smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccccc1N1CC[NH+](CCCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1	ZINC000003796141	561682498	/nfs/dbraw/zinc/68/24/98/561682498.db2.gz	DUCNHKDCVVSJLG-UHFFFAOYSA-N	1	1	511.622	4.719	10	0	in-man	KJAEMO
Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[N@H+]1CC[C@@H](Sc2ccncc2)C[C@H]1C(=O)NC(C)(C)C	ZINC000003918440	561685443	/nfs/dbraw/zinc/68/54/43/561685443.db2.gz	WVPSCZBMYQIZMS-QNRWOPMTSA-N	1	1	618.844	4.706	10	0	in-vitro	KJAEMO
COC(=O)[C@@H]1[C@@H](OC)[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)C[C@@H]2C[N@H+]3CCc4c5cc(Cl)ccc5[nH]c4[C@H]3C[C@@H]21	ZINC000004212444	561694143	/nfs/dbraw/zinc/69/41/43/561694143.db2.gz	FQUMWACBNIURCJ-RWZVGCGMSA-N	1	1	613.107	4.816	10	0	in-man	KJAEMO
COC(=O)[C@@H]1[C@@H](OC)[C@H](OC(=O)c2cc(OC)c(OC)c(OC)c2)C[C@@H]2C[N@@H+]3CCc4c5cc(Cl)ccc5[nH]c4[C@H]3C[C@@H]21	ZINC000004212444	561694142	/nfs/dbraw/zinc/69/41/42/561694142.db2.gz	FQUMWACBNIURCJ-RWZVGCGMSA-N	1	1	613.107	4.816	10	0	in-man	KJAEMO
COc1ccc(N2C(=O)CC[C@@H](C(=O)NCCC[N@@H+]3C[C@H](C)C[C@H](C)C3)[C@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000004757002	552475629	/nfs/dbraw/zinc/47/56/29/552475629.db2.gz	PIOPLCBLRJPREQ-HPZLRXOBSA-N	1	1	537.701	4.681	10	0		KJAEMO
Cc1ccc(C[N@H+]2C[C@@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)cc1	ZINC000011785936	561709912	/nfs/dbraw/zinc/70/99/12/561709912.db2.gz	CIUGALRYOLOMMR-IGKIAQTJSA-N	1	1	519.690	4.625	10	0		KJAEMO
Cc1ccc(C[N@@H+]2C[C@@H](Sc3nc(C)cc(C)n3)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)cc1	ZINC000011785936	561709910	/nfs/dbraw/zinc/70/99/10/561709910.db2.gz	CIUGALRYOLOMMR-IGKIAQTJSA-N	1	1	519.690	4.625	10	0		KJAEMO
O=C(CC[C@H]1CN(Cc2ccncc2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)NC1CCCCCC1	ZINC000011912572	553348804	/nfs/dbraw/zinc/34/88/04/553348804.db2.gz	CSUXUBKMZGYDJE-LITSAYRRSA-N	1	1	521.725	4.853	10	0		KJAEMO
O=C(CC[C@H]1C[N@H+](Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NC1CCCCCC1	ZINC000011912572	553348801	/nfs/dbraw/zinc/34/88/01/553348801.db2.gz	CSUXUBKMZGYDJE-LITSAYRRSA-N	1	1	521.725	4.853	10	0		KJAEMO
COc1ccccc1N1CCN([C@@H]2CC[N@@H+](CC(C)C)C[C@@H]2CCC(=O)NCCc2ccccc2Cl)CC1	ZINC000012099119	553351189	/nfs/dbraw/zinc/35/11/89/553351189.db2.gz	YUCBQNPGANCDJS-XTEPFMGCSA-N	1	1	541.180	4.956	10	0		KJAEMO
COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)[N@@H+](Cc3ccc(OC)c4ccccc34)C2)cc1	ZINC000012218373	553354565	/nfs/dbraw/zinc/35/45/65/553354565.db2.gz	UNUADIZIMBFRHL-NAKRPHOHSA-N	1	1	519.711	4.756	10	0		KJAEMO
