smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(CCC1=CCN(CCc2ccc3ccccc3c2)C1=O)N[O-] ZINC000066074697 184386828 /nfs/dbraw/zinc/38/68/28/184386828.db2.gz PJBHOBZVDNVQHI-UHFFFAOYSA-N -1 3 324.380 2.437 1 30 DEEFHM CC(C)CCN1c2ccccc2S[C@@H](CC(=O)N[O-])C1=O ZINC000029244987 581092644 /nfs/dbraw/zinc/09/26/44/581092644.db2.gz JGRZCAWQCVDBTJ-ZDUSSCGKSA-N -1 3 308.403 2.436 1 30 DEEFHM CC(C)C[C@H](NC(=O)NCc1ccccc1Cl)C(=O)N[O-] ZINC000095587041 185381454 /nfs/dbraw/zinc/38/14/54/185381454.db2.gz GMYGHFKIKOTHED-LBPRGKRZSA-N -1 3 313.785 2.059 1 30 DEEFHM O=C(N[O-])[C@@H]1CCC(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000073314829 191303959 /nfs/dbraw/zinc/30/39/59/191303959.db2.gz UNZVEKIWWIPTLX-INIZCTEOSA-N -1 3 310.353 2.350 1 30 DEEFHM O=C(CCC1=CCCN(CCCCc2ccccc2)C1=O)N[O-] ZINC000028645167 581101878 /nfs/dbraw/zinc/10/18/78/581101878.db2.gz IQKQOGJGXHVVNI-UHFFFAOYSA-N -1 3 316.401 2.454 1 30 DEEFHM N#CC(=C([O-])C(=NN)[C@@H](C#N)c1ccccc1)c1ccccc1 ZINC000005722096 181276955 /nfs/dbraw/zinc/27/69/55/181276955.db2.gz WPAFLQXYBZWZOR-VFWWHICCSA-N -1 3 302.337 2.485 1 30 DEEFHM C[NH+](C)CCCCCCCCCC(=O)N([O-])CCC(=O)[O-] ZINC000058568899 184122830 /nfs/dbraw/zinc/12/28/30/184122830.db2.gz DVNBGNMELYLFAD-UHFFFAOYSA-N -1 3 302.415 2.361 1 30 DEEFHM COc1ccc(C2=NO[C@@H](C(=O)N[O-])C2)cc1OC1CCCC1 ZINC000003812216 181046134 /nfs/dbraw/zinc/04/61/34/181046134.db2.gz OBZABHIWBRSMRC-OAHLLOKOSA-N -1 3 320.345 2.015 1 30 DEEFHM CO[C@@]1(C)Cc2c(c(C)c([O-])c3c2C(=O)C=C(Cl)C3=O)O1 ZINC000005810102 181285479 /nfs/dbraw/zinc/28/54/79/181285479.db2.gz HJXSUKIKUHSBNY-OAHLLOKOSA-N -1 3 308.717 2.500 1 30 DEEFHM O=C(CCC1=CCCN(CCc2ccc(Cl)cc2)C1=O)N[O-] ZINC000064539325 184299324 /nfs/dbraw/zinc/29/93/24/184299324.db2.gz KRZNWKYLYVWYDQ-UHFFFAOYSA-N -1 3 322.792 2.327 1 30 DEEFHM O=C(Nc1ccc(F)cc1)N[C@H](C(=O)N[O-])c1ccccc1 ZINC000095561367 185379974 /nfs/dbraw/zinc/37/99/74/185379974.db2.gz TZGBHKOCVKUVJD-ZDUSSCGKSA-N -1 3 303.293 2.194 1 30 DEEFHM C[C@@H](Nc1c(Nc2ccc(C#N)cc2[O-])c(=O)c1=O)C(C)(C)C ZINC000013806482 181899350 /nfs/dbraw/zinc/89/93/50/181899350.db2.gz CKLRVRUXJIDDFW-BARMFCDJSA-N -1 3 313.357 2.118 1 30 DEEFHM COc1cc2c(cc1Oc1ccccc1)C[C@H](N)C(=O)N2[O-] ZINC000095583089 185381279 /nfs/dbraw/zinc/38/12/79/185381279.db2.gz HAJSIZYRDXXXND-LBPRGKRZSA-N -1 3 300.314 2.093 1 30 DEEFHM O=C[C@@H](Cc1ccccc1)N[C@H](CCc1ccccc1)C(=O)[O-] ZINC000027644603 182484983 /nfs/dbraw/zinc/48/49/83/182484983.db2.gz MFDOLMVGTJHCAM-QZTJIDSGSA-N -1 3 311.381 2.472 1 30 DEEFHM CC[C@H](C)[C@H](NC(=O)NCCCCc1ccccc1)C(=O)N[O-] ZINC000095563448 185380099 /nfs/dbraw/zinc/38/00/99/185380099.db2.gz NDTZCIHIGLGCTF-ZFWWWQNUSA-N -1 3 321.421 2.229 1 30 DEEFHM N#Cc1cc(-c2cc(=O)[n-]c(N)n2)ccc1OCc1ccccc1 ZINC000095585084 185381818 /nfs/dbraw/zinc/38/18/18/185381818.db2.gz MSDGRKBLXXNAMF-UHFFFAOYSA-N -1 3 318.336 2.470 1 30 DEEFHM C=CC[C@@]12OC[C@@H]3C[C@@H](C=C4C(=O)c5c([O-])cccc5O[C@]431)C2=O ZINC000095586097 185381576 /nfs/dbraw/zinc/38/15/76/185381576.db2.gz WSCCRZWUYZCJAZ-GTXVLXIYSA-N -1 3 324.332 2.196 1 30 DEEFHM CCn1cc(C(=O)N[O-])c(=O)c2ccc(-c3ccncc3)cc21 ZINC000005848315 181289359 /nfs/dbraw/zinc/28/93/59/181289359.db2.gz FOUGVWDLFAGGLY-UHFFFAOYSA-N -1 3 309.325 2.202 1 30 DEEFHM N#CC(=C([O-])C(=NN)[C@H](C#N)c1ccccc1)c1ccccc1 ZINC000005722094 181277375 /nfs/dbraw/zinc/27/73/75/181277375.db2.gz WPAFLQXYBZWZOR-ZEBKQRNQSA-N -1 3 302.337 2.485 1 30 DEEFHM O=C(CCC1=CCCN(CCc2ccccc2Cl)C1=O)N[O-] ZINC000064539324 184299329 /nfs/dbraw/zinc/29/93/29/184299329.db2.gz IUGHUHZABVJDBM-UHFFFAOYSA-N -1 3 322.792 2.327 1 30 DEEFHM CC(C)C[C@H](NC(=O)NCc1cccc(Cl)c1)C(=O)N[O-] ZINC000095587681 185381612 /nfs/dbraw/zinc/38/16/12/185381612.db2.gz RWIGPNFZQZONOD-LBPRGKRZSA-N -1 3 313.785 2.059 1 30 DEEFHM N#Cc1ccc(N(Cc2ccc([O-])c(F)c2)n2cnnc2)cc1 ZINC000028701906 182535083 /nfs/dbraw/zinc/53/50/83/182535083.db2.gz QCOMWBBGCHFWFR-UHFFFAOYSA-N -1 3 309.304 2.464 1 30 DEEFHM COc1cccc(OC)c1Oc1nc[n-]c(=O)c1C=CC(C)=O ZINC000072142733 191049436 /nfs/dbraw/zinc/04/94/36/191049436.db2.gz DVKXVIMUJBFBLN-BQYQJAHWSA-N -1 3 316.313 2.182 1 30 DEEFHM CC(C)Cc1nc2cc(CCC(=O)N[O-])ccc2n1CCCO ZINC000040393255 183060618 /nfs/dbraw/zinc/06/06/18/183060618.db2.gz SGAZDZWXGBEXMI-UHFFFAOYSA-N -1 3 319.405 2.055 1 30 DEEFHM COc1cc2ccc3c(c2c(OC)c1[O-])C(=O)C(OC)=CC3=O ZINC000042921749 183318043 /nfs/dbraw/zinc/31/80/43/183318043.db2.gz NLLWAXZZCLBWDL-UHFFFAOYSA-N -1 3 314.293 2.472 1 30 DEEFHM COc1ccc2nc(NC(=O)CCCCC(=O)N[O-])sc2c1 ZINC000073162041 191287261 /nfs/dbraw/zinc/28/72/61/191287261.db2.gz WCTDSKLDVQWZKK-UHFFFAOYSA-N -1 3 323.374 2.309 1 30 DEEFHM O=C(CCC1=CCCN(Cc2cccc(Cl)c2)C1=O)N[O-] ZINC000064436401 184296712 /nfs/dbraw/zinc/29/67/12/184296712.db2.gz OGQRTHVZDQLINT-UHFFFAOYSA-N -1 3 308.765 2.284 1 30 DEEFHM COc1c([O-])cc2c(c1O)C(=O)/C(=C/c1ccc(O)cc1)CO2 ZINC000006041768 560204883 /nfs/dbraw/zinc/20/48/83/560204883.db2.gz XBKVYKNZOWKIBD-UXBLZVDNSA-N -1 3 314.293 2.471 1 30 biogenic,in-vitro