smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](C)[NH3+])ccc3C[C@H]2C(=O)NO)cc1	ZINC000001546427	562922772	/nfs/dbraw/zinc/92/27/72/562922772.db2.gz	MKTUSESWUSYVIL-SGTLLEGYSA-N	1	0	448.501	0.602	1	30		ICEFRO
CC#CCOc1ccc(S(=O)(=O)N2C[C@H](C[NH3+])SC(C)(C)[C@@H]2C(=O)NO)cc1	ZINC000003817228	562938604	/nfs/dbraw/zinc/93/86/04/562938604.db2.gz	XNLVNQQMTWGGIM-HOCLYGCPSA-N	1	0	427.548	0.806	1	30		ICEFRO
COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](C)[NH3+])ccc3C[C@@H]2C(=O)NO)cc1	ZINC000003939392	562939613	/nfs/dbraw/zinc/93/96/13/562939613.db2.gz	MKTUSESWUSYVIL-KPZWWZAWSA-N	1	0	448.501	0.602	1	30		ICEFRO
COC(=O)[C@H](Cc1ccc(OC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C	ZINC000013442613	562986596	/nfs/dbraw/zinc/98/65/96/562986596.db2.gz	HRRBAXFCVQLUAU-ULQDDVLXSA-N	1	0	439.534	0.210	1	30		ICEFRO
COC(=O)[C@H](COC(=O)c1ccc(C)cc1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C	ZINC000013442640	562986599	/nfs/dbraw/zinc/98/65/99/562986599.db2.gz	FRSFADOLCKIPKG-JYJNAYRXSA-N	1	0	439.534	0.208	1	30		ICEFRO
COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)C[NH3+])ccc3C[C@@H]2C(=O)NO)cc1	ZINC000013472382	562988103	/nfs/dbraw/zinc/98/81/03/562988103.db2.gz	SMPHUFVVRJUBEO-QGZVFWFLSA-N	1	0	434.474	0.213	1	30		ICEFRO
C[NH+](C)CCCOc1ccc(S(=O)(=O)N2Cc3nccnc3C[C@@H]2C(=O)NO)cc1	ZINC000013472413	562988019	/nfs/dbraw/zinc/98/80/19/562988019.db2.gz	UMSHTGFWGUSKDF-GOSISDBHSA-N	1	0	435.506	0.428	1	30		ICEFRO
O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1cccc(O)c1)[C@@H](C(=O)NO)C1C[NH2+]C1	ZINC000013488788	562989807	/nfs/dbraw/zinc/98/98/07/562989807.db2.gz	WJSHWQQLHGDLFX-CGXNFDGLSA-N	1	0	425.485	0.666	1	30		ICEFRO
CC(=O)N1CC(=O)C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1	ZINC000013526026	562991611	/nfs/dbraw/zinc/99/16/11/562991611.db2.gz	CGXVTGSEMWEUFJ-GJZGRUSLSA-N	1	0	444.517	0.207	1	30		ICEFRO
CC(=O)N1CC=C[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccccc2s1	ZINC000013526033	562991644	/nfs/dbraw/zinc/99/16/44/562991644.db2.gz	YCFQWMPXIGAQCJ-GJZGRUSLSA-N	1	0	428.518	0.804	1	30		ICEFRO
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@@H](O)c1nc2ccccc2s1	ZINC000013526087	562991629	/nfs/dbraw/zinc/99/16/29/562991629.db2.gz	HMLVQZAFUCKYOV-YQQAZPJKSA-N	1	0	432.550	0.879	1	30		ICEFRO
CC(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])[C@@H](O)c1nc2ccccc2s1	ZINC000013526091	562991672	/nfs/dbraw/zinc/99/16/72/562991672.db2.gz	HMLVQZAFUCKYOV-HLLBOEOZSA-N	1	0	432.550	0.879	1	30		ICEFRO
COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)CNC(=O)[C@H](C)NC(N)=[NH2+]	ZINC000013579745	562994502	/nfs/dbraw/zinc/99/45/02/562994502.db2.gz	RSQGFXXQWONHKL-JXFKEZNVSA-N	1	0	449.511	0.065	1	30		ICEFRO
COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)CNC(=O)[C@@H](C)NC(N)=[NH2+]	ZINC000013579747	562994486	/nfs/dbraw/zinc/99/44/86/562994486.db2.gz	RSQGFXXQWONHKL-UZLBHIALSA-N	1	0	449.511	0.065	1	30		ICEFRO
COC(=O)[C@H](Cc1ccc(C#Cc2ccccc2)cc1)NC(=O)CNC(=O)CN(C)C(N)=[NH2+]	ZINC000013579749	562994460	/nfs/dbraw/zinc/99/44/60/562994460.db2.gz	QWTPCZHSJAZMQH-FQEVSTJZSA-N	1	0	449.511	0.228	1	30		ICEFRO
N#C[C@@H]1CCCN1C(=O)C[NH2+]CCC(=O)N1CCN(C(=O)c2cc(F)cc(F)c2)CC1	ZINC000013679147	563000780	/nfs/dbraw/zinc/00/07/80/563000780.db2.gz	FFVYIARXOOWGNK-SFHVURJKSA-N	1	0	433.459	0.743	1	30		ICEFRO
C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCCC2)C1	ZINC000013801818	563007879	/nfs/dbraw/zinc/00/78/79/563007879.db2.gz	QRUHATKTTXZGEA-HOCLYGCPSA-N	1	0	436.582	0.614	1	30		ICEFRO
C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N2CCCC2)C1	ZINC000013801820	563007876	/nfs/dbraw/zinc/00/78/76/563007876.db2.gz	QRUHATKTTXZGEA-ZBFHGGJFSA-N	1	0	436.582	0.614	1	30		ICEFRO
Cc1cc(C)[n+](CC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)c(C)c1	ZINC000013804361	563008206	/nfs/dbraw/zinc/00/82/06/563008206.db2.gz	HNQLGUZRARVHEQ-UHFFFAOYSA-O	1	0	447.946	0.486	1	30		ICEFRO
COC(=O)[C@H](CCSC)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C[NH2+]CCS	ZINC000026644194	563034453	/nfs/dbraw/zinc/03/44/53/563034453.db2.gz	KFOHRXOVVBHHHQ-IRXDYDNUSA-N	1	0	439.603	0.870	1	30		ICEFRO
CS(=O)(=O)Nc1ccc(C(=O)NCC[NH2+]C[C@@H](O)COc2ccccc2C#N)cc1	ZINC000026733440	563036066	/nfs/dbraw/zinc/03/60/66/563036066.db2.gz	QYRRRQWGGISMAD-GOSISDBHSA-N	1	0	432.502	0.689	1	30		ICEFRO
CS(=O)(=O)Nc1ccc(C(=O)NCC[NH2+]C[C@H](O)COc2ccccc2C#N)cc1	ZINC000026733444	563036054	/nfs/dbraw/zinc/03/60/54/563036054.db2.gz	QYRRRQWGGISMAD-SFHVURJKSA-N	1	0	432.502	0.689	1	30		ICEFRO
C=CCOc1ccc(/C=C(\C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1C[NH2+]CC	ZINC000026749640	563036547	/nfs/dbraw/zinc/03/65/47/563036547.db2.gz	HFMGNLAYWGTTSD-JCKAFQEPSA-N	1	0	448.516	0.087	1	30		ICEFRO
NC(=[NH2+])NCCC[C@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C(=O)CCCc1ccccc1	ZINC000026823010	563037015	/nfs/dbraw/zinc/03/70/15/563037015.db2.gz	NVLWADGZTNXXGD-MSOLQXFVSA-N	1	0	429.521	0.516	1	30		ICEFRO
NC(=[NH2+])NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)C(=O)CCCc1ccccc1	ZINC000026823015	563037067	/nfs/dbraw/zinc/03/70/67/563037067.db2.gz	NVLWADGZTNXXGD-ROUUACIJSA-N	1	0	429.521	0.516	1	30		ICEFRO