COc1ccc(S[C@@H]2C[C@@H](C(=O)N3CCCN(C)CC3)[N@H+](Cc3ccc(OC)c4ccccc34)C2)cc1	ZINC000012218373	553354564	/nfs/dbraw/zinc/35/45/64/553354564.db2.gz	UNUADIZIMBFRHL-NAKRPHOHSA-N	1	1	519.711	4.756	10	0		KJAEMO
COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@@H+](Cc3ccc(OC)c(C)c3)C2)cc1	ZINC000012242504	553354598	/nfs/dbraw/zinc/35/45/98/553354598.db2.gz	JHLORBGUEDYLKQ-FTJBHMTQSA-N	1	1	516.667	4.712	10	0		KJAEMO
COc1ccc(S[C@@H]2C[C@@H](C(=O)NCc3cn4ccccc4n3)[N@H+](Cc3ccc(OC)c(C)c3)C2)cc1	ZINC000012242504	553354596	/nfs/dbraw/zinc/35/45/96/553354596.db2.gz	JHLORBGUEDYLKQ-FTJBHMTQSA-N	1	1	516.667	4.712	10	0		KJAEMO
O=C(CC[C@H]1C[N@H+](Cc2ccccn2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NCC1CCCCC1	ZINC000012245164	553355132	/nfs/dbraw/zinc/35/51/32/553355132.db2.gz	YRKGRYKXLWRLPO-LITSAYRRSA-N	1	1	521.725	4.710	10	0		KJAEMO
O=C(CC[C@H]1C[N@@H+](Cc2ccccn2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NCC1CCCCC1	ZINC000012245164	553355130	/nfs/dbraw/zinc/35/51/30/553355130.db2.gz	YRKGRYKXLWRLPO-LITSAYRRSA-N	1	1	521.725	4.710	10	0		KJAEMO
Cn1c2ccccc2nc1C[NH+]1CCC2(CC1)C(=O)N(Cc1ccccc1)C(=O)N2CCc1ccccc1	ZINC000014746705	553520337	/nfs/dbraw/zinc/52/03/37/553520337.db2.gz	IXRCMSWTFUASOY-UHFFFAOYSA-N	1	1	507.638	4.615	10	0		KJAEMO
COc1cc2c(cc1OC)CN([C@@H]1CC[N@@H+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NC1CC1)CC2	ZINC000014980942	553523206	/nfs/dbraw/zinc/52/32/06/553523206.db2.gz	YKLVACUQRPNASV-BKMJKUGQSA-N	1	1	512.094	4.665	10	0		KJAEMO
COc1cc2c(cc1OC)CN([C@@H]1CC[N@H+](Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NC1CC1)CC2	ZINC000014980942	553523204	/nfs/dbraw/zinc/52/32/04/553523204.db2.gz	YKLVACUQRPNASV-BKMJKUGQSA-N	1	1	512.094	4.665	10	0		KJAEMO
COc1cc2c(cc1OC)C[N@H+]([C@@H]1CCN(Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)NC1CC1)CC2	ZINC000014980942	553523202	/nfs/dbraw/zinc/52/32/02/553523202.db2.gz	YKLVACUQRPNASV-BKMJKUGQSA-N	1	1	512.094	4.665	10	0		KJAEMO
O=C(NCCc1ccc(Cl)cc1Cl)[C@H]1CSC2(CCN(C(=O)Nc3ccccc3F)CC2)[NH2+]1	ZINC000016492730	553566640	/nfs/dbraw/zinc/56/66/40/553566640.db2.gz	OOKARQFXVOWDLB-HXUWFJFHSA-N	1	1	511.450	4.520	10	0		KJAEMO
O=C(NCCc1ccc(Cl)cc1Cl)[C@@H]1CSC2(CCN(C(=O)Nc3ccccc3F)CC2)[NH2+]1	ZINC000016492733	553566682	/nfs/dbraw/zinc/56/66/82/553566682.db2.gz	OOKARQFXVOWDLB-FQEVSTJZSA-N	1	1	511.450	4.520	10	0		KJAEMO
COc1ccc(N2C(=O)CC[C@@H](C(=O)NCCC[N@@H+]3C[C@H](C)C[C@H](C)C3)[C@@H]2c2ccc(OC)c(OC)c2)cc1	ZINC000020113663	553695346	/nfs/dbraw/zinc/69/53/46/553695346.db2.gz	PIOPLCBLRJPREQ-PZZZBDDNSA-N	1	1	537.701	4.681	10	0		KJAEMO
