smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CC1(NC(=O)CN2CC[NH+](CC(=O)N3CCCCCC3)CC2)CCCC1	ZINC000023249348	526433775	/nfs/dbraw/zinc/43/37/75/526433775.db2.gz	UKUVNUNPWJVSLO-UHFFFAOYSA-N	1	2	375.517	0.959	50	30		GCEALO
COc1ccc(C[NH+]2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)cc1OC	ZINC000022195241	570801002	/nfs/dbraw/zinc/80/10/02/570801002.db2.gz	XAFKDXDNPASORB-UHFFFAOYSA-N	1	2	399.451	0.295	50	30		GCEALO
COc1ccc([C@@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)[NH+]2CCOCC2)cc1	ZINC000012885197	570284791	/nfs/dbraw/zinc/28/47/91/570284791.db2.gz	JSOHBJJCZHDNNW-QGZVFWFLSA-N	1	2	399.451	0.450	50	30		GCEALO
COc1cc(C)c(S(=O)(=O)NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-])c(C)c1C	ZINC000002522598	570289576	/nfs/dbraw/zinc/28/95/76/570289576.db2.gz	FUSAEZSSVDNYPO-LBPRGKRZSA-N	1	2	386.474	0.406	50	30		GCEALO
C[C@H](C(=O)NC1(C#N)CCCCC1)[NH+]1CCC(N2CCS(=O)(=O)CC2)CC1	ZINC000095466751	526021230	/nfs/dbraw/zinc/02/12/30/526021230.db2.gz	PQUBQSMSLMYQMA-MRXNPFEDSA-N	1	2	396.557	0.912	50	30		GCEALO
C=CCNS(=O)(=O)c1ccc(C(=O)NCC(C)(C)[NH+]2CCOCC2)cc1	ZINC000023653495	570300711	/nfs/dbraw/zinc/30/07/11/570300711.db2.gz	MRFXAELKYTXVDZ-UHFFFAOYSA-N	1	2	381.498	0.992	50	30		GCEALO
C=CCn1cc(CN2CCN(Cc3[nH]cc[nH+]3)[C@@H]3CS(=O)(=O)C[C@@H]32)cn1	ZINC000072433914	570971682	/nfs/dbraw/zinc/97/16/82/570971682.db2.gz	RBJCHERAORDLMC-JKSUJKDBSA-N	1	2	376.486	0.276	50	30		GCEALO
CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)N1CCN(c2cccc(C#N)c2)C(=O)C1	ZINC000082107909	534563846	/nfs/dbraw/zinc/56/38/46/534563846.db2.gz	NIGLUILGONINBR-KRWDZBQOSA-N	1	2	380.408	0.204	50	30		GCEALO
CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)N1CCN(c2cccc(C#N)c2)C(=O)C1	ZINC000082107909	534563850	/nfs/dbraw/zinc/56/38/50/534563850.db2.gz	NIGLUILGONINBR-KRWDZBQOSA-N	1	2	380.408	0.204	50	30		GCEALO
C[C@H](O)Cn1c(N[NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004370873	570626514	/nfs/dbraw/zinc/62/65/14/570626514.db2.gz	HPTPTXNARYRHFO-LOMXTUQMSA-N	1	2	385.428	0.316	50	30		GCEALO
C=CCNC(=O)[C@@H](C)Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1	ZINC000036007335	518916580	/nfs/dbraw/zinc/91/65/80/518916580.db2.gz	JAIOSHYNPQGGMX-CYBMUJFWSA-N	1	2	384.527	0.801	50	30		GCEALO
C=CC[NH+]1CCN(C(=O)c2cccc(S(=O)(=O)NCc3cc[nH]n3)c2)CC1	ZINC000097784957	526456263	/nfs/dbraw/zinc/45/62/63/526456263.db2.gz	URFURSSCWRUNSI-UHFFFAOYSA-N	1	2	389.481	0.832	50	30		GCEALO
