smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=[NH2+])Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)[O-])Cc3ccccc3)cc21	ZINC000014960756	563016097	/nfs/dbraw/zinc/01/60/97/563016097.db2.gz	ISCSYIIAJTXZIG-UHFFFAOYSA-N	0	1	447.904	2.069	1	30		IEEFMN
Cc1cc(COc2ccc(C(=O)N[C@@H]3CN(C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000029129140	563075353	/nfs/dbraw/zinc/07/53/53/563075353.db2.gz	MUYREESVDCFSSL-RBBKRZOGSA-N	0	1	434.496	2.288	1	30		IEEFMN
Cc1ccc(NC(=O)C2C(=O)N(c3ccc(C)c(C)c3)C(=O)/C2=N\NC(N)=S)cc1C	ZINC000102969756	557311087	/nfs/dbraw/zinc/31/10/87/557311087.db2.gz	ZVYPPMGYVRQINL-ATAOFQGQSA-N	0	1	437.525	2.238	1	30		IEEFMN
CN(C)c1cc(N2CCOCC2)ncc1C#Cc1ncnc(N)c1-c1ccc2c(c1)OCO2	ZINC000028646604	563060765	/nfs/dbraw/zinc/06/07/65/563060765.db2.gz	WBCZNAJOXXLCKM-UHFFFAOYSA-N	0	1	444.495	2.152	1	30		IEEFMN
CSc1ncccc1C(=O)N1CC[C@@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O	ZINC000040979180	563115474	/nfs/dbraw/zinc/11/54/74/563115474.db2.gz	HPUWDQDUZQWGIJ-HXUWFJFHSA-N	0	1	446.536	2.451	1	30		IEEFMN
COc1ccc(Cn2cc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)cc3)nn2)cc1	ZINC000096283307	563197178	/nfs/dbraw/zinc/19/71/78/563197178.db2.gz	UKJWYWFYJMPGDZ-UNMCSNQZSA-N	0	1	430.512	2.386	1	30		IEEFMN
Cc1ccc(NC(=O)C2C(=O)N(c3ccc(C)c(C)c3)C(=O)/C2=N\NC(N)=S)cc1C	ZINC000102969754	525217628	/nfs/dbraw/zinc/21/76/28/525217628.db2.gz	ZVYPPMGYVRQINL-AJHWWFRHSA-N	0	1	437.525	2.238	1	30		IEEFMN
COC(=O)CCCC(=O)Nc1ccc(NC(=O)[C@@H](N)CS)cc1C(=O)c1ccccc1	ZINC000013863774	563013378	/nfs/dbraw/zinc/01/33/78/563013378.db2.gz	VLBAARFKMAPXLO-KRWDZBQOSA-N	0	1	443.525	2.395	1	30		IEEFMN
CC(C)C(=O)Nc1cccc(N2CCN(CCCN3CC(=O)N4CCC[C@H]4C3=O)CC2)c1	ZINC000013861480	563012695	/nfs/dbraw/zinc/01/26/95/563012695.db2.gz	MUECEXHMGCXDKA-NRFANRHFSA-N	0	1	441.576	2.276	1	30		IEEFMN
CN1CCC(c2c3c(c(O)cc2O)C(=O)/C(=C/c2ccc(S(N)(=O)=O)cc2)O3)CC1	ZINC000003814433	562938452	/nfs/dbraw/zinc/93/84/52/562938452.db2.gz	GOWOIXBMOFKIQJ-YVLHZVERSA-N	0	1	430.482	2.171	1	30		IEEFMN
N#Cc1c[n-]c(C(=O)Nc2ccc(C3CC[NH2+]CC3)cc2C2=CCS(=O)(=O)CC2)n1	ZINC000029046720	563072627	/nfs/dbraw/zinc/07/26/27/563072627.db2.gz	IRZATOLKYBKBAO-UHFFFAOYSA-N	0	1	425.514	2.203	1	30		IEEFMN
CO/N=C/Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C[C@@H]4CCC[N@H+](C)[C@@H]4C3)c(F)c21	ZINC000026953895	563038172	/nfs/dbraw/zinc/03/81/72/563038172.db2.gz	MBYRPETUTXKTBS-HQKBAFDCSA-N	0	1	434.443	2.141	1	30		IEEFMN
CO/N=C/Cn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3C[C@@H]4CCC[N@@H+](C)[C@@H]4C3)c(F)c21	ZINC000026953895	563038173	/nfs/dbraw/zinc/03/81/73/563038173.db2.gz	MBYRPETUTXKTBS-HQKBAFDCSA-N	0	1	434.443	2.141	1	30		IEEFMN