CCN(CC)C(=O)[C@@H](C)[C@@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccc(C[NH+]5CCN(C)CC5)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O	ZINC000022463464	553742681	/nfs/dbraw/zinc/74/26/81/553742681.db2.gz	SFRDINJBZFROJB-WQHUHPKTSA-N	1	1	595.854	4.700	10	0	biogenic	KJAEMO
CCN(CC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)Cc3sc(NC(=O)c4ccc(C[NH+]5CCN(C)CC5)cc4)nc3[C@@H](C)[C@@H]2[C@H]1O	ZINC000022463470	553742621	/nfs/dbraw/zinc/74/26/21/553742621.db2.gz	SFRDINJBZFROJB-URODKANYSA-N	1	1	595.854	4.700	10	0	biogenic	KJAEMO
Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)C[N@H+]1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	ZINC000026994433	553822842	/nfs/dbraw/zinc/82/28/42/553822842.db2.gz	QAGYKUNXZHXKMR-DPOQDUSSSA-N	1	1	567.796	4.748	10	0		KJAEMO
O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@@H]1Cc2ccccc2C[NH2+]1	ZINC000027522117	561864431	/nfs/dbraw/zinc/86/44/31/561864431.db2.gz	HLCHESOMJVGDSJ-KYJUHHDHSA-N	1	1	589.184	4.563	10	0	in-vitro	KJAEMO
O=C(N[C@@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2C[NH2+]1	ZINC000027523473	561865131	/nfs/dbraw/zinc/86/51/31/561865131.db2.gz	HLCHESOMJVGDSJ-IHLOFXLRSA-N	1	1	589.184	4.563	10	0	in-vitro	KJAEMO
CC(C)C[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@@H]1CCN(Cc2ccc(OCCC[NH+](C)C)cc2)C1	ZINC000028470543	561926851	/nfs/dbraw/zinc/92/68/51/561926851.db2.gz	HLMWNBIZKQIDFC-VPUSJEBWSA-N	1	1	550.769	4.767	10	0		KJAEMO
Cc1ccc(Cn2c3nnc(CCC(=O)NCCC[N@@H+](Cc4ccco4)C4CCCC4)n3c3ccccc3c2=O)cc1	ZINC000033356677	553943424	/nfs/dbraw/zinc/94/34/24/553943424.db2.gz	CXBHDPXEUSKONC-UHFFFAOYSA-N	1	1	566.706	4.878	10	0		KJAEMO
Cc1ccccc1[C@@H]1c2ccsc2CC[N@@H+]1[C@@H](C)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1	ZINC000034830380	554015390	/nfs/dbraw/zinc/01/53/90/554015390.db2.gz	LOVVWSGIRWKBJK-KDYSTLNUSA-N	1	1	505.659	4.906	10	0		KJAEMO
Cc1ccccc1[C@H]1c2ccsc2CC[N@@H+]1[C@@H](C)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1	ZINC000034830381	554015220	/nfs/dbraw/zinc/01/52/20/554015220.db2.gz	LOVVWSGIRWKBJK-IDISGSTGSA-N	1	1	505.659	4.906	10	0		KJAEMO
Cc1ccccc1[C@@H]1c2ccsc2CC[N@@H+]1[C@@H](C)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1	ZINC000034830420	554015798	/nfs/dbraw/zinc/01/57/98/554015798.db2.gz	DSHUDMVSWFKBJA-KDYSTLNUSA-N	1	1	505.659	4.906	10	0		KJAEMO
Cc1ccccc1[C@H]1c2ccsc2CC[N@@H+]1[C@@H](C)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1	ZINC000034830421	554015551	/nfs/dbraw/zinc/01/55/51/554015551.db2.gz	DSHUDMVSWFKBJA-IDISGSTGSA-N	1	1	505.659	4.906	10	0		KJAEMO
C[C@@H]1CN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccccc1F	ZINC000034830542	554015962	/nfs/dbraw/zinc/01/59/62/554015962.db2.gz	CEVWKYUFMKFVRU-WINIVTDRSA-N	1	1	509.622	4.737	10	0		KJAEMO
