smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=NNc1ccccc1)c1c(O)ccc2c(C)cc(=O)oc21	ZINC000096939304	185393063	/nfs/dbraw/zinc/39/30/63/185393063.db2.gz	BNJFRTICLRYZGG-UNOMPAQXSA-N	0	1	308.337	3.643	1	30		DHEFMN
COc1ccc2c(c1)nc(C)cc2NN=Cc1cccc(F)c1	ZINC000064623423	184301889	/nfs/dbraw/zinc/30/18/89/184301889.db2.gz	XJMHVDNPADBWBT-JAIQZWGSSA-N	0	1	309.344	3.559	1	30		DHEFMN
O=C(C=C(O)CCc1ccc(O)cc1)CCc1ccc(O)cc1	ZINC000100469105	560052823	/nfs/dbraw/zinc/05/28/23/560052823.db2.gz	KDQJUESCHJHOQL-AQTBWJFISA-N	0	1	312.365	3.674	1	30	biogenic,in-vitro	DHEFMN
CC(=NNc1ccccc1C)c1c(O)ccc2c(C)cc(=O)oc21	ZINC000096939306	185392985	/nfs/dbraw/zinc/39/29/85/185392985.db2.gz	FDJMSTPADGWQAI-MOSHPQCFSA-N	0	1	322.364	3.952	1	30		DHEFMN
CCOc1ccc2c(c1)nc(C)cc2NN=Cc1ccc(F)cc1	ZINC000038889703	183012002	/nfs/dbraw/zinc/01/20/02/183012002.db2.gz	AZIPLGGMKFXZGS-CIAFOILYSA-N	0	1	323.371	3.949	1	30		DHEFMN
Cc1cc(NC(=NC2CC2)Nc2nccs2)c2ccccc2n1	ZINC000005419552	181241589	/nfs/dbraw/zinc/24/15/89/181241589.db2.gz	OCQHHQWKJDTXOT-UHFFFAOYSA-N	0	1	323.425	3.851	1	30		DHEFMN
C=CCOc1ccc(C(=O)/C=C/c2ccc(OC)cc2)c(O)c1	ZINC000082151746	192362557	/nfs/dbraw/zinc/36/25/57/192362557.db2.gz	GIORKPIYPLYFIV-IZZDOVSWSA-N	0	1	310.349	3.862	1	30		DHEFMN
Cn1c(-c2ccc(F)cc2)cnc1NCc1ccc(C#N)cc1	ZINC000000819105	180835489	/nfs/dbraw/zinc/83/54/89/180835489.db2.gz	DKLYAPIDKKCSDJ-UHFFFAOYSA-N	0	1	306.344	3.710	3	30		DHEFMN
CCOc1ccc2c(c1)nc(C)cc2NN=Cc1cccc(F)c1	ZINC000038889725	183012151	/nfs/dbraw/zinc/01/21/51/183012151.db2.gz	UVQDKIYZBFFXBH-CIAFOILYSA-N	0	1	323.371	3.949	1	30		DHEFMN
CCOc1ccc2c(c1)nc(C)cc2NN=Cc1ccccc1F	ZINC000038889775	183012223	/nfs/dbraw/zinc/01/22/23/183012223.db2.gz	LTCMAPUKTIUGGW-CIAFOILYSA-N	0	1	323.371	3.949	1	30		DHEFMN
Cc1cc(NN=Cc2ccccc2)c2cc3c(cc2n1)OCO3	ZINC000043064949	183333282	/nfs/dbraw/zinc/33/32/82/183333282.db2.gz	GDYLVFGEYKOHNV-VXLYETTFSA-N	0	1	305.337	3.718	1	30		DHEFMN
COc1cc(O)cc(O)c1C(=O)/C=C/c1ccc(Cl)cc1	ZINC000045387303	183502920	/nfs/dbraw/zinc/50/29/20/183502920.db2.gz	ZXVVIVDMNYJIQC-QPJJXVBHSA-N	0	1	304.729	3.656	1	30		DHEFMN
CC1=C[C@H]2C3=C(OC(C)(C)[C@@H]2CC1)C(=O)c1cc(O)ccc1C3=O	ZINC000014612330	560223057	/nfs/dbraw/zinc/22/30/57/560223057.db2.gz	VDAPGBHGKOVYLA-HUUCEWRRSA-N	0	1	324.376	3.807	1	30	biogenic,in-vitro	DHEFMN
