smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C(=CNCC(=O)[O-])C(C)=O ZINC000001868951 520392320 /nfs/dbraw/zinc/39/23/20/520392320.db2.gz ZUOFRJANHBYZFX-QPJJXVBHSA-N -1 0 215.205 -0.303 10 30 BBEERM C=CCN1CCN(C(=O)CC(=O)[O-])CC1 ZINC000002456727 166355993 /nfs/dbraw/zinc/35/59/93/166355993.db2.gz GORRIGXZQDQHQV-UHFFFAOYSA-N -1 0 212.249 -0.209 10 30 BBEERM N#CCCN1CCN(C(=O)CCC(=O)[O-])CC1 ZINC000002457037 188275113 /nfs/dbraw/zinc/27/51/13/188275113.db2.gz NTEJCQPTEUTUSZ-UHFFFAOYSA-N -1 0 239.275 -0.091 10 30 BBEERM O=C([O-])[C@H](CS)NC(=O)[C@@H]1CCC(=S)N1 ZINC000003810161 182286970 /nfs/dbraw/zinc/28/69/70/182286970.db2.gz GRRYKTAZNOFTOA-WHFBIAKZSA-N -1 0 248.329 -0.435 10 30 BBEERM C=C(C)C(=O)OCCOS(=O)(=O)[O-] ZINC000004977214 386793632 /nfs/dbraw/zinc/79/36/32/386793632.db2.gz ATZXURVLNCRXQJ-UHFFFAOYSA-N -1 0 210.207 -0.075 10 30 BBEERM [NH3+][C@@H](CC1=CC(=O)C([O-])=CC1=O)C(=O)[O-] ZINC000005114045 384465712 /nfs/dbraw/zinc/46/57/12/384465712.db2.gz YWRFBISQAMHSIX-YFKPBYRVSA-N -1 0 211.173 -0.692 10 30 endogenous,in-man BBEERM CC(=O)N1C(=S)[C@@H](C(=O)[O-])OC[C@H]1C#N ZINC000005160104 384103409 /nfs/dbraw/zinc/10/34/09/384103409.db2.gz HJRFYKCNCXAIPA-RITPCOANSA-N -1 0 228.229 -0.462 10 30 BBEERM CC(=O)N1C(=S)[C@H](C(=O)[O-])OC[C@H]1C#N ZINC000005160105 342759147 /nfs/dbraw/zinc/75/91/47/342759147.db2.gz HJRFYKCNCXAIPA-PHDIDXHHSA-N -1 0 228.229 -0.462 10 30 BBEERM CC(=O)N1C(=S)[C@@H](C(=O)[O-])OC[C@@H]1C#N ZINC000005160112 384103520 /nfs/dbraw/zinc/10/35/20/384103520.db2.gz HJRFYKCNCXAIPA-WDSKDSINSA-N -1 0 228.229 -0.462 10 30 BBEERM CC(=O)N1C(=S)[C@H](C(=O)[O-])OC[C@@H]1C#N ZINC000005160115 188457960 /nfs/dbraw/zinc/45/79/60/188457960.db2.gz HJRFYKCNCXAIPA-NTSWFWBYSA-N -1 0 228.229 -0.462 10 30 BBEERM CC(=O)N[C@@H](CS[C@H](C#N)CO)C(=O)[O-] ZINC000005167352 346611582 /nfs/dbraw/zinc/61/15/82/346611582.db2.gz 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/nfs/dbraw/zinc/32/27/55/181322755.db2.gz WVJIMCSZKPHHQC-UHFFFAOYSA-N -1 0 243.244 -0.653 10 30 BBEERM NC(N)=NS(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000013808047 181323268 /nfs/dbraw/zinc/32/32/68/181323268.db2.gz URQLMPPWMCKMHJ-UHFFFAOYSA-N -1 0 243.244 -0.653 10 30 BBEERM [NH3+][C@H](CC1=CC(=O)C([O-])=CC1=O)C(=O)[O-] ZINC000014881177 560227347 /nfs/dbraw/zinc/22/73/47/560227347.db2.gz AGMJSPIGDFKRRO-RXMQYKEDSA-N -1 0 211.173 -0.692 10 30 in-vitro BBEERM N#CCCNC(=O)CSCC(=O)[O-] ZINC000019265244 188172445 /nfs/dbraw/zinc/17/24/45/188172445.db2.gz WTTUMMHBZUPDJR-UHFFFAOYSA-N -1 0 202.235 -0.166 