smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCN1C(=O)[N-]C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O	ZINC000002121435	569183538	/nfs/dbraw/zinc/18/35/38/569183538.db2.gz	WKPCSJXDLQLYHI-XXYUJHKVSA-N	0	1	428.445	0.691	50	30	biogenic	ICEAMN
C=CCN1C(=O)[N-]C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O	ZINC000002121435	569183537	/nfs/dbraw/zinc/18/35/37/569183537.db2.gz	WKPCSJXDLQLYHI-XXYUJHKVSA-N	0	1	428.445	0.691	50	30	biogenic	ICEAMN
Cn1c2nc(NN=Cc3cc(Br)ccc3O)n(CCO)c2c(=O)n(C)c1=O	ZINC000005226301	556038377	/nfs/dbraw/zinc/03/83/77/556038377.db2.gz	XPCCBFGTMGKHKD-QGMBQPNBSA-N	0	1	437.254	0.340	50	30	biogenic	ICEAMN
COc1ccc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)cc1[N+](=O)[O-]	ZINC000008397521	556164194	/nfs/dbraw/zinc/16/41/94/556164194.db2.gz	VGRHKBLCWMRLDF-DEDYPNTBSA-N	0	1	444.452	0.908	50	30		ICEAMN
COc1ccc([N+](=O)[O-])cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000008427464	525452874	/nfs/dbraw/zinc/45/28/74/525452874.db2.gz	XCUMDFJYLQYYGB-DEDYPNTBSA-N	0	1	444.452	0.908	50	30		ICEAMN
COc1c(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cccc1[N+](=O)[O-]	ZINC000008427467	556169668	/nfs/dbraw/zinc/16/96/68/556169668.db2.gz	BDILAMBHYGKYTL-DEDYPNTBSA-N	0	1	444.452	0.908	50	30		ICEAMN
Nc1ncnc2c1nc(NN=Cc1ccc3ccccc3n1)n2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000008636793	556194784	/nfs/dbraw/zinc/19/47/84/556194784.db2.gz	AAMFNUBZOVLAEY-RLQACNGASA-N	0	1	436.432	0.014	50	30		ICEAMN
CC(C)OC[C@H](O)Cn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000009144917	519774380	/nfs/dbraw/zinc/77/43/80/519774380.db2.gz	QFPRQSDFIHEVAX-AVVUEXNVSA-N	0	1	445.436	0.563	50	30		ICEAMN
Cn1c2nc(NN=Cc3cccnc3)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O	ZINC000009158558	569508508	/nfs/dbraw/zinc/50/85/08/569508508.db2.gz	YAZPCXBIHDOQPO-QCXKMSLLSA-N	0	1	435.444	0.704	50	30		ICEAMN
Cn1c2nc(NN=Cc3cccnc3)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O	ZINC000009158560	569508521	/nfs/dbraw/zinc/50/85/21/569508521.db2.gz	YAZPCXBIHDOQPO-QHBIDGPYSA-N	0	1	435.444	0.704	50	30		ICEAMN
Cn1c2nc(NN=Cc3ccncc3)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O	ZINC000009192842	569510787	/nfs/dbraw/zinc/51/07/87/569510787.db2.gz	QMXYJBFAMZGUCZ-QCXKMSLLSA-N	0	1	435.444	0.704	50	30		ICEAMN
Cn1c2nc(NN=Cc3ccncc3)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O	ZINC000009192843	569510782	/nfs/dbraw/zinc/51/07/82/569510782.db2.gz	QMXYJBFAMZGUCZ-QHBIDGPYSA-N	0	1	435.444	0.704	50	30		ICEAMN
COCCn1c(NN=Cc2cc(Br)ccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000009240851	569514651	/nfs/dbraw/zinc/51/46/51/569514651.db2.gz	YPNSDENKMUIIGJ-QGMBQPNBSA-N	0	1	437.254	0.984	50	30		ICEAMN
Cn1c2nc(NN=Cc3ccc(Br)cc3O)n(CCO)c2c(=O)n(C)c1=O	ZINC000009311090	569521758	/nfs/dbraw/zinc/52/17/58/569521758.db2.gz	LBLMXKVBMQCNDV-QGMBQPNBSA-N	0	1	437.254	0.340	50	30		ICEAMN
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCC#N	ZINC000009311365	556279674	/nfs/dbraw/zinc/27/96/74/556279674.db2.gz	QCPFMZFTWHWSSW-UHFFFAOYSA-N	0	1	427.154	0.952	50	30		ICEAMN
