smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCn1c2cc(OC)ccc2cc(C[NH2+]CCCn2cc[nH+]c2)c1=O	ZINC000012242436	539550945	/nfs/dbraw/zinc/55/09/45/539550945.db2.gz	VWQOPJNBYVCGOR-UHFFFAOYSA-N	2	2	350.422	2.020	50	30		FEEALP
C=CCN1CC[C@]2(CN(Cc3c[nH+]c(CCCC)[nH]3)CC[N@@H+]2C)CCC1=O	ZINC000095368915	518869834	/nfs/dbraw/zinc/86/98/34/518869834.db2.gz	QAOZYIDFCYNACC-NRFANRHFSA-N	2	2	373.545	2.437	50	30		FEEALP
C=CCN1CC[C@]2(CN(Cc3c[nH+]c(CCCC)[nH]3)CC[N@H+]2C)CCC1=O	ZINC000095368915	518869841	/nfs/dbraw/zinc/86/98/41/518869841.db2.gz	QAOZYIDFCYNACC-NRFANRHFSA-N	2	2	373.545	2.437	50	30		FEEALP
C=CCN1CC[C@]2(CN(Cc3c[nH]c(CCCC)[nH+]3)CC[N@@H+]2C)CCC1=O	ZINC000095368915	518869846	/nfs/dbraw/zinc/86/98/46/518869846.db2.gz	QAOZYIDFCYNACC-NRFANRHFSA-N	2	2	373.545	2.437	50	30		FEEALP
C=CCN1CC[C@]2(CN(Cc3c[nH]c(CCCC)[nH+]3)CC[N@H+]2C)CCC1=O	ZINC000095368915	518869850	/nfs/dbraw/zinc/86/98/50/518869850.db2.gz	QAOZYIDFCYNACC-NRFANRHFSA-N	2	2	373.545	2.437	50	30		FEEALP
COc1nccc(N2CCC(c3[nH+]ccn3CC[NH+](C)C)CC2)c1C#N	ZINC000091441442	537145083	/nfs/dbraw/zinc/14/50/83/537145083.db2.gz	INRJZBKKTOOBCD-UHFFFAOYSA-N	2	2	354.458	2.104	50	30		FEEALP
C=CCn1c2ccccc2nc1CN1CC[N@H+](C)C2(CC[NH+](C)CC2)C1	ZINC000067675461	541498093	/nfs/dbraw/zinc/49/80/93/541498093.db2.gz	UPNKTPUNGYEQCS-UHFFFAOYSA-N	2	2	353.514	2.434	50	30		FEEALP
C=CCn1c2ccccc2nc1CN1CC[N@@H+](C)C2(CC[NH+](C)CC2)C1	ZINC000067675461	541498097	/nfs/dbraw/zinc/49/80/97/541498097.db2.gz	UPNKTPUNGYEQCS-UHFFFAOYSA-N	2	2	353.514	2.434	50	30		FEEALP
C=CC[NH+](CC=C)Cc1cccc(OC[C@@H](O)C[NH+]2CCN(CC)CC2)c1	ZINC000020781977	539677667	/nfs/dbraw/zinc/67/76/67/539677667.db2.gz	WBIANEFNEFUAPP-NRFANRHFSA-N	2	2	373.541	2.238	50	30		FEEALP
Cn1c(Cn2cc[nH+]c2)nnc1[C@@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1	ZINC000095378809	209039228	/nfs/dbraw/zinc/03/92/28/209039228.db2.gz	FSOHKIPFDRHGLG-GOSISDBHSA-N	2	2	361.453	2.311	50	30		FEEALP
Cn1c(Cn2cc[nH+]c2)nnc1[C@@H]1CCC[N@@H+](Cc2cccc(C#N)c2)C1	ZINC000095378809	209039231	/nfs/dbraw/zinc/03/92/31/209039231.db2.gz	FSOHKIPFDRHGLG-GOSISDBHSA-N	2	2	361.453	2.311	50	30		FEEALP
C=CC[NH+](CC=C)Cc1cccc(OC[C@H](O)C[NH+]2CCN(CC)CC2)c1	ZINC000020781974	206747740	/nfs/dbraw/zinc/74/77/40/206747740.db2.gz	WBIANEFNEFUAPP-OAQYLSRUSA-N	2	2	373.541	2.238	50	30		FEEALP