C[C@H]1CN(C(=O)CC[N@H+]2CCc3sccc3[C@@H]2c2cccc(F)c2)CCN1C(=O)c1ccccc1F	ZINC000034830543	554016150	/nfs/dbraw/zinc/01/61/50/554016150.db2.gz	CEVWKYUFMKFVRU-PPHZAIPVSA-N	1	1	509.622	4.737	10	0		KJAEMO
CC[NH+]1CCN(C(=O)c2ccccc2Cn2cc(C)s/c2=N\C(=O)c2ccc(Cl)cc2Cl)CC1	ZINC000037428386	554247565	/nfs/dbraw/zinc/24/75/65/554247565.db2.gz	JCJDRRMPMIQUAB-FVDSYPCUSA-N	1	1	517.482	4.732	10	0		KJAEMO
COc1cccc2c1[C@@H]1C[N@@H+](CCCCn3c(=O)[nH]c4c5nc(-c6ccccc6)cnc5sc4c3=O)C[C@H]1CO2	ZINC000038148340	562065772	/nfs/dbraw/zinc/06/57/72/562065772.db2.gz	WDTAYDBPNYFWDR-VQTJNVASSA-N	1	1	555.660	4.671	10	0	in-vitro	KJAEMO
CN1CC[NH+](CCCNC(=O)c2ccc(/C=C3\Oc4ccccc4N(Cc4ccc(Cl)cc4)C3=O)cc2)CC1	ZINC000038150047	554271191	/nfs/dbraw/zinc/27/11/91/554271191.db2.gz	RVWUTVFNUCNTII-ANYBSYGZSA-N	1	1	545.083	4.674	10	0		KJAEMO
COc1cc2nc(N3CCC([N@H+]4CCC[C@H](CO)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC	ZINC000040973763	562087019	/nfs/dbraw/zinc/08/70/19/562087019.db2.gz	MMYMTFWMJSXBLE-SFHVURJKSA-N	1	1	512.054	4.717	10	0		KJAEMO
Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(=O)(=O)N(C)c4cccc(Cl)c4)cc32)c(C)c1CCC[NH+]1CCOCC1	ZINC000043063271	562645270	/nfs/dbraw/zinc/64/52/70/562645270.db2.gz	JXOCDHNKTVLZLD-ITYLOYPMSA-N	1	1	569.127	4.868	10	0		KJAEMO
CCO[C@@H]1Cc2cc(C(F)(F)F)ccc2[C@H]1N1CC[N@H+](C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)C[C@@H]1C	ZINC000043171152	562646522	/nfs/dbraw/zinc/64/65/22/562646522.db2.gz	ZMCJFJZOSKEMOM-DNKZPPIMSA-N	1	1	559.677	4.816	10	0	investigational	KJAEMO
Cc1ccc(-c2ccnc(Nc3cc(NC(=O)c4ccc(C[NH+]5CCN(C)CC5)cc4)ccc3C)n2)cn1	ZINC000049018631	562663315	/nfs/dbraw/zinc/66/33/15/562663315.db2.gz	AFMXVBAHMGWYAZ-UHFFFAOYSA-N	1	1	507.642	4.899	10	0		KJAEMO
O=C(NCCCOc1ccc(C[NH+]2CCN(c3ccccc3Cl)CC2)cc1)c1cn2ccccc2n1	ZINC000055568804	554351069	/nfs/dbraw/zinc/35/10/69/554351069.db2.gz	NAMLTKKNPHKDQE-UHFFFAOYSA-N	1	1	504.034	4.509	10	0		KJAEMO
Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)C[N@H+]1C[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)NC(C)(C)C	ZINC000070463348	553594450	/nfs/dbraw/zinc/59/44/50/553594450.db2.gz	QAGYKUNXZHXKMR-FQSUMGLXSA-N	1	1	567.796	4.748	10	0	aggregator	KJAEMO
O=C(CCC[N@@H+]1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(N2CC=C(n3c(=O)[nH]c4ccccc43)CC2)cc1	ZINC000077287135	553658735	/nfs/dbraw/zinc/65/87/35/553658735.db2.gz	RGLNQNYCUFRGNZ-UHFFFAOYSA-N	1	1	574.685	4.934	10	0	in-vitro	KJAEMO
