smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(CCCCCCC(=O)NCCC[NH2+]CCCC[NH2+]CCC(c1ccccc1)c1ccccc1)N[O-]	ZINC000013674158	561723900	/nfs/dbraw/zinc/72/39/00/561723900.db2.gz	VNCLVAFRMCWEMG-UHFFFAOYSA-N	1	3	510.723	4.520	1	30		KJEFHO
S=C(NCCN1CCCCC1)N/N=C/c1c2ccccc2c(/C=N/NC(=S)NCC[NH+]2CCCCC2)c2ccccc12	ZINC000027559197	561870245	/nfs/dbraw/zinc/87/02/45/561870245.db2.gz	RCFGWHZKCVJBDF-VJTPSNAYSA-N	1	3	602.878	4.561	1	30		KJEFHO
CCC[NH+]=C(NCC1CC1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5	ZINC000027629476	561873529	/nfs/dbraw/zinc/87/35/29/561873529.db2.gz	VUUJBRRBZNBKAX-ZLFJBEIYSA-N	1	3	567.734	4.750	1	30		KJEFHO
[NH2+]=C(NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)NCc1ccc(Cl)cc1	ZINC000027631230	561873815	/nfs/dbraw/zinc/87/38/15/561873815.db2.gz	QVNQMMJZMWHYPE-VHZJUZHNSA-N	1	3	624.185	4.873	1	30		KJEFHO
CCCNC(Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5)=[NH+]CCC	ZINC000027631961	561873979	/nfs/dbraw/zinc/87/39/79/561873979.db2.gz	FRZMZWOZKHSEPL-YIAOTGBYSA-N	1	3	555.723	4.750	1	30		KJEFHO
C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(NC(=NCCNC3CCN(c4cccc(Cl)c4)CC3)NC#N)c2)C1C(=O)OC	ZINC000028463227	561925799	/nfs/dbraw/zinc/92/57/99/561925799.db2.gz	APSGCDZTYOYSFZ-SLPYKNDMSA-N	1	3	620.154	4.858	1	30	in-vivo	KJEFHO
C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(NC(=NCCNC3CCN(c4ccccc4SC)CC3)NC#N)c2)C1C(=O)OC	ZINC000028464010	561925912	/nfs/dbraw/zinc/92/59/12/561925912.db2.gz	PQPJSQJJRAHIJH-RFRSNRLQSA-N	1	3	631.803	4.927	1	30	in-vivo	KJEFHO
CN(C)c1ccc(CN(CCC[NH2+]CCCC[NH2+]Cc2ccc(C(C)(C)C)cc2)C(=O)CCCCC(=O)N[O-])cc1	ZINC000029052467	561994629	/nfs/dbraw/zinc/99/46/29/561994629.db2.gz	WIRFYJHGSPRVGR-UHFFFAOYSA-N	1	3	567.819	4.994	1	30		KJEFHO
O=C(CCCCCCCC(=O)NCCC[NH2+]CCCC[NH2+]CCC(c1ccccc1)c1ccccc1)N[O-]	ZINC000029054832	561994825	/nfs/dbraw/zinc/99/48/25/561994825.db2.gz	FPNRGCUNEWFFPT-UHFFFAOYSA-N	1	3	524.750	4.910	1	30		KJEFHO
CCCCCNC(=[NH2+])Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5	ZINC000038156983	562068490	/nfs/dbraw/zinc/06/84/90/562068490.db2.gz	UXSKTIAVCBRHBH-RVLOQZQWSA-N	1	3	540.708	4.663	1	30		KJEFHO
COc1ccc2c(c1OCCCOc1c(OC)ccc3c1[C@@]14CC[N@@H+](C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000082178305	562741722	/nfs/dbraw/zinc/74/17/22/562741722.db2.gz	VZOOFAGTGBXPCQ-LWKYKDGWSA-N	1	3	698.857	4.786	1	30		KJEFHO
