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(CF)c1cc(Cl)ccc1[O-] 685936009 537810984 /nfs/dbraw/zinc/81/09/84/537810984.db2.gz GKZKJEODDBYZSR-UHFFFAOYSA-N -1 3 188.585 1.547 40 30 ADEBHM CC1=CC(=O)C(C(C)C)=C/C1=N/[O-] 103554264 1169137982 /nfs/dbraw/zinc/13/79/82/1169137982.db2.gz LFDOSYRMCCGDBT-LUAWRHEFSA-N -1 3 179.219 1.928 40 30 in-vitro ADEBHM CC(=N/N=C(C)/C=N/[O-])/C(C)=N/O 225621305 1169371723 /nfs/dbraw/zinc/37/17/23/1169371723.db2.gz JMJUFCQVHDJAIV-CGHUPPQJSA-N -1 3 184.199 1.133 40 30 ADEBHM CC(=N/N=C(C)/C(C)=N/[O-])/C(C)=N/O 225620767 1169372902 /nfs/dbraw/zinc/37/29/02/1169372902.db2.gz PCJWXOPHXZGOHE-GFJZJREDSA-N -1 3 198.226 1.523 40 30 ADEBHM CC(=N/N=C(C)/C(C)=N/O)/C(C)=N/[O-] 225620767 1169372908 /nfs/dbraw/zinc/37/29/08/1169372908.db2.gz PCJWXOPHXZGOHE-GFJZJREDSA-N -1 3 198.226 1.523 40 30 ADEBHM CC(=N/[O-])/C(C)=N/N=C(C)/C(C)=N/O 229648815 1169391142 /nfs/dbraw/zinc/39/11/42/1169391142.db2.gz PCJWXOPHXZGOHE-HWYSSUMRSA-N -1 3 198.226 1.523 40 30 ADEBHM CC(=N/O)/C(C)=N/N=C(C)/C(C)=N/[O-] 229648815 1169391152 /nfs/dbraw/zinc/39/11/52/1169391152.db2.gz PCJWXOPHXZGOHE-HWYSSUMRSA-N -1 3 198.226 1.523 40 30 ADEBHM CC(C)n1cc(/C(Cl)=N/[O-])cn1 232798436 1169408598 /nfs/dbraw/zinc/40/85/98/1169408598.db2.gz PEXUYQLTUWOXJC-YFHOEESVSA-N -1 3 187.630 1.839 40 30 ADEBHM N#Cc1cc([O-])cnc1OC(F)F 307049774 1169499043 /nfs/dbraw/zinc/49/90/43/1169499043.db2.gz KUTMAKODZRHOTH-UHFFFAOYSA-N -1 3 186.117 1.260 40 30 ADEBHM CC(=O)C=C([O-])C(F)(F)F 100294109 571899826 /nfs/dbraw/zinc/89/98/26/571899826.db2.gz GEGQNWRDBRXWDX-NSCUHMNNSA-N -1 3 154.087 1.580 40 30 ADEBHM O=C1CSc2ccccc2N1[O-] 16524875 132183702 /nfs/dbraw/zinc/18/37/02/132183702.db2.gz DPPUGUKGSWBKRP-UHFFFAOYSA-N -1 3 181.216 1.515 40 30 ADEBHM CC[C@H]1C[C@@H](CC(=O)N[O-])C1(C)C 5260016 343000295 /nfs/dbraw/zinc/00/02/95/343000295.db2.gz GNHSELADFGFDLB-YUMQZZPRSA-N -1 3 185.267 1.954 40 30 ADEBHM CCC(=O)N([O-])C(C)(C)C 5497117 343003855 /nfs/dbraw/zinc/00/38/55/343003855.db2.gz AVHOCNYIQRIQSN-UHFFFAOYSA-N -1 3 145.202 1.413 40 30 ADEBHM CCC(O)(CC)/C(C)=N\[O-] 17107519 343046088 /nfs/dbraw/zinc/04/60/88/343046088.db2.gz DDZYLOKBCNVZTC-VURMDHGXSA-N -1 3 145.202 1.388 40 30 ADEBHM CC1(C)N=C(/C=N/[O-])C(C)(C)N1O 17248928 343046475 /nfs/dbraw/zinc/04/64/75/343046475.db2.gz AZWKRLPBJNSCBP-WEVVVXLNSA-N -1 3 185.227 1.107 40 30 ADEBHM CC1=CC(=N/[O-])/C(=N/O)C=C1C 17002606 