smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCCCCCCCCCCC[NH2+][C@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000043273727	717128214	/nfs/dbraw/zinc/12/82/14/717128214.db2.gz	QBGJILLRNQHJAJ-HXUWFJFHSA-O	1	0	357.603	4.827	1	30		FJEFRO
C[N@H+]1[C@@H]2CC[C@H]1C[C@H](c1ccc(Cl)cc1)[C@@H]2C#Cc1ccc(N)cc1	ZINC000040974313	210044918	/nfs/dbraw/zinc/04/49/18/210044918.db2.gz	OMDMHRFLCPFHRB-FNAHDJPLSA-N	1	0	350.893	4.540	1	30		FJEFRO
CCCCCCC[NH2+][C@@H]1CC=C(c2c[nH]c3ccc(C(N)=O)cc32)CC1	ZINC000036187756	205007626	/nfs/dbraw/zinc/00/76/26/205007626.db2.gz	KGWDYAXPDYLSAI-GOSISDBHSA-N	1	0	353.510	4.763	1	30		FJEFRO
C[N@H+](Cc1ncc2ccccc2c1CCC#N)[C@H]1CCCc2cccnc21	ZINC000049071611	205169567	/nfs/dbraw/zinc/16/95/67/205169567.db2.gz	CEBJQBJIATWJPT-QFIPXVFZSA-N	1	0	356.473	4.595	1	30		FJEFRO
Cc1cc([C@H](O)c2ccc(Cl)c(Cl)c2)cc(C)c1/[NH+]=C/N(C)C	ZINC000100804722	222254546	/nfs/dbraw/zinc/25/45/46/222254546.db2.gz	DSCSVJYDUAZAPD-VMHWHBCQSA-N	1	0	351.277	4.913	1	30		FJEFRO
COc1ccc2c(NN=Cc3c(OC)ccc4ccccc43)cc(C)[nH+]c2c1	ZINC000064391047	212036485	/nfs/dbraw/zinc/03/64/85/212036485.db2.gz	KNOKJLYPZGZHLU-OYKKKHCWSA-N	1	0	371.440	4.582	1	30		FJEFRO
C[N@H+]1[C@@H]2CC[C@H]1CC(=NO[C@@H](c1cncs1)c1ccc(Cl)cc1)C2	ZINC000058523707	205275452	/nfs/dbraw/zinc/27/54/52/205275452.db2.gz	LBCZPMBIRHJUNY-SOLBZPMBSA-N	1	0	361.898	4.515	1	30		FJEFRO
C[N@H+]1[C@@H]2CC[C@H]1CC(=NO[C@@H](c1nccs1)c1ccc(Cl)cc1)C2	ZINC000058538022	205277767	/nfs/dbraw/zinc/27/77/67/205277767.db2.gz	BHEIRLORGGZQHZ-IXDOHACOSA-N	1	0	361.898	4.515	1	30		FJEFRO
CCCCCC[C@H]1O[C@@H](OC)C=C(C[NH+](CCCC)CCCC)C1=O	ZINC000103191422	205986288	/nfs/dbraw/zinc/98/62/88/205986288.db2.gz	ZMAIBIRAPIBSCN-WOJBJXKFSA-N	1	0	353.547	4.726	1	30		FJEFRO
C[C@@]12CCC[C@@H](/C1=N\O)[C@@H](c1ccc(F)cc1)[NH2+][C@@H]2c1ccc(F)cc1	ZINC000058512739	212012009	/nfs/dbraw/zinc/01/20/09/212012009.db2.gz	DIRKCPJBKNNLRF-QBVSUAIGSA-N	1	0	356.416	4.987	1	30		FJEFRO
C[N@@H+]1CC[C@H](N(Cc2ccc(Cl)cc2)c2ccc(C#N)c(Cl)c2)C1	ZINC000043013138	205100225	/nfs/dbraw/zinc/10/02/25/205100225.db2.gz	AIGXJDUFDDOCJM-SFHVURJKSA-N	1	0	360.288	4.576	1	30		FJEFRO
CC1C[C@H]2C(=NO)[C@@H](C1)[C@@H](c1cccc(F)c1)[NH2+][C@H]2c1cccc(F)c1	ZINC000195359956	206331488	/nfs/dbraw/zinc/33/14/88/206331488.db2.gz	FNQVPOMYQDDAEE-HMFFIGPNSA-N	1	0	356.416	4.843	1	30		FJEFRO