CC1(C)C=Cc2c(O)c(C(=O)/C=C/c3cccnc3)ccc2O1	ZINC000095590318	185382201	/nfs/dbraw/zinc/38/22/01/185382201.db2.gz	VVKHHHFZEVOVRW-FNORWQNLSA-N	0	1	307.349	3.868	1	30		DHEFMN
CC(=O)Nc1ccc(C(=O)/C=C/c2ccc(C)s2)c(O)c1	ZINC000096914980	185391124	/nfs/dbraw/zinc/39/11/24/185391124.db2.gz	HWSVAFZQHWDOIN-SOFGYWHQSA-N	0	1	301.367	3.617	1	30		DHEFMN
C=CCOc1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)c(O)c1	ZINC000082151738	192361588	/nfs/dbraw/zinc/36/15/88/192361588.db2.gz	IZTHVROOVCBBRM-XVNBXDOJSA-N	0	1	324.332	3.582	1	30		DHEFMN
N#Cc1c(=O)[nH]c(Nc2ccc(F)cc2)nc1-c1ccc(F)cc1	ZINC000003649649	181043562	/nfs/dbraw/zinc/04/35/62/181043562.db2.gz	CNTZZBPNOZRBHZ-UHFFFAOYSA-N	0	1	324.290	3.743	1	30		DHEFMN
CCCCCC(=O)CC(=O)C1=Cc2cc(OC)c(O)cc2CC1	ZINC000085596513	560063459	/nfs/dbraw/zinc/06/34/59/560063459.db2.gz	YJEXORYPFNNOKN-UHFFFAOYSA-N	0	1	316.397	3.839	1	30	biogenic,in-vitro	DHEFMN
COc1ccc(/C=C/C=C/C(=O)c2ccccc2O)cc1OC	ZINC000095587734	185381519	/nfs/dbraw/zinc/38/15/19/185381519.db2.gz	SWSJPYJJQMTBMQ-DLYLGUBQSA-N	0	1	310.349	3.862	1	30		DHEFMN
N#Cc1c(=O)[nH]c(Nc2ccccc2)nc1-c1ccc(Cl)cc1	ZINC000095589825	185382007	/nfs/dbraw/zinc/38/20/07/185382007.db2.gz	XILLOPNUCPMDPY-UHFFFAOYSA-N	0	1	322.755	3.706	1	30		DHEFMN
C[C@]12C[C@H](CC(C)(C)C1)N(CC(=O)[C@@H](C#N)c1ccccc1)C2	ZINC000004167037	181081205	/nfs/dbraw/zinc/08/12/05/181081205.db2.gz	KJROHAMFDJJMQK-ZWOKBUDYSA-N	0	1	310.441	3.763	1	30		DHEFMN
CON=C(N)CCCCCCCCCCCCC(N)=NOC	ZINC000038882457	183012298	/nfs/dbraw/zinc/01/22/98/183012298.db2.gz	DKXHWNCXDWVYLV-UHFFFAOYSA-N	0	1	314.474	3.714	1	30		DHEFMN
COC1=C(C)C(O)=C2C(=O)C=C(c3ccccc3)O[C@H]2C1(C)C	ZINC000053275886	183897207	/nfs/dbraw/zinc/89/72/07/183897207.db2.gz	OSLHBSYIDWHJJD-GOSISDBHSA-N	0	1	312.365	3.768	1	30		DHEFMN
CC(C)n1ccnc1NC(=N)Nc1ccc(Cl)c(Cl)c1	ZINC000072118054	191039377	/nfs/dbraw/zinc/03/93/77/191039377.db2.gz	RXSLWJPCOGXLCM-UHFFFAOYSA-N	0	1	312.204	3.829	1	30		DHEFMN
C[C@@]12C[C@H](O)C[C@H]1[C@@H]1CC[C@@H]3CC(=O)CC(=O)[C@]3(C)[C@H]1CC2	ZINC000012493559	571693935	/nfs/dbraw/zinc/69/39/35/571693935.db2.gz	CUPQSMZELNNSIR-BWGYWEJQSA-N	0	1	304.430	3.621	1	30	endogenous,in-man	DHEFMN
CC(=N[N-]c1[nH+]c2ccccc2n1C)c1cc2ccccc2cn1	ZINC000005544312	181255201	/nfs/dbraw/zinc/25/52/01/181255201.db2.gz	UXHLNOYNGJUBBR-LPYMAVHISA-N	0	1	315.380	3.958	1	30		DHEFMN