343045431 /nfs/dbraw/zinc/04/54/31/343045431.db2.gz ALVYISTXCUBCSS-FKJILZIQSA-N -1 3 166.180 1.553 40 30 ADEBHM CC1=CC(=N/O)/C(=N/[O-])C=C1C 17002606 343045432 /nfs/dbraw/zinc/04/54/32/343045432.db2.gz ALVYISTXCUBCSS-FKJILZIQSA-N -1 3 166.180 1.553 40 30 ADEBHM CCc1cccc([O-])c1C#N 79057837 343586148 /nfs/dbraw/zinc/58/61/48/343586148.db2.gz VAVKEUOBAFHBCY-UHFFFAOYSA-N -1 3 147.177 1.826 40 30 in-vitro ADEBHM CC1=C/C(=N/[O-])C(C)=CC1=O 100060138 343710180 /nfs/dbraw/zinc/71/01/80/343710180.db2.gz WFVOBEKDHZJVHM-CLFYSBASSA-N -1 3 151.165 1.292 40 30 ADEBHM CC1=C/C(=N\[O-])C(C)=CC1=O 104119967 343728951 /nfs/dbraw/zinc/72/89/51/343728951.db2.gz WFVOBEKDHZJVHM-VQHVLOKHSA-N -1 3 151.165 1.292 40 30 ADEBHM C/C(=N/[O-])[C@@](C)(O)C(C)(C)C 104149709 166050424 /nfs/dbraw/zinc/05/04/24/166050424.db2.gz QGRRJPVHBNXKQB-WSQKDGNHSA-N -1 3 159.229 1.634 40 30 ADEBHM C/C(=N/N)c1ccccc1[O-] 101781048 166050458 /nfs/dbraw/zinc/05/04/58/166050458.db2.gz FMVDSUCZMVVYMK-POHAHGRESA-N -1 3 150.181 1.075 40 30 ADEBHM C/C(=N/[O-])C1(O)CCCCC1 104262055 166052038 /nfs/dbraw/zinc/05/20/38/166052038.db2.gz YFANJPJRNSLQKV-CLFYSBASSA-N -1 3 157.213 1.532 40 30 ADEBHM C/C(=N/[O-])[C@](C)(O)C(C)(C)C 104149705 166052778 /nfs/dbraw/zinc/05/27/78/166052778.db2.gz QGRRJPVHBNXKQB-HWPCKVLBSA-N -1 3 159.229 1.634 40 30 ADEBHM C/C(=N\[O-])[C@@](C)(O)C(C)(C)C 12417518 166052816 /nfs/dbraw/zinc/05/28/16/166052816.db2.gz QGRRJPVHBNXKQB-GTUWVTDSSA-N -1 3 159.229 1.634 40 30 ADEBHM C/C(=N\N)c1ccccc1[O-] 17313696 166052876 /nfs/dbraw/zinc/05/28/76/166052876.db2.gz FMVDSUCZMVVYMK-UXBLZVDNSA-N -1 3 150.181 1.075 40 30 ADEBHM C/C(=N\[O-])[C@](C)(O)C(C)(C)C 12417516 166053488 /nfs/dbraw/zinc/05/34/88/166053488.db2.gz QGRRJPVHBNXKQB-CYXIBPNKSA-N -1 3 159.229 1.634 40 30 ADEBHM C/C(=N/[O-])c1csc(C)n1 101156643 166053497 /nfs/dbraw/zinc/05/34/97/166053497.db2.gz FWROCYSXRUFAEY-YWEYNIOJSA-N -1 3 156.210 1.650 40 30 ADEBHM C/C(=N\[O-])c1ccccc1NO 17417879 166053726 /nfs/dbraw/zinc/05/37/26/166053726.db2.gz FUHDJYFMXBNJLZ-RMKNXTFCSA-N -1 3 166.180 1.686 40 30 ADEBHM C/C(=N\[O-])c1ccc2c(c1)OCO2 100968739 166053770 /nfs/dbraw/zinc/05/37/70/166053770.db2.gz BDSUJNDSNUKNAU-UXBLZVDNSA-N -1 3 179.175 1.614 40 30 ADEBHM C/C(=N/[O-])c1ccc2c(c1)OCCO2 100067421 166053914 /nfs/dbraw/zinc/05/39/14/166053914.db2.gz OVZBNCGFDLVCLL-XFFZJAGNSA-N -1 3 193.202 1.656 40 30 ADEBHM C/C(=N\[O-])c1cc(C)ccc1O 100930293 