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([O-])[C@@H]1CC[C@@H]1C(=O)NNc1ccccc1 ZINC001601561309 971016837 /nfs/dbraw/zinc/01/68/37/971016837.db2.gz ZNYWQYNRRLWTGG-VHSXEESVSA-N -1 0 234.255 1.241 20 50 BDGDRM O=C([O-])CCCC=NNC(=O)c1ccncc1 ZINC001611426077 971048680 /nfs/dbraw/zinc/04/86/80/971048680.db2.gz RVWGWDTYFSTAHP-UHFFFAOYSA-N -1 0 235.243 1.052 20 50 BDGDRM O=C([O-])C1CCC(=NNC(=O)c2ccc[nH]2)CC1 ZINC000814778755 955361068 /nfs/dbraw/zinc/36/10/68/955361068.db2.gz URWVHGGYVUEMGC-UHFFFAOYSA-N -1 0 249.270 1.375 20 50 BDGDRM O=C([O-])[C@H](C(=O)NNc1ccccc1)C1CC1 ZINC000852952796 955877333 /nfs/dbraw/zinc/87/73/33/955877333.db2.gz SMSKHQUBEGJPDJ-JTQLQIEISA-N -1 0 234.255 1.241 20 50 BDGDRM N#C/C(=C\c1cnn(-c2ccccc2)n1)C(=O)[O-] ZINC000018901956 957103109 /nfs/dbraw/zinc/10/31/09/957103109.db2.gz ZPUGMAOVGPQFDU-RMKNXTFCSA-N -1 0 240.222 1.259 20 50 BDGDRM Cc1ccc(C)c(NNC(=O)[C@H](C)C(=O)[O-])c1 ZINC001594351907 958368423 /nfs/dbraw/zinc/36/84/23/958368423.db2.gz GUTJEUSNFMEEHF-VIFPVBQESA-N -1 0 236.271 1.467 20 50 BDGDRM Cc1cccc(NNC(=O)[C@@H]2CC[C@@H]2C(=O)[O-])c1 ZINC001594408232 958920240 /nfs/dbraw/zinc/92/02/40/958920240.db2.gz GIFSXNOABOFATM-MNOVXSKESA-N -1 0 248.282 1.549 20 50 BDGDRM CC(C)(C)C(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001588630882 959607511 /nfs/dbraw/zinc/60/75/11/959607511.db2.gz MRTWQBNYXVLCEL-UHFFFAOYSA-N -1 0 237.259 1.269 20 50 BDGDRM N#C/C(=C/c1ccc(-n2cccn2)cc1)C(=O)[O-] ZINC000208452974 959668807 /nfs/dbraw/zinc/66/88/07/959668807.db2.gz ZPPBDWRWZVUXNX-FLIBITNWSA-N -1 0 239.234 1.864 20 50 BDGDRM CCn1nc(C)c(/C=C(\C#N)C(=O)[O-])c1C ZINC000307956458 963240217 /nfs/dbraw/zinc/24/02/17/963240217.db2.gz UDRSZOKOVWEUHJ-WEVVVXLNSA-N -1 0 219.244 1.511 20 50 BDGDRM C#CCCCC(=O)NNc1cccc(C(=O)[O-])c1 ZINC001588439463 964029265 /nfs/dbraw/zinc/02/92/65/964029265.db2.gz AMNJZKPVYONCSG-UHFFFAOYSA-N -1 0 246.266 1.631 20 50 BDGDRM CC(C)(C(=O)[O-])C(=O)NNc1ccc(F)cc1 ZINC000844248979 969244228 /nfs/dbraw/zinc/24/42/28/969244228.db2.gz TXHKNXSVTBBKAS-UHFFFAOYSA-N -1 0 240.234 1.380 20 50 BDGDRM O=C([O-])CCCC=NNC(=O)c1ccccn1 ZINC001606142237 973395488 /nfs/dbraw/zinc/39/54/88/973395488.db2.gz CLKRYAFHEAMCQJ-UHFFFAOYSA-N -1 0 235.243 1.052 20 50 BDGDRM C[C@@H](CC=NNC(=O)C(C)(C)C)C(=O)[O-] ZINC001592463480 978187362 /nfs/dbraw/zinc/18/73/62/978187362.db2.gz BUKHOHGTLXDJQL-ZETCQYMHSA-N -1 0 214.265 1.245 20 50 BDGDRM C[C@@H](CC=NNC(=O)c1ccoc1)C(=O)[O-] ZINC001592471960 978235690 /nfs/dbraw/zinc/23/56/90/978235690.db2.gz