C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC[C@H]3CC(=O)CC(=O)[C@]3(C)[C@H]1CC2	ZINC000012493536	571693842	/nfs/dbraw/zinc/69/38/42/571693842.db2.gz	CUPQSMZELNNSIR-NPZBEBTCSA-N	0	1	304.430	3.621	1	30	endogenous,in-man	DHEFMN
C[C@@]12C[C@@H](CC(C)(C)C1)N(CC(=O)[C@@H](C#N)c1ccccc1)C2	ZINC000004167038	181081347	/nfs/dbraw/zinc/08/13/47/181081347.db2.gz	KJROHAMFDJJMQK-FUHIMQAGSA-N	0	1	310.441	3.763	1	30		DHEFMN
C[C@@]12C[C@@H](O)C[C@H]1[C@@H]1CC[C@@H]3CC(=O)CC(=O)[C@]3(C)[C@H]1CC2	ZINC000012493530	571694001	/nfs/dbraw/zinc/69/40/01/571694001.db2.gz	CUPQSMZELNNSIR-SFLGUBIZSA-N	0	1	304.430	3.621	1	30	endogenous,in-man	DHEFMN
CC1(C)C=Cc2c(O)c(C(=O)/C=C/c3ccccn3)ccc2O1	ZINC000095588460	185381878	/nfs/dbraw/zinc/38/18/78/185381878.db2.gz	DATBRKTWUKIVSF-SOFGYWHQSA-N	0	1	307.349	3.868	1	30		DHEFMN
CC1=CC2=C[C@@H](C)C[C@@H]2C(=O)[C@]2(C)C(=O)CC(C)(C)[C@H]2CC1=O	ZINC000005411764	181239982	/nfs/dbraw/zinc/23/99/82/181239982.db2.gz	TYBGBKQPLBAYQG-IBHINJBQSA-N	0	1	314.425	3.679	1	30		DHEFMN
COc1cc(O)c(C(=O)/C=C/c2cccc(Cl)c2)c(OC)c1	ZINC000040979254	183154418	/nfs/dbraw/zinc/15/44/18/183154418.db2.gz	PZXYOXQIPYPMEE-VOTSOKGWSA-N	0	1	318.756	3.959	1	30		DHEFMN
Cc1ccc2c([N-][NH+]=Cc3ccc(N(C)C)cc3)cc(C)nc2c1	ZINC000064574056	184300689	/nfs/dbraw/zinc/30/06/89/184300689.db2.gz	OUUYCCNQRJBSLE-BKUYFWCQSA-N	0	1	318.424	3.786	1	30		DHEFMN
C=CCN(CC=C)Cc1cc(=O)oc2cc(OC)c(Cl)cc12	ZINC000072136768	191045759	/nfs/dbraw/zinc/04/57/59/191045759.db2.gz	IGYXMFRXSRUXTR-UHFFFAOYSA-N	0	1	319.788	3.629	3	30		DHEFMN
Cc1ccc(-c2nc(NC3CCCCCC3)[nH]c(=O)c2C#N)cc1	ZINC000003649645	181043496	/nfs/dbraw/zinc/04/34/96/181043496.db2.gz	AFMHUFSAEGEBDJ-UHFFFAOYSA-N	0	1	322.412	3.752	1	30		DHEFMN
COc1cc(O)c2ccoc2c1C(=O)/C=C/c1ccc(O)cc1	ZINC000095099544	560062230	/nfs/dbraw/zinc/06/22/30/560062230.db2.gz	ZVMHSFDXSSQPIP-QPJJXVBHSA-N	0	1	310.305	3.749	1	30	biogenic,in-vitro	DHEFMN
CCc1[nH]nc2ccc(F)c(Oc3cc(C#N)cc(C#N)c3)c21	ZINC000040828633	183138529	/nfs/dbraw/zinc/13/85/29/183138529.db2.gz	SXPOHHRAMKMEHU-UHFFFAOYSA-N	0	1	306.300	3.800	1	30		DHEFMN
N#Cc1cccc(-c2nc3c(ncnc3Nc3ccccc3)[nH]2)c1	ZINC000058591156	184124079	/nfs/dbraw/zinc/12/40/79/184124079.db2.gz	JMBXPIFLNLGLKP-UHFFFAOYSA-N	0	1	312.336	3.635	1	30	in-vivo	DHEFMN