166054429 /nfs/dbraw/zinc/05/44/29/166054429.db2.gz XTKCAANLZVJHCD-JXMROGBWSA-N -1 3 165.192 1.899 40 30 ADEBHM C/C(=N/[O-])c1ccccc1NO 104078902 166054705 /nfs/dbraw/zinc/05/47/05/166054705.db2.gz FUHDJYFMXBNJLZ-TWGQIWQCSA-N -1 3 166.180 1.686 40 30 ADEBHM C/C(=N\[O-])c1cnc2ccccc2n1 16137240 166056092 /nfs/dbraw/zinc/05/60/92/166056092.db2.gz CIAGPVZGAXCFMD-NTUHNPAUSA-N -1 3 187.202 1.828 40 30 ADEBHM C/N=C/c1ccccc1[O-] 16991557 166071162 /nfs/dbraw/zinc/07/11/62/166071162.db2.gz XFDQQADEQRAUEK-RMKNXTFCSA-N -1 3 135.166 1.441 40 30 ADEBHM C/N=C\c1ccccc1[O-] 104376479 166071656 /nfs/dbraw/zinc/07/16/56/166071656.db2.gz XFDQQADEQRAUEK-TWGQIWQCSA-N -1 3 135.166 1.441 40 30 ADEBHM C=C(C)C[N-]C(=S)OC 6262242 166121460 /nfs/dbraw/zinc/12/14/60/166121460.db2.gz XVUWLCYEHGDFAM-UHFFFAOYSA-N -1 3 145.227 1.083 40 30 ADEBHM C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)N[O-])C2 217593552 166143951 /nfs/dbraw/zinc/14/39/51/166143951.db2.gz IHDMZSBVTUDDQH-LDYMZIIASA-N -1 3 195.262 1.874 40 30 ADEBHM C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N[O-])C2 217593475 166144118 /nfs/dbraw/zinc/14/41/18/166144118.db2.gz IHDMZSBVTUDDQH-KWQFWETISA-N -1 3 195.262 1.874 40 30 ADEBHM C=CC[N-]C(=S)OCC 1737610 166185154 /nfs/dbraw/zinc/18/51/54/166185154.db2.gz ZRPRNLNEYWYWLO-UHFFFAOYSA-N -1 3 145.227 1.083 40 30 ADEBHM C=CCON=C([O-])Oc1ccccc1 1716723 166196014 /nfs/dbraw/zinc/19/60/14/166196014.db2.gz HNXILLLIQVVWER-UHFFFAOYSA-N -1 3 193.202 1.893 40 30 ADEBHM C=CCO[N-]C(=O)Oc1ccccc1 1716723 166196015 /nfs/dbraw/zinc/19/60/15/166196015.db2.gz HNXILLLIQVVWER-UHFFFAOYSA-N -1 3 193.202 1.893 40 30 ADEBHM C=CCOc1ccc(C#N)c([O-])c1 72221224 166196910 /nfs/dbraw/zinc/19/69/10/166196910.db2.gz VVBKPTUGZIXOEF-UHFFFAOYSA-N -1 3 175.187 1.829 40 30 ADEBHM C=CCOc1ccc(C=O)c([O-])c1 38301682 166197244 /nfs/dbraw/zinc/19/72/44/166197244.db2.gz ITQQJWLUOAEZNS-UHFFFAOYSA-N -1 3 178.187 1.770 40 30 ADEBHM C=CCc1ccc(C=O)c([O-])c1 1686354 166207000 /nfs/dbraw/zinc/20/70/00/166207000.db2.gz BPTHHQRFXFVCMG-UHFFFAOYSA-N -1 3 162.188 1.933 40 30 in-vitro ADEBHM CC(/C=N/[O-])=N\N=C(C)\C(C)=N\O 256055512 166229698 /nfs/dbraw/zinc/22/96/98/166229698.db2.gz JMJUFCQVHDJAIV-GZGBMRHASA-N -1 3 184.199 1.133 40 30 ADEBHM CC(=N/[O-])/C(=N\O)c1ccccc1 104037507 166229967 /nfs/dbraw/zinc/22/99/67/166229967.db2.gz OHOFOAMRUFMQPH-PWMCPNNSSA-N -1 3 178.191 1.715 40 30 ADEBHM