smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC1(OC)C[C@@H](C(=O)[O-])N(C(=O)[C@H](C)CS)C1 ZINC000027992060 171542517 /nfs/dbraw/zinc/54/25/17/171542517.db2.gz HGJZUVHTFSPDPZ-SFYZADRCSA-N -1 0 277.342 0.227 1 30 CCEFRM Cn1c(NN)nc(-c2ccccc2[O-])c(C#N)c1=O ZINC000072180300 176334600 /nfs/dbraw/zinc/33/46/00/176334600.db2.gz PBTBTRFQLATXHN-UHFFFAOYSA-N -1 0 257.253 0.310 1 30 CCEFRM C[C@H](CS)C(=O)N(CC(=O)[O-])C[C@@H]1CCCO1 ZINC000027726812 581094763 /nfs/dbraw/zinc/09/47/63/581094763.db2.gz IRTCUELFDCFLIK-BDAKNGLRSA-N -1 0 261.343 0.645 1 30 CCEFRM O=c1[n-]oc(O)c1CCS(=O)(=O)c1ccccc1 ZINC000040514807 174306555 /nfs/dbraw/zinc/30/65/55/174306555.db2.gz PRSLAGRNNMGZEM-SECBINFHSA-N -1 0 269.278 0.055 1 30 CCEFRM C[C@@H](CS)C(=O)N(CC(=O)[O-])C[C@@H]1CCCO1 ZINC000027726805 581094838 /nfs/dbraw/zinc/09/48/38/581094838.db2.gz IRTCUELFDCFLIK-IUCAKERBSA-N -1 0 261.343 0.645 1 30 CCEFRM 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O=C([O-])[C@@H](CS)NC=C1N=C(c2ccccc2)OC1=O ZINC000034172423 171833576 /nfs/dbraw/zinc/83/35/76/171833576.db2.gz PGAUWCGYNYBOOC-OLKPEBQYSA-N -1 0 292.316 0.804 1 30 CCEFRM Cc1ccc([C@@H](OCC(=O)NO)[P@@](=O)([O-])O)cc1 ZINC000095552558 185008747 /nfs/dbraw/zinc/00/87/47/185008747.db2.gz MHACMGKSNPRZGQ-JTQLQIEISA-N -1 0 275.197 0.693 1 30 CCEFRM O=C([N-][C@H]1CC2(C=CC(=O)C=C2)OC1=O)C(F)(F)F ZINC000005600568 170118197 /nfs/dbraw/zinc/11/81/97/170118197.db2.gz NSIRBHFKCPLJTA-ZETCQYMHSA-N -1 0 275.182 0.414 1 30 CCEFRM O=C(NCS(=O)(=O)[O-])[C@H](CS)Cc1ccccc1 ZINC000013449647 170550903 /nfs/dbraw/zinc/55/09/03/170550903.db2.gz ZEJXUDQQYSULRE-JTQLQIEISA-N -1 0 289.378 0.737 1 30 CCEFRM C[C@H](CS)C(=O)N(CC(=O)[O-])C[C@H]1CCCO1 ZINC000027726826 581094817 /nfs/dbraw/zinc/09/48/17/581094817.db2.gz IRTCUELFDCFLIK-RKDXNWHRSA-N -1 0 261.343 0.645 1 30 CCEFRM C#CCN(CC(=O)[O-])C(=O)[C@H](C)CSC(C)=O ZINC000027727152 171530012 /nfs/dbraw/zinc/53/00/12/171530012.db2.gz YKKDUJANKMWJBS-MRVPVSSYSA-N -1 0 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ZINC000006582762 170215582 /nfs/dbraw/zinc/21/55/82/170215582.db2.gz UJYYKFRQODCFBI-UHFFFAOYSA-N -1 0 267.248 0.873 1 30 CCEFRM CC(=O)N(O)CC[C@@H](c1cccnc1)[P@@](=O)([O-])O ZINC000095583559 185012701 /nfs/dbraw/zinc/01/27/01/185012701.db2.gz