smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1)NCC(=O)N1CC(F)(F)C[C@H]1C#N	ZINC000040391324	563099863	/nfs/dbraw/zinc/09/98/63/563099863.db2.gz	BTGXNIALOLYGDP-BBWFWOEESA-N	0	3	438.906	2.830	1	30		IFEFHN
CC(C)(CC(=O)N[C@H]1C[C@@H]1c1cccc(C(F)(F)F)c1)NCC(=O)N1CCC[C@H]1C#N	ZINC000040913871	563111171	/nfs/dbraw/zinc/11/11/71/563111171.db2.gz	PYKXLSJPWBEPRX-KSZLIROESA-N	0	3	436.478	2.950	1	30		IFEFHN
N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)C[C@@H](C(N)=O)O5)CC3)c2c1	ZINC000013582552	562994794	/nfs/dbraw/zinc/99/47/94/562994794.db2.gz	URVHPPHCKCBHLS-VWLOTQADSA-N	0	3	443.551	2.973	1	30		IFEFHN
CN1CCN(Cc2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1	ZINC000023360196	563027035	/nfs/dbraw/zinc/02/70/35/563027035.db2.gz	GASCFELIQZXIAB-UHFFFAOYSA-N	0	3	449.603	2.526	1	30		IFEFHN
COC1=CC(=O)[C@]2(C=C1OC)OC[C@H]1Oc3c4c(cc(O)c3C(=O)C12)OC(C)(C)C=C4	ZINC000045498687	563134722	/nfs/dbraw/zinc/13/47/22/563134722.db2.gz	ZBTGBOZTIJWBIP-ICPLQIHGSA-N	0	3	426.421	2.549	1	30		IFEFHN
N#Cc1cc2c(ccc3c2O[C@H](CN2CCC4(CC2)C(=O)NCN4c2ccccc2)CO3)[nH]1	ZINC000053172718	563141156	/nfs/dbraw/zinc/14/11/56/563141156.db2.gz	FMCRANLYZLAXGN-LJQANCHMSA-N	0	3	443.507	2.608	1	30		IFEFHN
N#Cc1ccccc1Cn1c(=O)c2[nH]cc(-c3ccncc3)c2nc1N1CCC[C@@H](N)C1	ZINC000084616625	563174327	/nfs/dbraw/zinc/17/43/27/563174327.db2.gz	YWQJGNYVLQDILG-LJQANCHMSA-N	0	3	425.496	2.634	1	30		IFEFHN
C=CCN[C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3	ZINC000013473803	562988493	/nfs/dbraw/zinc/98/84/93/562988493.db2.gz	HMLOFKVFENHSMW-QWIYEXKTSA-N	0	3	439.464	2.890	1	30		IFEFHN
CO/N=C\c1cccnc1N1CCN(CCCCN2C(=O)SC3(CCCC3)C2=O)CC1	ZINC000027704373	563045480	/nfs/dbraw/zinc/04/54/80/563045480.db2.gz	SULWINHUDLUHEP-ULJHMMPZSA-N	0	3	445.589	2.972	1	30		IFEFHN
CC1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000028651683	563061147	/nfs/dbraw/zinc/06/11/47/563061147.db2.gz	FAOCGUYHEMDHEJ-NRUAJLKSSA-N	0	3	440.397	2.684	1	30		IFEFHN
CCCS(=O)(=O)Nc1ccc(-c2ccc(-c3ccccc3)n2CC(=O)[N-]C(N)=[NH2+])cc1	ZINC000029040192	563072031	/nfs/dbraw/zinc/07/20/31/563072031.db2.gz	OITNKDHZZLAECB-UHFFFAOYSA-N	0	3	439.541	2.774	1	30		IFEFHN
N#Cc1ccccc1Cn1c(=O)c2[nH]cc(-c3cccnc3)c2nc1N1CCC[C@@H](N)C1	ZINC000084616623	563174336	/nfs/dbraw/zinc/17/43/36/563174336.db2.gz	LQHKCPNJUGVLCH-LJQANCHMSA-N	0	3	425.496	2.634	1	30		IFEFHN
CC#CCn1c(=O)c2c(ccn2Cc2ccc3cc(F)ccc3n2)nc1N1CCC[C@@H](N)C1	ZINC000095602944	563193282	/nfs/dbraw/zinc/19/32/82/563193282.db2.gz	WOJQMSFYRUGCKE-LJQANCHMSA-N	0	3	444.514	2.884	1	30		IFEFHN
N#Cc1cc2c(ccc3c2O[C@@H](CN2CCC4(CC2)C(=O)NCN4c2ccccc2)CO3)[nH]1	ZINC000013726415	563001415	/nfs/dbraw/zinc/00/14/15/563001415.db2.gz	FMCRANLYZLAXGN-IBGZPJMESA-N	0	3	443.507	2.608	1	30		IFEFHN
