smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H]1Oc2ccccc2/C(=N/OCc2cccc(F)c2)[C@H]1n1cc[nH+]c1	ZINC000066112721	205363606	/nfs/dbraw/zinc/36/36/06/205363606.db2.gz	IUNZUEJEWZYWLE-VKJLSQKXSA-N	1	2	351.381	3.965	1	30		FHEFLO
C=C(C)n1c2ccccc2n(Cc2[nH+]c3ccccc3n2CCC(C)=O)c1=O	ZINC000038142820	206335670	/nfs/dbraw/zinc/33/56/70/206335670.db2.gz	WOYGFQGUUMUFKY-UHFFFAOYSA-N	1	2	374.444	3.671	1	30		FHEFLO
Cc1ccc2nc(NC3=[NH+]C4(CCCC4)C4=C(CCCC4=O)N3)oc2c1	ZINC000061944471	205289651	/nfs/dbraw/zinc/28/96/51/205289651.db2.gz	ROBCWOKJNCDQED-UHFFFAOYSA-N	1	2	350.422	3.827	3	30		FHEFLO
COc1ccc2c(c1)oc(-c1ccc(C#N)cc1)c(Cn1cc[nH+]c1)c2=O	ZINC000036088216	205003833	/nfs/dbraw/zinc/00/38/33/205003833.db2.gz	MFAAEVRNWGIQOT-UHFFFAOYSA-N	1	2	357.369	3.585	1	30	in-vivo	FHEFLO
COc1cc(O)c(C(=O)/C=C/c2ccccc2)cc1C[NH+]1CCSCC1	ZINC000040934381	205084976	/nfs/dbraw/zinc/08/49/76/205084976.db2.gz	SBVDABTXXSXNJT-BQYQJAHWSA-N	1	2	369.486	3.846	1	30		FHEFLO
C[C@H]1CC[C@]2(C1)[NH+]=C(Nc1nc3ccccc3o1)NC1=C2C(=O)CCC1	ZINC000064631663	205302458	/nfs/dbraw/zinc/30/24/58/205302458.db2.gz	HULJMBBIVDHUSK-FKIZINRSSA-N	1	2	350.422	3.765	1	30		FHEFLO
O=C1CN2/C(=[NH+]/c3cccc4ccccc43)OC[C@H]2CN1C1CCCCC1	ZINC000096915407	205886014	/nfs/dbraw/zinc/88/60/14/205886014.db2.gz	WDRVNGFRHCJFNC-LINNUKDLSA-N	1	2	363.461	3.703	1	30		FHEFLO
C/C(=N\NC(=S)Nc1cc[nH+]cc1C)c1ccc(Br)cc1	ZINC000049073143	205168503	/nfs/dbraw/zinc/16/85/03/205168503.db2.gz	UPHCSKICQPJUJM-YBFXNURJSA-N	1	2	363.284	3.863	1	30		FHEFLO
C[C@H]1CC[C@@]2(C1)[NH+]=C(Nc1nc3ccccc3o1)NC1=C2C(=O)CCC1	ZINC000064631665	205301232	/nfs/dbraw/zinc/30/12/32/205301232.db2.gz	HULJMBBIVDHUSK-YUNKPMOVSA-N	1	2	350.422	3.765	1	30		FHEFLO
C[C@@H]1Oc2ccccc2/C(=N/OCc2ccc(F)cc2)[C@@H]1n1cc[nH+]c1	ZINC000066112720	205363775	/nfs/dbraw/zinc/36/37/75/205363775.db2.gz	CAINVOZRSZNEJY-KEVKDDMLSA-N	1	2	351.381	3.965	1	30		FHEFLO
C[C@@H]1Oc2ccccc2/C(=N/OCc2cccc(F)c2)[C@H]1n1cc[nH+]c1	ZINC000066112722	205364442	/nfs/dbraw/zinc/36/44/42/205364442.db2.gz	IUNZUEJEWZYWLE-PCNADQRCSA-N	1	2	351.381	3.965	1	30		FHEFLO
C[C@H]1Oc2ccccc2/C(=N/OCc2ccc(F)cc2)[C@@H]1n1cc[nH+]c1	ZINC000066112719	205363965	/nfs/dbraw/zinc/36/39/65/205363965.db2.gz	CAINVOZRSZNEJY-UOPBXGRVSA-N	1	2	351.381	3.965	1	30		FHEFLO
Cc1[nH+]c(-c2cccc(/C=C/C(=O)NO)c2)n(CCc2ccccc2)c1C	ZINC000034505526	208105238	/nfs/dbraw/zinc/10/52/38/208105238.db2.gz	MDWBJFGCVLUCHD-VAWYXSNFSA-N	1	2	361.445	3.928	1	30		FHEFLO
