smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN1C(=O)[C@H](CC(=O)Nc2ccc(OC)cc2)N(CCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1=S	ZINC000004761862	552477975	/nfs/dbraw/zinc/47/79/75/552477975.db2.gz	QAFWJAQXSMLLJO-VWLOTQADSA-N	1	0	539.702	3.062	50	10		KGCARO
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2)N(CCC[NH+]2CCN(c3ccc(OC)cc3)CC2)C1=S	ZINC000004761867	552477997	/nfs/dbraw/zinc/47/79/97/552477997.db2.gz	QAFWJAQXSMLLJO-RUZDIDTESA-N	1	0	539.702	3.062	50	10		KGCARO
COc1ccc(N2CC[NH+](CCCNC(=O)C3CCN(S(=O)(=O)c4ccc(Br)s4)CC3)CC2)cc1	ZINC000004794099	552485884	/nfs/dbraw/zinc/48/58/84/552485884.db2.gz	CHXCEMAIDUNHFR-UHFFFAOYSA-N	1	0	585.590	3.248	50	10		KGCARO
CC[C@]1(O)C[C@H](O[C@@H]2C[C@H]([NH+](C)C)[C@H](O[C@@H]3C[C@H](O)[C@H](O[C@@H]4CCC(=O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)c2c(O)c3c(cc2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000008101053	552984001	/nfs/dbraw/zinc/98/40/01/552984001.db2.gz	USZYSDMBJDPRIF-KYDXIMIVSA-N	1	0	811.878	3.158	50	10		KGCARO
COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(CS(=O)(=O)c4ccc(OC)cc4)o3)CC2)cc1	ZINC000008814289	553151354	/nfs/dbraw/zinc/15/13/54/553151354.db2.gz	AJBOSJKDAITRSH-UHFFFAOYSA-N	1	0	527.643	3.213	50	10		KGCARO
CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccccc3)C2=O)CC1	ZINC000008834850	553161306	/nfs/dbraw/zinc/16/13/06/553161306.db2.gz	QOJHJSJKXZDDEX-UZYVYHOESA-N	1	0	505.669	3.280	50	10		KGCARO
CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)CC1	ZINC000008858043	553168486	/nfs/dbraw/zinc/16/84/86/553168486.db2.gz	PBKXHMAXQIJGKP-HKWRFOASSA-N	1	0	509.632	3.377	50	10		KGCARO
COc1ccc(N2CC[NH+](CCCNC(=O)CCC(=O)N3CCOc4ccc(Cl)cc43)CC2)cc1	ZINC000009251925	553227832	/nfs/dbraw/zinc/22/78/32/553227832.db2.gz	GBSMJQFLFZCWRI-UHFFFAOYSA-N	1	0	501.027	3.183	50	10		KGCARO
COc1ccc(N2CC[NH+](CCCNC(=O)c3cccn4c(=O)c5cc(Cl)ccc5nc34)CC2)cc1	ZINC000009475107	553272178	/nfs/dbraw/zinc/27/21/78/553272178.db2.gz	AHGHPKILNUITSZ-UHFFFAOYSA-N	1	0	506.006	3.452	50	10		KGCARO
CC[N@H+](CCO)CCNc1cc(N2CCN(C(=O)c3ccco3)CC2)c2noc3c2c1C(=O)c1ccccc1-3	ZINC000009641265	553292989	/nfs/dbraw/zinc/29/29/89/553292989.db2.gz	XRSWIXIQGUPWKE-UHFFFAOYSA-N	1	0	529.597	3.321	50	10		KGCARO
CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc(OC)cc3)C2=O)CC1	ZINC000013597205	553477166	/nfs/dbraw/zinc/47/71/66/553477166.db2.gz	AMKGWSIIUACEEY-PGMHBOJBSA-N	1	0	521.668	3.246	50	10		KGCARO
Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000016020221	553550927	/nfs/dbraw/zinc/55/09/27/553550927.db2.gz	KVUTYLUNMAELQE-ZIIYKKPRSA-N	1	0	517.969	3.223	50	10		KGCARO
Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000016020222	553550940	/nfs/dbraw/zinc/55/09/40/553550940.db2.gz	KVUTYLUNMAELQE-NLPMMIMISA-N	1	0	517.969	3.223	50	10		KGCARO
Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000016020224	553550915	/nfs/dbraw/zinc/55/09/15/553550915.db2.gz	KVUTYLUNMAELQE-OHRDTETDSA-N	1	0	517.969	3.223	50	10		KGCARO
Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000016020226	553550883	/nfs/dbraw/zinc/55/08/83/553550883.db2.gz	KVUTYLUNMAELQE-LBLLCNBYSA-N	1	0	517.969	3.223	50	10		KGCARO
Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21	ZINC000016021632	553551152	/nfs/dbraw/zinc/55/11/52/553551152.db2.gz	SNQFSVOIYJLVRB-LIXUUISPSA-N	1	0	509.990	3.355	50	10		KGCARO
Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21	ZINC000016021634	553551178	/nfs/dbraw/zinc/55/11/78/553551178.db2.gz	SNQFSVOIYJLVRB-DEGXZROYSA-N	1	0	509.990	3.355	50	10		KGCARO
Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21	ZINC000016021636	553551189	/nfs/dbraw/zinc/55/11/89/553551189.db2.gz	SNQFSVOIYJLVRB-RISAILHGSA-N	1	0	509.990	3.355	50	10		KGCARO
Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(C3CCCCC3)C(=O)[C@H]21	ZINC000016021637	553551236	/nfs/dbraw/zinc/55/12/36/553551236.db2.gz	SNQFSVOIYJLVRB-YMFVMPCESA-N	1	0	509.990	3.355	50	10		KGCARO
COc1ccc(N2CC[NH+](CCCNC(=O)c3cccn3-c3nnc(N4CCCCC4)s3)CC2)cc1	ZINC000021535471	553710662	/nfs/dbraw/zinc/71/06/62/553710662.db2.gz	XMKYIBFVBNIFDY-UHFFFAOYSA-N	1	0	509.680	3.270	50	10		KGCARO
COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(Nc4nc5ccccc5n5nnnc45)cc3)CC2)cc1	ZINC000029749963	553853200	/nfs/dbraw/zinc/85/32/00/553853200.db2.gz	UIXDJTCYIPQPKB-UHFFFAOYSA-N	1	0	537.628	3.367	50	10		KGCARO
CCN(CC)c1ccc(CN(CC[NH+](C)C)C(=O)c2ccc([N+](=O)[O-])cc2)c(OS(=O)(=O)CC)c1	ZINC000034921500	554031661	/nfs/dbraw/zinc/03/16/61/554031661.db2.gz	KTXRKDIWBIOABA-UHFFFAOYSA-N	1	0	506.625	3.374	50	10		KGCARO
CC(C)[N@@H+]1CC[C@H](C[NH2+]Cc2cc(I)cc(I)c2[O-])C1	ZINC000048277677	554321377	/nfs/dbraw/zinc/32/13/77/554321377.db2.gz	TXDBJGFDQCZZEZ-LLVKDONJSA-N	1	0	500.162	3.421	50	10		KGCARO
CC(C)[N@@H+]1CC[C@@H](C[NH2+]Cc2cc(I)cc(I)c2[O-])C1	ZINC000048277679	554321465	/nfs/dbraw/zinc/32/14/65/554321465.db2.gz	TXDBJGFDQCZZEZ-NSHDSACASA-N	1	0	500.162	3.421	50	10		KGCARO
CC[NH+]1CCC(C[NH2+]Cc2cc(I)cc(I)c2[O-])CC1	ZINC000048311417	554321677	/nfs/dbraw/zinc/32/16/77/554321677.db2.gz	LLRPOJSALYBIOA-UHFFFAOYSA-N	1	0	500.162	3.423	50	10		KGCARO
CCC[N@@H+]1CC[C@H](C[NH2+]Cc2cc(I)cc(I)c2[O-])C1	ZINC000048311421	554321744	/nfs/dbraw/zinc/32/17/44/554321744.db2.gz	XEZFUGYRFMKRIB-LLVKDONJSA-N	1	0	500.162	3.423	50	10		KGCARO
CCC[N@@H+]1CC[C@@H](C[NH2+]Cc2cc(I)cc(I)c2[O-])C1	ZINC000048311422	554321769	/nfs/dbraw/zinc/32/17/69/554321769.db2.gz	XEZFUGYRFMKRIB-NSHDSACASA-N	1	0	500.162	3.423	50	10		KGCARO
Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	ZINC000070698944	553615342	/nfs/dbraw/zinc/61/53/42/553615342.db2.gz	BYYJLNYWJSYSKQ-WENIATCFSA-N	1	0	531.996	3.265	50	10	biogenic	KGCARO
Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	ZINC000070698949	553615299	/nfs/dbraw/zinc/61/52/99/553615299.db2.gz	BYYJLNYWJSYSKQ-ZUWWUPDZSA-N	1	0	531.996	3.265	50	10	biogenic	KGCARO
Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	ZINC000070698952	553615307	/nfs/dbraw/zinc/61/53/07/553615307.db2.gz	BYYJLNYWJSYSKQ-VXVLLVOOSA-N	1	0	531.996	3.265	50	10	biogenic	KGCARO
Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21	ZINC000070698958	553615354	/nfs/dbraw/zinc/61/53/54/553615354.db2.gz	BYYJLNYWJSYSKQ-ZFASCNIYSA-N	1	0	531.996	3.265	50	10	biogenic	KGCARO
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3c2cc(C)cc3Cl)cc1OC	ZINC000070704615	553623253	/nfs/dbraw/zinc/62/32/53/553623253.db2.gz	SJXHNPWXFTVMHO-ZEMURAQMSA-N	1	0	592.048	3.283	50	10	biogenic	KGCARO
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3c2cc(C)cc3Cl)cc1OC	ZINC000070704619	553623262	/nfs/dbraw/zinc/62/32/62/553623262.db2.gz	SJXHNPWXFTVMHO-OYCGUKPQSA-N	1	0	592.048	3.283	50	10	biogenic	KGCARO
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3c2cc(C)cc3Cl)cc1OC	ZINC000070704622	553623295	/nfs/dbraw/zinc/62/32/95/553623295.db2.gz	SJXHNPWXFTVMHO-SKJOVQEYSA-N	1	0	592.048	3.283	50	10	biogenic	KGCARO
COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3c2cc(C)cc3Cl)cc1OC	ZINC000070704625	553623248	/nfs/dbraw/zinc/62/32/48/553623248.db2.gz	SJXHNPWXFTVMHO-GMYGSIEDSA-N	1	0	592.048	3.283	50	10	biogenic	KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccc(CC)cc32)cc1	ZINC000070707096	553629975	/nfs/dbraw/zinc/62/99/75/553629975.db2.gz	ZNPVSTAJCIHMET-ZFXCNGLTSA-N	1	0	555.587	3.005	50	10	biogenic	KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccc(CC)cc32)cc1	ZINC000070707098	553629928	/nfs/dbraw/zinc/62/99/28/553629928.db2.gz	ZNPVSTAJCIHMET-XDEUOAMESA-N	1	0	555.587	3.005	50	10	biogenic	KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccc(CC)cc32)cc1	ZINC000070707100	553629941	/nfs/dbraw/zinc/62/99/41/553629941.db2.gz	ZNPVSTAJCIHMET-WDYOTBSQSA-N	1	0	555.587	3.005	50	10	biogenic	KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccc(CC)cc32)cc1	ZINC000070707102	553629952	/nfs/dbraw/zinc/62/99/52/553629952.db2.gz	ZNPVSTAJCIHMET-UGZASAPCSA-N	1	0	555.587	3.005	50	10	biogenic	KGCARO
COCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S	ZINC000096022186	553719977	/nfs/dbraw/zinc/71/99/77/553719977.db2.gz	MXHCGVHFSJTHPB-JWGURIENSA-N	1	0	535.695	3.173	50	10		KGCARO
COCCN1C(=O)/C(=C\c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S	ZINC000096022187	553719882	/nfs/dbraw/zinc/71/98/82/553719882.db2.gz	MXHCGVHFSJTHPB-CJLVFECKSA-N	1	0	535.695	3.173	50	10		KGCARO
COCCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S	ZINC000097947078	553783285	/nfs/dbraw/zinc/78/32/85/553783285.db2.gz	YKZJDPFJELVWJD-OQKWZONESA-N	1	0	535.695	3.173	50	10		KGCARO
CC(NCCN1CCN(C(=O)C(C)C)CC1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F	ZINC000100079852	554206457	/nfs/dbraw/zinc/20/64/57/554206457.db2.gz	JJELHJPDANNJHQ-SDXDJHTJSA-N	1	0	508.570	3.225	50	10		KGCARO
