smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c(C(=O)Nc2ccc3c(c2)OCCO3)oc2c1C(=NNC(N)=[NH2+])CCC2	ZINC000040825023	205072677	/nfs/dbraw/zinc/07/26/77/205072677.db2.gz	VAPHFJWFAUWLQK-FSJBWODESA-N	1	1	383.408	2.135	10	30		GEEEMO
COc1ccc(OC)c(NC(=O)c2oc3c(c2C)C(=NNC(N)=[NH2+])CCC3)c1	ZINC000040824752	205072782	/nfs/dbraw/zinc/07/27/82/205072782.db2.gz	YGNBNSHXLAFTFY-FSJBWODESA-N	1	1	385.424	2.381	10	30		GEEEMO
C[NH+]=C(NC[C@@H]1CCCN1C)N[C@@H]1CCN(c2ccc(Br)cc2)C1	ZINC000262912642	645648262	/nfs/dbraw/zinc/64/82/62/645648262.db2.gz	JYSXRLVIDYHRDP-WBVHZDCISA-N	1	1	394.361	2.287	10	30		GEEEMO
C[C@@H]1C[N@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000155216941	531666629	/nfs/dbraw/zinc/66/66/29/531666629.db2.gz	XUDBOGOVTKLADJ-BXUZGUMPSA-N	1	1	384.299	2.178	10	30		GEEEMO
CC(C)[N@@H+]1C[C@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)[C@@H](C)C1	ZINC000155255323	531669092	/nfs/dbraw/zinc/66/90/92/531669092.db2.gz	FVIUYVZHCGJAIW-NHYWBVRUSA-N	1	1	386.315	2.328	10	30		GEEEMO
C=CCON1C(=O)C[C@H](C(=O)OC)C12CC[NH+](Cc1c(F)cccc1F)CC2	ZINC000072131750	518997446	/nfs/dbraw/zinc/99/74/46/518997446.db2.gz	ZHJHWWPQKNLPSU-OAHLLOKOSA-N	1	1	394.418	2.439	10	30		GEEEMO
C=CCON1C(=O)C[C@H](C(=O)OC)C12CC[NH+](Cc1cc(F)cc(F)c1)CC2	ZINC000072150342	518998351	/nfs/dbraw/zinc/99/83/51/518998351.db2.gz	HQCDDECHCWBUBW-QGZVFWFLSA-N	1	1	394.418	2.439	10	30		GEEEMO
CC12CN3CC(C[N@@H+](C1)CC3)/C2=N\NC(=S)Nc1ccc(F)c(Cl)c1	ZINC000103535580	520789760	/nfs/dbraw/zinc/78/97/60/520789760.db2.gz	IXJJNHPKYOXBFJ-RCCKNPSSSA-N	1	1	381.908	2.389	10	30		GEEEMO
C[NH+]=C(NC[C@@H]1CCCN1C)N[C@H]1CCN(c2ccc(Br)cc2)C1	ZINC000262912635	645648246	/nfs/dbraw/zinc/64/82/46/645648246.db2.gz	JYSXRLVIDYHRDP-RDJZCZTQSA-N	1	1	394.361	2.287	10	30		GEEEMO
C=CCC[C@H](O)C[N@H+](CCN1CCOCC1)Cc1ccc(OC)c(OC)c1	ZINC000036095587	570535015	/nfs/dbraw/zinc/53/50/15/570535015.db2.gz	BZFWUPUHQMVRPH-IBGZPJMESA-N	1	1	378.513	2.165	10	30		GEEEMO
C=C(Br)CNC(=O)N1CCC[N@@H+](Cc2cnn(CCC)c2)CC1	ZINC000119868532	643576496	/nfs/dbraw/zinc/57/64/96/643576496.db2.gz	BAVDTIIQUOIIBP-UHFFFAOYSA-N	1	1	384.322	2.419	10	30		GEEEMO
C=C(Br)CNC(=O)N1CCC[N@H+](Cc2cnn(CCC)c2)CC1	ZINC000119868532	643576502	/nfs/dbraw/zinc/57/65/02/643576502.db2.gz	BAVDTIIQUOIIBP-UHFFFAOYSA-N	1	1	384.322	2.419	10	30		GEEEMO
