smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(Cl)Cn1nnc(C(=O)[O-])c1C1CCCC1 ZINC000725255567 539201470 /nfs/dbraw/zinc/20/14/70/539201470.db2.gz DTQASTADYLERGA-UHFFFAOYSA-N -1 0 255.705 2.386 10 30 CEEERM N#Cc1cc(C(=O)[O-])c(F)cc1I ZINC000307028196 344719511 /nfs/dbraw/zinc/71/95/11/344719511.db2.gz MMMDYEZLROXJNS-UHFFFAOYSA-N -1 0 291.019 2.000 10 30 CEEERM N#Cc1cc(F)c(OC(F)(F)F)cc1CC(=O)[O-] ZINC000514275800 344925250 /nfs/dbraw/zinc/92/52/50/344925250.db2.gz TXFCWOVIBDXXID-UHFFFAOYSA-N -1 0 263.146 2.223 10 30 CEEERM CCCOC(=O)c1cc(C)c(C)cc1C([O-])=C[N+](=O)[O-] ZINC000584598298 344961814 /nfs/dbraw/zinc/96/18/14/344961814.db2.gz XOTJKOUQBIKTNX-UHFFFAOYSA-N -1 0 279.292 2.330 10 30 CEEERM COc1ccc2c(c1)O[C@@H]([C@H]1CCCO1)C/C2=N\[O-] ZINC000584636092 344971230 /nfs/dbraw/zinc/97/12/30/344971230.db2.gz XJTSFVDJZAMXNF-YDQJQLCKSA-N -1 0 263.293 2.204 10 30 CEEERM N#Cc1cc(NC(=O)N[C@@H]2CCC[C@H]2C(=O)[O-])ccc1F ZINC000085341833 179026580 /nfs/dbraw/zinc/02/65/80/179026580.db2.gz LNIGPNXKFWZZDO-ZYHUDNBSSA-N -1 0 291.282 2.072 10 30 CEEERM Cc1cc(C)c(C#N)c(SC[C@@H](C)C(=O)[O-])n1 ZINC000086111136 179232917 /nfs/dbraw/zinc/23/29/17/179232917.db2.gz ZAKPBWZIRRWYQP-MRVPVSSYSA-N -1 0 250.323 2.383 10 30 CEEERM C[C@H](CSc1nc2c(cc1C#N)CCC2)C(=O)[O-] ZINC000086111015 179233000 /nfs/dbraw/zinc/23/30/00/179233000.db2.gz XSFVOPVOWAPTJR-MRVPVSSYSA-N -1 0 262.334 2.255 10 30 CEEERM C=C[C@]1(CC(=O)[O-])CCN(C(=O)OC(C)(C)C)C1 ZINC000675053629 539697665 /nfs/dbraw/zinc/69/76/65/539697665.db2.gz PLCASJFPNYAGLB-CYBMUJFWSA-N -1 0 255.314 2.274 10 30 CEEERM C[C@H](Nc1ccc(C#N)cc1C(F)(F)F)C(=O)[O-] ZINC000090273555 179945530 /nfs/dbraw/zinc/94/55/30/179945530.db2.gz RBONMHBXHWQTEC-LURJTMIESA-N -1 0 258.199 2.462 10 30 CEEERM Cc1ncccc1[N-]S(=O)(=O)c1cccc(F)c1C#N ZINC000091497198 180172300 /nfs/dbraw/zinc/17/23/00/180172300.db2.gz KXGYEKLAGOCIPU-UHFFFAOYSA-N -1 0 291.307 2.202 10 30 CEEERM Cc1cc([N-]S(=O)(=O)c2cccc(F)c2C#N)ccn1 ZINC000092350086 180368312 /nfs/dbraw/zinc/36/83/12/180368312.db2.gz HDMGPXIOLVAFAI-UHFFFAOYSA-N -1 0 291.307 2.202 10 30 CEEERM C=CCN(CC(=O)[O-])c1ncccc1C(F)(F)F ZINC000092464552 180391399 /nfs/dbraw/zinc/39/13/99/180391399.db2.gz AINPADOUMMWRGA-UHFFFAOYSA-N -1 0 260.215 2.177 10 30 CEEERM C=CCN(CC(=O)[O-])C(=O)N(Cc1cccs1)C1CC1 ZINC000092467278 180391695 /nfs/dbraw/zinc/39/16/95/180391695.db2.gz ABAIERYCFCUFIX-UHFFFAOYSA-N -1 0 294.376 2.405 10 30 CEEERM C=CCN(CC(=O)[O-])C(=O)N(C)[C@H]1CCC[C@@H](C)C1 ZINC000092467253 180392002 /nfs/dbraw/zinc/39/20/02/180392002.db2.gz BMGWZRKAGLRLHG-NEPJUHHUSA-N -1 0 268.357 2.190 10 30 CEEERM C#CCN(CC(=O)[O-])[C@@H](C)c1cc(F)ccc1F ZINC000092491682 180396004 /nfs/dbraw/zinc/39/60/04/180396004.db2.gz AZRSTDILRLUIOP-VIFPVBQESA-N -1 0 253.248 2.046 10 30 CEEERM C#CCN(CC(=O)[O-])C(=O)C1CCC(C(C)(C)C)CC1 ZINC000092476553 180393834 /nfs/dbraw/zinc/39/38/34/180393834.db2.gz GMSHNOQEBZYLNX-UHFFFAOYSA-N -1 0 279.380 2.385 10 30 CEEERM C#CCN(CC(=O)[O-])Cc1cccc(C(F)(F)F)c1 ZINC000092490931 180395545 /nfs/dbraw/zinc/39/55/45/180395545.db2.gz HTOQIQAIXMKVCZ-UHFFFAOYSA-N -1 0 271.238 2.225 10 30 CEEERM C#CCN(CC(=O)[O-])[C@@H](C)c1ccc(OCC)cc1 ZINC000092491663 180395709 /nfs/dbraw/zinc/39/57/09/180395709.db2.gz IVHAKNHWJGTKPC-LBPRGKRZSA-N -1 0 261.321 2.166 10 30 CEEERM CC(C)(C)N(CC(=O)[O-])C(=O)/C=C/c1ccc(C#N)cc1 ZINC000092447442 180386925 /nfs/dbraw/zinc/38/69/25/180386925.db2.gz FZJBYASSRQPSBL-CMDGGOBGSA-N -1 0 286.331 2.283 10 30 CEEERM C=CCN(CC(=O)[O-])C(=O)c1ccc(Cl)cc1OC ZINC000092463167 180390158 /nfs/dbraw/zinc/39/01/58/180390158.db2.gz ADHYDZFUSSQAFO-UHFFFAOYSA-N -1 0 283.711 2.061 10 30 CEEERM Cc1c(C(F)(F)F)[n-]n(-c2cccc(C#N)c2)c1=O ZINC000111308900 186394778 /nfs/dbraw/zinc/39/47/78/186394778.db2.gz APVJWNHBEACKCZ-ZETCQYMHSA-N -1 0 267.210 2.459 10 30 CEEERM N#CCSCC(=O)Nc1cccc(Cl)c1C(=O)[O-] ZINC000111278072 186386982 /nfs/dbraw/zinc/38/69/82/186386982.db2.gz POFHEAQCLURNCF-UHFFFAOYSA-N -1 0 284.724 2.233 10 30 CEEERM CCN(CCC#N)c1nc(C(=O)[O-])nc2ccccc21 ZINC000111787275 186457205 /nfs/dbraw/zinc/45/72/05/186457205.db2.gz RPXYCPQLRQSMLT-UHFFFAOYSA-N -1 0 270.292 2.068 10 30 CEEERM COC(=O)Cc1cc(C#N)cc(OC(F)(F)F)c1[S-] ZINC000575393029 366271115 /nfs/dbraw/zinc/27/11/15/366271115.db2.gz CGWSRQZSPJEHTC-UHFFFAOYSA-N -1 0 291.250 2.461 10 30 CEEERM N#Cc1cc(C(=O)[O-])cc([N+](=O)[O-])c1OC(F)(F)F ZINC000575395371 366274980 /nfs/dbraw/zinc/27/49/80/366274980.db2.gz AKKRUOWQKKKNHW-UHFFFAOYSA-N -1 0 276.126 2.063 10 30 CEEERM N#CC(C#N)=C([O-])c1ccsc1Br ZINC000575487173 366292042 /nfs/dbraw/zinc/29/20/42/366292042.db2.gz MKMVBINCWFDTKX-UHFFFAOYSA-N -1 0 255.096 2.357 10 30 CEEERM CCN1C(=O)[C@H](CC(=O)[O-])S/C1=N/c1ccccc1 