C[C@H](O[NH+]=C(N)[C@H]1CCO[C@@H]1C(C)(C)C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	ZINC000170613184	570870621	/nfs/dbraw/zinc/87/06/21/570870621.db2.gz	ITABKWKRLZBZRS-XUXIUFHCSA-N	1	2	389.518	0.760	50	30		GCEALO
C=CCC(O)(CC=C)CNC(=O)[C@@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1	ZINC000020325128	209175841	/nfs/dbraw/zinc/17/58/41/209175841.db2.gz	UUSZQJBXODSNSA-QGZVFWFLSA-N	1	2	379.501	0.557	50	30		GCEALO
Cn1c(NC[C@@H](c2cccs2)[NH+]2CCOCC2)c(C#N)c(=O)n(C)c1=O	ZINC000040024848	205046746	/nfs/dbraw/zinc/04/67/46/205046746.db2.gz	SORRIESTAWDSSL-ZDUSSCGKSA-N	1	2	375.454	0.503	50	30		GCEALO
N#Cc1cccnc1N1CCC(NC(=O)Cn2nnnc2C[NH+]2CCCC2)CC1	ZINC000095506824	136180504	/nfs/dbraw/zinc/18/05/04/136180504.db2.gz	KDYHEGUATUKKFW-UHFFFAOYSA-N	1	2	395.471	0.321	50	30		GCEALO
C=C(C)CNC(=S)NCCS(=O)(=O)N1CCN(c2cccc[nH+]2)CC1	ZINC000036847257	518609476	/nfs/dbraw/zinc/60/94/76/518609476.db2.gz	FILSCPGDVZTZAZ-UHFFFAOYSA-N	1	2	383.543	0.574	50	30		GCEALO
COCC(=O)N1CCc2[nH]c[nH+]c2C12CCN(C(=O)c1ccc(C#N)nc1)CC2	ZINC000095501124	211252680	/nfs/dbraw/zinc/25/26/80/211252680.db2.gz	XQEZAMOFQMUGMT-UHFFFAOYSA-N	1	2	394.435	0.839	50	30		GCEALO
C[C@@H](O)Cn1c(N[NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004370875	570626577	/nfs/dbraw/zinc/62/65/77/570626577.db2.gz	HPTPTXNARYRHFO-YXZFXQPTSA-N	1	2	385.428	0.316	50	30		GCEALO
COc1ccccc1[C@H](Nc1c(C#N)c(=O)n(C)c(=O)n1C)c1[nH+]ccn1C	ZINC000012629243	221215554	/nfs/dbraw/zinc/21/55/54/221215554.db2.gz	DLDSQEKPGNOLDJ-HNNXBMFYSA-N	1	2	380.408	0.899	50	30		GCEALO
[NH2+]=C(Nc1nc2c(c(=O)[nH]1)CCCC2)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000032124407	570494201	/nfs/dbraw/zinc/49/42/01/570494201.db2.gz	YVUJAGJKXPYIHZ-OLZOCXBDSA-N	1	2	380.452	0.876	50	30	biogenic	GCEALO
COc1cccc([C@@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)c2[nH+]ccn2C)c1	ZINC000022195503	570801130	/nfs/dbraw/zinc/80/11/30/570801130.db2.gz	CCSDTZJNFZCHJY-OAHLLOKOSA-N	1	2	380.408	0.899	50	30		GCEALO
C=CCNC(=O)[C@H](C)Sc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cn1	ZINC000036007334	518924530	/nfs/dbraw/zinc/92/45/30/518924530.db2.gz	JAIOSHYNPQGGMX-ZDUSSCGKSA-N	1	2	384.527	0.801	50	30		GCEALO
C[C@@H](C(=O)NC1(C#N)CCCCC1)[NH+]1CCC(N2CCS(=O)(=O)CC2)CC1	ZINC000095466750	524160295	/nfs/dbraw/zinc/16/02/95/524160295.db2.gz	PQUBQSMSLMYQMA-INIZCTEOSA-N	1	2	396.557	0.912	50	30		GCEALO
