXLY-YFKPBYRVSA-N	0	0	140.142	-1.361	10	30		AAEERN
Cn1ncc(C(N)=NN)n1	307071028	345792978	/nfs/dbraw/zinc/79/29/78/345792978.db2.gz	WHNCHOHEWHSSJZ-UHFFFAOYSA-N	0	0	140.150	-1.606	10	30		AAEERN
CN1CC(=O)N(C/C(N)=N/O)C1=O	307089223	345803611	/nfs/dbraw/zinc/80/36/11/345803611.db2.gz	USEGCMKSQFSOMS-UHFFFAOYSA-N	0	0	186.171	-1.373	10	30		AAEERN
CC#CC(=O)N[C@H]1CN(C)NC1=O	307096861	345807947	/nfs/dbraw/zinc/80/79/47/345807947.db2.gz	DCAPQUFMLRUILF-LURJTMIESA-N	0	0	181.195	-1.529	10	30		AAEERN
CC#CC(=O)N[C@@H]1CN(C)NC1=O	307096862	345807970	/nfs/dbraw/zinc/80/79/70/345807970.db2.gz	DCAPQUFMLRUILF-ZCFIWIBFSA-N	0	0	181.195	-1.529	10	30		AAEERN
C#C[C@H](Cn1cncn1)NN	307098416	345808242	/nfs/dbraw/zinc/80/82/42/345808242.db2.gz	WBJGVSVQLKAIIW-ZCFIWIBFSA-N	0	0	151.173	-1.257	10	30		AAEERN
C#C[C@@H](Cn1cncn1)NN	307098414	345808456	/nfs/dbraw/zinc/80/84/56/345808456.db2.gz	WBJGVSVQLKAIIW-LURJTMIESA-N	0	0	151.173	-1.257	10	30		AAEERN
N#CCNC(=O)[C@H]1COC(=O)N1	307133644	345829290	/nfs/dbraw/zinc/82/92/90/345829290.db2.gz	NBALZIZQLRUDMV-SCSAIBSYSA-N	0	0	169.140	-1.265	10	30		AAEERN
N#CCNC(=O)[C@@H]1COC(=O)N1	307133643	345829336	/nfs/dbraw/zinc/82/93/36/345829336.db2.gz	NBALZIZQLRUDMV-BYPYZUCNSA-N	0	0	169.140	-1.265	10	30		AAEERN
N[NH+]=C(N)N[C@H]1CO[N-]C1=O	307148347	345841513	/nfs/dbraw/zinc/84/15/13/345841513.db2.gz	IQFWCJYTRPGLPQ-REOHCLBHSA-N	0	0	159.149	-2.806	10	30		AAEERN
N[NH+]=C(N)N[C@@H]1CO[N-]C1=O	307148351	345841654	/nfs/dbraw/zinc/84/16/54/345841654.db2.gz	IQFWCJYTRPGLPQ-UWTATZPHSA-N	0	0	159.149	-2.806	10	30		AAEERN
C#C[C@@]1(O)CCN(CC(=O)NC)C1	307156009	345847784	/nfs/dbraw/zinc/84/77/84/345847784.db2.gz	FLPRPAAHMICMFX-SECBINFHSA-N	0	0	182.223	-1.198	10	30		AAEERN
C#C[C@]1(O)CCN(CC(=O)NC)C1	307156018	345847908	/nfs/dbraw/zinc/84/79/08/345847908.db2.gz	FLPRPAAHMICMFX-VIFPVBQESA-N	0	0	182.223	-1.198	10	30		AAEERN
O=C(CS)NC1CS(=O)(=O)C1	307159876	345851934	/nfs/dbraw/zinc/85/19/34/345851934.db2.gz	VEQYLVWGWXHSDM-UHFFFAOYSA-N	0	0	195.265	-1.171	10	30		AAEERN
Cc1nnc(CN/C(N)=N/O)n1C	307159911	345852061	/nfs/dbraw/zinc/85/20/61/345852061.db2.gz	VJMMZNCTBNTJSU-UHFFFAOYSA-N	0	0	184.203	-1.083	10	30		AAEERN
CNC(N[C@H]1CO[N-]C1=O)=[NH+]N	307160723	345852406	/nfs/dbraw/zinc/85/24/06/345852406.db2.gz	JYMCDOCRHKYWON-VKHMYHEASA-N	0	0	173.176	-2.545	10	30		AAEERN
CNC(N[C@@H]1CO[N-]C1=O)=[NH+]N	307160714	345852565	/nfs/dbraw/zinc/85/25/65/345852565.db2.gz	JYMCDOCRHKYWON-GSVOUGTGSA-N	0	0	173.176	-2.545	10	30		AAEERN
C#C[C@]1(O)CCN(CC(N)=O)C1	307170065	345862765	/nfs/dbraw/zinc/86/27/65/345862765.db2.gz	ZTLPCWDALQQRTC-QMMMGPOBSA-N	0	0	168.196	-1.458	10	30		AAEERN
C#C[C@@]1(O)CCN(CC(N)=O)C1	307170064	345862820	/nfs/dbraw/zinc/86/28/20/345862820.db2.gz	ZTLPCWDALQQRTC-MRVPVSSYSA-N	0	0	168.196	-1.458	10	30		AAEERN
N#Cc1ccc(S(N)(=O)=O)nn1	307174533	345866083	/nfs/dbraw/zinc/86/60/83/345866083.db2.gz	UKYIHVIKMGKNNV-UHFFFAOYSA-N	0	0	184.180	-1.004	10	30		AAEERN
CS(=O)(=O)NNc1cc(O)c[nH]1	307180432	345869966	/nfs/dbraw/zinc/86/99/66/345869966.db2.gz	JTYOPWSYLYICRW-UHFFFAOYSA-N	0	0	191.212	-1.106	10	30		AAEERN
C#CCN1C[C@@H](O)C[C@H]1C(N)=O	307194447	345880535	/nfs/dbraw/zinc/88/05/35/345880535.db2.gz	POWOSWCIHFUCHJ-BQBZGAKWSA-N	0	0	168.196	-1.460	10	30		AAEERN
C#CCN1C[C@H](O)C[C@@H]1C(N)=O	307194449	345880569	/nfs/dbraw/zinc/88/05/69/345880569.db2.gz	POWOSWCIHFUCHJ-RNFRBKRXSA-N	0	0	168.196	-1.460	10	30		AAEERN
C#CCN1C[C@@H](O)C[C@@H]1C(N)=O	307194448	345880613	/nfs/dbraw/zinc/88/06/13/345880613.db2.gz	POWOSWCIHFUCHJ-NKWVEPMBSA-N	0	0	168.196	-1.460	10	30		AAEERN
C#CCN1C[C@H](O)C[C@H]1C(N)=O	307194450	345880643	/nfs/dbraw/zinc/88/06/43/345880643.db2.gz	POWOSWCIHFUCHJ-RQJHMYQMSA-N	0	0	168.196	-1.460	10	30		AAEERN
N#Cc1nncn1C/C(N)=N/O	307199687	345885134	/nfs/dbraw/zinc/88/51/34/345885134.db2.gz	CQGVNHGTISRQAP-UHFFFAOYSA-N	0	0	166.144	-1.104	10	30		AAEERN
Cn1c(N)cc(=O)n(CC#N)c1=O	307213917	345895881	/nfs/dbraw/zinc/89/58/81/345895881.db2.gz	YVYLRYNGTVOYCX-UHFFFAOYSA-N	0	0	180.167	-1.347	10	30		AAEERN
N/C(=N/O)NCc1ccc(=O)[nH]n1	307214453	345896032	/nfs/dbraw/zinc/89/60/32/345896032.db2.gz	RQSPBCKOOJNDDB-UHFFFAOYSA-N	0	0	183.171	-1.437	10	30		AAEERN
C#CCNC(=O)[C@H]1COC(=O)N1	307215857	345897221	/nfs/dbraw/zinc/89/72/21/345897221.db2.gz	LMMXPAAWCAXINR-RXMQYKEDSA-N	0	0	168.152	-1.156	10	30		AAEERN
C#CCNC(=O)[C@@H]1COC(=O)N1	307215860	345897303	/nfs/dbraw/zinc/89/73/03/345897303.db2.gz	LMMXPAAWCAXINR-YFKPBYRVSA-N	0	0	168.152	-1.156	10	30		AAEERN
Cn1nncc1C(N)=NN	307216429	345897596	/nfs/dbraw/zinc/89/75/96/345897596.db2.gz	FKSWVNGWSKZRDT-UHFFFAOYSA-N	0	0	140.150	-1.606	10	30		AAEERN
CN(O)C(=O)c1nc(N)n[nH]1	307239380	345914848	/nfs/dbraw/zinc/91/48/48/345914848.db2.gz	GKSXFXMBSKPIBK-UHFFFAOYSA-N	0	0	157.133	-1.152	10	30		AAEERN
Cn1nnc([C@@](C)(O)C=O)n1	307245349	345918827	/nfs/dbraw/zinc/91/88/27/345918827.db2.gz	MFYSZFGFCDTYOL-YFKPBYRVSA-N	0	0	156.145	-1.384	10	30		AAEERN
Cn1nnc([C@](C)(O)C=O)n1	307245347	345918953	/nfs/dbraw/zinc/91/89/53/345918953.db2.gz	MFYSZFGFCDTYOL-RXMQYKEDSA-N	0	0	156.145	-1.384	10	30		AAEERN
Cn1ncc(/C(N)=N/O)n1	307247298	345919870	/nfs/dbraw/zinc/91/98/70/345919870.db2.gz	ZTMROCYYRQTRLH-UHFFFAOYSA-N	0	0	141.134	-1.090	10	30		AAEERN
CC(C)(C=O)N1CC(=O)NC(=O)C1	307250992	345922481	/nfs/dbraw/zinc/92/24/81/345922481.db2.gz	NAPNAXDQAURTBN-UHFFFAOYSA-N	0	0	184.195	-1.078	10	30		AAEERN
CC1(O)CN(C/C(N)=N/O)C1	307250442	345922484	/nfs/dbraw/zinc/92/24/84/345922484.db2.gz	LZGHRYXQRRNPSG-UHFFFAOYSA-N	0	0	159.189	-1.201	10	30		AAEERN
O=C1N=C(N=NC2COC2)NC1=O	307252595	345924288	/nfs/dbraw/zinc/92/42/88/345924288.db2.gz	SOSZXPHLKWRXRT-UHFFFAOYSA-N	0	0	182.139	-2.025	10	30		AAEERN
N#CC1(NCCO)COCCOC1	307255981	345927405	/nfs/dbraw/zinc/92/74/05/345927405.db2.gz	AONJIJNUCVNTRT-UHFFFAOYSA-N	0	0	186.211	-1.123	10	30		AAEERN
C#CCNC(=O)[C@@H](C)N1C[C@@H](O)CO1	307263554	345933100	/nfs/dbraw/zinc/93/31/00/345933100.db2.gz	VMWRFZHNSDQPPV-HTQZYQBOSA-N	0	0	198.222	-1.268	10	30		AAEERN
C#CCNC(=O)[C@H](C)N1C[C@@H](O)CO1	307263555	345933124	/nfs/dbraw/zinc/93/31/24/345933124.db2.gz	VMWRFZHNSDQPPV-JGVFFNPUSA-N	0	0	198.222	-1.268	10	30		AAEERN
N#CCN1CCn2c(n[nH]c2=O)C1	307266563	345935823	/nfs/dbraw/zinc/93/58/23/345935823.db2.gz	DIAULISPLPCESN-UHFFFAOYSA-N	0	0	179.183	-1.089	10	30		AAEERN
CC[C@H](NC(N)N=N)C(N)=O	307267692	345936169	/nfs/dbraw/zinc/93/61/69/345936169.db2.gz	DYSIPFJEKOOSAP-VKHMYHEASA-N	0	0	159.193	-1.972	10	30		AAEERN
C#CCNC(=O)CC(=O)NC	307281296	345945081	/nfs/dbraw/zinc/94/50/81/345945081.db2.gz	FUCLSFZHHCDIIM-UHFFFAOYSA-N	0	0	154.169	-1.128	10	30		AAEERN
C#CC(=O)NC[C@H]1COC(=O)N1	307284970	345946953	/nfs/dbraw/zinc/94/69/53/345946953.db2.gz	LSXKIZWUXIVZCA-YFKPBYRVSA-N	0	0	168.152	-1.156	10	30		AAEERN
O=C(C=C1CC(=O)NC(=O)N1)NO	307285353	345947484	/nfs/dbraw/zinc/94/74/84/345947484.db2.gz	OEZJRXZXHYNELY-UHFFFAOYSA-N	0	0	185.139	-1.064	10	30		AAEERN
C#C[C@]1(O)CCN(S(N)(=O)=O)C1	307291799	345950645	/nfs/dbraw/zinc/95/06/45/345950645.db2.gz	LQSYDKDWNCXCKV-LURJTMIESA-N	0	0	190.224	-1.740	10	30		AAEERN
C#C[C@@]1(O)CCN(S(N)(=O)=O)C1	307291800	345950833	/nfs/dbraw/zinc/95/08/33/345950833.db2.gz	LQSYDKDWNCXCKV-ZCFIWIBFSA-N	0	0	190.224	-1.740	10	30		AAEERN
C#C[C@H](C)NC(=O)[C@H]1CNC(=O)N1	307297824	345954108	/nfs/dbraw/zinc/95/41/08/345954108.db2.gz	SSJUKIXNUBADPW-NTSWFWBYSA-N	0	0	181.195	-1.194	10	30		AAEERN
C[C@@H]1CC(=O)NN1C/C(N)=N/O	307300993	345955925	/nfs/dbraw/zinc/95/59/25/345955925.db2.gz	WTRNJABQKQVCET-SCSAIBSYSA-N	0	0	172.188	-1.142	10	30		AAEERN
C[C@H]1CC(=O)NN1C/C(N)=N/O	307300992	345956110	/nfs/dbraw/zinc/95/61/10/345956110.db2.gz	WTRNJABQKQVCET-BYPYZUCNSA-N	0	0	172.188	-1.142	10	30		AAEERN
O=C(CN1CC(=O)NC1=O)NO	307302792	345957205	/nfs/dbraw/zinc/95/72/05/345957205.db2.gz	VIPMNJJDQPOLSR-UHFFFAOYSA-N	0	0	173.128	-1.956	10	30		AAEERN
Cn1nncc1/C=N/NC(N)=S	307305661	345959539	/nfs/dbraw/zinc/95/95/39/345959539.db2.gz	COUKEPNQQLBLOD-FARCUNLSSA-N	0	0	184.228	-1.018	10	30		AAEERN
N#CCN1CCC[C@](O)(C(N)=O)C1	307306738	345959961	/nfs/dbraw/zinc/95/99/61/345959961.db2.gz	YGVWHKNNTHAIMM-MRVPVSSYSA-N	0	0	183.211	-1.178	10	30		AAEERN
C#CCNC(=O)CNc1nnnn1C	307311913	345963565	/nfs/dbraw/zinc/96/35/65/345963565.db2.gz	JDOHQBUTSJLBMT-UHFFFAOYSA-N	0	0	194.198	-1.629	10	30		AAEERN
NC(=O)N1CC[C@@H](N/C(N)=N/O)C1	307315130	345965563	/nfs/dbraw/zinc/96/55/63/345965563.db2.gz	LXYSDBYECAOMNX-SCSAIBSYSA-N	0	0	187.203	-1.567	10	30		AAEERN
NC(=O)N1CC[C@H](N/C(N)=N/O)C1	307315129	345965706	/nfs/dbraw/zinc/96/57/06/345965706.db2.gz	LXYSDBYECAOMNX-BYPYZUCNSA-N	0	0	187.203	-1.567	10	30		AAEERN
C#CC(=O)N1CC(NC(C)=O)C1	307321429	345969557	/nfs/dbraw/zinc/96/95/57/345969557.db2.gz	QNFJOGDARGWNRA-UHFFFAOYSA-N	0	0	166.180	-1.034	10	30		AAEERN
CN1C[C@H](NC(=O)CS)C(=O)N1	307322983	345970401	/nfs/dbraw/zinc/97/04/01/345970401.db2.gz	CMFWWLUCWMTMQK-BYPYZUCNSA-N	0	0	189.240	-1.622	10	30		AAEERN
CN1C[C@@H](NC(=O)CS)C(=O)N1	307322989	345970548	/nfs/dbraw/zinc/97/05/48/345970548.db2.gz	CMFWWLUCWMTMQK-SCSAIBSYSA-N	0	0	189.240	-1.622	10	30		AAEERN
C[C@@H](C(=O)N1CC(O)C1)/C(N)=N/O	307324322	345971593	/nfs/dbraw/zinc/97/15/93/345971593.db2.gz	RVTKPYUYRWIWOI-SCSAIBSYSA-N	0	0	187.199	-1.428	10	30		AAEERN
C[C@H](C(=O)N1CC(O)C1)/C(N)=N/O	307324315	345971619	/nfs/dbraw/zinc/97/16/19/345971619.db2.gz	RVTKPYUYRWIWOI-BYPYZUCNSA-N	0	0	187.199	-1.428	10	30		AAEERN
O[C@H]1O[C@H](CS)[C@H](O)[C@H](O)[C@H]1O	307327341	345974111	/nfs/dbraw/zinc/97/41/11/345974111.db2.gz	OMLRWUJGVBOYQP-PHYPRBDBSA-N	0	0	196.224	-2.284	10	30		AAEERN
C#CCO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O	307328880	345974359	/nfs/dbraw/zinc/97/43/59/345974359.db2.gz	WJQCZNVPQVCGCQ-CWKFCGSDSA-N	0	0	188.179	-1.925	10	30		AAEERN
O=CCN1C[C@@H]2C(=O)NC(=O)[C@H]2C1	307328842	345974382	/nfs/dbraw/zinc/97/43/82/345974382.db2.gz	KUYQNDURXOKVTK-WDSKDSINSA-N	0	0	182.179	-1.610	10	30		AAEERN
O=CCN1C[C@H]2C(=O)NC(=O)[C@@H]2C1	307328841	345974497	/nfs/dbraw/zinc/97/44/97/345974497.db2.gz	KUYQNDURXOKVTK-PHDIDXHHSA-N	0	0	182.179	-1.610	10	30		AAEERN
Cn1cc(CN/C(N)=N/O)nn1	307331067	345975921	/nfs/dbraw/zinc/97/59/21/345975921.db2.gz	ONHHAYUPWLWDPE-UHFFFAOYSA-N	0	0	170.176	-1.391	10	30		AAEERN
CNC(=O)C1CN(/C(N)=N/O)C1	307333667	345977131	/nfs/dbraw/zinc/97/71/31/345977131.db2.gz	QHPBNPTUFVMJIP-UHFFFAOYSA-N	0	0	172.188	-1.632	10	30		AAEERN
C#CCC(=O)N[C@H]1COC[C@H]1O	307350413	345987442	/nfs/dbraw/zinc/98/74/42/345987442.db2.gz	PJWWOHOGXPTJJT-NKWVEPMBSA-N	0	0	169.180	-1.114	10	30		AAEERN
C#CCC(=O)N[C@H]1COC[C@@H]1O	307350412	345987480	/nfs/dbraw/zinc/98/74/80/345987480.db2.gz	PJWWOHOGXPTJJT-BQBZGAKWSA-N	0	0	169.180	-1.114	10	30		AAEERN
C#CCC(=O)N[C@@H]1COC[C@@H]1O	307350415	345987515	/nfs/dbraw/zinc/98/75/15/345987515.db2.gz	PJWWOHOGXPTJJT-RQJHMYQMSA-N	0	0	169.180	-1.114	10	30		AAEERN
C#CCC(=O)N[C@@H]1COC[C@H]1O	307350414	345987581	/nfs/dbraw/zinc/98/75/81/345987581.db2.gz	PJWWOHOGXPTJJT-RNFRBKRXSA-N	0	0	169.180	-1.114	10	30		AAEERN
N#CCS(=O)(=O)n1cnc(N)n1	307358158	345993055	/nfs/dbraw/zinc/99/30/55/345993055.db2.gz	DMKYYLKEACVAHG-UHFFFAOYSA-N	0	0	187.184	-1.438	10	30		AAEERN
Cn1[n-]c(CNC(N)=[NH+]N)cc1=O	307362378	345995128	/nfs/dbraw/zinc/99/51/28/345995128.db2.gz	IPUFIZOHGIQPIQ-UHFFFAOYSA-N	0	0	184.203	-2.009	10	30		AAEERN
C[C@H]1OCC(=O)N[C@@H]1C(=O)NO	307373845	346002628	/nfs/dbraw/zinc/00/26/28/346002628.db2.gz	SSXFTZOEEZIVFW-WUJLRWPWSA-N	0	0	174.156	-1.605	10	30		AAEERN
C[C@H](C#N)C(=O)Nn1cn[nH]c1=O	307376344	346003652	/nfs/dbraw/zinc/00/36/52/346003652.db2.gz	BLIHELHUHRITJF-SCSAIBSYSA-N	0	0	181.155	-1.199	10	30		AAEERN
C[C@@H](C#N)C(=O)Nn1cn[nH]c1=O	307376342	346003757	/nfs/dbraw/zinc/00/37/57/346003757.db2.gz	BLIHELHUHRITJF-BYPYZUCNSA-N	0	0	181.155	-1.199	10	30		AAEERN
Cn1nnc(CN/C(N)=N/O)n1	307378459	346004816	/nfs/dbraw/zinc/00/48/16/346004816.db2.gz	WXQIGCNLCFXCEH-UHFFFAOYSA-N	0	0	171.164	-1.996	10	30		AAEERN
Cn1nnc(CNCC#N)n1	307383508	346007401	/nfs/dbraw/zinc/00/74/01/346007401.db2.gz	DNMBNVREOPWVSZ-UHFFFAOYSA-N	0	0	152.161	-1.177	10	30		AAEERN
CC#CC(=O)NCc1nnn(C)n1	307401040	346019483	/nfs/dbraw/zinc/01/94/83/346019483.db2.gz	ANDBKKAAHYKTMH-UHFFFAOYSA-N	0	0	179.183	-1.150	10	30		AAEERN
N#Cc1ncn(C/C(N)=N/O)n1	307401634	346019602	/nfs/dbraw/zinc/01/96/02/346019602.db2.gz	BQJJSHJBTQQSNE-UHFFFAOYSA-N	0	0	166.144	-1.104	10	30		AAEERN
N#CCN1CC[C@@](O)(C(N)=O)C1	307406097	346022999	/nfs/dbraw/zinc/02/29/99/346022999.db2.gz	CYEGFSZQQLPHNE-ZETCQYMHSA-N	0	0	169.184	-1.568	10	30		AAEERN
N#CCN1CC[C@](O)(C(N)=O)C1	307406095	346023133	/nfs/dbraw/zinc/02/31/33/346023133.db2.gz	CYEGFSZQQLPHNE-SSDOTTSWSA-N	0	0	169.184	-1.568	10	30		AAEERN
N#CCN1C[C@@H](O)C[C@@H]1C(N)=O	307420892	346031928	/nfs/dbraw/zinc/03/19/28/346031928.db2.gz	MHVOHQJBFQLJKD-NTSWFWBYSA-N	0	0	169.184	-1.570	10	30		AAEERN
N#CCNC(=O)CNC(N)=O	307420836	346031963	/nfs/dbraw/zinc/03/19/63/346031963.db2.gz	MHGGCUHGQDCWII-UHFFFAOYSA-N	0	0	156.145	-1.706	10	30		AAEERN
N#CCN1C[C@H](O)C[C@H]1C(N)=O	307420906	346031981	/nfs/dbraw/zinc/03/19/81/346031981.db2.gz	MHVOHQJBFQLJKD-RITPCOANSA-N	0	0	169.184	-1.570	10	30		AAEERN
N#CCN1C[C@@H](O)C[C@H]1C(N)=O	307420912	346031994	/nfs/dbraw/zinc/03/19/94/346031994.db2.gz	MHVOHQJBFQLJKD-WDSKDSINSA-N	0	0	169.184	-1.570	10	30		AAEERN
N#CCN1C[C@H](O)C[C@@H]1C(N)=O	307420899	346032222	/nfs/dbraw/zinc/03/22/22/346032222.db2.gz	MHVOHQJBFQLJKD-PHDIDXHHSA-N	0	0	169.184	-1.570	10	30		AAEERN
CO[C@H]1C[C@@H](CO)N(/C(N)=N/O)C1	307424597	346033627	/nfs/dbraw/zinc/03/36/27/346033627.db2.gz	ORZVNNMLJMHTQK-WDSKDSINSA-N	0	0	189.215	-1.228	10	30		AAEERN
CO[C@H]1C[C@H](CO)N(/C(N)=N/O)C1	307424593	346033642	/nfs/dbraw/zinc/03/36/42/346033642.db2.gz	ORZVNNMLJMHTQK-RITPCOANSA-N	0	0	189.215	-1.228	10	30		AAEERN
CO[C@@H]1C[C@H](CO)N(/C(N)=N/O)C1	307424590	346033681	/nfs/dbraw/zinc/03/36/81/346033681.db2.gz	ORZVNNMLJMHTQK-PHDIDXHHSA-N	0	0	189.215	-1.228	10	30		AAEERN
N#C[C@H]1COCCN1S(N)(=O)=O	307455643	346051064	/nfs/dbraw/zinc/05/10/64/346051064.db2.gz	XKRMNBMDLIETDS-YFKPBYRVSA-N	0	0	191.212	-1.586	10	30		AAEERN
N#C[C@@H]1COCCN1S(N)(=O)=O	307455640	346051130	/nfs/dbraw/zinc/05/11/30/346051130.db2.gz	XKRMNBMDLIETDS-RXMQYKEDSA-N	0	0	191.212	-1.586	10	30		AAEERN
C[C@H]1OCCN[C@H]1C(=O)NO	307456661	346051429	/nfs/dbraw/zinc/05/14/29/346051429.db2.gz	FZPZTRQTCVXAJE-RFZPGFLSSA-N	0	0	160.173	-1.131	10	30		AAEERN
C[C@@H]1OCCN[C@H]1C(=O)NO	307456660	346051440	/nfs/dbraw/zinc/05/14/40/346051440.db2.gz	FZPZTRQTCVXAJE-CRCLSJGQSA-N	0	0	160.173	-1.131	10	30		AAEERN
C[C@H]1OCCN[C@@H]1C(=O)NO	307456662	346051497	/nfs/dbraw/zinc/05/14/97/346051497.db2.gz	FZPZTRQTCVXAJE-UHNVWZDZSA-N	0	0	160.173	-1.131	10	30		AAEERN
C[C@@H]1OCCN[C@@H]1C(=O)NO	307456664	346051507	/nfs/dbraw/zinc/05/15/07/346051507.db2.gz	FZPZTRQTCVXAJE-WHFBIAKZSA-N	0	0	160.173	-1.131	10	30		AAEERN
C#CC(=O)N[C@H]1CCN(C)C1=O	307460619	346054302	/nfs/dbraw/zinc/05/43/02/346054302.db2.gz	FRZBBRUWVLWHOD-LURJTMIESA-N	0	0	166.180	-1.034	10	30		AAEERN
C#CC(=O)N[C@@H]1CCN(C)C1=O	307460621	346054422	/nfs/dbraw/zinc/05/44/22/346054422.db2.gz	FRZBBRUWVLWHOD-ZCFIWIBFSA-N	0	0	166.180	-1.034	10	30		AAEERN
Cn1ncc(C[C@@H](O)C=O)n1	307475491	346063130	/nfs/dbraw/zinc/06/31/30/346063130.db2.gz	KJHUHDYXCARGQF-ZCFIWIBFSA-N	0	0	155.157	-1.083	10	30		AAEERN
Cn1ncc(C[C@H](O)C=O)n1	307475490	346063322	/nfs/dbraw/zinc/06/33/22/346063322.db2.gz	KJHUHDYXCARGQF-LURJTMIESA-N	0	0	155.157	-1.083	10	30		AAEERN
C#CC(=O)NCc1nnn(C)n1	307478969	346065238	/nfs/dbraw/zinc/06/52/38/346065238.db2.gz	WQBISCYTLDSFPQ-UHFFFAOYSA-N	0	0	165.156	-1.541	10	30		AAEERN
C#CCO[N-]C(=O)C[NH2+]C	307482270	346066806	/nfs/dbraw/zinc/06/68/06/346066806.db2.gz	QOIHRVYCOAYVAW-UHFFFAOYSA-N	0	0	142.158	-1.113	10	30		AAEERN
C#CC(=O)NCCC(N)=O	307485523	346068986	/nfs/dbraw/zinc/06/89/86/346068986.db2.gz	AZDMEDNEHZLCHW-UHFFFAOYSA-N	0	0	140.142	-1.389	10	30		AAEERN
NC(=O)C1CN(/C(N)=N/O)C1	307486103	346069350	/nfs/dbraw/zinc/06/93/50/346069350.db2.gz	VCGSBPUICIWZQN-UHFFFAOYSA-N	0	0	158.161	-1.893	10	30		AAEERN
Cn1ncnc1CN/C(N)=N/O	307494106	346073488	/nfs/dbraw/zinc/07/34/88/346073488.db2.gz	FFOWETZIMHUHEP-UHFFFAOYSA-N	0	0	170.176	-1.391	10	30		AAEERN
COC(=O)[C@@H](O)C=O	307495934	346074600	/nfs/dbraw/zinc/07/46/00/346074600.db2.gz	JTCRNBJHUIEKQS-VKHMYHEASA-N	0	0	118.088	-1.281	10	30		AAEERN
Cn1ncc(CN/C(N)=N/O)n1	307501254	346077478	/nfs/dbraw/zinc/07/74/78/346077478.db2.gz	IGNNJFJZTNYEOB-UHFFFAOYSA-N	0	0	170.176	-1.391	10	30		AAEERN
N/C(CNC1COCCOC1)=N\O	307507151	346080493	/nfs/dbraw/zinc/08/04/93/346080493.db2.gz	YZDLFZVYDSPLPQ-UHFFFAOYSA-N	0	0	189.215	-1.262	10	30		AAEERN
C#CC(=O)N1C[C@H](O)C[C@@H]1C(N)=O	307517017	346086641	/nfs/dbraw/zinc/08/66/41/346086641.db2.gz	IKBNVTDZKZMGQY-PHDIDXHHSA-N	0	0	182.179	-1.933	10	30		AAEERN
C#CC(=O)N1C[C@H](O)C[C@H]1C(N)=O	307517018	346086697	/nfs/dbraw/zinc/08/66/97/346086697.db2.gz	IKBNVTDZKZMGQY-RITPCOANSA-N	0	0	182.179	-1.933	10	30		AAEERN
C#CC(=O)N1C[C@@H](O)C[C@@H]1C(N)=O	307517014	346086820	/nfs/dbraw/zinc/08/68/20/346086820.db2.gz	IKBNVTDZKZMGQY-NTSWFWBYSA-N	0	0	182.179	-1.933	10	30		AAEERN
C#CC(=O)N1C[C@@H](O)C[C@H]1C(N)=O	307517020	346086861	/nfs/dbraw/zinc/08/68/61/346086861.db2.gz	IKBNVTDZKZMGQY-WDSKDSINSA-N	0	0	182.179	-1.933	10	30		AAEERN
C#CC(=O)N1CCOC[C@H]1C(N)=O	307518272	346087452	/nfs/dbraw/zinc/08/74/52/346087452.db2.gz	KUUKQIXPQQOKFB-LURJTMIESA-N	0	0	182.179	-1.668	10	30		AAEERN
C#CC(=O)N1CCOC[C@@H]1C(N)=O	307518274	346087506	/nfs/dbraw/zinc/08/75/06/346087506.db2.gz	KUUKQIXPQQOKFB-ZCFIWIBFSA-N	0	0	182.179	-1.668	10	30		AAEERN
C#CCNC(=O)[C@H]1CNC(=O)N1	307523010	346090415	/nfs/dbraw/zinc/09/04/15/346090415.db2.gz	YNPRBLXRYNANPE-RXMQYKEDSA-N	0	0	167.168	-1.583	10	30		AAEERN
C#CC(=O)NCC(=O)NCC	307527539	346092548	/nfs/dbraw/zinc/09/25/48/346092548.db2.gz	FYJOURLGDIIPKQ-UHFFFAOYSA-N	0	0	154.169	-1.128	10	30		AAEERN
N/C(=N\O)NCCn1ncnn1	307533111	346096104	/nfs/dbraw/zinc/09/61/04/346096104.db2.gz	NDJVIZYYZMVWJN-UHFFFAOYSA-N	0	0	171.164	-2.033	10	30		AAEERN
NC(=O)[C@@]1(O)CCN(/C(N)=N/O)C1	307534719	346097102	/nfs/dbraw/zinc/09/71/02/346097102.db2.gz	NCGDUACSZJKFFY-ZCFIWIBFSA-N	0	0	188.187	-2.388	10	30		AAEERN
NC(=O)[C@]1(O)CCN(/C(N)=N/O)C1	307534716	346097189	/nfs/dbraw/zinc/09/71/89/346097189.db2.gz	NCGDUACSZJKFFY-LURJTMIESA-N	0	0	188.187	-2.388	10	30		AAEERN
C#CC(=O)N1CC(NC(=O)NC)C1	307538190	346099051	/nfs/dbraw/zinc/09/90/51/346099051.db2.gz	JZBBIFGKJGHJSB-UHFFFAOYSA-N	0	0	181.195	-1.241	10	30		AAEERN
N#CCC(=O)NC1CS(=O)(=O)C1	307541732	346101328	/nfs/dbraw/zinc/10/13/28/346101328.db2.gz	YBXVXYMISQGQPS-UHFFFAOYSA-N	0	0	188.208	-1.187	10	30		AAEERN
C#CCNC(=O)CNC(N)=O	307556973	346111228	/nfs/dbraw/zinc/11/12/28/346111228.db2.gz	UUYLQRTWGNFPRK-UHFFFAOYSA-N	0	0	155.157	-1.596	10	30		AAEERN
CC1(O)CN(/C(N)=N/O)C1	307565685	346116086	/nfs/dbraw/zinc/11/60/86/346116086.db2.gz	RNKMJPQLIKEGAJ-UHFFFAOYSA-N	0	0	145.162	-1.243	10	30		AAEERN
Cn1nncc1/C(N)=N/O	307567484	346117477	/nfs/dbraw/zinc/11/74/77/346117477.db2.gz	QQUASWDWWMEQEF-UHFFFAOYSA-N	0	0	141.134	-1.090	10	30		AAEERN
Cn1nncc1CN/C(N)=N/O	307593333	346134828	/nfs/dbraw/zinc/13/48/28/346134828.db2.gz	HFHGQQSKCFMZJB-UHFFFAOYSA-N	0	0	170.176	-1.391	10	30		AAEERN
CO[C@@H]1CN(C/C(N)=N/O)C[C@H]1O	307598189	346137928	/nfs/dbraw/zinc/13/79/28/346137928.db2.gz	PCCOTGGCFGIDQC-PHDIDXHHSA-N	0	0	189.215	-1.576	10	30		AAEERN
C#CCON1CC(=O)NC(=O)C1	307598457	346137974	/nfs/dbraw/zinc/13/79/74/346137974.db2.gz	PLUSHIUZDMVJGC-UHFFFAOYSA-N	0	0	168.152	-1.490	10	30		AAEERN
CNC(=O)C1CN(CC=O)C1	307599321	346138472	/nfs/dbraw/zinc/13/84/72/346138472.db2.gz	QWHGXWPYRLEMTB-UHFFFAOYSA-N	0	0	156.185	-1.137	10	30		AAEERN
Cn1nnc([C@@H](O)C=O)n1	307606432	346142748	/nfs/dbraw/zinc/14/27/48/346142748.db2.gz	DOHCQARVKSQZCE-VKHMYHEASA-N	0	0	142.118	-1.558	10	30		AAEERN
Cn1nnc([C@H](O)C=O)n1	307606428	346143050	/nfs/dbraw/zinc/14/30/50/346143050.db2.gz	DOHCQARVKSQZCE-GSVOUGTGSA-N	0	0	142.118	-1.558	10	30		AAEERN
CC[C@H](N/C(N)=N/O)C(N)=O	307608621	346144387	/nfs/dbraw/zinc/14/43/87/346144387.db2.gz	GSAGYXHIKCQFNA-VKHMYHEASA-N	0	0	160.177	-1.456	10	30		AAEERN
CC[C@@H](N/C(N)=N/O)C(N)=O	307608620	346144482	/nfs/dbraw/zinc/14/44/82/346144482.db2.gz	GSAGYXHIKCQFNA-GSVOUGTGSA-N	0	0	160.177	-1.456	10	30		AAEERN
O=C(C[C@H]1NC(=O)NC1=O)NO	307615910	346149329	/nfs/dbraw/zinc/14/93/29/346149329.db2.gz	NHXPOIIYEHJBRK-UWTATZPHSA-N	0	0	173.128	-1.910	10	30		AAEERN
N#CCN1CC(=O)N[C@H](CO)C1	307616913	346149740	/nfs/dbraw/zinc/14/97/40/346149740.db2.gz	UNFQNUXPZBDSEO-LURJTMIESA-N	0	0	169.184	-1.697	10	30		AAEERN
NN=C(N)Cn1cncn1	307626057	346155065	/nfs/dbraw/zinc/15/50/65/346155065.db2.gz	HIPLZBAPXLVQOF-UHFFFAOYSA-N	0	0	140.150	-1.491	10	30		AAEERN
N/N=C/[C@H](O)[C@@H](O)[C@H](O)CO	307647847	346166195	/nfs/dbraw/zinc/16/61/95/346166195.db2.gz	DDYSEMXAEFWYGX-OMHITUCQSA-N	0	0	164.161	-2.994	10	30		AAEERN
C#CCNC(=O)C[C@H](O)CO	307651296	346166794	/nfs/dbraw/zinc/16/67/94/346166794.db2.gz	INCGCSAXTYNXNP-LURJTMIESA-N	0	0	157.169	-1.521	10	30		AAEERN
N/C(=N\O)N1CC(O)C1	307655156	346167594	/nfs/dbraw/zinc/16/75/94/346167594.db2.gz	WTBTUTIRYCZJCC-UHFFFAOYSA-N	0	0	131.135	-1.633	10	30		AAEERN
C#CC(=O)N[C@H]1CNC(=O)C1	307657746	346168693	/nfs/dbraw/zinc/16/86/93/346168693.db2.gz	BQMXTNRAIJPMGG-RXMQYKEDSA-N	0	0	152.153	-1.376	10	30		AAEERN
C#CC(=O)N[C@@H]1CNC(=O)C1	307657748	346168728	/nfs/dbraw/zinc/16/87/28/346168728.db2.gz	BQMXTNRAIJPMGG-YFKPBYRVSA-N	0	0	152.153	-1.376	10	30		AAEERN
C#CC(=O)N[C@H]1COC[C@H]1O	307658602	346169397	/nfs/dbraw/zinc/16/93/97/346169397.db2.gz	AOCKSNIVGRIZOA-NTSWFWBYSA-N	0	0	155.153	-1.505	10	30		AAEERN
C#CC(=O)N[C@H]1COC[C@@H]1O	307658606	346169424	/nfs/dbraw/zinc/16/94/24/346169424.db2.gz	AOCKSNIVGRIZOA-WDSKDSINSA-N	0	0	155.153	-1.505	10	30		AAEERN
C#CC(=O)N[C@@H]1COC[C@@H]1O	307658604	346169427	/nfs/dbraw/zinc/16/94/27/346169427.db2.gz	AOCKSNIVGRIZOA-RITPCOANSA-N	0	0	155.153	-1.505	10	30		AAEERN
C=C[C@H]1NCC(=O)NC1=O	307676879	346177159	/nfs/dbraw/zinc/17/71/59/346177159.db2.gz	IDSONFYBDRDVLR-SCSAIBSYSA-N	0	0	140.142	-1.213	10	30		AAEERN
C=C[C@@H]1NCC(=O)NC1=O	307676878	346177185	/nfs/dbraw/zinc/17/71/85/346177185.db2.gz	IDSONFYBDRDVLR-BYPYZUCNSA-N	0	0	140.142	-1.213	10	30		AAEERN
CNC(=O)Cn1cnnc1C#N	307676109	346177484	/nfs/dbraw/zinc/17/74/84/346177484.db2.gz	GRNJKTIXCYNDBM-UHFFFAOYSA-N	0	0	165.156	-1.104	10	30		AAEERN
N/C(=N\O)N1CCc2nn[nH]c2C1	307678211	346178440	/nfs/dbraw/zinc/17/84/40/346178440.db2.gz	NTGPIEXUTAMBLZ-UHFFFAOYSA-N	0	0	182.187	-1.133	10	30		AAEERN
NC(=O)CON=C1COC1	307686068	346183008	/nfs/dbraw/zinc/18/30/08/346183008.db2.gz	CPRLYKGJSUDSBF-UHFFFAOYSA-N	0	0	144.130	-1.126	10	30		AAEERN
N/C(CN1C(=O)CCC1=O)=N\O	307694605	346188236	/nfs/dbraw/zinc/18/82/36/346188236.db2.gz	XKGMIJGVFMVHQB-UHFFFAOYSA-N	0	0	171.156	-1.118	10	30		AAEERN
O=C(C=C1CC(=O)NN1)NO	307706716	346194671	/nfs/dbraw/zinc/19/46/71/346194671.db2.gz	XYSFCMWXTNBFRH-UHFFFAOYSA-N	0	0	157.129	-1.242	10	30		AAEERN
CC#CCN1CC(=O)N[C@H](CO)C1	307727616	346206266	/nfs/dbraw/zinc/20/62/66/346206266.db2.gz	DLDPEBQMKDIRRH-QMMMGPOBSA-N	0	0	182.223	-1.198	10	30		AAEERN
O=C[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CF	307939017	346237844	/nfs/dbraw/zinc/23/78/44/346237844.db2.gz	LFIUMOHGAWHPEA-KCDKBNATSA-N	0	0	182.147	-2.402	10	30		AAEERN
C#CCONS(N)(=O)=O	307745558	346216038	/nfs/dbraw/zinc/21/60/38/346216038.db2.gz	SHEHZDZIDJPQOF-UHFFFAOYSA-N	0	0	150.159	-1.656	10	30		AAEERN
N/C(CN1CCNC(=O)C1)=N\O	307751027	346220257	/nfs/dbraw/zinc/22/02/57/346220257.db2.gz	MFDAAVIXCNSVAV-UHFFFAOYSA-N	0	0	172.188	-1.835	10	30		AAEERN
CC#CC(=O)NC1=NCC(=O)N1	307752212	346221694	/nfs/dbraw/zinc/22/16/94/346221694.db2.gz	QWTGIICUVWJYFI-UHFFFAOYSA-N	0	0	165.152	-1.388	10	30		AAEERN
N#CCC(=O)N[C@@H]1COC[C@@H]1O	307755895	346224231	/nfs/dbraw/zinc/22/42/31/346224231.db2.gz	FUGVJAGXQIULDY-RITPCOANSA-N	0	0	170.168	-1.224	10	30		AAEERN
N#CCC(=O)N[C@H]1COC[C@@H]1O	307755896	346224387	/nfs/dbraw/zinc/22/43/87/346224387.db2.gz	FUGVJAGXQIULDY-WDSKDSINSA-N	0	0	170.168	-1.224	10	30		AAEERN
CC#CCNC(=O)[C@H]1CNC(=O)N1	307756133	346224798	/nfs/dbraw/zinc/22/47/98/346224798.db2.gz	GWGOLYWWVJSRJD-ZCFIWIBFSA-N	0	0	181.195	-1.193	10	30		AAEERN
NC(=O)C=NO	307764813	346228396	/nfs/dbraw/zinc/22/83/96/346228396.db2.gz	NXZLTPQEYLXQCH-UHFFFAOYSA-N	0	0	88.066	-1.068	10	30		AAEERN
NC(=O)CNN=C1CCOC1	307896852	346233438	/nfs/dbraw/zinc/23/34/38/346233438.db2.gz	JKWLNCCKGRYUJE-UHFFFAOYSA-N	0	0	157.173	-1.162	10	30		AAEERN
Cn1ncc(C=NNC(N)=S)n1	308083379	346254661	/nfs/dbraw/zinc/25/46/61/346254661.db2.gz	LHFJMJWFDFCZQE-UHFFFAOYSA-N	0	0	184.228	-1.018	10	30		AAEERN
C=CCNC(=O)NC(CO)CO	308158461	346263669	/nfs/dbraw/zinc/26/36/69/346263669.db2.gz	QCDHQZVJJCPBLD-UHFFFAOYSA-N	0	0	174.200	-1.175	10	30		AAEERN
Cn1cc(C=NO)c(=O)n(C)c1=O	308387932	346296064	/nfs/dbraw/zinc/29/60/64/346296064.db2.gz	WAGOTQNFCYSGHH-UHFFFAOYSA-N	0	0	183.167	-1.108	10	30		AAEERN
O=C1N=C(N=NCC2CC2)NC1=O	379361964	346506927	/nfs/dbraw/zinc/50/69/27/346506927.db2.gz	GEQGAYYHNWQOBN-UHFFFAOYSA-N	0	0	180.167	-1.016	10	30		AAEERN
CNC(=S)NN=Cc1nnn(C)n1	379400372	346517293	/nfs/dbraw/zinc/51/72/93/346517293.db2.gz	ILGQYEPLMIUXCH-UHFFFAOYSA-N	0	0	199.243	-1.362	10	30		AAEERN
CN(C)C1=NC(=N)C(=NO)C(=O)N1	397005003	346591020	/nfs/dbraw/zinc/59/10/20/346591020.db2.gz	RGHHUSXXKBPORM-UHFFFAOYSA-N	0	0	183.171	-1.159	10	30		AAEERN
N#Cc1cncc(S(N)(=O)=O)n1	401293578	346603692	/nfs/dbraw/zinc/60/36/92/346603692.db2.gz	MZUKYIMJZUTTHE-UHFFFAOYSA-N	0	0	184.180	-1.004	10	30		AAEERN
Cn1nccc1[C@H](N)C(=O)NO	402787591	346631921	/nfs/dbraw/zinc/63/19/21/346631921.db2.gz	RKVJDKXAPFABBI-YFKPBYRVSA-N	0	0	170.172	-1.075	10	30		AAEERN
Cn1nccc1[C@@H](N)C(=O)NO	402787588	346632007	/nfs/dbraw/zinc/63/20/07/346632007.db2.gz	RKVJDKXAPFABBI-RXMQYKEDSA-N	0	0	170.172	-1.075	10	30		AAEERN
CCOC(=O)C(N)=NNCCO	584591471	346718723	/nfs/dbraw/zinc/71/87/23/346718723.db2.gz	GSYSPBBEWYPMAU-UHFFFAOYSA-N	0	0	175.188	-1.596	10	30		AAEERN
CC(=O)N[C@H](CO)[C@@H](O)[C@H](F)C=O	584635641	346737390	/nfs/dbraw/zinc/73/73/90/346737390.db2.gz	HIEORVOFSJHIDZ-QYNIQEEDSA-N	0	0	193.174	-1.619	10	30		AAEERN
CC(=O)N[C@H](CO)[C@H](O)[C@@H](F)C=O	584635642	346737528	/nfs/dbraw/zinc/73/75/28/346737528.db2.gz	HIEORVOFSJHIDZ-RRKCRQDMSA-N	0	0	193.174	-1.619	10	30		AAEERN
N[C@H]1/C(=N/O)C(=O)N=C2N=CNN21	584657728	346745009	/nfs/dbraw/zinc/74/50/09/346745009.db2.gz	FOASGPXDLWFKEG-RBYZXJOMSA-N	0	0	182.143	-2.154	10	30		AAEERN
N[C@@H]1/C(=N/O)C(=O)N=C2N=CNN21	584657723	346745073	/nfs/dbraw/zinc/74/50/73/346745073.db2.gz	FOASGPXDLWFKEG-CZWGOCTRSA-N	0	0	182.143	-2.154	10	30		AAEERN
CC1=NC2=NC(=O)/C(=N\O)[C@@H](N)N2N1	584659726	346745722	/nfs/dbraw/zinc/74/57/22/346745722.db2.gz	SUIZZCMZQZMGKS-MVAMPMLDSA-N	0	0	196.170	-1.764	10	30		AAEERN
CN/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO	584659447	346745734	/nfs/dbraw/zinc/74/57/34/346745734.db2.gz	LERYQICKDGGCOU-CZFDMHOPSA-N	0	0	178.188	-2.733	10	30		AAEERN
CN(C)/N=C/[C@H](O)[C@@H](O)[C@@H](O)CO	584659555	346745782	/nfs/dbraw/zinc/74/57/82/346745782.db2.gz	XILDCHAQSICKLB-MXHOAZACSA-N	0	0	192.215	-2.391	10	30		AAEERN
CC1=NC2=NC(=O)/C(=N\O)[C@H](N)N2N1	584659724	346745934	/nfs/dbraw/zinc/74/59/34/346745934.db2.gz	SUIZZCMZQZMGKS-CRTUDBINSA-N	0	0	196.170	-1.764	10	30		AAEERN
C=CCOCC(=O)NC1=NCC(=O)N1	591436411	346816226	/nfs/dbraw/zinc/81/62/26/346816226.db2.gz	DBHCZGXTJZBVPL-UHFFFAOYSA-N	0	0	197.194	-1.209	10	30		AAEERN
CN1C[C@H](C(=O)N(C)CC#N)NC1=O	597012363	346881904	/nfs/dbraw/zinc/88/19/04/346881904.db2.gz	RDZPLYWLLOEHME-ZCFIWIBFSA-N	0	0	196.210	-1.008	10	30		AAEERN
CN1C[C@@H](C(=O)N(C)CC#N)NC1=O	597012352	346882104	/nfs/dbraw/zinc/88/21/04/346882104.db2.gz	RDZPLYWLLOEHME-LURJTMIESA-N	0	0	196.210	-1.008	10	30		AAEERN
CN1C[C@H](C(=O)NCC#N)NC1=O	597029604	346882645	/nfs/dbraw/zinc/88/26/45/346882645.db2.gz	GAXPFNHLDTXIOO-RXMQYKEDSA-N	0	0	182.183	-1.350	10	30		AAEERN
C=CCNC(=O)CN1CC(=O)NC1=O	599293970	346903178	/nfs/dbraw/zinc/90/31/78/346903178.db2.gz	BAQRCTDWIRRUQC-UHFFFAOYSA-N	0	0	197.194	-1.160	10	30		AAEERN
N#CCN1C[C@@H](O)C[C@@H](O)C1	610604147	347027585	/nfs/dbraw/zinc/02/75/85/347027585.db2.gz	CJDWVXQWXVXTAG-KNVOCYPGSA-N	0	0	156.185	-1.063	10	30		AAEERN
C=C[C@@H](O)C(=O)NCc1cn[nH]n1	611849898	347043296	/nfs/dbraw/zinc/04/32/96/347043296.db2.gz	BAYYQQOFTFQDTP-ZCFIWIBFSA-N	0	0	182.183	-1.032	10	30		AAEERN
C=C[C@H](O)C(=O)NCc1cn[nH]n1	611849869	347043482	/nfs/dbraw/zinc/04/34/82/347043482.db2.gz	BAYYQQOFTFQDTP-LURJTMIESA-N	0	0	182.183	-1.032	10	30		AAEERN
C=C[C@H](O)C(=O)N1CC(=O)N(C)C1	613261779	347056942	/nfs/dbraw/zinc/05/69/42/347056942.db2.gz	PVKYWPHPPWHVTI-LURJTMIESA-N	0	0	184.195	-1.209	10	30		AAEERN
C=C[C@@H](O)C(=O)N1CC(=O)N(C)C1	613261783	347057013	/nfs/dbraw/zinc/05/70/13/347057013.db2.gz	PVKYWPHPPWHVTI-ZCFIWIBFSA-N	0	0	184.195	-1.209	10	30		AAEERN
C=CC[C@H](CO)NC(=O)[C@@H]1CC(=O)N1	613490434	347060753	/nfs/dbraw/zinc/06/07/53/347060753.db2.gz	XMDDXVSDTCUNCS-RQJHMYQMSA-N	0	0	198.222	-1.072	10	30		AAEERN
C=CC[C@@H](CO)NC(=O)[C@H]1CC(=O)N1	613490432	347060772	/nfs/dbraw/zinc/06/07/72/347060772.db2.gz	XMDDXVSDTCUNCS-NKWVEPMBSA-N	0	0	198.222	-1.072	10	30		AAEERN
C=C[C@@H](O)C(=O)NC[C@@](C)(O)CO	614299884	347069819	/nfs/dbraw/zinc/06/98/19/347069819.db2.gz	VZJISSQKYXYTSP-HTRCEHHLSA-N	0	0	189.211	-1.607	10	30		AAEERN
C=C[C@H](O)C(=O)NC[C@](C)(O)CO	614299890	347069846	/nfs/dbraw/zinc/06/98/46/347069846.db2.gz	VZJISSQKYXYTSP-XPUUQOCRSA-N	0	0	189.211	-1.607	10	30		AAEERN
C=C[C@H](O)C(=O)NC[C@@](C)(O)CO	614299887	347069944	/nfs/dbraw/zinc/06/99/44/347069944.db2.gz	VZJISSQKYXYTSP-POYBYMJQSA-N	0	0	189.211	-1.607	10	30		AAEERN
C=C[C@@H](O)C(=O)NC[C@](C)(O)CO	614299889	347070033	/nfs/dbraw/zinc/07/00/33/347070033.db2.gz	VZJISSQKYXYTSP-SVRRBLITSA-N	0	0	189.211	-1.607	10	30		AAEERN
C=C[C@H](O)C(=O)N1CC(O)(CO)C1	615435253	347080080	/nfs/dbraw/zinc/08/00/80/347080080.db2.gz	YRPHCKOLOFXWSQ-LURJTMIESA-N	0	0	187.195	-1.901	10	30		AAEERN
C=C[C@@H](O)C(=O)N1CC(O)(CO)C1	615435254	347080166	/nfs/dbraw/zinc/08/01/66/347080166.db2.gz	YRPHCKOLOFXWSQ-ZCFIWIBFSA-N	0	0	187.195	-1.901	10	30		AAEERN
C=C[C@H](O)C(=O)N[C@H]1CCCNC1=O	615693594	347082825	/nfs/dbraw/zinc/08/28/25/347082825.db2.gz	UQDWMTXHBDLSKS-BQBZGAKWSA-N	0	0	198.222	-1.072	10	30		AAEERN
C=C[C@@H](O)C(=O)N[C@H]1CCCNC1=O	615693595	347082841	/nfs/dbraw/zinc/08/28/41/347082841.db2.gz	UQDWMTXHBDLSKS-NKWVEPMBSA-N	0	0	198.222	-1.072	10	30		AAEERN
C=C[C@@H](O)C(=O)N1CC(C)(C(N)=O)C1	616453302	347093793	/nfs/dbraw/zinc/09/37/93/347093793.db2.gz	BTHFNGXZQHRXBQ-ZCFIWIBFSA-N	0	0	198.222	-1.133	10	30		AAEERN
C=C[C@H](O)C(=O)N1CC(C)(C(N)=O)C1	616453301	347093934	/nfs/dbraw/zinc/09/39/34/347093934.db2.gz	BTHFNGXZQHRXBQ-LURJTMIESA-N	0	0	198.222	-1.133	10	30		AAEERN
C=C[C@@H](O)C(=O)N[C@H]1C[C@@H](C(N)=O)C1	616533977	347094362	/nfs/dbraw/zinc/09/43/62/347094362.db2.gz	LCIWIAGYDKMYKU-DSYKOEDSSA-N	0	0	198.222	-1.087	10	30		AAEERN
C=C[C@H](O)C(=O)N[C@H]1C[C@@H](C(N)=O)C1	616533978	347094379	/nfs/dbraw/zinc/09/43/79/347094379.db2.gz	LCIWIAGYDKMYKU-XVMARJQXSA-N	0	0	198.222	-1.087	10	30		AAEERN
C=C[C@@](C)(O)C(=O)N[C@H]1CCNC1=O	616973322	347170838	/nfs/dbraw/zinc/17/08/38/347170838.db2.gz	VMQIYVTWTNFJEC-IMTBSYHQSA-N	0	0	198.222	-1.072	10	30		AAEERN
C=C[C@](C)(O)C(=O)N[C@H]1CCNC1=O	616973324	347170946	/nfs/dbraw/zinc/17/09/46/347170946.db2.gz	VMQIYVTWTNFJEC-RCOVLWMOSA-N	0	0	198.222	-1.072	10	30		AAEERN
C=C[C@@H](O)C(=O)NC[C@@H]1CCC(=O)N1	619136831	347196640	/nfs/dbraw/zinc/19/66/40/347196640.db2.gz	MFBMCUZVBPJBJW-NKWVEPMBSA-N	0	0	198.222	-1.072	10	30		AAEERN
C=C[C@H](O)C(=O)NC[C@@H]1CCC(=O)N1	619136830	347196742	/nfs/dbraw/zinc/19/67/42/347196742.db2.gz	MFBMCUZVBPJBJW-BQBZGAKWSA-N	0	0	198.222	-1.072	10	30		AAEERN
N#CCNC(=O)CN1CCOCC1=O	619217167	347197581	/nfs/dbraw/zinc/19/75/81/347197581.db2.gz	MEWNFYAMLVQEBR-UHFFFAOYSA-N	0	0	197.194	-1.515	10	30		AAEERN
C=C[C@H](CO)NC(=O)[C@H]1CNC(=O)C1	620590355	347215233	/nfs/dbraw/zinc/21/52/33/347215233.db2.gz	NCOHRMZIJPXNHM-RNFRBKRXSA-N	0	0	198.222	-1.214	10	30		AAEERN
C=C[C@H](CO)NC(=O)[C@@H]1CNC(=O)C1	620590354	347215243	/nfs/dbraw/zinc/21/52/43/347215243.db2.gz	NCOHRMZIJPXNHM-NKWVEPMBSA-N	0	0	198.222	-1.214	10	30		AAEERN
C=C[C@@H](O)C(=O)N[C@H]1C[C@H](C(N)=O)C1	628779871	347323357	/nfs/dbraw/zinc/32/33/57/347323357.db2.gz	LCIWIAGYDKMYKU-FSDSQADBSA-N	0	0	198.222	-1.087	10	30		AAEERN
C=C[C@H](O)C(=O)N[C@H]1C[C@H](C(N)=O)C1	628779870	347323388	/nfs/dbraw/zinc/32/33/88/347323388.db2.gz	LCIWIAGYDKMYKU-ACZMJKKPSA-N	0	0	198.222	-1.087	10	30		AAEERN
C=CCN(CC(=O)NC)CC(=O)NC	642233797	347591532	/nfs/dbraw/zinc/59/15/32/347591532.db2.gz	TWHOGJIXBWSRHZ-UHFFFAOYSA-N	0	0	199.254	-1.034	10	30		AAEERN