COc1ccc2c(c1OCCCOc1c(OC)ccc3c1[C@@]14CC[N@H+](C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000082178305	562741721	/nfs/dbraw/zinc/74/17/21/562741721.db2.gz	VZOOFAGTGBXPCQ-LWKYKDGWSA-N	1	3	698.857	4.786	1	30		KJEFHO
CNCc1cc(O)cc2c1C[C@H]1CCC[C@H](C1)[C@@]13CC[C@@H]([C@@](C)(C4CCCC4)O1)[C@@]([NH3+])(CCO)[C@H]3C#CC2	ZINC000085543102	291866073	/nfs/dbraw/zinc/86/60/73/291866073.db2.gz	OBAUOMVEWOISGG-VPDCYKEWSA-N	1	3	520.758	4.844	1	30	biogenic,in-vitro	KJEFHO
CNC(=N)Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc2c1OC#CC[C@H]1C[C@](C[NH2+]C)(C[C@H]1CCOC)O2	ZINC000085597015	291866076	/nfs/dbraw/zinc/86/60/76/291866076.db2.gz	PIDVPBXNIKDWBU-OLYIGHHDSA-N	1	3	618.775	4.801	1	30	biogenic,in-vitro	KJEFHO
CNCOc1c2cc3c4c1OC[C@@H](CCNC(=[NH2+])NCC(C)C)[C@@H]4CCC[C@@H]3C[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626499	565160140	/nfs/dbraw/zinc/16/01/40/565160140.db2.gz	JFHFNPXLDOHNPM-BHLCQCNYSA-N	1	3	660.856	4.517	1	30	biogenic,in-vitro	KJEFHO
COc1c(O)ccc2c1C#CCc1cc(c3c(c1OCNC1CCCCC1)OC[C@H](CCNC(=[NH2+])NCC(C)C)C3)CC[C@@H](O)CC(=O)CC2	ZINC000085626512	519096154	/nfs/dbraw/zinc/09/61/54/519096154.db2.gz	ZWJDAVZPHCKRQZ-ZORMNXRFSA-N	1	3	688.910	4.954	1	30	biogenic,in-vitro	KJEFHO
COc1c(O)ccc2c1C#CCc1cc(c3c(c1OCNC1CCCC1)OC[C@H](CCNC(=[NH2+])NCC(C)C)C3)CC[C@@H](O)CC(=O)CC2	ZINC000085626514	291868241	/nfs/dbraw/zinc/86/82/41/291868241.db2.gz	IWNGAJBDUKTYMX-HVIPQOSHSA-N	1	3	674.883	4.564	1	30	biogenic,in-vitro	KJEFHO
CC[C@H]1C#C[C@H]2C=C[C@H](c3ccc(O)c(OCC[C@H](Cc4ccc[nH]4)c4ccnc(N)c4)c3)C[C@@H](O)[C@H]2[C@@H](O)CC[C@H]([NH2+]C[C@H](C)O)C1	ZINC000085631872	565165320	/nfs/dbraw/zinc/16/53/20/565165320.db2.gz	CPARMYHGOJTYRC-LMCXBAQJSA-N	1	3	655.860	4.829	1	30	biogenic,in-vitro	KJEFHO
COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)NCc2ccccc2)cc1	ZINC000095539623	562755213	/nfs/dbraw/zinc/75/52/13/562755213.db2.gz	DDROZLZWYHYOQR-UWXQCODUSA-N	1	3	775.930	4.631	1	30		KJEFHO
COc1ccc2c(c1OC(=O)CCCC(=O)Oc1c(OC)ccc3c1[C@@]14CC[N@@H+](C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000095550199	562759978	/nfs/dbraw/zinc/75/99/78/562759978.db2.gz	SKJCUEHEDDWLAY-XVGIKKCMSA-N	1	3	754.877	4.620	1	30		KJEFHO
