smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1[nH+]c(N)nc(N)c1C#C[C@@H](C)c1cnc(-c2ccccc2)nc1	ZINC000169308654	529742081	/nfs/dbraw/zinc/74/20/81/529742081.db2.gz	FCYRPFZYGSLEOV-CYBMUJFWSA-N	1	1	344.422	2.816	1	30		EFEFMO
CCN(CC)C(=N)NN=Cc1ccc(-c2c[n+]3ccccc3n2C)cc1	ZINC000026829142	202149490	/nfs/dbraw/zinc/14/94/90/202149490.db2.gz	OYOKEOUOKPYTTP-HYARGMPZSA-N	1	1	349.462	2.631	1	30		EFEFMO
CCC#CC[N@H+]1CCC[C@H]1CNC(=O)c1ccc2ncsc2c1	ZINC000084711526	201368655	/nfs/dbraw/zinc/36/86/55/201368655.db2.gz	RUTJFDTXJCNTGK-HNNXBMFYSA-N	1	1	327.453	2.904	1	30		EFEFMO
CCC1(CC)C[C@@H](C[NH+]2CCN(c3ccccc3C#N)CC2)OC1=O	ZINC000103202840	204066598	/nfs/dbraw/zinc/06/65/98/204066598.db2.gz	BCJJUBITTUDCIH-KRWDZBQOSA-N	1	1	341.455	2.802	1	30		EFEFMO
N#Cc1ccc(C[NH2+]C2=C[C@H]3c4ccccc4C(=O)N[C@@H]3C=C2)cc1	ZINC000101081119	219115562	/nfs/dbraw/zinc/11/55/62/219115562.db2.gz	KURUMMJKELBNPE-VQTJNVASSA-N	1	1	327.387	2.997	1	30		EFEFMO
C=CC[N@@H+]1C[C@H]2[C@@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1OC	ZINC000040392915	213296758	/nfs/dbraw/zinc/29/67/58/213296758.db2.gz	UHYKRQZIKNQPFD-NEWSRXKRSA-N	1	1	346.471	2.553	1	30		EFEFMO
C=CC[N@@H+]1C[C@@H]2[C@H](OC)CC[C@H]1CN2Cc1ccc(OC)cc1OC	ZINC000040392787	213296301	/nfs/dbraw/zinc/29/63/01/213296301.db2.gz	UHYKRQZIKNQPFD-QXAKKESOSA-N	1	1	346.471	2.553	1	30		EFEFMO
C=C1C[C@]23CC(=O)[C@H]4[C@]56CC(=O)C[C@@]4(C)C[N@H+](C)[C@@H]5[C@H]2C[C@H]1C[C@H]36	ZINC000095919336	560054593	/nfs/dbraw/zinc/05/45/93/560054593.db2.gz	XSVCVUWEQFJJRW-JMGTWLQXSA-N	1	1	325.452	2.847	1	30	biogenic,in-vitro	EFEFMO
CCCC[N@@H+](CC)C[C@@H](C(C)=O)C1C(=O)O[C@@H]2C=CCC=C2C1=O	ZINC000100914130	219110740	/nfs/dbraw/zinc/11/07/40/219110740.db2.gz	VRWYJLYADFQDOO-HRCADAONSA-N	1	1	333.428	2.793	1	30		EFEFMO
CC#CC(=O)Nc1ccc2c(c1)C(=Cc1[nH+]c(CC)[nH]c1C)C(=O)N2	ZINC000072110139	216010418	/nfs/dbraw/zinc/01/04/18/216010418.db2.gz	XNSRFCSSCCIJPM-UVTDQMKNSA-N	1	1	334.379	2.735	1	30		EFEFMO
C=CC[N@@H+]1C[C@H]2[C@H](OC)CC[C@@H]1CN2Cc1ccc(OC)cc1OC	ZINC000040380758	213294950	/nfs/dbraw/zinc/29/49/50/213294950.db2.gz	UHYKRQZIKNQPFD-NZSAHSFTSA-N	1	1	346.471	2.553	1	30		EFEFMO