C[C@@H]1C[N@@H+](CC2CC[NH+](CC(=O)Nc3cccc(C#N)c3)CC2)C[C@H](C)O1	ZINC000058227384	540835273	/nfs/dbraw/zinc/83/52/73/540835273.db2.gz	KXKVYXKHFKIGQI-CALCHBBNSA-N	2	2	370.497	2.318	50	30		FEEALP
C[C@@H]1C[N@H+](CC2CC[NH+](CC(=O)Nc3cccc(C#N)c3)CC2)C[C@H](C)O1	ZINC000058227384	540835276	/nfs/dbraw/zinc/83/52/76/540835276.db2.gz	KXKVYXKHFKIGQI-CALCHBBNSA-N	2	2	370.497	2.318	50	30		FEEALP
CC[C@@H]([NH2+]C1CCN(c2cc(C)[nH+]c(-c3ccccc3)n2)CC1)C(=O)NO	ZINC000096131373	132219702	/nfs/dbraw/zinc/21/97/02/132219702.db2.gz	HCUYPEPTHCZRAD-QGZVFWFLSA-N	2	2	369.469	2.294	50	30		FEEALP
CC[NH+](CC)CC[NH2+]C[C@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@@H]21	ZINC000020112201	220311969	/nfs/dbraw/zinc/31/19/69/220311969.db2.gz	USZGBQNPODHPSE-KFYPDWBNSA-N	2	2	364.530	2.443	50	30		FEEALP
Cn1c(Cn2cc[nH+]c2)nnc1[C@H]1CCC[N@H+](Cc2cccc(C#N)c2)C1	ZINC000095378810	542964614	/nfs/dbraw/zinc/96/46/14/542964614.db2.gz	FSOHKIPFDRHGLG-SFHVURJKSA-N	2	2	361.453	2.311	50	30		FEEALP
Cn1c(Cn2cc[nH+]c2)nnc1[C@H]1CCC[N@@H+](Cc2cccc(C#N)c2)C1	ZINC000095378810	542964616	/nfs/dbraw/zinc/96/46/16/542964616.db2.gz	FSOHKIPFDRHGLG-SFHVURJKSA-N	2	2	361.453	2.311	50	30		FEEALP
C[C@@H](C(=O)Nc1ccccc1C#N)[N@@H+]1CC[C@H](OCC[NH+]2CCCCC2)C1	ZINC000079105452	542500057	/nfs/dbraw/zinc/50/00/57/542500057.db2.gz	VGTPLZNXXXUSLG-HKUYNNGSSA-N	2	2	370.497	2.462	50	30		FEEALP
C[C@@H](C(=O)Nc1ccccc1C#N)[N@H+]1CC[C@H](OCC[NH+]2CCCCC2)C1	ZINC000079105452	542500061	/nfs/dbraw/zinc/50/00/61/542500061.db2.gz	VGTPLZNXXXUSLG-HKUYNNGSSA-N	2	2	370.497	2.462	50	30		FEEALP
CC(C)(O)C#Cc1ccc(C[NH+]2CCN([C@@H]3C[NH+]4CCC3CC4)CC2)s1	ZINC000065370564	210098672	/nfs/dbraw/zinc/09/86/72/210098672.db2.gz	FCYWDLNWTFQAHE-HXUWFJFHSA-N	2	2	373.566	2.082	50	30		FEEALP
Cn1c(Cn2cc[nH+]c2)nnc1C1CC[NH+](Cc2ccccc2C#N)CC1	ZINC000091680331	527072607	/nfs/dbraw/zinc/07/26/07/527072607.db2.gz	GYPRIMSFFBZBAZ-UHFFFAOYSA-N	2	2	361.453	2.311	50	30		FEEALP
C=CCC[C@H](C[NH+]1CCCC1)Oc1cc(C(=O)N2CC[NH+](C)CC2)ccn1	ZINC000067692639	541499795	/nfs/dbraw/zinc/49/97/95/541499795.db2.gz	HAJJYQGGXREQIT-LJQANCHMSA-N	2	2	372.513	2.279	50	30		FEEALP
C=C(C)CNC(=O)[C@H]1CCC[N@@H+](C2CC[NH+](Cc3ccncc3)CC2)C1	ZINC000011664916	518607319	/nfs/dbraw/zinc/60/73/19/518607319.db2.gz	NGSAEUQWMQZPHC-IBGZPJMESA-N	2	2	356.514	2.450	50	30		FEEALP