COc1ccc2c(c1OC(=O)CCCC(=O)Oc1c(OC)ccc3c1[C@@]14CC[N@H+](C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3	ZINC000095550199	562759977	/nfs/dbraw/zinc/75/99/77/562759977.db2.gz	SKJCUEHEDDWLAY-XVGIKKCMSA-N	1	3	754.877	4.620	1	30		KJEFHO
CC(C)=CCC12OCC3C(C[NH+]4CCCCC4)C(C=C4C(=O)c5c(O)cc6c(c5OC431)C=CC(C)(C)O6)C2=O	ZINC000095588731	562774743	/nfs/dbraw/zinc/77/47/43/562774743.db2.gz	KKWLNGWRTMSKDF-JTFRKZAXSA-N	1	3	531.649	4.873	1	30		KJEFHO
CCCCC(CC)COC(=O)/C=C\c1cc(OC)c(O)c2c1CC1C3C=C(OC)C(=O)CC23CC[N@H+]1C	ZINC000095591854	562775764	/nfs/dbraw/zinc/77/57/64/562775764.db2.gz	UEPURLTVLUBLNB-CLSSMBRJSA-N	1	3	511.659	4.791	1	30		KJEFHO
CCCCC(CC)COC(=O)/C=C\c1cc(OC)c(O)c2c1CC1C3C=C(OC)C(=O)CC23CC[N@@H+]1C	ZINC000095591854	562775763	/nfs/dbraw/zinc/77/57/63/562775763.db2.gz	UEPURLTVLUBLNB-CLSSMBRJSA-N	1	3	511.659	4.791	1	30		KJEFHO
NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)NC[C@@H]5CCC[NH2+]C5)c4)c3)nn2CCCN2CCSCC2)C1	ZINC000095596310	562776922	/nfs/dbraw/zinc/77/69/22/562776922.db2.gz	VZLHTLDQRIGSNE-RUZDIDTESA-N	1	3	694.733	4.862	1	30		KJEFHO
NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)NC[C@H]5CCC[NH2+]C5)c4)c3)nn2CCCN2CCSCC2)C1	ZINC000095596311	562776932	/nfs/dbraw/zinc/77/69/32/562776932.db2.gz	VZLHTLDQRIGSNE-VWLOTQADSA-N	1	3	694.733	4.862	1	30		KJEFHO
NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(Cl)c(C(=O)NC[C@@H]5CCC[NH2+]5)c4)c3)nn2CCCN2CCSCC2)C1	ZINC000095598003	562777321	/nfs/dbraw/zinc/77/73/21/562777321.db2.gz	SFODVCALLDJFNP-SANMLTNESA-N	1	3	680.706	4.614	1	30		KJEFHO
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(C(=O)[C@H](CCCCNC(N)=[NH2+])[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1	ZINC000095606991	562782565	/nfs/dbraw/zinc/78/25/65/562782565.db2.gz	SGZFXXCCCMIAJP-PMERELPUSA-N	1	3	804.866	4.728	1	30		KJEFHO
Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)[N-]C4(C(=O)N5CCN(C(=O)[C@H](CCC[NH3+])[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1	ZINC000095612749	562785804	/nfs/dbraw/zinc/78/58/04/562785804.db2.gz	YNRYMESMEWCAES-LJAQVGFWSA-N	1	3	748.798	4.813	1	30		KJEFHO
CC(C)(N)C#Cc1ccc(-c2ccnc(Nc3ccc(C(=O)N4CCC([NH+]5CCCC5)CC4)cc3)n2)s1	ZINC000096310708	562796493	/nfs/dbraw/zinc/79/64/93/562796493.db2.gz	WHJZGZLLYCQKOO-UHFFFAOYSA-N	1	3	514.699	4.738	1	30		KJEFHO
N#Cc1cc(C#N)c(NC2CC[NH+](Cc3ccccc3)CC2)nc1NC1CCN(Cc2ccccc2)CC1	ZINC000096913148	562800211	/nfs/dbraw/zinc/80/02/11/562800211.db2.gz	OXQRMHHRDWXOPE-UHFFFAOYSA-N	1	3	505.670	4.978	1	30		KJEFHO