Cc1ccc(F)cc1[C@H]1Cc2nccc(C)c2C(=NNC(N)=[NH2+])C1	ZINC000026818963	202147826	/nfs/dbraw/zinc/14/78/26/202147826.db2.gz	LANOLOBXTHGFCJ-DWXAVSTPSA-N	1	1	325.391	2.545	1	30		EFEFMO
Cc1ccc(NC2=CC(=O)c3noc(NCC[NH+](C)C)c3C2=O)cc1	ZINC000026973292	202150042	/nfs/dbraw/zinc/15/00/42/202150042.db2.gz	WIOSNIHRLIFYBB-MOSHPQCFSA-N	1	1	340.383	2.824	1	30		EFEFMO
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@H]1CC[N@@H+](C)C1	ZINC000034987776	202282381	/nfs/dbraw/zinc/28/23/81/202282381.db2.gz	JVSOKTAMKHNESY-HEWZJLJBSA-N	1	1	342.443	2.774	1	30		EFEFMO
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1[C@@H]1CC[N@@H+](C)C1	ZINC000034987775	202282664	/nfs/dbraw/zinc/28/26/64/202282664.db2.gz	JVSOKTAMKHNESY-LOWQCSRCSA-N	1	1	342.443	2.774	1	30		EFEFMO
CCCCc1nc2cc(/C=C/C(=O)NO)ccc2n1CC[N@@H+](C)CC	ZINC000034987782	202282950	/nfs/dbraw/zinc/28/29/50/202282950.db2.gz	CSRIZCWNXGFWPI-PKNBQFBNSA-N	1	1	344.459	2.849	1	30		EFEFMO
CCCC#CC[N@@H+]1CC[C@H](NC(=O)c2ccc3ncsc3c2)C1	ZINC000084704709	201368589	/nfs/dbraw/zinc/36/85/89/201368589.db2.gz	FTVYPPJIABXDDW-HNNXBMFYSA-N	1	1	327.453	2.904	1	30		EFEFMO
CCCC#CC[N@H+]1CC[C@H](NC(=O)c2ccc3ncsc3c2)C1	ZINC000084704709	201368590	/nfs/dbraw/zinc/36/85/90/201368590.db2.gz	FTVYPPJIABXDDW-HNNXBMFYSA-N	1	1	327.453	2.904	1	30		EFEFMO
OCC#Cc1csc(C[N@@H+]2CCO[C@H](Cc3ccccc3)C2)c1	ZINC000023379739	212373122	/nfs/dbraw/zinc/37/31/22/212373122.db2.gz	SZFIVHJNIMROKN-GOSISDBHSA-N	1	1	327.449	2.535	1	30		EFEFMO
OCC#Cc1csc(C[N@H+]2CCO[C@H](Cc3ccccc3)C2)c1	ZINC000023379739	212373124	/nfs/dbraw/zinc/37/31/24/212373124.db2.gz	SZFIVHJNIMROKN-GOSISDBHSA-N	1	1	327.449	2.535	1	30		EFEFMO
C[N@H+]1CCC[C@@H](Oc2nc3cccnc3nc2C#Cc2ccccc2)C1	ZINC000072178858	216066195	/nfs/dbraw/zinc/06/61/95/216066195.db2.gz	LRVHKDFMCKPQGF-QGZVFWFLSA-N	1	1	344.418	2.898	1	30		EFEFMO
Cc1ccc(/C(=N/O)N2CC[NH+](C)CC2)c(Oc2ccc(F)cc2)n1	ZINC000072185792	216066928	/nfs/dbraw/zinc/06/69/28/216066928.db2.gz	JAWXKZNYBQEGGI-FXBPSFAMSA-N	1	1	344.390	2.705	1	30		EFEFMO
C=CC[N@@H+]1C[C@@H]2[C@@H](OC)CC[C@H]1CN2Cc1ccc(OC)cc1OC	ZINC000040862652	213395184	/nfs/dbraw/zinc/39/51/84/213395184.db2.gz	UHYKRQZIKNQPFD-UHOSZYNNSA-N	1	1	346.471	2.553	1	30		EFEFMO
N#Cc1ccc(C[NH2+]C2=C[C@@H]3c4ccccc4C(=O)N[C@@H]3C=C2)cc1	ZINC000101081120	219115170	/nfs/dbraw/zinc/11/51/70/219115170.db2.gz	KURUMMJKELBNPE-WOJBJXKFSA-N	1	1	327.387	2.997	1	30		EFEFMO