CS(=O)(=O)ONC(=N)CCCCCCCCCCCCC(=N)NOS(C)(=O)=O	ZINC000049867661	563140405	/nfs/dbraw/zinc/14/04/05/563140405.db2.gz	YDMXVZMILUDQPW-UHFFFAOYSA-N	0	1	442.604	2.374	1	30		IEEFMN
N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3ccc[nH]c3=S)C2=O)cc1	ZINC000040940223	563113440	/nfs/dbraw/zinc/11/34/40/563113440.db2.gz	JWLQSWJBHJDZPV-IBGZPJMESA-N	0	1	432.509	2.018	1	30		IEEFMN
CSc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O	ZINC000040979178	563115507	/nfs/dbraw/zinc/11/55/07/563115507.db2.gz	HPUWDQDUZQWGIJ-FQEVSTJZSA-N	0	1	446.536	2.451	1	30		IEEFMN
COC[C@H]1OC(=O)C(CN)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)C(=O)CC[C@@H]34)[C@]21C	ZINC000013746968	563004178	/nfs/dbraw/zinc/00/41/78/563004178.db2.gz	DHQJROWPLUTZEZ-QAIWCSMKSA-N	0	1	445.468	2.469	1	30		IEEFMN
COC(=O)CCC(=O)Nc1ccc(NC(=O)[C@@H](N)CS)cc1C(=O)c1ccccc1	ZINC000013863772	563013341	/nfs/dbraw/zinc/01/33/41/563013341.db2.gz	WILRFONHDMUNTR-INIZCTEOSA-N	0	1	429.498	2.005	1	30		IEEFMN
CCC1([C@H](N)C(=O)N2[C@H]3C[C@H]3C[C@H]2C#N)CCN(C(=O)c2ccc3cnccc3n2)CC1	ZINC000095592602	563190574	/nfs/dbraw/zinc/19/05/74/563190574.db2.gz	VPKFOKGKKMTOSN-SQBLYHGDSA-N	0	1	432.528	2.102	1	30		IEEFMN
N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1	ZINC000026672039	563035364	/nfs/dbraw/zinc/03/53/64/563035364.db2.gz	WRIKHSUROHUSSR-LADGPHEKSA-N	0	1	441.535	2.028	1	30		IEEFMN
N#Cc1c[nH]c(C(=O)Nc2ccc(C3CNS(=O)(=O)NC3)cc2C2=CCCCC2)n1	ZINC000053295907	563141855	/nfs/dbraw/zinc/14/18/55/563141855.db2.gz	RTFRCHRKGODPBC-UHFFFAOYSA-N	0	1	426.502	2.012	1	30		IEEFMN
O=C1c2[nH]cnc2C(=O)C2=C1NCCC21C=C(Br)C(=O)C(Br)=C1	ZINC000001644216	562923647	/nfs/dbraw/zinc/92/36/47/562923647.db2.gz	XRCFQKKSALLZAF-UHFFFAOYSA-N	0	1	439.063	2.163	1	30		IEEFMN
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(C#N)cn4)cc[nH]c3=O)nc21	ZINC000029040935	563072054	/nfs/dbraw/zinc/07/20/54/563072054.db2.gz	AIDPYGNJDVIIOF-UHFFFAOYSA-N	0	1	444.499	2.244	1	30		IEEFMN
COc1ccc(-c2n[nH]cc2C=Nn2c(C)nn(CN3CCN(C)CC3)c2=S)cc1	ZINC000043061774	563117644	/nfs/dbraw/zinc/11/76/44/563117644.db2.gz	QFAXQKMKTAQXNJ-LPYMAVHISA-N	0	1	426.550	2.208	1	30		IEEFMN
COc1cccc(Cn2cc(-c3ccc(C[C@H](N)C(=O)N4CCC[C@H]4C#N)cc3)nn2)c1	ZINC000096283308	563197209	/nfs/dbraw/zinc/19/72/09/563197209.db2.gz	BJYKLLNVBIHROA-UNMCSNQZSA-N	0	1	430.512	2.386	1	30		IEEFMN
N#CCc1ccc(N2CC[NH+](CCn3c([O-])nc4c5ccccc5[nH]c4c3=O)CC2)cc1	ZINC000013523158	562991447	/nfs/dbraw/zinc/99/14/47/562991447.db2.gz	WLWSNVBUVBRFDK-UHFFFAOYSA-N	0	1	428.496	2.472	1	30		IEEFMN
