smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCn1c(CN(CC[NH+](C)C)C(=S)NCC)cnc1S(=O)(=O)Cc1ccccc1	ZINC000036032382	519179781	/nfs/dbraw/zinc/17/97/81/519179781.db2.gz	MIWNUYVKEGTBJU-UHFFFAOYSA-N	1	1	449.646	2.301	50	30		IEEAMO
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCC[C@@H]2c2cccs2)CC1	ZINC000012682019	526748842	/nfs/dbraw/zinc/74/88/42/526748842.db2.gz	NEUYQHWBXLJJAY-GOSISDBHSA-N	1	1	444.582	2.290	50	30		IEEAMO
COc1ccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CC[NH+](C)CC2)cc1	ZINC000004328206	556337887	/nfs/dbraw/zinc/33/78/87/556337887.db2.gz	RDKXDOSGRJTQTN-LJQANCHMSA-N	1	1	430.512	2.314	50	30		IEEAMO
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000102436578	557322616	/nfs/dbraw/zinc/32/26/16/557322616.db2.gz	GXAHLTACYSKRLY-JBCNATCCSA-N	1	1	439.487	2.161	50	30		IEEAMO
C=CCn1c(SCC(=O)NCCC[NH+]2CCOCC2)nc2sc(C)c(C)c2c1=O	ZINC000019708395	568855075	/nfs/dbraw/zinc/85/50/75/568855075.db2.gz	CYDKKKHQESPLFG-UHFFFAOYSA-N	1	1	436.603	2.191	50	30		IEEAMO
CO/[NH+]=C/c1ccc(N2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)c([N+](=O)[O-])c1	ZINC000008763300	569474426	/nfs/dbraw/zinc/47/44/26/569474426.db2.gz	HMRSSNIMJGXBMJ-XSFVSMFZSA-N	1	1	434.474	2.095	50	30		IEEAMO
C#CCOC[C@@H](O)C[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[nH]1)CC(C)C	ZINC000036207340	518305252	/nfs/dbraw/zinc/30/52/52/518305252.db2.gz	BLPLSZWJELRWGM-INIZCTEOSA-N	1	1	447.557	2.105	50	30		IEEAMO
C#CCOC[C@@H](O)C[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[nH]1)CC(C)C	ZINC000036207340	518305258	/nfs/dbraw/zinc/30/52/58/518305258.db2.gz	BLPLSZWJELRWGM-INIZCTEOSA-N	1	1	447.557	2.105	50	30		IEEAMO
C#CCOC[C@H](O)C[N@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCOCC1	ZINC000036150990	518309100	/nfs/dbraw/zinc/30/91/00/518309100.db2.gz	RJNGKOHNQIMPDN-OAQYLSRUSA-N	1	1	443.544	2.027	50	30		IEEAMO
C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3OCC)NC(=O)N2)CC1	ZINC000067286868	518866527	/nfs/dbraw/zinc/86/65/27/518866527.db2.gz	LSTVNCLGXUNTBR-OAQYLSRUSA-N	1	1	428.533	2.060	50	30		IEEAMO
COC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000057063754	523846375	/nfs/dbraw/zinc/84/63/75/523846375.db2.gz	IJOKBTCBEZRHSW-QGZVFWFLSA-N	1	1	445.479	2.461	50	30		IEEAMO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000101319310	557273143	/nfs/dbraw/zinc/27/31/43/557273143.db2.gz	FJYIXYFSMHGQTP-ZNWLFMFGSA-N	1	1	425.576	2.089	50	30		IEEAMO
C=CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1	ZINC000008738253	568816342	/nfs/dbraw/zinc/81/63/42/568816342.db2.gz	IKEYJMJRPCLYTI-UHFFFAOYSA-N	1	1	449.342	2.086	50	30		IEEAMO
C=CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S	ZINC000026688449	568906870	/nfs/dbraw/zinc/90/68/70/568906870.db2.gz	NIJNVBDCJXZAMS-DTQAZKPQSA-N	1	1	441.582	2.142	50	30		IEEAMO