CC(=N\[O-])/C(=N\O)c1ccccc1 104037502 166230756 /nfs/dbraw/zinc/23/07/56/166230756.db2.gz OHOFOAMRUFMQPH-PPZOTWNKSA-N -1 3 178.191 1.715 40 30 ADEBHM CC(=N\[O-])/C(C)=N/N=C(C)/C(C)=N/O 111917695 166230824 /nfs/dbraw/zinc/23/08/24/166230824.db2.gz PCJWXOPHXZGOHE-HFBXSBKTSA-N -1 3 198.226 1.523 40 30 ADEBHM CC(=N\[O-])/C(=N/O)c1ccccc1 16891750 166231164 /nfs/dbraw/zinc/23/11/64/166231164.db2.gz OHOFOAMRUFMQPH-BDFJVSTISA-N -1 3 178.191 1.715 40 30 ADEBHM CC(=N/[O-])/C(=N/O)c1ccccc1 104037514 166231524 /nfs/dbraw/zinc/23/15/24/166231524.db2.gz OHOFOAMRUFMQPH-HDEMWOFXSA-N -1 3 178.191 1.715 40 30 ADEBHM CC(=O)/N=C\c1ccccc1[O-] 104041455 166233672 /nfs/dbraw/zinc/23/36/72/166233672.db2.gz VBPVHPHDUYLNHQ-POHAHGRESA-N -1 3 163.176 1.358 40 30 ADEBHM CC(=O)/C=C\c1ccccc1[O-] 12433008 166233806 /nfs/dbraw/zinc/23/38/06/166233806.db2.gz OIKUPYQBJLSNAS-SREVYHEPSA-N -1 3 162.188 1.994 40 30 ADEBHM CC(=O)/N=C/c1ccccc1[O-] 104041459 166233917 /nfs/dbraw/zinc/23/39/17/166233917.db2.gz VBPVHPHDUYLNHQ-UXBLZVDNSA-N -1 3 163.176 1.358 40 30 ADEBHM CC(=O)NC1=C([O-])CC(C)(C)CC1=O 192910 166269184 /nfs/dbraw/zinc/26/91/84/166269184.db2.gz YRNJFVXSDXZZQL-UHFFFAOYSA-N -1 3 197.234 1.281 40 30 ADEBHM CC(=O)O/N=C(\C)c1ccccc1[O-] 103567382 166287501 /nfs/dbraw/zinc/28/75/01/166287501.db2.gz IDGZAIMNRXPJNW-YRNVUSSQSA-N -1 3 193.202 1.679 40 30 in-vitro ADEBHM CC(=O)c1ccc(C#N)cc1[O-] 39071162 166322789 /nfs/dbraw/zinc/32/27/89/166322789.db2.gz VRQHQYFREIIHPA-UHFFFAOYSA-N -1 3 161.160 1.466 40 30 ADEBHM CC(C)(CO)/N=C/c1ccccc1[O-] 18081664 166396825 /nfs/dbraw/zinc/39/68/25/166396825.db2.gz QQVOFEJROSOTNL-KPKJPENVSA-N -1 3 193.246 1.582 40 30 ADEBHM CCC(=N/[O-])/C(C)=N\O 17149433 166755743 /nfs/dbraw/zinc/75/57/43/166755743.db2.gz AACZKKTXNWTCOF-PEPZGXQESA-N -1 3 130.147 1.077 40 30 ADEBHM CCC(=N/O)/C(C)=N\[O-] 17149433 166755745 /nfs/dbraw/zinc/75/57/45/166755745.db2.gz AACZKKTXNWTCOF-PEPZGXQESA-N -1 3 130.147 1.077 40 30 ADEBHM CCC[C@@](C)(O)/C(C)=N/[O-] 104200783 167057826 /nfs/dbraw/zinc/05/78/26/167057826.db2.gz RWRUCOMSHXVBJK-UQBZRGDZSA-N -1 3 145.202 1.388 40 30 ADEBHM CCC[C@@](O)(CC)/C(C)=N/[O-] 17107521 167058575 /nfs/dbraw/zinc/05/85/75/167058575.db2.gz YDQKBKXXMMIUJV-INTFFVIUSA-N -1 3 159.229 1.778 40 30 ADEBHM CCC[C@@](O)(CC)/C(C)=N\[O-] 104200791 167058920 /nfs/dbraw/zinc/05/89/20/167058920.db2.gz YDQKBKXXMMIUJV-FZGDARCMSA-N -1 3 159.229 1.778 40 30 ADEBHM