10 30 BBEERM N#Cc1cccc(C(=O)N[C@H](CO)C(=O)[O-])c1 ZINC000019391039 181136161 /nfs/dbraw/zinc/13/61/61/181136161.db2.gz ZLXCTJCPODZEFS-SECBINFHSA-N -1 0 234.211 -0.266 10 30 BBEERM N#Cc1cccc(C(=O)N[C@@H](CO)C(=O)[O-])c1 ZINC000019391042 181136253 /nfs/dbraw/zinc/13/62/53/181136253.db2.gz ZLXCTJCPODZEFS-VIFPVBQESA-N -1 0 234.211 -0.266 10 30 BBEERM C#CC(=O)N[C@H](CCSC)C(=O)[O-] ZINC000019430060 166109358 /nfs/dbraw/zinc/10/93/58/166109358.db2.gz HVIBIAHVYSCIMQ-ZCFIWIBFSA-N -1 0 201.247 -0.058 10 30 BBEERM C#CC(=O)N[C@@H](CCSC)C(=O)[O-] ZINC000019430062 166109572 /nfs/dbraw/zinc/10/95/72/166109572.db2.gz HVIBIAHVYSCIMQ-LURJTMIESA-N -1 0 201.247 -0.058 10 30 BBEERM C=CCNC(=O)CSC[C@H]([NH3+])C(=O)[O-] ZINC000019487223 166372691 /nfs/dbraw/zinc/37/26/91/166372691.db2.gz ZBDQIDFGYCYBQX-LURJTMIESA-N -1 0 218.278 -0.566 10 30 BBEERM C#CC(=O)N[C@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000019503983 166108805 /nfs/dbraw/zinc/10/88/05/166108805.db2.gz ROWRNLFGCYJSDA-SSDOTTSWSA-N -1 0 207.189 -0.845 10 30 BBEERM C#CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-] ZINC000019503984 166108122 /nfs/dbraw/zinc/10/81/22/166108122.db2.gz ROWRNLFGCYJSDA-ZETCQYMHSA-N -1 0 207.189 -0.845 10 30 BBEERM C#CCNC(=O)CS[C@H](C)C(=O)[O-] ZINC000019504477 166173295 /nfs/dbraw/zinc/17/32/95/166173295.db2.gz VYBLWDHKDGGFSH-ZCFIWIBFSA-N -1 0 201.247 -0.058 10 30 BBEERM C#CCNC(=O)CS[C@@H](C)C(=O)[O-] ZINC000019504478 166173245 /nfs/dbraw/zinc/17/32/45/166173245.db2.gz VYBLWDHKDGGFSH-LURJTMIESA-N -1 0 201.247 -0.058 10 30 BBEERM N#CCNC(=O)CSCCC(=O)[O-] ZINC000019506371 181042654 /nfs/dbraw/zinc/04/26/54/181042654.db2.gz ZCXLZZAFGWDJEV-UHFFFAOYSA-N -1 0 202.235 -0.166 10 30 BBEERM C#CCNC(=O)CSCCC(=O)[O-] ZINC000019519587 166172846 /nfs/dbraw/zinc/17/28/46/166172846.db2.gz IOIJCBRUQINLMZ-UHFFFAOYSA-N -1 0 201.247 -0.056 10 30 BBEERM C[C@H](O)[C@@H](NC(=O)C#Cc1ccccc1)C(=O)[O-] ZINC000019519708 177007161 /nfs/dbraw/zinc/00/71/61/177007161.db2.gz JVUQUMFCEWHFBR-JOYOIKCWSA-N -1 0 247.250 -0.012 10 30 BBEERM C[C@H](O)[C@H](NC(=O)C#Cc1ccccc1)C(=O)[O-] ZINC000019519710 177013704 /nfs/dbraw/zinc/01/37/04/177013704.db2.gz JVUQUMFCEWHFBR-CABZTGNLSA-N -1 0 247.250 -0.012 10 30 BBEERM CN(CCC#N)C(=O)NC(=O)/C=C/C(=O)[O-] ZINC000020217986 172664577 /nfs/dbraw/zinc/66/45/77/172664577.db2.gz LCKFOUAODCBKSM-ONEGZZNKSA-N -1 0 225.204 -0.291 10 30 BBEERM C=CCNC(=O)c1ccn(CC(=O)[O-])n1 ZINC000020315941 166393990 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/nfs/dbraw/zinc/35/60/16/188356016.db2.gz