CCCCCC[C@H]1O[C@H](OC)C=C(C[NH+](CCCC)CCCC)C1=O	ZINC000103191426	222324615	/nfs/dbraw/zinc/32/46/15/222324615.db2.gz	ZMAIBIRAPIBSCN-UXHICEINSA-N	1	0	353.547	4.726	1	30		FJEFRO
C=C[C@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@H](OC(=O)CCC)c1ccnc2ccccc21	ZINC000004368356	119348282	/nfs/dbraw/zinc/34/82/82/119348282.db2.gz	OHNDQUSNRRCMEC-SJQULFJYSA-N	1	0	364.489	4.516	1	30		FJEFRO
C=C1CC[C@@H]2[C@H]([C@@H]3C[C@@H](C)C[C@H]13)[C@]2([C@H]([NH3+])C=O)[C@H]1C=C[C@H]2CCC[C@H]2C1	ZINC000085544949	291082979	/nfs/dbraw/zinc/08/29/79/291082979.db2.gz	LEMLOUUBCJOPOR-LXDZBRGSSA-N	1	0	353.550	4.750	1	30	biogenic,in-vitro	FJEFRO
O/N=C1\CCc2cc(-c3cc(C4CC[NH2+]CC4)oc3-c3ccncc3)ccc21	ZINC000004836270	204168532	/nfs/dbraw/zinc/16/85/32/204168532.db2.gz	HZKVHNJIBUDOPD-YYADALCUSA-N	1	0	373.456	4.600	1	30		FJEFRO
CCCCCCCCCCn1c2ccccc2nc1N1CC[NH+](C)CC1	ZINC000038142555	205039236	/nfs/dbraw/zinc/03/92/36/205039236.db2.gz	XTSRPRKHDLLPIX-UHFFFAOYSA-N	1	0	356.558	4.929	1	30		FJEFRO
CC(C)[NH2+]Cc1cccc(-c2cccc(NC(=O)c3cccc(C#N)c3)c2)c1	ZINC000045190656	205117218	/nfs/dbraw/zinc/11/72/18/205117218.db2.gz	LCMGNNHFEWJELH-UHFFFAOYSA-N	1	0	369.468	4.976	1	30		FJEFRO
Cc1ccc(C#N)c(Nc2ccc3oc(CC[N@H+]4CCC[C@H]4C)cc3c2)n1	ZINC000013674385	220083332	/nfs/dbraw/zinc/08/33/32/220083332.db2.gz	ZSLMOYVTOZQGFI-MRXNPFEDSA-N	1	0	360.461	4.778	1	30		FJEFRO
CC(C)[NH2+]Cc1cccc(-c2ccc(NC(=O)c3cccc(C#N)c3)cc2)c1	ZINC000045324938	211815158	/nfs/dbraw/zinc/81/51/58/211815158.db2.gz	PILZEROQPMLCRF-UHFFFAOYSA-N	1	0	369.468	4.976	1	30		FJEFRO
C=CC[N@@H+](C)[C@H]1CCC[C@@H]1N(C(=O)CC)c1ccc(Cl)c(Cl)c1	ZINC000028240205	210163751	/nfs/dbraw/zinc/16/37/51/210163751.db2.gz	WMNHJFGQTFDAOJ-IRXDYDNUSA-N	1	0	355.309	4.775	1	30		FJEFRO
CC(=O)Nc1ccc(C#CCCC[NH+]2CCC(Cc3ccccc3)CC2)cc1	ZINC000013798602	203856250	/nfs/dbraw/zinc/85/62/50/203856250.db2.gz	SXHFOZMDNMIMRF-UHFFFAOYSA-N	1	0	374.528	4.731	1	30		FJEFRO
CC(C)[NH2+]Cc1cccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)c1	ZINC000045189622	205117991	/nfs/dbraw/zinc/11/79/91/205117991.db2.gz	BCRGWBOOQCJJEA-UHFFFAOYSA-N	1	0	369.468	4.976	1	30		FJEFRO
C[N@@H+]1CC[C@H](Cc2ccccc2)C[C@@H]1CCc1c[nH]c2ccc(C#N)cc12	ZINC000045387653	205122351	/nfs/dbraw/zinc/12/23/51/205122351.db2.gz	GTDYZBITFFAPGO-KNQAVFIVSA-N	1	0	357.501	4.925	1	30		FJEFRO
CCCCCCCCCCCOc1ccc(C(=O)NC2(C(N)=[NH2+])CC2)cc1	ZINC000071316134	221341959	/nfs/dbraw/zinc/34/19/59/221341959.db2.gz	SUJSMUAFPBYPRP-UHFFFAOYSA-N	1	0	373.541	4.795	1	30		FJEFRO