C=C(C)CNC(=O)[C@H]1CCC[N@H+](C2CC[NH+](Cc3ccncc3)CC2)C1	ZINC000011664916	518607324	/nfs/dbraw/zinc/60/73/24/518607324.db2.gz	NGSAEUQWMQZPHC-IBGZPJMESA-N	2	2	356.514	2.450	50	30		FEEALP
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@@H]1[C@H](C[NH2+]CCCn3cc[nH+]c3)C(=O)O[C@@H]1C2	ZINC000012663447	220016486	/nfs/dbraw/zinc/01/64/86/220016486.db2.gz	YPVNDGHUQSAIQK-WHHPXKAQSA-N	2	2	373.497	2.390	50	30		FEEALP
C=CCC[C@@H](C[NH+]1CCCC1)Oc1cc(C(=O)N2CC[NH+](C)CC2)ccn1	ZINC000067692637	221272563	/nfs/dbraw/zinc/27/25/63/221272563.db2.gz	HAJJYQGGXREQIT-IBGZPJMESA-N	2	2	372.513	2.279	50	30		FEEALP
OCCC#Cc1ccc(C[N@@H+]2CC[C@@H]([NH+]3CCCCCC3)[C@H](O)C2)cc1	ZINC000011754193	539535421	/nfs/dbraw/zinc/53/54/21/539535421.db2.gz	CFIGNDSCCQUQSD-FGZHOGPDSA-N	2	2	356.510	2.232	50	30		FEEALP
OCCC#Cc1ccc(C[N@H+]2CC[C@@H]([NH+]3CCCCCC3)[C@H](O)C2)cc1	ZINC000011754193	539535424	/nfs/dbraw/zinc/53/54/24/539535424.db2.gz	CFIGNDSCCQUQSD-FGZHOGPDSA-N	2	2	356.510	2.232	50	30		FEEALP
Cc1ccc(C#N)c(N2CC[N@@H+](C3CC[NH+](C(C)C)CC3)[C@H](CCO)C2)n1	ZINC000072478059	136149503	/nfs/dbraw/zinc/14/95/03/136149503.db2.gz	JWGGOOYYMQWEKB-HXUWFJFHSA-N	2	2	371.529	2.008	50	30		FEEALP
Cc1ccc(C#N)c(N2CC[N@H+](C3CC[NH+](C(C)C)CC3)[C@H](CCO)C2)n1	ZINC000072478059	136149504	/nfs/dbraw/zinc/14/95/04/136149504.db2.gz	JWGGOOYYMQWEKB-HXUWFJFHSA-N	2	2	371.529	2.008	50	30		FEEALP
Cn1c(Cn2cc[nH+]c2)nnc1[C@@H]1CCC[N@H+](Cc2ccc(C#N)cc2)C1	ZINC000091574370	527072353	/nfs/dbraw/zinc/07/23/53/527072353.db2.gz	CSQOFNRLOMXMNX-GOSISDBHSA-N	2	2	361.453	2.311	50	30		FEEALP
Cn1c(Cn2cc[nH+]c2)nnc1[C@@H]1CCC[N@@H+](Cc2ccc(C#N)cc2)C1	ZINC000091574370	527072357	/nfs/dbraw/zinc/07/23/57/527072357.db2.gz	CSQOFNRLOMXMNX-GOSISDBHSA-N	2	2	361.453	2.311	50	30		FEEALP
C=CCOc1ccccc1C[N@H+]1CCN(C2CC[NH+](C)CC2)[C@@H](CCO)C1	ZINC000019840003	220301455	/nfs/dbraw/zinc/30/14/55/220301455.db2.gz	HIRUFTJPSUKHAP-NRFANRHFSA-N	2	2	373.541	2.214	50	30		FEEALP
C=CCOc1ccccc1C[N@@H+]1CCN(C2CC[NH+](C)CC2)[C@@H](CCO)C1	ZINC000019840003	220301460	/nfs/dbraw/zinc/30/14/60/220301460.db2.gz	HIRUFTJPSUKHAP-NRFANRHFSA-N	2	2	373.541	2.214	50	30		FEEALP
Cn1c(C[NH+]2CCC(C#N)(c3ccccc3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1	ZINC000252570452	527052975	/nfs/dbraw/zinc/05/29/75/527052975.db2.gz	WTTIZZBPHPHNND-WOVMCDHWSA-N	2	2	350.470	2.077	50	30		FEEALP