Cc1ccc(/C(=N/O)N2CC[NH+](C)CC2)c(Oc2cccc(F)c2)n1	ZINC000072102221	216008815	/nfs/dbraw/zinc/00/88/15/216008815.db2.gz	JJBKBGLPNGQCTG-FXBPSFAMSA-N	1	1	344.390	2.705	1	30		EFEFMO
C=C(C)[C@H]1CC(=O)[C@@H]2Oc3c4c(ccc3OC)C[C@@H]3[C@@H]1[C@@]42CC[N@H+]3C	ZINC000029416152	212666151	/nfs/dbraw/zinc/66/61/51/212666151.db2.gz	PHAAEAIURHWQGX-ZUVDNEDXSA-N	1	1	339.435	2.736	1	30		EFEFMO
C=C(C)C[N@@H+]1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c3c(ccc2OC)C1	ZINC000013980982	211662864	/nfs/dbraw/zinc/66/28/64/211662864.db2.gz	FEKQBPRIVQKBRM-KNBMTAEXSA-N	1	1	327.424	2.797	1	30	in-vivo	EFEFMO
CCOc1cccc(O)c1-c1cc([C@@H]2CCC[NH2+]C2)c(C#N)c(N)n1	ZINC000028363423	202170735	/nfs/dbraw/zinc/17/07/35/202170735.db2.gz	UDUCSDVQYZUCKI-GFCCVEGCSA-N	1	1	338.411	2.774	1	30		EFEFMO
CNC1=C[C@H]2N=CN(C)C(=[NH+]c3cccc(Br)c3)C2=CN1	ZINC000029486539	202188647	/nfs/dbraw/zinc/18/86/47/202188647.db2.gz	UARBXUYIJZLCKY-DEVJVQBNSA-N	1	1	346.232	2.583	1	30		EFEFMO
C/C1=C\CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](C[N@H+]3CC[C@@H](F)C3)[C@@H]2CC1	ZINC000102987349	204057647	/nfs/dbraw/zinc/05/76/47/204057647.db2.gz	VPMJZVOSJGGYIN-GVYBRPSOSA-N	1	1	337.435	2.866	1	30		EFEFMO
CCc1[nH+]c(N)nc(N)c1C#C[C@H](C)c1cnc(-c2ccccc2)nc1	ZINC000169308655	529742053	/nfs/dbraw/zinc/74/20/53/529742053.db2.gz	FCYRPFZYGSLEOV-ZDUSSCGKSA-N	1	1	344.422	2.816	1	30		EFEFMO
OCC#Cc1csc(C[N@@H+]2CCO[C@@H](Cc3ccccc3)C2)c1	ZINC000023379737	212371769	/nfs/dbraw/zinc/37/17/69/212371769.db2.gz	SZFIVHJNIMROKN-SFHVURJKSA-N	1	1	327.449	2.535	1	30		EFEFMO
OCC#Cc1csc(C[N@H+]2CCO[C@@H](Cc3ccccc3)C2)c1	ZINC000023379737	212371773	/nfs/dbraw/zinc/37/17/73/212371773.db2.gz	SZFIVHJNIMROKN-SFHVURJKSA-N	1	1	327.449	2.535	1	30		EFEFMO
CC#CC(=O)N(CC)C[C@@H]1CCC[N@@H+](CCc2cccc(F)c2)C1	ZINC000012314463	526286257	/nfs/dbraw/zinc/28/62/57/526286257.db2.gz	DCAOSCQLOMUGAT-GOSISDBHSA-N	1	1	330.447	2.952	1	30		EFEFMO
C#CCOc1ccc(-c2nc3ccc(N4CC[NH+](C)CC4)cc3[nH]2)cc1	ZINC000096933904	1108384556	/nfs/dbraw/zinc/38/45/56/1108384556.db2.gz	VSBPGESPKIEFSR-UHFFFAOYSA-N	1	1	346.434	2.994	1	30		EFEFMO