CC1S/C(=N/N=C2\C(=O)Nc3ccc([N+](=O)[O-])cc32)N(c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000028651679	563061141	/nfs/dbraw/zinc/06/11/41/563061141.db2.gz	FAOCGUYHEMDHEJ-CKGIKBPLSA-N	0	3	440.397	2.684	1	30		IFEFHN
N#Cc1nc(CCCNC2(C(N)=O)CCOCC2)cc(-c2cccc(C(F)(F)F)c2)n1	ZINC000064526948	563154437	/nfs/dbraw/zinc/15/44/37/563154437.db2.gz	IINYBGOIUFXUQW-UHFFFAOYSA-N	0	3	433.434	2.591	1	30		IFEFHN
CN(C)CCNC(=O)c1ccc(CN=Nc2ncnc3c2cnn3-c2ccccc2)cc1	ZINC000003938364	562939530	/nfs/dbraw/zinc/93/95/30/562939530.db2.gz	POXGYBNJJBFCDU-MZJWZYIUSA-N	0	3	428.500	2.553	1	30		IFEFHN
CC(C)(CC(=O)N[C@H]1C[C@@H]1c1ccc(C(F)(F)F)cc1)NCC(=O)N1CCC[C@H]1C#N	ZINC000040897475	563110669	/nfs/dbraw/zinc/11/06/69/563110669.db2.gz	VWNKXXAPMLZFHW-KSZLIROESA-N	0	3	436.478	2.950	1	30		IFEFHN
O=C(N[O-])C1(S(=O)(=O)c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)CC[NH2+]CC1	ZINC000072110107	563163345	/nfs/dbraw/zinc/16/33/45/563163345.db2.gz	DZCGIZPIPKWUIX-UHFFFAOYSA-N	0	3	444.431	2.899	1	30		IFEFHN
C=CC[C@H](C(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)Cc1cc(F)c(F)cc1F	ZINC000014959014	563015996	/nfs/dbraw/zinc/01/59/96/563015996.db2.gz	IBMCNISGWCTXGJ-XHDPSFHLSA-N	0	3	447.383	2.819	1	30		IFEFHN
Cc1cc(COc2ccc(NC(=O)[C@H]3CC[NH2+]C[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1	ZINC000013587724	562995787	/nfs/dbraw/zinc/99/57/87/562995787.db2.gz	VVYSJNRLNVGHLZ-SFTDATJTSA-N	0	3	434.496	2.792	1	30		IFEFHN
N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)CCCCC1	ZINC000013676336	563000459	/nfs/dbraw/zinc/00/04/59/563000459.db2.gz	ZDEDZSBCUXOIBZ-UHFFFAOYSA-N	0	3	445.567	2.836	1	30		IFEFHN
COCCNCCN1c2cc(F)ccc2N2CCC(=O)C(C(=O)Nc3ccccc3F)=C12	ZINC000013817134	563009510	/nfs/dbraw/zinc/00/95/10/563009510.db2.gz	HYSCJLAJBAMWFN-UHFFFAOYSA-N	0	3	442.466	2.650	1	30		IFEFHN
CN1CCN(CCCn2c(CCc3ccccc3)nc3cc(/C=C/C(=O)NO)ccc32)CC1	ZINC000038335459	563097515	/nfs/dbraw/zinc/09/75/15/563097515.db2.gz	MYQSRLPEWMYXIC-JLHYYAGUSA-N	0	3	447.583	2.978	1	30		IFEFHN
CCOC(=O)/C=C/c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C	ZINC000095591443	563190293	/nfs/dbraw/zinc/19/02/93/563190293.db2.gz	OYVWHFRDNREIIJ-APQOQPOSSA-N	0	3	427.497	2.594	1	30		IFEFHN
C[C@@H](CO)N1C[C@H](C)[C@H](CN(C)C)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O	ZINC000095714487	563194377	/nfs/dbraw/zinc/19/43/77/563194377.db2.gz	FHGDTQUUOJREOP-YDHSSHFGSA-N	0	3	448.629	2.949	1	30		IFEFHN
N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5c(c4)C[C@H](C(N)=O)O5)CC3)c2c1	ZINC000013582554	562994779	/nfs/dbraw/zinc/99/47/79/562994779.db2.gz	URVHPPHCKCBHLS-RUZDIDTESA-N	0	3	443.551	2.973	1	30		IFEFHN