C=C(C)CNc1nc(COCC)nc2c1CC[N@H+](Cc1c[nH+]c[nH]1)CC2	ZINC000072431536	541812511	/nfs/dbraw/zinc/81/25/11/541812511.db2.gz	PPQPCQFURMIWIN-UHFFFAOYSA-N	2	2	356.474	2.325	50	30		FEEALP
C=C(C)CNc1nc(COCC)nc2c1CC[N@@H+](Cc1c[nH+]c[nH]1)CC2	ZINC000072431536	541812512	/nfs/dbraw/zinc/81/25/12/541812512.db2.gz	PPQPCQFURMIWIN-UHFFFAOYSA-N	2	2	356.474	2.325	50	30		FEEALP
Cc1ccc(C#N)c(N2CC[N@@H+](C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)n1	ZINC000107006536	132240583	/nfs/dbraw/zinc/24/05/83/132240583.db2.gz	JWGGOOYYMQWEKB-FQEVSTJZSA-N	2	2	371.529	2.008	50	30		FEEALP
Cc1ccc(C#N)c(N2CC[N@H+](C3CC[NH+](C(C)C)CC3)[C@@H](CCO)C2)n1	ZINC000107006536	132240585	/nfs/dbraw/zinc/24/05/85/132240585.db2.gz	JWGGOOYYMQWEKB-FQEVSTJZSA-N	2	2	371.529	2.008	50	30		FEEALP
Cc1ccc(NC(=O)N2CC[NH+](C[C@@H]3CCC[N@@H+](C)C3)CC2)cc1C#N	ZINC000095502709	542975414	/nfs/dbraw/zinc/97/54/14/542975414.db2.gz	VULZVOLKFALDKF-QGZVFWFLSA-N	2	2	355.486	2.358	50	30		FEEALP
Cc1ccc(NC(=O)N2CC[NH+](C[C@@H]3CCC[N@H+](C)C3)CC2)cc1C#N	ZINC000095502709	542975416	/nfs/dbraw/zinc/97/54/16/542975416.db2.gz	VULZVOLKFALDKF-QGZVFWFLSA-N	2	2	355.486	2.358	50	30		FEEALP
C=C(C)CNC(=O)[C@@H]1CCC[N@@H+](C2CC[NH+](Cc3ccncc3)CC2)C1	ZINC000011664915	518607780	/nfs/dbraw/zinc/60/77/80/518607780.db2.gz	NGSAEUQWMQZPHC-LJQANCHMSA-N	2	2	356.514	2.450	50	30		FEEALP
C=C(C)CNC(=O)[C@@H]1CCC[N@H+](C2CC[NH+](Cc3ccncc3)CC2)C1	ZINC000011664915	518607785	/nfs/dbraw/zinc/60/77/85/518607785.db2.gz	NGSAEUQWMQZPHC-LJQANCHMSA-N	2	2	356.514	2.450	50	30		FEEALP
Cc1[nH+]c[nH]c1CN1C[C@H]2CC[C@H](C[N@H+]2Cc2ccc(C#CCO)s2)C1	ZINC000095379596	542964383	/nfs/dbraw/zinc/96/43/83/542964383.db2.gz	RJOWFCKLZFYQJM-DLBZAZTESA-N	2	2	370.522	2.220	50	30		FEEALP
Cc1[nH+]c[nH]c1CN1C[C@H]2CC[C@H](C[N@@H+]2Cc2ccc(C#CCO)s2)C1	ZINC000095379596	542964385	/nfs/dbraw/zinc/96/43/85/542964385.db2.gz	RJOWFCKLZFYQJM-DLBZAZTESA-N	2	2	370.522	2.220	50	30		FEEALP
Cn1c(Cn2cc[nH+]c2)nnc1C1CC[NH+](Cc2ccc(C#N)cc2)CC1	ZINC000091830181	542827270	/nfs/dbraw/zinc/82/72/70/542827270.db2.gz	BDIZAKBXWHLPGZ-UHFFFAOYSA-N	2	2	361.453	2.311	50	30		FEEALP
COc1ccccc1NC1=[NH+][C@@H](c2ccc(OC)c(OC)c2)NC(=[NH2+])N1	ZINC000005275103	524329252	/nfs/dbraw/zinc/32/92/52/524329252.db2.gz	OPLALQAGCPXUSD-INIZCTEOSA-N	2	2	355.398	2.116	50	30		FEEALP