Cc1ccc(Oc2nc(C)ccc2/C(=N/O)N2CC[NH+](C)CC2)cc1	ZINC000072102298	216008864	/nfs/dbraw/zinc/00/88/64/216008864.db2.gz	ABJUBIXLSUCWMX-UZYVYHOESA-N	1	1	340.427	2.874	1	30		EFEFMO
COc1cc(C(=O)C2=C[C@@H]3C=C[N@@H+](C)[C@@H]3C=C2)cc(OC)c1OC	ZINC000169313036	533506103	/nfs/dbraw/zinc/50/61/03/533506103.db2.gz	INUOZZRSBQQKHX-SWLSCSKDSA-N	1	1	327.380	2.835	1	30		EFEFMO
C=C1C[C@]23C[C@H](O)[C@@H]4[C@]56CCC[C@@]4(C)C[N@H+](CCO)[C@@H]5[C@H]2C[C@H]1C[C@H]36	ZINC000095918716	560054440	/nfs/dbraw/zinc/05/44/40/560054440.db2.gz	IVXDWKJQHFOUFN-PGHAXGSJSA-N	1	1	343.511	2.823	1	30	biogenic,in-vitro	EFEFMO
CCCC[N@@H+](CC)C[C@H](C(C)=O)C1C(=O)O[C@@H]2C=CCC=C2C1=O	ZINC000100914129	219111281	/nfs/dbraw/zinc/11/12/81/219111281.db2.gz	VRWYJLYADFQDOO-ARFHVFGLSA-N	1	1	333.428	2.793	1	30		EFEFMO
CC[C@@H](C)OC(=O)[C@H](C)NC=CC=[NH+][C@@H](C)C(=O)O[C@@H](C)CC	ZINC000101931690	219174719	/nfs/dbraw/zinc/17/47/19/219174719.db2.gz	ZHCSDNUZXVZLFL-ATFXLLQRSA-N	1	1	326.437	2.621	1	30		EFEFMO
CCC1(CC)C[C@H](C[NH+]2CCN(c3ccccc3C#N)CC2)OC1=O	ZINC000103202838	219269508	/nfs/dbraw/zinc/26/95/08/219269508.db2.gz	BCJJUBITTUDCIH-QGZVFWFLSA-N	1	1	341.455	2.802	1	30		EFEFMO
C=CCN1C[C@@H]2[N@H+](Cc3ccc(OC)cc3)C[C@H]1CCC2(OC)OC	ZINC000040421467	213301782	/nfs/dbraw/zinc/30/17/82/213301782.db2.gz	HHUBGBFIMJLLSD-MJGOQNOKSA-N	1	1	346.471	2.519	1	30		EFEFMO
C=CCN1C[C@@H]2[N@@H+](Cc3ccc(OC)cc3)C[C@H]1CCC2(OC)OC	ZINC000040421467	213301785	/nfs/dbraw/zinc/30/17/85/213301785.db2.gz	HHUBGBFIMJLLSD-MJGOQNOKSA-N	1	1	346.471	2.519	1	30		EFEFMO
C=CC[N@H+]1C[C@@H]2N(Cc3ccc(OC)cc3)C[C@H]1CCC2(OC)OC	ZINC000040421467	213301788	/nfs/dbraw/zinc/30/17/88/213301788.db2.gz	HHUBGBFIMJLLSD-MJGOQNOKSA-N	1	1	346.471	2.519	1	30		EFEFMO
C=CC[N@@H+]1C[C@@H]2N(Cc3ccc(OC)cc3)C[C@H]1CCC2(OC)OC	ZINC000040421467	213301790	/nfs/dbraw/zinc/30/17/90/213301790.db2.gz	HHUBGBFIMJLLSD-MJGOQNOKSA-N	1	1	346.471	2.519	1	30		EFEFMO
CC(C)NC(Nc1ccc(Cl)c(Cl)c1)=[NH+]c1nc(O)cn1C	ZINC000072118375	216012270	/nfs/dbraw/zinc/01/22/70/216012270.db2.gz	SPPSJYZBCXPKJV-UHFFFAOYSA-N	1	1	342.230	2.587	1	30		EFEFMO
C=CCc1cc(Cc2c[nH+]c(N)nc2N)c2ccc(C)nc2c1OC	ZINC000039316009	213234273	/nfs/dbraw/zinc/23/42/73/213234273.db2.gz	RIIZTGNMGDDHQS-UHFFFAOYSA-N	1	1	335.411	2.826	1	30		EFEFMO