CVFXMLXLNNEEJM-YUMQZZPRSA-N -1 0 233.289 -0.144 10 30 BBEERM C=C[C@@H](O)CSC[C@@H](NC(C)=O)C(=O)[O-] ZINC000022047410 350066979 /nfs/dbraw/zinc/06/69/79/350066979.db2.gz FKFOCGZWTJHIGU-HTQZYQBOSA-N -1 0 233.289 -0.144 10 30 in-vitro BBEERM C=C[C@H](O)CSC[C@@H](NC(C)=O)C(=O)[O-] ZINC000022047415 385889469 /nfs/dbraw/zinc/88/94/69/385889469.db2.gz FKFOCGZWTJHIGU-JGVFFNPUSA-N -1 0 233.289 -0.144 10 30 in-vitro BBEERM N#Cc1ccc(N2C[C@H](O)C[C@@H]2C(=O)[O-])nc1 ZINC000022171998 181117235 /nfs/dbraw/zinc/11/72/35/181117235.db2.gz FYXNCRWWBKIJLU-RKDXNWHRSA-N -1 0 233.227 -0.023 10 30 BBEERM N#Cc1ccc(N2C[C@@H](O)C[C@@H]2C(=O)[O-])nc1 ZINC000022172001 181116244 /nfs/dbraw/zinc/11/62/44/181116244.db2.gz FYXNCRWWBKIJLU-DTWKUNHWSA-N -1 0 233.227 -0.023 10 30 BBEERM N#Cc1ccc(C(=O)N[C@H](CO)C(=O)[O-])cc1 ZINC000022215986 187254887 /nfs/dbraw/zinc/25/48/87/187254887.db2.gz JOTAPSDGZFSBDS-SECBINFHSA-N -1 0 234.211 -0.266 10 30 BBEERM N#Cc1ccc(C(=O)N[C@@H](CO)C(=O)[O-])cc1 ZINC000022215989 181101221 /nfs/dbraw/zinc/10/12/21/181101221.db2.gz JOTAPSDGZFSBDS-VIFPVBQESA-N -1 0 234.211 -0.266 10 30 BBEERM N#Cc1cccnc1N1C[C@H](O)C[C@@H]1C(=O)[O-] ZINC000022217441 181152416 /nfs/dbraw/zinc/15/24/16/181152416.db2.gz FWZYLPLHOIVUJD-RKDXNWHRSA-N -1 0 233.227 -0.023 10 30 BBEERM N#Cc1cccnc1N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000022217443 181151818 /nfs/dbraw/zinc/15/18/18/181151818.db2.gz FWZYLPLHOIVUJD-DTWKUNHWSA-N -1 0 233.227 -0.023 10 30 BBEERM N#Cc1ccnc(N2C[C@H](O)C[C@@H]2C(=O)[O-])c1 ZINC000022223073 181155929 /nfs/dbraw/zinc/15/59/29/181155929.db2.gz FQENMAHPNBMUPN-RKDXNWHRSA-N -1 0 233.227 -0.023 10 30 BBEERM N#Cc1ccnc(N2C[C@@H](O)C[C@@H]2C(=O)[O-])c1 ZINC000022223075 181155932 /nfs/dbraw/zinc/15/59/32/181155932.db2.gz FQENMAHPNBMUPN-DTWKUNHWSA-N -1 0 233.227 -0.023 10 30 BBEERM N#[N+]c1cc(S(=O)(=O)[O-])ccc1[O-] ZINC000026285012 183317567 /nfs/dbraw/zinc/31/75/67/183317567.db2.gz KUUWHCNUZOMVDB-UHFFFAOYSA-N -1 0 200.175 -0.432 10 30 BBEERM N#Cc1cccc(-n2ncc(=O)[n-]c2=O)c1 ZINC000029558566 188358412 /nfs/dbraw/zinc/35/84/12/188358412.db2.gz QWXMZWHOTGHQMS-UHFFFAOYSA-N -1 0 214.184 -0.208 10 30 BBEERM CC(C)C[C@H]([NH3+])C(=O)N[C@@H](CS)C(=O)[O-] ZINC000034117610 571749889 /nfs/dbraw/zinc/74/98/89/571749889.db2.gz HIZYETOZLYFUFF-BQBZGAKWSA-N -1 0 234.321 -0.141 10 30 endogenous,in-man BBEERM N#Cc1cccnc1NCC(=O)NCC(=O)[O-] ZINC000035384623 181152311 /nfs/dbraw/zinc/15/23/11/181152311.db2.gz UGJRDHIJRKEVPD-UHFFFAOYSA-N -1 0 234.215 -0.434 10 30 BBEERM N#Cc1ccc(NCC(=O)NCC(=O)[O-])nc1 