C=C(C)COc1cc2oc(=O)c(CC(=O)N3CC[NH+](CCO)CC3)c(C)c2cc1Cl	ZINC000020622067	518611287	/nfs/dbraw/zinc/61/12/87/518611287.db2.gz	ZQEIGVAWBOBAMX-UHFFFAOYSA-N	1	1	434.920	2.389	50	30		IEEAMO
C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(OCC)cc3)NC(=O)N2)CC1	ZINC000067287720	518865859	/nfs/dbraw/zinc/86/58/59/518865859.db2.gz	FWJKOHWJTUSYMW-OAQYLSRUSA-N	1	1	428.533	2.060	50	30		IEEAMO
C=CC[NH+]1CCN(CC2=NC(=O)N[C@H](c3ccc(OCC)cc3)C2C(=O)OCC)CC1	ZINC000067287720	518865870	/nfs/dbraw/zinc/86/58/70/518865870.db2.gz	FWJKOHWJTUSYMW-OAQYLSRUSA-N	1	1	428.533	2.060	50	30		IEEAMO
C=CCOC(=O)c1sc2[nH]c(C[N@@H+](CC(C)C)C[C@H](O)COCC)nc(=O)c2c1C	ZINC000036206768	518978856	/nfs/dbraw/zinc/97/88/56/518978856.db2.gz	OXURHUPSALOWBI-HNNXBMFYSA-N	1	1	437.562	2.491	50	30		IEEAMO
C=CCOC(=O)c1sc2[nH]c(C[N@H+](CC(C)C)C[C@H](O)COCC)nc(=O)c2c1C	ZINC000036206768	518978862	/nfs/dbraw/zinc/97/88/62/518978862.db2.gz	OXURHUPSALOWBI-HNNXBMFYSA-N	1	1	437.562	2.491	50	30		IEEAMO
CC1CCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(N4CC[NH+](C)CC4)o3)cc2)CC1	ZINC000012421252	521030286	/nfs/dbraw/zinc/03/02/86/521030286.db2.gz	YWYYSWOEQALBOJ-UHFFFAOYSA-N	1	1	429.546	2.386	50	30		IEEAMO
COc1cccc(/C=C2\Oc3cc(OCC(=O)N4CC[NH+](C)CC4)ccc3C2=O)c1OC	ZINC000020533572	525768062	/nfs/dbraw/zinc/76/80/62/525768062.db2.gz	ORHBMYCMYCZPJW-BKUYFWCQSA-N	1	1	438.480	2.473	50	30		IEEAMO
CC1CCC2(CC1)NC(=O)N(CC(=O)N1CCC[N@@H+](Cc3ccc(C#N)cc3)CC1)C2=O	ZINC000072291462	556487367	/nfs/dbraw/zinc/48/73/67/556487367.db2.gz	LKBHRTHVWZRDRO-UHFFFAOYSA-N	1	1	437.544	2.093	50	30		IEEAMO
CN(C)/C=[NH+]/c1cc(=O)n(C2CC2)c(=O)n1-c1ccc(I)cc1F	ZINC000102203304	557321406	/nfs/dbraw/zinc/32/14/06/557321406.db2.gz	GKWAQSJPMOCJHR-DJKKODMXSA-N	1	1	442.232	2.299	50	30		IEEAMO
COc1ccc(CCNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CC[NH+](C)CC2)cc1	ZINC000009579787	569548592	/nfs/dbraw/zinc/54/85/92/569548592.db2.gz	NKFYELFZYBBPRR-FQEVSTJZSA-N	1	1	444.539	2.356	50	30		IEEAMO
C[C@H](c1ccc(F)cc1)[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	ZINC000012768892	526061638	/nfs/dbraw/zinc/06/16/38/526061638.db2.gz	FANLFZDXOZZTGM-QGZVFWFLSA-N	1	1	444.532	2.223	50	30		IEEAMO
C[C@H](c1ccc(F)cc1)[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	ZINC000012768892	526061653	/nfs/dbraw/zinc/06/16/53/526061653.db2.gz	FANLFZDXOZZTGM-QGZVFWFLSA-N	1	1	444.532	2.223	50	30		IEEAMO
Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=[NH2+])c2cccc(Br)c2)cc1	ZINC000006812473	556104774	/nfs/dbraw/zinc/10/47/74/556104774.db2.gz	DLSRUBIALVVPAP-UHFFFAOYSA-N	1	1	440.319	2.242	50	30		IEEAMO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000101319305	557273137	/nfs/dbraw/zinc/27/31/37/557273137.db2.gz	FJYIXYFSMHGQTP-UOOAFGRTSA-N	1	1	425.576	2.089	50	30		IEEAMO
C=CC[NH+]1CCN(c2ccc3nnc(CCc4nc(-c5ccc(OC)cc5)no4)n3n2)CC1	ZINC000033279898	557331589	/nfs/dbraw/zinc/33/15/89/557331589.db2.gz	BBQBZUJFTSCDBX-UHFFFAOYSA-N	1	1	446.515	2.276	50	30		IEEAMO