XSXXJTPXOPZFKD-ZETCQYMHSA-N -1 0 224.216 1.106 20 50 BDGDRM CC(=O)NN[C@@H](C(=O)[O-])c1cccc(Cl)c1 ZINC000736155909 978306127 /nfs/dbraw/zinc/30/61/27/978306127.db2.gz OHISLALYQKCNEM-SECBINFHSA-N -1 0 242.662 1.106 20 50 BDGDRM COCCC(=NNC(=O)[O-])c1ccc(F)cc1 ZINC000737751688 978442230 /nfs/dbraw/zinc/44/22/30/978442230.db2.gz OKHDGCMKHZNDBM-UHFFFAOYSA-N -1 0 240.234 1.834 20 50 BDGDRM C[C@H]1C(=NNC(=O)C(F)F)CC[C@@H]1CC(=O)[O-] ZINC000814902356 978897340 /nfs/dbraw/zinc/89/73/40/978897340.db2.gz TWNCQEBTJFWKKF-PHDIDXHHSA-N -1 0 248.229 1.245 20 50 BDGDRM C/C(N)=C(\C#N)c1nc(CCC(=O)[O-])cs1 ZINC001592952788 980048419 /nfs/dbraw/zinc/04/84/19/980048419.db2.gz XAXAVGGSKAOUIP-VURMDHGXSA-N -1 0 237.284 1.374 20 50 BDGDRM Cn1nc2c(c1/C=C(/C#N)C(=O)[O-])CSCC2 ZINC000887274522 980214262 /nfs/dbraw/zinc/21/42/62/980214262.db2.gz UZCKZXJFCZRGIO-DAXSKMNVSA-N -1 0 249.295 1.201 20 50 BDGDRM COCCOc1ccc(/C=C(/C#N)C(=O)[O-])o1 ZINC000899341104 980227760 /nfs/dbraw/zinc/22/77/60/980227760.db2.gz TVDOHVHUFNSIPF-VURMDHGXSA-N -1 0 237.211 1.296 20 50 BDGDRM CCC1(C(=O)NN=c2ccc(C(=O)[O-])c[nH]2)CC1 ZINC001595367114 980817782 /nfs/dbraw/zinc/81/77/82/980817782.db2.gz XGQZLVVRKNJORL-UHFFFAOYSA-N -1 0 249.270 1.413 20 50 BDGDRM CCCC[C@H](NNC(=O)CC(C)C)C(=O)[O-] ZINC001595640843 981965091 /nfs/dbraw/zinc/96/50/91/981965091.db2.gz OGSFPEWSQRSMOJ-VIFPVBQESA-N -1 0 230.308 1.297 20 50 BDGDRM CCc1nc(/C(C#N)=C(\C)N)sc1C(=O)[O-] ZINC001597652017 988695623 /nfs/dbraw/zinc/69/56/23/988695623.db2.gz HBCGPPCBFFRLSV-AATRIKPKSA-N -1 0 237.284 1.617 20 50 BDGDRM CC(C)CCC(=O)NN=C1CC[C@H](C(=O)[O-])C1 ZINC001591214327 992071042 /nfs/dbraw/zinc/07/10/42/992071042.db2.gz YOUHPAUGTBZNSC-VIFPVBQESA-N -1 0 240.303 1.780 20 50 BDGDRM CC(C)Cc1ccc(C=NNC(=O)C(=O)[O-])cc1 ZINC001591483356 992601956 /nfs/dbraw/zinc/60/19/56/992601956.db2.gz BHOXXFSJSYFUFX-UHFFFAOYSA-N -1 0 248.282 1.420 20 50 BDGDRM CC(C)NC(=O)NN=C1CCC[C@H](C(=O)[O-])C1 ZINC001591652820 992975126 /nfs/dbraw/zinc/97/51/26/992975126.db2.gz NRIFAAZHVNVYNZ-QMMMGPOBSA-N -1 0 241.291 1.325 20 50 BDGDRM C[C@H]1CCCCCC1=NNC(=O)NCC(=O)[O-] ZINC001594371883 999403498 /nfs/dbraw/zinc/40/34/98/999403498.db2.gz IOSHUXKXIQWRAY-QMMMGPOBSA-N -1 0 241.291 1.326 20 50 BDGDRM O=C([O-])NCC(=O)NN=C1CCCCCC1 ZINC000834199763 605385997 /nfs/dbraw/zinc/38/59/97/605385997.db2.gz LZVHHLSOLIYWIW-UHFFFAOYSA-N -1 0 227.264 1.080 20 50 BDGDRM CCCNC(=O)/C(C#N)=C\c1c[nH]c(C(=O)[O-])c1 ZINC000829507657 601790137 /nfs/dbraw/zinc/79/01/37/601790137.db2.gz DTBJSEGOIIIEDJ-WTKPLQERSA-N -1 0 247.254 1.146 20 50 BDGDRM N#C/C(=C/c1c[nH]c(C(=O)[O-])c1)C(=O)C1CCC1 ZINC000833064223 601790983 /nfs/dbraw/zinc/79/09/83/601790983.db2.gz PZVKGLHDQFGAQI-WMZJFQQLSA-N -1 0 244.250 1.989 20 50 BDGDRM C[C@H](CC(=O)NNc1ccccc1)NC(=O)[O-] ZINC000824678268 603445723 /nfs/dbraw/zinc/44/57/23/603445723.db2.gz AQZMIMQDKZTQAF-MRVPVSSYSA-N -1 0 237.259 1.176 20 50 BDGDRM O=C([O-])NNC(=O)C/C=C/c1ccc(F)cc1 ZINC000832743840 603477937 /nfs/dbraw/zinc/47/79/37/603477937.db2.gz AHEFFPUCAVDHQD-OWOJBTEDSA-N -1 0 238.218 1.528 20 50 BDGDRM CC1(C)C(=NNC(=O)[O-])[C@@H]2CCCO[C@H]21 ZINC000825690726 603629759 /nfs/dbraw/zinc/62/97/59/603629759.db2.gz MJDLDEASSZRLRG-POYBYMJQSA-N -1 0 212.249 1.445 20 50 BDGDRM O=C([O-])NN=Cc1cnc(-c2ccccn2)s1 ZINC000832744382 603878478 /nfs/dbraw/zinc/87/84/78/603878478.db2.gz KHERPVBUURUILO-UHFFFAOYSA-N -1 0 248.267 1.807 20 50 BDGDRM Cc1cc(F)c(C(=O)NNC(=O)[O-])cc1F ZINC000830055522 603935739 /nfs/dbraw/zinc/93/57/39/603935739.db2.gz UHPIXMIPXAOMKS-UHFFFAOYSA-N -1 0 230.170 1.186 20 50 BDGDRM Cc1cc(Cl)cc(C(=O)NNC(=O)[O-])c1 ZINC000830049857 604283810 /nfs/dbraw/zinc/28/38/10/604283810.db2.gz CCMBCIHNWGQOSP-UHFFFAOYSA-N -1 0 228.635 1.561 20 50 BDGDRM N#Cc1ccc2[nH]cc(C=NNC(=O)[O-])c2c1 ZINC000831141712 604417996 /nfs/dbraw/zinc/41/79/96/604417996.db2.gz LDYWSAMZGQWXOL-UHFFFAOYSA-N -1 0 228.211 1.641 20 50 BDGDRM C=CCCC(=O)NNc1ccccc1C(=O)[O-] ZINC000833373614 605260092 /nfs/dbraw/zinc/26/00/92/605260092.db2.gz UNKXGSJLRBPDQK-UHFFFAOYSA-N -1 0 234.255 1.794 20 50 BDGDRM O=C([O-])NNC(=O)NCC12CCC(CC1)C2 ZINC000834250347 605376074 /nfs/dbraw/zinc/37/60/74/605376074.db2.gz HDGMHIPXUJZPKV-UHFFFAOYSA-N -1 0 227.264 1.049 20 50 BDGDRM CC(C[C@@H](C)NC(=O)[O-])=NNC(=O)C(C)(C)C ZINC000833802743 605624963 /nfs/dbraw/zinc/62/49/63/605624963.db2.gz VKLDALPCEVEKCX-SSDOTTSWSA-N -1 0 243.307 1.571 20 50 BDGDRM CSCC(=O)NNc1ccccc1C(=O)[O-] ZINC000833737949 605722554 /nfs/dbraw/zinc/72/25/54/605722554.db2.gz HONLNFWTGYQMHI-UHFFFAOYSA-N -1 0 240.284 1.191 20 50 BDGDRM O=C([O-])NCCC(=O)NN=C[C@H]1CC=CCC1 ZINC000834227972 605750105 /nfs/dbraw/zinc/75/01/05/605750105.db2.gz VIJLDFJPPJGQLV-VIFPVBQESA-N -1 0 239.275 1.102 20 50 BDGDRM CCC1(C=NN(C)C(=O)[O-])CCOCC1 ZINC000833846044 605855365 /nfs/dbraw/zinc/85/53/65/605855365.db2.gz PWMPURFSLABXKV-UHFFFAOYSA-N -1 0 214.265 1.789 20 50 BDGDRM O=C([O-])NN=C1CCCOc2cc(F)ccc21 ZINC000834250027 605887893 /nfs/dbraw/zinc/88/78/93/605887893.db2.gz AQXSNAHANCJOMQ-UHFFFAOYSA-N -1 0 238.218 1.970 20 50 BDGDRM