DEEFHM O=C(N[O-])/C(=C\c1ccc(F)cc1)C(=O)NCc1ccccc1 ZINC000095579112 185380820 /nfs/dbraw/zinc/38/08/20/185380820.db2.gz HBAHBNBSTKMKLS-GDNBJRDFSA-N -1 3 314.316 2.031 1 30 DEEFHM [O-]c1c(O)ccc(/C=N/NC(=S)Nc2ccccc2)c1O ZINC000098082436 193783552 /nfs/dbraw/zinc/78/35/52/193783552.db2.gz KTUUVZLUUJHEMA-OVCLIPMQSA-N -1 3 303.343 2.124 1 30 DEEFHM O=C(CNC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1)N[O-] ZINC000028526080 182527481 /nfs/dbraw/zinc/52/74/81/182527481.db2.gz QIPPGXSZCVCOPS-UHFFFAOYSA-N -1 3 320.732 2.368 1 30 DEEFHM CC1=C2C(=O)c3ccccc3C([O-])=C2C[C@@H](N2CCCC2=O)O1 ZINC000005964349 181301584 /nfs/dbraw/zinc/30/15/84/181301584.db2.gz QBTPDHGFSIKMSX-ZFWWWQNUSA-N -1 3 311.337 2.325 1 30 DEEFHM COc1cc2ccc3c(c2c([O-])c1OC)C(=O)C(OC)=CC3=O ZINC000040896547 183147006 /nfs/dbraw/zinc/14/70/06/183147006.db2.gz SSUYXMUVFIRPDJ-UHFFFAOYSA-N -1 3 314.293 2.472 1 30 DEEFHM O=C(CCC1=CCN(Cc2ccc3ccccc3c2)C1=O)N[O-] ZINC000066098840 184389278 /nfs/dbraw/zinc/38/92/78/184389278.db2.gz PACVCVNJOYWIQO-UHFFFAOYSA-N -1 3 310.353 2.394 1 30 DEEFHM CC(C)(NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)N[O-] ZINC000096910098 185391061 /nfs/dbraw/zinc/39/10/61/185391061.db2.gz JZMXLAMQTYLHKD-UHFFFAOYSA-N -1 3 322.364 2.100 1 30 DEEFHM CCOC(=O)C=Cc1c(Oc2cccc(C#N)c2)nc[n-]c1=O ZINC000072175191 191070970 /nfs/dbraw/zinc/07/09/70/191070970.db2.gz AEHISJUBNFIIOW-VOTSOKGWSA-N -1 3 311.297 2.010 1 30 DEEFHM O=C(N[O-])[C@H]1CCC(=O)N1Cc1ccc(-c2ccccc2)cc1 ZINC000073295510 191300953 /nfs/dbraw/zinc/30/09/53/191300953.db2.gz UNZVEKIWWIPTLX-MRXNPFEDSA-N -1 3 310.353 2.350 1 30 DEEFHM COc1ccc(/C(=N/[O-])N(C(=O)C(C)C)C(=O)C(C)C)cc1 ZINC000072181335 191072094 /nfs/dbraw/zinc/07/20/94/191072094.db2.gz HXIUTMGVJRIVBJ-VKAVYKQESA-N -1 3 306.362 2.498 1 30 DEEFHM COc1ccccc1NC(=S)N/N=C/c1ccc(O)cc1[O-] ZINC000006625264 181362100 /nfs/dbraw/zinc/36/21/00/181362100.db2.gz DDGWIZQYKOLKGO-CXUHLZMHSA-N -1 3 317.370 2.427 1 30 DEEFHM Cc1ccc(CNC(=O)N[C@H](C(=O)N[O-])c2ccccc2)cc1 ZINC000095562399 185379898 /nfs/dbraw/zinc/37/98/98/185379898.db2.gz FNYCEPQSYKUZHT-HNNXBMFYSA-N -1 3 313.357 2.041 1 30 DEEFHM O=C[C@H](Cc1ccccc1)N[C@@H](CCc1ccccc1)C(=O)[O-] ZINC000027644596 182484658 /nfs/dbraw/zinc/48/46/58/182484658.db2.gz MFDOLMVGTJHCAM-ROUUACIJSA-N -1 3 311.381 2.472 1 30 DEEFHM CC(C)CCN1c2ccccc2S[C@H](CC(=O)N[O-])C1=O ZINC000029244979 581092730 /nfs/dbraw/zinc/09/27/30/581092730.db2.gz JGRZCAWQCVDBTJ-CYBMUJFWSA-N -1 3 308.403 2.436 1 30 DEEFHM