C#CC[NH+]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)CC1	ZINC000521241679	570443292	/nfs/dbraw/zinc/44/32/92/570443292.db2.gz	TZDSBLHOACPBON-KRWDZBQOSA-N	1	2	375.494	0.865	50	30		GCEALO
C[C@H](O[NH+]=C(N)[C@H]1CCO[C@@H]1C(C)(C)C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	ZINC000170613182	570870461	/nfs/dbraw/zinc/87/04/61/570870461.db2.gz	ITABKWKRLZBZRS-CRWXNKLISA-N	1	2	389.518	0.760	50	30		GCEALO
CC[C@@]1(C(=O)OC)[NH2+][C@H](c2cc(C#CCO)cs2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21	ZINC000065526520	523703716	/nfs/dbraw/zinc/70/37/16/523703716.db2.gz	IUVBBNBBIFKUSS-UHQDVWGKSA-N	1	2	376.434	0.289	50	30		GCEALO
C[C@H]1CCCCN1C(=O)C[NH+]1CCN(CC(=O)NC2(C#N)CCCC2)CC1	ZINC000032770122	570803888	/nfs/dbraw/zinc/80/38/88/570803888.db2.gz	NEXIECAQLMYURR-KRWDZBQOSA-N	1	2	375.517	0.958	50	30		GCEALO
CC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)NC1CCN(c2ncccc2C#N)CC1	ZINC000252497589	1199152913	/nfs/dbraw/zinc/15/29/13/1199152913.db2.gz	QKNUNHHMDMRPRT-KRWDZBQOSA-N	1	2	381.440	0.509	50	30		GCEALO
CC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)NC1CCN(c2ncccc2C#N)CC1	ZINC000252497589	1199152918	/nfs/dbraw/zinc/15/29/18/1199152918.db2.gz	QKNUNHHMDMRPRT-KRWDZBQOSA-N	1	2	381.440	0.509	50	30		GCEALO
CC(C)S(=O)(=O)c1ccc(CC(=O)NCC#CC[NH+]2CCOCC2)cc1	ZINC000077100533	519787233	/nfs/dbraw/zinc/78/72/33/519787233.db2.gz	YFKAIBLPUBAJDY-UHFFFAOYSA-N	1	2	378.494	0.863	50	30		GCEALO
C=CCC(O)(CC=C)CNC(=O)[C@H]1CCC(=O)N(CC[NH+]2CCOCC2)C1	ZINC000020325134	206251200	/nfs/dbraw/zinc/25/12/00/206251200.db2.gz	UUSZQJBXODSNSA-KRWDZBQOSA-N	1	2	379.501	0.557	50	30		GCEALO
Cn1ncc2c1nc[nH+]c2N1CCN(C(=O)COc2ccccc2C#N)CC1	ZINC000022912779	570567233	/nfs/dbraw/zinc/56/72/33/570567233.db2.gz	JLXNRWXPVIMGPO-UHFFFAOYSA-N	1	2	377.408	0.963	50	30		GCEALO
C[C@@H]1CCCCN1C(=O)C[NH+]1CCN(CC(=O)NC2(C#N)CCCC2)CC1	ZINC000032770120	570803880	/nfs/dbraw/zinc/80/38/80/570803880.db2.gz	NEXIECAQLMYURR-QGZVFWFLSA-N	1	2	375.517	0.958	50	30		GCEALO
C[C@@H](O[NH+]=C(N)[C@H]1CCO[C@@H]1C(C)(C)C)C(=O)N(C)[C@@H]1CCS(=O)(=O)C1	ZINC000170613183	570870468	/nfs/dbraw/zinc/87/04/68/570870468.db2.gz	ITABKWKRLZBZRS-MQYQWHSLSA-N	1	2	389.518	0.760	50	30		GCEALO
Cc1[nH+]c[nH]c1[C@H]1NC(=O)NC(C)=C1C(=O)N1CCCn2nc(C#N)cc2C1	ZINC000067694618	1197492446	/nfs/dbraw/zinc/49/24/46/1197492446.db2.gz	CADAHKHKHWJQFK-INIZCTEOSA-N	1	2	380.412	0.847	50	30		GCEALO