OC[C@H]1O[C@@H](S)[C@H](O)[C@H](O)[C@H]1O	403608	351279898	/nfs/dbraw/zinc/27/98/98/351279898.db2.gz	JUSMHIGDXPKSID-RXRWUWDJSA-N	0	0	196.224	-2.284	10	30		AAEERN
O=C[C@@](O)(CO)[C@H](O)[C@H](O)CO	3650249	351319604	/nfs/dbraw/zinc/31/96/04/351319604.db2.gz	ZGVNGXVNRCEBDS-HSUXUTPPSA-N	0	0	180.156	-3.377	10	30	in-vitro	AAEERN
OC[C@@H]1O[C@@H](S)[C@@H](O)[C@@H](O)[C@H]1O	4507567	351328976	/nfs/dbraw/zinc/32/89/76/351328976.db2.gz	JUSMHIGDXPKSID-RUTHBDMASA-N	0	0	196.224	-2.284	10	30		AAEERN
OC[C@@H]1O[C@@H](S)[C@@H](O)[C@@H](O)[C@@H]1O	4507571	351329004	/nfs/dbraw/zinc/32/90/04/351329004.db2.gz	JUSMHIGDXPKSID-GNFDWLABSA-N	0	0	196.224	-2.284	10	30		AAEERN
OC[C@H]1O[C@H](S)[C@@H](O)[C@@H](O)[C@@H]1O	12503969	351366637	/nfs/dbraw/zinc/36/66/37/351366637.db2.gz	JUSMHIGDXPKSID-RWOPYEJCSA-N	0	0	196.224	-2.284	10	30	in-vitro	AAEERN
OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O	13545755	351370175	/nfs/dbraw/zinc/37/01/75/351370175.db2.gz	JUSMHIGDXPKSID-VFUOTHLCSA-N	0	0	196.224	-2.284	10	30	in-vitro	AAEERN
OC[C@@H]1O[C@@H](S)[C@@H](O)[C@H](O)[C@@H]1O	22066954	351412039	/nfs/dbraw/zinc/41/20/39/351412039.db2.gz	JUSMHIGDXPKSID-KGJVWPDLSA-N	0	0	196.224	-2.284	10	30		AAEERN
OC[C@@H]1O[C@@H](S)[C@H](O)[C@@H](O)[C@@H]1O	26831939	351420729	/nfs/dbraw/zinc/42/07/29/351420729.db2.gz	JUSMHIGDXPKSID-ZSNZIGRDSA-N	0	0	196.224	-2.284	10	30		AAEERN
O=C[C@H](O)[C@H](F)[C@@H](O)[C@@H](O)CO	28630718	351421670	/nfs/dbraw/zinc/42/16/70/351421670.db2.gz	RMHCJIQOFXULDL-BXKVDMCESA-N	0	0	182.147	-2.402	10	30		AAEERN
O=C[C@H](O)[C@H]1OC[C@@H](O)[C@H]1O	30725983	351422396	/nfs/dbraw/zinc/42/23/96/351422396.db2.gz	WZYRMLAWNVOIEX-SLPGGIOYSA-N	0	0	162.141	-2.333	10	30	in-vitro	AAEERN
CN(CC=O)C(=O)CO	39077891	351488965	/nfs/dbraw/zinc/48/89/65/351488965.db2.gz	HOWZNCWCGQNOHV-UHFFFAOYSA-N	0	0	131.131	-1.364	10	30		AAEERN
O=C[C@H](O)[C@H]1OC(=O)[C@H](O)[C@@H]1O	100019249	351687073	/nfs/dbraw/zinc/68/70/73/351687073.db2.gz	UYUXSRADSPPKRZ-QMKXCQHVSA-N	0	0	176.124	-2.807	10	30		AAEERN
O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CF	100052557	351688381	/nfs/dbraw/zinc/68/83/81/351688381.db2.gz	LFIUMOHGAWHPEA-JGWLITMVSA-N	0	0	182.147	-2.402	10	30		AAEERN
O=C[C@H](O)[C@H](F)[C@H](O)[C@H](O)CO	100466716	351697182	/nfs/dbraw/zinc/69/71/82/351697182.db2.gz	RMHCJIQOFXULDL-BGPJRJDNSA-N	0	0	182.147	-2.402	10	30	in-vitro	AAEERN
C#CC(=O)NOCC(N)=O	135338444	351739615	/nfs/dbraw/zinc/73/96/15/351739615.db2.gz	RGTCYRZIUPNIJH-UHFFFAOYSA-N	0	0	142.114	-1.847	10	30		AAEERN
C#C[C@H](NN)[C@H]1COCCO1	158068280	351752841	/nfs/dbraw/zinc/75/28/41/351752841.db2.gz	PFJMCRQCMNAJOD-NKWVEPMBSA-N	0	0	156.185	-1.133	10	30		AAEERN
C#C[C@H](NN)[C@@H]1COCCO1	158067996	351752915	/nfs/dbraw/zinc/75/29/15/351752915.db2.gz	PFJMCRQCMNAJOD-BQBZGAKWSA-N	0	0	156.185	-1.133	10	30		AAEERN
C#C[C@@H](NN)[C@H]1COCCO1	158068416	351752925	/nfs/dbraw/zinc/75/29/25/351752925.db2.gz	PFJMCRQCMNAJOD-RNFRBKRXSA-N	0	0	156.185	-1.133	10	30		AAEERN
C#C[C@@H](NN)[C@@H]1COCCO1	158068124	351752982	/nfs/dbraw/zinc/75/29/82/351752982.db2.gz	PFJMCRQCMNAJOD-RQJHMYQMSA-N	0	0	156.185	-1.133	10	30		AAEERN
CC(=O)O/N=C(\C#N)C(N)=O	196441212	351776333	/nfs/dbraw/zinc/77/63/33/351776333.db2.gz	YCPSWSIIAQNHCQ-XBXARRHUSA-N	0	0	155.113	-1.086	10	30		AAEERN
N/N=C1/C(=O)NC(=O)C1C(N)=O	198719270	351779089	/nfs/dbraw/zinc/77/90/89/351779089.db2.gz	BEZWDKPKAUFBRW-XXEDWQHYSA-N	0	0	170.128	-2.941	10	30		AAEERN
N/N=C1/C(=O)NC(=O)C1C(N)=O	198719255	351779080	/nfs/dbraw/zinc/77/90/80/351779080.db2.gz	BEZWDKPKAUFBRW-HUUYLWFPSA-N	0	0	170.128	-2.941	10	30		AAEERN
CN/N=C1/C(=O)NC(=O)C1C(N)=O	198719192	351779101	/nfs/dbraw/zinc/77/91/01/351779101.db2.gz	YTCVKPKVKMRHOH-LJCAODSYSA-N	0	0	184.155	-2.680	10	30		AAEERN
CN1N[C@@H](O)C(=O)N[C@H]1S	220089818	351791904	/nfs/dbraw/zinc/79/19/04/351791904.db2.gz	PXQJNSRMJAXCJD-IUYQGCFVSA-N	0	0	163.202	-1.916	10	30		AAEERN
C[C@@H](/C(N)=N/O)N1C[C@H](O)[C@H](O)C1	235514831	351816623	/nfs/dbraw/zinc/81/66/23/351816623.db2.gz	BDCWZRMYNSJQOC-HCWXCVPCSA-N	0	0	189.215	-1.841	10	30		AAEERN
N#CCNC1CS(=O)(=O)C1	260109396	351883573	/nfs/dbraw/zinc/88/35/73/351883573.db2.gz	PFJYXGPZDMXRIG-UHFFFAOYSA-N	0	0	160.198	-1.103	10	30		AAEERN
Cn1nnnc1S(=O)(=O)CC#N	260233572	351884359	/nfs/dbraw/zinc/88/43/59/351884359.db2.gz	SNLXGBINUXZCSZ-UHFFFAOYSA-N	0	0	187.184	-1.493	10	30		AAEERN
Cn1nnc([C@@H](N)C#N)n1	261135559	351889559	/nfs/dbraw/zinc/88/95/59/351889559.db2.gz	NKGQOGVFRFZVMO-VKHMYHEASA-N	0	0	138.134	-1.267	10	30		AAEERN
Cn1nnc([C@H](N)C#N)n1	261135558	351889726	/nfs/dbraw/zinc/88/97/26/351889726.db2.gz	NKGQOGVFRFZVMO-GSVOUGTGSA-N	0	0	138.134	-1.267	10	30		AAEERN
C#C[C@H](C)NC(=O)CC(N)=O	306156990	351902562	/nfs/dbraw/zinc/90/25/62/351902562.db2.gz	MRSFFWDRJLDRDY-YFKPBYRVSA-N	0	0	154.169	-1.000	10	30		AAEERN
C#C[C@@H](C)NC(=O)CC(N)=O	306156988	351902742	/nfs/dbraw/zinc/90/27/42/351902742.db2.gz	MRSFFWDRJLDRDY-RXMQYKEDSA-N	0	0	154.169	-1.000	10	30		AAEERN
CC(=O)N1CCOC[C@@H]1/C(N)=N/O	306286781	351916234	/nfs/dbraw/zinc/91/62/34/351916234.db2.gz	DUMNUVFLVZZHLR-ZCFIWIBFSA-N	0	0	187.199	-1.020	10	30		AAEERN
CC(=O)N1CCOC[C@H]1/C(N)=N/O	306286777	351916518	/nfs/dbraw/zinc/91/65/18/351916518.db2.gz	DUMNUVFLVZZHLR-LURJTMIESA-N	0	0	187.199	-1.020	10	30		AAEERN
Cn1nnc(C(N)=NN)n1	575451515	352214712	/nfs/dbraw/zinc/21/47/12/352214712.db2.gz	OHLCGIMXZKEAGI-UHFFFAOYSA-N	0	0	141.138	-2.211	10	30		AAEERN
COCC#CCS(N)(=O)=O	575456004	352228281	/nfs/dbraw/zinc/22/82/81/352228281.db2.gz	NGGZRYLKZSEJGV-UHFFFAOYSA-N	0	0	163.198	-1.075	10	30		AAEERN
C[C@H](C(=O)NO)N1CCNCC1=O	575460359	352242945	/nfs/dbraw/zinc/24/29/45/352242945.db2.gz	HBLWBEIGFDYRSH-RXMQYKEDSA-N	0	0	187.199	-1.688	10	30		AAEERN
C[C@@H](C(=O)NO)N1CCNCC1=O	575460360	352243194	/nfs/dbraw/zinc/24/31/94/352243194.db2.gz	HBLWBEIGFDYRSH-YFKPBYRVSA-N	0	0	187.199	-1.688	10	30		AAEERN
Nc1cnn(CC(=O)NO)c1	575462078	352250103	/nfs/dbraw/zinc/25/01/03/352250103.db2.gz	JOWUVANSYFNZKV-UHFFFAOYSA-N	0	0	156.145	-1.029	10	30		AAEERN
O=CCN1C[C@@H](O)C[C@@H]1CO	575463427	352254166	/nfs/dbraw/zinc/25/41/66/352254166.db2.gz	BPGFXWGNYOQTEK-RQJHMYQMSA-N	0	0	159.185	-1.387	10	30		AAEERN
O=CCN1C[C@H](O)C[C@@H]1CO	575463426	352254206	/nfs/dbraw/zinc/25/42/06/352254206.db2.gz	BPGFXWGNYOQTEK-RNFRBKRXSA-N	0	0	159.185	-1.387	10	30		AAEERN
O=CCN1C[C@@H](O)C[C@H]1CO	575463424	352254390	/nfs/dbraw/zinc/25/43/90/352254390.db2.gz	BPGFXWGNYOQTEK-BQBZGAKWSA-N	0	0	159.185	-1.387	10	30		AAEERN
O=CCN1C[C@H](O)C[C@H]1CO	575463425	352254694	/nfs/dbraw/zinc/25/46/94/352254694.db2.gz	BPGFXWGNYOQTEK-NKWVEPMBSA-N	0	0	159.185	-1.387	10	30		AAEERN
COCC#CC[C@@H]([NH3+])C(N)=O	575465509	352263236	/nfs/dbraw/zinc/26/32/36/352263236.db2.gz	AFWSRJRBWPJQRV-ZCFIWIBFSA-N	0	0	156.185	-1.161	10	30		AAEERN
COCC#CC[C@H]([NH3+])C(N)=O	575465502	352262728	/nfs/dbraw/zinc/26/27/28/352262728.db2.gz	AFWSRJRBWPJQRV-LURJTMIESA-N	0	0	156.185	-1.161	10	30		AAEERN
C#C[C@H](NN)[C@@H]1COCCN1C	575470737	352284012	/nfs/dbraw/zinc/28/40/12/352284012.db2.gz	AKMUPDMWIAQFJX-YUMQZZPRSA-N	0	0	169.228	-1.218	10	30		AAEERN
Cn1nnnc1[C@@H](O)C=O	575488448	352348783	/nfs/dbraw/zinc/34/87/83/352348783.db2.gz	SAHGAPHKRKBXHX-VKHMYHEASA-N	0	0	142.118	-1.558	10	30		AAEERN
C#C[C@@H](NN)[C@H]1COCCN1C	575470734	352284082	/nfs/dbraw/zinc/28/40/82/352284082.db2.gz	AKMUPDMWIAQFJX-HTQZYQBOSA-N	0	0	169.228	-1.218	10	30		AAEERN
C#C[C@@H](NN)[C@@H]1COCCN1C	575470736	352284006	/nfs/dbraw/zinc/28/40/06/352284006.db2.gz	AKMUPDMWIAQFJX-SFYZADRCSA-N	0	0	169.228	-1.218	10	30		AAEERN
C#C[C@H](NN)[C@H]1COCCN1C	575470735	352284119	/nfs/dbraw/zinc/28/41/19/352284119.db2.gz	AKMUPDMWIAQFJX-JGVFFNPUSA-N	0	0	169.228	-1.218	10	30		AAEERN
Cn1nnc(C(=NN)NC2CC2)n1	575472152	352289704	/nfs/dbraw/zinc/28/97/04/352289704.db2.gz	ALRGGFCNJFECGB-UHFFFAOYSA-N	0	0	181.203	-1.418	10	30		AAEERN
C=CC(=O)C1=NCc2nncn2C1	575480152	352303549	/nfs/dbraw/zinc/30/35/49/352303549.db2.gz	SKVDDFHTYNTPII-ZCFIWIBFSA-N	0	0	176.179	-1.048	10	30		AAEERN
C=CC(=O)C1=NCc2nncn2C1	575480151	352303650	/nfs/dbraw/zinc/30/36/50/352303650.db2.gz	SKVDDFHTYNTPII-LURJTMIESA-N	0	0	176.179	-1.048	10	30		AAEERN
Cn1c(=O)ccn(CC=O)c1=O	575483552	352322443	/nfs/dbraw/zinc/32/24/43/352322443.db2.gz	PQMSMOZNSXVFDU-UHFFFAOYSA-N	0	0	168.152	-1.254	10	30		AAEERN
C#C[C@@H](O)[C@H]1Cn2cnnc2CN1	575486990	352340341	/nfs/dbraw/zinc/34/03/41/352340341.db2.gz	JFYXBVHPXPEJAU-RNFRBKRXSA-N	0	0	178.195	-1.256	10	30		AAEERN
C#C[C@H](O)[C@@H]1Cn2cnnc2CN1	575486988	352340414	/nfs/dbraw/zinc/34/04/14/352340414.db2.gz	JFYXBVHPXPEJAU-BQBZGAKWSA-N	0	0	178.195	-1.256	10	30		AAEERN
C#C[C@H](O)[C@H]1Cn2cnnc2CN1	575486992	352340549	/nfs/dbraw/zinc/34/05/49/352340549.db2.gz	JFYXBVHPXPEJAU-RQJHMYQMSA-N	0	0	178.195	-1.256	10	30		AAEERN
C#C[C@@H](O)[C@@H]1Cn2cnnc2CN1	575486989	352340598	/nfs/dbraw/zinc/34/05/98/352340598.db2.gz	JFYXBVHPXPEJAU-NKWVEPMBSA-N	0	0	178.195	-1.256	10	30		AAEERN
O=C1NC(=NCC2CSC2)NC1=O	575488294	352348426	/nfs/dbraw/zinc/34/84/26/352348426.db2.gz	RVSSYPMAXAARNG-UHFFFAOYSA-N	0	0	199.235	-1.049	10	30		AAEERN
Cn1nnnc1[C@H](O)C=O	575488446	352348961	/nfs/dbraw/zinc/34/89/61/352348961.db2.gz	SAHGAPHKRKBXHX-GSVOUGTGSA-N	0	0	142.118	-1.558	10	30		AAEERN
Cn1nnnc1[C@@](C)(O)C=O	575488865	352350495	/nfs/dbraw/zinc/35/04/95/352350495.db2.gz	YVBKKIZMRQTKQZ-YFKPBYRVSA-N	0	0	156.145	-1.384	10	30		AAEERN
Cn1nnnc1[C@](C)(O)C=O	575488864	352350791	/nfs/dbraw/zinc/35/07/91/352350791.db2.gz	YVBKKIZMRQTKQZ-RXMQYKEDSA-N	0	0	156.145	-1.384	10	30		AAEERN
C#CCON=C1NCC(O)CN1	575498814	352397500	/nfs/dbraw/zinc/39/75/00/352397500.db2.gz	DZKVMOHORGTPJE-UHFFFAOYSA-N	0	0	169.184	-1.539	10	30		AAEERN
C[C@H](C=O)N1C[C@@H](O)[C@H](O)C1	575507419	352441084	/nfs/dbraw/zinc/44/10/84/352441084.db2.gz	FQHSANBBGGNDGM-FSDSQADBSA-N	0	0	159.185	-1.389	10	30		AAEERN
C[C@@H](C=O)N1C[C@H](O)[C@H](O)C1	575507425	352441473	/nfs/dbraw/zinc/44/14/73/352441473.db2.gz	FQHSANBBGGNDGM-LYFYHCNISA-N	0	0	159.185	-1.389	10	30		AAEERN
C[C@H](C=O)N1C[C@H](O)[C@H](O)C1	575507426	352441514	/nfs/dbraw/zinc/44/15/14/352441514.db2.gz	FQHSANBBGGNDGM-QYNIQEEDSA-N	0	0	159.185	-1.389	10	30		AAEERN
C[C@H](C=O)N1C[C@H](O)[C@@H](O)C1	575507427	352441683	/nfs/dbraw/zinc/44/16/83/352441683.db2.gz	FQHSANBBGGNDGM-VQVTYTSYSA-N	0	0	159.185	-1.389	10	30		AAEERN
C[C@@H](C=O)N1CC(=O)NC(=O)C1	575509208	352451875	/nfs/dbraw/zinc/45/18/75/352451875.db2.gz	MGJLJJBWLZCOSR-YFKPBYRVSA-N	0	0	170.168	-1.468	10	30		AAEERN
C[C@H](C=O)N1CC(=O)NC(=O)C1	575509194	352452098	/nfs/dbraw/zinc/45/20/98/352452098.db2.gz	MGJLJJBWLZCOSR-RXMQYKEDSA-N	0	0	170.168	-1.468	10	30		AAEERN
C[C@H](C=O)N1CC(=O)NC(=O)[C@H]1C	575510034	352457166	/nfs/dbraw/zinc/45/71/66/352457166.db2.gz	SQVVVIPGZLTJQC-PHDIDXHHSA-N	0	0	184.195	-1.079	10	30		AAEERN
C[C@@H](C=O)N1CC(=O)NC(=O)[C@H]1C	575510033	352457254	/nfs/dbraw/zinc/45/72/54/352457254.db2.gz	SQVVVIPGZLTJQC-NTSWFWBYSA-N	0	0	184.195	-1.079	10	30		AAEERN
C[C@@H](C=O)N1CC(=O)NC(=O)[C@@H]1C	575510036	352457493	/nfs/dbraw/zinc/45/74/93/352457493.db2.gz	SQVVVIPGZLTJQC-WDSKDSINSA-N	0	0	184.195	-1.079	10	30		AAEERN
C[C@H]1C(=O)NC(=O)CN1[C@H](C)C=O	575510035	352457508	/nfs/dbraw/zinc/45/75/08/352457508.db2.gz	SQVVVIPGZLTJQC-RITPCOANSA-N	0	0	184.195	-1.079	10	30		AAEERN
C[C@@H](C=O)N1CC(C(N)=O)C1	575510399	352460408	/nfs/dbraw/zinc/46/04/08/352460408.db2.gz	CKVTYAZKBJDDFO-YFKPBYRVSA-N	0	0	156.185	-1.009	10	30		AAEERN
C[C@H](C=O)N1CC(C(N)=O)C1	575510398	352460573	/nfs/dbraw/zinc/46/05/73/352460573.db2.gz	CKVTYAZKBJDDFO-RXMQYKEDSA-N	0	0	156.185	-1.009	10	30		AAEERN
C#C[C@H](C)NC(=O)c1nnn(C)n1	575519076	352505818	/nfs/dbraw/zinc/50/58/18/352505818.db2.gz	DTULGCGQIXWEJT-YFKPBYRVSA-N	0	0	179.183	-1.038	10	30		AAEERN
C#CC(=O)NC[C@@H]1CNC(=O)C1	575518896	352504685	/nfs/dbraw/zinc/50/46/85/352504685.db2.gz	BLPLJOZRHQSGDB-ZCFIWIBFSA-N	0	0	166.180	-1.128	10	30		AAEERN
CCNC(=NN)c1nnn(C)n1	575518950	352504859	/nfs/dbraw/zinc/50/48/59/352504859.db2.gz	CQHMNXRDFBYBJR-UHFFFAOYSA-N	0	0	169.192	-1.560	10	30		AAEERN
C#CC(=O)NC[C@H]1CNC(=O)C1	575518895	352504861	/nfs/dbraw/zinc/50/48/61/352504861.db2.gz	BLPLJOZRHQSGDB-LURJTMIESA-N	0	0	166.180	-1.128	10	30		AAEERN
C[C@@H](C#N)NC(=O)c1nnn(C)n1	575519143	352505453	/nfs/dbraw/zinc/50/54/53/352505453.db2.gz	GFLHTNPDIXUAMV-BYPYZUCNSA-N	0	0	180.171	-1.148	10	30		AAEERN
C#C[C@@H](C)NC(=O)c1nnn(C)n1	575519074	352505632	/nfs/dbraw/zinc/50/56/32/352505632.db2.gz	DTULGCGQIXWEJT-RXMQYKEDSA-N	0	0	179.183	-1.038	10	30		AAEERN
C[C@H](C#N)NC(=O)c1nnn(C)n1	575519145	352505844	/nfs/dbraw/zinc/50/58/44/352505844.db2.gz	GFLHTNPDIXUAMV-SCSAIBSYSA-N	0	0	180.171	-1.148	10	30		AAEERN
C#CCNC(=O)c1nnn(C)n1	575519656	352508272	/nfs/dbraw/zinc/50/82/72/352508272.db2.gz	QLDWUIPNQHIWDG-UHFFFAOYSA-N	0	0	165.156	-1.427	10	30		AAEERN
CN[C@H](C#N)c1nnn(C)n1	575519682	352508394	/nfs/dbraw/zinc/50/83/94/352508394.db2.gz	RBUZXERTYZJGGD-SCSAIBSYSA-N	0	0	152.161	-1.006	10	30		AAEERN
C#CC(=O)NC1CS(=O)(=O)C1	575519641	352508505	/nfs/dbraw/zinc/50/85/05/352508505.db2.gz	PPHLQEMGSBSZDY-UHFFFAOYSA-N	0	0	173.193	-1.467	10	30		AAEERN
CC(C)NC(=NN)c1nnn(C)n1	575519650	352508523	/nfs/dbraw/zinc/50/85/23/352508523.db2.gz	PZMNRFQJFQKSGB-UHFFFAOYSA-N	0	0	183.219	-1.172	10	30		AAEERN
CN[C@@H](C#N)c1nnn(C)n1	575519681	352508605	/nfs/dbraw/zinc/50/86/05/352508605.db2.gz	RBUZXERTYZJGGD-BYPYZUCNSA-N	0	0	152.161	-1.006	10	30		AAEERN
CNC(=NN)c1nnn(C)n1	575519591	352508677	/nfs/dbraw/zinc/50/86/77/352508677.db2.gz	NGKJCROPDYWNRY-UHFFFAOYSA-N	0	0	155.165	-1.950	10	30		AAEERN
Cn1nnc([C@@H](O)CC=O)n1	575519789	352508903	/nfs/dbraw/zinc/50/89/03/352508903.db2.gz	VOUJOGFGRCHKHG-BYPYZUCNSA-N	0	0	156.145	-1.168	10	30		AAEERN
C#CC(=O)N1CC(C(N)=O)C1	575519724	352508910	/nfs/dbraw/zinc/50/89/10/352508910.db2.gz	SKRSCQPQCFVWHQ-UHFFFAOYSA-N	0	0	152.153	-1.437	10	30		AAEERN
C#C[C@@H](N)c1nnn(C)n1	575519775	352509020	/nfs/dbraw/zinc/50/90/20/352509020.db2.gz	VAEDVEYOUFSXSF-SCSAIBSYSA-N	0	0	137.146	-1.157	10	30		AAEERN
C#CC(=O)NCc1nnnn1C	575519781	352509195	/nfs/dbraw/zinc/50/91/95/352509195.db2.gz	VJVJCYBKWJNOJZ-UHFFFAOYSA-N	0	0	165.156	-1.541	10	30		AAEERN
C#C[C@H](N)c1nnn(C)n1	575519774	352509234	/nfs/dbraw/zinc/50/92/34/352509234.db2.gz	VAEDVEYOUFSXSF-BYPYZUCNSA-N	0	0	137.146	-1.157	10	30		AAEERN
Cn1nnc([C@H](O)CC=O)n1	575519790	352509341	/nfs/dbraw/zinc/50/93/41/352509341.db2.gz	VOUJOGFGRCHKHG-SCSAIBSYSA-N	0	0	156.145	-1.168	10	30		AAEERN
C#CC(=O)N[C@H]1CN(C)NC1=O	575519858	352509893	/nfs/dbraw/zinc/50/98/93/352509893.db2.gz	YEXIZPXYJYGADG-YFKPBYRVSA-N	0	0	167.168	-1.919	10	30		AAEERN
Cn1nnc(C(=O)NCC#N)n1	575519882	352509913	/nfs/dbraw/zinc/50/99/13/352509913.db2.gz	YYEVVFWISNCQHO-UHFFFAOYSA-N	0	0	166.144	-1.537	10	30		AAEERN
C#CC(=O)N[C@@H]1CN(C)NC1=O	575519857	352509964	/nfs/dbraw/zinc/50/99/64/352509964.db2.gz	YEXIZPXYJYGADG-RXMQYKEDSA-N	0	0	167.168	-1.919	10	30		AAEERN
N#CCC(=O)N[C@H]1CCNC1=O	575521677	352518096	/nfs/dbraw/zinc/51/80/96/352518096.db2.gz	FJIUNXWOVLWIPV-YFKPBYRVSA-N	0	0	167.168	-1.095	10	30		AAEERN
C#CC(=O)N[C@H]1CCNC1=O	575521887	352519282	/nfs/dbraw/zinc/51/92/82/352519282.db2.gz	QMSSOFKRJKFPQU-YFKPBYRVSA-N	0	0	152.153	-1.376	10	30		AAEERN
C#CCC(=O)N[C@H]1CN(C)NC1=O	575522124	352520352	/nfs/dbraw/zinc/52/03/52/352520352.db2.gz	QOFXBLUBAYWZEK-LURJTMIESA-N	0	0	181.195	-1.529	10	30		AAEERN
C#CCC(=O)NCC(=O)NC	575522100	352520427	/nfs/dbraw/zinc/52/04/27/352520427.db2.gz	NRTAVWZWZOEFDG-UHFFFAOYSA-N	0	0	154.169	-1.128	10	30		AAEERN
C#CCC(=O)N[C@@H]1CN(C)NC1=O	575522125	352520510	/nfs/dbraw/zinc/52/05/10/352520510.db2.gz	QOFXBLUBAYWZEK-ZCFIWIBFSA-N	0	0	181.195	-1.529	10	30		AAEERN
Cn1nnc(C=NNC(N)=S)n1	575524525	352530656	/nfs/dbraw/zinc/53/06/56/352530656.db2.gz	CXXUFLLXTWVIBC-UHFFFAOYSA-N	0	0	185.216	-1.623	10	30		AAEERN
N#CCN[C@@H]1CCNC1=O	575524684	352531204	/nfs/dbraw/zinc/53/12/04/352531204.db2.gz	PUMXUQHOWQLKIE-RXMQYKEDSA-N	0	0	139.158	-1.012	10	30		AAEERN
N#CCN[C@H]1CCNC1=O	575524688	352531320	/nfs/dbraw/zinc/53/13/20/352531320.db2.gz	PUMXUQHOWQLKIE-YFKPBYRVSA-N	0	0	139.158	-1.012	10	30		AAEERN
N#CCC(=O)N[C@@H]1CCNC1=O	575525441	352535226	/nfs/dbraw/zinc/53/52/26/352535226.db2.gz	FJIUNXWOVLWIPV-RXMQYKEDSA-N	0	0	167.168	-1.095	10	30		AAEERN
O=C(CS)N[C@H]1CCNC1=O	575525417	352535250	/nfs/dbraw/zinc/53/52/50/352535250.db2.gz	DPDIWLMCVQEPOL-BYPYZUCNSA-N	0	0	174.225	-1.079	10	30		AAEERN
CCNC(N=N)N[C@@H]1CCNC1=O	575525423	352535264	/nfs/dbraw/zinc/53/52/64/352535264.db2.gz	DQSLVSFFHBAILR-RXMQYKEDSA-N	0	0	185.231	-1.696	10	30		AAEERN
O=C(CS)N[C@@H]1CCNC1=O	575525418	352535285	/nfs/dbraw/zinc/53/52/85/352535285.db2.gz	DPDIWLMCVQEPOL-SCSAIBSYSA-N	0	0	174.225	-1.079	10	30		AAEERN
CCNC(N=N)N[C@H]1CCNC1=O	575525424	352535343	/nfs/dbraw/zinc/53/53/43/352535343.db2.gz	DQSLVSFFHBAILR-YFKPBYRVSA-N	0	0	185.231	-1.696	10	30		AAEERN
C#CC(=O)N[C@@H]1CCNC1=O	575526190	352538749	/nfs/dbraw/zinc/53/87/49/352538749.db2.gz	QMSSOFKRJKFPQU-RXMQYKEDSA-N	0	0	152.153	-1.376	10	30		AAEERN
C#CC(=O)NCC1N=NC(=O)N1C	575526302	352539209	/nfs/dbraw/zinc/53/92/09/352539209.db2.gz	SIQPKVYCSIAIQR-UHFFFAOYSA-N	0	0	180.167	-1.230	10	30		AAEERN
C#CCC(=O)NC1CS(=O)(=O)C1	575526356	352539607	/nfs/dbraw/zinc/53/96/07/352539607.db2.gz	TXVAGVUFZUVCRN-UHFFFAOYSA-N	0	0	187.220	-1.077	10	30		AAEERN
CNC(N=N)N[C@@H]1CCNC1=O	575526585	352540265	/nfs/dbraw/zinc/54/02/65/352540265.db2.gz	VFOUCWQWFOJXKD-SCSAIBSYSA-N	0	0	171.204	-2.086	10	30		AAEERN
CNC(N=N)N[C@H]1CCNC1=O	575526582	352540351	/nfs/dbraw/zinc/54/03/51/352540351.db2.gz	VFOUCWQWFOJXKD-BYPYZUCNSA-N	0	0	171.204	-2.086	10	30		AAEERN
O=C(NO)[C@@H]1Cn2cnnc2CN1	575533533	352571521	/nfs/dbraw/zinc/57/15/21/352571521.db2.gz	HTDYZQBPQLPCAH-BYPYZUCNSA-N	0	0	183.171	-1.745	10	30		AAEERN
O=C(NO)[C@H]1Cn2cnnc2CN1	575533535	352571838	/nfs/dbraw/zinc/57/18/38/352571838.db2.gz	HTDYZQBPQLPCAH-SCSAIBSYSA-N	0	0	183.171	-1.745	10	30		AAEERN
N#CC1(NC(=O)c2nnn[n-]2)CC1	575535964	352581235	/nfs/dbraw/zinc/58/12/35/352581235.db2.gz	ZMMLPQDJLNRNPW-UHFFFAOYSA-N	0	0	178.155	-1.014	10	30		AAEERN
O=C(CN1CCNCC1=O)NO	575537441	352590267	/nfs/dbraw/zinc/59/02/67/352590267.db2.gz	FHEPFOWLMCVELH-UHFFFAOYSA-N	0	0	173.172	-2.076	10	30		AAEERN
C[C@@H](C#N)[C@H](N)C(N)=O	575541163	352606168	/nfs/dbraw/zinc/60/61/68/352606168.db2.gz	BNIKHNNLXTWIBZ-IMJSIDKUSA-N	0	0	127.147	-1.041	10	30		AAEERN
C[C@H](C#N)[C@@H](N)C(N)=O	575541165	352606178	/nfs/dbraw/zinc/60/61/78/352606178.db2.gz	BNIKHNNLXTWIBZ-QWWZWVQMSA-N	0	0	127.147	-1.041	10	30		AAEERN
C[C@H](C#N)[C@H](N)C(N)=O	575541162	352606238	/nfs/dbraw/zinc/60/62/38/352606238.db2.gz	BNIKHNNLXTWIBZ-DMTCNVIQSA-N	0	0	127.147	-1.041	10	30		AAEERN
C[C@@H](C#N)[C@@H](N)C(N)=O	575541164	352606667	/nfs/dbraw/zinc/60/66/67/352606667.db2.gz	BNIKHNNLXTWIBZ-IUYQGCFVSA-N	0	0	127.147	-1.041	10	30		AAEERN
C#CC(=O)N[C@H]1CC(=O)N(C)C1=O	575543669	352615435	/nfs/dbraw/zinc/61/54/35/352615435.db2.gz	RNBDKJRQYGPQKI-YFKPBYRVSA-N	0	0	180.163	-1.507	10	30		AAEERN
C#CC(=O)N[C@@H]1CC(=O)N(C)C1=O	575543667	352615586	/nfs/dbraw/zinc/61/55/86/352615586.db2.gz	RNBDKJRQYGPQKI-RXMQYKEDSA-N	0	0	180.163	-1.507	10	30		AAEERN
CO[C@]1(C(=O)NO)CC[NH2+]C1	575549341	352634093	/nfs/dbraw/zinc/63/40/93/352634093.db2.gz	ISFIIISCKLISSZ-ZCFIWIBFSA-N	0	0	160.173	-1.130	10	30		AAEERN
CO[C@@]1(C(=O)NO)CC[NH2+]C1	575549339	352634132	/nfs/dbraw/zinc/63/41/32/352634132.db2.gz	ISFIIISCKLISSZ-LURJTMIESA-N	0	0	160.173	-1.130	10	30		AAEERN
Cn1cnnc1C[C@H](O)C=O	575551428	352641365	/nfs/dbraw/zinc/64/13/65/352641365.db2.gz	XPAKBNPUJVEPFR-YFKPBYRVSA-N	0	0	155.157	-1.083	10	30		AAEERN
Cn1cnnc1C[C@@H](O)C=O	575551412	352641608	/nfs/dbraw/zinc/64/16/08/352641608.db2.gz	XPAKBNPUJVEPFR-RXMQYKEDSA-N	0	0	155.157	-1.083	10	30		AAEERN
N#C[C@H]1CNCCN1C=O	575554245	352651988	/nfs/dbraw/zinc/65/19/88/352651988.db2.gz	PLGTZXNQEUTHEJ-LURJTMIESA-N	0	0	139.158	-1.060	10	30		AAEERN
N#C[C@@H]1CNCCN1C=O	575554252	352651915	/nfs/dbraw/zinc/65/19/15/352651915.db2.gz	PLGTZXNQEUTHEJ-ZCFIWIBFSA-N	0	0	139.158	-1.060	10	30		AAEERN
C#CCOC(=O)C1(O)CNC1	575557374	352663805	/nfs/dbraw/zinc/66/38/05/352663805.db2.gz	NXRAPFCDCHFPKF-UHFFFAOYSA-N	0	0	155.153	-1.503	10	30		AAEERN
C[C@@H](C#N)NC(=O)c1nnn[n-]1	575562356	352685914	/nfs/dbraw/zinc/68/59/14/352685914.db2.gz	HRPKAWIXUFVJBB-VKHMYHEASA-N	0	0	166.144	-1.158	10	30		AAEERN
C[C@H](C#N)NC(=O)c1nnn[n-]1	575562349	352686064	/nfs/dbraw/zinc/68/60/64/352686064.db2.gz	HRPKAWIXUFVJBB-GSVOUGTGSA-N	0	0	166.144	-1.158	10	30		AAEERN
C[C@@H](CF)N=C1NC(=O)C(=O)N1	575562536	352686518	/nfs/dbraw/zinc/68/65/18/352686518.db2.gz	IHTZJLUICNXTFH-VKHMYHEASA-N	0	0	173.147	-1.054	10	30		AAEERN
C[C@H](CF)N=C1NC(=O)C(=O)N1	575562535	352686684	/nfs/dbraw/zinc/68/66/84/352686684.db2.gz	IHTZJLUICNXTFH-GSVOUGTGSA-N	0	0	173.147	-1.054	10	30		AAEERN
O=C1NC(=NC2CSC2)NC1=O	575566374	352706307	/nfs/dbraw/zinc/70/63/07/352706307.db2.gz	APPQDJJCXWXUHO-UHFFFAOYSA-N	0	0	185.208	-1.296	10	30		AAEERN
C#CC(=O)N[C@@H](C)[C@H](O)CO	575571698	352731690	/nfs/dbraw/zinc/73/16/90/352731690.db2.gz	KSSPDINWGYNXJU-NTSWFWBYSA-N	0	0	157.169	-1.523	10	30		AAEERN
C#CC(=O)N[C@@H](C)[C@@H](O)CO	575571708	352731696	/nfs/dbraw/zinc/73/16/96/352731696.db2.gz	KSSPDINWGYNXJU-WDSKDSINSA-N	0	0	157.169	-1.523	10	30		AAEERN
C#CC(=O)N[C@H](C)[C@@H](O)CO	575571707	352731714	/nfs/dbraw/zinc/73/17/14/352731714.db2.gz	KSSPDINWGYNXJU-RITPCOANSA-N	0	0	157.169	-1.523	10	30		AAEERN
C#CC(=O)N[C@H](C)[C@H](O)CO	575571706	352732012	/nfs/dbraw/zinc/73/20/12/352732012.db2.gz	KSSPDINWGYNXJU-PHDIDXHHSA-N	0	0	157.169	-1.523	10	30		AAEERN
Cn1nnnc1C[C@H](O)C=O	575574037	352743767	/nfs/dbraw/zinc/74/37/67/352743767.db2.gz	FIEIZUVAOUNOOI-BYPYZUCNSA-N	0	0	156.145	-1.688	10	30		AAEERN
Cn1nnnc1C[C@@H](O)C=O	575574038	352743800	/nfs/dbraw/zinc/74/38/00/352743800.db2.gz	FIEIZUVAOUNOOI-SCSAIBSYSA-N	0	0	156.145	-1.688	10	30		AAEERN
C=C[C@@H](NN)c1nnn(C)n1	575577440	352761320	/nfs/dbraw/zinc/76/13/20/352761320.db2.gz	XZVSWAGDJXMKLP-SCSAIBSYSA-N	0	0	154.177	-1.100	10	30		AAEERN
C=C[C@H](NN)c1nnn(C)n1	575577435	352761455	/nfs/dbraw/zinc/76/14/55/352761455.db2.gz	XZVSWAGDJXMKLP-BYPYZUCNSA-N	0	0	154.177	-1.100	10	30		AAEERN
C#C[C@@H](NN)c1nnn(C)n1	575577537	352762068	/nfs/dbraw/zinc/76/20/68/352762068.db2.gz	ZJKCKWHMUVIRNA-SCSAIBSYSA-N	0	0	152.161	-1.652	10	30		AAEERN
C#C[C@H](NN)c1nnn(C)n1	575577529	352762275	/nfs/dbraw/zinc/76/22/75/352762275.db2.gz	ZJKCKWHMUVIRNA-BYPYZUCNSA-N	0	0	152.161	-1.652	10	30		AAEERN
CN1CC(=O)N(CC=O)C(=O)C1	575594830	352851729	/nfs/dbraw/zinc/85/17/29/352851729.db2.gz	NXYYUGUGPOHJNU-UHFFFAOYSA-N	0	0	170.168	-1.514	10	30		AAEERN
Cn1nnn(CCC#N)c1=O	603351766	352925950	/nfs/dbraw/zinc/92/59/50/352925950.db2.gz	DMJFLDVSUKXPBF-UHFFFAOYSA-N	0	0	153.145	-1.110	10	30		AAEERN
O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@@H]1O	100898448	371661238	/nfs/dbraw/zinc/66/12/38/371661238.db2.gz	UYUXSRADSPPKRZ-NEEWWZBLSA-N	0	0	176.124	-2.807	10	30	in-vitro	AAEERN
CN(C)NN=C1N=CN=C1C(N)=O	255992537	371738797	/nfs/dbraw/zinc/73/87/97/371738797.db2.gz	OMJKFYKNWZZKTK-UHFFFAOYSA-N	0	0	182.187	-1.666	10	30		AAEERN
N/C(=N\O)N[C@@H]1COC[C@@H]1O	306499393	371757953	/nfs/dbraw/zinc/75/79/53/371757953.db2.gz	JKKZXAUNZGAOMY-DMTCNVIQSA-N	0	0	161.161	-1.960	10	30		AAEERN
N/C(=N\O)N[C@H]1COC[C@@H]1O	306499394	371758050	/nfs/dbraw/zinc/75/80/50/371758050.db2.gz	JKKZXAUNZGAOMY-IMJSIDKUSA-N	0	0	161.161	-1.960	10	30		AAEERN
N/C(=N\O)N[C@H]1COC[C@H]1O	306499395	371758063	/nfs/dbraw/zinc/75/80/63/371758063.db2.gz	JKKZXAUNZGAOMY-IUYQGCFVSA-N	0	0	161.161	-1.960	10	30		AAEERN
CNC(N=N)N1CC2(COC2)C1	575463822	371821713	/nfs/dbraw/zinc/82/17/13/371821713.db2.gz	AREVBYXCVBCCIR-UHFFFAOYSA-N	0	0	170.216	-1.232	10	30		AAEERN
Cn1c(/C=N/O)cc(=O)n(C)c1=O	584658656	371843576	/nfs/dbraw/zinc/84/35/76/371843576.db2.gz	FGWOVNIFZKCSDB-XBXARRHUSA-N	0	0	183.167	-1.108	10	30		AAEERN
N#CCNC(=O)c1c[nH]c(=O)[nH]1	306147609	375438580	/nfs/dbraw/zinc/43/85/80/375438580.db2.gz	AGAKOONBKMDUST-UHFFFAOYSA-N	0	0	166.140	-1.044	10	30		AAEERN
N#CCN1CCC(O)(C(N)=O)CC1	307649357	375474485	/nfs/dbraw/zinc/47/44/85/375474485.db2.gz	PQQAXLDKZMJWKA-UHFFFAOYSA-N	0	0	183.211	-1.178	10	30		AAEERN
O=C1ON[C@H]1CCO	584651596	375555220	/nfs/dbraw/zinc/55/52/20/375555220.db2.gz	QSLUCQYWDOMMRS-VKHMYHEASA-N	0	0	117.104	-1.201	10	30		AAEERN
C[C@H](C#N)C(=O)N1CC(O)(CO)C1	597704887	375565349	/nfs/dbraw/zinc/56/53/49/375565349.db2.gz	HNZFLPGYIPQMKU-ZCFIWIBFSA-N	0	0	184.195	-1.288	10	30		AAEERN
C[C@@H](C#N)C(=O)N1CC(O)(CO)C1	597704886	375565384	/nfs/dbraw/zinc/56/53/84/375565384.db2.gz	HNZFLPGYIPQMKU-LURJTMIESA-N	0	0	184.195	-1.288	10	30		AAEERN
C=C[C@H](O)C(=O)N1CCNC(=O)CC1	646798667	375604282	/nfs/dbraw/zinc/60/42/82/375604282.db2.gz	HROAWKJEHVQRTD-ZETCQYMHSA-N	0	0	198.222	-1.118	10	30		AAEERN
C=C[C@@H](O)C(=O)N1CCNC(=O)CC1	646798666	375604329	/nfs/dbraw/zinc/60/43/29/375604329.db2.gz	HROAWKJEHVQRTD-SSDOTTSWSA-N	0	0	198.222	-1.118	10	30		AAEERN
C=C[C@@H](O)C(=O)N1CC(O)C1	646919420	375606423	/nfs/dbraw/zinc/60/64/23/375606423.db2.gz	HVARBXTZZKDJLT-ZCFIWIBFSA-N	0	0	157.169	-1.264	10	30		AAEERN
C=C[C@H](O)C(=O)N1CC(O)C1	646919419	375606872	/nfs/dbraw/zinc/60/68/72/375606872.db2.gz	HVARBXTZZKDJLT-LURJTMIESA-N	0	0	157.169	-1.264	10	30		AAEERN
O=C1C[C@@H](C(=O)NCC#CCO)CN1	655057273	409401099	/nfs/dbraw/zinc/40/10/99/409401099.db2.gz	DESUUDNUYJAWMS-SSDOTTSWSA-N	0	0	196.206	-1.766	10	30		AAEERN
O=C1C[C@H](C(=O)NCC#CCO)CN1	655057274	409401876	/nfs/dbraw/zinc/40/18/76/409401876.db2.gz	DESUUDNUYJAWMS-ZETCQYMHSA-N	0	0	196.206	-1.766	10	30		AAEERN
C#C[C@H](N)CS(C)(=O)=O	161642634	409502615	/nfs/dbraw/zinc/50/26/15/409502615.db2.gz	UCFBFDOHJAZINH-YFKPBYRVSA-N	0	0	147.199	-1.009	10	30		AAEERN
C#C[C@@H](N)CS(C)(=O)=O	161642498	409502754	/nfs/dbraw/zinc/50/27/54/409502754.db2.gz	UCFBFDOHJAZINH-RXMQYKEDSA-N	0	0	147.199	-1.009	10	30		AAEERN
N#CCS(=O)(=O)n1ccnc1N	575564681	410104260	/nfs/dbraw/zinc/10/42/60/410104260.db2.gz	HJBKPMDDNWLTDC-UHFFFAOYSA-N	0	0	186.196	-0.833	10	30		AAEERN
C[N+](C)(C)CC(=O)NCC(=O)[O-]	34380760	717123965	/nfs/dbraw/zinc/12/39/65/717123965.db2.gz	BBYLYZVZFQMHDF-UHFFFAOYSA-O	0	0	175.208	-1.107	10	30		AAEERN
C[N+]1(C)C[C@@H](O)[C@H](O)[C@H]1C(=O)[O-]	118895369	717150334	/nfs/dbraw/zinc/15/03/34/717150334.db2.gz	CXQIPUXIGFSCAV-SRQIZXRXSA-O	0	0	176.192	-1.749	10	30		AAEERN
C[N+](CCO)(CCO)CC(=O)[O-]	147767632	717153671	/nfs/dbraw/zinc/15/36/71/717153671.db2.gz	FZOVPWIWUKSFHG-UHFFFAOYSA-O	0	0	178.208	-1.498	10	30		AAEERN
CO[C@@H](CC=O)[C@H](O)CO	39204639	571909714	/nfs/dbraw/zinc/90/97/14/571909714.db2.gz	VNQBHMVCQRZWSL-RITPCOANSA-N	0	0	148.158	-1.056	10	30		AAEERN
CCON=C(C(N)=O)C(N)=O	238298395	573168334	/nfs/dbraw/zinc/16/83/34/573168334.db2.gz	HFVMCDKLWIAGFV-UHFFFAOYSA-N	0	0	159.145	-1.651	10	30		AAEERN
O=CNC[C@@H](C=O)CO	104708650	573205922	/nfs/dbraw/zinc/20/59/22/573205922.db2.gz	MCENEEMPYGIZLK-YFKPBYRVSA-N	0	0	131.131	-1.460	10	30		AAEERN
O=CCN1CCNC(=O)C1	105284061	573247737	/nfs/dbraw/zinc/24/77/37/573247737.db2.gz	IKLMGSWVVAZAHK-UHFFFAOYSA-N	0	0	142.158	-1.383	10	30		AAEERN
CNC(=[NH2+])N=C1[N-]C(=O)C(=O)N1	238318255	573251946	/nfs/dbraw/zinc/25/19/46/573251946.db2.gz	OIIVFRDMKGBONG-UHFFFAOYSA-N	0	0	169.144	-2.257	10	30		AAEERN
CN=C(NC#N)NCC(=O)NC	238329793	573271742	/nfs/dbraw/zinc/27/17/42/573271742.db2.gz	SHHAKDIRCIXZKB-UHFFFAOYSA-N	0	0	169.188	-1.622	10	30		AAEERN
O=C1CC(CO)[C@H](O)C(=O)[C@@H]1O	105574180	573274151	/nfs/dbraw/zinc/27/41/51/573274151.db2.gz	WQMTVIWUDHFWNR-RRKCRQDMSA-N	0	0	174.152	-2.430	10	30		AAEERN
COC(=O)C1=C(N)C(=O)C=C(N)C1=O	238329646	573273698	/nfs/dbraw/zinc/27/36/98/573273698.db2.gz	KQBHSLVSJOUFOW-UHFFFAOYSA-N	0	0	196.162	-1.633	10	30		AAEERN
Cn1cncc1C(=O)NC/C(N)=N/O	236074383	573273966	/nfs/dbraw/zinc/27/39/66/573273966.db2.gz	RJPYVGLGWTXBLQ-UHFFFAOYSA-N	0	0	197.198	-1.104	10	30		AAEERN
COC(=O)C#C[C@H](O)CO	238348618	573294930	/nfs/dbraw/zinc/29/49/30/573294930.db2.gz	BDYHYDFOIMSLQA-YFKPBYRVSA-N	0	0	144.126	-1.484	10	30		AAEERN
CO[C@@H]1C[C@H](O)[C@@H]([C@@H](O)C=O)O1	238336696	573295842	/nfs/dbraw/zinc/29/58/42/573295842.db2.gz	KVJDLIJQLNFCDV-AXMZGBSTSA-N	0	0	176.168	-1.332	10	30		AAEERN
O=CCCC(=O)N(CCO)CCO	393582552	573298809	/nfs/dbraw/zinc/29/88/09/573298809.db2.gz	KMYWQYSPDYMKKR-UHFFFAOYSA-N	0	0	189.211	-1.221	10	30		AAEERN
N#CC1(NS(N)(=O)=O)CC1	116755428	573302474	/nfs/dbraw/zinc/30/24/74/573302474.db2.gz	OTYVBICVGZOQMH-UHFFFAOYSA-N	0	0	161.186	-1.164	10	30		AAEERN
COC(C=O)(CO)CO	238338888	573302665	/nfs/dbraw/zinc/30/26/65/573302665.db2.gz	FIZGTXYTAFUQKX-UHFFFAOYSA-N	0	0	134.131	-1.445	10	30		AAEERN
Cn1ccnc1CCNC(N)N=N	82955594	573324858	/nfs/dbraw/zinc/32/48/58/573324858.db2.gz	FTFVDGNYLSEHIU-UHFFFAOYSA-N	0	0	182.231	-1.259	10	30		AAEERN
CS(=O)(=O)CCNC(N)N=N	82955391	573324276	/nfs/dbraw/zinc/32/42/76/573324276.db2.gz	IBHAAHXNPNFHID-UHFFFAOYSA-N	0	0	180.233	-2.191	10	30		AAEERN
C#CCNC(N)N=N	82955520	573324790	/nfs/dbraw/zinc/32/47/90/573324790.db2.gz	KFAWCCVAEVOGQF-UHFFFAOYSA-N	0	0	112.136	-1.393	10	30		AAEERN
C[C@H]1CC[C@H](C(N)=O)CN1C(N)N=N	82955309	573324826	/nfs/dbraw/zinc/32/48/26/573324826.db2.gz	KEQBNVRYMCAKNU-WDSKDSINSA-N	0	0	199.258	-1.239	10	30		AAEERN
N=NC(N)N[C@H]1CCCNC1=O	82955535	573324893	/nfs/dbraw/zinc/32/48/93/573324893.db2.gz	YJWYOMGYBZLIMH-BYPYZUCNSA-N	0	0	171.204	-1.957	10	30		AAEERN
N=NC(N)N1CCC(CC(N)=O)CC1	82955312	573325062	/nfs/dbraw/zinc/32/50/62/573325062.db2.gz	XIOZBEDXOOKWSI-UHFFFAOYSA-N	0	0	199.258	-1.238	10	30		AAEERN
CCNC(=O)CNC(N)N=N	82955475	573325325	/nfs/dbraw/zinc/32/53/25/573325325.db2.gz	MTBOFRGZQHUEPF-UHFFFAOYSA-N	0	0	159.193	-2.100	10	30		AAEERN
C[C@@H](O)CNC(N)N=N	82955463	573325331	/nfs/dbraw/zinc/32/53/31/573325331.db2.gz	PFDKAAZVEDOTEV-GSVOUGTGSA-N	0	0	132.167	-1.855	10	30		AAEERN
N=NC(N)NCc1cc[nH]n1	82955614	573325600	/nfs/dbraw/zinc/32/56/00/573325600.db2.gz	PMGZXKNFELUNPV-UHFFFAOYSA-N	0	0	154.177	-1.312	10	30		AAEERN
COCCNC(N)N=N	82955410	573325633	/nfs/dbraw/zinc/32/56/33/573325633.db2.gz	IEHRMPGZUYSDNZ-UHFFFAOYSA-N	0	0	132.167	-1.589	10	30		AAEERN
COCCCNC(N)N=N	82955456	573325730	/nfs/dbraw/zinc/32/57/30/573325730.db2.gz	FZCREUYIFZYTJE-UHFFFAOYSA-N	0	0	146.194	-1.199	10	30		AAEERN
N=NC(N)NC[C@H]1CCCO1	82955448	573325897	/nfs/dbraw/zinc/32/58/97/573325897.db2.gz	OCOYTXPSMBVYOC-RXMQYKEDSA-N	0	0	158.205	-1.057	10	30		AAEERN
CO[C@@H]1OC[C@H](O)[C@@H](O)[C@@]1(O)C=O	238343517	573325959	/nfs/dbraw/zinc/32/59/59/573325959.db2.gz	GOELYFBNNOYDCV-WNJXEPBRSA-N	0	0	192.167	-2.359	10	30		AAEERN
CO[C@@H]1OC[C@H](O)[C@@H](C=O)[C@@H]1O	238343349	573325975	/nfs/dbraw/zinc/32/59/75/573325975.db2.gz	BMODQZUFGRNIFR-JRTVQGFMSA-N	0	0	176.168	-1.474	10	30		AAEERN
NC(=NO)c1nccc(OCCO)n1	308553034	573326043	/nfs/dbraw/zinc/32/60/43/573326043.db2.gz	SVZDKMTVZGSOFE-UHFFFAOYSA-N	0	0	198.182	-1.058	10	30		AAEERN
CO[C@@H]1OC[C@](O)(C=O)[C@@H](O)[C@@H]1O	238343691	573326494	/nfs/dbraw/zinc/32/64/94/573326494.db2.gz	CXKMOWVXFDKPAF-VWDOSNQTSA-N	0	0	192.167	-2.359	10	30		AAEERN
N=NC(N)NC[C@@H]1CCC(=O)N1	82956019	573326851	/nfs/dbraw/zinc/32/68/51/573326851.db2.gz	YDRNZFXSSKCKGQ-BYPYZUCNSA-N	0	0	171.204	-1.957	10	30		AAEERN
C#CCCNC(N)N=N	82955984	573327105	/nfs/dbraw/zinc/32/71/05/573327105.db2.gz	JWDZILOKSRNRPG-UHFFFAOYSA-N	0	0	126.163	-1.212	10	30		AAEERN
CN1CCN(C(N)N=N)CC1=O	82956052	573328951	/nfs/dbraw/zinc/32/89/51/573328951.db2.gz	AITNKVYKCXZLSI-UHFFFAOYSA-N	0	0	171.204	-2.051	10	30		AAEERN
CN1C[C@H](NC(N)N=N)CCC1=O	82956050	573329575	/nfs/dbraw/zinc/32/95/75/573329575.db2.gz	UXVYJWVWLPODNM-RXMQYKEDSA-N	0	0	185.231	-1.615	10	30		AAEERN
CC[C@](C)(CO)NC(N)N=N	82956038	573329738	/nfs/dbraw/zinc/32/97/38/573329738.db2.gz	PIZIMOLXPASBJR-ZCFIWIBFSA-N	0	0	160.221	-1.075	10	30		AAEERN
CN1C[C@@H](NC(N)N=N)CCC1=O	82956051	573329984	/nfs/dbraw/zinc/32/99/84/573329984.db2.gz	UXVYJWVWLPODNM-YFKPBYRVSA-N	0	0	185.231	-1.615	10	30		AAEERN
Cn1nnc(C[C@@H](C#N)CO)n1	236161312	573331349	/nfs/dbraw/zinc/33/13/49/573331349.db2.gz	IQEKMTLMENHZEO-YFKPBYRVSA-N	0	0	167.172	-1.115	10	30		AAEERN
CO[C@@H]1[C@H](O)CO[C@@H]1[C@@H](O)C=O	238360123	573331909	/nfs/dbraw/zinc/33/19/09/573331909.db2.gz	YUJDNPAUYKXXSG-BDVNFPICSA-N	0	0	176.168	-1.679	10	30		AAEERN
N/C(CC[NH+]1C[C@@H](O)[C@H](O)C1)=N\O	236175088	573338228	/nfs/dbraw/zinc/33/82/28/573338228.db2.gz	QFCCANVELKBZDQ-PHDIDXHHSA-N	0	0	189.215	-1.840	10	30		AAEERN
CS(=O)(=O)OC[C@H](O)CO	117636123	573357308	/nfs/dbraw/zinc/35/73/08/573357308.db2.gz	KHKXPBTUCRNATA-SCSAIBSYSA-N	0	0	170.186	-1.684	10	30		AAEERN
NC(=O)NCCNC/C(N)=N/O	132957689	573357349	/nfs/dbraw/zinc/35/73/49/573357349.db2.gz	MFEOZPSOIJYUPJ-UHFFFAOYSA-N	0	0	175.192	-2.009	10	30		AAEERN
CON=CC(=O)N[C@H](C)C(=O)NO	308364291	573357715	/nfs/dbraw/zinc/35/77/15/573357715.db2.gz	NKBWZPZIYHKBFT-SCSAIBSYSA-N	0	0	189.171	-1.371	10	30		AAEERN
N#CCNC(=O)CON	86335530	573370937	/nfs/dbraw/zinc/37/09/37/573370937.db2.gz	ZLYUKJOMYWZIGI-UHFFFAOYSA-N	0	0	129.119	-1.484	10	30		AAEERN