CCOc1ccc2nc(C)cc(NN=Cc3ccccc3)c2c1	ZINC000064245788	184293136	/nfs/dbraw/zinc/29/31/36/184293136.db2.gz	UXSBHXQUMHSLGH-MOSHPQCFSA-N	0	1	305.381	3.810	1	30		DHEFMN
N#Cc1ccccc1CSc1[nH]c(=O)c(C#N)c2c1CCCC2	ZINC000073140941	191282653	/nfs/dbraw/zinc/28/26/53/191282653.db2.gz	KNAZVAVEAVFVLV-UHFFFAOYSA-N	0	1	321.405	3.702	1	30		DHEFMN
CCOc1ccc2c(c1)nc(C)cc2NN=Cc1ccccc1F	ZINC000064574054	184300577	/nfs/dbraw/zinc/30/05/77/184300577.db2.gz	LTCMAPUKTIUGGW-MTJSOVHGSA-N	0	1	323.371	3.949	1	30		DHEFMN
COc1ccc2nc3c(N=NCc4ccccc4)n[nH]cc-3c2c1	ZINC000040368658	183057440	/nfs/dbraw/zinc/05/74/40/183057440.db2.gz	GCAKXAAVKWHTEY-GRSHGNNSSA-N	0	1	317.352	3.566	1	30		DHEFMN
CC(=NNc1ccc(C(F)(F)F)cn1)c1ccc([N+](=O)[O-])cc1	ZINC000035596050	518450381	/nfs/dbraw/zinc/45/03/81/518450381.db2.gz	MUJJADYIRLRGLT-OCKHKDLRSA-N	0	1	324.262	3.845	1	30		DHEFMN
CC(=N[N-]c1[nH+]c2ccccc2n1C)c1ccc2ccccc2n1	ZINC000005831254	181287769	/nfs/dbraw/zinc/28/77/69/181287769.db2.gz	WRMHOSDOJVKXLZ-LPYMAVHISA-N	0	1	315.380	3.958	1	30		DHEFMN
N#Cc1nc2ccc3c(c2s1)CN(Cc1ccccc1)C=N3	ZINC000040762442	183130406	/nfs/dbraw/zinc/13/04/06/183130406.db2.gz	XGHINWXMPYGSHP-UHFFFAOYSA-N	0	1	304.378	3.844	1	30		DHEFMN
CC1=CC2=C[C@H](C)C[C@@H]2C(=O)[C@]2(C)C(=O)CC(C)(C)[C@H]2CC1=O	ZINC000004097909	181072859	/nfs/dbraw/zinc/07/28/59/181072859.db2.gz	TYBGBKQPLBAYQG-CJIMKZOCSA-N	0	1	314.425	3.679	1	30	biogenic,in-vitro	DHEFMN
CCOc1ccc2nc(C)cc(NN=Cc3cccc(C)n3)c2c1	ZINC000045324858	183497552	/nfs/dbraw/zinc/49/75/52/183497552.db2.gz	KCHDAAIKEVEVQR-UDWIEESQSA-N	0	1	320.396	3.513	1	30		DHEFMN
CC1=CC2=C[C@H](C)C[C@@H]2C(=O)[C@]2(C)C(=O)CC(C)(C)[C@H]2CC1=O	ZINC000105346789	194098826	/nfs/dbraw/zinc/09/88/26/194098826.db2.gz	TYBGBKQPLBAYQG-PDMKSNHJSA-N	0	1	314.425	3.679	1	30		DHEFMN
Cc1cnc(Cl)nc1C(C#N)c1nc2ccccc2s1	ZINC000006523509	181349570	/nfs/dbraw/zinc/34/95/70/181349570.db2.gz	GTZSORQNNUISHZ-SECBINFHSA-N	0	1	300.774	3.704	1	30		DHEFMN
CCOc1ccc2c(c1)nc(C)cc2NN=Cc1ccc(F)cc1	ZINC000064585801	184301220	/nfs/dbraw/zinc/30/12/20/184301220.db2.gz	AZIPLGGMKFXZGS-MTJSOVHGSA-N	0	1	323.371	3.949	1	30		DHEFMN
C[C@@]12C[C@H](O)C[C@H]1[C@@H]1CC[C@H]3CC(=O)CC(=O)[C@]3(C)[C@H]1CC2	ZINC000012493563	571693982	/nfs/dbraw/zinc/69/39/82/571693982.db2.gz	CUPQSMZELNNSIR-FALLLSTISA-N	0	1	304.430	3.621	1	30	endogenous,in-man	DHEFMN