COc1ccc(C=NNc2cc(C)[nH+]c3ccc(C)cc23)c2ccccc12	ZINC000064564938	212041013	/nfs/dbraw/zinc/04/10/13/212041013.db2.gz	JBFOZIJFCQIWOD-OYKKKHCWSA-N	1	0	355.441	4.881	1	30		FJEFRO
CCCCCCC[NH2+][C@H]1CC=C(c2c[nH]c3ccc(C(N)=O)cc32)CC1	ZINC000036187755	205006657	/nfs/dbraw/zinc/00/66/57/205006657.db2.gz	KGWDYAXPDYLSAI-SFHVURJKSA-N	1	0	353.510	4.763	1	30		FJEFRO
CCCCCCCCCCCCCC[NH2+][C@@H](CC(=O)[O-])C[N+](C)(C)C	ZINC000043273725	205102305	/nfs/dbraw/zinc/10/23/05/205102305.db2.gz	QBGJILLRNQHJAJ-FQEVSTJZSA-O	1	0	357.603	4.827	1	30		FJEFRO
Cc1nc(C)c(-c2ccc3cc(CC[N@H+]4CCC[C@H]4C)ccc3n2)cc1C#N	ZINC000049046928	205168885	/nfs/dbraw/zinc/16/88/85/205168885.db2.gz	ABCLYDOXFRWKNB-MRXNPFEDSA-N	1	0	370.500	4.812	1	30		FJEFRO
CCCCCCCCCC[C@@H]1O[C@H](OC)C=C(C[NH+]2CCCCC2)C1=O	ZINC000103200083	222324684	/nfs/dbraw/zinc/32/46/84/222324684.db2.gz	GHOLLDHSBBXXLS-SFTDATJTSA-N	1	0	365.558	4.870	1	30		FJEFRO
CN1CCN(/[NH+]=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)CC1	ZINC000004871780	204171425	/nfs/dbraw/zinc/17/14/25/204171425.db2.gz	PWZLITFPKRHCIF-LKUDQCMESA-N	1	0	370.500	4.738	3	30		FJEFRO
C[NH+](C)CCC[C@@]1(c2ccc(F)cc2)OC(C)(C)c2cc(C#N)ccc21	ZINC000040430464	205069870	/nfs/dbraw/zinc/06/98/70/205069870.db2.gz	MYDTUCJNFHJOAN-QFIPXVFZSA-N	1	0	352.453	4.548	1	30		FJEFRO
CC1(C)CC(=O)C2=C(C1)Nc1[nH+]c3c(c(N)c1[C@@H]2c1ccccc1)CCCC3	ZINC000040394758	205068245	/nfs/dbraw/zinc/06/82/45/205068245.db2.gz	FAMHVKGFXMORCI-LJQANCHMSA-N	1	0	373.500	4.743	1	30		FJEFRO
CC[NH+](CC)CCCOc1ccccc1O/C(=C/c1ccccc1)C(C)=O	ZINC000001846800	210373308	/nfs/dbraw/zinc/37/33/08/210373308.db2.gz	CNQNTUCXCZSQDR-PTGBLXJZSA-N	1	0	367.489	4.806	1	30		FJEFRO
CCCCCCCCc1ccc(-c2noc([C@@H]3CCCN3C(N)=[NH2+])n2)cc1	ZINC000103275268	222330720	/nfs/dbraw/zinc/33/07/20/222330720.db2.gz	JUZGDDYZTNXXNG-SFHVURJKSA-N	1	0	369.513	4.670	1	30		FJEFRO
CC(=O)/C(=C\c1ccccc1)Oc1ccccc1OCCC[NH2+]C(C)(C)C	ZINC000027859418	207941205	/nfs/dbraw/zinc/94/12/05/207941205.db2.gz	NNNQBXJIPZUPCM-OQKWZONESA-N	1	0	367.489	4.853	1	30		FJEFRO
CCCCC[N+]1(CCC#Cc2cc(OC)c(OC)c(OC)c2)CCCCC1	ZINC000058520097	221120345	/nfs/dbraw/zinc/12/03/45/221120345.db2.gz	XBEQTCMAFQIDEF-UHFFFAOYSA-N	1	0	374.545	4.645	1	30		FJEFRO
C=CC[N@H+]1[C@@H]2CC[C@H]1C[C@@H](NC(c1ccc(F)cc1)c1ccc(F)cc1)C2	ZINC000101061014	222260273	/nfs/dbraw/zinc/26/02/73/222260273.db2.gz	YLOMMHJWKYDOFW-KOUNCHBCSA-N	1	0	368.471	4.825	1	30		FJEFRO