N#CC(=O)N[C@@H]1CCS(=O)(=O)C1	258640981	573378824	/nfs/dbraw/zinc/37/88/24/573378824.db2.gz	FCTDBKFPFOBZFW-RXMQYKEDSA-N	0	0	188.208	-1.187	10	30		AAEERN
CO[C@H](C)C(=O)N[C@@H](C#N)C(N)=O	308371204	573380029	/nfs/dbraw/zinc/38/00/29/573380029.db2.gz	QHIRODGAKMXGLS-UHNVWZDZSA-N	0	0	185.183	-1.485	10	30		AAEERN
N#C[C@H]1CS(=O)(=O)C[C@H]1N	258495218	573388532	/nfs/dbraw/zinc/38/85/32/573388532.db2.gz	KMOGEMSXNLBRPF-CRCLSJGQSA-N	0	0	160.198	-1.118	10	30		AAEERN
NC(=O)[C@H]1COCCN1CCC=O	129840716	573397116	/nfs/dbraw/zinc/39/71/16/573397116.db2.gz	BWMAISVUQPNPFY-SSDOTTSWSA-N	0	0	186.211	-1.239	10	30		AAEERN
C=CCOCCNC1=NC(=O)C(=O)N1	308572182	573398443	/nfs/dbraw/zinc/39/84/43/573398443.db2.gz	FNWMBNDEXDBSDK-UHFFFAOYSA-N	0	0	197.194	-1.209	10	30		AAEERN
NC(=NO)c1cncnc1OCCO	308573240	573399378	/nfs/dbraw/zinc/39/93/78/573399378.db2.gz	GELRSBKQAZMTEI-UHFFFAOYSA-N	0	0	198.182	-1.058	10	30		AAEERN
O=CCN1C(=O)CCOCC1=O	211729826	573399597	/nfs/dbraw/zinc/39/95/97/573399597.db2.gz	CSEXZVFEYVYXBD-UHFFFAOYSA-N	0	0	171.152	-1.039	10	30		AAEERN
C[C@@H](CC#N)NC(=O)[C@H](N)CC(N)=O	50392213	573399880	/nfs/dbraw/zinc/39/98/80/573399880.db2.gz	QYYCCTCFPGTYRG-NTSWFWBYSA-N	0	0	198.226	-1.393	10	30		AAEERN
C[C@@H](CC#N)NC(=O)[C@@H](N)CC(N)=O	50392217	573399973	/nfs/dbraw/zinc/39/99/73/573399973.db2.gz	QYYCCTCFPGTYRG-WDSKDSINSA-N	0	0	198.226	-1.393	10	30		AAEERN
O=C[C@@H](O)[C@@H](O)CCO	118674690	573412547	/nfs/dbraw/zinc/41/25/47/573412547.db2.gz	ZGOWPCHSOHJRIL-CRCLSJGQSA-N	0	0	134.131	-1.711	10	30		AAEERN
O=C1CNC(=O)N1CC#CCO	118836838	573427293	/nfs/dbraw/zinc/42/72/93/573427293.db2.gz	LMRDVKXJTLPITB-UHFFFAOYSA-N	0	0	168.152	-1.466	10	30		AAEERN
C#CCN(C)C(=O)[C@@H]([NH3+])CC(=O)[O-]	130021593	573427333	/nfs/dbraw/zinc/42/73/33/573427333.db2.gz	HKFKJJBAVBHDIF-LURJTMIESA-N	0	0	184.195	-1.120	10	30		AAEERN
CO[C@H]1[C@H](O)CO[C@@H]1[C@@H](O)C=O	238392158	573430997	/nfs/dbraw/zinc/43/09/97/573430997.db2.gz	YUJDNPAUYKXXSG-BNHYGAARSA-N	0	0	176.168	-1.679	10	30		AAEERN
CO[C@H]([C@@H](C)O)[C@@H](O)C=O	238409437	573469586	/nfs/dbraw/zinc/46/95/86/573469586.db2.gz	AHWFNIPVIMEQPF-NGJCXOISSA-N	0	0	148.158	-1.058	10	30		AAEERN
[NH3+]CC#CC(=O)NN1CCOCC1	717443814	573470438	/nfs/dbraw/zinc/47/04/38/573470438.db2.gz	MJAPNWPNPCWXCP-UHFFFAOYSA-N	0	0	183.211	-1.688	10	30		AAEERN
C#CCON[C@H](C)C(=O)NC(=O)NC	308584693	573470439	/nfs/dbraw/zinc/47/04/39/573470439.db2.gz	RFPMZHCNAXSOKF-ZCFIWIBFSA-N	0	0	199.210	-1.015	10	30		AAEERN
C#CCON[C@@H](C)C(=O)NC(=O)NC	308584692	573470533	/nfs/dbraw/zinc/47/05/33/573470533.db2.gz	RFPMZHCNAXSOKF-LURJTMIESA-N	0	0	199.210	-1.015	10	30		AAEERN
C[C@H](CO)CNC(N)N=N	83387508	573470851	/nfs/dbraw/zinc/47/08/51/573470851.db2.gz	CYODFGIAWYAPAF-BYPYZUCNSA-N	0	0	146.194	-1.607	10	30		AAEERN
O=CCNC(=O)CCO	258044932	573474279	/nfs/dbraw/zinc/47/42/79/573474279.db2.gz	UBUUBRWHXLTAAH-UHFFFAOYSA-N	0	0	131.131	-1.316	10	30		AAEERN
C[C@]1(O)C(=O)CCC(=O)C1=O	238411918	573474875	/nfs/dbraw/zinc/47/48/75/573474875.db2.gz	IPSJJRDZGKYFRA-BQBZGAKWSA-N	0	0	156.137	-1.194	10	30		AAEERN
C[C@]1(O)C(=O)CCC(=O)C1=O	238412495	573475698	/nfs/dbraw/zinc/47/56/98/573475698.db2.gz	IPSJJRDZGKYFRA-RQJHMYQMSA-N	0	0	156.137	-1.194	10	30		AAEERN
O[C@H]1C#CC=CC#C[C@@H](O)[C@H](O)[C@H]1O	308593614	573490923	/nfs/dbraw/zinc/49/09/23/573490923.db2.gz	QLAQKXAAMLNSHP-JXUBOQSCSA-N	0	0	194.186	-1.993	10	30		AAEERN
O[C@H]1C#CC=CC#C[C@@H](O)[C@H](O)[C@@H]1O	308593613	573491103	/nfs/dbraw/zinc/49/11/03/573491103.db2.gz	QLAQKXAAMLNSHP-FIRGSJFUSA-N	0	0	194.186	-1.993	10	30		AAEERN
O=C1NC(=NCC#CCO)NC1=O	717468161	573536976	/nfs/dbraw/zinc/53/69/76/573536976.db2.gz	RWDRTPPKCAYPHU-UHFFFAOYSA-N	0	0	181.151	-2.416	10	30		AAEERN
O=C([O-])C#CCNC(=O)CC1C[NH2+]C1	717471887	573537083	/nfs/dbraw/zinc/53/70/83/573537083.db2.gz	JISHIFISKPYFLK-UHFFFAOYSA-N	0	0	196.206	-1.200	10	30		AAEERN
O=C([O-])C#CCNC(=O)[C@@H]1CC[NH2+]C1	717471556	573537335	/nfs/dbraw/zinc/53/73/35/573537335.db2.gz	FOEWYUBIJAOKFA-SSDOTTSWSA-N	0	0	196.206	-1.200	10	30		AAEERN
C[C@H]1C(C(N)=O)=C(N)NC(=O)[C@@H]1C#N	238431243	573537734	/nfs/dbraw/zinc/53/77/34/573537734.db2.gz	PUNXLRVJDOXDIF-UOWFLXDJSA-N	0	0	194.194	-1.029	10	30		AAEERN
[NH3+]CC#CC(=O)N[C@H](CO)C(=O)[O-]	717471229	573537884	/nfs/dbraw/zinc/53/78/84/573537884.db2.gz	ALGZBCQMDPSVKQ-RXMQYKEDSA-N	0	0	186.167	-2.490	10	30		AAEERN
NC(=O)N1CCO[C@@H](/C(N)=N/O)C1	86656708	573546568	/nfs/dbraw/zinc/54/65/68/573546568.db2.gz	NORJHNDZLIVBMU-SCSAIBSYSA-N	0	0	188.187	-1.488	10	30		AAEERN
CC(=O)N1CCO[C@@H](/C(N)=N/O)C1	86656680	573546614	/nfs/dbraw/zinc/54/66/14/573546614.db2.gz	DTAXEHAWZMELFH-ZCFIWIBFSA-N	0	0	187.199	-1.020	10	30		AAEERN
C=C[C@H](O)[C@]12NC(=O)[C@@H](C)[C@@H]1OC2=O	238437984	573550234	/nfs/dbraw/zinc/55/02/34/573550234.db2.gz	SWIGNJVYZCQLAW-JXBXBTJBSA-N	0	0	197.190	-1.037	10	30		AAEERN
[NH3+]CC#CC(=O)NC[C@@H](O)C(=O)[O-]	717477815	573549952	/nfs/dbraw/zinc/54/99/52/573549952.db2.gz	CGGOBCXXQOGEMS-RXMQYKEDSA-N	0	0	186.167	-2.490	10	30		AAEERN
N#Cc1ncn(CC(=O)NO)n1	306503851	573555066	/nfs/dbraw/zinc/55/50/66/573555066.db2.gz	IGXMWXCBHWQJKK-UHFFFAOYSA-N	0	0	167.128	-1.345	10	30		AAEERN
CNC(=O)/C(C#N)=N/N	211926430	573573892	/nfs/dbraw/zinc/57/38/92/573573892.db2.gz	JWENBCUBJJPKGC-FPYGCLRLSA-N	0	0	126.119	-1.429	10	30		AAEERN
C[C@H](O)C(C=O)(CO)CO	144324707	573577243	/nfs/dbraw/zinc/57/72/43/573577243.db2.gz	BFLQFEWZGKLNGX-YFKPBYRVSA-N	0	0	148.158	-1.463	10	30		AAEERN
[NH3+]CC#CC(=O)N[C@H](C(=O)[O-])C1CC1	717498388	573577355	/nfs/dbraw/zinc/57/73/55/573577355.db2.gz	ROQGBJGCBUIOBD-QMMMGPOBSA-N	0	0	196.206	-1.072	10	30		AAEERN
C[C@](O)(C=O)[C@H](O)[C@@H](O)CO	238441675	573586220	/nfs/dbraw/zinc/58/62/20/573586220.db2.gz	OSBKZZCHLHZCDB-JKUQZMGJSA-N	0	0	164.157	-2.350	10	30		AAEERN
O=CCN1C(=O)NC2(COC2)C1=O	82393478	573586270	/nfs/dbraw/zinc/58/62/70/573586270.db2.gz	UYAOLTUUJBSGOE-UHFFFAOYSA-N	0	0	184.151	-1.494	10	30		AAEERN
COC(=O)[C@@H]1CN(C)C[C@@H](C#N)N1	259616109	573594512	/nfs/dbraw/zinc/59/45/12/573594512.db2.gz	FJDWKTBIPFBNFM-RQJHMYQMSA-N	0	0	183.211	-1.045	10	30		AAEERN
O[C@H]1C=C[C@H](O)[C@]2(C#C[C@@H]3CO3)O[C@H]12	147325110	573602386	/nfs/dbraw/zinc/60/23/86/573602386.db2.gz	UIUICYCXZXXMKB-KBDSZGMXSA-N	0	0	194.186	-1.182	10	30		AAEERN
C[C@](O)(CO)[C@@H](O)C=O	238448489	573607124	/nfs/dbraw/zinc/60/71/24/573607124.db2.gz	HTPZSALIZDTBIL-WHFBIAKZSA-N	0	0	134.131	-1.711	10	30		AAEERN
C=C[C@@H](CO)[NH2+]C[C@](C)(O)C(=O)[O-]	717514631	573632786	/nfs/dbraw/zinc/63/27/86/573632786.db2.gz	CCPASEYKLAGHOJ-XPUUQOCRSA-N	0	0	189.211	-1.042	10	30		AAEERN
N#Cc1c([C@@H]2C[C@@H](O)C[NH2+]2)[n-][nH]c1=O	259542414	573655977	/nfs/dbraw/zinc/65/59/77/573655977.db2.gz	CRXZONVBKCYSIA-XINAWCOVSA-N	0	0	194.194	-1.030	10	30		AAEERN
N#Cc1c([C@H]2C[C@@H](O)C[NH2+]2)[n-][nH]c1=O	259542406	573656298	/nfs/dbraw/zinc/65/62/98/573656298.db2.gz	CRXZONVBKCYSIA-INEUFUBQSA-N	0	0	194.194	-1.030	10	30		AAEERN
N#Cc1c([C@@H]2C[C@H](O)C[NH2+]2)[n-][nH]c1=O	259542409	573656639	/nfs/dbraw/zinc/65/66/39/573656639.db2.gz	CRXZONVBKCYSIA-NJGYIYPDSA-N	0	0	194.194	-1.030	10	30		AAEERN
COC(=O)C(=O)NCC=O	258079707	573679933	/nfs/dbraw/zinc/67/99/33/573679933.db2.gz	WLVHRSUTIFBWJE-UHFFFAOYSA-N	0	0	145.114	-1.526	10	30		AAEERN
C[C@H]1C(=O)N[C@@H](C=O)C(=O)N1C	238470843	573686239	/nfs/dbraw/zinc/68/62/39/573686239.db2.gz	HGSMTZWMJAXTBV-WHFBIAKZSA-N	0	0	170.168	-1.469	10	30		AAEERN
C[C@H](C#N)S(=O)(=O)NCCO	83919890	573706589	/nfs/dbraw/zinc/70/65/89/573706589.db2.gz	ZBEJDSUPDVKIRO-RXMQYKEDSA-N	0	0	178.213	-1.190	10	30		AAEERN
CC(=O)N[C@@H](CS)C(=O)ON	144736270	573732355	/nfs/dbraw/zinc/73/23/55/573732355.db2.gz	HOVYUGAUUZMADA-BYPYZUCNSA-N	0	0	178.213	-1.162	10	30		AAEERN
CC(=O)NC1=C[C@@H]([C@H](O)C=O)OC1=O	238075023	573739410	/nfs/dbraw/zinc/73/94/10/573739410.db2.gz	ABTTZHWGLLMVPB-RQJHMYQMSA-N	0	0	199.162	-1.508	10	30		AAEERN
N#CCN1CC[NH2+]C[C@@H]1C(=O)[O-]	84024139	573748227	/nfs/dbraw/zinc/74/82/27/573748227.db2.gz	AZGHVTHNVIAQPD-ZCFIWIBFSA-N	0	0	169.184	-1.132	10	30		AAEERN
CC(=O)[C@H](O)[C@H](O)[C@@H](O)C=O	238066535	573751012	/nfs/dbraw/zinc/75/10/12/573751012.db2.gz	MKKWPESNDMZCAX-HCWXCVPCSA-N	0	0	162.141	-2.143	10	30		AAEERN
N#CCNC(=O)NCCCNC=O	217264347	573751060	/nfs/dbraw/zinc/75/10/60/573751060.db2.gz	UOTMJSLWJASHQJ-UHFFFAOYSA-N	0	0	184.199	-1.055	10	30		AAEERN
CC(=O)[C@H](O)[C@H](O)CC=O	238066427	573751128	/nfs/dbraw/zinc/75/11/28/573751128.db2.gz	PBASCAWCKOMBLD-RITPCOANSA-N	0	0	146.142	-1.114	10	30		AAEERN
CCN=NC1=NS(=O)(=O)CCN1	238081509	573754873	/nfs/dbraw/zinc/75/48/73/573754873.db2.gz	DCTOLJGYPNYRIX-FARCUNLSSA-N	0	0	190.228	-1.129	10	30		AAEERN
CC(=O)NCC#CC[C@@H]([NH3+])C(=O)[O-]	238081302	573755185	/nfs/dbraw/zinc/75/51/85/573755185.db2.gz	WCRHYCXEHWXFOJ-SSDOTTSWSA-N	0	0	184.195	-1.072	10	30		AAEERN
C=CCS(=O)(=O)C[C@@H](O)CO	238708717	573756445	/nfs/dbraw/zinc/75/64/45/573756445.db2.gz	PWNWLPHCNBUFLU-LURJTMIESA-N	0	0	180.225	-1.060	10	30		AAEERN
CN1C[C@@H](N/C(N)=N/O)CCC1=O	84095384	573768106	/nfs/dbraw/zinc/76/81/06/573768106.db2.gz	LDXLUEHKFBGOLS-YFKPBYRVSA-N	0	0	186.215	-1.099	10	30		AAEERN
O=C(NO)[C@H](O)[C@H](O)[C@H](O)CO	17064094	573768380	/nfs/dbraw/zinc/76/83/80/573768380.db2.gz	AGVYHANDLPZRFS-BXXZVTAOSA-N	0	0	181.144	-3.433	10	30	in-vitro	AAEERN
N#CCNC(=O)[C@@H](N)CC(N)=O	40860067	573769297	/nfs/dbraw/zinc/76/92/97/573769297.db2.gz	XIVVOIOANVSPLE-BYPYZUCNSA-N	0	0	170.172	-2.171	10	30		AAEERN
O=C(NO)[C@H](O)[C@@H](O)[C@@H](O)CO	17064100	573769455	/nfs/dbraw/zinc/76/94/55/573769455.db2.gz	AGVYHANDLPZRFS-YVZJFKFKSA-N	0	0	181.144	-3.433	10	30		AAEERN
N#CCNC(=O)[C@H](N)CC(N)=O	40860065	573769950	/nfs/dbraw/zinc/76/99/50/573769950.db2.gz	XIVVOIOANVSPLE-SCSAIBSYSA-N	0	0	170.172	-2.171	10	30		AAEERN
OC[C@@H]1O/C(=N\O)[C@H](O)[C@H]1O	306703565	573773823	/nfs/dbraw/zinc/77/38/23/573773823.db2.gz	AVHYWFZJLLOYOD-XXXIWBGBSA-N	0	0	163.129	-2.113	10	30	in-vitro	AAEERN
CN1C(=O)C[C@@H](NCC#N)C1=O	84110782	573774984	/nfs/dbraw/zinc/77/49/84/573774984.db2.gz	LJOJWCYSUASZTJ-RXMQYKEDSA-N	0	0	167.168	-1.143	10	30		AAEERN
Cn1c(=O)[nH]c(N)c([N+](=O)[O-])c1=O	100169598	573795394	/nfs/dbraw/zinc/79/53/94/573795394.db2.gz	SXGIFSZUMKXOOD-UWTATZPHSA-N	0	0	186.127	-1.419	10	30		AAEERN
C=C1[NH+]=C(N)NN(C(N)=[NH2+])C1C(C)=O	238120148	573795398	/nfs/dbraw/zinc/79/53/98/573795398.db2.gz	UMZPGHQHWLAUNF-UHFFFAOYSA-N	0	0	196.214	-1.165	10	30		AAEERN
C#CC(=O)N(CCOC)CC(N)=O	308441429	573795589	/nfs/dbraw/zinc/79/55/89/573795589.db2.gz	YZHALBRRFLQAOZ-UHFFFAOYSA-N	0	0	184.195	-1.420	10	30		AAEERN
[NH3+]CC#CC(=O)N1CC(C(=O)[O-])C1	717557021	573795861	/nfs/dbraw/zinc/79/58/61/573795861.db2.gz	RODSOAJONJCCHZ-UHFFFAOYSA-N	0	0	182.179	-1.509	10	30		AAEERN
N#CCSc1nncc(=O)n1N	108521141	573795927	/nfs/dbraw/zinc/79/59/27/573795927.db2.gz	BBNQWXXEEROLQM-UHFFFAOYSA-N	0	0	183.196	-1.032	10	30		AAEERN
N=NC(N)NC[C@@H]1CCC[C@@H]1O	84239234	573804465	/nfs/dbraw/zinc/80/44/65/573804465.db2.gz	KQWDKLWNPDENHM-WDSKDSINSA-N	0	0	172.232	-1.075	10	30		AAEERN
OC[C@H]1O/C(=N/O)[C@H](O)[C@@H](O)[C@@H]1O	100467165	573804315	/nfs/dbraw/zinc/80/43/15/573804315.db2.gz	PJCCUACQELNHMX-RJSCACJDSA-N	0	0	193.155	-2.752	10	30		AAEERN
O=CCNC(=O)NCCCO	258429281	573806886	/nfs/dbraw/zinc/80/68/86/573806886.db2.gz	JMIIJQSWMRAWKN-UHFFFAOYSA-N	0	0	160.173	-1.133	10	30		AAEERN
O=C1CC[C@@H](O)C1=O	100516440	573806981	/nfs/dbraw/zinc/80/69/81/573806981.db2.gz	HLOLRONOOCGTRG-NQXXGFSBSA-N	0	0	114.100	-1.153	10	30		AAEERN
COC1=C(CO)C(=O)C=C(CO)C1=O	100525819	573807239	/nfs/dbraw/zinc/80/72/39/573807239.db2.gz	XQRAJSRDKHRDGZ-UHFFFAOYSA-N	0	0	198.174	-1.050	10	30		AAEERN
C=C[C@H]1CO[C@H]2NC(=O)[C@@H]1NC2=O	238122467	573808304	/nfs/dbraw/zinc/80/83/04/573808304.db2.gz	CYLRANFSOLYXRA-CPDSJTNBSA-N	0	0	182.179	-1.241	10	30		AAEERN
C=C[C@H](CO)N=C1NC(=O)C(=O)N1	717558006	573807593	/nfs/dbraw/zinc/80/75/93/573807593.db2.gz	ZMRDIWVSGGYDNK-SCSAIBSYSA-N	0	0	183.167	-1.865	10	30		AAEERN
[NH3+]CC#CC(=O)NC12CC[NH+](CC1)C2	717557917	573807680	/nfs/dbraw/zinc/80/76/80/573807680.db2.gz	YAJVQJYSHWBTBN-UHFFFAOYSA-N	0	0	193.250	-1.087	10	30		AAEERN
CC(=O)O/N=C/c1cc(=O)[nH]c(=O)[nH]1	238129851	573823574	/nfs/dbraw/zinc/82/35/74/573823574.db2.gz	TXMUXWLBBYKRRK-FPYGCLRLSA-N	0	0	197.150	-1.040	10	30		AAEERN
CN1C(=O)/C(=N/C(N)=O)N(C)C1=O	238525367	573823586	/nfs/dbraw/zinc/82/35/86/573823586.db2.gz	XAQKSHJDDNXNPD-BAQGIRSFSA-N	0	0	184.155	-1.013	10	30		AAEERN
CC(=O)N[C@H](CS)C(=O)ON	238140071	573823818	/nfs/dbraw/zinc/82/38/18/573823818.db2.gz	HOVYUGAUUZMADA-SCSAIBSYSA-N	0	0	178.213	-1.162	10	30		AAEERN
CC(=O)[C@@H](O)[C@@H](O)CC=O	238155949	573837466	/nfs/dbraw/zinc/83/74/66/573837466.db2.gz	PBASCAWCKOMBLD-NTSWFWBYSA-N	0	0	146.142	-1.114	10	30		AAEERN
CC1(C)OC1(C(N)=O)C(N)=O	238169600	573861741	/nfs/dbraw/zinc/86/17/41/573861741.db2.gz	INNMUDKGADDPNR-UHFFFAOYSA-N	0	0	158.157	-1.495	10	30		AAEERN
N#CCOC[C@@]1(O)N=C(N)CO1	238547619	573862087	/nfs/dbraw/zinc/86/20/87/573862087.db2.gz	KDQSLVJFESDAHO-LURJTMIESA-N	0	0	171.156	-1.440	10	30		AAEERN
N#CCCNC(=O)CN1C[C@@H](O)CO1	308458216	573862127	/nfs/dbraw/zinc/86/21/27/573862127.db2.gz	FKXXSXCPEGMTQE-SSDOTTSWSA-N	0	0	199.210	-1.376	10	30		AAEERN
N#CCN1C(=O)CC[C@H](N)C1=O	84386416	573865986	/nfs/dbraw/zinc/86/59/86/573865986.db2.gz	IXHVHBFTZWEUMZ-YFKPBYRVSA-N	0	0	167.168	-1.014	10	30		AAEERN
[NH3+]C[C@@H](O)c1nnc(C#CC(=O)[O-])o1	238552353	573875784	/nfs/dbraw/zinc/87/57/84/573875784.db2.gz	BWJIXOVYMSLHOQ-SCSAIBSYSA-N	0	0	197.150	-1.502	10	30		AAEERN
N/C(=N\O)N[C@@H]1CCC(=O)NC1=O	84406192	573875990	/nfs/dbraw/zinc/87/59/90/573875990.db2.gz	YCTAEZZSFUVBBG-GSVOUGTGSA-N	0	0	186.171	-1.915	10	30		AAEERN
N/N=C/[C@H](O)[C@H](O)[C@@H](O)CO	238551872	573876102	/nfs/dbraw/zinc/87/61/02/573876102.db2.gz	DDYSEMXAEFWYGX-NDGHRQABSA-N	0	0	164.161	-2.994	10	30		AAEERN
O=C[C@@](O)(CO)[C@@H](O)CO	224722279	573878520	/nfs/dbraw/zinc/87/85/20/573878520.db2.gz	XUSNIIKGKKSRDZ-CRCLSJGQSA-N	0	0	150.130	-2.738	10	30		AAEERN
O=C[C@@](O)(CO)[C@H](O)CO	224722324	573878551	/nfs/dbraw/zinc/87/85/51/573878551.db2.gz	XUSNIIKGKKSRDZ-RFZPGFLSSA-N	0	0	150.130	-2.738	10	30		AAEERN
CNC(=O)NC/C(N)=N/O	125372931	573884399	/nfs/dbraw/zinc/88/43/99/573884399.db2.gz	IKGUAKUMJPQCNO-UHFFFAOYSA-N	0	0	146.150	-1.338	10	30		AAEERN
C#CC[C@H](O)[C@@H](O)CO	80494581	573898746	/nfs/dbraw/zinc/89/87/46/573898746.db2.gz	VOUGUJGKACFJSQ-WDSKDSINSA-N	0	0	130.143	-1.276	10	30		AAEERN
N#C[C@H](N)CC(=O)NC=O	259583954	573898884	/nfs/dbraw/zinc/89/88/84/573898884.db2.gz	FZAFZWMFICQOPI-SCSAIBSYSA-N	0	0	141.130	-1.500	10	30		AAEERN
CO[C@H](C=O)C[C@H](O)[C@@H](O)CO	238384454	573914160	/nfs/dbraw/zinc/91/41/60/573914160.db2.gz	GTRGGXHPHGVUDC-ACZMJKKPSA-N	0	0	178.184	-1.696	10	30		AAEERN
CNS(=O)(=O)NCC=O	257897476	573914252	/nfs/dbraw/zinc/91/42/52/573914252.db2.gz	HLOVJSNKZZTUBN-UHFFFAOYSA-N	0	0	152.175	-1.761	10	30		AAEERN
CS(=O)(=O)CC[C@H](O)C=O	84991207	573940989	/nfs/dbraw/zinc/94/09/89/573940989.db2.gz	CCXQJPCHYONTSN-YFKPBYRVSA-N	0	0	166.198	-1.019	10	30		AAEERN
C#C[C@H](O)O[C@@H](O)C#C	223590787	573941047	/nfs/dbraw/zinc/94/10/47/573941047.db2.gz	YDBDMLRVJWIJOF-PHDIDXHHSA-N	0	0	126.111	-1.094	10	30		AAEERN
CS(=O)(=O)CC[C@@H](O)C=O	84991209	573941137	/nfs/dbraw/zinc/94/11/37/573941137.db2.gz	CCXQJPCHYONTSN-RXMQYKEDSA-N	0	0	166.198	-1.019	10	30		AAEERN
C#C[C@@H](O)O[C@@H](O)C#C	223590734	573946324	/nfs/dbraw/zinc/94/63/24/573946324.db2.gz	YDBDMLRVJWIJOF-OLQVQODUSA-N	0	0	126.111	-1.094	10	30		AAEERN
C#CC[C@H](NC(=O)C[NH2+]C)C(=O)[O-]	127659460	573946656	/nfs/dbraw/zinc/94/66/56/573946656.db2.gz	DJVXVBPGPAOXKR-LURJTMIESA-N	0	0	184.195	-1.202	10	30		AAEERN
CC(C)NC(=[NH2+])N=C1[N-]C(=O)C(=O)N1	238203973	573946696	/nfs/dbraw/zinc/94/66/96/573946696.db2.gz	VANAPEGGRSEFBV-UHFFFAOYSA-N	0	0	197.198	-1.479	10	30		AAEERN
N#CC1(NCCO)COC1	87597622	573966039	/nfs/dbraw/zinc/96/60/39/573966039.db2.gz	NXTRZOXSFSKOFJ-UHFFFAOYSA-N	0	0	142.158	-1.139	10	30		AAEERN
N#CCNC(=O)[C@@H]1CNC(=O)C1	111325178	574007649	/nfs/dbraw/zinc/00/76/49/574007649.db2.gz	FFBFZJINCVSKPN-YFKPBYRVSA-N	0	0	167.168	-1.238	10	30		AAEERN
N#CC1(C(=O)NCC(N)=O)CC1	87671551	574007963	/nfs/dbraw/zinc/00/79/63/574007963.db2.gz	QDQZBWGZSXCFNL-UHFFFAOYSA-N	0	0	167.168	-1.108	10	30		AAEERN
NC(=O)C1(/C(N)=N/O)CC1	87679086	574008396	/nfs/dbraw/zinc/00/83/96/574008396.db2.gz	GOKDEYRPCNVSQN-UHFFFAOYSA-N	0	0	143.146	-1.002	10	30		AAEERN
C[C@H](C#N)NC[C@H](O)CO	85248415	574018438	/nfs/dbraw/zinc/01/84/38/574018438.db2.gz	UOEUIXKXTYCBPV-RITPCOANSA-N	0	0	144.174	-1.159	10	30		AAEERN
C[C@](O)(CO)CNCC#N	85253673	574018717	/nfs/dbraw/zinc/01/87/17/574018717.db2.gz	FCRWZDJQBUPGJE-ZCFIWIBFSA-N	0	0	144.174	-1.157	10	30		AAEERN
O=CC[C@H](O)C[C@H](O)CO	111441001	574020622	/nfs/dbraw/zinc/02/06/22/574020622.db2.gz	HNPRLDIJKHZNSL-WDSKDSINSA-N	0	0	148.158	-1.320	10	30		AAEERN
OC[C@H]1O[C@H](O)[C@@H](S)[C@@H](O)[C@@H]1O	143810675	574032835	/nfs/dbraw/zinc/03/28/35/574032835.db2.gz	PUWSGNUNXQAYLM-PQMKYFCFSA-N	0	0	196.224	-2.284	10	30		AAEERN
O=C[C@@](O)(Cl)[C@H](O)[C@H](O)CO	112968377	574044691	/nfs/dbraw/zinc/04/46/91/574044691.db2.gz	NSODYQVYACVLRV-WDCZJNDASA-N	0	0	184.575	-2.173	10	30		AAEERN
CC(=O)[C@@H](O)C#C[C@H](O)C(C)=O	104394170	518207428	/nfs/dbraw/zinc/20/74/28/518207428.db2.gz	HNSIKEOTDHOQJK-YUMQZZPRSA-N	0	0	170.164	-1.110	10	30		AAEERN
CC(=O)[C@H](O)C#C[C@@H](O)C(C)=O	104394172	518219871	/nfs/dbraw/zinc/21/98/71/518219871.db2.gz	HNSIKEOTDHOQJK-HTQZYQBOSA-N	0	0	170.164	-1.110	10	30		AAEERN
CC(=O)[C@@H](O)C#C[C@@H](O)C(C)=O	104394166	518220356	/nfs/dbraw/zinc/22/03/56/518220356.db2.gz	HNSIKEOTDHOQJK-OCAPTIKFSA-N	0	0	170.164	-1.110	10	30		AAEERN
C#CC1(O)CN(C(=O)CNC(N)=O)C1	890519611	629654502	/nfs/dbraw/zinc/65/45/02/629654502.db2.gz	PWOTXWRDAVTNNU-UHFFFAOYSA-N	0	0	197.194	-2.139	10	30		AAEERN
C#CC(=O)N1CC(O)(COC)C1	306646056	629666297	/nfs/dbraw/zinc/66/62/97/629666297.db2.gz	APWQFQMFBRDMAE-UHFFFAOYSA-N	0	0	169.180	-1.161	10	30		AAEERN
CC#CC(=O)N1C[C@@H](O)C[C@@H](O)C1	307051448	629741391	/nfs/dbraw/zinc/74/13/91/629741391.db2.gz	ITDBYMNJHBVQNI-OCAPTIKFSA-N	0	0	183.207	-1.036	10	30		AAEERN
C#CCN(CC#N)C(=O)CO	307695437	629805648	/nfs/dbraw/zinc/80/56/48/629805648.db2.gz	BVABOYUJBBNUFO-UHFFFAOYSA-N	0	0	152.153	-1.036	10	30		AAEERN
C[C@H](O)[C@H](O)[C@H](O)[C@H](N)C=O	94992762	629917091	/nfs/dbraw/zinc/91/70/91/629917091.db2.gz	NTBYIQWZAVDRHA-BGPJRJDNSA-N	0	0	163.173	-2.385	10	30		AAEERN
CN(CC#N)C[C@@H](O)CO	169032817	629981147	/nfs/dbraw/zinc/98/11/47/629981147.db2.gz	OUZIYXZVHWHNAW-ZCFIWIBFSA-N	0	0	144.174	-1.205	10	30		AAEERN
C#CCNC(=O)NC[C@H](O)COC	308505633	630013499	/nfs/dbraw/zinc/01/34/99/630013499.db2.gz	ZAQRMKZSJKBJLN-ZETCQYMHSA-N	0	0	186.211	-1.074	10	30		AAEERN
NC(=O)CNNC1=CC(=O)CN1	306579800	630123913	/nfs/dbraw/zinc/12/39/13/630123913.db2.gz	XUEOTXBEVRIOEM-UHFFFAOYSA-N	0	0	170.172	-1.580	10	30		AAEERN
NC(=O)CONc1cc(O)c[nH]1	307053315	630145395	/nfs/dbraw/zinc/14/53/95/630145395.db2.gz	KMSDONBVRGOBAU-UHFFFAOYSA-N	0	0	171.156	-1.153	10	30		AAEERN
NC(=O)CNN=C1COCCOC1	307301675	630160991	/nfs/dbraw/zinc/16/09/91/630160991.db2.gz	XXWFSEBBNCBXOY-UHFFFAOYSA-N	0	0	187.199	-1.536	10	30		AAEERN
C#CCOC(=O)[C@H]1CNC(=O)N1	307402850	630249300	/nfs/dbraw/zinc/24/93/00/630249300.db2.gz	IOKXYLSHHLHUIO-RXMQYKEDSA-N	0	0	168.152	-1.156	10	30		AAEERN
CON=CC(=O)NC1=NCC(=O)N1C	898772372	630555503	/nfs/dbraw/zinc/55/55/03/630555503.db2.gz	CHIXRAXELHNSMM-UHFFFAOYSA-N	0	0	198.182	-1.437	10	30		AAEERN
CC#CC(=O)NC[C@](C)(O)CO	232620450	630749758	/nfs/dbraw/zinc/74/97/58/630749758.db2.gz	ZERPYQQQKSWPQH-QMMMGPOBSA-N	0	0	171.196	-1.131	10	30		AAEERN
CC#CC(=O)NC[C@@](C)(O)CO	232618634	630749980	/nfs/dbraw/zinc/74/99/80/630749980.db2.gz	ZERPYQQQKSWPQH-MRVPVSSYSA-N	0	0	171.196	-1.131	10	30		AAEERN
C#CCN(C)C(=O)CCNC(=O)CO	907681864	630753652	/nfs/dbraw/zinc/75/36/52/630753652.db2.gz	MEKVGPIIYLDIRL-UHFFFAOYSA-N	0	0	198.222	-1.423	10	30		AAEERN
C#CC1(O)CN(S(C)(=O)=O)C1	908227510	630764173	/nfs/dbraw/zinc/76/41/73/630764173.db2.gz	CFCFPNQOERDADO-UHFFFAOYSA-N	0	0	175.209	-1.374	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@H]1C[C@H]1C(N)=O	908622032	630775128	/nfs/dbraw/zinc/77/51/28/630775128.db2.gz	XLUWNLZKYFOYGK-QYNIQEEDSA-N	0	0	196.206	-1.782	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@H]1C[C@H]1C(N)=O	908622033	630776036	/nfs/dbraw/zinc/77/60/36/630776036.db2.gz	XLUWNLZKYFOYGK-XVMARJQXSA-N	0	0	196.206	-1.782	10	30		AAEERN
C#C[C@H](CO)NC(=O)CC(=O)OC	908621690	630776355	/nfs/dbraw/zinc/77/63/55/630776355.db2.gz	RWRHGYVJWYTYGB-ZCFIWIBFSA-N	0	0	185.179	-1.340	10	30		AAEERN
C#C[C@@H](CO)NC(=O)CC(=O)OC	908621683	630776486	/nfs/dbraw/zinc/77/64/86/630776486.db2.gz	RWRHGYVJWYTYGB-LURJTMIESA-N	0	0	185.179	-1.340	10	30		AAEERN
C#CC1(F)CN(C(=O)C(N)=O)C1	919956790	630813019	/nfs/dbraw/zinc/81/30/19/630813019.db2.gz	VUNAMJZMRUUJCM-UHFFFAOYSA-N	0	0	170.143	-1.345	10	30		AAEERN
C#CCONC(=O)[C@H]1C[C@H]1C(N)=O	912449739	630819258	/nfs/dbraw/zinc/81/92/58/630819258.db2.gz	BQVGOCZCYPJMIJ-RITPCOANSA-N	0	0	182.179	-1.211	10	30		AAEERN
C=C1CN(C(=O)CCNC(=O)CO)C1	912450559	630820268	/nfs/dbraw/zinc/82/02/68/630820268.db2.gz	XNDBRVYUFOFFIQ-UHFFFAOYSA-N	0	0	198.222	-1.117	10	30		AAEERN
C=C[C@H](O)C(=O)NC1=NCC(=O)N1C	912499926	630821273	/nfs/dbraw/zinc/82/12/73/630821273.db2.gz	YDVSPEGMPASWTD-YFKPBYRVSA-N	0	0	197.194	-1.523	10	30		AAEERN
C#CC(=O)NC1=NCC(=O)N1C	912498922	630822053	/nfs/dbraw/zinc/82/20/53/630822053.db2.gz	CDBVOQDOZMFRQH-UHFFFAOYSA-N	0	0	165.152	-1.436	10	30		AAEERN
CC#CC(=O)NC1=NCC(=O)N1C	912497393	630822165	/nfs/dbraw/zinc/82/21/65/630822165.db2.gz	GSJMIEMDSHGSSV-UHFFFAOYSA-N	0	0	179.179	-1.046	10	30		AAEERN
CN1C(=O)CN=C1NC(=O)CC#N	912497377	630822179	/nfs/dbraw/zinc/82/21/79/630822179.db2.gz	GMUFQFIVZWMHEZ-UHFFFAOYSA-N	0	0	180.167	-1.156	10	30		AAEERN
C=C[C@@H](O)C(=O)NC1=NCC(=O)N1C	912499918	630822209	/nfs/dbraw/zinc/82/22/09/630822209.db2.gz	YDVSPEGMPASWTD-RXMQYKEDSA-N	0	0	197.194	-1.523	10	30		AAEERN
C=C1[C@H](C(N)=O)[C@H]1C(N)=O	210187718	630824732	/nfs/dbraw/zinc/82/47/32/630824732.db2.gz	QXYWOJJEERTHHA-IMJSIDKUSA-N	0	0	140.142	-1.241	10	30		AAEERN
C=C1[C@@H](C(N)=O)[C@H]1C(N)=O	210187688	630825242	/nfs/dbraw/zinc/82/52/42/630825242.db2.gz	QXYWOJJEERTHHA-ZXZARUISSA-N	0	0	140.142	-1.241	10	30		AAEERN
CON=CC(=O)N1CC(C)(C(N)=O)C1	843944464	630949655	/nfs/dbraw/zinc/94/96/55/630949655.db2.gz	GXUNDVUOBVGBPZ-UHFFFAOYSA-N	0	0	199.210	-1.048	10	30		AAEERN
C#CC(=O)N1CC(C)(C(N)=O)C1	843940509	630949680	/nfs/dbraw/zinc/94/96/80/630949680.db2.gz	WBTWKRDNDFZYQG-UHFFFAOYSA-N	0	0	166.180	-1.047	10	30		AAEERN
C=C(CO)C(=O)N1CC(C)(C(N)=O)C1	843945326	630950589	/nfs/dbraw/zinc/95/05/89/630950589.db2.gz	SQZQNLPMOHYFMP-UHFFFAOYSA-N	0	0	198.222	-1.131	10	30		AAEERN
CON=CC(=O)N[C@H]1C[C@@H](C(N)=O)C1	846438597	630952654	/nfs/dbraw/zinc/95/26/54/630952654.db2.gz	YRLFYOFKOPXPIU-OLQVQODUSA-N	0	0	199.210	-1.001	10	30		AAEERN
C#CCNC(=S)N[C@H]1CCNC1=O	849267370	630964305	/nfs/dbraw/zinc/96/43/05/630964305.db2.gz	SEIAMLAUNUMFOC-LURJTMIESA-N	0	0	197.263	-1.028	10	30		AAEERN
C#CCNC(=O)[C@H]1CN(C)C(=O)N1	854257227	630987271	/nfs/dbraw/zinc/98/72/71/630987271.db2.gz	KBAXYTPYSNRVGT-ZCFIWIBFSA-N	0	0	181.195	-1.241	10	30		AAEERN
C#CCNC(=O)[C@@H]1CN(C)C(=O)N1	854257226	630988977	/nfs/dbraw/zinc/98/89/77/630988977.db2.gz	KBAXYTPYSNRVGT-LURJTMIESA-N	0	0	181.195	-1.241	10	30		AAEERN
CC#CC(=O)N1CC(O)(CO)C1	854674531	630990148	/nfs/dbraw/zinc/99/01/48/630990148.db2.gz	GXGNHWIVEAZPBL-UHFFFAOYSA-N	0	0	169.180	-1.425	10	30		AAEERN
CON=CC(=O)N[C@H]1C[C@H](C(N)=O)C1	862817921	631003869	/nfs/dbraw/zinc/00/38/69/631003869.db2.gz	YRLFYOFKOPXPIU-IZLXSQMJSA-N	0	0	199.210	-1.001	10	30		AAEERN
C#CCN(CC#N)C[C@@H](O)CO	930315233	631112335	/nfs/dbraw/zinc/11/23/35/631112335.db2.gz	NKBHRSPJKDLSIU-MRVPVSSYSA-N	0	0	168.196	-1.202	10	30		AAEERN
C#C[C@@H]1COCCN1C[C@@H](O)CO	930706410	631113792	/nfs/dbraw/zinc/11/37/92/631113792.db2.gz	ZMENVSLASRGLLP-RKDXNWHRSA-N	0	0	185.223	-1.326	10	30		AAEERN
CC#CCN1CC(S(N)(=O)=O)C1	930729366	631113868	/nfs/dbraw/zinc/11/38/68/631113868.db2.gz	MKEPJTQDTRWYIC-UHFFFAOYSA-N	0	0	188.252	-1.018	10	30		AAEERN
C#C[C@H]1COCCN1C[C@@H](O)CO	930706409	631113989	/nfs/dbraw/zinc/11/39/89/631113989.db2.gz	ZMENVSLASRGLLP-DTWKUNHWSA-N	0	0	185.223	-1.326	10	30		AAEERN
N#CCCN1CC(S(N)(=O)=O)C1	930727169	631114094	/nfs/dbraw/zinc/11/40/94/631114094.db2.gz	KATXDLGLIRCWEK-UHFFFAOYSA-N	0	0	189.240	-1.127	10	30		AAEERN
C#CCCN1CC(S(N)(=O)=O)C1	930731535	631114211	/nfs/dbraw/zinc/11/42/11/631114211.db2.gz	CQZDKLJIBIRWSB-UHFFFAOYSA-N	0	0	188.252	-1.018	10	30		AAEERN
N#CCN1CC(S(N)(=O)=O)C1	930730545	631114422	/nfs/dbraw/zinc/11/44/22/631114422.db2.gz	TYPSOKIFZDOPGX-UHFFFAOYSA-N	0	0	175.213	-1.517	10	30		AAEERN
C#CCN1CC(S(N)(=O)=O)C1	930727805	631114570	/nfs/dbraw/zinc/11/45/70/631114570.db2.gz	TXVISOPHJGCZCS-UHFFFAOYSA-N	0	0	174.225	-1.408	10	30		AAEERN
C#C[C@H]1COCCN1C[C@H](O)CO	930705984	631114608	/nfs/dbraw/zinc/11/46/08/631114608.db2.gz	ZMENVSLASRGLLP-IUCAKERBSA-N	0	0	185.223	-1.326	10	30		AAEERN
C#C[C@@H]1COCCN1C[C@H](O)CO	930705983	631114762	/nfs/dbraw/zinc/11/47/62/631114762.db2.gz	ZMENVSLASRGLLP-BDAKNGLRSA-N	0	0	185.223	-1.326	10	30		AAEERN
C#CC1(O)CN([C@@H]2CCCNC2=O)C1	934450097	631146993	/nfs/dbraw/zinc/14/69/93/631146993.db2.gz	PPOALKUJWZIZIW-MRVPVSSYSA-N	0	0	194.234	-1.055	10	30		AAEERN
C#CC1(O)CN([C@@H]2CCNC2=O)C1	934445593	631146475	/nfs/dbraw/zinc/14/64/75/631146475.db2.gz	PUVZSKGZZCYCQL-SSDOTTSWSA-N	0	0	180.207	-1.445	10	30		AAEERN
C#CC1(O)CN([C@H]2CCNC2=O)C1	934445594	631146480	/nfs/dbraw/zinc/14/64/80/631146480.db2.gz	PUVZSKGZZCYCQL-ZETCQYMHSA-N	0	0	180.207	-1.445	10	30		AAEERN
C#CC1(O)CN(CC(=O)NC(N)=O)C1	934441118	631146568	/nfs/dbraw/zinc/14/65/68/631146568.db2.gz	LTAYTIKRNWNHON-UHFFFAOYSA-N	0	0	197.194	-2.139	10	30		AAEERN
C#CC1(O)CN([C@H]2CCCNC2=O)C1	934450098	631146668	/nfs/dbraw/zinc/14/66/68/631146668.db2.gz	PPOALKUJWZIZIW-QMMMGPOBSA-N	0	0	194.234	-1.055	10	30		AAEERN
C#CC1(O)CN(CC(N)=O)C1	934441628	631146788	/nfs/dbraw/zinc/14/67/88/631146788.db2.gz	FRAYHRSOOPPJEV-UHFFFAOYSA-N	0	0	154.169	-1.848	10	30		AAEERN
C#CC1(O)CN(C[C@@H](O)CO)C1	934454052	631147010	/nfs/dbraw/zinc/14/70/10/631147010.db2.gz	SERCLHBDYYKSRZ-SSDOTTSWSA-N	0	0	171.196	-1.981	10	30		AAEERN
O=C[C@H]1NC(=O)CNC1=O	34616735	1224165872	/nfs/dbraw/zinc/16/58/72/1224165872.db2.gz	DWSCUWDVACJAAE-GSVOUGTGSA-N	0	0	142.114	-2.200	10	30		AAEERN
O=C[C@@H]1NC(=O)CNC1=O	34616736	1224165991	/nfs/dbraw/zinc/16/59/91/1224165991.db2.gz	DWSCUWDVACJAAE-VKHMYHEASA-N	0	0	142.114	-2.200	10	30		AAEERN
C[C@H](NS(=O)(=O)CC#N)C(N)=O	44509723	1224169328	/nfs/dbraw/zinc/16/93/28/1224169328.db2.gz	MAWYSKIOYOSDLH-BYPYZUCNSA-N	0	0	191.212	-1.697	10	30		AAEERN
CNC(=O)CNS(=O)(=O)CC#N	44509676	1224169463	/nfs/dbraw/zinc/16/94/63/1224169463.db2.gz	MLXMIOWUFQMVRT-UHFFFAOYSA-N	0	0	191.212	-1.825	10	30		AAEERN
COC(=O)CNS(=O)(=O)CC#N	44509488	1224169588	/nfs/dbraw/zinc/16/95/88/1224169588.db2.gz	ITKNFZURDLGAKR-UHFFFAOYSA-N	0	0	192.196	-1.398	10	30		AAEERN
C=CCS(=O)(=O)NC[C@@H](O)CO	86657454	1224179846	/nfs/dbraw/zinc/17/98/46/1224179846.db2.gz	DLYZHUBKHMMSEU-ZCFIWIBFSA-N	0	0	195.240	-1.555	10	30		AAEERN
C=CCS(=O)(=O)NC(CO)CO	86657423	1224179852	/nfs/dbraw/zinc/17/98/52/1224179852.db2.gz	JZTJDMRIIKLSNT-UHFFFAOYSA-N	0	0	195.240	-1.555	10	30		AAEERN
CC#CC(=O)N[C@@H]1CCC(=O)NC1=O	232627125	1224235208	/nfs/dbraw/zinc/23/52/08/1224235208.db2.gz	UBDBJVUBYWDSKY-ZCFIWIBFSA-N	0	0	194.190	-1.069	10	30		AAEERN
CC#CC(=O)N[C@H]1CCC(=O)NC1=O	232633700	1224235697	/nfs/dbraw/zinc/23/56/97/1224235697.db2.gz	UBDBJVUBYWDSKY-LURJTMIESA-N	0	0	194.190	-1.069	10	30		AAEERN
C=CCNC(=O)NCC(N)=O	232720806	1224235970	/nfs/dbraw/zinc/23/59/70/1224235970.db2.gz	JLONTSKMJTWYKH-UHFFFAOYSA-N	0	0	157.173	-1.043	10	30		AAEERN
Cn1nc(NCC#N)c(=O)n(C)c1=O	306441054	1224260428	/nfs/dbraw/zinc/26/04/28/1224260428.db2.gz	KYONYBKNSAUERK-UHFFFAOYSA-N	0	0	195.182	-1.586	10	30		AAEERN
O=C(CN1CCOCC1=O)NO	307614761	1224289117	/nfs/dbraw/zinc/28/91/17/1224289117.db2.gz	LTNZWNMROYAGIL-UHFFFAOYSA-N	0	0	174.156	-1.649	10	30		AAEERN
C=C[C@@H](CO)NS(=O)(=O)CC#N	379325941	1224307519	/nfs/dbraw/zinc/30/75/19/1224307519.db2.gz	FNRZABIHWDEHJU-LURJTMIESA-N	0	0	190.224	-1.024	10	30		AAEERN
C#CC(=O)Nc1cnn(CC(N)=O)c1	606264568	1224348293	/nfs/dbraw/zinc/34/82/93/1224348293.db2.gz	MUWCANGPNHOWPK-UHFFFAOYSA-N	0	0	192.178	-1.060	10	30		AAEERN
C#CC(=O)N1CCN2C(=O)NC[C@H]2C1	606266874	1224348508	/nfs/dbraw/zinc/34/85/08/1224348508.db2.gz	GKFZFPIREVUNIR-ZETCQYMHSA-N	0	0	193.206	-1.144	10	30		AAEERN
C#CC(=O)N1CCN2C(=O)NC[C@@H]2C1	606266869	1224348790	/nfs/dbraw/zinc/34/87/90/1224348790.db2.gz	GKFZFPIREVUNIR-SSDOTTSWSA-N	0	0	193.206	-1.144	10	30		AAEERN
C#C[C@@H](CO)NC(=O)C(C)(C)O	854773242	1224360433	/nfs/dbraw/zinc/36/04/33/1224360433.db2.gz	GITLMVLISXQTEU-LURJTMIESA-N	0	0	171.196	-1.132	10	30		AAEERN
C#C[C@H](CO)NC(=O)C(C)(C)O	854773243	1224360491	/nfs/dbraw/zinc/36/04/91/1224360491.db2.gz	GITLMVLISXQTEU-ZCFIWIBFSA-N	0	0	171.196	-1.132	10	30		AAEERN
C#CCN(CC#N)C(=O)C1(O)COC1	1155222945	1224369539	/nfs/dbraw/zinc/36/95/39/1224369539.db2.gz	PXUJHUBXJXIHCT-UHFFFAOYSA-N	0	0	194.190	-1.267	10	30		AAEERN
N#C[C@@H](CO)NC(=O)C(=O)NC1CC1	1261744960	1224426134	/nfs/dbraw/zinc/42/61/34/1224426134.db2.gz	VGZDEWSDPXYNNV-LURJTMIESA-N	0	0	197.194	-1.734	10	30		AAEERN
N#C[C@@H](CO)NC(=O)C1CC(=O)C1	1261744609	1224426217	/nfs/dbraw/zinc/42/62/17/1224426217.db2.gz	LGEOFYSJDGVESW-LURJTMIESA-N	0	0	182.179	-1.034	10	30		AAEERN
N#C[C@H](CO)NC(=O)C1CC(=O)C1	1261744610	1224426269	/nfs/dbraw/zinc/42/62/69/1224426269.db2.gz	LGEOFYSJDGVESW-ZCFIWIBFSA-N	0	0	182.179	-1.034	10	30		AAEERN
N#C[C@H](CO)NC(=O)C(=O)NC1CC1	1261744961	1224426455	/nfs/dbraw/zinc/42/64/55/1224426455.db2.gz	VGZDEWSDPXYNNV-ZCFIWIBFSA-N	0	0	197.194	-1.734	10	30		AAEERN
CON=CC(=O)N[C@H]1CCNC1=O	1261757124	1224426571	/nfs/dbraw/zinc/42/65/71/1224426571.db2.gz	FVPRHYWZTQWROG-YFKPBYRVSA-N	0	0	185.183	-1.377	10	30		AAEERN
CON=CC(=O)NCCNC(N)=O	1299985234	1224430613	/nfs/dbraw/zinc/43/06/13/1224430613.db2.gz	PACCFEJXEVAIFY-UHFFFAOYSA-N	0	0	188.187	-1.597	10	30		AAEERN
N#C[C@H]1C[C@H]1C(=O)NCCNC(N)=O	1299985882	1224430806	/nfs/dbraw/zinc/43/08/06/1224430806.db2.gz	UKANWHOVEDSAIL-PHDIDXHHSA-N	0	0	196.210	-1.069	10	30		AAEERN
N#C[C@@H](CO)NC(=O)c1nnc[nH]1	1328339994	1224438145	/nfs/dbraw/zinc/43/81/45/1224438145.db2.gz	OISRQTVTQYYKPW-BYPYZUCNSA-N	0	0	181.155	-1.581	10	30		AAEERN
N#C[C@H](CO)NC(=O)c1nnc[nH]1	1328339995	1224438791	/nfs/dbraw/zinc/43/87/91/1224438791.db2.gz	OISRQTVTQYYKPW-SCSAIBSYSA-N	0	0	181.155	-1.581	10	30		AAEERN
C=C(CO)C(=O)N[C@H]1C[C@@H](C(N)=O)C1	1328822213	1224441914	/nfs/dbraw/zinc/44/19/14/1224441914.db2.gz	PYOOYIPCWPWHNQ-KNVOCYPGSA-N	0	0	198.222	-1.085	10	30		AAEERN
CC(C)(O)C(=O)N[C@H](C#N)CO	1329326631	1224445731	/nfs/dbraw/zinc/44/57/31/1224445731.db2.gz	XAABQMVBKHKYBO-RXMQYKEDSA-N	0	0	172.184	-1.242	10	30		AAEERN
C#C[C@@H](CO)NC(=O)c1[nH]nnc1C	1329319866	1224445775	/nfs/dbraw/zinc/44/57/75/1224445775.db2.gz	DRIYGWFWGQAXKT-LURJTMIESA-N	0	0	194.194	-1.163	10	30		AAEERN
C#C[C@H](CO)NC(=O)CC(N)=O	1329319888	1224445790	/nfs/dbraw/zinc/44/57/90/1224445790.db2.gz	FAYLLYIXSUQXCX-RXMQYKEDSA-N	0	0	170.168	-2.028	10	30		AAEERN
N#C[C@H](CO)NC(=O)C1=COCCO1	1329325731	1224445805	/nfs/dbraw/zinc/44/58/05/1224445805.db2.gz	NXOLFDFHAZIRJC-ZCFIWIBFSA-N	0	0	198.178	-1.125	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@@H]1CCNC1=O	1329322619	1224445944	/nfs/dbraw/zinc/44/59/44/1224445944.db2.gz	WLMYRYBDJSEZJV-NKWVEPMBSA-N	0	0	196.206	-1.767	10	30		AAEERN
N#C[C@@H](CO)NC(=O)Cn1cccn1	1329324929	1224446057	/nfs/dbraw/zinc/44/60/57/1224446057.db2.gz	FCVKHFQURIGLGM-ZETCQYMHSA-N	0	0	194.194	-1.116	10	30		AAEERN
C#C[C@@H](CO)NC(=O)C[C@@H]1CC(=O)N1	1329319426	1224446064	/nfs/dbraw/zinc/44/60/64/1224446064.db2.gz	CPQZWWKZEWNFFQ-NKWVEPMBSA-N	0	0	196.206	-1.625	10	30		AAEERN
CC(C)(O)C(=O)N[C@@H](C#N)CO	1329326632	1224446075	/nfs/dbraw/zinc/44/60/75/1224446075.db2.gz	XAABQMVBKHKYBO-YFKPBYRVSA-N	0	0	172.184	-1.242	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@H]1CCNC1=O	1329322617	1224446116	/nfs/dbraw/zinc/44/61/16/1224446116.db2.gz	WLMYRYBDJSEZJV-BQBZGAKWSA-N	0	0	196.206	-1.767	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@@H]1CCNC1=O	1329322622	1224446162	/nfs/dbraw/zinc/44/61/62/1224446162.db2.gz	WLMYRYBDJSEZJV-RNFRBKRXSA-N	0	0	196.206	-1.767	10	30		AAEERN
CON=CC(=O)N[C@H](C#N)CO	1329326913	1224446195	/nfs/dbraw/zinc/44/61/95/1224446195.db2.gz	YVQXTCKDIAKXHN-RXMQYKEDSA-N	0	0	171.156	-1.381	10	30		AAEERN
C#C[C@@H](CO)NC(=O)C[C@H]1CC(=O)N1	1329319423	1224446238	/nfs/dbraw/zinc/44/62/38/1224446238.db2.gz	CPQZWWKZEWNFFQ-BQBZGAKWSA-N	0	0	196.206	-1.625	10	30		AAEERN