N#Cc1c(CN2C(=O)C(=O)N(CCC[NH+]3CCOCC3)C2=O)cn2ccccc12	ZINC000089878877	208110900	/nfs/dbraw/zinc/11/09/00/208110900.db2.gz	HFZDHSUFRCNFBJ-UHFFFAOYSA-N	1	2	395.419	0.824	50	30		GCEALO
C=CCn1c(=O)c2c(nc3n(CC[NH+]4CCOCC4)c(C)c(C)n32)n(C)c1=O	ZINC000019201037	221399583	/nfs/dbraw/zinc/39/95/83/221399583.db2.gz	BOGSYBLESZLKLK-UHFFFAOYSA-N	1	2	386.456	0.284	50	30		GCEALO
CN(Cc1nccn1C)C(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C#N)cc2)C[N@@H+]1C	ZINC000067920470	222166509	/nfs/dbraw/zinc/16/65/09/222166509.db2.gz	BOUDILCLHAEMRZ-IRXDYDNUSA-N	1	2	380.452	0.753	50	30		GCEALO
CN(Cc1nccn1C)C(=O)[C@@H]1C[C@H](NC(=O)c2ccc(C#N)cc2)C[N@H+]1C	ZINC000067920470	222166513	/nfs/dbraw/zinc/16/65/13/222166513.db2.gz	BOUDILCLHAEMRZ-IRXDYDNUSA-N	1	2	380.452	0.753	50	30		GCEALO
C#CCNS(=O)(=O)c1cccc(C(=O)N2CC[NH+](CCOC(C)C)CC2)c1	ZINC000072307184	518290407	/nfs/dbraw/zinc/29/04/07/518290407.db2.gz	BCPLYGBZBLMOPH-UHFFFAOYSA-N	1	2	393.509	0.781	50	30		GCEALO
C#CC[NH+]1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)CC1	ZINC000521241680	570443178	/nfs/dbraw/zinc/44/31/78/570443178.db2.gz	TZDSBLHOACPBON-QGZVFWFLSA-N	1	2	375.494	0.865	50	30		GCEALO
N#CCn1c(CN2CC[NH+](CC(=O)N3CCCC3)CC2)nc2ccccc2c1=O	ZINC000022316785	526487233	/nfs/dbraw/zinc/48/72/33/526487233.db2.gz	RYJDMFHBWUBEJD-UHFFFAOYSA-N	1	2	394.479	0.660	50	30		GCEALO
C=CCNC(=O)NC(=O)C[NH+]1CCN(c2ccc(C(=O)OCC)cn2)CC1	ZINC000026135926	206254284	/nfs/dbraw/zinc/25/42/84/206254284.db2.gz	YOHQDPMLLCGJFG-UHFFFAOYSA-N	1	2	375.429	0.392	50	30		GCEALO
COc1ccc([C@H](CNc2c(C#N)c(=O)n(C)c(=O)n2C)[NH+]2CCOCC2)cc1	ZINC000012885203	221241576	/nfs/dbraw/zinc/24/15/76/221241576.db2.gz	JSOHBJJCZHDNNW-KRWDZBQOSA-N	1	2	399.451	0.450	50	30		GCEALO
COc1ccc2nc(NC3=NCN(CC[NH+]4CCOCC4)CN3)nc(C)c2c1	ZINC000019324866	525672159	/nfs/dbraw/zinc/67/21/59/525672159.db2.gz	RUYSMNKQWGUNCN-UHFFFAOYSA-N	1	2	385.472	0.676	50	30		GCEALO
COc1cccc([C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)c2[nH+]ccn2C)c1	ZINC000022195506	570801160	/nfs/dbraw/zinc/80/11/60/570801160.db2.gz	CCSDTZJNFZCHJY-HNNXBMFYSA-N	1	2	380.408	0.899	50	30		GCEALO
C[C@@H](O[NH+]=C(N)[C@H]1CCO[C@@H]1C(C)(C)C)C(=O)N(C)[C@H]1CCS(=O)(=O)C1	ZINC000170613185	570870584	/nfs/dbraw/zinc/87/05/84/570870584.db2.gz	ITABKWKRLZBZRS-RFGFWPKPSA-N	1	2	389.518	0.760	50	30		GCEALO
C[NH+]1CCN(S(=O)(=O)N2CCN(C(=O)Nc3ccc(C#N)cc3)CC2)CC1	ZINC000032912703	570918055	/nfs/dbraw/zinc/91/80/55/570918055.db2.gz	SAUACYFPDNCJIB-UHFFFAOYSA-N	1	2	392.485	0.200	50	30		GCEALO