O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC(=S)N1C[C@@H]1CCCO1	ZINC000100712755	554454480	/nfs/dbraw/zinc/45/44/80/554454480.db2.gz	XLYDFQUMTHDKSH-BAVLMPOVSA-N	1	0	547.706	3.397	50	10		KGCARO
O=C1/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC(=S)N1C[C@H]1CCCO1	ZINC000100712757	554454589	/nfs/dbraw/zinc/45/45/89/554454589.db2.gz	XLYDFQUMTHDKSH-VLZCYVRTSA-N	1	0	547.706	3.397	50	10		KGCARO
COCCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S	ZINC000100715028	554454449	/nfs/dbraw/zinc/45/44/49/554454449.db2.gz	YKZJDPFJELVWJD-XLNRJJMWSA-N	1	0	535.695	3.173	50	10		KGCARO
COCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S	ZINC000100719444	554455175	/nfs/dbraw/zinc/45/51/75/554455175.db2.gz	AJEFOGZXNUUCIA-PYCFMQQDSA-N	1	0	535.695	3.254	50	10		KGCARO
CC[NH+]1CCN(c2nc3c(C)cccn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)CC1	ZINC000100763779	554469449	/nfs/dbraw/zinc/46/94/49/554469449.db2.gz	LLFQPMJPYKDQJF-HMAPJEAMSA-N	1	0	549.678	3.275	50	10		KGCARO
CC[NH+]1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(Cc3ccc4c(c3)OCO4)C2=O)CC1	ZINC000100763832	554469464	/nfs/dbraw/zinc/46/94/64/554469464.db2.gz	LLZPZJZYHGPZNU-XKZIYDEJSA-N	1	0	549.678	3.275	50	10		KGCARO
CC[NH+]1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCc3ccc(OC)cc3)C2=O)CC1	ZINC000100863353	554496129	/nfs/dbraw/zinc/49/61/29/554496129.db2.gz	MKKMTRJVWQAUIQ-PYCFMQQDSA-N	1	0	535.695	3.289	50	10		KGCARO
CCc1ccc2c(c1)[C@]1([NH2+][C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccccc4Cl)C(=O)[C@H]31)C(=O)N2	ZINC000101317121	554724327	/nfs/dbraw/zinc/72/43/27/554724327.db2.gz	JAPCGIDKDUYKKT-CVRJGYJLSA-N	1	0	531.996	3.477	50	10		KGCARO
CCc1ccc2c(c1)[C@@]1([NH2+][C@@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccccc4Cl)C(=O)[C@H]31)C(=O)N2	ZINC000101317125	554724310	/nfs/dbraw/zinc/72/43/10/554724310.db2.gz	JAPCGIDKDUYKKT-PXMCIRSJSA-N	1	0	531.996	3.477	50	10		KGCARO
CCc1ccc2c(c1)[C@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccccc4Cl)C(=O)[C@H]31)C(=O)N2	ZINC000101317128	554724291	/nfs/dbraw/zinc/72/42/91/554724291.db2.gz	JAPCGIDKDUYKKT-XOSJJEKJSA-N	1	0	531.996	3.477	50	10		KGCARO
CCc1ccc2c(c1)[C@@]1([NH2+][C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(Cc4ccccc4Cl)C(=O)[C@H]31)C(=O)N2	ZINC000101317132	554724368	/nfs/dbraw/zinc/72/43/68/554724368.db2.gz	JAPCGIDKDUYKKT-KMGQHQDOSA-N	1	0	531.996	3.477	50	10		KGCARO
O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	ZINC000101317840	554725008	/nfs/dbraw/zinc/72/50/08/554725008.db2.gz	AIDJWWQNVDPMAL-YRCDICCDSA-N	1	0	521.932	3.054	50	10		KGCARO
O=C1Nc2ccc(Cl)cc2[C@@]12[NH2+][C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	ZINC000101317843	554724982	/nfs/dbraw/zinc/72/49/82/554724982.db2.gz	AIDJWWQNVDPMAL-JYYLQKJRSA-N	1	0	521.932	3.054	50	10		KGCARO
O=C1Nc2ccc(Cl)cc2[C@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	ZINC000101317846	554724977	/nfs/dbraw/zinc/72/49/77/554724977.db2.gz	AIDJWWQNVDPMAL-KKBCGBJISA-N	1	0	521.932	3.054	50	10		KGCARO
