smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N=C(N)Nc1ccc(NC(=O)Nc2ccc(NC3=NCCN3)cc2)cc1	ZINC000049793085	221028078	/nfs/dbraw/zinc/02/80/78/221028078.db2.gz	CGIHRBFYLRUIAR-UHFFFAOYSA-N	0	3	352.402	1.816	1	30		FDEFHN
CCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO	ZINC000066102968	205363937	/nfs/dbraw/zinc/36/39/37/205363937.db2.gz	ZDHLSZPFRBINKG-FCGDIQPGSA-N	0	3	361.523	1.293	1	30		FDEFHN
COc1ccc2c3c1O[C@H]1C(=O)/C(=C/N(C)C)C[C@H]4[C@@H](C2)N(C)CC[C@]314	ZINC000058562684	205277312	/nfs/dbraw/zinc/27/73/12/205277312.db2.gz	IGEDSEKZRDPCKN-OCHSZLMXSA-N	0	3	354.450	1.989	1	30		FDEFHN
CC(C)(CC(=O)N1Cc2ccccc2C1)NCC(=O)N1CCC[C@H]1C#N	ZINC000003963207	581093244	/nfs/dbraw/zinc/09/32/44/581093244.db2.gz	BXAZNJCLCXBVJT-KRWDZBQOSA-N	0	3	354.454	1.802	1	30		FDEFHN
CN[C@H](C#Cc1c2c(ccc1F)NC(=O)/C2=C\c1[nH]ccc1OC)[C@@H](C)O	ZINC000014947113	210146632	/nfs/dbraw/zinc/14/66/32/210146632.db2.gz	UYNSEUPNWDBKBJ-HGZHAAGRSA-N	0	3	369.396	1.975	1	30		FDEFHN
CO[C@H]1OC(C(=O)NCCCN(C)C)=CC2=C1C(=O)c1ccccc1C2=O	ZINC000001887562	210373861	/nfs/dbraw/zinc/37/38/61/210373861.db2.gz	PFPVQJAKWPMYDX-FQEVSTJZSA-N	0	3	370.405	1.317	1	30		FDEFHN
CC(C)(CNC(=O)C1(C)CCCCC1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000045496676	581094271	/nfs/dbraw/zinc/09/42/71/581094271.db2.gz	PUHZEJJYYSFZNV-GJZGRUSLSA-N	0	3	366.481	1.904	1	30		FDEFHN
C=CCN1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(C)=O)[C@@H]3O5	ZINC000095555771	210085265	/nfs/dbraw/zinc/08/52/65/210085265.db2.gz	QBLACOWJHXDTQA-GQHLEUQBSA-N	0	3	370.449	1.237	1	30		FDEFHN
C[N+](C)(C)CC(=O)OCc1cc([O-])c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC000071317366	221341367	/nfs/dbraw/zinc/34/13/67/221341367.db2.gz	KSAQKEXNYXFGFL-UHFFFAOYSA-O	0	3	370.381	1.623	1	30		FDEFHN
N#CCCn1c(=O)c(-c2cccs2)nc2cnc(N3CCNCC3)nc21	ZINC000004238352	132386511	/nfs/dbraw/zinc/38/65/11/132386511.db2.gz	TXRUXJOFYUIFMG-UHFFFAOYSA-N	0	3	367.438	1.238	1	30		FDEFHN
CC(C)(CC(=O)N1CCc2ccsc2C1)[C@H](N)C(=O)N1CCC[C@H]1C#N	ZINC000096301006	222113597	/nfs/dbraw/zinc/11/35/97/222113597.db2.gz	JAJZIENLNRTEFR-WMLDXEAASA-N	0	3	374.510	1.891	1	30		FDEFHN
CCN(CC)CCNc1c(C#N)[n+]([O-])c2cc(C(F)(F)F)ccc2[n+]1[O-]	ZINC000101338327	222269560	/nfs/dbraw/zinc/26/95/60/222269560.db2.gz	IOBUGLYOIYUNRH-UHFFFAOYSA-N	0	3	369.347	1.751	1	30		FDEFHN
O=C(NO)c1cnc(N2C[C@H]3[C@@H](C2)[C@@H]3NCc2ccc(Cl)cc2)nc1	ZINC000101424929	222274419	/nfs/dbraw/zinc/27/44/19/222274419.db2.gz	AQIOMPMNFDEIJO-FICVDOATSA-N	0	3	359.817	1.473	1	30		FDEFHN
CC(C)(CC(=O)N1C2CCC1CC2)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000049115422	581093263	/nfs/dbraw/zinc/09/32/63/581093263.db2.gz	XVFSIVKBGYSYKS-PPWQZUPISA-N	0	3	350.438	1.361	1	30		FDEFHN
C=C1CC[C@@H](/C=C\C)C(=O)O[C@@H]2CCN3CC=C(COC(=O)[C@]1(C)O)[C@H]23	ZINC000070450826	291034371	/nfs/dbraw/zinc/03/43/71/291034371.db2.gz	RUQAEVJQCWAAPZ-LKTAZKGJSA-N	0	3	361.438	1.749	1	30	biogenic,in-vitro	FDEFHN