CN1CCN(Cc2cccc(C#CCC[NH+]3CCCCC3)c2)CC1	ZINC000038387821	213208674	/nfs/dbraw/zinc/20/86/74/213208674.db2.gz	NVYKUZPOGWHWQN-UHFFFAOYSA-N	1	1	325.500	2.662	1	30		EFEFMO
C[N@H+]1CCC[C@H](Oc2nc3cccnc3nc2C#Cc2ccccc2)C1	ZINC000072178857	216065875	/nfs/dbraw/zinc/06/58/75/216065875.db2.gz	LRVHKDFMCKPQGF-KRWDZBQOSA-N	1	1	344.418	2.898	1	30		EFEFMO
COc1cc2c3c(c1O)[C@@]1(C=CC(=O)C(OC)=C1)CC[C@@H]3[N@H+](C)CC2	ZINC000031538759	201068279	/nfs/dbraw/zinc/06/82/79/201068279.db2.gz	MVSOEABWRCVGSX-RNODOKPDSA-N	1	1	341.407	2.631	1	30		EFEFMO
COc1cc2c3c(c1O)[C@@]1(C=CC(=O)C(OC)=C1)CC[C@@H]3[N@@H+](C)CC2	ZINC000031538759	201068283	/nfs/dbraw/zinc/06/82/83/201068283.db2.gz	MVSOEABWRCVGSX-RNODOKPDSA-N	1	1	341.407	2.631	1	30		EFEFMO
C=C1C[C@]23CC(=O)[C@H]4[C@]56CCC[C@@]4(C)C[N@H+](C)[C@H]5[C@H]2C[C@H]1C(=O)[C@H]36	ZINC000085539974	560072486	/nfs/dbraw/zinc/07/24/86/560072486.db2.gz	ZBRBSDOJAJXCKQ-ADYJRWBNSA-N	1	1	325.452	2.847	1	30	biogenic,in-vitro	EFEFMO
C[NH+]1CCN(/C(=N\O)c2ccc(Oc3ccc(Cl)cc3)nc2)CC1	ZINC000072180282	216066218	/nfs/dbraw/zinc/06/62/18/216066218.db2.gz	QAJBXNYORPUNBE-JZJYNLBNSA-N	1	1	346.818	2.911	1	30		EFEFMO
C[NH+](C)CCNc1onc2c1C(=O)C(Nc1ccccc1)=CC2=O	ZINC000026983465	212543792	/nfs/dbraw/zinc/54/37/92/212543792.db2.gz	VQPCLIFXSWCBLP-UNOMPAQXSA-N	1	1	326.356	2.516	1	30		EFEFMO
C=C1C[C@]23CC(=O)[C@@H]4[C@]56CCC[C@@]4(C)C[N@H+](C)[C@H]5[C@H]2C[C@H]1C(=O)[C@H]36	ZINC000085539976	560072499	/nfs/dbraw/zinc/07/24/99/560072499.db2.gz	ZBRBSDOJAJXCKQ-IFNNCXHXSA-N	1	1	325.452	2.847	1	30	biogenic,in-vitro	EFEFMO
N#Cc1ccc(C[NH2+]C2=C[C@@H]3c4ccccc4C(=O)N[C@H]3C=C2)cc1	ZINC000101081118	219115476	/nfs/dbraw/zinc/11/54/76/219115476.db2.gz	KURUMMJKELBNPE-UXHICEINSA-N	1	1	327.387	2.997	1	30		EFEFMO
N#Cc1ccc(C[NH2+]C2=C[C@H]3c4ccccc4C(=O)N[C@H]3C=C2)cc1	ZINC000101081116	219115543	/nfs/dbraw/zinc/11/55/43/219115543.db2.gz	KURUMMJKELBNPE-PMACEKPBSA-N	1	1	327.387	2.997	1	30		EFEFMO
C[NH+]1CCN(c2ccc3nc(-c4ccc(F)cc4C#N)[nH]c3c2)CC1	ZINC000587159250	1316552382	/nfs/dbraw/zinc/55/23/82/1316552382.db2.gz	VQZIHMVVNILVJU-UHFFFAOYSA-N	1	1	335.386	2.992	1	30		EFEFMO
C[NH+]1CCN(c2ccc3nc(-c4ccc(C#N)c(F)c4)[nH]c3c2)CC1	ZINC000587142734	1316552388	/nfs/dbraw/zinc/55/23/88/1316552388.db2.gz	ASAIDOAMROBOHL-UHFFFAOYSA-N	1	1	335.386	2.992	1	30		EFEFMO