C#C[C@H](CO)NC(=O)C[C@H]1CC(=O)N1	1329319430	1224446269	/nfs/dbraw/zinc/44/62/69/1224446269.db2.gz	CPQZWWKZEWNFFQ-RQJHMYQMSA-N	0	0	196.206	-1.625	10	30		AAEERN
N#C[C@@H](CO)NC(=O)C1=COCCO1	1329325730	1224446272	/nfs/dbraw/zinc/44/62/72/1224446272.db2.gz	NXOLFDFHAZIRJC-LURJTMIESA-N	0	0	198.178	-1.125	10	30		AAEERN
C#C[C@H](CO)NC(=O)c1[nH]nnc1C	1329319867	1224446275	/nfs/dbraw/zinc/44/62/75/1224446275.db2.gz	DRIYGWFWGQAXKT-ZCFIWIBFSA-N	0	0	194.194	-1.163	10	30		AAEERN
C#C[C@@H](CO)NC(=O)CC(N)=O	1329319889	1224446279	/nfs/dbraw/zinc/44/62/79/1224446279.db2.gz	FAYLLYIXSUQXCX-YFKPBYRVSA-N	0	0	170.168	-2.028	10	30		AAEERN
CON=CC(=O)N[C@@H](C#N)CO	1329326914	1224446317	/nfs/dbraw/zinc/44/63/17/1224446317.db2.gz	YVQXTCKDIAKXHN-YFKPBYRVSA-N	0	0	171.156	-1.381	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@H]1CCNC1=O	1329322623	1224446366	/nfs/dbraw/zinc/44/63/66/1224446366.db2.gz	WLMYRYBDJSEZJV-RQJHMYQMSA-N	0	0	196.206	-1.767	10	30		AAEERN
C#C[C@H](CO)NC(=O)C[C@@H]1CC(=O)N1	1329319427	1224446429	/nfs/dbraw/zinc/44/64/29/1224446429.db2.gz	CPQZWWKZEWNFFQ-RNFRBKRXSA-N	0	0	196.206	-1.625	10	30		AAEERN
N#C[C@H](CO)NC(=O)Cn1cccn1	1329324928	1224446439	/nfs/dbraw/zinc/44/64/39/1224446439.db2.gz	FCVKHFQURIGLGM-SSDOTTSWSA-N	0	0	194.194	-1.116	10	30		AAEERN
COCC(=O)N[C@@H](C#N)CO	1331204297	1224450410	/nfs/dbraw/zinc/45/04/10/1224450410.db2.gz	RLWFSLLAJYRUIE-YFKPBYRVSA-N	0	0	158.157	-1.367	10	30		AAEERN
COCC(=O)N[C@H](C#N)CO	1331204283	1224450569	/nfs/dbraw/zinc/45/05/69/1224450569.db2.gz	RLWFSLLAJYRUIE-RXMQYKEDSA-N	0	0	158.157	-1.367	10	30		AAEERN
C#C[C@H](CO)NC(=O)C#CCOC	1331206029	1224450609	/nfs/dbraw/zinc/45/06/09/1224450609.db2.gz	VLFPGXPZVMKUKP-MRVPVSSYSA-N	0	0	181.191	-1.254	10	30		AAEERN
C#C[C@@H](CO)NC(=O)C#CCOC	1331206030	1224450629	/nfs/dbraw/zinc/45/06/29/1224450629.db2.gz	VLFPGXPZVMKUKP-QMMMGPOBSA-N	0	0	181.191	-1.254	10	30		AAEERN
C#C[C@H](CO)NC(=O)C(=O)NC	1331933071	1224453509	/nfs/dbraw/zinc/45/35/09/1224453509.db2.gz	LYQLDVKCUDWBQF-RXMQYKEDSA-N	0	0	170.168	-2.157	10	30		AAEERN
C#C[C@@H](CO)NC(=O)C(=O)NC	1331933072	1224453948	/nfs/dbraw/zinc/45/39/48/1224453948.db2.gz	LYQLDVKCUDWBQF-YFKPBYRVSA-N	0	0	170.168	-2.157	10	30		AAEERN
C=C1CN(C(=O)C(N)=O)C1	1333408174	1224456821	/nfs/dbraw/zinc/45/68/21/1224456821.db2.gz	AMGSXWOPKCAVNU-UHFFFAOYSA-N	0	0	140.142	-1.130	10	30		AAEERN
C#C[C@@H](CO)NC(=O)c1cnnn1C	1347794659	1224467604	/nfs/dbraw/zinc/46/76/04/1224467604.db2.gz	DLEHPMVAKPLOQU-LURJTMIESA-N	0	0	194.194	-1.461	10	30		AAEERN
C#C[C@H](CO)NC(=O)c1cnnn1C	1347794660	1224467918	/nfs/dbraw/zinc/46/79/18/1224467918.db2.gz	DLEHPMVAKPLOQU-ZCFIWIBFSA-N	0	0	194.194	-1.461	10	30		AAEERN
C[C@@H](C#N)NC(=O)C1(O)COC1	1466888429	1224477023	/nfs/dbraw/zinc/47/70/23/1224477023.db2.gz	IYLHTWQTAYHUNV-YFKPBYRVSA-N	0	0	170.168	-1.224	10	30		AAEERN
Cn1ncc(C(=O)N[C@H](C#N)CO)n1	1468042842	1224477690	/nfs/dbraw/zinc/47/76/90/1224477690.db2.gz	DZNZNTSYKNDVNZ-RXMQYKEDSA-N	0	0	195.182	-1.571	10	30		AAEERN
N#C[C@H](CO)NC(=O)C[C@H]1CC(=O)N1	1468044148	1224477740	/nfs/dbraw/zinc/47/77/40/1224477740.db2.gz	WDKZNQQUCZPNQM-PHDIDXHHSA-N	0	0	197.194	-1.734	10	30		AAEERN
N#C[C@@H](CO)NC(=O)CC(N)=O	1468042917	1224477788	/nfs/dbraw/zinc/47/77/88/1224477788.db2.gz	GXGQVIBPKDKJGQ-BYPYZUCNSA-N	0	0	171.156	-2.138	10	30		AAEERN
N#C[C@H](CO)NC(=O)CC(N)=O	1468042918	1224477945	/nfs/dbraw/zinc/47/79/45/1224477945.db2.gz	GXGQVIBPKDKJGQ-SCSAIBSYSA-N	0	0	171.156	-2.138	10	30		AAEERN
N#C[C@@H](CO)NC(=O)C[C@H]1CC(=O)N1	1468044149	1224477950	/nfs/dbraw/zinc/47/79/50/1224477950.db2.gz	WDKZNQQUCZPNQM-RITPCOANSA-N	0	0	197.194	-1.734	10	30		AAEERN
N#C[C@@H](CO)NC(=O)C[C@@H]1CC(=O)N1	1468044150	1224477989	/nfs/dbraw/zinc/47/79/89/1224477989.db2.gz	WDKZNQQUCZPNQM-WDSKDSINSA-N	0	0	197.194	-1.734	10	30		AAEERN
N#C[C@H](CO)NC(=O)CO	1468043008	1224477995	/nfs/dbraw/zinc/47/79/95/1224477995.db2.gz	JKQVKBSIQRBXOE-SCSAIBSYSA-N	0	0	144.130	-2.021	10	30		AAEERN
Cn1ncc(C(=O)N[C@@H](C#N)CO)n1	1468042843	1224478001	/nfs/dbraw/zinc/47/80/01/1224478001.db2.gz	DZNZNTSYKNDVNZ-YFKPBYRVSA-N	0	0	195.182	-1.571	10	30		AAEERN
N#C[C@@H](CO)NC(=O)CO	1468043005	1224478033	/nfs/dbraw/zinc/47/80/33/1224478033.db2.gz	JKQVKBSIQRBXOE-BYPYZUCNSA-N	0	0	144.130	-2.021	10	30		AAEERN
N#C[C@H](CO)NC(=O)C[C@@H]1CC(=O)N1	1468044147	1224478276	/nfs/dbraw/zinc/47/82/76/1224478276.db2.gz	WDKZNQQUCZPNQM-NTSWFWBYSA-N	0	0	197.194	-1.734	10	30		AAEERN
N#C[C@H](CO)NC(=O)[C@H]1COC(=O)N1	1556607263	1224484124	/nfs/dbraw/zinc/48/41/24/1224484124.db2.gz	DZXOJQDAYMFSAB-RFZPGFLSSA-N	0	0	199.166	-1.905	10	30		AAEERN
N#C[C@H](CO)NC(=O)[C@@H]1CCC(=O)N1	1556607155	1224484349	/nfs/dbraw/zinc/48/43/49/1224484349.db2.gz	BMBMDHITJONWKH-RITPCOANSA-N	0	0	197.194	-1.734	10	30		AAEERN
N#C[C@H](CO)NC(=O)[C@H]1C[C@H]1C(N)=O	1556607688	1224484364	/nfs/dbraw/zinc/48/43/64/1224484364.db2.gz	PCBSQSYHJAQMAF-PBXRRBTRSA-N	0	0	197.194	-1.892	10	30		AAEERN
C=C(CO)C(=O)N[C@H](C)CC(N)=O	1556636895	1224484387	/nfs/dbraw/zinc/48/43/87/1224484387.db2.gz	MYTFZQJVQPEPDM-ZCFIWIBFSA-N	0	0	186.211	-1.085	10	30		AAEERN
N#C[C@H](CO)NC(=O)[C@@H]1CC(=O)N1	1556607297	1224484504	/nfs/dbraw/zinc/48/45/04/1224484504.db2.gz	GAVUOEUAIMVKLL-UHNVWZDZSA-N	0	0	183.167	-2.124	10	30		AAEERN
CON=CC(=O)N1CC(=O)N[C@@H](C)C1	1556671122	1224484533	/nfs/dbraw/zinc/48/45/33/1224484533.db2.gz	SWMQXRGPEXJMMQ-LURJTMIESA-N	0	0	199.210	-1.035	10	30		AAEERN
N#C[C@@H](CO)NC(=O)Cn1cncn1	1556608027	1224484546	/nfs/dbraw/zinc/48/45/46/1224484546.db2.gz	XXTHJFXVIODXIM-LURJTMIESA-N	0	0	195.182	-1.721	10	30		AAEERN
N#C[C@@H](CO)NC(=O)[C@@H]1CCC(=O)N1	1556607156	1224484572	/nfs/dbraw/zinc/48/45/72/1224484572.db2.gz	BMBMDHITJONWKH-WDSKDSINSA-N	0	0	197.194	-1.734	10	30		AAEERN
C=C(CO)C(=O)N[C@H](C#N)CO	1556607212	1224484586	/nfs/dbraw/zinc/48/45/86/1224484586.db2.gz	CMDGYQJWTLXCOX-ZCFIWIBFSA-N	0	0	170.168	-1.464	10	30		AAEERN
N#C[C@@H](CO)NC(=O)[C@@H]1CC(=O)N1	1556607298	1224484639	/nfs/dbraw/zinc/48/46/39/1224484639.db2.gz	GAVUOEUAIMVKLL-WHFBIAKZSA-N	0	0	183.167	-2.124	10	30		AAEERN
N#C[C@@H](CO)NC(=O)[C@H]1CC(=O)N1	1556607295	1224484689	/nfs/dbraw/zinc/48/46/89/1224484689.db2.gz	GAVUOEUAIMVKLL-CRCLSJGQSA-N	0	0	183.167	-2.124	10	30		AAEERN
N#C[C@H](CO)NC(=O)Cn1cncn1	1556608028	1224484748	/nfs/dbraw/zinc/48/47/48/1224484748.db2.gz	XXTHJFXVIODXIM-ZCFIWIBFSA-N	0	0	195.182	-1.721	10	30		AAEERN
N#C[C@@H](CO)NC(=O)[C@H]1COC(=O)N1	1556607262	1224484754	/nfs/dbraw/zinc/48/47/54/1224484754.db2.gz	DZXOJQDAYMFSAB-CRCLSJGQSA-N	0	0	199.166	-1.905	10	30		AAEERN
C=C(CO)C(=O)N[C@@H](C#N)CO	1556607211	1224484778	/nfs/dbraw/zinc/48/47/78/1224484778.db2.gz	CMDGYQJWTLXCOX-LURJTMIESA-N	0	0	170.168	-1.464	10	30		AAEERN
CON=CC(=O)N1CC(=O)N[C@H](C)C1	1556671123	1224484788	/nfs/dbraw/zinc/48/47/88/1224484788.db2.gz	SWMQXRGPEXJMMQ-ZCFIWIBFSA-N	0	0	199.210	-1.035	10	30		AAEERN
N#C[C@H](CO)NC(=O)[C@H]1CC(=O)N1	1556607296	1224484891	/nfs/dbraw/zinc/48/48/91/1224484891.db2.gz	GAVUOEUAIMVKLL-RFZPGFLSSA-N	0	0	183.167	-2.124	10	30		AAEERN
C=C(CO)C(=O)N[C@@H](C)CC(N)=O	1556636894	1224484938	/nfs/dbraw/zinc/48/49/38/1224484938.db2.gz	MYTFZQJVQPEPDM-LURJTMIESA-N	0	0	186.211	-1.085	10	30		AAEERN
N#C[C@@H](CO)NC(=O)[C@H]1C[C@H]1C(N)=O	1556607687	1224484945	/nfs/dbraw/zinc/48/49/45/1224484945.db2.gz	PCBSQSYHJAQMAF-JKUQZMGJSA-N	0	0	197.194	-1.892	10	30		AAEERN
C#C[C@H](CO)NC(=O)C1(O)COC1	1556796101	1224485404	/nfs/dbraw/zinc/48/54/04/1224485404.db2.gz	OOJGSWRBYRSEIC-ZCFIWIBFSA-N	0	0	185.179	-2.142	10	30		AAEERN
C#C[C@@H](CO)NC(=O)C1(O)COC1	1556796100	1224485854	/nfs/dbraw/zinc/48/58/54/1224485854.db2.gz	OOJGSWRBYRSEIC-LURJTMIESA-N	0	0	185.179	-2.142	10	30		AAEERN
C=C(CO)C(=O)NCCNC(N)=O	1557229611	1224486502	/nfs/dbraw/zinc/48/65/02/1224486502.db2.gz	JNLYZZIBCUBWOT-UHFFFAOYSA-N	0	0	187.199	-1.681	10	30		AAEERN
C#CCN1CC(O)(CNC(C)=O)C1	1569766579	1224489491	/nfs/dbraw/zinc/48/94/91/1224489491.db2.gz	PMBLGNUBBKKKSX-UHFFFAOYSA-N	0	0	182.223	-1.198	10	30		AAEERN
C=C[C@@H](O)C(=O)NC[C@H]1CNC(=O)C1	1629960296	1224503361	/nfs/dbraw/zinc/50/33/61/1224503361.db2.gz	IJCWZUGQPYUWFA-RNFRBKRXSA-N	0	0	198.222	-1.214	10	30		AAEERN
C=C[C@@H](O)C(=O)NC[C@@H]1CNC(=O)C1	1629960295	1224503725	/nfs/dbraw/zinc/50/37/25/1224503725.db2.gz	IJCWZUGQPYUWFA-NKWVEPMBSA-N	0	0	198.222	-1.214	10	30		AAEERN
C=C[C@H](CO)NC(=O)C1(O)COC1	1630164767	1224503843	/nfs/dbraw/zinc/50/38/43/1224503843.db2.gz	RYYXHGRYKQFKPG-ZCFIWIBFSA-N	0	0	187.195	-1.589	10	30		AAEERN
C=C[C@H](O)C(=O)NC[C@H]1CNC(=O)C1	1629960297	1224503992	/nfs/dbraw/zinc/50/39/92/1224503992.db2.gz	IJCWZUGQPYUWFA-RQJHMYQMSA-N	0	0	198.222	-1.214	10	30		AAEERN
C=C(CO)C(=O)NCCn1ncnn1	1631163734	1224505042	/nfs/dbraw/zinc/50/50/42/1224505042.db2.gz	RSGMKTFIAJPBHP-UHFFFAOYSA-N	0	0	197.198	-1.662	10	30		AAEERN
CCC(=O)C(=O)Nn1cnnc1	1631631731	1224505970	/nfs/dbraw/zinc/50/59/70/1224505970.db2.gz	WQJHVLMIVBJDLM-RXMQYKEDSA-N	0	0	168.156	-1.105	10	30		AAEERN
CCC(=O)C(=O)Nn1cnnc1	1631631732	1224506100	/nfs/dbraw/zinc/50/61/00/1224506100.db2.gz	WQJHVLMIVBJDLM-YFKPBYRVSA-N	0	0	168.156	-1.105	10	30		AAEERN
N#C[C@H]1C[C@H]1C(=O)NOCC(N)=O	1631797819	1224506147	/nfs/dbraw/zinc/50/61/47/1224506147.db2.gz	ZYUREJWVCPEWFH-RFZPGFLSSA-N	0	0	183.167	-1.321	10	30		AAEERN
O=C(C[C@H]1CC(=O)N1)NCC#CCO	1639536852	1224506727	/nfs/dbraw/zinc/50/67/27/1224506727.db2.gz	LRTJWOIKNFOFBG-ZETCQYMHSA-N	0	0	196.206	-1.623	10	30		AAEERN
O=C(C[C@@H]1CC(=O)N1)NCC#CCO	1639536851	1224506937	/nfs/dbraw/zinc/50/69/37/1224506937.db2.gz	LRTJWOIKNFOFBG-SSDOTTSWSA-N	0	0	196.206	-1.623	10	30		AAEERN
C=C(CO)C(=O)N1CC(CC(N)=O)C1	1639356942	1224507395	/nfs/dbraw/zinc/50/73/95/1224507395.db2.gz	ZBIZXBRCYQLMIZ-UHFFFAOYSA-N	0	0	198.222	-1.131	10	30		AAEERN
CC#CC(=O)NCc1nc(CO)n[nH]1	1641007224	1224510260	/nfs/dbraw/zinc/51/02/60/1224510260.db2.gz	FXIVPGBPRVEYPK-UHFFFAOYSA-N	0	0	194.194	-1.064	10	30		AAEERN
C=CCONC(=O)NC(CO)CO	1682580979	1224517103	/nfs/dbraw/zinc/51/71/03/1224517103.db2.gz	QLRIDXSSVJPOCH-UHFFFAOYSA-N	0	0	190.199	-1.244	10	30		AAEERN
CN1N[C@H](O)C(=O)N[C@H]1S	504603566	529831292	/nfs/dbraw/zinc/83/12/92/529831292.db2.gz	PXQJNSRMJAXCJD-QWWZWVQMSA-N	0	0	163.202	-1.916	10	30		AAEERN
N#C[C@@]1(C(N)=O)C[C@H]1S(N)(=O)=O	685948972	537825607	/nfs/dbraw/zinc/82/56/07/537825607.db2.gz	YRSZSCAMQXVEHA-WUJLRWPWSA-N	0	0	189.196	-1.958	10	30		AAEERN
O=C([O-])C#C[C@H]1C[NH2+]CCN1	685954839	537847739	/nfs/dbraw/zinc/84/77/39/537847739.db2.gz	XRMMAWSIEIHLOK-LURJTMIESA-N	0	0	154.169	-1.364	10	30		AAEERN
O=C([O-])C#C[C@@H]1C[NH2+]CCN1	685954843	537850089	/nfs/dbraw/zinc/85/00/89/537850089.db2.gz	XRMMAWSIEIHLOK-ZCFIWIBFSA-N	0	0	154.169	-1.364	10	30		AAEERN
Cn1cc(N)c(=O)n(CC#N)c1=O	82614704	537884136	/nfs/dbraw/zinc/88/41/36/537884136.db2.gz	AAJZFKRXAFPRDC-UHFFFAOYSA-N	0	0	180.167	-1.347	10	30		AAEERN
N#CCNC(=O)Cn1cc(N)nn1	725250349	537911922	/nfs/dbraw/zinc/91/19/22/537911922.db2.gz	BLOHUWKSTHFTGO-UHFFFAOYSA-N	0	0	180.171	-1.500	10	30		AAEERN
N#CCCNC(=O)Cn1ncc(N)n1	725249905	537911954	/nfs/dbraw/zinc/91/19/54/537911954.db2.gz	QIFRTRVGEROGPU-UHFFFAOYSA-N	0	0	194.198	-1.110	10	30		AAEERN
N#CCNC(=O)Cn1ncc(N)n1	725250174	537912397	/nfs/dbraw/zinc/91/23/97/537912397.db2.gz	ZNBSJTGBRKPMMB-UHFFFAOYSA-N	0	0	180.171	-1.500	10	30		AAEERN
N#CCCNC(=O)Cn1cc(N)nn1	725250941	537914535	/nfs/dbraw/zinc/91/45/35/537914535.db2.gz	QRQRDEXCHGNLSV-UHFFFAOYSA-N	0	0	194.198	-1.110	10	30		AAEERN
C=CC[C@H](CO)NS(N)(=O)=O	388109023	538429468	/nfs/dbraw/zinc/42/94/68/538429468.db2.gz	ZMWCXVKEFWLPES-RXMQYKEDSA-N	0	0	180.229	-1.284	10	30		AAEERN
C=CC[C@@H](CO)NS(N)(=O)=O	388109027	538429738	/nfs/dbraw/zinc/42/97/38/538429738.db2.gz	ZMWCXVKEFWLPES-YFKPBYRVSA-N	0	0	180.229	-1.284	10	30		AAEERN
COCC(=O)N1CCNC[C@H]1C#N	85806316	756978371	/nfs/dbraw/zinc/97/83/71/756978371.db2.gz	OZJCNHBFWJZDBH-SSDOTTSWSA-N	0	0	183.211	-1.043	10	30		AAEERN
C#CC(=O)N1CCNC[C@@H]1C#N	85806381	756978819	/nfs/dbraw/zinc/97/88/19/756978819.db2.gz	CAQXZSKDPIMWOI-ZETCQYMHSA-N	0	0	163.180	-1.056	10	30		AAEERN
C#CC(=O)NC[C@@H](O)CO	85232319	756979700	/nfs/dbraw/zinc/97/97/00/756979700.db2.gz	MQWBMPMGBJPVPP-RXMQYKEDSA-N	0	0	143.142	-1.911	10	30		AAEERN
C#CC(=O)N1CCNC[C@H]1C#N	85806384	756979717	/nfs/dbraw/zinc/97/97/17/756979717.db2.gz	CAQXZSKDPIMWOI-SSDOTTSWSA-N	0	0	163.180	-1.056	10	30		AAEERN
COCC(=O)N1CCNC[C@@H]1C#N	85806310	756979818	/nfs/dbraw/zinc/97/98/18/756979818.db2.gz	OZJCNHBFWJZDBH-ZETCQYMHSA-N	0	0	183.211	-1.043	10	30		AAEERN
N#CCS(=O)(=O)NC[C@@H](O)CO	85245084	756980611	/nfs/dbraw/zinc/98/06/11/756980611.db2.gz	IDNXWTVMUAYJEX-RXMQYKEDSA-N	0	0	194.212	-2.217	10	30		AAEERN
CCC(=O)N[C@@H](C#N)C(N)=O	196832643	757026380	/nfs/dbraw/zinc/02/63/80/757026380.db2.gz	IXXQNRDDJFMYEZ-BYPYZUCNSA-N	0	0	155.157	-1.110	10	30		AAEERN
N#C[C@@H](NC(=O)C1CC1)C(N)=O	306404336	757063854	/nfs/dbraw/zinc/06/38/54/757063854.db2.gz	URIVOPGMGBPQFN-RXMQYKEDSA-N	0	0	167.168	-1.110	10	30		AAEERN
N#C[C@H](NC(=O)C1CC1)C(N)=O	306404337	757065437	/nfs/dbraw/zinc/06/54/37/757065437.db2.gz	URIVOPGMGBPQFN-YFKPBYRVSA-N	0	0	167.168	-1.110	10	30		AAEERN
N#C[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O	32250775	571976738	/nfs/dbraw/zinc/97/67/38/571976738.db2.gz	CMFNIKGKGLDYQZ-BNHYGAARSA-N	0	0	188.183	-3.073	10	30		AAEERN
NC(=O)CNN=Cc1ncc[nH]1	308092461	757103800	/nfs/dbraw/zinc/10/38/00/757103800.db2.gz	VEJIUSUDYOEMCS-UHFFFAOYSA-N	0	0	167.172	-1.182	10	30		AAEERN
C=C(CO)C(=O)NOCC(N)=O	308086810	757104632	/nfs/dbraw/zinc/10/46/32/757104632.db2.gz	OWCKQPCJTBXLHD-UHFFFAOYSA-N	0	0	174.156	-1.932	10	30		AAEERN
C=C[C@@H](CO)NC(=O)COCCO	308197943	757107815	/nfs/dbraw/zinc/10/78/15/757107815.db2.gz	UYEZGJQUXIMOFS-ZETCQYMHSA-N	0	0	189.211	-1.342	10	30		AAEERN
CC1C(=O)[C@@H](O)C(=O)[C@@H](O)C1O	14761025	572017294	/nfs/dbraw/zinc/01/72/94/572017294.db2.gz	KUMBPQQUJPNQLZ-XVMARJQXSA-N	0	0	174.152	-1.516	10	30		AAEERN
N#C[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	39317152	571921787	/nfs/dbraw/zinc/92/17/87/571921787.db2.gz	WPLCPOIAQLRTDR-CXNFULCWSA-N	0	0	188.183	-3.075	10	30		AAEERN
COCCN(CC#N)C[C@@H](O)CO	316441857	757114280	/nfs/dbraw/zinc/11/42/80/757114280.db2.gz	DNZFSSRAEFKIKI-MRVPVSSYSA-N	0	0	188.227	-1.188	10	30		AAEERN
C#CC[S@@](=O)C[C@H](O)CO	526887082	572034976	/nfs/dbraw/zinc/03/49/76/572034976.db2.gz	VRXZYMWVGNCDGZ-LHLIQPBNSA-N	0	0	162.210	-1.279	10	30		AAEERN
CC(=O)NC1=C[C@@H](O)[C@@H](O)CC1=O	13351152	571979438	/nfs/dbraw/zinc/97/94/38/571979438.db2.gz	IXJGDLQDYQZOBH-SFYZADRCSA-N	0	0	185.179	-1.299	10	30		AAEERN
OC[C@@H]1OC/C(=N\O)[C@H](O)[C@H]1O	13360281	571979453	/nfs/dbraw/zinc/97/94/53/571979453.db2.gz	VUBMHXAPHDBSCC-GCIAZDNOSA-N	0	0	177.156	-2.071	10	30		AAEERN
OC[C@@H]1OC/C(=N\O)[C@@H](O)[C@@H]1O	13360278	571979865	/nfs/dbraw/zinc/97/98/65/571979865.db2.gz	VUBMHXAPHDBSCC-STSWXMNMSA-N	0	0	177.156	-2.071	10	30		AAEERN
O=C1C=C[C@H](O)C[C@]1(O)CCO	13327639	571979878	/nfs/dbraw/zinc/97/98/78/571979878.db2.gz	ZNHAIJGMZCDGLQ-POYBYMJQSA-N	0	0	172.180	-1.010	10	30		AAEERN
[NH3+][C@@H](C[C@H](O)C=O)C(=O)[O-]	13542184	571986946	/nfs/dbraw/zinc/98/69/46/571986946.db2.gz	XCXUZPXOFFRGGP-IMJSIDKUSA-N	0	0	147.130	-1.652	10	30		AAEERN
O=C[C@@]1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O	14438831	572003841	/nfs/dbraw/zinc/00/38/41/572003841.db2.gz	YOWZFXGYLFJKGZ-ARQDHWQXSA-N	0	0	178.140	-3.013	10	30		AAEERN
CO[C@@H]([C@@H](O)[C@@H](O)C=O)[C@@H](C)O	238409482	572022359	/nfs/dbraw/zinc/02/23/59/572022359.db2.gz	GCCHQQYEUACPFL-JRTVQGFMSA-N	0	0	178.184	-1.697	10	30		AAEERN
O=C[C@H](O)[C@H](O)[C@@H](O)CP(O)O	238690131	572026154	/nfs/dbraw/zinc/02/61/54/572026154.db2.gz	VCEXIRYFYSJPED-YUPRTTJUSA-N	0	0	198.111	-2.436	10	30		AAEERN
N#CCN(CC#N)CC(=O)NCCO	35649688	572031499	/nfs/dbraw/zinc/03/14/99/572031499.db2.gz	LQJSVIUBDRLTSZ-UHFFFAOYSA-N	0	0	196.210	-1.556	10	30		AAEERN
CS(=O)(=O)O[C@H]1CCNC1=O	34258656	572067796	/nfs/dbraw/zinc/06/77/96/572067796.db2.gz	NJXLGBQUOCGYMS-BYPYZUCNSA-N	0	0	179.197	-1.149	10	30		AAEERN
CS(=O)(=O)O[C@@H]1CCNC1=O	34258654	572067856	/nfs/dbraw/zinc/06/78/56/572067856.db2.gz	NJXLGBQUOCGYMS-SCSAIBSYSA-N	0	0	179.197	-1.149	10	30		AAEERN
CNC(=N[N+](=O)[O-])NC	34491395	572085311	/nfs/dbraw/zinc/08/53/11/572085311.db2.gz	MXGMWOVBYAQMPV-UHFFFAOYSA-N	0	0	132.123	-1.027	10	30		AAEERN
C#C[C@H](O)[C@@H]1O[C@H](OC)[C@H](O)[C@@H]1O	306476793	572662420	/nfs/dbraw/zinc/66/24/20/572662420.db2.gz	JZALPVKOZUFVNX-RLMOJYMMSA-N	0	0	188.179	-1.926	10	30		AAEERN
CN1CCN(CC=O)[C@@H](CO)C1	250367919	572676424	/nfs/dbraw/zinc/67/64/24/572676424.db2.gz	HAGOCOCQVXTZHQ-MRVPVSSYSA-N	0	0	172.228	-1.206	10	30		AAEERN
OCC#C/C=C\[C@H](O)C#CCO	222495250	572237059	/nfs/dbraw/zinc/23/70/59/572237059.db2.gz	XDCLRGINQGMGBH-ANTNXHBISA-N	0	0	166.176	-1.105	10	30		AAEERN
CN(CC#N)CC(=O)NC(N)=O	45050330	572504020	/nfs/dbraw/zinc/50/40/20/572504020.db2.gz	FITUELWFSZBAKB-UHFFFAOYSA-N	0	0	170.172	-1.363	10	30		AAEERN
C=C1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O	307473630	572518841	/nfs/dbraw/zinc/51/88/41/572518841.db2.gz	RMBYUEIYCAYMIM-JRTVQGFMSA-N	0	0	176.168	-1.415	10	30		AAEERN
N#C[C@@H]1CNCCN1CCC(N)=O	85804300	573156992	/nfs/dbraw/zinc/15/69/92/573156992.db2.gz	IJTSCULOXYNOEQ-SSDOTTSWSA-N	0	0	182.227	-1.341	10	30		AAEERN
COC(=O)C[C@H](O)[C@@H](O)[C@@H](O)C=O	238367931	572635331	/nfs/dbraw/zinc/63/53/31/572635331.db2.gz	WPYIIOBBHVHZHY-KZLJYQGOSA-N	0	0	192.167	-2.169	10	30		AAEERN
C#C[C@@H](C)NS(=O)(=O)CC[NH3+]	307659539	572635390	/nfs/dbraw/zinc/63/53/90/572635390.db2.gz	SZIXCPXHLNREDH-ZCFIWIBFSA-N	0	0	176.241	-1.114	10	30		AAEERN
CC[C@H](O)[C@H](O)[C@@H](O)C=O	238314505	573238651	/nfs/dbraw/zinc/23/86/51/573238651.db2.gz	UEZOSHSWUKFHAQ-ZLUOBGJFSA-N	0	0	148.158	-1.322	10	30		AAEERN
C=CCNC(=O)N1C[C@H](O)[C@@H](O)C1	306407738	572659700	/nfs/dbraw/zinc/65/97/00/572659700.db2.gz	XQZAHNIYRYPVGM-BQBZGAKWSA-N	0	0	186.211	-1.081	10	30		AAEERN
OCC[C@H](O)[C@@H](O)[C@@H](O)CS	307874140	572706668	/nfs/dbraw/zinc/70/66/68/572706668.db2.gz	MDKOYSRMBOGWQN-HCWXCVPCSA-N	0	0	182.241	-1.619	10	30		AAEERN
C[C@](O)(C=O)[C@H](O)[C@@H](O)[C@@H](O)CO	238441711	572718381	/nfs/dbraw/zinc/71/83/81/572718381.db2.gz	CQRIWHZHWKQGQD-YTLHQDLWSA-N	0	0	194.183	-2.989	10	30		AAEERN
Cn1cc(-n2nnc(C#N)c2N)nn1	713471611	572720911	/nfs/dbraw/zinc/72/09/11/572720911.db2.gz	IOPJBXKPIXGXPY-UHFFFAOYSA-N	0	0	190.170	-1.150	10	30		AAEERN
CC(=O)N[C@@H]([C@@H](C)O)[C@@H](O)C=O	238463078	572730061	/nfs/dbraw/zinc/73/00/61/572730061.db2.gz	YKZJWXNJUUALKX-PIYBLCFFSA-N	0	0	175.184	-1.568	10	30		AAEERN
COC(=O)CS(=O)(=O)CC=O	85352267	572733227	/nfs/dbraw/zinc/73/32/27/572733227.db2.gz	WILQUQBDYCWQRR-UHFFFAOYSA-N	0	0	180.181	-1.227	10	30		AAEERN
C=CCNC(=O)[C@H]1CN(C)C(=O)CN1	885851002	757548647	/nfs/dbraw/zinc/54/86/47/757548647.db2.gz	PPFMHAKVOGDJBG-SSDOTTSWSA-N	0	0	197.238	-1.281	10	30		AAEERN
CS(=O)(=O)CC[S@@](=O)CC=O	85352315	572734187	/nfs/dbraw/zinc/73/41/87/572734187.db2.gz	NRHWUYBMFCHIMB-SNVBAGLBSA-N	0	0	198.265	-1.021	10	30		AAEERN
O=C[C@H](O)[C@@](O)(F)C[C@@H](O)CO	308107941	572735876	/nfs/dbraw/zinc/73/58/76/572735876.db2.gz	IRFVZWJTQPLGEI-NGJCXOISSA-N	0	0	182.147	-2.052	10	30		AAEERN
C=CCNC(=O)[C@@H]1CN(C)C(=O)CN1	885851003	757556418	/nfs/dbraw/zinc/55/64/18/757556418.db2.gz	PPFMHAKVOGDJBG-ZETCQYMHSA-N	0	0	197.238	-1.281	10	30		AAEERN
C=C(C[NH2+]C[C@H](O)CO)C(=O)[O-]	236511352	572793944	/nfs/dbraw/zinc/79/39/44/572793944.db2.gz	FVXJENLNHAEKPA-LURJTMIESA-N	0	0	175.184	-1.430	10	30		AAEERN
CC#CC(=O)N[C@@H](CO)C(N)=O	307750638	572798021	/nfs/dbraw/zinc/79/80/21/572798021.db2.gz	KWFKIOKNVWDDBQ-YFKPBYRVSA-N	0	0	170.168	-2.028	10	30		AAEERN
C#CCN(CC(=O)[O-])C(=O)[C@@H](C)[NH3+]	86140343	572872360	/nfs/dbraw/zinc/87/23/60/572872360.db2.gz	JFHGOBLGIHVPNX-ZCFIWIBFSA-N	0	0	184.195	-1.120	10	30		AAEERN
C#CCNC(=O)CC(=O)NCCO	308155898	572872383	/nfs/dbraw/zinc/87/23/83/572872383.db2.gz	AUBGFVOZVLVGHR-UHFFFAOYSA-N	0	0	184.195	-1.766	10	30		AAEERN
C#CCNC(=O)C[C@@H]1NC(=O)NC1=O	1116385774	757600734	/nfs/dbraw/zinc/60/07/34/757600734.db2.gz	BYGQHIVHRVURJD-YFKPBYRVSA-N	0	0	195.178	-1.666	10	30		AAEERN
C[C@@H](C#N)C(=O)N(C)C(CO)CO	308158974	572879689	/nfs/dbraw/zinc/87/96/89/572879689.db2.gz	VODCTEOWPPLHRD-LURJTMIESA-N	0	0	186.211	-1.042	10	30		AAEERN
C=CCNC(=O)CNC(=O)CC(N)=O	1116496854	757611559	/nfs/dbraw/zinc/61/15/59/757611559.db2.gz	VVXKZRAFTNVCCR-UHFFFAOYSA-N	0	0	199.210	-1.720	10	30		AAEERN
C=CCOC[C@@H]1O[C@H](O)[C@H](O)[C@H]1O	308182935	572914084	/nfs/dbraw/zinc/91/40/84/572914084.db2.gz	DGXHOMGQTYEEQX-HSNKUXOKSA-N	0	0	190.195	-1.372	10	30		AAEERN
COCC(=O)N[C@H]1CCN(O)C1=O	1117736768	757630380	/nfs/dbraw/zinc/63/03/80/757630380.db2.gz	AEGMPAVIRKCNQI-YFKPBYRVSA-N	0	0	188.183	-1.261	10	30		AAEERN
COC[C@@H](C(N)=O)N(C)C(=O)CC#N	1117732520	757632714	/nfs/dbraw/zinc/63/27/14/757632714.db2.gz	BSVPLBFNJHATMF-LURJTMIESA-N	0	0	199.210	-1.141	10	30		AAEERN
COCC(=O)N[C@@H]1CCN(O)C1=O	1117736767	757633019	/nfs/dbraw/zinc/63/30/19/757633019.db2.gz	AEGMPAVIRKCNQI-RXMQYKEDSA-N	0	0	188.183	-1.261	10	30		AAEERN
NC(=O)CC(=O)NCC#CCO	1118314118	757666559	/nfs/dbraw/zinc/66/65/59/757666559.db2.gz	MEDATLFTSVVMTP-UHFFFAOYSA-N	0	0	170.168	-2.026	10	30		AAEERN
O=C(NO)[C@@H]1CCS(=O)(=O)C1	70233794	572979705	/nfs/dbraw/zinc/97/97/05/572979705.db2.gz	CFRSYOQQTNBFJT-SCSAIBSYSA-N	0	0	179.197	-1.074	10	30		AAEERN
NNC(=N/O)/C(N)=N/O	104542772	573002738	/nfs/dbraw/zinc/00/27/38/573002738.db2.gz	TXGKCZBESMDLGZ-UHFFFAOYSA-N	0	0	133.111	-2.016	10	30		AAEERN
CS/C(=N\NC(N)=S)NN	104547003	573006035	/nfs/dbraw/zinc/00/60/35/573006035.db2.gz	KAMZKBPDSGYZTK-UHFFFAOYSA-N	0	0	179.274	-1.083	10	30		AAEERN
N#C[C@H](N)c1cn(CCO)nn1	85418882	573011248	/nfs/dbraw/zinc/01/12/48/573011248.db2.gz	FGWSNOUJGLQRGJ-YFKPBYRVSA-N	0	0	167.172	-1.206	10	30		AAEERN
COCC#CC(=O)N[C@H]1CCNC1=O	1118797866	757705870	/nfs/dbraw/zinc/70/58/70/757705870.db2.gz	JBDPCSUZEATWLM-ZETCQYMHSA-N	0	0	196.206	-1.359	10	30		AAEERN
C=C[C@](C)(O)C(=O)N[C@H](C#N)CO	1118770469	757705921	/nfs/dbraw/zinc/70/59/21/757705921.db2.gz	MRUCNDUMRBBYCH-SVRRBLITSA-N	0	0	184.195	-1.076	10	30		AAEERN
C=C[C@](C)(O)C(=O)N[C@@H](C#N)CO	1118770470	757706542	/nfs/dbraw/zinc/70/65/42/757706542.db2.gz	MRUCNDUMRBBYCH-XPUUQOCRSA-N	0	0	184.195	-1.076	10	30		AAEERN
C=C[C@@](C)(O)C(=O)N[C@H](C#N)CO	1118770467	757708555	/nfs/dbraw/zinc/70/85/55/757708555.db2.gz	MRUCNDUMRBBYCH-HTRCEHHLSA-N	0	0	184.195	-1.076	10	30		AAEERN
N#C[C@H](CO)NC(=O)C1(O)CCC1	1118771211	757709840	/nfs/dbraw/zinc/70/98/40/757709840.db2.gz	ZABANGDKXCKPIJ-ZCFIWIBFSA-N	0	0	184.195	-1.098	10	30		AAEERN
C=C[C@@](C)(O)C(=O)N[C@@H](C#N)CO	1118770468	757711289	/nfs/dbraw/zinc/71/12/89/757711289.db2.gz	MRUCNDUMRBBYCH-POYBYMJQSA-N	0	0	184.195	-1.076	10	30		AAEERN
COCC#CC(=O)N[C@@H](C#N)CO	1118712936	757712771	/nfs/dbraw/zinc/71/27/71/757712771.db2.gz	IJUPXAVERNAOPY-ZETCQYMHSA-N	0	0	182.179	-1.363	10	30		AAEERN
C[C@H](CO)NN=Cc1nnn(C)n1	308225442	573019055	/nfs/dbraw/zinc/01/90/55/573019055.db2.gz	DOFGQCKASPQXMV-RXMQYKEDSA-N	0	0	184.203	-1.486	10	30		AAEERN
N#C[C@@H](CO)NC(=O)C1(O)CCC1	1118771210	757713679	/nfs/dbraw/zinc/71/36/79/757713679.db2.gz	ZABANGDKXCKPIJ-LURJTMIESA-N	0	0	184.195	-1.098	10	30		AAEERN
COCC#CC(=O)N[C@H](C#N)CO	1118712932	757714044	/nfs/dbraw/zinc/71/40/44/757714044.db2.gz	IJUPXAVERNAOPY-SSDOTTSWSA-N	0	0	182.179	-1.363	10	30		AAEERN
COC(=O)[C@@H](C#N)C(N)=O	104569330	573019113	/nfs/dbraw/zinc/01/91/13/573019113.db2.gz	NYJBWVBIGMLIEL-VKHMYHEASA-N	0	0	142.114	-1.216	10	30		AAEERN
NN=C(N)C1NC=NC1=O	104569196	573020776	/nfs/dbraw/zinc/02/07/76/573020776.db2.gz	ZZRNVWAXXBLUKM-UHFFFAOYSA-N	0	0	141.134	-1.306	10	30		AAEERN
N#C[C@H](CO)NC(=O)[C@@H]1COC(=O)N1	1118934561	757722757	/nfs/dbraw/zinc/72/27/57/757722757.db2.gz	DZXOJQDAYMFSAB-UHNVWZDZSA-N	0	0	199.166	-1.905	10	30		AAEERN
N#C[C@@H](CO)NC(=O)[C@@H]1COC(=O)N1	1118934562	757725225	/nfs/dbraw/zinc/72/52/25/757725225.db2.gz	DZXOJQDAYMFSAB-WHFBIAKZSA-N	0	0	199.166	-1.905	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@H]1CCC(=O)O1	1119037969	757727630	/nfs/dbraw/zinc/72/76/30/757727630.db2.gz	PVUQEBSPLRZKQT-RNFRBKRXSA-N	0	0	197.190	-1.198	10	30		AAEERN
O=C1CC[C@H](C(=O)NCC#CCO)O1	1119032530	757729131	/nfs/dbraw/zinc/72/91/31/757729131.db2.gz	CWGNHNWAAYZKFI-SSDOTTSWSA-N	0	0	197.190	-1.196	10	30		AAEERN
C#CC(C)(C)NC(=O)C(N)=O	1119101662	757733989	/nfs/dbraw/zinc/73/39/89/757733989.db2.gz	FXXFQCDXHOCKNL-UHFFFAOYSA-N	0	0	154.169	-1.000	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@H]1CCC(=O)O1	1119037968	757734319	/nfs/dbraw/zinc/73/43/19/757734319.db2.gz	PVUQEBSPLRZKQT-NKWVEPMBSA-N	0	0	197.190	-1.198	10	30		AAEERN
O=CCn1cc(F)c(=O)[nH]c1=O	82452398	573041820	/nfs/dbraw/zinc/04/18/20/573041820.db2.gz	QBFZULXEKGVRJE-UHFFFAOYSA-N	0	0	172.115	-1.125	10	30		AAEERN
N#C[C@@H](N)C(N)(C#N)C#N	104585650	573041952	/nfs/dbraw/zinc/04/19/52/573041952.db2.gz	NYTBCLNVTDOUKF-SCSAIBSYSA-N	0	0	135.130	-1.418	10	30		AAEERN
C#CC[C@@H]([NH3+])C(=O)N(C)CC(=O)[O-]	128462420	573042046	/nfs/dbraw/zinc/04/20/46/573042046.db2.gz	FPKIEVPMZPYKHA-ZCFIWIBFSA-N	0	0	184.195	-1.120	10	30		AAEERN
C=C(CO)C(=O)NCCC(=O)NC	308249984	573049882	/nfs/dbraw/zinc/04/98/82/573049882.db2.gz	FATZGUOCPKUOGW-UHFFFAOYSA-N	0	0	186.211	-1.213	10	30		AAEERN
N[C@@H]1CNOC1=O	104595492	573050080	/nfs/dbraw/zinc/05/00/80/573050080.db2.gz	HXFWNTOPXRFARV-UWTATZPHSA-N	0	0	102.093	-1.625	10	30		AAEERN
C#CCCNC(=O)CCNC(=O)CO	1119564190	757789271	/nfs/dbraw/zinc/78/92/71/757789271.db2.gz	QDPOYHFKWSDVSA-UHFFFAOYSA-N	0	0	198.222	-1.376	10	30		AAEERN
C=C[C@@H](O)C(=O)NCCNC(N)=O	1119638761	757797807	/nfs/dbraw/zinc/79/78/07/757797807.db2.gz	WEUPOCZRZBPKAN-RXMQYKEDSA-N	0	0	187.199	-1.682	10	30		AAEERN
C=C[C@H](O)C(=O)NCCNC(N)=O	1119638762	757800257	/nfs/dbraw/zinc/80/02/57/757800257.db2.gz	WEUPOCZRZBPKAN-YFKPBYRVSA-N	0	0	187.199	-1.682	10	30		AAEERN
C=C(C)C[C@@H](CO)NC(=O)C(N)=O	1119683361	757800944	/nfs/dbraw/zinc/80/09/44/757800944.db2.gz	MSCHRAHMTMQBBJ-LURJTMIESA-N	0	0	186.211	-1.085	10	30		AAEERN
C=C(C)C[C@H](CO)NC(=O)C(N)=O	1119683362	757801542	/nfs/dbraw/zinc/80/15/42/757801542.db2.gz	MSCHRAHMTMQBBJ-ZCFIWIBFSA-N	0	0	186.211	-1.085	10	30		AAEERN
C[C@H]1C(=O)NCCN1/C(N)=N/O	82476429	573065384	/nfs/dbraw/zinc/06/53/84/573065384.db2.gz	DKVFDYVXUDDWFQ-BYPYZUCNSA-N	0	0	172.188	-1.489	10	30		AAEERN
C#CC(=O)N[C@H]1C[C@H](C(N)=O)C1	1120077316	757806843	/nfs/dbraw/zinc/80/68/43/757806843.db2.gz	AZGITEUMOCJLLP-IZLXSQMJSA-N	0	0	166.180	-1.000	10	30		AAEERN
O=C[C@H]1NC(=O)O[C@@H]1CO	104617003	573076945	/nfs/dbraw/zinc/07/69/45/573076945.db2.gz	WVMZYLJQYCJGRK-QWWZWVQMSA-N	0	0	145.114	-1.345	10	30		AAEERN
C=C[C@@](C)(O)C(=O)N1CCNNCC1	1122569940	757840336	/nfs/dbraw/zinc/84/03/36/757840336.db2.gz	HFOISUDNTAQXRB-SECBINFHSA-N	0	0	199.254	-1.140	10	30		AAEERN
C=C[C@](C)(O)C(=O)N1CCNNCC1	1122569943	757840984	/nfs/dbraw/zinc/84/09/84/757840984.db2.gz	HFOISUDNTAQXRB-VIFPVBQESA-N	0	0	199.254	-1.140	10	30		AAEERN
COCCNC(=NN)c1cnn(C)n1	308497295	573083953	/nfs/dbraw/zinc/08/39/53/573083953.db2.gz	UCRMDGUWGRWCOY-UHFFFAOYSA-N	0	0	198.230	-1.329	10	30		AAEERN
C#CCO[C@H](C)C(=O)NCC(=O)NC	1124848667	757859750	/nfs/dbraw/zinc/85/97/50/757859750.db2.gz	MHLGOWUWIUXRMH-SSDOTTSWSA-N	0	0	198.222	-1.113	10	30		AAEERN
C#CCO[C@@H](C)C(=O)NCC(=O)NC	1124848668	757860456	/nfs/dbraw/zinc/86/04/56/757860456.db2.gz	MHLGOWUWIUXRMH-ZETCQYMHSA-N	0	0	198.222	-1.113	10	30		AAEERN
N#C[C@H]1C[C@H]1C(=O)NCC(N)=O	1124786859	757860693	/nfs/dbraw/zinc/86/06/93/757860693.db2.gz	XIVPDHGXDMYKLM-RFZPGFLSSA-N	0	0	167.168	-1.252	10	30		AAEERN
C#CCNC(=O)C1(O)COC1	1135315505	757870302	/nfs/dbraw/zinc/87/03/02/757870302.db2.gz	GLEMCSHASQURBA-UHFFFAOYSA-N	0	0	155.153	-1.503	10	30		AAEERN
C=C(CO)C(=O)NCC(=O)NC	1136154637	757872104	/nfs/dbraw/zinc/87/21/04/757872104.db2.gz	IAUKMDVYBFMGMS-UHFFFAOYSA-N	0	0	172.184	-1.603	10	30		AAEERN
C=C(CO)C(=O)N[C@@H]1CC(=O)N(C)C1	1136675540	757873402	/nfs/dbraw/zinc/87/34/02/757873402.db2.gz	ZZFZHZCIHHMJRO-SSDOTTSWSA-N	0	0	198.222	-1.118	10	30		AAEERN
C#CCO[C@@H](C)C(=O)N(C)CC(N)=O	1136221496	757874017	/nfs/dbraw/zinc/87/40/17/757874017.db2.gz	JSQHGWZIAAXTAW-ZETCQYMHSA-N	0	0	198.222	-1.032	10	30		AAEERN
C#CCO[C@H](C)C(=O)N(C)CC(N)=O	1136221495	757874859	/nfs/dbraw/zinc/87/48/59/757874859.db2.gz	JSQHGWZIAAXTAW-SSDOTTSWSA-N	0	0	198.222	-1.032	10	30		AAEERN
N#CCNC(=O)CCNC(=O)CO	1136559904	757874880	/nfs/dbraw/zinc/87/48/80/757874880.db2.gz	UMNPXDZAWUUNIO-UHFFFAOYSA-N	0	0	185.183	-1.875	10	30		AAEERN
C=C(CO)C(=O)NN1CCCNC1=O	1137990825	757881059	/nfs/dbraw/zinc/88/10/59/757881059.db2.gz	GYFSLTOTHAGGPP-UHFFFAOYSA-N	0	0	199.210	-1.019	10	30		AAEERN
N#C[C@H]1C[C@H]1C(=O)NC[C@@H](O)C(N)=O	1139834043	757890517	/nfs/dbraw/zinc/89/05/17/757890517.db2.gz	UTZZHQMDLZZBHA-HSUXUTPPSA-N	0	0	197.194	-1.892	10	30		AAEERN
N#C[C@H]1C[C@H]1C(=O)NC[C@H](O)C(N)=O	1139834047	757892294	/nfs/dbraw/zinc/89/22/94/757892294.db2.gz	UTZZHQMDLZZBHA-PBXRRBTRSA-N	0	0	197.194	-1.892	10	30		AAEERN
N#CCNC(=O)CNC(=O)CC(N)=O	1140177172	757899642	/nfs/dbraw/zinc/89/96/42/757899642.db2.gz	DUGWGNVNEVTHOY-UHFFFAOYSA-N	0	0	198.182	-2.382	10	30		AAEERN
O=CC(=O)/C=C/[C@H](O)CO	114770452	573117793	/nfs/dbraw/zinc/11/77/93/573117793.db2.gz	YSSNFXZGTOLNNX-IPWVHJGXSA-N	0	0	144.126	-1.336	10	30		AAEERN
CN1CC(=O)Nn2c(C#N)nnc21	259601208	573121639	/nfs/dbraw/zinc/12/16/39/573121639.db2.gz	FHVVTHVJXYBXTK-UHFFFAOYSA-N	0	0	178.155	-1.330	10	30		AAEERN
C[C@H](O)C(=O)N[C@@H](C#N)CO	1140739234	757921813	/nfs/dbraw/zinc/92/18/13/757921813.db2.gz	FQPZDYQAUOAZJD-WHFBIAKZSA-N	0	0	158.157	-1.632	10	30		AAEERN
C[C@@H](O)C(=O)N[C@@H](C#N)CO	1140739233	757925094	/nfs/dbraw/zinc/92/50/94/757925094.db2.gz	FQPZDYQAUOAZJD-UHNVWZDZSA-N	0	0	158.157	-1.632	10	30		AAEERN
N#C[C@H](CO)NC(=O)CCC(N)=O	1140743270	757927881	/nfs/dbraw/zinc/92/78/81/757927881.db2.gz	DYCLSPDHMBQDKL-RXMQYKEDSA-N	0	0	185.183	-1.747	10	30		AAEERN
C[C@@H](O)C(=O)N[C@H](C#N)CO	1140739232	757929833	/nfs/dbraw/zinc/92/98/33/757929833.db2.gz	FQPZDYQAUOAZJD-RFZPGFLSSA-N	0	0	158.157	-1.632	10	30		AAEERN
CC(=O)NCC(=O)N[C@H](C#N)CO	1140739870	757931870	/nfs/dbraw/zinc/93/18/70/757931870.db2.gz	UDYQLAWLMFQPKR-ZCFIWIBFSA-N	0	0	185.183	-1.877	10	30		AAEERN
CC(=O)NCC(=O)N[C@@H](C#N)CO	1140739869	757932571	/nfs/dbraw/zinc/93/25/71/757932571.db2.gz	UDYQLAWLMFQPKR-LURJTMIESA-N	0	0	185.183	-1.877	10	30		AAEERN
C[C@H](O)C(=O)N[C@H](C#N)CO	1140739231	757934521	/nfs/dbraw/zinc/93/45/21/757934521.db2.gz	FQPZDYQAUOAZJD-CRCLSJGQSA-N	0	0	158.157	-1.632	10	30		AAEERN
N#C[C@@H](CO)NC(=O)CCC(N)=O	1140743271	757935219	/nfs/dbraw/zinc/93/52/19/757935219.db2.gz	DYCLSPDHMBQDKL-YFKPBYRVSA-N	0	0	185.183	-1.747	10	30		AAEERN
COC(=O)C[C@H](O)[C@@H](O)[C@H](O)C=O	225448280	573163929	/nfs/dbraw/zinc/16/39/29/573163929.db2.gz	WPYIIOBBHVHZHY-HBPOCXIASA-N	0	0	192.167	-2.169	10	30		AAEERN
C#CC(=O)N[C@@H](C)C(=O)NCCO	308300559	573166432	/nfs/dbraw/zinc/16/64/32/573166432.db2.gz	KIBWZBKACUDYST-LURJTMIESA-N	0	0	184.195	-1.767	10	30		AAEERN
CCC(=O)C(=O)Nn1ccnn1	1141249766	757983850	/nfs/dbraw/zinc/98/38/50/757983850.db2.gz	JRUIFPDELUZJCA-RXMQYKEDSA-N	0	0	168.156	-1.105	10	30		AAEERN
N#C[C@H]1CS(=O)(=O)C[C@@H](CO)N1	215080688	573170795	/nfs/dbraw/zinc/17/07/95/573170795.db2.gz	HPIDQNKWYJCXHU-NTSWFWBYSA-N	0	0	190.224	-1.743	10	30		AAEERN
CCC(=O)C(=O)Nn1ccnn1	1141249767	757988882	/nfs/dbraw/zinc/98/88/82/757988882.db2.gz	JRUIFPDELUZJCA-YFKPBYRVSA-N	0	0	168.156	-1.105	10	30		AAEERN
C=C(CO)C(=O)NCc1nc[nH]n1	1142371248	757997158	/nfs/dbraw/zinc/99/71/58/757997158.db2.gz	PFEXWQOSVWYPTA-UHFFFAOYSA-N	0	0	182.183	-1.031	10	30		AAEERN
N#C[C@H]1NC[C@@H](O)C[C@H]1O	104692275	573189129	/nfs/dbraw/zinc/18/91/29/573189129.db2.gz	MDDQKULURNDVFH-KVQBGUIXSA-N	0	0	142.158	-1.406	10	30		AAEERN
N#CCC(=O)N[C@@H]1CNC1=O	142224589	573193061	/nfs/dbraw/zinc/19/30/61/573193061.db2.gz	XLDBQTFOCHMNSP-SCSAIBSYSA-N	0	0	153.141	-1.485	10	30		AAEERN
CN(CC#N)C(=O)Cn1nnc(N)n1	1142761836	758047028	/nfs/dbraw/zinc/04/70/28/758047028.db2.gz	KRAHIVPTXHRKPJ-UHFFFAOYSA-N	0	0	195.186	-1.763	10	30		AAEERN
N#CNC1=N[C@H](O)[C@@H](O)N1	104695918	573194210	/nfs/dbraw/zinc/19/42/10/573194210.db2.gz	UZXYVYPKVZIXFS-PWNYCUMCSA-N	0	0	142.118	-2.347	10	30		AAEERN
N#CCNC(=O)[C@@]1(O)CCOC1	1143315988	758073571	/nfs/dbraw/zinc/07/35/71/758073571.db2.gz	PUBBOZNGJTZMAS-SSDOTTSWSA-N	0	0	170.168	-1.222	10	30		AAEERN
N#CCNC(=O)[C@]1(O)CCOC1	1143315989	758076893	/nfs/dbraw/zinc/07/68/93/758076893.db2.gz	PUBBOZNGJTZMAS-ZETCQYMHSA-N	0	0	170.168	-1.222	10	30		AAEERN
C#CC(=O)N=c1nc[nH]n1C	1143900924	758088141	/nfs/dbraw/zinc/08/81/41/758088141.db2.gz	UGNBAWJRZFRHMP-UHFFFAOYSA-N	0	0	150.141	-1.191	10	30		AAEERN