Cc1ccc(-c2ncc(OC[C@@H]3CC[NH2+]C3)cc2-c2ccc(C#N)cc2)cc1	ZINC000103299520	222333105	/nfs/dbraw/zinc/33/31/05/222333105.db2.gz	IQVDLEXWAPYWDT-LJQANCHMSA-N	1	0	369.468	4.584	1	30		FJEFRO
CCCCCCCC(=O)c1ncc(CCSCCC[N+](C)(C)C)o1	ZINC000073222632	717134429	/nfs/dbraw/zinc/13/44/29/717134429.db2.gz	RDQYMLBTSBDPBM-UHFFFAOYSA-N	1	0	355.568	4.590	1	30		FJEFRO
CCCCCCCCCC[C@H]1O[C@@H](OC)C=C(C[NH+]2CCCCC2)C1=O	ZINC000103200077	209248036	/nfs/dbraw/zinc/24/80/36/209248036.db2.gz	GHOLLDHSBBXXLS-NHCUHLMSSA-N	1	0	365.558	4.870	1	30		FJEFRO
CON=C1[C@@H]2CCC[C@H]1[C@@H](c1ccc(F)cc1)[NH2+][C@H]2c1ccc(F)cc1	ZINC000071316980	221341369	/nfs/dbraw/zinc/34/13/69/221341369.db2.gz	LFFNEGXHCQNEAH-JVSBHGNQSA-N	1	0	356.416	4.769	1	30		FJEFRO
CCC[N@H+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	ZINC000103245858	222328105	/nfs/dbraw/zinc/32/81/05/222328105.db2.gz	UKNINZMNBQHDAV-JOCHJYFZSA-N	1	0	352.453	4.593	1	30		FJEFRO
Cc1cc(NN=Cc2ccc3ccccc3c2)c2cc3c(cc2[nH+]1)OCO3	ZINC000043010640	208301440	/nfs/dbraw/zinc/30/14/40/208301440.db2.gz	MRWQCJWBQNYXBX-FSJBWODESA-N	1	0	355.397	4.871	1	30		FJEFRO
CCCCCCCC[NH+]1CCC2(CC1)O[C@@H](OC)Cc1sccc12	ZINC000049881593	221028962	/nfs/dbraw/zinc/02/89/62/221028962.db2.gz	CNIQMQWFUWXKBB-LJQANCHMSA-N	1	0	351.556	4.945	1	30		FJEFRO
CC1C[C@H]2C(=NO)[C@@H](C1)[C@H](c1cccc(F)c1)[NH2+][C@H]2c1cccc(F)c1	ZINC000058631294	221121743	/nfs/dbraw/zinc/12/17/43/221121743.db2.gz	FNQVPOMYQDDAEE-OXEMHPNWSA-N	1	0	356.416	4.843	1	30		FJEFRO
C(=[NH+]/N(c1ccccc1)c1ccccc1)\c1ccc(N2CCOCC2)s1	ZINC000005163056	518377248	/nfs/dbraw/zinc/37/72/48/518377248.db2.gz	LKKAEMXPPQJMQQ-OQKWZONESA-N	1	0	363.486	4.757	3	30		FJEFRO
CC(C)[NH2+]Cc1ccc(-c2cccc(NC(=O)c3ccc(C#N)cc3)c2)cc1	ZINC000045321744	208329425	/nfs/dbraw/zinc/32/94/25/208329425.db2.gz	VXCNCSNWOWXMKN-UHFFFAOYSA-N	1	0	369.468	4.976	1	30		FJEFRO
CC1(C)CC(=O)C2=C(C1)Nc1[nH+]c3c(c(N)c1[C@H]2c1ccccc1)CCCC3	ZINC000040394757	220903797	/nfs/dbraw/zinc/90/37/97/220903797.db2.gz	FAMHVKGFXMORCI-IBGZPJMESA-N	1	0	373.500	4.743	1	30		FJEFRO
CC1C[C@H]2C(=NO)[C@@H](C1)[C@@H](c1cccc(F)c1)[NH2+][C@@H]2c1cccc(F)c1	ZINC000049035448	221018309	/nfs/dbraw/zinc/01/83/09/221018309.db2.gz	FNQVPOMYQDDAEE-HCLOSCIASA-N	1	0	356.416	4.843	1	30		FJEFRO