O=C1Nc2ccc(Cl)cc2[C@@]12[NH2+][C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12	ZINC000101317849	554725179	/nfs/dbraw/zinc/72/51/79/554725179.db2.gz	AIDJWWQNVDPMAL-HGXGVQFASA-N	1	0	521.932	3.054	50	10		KGCARO
Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	ZINC000101323474	554728700	/nfs/dbraw/zinc/72/87/00/554728700.db2.gz	ORQUMGLKNGRRGD-NLPMMIMISA-N	1	0	535.959	3.362	50	10		KGCARO
Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	ZINC000101323476	554728626	/nfs/dbraw/zinc/72/86/26/554728626.db2.gz	ORQUMGLKNGRRGD-ZIIYKKPRSA-N	1	0	535.959	3.362	50	10		KGCARO
Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	ZINC000101323480	554728665	/nfs/dbraw/zinc/72/86/65/554728665.db2.gz	ORQUMGLKNGRRGD-LBLLCNBYSA-N	1	0	535.959	3.362	50	10		KGCARO
Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@H](Cc2ccc(O)c(O)c2)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21	ZINC000101323484	554728634	/nfs/dbraw/zinc/72/86/34/554728634.db2.gz	ORQUMGLKNGRRGD-OHRDTETDSA-N	1	0	535.959	3.362	50	10		KGCARO
COc1ccc(N2CC[NH+](CCCNC(=O)c3cccc(Nc4nc5ccccc5n5nnnc45)c3)CC2)cc1	ZINC000101360848	554742437	/nfs/dbraw/zinc/74/24/37/554742437.db2.gz	LQGXIZJHZFDPBJ-UHFFFAOYSA-N	1	0	537.628	3.367	50	10		KGCARO
COc1ccc(CCNC(=O)C(=O)N[C@@H](C)[C@@H](c2cccs2)N2CCN(c3ccc(OC)cc3)CC2)cc1	ZINC000101429090	554769643	/nfs/dbraw/zinc/76/96/43/554769643.db2.gz	ZJQCPVQHWXUFNF-IDISGSTGSA-N	1	0	536.698	3.492	50	10		KGCARO
COc1ccc(CCNC(=O)C(=O)N[C@H](C)[C@@H](c2cccs2)N2CCN(c3ccc(OC)cc3)CC2)cc1	ZINC000101429095	554769641	/nfs/dbraw/zinc/76/96/41/554769641.db2.gz	ZJQCPVQHWXUFNF-ZBLYBZFDSA-N	1	0	536.698	3.492	50	10		KGCARO
COc1ccc(CCNC(=O)C(=O)N[C@@H](C)[C@H](c2cccs2)N2CCN(c3ccc(OC)cc3)CC2)cc1	ZINC000101429096	554769619	/nfs/dbraw/zinc/76/96/19/554769619.db2.gz	ZJQCPVQHWXUFNF-KDYSTLNUSA-N	1	0	536.698	3.492	50	10		KGCARO
COc1ccc(CCNC(=O)C(=O)N[C@H](C)[C@H](c2cccs2)N2CCN(c3ccc(OC)cc3)CC2)cc1	ZINC000101429101	554769673	/nfs/dbraw/zinc/76/96/73/554769673.db2.gz	ZJQCPVQHWXUFNF-JIPXPUAJSA-N	1	0	536.698	3.492	50	10		KGCARO
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)[NH2+][C@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)cc1	ZINC000101592622	554803165	/nfs/dbraw/zinc/80/31/65/554803165.db2.gz	QCWJBNRDIMBYET-BJWNKAMFSA-N	1	0	561.978	3.153	50	10		KGCARO
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)[NH2+][C@@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)cc1	ZINC000101592626	554803053	/nfs/dbraw/zinc/80/30/53/554803053.db2.gz	QCWJBNRDIMBYET-UNESRPHWSA-N	1	0	561.978	3.153	50	10		KGCARO
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3c2cc(C)cc3Cl)cc1	ZINC000101592632	554803069	/nfs/dbraw/zinc/80/30/69/554803069.db2.gz	QCWJBNRDIMBYET-WENIATCFSA-N	1	0	561.978	3.153	50	10		KGCARO
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3c2cc(C)cc3Cl)cc1	ZINC000101592636	554803127	/nfs/dbraw/zinc/80/31/27/554803127.db2.gz	QCWJBNRDIMBYET-ZUWWUPDZSA-N	1	0	561.978	3.153	50	10		KGCARO