O=C(CCC[N@H+]1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(N2CC=C(n3c(=O)[nH]c4ccccc43)CC2)cc1	ZINC000077287135	553658733	/nfs/dbraw/zinc/65/87/33/553658733.db2.gz	RGLNQNYCUFRGNZ-UHFFFAOYSA-N	1	1	574.685	4.934	10	0	in-vitro	KJAEMO
O=c1[nH]c2ccccc2n1CCCn1c2cc(Cl)ccc2n(C2CC[NH+](CCCn3c(=O)[nH]c4ccccc43)CC2)c1=O	ZINC000077291776	553659336	/nfs/dbraw/zinc/65/93/36/553659336.db2.gz	QZRDKWXEBGWBLP-UHFFFAOYSA-N	1	1	600.123	4.560	10	0	in-vitro	KJAEMO
O=c1[nH]c2ccccc2n1CCCn1c2ccccc2n(CCC[NH+]2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)c1=O	ZINC000077291784	553659388	/nfs/dbraw/zinc/65/93/88/553659388.db2.gz	RGMCTMMMTSTPET-UHFFFAOYSA-N	1	1	600.123	4.560	10	0	in-vitro	KJAEMO
COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H]3[C@]3(CCO[C@H]3[C@@]34C[C@@H]5C[C@]67CCO[C@H]6CC[N@H+]6CC[C@@]8(c9cccc(OC)c9N(C3)[C@@]58O[C@@H]24)[C@@H]67)C1	ZINC000087496123	562753478	/nfs/dbraw/zinc/75/34/78/562753478.db2.gz	RZBFPDQKWUWUCK-SFUBKHQQSA-N	1	1	716.879	4.526	10	0	in-vitro	KJAEMO
COC(=O)C1=C2Nc3ccccc3[C@@]23CCN2[C@H]3[C@]3(CCO[C@H]3[C@@]34C[C@@H]5C[C@]67CCO[C@H]6CC[N@@H+]6CC[C@@]8(c9cccc(OC)c9N(C3)[C@@]58O[C@@H]24)[C@@H]67)C1	ZINC000087496123	562753477	/nfs/dbraw/zinc/75/34/77/562753477.db2.gz	RZBFPDQKWUWUCK-SFUBKHQQSA-N	1	1	716.879	4.526	10	0	in-vitro	KJAEMO
C=CC[N+]1([C@H]2C[C@@H]3[C@@H]4CC[C@@H]5C[C@H](OC(C)=O)[C@@H](N6CCOCC6)C[C@]5(C)[C@@H]4CC[C@]3(C)[C@H]2OC(C)=O)CCCC1	ZINC000097978423	717141844	/nfs/dbraw/zinc/14/18/44/717141844.db2.gz	YTOBUTQXJPRYPH-PFGCYNCBSA-N	1	1	571.823	4.978	10	0		KJAEMO
O=C(CCc1nnc2n1c1ccccc1c(=O)n2CCc1ccccc1)NCCC[N@@H+](Cc1ccco1)C1CCCC1	ZINC000097986812	554025714	/nfs/dbraw/zinc/02/57/14/554025714.db2.gz	LNICYGSQQNWDTJ-UHFFFAOYSA-N	1	1	566.706	4.764	10	0		KJAEMO
O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1)NCCC[N@@H+](Cc1ccco1)C1CCCC1	ZINC000097986875	554026327	/nfs/dbraw/zinc/02/63/27/554026327.db2.gz	IVVJLSQOOSODEH-UHFFFAOYSA-N	1	1	552.679	4.569	10	0		KJAEMO
O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(F)cc1)NCCC[N@@H+](Cc1ccco1)C1CCCC1	ZINC000101036644	554565752	/nfs/dbraw/zinc/56/57/52/554565752.db2.gz	DXVAVWFHVZZFCW-UHFFFAOYSA-N	1	1	570.669	4.708	10	0		KJAEMO
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CC[N@H+]3CCc4sccc4[C@@H]3c3cccc(F)c3)CC2)c(C)c1	ZINC000101340990	554735355	/nfs/dbraw/zinc/73/53/55/554735355.db2.gz	UUUTZJARNODUSR-NDEPHWFRSA-N	1	1	555.741	4.683	10	0		KJAEMO
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)CC[N@H+]3CCc4sccc4[C@H]3c3cccc(F)c3)CC2)c(C)c1	ZINC000101340992	554735305	/nfs/dbraw/zinc/73/53/05/554735305.db2.gz	UUUTZJARNODUSR-MUUNZHRXSA-N	1	1	555.741	4.683	10	0		KJAEMO