C=C[C@@H]1C[N@@H+]2CC[C@@]3(c4ccccc4NC3=O)[C@@H]2C[C@H]1/C(=C\OC)C(=O)OC	ZINC000255988708	206284039	/nfs/dbraw/zinc/28/40/39/206284039.db2.gz	MUVGVMUWMAGNSY-VSTIRTDWSA-N	1	1	382.460	2.476	10	30		GEEEMO
C[C@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000246734026	645491290	/nfs/dbraw/zinc/49/12/90/645491290.db2.gz	XUDBOGOVTKLADJ-FZMZJTMJSA-N	1	1	384.299	2.178	10	30		GEEEMO
C[NH+]=C(NC[C@@H]1CCCN1C)N[C@@H]1CCN(c2ccccc2Br)C1	ZINC000262773531	645645511	/nfs/dbraw/zinc/64/55/11/645645511.db2.gz	KJZXOUMDTKFCEF-CABCVRRESA-N	1	1	394.361	2.287	10	30		GEEEMO
C=CCC[C@@H](O)C[N@H+](CCN1CCOCC1)Cc1ccc(OC)c(OC)c1	ZINC000036095585	570535038	/nfs/dbraw/zinc/53/50/38/570535038.db2.gz	BZFWUPUHQMVRPH-LJQANCHMSA-N	1	1	378.513	2.165	10	30		GEEEMO
C=CCON1C(=O)C[C@@H](C(=O)OC)C12CC[NH+](Cc1cc(F)ccc1F)CC2	ZINC000072149316	518996424	/nfs/dbraw/zinc/99/64/24/518996424.db2.gz	RIMNEPNRIUOCSC-INIZCTEOSA-N	1	1	394.418	2.439	10	30		GEEEMO
C=CCN1CC[C@@]2(CN(C(=O)c3cc(F)ccc3F)CC[N@@H+]2C)CCC1=O	ZINC000095370453	518867867	/nfs/dbraw/zinc/86/78/67/518867867.db2.gz	VDRACPDTTOIFFR-HXUWFJFHSA-N	1	1	377.435	2.290	10	30		GEEEMO
C=CCON1C(=O)C[C@@H](C(=O)OC)C12CC[NH+](Cc1cc(F)cc(F)c1)CC2	ZINC000072150341	518996308	/nfs/dbraw/zinc/99/63/08/518996308.db2.gz	HQCDDECHCWBUBW-KRWDZBQOSA-N	1	1	394.418	2.439	10	30		GEEEMO
C=CCN1CC[C@]2(CN(C(=O)c3cc(F)ccc3F)CC[N@@H+]2C)CCC1=O	ZINC000095370452	518866884	/nfs/dbraw/zinc/86/68/84/518866884.db2.gz	VDRACPDTTOIFFR-FQEVSTJZSA-N	1	1	377.435	2.290	10	30		GEEEMO
C=CCN1CC[C@]2(CN(Cc3cn4ccc(C)cc4n3)CC[N@@H+]2C)CCC1=O	ZINC000092001555	518870768	/nfs/dbraw/zinc/87/07/68/518870768.db2.gz	FXUKAFVFUPXPAQ-QFIPXVFZSA-N	1	1	381.524	2.327	10	30		GEEEMO
C=CCON1C(=O)C[C@@H](C(=O)OC)C12CC[NH+](Cc1c(F)cccc1F)CC2	ZINC000072131749	518995149	/nfs/dbraw/zinc/99/51/49/518995149.db2.gz	ZHJHWWPQKNLPSU-HNNXBMFYSA-N	1	1	394.418	2.439	10	30		GEEEMO
C[NH+]=C(NC[C@@H]1CCCN1C)N[C@H]1CCN(c2ccccc2Br)C1	ZINC000262773532	645645194	/nfs/dbraw/zinc/64/51/94/645645194.db2.gz	KJZXOUMDTKFCEF-GJZGRUSLSA-N	1	1	394.361	2.287	10	30		GEEEMO
C=CC[NH+](CC=C)[C@@H]1CCc2c(c(C(=O)N3CCCN(C)CC3)nn2CC)C1	ZINC000014532176	209166547	/nfs/dbraw/zinc/16/65/47/209166547.db2.gz	DKHZOKOBSLPSLM-GOSISDBHSA-N	1	1	385.556	2.212	10	30		GEEEMO