COCC[N@@H+](C)CCN1C[C@H](NC(=O)c2cnn(-c3cccc(Cl)c3)c2C)CC1=O	ZINC000328591884	569317065	/nfs/dbraw/zinc/31/70/65/569317065.db2.gz	JRVFHXNFHACGRO-QGZVFWFLSA-N	1	1	433.940	2.318	50	30		IEEAMO
C#CCOC[C@@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)CC1CC1	ZINC000036314006	518302055	/nfs/dbraw/zinc/30/20/55/518302055.db2.gz	VESASOCBQNUBOK-NRFANRHFSA-N	1	1	425.529	2.401	50	30		IEEAMO
C#CCOC[C@@H](O)C[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1)C(C)C	ZINC000036207418	518306531	/nfs/dbraw/zinc/30/65/31/518306531.db2.gz	YDJTVNYDLNCMCK-HNNXBMFYSA-N	1	1	435.546	2.079	50	30		IEEAMO
C#CCOC[C@@H](O)C[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1)C(C)C	ZINC000036207418	518306538	/nfs/dbraw/zinc/30/65/38/518306538.db2.gz	YDJTVNYDLNCMCK-HNNXBMFYSA-N	1	1	435.546	2.079	50	30		IEEAMO
C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(SC)cc3)NC(=O)N2)CC1	ZINC000067287063	518865454	/nfs/dbraw/zinc/86/54/54/518865454.db2.gz	INKNWEUWHNJHRO-FQEVSTJZSA-N	1	1	430.574	2.383	50	30		IEEAMO
C=CC[NH+]1CCN(CC2=NC(=O)N[C@@H](c3ccc(SC)cc3)C2C(=O)OCC)CC1	ZINC000067287063	518865465	/nfs/dbraw/zinc/86/54/65/518865465.db2.gz	INKNWEUWHNJHRO-FQEVSTJZSA-N	1	1	430.574	2.383	50	30		IEEAMO
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000102436572	523373192	/nfs/dbraw/zinc/37/31/92/523373192.db2.gz	GXAHLTACYSKRLY-MRJHHRETSA-N	1	1	439.487	2.161	50	30		IEEAMO
CC[NH+](CC)c1ccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000005268872	556760766	/nfs/dbraw/zinc/76/07/66/556760766.db2.gz	FJYIXYFSMHGQTP-LGCYAQKOSA-N	1	1	425.576	2.089	50	30		IEEAMO
COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CC[NH2+]CCO)cc1OC	ZINC000025180101	557529060	/nfs/dbraw/zinc/52/90/60/557529060.db2.gz	YAIJVSRKSKBQIQ-NRFANRHFSA-N	1	1	440.496	2.172	50	30		IEEAMO
C=C(C)C[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc3ccccc32)CC1	ZINC000008739953	568816245	/nfs/dbraw/zinc/81/62/45/568816245.db2.gz	FGPLXMGYPPHNRR-UHFFFAOYSA-N	1	1	444.539	2.323	50	30		IEEAMO
COCC[N@@H+](C)CCN1C[C@@H](NC(=O)c2cnn(-c3cccc(Cl)c3)c2C)CC1=O	ZINC000328591883	569317032	/nfs/dbraw/zinc/31/70/32/569317032.db2.gz	JRVFHXNFHACGRO-KRWDZBQOSA-N	1	1	433.940	2.318	50	30		IEEAMO
CCCNC(=O)C[NH+]1CCC(Nc2ncc(I)c(C)c2C#N)CC1	ZINC000225538405	569403739	/nfs/dbraw/zinc/40/37/39/569403739.db2.gz	QRTOPEWIDDDVMC-UHFFFAOYSA-N	1	1	441.317	2.269	50	30		IEEAMO
C#CCOC[C@@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)noc1N1CCSCC1	ZINC000036249943	518300614	/nfs/dbraw/zinc/30/06/14/518300614.db2.gz	HKQOIUFUIQMQQH-FQEVSTJZSA-N	1	1	445.585	2.354	50	30		IEEAMO
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@H]2C(=O)ONC(=[NH2+])c2ccc(Cl)cc2)cc1	ZINC000012655346	525518414	/nfs/dbraw/zinc/51/84/14/525518414.db2.gz	XAAKBJZBJRHORA-INIZCTEOSA-N	1	1	435.889	2.192	50	30		IEEAMO
N#Cc1ccc(CN2CCN(C(=O)NCc3ccc(C[NH+]4CCOCC4)cc3)CC2)cc1	ZINC000022436413	526614122	/nfs/dbraw/zinc/61/41/22/526614122.db2.gz	OYAQWFQONXOCGT-UHFFFAOYSA-N	1	1	433.556	2.418	50	30		IEEAMO