Cc1cccc(N2CC[N@H+](CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(Cl)cc3)C[C@@H]2C)c1	ZINC000101532094	554794717	/nfs/dbraw/zinc/79/47/17/554794717.db2.gz	PZKNCYYBBZZPHM-VWLOTQADSA-N	1	1	612.178	4.704	10	0		KJAEMO
CC(C)[N@@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccc(Cl)cc1)Cc1ccco1	ZINC000101532135	554794691	/nfs/dbraw/zinc/79/46/91/554794691.db2.gz	VWQNBDUSTCYNDO-UHFFFAOYSA-N	1	1	561.086	4.688	10	0		KJAEMO
Cc1cccc(N2CC[N@H+](CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccccc3Cl)C[C@@H]2C)c1	ZINC000101532547	554795028	/nfs/dbraw/zinc/79/50/28/554795028.db2.gz	PUJQNZAQBDMSJW-VWLOTQADSA-N	1	1	612.178	4.704	10	0		KJAEMO
O=C(CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)NCC[N@@H+](Cc1ccco1)C1CCCC1	ZINC000101532576	554795037	/nfs/dbraw/zinc/79/50/37/554795037.db2.gz	MZQVSARXSOMKCV-UHFFFAOYSA-N	1	1	573.097	4.833	10	0		KJAEMO
CC(C)[N@@H+](CCCNC(=O)CCc1nnc2n1c1ccccc1c(=O)n2Cc1ccccc1Cl)Cc1ccco1	ZINC000101532587	554795040	/nfs/dbraw/zinc/79/50/40/554795040.db2.gz	ONORTGGAONQKAF-UHFFFAOYSA-N	1	1	561.086	4.688	10	0		KJAEMO
O=C(NCCC[NH+]1CCOCC1)c1ccc2c(c1)nc(SCc1ccc(Cl)cc1)n(-c1ccc(F)cc1)c2=O	ZINC000101662533	554822092	/nfs/dbraw/zinc/82/20/92/554822092.db2.gz	YKXUYTNRBMNMGZ-UHFFFAOYSA-N	1	1	567.086	4.923	10	0		KJAEMO
COc1cc(C[N@H+]2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)ccc1O	ZINC000101751089	554835015	/nfs/dbraw/zinc/83/50/15/554835015.db2.gz	IAGFGIUKDKXLOH-OZXSUGGESA-N	1	1	539.648	4.763	10	0		KJAEMO
COc1cc(C[N@@H+]2C[C@@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCN(c3ccccc3F)CC2)ccc1O	ZINC000101751089	554835014	/nfs/dbraw/zinc/83/50/14/554835014.db2.gz	IAGFGIUKDKXLOH-OZXSUGGESA-N	1	1	539.648	4.763	10	0		KJAEMO
COc1ccc(OC)c(C(=O)N2CCN(CCOc3ccc(C[N@@H+](C)Cc4ccc5ncccc5c4)cc3)CC2)c1	ZINC000102028603	554867620	/nfs/dbraw/zinc/86/76/20/554867620.db2.gz	CYKLQVASEHCPNB-UHFFFAOYSA-N	1	1	554.691	4.721	10	0		KJAEMO
O=C(CC[C@H]1CN(Cc2ccncc2)CC[C@H]1[NH+]1CCN(c2ccccc2F)CC1)NCCc1cccc(F)c1	ZINC000102089161	554877202	/nfs/dbraw/zinc/87/72/02/554877202.db2.gz	DRKHOBYJQCINQJ-BHBYDHKZSA-N	1	1	547.694	4.512	10	0		KJAEMO
O=C(CC[C@H]1C[N@@H+](Cc2ccncc2)CC[C@H]1N1CCN(c2ccccc2F)CC1)NCCc1cccc(F)c1	ZINC000102089161	554877199	/nfs/dbraw/zinc/87/71/99/554877199.db2.gz	DRKHOBYJQCINQJ-BHBYDHKZSA-N	1	1	547.694	4.512	10	0		KJAEMO
COc1ccc(CCNC(=O)CC[C@H]2C[N@H+](C3Cc4ccccc4C3)CC[C@H]2N2CCN(c3ccccc3F)CC2)cc1	ZINC000102707456	555015429	/nfs/dbraw/zinc/01/54/29/555015429.db2.gz	OTOJRRIGBARFTK-BFGHFXMOSA-N	1	1	584.780	4.953	10	0		KJAEMO
C[NH+]1CCN(c2cc(Cl)nc(SCc3ccc(C(=O)N4CCN(c5ccccc5Cl)CC4)cc3)n2)CC1	ZINC000103194212	555334300	/nfs/dbraw/zinc/33/43/00/555334300.db2.gz	NUCWRYCOSWQZQH-UHFFFAOYSA-N	1	1	557.551	4.790	10	0		KJAEMO