CC(C)OC[C@H](O)Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000009849168	569571310	/nfs/dbraw/zinc/57/13/10/569571310.db2.gz	KKBMLRBEVZTLIV-SCDDIDHTSA-N	0	1	430.465	0.371	50	30		ICEAMN
CC(C)OC[C@@H](O)Cn1c(NN=Cc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000009849169	569571300	/nfs/dbraw/zinc/57/13/00/569571300.db2.gz	KKBMLRBEVZTLIV-SLSPDHCBSA-N	0	1	430.465	0.371	50	30		ICEAMN
Cc1cc(=O)[nH]c(SCC(=O)N(C[C@@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1C#N	ZINC000012861838	526119794	/nfs/dbraw/zinc/11/97/94/526119794.db2.gz	QVKPLQHPARGLEL-KGLIPLIRSA-N	0	1	425.532	0.842	50	30		ICEAMN
Cc1cc(=O)[nH]c(SCC(=O)N(C[C@H]2CCCO2)[C@@H]2CCS(=O)(=O)C2)c1C#N	ZINC000012861847	526119940	/nfs/dbraw/zinc/11/99/40/526119940.db2.gz	QVKPLQHPARGLEL-ZIAGYGMSSA-N	0	1	425.532	0.842	50	30		ICEAMN
Cc1cc(=O)[nH]c(SCC(=O)N(C[C@@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1C#N	ZINC000012861853	526120455	/nfs/dbraw/zinc/12/04/55/526120455.db2.gz	QVKPLQHPARGLEL-KBPBESRZSA-N	0	1	425.532	0.842	50	30		ICEAMN
Cc1cc(=O)[nH]c(SCC(=O)N(C[C@H]2CCCO2)[C@H]2CCS(=O)(=O)C2)c1C#N	ZINC000012861860	526119055	/nfs/dbraw/zinc/11/90/55/526119055.db2.gz	QVKPLQHPARGLEL-UONOGXRCSA-N	0	1	425.532	0.842	50	30		ICEAMN
C=CCN1C(=O)[C@H]2[C@H](CCC(N)=O)N[C@]3(c4cc(Br)ccc4NC3=O)[C@H]2C1=O	ZINC000016033244	568829139	/nfs/dbraw/zinc/82/91/39/568829139.db2.gz	WGWYGTZKKSKSIJ-JLMZAJLHSA-N	0	1	447.289	0.621	50	30		ICEAMN
CC(C)OC[C@@H](O)Cn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000017124181	556668627	/nfs/dbraw/zinc/66/86/27/556668627.db2.gz	QFPRQSDFIHEVAX-CSLHCHJMSA-N	0	1	445.436	0.563	50	30		ICEAMN
O=C([O-])C[C@@H]1OCC=C2C[N@H+]3CC[C@]45C6=CC(=O)C(=O)C([N+](=O)[O-])=C6N[C@H]4[C@H]1[C@H]2C[C@H]35	ZINC000019701771	556861457	/nfs/dbraw/zinc/86/14/57/556861457.db2.gz	IVEMPCACOMNRGI-OFDJEBHLSA-N	0	1	427.413	0.035	50	30	biogenic	ICEAMN
C=CCN1C(=O)[N-]C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O	ZINC000020113485	569334664	/nfs/dbraw/zinc/33/46/64/569334664.db2.gz	WKPCSJXDLQLYHI-RNQWEJQRSA-N	0	1	428.445	0.691	50	30	biogenic	ICEAMN
C=CCN1C(=O)[N-]C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O	ZINC000020113485	569334663	/nfs/dbraw/zinc/33/46/63/569334663.db2.gz	WKPCSJXDLQLYHI-RNQWEJQRSA-N	0	1	428.445	0.691	50	30	biogenic	ICEAMN
CC(C)CN1CCO[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1	ZINC000022384945	519730022	/nfs/dbraw/zinc/73/00/22/519730022.db2.gz	FXDFHCITSBLVPV-IBGZPJMESA-N	0	1	449.577	0.931	50	30		ICEAMN
CC(C)CN1CCO[C@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1	ZINC000022384950	519729906	/nfs/dbraw/zinc/72/99/06/519729906.db2.gz	FXDFHCITSBLVPV-LJQANCHMSA-N	0	1	449.577	0.931	50	30		ICEAMN
O=C(CNCCN1CCOCC1)Nc1cccc(S(=O)(=O)N=C2CCCCCN2)c1	ZINC000023352017	557313791	/nfs/dbraw/zinc/31/37/91/557313791.db2.gz	CTXUBKWMUNRKEJ-UHFFFAOYSA-N	0	1	437.566	0.798	50	30		ICEAMN
CC(C)OC[C@H](O)Cn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000034828278	556583095	/nfs/dbraw/zinc/58/30/95/556583095.db2.gz	QFPRQSDFIHEVAX-CJGNEJFASA-N	0	1	445.436	0.563	50	30		ICEAMN