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3c2cc(C)cc3Cl)cc1	ZINC000101593264	554803312	/nfs/dbraw/zinc/80/33/12/554803312.db2.gz	QCWJBNRDIMBYET-VXVLLVOOSA-N	1	0	561.978	3.153	50	10		KGCARO
CC(=O)Oc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3c2cc(C)cc3Cl)cc1	ZINC000101593268	554803362	/nfs/dbraw/zinc/80/33/62/554803362.db2.gz	QCWJBNRDIMBYET-ZFASCNIYSA-N	1	0	561.978	3.153	50	10		KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3c2cc(C)cc3Cl)cc1	ZINC000101671452	554824827	/nfs/dbraw/zinc/82/48/27/554824827.db2.gz	VUAIQSVTXOLYCX-YJKJJXLUSA-N	1	0	576.005	3.404	50	10		KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3c2cc(C)cc3Cl)cc1	ZINC000101671455	554824843	/nfs/dbraw/zinc/82/48/43/554824843.db2.gz	VUAIQSVTXOLYCX-ARKIEBMJSA-N	1	0	576.005	3.404	50	10		KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3c2cc(C)cc3Cl)cc1	ZINC000101671458	554824815	/nfs/dbraw/zinc/82/48/15/554824815.db2.gz	VUAIQSVTXOLYCX-IOHLZXCOSA-N	1	0	576.005	3.404	50	10		KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3c2cc(C)cc3Cl)cc1	ZINC000101671462	554824833	/nfs/dbraw/zinc/82/48/33/554824833.db2.gz	VUAIQSVTXOLYCX-IEGWVXRMSA-N	1	0	576.005	3.404	50	10		KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccc(Cl)cc32)cc1	ZINC000101673511	554827144	/nfs/dbraw/zinc/82/71/44/554827144.db2.gz	AJFGSRGPRBRSGY-ZFASCNIYSA-N	1	0	561.978	3.096	50	10		KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccc(Cl)cc32)cc1	ZINC000101673515	554827186	/nfs/dbraw/zinc/82/71/86/554827186.db2.gz	AJFGSRGPRBRSGY-VXVLLVOOSA-N	1	0	561.978	3.096	50	10		KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@@]32C(=O)Nc3ccc(Cl)cc32)cc1	ZINC000101673519	554827179	/nfs/dbraw/zinc/82/71/79/554827179.db2.gz	AJFGSRGPRBRSGY-ZUWWUPDZSA-N	1	0	561.978	3.096	50	10		KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccc(O)c(O)c2)[NH2+][C@]32C(=O)Nc3ccc(Cl)cc32)cc1	ZINC000101673522	554827083	/nfs/dbraw/zinc/82/70/83/554827083.db2.gz	AJFGSRGPRBRSGY-WENIATCFSA-N	1	0	561.978	3.096	50	10		KGCARO
CCn1c2c(C(=O)N3CCN(c4ccc(OC)cc4)CC3)cnn2c(=O)c2c1CCN(Cc1ccc(OC)cc1)C2	ZINC000102634318	554990226	/nfs/dbraw/zinc/99/02/26/554990226.db2.gz	DHMKDUZTEWPKOS-UHFFFAOYSA-N	1	0	556.667	3.054	50	10		KGCARO
COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(CNS(=O)(=O)c4ccc(C)cc4)cc3)CC2)cc1	ZINC000102766019	555055010	/nfs/dbraw/zinc/05/50/10/555055010.db2.gz	DFHJNOMWPBBWJF-UHFFFAOYSA-N	1	0	536.698	3.424	50	10		KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)[NH2+][C@@]4(C(=O)Nc5ccc(CC)cc54)[C@H]3C2=O)cc1	ZINC000103519353	555424905	/nfs/dbraw/zinc/42/49/05/555424905.db2.gz	ZNPVSTAJCIHMET-GWVATUMSSA-N	1	0	555.587	3.005	50	10		KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)[NH2+][C@]4(C(=O)Nc5ccc(CC)cc54)[C@H]3C2=O)cc1	ZINC000103519355	555424901	/nfs/dbraw/zinc/42/49/01/555424901.db2.gz	ZNPVSTAJCIHMET-ZWCIDBAPSA-N	1	0	555.587	3.005	50	10		KGCARO