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3ccccc3C)C[C@H]2C)c(C)c1	ZINC000103356535	555363925	/nfs/dbraw/zinc/36/39/25/555363925.db2.gz	LAISXMVECHXPAA-FUFSCUOVSA-N	1	1	551.778	4.851	10	0		KJAEMO
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3ccccc3C)C[C@H]2C)c(C)c1	ZINC000103356535	555363921	/nfs/dbraw/zinc/36/39/21/555363921.db2.gz	LAISXMVECHXPAA-FUFSCUOVSA-N	1	1	551.778	4.851	10	0		KJAEMO
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3ccccc3C)C[C@H]2C)c(C)c1	ZINC000103356538	555363905	/nfs/dbraw/zinc/36/39/05/555363905.db2.gz	LAISXMVECHXPAA-GIGWZHCTSA-N	1	1	551.778	4.851	10	0		KJAEMO
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3ccccc3C)C[C@H]2C)c(C)c1	ZINC000103356538	555363901	/nfs/dbraw/zinc/36/39/01/555363901.db2.gz	LAISXMVECHXPAA-GIGWZHCTSA-N	1	1	551.778	4.851	10	0		KJAEMO
Cc1cccc(N2CC[N@H+](CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccc(Cl)cc3)C[C@H]2C)c1	ZINC000104775791	571385990	/nfs/dbraw/zinc/38/59/90/571385990.db2.gz	PZKNCYYBBZZPHM-RUZDIDTESA-N	1	1	612.178	4.704	10	0		KJAEMO
Cc1cccc(N2CC[N@H+](CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4Cc3ccccc3Cl)C[C@H]2C)c1	ZINC000104775809	571385975	/nfs/dbraw/zinc/38/59/75/571385975.db2.gz	PUJQNZAQBDMSJW-RUZDIDTESA-N	1	1	612.178	4.704	10	0		KJAEMO
Cc1ccccc1[C@H]1c2ccsc2CC[N@@H+]1[C@H](C)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1	ZINC000105060362	571390858	/nfs/dbraw/zinc/39/08/58/571390858.db2.gz	LOVVWSGIRWKBJK-ZBLYBZFDSA-N	1	1	505.659	4.906	10	0		KJAEMO
Cc1ccccc1[C@H]1c2ccsc2CC[N@@H+]1[C@H](C)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1	ZINC000105061383	571390956	/nfs/dbraw/zinc/39/09/56/571390956.db2.gz	DSHUDMVSWFKBJA-ZBLYBZFDSA-N	1	1	505.659	4.906	10	0		KJAEMO
C[C@@H]1CN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccccc1F	ZINC000105061428	571391085	/nfs/dbraw/zinc/39/10/85/571391085.db2.gz	CEVWKYUFMKFVRU-XHCCPWGMSA-N	1	1	509.622	4.737	10	0		KJAEMO
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@@H]3c3ccccc3C)C[C@@H]2C)c(C)c1	ZINC000107386074	571419916	/nfs/dbraw/zinc/41/99/16/571419916.db2.gz	LAISXMVECHXPAA-OUTSHDOLSA-N	1	1	551.778	4.851	10	0		KJAEMO
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@@H]3c3ccccc3C)C[C@@H]2C)c(C)c1	ZINC000107386074	571419915	/nfs/dbraw/zinc/41/99/15/571419915.db2.gz	LAISXMVECHXPAA-OUTSHDOLSA-N	1	1	551.778	4.851	10	0		KJAEMO
C[N@H+]1Cc2cc(Nc3ncc4c(=O)n(-c5c(F)cccc5Cl)c5nccn5c4n3)ccc2C(C)(C)C1	ZINC000143841389	562835317	/nfs/dbraw/zinc/83/53/17/562835317.db2.gz	LZNRTNXWTSKNMC-UHFFFAOYSA-N	1	1	503.969	4.688	10	0		KJAEMO