C#CC(=O)N[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O	1143915712	758098414	/nfs/dbraw/zinc/09/84/14/758098414.db2.gz	JTQFWQGXFMZRKE-GCXDCGAKSA-N	0	0	199.206	-2.162	10	30		AAEERN
CN[C@@H](C=O)[C@H](O)C=O	104705879	573208278	/nfs/dbraw/zinc/20/82/78/573208278.db2.gz	OSSXWJARYXRGCO-CRCLSJGQSA-N	0	0	131.131	-1.667	10	30		AAEERN
C[C@H](NC(N)=O)C(=O)N(C)CC=O	714647244	573208379	/nfs/dbraw/zinc/20/83/79/573208379.db2.gz	HZHYTFLMJJLIGE-YFKPBYRVSA-N	0	0	187.199	-1.300	10	30		AAEERN
C[C@H](NC(=O)[C@H]([NH3+])CS)C(=O)[O-]	50027488	573223987	/nfs/dbraw/zinc/22/39/87/573223987.db2.gz	HAYVTMHUNMMXCV-IUYQGCFVSA-N	0	0	192.240	-1.167	10	30	endogenous,in-man	AAEERN
O=C[C@]1(O)OC[C@H](O)[C@H](O)[C@H]1O	104861776	573226733	/nfs/dbraw/zinc/22/67/33/573226733.db2.gz	YOWZFXGYLFJKGZ-AZGQCCRYSA-N	0	0	178.140	-3.013	10	30		AAEERN
CO[C@@H](C=O)[C@@H](O)[C@@H](O)[C@H](O)CO	115988576	573234749	/nfs/dbraw/zinc/23/47/49/573234749.db2.gz	QRAXLHLYZJCAKB-JRTVQGFMSA-N	0	0	194.183	-2.725	10	30		AAEERN
C[C@@H]1CN(C)CC1=NNCC(N)=O	308320961	573243456	/nfs/dbraw/zinc/24/34/56/573243456.db2.gz	BBKROVZIHXIOCM-ZCFIWIBFSA-N	0	0	184.243	-1.001	10	30		AAEERN
O=CCN1CCS(=O)(=O)CC1	105285943	573246806	/nfs/dbraw/zinc/24/68/06/573246806.db2.gz	VPYNGWQTYXDIPK-UHFFFAOYSA-N	0	0	177.225	-1.084	10	30		AAEERN
C[C@@H](O)[C@@]1(O)CCC(=O)C1=O	105580168	573272972	/nfs/dbraw/zinc/27/29/72/573272972.db2.gz	NEVXRVUNMDEPDG-PIYBLCFFSA-N	0	0	158.153	-1.402	10	30		AAEERN
CO[C@@H]1CO[C@@H]([C@@H](O)C=O)[C@@H]1O	238331193	573275456	/nfs/dbraw/zinc/27/54/56/573275456.db2.gz	OQZCBRVQWIUOJU-WNJXEPBRSA-N	0	0	176.168	-1.679	10	30		AAEERN
N#CC1(NCCO)CNC1	86161380	573276168	/nfs/dbraw/zinc/27/61/68/573276168.db2.gz	IADVBBPPRZBMJZ-UHFFFAOYSA-N	0	0	141.174	-1.566	10	30		AAEERN
Cn1cnc(C(=O)NC/C(N)=N/O)c1	236083745	573281879	/nfs/dbraw/zinc/28/18/79/573281879.db2.gz	GBEMJNKZSOSEKD-UHFFFAOYSA-N	0	0	197.198	-1.104	10	30		AAEERN
N#C[C@@H](N)CN1C(=O)[C@H]2C[C@H]2C1=O	82924095	573285081	/nfs/dbraw/zinc/28/50/81/573285081.db2.gz	ZDVLMYNKCWWUJG-PBXRRBTRSA-N	0	0	179.179	-1.158	10	30		AAEERN
O=CC[C@H](O)CO	116442919	573286283	/nfs/dbraw/zinc/28/62/83/573286283.db2.gz	CQSYGAZTCJHVFE-BYPYZUCNSA-N	0	0	104.105	-1.071	10	30		AAEERN
COCC(C=O)(CO)CO	238325480	573293896	/nfs/dbraw/zinc/29/38/96/573293896.db2.gz	BIPUNKDSBWFPTE-UHFFFAOYSA-N	0	0	148.158	-1.197	10	30		AAEERN
N=NC(N)NCC(=O)NC1CC1	82955497	573323643	/nfs/dbraw/zinc/32/36/43/573323643.db2.gz	SEJHIBIZYINFIL-UHFFFAOYSA-N	0	0	171.204	-1.957	10	30		AAEERN
C[C@H](O)CNC(N)N=N	82955462	573323976	/nfs/dbraw/zinc/32/39/76/573323976.db2.gz	PFDKAAZVEDOTEV-VKHMYHEASA-N	0	0	132.167	-1.855	10	30		AAEERN
Cc1noc(CNC(N)N=N)n1	82955560	573324021	/nfs/dbraw/zinc/32/40/21/573324021.db2.gz	XVMMBJWZVCHMDT-UHFFFAOYSA-N	0	0	170.176	-1.344	10	30		AAEERN
C[C@H](NC(N)N=N)C(N)=O	82955493	573324147	/nfs/dbraw/zinc/32/41/47/573324147.db2.gz	QTBAOPRQOSJFJK-REOHCLBHSA-N	0	0	145.166	-2.362	10	30		AAEERN
N=NC(N)N1CCn2cnnc2C1	82956043	573328081	/nfs/dbraw/zinc/32/80/81/573328081.db2.gz	OFYMHEYXELGGGA-UHFFFAOYSA-N	0	0	181.203	-1.718	10	30		AAEERN
N=NC(N)NCCc1nnc[nH]1	82956035	573328190	/nfs/dbraw/zinc/32/81/90/573328190.db2.gz	ZAMHKWWMRJCSFM-UHFFFAOYSA-N	0	0	169.192	-1.875	10	30		AAEERN
N=NC(N)NC[C@H]1CCC(=O)N1	82956020	573328406	/nfs/dbraw/zinc/32/84/06/573328406.db2.gz	YDRNZFXSSKCKGQ-SCSAIBSYSA-N	0	0	171.204	-1.957	10	30		AAEERN
C[C@@H](CO)n1ccnn1	642815388	573351878	/nfs/dbraw/zinc/35/18/78/573351878.db2.gz	OTRVWJVHWHSXRO-YFKPBYRVSA-N	0	0	127.147	-1.390	10	30		AAEERN
C[C@@H](O)c1noc(-c2ccon2)n1	642815708	573364045	/nfs/dbraw/zinc/36/40/45/573364045.db2.gz	RLQBZUZVONQETN-JGTYQTGESA-N	0	0	181.151	-1.035	10	30		AAEERN
N#CCCNC(=O)CON	86335399	573373286	/nfs/dbraw/zinc/37/32/86/573373286.db2.gz	RWGVODBPZVDABG-UHFFFAOYSA-N	0	0	143.146	-1.093	10	30		AAEERN
Cn1nncc1C=NNCC(N)=O	308376365	573374170	/nfs/dbraw/zinc/37/41/70/573374170.db2.gz	NXUWUTDTTFDAOY-UHFFFAOYSA-N	0	0	182.187	-1.776	10	30		AAEERN
C#CCN(CC#N)C(=O)CC(N)=O	308378467	573374289	/nfs/dbraw/zinc/37/42/89/573374289.db2.gz	OZFCSLOJEMOZHZ-UHFFFAOYSA-N	0	0	179.179	-1.153	10	30		AAEERN
CO[C@@H](CCO)[C@@H](O)C=O	238377517	573389478	/nfs/dbraw/zinc/38/94/78/573389478.db2.gz	URAGXLZKPQIIKA-WDSKDSINSA-N	0	0	148.158	-1.056	10	30		AAEERN
CO[C@@H](O)C#CCOC(=O)C#CCO	238386759	573395669	/nfs/dbraw/zinc/39/56/69/573395669.db2.gz	UCVRBIHFKSFJOK-MRVPVSSYSA-N	0	0	198.174	-1.507	10	30		AAEERN
NC(=O)[C@@H]1COCCN1CCC=O	129840920	573396155	/nfs/dbraw/zinc/39/61/55/573396155.db2.gz	BWMAISVUQPNPFY-ZETCQYMHSA-N	0	0	186.211	-1.239	10	30		AAEERN
C[C@H](CC#N)NC(=O)[C@@H](N)CC(N)=O	50392219	573401298	/nfs/dbraw/zinc/40/12/98/573401298.db2.gz	QYYCCTCFPGTYRG-RITPCOANSA-N	0	0	198.226	-1.393	10	30		AAEERN
COC[C@H](O)[C@H](O)C=O	238380786	573405265	/nfs/dbraw/zinc/40/52/65/573405265.db2.gz	DKECSTUFCCTWLZ-UHNVWZDZSA-N	0	0	134.131	-1.447	10	30		AAEERN
C#CCN(C)C(=O)[C@@H](N)CC(N)=O	129990212	573423556	/nfs/dbraw/zinc/42/35/56/573423556.db2.gz	FOXYLJAXFHCCAR-LURJTMIESA-N	0	0	183.211	-1.719	10	30		AAEERN
NC(=O)Nc1n[nH]cc1C(N)=NO	86456478	573436236	/nfs/dbraw/zinc/43/62/36/573436236.db2.gz	LASMOUAAMZRSGS-UHFFFAOYSA-N	0	0	184.159	-1.005	10	30		AAEERN
CC(C)NC(=O)CNC/C(N)=N/O	70605701	571687157	/nfs/dbraw/zinc/68/71/57/571687157.db2.gz	IGFLUOMLYRMUMC-UHFFFAOYSA-N	0	0	188.231	-1.153	10	30		AAEERN
CO[C@H](CC=O)[C@@H](O)CO	39204642	571909143	/nfs/dbraw/zinc/90/91/43/571909143.db2.gz	VNQBHMVCQRZWSL-NTSWFWBYSA-N	0	0	148.158	-1.056	10	30		AAEERN
O[C@H]1[C@@H](O)[C@@H](O)[C@@H](CS)O[C@H]1O	40457132	571954310	/nfs/dbraw/zinc/95/43/10/571954310.db2.gz	OMLRWUJGVBOYQP-QBFJYBIGSA-N	0	0	196.224	-2.284	10	30		AAEERN
CN1C(=O)NC=C([N+](=O)[O-])[C@H]1O	687757349	571954337	/nfs/dbraw/zinc/95/43/37/571954337.db2.gz	XWTVQXBKPBLELL-SCSAIBSYSA-N	0	0	173.128	-1.219	10	30		AAEERN
CC(=O)NC1=C[C@@H](O)[C@H]2O[C@H]2C1=O	141723323	573471907	/nfs/dbraw/zinc/47/19/07/573471907.db2.gz	ROYHAMHLVIVHPH-NJUXHZRNSA-N	0	0	183.163	-1.283	10	30		AAEERN
[NH3+][C@H](C[C@@H](O)C=O)C(=O)[O-]	13542183	571988508	/nfs/dbraw/zinc/98/85/08/571988508.db2.gz	XCXUZPXOFFRGGP-QWWZWVQMSA-N	0	0	147.130	-1.652	10	30		AAEERN
OC[C@@H](O)CO[C@H](CO)CS	114041437	571988629	/nfs/dbraw/zinc/98/86/29/571988629.db2.gz	JFMYSCQPLCABDF-PHDIDXHHSA-N	0	0	182.241	-1.353	10	30		AAEERN
CS(=O)(=O)NCCNCC#N	35797816	572036535	/nfs/dbraw/zinc/03/65/35/572036535.db2.gz	QMGRWGVRBKLCKI-UHFFFAOYSA-N	0	0	177.229	-1.351	10	30		AAEERN
NC(CCO)=NO[C@@H]1CCNC1=O	308393115	573493745	/nfs/dbraw/zinc/49/37/45/573493745.db2.gz	ZXBCTYIXIKRDPB-RXMQYKEDSA-N	0	0	187.199	-1.454	10	30		AAEERN
Cn1nnc(CC=O)n1	222687184	573493888	/nfs/dbraw/zinc/49/38/88/573493888.db2.gz	UVTWPUSNPBUGMF-UHFFFAOYSA-N	0	0	126.119	-1.049	10	30		AAEERN
C#C[C@@H]1[C@H]2CO[C@H](O2)[C@H](O)[C@H]1O	34827858	572111560	/nfs/dbraw/zinc/11/15/60/572111560.db2.gz	URCWAACYNOXNHE-JAJWTYFOSA-N	0	0	170.164	-1.287	10	30		AAEERN
C#C[C@@]1(O)[C@@H](CO)O[C@H](OC)[C@@H]1O	307152184	572378184	/nfs/dbraw/zinc/37/81/84/572378184.db2.gz	XIQBRXSLCKCGAM-VGRMVHKJSA-N	0	0	188.179	-1.925	10	30		AAEERN
CN(C/C(N)=N/O)C(N)=O	45061219	572504654	/nfs/dbraw/zinc/50/46/54/572504654.db2.gz	VGXFTMFFTYMKTD-UHFFFAOYSA-N	0	0	146.150	-1.257	10	30		AAEERN
C=C(C)[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O	307469310	572504713	/nfs/dbraw/zinc/50/47/13/572504713.db2.gz	NAMNWDDKNYGUDO-YQXRAVKXSA-N	0	0	190.195	-1.638	10	30		AAEERN
C#C[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	307420062	572535302	/nfs/dbraw/zinc/53/53/02/572535302.db2.gz	ZAEJKEDRBYAUHS-SHGPDSBTSA-N	0	0	188.179	-2.538	10	30		AAEERN
C[NH+](C)[C@H](CO)[C@H](O)[C@@H](O)C=O	238296582	572537234	/nfs/dbraw/zinc/53/72/34/572537234.db2.gz	HGFVQPOMKAJGBF-VQVTYTSYSA-N	0	0	177.200	-2.170	10	30		AAEERN
C#CCON[C@H]1COC[C@@H]1O	306414184	572663209	/nfs/dbraw/zinc/66/32/09/572663209.db2.gz	NTJBGSPJUZXNFD-BQBZGAKWSA-N	0	0	157.169	-1.100	10	30		AAEERN
CO[C@H](CO)O[C@@H](C=O)CO	238404539	572676770	/nfs/dbraw/zinc/67/67/70/572676770.db2.gz	NADQATXRKLLHKU-WDSKDSINSA-N	0	0	164.157	-1.472	10	30		AAEERN
C#C[C@H](O)[C@@H](O)[C@H](O)C=C	306503547	572678150	/nfs/dbraw/zinc/67/81/50/572678150.db2.gz	WFXISXILEQPPMZ-RRKCRQDMSA-N	0	0	142.154	-1.112	10	30		AAEERN
C#C[C@@](CO)(OC)[C@@H](O)CO	307656806	572680686	/nfs/dbraw/zinc/68/06/86/572680686.db2.gz	QWJRZTBKUDWDRO-BQBZGAKWSA-N	0	0	160.169	-1.650	10	30		AAEERN
O=C([O-])C#CCNC(=O)[C@H]1CC[NH2+]C1	717471557	573536427	/nfs/dbraw/zinc/53/64/27/573536427.db2.gz	FOEWYUBIJAOKFA-ZETCQYMHSA-N	0	0	196.206	-1.200	10	30		AAEERN
C=CCNC(=O)C[NH2+]CC(=O)N(C)C	308628451	573549222	/nfs/dbraw/zinc/54/92/22/573549222.db2.gz	XYLZPOPXEJVLDY-UHFFFAOYSA-N	0	0	199.254	-1.034	10	30		AAEERN
C[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1O[C@@H]1C	308116582	572761314	/nfs/dbraw/zinc/76/13/14/572761314.db2.gz	AMMSSLHSJPDCCL-DPCUATEDSA-N	0	0	192.211	-1.763	10	30		AAEERN
CNC(=O)C[C@@H](C#N)NCCCO	85624673	572777884	/nfs/dbraw/zinc/77/78/84/572777884.db2.gz	IEGFSMIJZXIJAY-ZETCQYMHSA-N	0	0	185.227	-1.013	10	30		AAEERN
COC(=O)[C@H](O)CN(C)CC#N	307928505	572777032	/nfs/dbraw/zinc/77/70/32/572777032.db2.gz	ALUJIQFHVXNZQX-ZCFIWIBFSA-N	0	0	172.184	-1.024	10	30		AAEERN
N#Cc1c(CO)no[n+]1[O-]	117852559	572795360	/nfs/dbraw/zinc/79/53/60/572795360.db2.gz	DASQMLMHZPGKPG-UHFFFAOYSA-N	0	0	141.086	-1.328	10	30		AAEERN
Nc1nc(N)nc(N=C[C@H](O)CO)n1	308622822	573562989	/nfs/dbraw/zinc/56/29/89/573562989.db2.gz	HCZXXIOKJPBAMQ-VKHMYHEASA-N	0	0	198.186	-1.909	10	30		AAEERN
C#CC(=O)N1CC[C@H](O)[C@@H](CO)C1	306964747	572844965	/nfs/dbraw/zinc/84/49/65/572844965.db2.gz	JGVJSYRTIVJARU-SFYZADRCSA-N	0	0	183.207	-1.179	10	30		AAEERN
C=C1C(=O)OC[C@@H](O)[C@@H]1O	306925873	572856979	/nfs/dbraw/zinc/85/69/79/572856979.db2.gz	NVQJWJWXPQJYDA-RFZPGFLSSA-N	0	0	144.126	-1.179	10	30		AAEERN
C[C@H](O)[C@H](O)[C@@H](O)[C@@H](F)C=O	238420903	572857093	/nfs/dbraw/zinc/85/70/93/572857093.db2.gz	SQTFKIKSQNCWGJ-BXKVDMCESA-N	0	0	166.148	-1.374	10	30		AAEERN
CCOC[C@H](O)[C@@H](O)[C@H](O)C=O	307965651	572867486	/nfs/dbraw/zinc/86/74/86/572867486.db2.gz	QVIVWBLZWKDMJS-VQVTYTSYSA-N	0	0	178.184	-1.696	10	30		AAEERN
Cn1c(C#N)c(C#N)c(=O)n(C)c1=O	75579487	572872473	/nfs/dbraw/zinc/87/24/73/572872473.db2.gz	BRVURFQBRQVWHR-UHFFFAOYSA-N	0	0	190.162	-1.173	10	30		AAEERN
C#CCNC(=O)N(C)CC(N)=O	307969457	572890102	/nfs/dbraw/zinc/89/01/02/572890102.db2.gz	FVXAHSZJOAPOSE-UHFFFAOYSA-N	0	0	169.184	-1.254	10	30		AAEERN
C=C[C@H](O)[C@@H](O)[C@@H](CO)NC(C)=O	238139570	572941417	/nfs/dbraw/zinc/94/14/17/572941417.db2.gz	HDZULCPRXMTDNV-CSMHCCOUSA-N	0	0	189.211	-1.609	10	30		AAEERN
N#CCNC(=O)C(=O)NC1(CO)CC1	126555364	573583591	/nfs/dbraw/zinc/58/35/91/573583591.db2.gz	IZLBTYIEDVJGTE-UHFFFAOYSA-N	0	0	197.194	-1.733	10	30		AAEERN
CC(=O)ON=C(C(N)=O)C(N)=O	238176539	572968548	/nfs/dbraw/zinc/96/85/48/572968548.db2.gz	CYGIOUGHJGEKMS-UHFFFAOYSA-N	0	0	173.128	-2.124	10	30		AAEERN
CCNC(=O)NC(=O)[C@@H](C#N)NC=O	238241515	572999012	/nfs/dbraw/zinc/99/90/12/572999012.db2.gz	BVTILHSDMXTEEL-RXMQYKEDSA-N	0	0	198.182	-1.530	10	30		AAEERN
CNC(N=N)NO	104563293	573014473	/nfs/dbraw/zinc/01/44/73/573014473.db2.gz	MDLTUWODWJSBRK-UHFFFAOYSA-N	0	0	104.113	-1.586	10	30		AAEERN
NC1=CC(=O)C(=O)C(N)=C1	104561595	573014592	/nfs/dbraw/zinc/01/45/92/573014592.db2.gz	UPDXFTQXKDECHV-UHFFFAOYSA-N	0	0	138.126	-1.177	10	30		AAEERN
C[C@@H](C#N)NC(CO)CO	83695561	573593878	/nfs/dbraw/zinc/59/38/78/573593878.db2.gz	PDQSKVAASCRCDG-YFKPBYRVSA-N	0	0	144.174	-1.159	10	30		AAEERN
CON=C(N)NC#N	104593559	573051409	/nfs/dbraw/zinc/05/14/09/573051409.db2.gz	IWUJQQQSTNZMGG-UHFFFAOYSA-N	0	0	114.108	-1.067	10	30		AAEERN
NC(=O)N=C(N)NC=O	104594091	573051537	/nfs/dbraw/zinc/05/15/37/573051537.db2.gz	PMGSUDGTDUFWCI-UHFFFAOYSA-N	0	0	130.107	-1.874	10	30		AAEERN
N/C(=N\O)N1CCN2C(=O)CC[C@@H]2C1	123523023	573051659	/nfs/dbraw/zinc/05/16/59/573051659.db2.gz	OVOGWDGQOOCXRB-ZCFIWIBFSA-N	0	0	198.226	-1.003	10	30		AAEERN
NC(=O)NCC(=O)NO	104594611	573051750	/nfs/dbraw/zinc/05/17/50/573051750.db2.gz	CQDTYIDYVCSYAA-UHFFFAOYSA-N	0	0	133.107	-1.840	10	30		AAEERN
COc1nccnc1[C@H](O)C=O	642817535	573593956	/nfs/dbraw/zinc/59/39/56/573593956.db2.gz	JCOSOKHWKWQBAK-RXMQYKEDSA-N	0	0	168.152	-1.527	10	30		AAEERN
COC(=O)C(=CO)NC=O	104609640	573069089	/nfs/dbraw/zinc/06/90/89/573069089.db2.gz	DDUKOKUCBCDGIR-SCSAIBSYSA-N	0	0	145.114	-1.527	10	30		AAEERN
N#CNC1=NCCC(=O)N1	104608434	573069249	/nfs/dbraw/zinc/06/92/49/573069249.db2.gz	MZZVKEYCTMYUJU-UHFFFAOYSA-N	0	0	138.130	-1.067	10	30		AAEERN
N/C(=N\O)N[C@@H]1CCC(=O)NC1	82516232	573088100	/nfs/dbraw/zinc/08/81/00/573088100.db2.gz	VAUIVZHHBNBMFS-SCSAIBSYSA-N	0	0	172.188	-1.442	10	30		AAEERN
N/C(=N\O)N[C@H]1CCC(=O)NC1	82516233	573088406	/nfs/dbraw/zinc/08/84/06/573088406.db2.gz	VAUIVZHHBNBMFS-BYPYZUCNSA-N	0	0	172.188	-1.442	10	30		AAEERN
C#CC[C@H](N[C@@H](C)C(N)=O)C(N)=O	308259290	573091203	/nfs/dbraw/zinc/09/12/03/573091203.db2.gz	MPGSGCIAPSTTMK-WDSKDSINSA-N	0	0	183.211	-1.673	10	30		AAEERN
C#CC[C@@H](N[C@@H](C)C(N)=O)C(N)=O	308259286	573092672	/nfs/dbraw/zinc/09/26/72/573092672.db2.gz	MPGSGCIAPSTTMK-NTSWFWBYSA-N	0	0	183.211	-1.673	10	30		AAEERN
CC[C@@H](O)[C@H](O)[C@@H](O)C=O	238279765	573106873	/nfs/dbraw/zinc/10/68/73/573106873.db2.gz	UEZOSHSWUKFHAQ-SRQIZXRXSA-N	0	0	148.158	-1.322	10	30		AAEERN
N#C[C@@H](C(N)=O)C(N)=S	104649692	573118373	/nfs/dbraw/zinc/11/83/73/573118373.db2.gz	PMCYWCGNUVBAKL-REOHCLBHSA-N	0	0	143.171	-1.102	10	30		AAEERN
C#CC(=O)N[C@H](CCOC)C(N)=O	308280085	573135070	/nfs/dbraw/zinc/13/50/70/573135070.db2.gz	XIMBUBGJEPGQSJ-ZCFIWIBFSA-N	0	0	184.195	-1.374	10	30		AAEERN
C[C@@](N)(C#N)C(N)=O	104659176	573137908	/nfs/dbraw/zinc/13/79/08/573137908.db2.gz	DFWPREUTILPHQS-SCSAIBSYSA-N	0	0	113.120	-1.287	10	30		AAEERN
CNC(=[NH2+])N(O)S(=O)(=O)[O-]	238310277	573195489	/nfs/dbraw/zinc/19/54/89/573195489.db2.gz	HIFWEPHHTPQOOK-UHFFFAOYSA-O	0	0	170.170	-2.275	10	30		AAEERN
N#CNC1=N[C@H](O)[C@H](O)N1	104695909	573195863	/nfs/dbraw/zinc/19/58/63/573195863.db2.gz	UZXYVYPKVZIXFS-WSOKHJQSSA-N	0	0	142.118	-2.347	10	30		AAEERN
CC(=O)NC(=N)N/N=C(C)/C=N/N	105133015	573236805	/nfs/dbraw/zinc/23/68/05/573236805.db2.gz	TTXXZZRPIXKPOR-FSCUZGFYSA-N	0	0	184.203	-1.033	10	30		AAEERN
CNN=Cc1c[nH]c(=O)[nH]c1=O	238316004	573244551	/nfs/dbraw/zinc/24/45/51/573244551.db2.gz	QAXFWVKAKYKPFH-YCRREMRBSA-N	0	0	168.156	-1.384	10	30		AAEERN
COC[C@@H](O)[C@@H](O)CC=O	116044301	573244645	/nfs/dbraw/zinc/24/46/45/573244645.db2.gz	PJKJKVYFFSJEMU-NTSWFWBYSA-N	0	0	148.158	-1.056	10	30		AAEERN
C[C@H]1CN(C)CC1=NNCC(N)=O	308320960	573244043	/nfs/dbraw/zinc/24/40/43/573244043.db2.gz	BBKROVZIHXIOCM-LURJTMIESA-N	0	0	184.243	-1.001	10	30		AAEERN
CN1C(NC#N)=NCCS1(=O)=O	238316571	573250657	/nfs/dbraw/zinc/25/06/57/573250657.db2.gz	SKYLLJORKRRTEU-UHFFFAOYSA-N	0	0	188.212	-1.312	10	30		AAEERN
N#CC1(N)CNC1	86161300	573277500	/nfs/dbraw/zinc/27/75/00/573277500.db2.gz	HHNSYFWJUOLNEN-UHFFFAOYSA-N	0	0	97.121	-1.189	10	30		AAEERN
CO[C@@H]1CO[C@H]([C@@H](O)C=O)[C@@H]1O	238331445	573277516	/nfs/dbraw/zinc/27/75/16/573277516.db2.gz	OQZCBRVQWIUOJU-BDVNFPICSA-N	0	0	176.168	-1.679	10	30		AAEERN
N#CC1(NCCCO)CNC1	86161381	573277844	/nfs/dbraw/zinc/27/78/44/573277844.db2.gz	PLVLAMXRZGUWKL-UHFFFAOYSA-N	0	0	155.201	-1.176	10	30		AAEERN
CNC(=O)NC(=O)[C@H](C#N)NC=O	238345499	573313144	/nfs/dbraw/zinc/31/31/44/573313144.db2.gz	PYOYMCOZFQRLQK-BYPYZUCNSA-N	0	0	184.155	-1.920	10	30		AAEERN
CNC(=O)NC(=O)[C@@H](C#N)NC=O	238346571	573313046	/nfs/dbraw/zinc/31/30/46/573313046.db2.gz	PYOYMCOZFQRLQK-SCSAIBSYSA-N	0	0	184.155	-1.920	10	30		AAEERN
COC[C@@H](C)NC(N)N=N	82955427	573322491	/nfs/dbraw/zinc/32/24/91/573322491.db2.gz	AWUNNGAUCVMRSZ-SCSAIBSYSA-N	0	0	146.194	-1.201	10	30		AAEERN
N=NC(N)NCc1cn[nH]c1	82955562	573322539	/nfs/dbraw/zinc/32/25/39/573322539.db2.gz	APFXUDPAHWPKHU-UHFFFAOYSA-N	0	0	154.177	-1.312	10	30		AAEERN
C[C@H](CO)NC(N)N=N	82955467	573322583	/nfs/dbraw/zinc/32/25/83/573322583.db2.gz	IPMAILAYAXZASH-GSVOUGTGSA-N	0	0	132.167	-1.855	10	30		AAEERN
N=NC(N)NC1CCC(C(N)=O)CC1	82955592	573322641	/nfs/dbraw/zinc/32/26/41/573322641.db2.gz	ZLOKBXBWNHKJBX-UHFFFAOYSA-N	0	0	199.258	-1.192	10	30		AAEERN
Cc1n[nH]cc1CNC(N)N=N	82955559	573322653	/nfs/dbraw/zinc/32/26/53/573322653.db2.gz	NSLHULJXELFHBV-UHFFFAOYSA-N	0	0	168.204	-1.004	10	30		AAEERN
C[C@H]1CC[C@@H](C(N)=O)CN1C(N)N=N	82955311	573322786	/nfs/dbraw/zinc/32/27/86/573322786.db2.gz	KEQBNVRYMCAKNU-NTSWFWBYSA-N	0	0	199.258	-1.239	10	30		AAEERN
C[C@@H]1CC[C@H](C(N)=O)CN1C(N)N=N	82955308	573322794	/nfs/dbraw/zinc/32/27/94/573322794.db2.gz	KEQBNVRYMCAKNU-RITPCOANSA-N	0	0	199.258	-1.239	10	30		AAEERN
C[C@H](NC(N)N=N)c1nncn1C	82955537	573322827	/nfs/dbraw/zinc/32/28/27/573322827.db2.gz	HFHJETPSYFQJPZ-BYPYZUCNSA-N	0	0	183.219	-1.346	10	30		AAEERN
C[C@@H](CO)NC(N)N=N	82955466	573322857	/nfs/dbraw/zinc/32/28/57/573322857.db2.gz	IPMAILAYAXZASH-VKHMYHEASA-N	0	0	132.167	-1.855	10	30		AAEERN
N=NC(N)NC[C@@H]1COCCO1	82955571	573322873	/nfs/dbraw/zinc/32/28/73/573322873.db2.gz	LLZGDSPJZYTKGD-RXMQYKEDSA-N	0	0	174.204	-1.820	10	30		AAEERN
C[C@@H](NC(N)N=N)c1nncn1C	82955538	573322886	/nfs/dbraw/zinc/32/28/86/573322886.db2.gz	HFHJETPSYFQJPZ-SCSAIBSYSA-N	0	0	183.219	-1.346	10	30		AAEERN
N=NC(N)NC[C@H]1COCCO1	82955572	573322893	/nfs/dbraw/zinc/32/28/93/573322893.db2.gz	LLZGDSPJZYTKGD-YFKPBYRVSA-N	0	0	174.204	-1.820	10	30		AAEERN
N=NC(N)N[C@@H]1CCCNC1=O	82955536	573323026	/nfs/dbraw/zinc/32/30/26/573323026.db2.gz	YJWYOMGYBZLIMH-SCSAIBSYSA-N	0	0	171.204	-1.957	10	30		AAEERN
N=NC(N)NCCn1ccnc1	82955611	573323084	/nfs/dbraw/zinc/32/30/84/573323084.db2.gz	GUWZHHPWWOBXEE-UHFFFAOYSA-N	0	0	168.204	-1.339	10	30		AAEERN
COCCN(C)C(N)N=N	82955262	573323217	/nfs/dbraw/zinc/32/32/17/573323217.db2.gz	METBASGBKQUICS-UHFFFAOYSA-N	0	0	146.194	-1.247	10	30		AAEERN
[NH3+][C@H](CCC(=O)[O-])C(=O)NO	82962592	573337191	/nfs/dbraw/zinc/33/71/91/573337191.db2.gz	BSXJLFQCFQUUQC-GSVOUGTGSA-N	0	0	162.145	-1.316	10	30		AAEERN
CS(=O)(=O)OC(CO)CO	117636119	573356634	/nfs/dbraw/zinc/35/66/34/573356634.db2.gz	IVIGUDXGIRAXFR-UHFFFAOYSA-N	0	0	170.186	-1.684	10	30		AAEERN
C[C@H](NCCNC(N)=O)/C(N)=N/O	132961504	573356650	/nfs/dbraw/zinc/35/66/50/573356650.db2.gz	YXUJIGCRYNUUMX-BYPYZUCNSA-N	0	0	189.219	-1.621	10	30		AAEERN
C[C@@H](NCCNC(N)=O)/C(N)=N/O	132961707	573356209	/nfs/dbraw/zinc/35/62/09/573356209.db2.gz	YXUJIGCRYNUUMX-SCSAIBSYSA-N	0	0	189.219	-1.621	10	30		AAEERN
N#CCNC(=O)CC[C@@H]([NH3+])C(=O)[O-]	238650676	573361471	/nfs/dbraw/zinc/36/14/71/573361471.db2.gz	QPDGZNLDIUMURI-RXMQYKEDSA-N	0	0	185.183	-1.182	10	30		AAEERN
CNC(=O)CNC(=O)C(C#N)=NOC	308369094	573363693	/nfs/dbraw/zinc/36/36/93/573363693.db2.gz	OKTOHYXZEPNPPK-UHFFFAOYSA-N	0	0	198.182	-1.625	10	30		AAEERN
CNS(=O)(=O)N(C)CC=O	714682433	573368267	/nfs/dbraw/zinc/36/82/67/573368267.db2.gz	SAOQQUZYTRLTPN-UHFFFAOYSA-N	0	0	166.202	-1.419	10	30		AAEERN
CO[C@H](C)C(=O)N[C@H](C#N)C(N)=O	308371201	573382578	/nfs/dbraw/zinc/38/25/78/573382578.db2.gz	QHIRODGAKMXGLS-RFZPGFLSSA-N	0	0	185.183	-1.485	10	30		AAEERN
CNC(=O)CNC(=O)CNCCC#N	308566942	573383095	/nfs/dbraw/zinc/38/30/95/573383095.db2.gz	AZGVLQLADGZMDW-UHFFFAOYSA-N	0	0	198.226	-1.648	10	30		AAEERN
CS(=O)(=O)OCCNC=O	238374371	573383514	/nfs/dbraw/zinc/38/35/14/573383514.db2.gz	MBYKBYBDPCXYQU-UHFFFAOYSA-N	0	0	167.186	-1.291	10	30		AAEERN
CS(=O)(=O)OCC[C@H](O)CO	238374560	573383633	/nfs/dbraw/zinc/38/36/33/573383633.db2.gz	DHYUMTQFKWJIFQ-YFKPBYRVSA-N	0	0	184.213	-1.294	10	30		AAEERN
C#C[C@H](O)[C@@H](O)COC	238378674	573392192	/nfs/dbraw/zinc/39/21/92/573392192.db2.gz	DVTYHMJDYWTGFH-WDSKDSINSA-N	0	0	130.143	-1.012	10	30		AAEERN
O=CCCC(=O)N1CCNC(=O)C1	308387078	573417700	/nfs/dbraw/zinc/41/77/00/573417700.db2.gz	VLYWEIRXEUYOGZ-UHFFFAOYSA-N	0	0	184.195	-1.076	10	30		AAEERN
NC(=O)C[C@H]([NH2+]CCS)C(=O)[O-]	215193020	573417891	/nfs/dbraw/zinc/41/78/91/573417891.db2.gz	RUGKNVZTFAEMBU-BYPYZUCNSA-N	0	0	192.240	-1.166	10	30		AAEERN
C=CCCN(CC(N)=O)CC(N)=O	308387480	573417991	/nfs/dbraw/zinc/41/79/91/573417991.db2.gz	VQLKKQVAEHTUIC-UHFFFAOYSA-N	0	0	185.227	-1.165	10	30		AAEERN
N#CCN1CCN(C[C@H](O)CO)CC1	133712792	573422153	/nfs/dbraw/zinc/42/21/53/573422153.db2.gz	GNXXSZYOKYMYDC-VIFPVBQESA-N	0	0	199.254	-1.519	10	30		AAEERN
C#CCN(C)C(=O)[C@H]([NH3+])CC(=O)[O-]	130021375	573426470	/nfs/dbraw/zinc/42/64/70/573426470.db2.gz	HKFKJJBAVBHDIF-ZCFIWIBFSA-N	0	0	184.195	-1.120	10	30		AAEERN
CO[C@@H]1[C@@H](C=O)O[C@H](CO)[C@H]1O	238392542	573430075	/nfs/dbraw/zinc/43/00/75/573430075.db2.gz	JJQYKZFIOXYSBL-DBRKOABJSA-N	0	0	176.168	-1.679	10	30		AAEERN
[NH3+]CC#CC(=O)N[C@H]1C[C@H](C(=O)[O-])C1	717426367	573442133	/nfs/dbraw/zinc/44/21/33/573442133.db2.gz	HPPKHSHSDBEQDX-LJGSYFOKSA-N	0	0	196.206	-1.072	10	30		AAEERN
[NH3+]CC#CC(=O)NC1CC(C(=O)[O-])C1	717426368	573445279	/nfs/dbraw/zinc/44/52/79/573445279.db2.gz	HPPKHSHSDBEQDX-UHFFFAOYSA-N	0	0	196.206	-1.072	10	30		AAEERN
CO[C@H](C=O)[C@@H]1OC[C@@H](O)[C@@H]1O	238398334	573445487	/nfs/dbraw/zinc/44/54/87/573445487.db2.gz	FBPJLXHKDJMMOY-JWXFUTCRSA-N	0	0	176.168	-1.679	10	30		AAEERN
CO[C@H](CCO)[C@H](O)C=O	238401401	573453428	/nfs/dbraw/zinc/45/34/28/573453428.db2.gz	URAGXLZKPQIIKA-PHDIDXHHSA-N	0	0	148.158	-1.056	10	30		AAEERN
CO[C@H](CCO)[C@@H](O)C=O	238401363	573453465	/nfs/dbraw/zinc/45/34/65/573453465.db2.gz	URAGXLZKPQIIKA-NTSWFWBYSA-N	0	0	148.158	-1.056	10	30		AAEERN
O=C[C@H]1CNC(=O)N1	142633282	573458926	/nfs/dbraw/zinc/45/89/26/573458926.db2.gz	GVQRYRQWQHIGRA-GSVOUGTGSA-N	0	0	114.104	-1.133	10	30		AAEERN
O=C1C[C@@H](NCC#CCO)C(=O)N1	717438788	573459973	/nfs/dbraw/zinc/45/99/73/573459973.db2.gz	VZGCFEKYURZWDS-ZCFIWIBFSA-N	0	0	182.179	-2.013	10	30		AAEERN
CNC(=O)[C@H](C)NC(=O)C#CC[NH3+]	717436686	573460413	/nfs/dbraw/zinc/46/04/13/573460413.db2.gz	CKPRMABXYDMFBY-LURJTMIESA-N	0	0	183.211	-1.801	10	30		AAEERN
CNC(=O)[C@@H](C)NC(=O)C#CC[NH3+]	717436688	573460999	/nfs/dbraw/zinc/46/09/99/573460999.db2.gz	CKPRMABXYDMFBY-ZCFIWIBFSA-N	0	0	183.211	-1.801	10	30		AAEERN
[NH3+]CC#CC(=O)NCCCC(=O)[O-]	717443556	573467783	/nfs/dbraw/zinc/46/77/83/573467783.db2.gz	JPCCADMCIVIGLV-UHFFFAOYSA-N	0	0	184.195	-1.071	10	30		AAEERN
COc1nccnc1[C@](C)(O)C=O	642816372	573472152	/nfs/dbraw/zinc/47/21/52/573472152.db2.gz	FMICFGCTNFZKHF-MRVPVSSYSA-N	0	0	182.179	-1.137	10	30		AAEERN
CC(=O)C(=O)[C@H](O)[C@H](O)C=O	75544316	573609778	/nfs/dbraw/zinc/60/97/78/573609778.db2.gz	LZZXBAJUIKAHFT-INEUFUBQSA-N	0	0	160.125	-1.935	10	30		AAEERN
COC[C@@]1(O)C(=O)C=C[C@@H]1O	197043872	573556266	/nfs/dbraw/zinc/55/62/66/573556266.db2.gz	BPEFTTIKHLZGIU-FSPLSTOPSA-N	0	0	158.153	-1.136	10	30		AAEERN
C[C@@H](O)[C@H](O)[C@H]([NH3+])[C@@H](O)C=O	145286466	573575084	/nfs/dbraw/zinc/57/50/84/573575084.db2.gz	DTSSDPFTHGBSDX-MOJAZDJTSA-N	0	0	163.173	-2.385	10	30		AAEERN
C[C@H](C#N)NC(CO)CO	83695563	573589349	/nfs/dbraw/zinc/58/93/49/573589349.db2.gz	PDQSKVAASCRCDG-RXMQYKEDSA-N	0	0	144.174	-1.159	10	30		AAEERN
NC(=O)[C@H](CO)NC(=O)CCC=O	308404386	573589071	/nfs/dbraw/zinc/58/90/71/573589071.db2.gz	KRWVXSWATSPJHR-YFKPBYRVSA-N	0	0	188.183	-2.072	10	30		AAEERN
N#CCNC(CO)CO	83694188	573589101	/nfs/dbraw/zinc/58/91/01/573589101.db2.gz	QSNKZMCNKSUBNL-UHFFFAOYSA-N	0	0	130.147	-1.547	10	30		AAEERN
N#CCCNC[C@H](O)CO	78731075	573597131	/nfs/dbraw/zinc/59/71/31/573597131.db2.gz	QXTDKEIWJFLUDP-LURJTMIESA-N	0	0	144.174	-1.157	10	30		AAEERN
N#CCCNC[C@@H](O)CO	78731078	573597158	/nfs/dbraw/zinc/59/71/58/573597158.db2.gz	QXTDKEIWJFLUDP-ZCFIWIBFSA-N	0	0	144.174	-1.157	10	30		AAEERN
Cn1ccc(NC(N)N=N)n1	86780560	573613042	/nfs/dbraw/zinc/61/30/42/573613042.db2.gz	YBSZUJRCOZDMLT-UHFFFAOYSA-N	0	0	154.177	-1.170	10	30		AAEERN
C[C@](O)(CO)[C@H](O)C=O	238448773	573614262	/nfs/dbraw/zinc/61/42/62/573614262.db2.gz	HTPZSALIZDTBIL-UHNVWZDZSA-N	0	0	134.131	-1.711	10	30		AAEERN
N/C(=N/O)N1CCCNC(=O)C1	83748253	573614496	/nfs/dbraw/zinc/61/44/96/573614496.db2.gz	KOLADMVUJQPORC-UHFFFAOYSA-N	0	0	172.188	-1.488	10	30		AAEERN
COC[C@H](O)[C@H](N)C#N	259528369	573616927	/nfs/dbraw/zinc/61/69/27/573616927.db2.gz	FBBLRYXVVQKJRU-UHNVWZDZSA-N	0	0	130.147	-1.155	10	30		AAEERN
COC[C@H](O)[C@@H](N)C#N	259528370	573617254	/nfs/dbraw/zinc/61/72/54/573617254.db2.gz	FBBLRYXVVQKJRU-WHFBIAKZSA-N	0	0	130.147	-1.155	10	30		AAEERN
C=C[C@@H](CO)[NH2+]C[C@@H](O)CC(=O)[O-]	717514975	573631399	/nfs/dbraw/zinc/63/13/99/573631399.db2.gz	HUHFGDBCVGPHQE-BQBZGAKWSA-N	0	0	189.211	-1.042	10	30		AAEERN
O=CCN1CCC(=O)N1	257840039	573651547	/nfs/dbraw/zinc/65/15/47/573651547.db2.gz	NLSFJBJMEFMIIY-UHFFFAOYSA-N	0	0	128.131	-1.078	10	30		AAEERN
C[C@@](O)(CO)[C@@H](O)C=O	238468286	573675658	/nfs/dbraw/zinc/67/56/58/573675658.db2.gz	HTPZSALIZDTBIL-CRCLSJGQSA-N	0	0	134.131	-1.711	10	30		AAEERN
COCCC(=O)N[C@@H](C#N)C(N)=O	308413629	573675721	/nfs/dbraw/zinc/67/57/21/573675721.db2.gz	MHSXGPKWFMLVMA-YFKPBYRVSA-N	0	0	185.183	-1.483	10	30		AAEERN
C=C(CO)C(=O)N[C@H](CC)C(N)=O	308412982	573675967	/nfs/dbraw/zinc/67/59/67/573675967.db2.gz	PHIIRULCYMGIAX-ZCFIWIBFSA-N	0	0	186.211	-1.085	10	30		AAEERN
CC[C@@H](NC(=O)C=NOC)C(N)=O	308416169	573681417	/nfs/dbraw/zinc/68/14/17/573681417.db2.gz	QXRBXOHENCDXRK-RXMQYKEDSA-N	0	0	187.199	-1.001	10	30		AAEERN
C[C@H](S)[C@H](O)[C@@H](O)[C@@H](O)C=O	238470811	573685962	/nfs/dbraw/zinc/68/59/62/573685962.db2.gz	JJMYAPICIXGTJF-BXKVDMCESA-N	0	0	180.225	-1.414	10	30		AAEERN
NC(=O)CON=C(N)[C@@H]1CCOC1	308422068	573687835	/nfs/dbraw/zinc/68/78/35/573687835.db2.gz	UDZZUXYBPFKXOG-RXMQYKEDSA-N	0	0	187.199	-1.203	10	30		AAEERN
N#C[C@@H](CCC(N)=O)NC=O	259556312	573687549	/nfs/dbraw/zinc/68/75/49/573687549.db2.gz	UUTQGXPHQJHXQO-RXMQYKEDSA-N	0	0	155.157	-1.110	10	30		AAEERN
NC(=O)CON=C(N)[C@H]1CCOC1	308422069	573690660	/nfs/dbraw/zinc/69/06/60/573690660.db2.gz	UDZZUXYBPFKXOG-YFKPBYRVSA-N	0	0	187.199	-1.203	10	30		AAEERN
CC#CC#CC#C[C@@H](O)[C@@H](O)CO	238018873	573690983	/nfs/dbraw/zinc/69/09/83/573690983.db2.gz	UOVOEWJCBOKVTL-ZJUUUORDSA-N	0	0	178.187	-1.269	10	30		AAEERN
C#CCC(=O)NC[C@@H](O)CO	236513440	573696402	/nfs/dbraw/zinc/69/64/02/573696402.db2.gz	GDYKENLPODWUFH-ZCFIWIBFSA-N	0	0	157.169	-1.521	10	30		AAEERN
N#CCS(=O)(=O)N1CC([NH3+])C1	83922064	573702328	/nfs/dbraw/zinc/70/23/28/573702328.db2.gz	PDPAPSFBMZSRIQ-UHFFFAOYSA-N	0	0	175.213	-1.517	10	30		AAEERN
C[C@H](C#N)S(=O)(=O)N1CC(O)C1	83920216	573702453	/nfs/dbraw/zinc/70/24/53/573702453.db2.gz	ZOIBJYSBUINHIR-RXMQYKEDSA-N	0	0	190.224	-1.095	10	30		AAEERN
N#CCS(=O)(=O)NNC(N)=S	83922827	573702712	/nfs/dbraw/zinc/70/27/12/573702712.db2.gz	PLOSWWRZGUBHIJ-UHFFFAOYSA-N	0	0	194.241	-1.822	10	30		AAEERN
CCN1CC(=O)N(CC=O)CC1=O	86933826	573703658	/nfs/dbraw/zinc/70/36/58/573703658.db2.gz	VSWWZOXULJGEQQ-UHFFFAOYSA-N	0	0	184.195	-1.124	10	30		AAEERN
CN1CC(=O)N(CCC=O)CC1=O	86933820	573703769	/nfs/dbraw/zinc/70/37/69/573703769.db2.gz	MOIRIYDPDHWPNX-UHFFFAOYSA-N	0	0	184.195	-1.124	10	30		AAEERN
C[C@H](C#N)S(=O)(=O)N1CC([NH3+])C1	83922063	573703806	/nfs/dbraw/zinc/70/38/06/573703806.db2.gz	HTGOSCDCCDKFLT-RXMQYKEDSA-N	0	0	189.240	-1.129	10	30		AAEERN
C[C@H]1N=C(NC#N)N(N)C1=O	238483865	573703849	/nfs/dbraw/zinc/70/38/49/573703849.db2.gz	NKBGGZQLHARSTN-GSVOUGTGSA-N	0	0	153.145	-1.483	10	30		AAEERN
C[C@@H](C#N)S(=O)(=O)N1CC(O)C1	83920214	573703984	/nfs/dbraw/zinc/70/39/84/573703984.db2.gz	ZOIBJYSBUINHIR-YFKPBYRVSA-N	0	0	190.224	-1.095	10	30		AAEERN
C[C@@H](C#N)S(=O)(=O)N1CC([NH3+])C1	83922062	573705757	/nfs/dbraw/zinc/70/57/57/573705757.db2.gz	HTGOSCDCCDKFLT-YFKPBYRVSA-N	0	0	189.240	-1.129	10	30		AAEERN
Cc1nnc(C(N)=NN)n1C	75851595	573711090	/nfs/dbraw/zinc/71/10/90/573711090.db2.gz	QTSRQELVZSXCRF-UHFFFAOYSA-N	0	0	154.177	-1.297	10	30		AAEERN
N#CC1(C(=O)N2C[C@H](O)[C@@H](O)C2)CC1	236557017	573713939	/nfs/dbraw/zinc/71/39/39/573713939.db2.gz	XTLMBKXSDIFFNW-BQBZGAKWSA-N	0	0	196.206	-1.146	10	30		AAEERN
COC1=CC(=O)C(N)=C(CO)C1=O	197502148	573713290	/nfs/dbraw/zinc/71/32/90/573713290.db2.gz	QDQCRECLESSIFN-UHFFFAOYSA-N	0	0	183.163	-1.126	10	30		AAEERN
N#CCC(=O)N1C[C@H](O)[C@H](O)C1	236571530	573719467	/nfs/dbraw/zinc/71/94/67/573719467.db2.gz	IFJDKSLCMAKBEI-OLQVQODUSA-N	0	0	170.168	-1.536	10	30		AAEERN
C/C(=N\N)[C@@H](O)CO	238029089	573719080	/nfs/dbraw/zinc/71/90/80/573719080.db2.gz	IINFRVBBAZBUKM-BACQYFLQSA-N	0	0	118.136	-1.326	10	30		AAEERN
C/C(=N\N)[C@H](O)CO	238029192	573719327	/nfs/dbraw/zinc/71/93/27/573719327.db2.gz	IINFRVBBAZBUKM-NRAFGRMJSA-N	0	0	118.136	-1.326	10	30		AAEERN
N#CC[C@H](O)[C@H](O)C(=O)CO	223294066	573719389	/nfs/dbraw/zinc/71/93/89/573719389.db2.gz	JZNLQQGTGIBCLH-NJGYIYPDSA-N	0	0	159.141	-1.817	10	30		AAEERN
C[C@@]1(O)C(=O)CCC(=O)C1=O	238495941	573725172	/nfs/dbraw/zinc/72/51/72/573725172.db2.gz	IPSJJRDZGKYFRA-RNFRBKRXSA-N	0	0	156.137	-1.194	10	30		AAEERN
N#C[C@H]1CNCCN1C[C@H](O)CO	122365125	573730446	/nfs/dbraw/zinc/73/04/46/573730446.db2.gz	XNLNCUHMGBJHIR-YUMQZZPRSA-N	0	0	185.227	-1.863	10	30		AAEERN
CN(CC(N)=O)C(=O)CS	84003492	573734910	/nfs/dbraw/zinc/73/49/10/573734910.db2.gz	HUJIHVSCBVFHSV-UHFFFAOYSA-N	0	0	162.214	-1.140	10	30		AAEERN
NC(=O)CCNC(=O)CS	84003572	573734912	/nfs/dbraw/zinc/73/49/12/573734912.db2.gz	DEFOWTKMOQZTGD-UHFFFAOYSA-N	0	0	162.214	-1.092	10	30		AAEERN
CNC(=O)CNC(=O)CS	84003471	573734921	/nfs/dbraw/zinc/73/49/21/573734921.db2.gz	BTSOOCCUEYCHQS-UHFFFAOYSA-N	0	0	162.214	-1.222	10	30		AAEERN
CO/N=C/[C@@H](O)CO	144784994	573735411	/nfs/dbraw/zinc/73/54/11/573735411.db2.gz	TZOTURNLXUYTEM-FTXHYJFRSA-N	0	0	119.120	-1.028	10	30	in-vitro	AAEERN
CC(=O)NC1=C[C@H]([C@H](O)C=O)OC1=O	238075358	573738608	/nfs/dbraw/zinc/73/86/08/573738608.db2.gz	ABTTZHWGLLMVPB-RNFRBKRXSA-N	0	0	199.162	-1.508	10	30		AAEERN
CC(=O)O[C@@H]1[C@@H](O)[C@H](O)C[C@H]1C=O	238074959	573738618	/nfs/dbraw/zinc/73/86/18/573738618.db2.gz	JNZISMJNEQZCOE-YWIQKCBGSA-N	0	0	188.179	-1.141	10	30		AAEERN
C#CCCNC(=O)[C@H](N)CC(N)=O	69791160	573738944	/nfs/dbraw/zinc/73/89/44/573738944.db2.gz	MKBQADRDCYOROB-ZCFIWIBFSA-N	0	0	183.211	-1.671	10	30		AAEERN
N#CCN1CC[NH2+]C[C@H]1C(=O)[O-]	84024137	573747201	/nfs/dbraw/zinc/74/72/01/573747201.db2.gz	AZGHVTHNVIAQPD-LURJTMIESA-N	0	0	169.184	-1.132	10	30		AAEERN
COC(=O)CNC(=O)NCC#N	217264557	573753655	/nfs/dbraw/zinc/75/36/55/573753655.db2.gz	ZRXMXSUJFYDPOX-UHFFFAOYSA-N	0	0	171.156	-1.018	10	30		AAEERN
O=C[C@@H]1O[C@H](O)[C@@H](O)[C@@H]1O	143351491	573753798	/nfs/dbraw/zinc/75/37/98/573753798.db2.gz	BYJWRSBVRKMRDN-QTBDOELSSA-N	0	0	148.114	-2.376	10	30		AAEERN
O=CCNS(=O)(=O)NC1CC1	257870129	573760413	/nfs/dbraw/zinc/76/04/13/573760413.db2.gz	CXOLPXLWEGVMBM-UHFFFAOYSA-N	0	0	178.213	-1.228	10	30		AAEERN
CN1C[C@H](N/C(N)=N/O)CCC1=O	84095382	573767681	/nfs/dbraw/zinc/76/76/81/573767681.db2.gz	LDXLUEHKFBGOLS-RXMQYKEDSA-N	0	0	186.215	-1.099	10	30		AAEERN
O=C[C@](O)(F)[C@H](O)[C@@H](O)[C@@H](O)CO	238712933	573772573	/nfs/dbraw/zinc/77/25/73/573772573.db2.gz	GOQPCYHJBIRRFJ-UNTFVMJOSA-N	0	0	198.146	-3.082	10	30		AAEERN
C=CCNC(=O)CNCC(=O)NC	308435531	573773102	/nfs/dbraw/zinc/77/31/02/573773102.db2.gz	WCKWINBSPARWMQ-UHFFFAOYSA-N	0	0	185.227	-1.376	10	30		AAEERN
CC(=O)N[C@@H](C#N)C(=O)NC(N)=O	238105988	573778552	/nfs/dbraw/zinc/77/85/52/573778552.db2.gz	XHGQHVRYTJACOK-BYPYZUCNSA-N	0	0	184.155	-1.790	10	30		AAEERN
Cn1ncc2c(=O)n(CC=O)nnc21	87121394	573786895	/nfs/dbraw/zinc/78/68/95/573786895.db2.gz	OHDCLODOOROZMP-UHFFFAOYSA-N	0	0	193.166	-1.276	10	30		AAEERN
CC(=O)O[C@H]1[C@@H](O)[C@H](O)C[C@H]1C=O	238104276	573792126	/nfs/dbraw/zinc/79/21/26/573792126.db2.gz	JNZISMJNEQZCOE-FKSUSPILSA-N	0	0	188.179	-1.141	10	30		AAEERN
O=C[C@@](O)(CO)[C@@H](O)[C@@H](O)CO	238713710	573792485	/nfs/dbraw/zinc/79/24/85/573792485.db2.gz	ZGVNGXVNRCEBDS-HCWXCVPCSA-N	0	0	180.156	-3.377	10	30		AAEERN
C#CC(=O)NCC(N)=O	135334111	573800045	/nfs/dbraw/zinc/80/00/45/573800045.db2.gz	QPWIHADQNXHXQY-UHFFFAOYSA-N	0	0	126.115	-1.779	10	30		AAEERN
N=NC(N)NC[C@@H]1CCC[C@H]1O	84239229	573801275	/nfs/dbraw/zinc/80/12/75/573801275.db2.gz	KQWDKLWNPDENHM-NTSWFWBYSA-N	0	0	172.232	-1.075	10	30		AAEERN
N=NC(N)NC[C@H]1CCC[C@H]1O	84239224	573802289	/nfs/dbraw/zinc/80/22/89/573802289.db2.gz	KQWDKLWNPDENHM-PHDIDXHHSA-N	0	0	172.232	-1.075	10	30		AAEERN
Cn1ccnc(/C(N)=N/O)c1=O	238516193	573803429	/nfs/dbraw/zinc/80/34/29/573803429.db2.gz	PWKFVIDLQZIOPE-UHFFFAOYSA-N	0	0	168.156	-1.125	10	30		AAEERN
NC1=CC(=O)C(=O)C=C1N	100452004	573806547	/nfs/dbraw/zinc/80/65/47/573806547.db2.gz	HTJNKHQUDFVBDG-UHFFFAOYSA-N	0	0	138.126	-1.177	10	30		AAEERN
O=C1CC[C@@H](O)C1=O	100516442	573809692	/nfs/dbraw/zinc/80/96/92/573809692.db2.gz	HLOLRONOOCGTRG-WUJLRWPWSA-N	0	0	114.100	-1.153	10	30		AAEERN
CC(=O)C1=C(N)C(=O)N(C)C1=O	238121960	573811681	/nfs/dbraw/zinc/81/16/81/573811681.db2.gz	JUSPSBNQJVATNX-UHFFFAOYSA-N	0	0	168.152	-1.213	10	30		AAEERN
CC(=O)C1=C(N)C(=N)NC1=O	238121845	573812241	/nfs/dbraw/zinc/81/22/41/573812241.db2.gz	LIMSLLHJFFEYBY-UHFFFAOYSA-N	0	0	153.141	-1.105	10	30		AAEERN