Cn1c(Cn2cc[nH+]c2)nnc1C1CC[NH+](Cc2cccc(C#N)c2)CC1	ZINC000091621482	527072832	/nfs/dbraw/zinc/07/28/32/527072832.db2.gz	YPNKTXHDXPBHTR-UHFFFAOYSA-N	2	2	361.453	2.311	50	30		FEEALP
CC(C)(O)C#Cc1ccc(C[NH+]2CCN([C@H]3C[NH+]4CCC3CC4)CC2)s1	ZINC000065370565	541235506	/nfs/dbraw/zinc/23/55/06/541235506.db2.gz	FCYWDLNWTFQAHE-FQEVSTJZSA-N	2	2	373.566	2.082	50	30		FEEALP
C[C@]12CCC[C@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH2+]CCCn1cc[nH+]c1	ZINC000003985049	206164999	/nfs/dbraw/zinc/16/49/99/206164999.db2.gz	YPVNDGHUQSAIQK-DOVHUEEUSA-N	2	2	373.497	2.390	50	30	biogenic	FEEALP
N#Cc1c(N)nc2c(c1-c1ccccc1OCCn1cc[nH+]c1)C[C@@H]([NH3+])CC2	ZINC000071752500	205440111	/nfs/dbraw/zinc/44/01/11/205440111.db2.gz	GGVNOFNWZSXJBJ-AWEZNQCLSA-N	2	2	374.448	2.294	50	30		FEEALP
Cc1noc([C@]23C[NH+](Cc4ccc(F)c(C#N)c4)C[C@H]2C[N@H+](C)CC3)n1	ZINC000685941132	571100498	/nfs/dbraw/zinc/10/04/98/571100498.db2.gz	SKVFCQCGXWXADX-VQIMIIECSA-N	2	2	355.417	2.094	50	30		FEEALP
Cc1noc([C@]23C[NH+](Cc4ccc(F)c(C#N)c4)C[C@H]2C[N@@H+](C)CC3)n1	ZINC000685941132	571100499	/nfs/dbraw/zinc/10/04/99/571100499.db2.gz	SKVFCQCGXWXADX-VQIMIIECSA-N	2	2	355.417	2.094	50	30		FEEALP
Cc1noc([C@]23C[N@H+](Cc4ccc(F)c(C#N)c4)C[C@H]2C[NH+](C)CC3)n1	ZINC000685941132	571100501	/nfs/dbraw/zinc/10/05/01/571100501.db2.gz	SKVFCQCGXWXADX-VQIMIIECSA-N	2	2	355.417	2.094	50	30		FEEALP
Cc1noc([C@]23C[N@@H+](Cc4ccc(F)c(C#N)c4)C[C@H]2C[NH+](C)CC3)n1	ZINC000685941132	571100504	/nfs/dbraw/zinc/10/05/04/571100504.db2.gz	SKVFCQCGXWXADX-VQIMIIECSA-N	2	2	355.417	2.094	50	30		FEEALP
C[NH+]1CCN(c2nc(Nc3ccccc3)c3c(c2C#N)CC[N@@H+](C)C3)CC1	ZINC000006672746	539433490	/nfs/dbraw/zinc/43/34/90/539433490.db2.gz	MKVXGYUNGMDELL-UHFFFAOYSA-N	2	2	362.481	2.437	50	30		FEEALP
C[NH+]1CCN(c2nc(Nc3ccccc3)c3c(c2C#N)CC[N@H+](C)C3)CC1	ZINC000006672746	539433493	/nfs/dbraw/zinc/43/34/93/539433493.db2.gz	MKVXGYUNGMDELL-UHFFFAOYSA-N	2	2	362.481	2.437	50	30		FEEALP
C[C@H](C(=O)Nc1ccccc1C#N)[N@@H+]1CC[C@H](OCC[NH+]2CCCCC2)C1	ZINC000079105456	542499890	/nfs/dbraw/zinc/49/98/90/542499890.db2.gz	VGTPLZNXXXUSLG-MJGOQNOKSA-N	2	2	370.497	2.462	50	30		FEEALP
C[C@H](C(=O)Nc1ccccc1C#N)[N@H+]1CC[C@H](OCC[NH+]2CCCCC2)C1	ZINC000079105456	542499893	/nfs/dbraw/zinc/49/98/93/542499893.db2.gz	VGTPLZNXXXUSLG-MJGOQNOKSA-N	2	2	370.497	2.462	50	30		FEEALP