CC(=O)NCc1ccc(OCC(=O)NCC[NH2+]C[C@@H](O)COc2ccccc2C#N)cc1	ZINC000027109170	563039994	/nfs/dbraw/zinc/03/99/94/563039994.db2.gz	FJKRDOAOWHQWDL-HXUWFJFHSA-N	1	0	440.500	0.719	1	30		ICEFRO
CC(=O)NCc1ccc(OCC(=O)NCC[NH2+]C[C@H](O)COc2ccccc2C#N)cc1	ZINC000027109173	563039979	/nfs/dbraw/zinc/03/99/79/563039979.db2.gz	FJKRDOAOWHQWDL-FQEVSTJZSA-N	1	0	440.500	0.719	1	30		ICEFRO
CS(=O)(=O)Nc1ccc(CC(=O)NCC[NH2+]C[C@@H](O)COc2ccccc2C#N)cc1	ZINC000027109548	563040003	/nfs/dbraw/zinc/04/00/03/563040003.db2.gz	GEFMZCAMOLRGFX-LJQANCHMSA-N	1	0	446.529	0.618	1	30		ICEFRO
CS(=O)(=O)Nc1ccc(CC(=O)NCC[NH2+]C[C@H](O)COc2ccccc2C#N)cc1	ZINC000027109550	563040114	/nfs/dbraw/zinc/04/01/14/563040114.db2.gz	GEFMZCAMOLRGFX-IBGZPJMESA-N	1	0	446.529	0.618	1	30		ICEFRO
N#Cc1ccccc1OC[C@H](O)C[NH2+]CCNC(=O)COc1ccc(CC(N)=O)cc1	ZINC000027184325	563040188	/nfs/dbraw/zinc/04/01/88/563040188.db2.gz	VTTLYVDSCWBHJA-GOSISDBHSA-N	1	0	426.473	0.111	1	30		ICEFRO
N#Cc1ccccc1OC[C@@H](O)C[NH2+]CCNC(=O)COc1ccc(CC(N)=O)cc1	ZINC000027184331	563040259	/nfs/dbraw/zinc/04/02/59/563040259.db2.gz	VTTLYVDSCWBHJA-SFHVURJKSA-N	1	0	426.473	0.111	1	30		ICEFRO
CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])[C@H](O)c1nc2ccccc2s1	ZINC000027306329	563041185	/nfs/dbraw/zinc/04/11/85/563041185.db2.gz	HMLVQZAFUCKYOV-ZOBUZTSGSA-N	1	0	432.550	0.879	1	30		ICEFRO
CC(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])[C@H](O)c1nc2ccccc2s1	ZINC000027306334	563041296	/nfs/dbraw/zinc/04/12/96/563041296.db2.gz	HMLVQZAFUCKYOV-VYDXJSESSA-N	1	0	432.550	0.879	1	30		ICEFRO
C#C[C@H](CC(=O)OCC)NC(=O)CN1CCc2cc(F)c(N3CC[NH2+]CC3)cc2C1=O	ZINC000027522277	563042822	/nfs/dbraw/zinc/04/28/22/563042822.db2.gz	WMVMLALGNLZWOJ-MRXNPFEDSA-N	1	0	430.480	0.305	1	30		ICEFRO
C[C@@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCCC2)C1	ZINC000027523345	563042942	/nfs/dbraw/zinc/04/29/42/563042942.db2.gz	QRUHATKTTXZGEA-GOEBONIOSA-N	1	0	436.582	0.614	1	30		ICEFRO
C[C@H]1CNc2c(cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)N2CCCC2)C1	ZINC000027523346	563042931	/nfs/dbraw/zinc/04/29/31/563042931.db2.gz	QRUHATKTTXZGEA-GDBMZVCRSA-N	1	0	436.582	0.614	1	30		ICEFRO
CCCCOc1ccc(S(=O)(=O)N2C/C(=N\N3CC[NH2+]CC3)C[C@@H]2C(=O)NO)cc1	ZINC000027621207	563044504	/nfs/dbraw/zinc/04/45/04/563044504.db2.gz	AWPBSKGASHYAHG-AFDUHFSSSA-N	1	0	439.538	0.395	1	30		ICEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NC1CC1	ZINC000027895447	563048167	/nfs/dbraw/zinc/04/81/67/563048167.db2.gz	DPOGHIDJYRVWOX-KRWDZBQOSA-N	1	0	446.577	0.885	1	30		ICEFRO