N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[N@H+]2CCC[C@H]2c2cccs2)CC1	ZINC000012682025	526748996	/nfs/dbraw/zinc/74/89/96/526748996.db2.gz	NEUYQHWBXLJJAY-SFHVURJKSA-N	1	1	444.582	2.290	50	30		IEEAMO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000101319308	557273158	/nfs/dbraw/zinc/27/31/58/557273158.db2.gz	FJYIXYFSMHGQTP-NNGLLJABSA-N	1	1	425.576	2.089	50	30		IEEAMO
CC[C@@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CC[NH+](C)CC2)SC1=S	ZINC000002222535	132249209	/nfs/dbraw/zinc/24/92/09/132249209.db2.gz	WFYVVJNOLZYVIW-GPLLRDDGSA-N	1	1	445.614	2.317	50	30		IEEAMO
C=CCNC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccccc2)CC1	ZINC000022999019	556841507	/nfs/dbraw/zinc/84/15/07/556841507.db2.gz	ROXIWEOFPRKLOM-HSZRJFAPSA-N	1	1	435.572	2.034	50	30		IEEAMO
C=CC[NH+]1CCN(c2ccc3nnc(CCc4nc(-c5ccc(F)cc5)no4)n3n2)CC1	ZINC000033279887	557062512	/nfs/dbraw/zinc/06/25/12/557062512.db2.gz	NKXIHAKTULETIB-UHFFFAOYSA-N	1	1	434.479	2.407	50	30		IEEAMO
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@H]([N@H+](C)Cc1cccc(OC)c1)C2	ZINC000014745728	568826737	/nfs/dbraw/zinc/82/67/37/568826737.db2.gz	PZFNERXUYADDSS-FQEVSTJZSA-N	1	1	437.588	2.455	50	30		IEEAMO
CCc1nc(N2CCN(C(=O)C[NH2+]Cc3ccco3)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000009435847	132317717	/nfs/dbraw/zinc/31/77/17/132317717.db2.gz	LTBIDCJSEHIAQG-UHFFFAOYSA-N	1	1	437.544	2.398	50	30		IEEAMO
C#CCOC[C@H](O)C[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1)C(C)C	ZINC000036207419	518313282	/nfs/dbraw/zinc/31/32/82/518313282.db2.gz	YDJTVNYDLNCMCK-OAHLLOKOSA-N	1	1	435.546	2.079	50	30		IEEAMO
C#CCOC[C@H](O)C[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OC(C)C)sc2[nH]1)C(C)C	ZINC000036207419	518313286	/nfs/dbraw/zinc/31/32/86/518313286.db2.gz	YDJTVNYDLNCMCK-OAHLLOKOSA-N	1	1	435.546	2.079	50	30		IEEAMO
C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@@H](c3ccc(SC)cc3)NC(=O)N2)CC1	ZINC000067287060	518865008	/nfs/dbraw/zinc/86/50/08/518865008.db2.gz	INKNWEUWHNJHRO-HXUWFJFHSA-N	1	1	430.574	2.383	50	30		IEEAMO
C=CC[NH+]1CCN(CC2=NC(=O)N[C@H](c3ccc(SC)cc3)C2C(=O)OCC)CC1	ZINC000067287060	518865026	/nfs/dbraw/zinc/86/50/26/518865026.db2.gz	INKNWEUWHNJHRO-HXUWFJFHSA-N	1	1	430.574	2.383	50	30		IEEAMO
C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@H](c3ccc(OCC)cc3)NC(=O)N2)CC1	ZINC000067287721	518865260	/nfs/dbraw/zinc/86/52/60/518865260.db2.gz	FWJKOHWJTUSYMW-NRFANRHFSA-N	1	1	428.533	2.060	50	30		IEEAMO
C=CC[NH+]1CCN(CC2=NC(=O)N[C@@H](c3ccc(OCC)cc3)C2C(=O)OCC)CC1	ZINC000067287721	518865265	/nfs/dbraw/zinc/86/52/65/518865265.db2.gz	FWJKOHWJTUSYMW-NRFANRHFSA-N	1	1	428.533	2.060	50	30		IEEAMO
C=CC[NH+]1CCN(CC2=C(C(=O)OCC)[C@H](c3ccccc3OCC)NC(=O)N2)CC1	ZINC000067286870	518866208	/nfs/dbraw/zinc/86/62/08/518866208.db2.gz	LSTVNCLGXUNTBR-NRFANRHFSA-N	1	1	428.533	2.060	50	30		IEEAMO