C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(NC(=NCCNC3CCN(c4ccccc4SC)CC3)NC#N)c2)C1C(=O)OC	ZINC000100058461	562806494	/nfs/dbraw/zinc/80/64/94/562806494.db2.gz	PQPJSQJJRAHIJH-UTDZTPKCSA-N	1	3	631.803	4.927	1	30	in-vivo	KJEFHO
C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(NC(=NCCNC3CCN(c4cccc(Cl)c4)CC3)NC#N)c2)C1C(=O)OC	ZINC000100058490	562806532	/nfs/dbraw/zinc/80/65/32/562806532.db2.gz	APSGCDZTYOYSFZ-IQKFOVTFSA-N	1	3	620.154	4.858	1	30	in-vivo	KJEFHO
C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(NC(=NCCNC3CCN(c4ccccc4C)CC3)NC#N)c2)C1C(=O)OC	ZINC000100058565	562806528	/nfs/dbraw/zinc/80/65/28/562806528.db2.gz	QGWPVUFSBVSZIQ-RFRSNRLQSA-N	1	3	599.736	4.513	1	30	in-vivo	KJEFHO
C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(NC(=NCCNC3CCN(c4ccccc4C)CC3)NC#N)c2)C1C(=O)OC	ZINC000100058568	562806508	/nfs/dbraw/zinc/80/65/08/562806508.db2.gz	QGWPVUFSBVSZIQ-UTDZTPKCSA-N	1	3	599.736	4.513	1	30	in-vivo	KJEFHO
CNCc1cc(O)cc2c1[C@H]1C=C[C@H]2C#C[C@H]2[C@@]3([NH3+])[C@H](CO)CC[C@H]4C[C@@]2(OC(C)(C)[C@H]43)[C@@H]2CCC[C@H]1C2	ZINC000103574070	560051986	/nfs/dbraw/zinc/05/19/86/560051986.db2.gz	QATRQHGPJPOGFM-DPUHYDCZSA-N	1	3	516.726	4.572	1	30	biogenic,in-vitro	KJEFHO
CC[NH+](CC)CCNC(=O)C(C)(C)/N=C/[C@@H](C=N)c1ccn2c(c1)ncc2-c1cccc(NC(=O)NCC(F)(F)F)c1	ZINC000169704617	562869064	/nfs/dbraw/zinc/86/90/64/562869064.db2.gz	TXTUOAIWPPOHGN-SLFDZJBGSA-N	1	3	586.663	4.726	1	30		KJEFHO
CC[NH+](CC)CCNC(=O)C(C)(C)/N=C/[C@H](C=N)c1ccn2c(c1)ncc2-c1cccc(NC(=O)NCC(F)(F)F)c1	ZINC000169704618	562869061	/nfs/dbraw/zinc/86/90/61/562869061.db2.gz	TXTUOAIWPPOHGN-BMUJGTCYSA-N	1	3	586.663	4.726	1	30		KJEFHO
CCCCCCCCCCCC(=O)N(CCCNC(=O)[C@H](N)Cc1ccccc1)CCCNC(=O)[C@H]([NH3+])Cc1ccccc1	ZINC000299839920	562888355	/nfs/dbraw/zinc/88/83/55/562888355.db2.gz	TZJHMPIYNHJORW-CZNDPXEESA-N	1	3	607.884	4.889	1	30		KJEFHO
CCCCCCCCCCCC(=O)N(CCCNC(=O)[C@@H](N)Cc1ccccc1)CCCNC(=O)[C@@H]([NH3+])Cc1ccccc1	ZINC000299839921	562888349	/nfs/dbraw/zinc/88/83/49/562888349.db2.gz	TZJHMPIYNHJORW-LQJZCPKCSA-N	1	3	607.884	4.889	1	30		KJEFHO
CCCCCCCCCCCCOC(=O)N1CCN([N+]([O-])=NOc2ccc([N+](=O)[O-])cc2[N+](C)=O)CC1	ZINC000377842112	562896270	/nfs/dbraw/zinc/89/62/70/562896270.db2.gz	SCUKUOODMUNZOU-UHFFFAOYSA-N	1	3	524.619	4.802	1	30		KJEFHO