CN(C)c1cccc2c1cccc2S(=O)(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)NC1CC1	ZINC000027895452	563048187	/nfs/dbraw/zinc/04/81/87/563048187.db2.gz	DPOGHIDJYRVWOX-QGZVFWFLSA-N	1	0	446.577	0.885	1	30		ICEFRO
C=CCNC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027898657	563048254	/nfs/dbraw/zinc/04/82/54/563048254.db2.gz	FVWGTVYSFGDJTD-KRWDZBQOSA-N	1	0	446.577	0.909	1	30		ICEFRO
C=CCNC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027898665	563048251	/nfs/dbraw/zinc/04/82/51/563048251.db2.gz	FVWGTVYSFGDJTD-QGZVFWFLSA-N	1	0	446.577	0.909	1	30		ICEFRO
COCCNC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1CCCC2	ZINC000027898864	563048241	/nfs/dbraw/zinc/04/82/41/563048241.db2.gz	JSKHKOVQGDXZBG-MRXNPFEDSA-N	1	0	425.555	0.029	1	30		ICEFRO
COCCNC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1CCCC2	ZINC000027898869	563048256	/nfs/dbraw/zinc/04/82/56/563048256.db2.gz	JSKHKOVQGDXZBG-INIZCTEOSA-N	1	0	425.555	0.029	1	30		ICEFRO
CCNC(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027899729	563048266	/nfs/dbraw/zinc/04/82/66/563048266.db2.gz	DXNIYLMPDMLIEJ-MRXNPFEDSA-N	1	0	434.566	0.742	1	30		ICEFRO
CCNC(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c1cccc2c1cccc2N(C)C	ZINC000027899735	563048258	/nfs/dbraw/zinc/04/82/58/563048258.db2.gz	DXNIYLMPDMLIEJ-INIZCTEOSA-N	1	0	434.566	0.742	1	30		ICEFRO
C#C[C@H](CC(=O)OCC)NC(=O)CN1CCc2ccc(N3CC[NH2+]CC3)c(Cl)c2C1=O	ZINC000028098384	563050520	/nfs/dbraw/zinc/05/05/20/563050520.db2.gz	ZFCWKBKYTMATIW-MRXNPFEDSA-N	1	0	446.935	0.819	1	30		ICEFRO
COc1ccccc1CC[S@@+](C)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000028258574	563052363	/nfs/dbraw/zinc/05/23/63/563052363.db2.gz	HWRJYNORXPWIQG-JSJMGQRGSA-N	1	0	448.525	0.459	1	30		ICEFRO
COc1ccccc1CC[S@+](C)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N)[C@H](O)[C@@H]1O	ZINC000028258582	563052355	/nfs/dbraw/zinc/05/23/55/563052355.db2.gz	HWRJYNORXPWIQG-BUKUGMGQSA-N	1	0	448.525	0.459	1	30		ICEFRO
CC1(C)SCCN(S(=O)(=O)c2ccc(OCC#CCC[NH3+])cc2)[C@H]1C(=O)NO	ZINC000028571035	563059195	/nfs/dbraw/zinc/05/91/95/563059195.db2.gz	DOPZAFIJEYWGQT-INIZCTEOSA-N	1	0	427.548	0.808	1	30		ICEFRO
CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C	ZINC000028825090	563066146	/nfs/dbraw/zinc/06/61/46/563066146.db2.gz	RTLMDPZJJMPFHI-QGZVFWFLSA-N	1	0	434.500	0.730	1	30		ICEFRO
CC#CCn1c(N2CCC[C@H]([NH3+])C2)nc2c1c(=O)n(CC(=O)c1ccccc1)c(=O)n2C	ZINC000028825091	563066131	/nfs/dbraw/zinc/06/61/31/563066131.db2.gz	RTLMDPZJJMPFHI-KRWDZBQOSA-N	1	0	434.500	0.730	1	30		ICEFRO