O=C([O-])NN=Cc1ncccc1C(F)(F)F ZINC000834249977 606003596 /nfs/dbraw/zinc/00/35/96/606003596.db2.gz AFEASNASFWUITA-UHFFFAOYSA-N -1 0 233.149 1.702 20 50 BDGDRM O=C([O-])NN=Cc1cn2cccc(F)c2n1 ZINC000834250168 606046558 /nfs/dbraw/zinc/04/65/58/606046558.db2.gz DAHWSXRHAXCWDE-UHFFFAOYSA-N -1 0 222.179 1.075 20 50 BDGDRM Cc1cccn2c(C=NN(C)C(=O)[O-])cnc12 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955365057 /nfs/dbraw/zinc/36/50/57/955365057.db2.gz FDLFCWWOPIGXHO-UHFFFAOYSA-N -1 0 246.266 1.635 20 50 BDGDRM CN(CCC(=O)[O-])/C(=C/C#N)c1ccccc1 ZINC000818413377 955398580 /nfs/dbraw/zinc/39/85/80/955398580.db2.gz PWXVXDIJMFICRT-KPKJPENVSA-N -1 0 230.267 1.958 20 50 BDGDRM N#C/C=C(/c1ccccc1)N1CC[C@@H](C(=O)[O-])C1 ZINC000819091073 955431079 /nfs/dbraw/zinc/43/10/79/955431079.db2.gz OROWHFIDNDHHLX-UHJIQDEKSA-N -1 0 242.278 1.958 20 50 BDGDRM Cc1cccc(NNC(=O)[C@@H]2CC[C@H]2C(=O)[O-])c1 ZINC001594408231 958920059 /nfs/dbraw/zinc/92/00/59/958920059.db2.gz GIFSXNOABOFATM-GHMZBOCLSA-N -1 0 248.282 1.549 20 50 BDGDRM N#C/C(=C\c1ccc(C#N)s1)C(=O)[O-] ZINC000176425588 959421220 /nfs/dbraw/zinc/42/12/20/959421220.db2.gz DCRINRSPAMPDET-ZZXKWVIFSA-N -1 0 204.210 1.611 20 50 BDGDRM CC(C)(CCNC=C(C#N)C#N)C(=O)[O-] ZINC001588777949 961286117 /nfs/dbraw/zinc/28/61/17/961286117.db2.gz VXABHSSLWJCHRC-UHFFFAOYSA-N -1 0 207.233 1.008 20 50 BDGDRM CC(C)CCC(=O)NN=CCCCC(=O)[O-] ZINC001588873813 962098634 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C[C@H](OC(=O)/C(C#N)=C\c1ccccc1)C(=O)[O-] ZINC001589154422 956364332 /nfs/dbraw/zinc/36/43/32/956364332.db2.gz UJNOARWSDMAZLD-MKVDPYIPSA-N -1 0 245.234 1.610 20 50 BDGDRM O=C(C=C1CCC1)NN=c1[nH]cccc1C(=O)[O-] ZINC001594667258 956587983 /nfs/dbraw/zinc/58/79/83/956587983.db2.gz DOBVUBMTFRRIEQ-UHFFFAOYSA-N -1 0 247.254 1.333 20 50 BDGDRM CC1(C)C[C@H]1C(=O)NN=c1[nH]cccc1C(=O)[O-] ZINC001589220547 956770953 /nfs/dbraw/zinc/77/09/53/956770953.db2.gz ZVDLWYHYAJUBOY-QMMMGPOBSA-N -1 0 249.270 1.269 20 50 BDGDRM Cn1ncc(Cl)c1/C=C(/C#N)C(=O)[O-] ZINC000121985552 958471690 /nfs/dbraw/zinc/47/16/90/958471690.db2.gz JTRGWBVOSLDLOO-DJWKRKHSSA-N -1 0 211.608 1.065 20 50 BDGDRM Cc1cccc(NNC(=O)[C@@H](C(=O)[O-])C2CC2)c1 ZINC001594408697 958926491 /nfs/dbraw/zinc/92/64/91/958926491.db2.gz RDKKECIEAZGFDY-NSHDSACASA-N -1 0 248.282 1.549 20 50 BDGDRM Cc1oc(C=C(C#N)C#N)cc1C(=O)[O-] ZINC000238537263 961169151 /nfs/dbraw/zinc/16/91/51/961169151.db2.gz ROUGZFUKLZBBTM-UHFFFAOYSA-N -1 0 202.169 1.717 20 50 BDGDRM 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