CC(C)(CC(=O)NCCc1ccc(Cl)c(Cl)c1)NCC(=O)N1CCC[C@H]1C#N	ZINC000036310900	563092671	/nfs/dbraw/zinc/09/26/71/563092671.db2.gz	AIIBJXVJEZDHSD-HNNXBMFYSA-N	0	3	425.360	2.925	1	30		IFEFHN
C/N=C(/SCc1ccccc1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1	ZINC000045349417	563132077	/nfs/dbraw/zinc/13/20/77/563132077.db2.gz	URCGCLUKNULOKJ-FMQUCBEESA-N	0	3	434.543	2.820	1	30		IFEFHN
CC(C)C[C@H](NC(=O)c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(=O)NCC#N	ZINC000040934480	563112461	/nfs/dbraw/zinc/11/24/61/563112461.db2.gz	BMZLFTIZKLRANQ-QHCPKHFHSA-N	0	3	433.556	2.547	1	30		IFEFHN
COC(=O)/C(C)=C/c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CCN1C	ZINC000095588663	563189433	/nfs/dbraw/zinc/18/94/33/563189433.db2.gz	NWZKJSBMTRQFIP-LJVGLYSRSA-N	0	3	427.497	2.594	1	30		IFEFHN
CC#CCn1c(=O)c2c(ccn2Cc2ccc3ccccc3n2)nc1N1CCC[C@@H](N)C1	ZINC000095604945	563193878	/nfs/dbraw/zinc/19/38/78/563193878.db2.gz	VEPDLGSWJNNAKC-LJQANCHMSA-N	0	3	426.524	2.745	1	30		IFEFHN
CCCC#Cc1ccc2c(c1)O[C@H](CN(C)CCC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095605392	563193978	/nfs/dbraw/zinc/19/39/78/563193978.db2.gz	QHWLIZCWAQDHMN-XQBPLPMBSA-N	0	3	436.618	2.949	1	30		IFEFHN
C=CC[C@@H](C(=O)N1CCn2c(nnc2C(F)(F)F)C1)[C@H](N)Cc1cc(F)c(F)cc1F	ZINC000014959011	563016001	/nfs/dbraw/zinc/01/60/01/563016001.db2.gz	IBMCNISGWCTXGJ-IAQYHMDHSA-N	0	3	447.383	2.819	1	30		IFEFHN
N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)C(F)(F)F)C1)Cc1cc(F)ccc1F	ZINC000028108841	563050817	/nfs/dbraw/zinc/05/08/17/563050817.db2.gz	VUTIVMAWRPGHLK-LLVKDONJSA-N	0	3	439.335	2.513	1	30		IFEFHN
CCS(=O)(=O)N1CCCCN2[C@H](CO)[C@H](c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1	ZINC000095874031	563194698	/nfs/dbraw/zinc/19/46/98/563194698.db2.gz	NRNIUUYALMVCJX-WXFUMESZSA-N	0	3	439.581	2.799	1	30		IFEFHN
CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@H](c1ccc(-c3cccc(C#N)c3)cc1)[C@H]2CO	ZINC000095874032	563194754	/nfs/dbraw/zinc/19/47/54/563194754.db2.gz	NRNIUUYALMVCJX-VXNXHJTFSA-N	0	3	439.581	2.799	1	30		IFEFHN
CSc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1	ZINC000013863875	563013420	/nfs/dbraw/zinc/01/34/20/563013420.db2.gz	FPBHGUQIJSLDCS-IBGZPJMESA-N	0	3	432.553	2.924	1	30		IFEFHN
CN(C[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F)c1ccc(C#N)cn1	ZINC000043063039	563117734	/nfs/dbraw/zinc/11/77/34/563117734.db2.gz	XEFAKHLQYOJTSO-SJORKVTESA-N	0	3	431.462	2.758	1	30		IFEFHN
CCS(=O)(=O)N1CCCCN2[C@@H](C1)[C@@H](c1ccc(-c3cccc(C#N)c3)cc1)[C@H]2CO	ZINC000095874033	563194784	/nfs/dbraw/zinc/19/47/84/563194784.db2.gz	NRNIUUYALMVCJX-RBZQAINGSA-N	0	3	439.581	2.799	1	30		IFEFHN