C=C(C)n1c2ccccc2n(Cc2[nH+]c3ccccc3n2CCC#N)c1=O	ZINC000038142840	208198214	/nfs/dbraw/zinc/19/82/14/208198214.db2.gz	JKNUWUYMAVEBMO-UHFFFAOYSA-N	1	2	357.417	3.605	1	30		FHEFLO
COc1cc(/C=C/C(=O)c2ccc(-n3cc[nH+]c3)cc2)cc(OC)c1OC	ZINC000103275846	209250784	/nfs/dbraw/zinc/25/07/84/209250784.db2.gz	YWNQTDQVRGRTMT-RUDMXATFSA-N	1	2	364.401	3.794	1	30		FHEFLO
CNC(=[NH2+])Nc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1	ZINC000013735781	207482031	/nfs/dbraw/zinc/48/20/31/207482031.db2.gz	XLOXYTHGLZKJKP-UHFFFAOYSA-N	1	2	368.462	3.660	1	30		FHEFLO
CCCCCC(=O)N[C@H]([NH+]=C(NC#N)Nc1ccccc1C)C(C)(C)C	ZINC000045506227	208336229	/nfs/dbraw/zinc/33/62/29/208336229.db2.gz	GHGVLTXNZDEUBL-GOSISDBHSA-N	1	2	357.502	3.902	1	30		FHEFLO
CC(C)n1c2ccccc2n(Cc2[nH+]c3ccccc3n2CCC#N)c1=O	ZINC000038142841	208199590	/nfs/dbraw/zinc/19/95/90/208199590.db2.gz	QYOHCBXUANUHNF-UHFFFAOYSA-N	1	2	359.433	3.696	1	30		FHEFLO
C[C@@H]1CC[C@]2(C1)[NH+]=C(Nc1nc3ccccc3o1)NC1=C2C(=O)CCC1	ZINC000064631661	208616830	/nfs/dbraw/zinc/61/68/30/208616830.db2.gz	HULJMBBIVDHUSK-MPBGBICISA-N	1	2	350.422	3.765	1	30		FHEFLO
C=C(C)n1c2ccccc2n(Cc2[nH+]c3ccccc3n2CCCC#N)c1=O	ZINC000038142822	208198429	/nfs/dbraw/zinc/19/84/29/208198429.db2.gz	VVVYRHDZSSSOMJ-UHFFFAOYSA-N	1	2	371.444	3.995	1	30		FHEFLO
C=CC[NH+]1CCN([C@@H](c2ccccc2)c2ccc(C(=O)OCC)cc2)CC1	ZINC000028760489	210166779	/nfs/dbraw/zinc/16/67/79/210166779.db2.gz	UCPQKCMISWHLII-QFIPXVFZSA-N	1	2	364.489	3.756	1	30		FHEFLO
CNC(=[NH2+])Nc1nc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)ns1	ZINC000013727701	211054267	/nfs/dbraw/zinc/05/42/67/211054267.db2.gz	OLJLDQZDWNSLMM-UHFFFAOYSA-N	1	2	361.515	3.671	1	30		FHEFLO
CON=C(N)c1ccc(-c2cccc(-c3ccc(C(N)=[NH+]OC)cc3)c2)cc1	ZINC000096908767	222137265	/nfs/dbraw/zinc/13/72/65/222137265.db2.gz	MGNBUYWBFRXLKB-UHFFFAOYSA-N	1	2	374.444	3.554	1	30		FHEFLO
O=C1CN2/C(=[NH+]/c3cccc4ccccc43)OC[C@@H]2CN1C1CCCCC1	ZINC000096915409	222139229	/nfs/dbraw/zinc/13/92/29/222139229.db2.gz	WDRVNGFRHCJFNC-KYAFNBKBSA-N	1	2	363.461	3.703	1	30		FHEFLO
CC1(C)Oc2ccc(C#N)cc2[C@H](N(Cc2[nH]cc[nH+]2)c2ccccc2)[C@H]1O	ZINC000013559527	211039941	/nfs/dbraw/zinc/03/99/41/211039941.db2.gz	QMCAMGMZXSUQIP-LEWJYISDSA-N	1	2	374.444	3.561	1	30		FHEFLO
C[C@H]1Oc2ccccc2/C(=N/OCc2ccc(F)cc2)[C@H]1n1cc[nH+]c1	ZINC000066112717	221241615	/nfs/dbraw/zinc/24/16/15/221241615.db2.gz	CAINVOZRSZNEJY-VKJLSQKXSA-N	1	2	351.381	3.965	1	30		FHEFLO
C=CC[NH+]1CCN(c2c(Cl)cccc2NC(=O)c2cccc(C)n2)CC1	ZINC000062241929	132304120	/nfs/dbraw/zinc/30/41/20/132304120.db2.gz	ACLOKVWLCNWXDQ-UHFFFAOYSA-N	1	2	370.884	3.604	1	30		FHEFLO