COc1ccc(-c2nc(C#N)c(N3CC[NH+](C)CC3)o2)cc1S(=O)(=O)N1CCCCC1	ZINC000013726234	556717056	/nfs/dbraw/zinc/71/70/56/556717056.db2.gz	MSBKKXAYZNUGMG-UHFFFAOYSA-N	1	1	445.545	2.148	50	30		IEEAMO
C=CCNC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCN(c2ccccc2)CC1	ZINC000022999021	556841558	/nfs/dbraw/zinc/84/15/58/556841558.db2.gz	ROXIWEOFPRKLOM-QHCPKHFHSA-N	1	1	435.572	2.034	50	30		IEEAMO
C[NH+]1CCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)CC1	ZINC000009579795	569548557	/nfs/dbraw/zinc/54/85/57/569548557.db2.gz	YTEOLNYBQLLEBJ-KRWDZBQOSA-N	1	1	444.495	2.034	50	30		IEEAMO
C[C@@H](c1ccc(F)cc1)[N@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	ZINC000012768895	526054356	/nfs/dbraw/zinc/05/43/56/526054356.db2.gz	FANLFZDXOZZTGM-KRWDZBQOSA-N	1	1	444.532	2.223	50	30		IEEAMO
C[C@@H](c1ccc(F)cc1)[N@@H+](C)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1	ZINC000012768895	526054372	/nfs/dbraw/zinc/05/43/72/526054372.db2.gz	FANLFZDXOZZTGM-KRWDZBQOSA-N	1	1	444.532	2.223	50	30		IEEAMO
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccc(F)cc2)cc1	ZINC000022924295	557048325	/nfs/dbraw/zinc/04/83/25/557048325.db2.gz	YLYYQQCGIICFQJ-OAQYLSRUSA-N	1	1	439.487	2.318	50	30		IEEAMO
C=CC[NH+]1CCN(c2ccc3nnc(CCc4nc(-c5ccccc5OC)no4)n3n2)CC1	ZINC000033279901	557062582	/nfs/dbraw/zinc/06/25/82/557062582.db2.gz	UENULTKYHSBUDN-UHFFFAOYSA-N	1	1	446.515	2.276	50	30		IEEAMO
C=CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)c(Cl)c2)CC1	ZINC000009714463	569562763	/nfs/dbraw/zinc/56/27/63/569562763.db2.gz	CGIHFDINECYSCH-UHFFFAOYSA-N	1	1	449.342	2.086	50	30		IEEAMO
C#CCOC[C@H](O)C[N@H+](Cc1c(-c2ccccc2)noc1N1CCOCC1)CC1CC1	ZINC000036314005	518310316	/nfs/dbraw/zinc/31/03/16/518310316.db2.gz	VESASOCBQNUBOK-OAQYLSRUSA-N	1	1	425.529	2.401	50	30		IEEAMO
Cc1ccc(S(=O)(=O)N2C(=O)CC[C@@H]2C(=O)ONC(=[NH2+])c2ccc(Cl)cc2)cc1	ZINC000012655342	525517002	/nfs/dbraw/zinc/51/70/02/525517002.db2.gz	XAAKBJZBJRHORA-MRXNPFEDSA-N	1	1	435.889	2.192	50	30		IEEAMO
Cc1ccc(S(=O)(=O)N=C2NCN(C3CC[NH+](Cc4ccccc4)CC3)CN2)cc1	ZINC000000780200	557175703	/nfs/dbraw/zinc/17/57/03/557175703.db2.gz	VIDKBODSYYBQMG-UHFFFAOYSA-N	1	1	427.574	2.114	50	30		IEEAMO
CC(C)(O)C#Cc1ccc(C[N@@H+]2CCc3nnc(CCNC(=O)c4ccco4)n3CC2)cc1	ZINC000019224377	563022494	/nfs/dbraw/zinc/02/24/94/563022494.db2.gz	CFQPLRRNIVBDMV-UHFFFAOYSA-N	1	1	447.539	2.024	50	30		IEEAMO
C=CCOc1ccccc1C[N@@H+]1CCc2nnc([C@H](NS(C)(=O)=O)C(C)C)n2CC1	ZINC000014965791	568827649	/nfs/dbraw/zinc/82/76/49/568827649.db2.gz	DPIDPORRTABEJH-HXUWFJFHSA-N	1	1	433.578	2.148	50	30		IEEAMO
C=CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](C)CC2)SC1=S	ZINC000016734532	568830201	/nfs/dbraw/zinc/83/02/01/568830201.db2.gz	RNAKHKDGHLTHOA-VBKFSLOCSA-N	1	1	441.582	2.142	50	30		IEEAMO