CCC#CC[NH+]1CCC([N@@H+]2CCC[C@@H](C(=O)NCc3ccccn3)C2)CC1	ZINC000082138588	521058406	/nfs/dbraw/zinc/05/84/06/521058406.db2.gz	OPXQRSRRVCHXEX-LJQANCHMSA-N	2	2	368.525	2.288	50	30		FEEALP
CCC#CC[NH+]1CCC([N@H+]2CCC[C@@H](C(=O)NCc3ccccn3)C2)CC1	ZINC000082138588	521058411	/nfs/dbraw/zinc/05/84/11/521058411.db2.gz	OPXQRSRRVCHXEX-LJQANCHMSA-N	2	2	368.525	2.288	50	30		FEEALP
Cn1c(Cn2cc[nH+]c2)nnc1[C@H]1CCC[N@H+](Cc2ccc(C#N)cc2)C1	ZINC000091574371	527072943	/nfs/dbraw/zinc/07/29/43/527072943.db2.gz	CSQOFNRLOMXMNX-SFHVURJKSA-N	2	2	361.453	2.311	50	30		FEEALP
Cn1c(Cn2cc[nH+]c2)nnc1[C@H]1CCC[N@@H+](Cc2ccc(C#N)cc2)C1	ZINC000091574371	527072946	/nfs/dbraw/zinc/07/29/46/527072946.db2.gz	CSQOFNRLOMXMNX-SFHVURJKSA-N	2	2	361.453	2.311	50	30		FEEALP
C[NH+]1CCN(C(=O)CC2CC[NH+](Cc3ccc(C#N)c(F)c3)CC2)CC1	ZINC000192103850	328299969	/nfs/dbraw/zinc/29/99/69/328299969.db2.gz	WQQNHWVGLOOTIE-UHFFFAOYSA-N	2	2	358.461	2.073	50	30		FEEALP
C=CCn1cc(C[NH+]2CCC(c3nnc(C[NH+](C)C)n3C3CC3)CC2)cn1	ZINC000082160973	542686179	/nfs/dbraw/zinc/68/61/79/542686179.db2.gz	QMOAFHYQRFPZNO-UHFFFAOYSA-N	2	2	369.517	2.437	50	30		FEEALP
CCc1c[nH+]c(C)nc1N1CC[NH+](Cc2cc(C#CCO)cs2)CC1	ZINC000065394166	132305697	/nfs/dbraw/zinc/30/56/97/132305697.db2.gz	KMNWJSHTXJCLKV-UHFFFAOYSA-N	2	2	356.495	2.075	50	30		FEEALP
CC[C@H]([NH2+]C1CCN(c2cc(C)[nH+]c(-c3ccccc3)n2)CC1)C(=O)NO	ZINC000096131372	132219837	/nfs/dbraw/zinc/21/98/37/132219837.db2.gz	HCUYPEPTHCZRAD-KRWDZBQOSA-N	2	2	369.469	2.294	50	30		FEEALP
C[NH+](C)CCn1cc[nH+]c1C1CCN(C(=O)c2ccc(C#N)cc2)CC1	ZINC000091792750	542825953	/nfs/dbraw/zinc/82/59/53/542825953.db2.gz	HMIPWPNTLFTGPM-UHFFFAOYSA-N	2	2	351.454	2.336	50	30		FEEALP
Cc1ccc(NC(=O)N2CC[NH+](C[C@H]3CCC[N@@H+](C)C3)CC2)cc1C#N	ZINC000095502710	209062736	/nfs/dbraw/zinc/06/27/36/209062736.db2.gz	VULZVOLKFALDKF-KRWDZBQOSA-N	2	2	355.486	2.358	50	30		FEEALP
Cc1ccc(NC(=O)N2CC[NH+](C[C@H]3CCC[N@H+](C)C3)CC2)cc1C#N	ZINC000095502710	209062740	/nfs/dbraw/zinc/06/27/40/209062740.db2.gz	VULZVOLKFALDKF-KRWDZBQOSA-N	2	2	355.486	2.358	50	30		FEEALP
N#Cc1c(N)nc2c(c1-c1ccccc1OCCn1cc[nH+]c1)C[C@H]([NH3+])CC2	ZINC000071752501	541770070	/nfs/dbraw/zinc/77/00/70/541770070.db2.gz	GGVNOFNWZSXJBJ-CQSZACIVSA-N	2	2	374.448	2.294	50	30		FEEALP
C=CCc1cc(C[NH+]2CCN(c3nc(N)c(C)c[nH+]3)CC2)ccc1OC	ZINC000065375098	541235369	/nfs/dbraw/zinc/23/53/69/541235369.db2.gz	AQQGOSGDFQTIKZ-UHFFFAOYSA-N	2	2	353.470	2.427	50	30		FEEALP