Cn1nc(NCC(N)=O)nc1C#N	259572607	573821275	/nfs/dbraw/zinc/82/12/75/573821275.db2.gz	ARXRDUKXTKGYAU-UHFFFAOYSA-N	0	0	180.171	-1.416	10	30		AAEERN
Cn1cnc(/C(N)=N/O)c1C(N)=O	238524890	573825086	/nfs/dbraw/zinc/82/50/86/573825086.db2.gz	PYYSHXLZALBJOL-UHFFFAOYSA-N	0	0	183.171	-1.387	10	30		AAEERN
CC(=O)C1=CC(=O)C[C@@H](O)[C@@H](CO)N1	100823496	573825773	/nfs/dbraw/zinc/82/57/73/573825773.db2.gz	OISIGIMXBVOALX-RKDXNWHRSA-N	0	0	199.206	-1.257	10	30	endogenous,in-man	AAEERN
CC(=O)C1=CC(=O)C[C@@H](O)[C@H](CO)N1	100823498	573825805	/nfs/dbraw/zinc/82/58/05/573825805.db2.gz	OISIGIMXBVOALX-DTWKUNHWSA-N	0	0	199.206	-1.257	10	30	endogenous,in-man	AAEERN
CC(=O)ONC(=N)c1ncc[nH]c1=O	238129368	573825823	/nfs/dbraw/zinc/82/58/23/573825823.db2.gz	DKTBPJHKAJNUOJ-UHFFFAOYSA-N	0	0	196.166	-1.047	10	30		AAEERN
O=C[C@@H](F)C(O)O	101111069	573839158	/nfs/dbraw/zinc/83/91/58/573839158.db2.gz	XKFHJNFTMZWJNJ-UWTATZPHSA-N	0	0	108.068	-1.166	10	30		AAEERN
CC1=NNC(=O)/C1=N\NC(N)=S	238537284	573844591	/nfs/dbraw/zinc/84/45/91/573844591.db2.gz	ITTPWOTXTYDMGC-UHFFFAOYSA-N	0	0	185.212	-1.319	10	30		AAEERN
CC1(O)CN(S(=O)(=O)CC#N)C1	84353954	573845803	/nfs/dbraw/zinc/84/58/03/573845803.db2.gz	GYMGWSVPFUYXLV-UHFFFAOYSA-N	0	0	190.224	-1.094	10	30		AAEERN
COCCNC(=NN)c1cn(C)nn1	308452586	573849345	/nfs/dbraw/zinc/84/93/45/573849345.db2.gz	CUVKLYKFPUCKOY-UHFFFAOYSA-N	0	0	198.230	-1.329	10	30		AAEERN
C#CCNC(=O)CN1CC(C)(O)C1	84356755	573850798	/nfs/dbraw/zinc/85/07/98/573850798.db2.gz	QVJKZXIARZSUHN-UHFFFAOYSA-N	0	0	182.223	-1.198	10	30		AAEERN
N#CC[C@]1(C(N)=O)CC(=O)NC1=O	238548156	573860070	/nfs/dbraw/zinc/86/00/70/573860070.db2.gz	BLDWVJMGEQOEBF-SSDOTTSWSA-N	0	0	181.151	-1.582	10	30		AAEERN
N#CCCNC(=O)CN1C[C@H](O)CO1	308458217	573861005	/nfs/dbraw/zinc/86/10/05/573861005.db2.gz	FKXXSXCPEGMTQE-ZETCQYMHSA-N	0	0	199.210	-1.376	10	30		AAEERN
CC(C)[C@@H]1OC1(C(N)=O)C(N)=O	238170842	573864523	/nfs/dbraw/zinc/86/45/23/573864523.db2.gz	CXEHGYCTFXWCJK-BYPYZUCNSA-N	0	0	172.184	-1.249	10	30		AAEERN
N/C(=N\O)N[C@H]1CCC(=O)NC1=O	84406194	573871761	/nfs/dbraw/zinc/87/17/61/573871761.db2.gz	YCTAEZZSFUVBBG-VKHMYHEASA-N	0	0	186.171	-1.915	10	30		AAEERN
N#CCN[C@@H]1CCC(=O)NC1=O	84405493	573872701	/nfs/dbraw/zinc/87/27/01/573872701.db2.gz	RBRKDDPHBSZIBI-RXMQYKEDSA-N	0	0	167.168	-1.095	10	30		AAEERN
NN=Cc1c[nH]c(=O)[nH]c1=O	238552019	573874672	/nfs/dbraw/zinc/87/46/72/573874672.db2.gz	LUJGASZYPCMRIB-KRXBUXKQSA-N	0	0	154.129	-1.644	10	30		AAEERN
C#CCON[C@H](C[NH3+])C(=O)[O-]	393595164	573874191	/nfs/dbraw/zinc/87/41/91/573874191.db2.gz	XPBMTQXTJGNDDZ-RXMQYKEDSA-N	0	0	158.157	-1.447	10	30		AAEERN
N#CCN[C@H]1CCC(=O)NC1=O	84405495	573874212	/nfs/dbraw/zinc/87/42/12/573874212.db2.gz	RBRKDDPHBSZIBI-YFKPBYRVSA-N	0	0	167.168	-1.095	10	30		AAEERN
NN=C(CO)c1cc(CO)[nH]n1	238551562	573874343	/nfs/dbraw/zinc/87/43/43/573874343.db2.gz	ZIRCKCYXPXUTMI-SOFGYWHQSA-N	0	0	170.172	-1.443	10	30		AAEERN
N/N=C/[C@H](O)CO	238551847	573874474	/nfs/dbraw/zinc/87/44/74/573874474.db2.gz	YDGNXAFVYUQOEM-HRDRGISGSA-N	0	0	104.109	-1.716	10	30		AAEERN
O=C[C@](O)(CO)[C@@H](O)CO	224722197	573875718	/nfs/dbraw/zinc/87/57/18/573875718.db2.gz	XUSNIIKGKKSRDZ-WHFBIAKZSA-N	0	0	150.130	-2.738	10	30		AAEERN
CN1C(=O)CC[C@@H](NC(N)N=N)C1=O	84407163	573875238	/nfs/dbraw/zinc/87/52/38/573875238.db2.gz	AGEUHIAGBFBAKI-SCSAIBSYSA-N	0	0	199.214	-2.088	10	30		AAEERN
NN=C[C@@H](O)c1cc(CO)[nH]n1	238551787	573875291	/nfs/dbraw/zinc/87/52/91/573875291.db2.gz	PAEJJLLJTKVMKW-ONJTYKPQSA-N	0	0	170.172	-1.120	10	30		AAEERN
NN=Cc1c(N)[nH]c(=O)[nH]c1=O	238551997	573875617	/nfs/dbraw/zinc/87/56/17/573875617.db2.gz	CMIFIEYVNXOXOP-UNXLUWIOSA-N	0	0	169.144	-2.062	10	30		AAEERN
NN=C[C@H](O)c1cc(CO)[nH]n1	238551892	573877524	/nfs/dbraw/zinc/87/75/24/573877524.db2.gz	PAEJJLLJTKVMKW-YYHMDIAISA-N	0	0	170.172	-1.120	10	30		AAEERN
N#CCNC(=O)C(=O)NC1CC(O)C1	84444796	573896106	/nfs/dbraw/zinc/89/61/06/573896106.db2.gz	LTKOFPJDNZJDEO-UHFFFAOYSA-N	0	0	197.194	-1.734	10	30		AAEERN
[NH3+]CC#CC(=O)N[C@H]1CO[N-]C1=O	717573367	573900293	/nfs/dbraw/zinc/90/02/93/573900293.db2.gz	IEZPBTSQGFKGAP-YFKPBYRVSA-N	0	0	183.167	-2.505	10	30		AAEERN
N#C[C@@H](N)CC(=O)NC=O	259583947	573900583	/nfs/dbraw/zinc/90/05/83/573900583.db2.gz	FZAFZWMFICQOPI-BYPYZUCNSA-N	0	0	141.130	-1.500	10	30		AAEERN
O=CCNC(=O)NCCO	258452225	573904819	/nfs/dbraw/zinc/90/48/19/573904819.db2.gz	KCYLWNAOAQIEAY-UHFFFAOYSA-N	0	0	146.146	-1.523	10	30		AAEERN
CN1C(=O)C=C([C@H](N)C#N)C1=O	259582998	573922924	/nfs/dbraw/zinc/92/29/24/573922924.db2.gz	FJRQSYBEGJNCFD-RXMQYKEDSA-N	0	0	165.152	-1.238	10	30		AAEERN
C#CC[C@H](NC(=O)C1C[NH2+]C1)C(=O)[O-]	127619116	573932282	/nfs/dbraw/zinc/93/22/82/573932282.db2.gz	RWEHHPYMUYUNJG-ZETCQYMHSA-N	0	0	196.206	-1.202	10	30		AAEERN
N#Cc1ncn(C[C@H]([NH3+])C(=O)[O-])n1	81129791	573933437	/nfs/dbraw/zinc/93/34/37/573933437.db2.gz	XKWAJXDBWRTWES-BYPYZUCNSA-N	0	0	181.155	-1.438	10	30		AAEERN
C#CC[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	127617218	573933484	/nfs/dbraw/zinc/93/34/84/573933484.db2.gz	BRVZEPQUDVDTNC-RITPCOANSA-N	0	0	184.195	-1.074	10	30		AAEERN
N#CCS(=O)(=O)N1CC(CO)C1	84988269	573938326	/nfs/dbraw/zinc/93/83/26/573938326.db2.gz	LCXCMKXSXGJJMR-UHFFFAOYSA-N	0	0	190.224	-1.236	10	30		AAEERN
Cn1ncnc1C[C@H](O)C=O	84990997	573943007	/nfs/dbraw/zinc/94/30/07/573943007.db2.gz	CCWSJQPSZALFMP-YFKPBYRVSA-N	0	0	155.157	-1.083	10	30		AAEERN
Cn1ncnc1C[C@@H](O)C=O	84990999	573943029	/nfs/dbraw/zinc/94/30/29/573943029.db2.gz	CCWSJQPSZALFMP-RXMQYKEDSA-N	0	0	155.157	-1.083	10	30		AAEERN
CON=CC(=O)N(C)[C@H](C)C(N)=O	308469843	573945404	/nfs/dbraw/zinc/94/54/04/573945404.db2.gz	KBWUOBSWQVKHCX-RXMQYKEDSA-N	0	0	187.199	-1.049	10	30		AAEERN
C#C[C@@H](O)O[C@H](O)C#C	223590679	573945726	/nfs/dbraw/zinc/94/57/26/573945726.db2.gz	YDBDMLRVJWIJOF-WDSKDSINSA-N	0	0	126.111	-1.094	10	30		AAEERN
CON=CC(=O)N(C)[C@@H](C)C(N)=O	308469844	573945921	/nfs/dbraw/zinc/94/59/21/573945921.db2.gz	KBWUOBSWQVKHCX-YFKPBYRVSA-N	0	0	187.199	-1.049	10	30		AAEERN
N/C(=N/O)N1CCn2cnnc2C1	81529582	573951174	/nfs/dbraw/zinc/95/11/74/573951174.db2.gz	XTRXFCGOCBIAKB-UHFFFAOYSA-N	0	0	182.187	-1.202	10	30		AAEERN
C=C[C@H](CO)NC(=O)CON	717576461	573957396	/nfs/dbraw/zinc/95/73/96/573957396.db2.gz	MZERZUBQJYOIKP-RXMQYKEDSA-N	0	0	160.173	-1.460	10	30		AAEERN
N#CCN(CC#N)C[C@@H]([NH3+])C(N)=O	127879608	573957757	/nfs/dbraw/zinc/95/77/57/573957757.db2.gz	KZHUWGKJNRCFPK-ZCFIWIBFSA-N	0	0	181.199	-1.852	10	30		AAEERN
CO[C@@H](C=O)[C@H](OC)[C@@H](O)[C@H](C)O	393600048	573957927	/nfs/dbraw/zinc/95/79/27/573957927.db2.gz	QGQQTJFIYNGSEU-XAMCCFCMSA-N	0	0	192.211	-1.043	10	30		AAEERN
N#CCN(CC#N)C[C@H]([NH3+])C(N)=O	127879391	573959493	/nfs/dbraw/zinc/95/94/93/573959493.db2.gz	KZHUWGKJNRCFPK-LURJTMIESA-N	0	0	181.199	-1.852	10	30		AAEERN
CN(CCC#N)C[C@H]([NH3+])C(N)=O	127880797	573958827	/nfs/dbraw/zinc/95/88/27/573958827.db2.gz	IZELOPKPCRTUBP-LURJTMIESA-N	0	0	170.216	-1.356	10	30		AAEERN
C[C@H](CS(C)(=O)=O)N/C(N)=N/O	81906316	573972427	/nfs/dbraw/zinc/97/24/27/573972427.db2.gz	PLPYCOARHMLTQJ-SCSAIBSYSA-N	0	0	195.244	-1.287	10	30		AAEERN
C[C@@H](NC(=O)c1cn[nH]n1)C(N)=NO	87601854	573972464	/nfs/dbraw/zinc/97/24/64/573972464.db2.gz	YMKGGMASHKBUMS-GSVOUGTGSA-N	0	0	198.186	-1.331	10	30		AAEERN
C[C@@H](C#N)N1CC(=O)NC(=O)C1	85085514	573972840	/nfs/dbraw/zinc/97/28/40/573972840.db2.gz	DHAONVKGQPPNSK-YFKPBYRVSA-N	0	0	167.168	-1.143	10	30		AAEERN
C[C@@H]1C(=O)NC(=O)CN1CC=O	85087688	573972908	/nfs/dbraw/zinc/97/29/08/573972908.db2.gz	NTFJRYXQSLVQCD-RXMQYKEDSA-N	0	0	170.168	-1.468	10	30		AAEERN
C[C@H](C#N)C(=O)N1CC(=O)NC(=O)C1	85086419	573975436	/nfs/dbraw/zinc/97/54/36/573975436.db2.gz	MZYAPLUQHBACMH-RXMQYKEDSA-N	0	0	195.178	-1.369	10	30		AAEERN
N#CCN1CC(=O)NC(=O)C1	85085491	573974768	/nfs/dbraw/zinc/97/47/68/573974768.db2.gz	OVKRCCAUFCOIBH-UHFFFAOYSA-N	0	0	153.141	-1.532	10	30		AAEERN
C[C@@H](CS(C)(=O)=O)N/C(N)=N/O	81906315	573974870	/nfs/dbraw/zinc/97/48/70/573974870.db2.gz	PLPYCOARHMLTQJ-BYPYZUCNSA-N	0	0	195.244	-1.287	10	30		AAEERN
NN=C(N)c1cn[nH]n1	87601944	573974878	/nfs/dbraw/zinc/97/48/78/573974878.db2.gz	LHMPXBMYVSXCAQ-UHFFFAOYSA-N	0	0	126.123	-1.616	10	30		AAEERN
O=CCn1cnnn1	81914387	573975021	/nfs/dbraw/zinc/97/50/21/573975021.db2.gz	AMPJCIVDUMZEJY-UHFFFAOYSA-N	0	0	112.092	-1.128	10	30		AAEERN
C[C@@H](C#N)C(=O)N1CC(=O)NC(=O)C1	85086417	573975405	/nfs/dbraw/zinc/97/54/05/573975405.db2.gz	MZYAPLUQHBACMH-YFKPBYRVSA-N	0	0	195.178	-1.369	10	30		AAEERN
C[C@H](C#N)N1CC(=O)NC(=O)C1	85085515	573975603	/nfs/dbraw/zinc/97/56/03/573975603.db2.gz	DHAONVKGQPPNSK-RXMQYKEDSA-N	0	0	167.168	-1.143	10	30		AAEERN
C[C@@H]1C(=O)NC(=O)CN1CC#N	85087068	573975618	/nfs/dbraw/zinc/97/56/18/573975618.db2.gz	HTWXHXOOYFUHIO-RXMQYKEDSA-N	0	0	167.168	-1.143	10	30		AAEERN
O=C[C@H]1O[C@@H](O)[C@H](O)[C@H]1O	82051551	573983451	/nfs/dbraw/zinc/98/34/51/573983451.db2.gz	BYJWRSBVRKMRDN-KKQCNMDGSA-N	0	0	148.114	-2.376	10	30		AAEERN
N#C[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	82127846	573987557	/nfs/dbraw/zinc/98/75/57/573987557.db2.gz	WJQXALYNOKXJDE-BGPJRJDNSA-N	0	0	159.141	-2.009	10	30		AAEERN
N#CCC(=O)N[C@@H]1CCC(=O)NC1=O	82254883	573993488	/nfs/dbraw/zinc/99/34/88/573993488.db2.gz	INOLTAXKFUKDRH-RXMQYKEDSA-N	0	0	195.178	-1.179	10	30		AAEERN
C#CC[C@@H](NC(=O)NCC[NH3+])C(=O)[O-]	127929239	573993585	/nfs/dbraw/zinc/99/35/85/573993585.db2.gz	XMGXFHQSZYEKBM-ZCFIWIBFSA-N	0	0	199.210	-1.279	10	30		AAEERN
C[C@@H](C#N)CN(C)C[C@H]([NH3+])C(N)=O	127920550	573993613	/nfs/dbraw/zinc/99/36/13/573993613.db2.gz	URMXKYXIWCUQSE-BQBZGAKWSA-N	0	0	184.243	-1.110	10	30		AAEERN
C#CCN[C@H](CO)C(=O)OC	128053350	574014296	/nfs/dbraw/zinc/01/42/96/574014296.db2.gz	KXOKRVFZVAJNLU-ZCFIWIBFSA-N	0	0	157.169	-1.257	10	30		AAEERN
[NH3+][C@@H](C(=O)[O-])[C@@H](O)C(=O)NO	34499080	574014398	/nfs/dbraw/zinc/01/43/98/574014398.db2.gz	MLDGCMOCZJFBMR-JCYAYHJZSA-N	0	0	164.117	-2.735	10	30		AAEERN
C[C@@H](C#N)NC[C@@H](O)CO	85248418	574018405	/nfs/dbraw/zinc/01/84/05/574018405.db2.gz	UOEUIXKXTYCBPV-NTSWFWBYSA-N	0	0	144.174	-1.159	10	30		AAEERN
C[C@H](C#N)NC[C@@H](O)CO	85248420	574019739	/nfs/dbraw/zinc/01/97/39/574019739.db2.gz	UOEUIXKXTYCBPV-PHDIDXHHSA-N	0	0	144.174	-1.159	10	30		AAEERN
N#CCNC[C@H](O)CO	85247899	574020245	/nfs/dbraw/zinc/02/02/45/574020245.db2.gz	HKTOHXZLHMLALY-YFKPBYRVSA-N	0	0	130.147	-1.547	10	30		AAEERN
C[C@@](O)(CO)CNCC#N	85253675	574020271	/nfs/dbraw/zinc/02/02/71/574020271.db2.gz	FCRWZDJQBUPGJE-LURJTMIESA-N	0	0	144.174	-1.157	10	30		AAEERN
N#CCNC[C@@H](O)CO	85247901	574020365	/nfs/dbraw/zinc/02/03/65/574020365.db2.gz	HKTOHXZLHMLALY-RXMQYKEDSA-N	0	0	130.147	-1.547	10	30		AAEERN
OC[C@H]1O[C@@H](O)[C@H](S)[C@@H](O)[C@@H]1O	143765964	574032092	/nfs/dbraw/zinc/03/20/92/574032092.db2.gz	PUWSGNUNXQAYLM-VFUOTHLCSA-N	0	0	196.224	-2.284	10	30		AAEERN
C=CC[C@H]([NH3+])C(=O)NCC(=O)NC	128207269	574036570	/nfs/dbraw/zinc/03/65/70/574036570.db2.gz	XBNDGZDFZKIJDG-LURJTMIESA-N	0	0	185.227	-1.248	10	30		AAEERN
C=C(CO)C(=O)N[C@H](C)C(=O)NC	1151016707	760668380	/nfs/dbraw/zinc/66/83/80/760668380.db2.gz	CTGVLTFOJZTDDW-ZCFIWIBFSA-N	0	0	186.211	-1.214	10	30		AAEERN
CC#CCNC(=O)C1(O)COC1	1152938987	760678742	/nfs/dbraw/zinc/67/87/42/760678742.db2.gz	KTNAZYACPVEPIW-UHFFFAOYSA-N	0	0	169.180	-1.113	10	30		AAEERN
C[C@@H](C#N)NC(=O)CCNC(=O)CO	1154292598	760684492	/nfs/dbraw/zinc/68/44/92/760684492.db2.gz	ZCOWLDVKCHGORA-LURJTMIESA-N	0	0	199.210	-1.487	10	30		AAEERN
C[C@@H](CC(N)=O)C(=O)N[C@@H](C#N)CO	1157963376	760790775	/nfs/dbraw/zinc/79/07/75/760790775.db2.gz	MUQRYORJXYJCFI-WDSKDSINSA-N	0	0	199.210	-1.501	10	30		AAEERN
N#C[C@H](CO)NC(=O)[C@@H]1CCNC1=O	1157963808	760793187	/nfs/dbraw/zinc/79/31/87/760793187.db2.gz	QSFLXCJPPGVOCY-PHDIDXHHSA-N	0	0	197.194	-1.877	10	30		AAEERN
N#C[C@@H](CO)NC(=O)[C@H]1CCNC1=O	1157963811	760793712	/nfs/dbraw/zinc/79/37/12/760793712.db2.gz	QSFLXCJPPGVOCY-WDSKDSINSA-N	0	0	197.194	-1.877	10	30		AAEERN
C[C@H](CC(N)=O)C(=O)N[C@@H](C#N)CO	1157963375	760793978	/nfs/dbraw/zinc/79/39/78/760793978.db2.gz	MUQRYORJXYJCFI-RITPCOANSA-N	0	0	199.210	-1.501	10	30		AAEERN
N#C[C@@H](CO)NC(=O)[C@@H]1CCNC1=O	1157963805	760794827	/nfs/dbraw/zinc/79/48/27/760794827.db2.gz	QSFLXCJPPGVOCY-NTSWFWBYSA-N	0	0	197.194	-1.877	10	30		AAEERN
N#C[C@H](CO)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	1157964051	760796981	/nfs/dbraw/zinc/79/69/81/760796981.db2.gz	SCEUGNHRUVSOQH-HSUXUTPPSA-N	0	0	199.166	-1.348	10	30		AAEERN
N#C[C@@H](CO)NC(=O)CCCC(N)=O	1157962761	760797226	/nfs/dbraw/zinc/79/72/26/760797226.db2.gz	JBDCAPYYQITMDL-LURJTMIESA-N	0	0	199.210	-1.357	10	30		AAEERN
C[C@@H](CC(N)=O)C(=O)N[C@H](C#N)CO	1157963370	760797320	/nfs/dbraw/zinc/79/73/20/760797320.db2.gz	MUQRYORJXYJCFI-NTSWFWBYSA-N	0	0	199.210	-1.501	10	30		AAEERN
N#C[C@@H](CO)NC(=O)[C@@H]1C[C@H]1[N+](=O)[O-]	1157964052	760799111	/nfs/dbraw/zinc/79/91/11/760799111.db2.gz	SCEUGNHRUVSOQH-KVQBGUIXSA-N	0	0	199.166	-1.348	10	30		AAEERN
C[C@H](CC(N)=O)C(=O)N[C@H](C#N)CO	1157963373	760799596	/nfs/dbraw/zinc/79/95/96/760799596.db2.gz	MUQRYORJXYJCFI-PHDIDXHHSA-N	0	0	199.210	-1.501	10	30		AAEERN
N#C[C@H](CO)NC(=O)CCCC(N)=O	1157962762	760799701	/nfs/dbraw/zinc/79/97/01/760799701.db2.gz	JBDCAPYYQITMDL-ZCFIWIBFSA-N	0	0	199.210	-1.357	10	30		AAEERN
N#C[C@H](CO)NC(=O)[C@H]1CCNC1=O	1157963809	760800072	/nfs/dbraw/zinc/80/00/72/760800072.db2.gz	QSFLXCJPPGVOCY-RITPCOANSA-N	0	0	197.194	-1.877	10	30		AAEERN
C=C(CO)C(=O)Nn1ccnn1	1158881049	760802473	/nfs/dbraw/zinc/80/24/73/760802473.db2.gz	DKCNJSNYIKAOQH-UHFFFAOYSA-N	0	0	168.156	-1.103	10	30		AAEERN
C#CC(=O)NN1CN=NC1=O	1161066004	760813374	/nfs/dbraw/zinc/81/33/74/760813374.db2.gz	AQJZHRDOLDOKMO-UHFFFAOYSA-N	0	0	152.113	-1.313	10	30		AAEERN
CC#CC(=O)N1CC[C@@H](O)[C@@H](O)C1	1171681070	761085805	/nfs/dbraw/zinc/08/58/05/761085805.db2.gz	ZBYXFFMIIOOUPG-SFYZADRCSA-N	0	0	183.207	-1.036	10	30		AAEERN
N#C[C@@H]1CNCCN1C(=O)CCO	1179572496	761468678	/nfs/dbraw/zinc/46/86/78/761468678.db2.gz	LNDNUXLJNVMORK-SSDOTTSWSA-N	0	0	183.211	-1.307	10	30		AAEERN
N#C[C@H]1CNCCN1C(=O)CCO	1179572497	761470997	/nfs/dbraw/zinc/47/09/97/761470997.db2.gz	LNDNUXLJNVMORK-ZETCQYMHSA-N	0	0	183.211	-1.307	10	30		AAEERN
N#C[C@@H]1CNCCN1C(=O)C1COC1	1181005474	761493907	/nfs/dbraw/zinc/49/39/07/761493907.db2.gz	ODWUITAQTPPQPV-MRVPVSSYSA-N	0	0	195.222	-1.043	10	30		AAEERN
N#C[C@H]1CNCCN1C(=O)C1COC1	1181005476	761494980	/nfs/dbraw/zinc/49/49/80/761494980.db2.gz	ODWUITAQTPPQPV-QMMMGPOBSA-N	0	0	195.222	-1.043	10	30		AAEERN
N#C[C@H]1CNCCN1C(=O)C1(O)CC1	1181527926	761512377	/nfs/dbraw/zinc/51/23/77/761512377.db2.gz	PKEZVMKGATUSIH-ZETCQYMHSA-N	0	0	195.222	-1.165	10	30		AAEERN
N#C[C@@H]1CNCCN1C(=O)C1(O)CC1	1181527925	761513628	/nfs/dbraw/zinc/51/36/28/761513628.db2.gz	PKEZVMKGATUSIH-SSDOTTSWSA-N	0	0	195.222	-1.165	10	30		AAEERN
C#CCNC(=O)[C@@H]1C[C@H]1C(N)=O	1182377640	761531174	/nfs/dbraw/zinc/53/11/74/761531174.db2.gz	CKHUGKBQWQLHNL-PHDIDXHHSA-N	0	0	166.180	-1.143	10	30		AAEERN
C=C[C@@H](CO)NC(=O)[C@H]1C[C@H]1C(N)=O	1182383524	761533045	/nfs/dbraw/zinc/53/30/45/761533045.db2.gz	CKMASVCXDPZHDV-XVMARJQXSA-N	0	0	198.222	-1.229	10	30		AAEERN
C=C[C@@H](CO)NC(=O)[C@@H]1C[C@H]1C(N)=O	1182383522	761535185	/nfs/dbraw/zinc/53/51/85/761535185.db2.gz	CKMASVCXDPZHDV-RRKCRQDMSA-N	0	0	198.222	-1.229	10	30		AAEERN
C#CC(=O)NC[C@@H](O)C(=O)NC	1183194373	761548208	/nfs/dbraw/zinc/54/82/08/761548208.db2.gz	WQGHHUBZQLEAOW-RXMQYKEDSA-N	0	0	170.168	-2.157	10	30		AAEERN
C#CC(=O)NC[C@H](O)C(=O)NC	1183194374	761549988	/nfs/dbraw/zinc/54/99/88/761549988.db2.gz	WQGHHUBZQLEAOW-YFKPBYRVSA-N	0	0	170.168	-2.157	10	30		AAEERN
CN(C[C@H](O)CO)C(=O)[C@@H]1C[C@@H]1C#N	1186976269	761573026	/nfs/dbraw/zinc/57/30/26/761573026.db2.gz	YIISVJIUBUWNAA-GJMOJQLCSA-N	0	0	198.222	-1.042	10	30		AAEERN
N#C[C@H]1C[C@H]1C(=O)NC[C@@H](O)CO	1186982084	761573352	/nfs/dbraw/zinc/57/33/52/761573352.db2.gz	LVKQKRZQDAJLRM-FSDSQADBSA-N	0	0	184.195	-1.385	10	30		AAEERN
N#C[C@H]1C[C@H]1C(=O)N[C@@H](CO)C(N)=O	1186986386	761575130	/nfs/dbraw/zinc/57/51/30/761575130.db2.gz	ZAWZKSHIIAZKDT-PBXRRBTRSA-N	0	0	197.194	-1.892	10	30		AAEERN
N#CCS(=O)(=O)NCC1(O)CC1	1192933099	761618025	/nfs/dbraw/zinc/61/80/25/761618025.db2.gz	DXNOHUOWOSIKIE-UHFFFAOYSA-N	0	0	190.224	-1.046	10	30		AAEERN
N[NH+]=C(N)NCc1nnn[n-]1	82955686	1423381790	/nfs/dbraw/zinc/38/17/90/1423381790.db2.gz	FSLFUZLVLBRPFE-UHFFFAOYSA-N	0	0	156.153	-2.522	10	30		AAEERN
CNC(NCc1nnn[n-]1)=[NH+]N	164679692	1423626191	/nfs/dbraw/zinc/62/61/91/1423626191.db2.gz	PGUGJGBVVOJVHC-UHFFFAOYSA-N	0	0	170.180	-2.262	10	30		AAEERN
C#CCNC(=O)NCC(=O)N(C)OC	1230223656	764516195	/nfs/dbraw/zinc/51/61/95/764516195.db2.gz	JEJQXPVUFYPCKS-UHFFFAOYSA-N	0	0	199.210	-1.061	10	30		AAEERN
N[NH+]=C(N)NCCc1nnn[n-]1	306167996	1423709679	/nfs/dbraw/zinc/70/96/79/1423709679.db2.gz	QUFVEUZZMGTGLQ-UHFFFAOYSA-N	0	0	170.180	-2.480	10	30		AAEERN
N/C(NCCc1nnn[n-]1)=[NH+]\O	307304255	1423740281	/nfs/dbraw/zinc/74/02/81/1423740281.db2.gz	PUCCDNBXRSSSDV-UHFFFAOYSA-N	0	0	171.164	-1.964	10	30		AAEERN
C[C@H](CN/C(N)=[NH+]/O)c1nnn[n-]1	307071461	1423782452	/nfs/dbraw/zinc/78/24/52/1423782452.db2.gz	GODGBLNYUDEMKK-GSVOUGTGSA-N	0	0	185.191	-1.403	10	30		AAEERN
C#CC[C@H]([NH3+])C(=O)NCc1nn[n-]n1	128634543	1423857338	/nfs/dbraw/zinc/85/73/38/1423857338.db2.gz	NBFQSIMPCMABJP-YFKPBYRVSA-N	0	0	194.198	-1.834	10	30		AAEERN
CNC(NC[C@H](C)c1nnn[n-]1)=[NH+]N	306850295	1423946227	/nfs/dbraw/zinc/94/62/27/1423946227.db2.gz	PCZKGGPDRVEHMR-BYPYZUCNSA-N	0	0	198.234	-1.658	10	30		AAEERN
CC[C@H](NC(N)=[NH2+])c1nnn[n-]1	307573407	1423977382	/nfs/dbraw/zinc/97/73/82/1423977382.db2.gz	AYGDGIJFUPYPIQ-VKHMYHEASA-N	0	0	169.192	-1.076	10	30		AAEERN
C[C@@H](CN/C(N)=[NH+]/O)c1nnn[n-]1	307071463	1424020662	/nfs/dbraw/zinc/02/06/62/1424020662.db2.gz	GODGBLNYUDEMKK-VKHMYHEASA-N	0	0	185.191	-1.403	10	30		AAEERN
N/[NH+]=C(\N)SCc1nnn[n-]1	306460033	1424112903	/nfs/dbraw/zinc/11/29/03/1424112903.db2.gz	HJHRWJQGYVYEIF-UHFFFAOYSA-N	0	0	173.205	-1.379	10	30		AAEERN
C#CC[C@@H](CO)[NH+]=c1nn[n-]n1C	717776774	1424147434	/nfs/dbraw/zinc/14/74/34/1424147434.db2.gz	OXOFHCOTBHDALS-LURJTMIESA-N	0	0	181.199	-1.572	10	30		AAEERN
C#CC[C@H](O)C[NH+]=c1nn[n-]n1C	717918851	1424172080	/nfs/dbraw/zinc/17/20/80/1424172080.db2.gz	FHCOIGNTHXMTHG-LURJTMIESA-N	0	0	181.199	-1.572	10	30		AAEERN
CC(C)NC(NCc1nnn[n-]1)=[NH+]N	165213756	1424225089	/nfs/dbraw/zinc/22/50/89/1424225089.db2.gz	SWGRHPWCQDCSLJ-UHFFFAOYSA-N	0	0	198.234	-1.483	10	30		AAEERN
CNC(NCCc1nnn[n-]1)=[NH+]N	307351568	1424368785	/nfs/dbraw/zinc/36/87/85/1424368785.db2.gz	KTAKWBSOPPYKJM-UHFFFAOYSA-N	0	0	184.207	-2.219	10	30		AAEERN
N#CCCNC(=O)N[C@@H]1COC[C@H]1O	1246620161	765312281	/nfs/dbraw/zinc/31/22/81/765312281.db2.gz	RBHQCNHYGDMVBB-RNFRBKRXSA-N	0	0	199.210	-1.041	10	30		AAEERN
N#CCCNC(=O)N[C@@H]1COC[C@@H]1O	1246665465	765315528	/nfs/dbraw/zinc/31/55/28/765315528.db2.gz	RBHQCNHYGDMVBB-RQJHMYQMSA-N	0	0	199.210	-1.041	10	30		AAEERN
CNC(NCCc1nnn[n-]1)=[NH+]C	307193387	1424391734	/nfs/dbraw/zinc/39/17/34/1424391734.db2.gz	GJOQIIQLTXCXIQ-UHFFFAOYSA-N	0	0	183.219	-1.463	10	30		AAEERN
CCNC(NCc1nnn[n-]1)=[NH+]N	165213229	1424440219	/nfs/dbraw/zinc/44/02/19/1424440219.db2.gz	YDFOVWBYFBIVKE-UHFFFAOYSA-N	0	0	184.207	-1.872	10	30		AAEERN
C=CC[C@@H]([NH3+])C(=O)NCc1nn[n-]n1	128635285	1424572678	/nfs/dbraw/zinc/57/26/78/1424572678.db2.gz	KSZCRIRAFGXQCB-RXMQYKEDSA-N	0	0	196.214	-1.281	10	30		AAEERN
C[C@@H](CNC(N)=[NH+]N)c1nnn[n-]1	306987690	1424625188	/nfs/dbraw/zinc/62/51/88/1424625188.db2.gz	ZJYZQKVGUJIZCT-VKHMYHEASA-N	0	0	184.207	-1.919	10	30		AAEERN
CNC(NCc1nnn[n-]1)=[NH+]C	306905308	1424642164	/nfs/dbraw/zinc/64/21/64/1424642164.db2.gz	KTSAADUVQBPKMO-UHFFFAOYSA-N	0	0	169.192	-1.506	10	30		AAEERN
N[NH+]=C(NCc1nnn[n-]1)NC1CC1	165214015	1424645633	/nfs/dbraw/zinc/64/56/33/1424645633.db2.gz	HFFRHLVQUPGASA-UHFFFAOYSA-N	0	0	196.218	-1.729	10	30		AAEERN
CNC(NC[C@@H](C)c1nnn[n-]1)=[NH+]N	306850297	1424651266	/nfs/dbraw/zinc/65/12/66/1424651266.db2.gz	PCZKGGPDRVEHMR-SCSAIBSYSA-N	0	0	198.234	-1.658	10	30		AAEERN
C=CC[C@H]([NH3+])C(=O)NCc1nn[n-]n1	128635038	1424791457	/nfs/dbraw/zinc/79/14/57/1424791457.db2.gz	KSZCRIRAFGXQCB-YFKPBYRVSA-N	0	0	196.214	-1.281	10	30		AAEERN
CCCNC(NCc1nnn[n-]1)=[NH+]N	165213361	1424805475	/nfs/dbraw/zinc/80/54/75/1424805475.db2.gz	KQSZLZVYQJKNCX-UHFFFAOYSA-N	0	0	198.234	-1.481	10	30		AAEERN
CC[C@@H](NC(N)=[NH2+])c1nnn[n-]1	307573400	1424848677	/nfs/dbraw/zinc/84/86/77/1424848677.db2.gz	AYGDGIJFUPYPIQ-GSVOUGTGSA-N	0	0	169.192	-1.076	10	30		AAEERN
C[C@H](CNC(N)=[NH+]N)c1nnn[n-]1	306987689	1424883589	/nfs/dbraw/zinc/88/35/89/1424883589.db2.gz	ZJYZQKVGUJIZCT-GSVOUGTGSA-N	0	0	184.207	-1.919	10	30		AAEERN
C#C[C@H](CO)[NH+]=c1nn[n-]n1C	642841648	1425471021	/nfs/dbraw/zinc/47/10/21/1425471021.db2.gz	DUBXSNAWDWLTBX-RXMQYKEDSA-N	0	0	167.172	-1.962	10	30		AAEERN
Cc1nccnc1Cn1[n-]nnc1=[NH2+]	885573199	1425512115	/nfs/dbraw/zinc/51/21/15/1425512115.db2.gz	UPIMAMOPELBMQA-UHFFFAOYSA-N	0	0	191.198	-1.572	10	30		AAEERN
C=C[C@H](O)CNC1CS(=O)(=O)C1	1253566203	767221585	/nfs/dbraw/zinc/22/15/85/767221585.db2.gz	WVPYLTZFZGHHGI-ZETCQYMHSA-N	0	0	191.252	-1.080	10	30		AAEERN
C=C[C@@H](O)CNC1CS(=O)(=O)C1	1253566202	767222604	/nfs/dbraw/zinc/22/26/04/767222604.db2.gz	WVPYLTZFZGHHGI-SSDOTTSWSA-N	0	0	191.252	-1.080	10	30		AAEERN
C=C[C@@H](O)CN1CCNC(=O)C1	1253567959	767232141	/nfs/dbraw/zinc/23/21/41/767232141.db2.gz	WSRGVRVMOFPXFT-SSDOTTSWSA-N	0	0	170.212	-1.035	10	30		AAEERN
C=C[C@H](O)CN1CCNC(=O)C1	1253567964	767233070	/nfs/dbraw/zinc/23/30/70/767233070.db2.gz	WSRGVRVMOFPXFT-ZETCQYMHSA-N	0	0	170.212	-1.035	10	30		AAEERN
[NH3+]CC#CC(=O)Nc1nnn[n-]1	709930517	1426090175	/nfs/dbraw/zinc/09/01/75/1426090175.db2.gz	PMGNQKMUJIOKBD-UHFFFAOYSA-N	0	0	166.144	-1.900	10	30		AAEERN
C=C[C@@H](O)CNC(C(N)=O)C(N)=O	1253600419	767257596	/nfs/dbraw/zinc/25/75/96/767257596.db2.gz	CKHCGVBTDJRIEQ-SCSAIBSYSA-N	0	0	187.199	-2.538	10	30		AAEERN
C=C[C@H](O)CNC(C(N)=O)C(N)=O	1253600417	767257720	/nfs/dbraw/zinc/25/77/20/767257720.db2.gz	CKHCGVBTDJRIEQ-BYPYZUCNSA-N	0	0	187.199	-2.538	10	30		AAEERN
[NH2+]=c1nn[n-]n1CCn1ccnn1	885374939	1426750015	/nfs/dbraw/zinc/75/00/15/1426750015.db2.gz	XMKFCBURYCIOFV-UHFFFAOYSA-N	0	0	180.175	-2.671	10	30		AAEERN
C[C@H](NC(=O)C#CC[NH3+])c1nn[n-]n1	717478783	1427450177	/nfs/dbraw/zinc/45/01/77/1427450177.db2.gz	MVBZSVAXHHPUFR-YFKPBYRVSA-N	0	0	194.198	-1.661	10	30		AAEERN
CCNC(N[C@@H](C)c1nnn[n-]1)=[NH+]N	165208970	1427879423	/nfs/dbraw/zinc/87/94/23/1427879423.db2.gz	GKZXDIWEHUDMIC-BYPYZUCNSA-N	0	0	198.234	-1.311	10	30		AAEERN
C[C@@H](NC(=O)C#CC[NH3+])c1nn[n-]n1	717478782	1428770279	/nfs/dbraw/zinc/77/02/79/1428770279.db2.gz	MVBZSVAXHHPUFR-RXMQYKEDSA-N	0	0	194.198	-1.661	10	30		AAEERN
C[C@@H](NC(N)=[NH+]N)c1nnn[n-]1	82955679	1429559515	/nfs/dbraw/zinc/55/95/15/1429559515.db2.gz	UVRLYBHANGPHIB-UWTATZPHSA-N	0	0	170.180	-1.961	10	30		AAEERN
C=C(C[C@H]([NH3+])C(=O)[O-])C(N)=O	895497	560178785	/nfs/dbraw/zinc/17/87/85/560178785.db2.gz	CEVQXWMPODOBRM-BYPYZUCNSA-N	0	0	158.157	-1.170	10	30	in-vitro	AAEERN
CC(=O)O[C@H]1C=CC(=O)[C@]1(O)CO	1568251	560182379	/nfs/dbraw/zinc/18/23/79/560182379.db2.gz	AGNRGFRAFJOXHH-JGVFFNPUSA-N	0	0	186.163	-1.220	10	30	in-vitro	AAEERN
O=C[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O	4096062	560193710	/nfs/dbraw/zinc/19/37/10/560193710.db2.gz	LABWFKZNXLWHGQ-PHYPRBDBSA-N	0	0	178.140	-3.015	10	30	in-vitro	AAEERN
O=C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O	4096061	560193760	/nfs/dbraw/zinc/19/37/60/560193760.db2.gz	LABWFKZNXLWHGQ-FPRJBGLDSA-N	0	0	178.140	-3.015	10	30	in-vitro	AAEERN
CC(=O)NC1=C[C@H](O)[C@@H]2O[C@@H]2C1=O	5160154	560200993	/nfs/dbraw/zinc/20/09/93/560200993.db2.gz	ROYHAMHLVIVHPH-APQOSEDMSA-N	0	0	183.163	-1.283	10	30	in-vitro	AAEERN
NC1=C(O)C(=O)CC(C(=O)[O-])C1	4102336	560196832	/nfs/dbraw/zinc/19/68/32/560196832.db2.gz	NTKDYXWKDJOXSZ-XINAWCOVSA-N	0	0	171.152	-1.342	10	30	in-vitro	AAEERN
C#C[C@@H](O)[C@H]([NH3+])C(=O)[O-]	5112434	560200566	/nfs/dbraw/zinc/20/05/66/560200566.db2.gz	RBWXRFBKVDBXEG-DMTCNVIQSA-N	0	0	129.115	-1.608	10	30	in-vitro	AAEERN
O=C1C=CC(=O)C1(O)CO	5133123	560200787	/nfs/dbraw/zinc/20/07/87/560200787.db2.gz	ASRUSYCVDJKOBU-UHFFFAOYSA-N	0	0	142.110	-1.582	10	30	in-vitro	AAEERN
CO[C@@H]([C@@H](O)[C@@H](C)O)[C@@H](O)C=O	6036925	560204654	/nfs/dbraw/zinc/20/46/54/560204654.db2.gz	MPQBLCRFUYGBHE-JRTVQGFMSA-N	0	0	178.184	-1.697	10	30	in-vitro	AAEERN
C[C@H](O)[C@@H](O)C[C@H](O)C=O	13508225	560217711	/nfs/dbraw/zinc/21/77/11/560217711.db2.gz	GNTQICZXQYZQNE-ZLUOBGJFSA-N	0	0	148.158	-1.322	10	30	in-vitro	AAEERN
O=C[C@]1(O)OC[C@H](O)[C@@H](O)[C@@H]1O	14438829	560221490	/nfs/dbraw/zinc/22/14/90/560221490.db2.gz	YOWZFXGYLFJKGZ-FSIIMWSLSA-N	0	0	178.140	-3.013	10	30	in-vitro	AAEERN
C=C(CO)[C@H](O)CO	14591194	560222721	/nfs/dbraw/zinc/22/27/21/560222721.db2.gz	PGARYUHLQUORKU-RXMQYKEDSA-N	0	0	118.132	-1.112	10	30	biogenic,in-vitro	AAEERN
C=C(C)C(=O)NC(CO)(CO)CO	33986170	1169070922	/nfs/dbraw/zinc/07/09/22/1169070922.db2.gz	PQWVIUSCFLEBHJ-UHFFFAOYSA-N	0	0	189.211	-1.606	10	30		AAEERN
C#CC(=O)NCCCS(N)(=O)=O	40382956	1169086395	/nfs/dbraw/zinc/08/63/95/1169086395.db2.gz	WUJYLCYBCZEYKZ-UHFFFAOYSA-N	0	0	190.224	-1.586	10	30		AAEERN
C#CCN(CC(N)=O)CC(N)=O	57363567	1169094984	/nfs/dbraw/zinc/09/49/84/1169094984.db2.gz	XZXCVAXCRHAMAR-UHFFFAOYSA-N	0	0	169.184	-2.108	10	30		AAEERN
C#CC(=O)NC[C@H](O)COC	70589631	1169101411	/nfs/dbraw/zinc/10/14/11/1169101411.db2.gz	DHUIUBUOLCFINQ-LURJTMIESA-N	0	0	157.169	-1.257	10	30		AAEERN
C#CC(=O)NC[C@@H](O)COC	70589630	1169101460	/nfs/dbraw/zinc/10/14/60/1169101460.db2.gz	DHUIUBUOLCFINQ-ZCFIWIBFSA-N	0	0	157.169	-1.257	10	30		AAEERN
Cn1cnc(C(=O)NO)n1	82124774	1169107418	/nfs/dbraw/zinc/10/74/18/1169107418.db2.gz	FCFVTYIPIULXJE-UHFFFAOYSA-N	0	0	142.118	-1.066	10	30		AAEERN
C#CC[NH2+]CC(=O)[N-]OC	82413863	1169110253	/nfs/dbraw/zinc/11/02/53/1169110253.db2.gz	DPPPBUHTEDVFMS-UHFFFAOYSA-N	0	0	142.158	-1.113	10	30		AAEERN
C#CCNCC(=O)NC(C)(C)C(N)=O	86157045	1169123241	/nfs/dbraw/zinc/12/32/41/1169123241.db2.gz	KCVZEXKPBDGJCU-UHFFFAOYSA-N	0	0	197.238	-1.411	10	30		AAEERN
N#Cc1nccn1CC(=O)NC(N)=O	87342982	1169123842	/nfs/dbraw/zinc/12/38/42/1169123842.db2.gz	LIUTYEGUGLHLQP-UHFFFAOYSA-N	0	0	193.166	-1.050	10	30		AAEERN
C[C@H](C#N)C(=O)NCCNC(N)=O	98018155	1169132514	/nfs/dbraw/zinc/13/25/14/1169132514.db2.gz	LNJOIJCCGNZUML-RXMQYKEDSA-N	0	0	184.199	-1.069	10	30		AAEERN
C[C@@H](C#N)C(=O)NCCNC(N)=O	98018154	1169132864	/nfs/dbraw/zinc/13/28/64/1169132864.db2.gz	LNJOIJCCGNZUML-YFKPBYRVSA-N	0	0	184.199	-1.069	10	30		AAEERN
N#Cc1cn(C[C@H]([NH3+])C(=O)[O-])nn1	108293503	1169143227	/nfs/dbraw/zinc/14/32/27/1169143227.db2.gz	BGZSUVJXJCZRFH-YFKPBYRVSA-N	0	0	181.155	-1.438	10	30		AAEERN
N#Cc1cn(CC[C@H]([NH3+])C(=O)[O-])nn1	108304482	1169143769	/nfs/dbraw/zinc/14/37/69/1169143769.db2.gz	QWHWXZMUEAVAMT-LURJTMIESA-N	0	0	195.182	-1.048	10	30		AAEERN
C=CCS(=O)(=O)C[C@H](O)CO	238706129	673925640	/nfs/dbraw/zinc/92/56/40/673925640.db2.gz	PWNWLPHCNBUFLU-ZCFIWIBFSA-N	0	0	180.225	-1.060	10	30		AAEERN
C=CCNS(N)(=O)=O	112989202	1169148819	/nfs/dbraw/zinc/14/88/19/1169148819.db2.gz	WYZCPUGQKXYGRV-UHFFFAOYSA-N	0	0	136.176	-1.035	10	30		AAEERN
N#CCS(=O)(=O)NC1(CO)CC1	126563612	1169176409	/nfs/dbraw/zinc/17/64/09/1169176409.db2.gz	FSVKJNJRVFBFMR-UHFFFAOYSA-N	0	0	190.224	-1.046	10	30		AAEERN
C#CCNC(=O)[C@H]1COCCN1	83872172	673963302	/nfs/dbraw/zinc/96/33/02/673963302.db2.gz	ZWNSMOGQSYZDKI-SSDOTTSWSA-N	0	0	168.196	-1.276	10	30		AAEERN
C#CCNC(=O)[C@@H]1COCCN1	83872170	673963415	/nfs/dbraw/zinc/96/34/15/673963415.db2.gz	ZWNSMOGQSYZDKI-ZETCQYMHSA-N	0	0	168.196	-1.276	10	30		AAEERN
N#CCC(=O)NCCNC(N)=O	132780725	1169186869	/nfs/dbraw/zinc/18/68/69/1169186869.db2.gz	ZCPBIUXIMZKCEQ-UHFFFAOYSA-N	0	0	170.172	-1.315	10	30		AAEERN
C#CCCNC(=O)Cn1cnnn1	69791858	673974535	/nfs/dbraw/zinc/97/45/35/673974535.db2.gz	RTHWJWUAQXFPDS-UHFFFAOYSA-N	0	0	179.183	-1.187	10	30		AAEERN
C#CCNC(=O)CN(C)[C@H](C)C(N)=O	711185856	673999205	/nfs/dbraw/zinc/99/92/05/673999205.db2.gz	WZZDSLFDESCBLW-SSDOTTSWSA-N	0	0	197.238	-1.459	10	30		AAEERN
C#CCNC(=O)CN(C)[C@@H](C)C(N)=O	711185858	673999554	/nfs/dbraw/zinc/99/95/54/673999554.db2.gz	WZZDSLFDESCBLW-ZETCQYMHSA-N	0	0	197.238	-1.459	10	30		AAEERN
N#CCC(=O)N1C[C@@H](O)C[C@@H](O)C1	144595259	1169220560	/nfs/dbraw/zinc/22/05/60/1169220560.db2.gz	FJITWWVLEKGVHE-KNVOCYPGSA-N	0	0	184.195	-1.146	10	30		AAEERN
CN(CC#N)C(=O)CC(N)=O	145446415	1169226664	/nfs/dbraw/zinc/22/66/64/1169226664.db2.gz	CIPJACXPIGLPRZ-UHFFFAOYSA-N	0	0	155.157	-1.156	10	30		AAEERN
C#CC(=O)N1CC(O)(C(=O)OC)C1	714490995	674017569	/nfs/dbraw/zinc/01/75/69/674017569.db2.gz	NTUXRLPRMKIZOH-UHFFFAOYSA-N	0	0	183.163	-1.634	10	30		AAEERN
COC(=O)C1(O)CN(C(=O)CC#N)C1	714504291	674017686	/nfs/dbraw/zinc/01/76/86/674017686.db2.gz	PFESTJCOFQCTLY-UHFFFAOYSA-N	0	0	198.178	-1.354	10	30		AAEERN
CC#CC(=O)N1CC(O)(C(=O)OC)C1	714490089	674017856	/nfs/dbraw/zinc/01/78/56/674017856.db2.gz	HPQAJVJIQZCREI-UHFFFAOYSA-N	0	0	197.190	-1.244	10	30		AAEERN
C#CCONC(=O)CCNC(=O)NC	855606426	674039558	/nfs/dbraw/zinc/03/95/58/674039558.db2.gz	HVEVSSMXAQVSNT-UHFFFAOYSA-N	0	0	199.210	-1.014	10	30		AAEERN
C[C@H](C(=O)NO)S(C)(=O)=O	156917703	1169258088	/nfs/dbraw/zinc/25/80/88/1169258088.db2.gz	MALVTBQQGQVNCM-GSVOUGTGSA-N	0	0	167.186	-1.075	10	30		AAEERN
C[C@@H](C(=O)NO)S(C)(=O)=O	156917546	1169258643	/nfs/dbraw/zinc/25/86/43/1169258643.db2.gz	MALVTBQQGQVNCM-VKHMYHEASA-N	0	0	167.186	-1.075	10	30		AAEERN
O=C(NCC#CCO)c1nnc[nH]1	717517053	674048055	/nfs/dbraw/zinc/04/80/55/674048055.db2.gz	BOFBCTJNDLQJON-UHFFFAOYSA-N	0	0	180.167	-1.470	10	30		AAEERN
C#C[C@@H](CO)NS(=O)(=O)NCC	718126999	674059889	/nfs/dbraw/zinc/05/98/89/674059889.db2.gz	STADHUTYVCFGDT-LURJTMIESA-N	0	0	192.240	-1.576	10	30		AAEERN
C#C[C@@H](CO)NC(=O)c1cnn(C)n1	718192964	674060320	/nfs/dbraw/zinc/06/03/20/674060320.db2.gz	IDFRQYBHSNSCNP-LURJTMIESA-N	0	0	194.194	-1.461	10	30		AAEERN
C#C[C@@H](CO)NC(=O)C1=COCCO1	718194602	674061061	/nfs/dbraw/zinc/06/10/61/674061061.db2.gz	BSQOTDCXSOYBKU-ZETCQYMHSA-N	0	0	197.190	-1.015	10	30		AAEERN
C#C[C@H](CO)NC(=O)Cn1cnnn1	718194573	674061065	/nfs/dbraw/zinc/06/10/65/674061065.db2.gz	ZJEKXUKKETWJKB-ZCFIWIBFSA-N	0	0	195.182	-2.217	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@@H]1COCCO1	718194611	674061068	/nfs/dbraw/zinc/06/10/68/674061068.db2.gz	CNQHMQZQIMKXNU-SFYZADRCSA-N	0	0	199.206	-1.488	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@@H]1COCCO1	718194612	674061112	/nfs/dbraw/zinc/06/11/12/674061112.db2.gz	CNQHMQZQIMKXNU-YUMQZZPRSA-N	0	0	199.206	-1.488	10	30		AAEERN
C#C[C@H](CO)NS(=O)(=O)CC	718126884	674059737	/nfs/dbraw/zinc/05/97/37/674059737.db2.gz	QIKKONHVSNUUAR-ZCFIWIBFSA-N	0	0	177.225	-1.080	10	30		AAEERN
C#C[C@@H](CO)NS(=O)(=O)N(C)C	718126952	674059770	/nfs/dbraw/zinc/05/97/70/674059770.db2.gz	SBPUBWZOIFGNLL-LURJTMIESA-N	0	0	192.240	-1.624	10	30		AAEERN
C#C[C@@H](CO)NS(C)(=O)=O	718126316	674059785	/nfs/dbraw/zinc/05/97/85/674059785.db2.gz	FMAFKLRLWYPWFE-YFKPBYRVSA-N	0	0	163.198	-1.470	10	30		AAEERN
C#C[C@@H](CO)NS(=O)(=O)NC	718126667	674059813	/nfs/dbraw/zinc/05/98/13/674059813.db2.gz	KHXRRURIHREALG-YFKPBYRVSA-N	0	0	178.213	-1.966	10	30		AAEERN
C#C[C@H](CO)NS(=O)(=O)N(C)C	718126953	674059816	/nfs/dbraw/zinc/05/98/16/674059816.db2.gz	SBPUBWZOIFGNLL-ZCFIWIBFSA-N	0	0	192.240	-1.624	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@H]1COCCO1	718194610	674061130	/nfs/dbraw/zinc/06/11/30/674061130.db2.gz	CNQHMQZQIMKXNU-JGVFFNPUSA-N	0	0	199.206	-1.488	10	30		AAEERN
C#C[C@@H](CO)NS(=O)(=O)CC	718126883	674059839	/nfs/dbraw/zinc/05/98/39/674059839.db2.gz	QIKKONHVSNUUAR-LURJTMIESA-N	0	0	177.225	-1.080	10	30		AAEERN
C#C[C@H](CO)NS(=O)(=O)NCC	718127000	674059841	/nfs/dbraw/zinc/05/98/41/674059841.db2.gz	STADHUTYVCFGDT-ZCFIWIBFSA-N	0	0	192.240	-1.576	10	30		AAEERN
C#C[C@H](CO)NS(=O)(=O)NC	718126666	674059862	/nfs/dbraw/zinc/05/98/62/674059862.db2.gz	KHXRRURIHREALG-RXMQYKEDSA-N	0	0	178.213	-1.966	10	30		AAEERN
C#C[C@H](CO)NS(C)(=O)=O	718126315	674059880	/nfs/dbraw/zinc/05/98/80/674059880.db2.gz	FMAFKLRLWYPWFE-RXMQYKEDSA-N	0	0	163.198	-1.470	10	30		AAEERN
C#C[C@H](CO)NC(=O)C1=COCCO1	718194601	674061154	/nfs/dbraw/zinc/06/11/54/674061154.db2.gz	BSQOTDCXSOYBKU-SSDOTTSWSA-N	0	0	197.190	-1.015	10	30		AAEERN
C#C[C@@H](CO)NC(=O)Cn1cnnn1	718194572	674061155	/nfs/dbraw/zinc/06/11/55/674061155.db2.gz	ZJEKXUKKETWJKB-LURJTMIESA-N	0	0	195.182	-2.217	10	30		AAEERN
C[C@H](O)[C@H](O)[C@H](O)[C@@H](N)C=O	245380817	674060138	/nfs/dbraw/zinc/06/01/38/674060138.db2.gz	NTBYIQWZAVDRHA-OMMKOOBNSA-N	0	0	163.173	-2.385	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@H]1CNC(=O)C1	718165558	674060226	/nfs/dbraw/zinc/06/02/26/674060226.db2.gz	PWPBILRLGMWYHF-RNFRBKRXSA-N	0	0	196.206	-1.767	10	30		AAEERN