COC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1	ZINC000057063753	523478530	/nfs/dbraw/zinc/47/85/30/523478530.db2.gz	IJOKBTCBEZRHSW-KRWDZBQOSA-N	1	1	445.479	2.461	50	30		IEEAMO
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccc(C)cc2)cc1	ZINC000022809843	523559630	/nfs/dbraw/zinc/55/96/30/523559630.db2.gz	ODZWUGMHQMFULF-QFIPXVFZSA-N	1	1	435.524	2.487	50	30		IEEAMO
COc1ccc(OC)c(CN2CC[NH+](C[C@@H](O)COc3ccc(CC#N)cc3)CC2)c1	ZINC000022056466	524828162	/nfs/dbraw/zinc/82/81/62/524828162.db2.gz	AOSAMRZVJNMOET-OAQYLSRUSA-N	1	1	425.529	2.327	50	30		IEEAMO
C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CC[C@@H]([N@H+](C)Cc1cccc(OC)c1)C2	ZINC000014745727	568827041	/nfs/dbraw/zinc/82/70/41/568827041.db2.gz	PZFNERXUYADDSS-HXUWFJFHSA-N	1	1	437.588	2.455	50	30		IEEAMO
C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)NCCC[NH+]1CCOCC1)CCC3	ZINC000019810928	568855307	/nfs/dbraw/zinc/85/53/07/568855307.db2.gz	QBMQSQZMAKXSGQ-UHFFFAOYSA-N	1	1	448.614	2.063	50	30		IEEAMO
CN1c2ccccc2[C@]2(C1=O)C(C(=O)c1ccccc1O)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000020308298	569359430	/nfs/dbraw/zinc/35/94/30/569359430.db2.gz	AHRVMGWKNSYHQE-XMMPIXPASA-N	1	1	435.480	2.053	50	30		IEEAMO
C=C(C)C[N@@H+](CC)C[C@@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]	ZINC000007989835	569462081	/nfs/dbraw/zinc/46/20/81/569462081.db2.gz	WPLPBFFKHIYBJD-MRXNPFEDSA-N	1	1	427.523	2.017	50	30		IEEAMO
COc1ccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CC[NH+](C)CC2)cc1	ZINC000004328211	132271683	/nfs/dbraw/zinc/27/16/83/132271683.db2.gz	RDKXDOSGRJTQTN-IBGZPJMESA-N	1	1	430.512	2.314	50	30		IEEAMO
C#CCOC[C@H](O)C[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[nH]1)CC(C)C	ZINC000036207341	518313934	/nfs/dbraw/zinc/31/39/34/518313934.db2.gz	BLPLSZWJELRWGM-MRXNPFEDSA-N	1	1	447.557	2.105	50	30		IEEAMO
C#CCOC[C@H](O)C[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC=C)sc2[nH]1)CC(C)C	ZINC000036207341	518313941	/nfs/dbraw/zinc/31/39/41/518313941.db2.gz	BLPLSZWJELRWGM-MRXNPFEDSA-N	1	1	447.557	2.105	50	30		IEEAMO
C=CCOC[C@@H](O)C[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)CC(C)C	ZINC000036207170	518990345	/nfs/dbraw/zinc/99/03/45/518990345.db2.gz	SMKLVZXDOSKTSW-HNNXBMFYSA-N	1	1	437.562	2.491	50	30		IEEAMO
C=CCOC[C@@H](O)C[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)CC(C)C	ZINC000036207170	518990347	/nfs/dbraw/zinc/99/03/47/518990347.db2.gz	SMKLVZXDOSKTSW-HNNXBMFYSA-N	1	1	437.562	2.491	50	30		IEEAMO
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@@H]2c2ccc(C)cc2)cc1	ZINC000022809836	523560532	/nfs/dbraw/zinc/56/05/32/523560532.db2.gz	ODZWUGMHQMFULF-JOCHJYFZSA-N	1	1	435.524	2.487	50	30		IEEAMO
Cc1oc(S(=O)(=O)N2CCOCC2)cc1C(=O)ONC(=[NH2+])c1ccc(C(C)(C)C)cc1	ZINC000006156819	556078594	/nfs/dbraw/zinc/07/85/94/556078594.db2.gz	REYYBXZOERNTCU-UHFFFAOYSA-N	1	1	449.529	2.384	50	30		IEEAMO
Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=[NH2+])c2ccc(Br)cc2)cc1	ZINC000006812471	556104724	/nfs/dbraw/zinc/10/47/24/556104724.db2.gz	BFSKVDPKCJULNW-UHFFFAOYSA-N	1	1	440.319	2.242	50	30		IEEAMO
CC[NH+](CC)c1ccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000005268884	556760859	/nfs/dbraw/zinc/76/08/59/556760859.db2.gz	FJYIXYFSMHGQTP-GPASRXLFSA-N	1	1	425.576	2.089	50	30		IEEAMO
COc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+](C)C)[C@@]23c2ccccc2N(C)C3=O)cc1	ZINC000024147682	557138975	/nfs/dbraw/zinc/13/89/75/557138975.db2.gz	MSWCRLNLNLQQRU-VWLOTQADSA-N	1	1	449.507	2.356	50	30		IEEAMO
C=CCn1c2ccccc2n(Cc2ccc(C(=O)N3CC[NH+](CC)CC3)cc2)c(=O)c1=O	ZINC000033272760	557328885	/nfs/dbraw/zinc/32/88/85/557328885.db2.gz	TYZXGSOSJYKVJH-UHFFFAOYSA-N	1	1	432.524	2.175	50	30		IEEAMO
C=CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](C)CC2)SC1=S	ZINC000001464557	568833863	/nfs/dbraw/zinc/83/38/63/568833863.db2.gz	NIJNVBDCJXZAMS-SSZFMOIBSA-N	1	1	441.582	2.142	50	30		IEEAMO
CN1c2ccccc2[C@@]2(C1=O)C(C(=O)c1ccccc1O)=C(O)C(=O)N2CCC[NH+](C)C	ZINC000020308296	569359469	/nfs/dbraw/zinc/35/94/69/569359469.db2.gz	AHRVMGWKNSYHQE-DEOSSOPVSA-N	1	1	435.480	2.053	50	30		IEEAMO
COc1ccc(C(=O)C2C(=O)C(=O)N(CCN3CC[NH2+]CC3)[C@H]2c2ccc(F)cc2)cc1	ZINC000022783924	523560417	/nfs/dbraw/zinc/56/04/17/523560417.db2.gz	YLYYQQCGIICFQJ-NRFANRHFSA-N	1	1	439.487	2.318	50	30		IEEAMO
C=CCOC(=O)c1sc2[nH]c(C[N@@H+](CC(C)C)C[C@@H](O)COCC)nc(=O)c2c1C	ZINC000036206767	518979163	/nfs/dbraw/zinc/97/91/63/518979163.db2.gz	OXURHUPSALOWBI-OAHLLOKOSA-N	1	1	437.562	2.491	50	30		IEEAMO
C=CCOC(=O)c1sc2[nH]c(C[N@H+](CC(C)C)C[C@@H](O)COCC)nc(=O)c2c1C	ZINC000036206767	518979169	/nfs/dbraw/zinc/97/91/69/518979169.db2.gz	OXURHUPSALOWBI-OAHLLOKOSA-N	1	1	437.562	2.491	50	30		IEEAMO
COc1ccc(OC)c(CN2CC[NH+](C[C@H](O)COc3ccc(CC#N)cc3)CC2)c1	ZINC000022056470	524828109	/nfs/dbraw/zinc/82/81/09/524828109.db2.gz	AOSAMRZVJNMOET-NRFANRHFSA-N	1	1	425.529	2.327	50	30		IEEAMO
CC[NH+](CC)c1ccc(N2/C(=N/C(=O)COC)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000005268877	556760680	/nfs/dbraw/zinc/76/06/80/556760680.db2.gz	FJYIXYFSMHGQTP-CMQBPOAVSA-N	1	1	425.576	2.089	50	30		IEEAMO
COc1ccc(C(=O)C2C(=O)C(=O)N(CCC[NH+](C)C)[C@]23c2ccccc2N(C)C3=O)cc1	ZINC000024147678	557139004	/nfs/dbraw/zinc/13/90/04/557139004.db2.gz	MSWCRLNLNLQQRU-RUZDIDTESA-N	1	1	449.507	2.356	50	30		IEEAMO
COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)C(=O)C(=O)N2CC[NH2+]CCO)cc1OC	ZINC000025180110	557529122	/nfs/dbraw/zinc/52/91/22/557529122.db2.gz	YAIJVSRKSKBQIQ-OAQYLSRUSA-N	1	1	440.496	2.172	50	30		IEEAMO
C=C(C)C[N@@H+](CC)C[C@H](O)COc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]	ZINC000007989834	569462101	/nfs/dbraw/zinc/46/21/01/569462101.db2.gz	WPLPBFFKHIYBJD-INIZCTEOSA-N	1	1	427.523	2.017	50	30		IEEAMO
Cc1oc(-c2nc(C#N)c(N3CC[NH+](C)CC3)o2)cc1S(=O)(=O)N1CCCCCC1	ZINC000040286721	569498114	/nfs/dbraw/zinc/49/81/14/569498114.db2.gz	OXDULQXQFALXPM-UHFFFAOYSA-N	1	1	433.534	2.431	50	30		IEEAMO