C[C@H](C(=O)Nc1ccccc1C#N)[N@@H+]1CC[C@@H](OCC[NH+]2CCCCC2)C1	ZINC000229881011	210178868	/nfs/dbraw/zinc/17/88/68/210178868.db2.gz	VGTPLZNXXXUSLG-IEBWSBKVSA-N	2	2	370.497	2.462	50	30		FEEALP
C[C@H](C(=O)Nc1ccccc1C#N)[N@H+]1CC[C@@H](OCC[NH+]2CCCCC2)C1	ZINC000229881011	210178871	/nfs/dbraw/zinc/17/88/71/210178871.db2.gz	VGTPLZNXXXUSLG-IEBWSBKVSA-N	2	2	370.497	2.462	50	30		FEEALP
C=CCOc1ccccc1C[N@H+]1CCN(C2CC[NH+](C)CC2)[C@H](CCO)C1	ZINC000104332538	222355359	/nfs/dbraw/zinc/35/53/59/222355359.db2.gz	HIRUFTJPSUKHAP-OAQYLSRUSA-N	2	2	373.541	2.214	50	30		FEEALP
C=CCOc1ccccc1C[N@@H+]1CCN(C2CC[NH+](C)CC2)[C@H](CCO)C1	ZINC000104332538	222355362	/nfs/dbraw/zinc/35/53/62/222355362.db2.gz	HIRUFTJPSUKHAP-OAQYLSRUSA-N	2	2	373.541	2.214	50	30		FEEALP
CCC#CC[NH+]1CCC([N@@H+]2CCC[C@H](C(=O)NCc3ccccn3)C2)CC1	ZINC000082138587	521057336	/nfs/dbraw/zinc/05/73/36/521057336.db2.gz	OPXQRSRRVCHXEX-IBGZPJMESA-N	2	2	368.525	2.288	50	30		FEEALP
CCC#CC[NH+]1CCC([N@H+]2CCC[C@H](C(=O)NCc3ccccn3)C2)CC1	ZINC000082138587	521057342	/nfs/dbraw/zinc/05/73/42/521057342.db2.gz	OPXQRSRRVCHXEX-IBGZPJMESA-N	2	2	368.525	2.288	50	30		FEEALP
COc1ccccc1NC1=[NH+][C@H](c2ccc(OC)c(OC)c2)NC(=[NH2+])N1	ZINC000003077223	524328884	/nfs/dbraw/zinc/32/88/84/524328884.db2.gz	OPLALQAGCPXUSD-MRXNPFEDSA-N	2	2	355.398	2.116	50	30		FEEALP
C[C@@H](C(=O)Nc1ccccc1C#N)[N@@H+]1CC[C@@H](OCC[NH+]2CCCCC2)C1	ZINC000229881005	210179619	/nfs/dbraw/zinc/17/96/19/210179619.db2.gz	VGTPLZNXXXUSLG-PKOBYXMFSA-N	2	2	370.497	2.462	50	30		FEEALP
C[C@@H](C(=O)Nc1ccccc1C#N)[N@H+]1CC[C@@H](OCC[NH+]2CCCCC2)C1	ZINC000229881005	210179623	/nfs/dbraw/zinc/17/96/23/210179623.db2.gz	VGTPLZNXXXUSLG-PKOBYXMFSA-N	2	2	370.497	2.462	50	30		FEEALP
CCN1CC[NH+](CCOc2ccc(C[NH+]3CCC(C#N)CC3)cc2)CC1	ZINC000215983751	568099032	/nfs/dbraw/zinc/09/90/32/568099032.db2.gz	ZTJQWTWQSAOHSZ-UHFFFAOYSA-N	2	2	356.514	2.438	50	30		FEEALP
C[C@H]1C[NH+](CC2CC[NH+](CC(=O)Nc3cccc(C#N)c3)CC2)C[C@H](C)O1	ZINC000058227386	540835167	/nfs/dbraw/zinc/83/51/67/540835167.db2.gz	KXKVYXKHFKIGQI-IRXDYDNUSA-N	2	2	370.497	2.318	50	30		FEEALP
CC[NH+](CC)CC[NH2+]C[C@@H]1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)[C@@]34O[C@H]4[C@H]12	ZINC000020112203	220313576	/nfs/dbraw/zinc/31/35/76/220313576.db2.gz	USZGBQNPODHPSE-BJFZXJCHSA-N	2	2	364.530	2.443	50	30		FEEALP