C#C[C@H](CO)NC(=O)c1nnc[nH]1	718163606	674060233	/nfs/dbraw/zinc/06/02/33/674060233.db2.gz	GTRZJKUTKUAXNV-RXMQYKEDSA-N	0	0	180.167	-1.471	10	30		AAEERN
C#C[C@@H](CO)NC(=O)Cn1cccn1	718193263	674060252	/nfs/dbraw/zinc/06/02/52/674060252.db2.gz	LZXYSPWJDREGLQ-QMMMGPOBSA-N	0	0	193.206	-1.007	10	30		AAEERN
C#C[C@H](CO)NC(=O)C(OC)OC	718141340	674060257	/nfs/dbraw/zinc/06/02/57/674060257.db2.gz	JYPTXHSKPGVSKN-ZCFIWIBFSA-N	0	0	187.195	-1.284	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@@H](C)NC(C)=O	718175861	674060273	/nfs/dbraw/zinc/06/02/73/674060273.db2.gz	MAOOVFUSBXWINA-SVRRBLITSA-N	0	0	198.222	-1.379	10	30		AAEERN
C#C[C@H](CO)NC(=O)Cn1cccn1	718193262	674060277	/nfs/dbraw/zinc/06/02/77/674060277.db2.gz	LZXYSPWJDREGLQ-MRVPVSSYSA-N	0	0	193.206	-1.007	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@H](C)NC(C)=O	718175862	674060299	/nfs/dbraw/zinc/06/02/99/674060299.db2.gz	MAOOVFUSBXWINA-XPUUQOCRSA-N	0	0	198.222	-1.379	10	30		AAEERN
C#C[C@H](CO)NC(=O)CN(C)C(C)=O	718151112	674060300	/nfs/dbraw/zinc/06/03/00/674060300.db2.gz	PYMRPNDIHVNULI-MRVPVSSYSA-N	0	0	198.222	-1.425	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@@H]1CNC(=O)C1	718165553	674060325	/nfs/dbraw/zinc/06/03/25/674060325.db2.gz	PWPBILRLGMWYHF-BQBZGAKWSA-N	0	0	196.206	-1.767	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@H]1CNC(=O)C1	718165561	674060326	/nfs/dbraw/zinc/06/03/26/674060326.db2.gz	PWPBILRLGMWYHF-RQJHMYQMSA-N	0	0	196.206	-1.767	10	30		AAEERN
C#C[C@@H](CO)NC(=O)CN(C)C(C)=O	718151113	674060327	/nfs/dbraw/zinc/06/03/27/674060327.db2.gz	PYMRPNDIHVNULI-QMMMGPOBSA-N	0	0	198.222	-1.425	10	30		AAEERN
C#C[C@H](CO)NC(=O)Cn1ccnc1	718192649	674060390	/nfs/dbraw/zinc/06/03/90/674060390.db2.gz	FYWQNAOSYIRYIS-MRVPVSSYSA-N	0	0	193.206	-1.007	10	30		AAEERN
C#C[C@@H](CO)NC(=O)Cn1ccnc1	718192651	674060416	/nfs/dbraw/zinc/06/04/16/674060416.db2.gz	FYWQNAOSYIRYIS-QMMMGPOBSA-N	0	0	193.206	-1.007	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@@H](C)NC(C)=O	718175859	674060425	/nfs/dbraw/zinc/06/04/25/674060425.db2.gz	MAOOVFUSBXWINA-HTRCEHHLSA-N	0	0	198.222	-1.379	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@@H]1CNC(=O)C1	718165555	674060515	/nfs/dbraw/zinc/06/05/15/674060515.db2.gz	PWPBILRLGMWYHF-NKWVEPMBSA-N	0	0	196.206	-1.767	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@H](C)NC(C)=O	718175860	674060555	/nfs/dbraw/zinc/06/05/55/674060555.db2.gz	MAOOVFUSBXWINA-POYBYMJQSA-N	0	0	198.222	-1.379	10	30		AAEERN
C#C[C@@H](CO)NC(=O)C(OC)OC	718141339	674060569	/nfs/dbraw/zinc/06/05/69/674060569.db2.gz	JYPTXHSKPGVSKN-LURJTMIESA-N	0	0	187.195	-1.284	10	30		AAEERN
C#C[C@@H](CO)NC(=O)c1nnc[nH]1	718163607	674060691	/nfs/dbraw/zinc/06/06/91/674060691.db2.gz	GTRZJKUTKUAXNV-YFKPBYRVSA-N	0	0	180.167	-1.471	10	30		AAEERN
C#C[C@H](CO)NC(=O)c1cnn(C)n1	718192967	674060702	/nfs/dbraw/zinc/06/07/02/674060702.db2.gz	IDFRQYBHSNSCNP-ZCFIWIBFSA-N	0	0	194.194	-1.461	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@H]1COCCO1	718194609	674061158	/nfs/dbraw/zinc/06/11/58/674061158.db2.gz	CNQHMQZQIMKXNU-HTQZYQBOSA-N	0	0	199.206	-1.488	10	30		AAEERN
C#CCN(CC(=O)NC)CC(=O)NC	720582863	674070836	/nfs/dbraw/zinc/07/08/36/674070836.db2.gz	CLFMJVWLIPZLCF-UHFFFAOYSA-N	0	0	197.238	-1.586	10	30		AAEERN
CC#CC(=O)NC[C@@H](O)C(N)=O	228505991	1169383380	/nfs/dbraw/zinc/38/33/80/1169383380.db2.gz	UBONHABMVIOWHM-RXMQYKEDSA-N	0	0	170.168	-2.028	10	30		AAEERN
CC#CC(=O)NC[C@H](O)C(N)=O	228505998	1169383987	/nfs/dbraw/zinc/38/39/87/1169383987.db2.gz	UBONHABMVIOWHM-YFKPBYRVSA-N	0	0	170.168	-2.028	10	30		AAEERN
C#CC(=O)NC(CC)(CO)CO	230906400	1169401356	/nfs/dbraw/zinc/40/13/56/1169401356.db2.gz	QZGQAAKXBGYCIE-UHFFFAOYSA-N	0	0	171.196	-1.131	10	30		AAEERN
C#CC(=O)NCCC(=O)NC(N)=O	306150286	1169464288	/nfs/dbraw/zinc/46/42/88/1169464288.db2.gz	AXKMSIVRTCFYEV-UHFFFAOYSA-N	0	0	183.167	-1.679	10	30		AAEERN
NC(=O)Cn1cc(C(=O)NO)nn1	306236684	1169467049	/nfs/dbraw/zinc/46/70/49/1169467049.db2.gz	FDXUYFHEMCIPIL-UHFFFAOYSA-N	0	0	185.143	-2.118	10	30		AAEERN
CC#CC(=O)N1C[C@@H](O)[C@@H](CO)C1	306271708	1169470276	/nfs/dbraw/zinc/47/02/76/1169470276.db2.gz	UOMZEZBUOSRUPQ-HTQZYQBOSA-N	0	0	183.207	-1.179	10	30		AAEERN
C[C@H](NC(N)=O)C(=O)NCC#N	306383036	1169476068	/nfs/dbraw/zinc/47/60/68/1169476068.db2.gz	BUDCDKBJQFBHIF-BYPYZUCNSA-N	0	0	170.172	-1.317	10	30		AAEERN
CS(=O)(=O)CCC(=O)NO	306478928	1169481903	/nfs/dbraw/zinc/48/19/03/1169481903.db2.gz	DUESXSFUQGFCTH-UHFFFAOYSA-N	0	0	167.186	-1.074	10	30		AAEERN
N#CCNC(=O)Cn1cnnn1	306479462	1169482075	/nfs/dbraw/zinc/48/20/75/1169482075.db2.gz	DLBKOXSCIRNZTE-UHFFFAOYSA-N	0	0	166.144	-1.687	10	30		AAEERN
C#CC(=O)N(C)[C@@H]1COC[C@H]1O	306702895	1169487275	/nfs/dbraw/zinc/48/72/75/1169487275.db2.gz	AIASXDPILLACBI-RNFRBKRXSA-N	0	0	169.180	-1.162	10	30		AAEERN
N#CCOC(=O)CC(N)=O	306868169	1169492050	/nfs/dbraw/zinc/49/20/50/1169492050.db2.gz	QPDZMOUYZPKOTG-UHFFFAOYSA-N	0	0	142.114	-1.071	10	30		AAEERN
C#CC(=O)N1C[C@H](O)C[C@@H]1CO	307200451	1169506591	/nfs/dbraw/zinc/50/65/91/1169506591.db2.gz	DDUNEOMNJZGPIK-RNFRBKRXSA-N	0	0	169.180	-1.426	10	30		AAEERN
C#CC(=O)N1C[C@H]2C(=O)NC(=O)[C@H]2C1	307244596	1169511882	/nfs/dbraw/zinc/51/18/82/1169511882.db2.gz	VARYPAAADVHLRU-OLQVQODUSA-N	0	0	192.174	-1.649	10	30		AAEERN
N#CCN1C[C@H](O)[C@@H](CO)C1	307294338	1169513696	/nfs/dbraw/zinc/51/36/96/1169513696.db2.gz	GGXQAKSKTIZLHR-RQJHMYQMSA-N	0	0	156.185	-1.205	10	30		AAEERN
N#CCN1C[C@@H](O)[C@H](CO)C1	307294336	1169513303	/nfs/dbraw/zinc/51/33/03/1169513303.db2.gz	GGXQAKSKTIZLHR-NKWVEPMBSA-N	0	0	156.185	-1.205	10	30		AAEERN
N#CCN1C[C@@H](O)[C@@H](CO)C1	307294337	1169513807	/nfs/dbraw/zinc/51/38/07/1169513807.db2.gz	GGXQAKSKTIZLHR-RNFRBKRXSA-N	0	0	156.185	-1.205	10	30		AAEERN
N#CCN1C[C@@H](CO)[C@@H](O)C1	307294335	1169513887	/nfs/dbraw/zinc/51/38/87/1169513887.db2.gz	GGXQAKSKTIZLHR-BQBZGAKWSA-N	0	0	156.185	-1.205	10	30		AAEERN
N#CCNC(=O)C1(NC(N)=O)CC1	307544508	1169526714	/nfs/dbraw/zinc/52/67/14/1169526714.db2.gz	WIWRGOGPCCQLCI-UHFFFAOYSA-N	0	0	182.183	-1.173	10	30		AAEERN
N#CCNC(=O)Cn1ccnn1	307575030	1169527621	/nfs/dbraw/zinc/52/76/21/1169527621.db2.gz	ICNVHARYJFJQBN-UHFFFAOYSA-N	0	0	165.156	-1.082	10	30		AAEERN
CC#CC(=O)NC(C(N)=O)C(N)=O	307703025	1169536522	/nfs/dbraw/zinc/53/65/22/1169536522.db2.gz	UYZWDEMGQKIOSJ-UHFFFAOYSA-N	0	0	183.167	-2.535	10	30		AAEERN
N#CCCNC(=O)CC(N)=O	307695455	1169536861	/nfs/dbraw/zinc/53/68/61/1169536861.db2.gz	BWUQOWTXBATYAH-UHFFFAOYSA-N	0	0	155.157	-1.108	10	30		AAEERN
NC(CCO)=NOCCO	307715930	1169538498	/nfs/dbraw/zinc/53/84/98/1169538498.db2.gz	GRYHHMLYJNKGNM-UHFFFAOYSA-N	0	0	148.162	-1.350	10	30		AAEERN
C#CC(=O)N(C)C[C@H](O)CO	307727117	1169538985	/nfs/dbraw/zinc/53/89/85/1169538985.db2.gz	DZBMDBLOWCLAOC-LURJTMIESA-N	0	0	157.169	-1.569	10	30		AAEERN
C=CCNC(=O)NC[C@@H](O)CO	327824125	1169558935	/nfs/dbraw/zinc/55/89/35/1169558935.db2.gz	AAPBOIRFFHNBHB-ZCFIWIBFSA-N	0	0	174.200	-1.175	10	30		AAEERN
Cn1ccc(C=NNCC(N)=O)n1	378855812	1169563690	/nfs/dbraw/zinc/56/36/90/1169563690.db2.gz	KGSLJFHULPCKEZ-UHFFFAOYSA-N	0	0	181.199	-1.171	10	30		AAEERN
Cn1cc(C=NNCC(N)=O)cn1	379367931	1169576905	/nfs/dbraw/zinc/57/69/05/1169576905.db2.gz	WHOCTVXQAJERKG-UHFFFAOYSA-N	0	0	181.199	-1.171	10	30		AAEERN
C#CC(=O)N[C@@H](CO)C(=O)OCC	379378278	1169579466	/nfs/dbraw/zinc/57/94/66/1169579466.db2.gz	ADZOIHXMJLBYAU-LURJTMIESA-N	0	0	185.179	-1.340	10	30		AAEERN
C#CC(=O)N[C@H](CO)C(=O)OCC	379378283	1169579774	/nfs/dbraw/zinc/57/97/74/1169579774.db2.gz	ADZOIHXMJLBYAU-ZCFIWIBFSA-N	0	0	185.179	-1.340	10	30		AAEERN
NC(=O)CNN=Cc1cnc(N)nc1	379646394	1169592642	/nfs/dbraw/zinc/59/26/42/1169592642.db2.gz	YMTNQNSUZVTWHG-UHFFFAOYSA-N	0	0	194.198	-1.702	10	30		AAEERN
NC(=O)CNN=Cc1cncnc1	382007096	1169600178	/nfs/dbraw/zinc/60/01/78/1169600178.db2.gz	BLLYNKBYYYBZOK-UHFFFAOYSA-N	0	0	179.183	-1.115	10	30		AAEERN
C[C@@H](O)[C@@H](CO)NC(=O)CC#N	387514265	1169616423	/nfs/dbraw/zinc/61/64/23/1169616423.db2.gz	GEWHIZIBXKFXFA-PHDIDXHHSA-N	0	0	172.184	-1.242	10	30		AAEERN
C=C(CO)C(=O)NC1(C(N)=O)CC1	388259250	1169622097	/nfs/dbraw/zinc/62/20/97/1169622097.db2.gz	CLOHALVBYBUQMR-UHFFFAOYSA-N	0	0	184.195	-1.331	10	30		AAEERN
Cn1ccnc1C=NNCC(N)=O	388267453	1169623378	/nfs/dbraw/zinc/62/33/78/1169623378.db2.gz	FSAUOQRVXCOTAW-UHFFFAOYSA-N	0	0	181.199	-1.171	10	30		AAEERN
C=CCOCC(=O)NCC(N)=O	388491876	1169627162	/nfs/dbraw/zinc/62/71/62/1169627162.db2.gz	HSMDXSAWVWHSTH-UHFFFAOYSA-N	0	0	172.184	-1.210	10	30		AAEERN
C#CC(=O)N[C@@H]1CCOC[C@H]1O	606250443	1169690312	/nfs/dbraw/zinc/69/03/12/1169690312.db2.gz	RAYFOKPUKGWOHS-RNFRBKRXSA-N	0	0	169.180	-1.114	10	30		AAEERN
C#CC(=O)N[C@H]1COCC[C@@H]1O	606250284	1169690518	/nfs/dbraw/zinc/69/05/18/1169690518.db2.gz	CGMQRIDCEBUNAJ-BQBZGAKWSA-N	0	0	169.180	-1.114	10	30		AAEERN
C#CC(=O)N[C@@H]1COCC[C@H]1O	606250286	1169690716	/nfs/dbraw/zinc/69/07/16/1169690716.db2.gz	CGMQRIDCEBUNAJ-RNFRBKRXSA-N	0	0	169.180	-1.114	10	30		AAEERN
C#CC(=O)NC[C@@H]1CN(C)CCN1C	606270366	1169694340	/nfs/dbraw/zinc/69/43/40/1169694340.db2.gz	HNBXTJOAKWOLDM-SECBINFHSA-N	0	0	195.266	-1.018	10	30		AAEERN
C#CC(=O)NC[C@H]1CN(C)CCN1C	606270368	1169695374	/nfs/dbraw/zinc/69/53/74/1169695374.db2.gz	HNBXTJOAKWOLDM-VIFPVBQESA-N	0	0	195.266	-1.018	10	30		AAEERN
C=CCS(=O)(=O)NCC(=O)NC	711092097	1169730090	/nfs/dbraw/zinc/73/00/90/1169730090.db2.gz	FNBYJIYPUAZNFR-UHFFFAOYSA-N	0	0	192.240	-1.162	10	30		AAEERN
C=CCS(=O)(=O)NCCC(N)=O	711093228	1169731293	/nfs/dbraw/zinc/73/12/93/1169731293.db2.gz	MVFUXAGYMNFPDY-UHFFFAOYSA-N	0	0	192.240	-1.033	10	30		AAEERN
C=C[C@@H](CO)NC(=O)Cn1cnnn1	717553163	1169745421	/nfs/dbraw/zinc/74/54/21/1169745421.db2.gz	YBSYQDOVIASASC-LURJTMIESA-N	0	0	197.198	-1.664	10	30		AAEERN
C=C[C@@H](CO)NC(=O)[C@@H]1CNC(=O)C1	717508284	1169745838	/nfs/dbraw/zinc/74/58/38/1169745838.db2.gz	NCOHRMZIJPXNHM-BQBZGAKWSA-N	0	0	198.222	-1.214	10	30		AAEERN
C=C[C@@H](CO)NC(=O)Cn1cncn1	717551860	1169746076	/nfs/dbraw/zinc/74/60/76/1169746076.db2.gz	KPLACBYYJKHZCR-ZETCQYMHSA-N	0	0	196.210	-1.059	10	30		AAEERN
C=C[C@@H](CO)NC(=O)[C@@H]1CCC(=O)N1	717557335	1169746431	/nfs/dbraw/zinc/74/64/31/1169746431.db2.gz	WXQDCLJEPCJPOK-BQBZGAKWSA-N	0	0	198.222	-1.072	10	30		AAEERN
C=C[C@@H](CO)NC(=O)[C@H]1CNC(=O)C1	717508285	1169746960	/nfs/dbraw/zinc/74/69/60/1169746960.db2.gz	NCOHRMZIJPXNHM-RQJHMYQMSA-N	0	0	198.222	-1.214	10	30		AAEERN
C=C[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1	717557336	1169747205	/nfs/dbraw/zinc/74/72/05/1169747205.db2.gz	WXQDCLJEPCJPOK-NKWVEPMBSA-N	0	0	198.222	-1.072	10	30		AAEERN
C#C[C@H](CO)NC(=O)[C@@H]1CCC(=O)N1	718193280	1169751911	/nfs/dbraw/zinc/75/19/11/1169751911.db2.gz	MEWKBPXQFWBZJQ-RQJHMYQMSA-N	0	0	196.206	-1.625	10	30		AAEERN
C#C[C@H](CO)NC(=O)c1nnn(C)n1	718156656	1169752018	/nfs/dbraw/zinc/75/20/18/1169752018.db2.gz	QWCWGJYYHTZLIX-RXMQYKEDSA-N	0	0	195.182	-2.066	10	30		AAEERN
C#C[C@@H](CO)NC(=O)[C@@H]1CCC(=O)N1	718193278	1169752453	/nfs/dbraw/zinc/75/24/53/1169752453.db2.gz	MEWKBPXQFWBZJQ-BQBZGAKWSA-N	0	0	196.206	-1.625	10	30		AAEERN
C#C[C@@H](CO)NC(=O)c1nnn(C)n1	718156657	1169752481	/nfs/dbraw/zinc/75/24/81/1169752481.db2.gz	QWCWGJYYHTZLIX-YFKPBYRVSA-N	0	0	195.182	-2.066	10	30		AAEERN
C#CC(=O)N1CCN(C(N)=O)CC1	722196786	1169765579	/nfs/dbraw/zinc/76/55/79/1169765579.db2.gz	XLKZSURYVQXTAP-UHFFFAOYSA-N	0	0	181.195	-1.158	10	30		AAEERN
N#CCC(=O)Nn1ccc(=O)[nH]c1=O	1168869965	1169806137	/nfs/dbraw/zinc/80/61/37/1169806137.db2.gz	YMNGZMGKEXTIBH-UHFFFAOYSA-N	0	0	194.150	-1.067	10	30		AAEERN
N#Cc1cc(NS(N)(=O)=O)ccn1	1260075167	1170109545	/nfs/dbraw/zinc/10/95/45/1170109545.db2.gz	ZJIXCSZLLNADIM-UHFFFAOYSA-N	0	0	198.207	-1.009	10	30		AAEERN
CC(=NNCC(N)=O)c1cnnn1C	1261236458	1170111755	/nfs/dbraw/zinc/11/17/55/1170111755.db2.gz	JMYJFPGTYKOYGD-UHFFFAOYSA-N	0	0	196.214	-1.386	10	30		AAEERN
CC(Cn1cncn1)=NNCC(N)=O	1261653302	1170117562	/nfs/dbraw/zinc/11/75/62/1170117562.db2.gz	HFFKGWSZGLIHAN-UHFFFAOYSA-N	0	0	196.214	-1.271	10	30		AAEERN
C#CCN1NC(=O)COCC1=O	1261890529	1170120502	/nfs/dbraw/zinc/12/05/02/1170120502.db2.gz	GUGFWTDYLVLVRS-UHFFFAOYSA-N	0	0	168.152	-1.490	10	30		AAEERN
C#C[C@H](CO)NC(=O)Cc1nc[nH]n1	1261877924	1170120852	/nfs/dbraw/zinc/12/08/52/1170120852.db2.gz	WXWPBVRZWHZGRG-ZCFIWIBFSA-N	0	0	194.194	-1.543	10	30		AAEERN
C#C[C@@H](CO)NC(=O)Cc1nc[nH]n1	1261877923	1170121654	/nfs/dbraw/zinc/12/16/54/1170121654.db2.gz	WXWPBVRZWHZGRG-LURJTMIESA-N	0	0	194.194	-1.543	10	30		AAEERN
C#CC(=O)N1CC2(CNC(=O)O2)C1	1262379956	1170130275	/nfs/dbraw/zinc/13/02/75/1170130275.db2.gz	RAGRSIOEHZKOMK-UHFFFAOYSA-N	0	0	180.163	-1.060	10	30		AAEERN
C[C@H](CNCC#N)N(C)C(=O)C(N)=O	1268084611	1170151616	/nfs/dbraw/zinc/15/16/16/1170151616.db2.gz	OYJJRHODWAVBEN-ZCFIWIBFSA-N	0	0	198.226	-1.568	10	30		AAEERN
CCN(CCNCC#N)C(=O)C(N)=O	1268476204	1170152409	/nfs/dbraw/zinc/15/24/09/1170152409.db2.gz	QGSJGZOYDZZBFV-UHFFFAOYSA-N	0	0	198.226	-1.567	10	30		AAEERN
C[C@@H](CNCC#N)N(C)C(=O)C(N)=O	1268084596	1170153071	/nfs/dbraw/zinc/15/30/71/1170153071.db2.gz	OYJJRHODWAVBEN-LURJTMIESA-N	0	0	198.226	-1.568	10	30		AAEERN
C[C@H](CN(C)CC#N)NC(=O)C(N)=O	1268747187	1170153664	/nfs/dbraw/zinc/15/36/64/1170153664.db2.gz	SBEJKMIEVMSERI-ZCFIWIBFSA-N	0	0	198.226	-1.568	10	30		AAEERN
C[C@@H](CN(C)CC#N)NC(=O)C(N)=O	1268747186	1170154555	/nfs/dbraw/zinc/15/45/55/1170154555.db2.gz	SBEJKMIEVMSERI-LURJTMIESA-N	0	0	198.226	-1.568	10	30		AAEERN
CON=CC(=O)NCCOCCO	1290712609	1170171057	/nfs/dbraw/zinc/17/10/57/1170171057.db2.gz	VZMNACOFBPVTSS-UHFFFAOYSA-N	0	0	190.199	-1.256	10	30		AAEERN
CC#CCNC(=O)[C@H](CO)NC(N)=O	1295809286	1170172879	/nfs/dbraw/zinc/17/28/79/1170172879.db2.gz	SJDWFKNGUWVHFX-LURJTMIESA-N	0	0	199.210	-1.845	10	30		AAEERN
C[C@@H](C#N)NC(=O)Cn1nnc(N)n1	1296414044	1170173062	/nfs/dbraw/zinc/17/30/62/1170173062.db2.gz	XKJMHGYLXBDBJZ-BYPYZUCNSA-N	0	0	195.186	-1.716	10	30		AAEERN
C=C(CO)C(=O)NCc1cn[nH]n1	1294475906	1170173170	/nfs/dbraw/zinc/17/31/70/1170173170.db2.gz	UKLMIRCKWCWKDE-UHFFFAOYSA-N	0	0	182.183	-1.031	10	30		AAEERN
CC#CCNC(=O)[C@@H](CO)NC(N)=O	1295809292	1170173228	/nfs/dbraw/zinc/17/32/28/1170173228.db2.gz	SJDWFKNGUWVHFX-ZCFIWIBFSA-N	0	0	199.210	-1.845	10	30		AAEERN
C[C@@H](C#N)NC(=O)Cn1cnc(N)n1	1296414031	1170175146	/nfs/dbraw/zinc/17/51/46/1170175146.db2.gz	WUXNGHWXDAIROA-YFKPBYRVSA-N	0	0	194.198	-1.111	10	30		AAEERN
N#C[C@H](CO)NC(=O)Cn1ncnn1	1297880354	1170176399	/nfs/dbraw/zinc/17/63/99/1170176399.db2.gz	LVGWTULEHXWPMJ-RXMQYKEDSA-N	0	0	196.170	-2.326	10	30		AAEERN
Cc1nn[nH]c1C(=O)N[C@@H](C#N)CO	1297879895	1170176407	/nfs/dbraw/zinc/17/64/07/1170176407.db2.gz	GNPFMQXRKWUFNY-YFKPBYRVSA-N	0	0	195.182	-1.273	10	30		AAEERN
Cc1nn[nH]c1C(=O)N[C@H](C#N)CO	1297879883	1170176423	/nfs/dbraw/zinc/17/64/23/1170176423.db2.gz	GNPFMQXRKWUFNY-RXMQYKEDSA-N	0	0	195.182	-1.273	10	30		AAEERN
N#C[C@H](CO)NC(=O)C1(O)COC1	1297879772	1170176432	/nfs/dbraw/zinc/17/64/32/1170176432.db2.gz	FHDRGOMXYCDBPY-RXMQYKEDSA-N	0	0	186.167	-2.252	10	30		AAEERN
CCNC(=O)CC(=O)N[C@H](C#N)CO	1297879959	1170176510	/nfs/dbraw/zinc/17/65/10/1170176510.db2.gz	HDVCQWFOGIOADN-ZCFIWIBFSA-N	0	0	199.210	-1.487	10	30		AAEERN
N#C[C@@H](CO)NC(=O)C1(O)COC1	1297879773	1170176772	/nfs/dbraw/zinc/17/67/72/1170176772.db2.gz	FHDRGOMXYCDBPY-YFKPBYRVSA-N	0	0	186.167	-2.252	10	30		AAEERN
N#C[C@@H](CO)NC(=O)Cn1ncnn1	1297880355	1170176813	/nfs/dbraw/zinc/17/68/13/1170176813.db2.gz	LVGWTULEHXWPMJ-YFKPBYRVSA-N	0	0	196.170	-2.326	10	30		AAEERN
CCNC(=O)CC(=O)N[C@@H](C#N)CO	1297879958	1170176943	/nfs/dbraw/zinc/17/69/43/1170176943.db2.gz	HDVCQWFOGIOADN-LURJTMIESA-N	0	0	199.210	-1.487	10	30		AAEERN
C=C(CO)C(=O)NC[C@@H](O)CO	1304472847	1170178070	/nfs/dbraw/zinc/17/80/70/1170178070.db2.gz	SLQOOGMVFQORNS-ZCFIWIBFSA-N	0	0	175.184	-1.996	10	30		AAEERN
C=C[C@](C)(O)C(=O)NC[C@@H](O)CO	1304471694	1170178176	/nfs/dbraw/zinc/17/81/76/1170178176.db2.gz	KYWBKSQLDDPSFG-SVRRBLITSA-N	0	0	189.211	-1.607	10	30		AAEERN
COCC#CC(=O)NN1CCOCC1	1306237813	1170178607	/nfs/dbraw/zinc/17/86/07/1170178607.db2.gz	MKIHCPOBUTZSBD-UHFFFAOYSA-N	0	0	198.222	-1.000	10	30		AAEERN
C=C(CO)C(=O)N[C@H]1CCNC1=O	1301421131	1170178648	/nfs/dbraw/zinc/17/86/48/1170178648.db2.gz	YVHIPZPVKNMVTH-LURJTMIESA-N	0	0	184.195	-1.460	10	30		AAEERN
C=C[C@@](C)(O)C(=O)NC[C@@H](O)CO	1304471693	1170178871	/nfs/dbraw/zinc/17/88/71/1170178871.db2.gz	KYWBKSQLDDPSFG-HTRCEHHLSA-N	0	0	189.211	-1.607	10	30		AAEERN
C=C(CO)C(=O)N1CC(C(N)=O)C1	1302787820	1170178968	/nfs/dbraw/zinc/17/89/68/1170178968.db2.gz	JMKFUPJTXTYMBA-UHFFFAOYSA-N	0	0	184.195	-1.521	10	30		AAEERN
C=C(CO)C(=O)NCc1cn(C)nn1	1300269914	1170179370	/nfs/dbraw/zinc/17/93/70/1170179370.db2.gz	AQMCYADWNQHPPA-UHFFFAOYSA-N	0	0	196.210	-1.020	10	30		AAEERN
C[C@H](CNC(=O)CC(N)=O)NCC#N	1317231480	1170194476	/nfs/dbraw/zinc/19/44/76/1170194476.db2.gz	NDUFYGWOBVPSKA-ZCFIWIBFSA-N	0	0	198.226	-1.520	10	30		AAEERN
CC[C@@H](CNC(=O)C(N)=O)NCC#N	1318570348	1170195286	/nfs/dbraw/zinc/19/52/86/1170195286.db2.gz	ZPQHDBCYCAHJBU-LURJTMIESA-N	0	0	198.226	-1.520	10	30		AAEERN
C[C@@H](CNC(=O)CC(N)=O)NCC#N	1317231435	1170195513	/nfs/dbraw/zinc/19/55/13/1170195513.db2.gz	NDUFYGWOBVPSKA-LURJTMIESA-N	0	0	198.226	-1.520	10	30		AAEERN
CC[C@H](CNC(=O)C(N)=O)NCC#N	1318570349	1170196358	/nfs/dbraw/zinc/19/63/58/1170196358.db2.gz	ZPQHDBCYCAHJBU-ZCFIWIBFSA-N	0	0	198.226	-1.520	10	30		AAEERN
C[C@H](CNCC#N)CNC(=O)C(N)=O	1319233661	1170196969	/nfs/dbraw/zinc/19/69/69/1170196969.db2.gz	RCLGIPDXRIMHFT-ZCFIWIBFSA-N	0	0	198.226	-1.663	10	30		AAEERN
N#C[C@@H]1CN(C(=O)CC(N)=O)CCO1	1318917357	1170198673	/nfs/dbraw/zinc/19/86/73/1170198673.db2.gz	VVCNNASKWVRAPO-ZCFIWIBFSA-N	0	0	197.194	-1.387	10	30		AAEERN
N#C[C@H]1CN(C(=O)CC(N)=O)CCO1	1318917056	1170198701	/nfs/dbraw/zinc/19/87/01/1170198701.db2.gz	VVCNNASKWVRAPO-LURJTMIESA-N	0	0	197.194	-1.387	10	30		AAEERN
N#C[C@@H]1COCCN1C(=O)CC(N)=O	1319073577	1170199520	/nfs/dbraw/zinc/19/95/20/1170199520.db2.gz	TYLIZZQCUDFNGM-ZCFIWIBFSA-N	0	0	197.194	-1.387	10	30		AAEERN
C[C@@H](CNCC#N)CNC(=O)C(N)=O	1319233655	1170199778	/nfs/dbraw/zinc/19/97/78/1170199778.db2.gz	RCLGIPDXRIMHFT-LURJTMIESA-N	0	0	198.226	-1.663	10	30		AAEERN
N#C[C@H]1COCCN1C(=O)CC(N)=O	1319073575	1170199817	/nfs/dbraw/zinc/19/98/17/1170199817.db2.gz	TYLIZZQCUDFNGM-LURJTMIESA-N	0	0	197.194	-1.387	10	30		AAEERN
CCC(=O)NC[C@@H](O)CNCC#N	1320188959	1170203653	/nfs/dbraw/zinc/20/36/53/1170203653.db2.gz	OJLBRBWTJSGEGB-ZETCQYMHSA-N	0	0	185.227	-1.013	10	30		AAEERN
CCC(=O)NC[C@H](O)CNCC#N	1320188721	1170205685	/nfs/dbraw/zinc/20/56/85/1170205685.db2.gz	OJLBRBWTJSGEGB-SSDOTTSWSA-N	0	0	185.227	-1.013	10	30		AAEERN
C#CCC[C@@H](O)CNC(=O)CC(N)=O	1321648590	1170213714	/nfs/dbraw/zinc/21/37/14/1170213714.db2.gz	OXRPXEBSBDALIT-SSDOTTSWSA-N	0	0	198.222	-1.248	10	30		AAEERN
C#CCC[C@H](O)CNC(=O)CC(N)=O	1321648591	1170214294	/nfs/dbraw/zinc/21/42/94/1170214294.db2.gz	OXRPXEBSBDALIT-ZETCQYMHSA-N	0	0	198.222	-1.248	10	30		AAEERN
N#CCC1(O)CN(C(=O)CC(N)=O)C1	1321510872	1170214395	/nfs/dbraw/zinc/21/43/95/1170214395.db2.gz	FQQWNJBNXIKJCK-UHFFFAOYSA-N	0	0	197.194	-1.651	10	30		AAEERN
C#CC[N@@H+](C)C[C@@H](C)NC(=O)C(N)=O	1322238313	1170216679	/nfs/dbraw/zinc/21/66/79/1170216679.db2.gz	SQLMLTHWWCZBRA-SSDOTTSWSA-N	0	0	197.238	-1.459	10	30		AAEERN
C#CC[N@@H+](C)C[C@H](C)NC(=O)C(N)=O	1322238314	1170218116	/nfs/dbraw/zinc/21/81/16/1170218116.db2.gz	SQLMLTHWWCZBRA-ZETCQYMHSA-N	0	0	197.238	-1.459	10	30		AAEERN
CC#CC(=O)N(C)[C@@H](COC)C(N)=O	1324600119	1170225610	/nfs/dbraw/zinc/22/56/10/1170225610.db2.gz	GQXDTYADHJUALB-ZETCQYMHSA-N	0	0	198.222	-1.032	10	30		AAEERN
C=C(CO)C(=O)NCc1cnn(C)n1	1324672392	1170228043	/nfs/dbraw/zinc/22/80/43/1170228043.db2.gz	MONNWSSKRVXPPN-UHFFFAOYSA-N	0	0	196.210	-1.020	10	30		AAEERN
CC(=O)NCC1(O)CN(CC#N)C1	1325168902	1170229800	/nfs/dbraw/zinc/22/98/00/1170229800.db2.gz	NTBIOEVUPJYVSN-UHFFFAOYSA-N	0	0	183.211	-1.307	10	30		AAEERN
CC(=O)N(CCO)CCNCC#N	1325956735	1170236221	/nfs/dbraw/zinc/23/62/21/1170236221.db2.gz	IOCFSQURMRFNPM-UHFFFAOYSA-N	0	0	185.227	-1.060	10	30		AAEERN
CC#CC[C@@H](CO)NC(=O)CC(N)=O	1326663177	1170242147	/nfs/dbraw/zinc/24/21/47/1170242147.db2.gz	IPHUKFDIADPBSU-ZETCQYMHSA-N	0	0	198.222	-1.248	10	30		AAEERN
CC#CC[C@H](CO)NC(=O)CC(N)=O	1326663176	1170243246	/nfs/dbraw/zinc/24/32/46/1170243246.db2.gz	IPHUKFDIADPBSU-SSDOTTSWSA-N	0	0	198.222	-1.248	10	30		AAEERN
N#C[C@@H](CO)NC(=O)[C@@H]1[C@H]2COC[C@H]21	1328407500	1170260698	/nfs/dbraw/zinc/26/06/98/1170260698.db2.gz	OVCOSPGLGBUNGF-RULNZFCNSA-N	0	0	196.206	-1.121	10	30		AAEERN
N#C[C@H](CO)NC(=O)[C@@H]1[C@H]2COC[C@H]21	1328407498	1170261382	/nfs/dbraw/zinc/26/13/82/1170261382.db2.gz	OVCOSPGLGBUNGF-NGJRWZKOSA-N	0	0	196.206	-1.121	10	30		AAEERN
C[C@@H](CCNC(=O)C(N)=O)NCC#N	1328403784	1170262804	/nfs/dbraw/zinc/26/28/04/1170262804.db2.gz	ZHUPMIYVRJJPTP-LURJTMIESA-N	0	0	198.226	-1.520	10	30		AAEERN
C#C[C@@H](CO)NC(=O)CCNC(N)=O	1328724917	1170265116	/nfs/dbraw/zinc/26/51/16/1170265116.db2.gz	RDBHTXPTCJLDBB-LURJTMIESA-N	0	0	199.210	-1.845	10	30		AAEERN
C#C[C@H](CO)NC(=O)CCNC(N)=O	1328724925	1170265138	/nfs/dbraw/zinc/26/51/38/1170265138.db2.gz	RDBHTXPTCJLDBB-ZCFIWIBFSA-N	0	0	199.210	-1.845	10	30		AAEERN
C#C[C@@H](CO)NC(=O)C1(C(N)=O)CC1	1328724618	1170265242	/nfs/dbraw/zinc/26/52/42/1170265242.db2.gz	PQOKOWVJVINDFM-LURJTMIESA-N	0	0	196.206	-1.638	10	30		AAEERN
C#C[C@H](CO)NC(=O)C1(C(N)=O)CC1	1328724619	1170265369	/nfs/dbraw/zinc/26/53/69/1170265369.db2.gz	PQOKOWVJVINDFM-ZCFIWIBFSA-N	0	0	196.206	-1.638	10	30		AAEERN
CC#CC(=O)N1C[C@H](O)C[C@H]1C(N)=O	1329088152	1170265967	/nfs/dbraw/zinc/26/59/67/1170265967.db2.gz	XOEXWLYBNKMLQO-RQJHMYQMSA-N	0	0	196.206	-1.543	10	30		AAEERN
C=C(CO)C(=O)NC[C@H](O)[C@@H](C)O	1329601638	1170268515	/nfs/dbraw/zinc/26/85/15/1170268515.db2.gz	KJWZZJFZFPPLKJ-RQJHMYQMSA-N	0	0	189.211	-1.607	10	30		AAEERN
C=C(CO)C(=O)NC[C@@H](O)[C@@H](C)O	1329601637	1170268581	/nfs/dbraw/zinc/26/85/81/1170268581.db2.gz	KJWZZJFZFPPLKJ-RNFRBKRXSA-N	0	0	189.211	-1.607	10	30		AAEERN
C=C(CO)C(=O)N[C@H]1C[C@H](C(N)=O)C1	1329544982	1170268706	/nfs/dbraw/zinc/26/87/06/1170268706.db2.gz	PYOOYIPCWPWHNQ-LJGSYFOKSA-N	0	0	198.222	-1.085	10	30		AAEERN
C=C(CO)C(=O)NC[C@H](O)[C@H](C)O	1329601616	1170268769	/nfs/dbraw/zinc/26/87/69/1170268769.db2.gz	KJWZZJFZFPPLKJ-BQBZGAKWSA-N	0	0	189.211	-1.607	10	30		AAEERN
C=C(CO)C(=O)NC[C@@H](O)[C@H](C)O	1329601635	1170268918	/nfs/dbraw/zinc/26/89/18/1170268918.db2.gz	KJWZZJFZFPPLKJ-NKWVEPMBSA-N	0	0	189.211	-1.607	10	30		AAEERN
C#CCN(CC#CC)C(=O)C(N)=O	1329792106	1170271763	/nfs/dbraw/zinc/27/17/63/1170271763.db2.gz	GXQFENWTSDTQFW-UHFFFAOYSA-N	0	0	178.191	-1.043	10	30		AAEERN
N#CCN(C(=O)C(N)=O)C1CC1	1330218925	1170276550	/nfs/dbraw/zinc/27/65/50/1170276550.db2.gz	AQKHLZQEGJPLDO-UHFFFAOYSA-N	0	0	167.168	-1.014	10	30		AAEERN
C=C[C@H](O)C(=O)N1CC(CO)C1	1331155550	1170287953	/nfs/dbraw/zinc/28/79/53/1170287953.db2.gz	IPCCOTVEVLPHIY-ZETCQYMHSA-N	0	0	171.196	-1.016	10	30		AAEERN
C=C[C@@H](O)C(=O)N1CC(CO)C1	1331155544	1170288478	/nfs/dbraw/zinc/28/84/78/1170288478.db2.gz	IPCCOTVEVLPHIY-SSDOTTSWSA-N	0	0	171.196	-1.016	10	30		AAEERN
O=C1N[C@H](C(=O)NO)CO1	1331796864	1170294668	/nfs/dbraw/zinc/29/46/68/1170294668.db2.gz	PFPGDSTUDYFKEV-REOHCLBHSA-N	0	0	146.102	-1.400	10	30		AAEERN
C#CC1(O)CCN(C(=O)CO)CC1	1332226552	1170300723	/nfs/dbraw/zinc/30/07/23/1170300723.db2.gz	UQBZWSUPIINPDN-UHFFFAOYSA-N	0	0	183.207	-1.035	10	30		AAEERN
C#CC1(O)CCN(C(=O)C(N)=O)CC1	1332226062	1170301485	/nfs/dbraw/zinc/30/14/85/1170301485.db2.gz	NLDZFUMLTZMZRL-UHFFFAOYSA-N	0	0	196.206	-1.542	10	30		AAEERN
C#CCONC(=O)CCC(N)=O	1332243568	1170302182	/nfs/dbraw/zinc/30/21/82/1170302182.db2.gz	AEDDJSOXXRYZRI-UHFFFAOYSA-N	0	0	170.168	-1.067	10	30		AAEERN
C=C(CO)C(=O)NC1=NCC(=O)N1C	1332212948	1170302530	/nfs/dbraw/zinc/30/25/30/1170302530.db2.gz	ONNZMCHHNBGDEG-UHFFFAOYSA-N	0	0	197.194	-1.521	10	30		AAEERN
C#CC[C@@H](COC)NC(=O)C(N)=O	1332376543	1170305297	/nfs/dbraw/zinc/30/52/97/1170305297.db2.gz	YTGGCNUPIPSWLY-LURJTMIESA-N	0	0	184.195	-1.374	10	30		AAEERN
C#CC[C@H](COC)NC(=O)C(N)=O	1332376544	1170305816	/nfs/dbraw/zinc/30/58/16/1170305816.db2.gz	YTGGCNUPIPSWLY-ZCFIWIBFSA-N	0	0	184.195	-1.374	10	30		AAEERN
C#C[C@H](CO)NC(=O)CCC(N)=O	1332578293	1170309569	/nfs/dbraw/zinc/30/95/69/1170309569.db2.gz	GUNDZHLQGPZETK-ZCFIWIBFSA-N	0	0	184.195	-1.638	10	30		AAEERN
C#C[C@@H](CO)NC(=O)CCC(N)=O	1332578292	1170309941	/nfs/dbraw/zinc/30/99/41/1170309941.db2.gz	GUNDZHLQGPZETK-LURJTMIESA-N	0	0	184.195	-1.638	10	30		AAEERN
CN(CC#N)C(=O)CCNC(=O)CO	1332540969	1170312012	/nfs/dbraw/zinc/31/20/12/1170312012.db2.gz	BTKQBTQVTYCZCE-UHFFFAOYSA-N	0	0	199.210	-1.533	10	30		AAEERN
C#CCNC(=O)CN1C[C@@H]2C[C@]2(O)C1	1333083127	1170317676	/nfs/dbraw/zinc/31/76/76/1170317676.db2.gz	DSJQDKIAADYWOE-WPRPVWTQSA-N	0	0	194.234	-1.198	10	30		AAEERN
COCC#CC(=O)NCCNC(N)=O	1333301982	1170323003	/nfs/dbraw/zinc/32/30/03/1170323003.db2.gz	KCJGYFMUZZBSJE-UHFFFAOYSA-N	0	0	199.210	-1.579	10	30		AAEERN
COC(=O)CC(=O)N[C@@H](C#N)CO	1334187998	1170337364	/nfs/dbraw/zinc/33/73/64/1170337364.db2.gz	OURQNESGQDPQKJ-YFKPBYRVSA-N	0	0	186.167	-1.450	10	30		AAEERN
COC(=O)CC(=O)N[C@H](C#N)CO	1334187996	1170337565	/nfs/dbraw/zinc/33/75/65/1170337565.db2.gz	OURQNESGQDPQKJ-RXMQYKEDSA-N	0	0	186.167	-1.450	10	30		AAEERN
C#CCNC(=O)CCNC(=O)CO	1334101660	1170339412	/nfs/dbraw/zinc/33/94/12/1170339412.db2.gz	YDXGXNXNGAQVED-UHFFFAOYSA-N	0	0	184.195	-1.766	10	30		AAEERN
C#CC(=O)N1CCO[C@H](CC(N)=O)C1	1334365249	1170340275	/nfs/dbraw/zinc/34/02/75/1170340275.db2.gz	OWPFIWJZBKCZCB-SSDOTTSWSA-N	0	0	196.206	-1.278	10	30		AAEERN
O=C(NCC#CCO)N1CC(CO)C1	1334340909	1170340439	/nfs/dbraw/zinc/34/04/39/1170340439.db2.gz	GSQMATRMDKEUFM-UHFFFAOYSA-N	0	0	198.222	-1.384	10	30		AAEERN
C#CC(=O)N1CCO[C@@H](CC(N)=O)C1	1334365251	1170340478	/nfs/dbraw/zinc/34/04/78/1170340478.db2.gz	OWPFIWJZBKCZCB-ZETCQYMHSA-N	0	0	196.206	-1.278	10	30		AAEERN
C=C[C@@H](O)C(=O)N[C@@H](C#N)CO	1334436636	1170342136	/nfs/dbraw/zinc/34/21/36/1170342136.db2.gz	PYNXBJSXEFHNNX-NTSWFWBYSA-N	0	0	170.168	-1.466	10	30		AAEERN
C=C[C@H](O)C(=O)N[C@@H](C#N)CO	1334436641	1170342186	/nfs/dbraw/zinc/34/21/86/1170342186.db2.gz	PYNXBJSXEFHNNX-WDSKDSINSA-N	0	0	170.168	-1.466	10	30		AAEERN
C=C[C@@H](O)C(=O)N[C@H](C#N)CO	1334436638	1170342244	/nfs/dbraw/zinc/34/22/44/1170342244.db2.gz	PYNXBJSXEFHNNX-PHDIDXHHSA-N	0	0	170.168	-1.466	10	30		AAEERN
C=C[C@H](O)C(=O)N[C@H](C#N)CO	1334436639	1170342255	/nfs/dbraw/zinc/34/22/55/1170342255.db2.gz	PYNXBJSXEFHNNX-RITPCOANSA-N	0	0	170.168	-1.466	10	30		AAEERN
C#CC(=O)NCCN(C)CC(=O)OC	1335000413	1170346030	/nfs/dbraw/zinc/34/60/30/1170346030.db2.gz	GCDNVITYMSZBJN-UHFFFAOYSA-N	0	0	198.222	-1.159	10	30		AAEERN
C/C=C/[C@H](O)C(=O)N[C@@H](C#N)CO	1334979625	1170346095	/nfs/dbraw/zinc/34/60/95/1170346095.db2.gz	KCXQSMQNZXGQFQ-VHJVCUAWSA-N	0	0	184.195	-1.076	10	30		AAEERN
C/C=C\[C@H](O)C(=O)N[C@@H](C#N)CO	1334979623	1170346622	/nfs/dbraw/zinc/34/66/22/1170346622.db2.gz	KCXQSMQNZXGQFQ-QNNCNFPFSA-N	0	0	184.195	-1.076	10	30		AAEERN
C/C=C/[C@H](O)C(=O)N[C@H](C#N)CO	1334979622	1170346827	/nfs/dbraw/zinc/34/68/27/1170346827.db2.gz	KCXQSMQNZXGQFQ-DIZYNNQWSA-N	0	0	184.195	-1.076	10	30		AAEERN
C/C=C\[C@H](O)C(=O)N[C@H](C#N)CO	1334979624	1170348684	/nfs/dbraw/zinc/34/86/84/1170348684.db2.gz	KCXQSMQNZXGQFQ-SUPXCHNOSA-N	0	0	184.195	-1.076	10	30		AAEERN
C#CC(=O)NN1C(=O)[C@@H](C)N(C)C1=O	1335600101	1170359144	/nfs/dbraw/zinc/35/91/44/1170359144.db2.gz	IEQMPJLLOLQYMK-RXMQYKEDSA-N	0	0	195.178	-1.067	10	30		AAEERN
C#CC(=O)NN1C(=O)[C@H](C)N(C)C1=O	1335600103	1170359383	/nfs/dbraw/zinc/35/93/83/1170359383.db2.gz	IEQMPJLLOLQYMK-YFKPBYRVSA-N	0	0	195.178	-1.067	10	30		AAEERN
C=CC[C@H](CO)NC(=O)C(N)=O	1335990052	1170365526	/nfs/dbraw/zinc/36/55/26/1170365526.db2.gz	HHWHDQMAVQHLOU-RXMQYKEDSA-N	0	0	172.184	-1.475	10	30		AAEERN
C#CCN(CC#C)C(=O)C(N)=O	1335991804	1170365839	/nfs/dbraw/zinc/36/58/39/1170365839.db2.gz	WNFFWTCBRRQMAM-UHFFFAOYSA-N	0	0	164.164	-1.433	10	30		AAEERN
CN(CCC#N)C(=O)C(N)=O	1335973456	1170366080	/nfs/dbraw/zinc/36/60/80/1170366080.db2.gz	HOWRREBXWCMSPH-UHFFFAOYSA-N	0	0	155.157	-1.156	10	30		AAEERN
CC#CCN(C)C(=O)C(N)=O	1336007292	1170366096	/nfs/dbraw/zinc/36/60/96/1170366096.db2.gz	GPUIQBZGYLUTJI-UHFFFAOYSA-N	0	0	154.169	-1.047	10	30		AAEERN
C=CC[C@@H](CO)NC(=O)C(N)=O	1335990053	1170366639	/nfs/dbraw/zinc/36/66/39/1170366639.db2.gz	HHWHDQMAVQHLOU-YFKPBYRVSA-N	0	0	172.184	-1.475	10	30		AAEERN
N#CCNC(=O)CN1CC=C[C@@H]1CO	1336859485	1170383507	/nfs/dbraw/zinc/38/35/07/1170383507.db2.gz	UUMJNLLNONMJMB-MRVPVSSYSA-N	0	0	195.222	-1.141	10	30		AAEERN
N#CCNC(=O)CN1CC=C[C@H]1CO	1336859487	1170384052	/nfs/dbraw/zinc/38/40/52/1170384052.db2.gz	UUMJNLLNONMJMB-QMMMGPOBSA-N	0	0	195.222	-1.141	10	30		AAEERN
N#CCNC(=O)COC(=O)C1COC1	1338734208	1170412594	/nfs/dbraw/zinc/41/25/94/1170412594.db2.gz	CKEPXYSDMQIJSI-UHFFFAOYSA-N	0	0	198.178	-1.184	10	30		AAEERN
C=C[C@@](C)(O)C(=O)N[C@@H]1CNOC1	1341174129	1170432970	/nfs/dbraw/zinc/43/29/70/1170432970.db2.gz	ARQQQJOXYGOKNA-HTRCEHHLSA-N	0	0	186.211	-1.057	10	30		AAEERN
COC[C@@](C)(C#N)NC(=O)CC(N)=O	1340749659	1170430596	/nfs/dbraw/zinc/43/05/96/1170430596.db2.gz	AOZYBDISPGNTAQ-MRVPVSSYSA-N	0	0	199.210	-1.093	10	30		AAEERN
COC[C@](C)(C#N)NC(=O)CC(N)=O	1340749660	1170430982	/nfs/dbraw/zinc/43/09/82/1170430982.db2.gz	AOZYBDISPGNTAQ-QMMMGPOBSA-N	0	0	199.210	-1.093	10	30		AAEERN
C=C[C@](C)(O)C(=O)N[C@@H]1CNOC1	1341174131	1170432856	/nfs/dbraw/zinc/43/28/56/1170432856.db2.gz	ARQQQJOXYGOKNA-SVRRBLITSA-N	0	0	186.211	-1.057	10	30		AAEERN
C=CCN(C)C(=O)[C@H]([NH3+])CO	1341664963	1170440375	/nfs/dbraw/zinc/44/03/75/1170440375.db2.gz	HZWVSUDFHDCTQR-ZCFIWIBFSA-N	0	0	158.201	-1.050	10	30		AAEERN
C#CCOC(=O)C[C@@H]1NC(=O)NC1=O	1341946338	1170443684	/nfs/dbraw/zinc/44/36/84/1170443684.db2.gz	SZDDCAQTSITQLL-YFKPBYRVSA-N	0	0	196.162	-1.239	10	30		AAEERN
CN(CC#N)C(=O)Cn1ncnn1	1346386831	1170480113	/nfs/dbraw/zinc/48/01/13/1170480113.db2.gz	AZQYCCDUCZGHPB-UHFFFAOYSA-N	0	0	180.171	-1.345	10	30		AAEERN
CC#CCNC(=O)Cn1ncnn1	1347090275	1170486393	/nfs/dbraw/zinc/48/63/93/1170486393.db2.gz	IETIBYDYNAXLGU-UHFFFAOYSA-N	0	0	179.183	-1.187	10	30		AAEERN
N#CC1CN(C(=O)CC(N)=O)C1	1347734223	1170495322	/nfs/dbraw/zinc/49/53/22/1170495322.db2.gz	MAHVUDAGQQHIAB-UHFFFAOYSA-N	0	0	167.168	-1.156	10	30		AAEERN
C=C[C@H](O)C(=O)N[C@H]1CCNC1=O	1347895953	1170497396	/nfs/dbraw/zinc/49/73/96/1170497396.db2.gz	SGHDMMZGPQPLBS-WDSKDSINSA-N	0	0	184.195	-1.462	10	30		AAEERN
C=C[C@@H](O)C(=O)N[C@H]1CCNC1=O	1347895952	1170498559	/nfs/dbraw/zinc/49/85/59/1170498559.db2.gz	SGHDMMZGPQPLBS-NTSWFWBYSA-N	0	0	184.195	-1.462	10	30		AAEERN
C#CCN(C)C(=O)Cn1ncnn1	1348373532	1170501698	/nfs/dbraw/zinc/50/16/98/1170501698.db2.gz	HYJKJGAQGQFAJM-UHFFFAOYSA-N	0	0	179.183	-1.235	10	30		AAEERN
N#CCNC(=O)C1CS(=O)(=O)C1	1348524339	1170504504	/nfs/dbraw/zinc/50/45/04/1170504504.db2.gz	LFAGLOKDRHNXGM-UHFFFAOYSA-N	0	0	188.208	-1.329	10	30		AAEERN
C=CCC1(O)CN(C(=O)C(N)=O)C1	1349363371	1170508909	/nfs/dbraw/zinc/50/89/09/1170508909.db2.gz	ZFDBJHQVOPGOSP-UHFFFAOYSA-N	0	0	184.195	-1.379	10	30		AAEERN
CCn1ncnc1C=NNCC(N)=O	1349821953	1170514427	/nfs/dbraw/zinc/51/44/27/1170514427.db2.gz	BYQXCUAQWFCRSJ-UHFFFAOYSA-N	0	0	196.214	-1.293	10	30		AAEERN
C#CCOCCN(C)C(=O)CC(N)=O	1349902409	1170515954	/nfs/dbraw/zinc/51/59/54/1170515954.db2.gz	VPIPTAZEXYHOOI-UHFFFAOYSA-N	0	0	198.222	-1.030	10	30		AAEERN
C#CC[C@@H](CO)NC(=O)CC(N)=O	1351012241	1170524437	/nfs/dbraw/zinc/52/44/37/1170524437.db2.gz	HQNWBTRRMZCVOB-LURJTMIESA-N	0	0	184.195	-1.638	10	30		AAEERN
C#CC[C@H](CO)NC(=O)CC(N)=O	1351012242	1170524643	/nfs/dbraw/zinc/52/46/43/1170524643.db2.gz	HQNWBTRRMZCVOB-ZCFIWIBFSA-N	0	0	184.195	-1.638	10	30		AAEERN
C#CC(=O)NCCOCC(=O)OC	1352119644	1170529672	/nfs/dbraw/zinc/52/96/72/1170529672.db2.gz	DHOPWVPTRDZLKJ-UHFFFAOYSA-N	0	0	185.179	-1.075	10	30		AAEERN
C#CC(=O)N(C)[C@@H](COC)C(N)=O	1352029121	1170530045	/nfs/dbraw/zinc/53/00/45/1170530045.db2.gz	LFNMUNYHAQQIJQ-LURJTMIESA-N	0	0	184.195	-1.422	10	30		AAEERN
C#CC(=O)NCCCc1nnnn1C	1352135300	1170530125	/nfs/dbraw/zinc/53/01/25/1170530125.db2.gz	DBHINCXUVNHTMB-UHFFFAOYSA-N	0	0	193.210	-1.108	10	30		AAEERN
C#C[C@H](C)N(C)C(=O)C(N)=O	1352227531	1170531645	/nfs/dbraw/zinc/53/16/45/1170531645.db2.gz	CMLNEDDQMNSWHU-YFKPBYRVSA-N	0	0	154.169	-1.048	10	30		AAEERN
C#C[C@H](CO)NC(=O)CCO	1352759526	1170532391	/nfs/dbraw/zinc/53/23/91/1170532391.db2.gz	FBBIVGHUMDYVEB-ZCFIWIBFSA-N	0	0	157.169	-1.521	10	30		AAEERN
C#C[C@@H](CO)NC(=O)CCO	1352759524	1170533180	/nfs/dbraw/zinc/53/31/80/1170533180.db2.gz	FBBIVGHUMDYVEB-LURJTMIESA-N	0	0	157.169	-1.521	10	30		AAEERN