CC(C)(CNCc1ccc(C#N)cc1)NCC(=O)N1C[C@@H](F)C[C@H]1C#N	ZINC000040937528	581094179	/nfs/dbraw/zinc/09/41/79/581094179.db2.gz	WLCVQLGNSSZBDV-IRXDYDNUSA-N	0	3	357.433	1.479	1	30		FDEFHN
C#CCNc1ncnc2c(Nc3ccccc3C)nc(N3CCNCC3)nc12	ZINC000084596669	132377759	/nfs/dbraw/zinc/37/77/59/132377759.db2.gz	VXULWMWQGKDAGA-UHFFFAOYSA-N	0	3	374.452	1.927	1	30		FDEFHN
C[C@@H](CC(=O)NC(C)(C)c1ccccc1)NCC(=O)N1CCC[C@H]1C#N	ZINC000036310875	581095217	/nfs/dbraw/zinc/09/52/17/581095217.db2.gz	QVLODQGODKAXNO-RDJZCZTQSA-N	0	3	356.470	1.921	1	30		FDEFHN
CC#CCn1c(=O)c2[nH]cc(Br)c2nc1N1CCC[C@@H](N)C1	ZINC000095602599	132304515	/nfs/dbraw/zinc/30/45/15/132304515.db2.gz	YFVCUDXKIKHDGS-SNVBAGLBSA-N	0	3	364.247	1.438	1	30		FDEFHN
CC(=O)OC[C@]12CCC(C)=C[C@@H]1O[C@@H]1[C@H](N(C)C)[C@@H](O)[C@@]2(C)[C@@]12CO2	ZINC000028013857	207946417	/nfs/dbraw/zinc/94/64/17/207946417.db2.gz	OUZMXLBDQGEHAL-GOKFXCSCSA-N	0	3	351.443	1.123	1	30		FDEFHN
N#Cc1ccccc1Cn1c(=O)c2c(nc1N1CCC[C@@H](N)C1)CCCC2	ZINC000066100052	136136728	/nfs/dbraw/zinc/13/67/28/136136728.db2.gz	OKCMFIHLRVWIAX-QGZVFWFLSA-N	0	3	363.465	1.970	1	30		FDEFHN
CCCCCCCCOCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO	ZINC000066066008	221239217	/nfs/dbraw/zinc/23/92/17/221239217.db2.gz	ZDHLSZPFRBINKG-INDMIFKZSA-N	0	3	361.523	1.293	1	30		FDEFHN
O=C(NO)c1cnc(N2C[C@H]3[C@@H](C2)[C@@H]3NCc2cc(F)cc(F)c2)nc1	ZINC000101927302	222287144	/nfs/dbraw/zinc/28/71/44/222287144.db2.gz	ULIOZFPEJTVCBT-FICVDOATSA-N	0	3	361.352	1.098	1	30		FDEFHN
C=C1C[C@]2(CC[C@]3(O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CCN4C)[C@@H]2O6)OC1=O	ZINC000169295534	210175925	/nfs/dbraw/zinc/17/59/25/210175925.db2.gz	MVSABGMEQVNJCP-ATUYUNQRSA-N	0	3	369.417	1.418	1	30		FDEFHN
COc1cc[nH]c1/C=C1\C(=O)Nc2ccc(F)c(C#C[C@@H]3C[C@H](O)CN3)c21	ZINC000014947120	210146799	/nfs/dbraw/zinc/14/67/99/210146799.db2.gz	AWZLLTSFYOFJHT-KMEGAEJISA-N	0	3	367.380	1.729	1	30		FDEFHN
C=CCc1cc(CCC(=O)NC)ccc1C#C[C@]1(O)CN2CCC1CC2	ZINC000027657284	210162974	/nfs/dbraw/zinc/16/29/74/210162974.db2.gz	SMXNLJJCTDDAFT-QFIPXVFZSA-N	0	3	352.478	1.902	1	30		FDEFHN
Cc1cc2c(nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c2=O)[nH]1	ZINC000084617906	132199179	/nfs/dbraw/zinc/19/91/79/132199179.db2.gz	PCJJNURFVMXJPE-MRXNPFEDSA-N	0	3	362.437	1.881	1	30		FDEFHN
N#CCCn1c(=O)c(-c2ccccc2)nc2cnc(N3CCNCC3)nc21	ZINC000004238354	132386593	/nfs/dbraw/zinc/38/65/93/132386593.db2.gz	DJYLXKUBAYBXTC-UHFFFAOYSA-N	0	3	361.409	1.177	1	30		FDEFHN
CN(C)CCO/N=C1\c2ccn(CCN(C)C)c2C(=O)c2cnccc21	ZINC000101427795	222273906	/nfs/dbraw/zinc/27/39/06/222273906.db2.gz	DKNUTKWGKBDFMK-FXBPSFAMSA-N	0	3	355.442	1.320	1	30		FDEFHN
N#Cc1cccc(-c2nc3cnc(N4CCNCC4)nc3n(C3CC3)c2=O)c1	ZINC000004238528	132386569	/nfs/dbraw/zinc/38/65/69/132386569.db2.gz	XWYBIEFHCISIRV-UHFFFAOYSA-N	0	3	373.420	1.470	1	30		FDEFHN