ZINC000503983082 285175530 /nfs/dbraw/zinc/17/55/30/285175530.db2.gz AJXQDJRRPGVYOT-NJERVBSYSA-N -1 0 278.333 2.113 10 30 CEEERM CCCN(c1cccc(F)c1C#N)[C@H]1COC[C@@H]1C(=O)[O-] ZINC000093396423 184671236 /nfs/dbraw/zinc/67/12/36/184671236.db2.gz HSEGFRLQASYGEY-FZMZJTMJSA-N -1 0 292.310 2.013 10 30 CEEERM N#Cc1ccc(N2Cc3ccccc3[C@H](C(=O)[O-])C2)nc1 ZINC000087612061 135051027 /nfs/dbraw/zinc/05/10/27/135051027.db2.gz PHJHZVIQERVEDN-CQSZACIVSA-N -1 0 279.299 2.142 10 30 CEEERM Cc1c(Br)ccc(C#N)c1CC(=O)[O-] ZINC000306822094 394518640 /nfs/dbraw/zinc/51/86/40/394518640.db2.gz MQVHJDCPZDPDFS-UHFFFAOYSA-N -1 0 254.083 2.256 10 30 CEEERM N#Cc1c(Cl)cc(CC(=O)[O-])cc1OC(F)F ZINC000575343050 395660196 /nfs/dbraw/zinc/66/01/96/395660196.db2.gz YLORLUNMLLHULT-UHFFFAOYSA-N -1 0 261.611 2.440 10 30 CEEERM N#Cc1cc(CC(=O)[O-])cc([N+](=O)[O-])c1C(F)F ZINC000575344270 395660284 /nfs/dbraw/zinc/66/02/84/395660284.db2.gz ZPTAEKTVGYZHPD-UHFFFAOYSA-N -1 0 256.164 2.031 10 30 CEEERM CCOC(=O)c1cc(C#N)c([O-])cc1OC(F)F ZINC000575385955 395663042 /nfs/dbraw/zinc/66/30/42/395663042.db2.gz POUPHTITSLUEPU-UHFFFAOYSA-N -1 0 257.192 2.042 10 30 CEEERM COC(=O)Cc1c(C#N)cc([S-])cc1OC(F)F ZINC000575388430 395663655 /nfs/dbraw/zinc/66/36/55/395663655.db2.gz IKDLLMOTCRJNTR-UHFFFAOYSA-N -1 0 273.260 2.164 10 30 CEEERM N#Cc1cccc(NC(=O)[C@@H]2CCCC[C@H]2C(=O)[O-])c1 ZINC000011757558 170439418 /nfs/dbraw/zinc/43/94/18/170439418.db2.gz KLXVIFGGQSUKAZ-CHWSQXEVSA-N -1 0 272.304 2.388 10 30 CEEERM N#Cc1ccccc1[N-]S(=O)(=O)c1ccccc1C#N ZINC000019422750 170792851 /nfs/dbraw/zinc/79/28/51/170792851.db2.gz ZGHJIZLKVUTPDW-UHFFFAOYSA-N -1 0 283.312 2.231 10 30 CEEERM N#CCCCOc1c(C(=O)[O-])cnn1-c1ccccc1 ZINC000019844327 170893129 /nfs/dbraw/zinc/89/31/29/170893129.db2.gz QPAVMTJWWSGTCV-UHFFFAOYSA-N -1 0 271.276 2.253 10 30 CEEERM N#Cc1cccnc1NCCc1ccc(C(=O)[O-])cc1 ZINC000035225012 172069820 /nfs/dbraw/zinc/06/98/20/172069820.db2.gz AFYJTLRZSVVURC-UHFFFAOYSA-N -1 0 267.288 2.306 10 30 CEEERM N#Cc1ccc([N-]S(=O)(=O)c2cnc(Cl)s2)cc1 ZINC000035233047 172072794 /nfs/dbraw/zinc/07/27/94/172072794.db2.gz JFMYSMZJJMNELT-UHFFFAOYSA-N -1 0 299.764 2.469 10 30 CEEERM N#Cc1ccsc1NC(=O)CCSCCC(=O)[O-] ZINC000037404669 173180720 /nfs/dbraw/zinc/18/07/20/173180720.db2.gz URBFZMZQYLAOAC-UHFFFAOYSA-N -1 0 284.362 2.156 10 30 CEEERM