C=C(Br)CNC(=O)N1CCC([N@H+](C)CC(=O)OC(C)(C)C)CC1	ZINC000192240553	645198904	/nfs/dbraw/zinc/19/89/04/645198904.db2.gz	BYRAFQROSKDUAJ-UHFFFAOYSA-N	1	1	390.322	2.343	10	30		GEEEMO
C=C(Br)CNC(=O)N1CCC([N@@H+](C)CC(=O)OC(C)(C)C)CC1	ZINC000192240553	645198909	/nfs/dbraw/zinc/19/89/09/645198909.db2.gz	BYRAFQROSKDUAJ-UHFFFAOYSA-N	1	1	390.322	2.343	10	30		GEEEMO
CC(C)[N@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)C1	ZINC000155255209	531667699	/nfs/dbraw/zinc/66/76/99/531667699.db2.gz	FVIUYVZHCGJAIW-ABAIWWIYSA-N	1	1	386.315	2.328	10	30		GEEEMO
CC(C)[N@H+]1C[C@@H](C)[C@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)C1	ZINC000246169396	532531520	/nfs/dbraw/zinc/53/15/20/532531520.db2.gz	FVIUYVZHCGJAIW-IAQYHMDHSA-N	1	1	386.315	2.328	10	30		GEEEMO
C=C[C@@H]1C[N@@H+]2CC[C@@]3(c4ccccc4NC3=O)[C@@H]2C[C@H]1/C(=C/OC)C(=O)OC	ZINC000255988706	212136990	/nfs/dbraw/zinc/13/69/90/212136990.db2.gz	MUVGVMUWMAGNSY-GMEDPQTISA-N	1	1	382.460	2.476	10	30		GEEEMO
C[C@@H]1C[N@H+]2CCC[C@H]2CN1S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000246734035	645491331	/nfs/dbraw/zinc/49/13/31/645491331.db2.gz	XUDBOGOVTKLADJ-RISCZKNCSA-N	1	1	384.299	2.178	10	30		GEEEMO
CC(C)[N@H+]1C[C@H](C)[C@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)C1	ZINC000246169399	532532641	/nfs/dbraw/zinc/53/26/41/532532641.db2.gz	FVIUYVZHCGJAIW-XHDPSFHLSA-N	1	1	386.315	2.328	10	30		GEEEMO
CC(C)C12CN3CC(C[N@@H+](C1)CC3)/C2=N\NC(=S)N[C@@H](C)c1ccccc1	ZINC000020468432	519559041	/nfs/dbraw/zinc/55/90/41/519559041.db2.gz	OFWAPYSLHCQOPC-SZXFBZADSA-N	1	1	385.581	2.471	10	30		GEEEMO
C[C@H]1C[N@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000155217048	531666239	/nfs/dbraw/zinc/66/62/39/531666239.db2.gz	XUDBOGOVTKLADJ-SMDDNHRTSA-N	1	1	384.299	2.178	10	30		GEEEMO
C=CC[NH+](CC=C)[C@H]1CCc2c(c(C(=O)N3CCCN(C)CC3)nn2CC)C1	ZINC000014532175	212097555	/nfs/dbraw/zinc/09/75/55/212097555.db2.gz	DKHZOKOBSLPSLM-SFHVURJKSA-N	1	1	385.556	2.212	10	30		GEEEMO
C=CCON1C(=O)C[C@H](C(=O)OC)C12CC[NH+](Cc1cc(F)ccc1F)CC2	ZINC000072149317	518998543	/nfs/dbraw/zinc/99/85/43/518998543.db2.gz	RIMNEPNRIUOCSC-MRXNPFEDSA-N	1	1	394.418	2.439	10	30		GEEEMO