CC(C)OC[C@@H](O)Cn1c(NN=Cc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000034828279	556583195	/nfs/dbraw/zinc/58/31/95/556583195.db2.gz	QFPRQSDFIHEVAX-MWUGMZIQSA-N	0	1	445.436	0.563	50	30		ICEAMN
CN1CCN(c2cc(CNC(=O)c3ccc(S(=O)(=O)NCCC#N)cc3)ccn2)CC1	ZINC000040118606	523924066	/nfs/dbraw/zinc/92/40/66/523924066.db2.gz	STFIEFHLACMGGA-UHFFFAOYSA-N	0	1	442.545	0.955	50	30		ICEAMN
C#CCNS(=O)(=O)c1ccc(C(=O)NCCNC(=O)c2n[nH]c3ccccc32)cc1	ZINC000058153650	518288617	/nfs/dbraw/zinc/28/86/17/518288617.db2.gz	RMUJIKOOKCLHGC-UHFFFAOYSA-N	0	1	425.470	0.634	50	30		ICEAMN
Nc1ncnc2c1nc(NN=Cc1ccc3ccccc3n1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000100754781	556664587	/nfs/dbraw/zinc/66/45/87/556664587.db2.gz	AAMFNUBZOVLAEY-SNIPAVBPSA-N	0	1	436.432	0.014	50	30	biogenic	ICEAMN
COc1ccc(C(=O)C=C2N=C(NS(=O)(=O)c3ccc(N)cc3)NC2=O)cc1OC	ZINC000101383011	557281956	/nfs/dbraw/zinc/28/19/56/557281956.db2.gz	PJHDVNDDFMPNEE-UVTDQMKNSA-N	0	1	430.442	0.817	50	30		ICEAMN
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c(O)cccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000216168524	557125292	/nfs/dbraw/zinc/12/52/92/557125292.db2.gz	AZLVLUVDAXJKAC-JWCRBUBESA-N	0	1	447.396	0.375	50	30		ICEAMN
N#Cc1cc2c([nH]c1=O)CCN(C(=O)c1ccc(S(=O)(=O)N3CCOCC3)cc1)C2	ZINC000225681561	569407034	/nfs/dbraw/zinc/40/70/34/569407034.db2.gz	DCJJDBFWJRRELG-UHFFFAOYSA-N	0	1	428.470	0.466	50	30		ICEAMN
COc1c(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cccc1[N+](=O)[O-]	ZINC000252592107	556692318	/nfs/dbraw/zinc/69/23/18/556692318.db2.gz	BDILAMBHYGKYTL-UHFFFAOYSA-N	0	1	444.452	0.908	50	30		ICEAMN
COc1ccc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)cc1[N+](=O)[O-]	ZINC000252631008	569204434	/nfs/dbraw/zinc/20/44/34/569204434.db2.gz	VGRHKBLCWMRLDF-UHFFFAOYSA-N	0	1	444.452	0.908	50	30		ICEAMN
COc1ccc([N+](=O)[O-])cc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000252635945	569208035	/nfs/dbraw/zinc/20/80/35/569208035.db2.gz	XCUMDFJYLQYYGB-UHFFFAOYSA-N	0	1	444.452	0.908	50	30		ICEAMN
Cn1c2nc(NN=Cc3cc(Br)ccc3O)n(CCO)c2c(=O)n(C)c1=O	ZINC000252637120	556693554	/nfs/dbraw/zinc/69/35/54/556693554.db2.gz	XPCCBFGTMGKHKD-UHFFFAOYSA-N	0	1	437.254	0.340	50	30		ICEAMN
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c(O)cccc1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O	ZINC000257347237	569263062	/nfs/dbraw/zinc/26/30/62/569263062.db2.gz	AZLVLUVDAXJKAC-FDHLCPPCSA-N	0	1	447.396	0.375	50	30		ICEAMN
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c(O)cccc1O[C@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1O	ZINC000257347238	569263044	/nfs/dbraw/zinc/26/30/44/569263044.db2.gz	AZLVLUVDAXJKAC-QGURMKCXSA-N	0	1	447.396	0.375	50	30		ICEAMN
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1c(O)cccc1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000257347239	569263040	/nfs/dbraw/zinc/26/30/40/569263040.db2.gz	AZLVLUVDAXJKAC-UPNYOHLSSA-N	0	1	447.396	0.375	50	30		ICEAMN
CC(=O)c1c2c(c(O)c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)NCc3nc(N)n[nH]3)C1=O)O2	ZINC000409414422	569585148	/nfs/dbraw/zinc/58/51/48/569585148.db2.gz	VGUAKSIQOXPFLO-CDDKBXLESA-N	0	1	439.428	1.059	50	30		ICEAMN