C[C@H](Nc1nccc(N2C(=O)OC[C@]2(C)C2CC2)n1)c1ccc(C[NH+]2CCC(O)(C(F)(F)F)CC2)cc1F	ZINC000218062797	562877821	/nfs/dbraw/zinc/87/78/21/562877821.db2.gz	IKPPFCUKLFZJEI-UPCLLVRISA-N	1	1	537.558	4.803	10	0		KJAEMO
C[C@H]1CN(C(=O)CC[N@H+]2CCc3sccc3[C@H]2c2cccc(F)c2)CCN1C(=O)c1ccccc1F	ZINC000245343024	572237404	/nfs/dbraw/zinc/23/74/04/572237404.db2.gz	CEVWKYUFMKFVRU-UZTOHYMASA-N	1	1	509.622	4.737	10	0		KJAEMO
CCC1=C[C@H]2CN(C1)Cc1c3ccccc3[nH]c1[C@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@]34CC[N@H+]3CC=C[C@@](CC)([C@@H]34)[C@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2	ZINC000248015164	572252320	/nfs/dbraw/zinc/25/23/20/572252320.db2.gz	GBABOYUKABKIAF-CLNTZKKZSA-N	1	1	778.947	4.754	10	0		KJAEMO
CCC1=C[C@H]2CN(C1)Cc1c3ccccc3[nH]c1[C@](C(=O)OC)(c1cc3c(cc1OC)N(C)[C@H]1[C@@]34CC[N@@H+]3CC=C[C@@](CC)([C@@H]34)[C@H](OC(C)=O)[C@@]1(O)C(=O)OC)C2	ZINC000248015164	572252318	/nfs/dbraw/zinc/25/23/18/572252318.db2.gz	GBABOYUKABKIAF-CLNTZKKZSA-N	1	1	778.947	4.754	10	0		KJAEMO
Cc1ccccc1[C@@H]1c2ccsc2CC[N@@H+]1[C@H](C)C(=O)N1CCCN(C(=O)c2cccc(F)c2)CC1	ZINC000248062102	572252966	/nfs/dbraw/zinc/25/29/66/572252966.db2.gz	DSHUDMVSWFKBJA-JIPXPUAJSA-N	1	1	505.659	4.906	10	0		KJAEMO
Cc1ccccc1[C@@H]1c2ccsc2CC[N@@H+]1[C@H](C)C(=O)N1CCCN(C(=O)c2ccc(F)cc2)CC1	ZINC000248088040	572253480	/nfs/dbraw/zinc/25/34/80/572253480.db2.gz	LOVVWSGIRWKBJK-JIPXPUAJSA-N	1	1	505.659	4.906	10	0		KJAEMO
Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)C[N@H+]1C[C@@H]2CCCC[C@H]2C[C@@H]1C(=O)NC(C)(C)C	ZINC000253387925	562881802	/nfs/dbraw/zinc/88/18/02/562881802.db2.gz	QAGYKUNXZHXKMR-KSSHPFDJSA-N	1	1	567.796	4.748	10	0	aggregator	KJAEMO
Cc1c(O)cccc1C(=O)N[C@H](CSc1ccccc1)[C@H](O)C[N@H+]1C[C@@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C	ZINC000253387926	562881812	/nfs/dbraw/zinc/88/18/12/562881812.db2.gz	QAGYKUNXZHXKMR-UUHOWJAFSA-N	1	1	567.796	4.748	10	0	aggregator	KJAEMO
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C[N@H+]3CCc4sccc4[C@H]3c3ccccc3C)C[C@@H]2C)c(C)c1	ZINC000253390683	572283632	/nfs/dbraw/zinc/28/36/32/572283632.db2.gz	LAISXMVECHXPAA-PWUYWRBVSA-N	1	1	551.778	4.851	10	0		KJAEMO
Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)C[N@@H+]3CCc4sccc4[C@H]3c3ccccc3C)C[C@@H]2C)c(C)c1	ZINC000253390683	572283631	/nfs/dbraw/zinc/28/36/31/572283631.db2.gz	LAISXMVECHXPAA-PWUYWRBVSA-N	1	1	551.778	4.851	10	0		KJAEMO
CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(OCCCF)cc2CN1	ZINC000299859543	562892757	/nfs/dbraw/zinc/89/27/57/562892757.db2.gz	IECLOJOEQKLKIS-MCLRFQSUSA-N	1	1	525.709	4.585	10	0		KJAEMO