CC#CCn1c(N2CCC[C@@H]([NH3+])C2)nc2c1c(=O)n(Cc1ccc(OC)cc1)c(=O)n2C	ZINC000028825092	563066137	/nfs/dbraw/zinc/06/61/37/563066137.db2.gz	GEKJAYDKEVECQC-QGZVFWFLSA-N	1	0	436.516	0.904	1	30		ICEFRO
Cc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCNC(N)=N[N+](=O)[O-])C[NH2+]2)c(C)c1	ZINC000029124787	563074187	/nfs/dbraw/zinc/07/41/87/563074187.db2.gz	RIDKUVGSGZYIDG-RDJZCZTQSA-N	1	0	433.513	0.745	1	30		ICEFRO
NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1C[NH2+][C@H](C(=O)Nc2ccc(Cl)cc2)C1	ZINC000029125101	563074280	/nfs/dbraw/zinc/07/42/80/563074280.db2.gz	MVEYUWCKAGQITF-GJZGRUSLSA-N	1	0	439.904	0.782	1	30		ICEFRO
NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1C[NH2+][C@H](C(=O)Nc2cccc(Cl)c2)C1	ZINC000029125173	563074244	/nfs/dbraw/zinc/07/42/44/563074244.db2.gz	NQEOGTKIDXDCGC-GJZGRUSLSA-N	1	0	439.904	0.782	1	30		ICEFRO
NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1C[NH2+][C@H](C(=O)Nc2ccccc2Cl)C1	ZINC000029125176	563074236	/nfs/dbraw/zinc/07/42/36/563074236.db2.gz	QYPJVWSCCFDRGW-WFASDCNBSA-N	1	0	439.904	0.782	1	30		ICEFRO
NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1C[NH2+][C@H](C(=O)Nc2cc(F)cc(F)c2)C1	ZINC000029125212	563074223	/nfs/dbraw/zinc/07/42/23/563074223.db2.gz	DLWWFJDWGMGDBA-GJZGRUSLSA-N	1	0	441.439	0.406	1	30		ICEFRO
NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1C[NH2+][C@H](C(=O)Nc2ccc(F)cc2F)C1	ZINC000029125240	563074274	/nfs/dbraw/zinc/07/42/74/563074274.db2.gz	IIZJZBJQAQRLCW-WFASDCNBSA-N	1	0	441.439	0.406	1	30		ICEFRO
NC(=N[N+](=O)[O-])NCCCCCC(=O)N[C@@H]1C[NH2+][C@H](C(=O)Nc2ccc(F)c(F)c2)C1	ZINC000029125241	563074272	/nfs/dbraw/zinc/07/42/72/563074272.db2.gz	LAIYNFNDJADVDG-WFASDCNBSA-N	1	0	441.439	0.406	1	30		ICEFRO
CCOc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCNC(N)=N[N+](=O)[O-])C[NH2+]2)cc1	ZINC000029125312	563074284	/nfs/dbraw/zinc/07/42/84/563074284.db2.gz	HJIOQYKVVYVGNX-RDJZCZTQSA-N	1	0	449.512	0.527	1	30		ICEFRO
COc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCNC(N)=N[N+](=O)[O-])C[NH2+]2)cc1	ZINC000029125314	563074232	/nfs/dbraw/zinc/07/42/32/563074232.db2.gz	ZHQSKAFGYMGVFQ-HOCLYGCPSA-N	1	0	435.485	0.137	1	30		ICEFRO
CNC(=O)[C@@H]1CCC[NH2+]CCCCO[C@H](C(=O)NO)[C@@H](CCCc2ccccc2)C(=O)N1	ZINC000029249458	563077303	/nfs/dbraw/zinc/07/73/03/563077303.db2.gz	UEXHODHUQXSZDN-AABGKKOBSA-N	1	0	448.564	0.911	1	30		ICEFRO
COC(=O)[C@H](Cc1cccc(OC(C)=O)c1)NC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CS)C(C)C	ZINC000029339012	563078392	/nfs/dbraw/zinc/07/83/92/563078392.db2.gz	DNDAGHDQRMFTRT-ULQDDVLXSA-N	1	0	439.534	0.210	1	30		ICEFRO