CCCNC(=O)c1ccccc1N1CCN(CCCN2C(=O)[C@@H]3CCCN3C2=O)CC1	ZINC000013861465	563012671	/nfs/dbraw/zinc/01/26/71/563012671.db2.gz	ISCJYNJGFIYUPS-FQEVSTJZSA-N	0	1	427.549	2.340	1	30		IEEFMN
NC(=[NH2+])Nc1ncc(Cl)c2ccc(S(=O)(=O)N(CC(=O)[O-])CC3CCCC3)cc21	ZINC000014960760	563016053	/nfs/dbraw/zinc/01/60/53/563016053.db2.gz	ZXCUCSAPANYTAE-UHFFFAOYSA-N	0	1	439.925	2.059	1	30		IEEFMN
C=C1N=C(C)C(C(=O)OC)[C@@H](c2ccccc2OCc2no[n+]([O-])c2C#N)C1C(=O)OC	ZINC000027626104	563044636	/nfs/dbraw/zinc/04/46/36/563044636.db2.gz	CMZPPYNGVLTZLM-ZMESVYRVSA-N	0	1	440.412	2.180	1	30		IEEFMN
N#Cc1cccnc1N1CCN(CCCCN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)CC1	ZINC000029308527	563077489	/nfs/dbraw/zinc/07/74/89/563077489.db2.gz	LNWAITLAZHDAIV-UHFFFAOYSA-N	0	1	434.456	2.060	1	30		IEEFMN
N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C(=O)c3ccc[nH]c3=S)C2=O)cc1	ZINC000040940225	563113446	/nfs/dbraw/zinc/11/34/46/563113446.db2.gz	JWLQSWJBHJDZPV-LJQANCHMSA-N	0	1	432.509	2.018	1	30		IEEFMN
C[N+](C)(C)[C@H](Cc1cc(Br)c(O)c(I)c1)C(=O)[O-]	ZINC000095560174	563182120	/nfs/dbraw/zinc/18/21/20/563182120.db2.gz	JRMILWBTUZMVEQ-SNVBAGLBSA-O	0	1	429.072	2.461	1	30		IEEFMN
O=C(NO)[C@H]1C[C@H](N2CCCC2)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1	ZINC000013835753	563012260	/nfs/dbraw/zinc/01/22/60/563012260.db2.gz	ITNSNSYBFZWVPE-OXJNMPFZSA-N	0	1	431.514	2.212	1	30		IEEFMN
O=C(NCCN1CCOCC1)c1nc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)[nH]1	ZINC000004836250	562943619	/nfs/dbraw/zinc/94/36/19/562943619.db2.gz	YLFZKANLUFOXCY-ZTKZIYFRSA-N	0	1	446.511	2.325	1	30		IEEFMN
CCCNC(=O)c1ccccc1N1CCN(CCCN2C(=O)[C@H]3CCCN3C2=O)CC1	ZINC000013861466	563012714	/nfs/dbraw/zinc/01/27/14/563012714.db2.gz	ISCJYNJGFIYUPS-HXUWFJFHSA-N	0	1	427.549	2.340	1	30		IEEFMN
COc1ccccc1Cn1cc(-c2ccc(C[C@H](N)C(=O)N3CCC[C@H]3C#N)cc2)nn1	ZINC000096283309	563197166	/nfs/dbraw/zinc/19/71/66/563197166.db2.gz	IKPSTJUNXQLLLI-SFTDATJTSA-N	0	1	430.512	2.386	1	30		IEEFMN
O=C(NO)[C@H]1C[C@H](N2CCCC2)CN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1	ZINC000013835752	563012223	/nfs/dbraw/zinc/01/22/23/563012223.db2.gz	IIDUBAKXXSWORH-OXJNMPFZSA-N	0	1	449.504	2.351	1	30		IEEFMN
CC(C)C(=O)Nc1cccc(N2CCN(CCCN3CC(=O)N4CCC[C@@H]4C3=O)CC2)c1	ZINC000013861479	563012716	/nfs/dbraw/zinc/01/27/16/563012716.db2.gz	MUECEXHMGCXDKA-OAQYLSRUSA-N	0	1	441.576	2.276	1	30		IEEFMN
C=C1N=C(C)C(C(=O)OC)[C@@H](c2ccccc2OCc2c(C#N)no[n+]2[O-])C1C(=O)OC	ZINC000027620005	563044474	/nfs/dbraw/zinc/04/44/74/563044474.db2.gz	HDMJNXWPNBWSHH-ZMESVYRVSA-N	0	1	440.412	2.180	1	30		IEEFMN