WKCQIDHYRKCIEN-JTQLQIEISA-N -1 0 274.213 0.928 1 30 CCEFRM N#Cc1c(=O)[n-]sc1NCCCN1CCOCC1 ZINC000040763169 174397063 /nfs/dbraw/zinc/39/70/63/174397063.db2.gz PWCBRVVDNHABIW-UHFFFAOYSA-N -1 0 268.342 0.855 1 30 CCEFRM N#C/C(Cn1c[n+](N=C([O-])Nc2ccccc2)cn1)=N\[O-] ZINC000018205677 260111997 /nfs/dbraw/zinc/11/19/97/260111997.db2.gz JVIGYPHZSCSUTN-GZTJUZNOSA-O -1 0 286.275 0.300 1 30 CCEFRM CC(=O)N[C@H](CSCSC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] ZINC000015122307 571733040 /nfs/dbraw/zinc/73/30/40/571733040.db2.gz KXLLUVVNYPFZTI-RNFRBKRXSA-N -1 0 296.370 0.252 1 30 endogenous,in-man CCEFRM CC(=O)/C=C1/C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-] ZINC000005159243 170072341 /nfs/dbraw/zinc/07/23/41/170072341.db2.gz IKGZFJCMJFERPR-JSCIZMSRSA-N -1 0 255.295 0.649 1 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HQIBKNLWHUXEHS-YFHOEESVSA-N -1 0 278.226 0.350 1 30 CCEFRM N#CC(=N[N-]c1nc[nH]c1C(N)=O)C(=O)Nc1ccccc1 ZINC000005647044 170123331 /nfs/dbraw/zinc/12/33/31/170123331.db2.gz CUILYSNMBGFHOC-OCKHKDLRSA-N -1 0 297.278 0.439 1 30 CCEFRM Cc1nc2n(c(=O)c1C(=O)[O-])[C@H](C)CC/C2=N\O ZINC000029317540 171593322 /nfs/dbraw/zinc/59/33/22/171593322.db2.gz RKDWJLMHOQKWHB-NIDKXQMSSA-N -1 0 251.242 0.783 1 30 CCEFRM CCOC(=O)c1[n-]n(C(=O)c2cccs2)c(=O)c1C#N ZINC000042921730 174917337 /nfs/dbraw/zinc/91/73/37/174917337.db2.gz GDRSZGIBJFEFLT-UHFFFAOYSA-N -1 0 291.288 0.975 1 30 CCEFRM C=C1C(=O)C(OC)=C(OC)C(=O)C1C=C(C)C(=O)[O-] ZINC000049695454 522649767 /nfs/dbraw/zinc/64/97/67/522649767.db2.gz HLCWUWGXJOLZGX-AATRIKPKSA-N -1 0 266.249 0.990 1 30 CCEFRM C[C@@H](NC(=O)[C@H](CC(=O)NO)Cc1ccccc1)C(=O)[O-] ZINC000013508162 581096334 /nfs/dbraw/zinc/09/63/34/581096334.db2.gz OJCFZTVYDSKXNM-KOLCDFICSA-N -1 0 294.307 0.330 1 30 in-vivo CCEFRM CC(=O)NC1=CC(=O)c2ccc(C(=O)[O-])nc2C1=O ZINC000028642005 171568356 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O=C(N[C@H]1COCC(=O)N([O-])C1=O)OCc1ccccc1 ZINC000029045194 171584244 /nfs/dbraw/zinc/58/42/44/171584244.db2.gz RLWHYOQRMGGLAI-JTQLQIEISA-N -1 0 294.263 0.056 1 30 CCEFRM CN(O)C(=O)CO[C@@H](c1ccccc1)[P@@](=O)([O-])O ZINC000095554014 185008020 /nfs/dbraw/zinc/00/80/20/185008020.db2.gz JAIZGFIPNLDIAR-SNVBAGLBSA-N -1 0 275.197 0.727 1 30 CCEFRM