N#Cc1c(C(=O)NCC[N@@H+](CCO)C[C@@H](O)Cn2ccnc2[N+](=O)[O-])cn2ccccc12	ZINC000029563118	563082390	/nfs/dbraw/zinc/08/23/90/563082390.db2.gz	ROOWAJNIDKVBME-OAHLLOKOSA-N	1	0	441.448	0.001	1	30		ICEFRO
N#Cc1c(C(=O)NCC[N@@H+](CCO)C[C@H](O)Cn2ccnc2[N+](=O)[O-])cn2ccccc12	ZINC000029563122	563082377	/nfs/dbraw/zinc/08/23/77/563082377.db2.gz	ROOWAJNIDKVBME-HNNXBMFYSA-N	1	0	441.448	0.001	1	30		ICEFRO
CC[C@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N	ZINC000040406425	563101377	/nfs/dbraw/zinc/10/13/77/563101377.db2.gz	FXRTUMKYNCTTEO-XUJVJEKNSA-N	1	0	427.431	0.897	1	30		ICEFRO
NC(=[NH2+])NCCC[C@@H](C=O)NC(=O)[C@H]1CCCN1C(=O)C(=O)CCCc1ccccc1	ZINC000040689070	563105967	/nfs/dbraw/zinc/10/59/67/563105967.db2.gz	NVLWADGZTNXXGD-ZWKOTPCHSA-N	1	0	429.521	0.516	1	30		ICEFRO
CN1CC[NH+](CCCCN2C(=O)CN(N=C3CCOc4ccc(C(N)=O)cc43)C2=O)CC1	ZINC000040899069	563110838	/nfs/dbraw/zinc/11/08/38/563110838.db2.gz	KKLNPRCVCJWFJT-HKOYGPOVSA-N	1	0	442.520	0.564	1	30		ICEFRO
O=C(C[C@@H]1C[NH2+][C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1)N1CCCC1	ZINC000040952759	563114179	/nfs/dbraw/zinc/11/41/79/563114179.db2.gz	JUKNHBAVDHQUJP-LMNJBCLMSA-N	1	0	443.548	0.447	1	30		ICEFRO
O=C(C[C@H]1C[NH2+][C@H](C(=O)N2CCN(c3ccccc3)CC2)[C@@H](C(=O)NO)C1)N1CCCC1	ZINC000040952761	563114177	/nfs/dbraw/zinc/11/41/77/563114177.db2.gz	JUKNHBAVDHQUJP-CUWPLCDZSA-N	1	0	443.548	0.447	1	30		ICEFRO
CO[C@]12[C@@H]3N[C@@H]3CN1c1c(c(O)c(/N=C3/C=CC(=[NH2+])N=C3)c(C)c1O)[C@@H]2COC(N)=O	ZINC000052618159	563140819	/nfs/dbraw/zinc/14/08/19/563140819.db2.gz	CIMSNPVVJHWKRW-BAFQGGFUSA-N	1	0	426.433	0.792	1	30		ICEFRO
CO[C@@]12[C@@H]3N[C@@H]3CN1c1c(c(O)c(/N=C3/C=CC(=[NH2+])N=C3)c(C)c1O)[C@@H]2COC(N)=O	ZINC000058525224	563144013	/nfs/dbraw/zinc/14/40/13/563144013.db2.gz	CIMSNPVVJHWKRW-OSDSXJGSSA-N	1	0	426.433	0.792	1	30		ICEFRO
CC(=NNC(=N)N)c1cc(NC(=O)CCCCCNC(N)=[NH2+])cc(C(C)=NNC(=N)N)c1	ZINC000066259695	563160576	/nfs/dbraw/zinc/16/05/76/563160576.db2.gz	IXXQQNRFKZTEFJ-VBNCLUCLSA-N	1	0	444.548	0.083	1	30		ICEFRO
CC(C)[C@H]([NH3+])C(=O)N1CC2(C[C@H]1C(=O)NCCCCCC(=O)NO)SCCS2	ZINC000072104636	563162941	/nfs/dbraw/zinc/16/29/41/563162941.db2.gz	PWBUHUPGMVWCHG-ZFWWWQNUSA-N	1	0	432.612	0.929	1	30		ICEFRO
COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)C[NH3+])cc1	ZINC000072104724	563162912	/nfs/dbraw/zinc/16/29/12/563162912.db2.gz	SVRNOPFRLZARCJ-SFHVURJKSA-N	1	0	428.445	0.430	1	30		ICEFRO
COc1ccc(NC(=O)[C@@H]2Cc3ccc(OCC(=O)NO)cc3CN2C(=O)[C@H](C)[NH3+])cc1	ZINC000072104726	563162934	/nfs/dbraw/zinc/16/29/34/563162934.db2.gz	FDIXDVXLQRQXTA-DJJJIMSYSA-N	1	0	442.472	0.819	1	30		ICEFRO