N#C[C@@H]1C[C@@H]2C[C@@H]2N1C(=O)[C@@H]1C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)CN1	ZINC000014948913	563015600	/nfs/dbraw/zinc/01/56/00/563015600.db2.gz	NQAJFLKXOPAIAR-XTFGJOLRSA-N	0	3	442.519	2.769	1	30		IFEFHN
CN(/C(=N\O)c1cccnc1Oc1cccc(N2CCOCC2)c1)C1CCN(C)CC1	ZINC000072184562	563167869	/nfs/dbraw/zinc/16/78/69/563167869.db2.gz	ZWBFHRGMVAPCAO-LVWGJNHUSA-N	0	3	425.533	2.872	1	30		IFEFHN
CC#CCn1c(=O)c2c(ccn2Cc2ccnc3ccccc23)nc1N1CCC[C@@H](N)C1	ZINC000095602913	563193275	/nfs/dbraw/zinc/19/32/75/563193275.db2.gz	CNEYLOBVMXENIE-LJQANCHMSA-N	0	3	426.524	2.745	1	30		IFEFHN
Cc1cc(COc2ccc(C(=O)NC3(CC(=O)N[O-])CC[NH2+]CC3)cc2)c2ccccc2n1	ZINC000034355011	563086212	/nfs/dbraw/zinc/08/62/12/563086212.db2.gz	BODLESUVCQEUII-UHFFFAOYSA-N	0	3	448.523	2.870	1	30	in-vitro	IFEFHN
CCS(=O)(=O)N1CCCCN2[C@@H](CO)[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1	ZINC000095599148	563192367	/nfs/dbraw/zinc/19/23/67/563192367.db2.gz	GTXMDGHBTNSPFJ-TZRRMPRUSA-N	0	3	439.581	2.799	1	30		IFEFHN
Cc1cc(COc2ccc(NC(=O)[C@H]3C[NH2+]CC[C@@H]3C(=O)N[O-])cc2)c2ccccc2n1	ZINC000013587727	562995792	/nfs/dbraw/zinc/99/57/92/562995792.db2.gz	BZSVSBCWCXTKOM-SFTDATJTSA-N	0	3	434.496	2.792	1	30		IFEFHN
COc1ccc2c(c1)/C(=N\OCCN(C)C)c1c-2c(N2CCNCC2)nc2ccccc12	ZINC000029055460	563073412	/nfs/dbraw/zinc/07/34/12/563073412.db2.gz	KBUNXEFDKFVTOH-ZZIIXHQDSA-N	0	3	431.540	2.964	1	30		IFEFHN
CC(C)N1C(=O)C(=O)N=C1NC(=NCCN1CCCC1)Nc1ccc(Cl)c(Cl)c1	ZINC000066079796	563157905	/nfs/dbraw/zinc/15/79/05/563157905.db2.gz	OZGLZRQKRUMHOU-UHFFFAOYSA-N	0	3	439.347	2.580	1	30		IFEFHN
CC#CCn1c(=O)c2c(ccn2Cc2ccc3ccc(F)cc3n2)nc1N1CCC[C@@H](N)C1	ZINC000095601825	563192948	/nfs/dbraw/zinc/19/29/48/563192948.db2.gz	ZWUFOBUIJVFUOB-LJQANCHMSA-N	0	3	444.514	2.884	1	30		IFEFHN
C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)C)Oc2cc(C#CC3CCCCC3)ccc2S1(=O)=O	ZINC000095714494	563194385	/nfs/dbraw/zinc/19/43/85/563194385.db2.gz	FHGDTQUUOJREOP-SFYKDHMMSA-N	0	3	448.629	2.949	1	30		IFEFHN
NN=C(N)c1ccc2c(c1)C1(CO2)CCN(C(=O)c2ccc(C#Cc3ccccc3)o2)CC1	ZINC000029126538	563074669	/nfs/dbraw/zinc/07/46/69/563074669.db2.gz	UKPJDSIWDIDAMT-UHFFFAOYSA-N	0	3	440.503	2.825	1	30		IFEFHN
Cc1cc(COc2ccc(C(=O)NCC3(C(=O)N[O-])CC[NH2+]CC3)cc2)c2ccccc2n1	ZINC000036351982	563093439	/nfs/dbraw/zinc/09/34/39/563093439.db2.gz	SKOOTXQZWQKIPT-UHFFFAOYSA-N	0	3	448.523	2.727	1	30		IFEFHN
COc1ccc(NC(=O)[C@H](Cc2ccc(OCC(=O)NO)cc2)NCc2ccccc2)cc1	ZINC000072176979	563165857	/nfs/dbraw/zinc/16/58/57/563165857.db2.gz	VFNKUAGUHZZXCL-QHCPKHFHSA-N	0	3	449.507	2.919	1	30		IFEFHN