C#C[C@@H](C)N(C)C(=O)C(N)=O	1352227480	1170533261	/nfs/dbraw/zinc/53/32/61/1170533261.db2.gz	CMLNEDDQMNSWHU-RXMQYKEDSA-N	0	0	154.169	-1.048	10	30		AAEERN
CC#CC(=O)N1CC(O)(C(N)=O)C1	1354102946	1170544649	/nfs/dbraw/zinc/54/46/49/1170544649.db2.gz	JCKLHWNYAMORPN-UHFFFAOYSA-N	0	0	182.179	-1.932	10	30		AAEERN
C#CC(=O)N[C@H]1C[C@@H](C(N)=O)C1	1355290953	1170553050	/nfs/dbraw/zinc/55/30/50/1170553050.db2.gz	AZGITEUMOCJLLP-OLQVQODUSA-N	0	0	166.180	-1.000	10	30		AAEERN
C#CCO[C@@H](C)C(=O)NCC(N)=O	1357958146	1170561595	/nfs/dbraw/zinc/56/15/95/1170561595.db2.gz	YOYYTRBKXHIOHC-LURJTMIESA-N	0	0	184.195	-1.374	10	30		AAEERN
C#CCO[C@H](C)C(=O)NCC(N)=O	1357958147	1170562553	/nfs/dbraw/zinc/56/25/53/1170562553.db2.gz	YOYYTRBKXHIOHC-ZCFIWIBFSA-N	0	0	184.195	-1.374	10	30		AAEERN
C=C(CO)C(=O)N1CCNC(=O)C1	1440348660	1170565319	/nfs/dbraw/zinc/56/53/19/1170565319.db2.gz	QFEOVJRYNCVCFD-UHFFFAOYSA-N	0	0	184.195	-1.507	10	30		AAEERN
C=C(CO)C(=O)N(C)[C@@H]1CCNC1=O	1446294303	1170566408	/nfs/dbraw/zinc/56/64/08/1170566408.db2.gz	MOBRVFJSIJZSMY-SSDOTTSWSA-N	0	0	198.222	-1.118	10	30		AAEERN
C=CCNC(=O)CNC(=O)C(=C)CO	1446849125	1170568242	/nfs/dbraw/zinc/56/82/42/1170568242.db2.gz	NCGCIDGBWOFFDT-UHFFFAOYSA-N	0	0	198.222	-1.047	10	30		AAEERN
N#C[C@H]1C[C@H]1C(=O)NC(CO)CO	1446338562	1170568251	/nfs/dbraw/zinc/56/82/51/1170568251.db2.gz	MXCFWQZIMIUXCW-IYSWYEEDSA-N	0	0	184.195	-1.385	10	30		AAEERN
C=C(CO)C(=O)N(C)[C@H]1CCNC1=O	1446294331	1170568312	/nfs/dbraw/zinc/56/83/12/1170568312.db2.gz	MOBRVFJSIJZSMY-ZETCQYMHSA-N	0	0	198.222	-1.118	10	30		AAEERN
C[C@@H](CC#N)C(=O)NC[C@H](O)C(N)=O	1448863897	1170568560	/nfs/dbraw/zinc/56/85/60/1170568560.db2.gz	ZWPBTOBHQLEJHP-WDSKDSINSA-N	0	0	199.210	-1.501	10	30		AAEERN
N#C[C@H](CO)NC(=O)[C@H]1CCC(=O)N1	1449516175	1170568824	/nfs/dbraw/zinc/56/88/24/1170568824.db2.gz	BMBMDHITJONWKH-PHDIDXHHSA-N	0	0	197.194	-1.734	10	30		AAEERN
C[C@H](CC#N)C(=O)NC[C@@H](O)C(N)=O	1448863894	1170569063	/nfs/dbraw/zinc/56/90/63/1170569063.db2.gz	ZWPBTOBHQLEJHP-PHDIDXHHSA-N	0	0	199.210	-1.501	10	30		AAEERN
C=C(CO)C(=O)NC[C@H](O)C(N)=O	1448859839	1170569141	/nfs/dbraw/zinc/56/91/41/1170569141.db2.gz	PGFNYIABLCHBLF-YFKPBYRVSA-N	0	0	188.183	-2.503	10	30		AAEERN
N#C[C@@H](CO)NC(=O)[C@H]1CCC(=O)N1	1449516132	1170569398	/nfs/dbraw/zinc/56/93/98/1170569398.db2.gz	BMBMDHITJONWKH-NTSWFWBYSA-N	0	0	197.194	-1.734	10	30		AAEERN
C[C@H](CC#N)C(=O)N[C@@H](CO)C(N)=O	1449350267	1170569492	/nfs/dbraw/zinc/56/94/92/1170569492.db2.gz	SKRVUBYYNCZDLY-RITPCOANSA-N	0	0	199.210	-1.501	10	30		AAEERN
C=C(CO)C(=O)NC[C@@H](O)C(N)=O	1448859778	1170569769	/nfs/dbraw/zinc/56/97/69/1170569769.db2.gz	PGFNYIABLCHBLF-RXMQYKEDSA-N	0	0	188.183	-2.503	10	30		AAEERN
CON=CC(=O)Nn1ccnn1	1449982997	1170570247	/nfs/dbraw/zinc/57/02/47/1170570247.db2.gz	PXKTUMVOTXQZFS-UHFFFAOYSA-N	0	0	169.144	-1.020	10	30		AAEERN
C[C@H](CC#N)C(=O)NC[C@H](O)C(N)=O	1448863895	1170570375	/nfs/dbraw/zinc/57/03/75/1170570375.db2.gz	ZWPBTOBHQLEJHP-RITPCOANSA-N	0	0	199.210	-1.501	10	30		AAEERN
C[C@@H](CC#N)C(=O)N[C@@H](CO)C(N)=O	1449350268	1170570589	/nfs/dbraw/zinc/57/05/89/1170570589.db2.gz	SKRVUBYYNCZDLY-WDSKDSINSA-N	0	0	199.210	-1.501	10	30		AAEERN
C=C(CO)C(=O)NCc1nnnn1C	1448081456	1170570624	/nfs/dbraw/zinc/57/06/24/1170570624.db2.gz	OXLPDRVDTOQCMW-UHFFFAOYSA-N	0	0	197.198	-1.625	10	30		AAEERN
C=C(CO)C(=O)N[C@H]1CCCNC1=O	1449931606	1170570752	/nfs/dbraw/zinc/57/07/52/1170570752.db2.gz	MJYDHGYMFIHNHF-ZETCQYMHSA-N	0	0	198.222	-1.070	10	30		AAEERN
C[C@@H](CC#N)C(=O)NC[C@@H](O)C(N)=O	1448863890	1170570790	/nfs/dbraw/zinc/57/07/90/1170570790.db2.gz	ZWPBTOBHQLEJHP-NTSWFWBYSA-N	0	0	199.210	-1.501	10	30		AAEERN
C#CC1(F)CN(C(=O)C2(O)COC2)C1	1455272718	1170572515	/nfs/dbraw/zinc/57/25/15/1170572515.db2.gz	HVZLNLUQTYAIPK-UHFFFAOYSA-N	0	0	199.181	-1.069	10	30		AAEERN
C#CC(=O)Nc1ccn(CC(N)=O)n1	1457556320	1170573704	/nfs/dbraw/zinc/57/37/04/1170573704.db2.gz	ODDSOHCZRJLVOG-UHFFFAOYSA-N	0	0	192.178	-1.060	10	30		AAEERN
N#CCC1(O)CN(C[C@H](O)CO)C1	1459994542	1170575351	/nfs/dbraw/zinc/57/53/51/1170575351.db2.gz	STUSYYXGLRIYNE-ZETCQYMHSA-N	0	0	186.211	-1.700	10	30		AAEERN
C#CC1(O)CN(C[C@H](O)C(C)(C)O)C1	1460901587	1170578149	/nfs/dbraw/zinc/57/81/49/1170578149.db2.gz	MEHISUOHDDTDKB-QMMMGPOBSA-N	0	0	199.250	-1.202	10	30		AAEERN
C#CC1(O)CN(C[C@@H](O)C(C)(C)O)C1	1460901579	1170578616	/nfs/dbraw/zinc/57/86/16/1170578616.db2.gz	MEHISUOHDDTDKB-MRVPVSSYSA-N	0	0	199.250	-1.202	10	30		AAEERN
N#CCNC(=O)[C@@H]1CCNC1=O	1464725938	1170586288	/nfs/dbraw/zinc/58/62/88/1170586288.db2.gz	ZVSNRBGFYIJJOW-RXMQYKEDSA-N	0	0	167.168	-1.238	10	30		AAEERN
N#CCNC(=O)[C@H]1CCNC1=O	1464725944	1170586338	/nfs/dbraw/zinc/58/63/38/1170586338.db2.gz	ZVSNRBGFYIJJOW-YFKPBYRVSA-N	0	0	167.168	-1.238	10	30		AAEERN
N#CCNC(=O)C[C@@H]1CC(=O)N1	1464724404	1170586833	/nfs/dbraw/zinc/58/68/33/1170586833.db2.gz	UJRIRMUOEVXRIF-RXMQYKEDSA-N	0	0	167.168	-1.095	10	30		AAEERN
N#CCNC(=O)C1(O)COC1	1464721871	1170587142	/nfs/dbraw/zinc/58/71/42/1170587142.db2.gz	NFKPDHGHFKJOQW-UHFFFAOYSA-N	0	0	156.141	-1.613	10	30		AAEERN
N#CCNC(=O)C[C@H]1CC(=O)N1	1464724406	1170587385	/nfs/dbraw/zinc/58/73/85/1170587385.db2.gz	UJRIRMUOEVXRIF-YFKPBYRVSA-N	0	0	167.168	-1.095	10	30		AAEERN
CON=CC(=O)Nn1cnnc1	1466429070	1170588118	/nfs/dbraw/zinc/58/81/18/1170588118.db2.gz	QCRHCHMRRCEBIN-UHFFFAOYSA-N	0	0	169.144	-1.020	10	30		AAEERN
C#CCCNC(=O)[C@H](CO)NC(N)=O	1465096849	1170589419	/nfs/dbraw/zinc/58/94/19/1170589419.db2.gz	TTZJNNXHKNYDTI-LURJTMIESA-N	0	0	199.210	-1.845	10	30		AAEERN
C#CCCNC(=O)[C@@H](CO)NC(N)=O	1465096850	1170589597	/nfs/dbraw/zinc/58/95/97/1170589597.db2.gz	TTZJNNXHKNYDTI-ZCFIWIBFSA-N	0	0	199.210	-1.845	10	30		AAEERN
C=C(CO)C(=O)N[C@@H]1CCN(C)C1=O	1467354035	1170590328	/nfs/dbraw/zinc/59/03/28/1170590328.db2.gz	OSBAEWVYAYEOCU-SSDOTTSWSA-N	0	0	198.222	-1.118	10	30		AAEERN
C=C(CO)C(=O)N[C@H]1CCN(C)C1=O	1467354036	1170590465	/nfs/dbraw/zinc/59/04/65/1170590465.db2.gz	OSBAEWVYAYEOCU-ZETCQYMHSA-N	0	0	198.222	-1.118	10	30		AAEERN
C=C[C@@H](O)C(=O)NC[C@@H](O)CO	1472222032	1170590894	/nfs/dbraw/zinc/59/08/94/1170590894.db2.gz	WCDUNUXNJKJGOL-PHDIDXHHSA-N	0	0	175.184	-1.997	10	30		AAEERN
C#CC(=O)NCCN1C(=O)CNC1=O	1472508302	1170591022	/nfs/dbraw/zinc/59/10/22/1170591022.db2.gz	ZQOKXZJGOJCROF-UHFFFAOYSA-N	0	0	195.178	-1.712	10	30		AAEERN
C#CC1(O)CN(C(=O)C2(O)COC2)C1	1472248325	1170591108	/nfs/dbraw/zinc/59/11/08/1170591108.db2.gz	LBGHZEKXYBVFMT-UHFFFAOYSA-N	0	0	197.190	-2.046	10	30		AAEERN
COCC#CC(=O)NC1=NCC(=O)N1	1472493133	1170591791	/nfs/dbraw/zinc/59/17/91/1170591791.db2.gz	LYCRJZPUWAXNEX-UHFFFAOYSA-N	0	0	195.178	-1.762	10	30		AAEERN
NC(=O)c1ncn(CC(=O)NO)n1	1472484462	1170591976	/nfs/dbraw/zinc/59/19/76/1170591976.db2.gz	DBOPOBGNARRMGM-UHFFFAOYSA-N	0	0	185.143	-2.118	10	30		AAEERN
NC(=O)CCNC(=O)NCC#CCO	1471151860	1170592050	/nfs/dbraw/zinc/59/20/50/1170592050.db2.gz	FOIMRPLIOCCVMJ-UHFFFAOYSA-N	0	0	199.210	-1.843	10	30		AAEERN
C=C[C@H](O)C(=O)NC[C@@H](O)CO	1472222033	1170592813	/nfs/dbraw/zinc/59/28/13/1170592813.db2.gz	WCDUNUXNJKJGOL-RITPCOANSA-N	0	0	175.184	-1.997	10	30		AAEERN
COCC#CC(=O)N1CC=C(N)N1	1472616132	1170593331	/nfs/dbraw/zinc/59/33/31/1170593331.db2.gz	MKDJNLFTUHGEFD-UHFFFAOYSA-N	0	0	181.195	-1.217	10	30		AAEERN
N#CCN[C@@]1(C(N)=O)CCOC1	1473588407	1170594546	/nfs/dbraw/zinc/59/45/46/1170594546.db2.gz	XIXJOZXDKKAPTI-ZETCQYMHSA-N	0	0	169.184	-1.256	10	30		AAEERN
N#CCN[C@]1(C(N)=O)CCOC1	1473588401	1170595646	/nfs/dbraw/zinc/59/56/46/1170595646.db2.gz	XIXJOZXDKKAPTI-SSDOTTSWSA-N	0	0	169.184	-1.256	10	30		AAEERN
C#CCNC(=O)NCc1nc(N)n[nH]1	1479133760	1170603434	/nfs/dbraw/zinc/60/34/34/1170603434.db2.gz	NFBVHIJHDRONOK-UHFFFAOYSA-N	0	0	194.198	-1.181	10	30		AAEERN
N#CCN1CC(CNC(=O)C(N)=O)C1	1481642580	1170603509	/nfs/dbraw/zinc/60/35/09/1170603509.db2.gz	IZSWHEZZEZLYLM-UHFFFAOYSA-N	0	0	196.210	-1.957	10	30		AAEERN
C=CC[NH+]1CC(CNC(=O)C(N)=O)C1	1481643342	1170603991	/nfs/dbraw/zinc/60/39/91/1170603991.db2.gz	TXVYOLUYZDVUDJ-UHFFFAOYSA-N	0	0	197.238	-1.294	10	30		AAEERN
C[C@H](CCNC(=O)C(N)=O)NCC#N	1480788306	1170604319	/nfs/dbraw/zinc/60/43/19/1170604319.db2.gz	ZHUPMIYVRJJPTP-ZCFIWIBFSA-N	0	0	198.226	-1.520	10	30		AAEERN
N#CCNC/C=C/CNC(=O)C(N)=O	1497670635	1170606482	/nfs/dbraw/zinc/60/64/82/1170606482.db2.gz	WMXSZFBFUMFIJO-OWOJBTEDSA-N	0	0	196.210	-1.743	10	30		AAEERN
N#CCNC/C=C\CNC(=O)C(N)=O	1497670636	1170607115	/nfs/dbraw/zinc/60/71/15/1170607115.db2.gz	WMXSZFBFUMFIJO-UPHRSURJSA-N	0	0	196.210	-1.743	10	30		AAEERN
C[C@@H](CCNCC#N)NC(=O)C(N)=O	1497260230	1170607328	/nfs/dbraw/zinc/60/73/28/1170607328.db2.gz	PZRVGIJWUYAYEV-LURJTMIESA-N	0	0	198.226	-1.520	10	30		AAEERN
CN(CC#N)CCCNC(=O)C(N)=O	1490245136	1170607451	/nfs/dbraw/zinc/60/74/51/1170607451.db2.gz	KKHGXCGYNOHJHF-UHFFFAOYSA-N	0	0	198.226	-1.567	10	30		AAEERN
C[C@@H](CNCC#N)NC(=O)C(N)=O	1483262437	1170607556	/nfs/dbraw/zinc/60/75/56/1170607556.db2.gz	PIEMPXKWANRDFH-YFKPBYRVSA-N	0	0	184.199	-1.910	10	30		AAEERN
C[C@H](CCNCC#N)NC(=O)C(N)=O	1497260231	1170607598	/nfs/dbraw/zinc/60/75/98/1170607598.db2.gz	PZRVGIJWUYAYEV-ZCFIWIBFSA-N	0	0	198.226	-1.520	10	30		AAEERN
C#CCN1CC[C@@H]1CNC(=O)C(N)=O	1499051814	1170608877	/nfs/dbraw/zinc/60/88/77/1170608877.db2.gz	XQEMQEQWRRFBKK-SSDOTTSWSA-N	0	0	195.222	-1.705	10	30		AAEERN
CC(=O)NC[C@H](CO)NCC#N	1507169467	1170609013	/nfs/dbraw/zinc/60/90/13/1170609013.db2.gz	VRBLLVIWHYZSMM-SSDOTTSWSA-N	0	0	171.200	-1.403	10	30		AAEERN
C#CCNCC(=O)Nc1cn[nH]n1	1514610465	1170609390	/nfs/dbraw/zinc/60/93/90/1170609390.db2.gz	QTONEKGZSOWHHJ-UHFFFAOYSA-N	0	0	179.183	-1.034	10	30		AAEERN
C#CCN1CC[C@H]1CNC(=O)C(N)=O	1499051815	1170609962	/nfs/dbraw/zinc/60/99/62/1170609962.db2.gz	XQEMQEQWRRFBKK-ZETCQYMHSA-N	0	0	195.222	-1.705	10	30		AAEERN
CC(=O)NC[C@@H](CO)NCC#N	1507169468	1170610747	/nfs/dbraw/zinc/61/07/47/1170610747.db2.gz	VRBLLVIWHYZSMM-ZETCQYMHSA-N	0	0	171.200	-1.403	10	30		AAEERN
C=C[C@](C)(O)C(=O)N[C@H]1CNOC1	1523121828	1170629686	/nfs/dbraw/zinc/62/96/86/1170629686.db2.gz	ARQQQJOXYGOKNA-XPUUQOCRSA-N	0	0	186.211	-1.057	10	30		AAEERN
C=C[C@@](C)(O)C(=O)N[C@H]1CNOC1	1523121826	1170630447	/nfs/dbraw/zinc/63/04/47/1170630447.db2.gz	ARQQQJOXYGOKNA-POYBYMJQSA-N	0	0	186.211	-1.057	10	30		AAEERN
C#C[C@H](CO)NC(=O)Cn1ncnn1	1528469848	1170638160	/nfs/dbraw/zinc/63/81/60/1170638160.db2.gz	HGCCXBXVFPXMRO-ZCFIWIBFSA-N	0	0	195.182	-2.217	10	30		AAEERN
C#C[C@@H](CO)NC(=O)Cn1ncnn1	1528469838	1170638771	/nfs/dbraw/zinc/63/87/71/1170638771.db2.gz	HGCCXBXVFPXMRO-LURJTMIESA-N	0	0	195.182	-2.217	10	30		AAEERN
C=C(CC)C(=O)NC(C(N)=O)C(N)=O	1539921412	1170644031	/nfs/dbraw/zinc/64/40/31/1170644031.db2.gz	SHVQNVGVYQTOLY-UHFFFAOYSA-N	0	0	199.210	-1.592	10	30		AAEERN
C#CCNC(=O)[C@@]1(O)CCOC1	1540364358	1170644216	/nfs/dbraw/zinc/64/42/16/1170644216.db2.gz	KOKBHRDIBNJEKO-MRVPVSSYSA-N	0	0	169.180	-1.113	10	30		AAEERN
C#CCNC(=O)[C@]1(O)CCOC1	1540364359	1170644897	/nfs/dbraw/zinc/64/48/97/1170644897.db2.gz	KOKBHRDIBNJEKO-QMMMGPOBSA-N	0	0	169.180	-1.113	10	30		AAEERN
C=C(CO)C(=O)NCC(=O)NC1CC1	1540423143	1170646968	/nfs/dbraw/zinc/64/69/68/1170646968.db2.gz	PUUWVDPGXJLMJR-UHFFFAOYSA-N	0	0	198.222	-1.070	10	30		AAEERN
C=C(CO)C(=O)NCC(=O)N(C)C	1540603076	1170647595	/nfs/dbraw/zinc/64/75/95/1170647595.db2.gz	TYXFQWWINMNCMN-UHFFFAOYSA-N	0	0	186.211	-1.261	10	30		AAEERN
C=C(CO)C(=O)NCCCC(N)=O	1541054809	1170647674	/nfs/dbraw/zinc/64/76/74/1170647674.db2.gz	COWCZELMILDEKJ-UHFFFAOYSA-N	0	0	186.211	-1.083	10	30		AAEERN
C=C(CO)C(=O)N(C)CC(N)=O	1540981866	1170648220	/nfs/dbraw/zinc/64/82/20/1170648220.db2.gz	ZDIAJCCJXXFIEJ-UHFFFAOYSA-N	0	0	172.184	-1.521	10	30		AAEERN
N#CCNC(=O)C[C@@H]1CC(=O)NC1=O	1542735096	1170649076	/nfs/dbraw/zinc/64/90/76/1170649076.db2.gz	OKGQNFMOTBODPR-RXMQYKEDSA-N	0	0	195.178	-1.321	10	30		AAEERN
N#CCNC(=O)C[C@H]1CC(=O)NC1=O	1542735097	1170649151	/nfs/dbraw/zinc/64/91/51/1170649151.db2.gz	OKGQNFMOTBODPR-YFKPBYRVSA-N	0	0	195.178	-1.321	10	30		AAEERN
CN(CC#N)C(=O)Cn1cnc(N)n1	1542521876	1170649198	/nfs/dbraw/zinc/64/91/98/1170649198.db2.gz	IJYQGFCRTALFQL-UHFFFAOYSA-N	0	0	194.198	-1.158	10	30		AAEERN
N#CCNC(=O)CCC(N)=O	1542735022	1170649740	/nfs/dbraw/zinc/64/97/40/1170649740.db2.gz	KZSQVXICAMBMOF-UHFFFAOYSA-N	0	0	155.157	-1.108	10	30		AAEERN
C#CCOCCNC(=O)C1(O)COC1	1546129148	1170650642	/nfs/dbraw/zinc/65/06/42/1170650642.db2.gz	WFDFSHKQQDAUGB-UHFFFAOYSA-N	0	0	199.206	-1.486	10	30		AAEERN
N#CCNC(=O)Cc1nc[nH]n1	1546236565	1170651636	/nfs/dbraw/zinc/65/16/36/1170651636.db2.gz	PLNUPUQLRQIXGS-UHFFFAOYSA-N	0	0	165.156	-1.013	10	30		AAEERN
CON=CC(=O)N(C)C[C@H](O)CO	1545818798	1170652035	/nfs/dbraw/zinc/65/20/35/1170652035.db2.gz	POVKPKKLILBEJX-LURJTMIESA-N	0	0	190.199	-1.570	10	30		AAEERN
C#CC(=O)NCCn1cnc(C#N)n1	1558978979	1170652909	/nfs/dbraw/zinc/65/29/09/1170652909.db2.gz	OJERMPALBQQIPC-UHFFFAOYSA-N	0	0	189.178	-1.101	10	30		AAEERN
N#CCC(=O)N1CC(CO)(CO)C1	1558289047	1170653238	/nfs/dbraw/zinc/65/32/38/1170653238.db2.gz	ZBRVUWWFJOPBFA-UHFFFAOYSA-N	0	0	184.195	-1.287	10	30		AAEERN
N#CCC(=O)NCc1nc(CO)n[nH]1	1557596132	1170653706	/nfs/dbraw/zinc/65/37/06/1170653706.db2.gz	YQNTUDOIJRIGMH-UHFFFAOYSA-N	0	0	195.182	-1.173	10	30		AAEERN
N#CCC1(O)CN(C[C@@H](O)CO)C1	1559780136	1170657240	/nfs/dbraw/zinc/65/72/40/1170657240.db2.gz	STUSYYXGLRIYNE-SSDOTTSWSA-N	0	0	186.211	-1.700	10	30		AAEERN
C#CCCNC(=O)C1(O)COC1	1565728318	1170667795	/nfs/dbraw/zinc/66/77/95/1170667795.db2.gz	LQDUDXPYLLPUSX-UHFFFAOYSA-N	0	0	169.180	-1.113	10	30		AAEERN
C=C(CO)C(=O)N1CCNC(=O)CC1	1565561556	1170668097	/nfs/dbraw/zinc/66/80/97/1170668097.db2.gz	NHXNELONMNRYLL-UHFFFAOYSA-N	0	0	198.222	-1.117	10	30		AAEERN
C=C(CO)C(=O)N1CC(O)C1	1566285957	1170670029	/nfs/dbraw/zinc/67/00/29/1170670029.db2.gz	RVKILBOKSORAAB-UHFFFAOYSA-N	0	0	157.169	-1.262	10	30		AAEERN
C=CCN1CC(NC(=O)CC(N)=O)C1	1567788594	1170672065	/nfs/dbraw/zinc/67/20/65/1170672065.db2.gz	PAFYJDAEILHPLH-UHFFFAOYSA-N	0	0	197.238	-1.152	10	30		AAEERN
N#C[C@@H](CO)NC(=O)[C@H]1CCC(=O)O1	1569055213	1170672853	/nfs/dbraw/zinc/67/28/53/1170672853.db2.gz	MXSQWMYHDFKYMX-NTSWFWBYSA-N	0	0	198.178	-1.307	10	30		AAEERN
C[C@H](CNCC#N)NC(=O)C(N)=O	1569016171	1170673192	/nfs/dbraw/zinc/67/31/92/1170673192.db2.gz	PIEMPXKWANRDFH-RXMQYKEDSA-N	0	0	184.199	-1.910	10	30		AAEERN
CN(CC#N)CCN(C)C(=O)C(N)=O	1568494653	1170673326	/nfs/dbraw/zinc/67/33/26/1170673326.db2.gz	JGKUECPIUNKICB-UHFFFAOYSA-N	0	0	198.226	-1.615	10	30		AAEERN
N#C[C@H](CO)NC(=O)[C@H]1CCC(=O)O1	1569055214	1170673851	/nfs/dbraw/zinc/67/38/51/1170673851.db2.gz	MXSQWMYHDFKYMX-PHDIDXHHSA-N	0	0	198.178	-1.307	10	30		AAEERN
C[C@H](CNCC#N)NC(=O)CC(N)=O	1568985002	1170673874	/nfs/dbraw/zinc/67/38/74/1170673874.db2.gz	IHDJYLYVYZLFCV-ZCFIWIBFSA-N	0	0	198.226	-1.520	10	30		AAEERN
CN(CCCNCC#N)C(=O)C(N)=O	1569235537	1170674509	/nfs/dbraw/zinc/67/45/09/1170674509.db2.gz	XOECNPMERPJFHF-UHFFFAOYSA-N	0	0	198.226	-1.567	10	30		AAEERN
C=C(CO)C(=O)NCCn1cncn1	1585098010	1170764895	/nfs/dbraw/zinc/76/48/95/1170764895.db2.gz	IEVGOGNWVKVMQT-UHFFFAOYSA-N	0	0	196.210	-1.057	10	30		AAEERN
C=C(CO)C(=O)N(C)C[C@H](O)CO	1596265688	1170772166	/nfs/dbraw/zinc/77/21/66/1170772166.db2.gz	RTYJBWSNMAVRBE-ZETCQYMHSA-N	0	0	189.211	-1.654	10	30		AAEERN
O=C(NCC#CCO)C1(O)COC1	1617907745	1170813007	/nfs/dbraw/zinc/81/30/07/1170813007.db2.gz	NLNYCNQPCOBQMA-UHFFFAOYSA-N	0	0	185.179	-2.140	10	30		AAEERN
C#CCNC(=O)CN1NC(=O)C[C@@H]1C	1618394271	1170816155	/nfs/dbraw/zinc/81/61/55/1170816155.db2.gz	BEYHNJWOMLKUCO-ZETCQYMHSA-N	0	0	195.222	-1.139	10	30		AAEERN
C#CCNC(=O)CN1NC(=O)C[C@H]1C	1618394270	1170816328	/nfs/dbraw/zinc/81/63/28/1170816328.db2.gz	BEYHNJWOMLKUCO-SSDOTTSWSA-N	0	0	195.222	-1.139	10	30		AAEERN
CON=CC(=O)NC1(C(N)=O)CC1	1622947306	1170829679	/nfs/dbraw/zinc/82/96/79/1170829679.db2.gz	TVXKPZPACKCNJA-UHFFFAOYSA-N	0	0	185.183	-1.247	10	30		AAEERN
C=C(CO)C(=O)Nn1cnnc1	1624014776	1170830118	/nfs/dbraw/zinc/83/01/18/1170830118.db2.gz	NOHUCIBFJXTPGI-UHFFFAOYSA-N	0	0	168.156	-1.103	10	30		AAEERN
C=C(CO)C(=O)NCc1ncn(C)n1	1623151689	1170830389	/nfs/dbraw/zinc/83/03/89/1170830389.db2.gz	RCZLNCJHZPEWKA-UHFFFAOYSA-N	0	0	196.210	-1.020	10	30		AAEERN
N#CCCCC(=O)N[C@@H](CO)C(N)=O	1623847234	1170831186	/nfs/dbraw/zinc/83/11/86/1170831186.db2.gz	IDSRPHNDCMZUDY-LURJTMIESA-N	0	0	199.210	-1.357	10	30		AAEERN
N#C[C@@H](CO)NC(=O)Cc1nc[nH]n1	1624091657	1170832312	/nfs/dbraw/zinc/83/23/12/1170832312.db2.gz	WABBDKCWLJMRMF-YFKPBYRVSA-N	0	0	195.182	-1.652	10	30		AAEERN
C=C(CO)C(=O)N[C@@H]1COC[C@H]1O	1624248575	1170832518	/nfs/dbraw/zinc/83/25/18/1170832518.db2.gz	AELIQFZOOQKYIG-RNFRBKRXSA-N	0	0	187.195	-1.589	10	30		AAEERN
C=C(CO)C(=O)NCCOCCO	1624204062	1170833184	/nfs/dbraw/zinc/83/31/84/1170833184.db2.gz	KDFFEVQWWSEYBC-UHFFFAOYSA-N	0	0	189.211	-1.340	10	30		AAEERN
CC(=O)N[C@H](C)C(=O)N[C@H](C#N)CO	1624091376	1170833370	/nfs/dbraw/zinc/83/33/70/1170833370.db2.gz	RRQMRWPWHXCNBJ-IYSWYEEDSA-N	0	0	199.210	-1.488	10	30		AAEERN
N#C[C@H](CO)NC(=O)Cc1nc[nH]n1	1624091656	1170833385	/nfs/dbraw/zinc/83/33/85/1170833385.db2.gz	WABBDKCWLJMRMF-RXMQYKEDSA-N	0	0	195.182	-1.652	10	30		AAEERN
Cn1cc(C(=O)N[C@@H](C#N)CO)nn1	1624091705	1170833575	/nfs/dbraw/zinc/83/35/75/1170833575.db2.gz	XMUDMPTUAKHPNS-YFKPBYRVSA-N	0	0	195.182	-1.571	10	30		AAEERN
Cn1cc(C(=O)N[C@H](C#N)CO)nn1	1624091704	1170833658	/nfs/dbraw/zinc/83/36/58/1170833658.db2.gz	XMUDMPTUAKHPNS-RXMQYKEDSA-N	0	0	195.182	-1.571	10	30		AAEERN
CC(=O)N[C@@H](C)C(=O)N[C@H](C#N)CO	1624091374	1170833665	/nfs/dbraw/zinc/83/36/65/1170833665.db2.gz	RRQMRWPWHXCNBJ-CAHLUQPWSA-N	0	0	199.210	-1.488	10	30		AAEERN
C=C(CO)C(=O)NCCn1cnnc1	1624441731	1170834102	/nfs/dbraw/zinc/83/41/02/1170834102.db2.gz	RHTRWAQQOFNZFY-UHFFFAOYSA-N	0	0	196.210	-1.057	10	30		AAEERN
N#C[C@H](CO)NC(=O)Cc1cc[nH]n1	1624090439	1170834179	/nfs/dbraw/zinc/83/41/79/1170834179.db2.gz	DZIGJTXUJGXXAT-SSDOTTSWSA-N	0	0	194.194	-1.047	10	30		AAEERN
CC(=O)N[C@H](C)C(=O)N[C@@H](C#N)CO	1624091377	1170834590	/nfs/dbraw/zinc/83/45/90/1170834590.db2.gz	RRQMRWPWHXCNBJ-VDTYLAMSSA-N	0	0	199.210	-1.488	10	30		AAEERN
CC(=O)N[C@@H](C)C(=O)N[C@@H](C#N)CO	1624091375	1170834633	/nfs/dbraw/zinc/83/46/33/1170834633.db2.gz	RRQMRWPWHXCNBJ-FSPLSTOPSA-N	0	0	199.210	-1.488	10	30		AAEERN
N#C[C@@H](CO)NC(=O)Cc1ncc[nH]1	1624091541	1170834698	/nfs/dbraw/zinc/83/46/98/1170834698.db2.gz	UWLLLPGYTWMNFO-LURJTMIESA-N	0	0	194.194	-1.047	10	30		AAEERN
N#C[C@H](CO)NC(=O)Cc1ncc[nH]1	1624091542	1170834611	/nfs/dbraw/zinc/83/46/11/1170834611.db2.gz	UWLLLPGYTWMNFO-ZCFIWIBFSA-N	0	0	194.194	-1.047	10	30		AAEERN
N#C[C@@H](CO)NC(=O)Cc1cc[nH]n1	1624090440	1170834708	/nfs/dbraw/zinc/83/47/08/1170834708.db2.gz	DZIGJTXUJGXXAT-ZETCQYMHSA-N	0	0	194.194	-1.047	10	30		AAEERN
C=C(CO)C(=O)NOCCO	1625661386	1170835190	/nfs/dbraw/zinc/83/51/90/1170835190.db2.gz	IPRKZBHCYLXDBP-UHFFFAOYSA-N	0	0	161.157	-1.425	10	30		AAEERN
C=C(CO)C(=O)NCc1nncn1C	1625254141	1170835826	/nfs/dbraw/zinc/83/58/26/1170835826.db2.gz	KZCXNRYOSMFUIZ-UHFFFAOYSA-N	0	0	196.210	-1.020	10	30		AAEERN
C#CC[C@H](CO)NC(=O)C1(O)COC1	1625387994	1170836306	/nfs/dbraw/zinc/83/63/06/1170836306.db2.gz	SBRJZPLXEVCYBK-SSDOTTSWSA-N	0	0	199.206	-1.752	10	30		AAEERN
C#CC[C@@H](CO)NC(=O)C1(O)COC1	1625387995	1170836511	/nfs/dbraw/zinc/83/65/11/1170836511.db2.gz	SBRJZPLXEVCYBK-ZETCQYMHSA-N	0	0	199.206	-1.752	10	30		AAEERN
Cn1cnc(C(=O)N[C@H](C#N)CO)n1	1627544223	1170838055	/nfs/dbraw/zinc/83/80/55/1170838055.db2.gz	TWHGIFYJMWVCMF-RXMQYKEDSA-N	0	0	195.182	-1.571	10	30		AAEERN
N#CCNC(=O)[C@H]1CC[C@@H](C(N)=O)O1	1627705683	1170839046	/nfs/dbraw/zinc/83/90/46/1170839046.db2.gz	HJHGQPCKHNIEIM-NTSWFWBYSA-N	0	0	197.194	-1.341	10	30		AAEERN
CN(CC#N)C(=O)C1(O)COC1	1627266861	1170839359	/nfs/dbraw/zinc/83/93/59/1170839359.db2.gz	ITOQBRJRNHNDOG-UHFFFAOYSA-N	0	0	170.168	-1.270	10	30		AAEERN
CC(=O)N(C)CC(=O)N[C@@H](C#N)CO	1627543308	1170839581	/nfs/dbraw/zinc/83/95/81/1170839581.db2.gz	JIAVSZMJPGRZRY-ZETCQYMHSA-N	0	0	199.210	-1.535	10	30		AAEERN
COC(OC)C(=O)N[C@H](C#N)CO	1627543466	1170839959	/nfs/dbraw/zinc/83/99/59/1170839959.db2.gz	KIWYNAPDZKHTLT-RXMQYKEDSA-N	0	0	188.183	-1.394	10	30		AAEERN
N#CCNC(=O)C[C@@H]1NC(=O)NC1=O	1627706141	1170840651	/nfs/dbraw/zinc/84/06/51/1170840651.db2.gz	WFRUBNCUTLLNGA-BYPYZUCNSA-N	0	0	196.166	-1.776	10	30		AAEERN
CC(=O)N(C)CC(=O)N[C@H](C#N)CO	1627543307	1170840774	/nfs/dbraw/zinc/84/07/74/1170840774.db2.gz	JIAVSZMJPGRZRY-SSDOTTSWSA-N	0	0	199.210	-1.535	10	30		AAEERN
Cn1cnc(C(=O)N[C@@H](C#N)CO)n1	1627544224	1170841008	/nfs/dbraw/zinc/84/10/08/1170841008.db2.gz	TWHGIFYJMWVCMF-YFKPBYRVSA-N	0	0	195.182	-1.571	10	30		AAEERN
COC(OC)C(=O)N[C@@H](C#N)CO	1627543467	1170841182	/nfs/dbraw/zinc/84/11/82/1170841182.db2.gz	KIWYNAPDZKHTLT-YFKPBYRVSA-N	0	0	188.183	-1.394	10	30		AAEERN
C=C(CO)C(=O)N(C)CC(=O)NC	1628646134	1170843302	/nfs/dbraw/zinc/84/33/02/1170843302.db2.gz	GOVKCHZLLUNGNT-UHFFFAOYSA-N	0	0	186.211	-1.261	10	30		AAEERN
N#CC1CN(C(=O)C2(O)COC2)C1	1628669000	1170844125	/nfs/dbraw/zinc/84/41/25/1170844125.db2.gz	DLGRSSLFDBKBMK-UHFFFAOYSA-N	0	0	182.179	-1.270	10	30		AAEERN
N#CCNC(=O)Cn1nnc(N)n1	1632150145	1170845610	/nfs/dbraw/zinc/84/56/10/1170845610.db2.gz	FUQXBQYFZYRQHG-UHFFFAOYSA-N	0	0	181.159	-2.105	10	30		AAEERN
N#CCCNC(=O)CCNC(=O)CO	1635342154	1170846405	/nfs/dbraw/zinc/84/64/05/1170846405.db2.gz	IGKUJIUMBCTCAX-UHFFFAOYSA-N	0	0	199.210	-1.485	10	30		AAEERN
CC(C)(C(N)=O)C(=O)N[C@H](C#N)CO	1635481192	1170846658	/nfs/dbraw/zinc/84/66/58/1170846658.db2.gz	PECMKTSFZKYDQR-RXMQYKEDSA-N	0	0	199.210	-1.501	10	30		AAEERN
N#CCCNC(=O)C1(O)COC1	1635342234	1170846903	/nfs/dbraw/zinc/84/69/03/1170846903.db2.gz	JZRVQUAWNZXDHY-UHFFFAOYSA-N	0	0	170.168	-1.222	10	30		AAEERN
C=C(CO)C(=O)NCc1nnn(C)n1	1634561014	1170847852	/nfs/dbraw/zinc/84/78/52/1170847852.db2.gz	USGUWWVTANPGJS-UHFFFAOYSA-N	0	0	197.198	-1.625	10	30		AAEERN
CC(C)(C(N)=O)C(=O)N[C@@H](C#N)CO	1635481193	1170848256	/nfs/dbraw/zinc/84/82/56/1170848256.db2.gz	PECMKTSFZKYDQR-YFKPBYRVSA-N	0	0	199.210	-1.501	10	30		AAEERN
N#CCC(=O)N[C@H]1C[C@H](O)[C@H](O)C1	1635242635	1170848677	/nfs/dbraw/zinc/84/86/77/1170848677.db2.gz	ZOBXQBUFTICNJU-POBXSPIYSA-N	0	0	184.195	-1.100	10	30		AAEERN
N#CCCNC(=O)Cn1nnc(N)n1	1635343615	1170848875	/nfs/dbraw/zinc/84/88/75/1170848875.db2.gz	XZYZQGHWPCVZIH-UHFFFAOYSA-N	0	0	195.186	-1.715	10	30		AAEERN
C=C[C@H](O)C(=O)NCc1nnc(N)o1	1634744969	1170849418	/nfs/dbraw/zinc/84/94/18/1170849418.db2.gz	UORVYUDKEZQTHG-BYPYZUCNSA-N	0	0	198.182	-1.185	10	30		AAEERN
C[C@@H](C#N)C(=O)NCC(=O)NCC#N	1634922124	1170849825	/nfs/dbraw/zinc/84/98/25/1170849825.db2.gz	OCJIPENUTKEFEY-LURJTMIESA-N	0	0	194.194	-1.098	10	30		AAEERN
C=C(CO)C(=O)NC[C@@H](O)COC	1635126958	1170849862	/nfs/dbraw/zinc/84/98/62/1170849862.db2.gz	RLQRFNFAUYJZJQ-SSDOTTSWSA-N	0	0	189.211	-1.342	10	30		AAEERN
C=C[C@@H](O)C(=O)NCc1nnc(N)o1	1634744970	1170849902	/nfs/dbraw/zinc/84/99/02/1170849902.db2.gz	UORVYUDKEZQTHG-SCSAIBSYSA-N	0	0	198.182	-1.185	10	30		AAEERN
C[C@H](C#N)C(=O)NCC(=O)NCC#N	1634922125	1170850099	/nfs/dbraw/zinc/85/00/99/1170850099.db2.gz	OCJIPENUTKEFEY-ZCFIWIBFSA-N	0	0	194.194	-1.098	10	30		AAEERN
N#CCCCC(=O)NC[C@H](O)C(N)=O	1635717523	1170850517	/nfs/dbraw/zinc/85/05/17/1170850517.db2.gz	VJHIQGDQXOUTPV-LURJTMIESA-N	0	0	199.210	-1.357	10	30		AAEERN
C=C(CO)C(=O)N1CC(=O)N[C@@H](C)C1	1635872272	1170851357	/nfs/dbraw/zinc/85/13/57/1170851357.db2.gz	UVKOQZKEOJIPOL-ZETCQYMHSA-N	0	0	198.222	-1.118	10	30		AAEERN
C=C(CO)C(=O)N1CC(=O)N[C@H](C)C1	1635872271	1170851705	/nfs/dbraw/zinc/85/17/05/1170851705.db2.gz	UVKOQZKEOJIPOL-SSDOTTSWSA-N	0	0	198.222	-1.118	10	30		AAEERN
N#CCCCC(=O)NC[C@@H](O)C(N)=O	1635717524	1170851913	/nfs/dbraw/zinc/85/19/13/1170851913.db2.gz	VJHIQGDQXOUTPV-ZCFIWIBFSA-N	0	0	199.210	-1.357	10	30		AAEERN
C=C(CO)C(=O)N1CC(C(=O)NC)C1	1638192302	1170854064	/nfs/dbraw/zinc/85/40/64/1170854064.db2.gz	TWUFYTSJKMCBJN-UHFFFAOYSA-N	0	0	198.222	-1.261	10	30		AAEERN
C[C@@H](C#N)C(=O)N1CC(CO)(CO)C1	1637850228	1170854162	/nfs/dbraw/zinc/85/41/62/1170854162.db2.gz	SFRJKLIIWZJEJO-ZETCQYMHSA-N	0	0	198.222	-1.041	10	30		AAEERN
C[C@H](C#N)C(=O)N1CC(CO)(CO)C1	1637850210	1170854994	/nfs/dbraw/zinc/85/49/94/1170854994.db2.gz	SFRJKLIIWZJEJO-SSDOTTSWSA-N	0	0	198.222	-1.041	10	30		AAEERN
COCCN(CC#N)C(=O)CC(N)=O	1638472133	1170855105	/nfs/dbraw/zinc/85/51/05/1170855105.db2.gz	RHZBDYDEZLWHLX-UHFFFAOYSA-N	0	0	199.210	-1.140	10	30		AAEERN
COCCN(CC#N)C(=O)CO	1638470297	1170855117	/nfs/dbraw/zinc/85/51/17/1170855117.db2.gz	JZCCGHNCYGAHOL-UHFFFAOYSA-N	0	0	172.184	-1.023	10	30		AAEERN
N#CCC(=O)N[C@@H]1C[C@H](O)[C@H](O)C1	1638747520	1170856521	/nfs/dbraw/zinc/85/65/21/1170856521.db2.gz	ZOBXQBUFTICNJU-KVSKUHBBSA-N	0	0	184.195	-1.100	10	30		AAEERN
C=CCn1nnc(C(N)=O)n1	1641305576	1170857934	/nfs/dbraw/zinc/85/79/34/1170857934.db2.gz	YDCSIJJJWTVLIE-UHFFFAOYSA-N	0	0	153.145	-1.042	10	30		AAEERN
C#CCn1nnn(C)c1=O	1641293166	1170858659	/nfs/dbraw/zinc/85/86/59/1170858659.db2.gz	YIBQPRLGRNKZBI-UHFFFAOYSA-N	0	0	138.130	-1.390	10	30		AAEERN
N#Cc1cnn(C(=O)C(N)=O)c1N	1641559778	1170859179	/nfs/dbraw/zinc/85/91/79/1170859179.db2.gz	GPNXHXAABMQMIT-UHFFFAOYSA-N	0	0	179.139	-1.538	10	30		AAEERN
O=C(NO)[C@@H]1CCS(=O)(=O)N1	1641132900	1170859193	/nfs/dbraw/zinc/85/91/93/1170859193.db2.gz	DTJMIGHESOYLQG-VKHMYHEASA-N	0	0	180.185	-1.817	10	30		AAEERN
O=C(NO)[C@H]1CCS(=O)(=O)N1	1641132899	1170859293	/nfs/dbraw/zinc/85/92/93/1170859293.db2.gz	DTJMIGHESOYLQG-GSVOUGTGSA-N	0	0	180.185	-1.817	10	30		AAEERN
C=C(CO)C(=O)Nc1nnn(C)n1	1641740794	1170861765	/nfs/dbraw/zinc/86/17/65/1170861765.db2.gz	TYMUBENPDCKREC-UHFFFAOYSA-N	0	0	183.171	-1.303	10	30		AAEERN
C#CC(=O)N1CC[C@@H](O)[C@@H](O)C1	1641806285	1170862649	/nfs/dbraw/zinc/86/26/49/1170862649.db2.gz	WKHCTIWFQNNCIB-RQJHMYQMSA-N	0	0	169.180	-1.426	10	30		AAEERN
C#C[C@@H]1COCCN1C(=O)CC(N)=O	1642430437	1170867408	/nfs/dbraw/zinc/86/74/08/1170867408.db2.gz	NKGDFKQFGYGMSR-SSDOTTSWSA-N	0	0	196.206	-1.278	10	30		AAEERN
C#C[C@H]1COCCN1C(=O)CC(N)=O	1642430442	1170868115	/nfs/dbraw/zinc/86/81/15/1170868115.db2.gz	NKGDFKQFGYGMSR-ZETCQYMHSA-N	0	0	196.206	-1.278	10	30		AAEERN
N#CCN(CCO)CCOCCO	1643372025	1170871065	/nfs/dbraw/zinc/87/10/65/1170871065.db2.gz	UESRSGGARVWTNO-UHFFFAOYSA-N	0	0	188.227	-1.187	10	30		AAEERN
C=CCOCC(=O)NC[C@@H](O)CO	1646228268	1170882769	/nfs/dbraw/zinc/88/27/69/1170882769.db2.gz	WBEDCOUNYJXRND-SSDOTTSWSA-N	0	0	189.211	-1.342	10	30		AAEERN
O=C(C#CC1CC1)NC[C@@H](O)CO	1648282148	1170884027	/nfs/dbraw/zinc/88/40/27/1170884027.db2.gz	GJXVMSJMTFIYOZ-MRVPVSSYSA-N	0	0	183.207	-1.131	10	30		AAEERN
C#CC(=O)NCCn1cnccc1=O	1651085369	1170889882	/nfs/dbraw/zinc/88/98/82/1170889882.db2.gz	KNBHKJXKBYFRJX-UHFFFAOYSA-N	0	0	191.190	-1.007	10	30		AAEERN
C#CC(=O)NC[C@H](O)Cn1ccnn1	1651069439	1170889893	/nfs/dbraw/zinc/88/98/93/1170889893.db2.gz	SYGYDCGICKIUMC-ZETCQYMHSA-N	0	0	194.194	-1.612	10	30		AAEERN
C#CC(=O)NC[C@@H](O)Cn1ccnn1	1651069438	1170889979	/nfs/dbraw/zinc/88/99/79/1170889979.db2.gz	SYGYDCGICKIUMC-SSDOTTSWSA-N	0	0	194.194	-1.612	10	30		AAEERN
CC#CC(=O)N1CC(C(N)=O)C1	1650677502	1170890301	/nfs/dbraw/zinc/89/03/01/1170890301.db2.gz	VVWLVQOMERGODA-UHFFFAOYSA-N	0	0	166.180	-1.047	10	30		AAEERN
C#CC(=O)N1CC=C(N)N1	1651211824	1170890529	/nfs/dbraw/zinc/89/05/29/1170890529.db2.gz	HGWCGUOLMWOTAM-UHFFFAOYSA-N	0	0	137.142	-1.234	10	30		AAEERN
Cn1nnn(CC(=O)NCC#N)c1=O	1652968359	1170902861	/nfs/dbraw/zinc/90/28/61/1170902861.db2.gz	PTGDOFPROCYHGW-UHFFFAOYSA-N	0	0	196.170	-2.383	10	30		AAEERN
CON=CC(=O)NC[C@@H](O)CO	1653203605	1170906992	/nfs/dbraw/zinc/90/69/92/1170906992.db2.gz	XYBMHNBBBLZKOL-RXMQYKEDSA-N	0	0	176.172	-1.912	10	30		AAEERN
N#CCC1(O)CN([C@H]2CCNC2=O)C1	1654251108	1170913876	/nfs/dbraw/zinc/91/38/76/1170913876.db2.gz	BGVKCKBSLBEHBE-ZETCQYMHSA-N	0	0	195.222	-1.165	10	30		AAEERN
COCC#CC(=O)NN1CN=NC1=O	1654444546	1170914276	/nfs/dbraw/zinc/91/42/76/1170914276.db2.gz	GWNBFRVDTYDQEU-UHFFFAOYSA-N	0	0	196.166	-1.296	10	30		AAEERN
N#CCC1(O)CN([C@@H]2CCNC2=O)C1	1654251107	1170915671	/nfs/dbraw/zinc/91/56/71/1170915671.db2.gz	BGVKCKBSLBEHBE-SSDOTTSWSA-N	0	0	195.222	-1.165	10	30		AAEERN
COC1(C(=O)NO)CS(=O)(=O)C1	1654191759	1170915994	/nfs/dbraw/zinc/91/59/94/1170915994.db2.gz	GXYOMZYTFYKHNB-UHFFFAOYSA-N	0	0	195.196	-1.695	10	30		AAEERN
N#CCN1CCN(CC(N)=O)C(=O)C1	1654691402	1170919237	/nfs/dbraw/zinc/91/92/37/1170919237.db2.gz	POWIZPRZJJRWPZ-UHFFFAOYSA-N	0	0	196.210	-1.861	10	30		AAEERN
CCN(CC(N)=O)C(=O)C#CCOC	1654543547	1170919245	/nfs/dbraw/zinc/91/92/45/1170919245.db2.gz	SVEDNKGKEPWLCS-UHFFFAOYSA-N	0	0	198.222	-1.030	10	30		AAEERN
CN(CC#N)CCNC(=O)C(N)=O	1663267331	1170949405	/nfs/dbraw/zinc/94/94/05/1170949405.db2.gz	XRJFGWRUPTXSJH-UHFFFAOYSA-N	0	0	184.199	-1.957	10	30		AAEERN
CN(CCNCC#N)C(=O)CC(N)=O	1663864965	1170951472	/nfs/dbraw/zinc/95/14/72/1170951472.db2.gz	BCUORTIZGDBBEF-UHFFFAOYSA-N	0	0	198.226	-1.567	10	30		AAEERN
C#CCN1CC(NC(=O)CC(N)=O)C1	1665113152	1170953364	/nfs/dbraw/zinc/95/33/64/1170953364.db2.gz	PLTVSXQQFFQDSV-UHFFFAOYSA-N	0	0	195.222	-1.705	10	30		AAEERN
N#CCN1CC[C@@H]1CNC(=O)C(N)=O	1670682937	1170955959	/nfs/dbraw/zinc/95/59/59/1170955959.db2.gz	XVXXJEFFZQXFRI-ZCFIWIBFSA-N	0	0	196.210	-1.814	10	30		AAEERN
C#CCN(C)CCN(C)C(=O)C(N)=O	1667619545	1170957803	/nfs/dbraw/zinc/95/78/03/1170957803.db2.gz	QTBSRDMPOMSVBY-UHFFFAOYSA-N	0	0	197.238	-1.505	10	30		AAEERN
N#CCN1CC[C@H]1CNC(=O)C(N)=O	1670682936	1170957923	/nfs/dbraw/zinc/95/79/23/1170957923.db2.gz	XVXXJEFFZQXFRI-LURJTMIESA-N	0	0	196.210	-1.814	10	30		AAEERN
CC(=O)NC[C@@H](O)CNCC#N	1699036668	1170959846	/nfs/dbraw/zinc/95/98/46/1170959846.db2.gz	NBFLKSKLVCSXOE-ZETCQYMHSA-N	0	0	171.200	-1.403	10	30		AAEERN
C[C@H](CNC(=O)C(N)=O)NCC#N	1690618409	1170960297	/nfs/dbraw/zinc/96/02/97/1170960297.db2.gz	YZSJCBYODNCYJN-RXMQYKEDSA-N	0	0	184.199	-1.910	10	30		AAEERN
C[C@@H](CNC(=O)C(N)=O)NCC#N	1690618410	1170960957	/nfs/dbraw/zinc/96/09/57/1170960957.db2.gz	YZSJCBYODNCYJN-YFKPBYRVSA-N	0	0	184.199	-1.910	10	30		AAEERN
CC(=O)NC[C@H](O)CNCC#N	1699036667	1170960991	/nfs/dbraw/zinc/96/09/91/1170960991.db2.gz	NBFLKSKLVCSXOE-SSDOTTSWSA-N	0	0	171.200	-1.403	10	30		AAEERN
C#CCN1CC(CNC(=O)C(N)=O)C1	1692330926	1170962141	/nfs/dbraw/zinc/96/21/41/1170962141.db2.gz	CCNBKGZDMWXQOK-UHFFFAOYSA-N	0	0	195.222	-1.847	10	30		AAEERN
CN(CCNCC#N)C(=O)C(N)=O	1691457220	1170962403	/nfs/dbraw/zinc/96/24/03/1170962403.db2.gz	YCMSTNDARVYZPF-UHFFFAOYSA-N	0	0	184.199	-1.957	10	30		AAEERN
CC(=O)N(C)C[C@@H](O)CNCC#N	1700926531	1170964257	/nfs/dbraw/zinc/96/42/57/1170964257.db2.gz	GWQKZTALPJUSQH-QMMMGPOBSA-N	0	0	185.227	-1.061	10	30		AAEERN
N#CCN[C@H](CO)CNC(=O)C1CC1	1700779947	1170964404	/nfs/dbraw/zinc/96/44/04/1170964404.db2.gz	FZGOZEMFMHDPER-QMMMGPOBSA-N	0	0	197.238	-1.013	10	30		AAEERN
N#CCN[C@@H](CO)CNC(=O)C1CC1	1700779946	1170964419	/nfs/dbraw/zinc/96/44/19/1170964419.db2.gz	FZGOZEMFMHDPER-MRVPVSSYSA-N	0	0	197.238	-1.013	10	30		AAEERN
CC(=O)N(C)C[C@H](O)CNCC#N	1700926530	1170965286	/nfs/dbraw/zinc/96/52/86/1170965286.db2.gz	GWQKZTALPJUSQH-MRVPVSSYSA-N	0	0	185.227	-1.061	10	30		AAEERN
N#CCN1CC(NC(=O)CC(N)=O)C1	1714933096	1170965972	/nfs/dbraw/zinc/96/59/72/1170965972.db2.gz	XVXMQKCDVXOYKR-UHFFFAOYSA-N	0	0	196.210	-1.814	10	30		AAEERN
CC#CCN(C)CCNC(=O)C(N)=O	1714560765	1170968288	/nfs/dbraw/zinc/96/82/88/1170968288.db2.gz	YPNVOPVQLSSHKW-UHFFFAOYSA-N	0	0	197.238	-1.457	10	30		AAEERN
C[C@@H](CN(C)C(=O)C(N)=O)NCC#N	1717737577	1170968897	/nfs/dbraw/zinc/96/88/97/1170968897.db2.gz	BFPPEWVWYGBEGL-LURJTMIESA-N	0	0	198.226	-1.568	10	30		AAEERN
C[C@H](CN(C)C(=O)C(N)=O)NCC#N	1717737578	1170969233	/nfs/dbraw/zinc/96/92/33/1170969233.db2.gz	BFPPEWVWYGBEGL-ZCFIWIBFSA-N	0	0	198.226	-1.568	10	30		AAEERN
N#CCNC[C@@H](O)CNC(=O)C1CC1	1716076558	1170969350	/nfs/dbraw/zinc/96/93/50/1170969350.db2.gz	BVAOTXKGSHKLOI-MRVPVSSYSA-N	0	0	197.238	-1.013	10	30		AAEERN
N#CCNC[C@H](O)CNC(=O)C1CC1	1716076559	1170969411	/nfs/dbraw/zinc/96/94/11/1170969411.db2.gz	BVAOTXKGSHKLOI-QMMMGPOBSA-N	0	0	197.238	-1.013	10	30		AAEERN
C[C@@H](CNCC#N)NC(=O)CC(N)=O	1716431873	1170970650	/nfs/dbraw/zinc/97/06/50/1170970650.db2.gz	IHDJYLYVYZLFCV-LURJTMIESA-N	0	0	198.226	-1.520	10	30		AAEERN
CN(CC#N)CCNC(=O)CC(N)=O	1731766861	1170972025	/nfs/dbraw/zinc/97/20/25/1170972025.db2.gz	OXRSXWOZQMZJSL-UHFFFAOYSA-N	0	0	198.226	-1.567	10	30		AAEERN
CCN(CC#N)CCNC(=O)C(N)=O	1731810161	1170972738	/nfs/dbraw/zinc/97/27/38/1170972738.db2.gz	UWPODVBUOXOXKM-UHFFFAOYSA-N	0	0	198.226	-1.567	10	30		AAEERN
C[C@@H](CNC(=O)C(N)=O)N(C)CC#N	1734048092	1170975785	/nfs/dbraw/zinc/97/57/85/1170975785.db2.gz	HUPMNDPKWUJUSL-LURJTMIESA-N	0	0	198.226	-1.568	10	30		AAEERN
C[C@H](CNC(=O)C(N)=O)N(C)CC#N	1734048107	1170975984	/nfs/dbraw/zinc/97/59/84/1170975984.db2.gz	HUPMNDPKWUJUSL-ZCFIWIBFSA-N	0	0	198.226	-1.568	10	30		AAEERN