O=C(CCCCCNC(=O)[C@@H]1CC2(CN1C(=O)C1CC[NH2+]CC1)SCCS2)NO	ZINC000072106566	563163078	/nfs/dbraw/zinc/16/30/78/563163078.db2.gz	HPYFCOMJDOTJLE-HNNXBMFYSA-N	1	0	444.623	0.945	1	30		ICEFRO
CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NO	ZINC000084671692	563175354	/nfs/dbraw/zinc/17/53/54/563175354.db2.gz	ODMOSMMJOUTWGM-BZSNNMDCSA-N	1	0	430.509	0.043	1	30		ICEFRO
CC(C)(CC(=O)N1CCn2nc(C(F)(F)F)nc2C1)[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N	ZINC000084899137	563179975	/nfs/dbraw/zinc/17/99/75/563179975.db2.gz	MSPNDOMTQAOOGA-SMDDNHRTSA-N	1	0	427.431	0.897	1	30		ICEFRO
NC(=[NH2+])NCCCC[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(N)=O	ZINC000095582138	563187771	/nfs/dbraw/zinc/18/77/71/563187771.db2.gz	QSBNBKADDGUXQE-ROUUACIJSA-N	1	0	442.520	0.517	1	30		ICEFRO
NC(=[NH2+])NCCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(N)=O	ZINC000095582539	563187967	/nfs/dbraw/zinc/18/79/67/563187967.db2.gz	QSBNBKADDGUXQE-MSOLQXFVSA-N	1	0	442.520	0.517	1	30		ICEFRO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(N)=O	ZINC000095582728	563187952	/nfs/dbraw/zinc/18/79/52/563187952.db2.gz	ISWGHAHDEZLEFR-SJORKVTESA-N	1	0	428.493	0.127	1	30		ICEFRO
NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(N)=O	ZINC000095583122	563188170	/nfs/dbraw/zinc/18/81/70/563188170.db2.gz	ISWGHAHDEZLEFR-IRXDYDNUSA-N	1	0	428.493	0.127	1	30		ICEFRO
CC[N@@H+]1C[C@]23O[C@H]2C[C@H](O)[C@]24[C@H]1[C@H](C[C@H]32)[C@@]1(OC(C)=O)C[C@H](OC)[C@H]2C[C@@H]4[C@]1(O)[C@H]2OC	ZINC000095909265	291311328	/nfs/dbraw/zinc/31/13/28/291311328.db2.gz	ILGAPGCSXYBIJK-KTNVHQDHSA-N	1	0	449.544	0.332	1	30	biogenic,in-vitro	ICEFRO
CNC(=[NH2+])N1C=C[C@H](C[NH2+]CCO)[C@@]2(C1)[C@H]1CC3=C(C(=O)[O-])[C@@](O)(C=O)C[C@]32[C@H](C)CC1	ZINC000103524639	291312039	/nfs/dbraw/zinc/31/20/39/291312039.db2.gz	HNAHXBLZLLGZRD-UZFQMMHMSA-N	1	0	446.548	0.305	1	30	biogenic,in-vitro	ICEFRO
NC(=O)c1ncn([C@@H]2O[C@H](C[NH2+]Cc3ccccc3C#Cc3ccccc3)[C@@H](O)[C@H]2O)n1	ZINC000061935903	563150840	/nfs/dbraw/zinc/15/08/40/563150840.db2.gz	SUFNIWHANXVGBF-GLHSZLCASA-N	1	0	433.468	0.186	3	30		ICEFRO
CC(C)(O)C#Cc1ccc(C[NH2+]C[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)s1	ZINC000061945136	563151111	/nfs/dbraw/zinc/15/11/11/563151111.db2.gz	GHNGCFYNXNHKHN-NVQRDWNXSA-N	1	0	444.517	0.001	3	30		ICEFRO
C#CCn1cc(C[NH2+]C[C@H]2O[C@@H](n3cnc4c3ncnc4N)[C@H](O)[C@@H]2O)c2ccccc21	ZINC000061947283	563151467	/nfs/dbraw/zinc/15/14/67/563151467.db2.gz	PAQCXGMFCNYEDF-WGQQHEPDSA-N	1	0	433.472	0.405	3	30		ICEFRO