CC(C)[NH+]1CCC(N2CC[N@H+](CC#Cc3ccccc3)C[C@@H]2CCO)CC1	ZINC000022912093	519669988	/nfs/dbraw/zinc/66/99/88/519669988.db2.gz	VTBUZSCBFDQFAL-QHCPKHFHSA-N	2	2	369.553	2.280	50	30		FEEALP
CC(C)[NH+]1CCC(N2CC[N@@H+](CC#Cc3ccccc3)C[C@@H]2CCO)CC1	ZINC000022912093	519669990	/nfs/dbraw/zinc/66/99/90/519669990.db2.gz	VTBUZSCBFDQFAL-QHCPKHFHSA-N	2	2	369.553	2.280	50	30		FEEALP
CC(C)[NH+]1CCC([N@@H+]2CCN(CC#Cc3ccccc3)C[C@@H]2CCO)CC1	ZINC000022912093	519669993	/nfs/dbraw/zinc/66/99/93/519669993.db2.gz	VTBUZSCBFDQFAL-QHCPKHFHSA-N	2	2	369.553	2.280	50	30		FEEALP
CC(C)[NH+]1CCC([N@H+]2CCN(CC#Cc3ccccc3)C[C@@H]2CCO)CC1	ZINC000022912093	519669995	/nfs/dbraw/zinc/66/99/95/519669995.db2.gz	VTBUZSCBFDQFAL-QHCPKHFHSA-N	2	2	369.553	2.280	50	30		FEEALP
CC(C)[NH+]1CCC(N2CC[N@H+](CC#Cc3ccccc3)C[C@H]2CCO)CC1	ZINC000104845795	519670278	/nfs/dbraw/zinc/67/02/78/519670278.db2.gz	VTBUZSCBFDQFAL-HSZRJFAPSA-N	2	2	369.553	2.280	50	30		FEEALP
CC(C)[NH+]1CCC(N2CC[N@@H+](CC#Cc3ccccc3)C[C@H]2CCO)CC1	ZINC000104845795	519670280	/nfs/dbraw/zinc/67/02/80/519670280.db2.gz	VTBUZSCBFDQFAL-HSZRJFAPSA-N	2	2	369.553	2.280	50	30		FEEALP
CC(C)[NH+]1CCC([N@@H+]2CCN(CC#Cc3ccccc3)C[C@H]2CCO)CC1	ZINC000104845795	519670281	/nfs/dbraw/zinc/67/02/81/519670281.db2.gz	VTBUZSCBFDQFAL-HSZRJFAPSA-N	2	2	369.553	2.280	50	30		FEEALP
CC(C)[NH+]1CCC([N@H+]2CCN(CC#Cc3ccccc3)C[C@H]2CCO)CC1	ZINC000104845795	519670282	/nfs/dbraw/zinc/67/02/82/519670282.db2.gz	VTBUZSCBFDQFAL-HSZRJFAPSA-N	2	2	369.553	2.280	50	30		FEEALP
C=CCN1CC[C@@]2(CN(Cc3c[nH+]c(CCCC)[nH]3)CC[N@@H+]2C)CCC1=O	ZINC000217199547	518867768	/nfs/dbraw/zinc/86/77/68/518867768.db2.gz	QAOZYIDFCYNACC-OAQYLSRUSA-N	2	2	373.545	2.437	50	30		FEEALP
C=CCN1CC[C@@]2(CN(Cc3c[nH+]c(CCCC)[nH]3)CC[N@H+]2C)CCC1=O	ZINC000217199547	518867773	/nfs/dbraw/zinc/86/77/73/518867773.db2.gz	QAOZYIDFCYNACC-OAQYLSRUSA-N	2	2	373.545	2.437	50	30		FEEALP
C=CCN1CC[C@@]2(CN(Cc3c[nH]c(CCCC)[nH+]3)CC[N@@H+]2C)CCC1=O	ZINC000217199547	518867780	/nfs/dbraw/zinc/86/77/80/518867780.db2.gz	QAOZYIDFCYNACC-OAQYLSRUSA-N	2	2	373.545	2.437	50	30		FEEALP
C=CCN1CC[C@@]2(CN(Cc3c[nH]c(CCCC)[nH+]3)CC[N@H+]2C)CCC1=O	ZINC000217199547	518867788	/nfs/dbraw/zinc/86/77/88/518867788.db2.gz	QAOZYIDFCYNACC-OAQYLSRUSA-N	2	2	373.545	2.437	50	30		FEEALP