COc1ccc(CCN2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)[NH2+][C@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)cc1OC	ZINC000103539247	555437481	/nfs/dbraw/zinc/43/74/81/555437481.db2.gz	SJXHNPWXFTVMHO-PIVZXJMWSA-N	1	0	592.048	3.283	50	10		KGCARO
COc1ccc(CCN2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)[NH2+][C@@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)cc1OC	ZINC000103539251	555437497	/nfs/dbraw/zinc/43/74/97/555437497.db2.gz	SJXHNPWXFTVMHO-RJRVYABOSA-N	1	0	592.048	3.283	50	10		KGCARO
COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@@H](C(=O)NCCCN4CCOCC4)[C@H]3C2)cc1	ZINC000245343493	572238967	/nfs/dbraw/zinc/23/89/67/572238967.db2.gz	PWWRQMLWJFDFQH-AOYPEHQESA-N	1	0	532.607	3.420	50	10		KGCARO
COc1ccc(N2CCN3c4ccc(C(F)(F)F)cc4C[C@H](C(=O)NCCCN4CCOCC4)[C@H]3C2)cc1	ZINC000245343494	572239005	/nfs/dbraw/zinc/23/90/05/572239005.db2.gz	PWWRQMLWJFDFQH-AZGAKELHSA-N	1	0	532.607	3.420	50	10		KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)[NH2+][C@@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)cc1	ZINC000248340987	572258401	/nfs/dbraw/zinc/25/84/01/572258401.db2.gz	VUAIQSVTXOLYCX-AUNXWYTLSA-N	1	0	576.005	3.404	50	10		KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)[NH2+][C@]4(C(=O)Nc5c4cc(C)cc5Cl)[C@H]3C2=O)cc1	ZINC000248340988	572258451	/nfs/dbraw/zinc/25/84/51/572258451.db2.gz	VUAIQSVTXOLYCX-UBHRBETOSA-N	1	0	576.005	3.404	50	10		KGCARO
CCN1CC[NH+](CCCC[NH2+]Cc2cc(I)cc(I)c2[O-])CC1	ZINC000252527833	572262516	/nfs/dbraw/zinc/26/25/16/572262516.db2.gz	DLWCFPQWLPJCBO-UHFFFAOYSA-N	1	0	543.231	3.109	50	10		KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)[NH2+][C@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1	ZINC000253486870	572290005	/nfs/dbraw/zinc/29/00/05/572290005.db2.gz	AJFGSRGPRBRSGY-BJWNKAMFSA-N	1	0	561.978	3.096	50	10		KGCARO
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](Cc4ccc(O)c(O)c4)[NH2+][C@@]4(C(=O)Nc5ccc(Cl)cc54)[C@H]3C2=O)cc1	ZINC000253486871	572290003	/nfs/dbraw/zinc/29/00/03/572290003.db2.gz	AJFGSRGPRBRSGY-UNESRPHWSA-N	1	0	561.978	3.096	50	10		KGCARO
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000253487972	572291159	/nfs/dbraw/zinc/29/11/59/572291159.db2.gz	USZYSDMBJDPRIF-GZCXFKAISA-N	1	0	811.878	3.158	50	10		KGCARO
CC[C@@]1(O)C[C@H](O[C@H]2C[C@H]([NH+](C)C)[C@@H](O[C@H]3C[C@@H](O)[C@@H](O[C@H]4CCC(=O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)c2c(O)c3c(cc2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000253487973	572291145	/nfs/dbraw/zinc/29/11/45/572291145.db2.gz	USZYSDMBJDPRIF-ZCSDBHQRSA-N	1	0	811.878	3.158	50	10		KGCARO
COc1ccc(N2CC[NH+](CCCNC(=O)[C@H]3[C@H](CO)[C@@H](O)c4cc5c(cc4[C@H]3c3cc(OC)c(OC)c(OC)c3)OCO5)CC2)cc1	ZINC000257189322	1059549188	/nfs/dbraw/zinc/54/91/88/1059549188.db2.gz	NQAPQYSRAHFICO-QIUCNVDHSA-N	1	0	663.768	3.182	50	10		KGCARO