C=CCN(C(C)C)S(=O)(=O)c1ccsc1C(=O)[O-] ZINC000037837879 173795535 /nfs/dbraw/zinc/79/55/35/173795535.db2.gz PRLJXNKWEVMVHC-UHFFFAOYSA-N -1 0 289.378 2.031 10 30 CEEERM C=CCNC(=O)N[C@@H](CCC(=O)[O-])c1ccccc1 ZINC000040521505 174310353 /nfs/dbraw/zinc/31/03/53/174310353.db2.gz QNWXWZKYHUFOMS-LBPRGKRZSA-N -1 0 262.309 2.078 10 30 CEEERM C=CCN(CC=C)C(=O)N[C@H](C(=O)[O-])c1ccccc1 ZINC000040521600 174310487 /nfs/dbraw/zinc/31/04/87/174310487.db2.gz HRVQAFNBMFLPNE-ZDUSSCGKSA-N -1 0 274.320 2.196 10 30 CEEERM CC[C@H](C)N(CC(=O)[O-])C(=O)Nc1cccc(F)c1C#N ZINC000040581486 174344844 /nfs/dbraw/zinc/34/48/44/174344844.db2.gz LBHRBVGVACMDAY-VIFPVBQESA-N -1 0 293.298 2.414 10 30 CEEERM CC(C)N(CC(=O)[O-])C(=O)Nc1cccc(F)c1C#N ZINC000040581478 174345002 /nfs/dbraw/zinc/34/50/02/174345002.db2.gz FPYXMSQCHNWUJN-UHFFFAOYSA-N -1 0 279.271 2.024 10 30 CEEERM O=C([O-])c1cc([N+](=O)[O-])cn1CC#Cc1ccccc1 ZINC000051814606 175525469 /nfs/dbraw/zinc/52/54/69/175525469.db2.gz XOAHZUBMYQJTGZ-UHFFFAOYSA-N -1 0 270.244 2.146 10 30 CEEERM C=CCn1c(SCC(=O)[O-])nnc1-c1ccccc1F ZINC000064871618 175699080 /nfs/dbraw/zinc/69/90/80/175699080.db2.gz INSKSTHFLSLLFC-UHFFFAOYSA-N -1 0 293.323 2.447 10 30 CEEERM C=C(C)CN(CC)C(=O)N[C@H]1CCC[C@@H](C(=O)[O-])C1 ZINC000070571594 175987243 /nfs/dbraw/zinc/98/72/43/175987243.db2.gz KTICSBUQUHPARU-NEPJUHHUSA-N -1 0 268.357 2.237 10 30 CEEERM CC[C@H](C(=O)[O-])N(C)c1nc2ccccc2cc1C#N ZINC000071385581 176147250 /nfs/dbraw/zinc/14/72/50/176147250.db2.gz TZCVDFWFHTYHOA-CYBMUJFWSA-N -1 0 269.304 2.406 10 30 CEEERM N#C[C@H]1c2ccc3ccccc3c2C(=O)N1CCC(=O)[O-] ZINC000071679891 176244879 /nfs/dbraw/zinc/24/48/79/176244879.db2.gz CIDLGIKXXHZJGA-ZDUSSCGKSA-N -1 0 280.283 2.335 10 30 CEEERM C=CCC[C@H](NC(=O)[C@@H](C)c1ccc(OC)cc1)C(=O)[O-] ZINC000262878224 330036145 /nfs/dbraw/zinc/03/61/45/330036145.db2.gz KGJUDAGLADDVRW-FZMZJTMJSA-N -1 0 291.347 2.334 10 30 CEEERM C=CCC1(CNC(=O)N(C)C[C@H](C)C(=O)[O-])CCCC1 ZINC000263346250 330052660 /nfs/dbraw/zinc/05/26/60/330052660.db2.gz GQNYLHKNMHUXKJ-LBPRGKRZSA-N -1 0 282.384 2.485 10 30 CEEERM CCN(C[C@@H](C)C(=O)[O-])C(=O)Nc1cccc(C#N)c1 ZINC000061216738 521194402 /nfs/dbraw/zinc/19/44/02/521194402.db2.gz GOIDVJIKEWHXDA-SNVBAGLBSA-N -1 0 275.308 2.133 10 30 CEEERM COc1cc(N)c(C(=O)[O-])cc1OCCCCC#N ZINC000049578957 522621178 /nfs/dbraw/zinc/62/11/78/522621178.db2.gz