COc1ccc(CCNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CC[NH+](C)CC2)cc1	ZINC000009579785	569548572	/nfs/dbraw/zinc/54/85/72/569548572.db2.gz	NKFYELFZYBBPRR-HXUWFJFHSA-N	1	1	444.539	2.356	50	30		IEEAMO
C#CCOC[C@H](O)C[N@H+](CCOC)Cc1c(-c2ccccc2)noc1N1CCSCC1	ZINC000036249944	518307420	/nfs/dbraw/zinc/30/74/20/518307420.db2.gz	HKQOIUFUIQMQQH-HXUWFJFHSA-N	1	1	445.585	2.354	50	30		IEEAMO
C=CCOC[C@H](O)C[N@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)CC(C)C	ZINC000036207171	518996389	/nfs/dbraw/zinc/99/63/89/518996389.db2.gz	SMKLVZXDOSKTSW-OAHLLOKOSA-N	1	1	437.562	2.491	50	30		IEEAMO
C=CCOC[C@H](O)C[N@@H+](Cc1nc(=O)c2c(C)c(C(=O)OCC)sc2[nH]1)CC(C)C	ZINC000036207171	518996397	/nfs/dbraw/zinc/99/63/97/518996397.db2.gz	SMKLVZXDOSKTSW-OAHLLOKOSA-N	1	1	437.562	2.491	50	30		IEEAMO
CC[NH+]1CCN(c2nc(N3CCOCC3)c3c(c2C#N)CCN(Cc2ccccc2)C3)CC1	ZINC000020503860	521701126	/nfs/dbraw/zinc/70/11/26/521701126.db2.gz	JPZQPADGEZFOJX-UHFFFAOYSA-N	1	1	446.599	2.490	50	30		IEEAMO
N#Cc1c2c(c3nncn3c1NCCC[NH+]1CCOCC1)CN(Cc1ccccc1)CC2	ZINC000020677872	526531576	/nfs/dbraw/zinc/53/15/76/526531576.db2.gz	ZHGNUGDWTCKISA-UHFFFAOYSA-N	1	1	431.544	2.293	50	30		IEEAMO
CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COC)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000101319303	557273226	/nfs/dbraw/zinc/27/32/26/557273226.db2.gz	FJYIXYFSMHGQTP-YTLYVFJMSA-N	1	1	425.576	2.089	50	30		IEEAMO
Cn1c2ccccc2c(C#N)c1CN(C(=O)CN1CC[NH+](CCO)CC1)c1ccccc1	ZINC000020058111	569332867	/nfs/dbraw/zinc/33/28/67/569332867.db2.gz	XEIRRACCZRVACT-UHFFFAOYSA-N	1	1	431.540	2.193	50	30		IEEAMO
CC[C@H](C)N1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CC[NH+](C)CC2)SC1=S	ZINC000002222538	132249217	/nfs/dbraw/zinc/24/92/17/132249217.db2.gz	WFYVVJNOLZYVIW-MFVBVHDHSA-N	1	1	445.614	2.317	50	30		IEEAMO
C#CCOC[C@@H](O)C[N@H+](CCCOC)Cc1c(-c2ccccc2)noc1N1CCOCC1	ZINC000036150987	518296781	/nfs/dbraw/zinc/29/67/81/518296781.db2.gz	RJNGKOHNQIMPDN-NRFANRHFSA-N	1	1	443.544	2.027	50	30		IEEAMO
C=CCNC(=O)N1CCc2nc(N3CC[NH+](C)CC3)nc(Oc3ccccc3OC)c2C1	ZINC000034757367	555902291	/nfs/dbraw/zinc/90/22/91/555902291.db2.gz	MQRSRPNCAJEPJW-UHFFFAOYSA-N	1	1	438.532	2.283	50	30		IEEAMO
CC[NH+](CC)c1ccc(N2/C(=N/C(=O)COC)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000005268891	556761181	/nfs/dbraw/zinc/76/11/81/556761181.db2.gz	FJYIXYFSMHGQTP-BPNFLLTHSA-N	1	1	425.576	2.089	50	30		IEEAMO
C=CCOc1ccccc1C[N@@H+]1CCc2nnc([C@@H](NS(C)(=O)=O)C(C)C)n2CC1	ZINC000014965795	568827825	/nfs/dbraw/zinc/82/78/25/568827825.db2.gz	DPIDPORRTABEJH-FQEVSTJZSA-N	1	1	433.578	2.148	50	30		IEEAMO
C[NH+]1CCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)NCc2ccc3c(c2)OCO3)CC1	ZINC000009579792	569548610	/nfs/dbraw/zinc/54/86/10/569548610.db2.gz	YTEOLNYBQLLEBJ-QGZVFWFLSA-N	1	1	444.495	2.034	50	30		IEEAMO