CON=C1[C@@H]2CCC[C@H]1[C@@H](c1cccc(F)c1)[NH2+][C@H]2c1cccc(F)c1	ZINC000071317046	221341010	/nfs/dbraw/zinc/34/10/10/221341010.db2.gz	YPZSGQLNYLDPDG-JVSBHGNQSA-N	1	0	356.416	4.769	1	30		FJEFRO
CCCCCCCCCC[C@H]1O[C@H](OC)C=C(C[NH+]2CCCCC2)C1=O	ZINC000103200081	222324390	/nfs/dbraw/zinc/32/43/90/222324390.db2.gz	GHOLLDHSBBXXLS-RTWAWAEBSA-N	1	0	365.558	4.870	1	30		FJEFRO
CC(C)CCn1ccc(-c2ccc(Nc3cc[nH+]cc3)cc2)c(C#N)c1=O	ZINC000101507423	222276816	/nfs/dbraw/zinc/27/68/16/222276816.db2.gz	RWUUQGNDLSOOHD-UHFFFAOYSA-N	1	0	358.445	4.572	1	30		FJEFRO
CCC[N@H+](C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21	ZINC000103245855	209248962	/nfs/dbraw/zinc/24/89/62/209248962.db2.gz	UKNINZMNBQHDAV-QFIPXVFZSA-N	1	0	352.453	4.593	1	30		FJEFRO
CN(C)[C@@H]1CC[N@H+](CCc2ccc3cc(-c4ccc(C#N)cc4)ccc3c2)C1	ZINC000028901288	220588021	/nfs/dbraw/zinc/58/80/21/220588021.db2.gz	OSFQTGQOBLQGDK-RUZDIDTESA-N	1	0	369.512	4.557	1	30		FJEFRO
C[N@H+]1[C@@H]2CC[C@H]1CC(=NO[C@H](c1cscn1)c1ccc(Cl)cc1)C2	ZINC000049035674	221017705	/nfs/dbraw/zinc/01/77/05/221017705.db2.gz	JXNKYTWWZIJDKE-JZXOWHBKSA-N	1	0	361.898	4.515	1	30		FJEFRO
CCCCCC[C@@H]1O[C@@H](OC)C=C(C[NH+](CCCC)CCCC)C1=O	ZINC000103191425	209248080	/nfs/dbraw/zinc/24/80/80/209248080.db2.gz	ZMAIBIRAPIBSCN-VQTJNVASSA-N	1	0	353.547	4.726	1	30		FJEFRO
C[N@@H+]1CC[C@H](N(Cc2ccccc2Cl)c2ccc(C#N)c(Cl)c2)C1	ZINC000043019667	208301452	/nfs/dbraw/zinc/30/14/52/208301452.db2.gz	KSWQEVARQFALSR-KRWDZBQOSA-N	1	0	360.288	4.576	1	30		FJEFRO
CC[C@@H]1/C(=N/OC(=O)OC)C[C@@H](c2ccccc2)[N@@H+](C)[C@@H]1c1ccccc1	ZINC000096906546	222138229	/nfs/dbraw/zinc/13/82/29/222138229.db2.gz	FFQSWSIEINCATO-MUZZXBDVSA-N	1	0	366.461	4.970	1	30		FJEFRO
C[NH2+]CCCCCC/C=C/C(=O)CCc1ccc(O)c(OC2CCCC2)c1	ZINC000085630122	291084404	/nfs/dbraw/zinc/08/44/04/291084404.db2.gz	FBNHXAROFBKTAC-UXBLZVDNSA-N	1	0	373.537	4.941	1	30	biogenic,in-vitro	FJEFRO
CCCCCC[C@@H]1O[C@H](OC)C=C(C[NH+](CCCC)CCCC)C1=O	ZINC000103191429	209248542	/nfs/dbraw/zinc/24/85/42/209248542.db2.gz	ZMAIBIRAPIBSCN-PMACEKPBSA-N	1	0	353.547	4.726	1	30		FJEFRO
CCCCCCCCCC[C@@H]1O[C@@H](OC)C=C(C[NH+]2CCCCC2)C1=O	ZINC000103200079	209247934	/nfs/dbraw/zinc/24/79/34/209247934.db2.gz	GHOLLDHSBBXXLS-LEWJYISDSA-N	1	0	365.558	4.870	1	30		FJEFRO
C[N+]1(C)C/C(=C\C=C\c2ccccc2)C(=O)/C(=C/C=C/c2ccccc2)C1	ZINC000005722830	717100878	/nfs/dbraw/zinc/10/08/78/717100878.db2.gz	BWGCJHMLEDGPST-WPRYJJBDSA-N	1	0	356.489	4.925	1	30		FJEFRO