ZANKHILSJUYJIM-UHFFFAOYSA-N -1 0 264.281 2.048 10 30 CEEERM CC[C@@]1(C(=O)[O-])CCCN(C(=O)N(CCC#N)C2CC2)C1 ZINC000062875557 523699927 /nfs/dbraw/zinc/69/99/27/523699927.db2.gz ICMFROUHGQAFJP-OAHLLOKOSA-N -1 0 293.367 2.061 10 30 CEEERM CCc1cc(SCC(=O)[O-])n(-c2ccc(C#N)cc2)n1 ZINC000052307457 523842098 /nfs/dbraw/zinc/84/20/98/523842098.db2.gz LXNMXUWSUMVGTA-UHFFFAOYSA-N -1 0 287.344 2.483 10 30 CEEERM CN(C(=O)[C@H]1CC=CC[C@H]1C(=O)[O-])c1ccc(C#N)cc1 ZINC000061979888 523907684 /nfs/dbraw/zinc/90/76/84/523907684.db2.gz AMTRNVRVJSBJEB-UONOGXRCSA-N -1 0 284.315 2.188 10 30 CEEERM Cc1ccc(N(CC(=O)[O-])Cc2cccnc2C#N)cc1 ZINC000061659504 524896005 /nfs/dbraw/zinc/89/60/05/524896005.db2.gz PLAWQVXWAVNNHW-UHFFFAOYSA-N -1 0 281.315 2.353 10 30 CEEERM Cc1ccc(C#N)c(N2CCCC[C@H]2CCC(=O)[O-])n1 ZINC000050923708 525991649 /nfs/dbraw/zinc/99/16/49/525991649.db2.gz BPPNXIWGTJAYFI-ZDUSSCGKSA-N -1 0 273.336 2.485 10 30 CEEERM C[C@@H](C#N)CN(C)C(=O)Nc1cc(F)c(F)cc1C(=O)[O-] ZINC000061564963 526235395 /nfs/dbraw/zinc/23/53/95/526235395.db2.gz LCEBBOPOZVMKEU-ZETCQYMHSA-N -1 0 297.261 2.286 10 30 CEEERM N#CCCCCS(=O)(=O)c1ccc(CCC(=O)[O-])cc1 ZINC000049578840 526445169 /nfs/dbraw/zinc/44/51/69/526445169.db2.gz SDRXHTUMSJLAGX-UHFFFAOYSA-N -1 0 295.360 2.171 10 30 CEEERM N#Cc1cccc(NC(=O)N2CCC[C@@H]2CC(=O)[O-])c1 ZINC000048756030 526719295 /nfs/dbraw/zinc/71/92/95/526719295.db2.gz NDSMSJDXOWPNBS-GFCCVEGCSA-N -1 0 273.292 2.029 10 30 CEEERM N#Cc1ccc(NS(=O)(=O)/C=C/c2ccccc2)nc1 ZINC000174002288 639888374 /nfs/dbraw/zinc/88/83/74/639888374.db2.gz HSSQXRNVKAWCRR-CMDGGOBGSA-N -1 0 285.328 2.366 10 30 CEEERM C#CCOc1cc(Br)ccc1C(=O)[O-] ZINC000044483415 362153331 /nfs/dbraw/zinc/15/33/31/362153331.db2.gz QSNVVLSQGYCZDT-UHFFFAOYSA-N -1 0 255.067 2.159 10 30 CEEERM N/N=C/c1cc(Br)cc(Br)c1[O-] ZINC000007276359 343358281 /nfs/dbraw/zinc/35/82/81/343358281.db2.gz WGISJQWCEKUGQI-QDEBKDIKSA-N -1 0 293.946 2.210 10 30 CEEERM COc1c(Br)ccc(C#N)c1C(=O)[O-] ZINC000306601130 344715126 /nfs/dbraw/zinc/71/51/26/344715126.db2.gz JWQPVUUMXATMCX-UHFFFAOYSA-N -1 0 256.055 2.028 10 30 CEEERM N#Cc1c(F)c(Br)ccc1CC(=O)[O-] ZINC000306908885 344718431 /nfs/dbraw/zinc/71/84/31/344718431.db2.gz GXOSHRIKQDZIIH-UHFFFAOYSA-N -1 0 258.046 2.087 10 30 CEEERM N#Cc1c([N+](=O)[O-])ccc(C(F)(F)F)c1CC(=O)[O-] ZINC000514272973 344925399 /nfs/dbraw/zinc/92/53/99/344925399.db2.gz KLDKUAGKZOCMCR-UHFFFAOYSA-N -1 0 274.154 2.112 10 30 CEEERM COc1ccc(CC(=O)[O-])c(C#N)c1OC(F)(F)F ZINC000514276389 344925732 /nfs/dbraw/zinc/92/57/32/344925732.db2.gz QHZCVGKNIXMPDZ-UHFFFAOYSA-N -1 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/nfs/dbraw/zinc/70/16/76/328701676.db2.gz IPTCVKRHHBFWEP-ZANVPECISA-N -1 0 268.313 2.000 10 30 CEEERM C#CCCOc1cc(/C=C/C(=O)[O-])ccc1[N+](=O)[O-] ZINC000050518182 518251996 /nfs/dbraw/zinc/25/19/96/518251996.db2.gz SHMUYXRVSJKBMA-FNORWQNLSA-N -1 0 261.233 2.095 10 30 CEEERM C=C(C)CN(CC)C(=O)N(CC)C[C@@H](C)C(=O)[O-] ZINC000061223205 518595176 /nfs/dbraw/zinc/59/51/76/518595176.db2.gz WMVOCFMAASVJRW-LLVKDONJSA-N -1 0 256.346 2.047 10 30 CEEERM C=CCN(CC=C)C(=O)CSc1ccc(C(=O)[O-])o1 ZINC000069335856 518762055 /nfs/dbraw/zinc/76/20/55/518762055.db2.gz ICNYIQLTEKESDL-UHFFFAOYSA-N -1 0 281.333 2.271 10 30 CEEERM CCN(C[C@@H](C)C(=O)[O-])C(=O)Nc1ccc(C#N)cc1 ZINC000061216778 521194478 /nfs/dbraw/zinc/19/44/78/521194478.db2.gz PUFCYYMXABGAOR-SNVBAGLBSA-N -1 0 275.308 2.133 10 30 CEEERM CCN(c1ccc(C#N)cc1F)[C@H](C)CC(=O)[O-] ZINC000061181764 521480271 /nfs/dbraw/zinc/48/02/71/521480271.db2.gz CETYAAMCKSBUSN-SECBINFHSA-N -1 0 250.273 2.387 10 30 CEEERM CCN(c1ccc([N+](=O)[O-])cc1C#N)C(C)(C)C(=O)[O-] ZINC000061171551 521493292 /nfs/dbraw/zinc/49/32/92/521493292.db2.gz PITUUIOFRKFKER-UHFFFAOYSA-N -1 0 277.280 2.156 10 30 CEEERM CN(C(=O)CC(C)(C)CC(=O)[O-])c1ccc(C#N)cc1 ZINC000061979905 523793159 /nfs/dbraw/zinc/79/31/59/523793159.db2.gz HOAHPFROOSXFFC-UHFFFAOYSA-N -1 0 274.320 2.412 10 30 CEEERM Cc1ccc(C#N)cc1NC(=O)N(CC(=O)[O-])C(C)C ZINC000050436225 525999089 /nfs/dbraw/zinc/99/90/89/525999089.db2.gz LUVRHRRDJWMGDS-UHFFFAOYSA-N -1 0 275.308 2.194 10 30 CEEERM C[C@H](CC#N)N(C)C(=O)Nc1cc(F)ccc1C(=O)[O-] ZINC000063096905 526217595 /nfs/dbraw/zinc/21/75/95/526217595.db2.gz QEJIWCITOAGAIS-MRVPVSSYSA-N -1 0 279.271 2.290 10 30 CEEERM N#Cc1cc(N[C@@H](C(=O)[O-])C2CC2)nc2ccccc12 ZINC000068769505 526573572 /nfs/dbraw/zinc/57/35/72/526573572.db2.gz DOXXTHJJNYVZPK-CQSZACIVSA-N -1 0 267.288 2.382 10 30 CEEERM N#Cc1cc(Sc2cc(C(=O)[O-])ccn2)ccn1 ZINC000061811519 526575006 /nfs/dbraw/zinc/57/50/06/526575006.db2.gz JAWPZYSEIUCKQM-UHFFFAOYSA-N -1 0 257.274 2.198 10 30 CEEERM 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