Cc1[nH+]c(C)n(CCc2ccccc2)c1-c1cccc(/C=C/C(=O)NO)c1	ZINC000038358026	581094669	/nfs/dbraw/zinc/09/46/69/581094669.db2.gz	FSBWBJOFHKKHRQ-VAWYXSNFSA-N	1	2	361.445	3.928	1	30		FHEFLO
C[C@H]1Oc2ccccc2/C(=N/OCc2ccccc2F)[C@@H]1n1cc[nH+]c1	ZINC000066112727	221241936	/nfs/dbraw/zinc/24/19/36/221241936.db2.gz	JAHGWEGDZLQRHQ-UOPBXGRVSA-N	1	2	351.381	3.965	1	30		FHEFLO
Cc1ccc(S(=O)(=O)Nc2ccc3snc(/[NH+]=C/N(C)C)c3c2)cc1	ZINC000101501655	222276273	/nfs/dbraw/zinc/27/62/73/222276273.db2.gz	VLWVTYHKCATYLC-WOJGMQOQSA-N	1	2	374.491	3.627	1	30		FHEFLO
CCN1C(=O)CS/C1=N/c1ccc2c(c1)[nH+]c(C)n2Cc1ccccc1	ZINC000101086950	222261533	/nfs/dbraw/zinc/26/15/33/222261533.db2.gz	DATGCWCCAPJLNA-LSDHQDQOSA-N	1	2	364.474	3.976	1	30		FHEFLO
N#CC1(c2ccccc2)CC[NH+](CC(=O)c2c[nH]c3ccc(O)cc32)CC1	ZINC000103237103	222327275	/nfs/dbraw/zinc/32/72/75/222327275.db2.gz	JELZFJBDSOXQGX-UHFFFAOYSA-N	1	2	359.429	3.614	1	30		FHEFLO
C=CCn1c(C)[nH+]c2ccc(Nc3nc(NCCO)nc4ccccc43)cc21	ZINC000103260268	222329318	/nfs/dbraw/zinc/32/93/18/222329318.db2.gz	UCZJLMQDNCNPSN-UHFFFAOYSA-N	1	2	374.448	3.622	1	30		FHEFLO
C=CC(C)(C)[C@@]12CC[N@@H+](C)[C@@H]1N(C(C)=O)c1cc(Br)ccc12	ZINC000049017415	221017156	/nfs/dbraw/zinc/01/71/56/221017156.db2.gz	FDLDLVGSFPJRLS-SJLPKXTDSA-N	1	2	363.299	3.927	1	30		FHEFLO
C=CC(C)(C)[C@@]12CC[N@H+](C)[C@@H]1N(C(C)=O)c1cc(Br)ccc12	ZINC000049017415	221017158	/nfs/dbraw/zinc/01/71/58/221017158.db2.gz	FDLDLVGSFPJRLS-SJLPKXTDSA-N	1	2	363.299	3.927	1	30		FHEFLO
CON=C(N)c1cccc(-c2cccc(-c3cccc(C(N)=[NH+]OC)c3)c2)c1	ZINC000096908125	222137971	/nfs/dbraw/zinc/13/79/71/222137971.db2.gz	WQVBKBGNTDLPMR-UHFFFAOYSA-N	1	2	374.444	3.554	1	30		FHEFLO
COC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@@H]1c1cccc(-n2cc[nH+]c2)c1	ZINC000013833141	220097238	/nfs/dbraw/zinc/09/72/38/220097238.db2.gz	FRVBKZVCEMKYGW-WOOAAIBNSA-N	1	2	351.406	3.709	1	30		FHEFLO
C[C@@H]1Oc2ccccc2/C(=N/OCc2ccccc2F)[C@@H]1n1cc[nH+]c1	ZINC000066112728	221240947	/nfs/dbraw/zinc/24/09/47/221240947.db2.gz	JAHGWEGDZLQRHQ-KEVKDDMLSA-N	1	2	351.381	3.965	1	30		FHEFLO
C[C@@H]1Oc2ccccc2/C(=N/OCc2ccccc2F)[C@H]1n1cc[nH+]c1	ZINC000066112726	221241624	/nfs/dbraw/zinc/24/16/24/221241624.db2.gz	JAHGWEGDZLQRHQ-PCNADQRCSA-N	1	2	351.381	3.965	1	30		FHEFLO
N#Cc1ccc(C(=O)Nc2ccc(-n3cc[nH+]c3)cc2N2CCCCC2)o1	ZINC000029039449	136153616	/nfs/dbraw/zinc/15/36/16/136153616.db2.gz	ZRIOTTIHUCWFGP-UHFFFAOYSA-N	1	2	361.405	3.580	1	30		FHEFLO