ZINC000035384640 181119900 /nfs/dbraw/zinc/11/99/00/181119900.db2.gz LLPJARQAAKVHSI-UHFFFAOYSA-N -1 0 234.215 -0.434 10 30 BBEERM N#Cc1ccnc(NCC(=O)NCC(=O)[O-])c1 ZINC000035384647 181156501 /nfs/dbraw/zinc/15/65/01/181156501.db2.gz INFQDDOFCRCVOV-UHFFFAOYSA-N -1 0 234.215 -0.434 10 30 BBEERM C#CC(=O)N1CCN(CCC(=O)[O-])CC1 ZINC000035686932 166108674 /nfs/dbraw/zinc/10/86/74/166108674.db2.gz VTFTUNMSKSNPPA-UHFFFAOYSA-N -1 0 210.233 -0.762 10 30 BBEERM C=CCNC(=O)CN1N=C(C(=O)[O-])CCC1=O ZINC000036771732 166368494 /nfs/dbraw/zinc/36/84/94/166368494.db2.gz ZRTQUAKXBDXWLJ-UHFFFAOYSA-N -1 0 239.231 -0.648 10 30 BBEERM C#CCNC(=O)[C@@H](C)n1cc(C(=O)[O-])cn1 ZINC000036777900 188459630 /nfs/dbraw/zinc/45/96/30/188459630.db2.gz VBOZALOIMYWZRA-SSDOTTSWSA-N -1 0 221.216 -0.108 10 30 BBEERM N#CCNC(=O)Cn1cc(C(=O)[O-])cn1 ZINC000036777967 181042747 /nfs/dbraw/zinc/04/27/47/181042747.db2.gz IXFQGONXTXHYFU-UHFFFAOYSA-N -1 0 208.177 -0.779 10 30 BBEERM C#CCNC(=O)Cn1cc(C(=O)[O-])cn1 ZINC000036777990 166172829 /nfs/dbraw/zinc/17/28/29/166172829.db2.gz HMEXXNBYHCMWFQ-UHFFFAOYSA-N -1 0 207.189 -0.669 10 30 BBEERM Cc1nn(CC(=O)NCC#N)c(C)c1C(=O)[O-] ZINC000036778144 180385092 /nfs/dbraw/zinc/38/50/92/180385092.db2.gz XZSUDSDGUGRFTL-UHFFFAOYSA-N -1 0 236.231 -0.162 10 30 BBEERM C#CCNC(=O)Cn1nc(C)c(C(=O)[O-])c1C ZINC000036778172 166172946 /nfs/dbraw/zinc/17/29/46/166172946.db2.gz ZYWLQUZDYPQAPM-UHFFFAOYSA-N -1 0 235.243 -0.052 10 30 BBEERM N#CCSCC(=O)N1C[C@@H](O)C[C@H]1C(=O)[O-] ZINC000037449835 188280494 /nfs/dbraw/zinc/28/04/94/188280494.db2.gz LFTKZODFWBZXAJ-BQBZGAKWSA-N -1 0 244.272 -0.710 10 30 BBEERM N#CCSCC(=O)N1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000037449836 188460714 /nfs/dbraw/zinc/46/07/14/188460714.db2.gz LFTKZODFWBZXAJ-RQJHMYQMSA-N -1 0 244.272 -0.710 10 30 BBEERM N#CCSCC(=O)N1C[C@@H](O)C[C@@H]1C(=O)[O-] ZINC000037449837 188281040 /nfs/dbraw/zinc/28/10/40/188281040.db2.gz LFTKZODFWBZXAJ-NKWVEPMBSA-N -1 0 244.272 -0.710 10 30 BBEERM CS(=O)(=O)[N-]c1ncc(C#CCO)s1 ZINC000037471258 348612955 /nfs/dbraw/zinc/61/29/55/348612955.db2.gz XDLZGRKZPKYTFZ-UHFFFAOYSA-N -1 0 232.286 -0.142 10 30 BBEERM N#CCN(CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000037474194 181040539 /nfs/dbraw/zinc/04/05/39/181040539.db2.gz UHKYJMTYONJHSL-SSDOTTSWSA-N -1 0 232.261 -0.916 10 30 BBEERM N#CCN(CC(=O)[O-])[C@H]1CCS(=O)(=O)C1 ZINC000037474195 181040298 /nfs/dbraw/zinc/04/02/98/181040298.db2.gz UHKYJMTYONJHSL-ZETCQYMHSA-N -1 0 232.261 -0.916 10 30 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