CCC[C@@](C)(O)/C(C)=N\[O-] 17107515 167060261 /nfs/dbraw/zinc/06/02/61/167060261.db2.gz RWRUCOMSHXVBJK-QHRPWQPMSA-N -1 3 145.202 1.388 40 30 ADEBHM CCC[C@](C)(O)/C(C)=N/[O-] 104200778 167092735 /nfs/dbraw/zinc/09/27/35/167092735.db2.gz RWRUCOMSHXVBJK-DGUDBNDOSA-N -1 3 145.202 1.388 40 30 ADEBHM CCC[C@](O)(CC)/C(C)=N/[O-] 17107522 167093652 /nfs/dbraw/zinc/09/36/52/167093652.db2.gz YDQKBKXXMMIUJV-KGOFQHAKSA-N -1 3 159.229 1.778 40 30 ADEBHM CCC[C@](C)(O)/C(C)=N\[O-] 17107517 167093907 /nfs/dbraw/zinc/09/39/07/167093907.db2.gz RWRUCOMSHXVBJK-VQKCLUMFSA-N -1 3 145.202 1.388 40 30 ADEBHM CCC[C@](O)(CC)/C(C)=N\[O-] 104200796 167094288 /nfs/dbraw/zinc/09/42/88/167094288.db2.gz YDQKBKXXMMIUJV-XZZQCUQZSA-N -1 3 159.229 1.778 40 30 ADEBHM CCO/C(=N/[O-])c1ccccc1 12495648 167315825 /nfs/dbraw/zinc/31/58/25/167315825.db2.gz JGVKGYPQYMCAEA-MDZDMXLPSA-N -1 3 165.192 1.859 40 30 ADEBHM CCO/C(=N\[O-])c1ccccc1 104089839 167315832 /nfs/dbraw/zinc/31/58/32/167315832.db2.gz JGVKGYPQYMCAEA-KTKRTIGZSA-N -1 3 165.192 1.859 40 30 ADEBHM CCOC(=O)C(C#N)=C([O-])C(C)(C)C 100267136 167346208 /nfs/dbraw/zinc/34/62/08/167346208.db2.gz WSKGBCHUUWUBIC-ZETCQYMHSA-N -1 3 197.234 1.304 40 30 ADEBHM CCOC(=O)C(=C[O-])CC(F)(F)F 34597059 167347216 /nfs/dbraw/zinc/34/72/16/167347216.db2.gz BFPJWUJORNQROW-RXMQYKEDSA-N -1 3 198.140 1.317 40 30 ADEBHM CCOC(=O)C(=C[O-])c1ccccc1 34589820 167348146 /nfs/dbraw/zinc/34/81/46/167348146.db2.gz NLEKOKANBOZZLQ-JTQLQIEISA-N -1 3 192.214 1.532 40 30 in-vitro ADEBHM CCOC(=O)C(C#N)=C([O-])C(C)(C)C 100267141 167356283 /nfs/dbraw/zinc/35/62/83/167356283.db2.gz WSKGBCHUUWUBIC-SSDOTTSWSA-N -1 3 197.234 1.304 40 30 ADEBHM CCOC(=O)C(=C[O-])c1ccccc1 37625889 167358164 /nfs/dbraw/zinc/35/81/64/167358164.db2.gz NLEKOKANBOZZLQ-SNVBAGLBSA-N -1 3 192.214 1.532 40 30 in-vitro ADEBHM CCOC(=O)C(=C[O-])CC(F)(F)F 34597058 167359687 /nfs/dbraw/zinc/35/96/87/167359687.db2.gz BFPJWUJORNQROW-YFKPBYRVSA-N -1 3 198.140 1.317 40 30 ADEBHM CCOC(=O)c1ccc(C#N)[n-]1 45792990 167369744 /nfs/dbraw/zinc/36/97/44/167369744.db2.gz OTHVTCUDJVHQDP-UHFFFAOYSA-N -1 3 164.164 1.063 40 30 ADEBHM COC(=O)c1ccc(C#N)cc1[O-] 140738303 168129719 /nfs/dbraw/zinc/12/97/19/168129719.db2.gz IZZPQVGOOYLDOD-UHFFFAOYSA-N -1 3 177.159 1.050 40 30 ADEBHM COc1cc(/C=N\[O-])ccc1O 100299234 168226552 /nfs/dbraw/zinc/22/65/52/168226552.db2.gz 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