smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CC[C@H]1CC[C@@](CC)(CC(=O)[O-])c2[nH]c3c(cccc3CC)c21 ZINC000003798711 210075494 /nfs/dbraw/zinc/07/54/94/210075494.db2.gz UAEJNSQRUZHGCS-BTYIYWSLSA-N -1 0 325.452 5.306 10 30 EKEERM O=C(/C=C/c1cc(Cl)cc(Cl)c1[O-])c1ccccc1Cl ZINC000004280521 210161475 /nfs/dbraw/zinc/16/14/75/210161475.db2.gz NGJNCPUDHJBUDA-AATRIKPKSA-N -1 0 327.594 5.249 10 30 EKEERM O=C(/C=C/c1cc(Cl)cc(Cl)c1[O-])c1ccc(Cl)cc1 ZINC000004288281 210162312 /nfs/dbraw/zinc/16/23/12/210162312.db2.gz OKNNLFRSPKBEKD-ZZXKWVIFSA-N -1 0 327.594 5.249 10 30 EKEERM CCOc1cccc(/C=N/c2cc(C(C)(C)C)cc(Cl)c2[O-])c1O ZINC000004750751 210270951 /nfs/dbraw/zinc/27/09/51/210270951.db2.gz ABXFZXXVFVNCSH-SRZZPIQSSA-N -1 0 347.842 5.198 10 30 EKEERM C=CC/C=C/C/C=C/CCCCCCCc1cccc(O)c1C(=O)[O-] ZINC000005157593 571687669 /nfs/dbraw/zinc/68/76/69/571687669.db2.gz QUVGEKPNSCFQIR-AOSYACOCSA-N -1 0 342.479 6.052 10 30 endogenous,in-man EKEERM CCCCCCCCCCCCCCCC(=O)NCCCC(=O)[O-] ZINC000008860419 211012685 /nfs/dbraw/zinc/01/26/85/211012685.db2.gz YLKMEQOADSECIK-UHFFFAOYSA-N -1 0 341.536 5.449 10 30 EKEERM C=CC/C=C/C/C=C\CCCCCCCc1cccc(O)c1C(=O)[O-] ZINC000017198581 291014479 /nfs/dbraw/zinc/01/44/79/291014479.db2.gz QUVGEKPNSCFQIR-HTKRNXBHSA-N -1 0 342.479 6.052 10 30 biogenic,in-vitro EKEERM O=[N+]([O-])c1ccc([O-])c(/N=C\c2c3ccccc3cc3ccccc32)c1 ZINC000023379402 212372049 /nfs/dbraw/zinc/37/20/49/212372049.db2.gz ATYAQRVVRASTCY-XKZIYDEJSA-N -1 0 342.354 5.357 10 30 EKEERM C=CC[C@@H]1CC[C@@](CC)(CC(=O)[O-])c2[nH]c3c(cccc3CC)c21 ZINC000026288005 581097124 /nfs/dbraw/zinc/09/71/24/581097124.db2.gz UAEJNSQRUZHGCS-VFNWGFHPSA-N -1 0 325.452 5.306 10 30 EKEERM C=CC[C@H]1CC[C@](CC)(CC(=O)[O-])c2[nH]c3c(cccc3CC)c21 ZINC000026296584 212514685 /nfs/dbraw/zinc/51/46/85/212514685.db2.gz UAEJNSQRUZHGCS-YCRPNKLZSA-N -1 0 325.452 5.306 10 30 EKEERM CCCCCCCCCC/C=C/CCCCCCCCCC(=O)[O-] ZINC000032788453 571744330 /nfs/dbraw/zinc/74/43/30/571744330.db2.gz KJDZDTDNIULJBE-VAWYXSNFSA-N -1 0 338.576 7.669 10 30 endogenous,in-man EKEERM CCCCC/C=C\C/C=C\C/C=C\C=C\[C@H](S)CCCC(=O)[O-] ZINC000036222992 213077991 /nfs/dbraw/zinc/07/79/91/213077991.db2.gz UXQZIUBTSIIWGO-CABOLEKPSA-N -1 0 336.541 6.125 10 30 EKEERM CCCCC/C=C\C/C=C\C/C=C\C=C\[C@@H](S)CCCC(=O)[O-] ZINC000036222994 213076523 /nfs/dbraw/zinc/07/65/23/213076523.db2.gz UXQZIUBTSIIWGO-JGKLHWIESA-N -1 0 336.541 6.125 10 30 EKEERM CCCCCCCCC[C@@H](CC)c1ccc(S(=O)(=O)[O-])cc1 ZINC000038141465 213202273 /nfs/dbraw/zinc/20/22/73/213202273.db2.gz QJRVOJKLQNSNDB-MRXNPFEDSA-N -1 0 326.502 5.568 10 30 EKEERM CCCCCCCCC[C@H](CC)c1ccc(S(=O)(=O)[O-])cc1 ZINC000038141466 213202620 /nfs/dbraw/zinc/20/26/20/213202620.db2.gz QJRVOJKLQNSNDB-INIZCTEOSA-N -1 0 326.502 5.568 10 30 EKEERM CCCCCCCC/C(=C/CCCCCCCC(=O)[O-])[N+](=O)[O-] ZINC000040331257 213291964 /nfs/dbraw/zinc/29/19/64/213291964.db2.gz WRADPCFZZWXOTI-ICFOKQHNSA-N -1 0 327.465 5.713 10 30 EKEERM CCCCC/C=C\C/C=C\C/C=C\C=C\C(CCCC(=O)[O-])=N\O ZINC000040504789 213325521 /nfs/dbraw/zinc/32/55/21/213325521.db2.gz JEHBYKBWLQNHIY-QSKDUIFUSA-N -1 0 333.472 5.657 10 30 EKEERM CCCCCCCCC1=NC(=O)N=C1CCCCCCCC(=O)[O-] ZINC000066104136 215012020 /nfs/dbraw/zinc/01/20/20/215012020.db2.gz KCYHYISMYRPOOO-UHFFFAOYSA-N -1 0 336.476 5.568 10 30 EKEERM CCCCCCCCCCCCCCc1cccc(O)c1C(=O)[O-] ZINC000085508485 291016278 /nfs/dbraw/zinc/01/62/78/291016278.db2.gz DNTSXRMSSGNLFL-UHFFFAOYSA-N -1 0 334.500 6.334 10 30 biogenic,in-vitro EKEERM CCCCCCCCCCCCCCCC#CC#CCCCC(=O)[O-] ZINC000100050056 219089296 /nfs/dbraw/zinc/08/92/96/219089296.db2.gz BVFHHPXDFGZZPM-UHFFFAOYSA-N -1 0 346.555 6.729 10 30 EKEERM CCCCCCCC/C=C(/CCCCCCCC(=O)[O-])[N+](=O)[O-] ZINC000100168433 219093776 /nfs/dbraw/zinc/09/37/76/219093776.db2.gz CQOAKBVRRVHWKV-VKAVYKQESA-N -1 0 327.465 5.713 10 30 EKEERM C=C(C)[C@H]1CCC(C)=C[C@H]1C1=C([O-])C=C(CCCCC)C(=O)C1=O ZINC000100292045 219096253 /nfs/dbraw/zinc/09/62/53/219096253.db2.gz WDXXEUARVHTWQF-IAGOWNOFSA-N -1 0 328.452 5.006 10 30 EKEERM CCCCCCCCCCCCCCC#CC#CCCCC(=O)[O-] ZINC000100304998 219096038 /nfs/dbraw/zinc/09/60/38/219096038.db2.gz KTCYROIQAAHHIE-UHFFFAOYSA-N -1 0 332.528 6.339 10 30 EKEERM CCCCCCCCCCCCCCCC(=O)N(C)CC(=O)[O-] ZINC000100305737 519987988 /nfs/dbraw/zinc/98/79/88/519987988.db2.gz LFJJOPDNPVFCNZ-UHFFFAOYSA-N -1 0 327.509 5.011 10 30 EKEERM CCCCCCCCC/C=C\C=C/C=C\C=C/C=C\C=C/C(=O)[O-] ZINC000100404034 219098298 /nfs/dbraw/zinc/09/82/98/219098298.db2.gz DVSZKTAMJJTWFG-NMAMXRDHSA-N -1 0 328.496 6.549 10 30 EKEERM CCCCCCCCC/C=C/C=C\C=C/C=C\C=C/C=C\C(=O)[O-] ZINC000100404036 219098147 /nfs/dbraw/zinc/09/81/47/219098147.db2.gz DVSZKTAMJJTWFG-OJFDRPLESA-N -1 0 328.496 6.549 10 30 EKEERM CCCCCCCCC/C=C\C=C\C=C/C=C\C=C/C=C\C(=O)[O-] ZINC000100404038 219098261 /nfs/dbraw/zinc/09/82/61/219098261.db2.gz DVSZKTAMJJTWFG-YSGVIOGWSA-N -1 0 328.496 6.549 10 30 EKEERM CCCCCCCCC/C=C/C=C/C=C\C=C/C=C\C=C/C(=O)[O-] ZINC000100404042 219098280 /nfs/dbraw/zinc/09/82/80/219098280.db2.gz DVSZKTAMJJTWFG-NKGUZDHISA-N -1 0 328.496 6.549 10 30 EKEERM [O-]c1c(Cl)cc(Cl)cc1/C=N\c1ccc(Br)cc1 ZINC000100457004 219099923 /nfs/dbraw/zinc/09/99/23/219099923.db2.gz SCFYGKJRFQUEST-IDUWFGFVSA-N -1 0 345.023 5.212 10 30 EKEERM [O-]c1c(Cl)cc(Cl)cc1/C=N\c1ccc(Cl)c(Cl)c1 ZINC000100460219 219099968 /nfs/dbraw/zinc/09/99/68/219099968.db2.gz MQUCNRGLRVIHAE-FXBPXSCXSA-N -1 0 335.017 5.756 10 30 EKEERM [O-]c1c(Cl)cc(Cl)cc1/C=N\c1cc(Cl)cc(Cl)c1 ZINC000100460221 219099661 /nfs/dbraw/zinc/09/96/61/219099661.db2.gz UUWUXQFTLDWNOU-FXBPXSCXSA-N -1 0 335.017 5.756 10 30 EKEERM CCN(CC)c1ccc(/N=C\c2cc(Cl)cc(Cl)c2[O-])cc1 ZINC000100483928 219100542 /nfs/dbraw/zinc/10/05/42/219100542.db2.gz PXOMCAWOGHHJAR-JAIQZWGSSA-N -1 0 337.250 5.296 10 30 EKEERM O=[N+]([O-])c1cc(/N=C\c2cc(Cl)cc(Cl)c2[O-])ccc1Cl ZINC000100483994 219100313 /nfs/dbraw/zinc/10/03/13/219100313.db2.gz MJLPCFQIJFRZDF-FMQZQXMHSA-N -1 0 345.569 5.011 10 30 EKEERM CCCCCCCCCCCCCCCC[C@@H](CCC)C(=O)[O-] ZINC000101005953 219113911 /nfs/dbraw/zinc/11/39/11/219113911.db2.gz RRJHKJHLRHRALN-HXUWFJFHSA-N -1 0 326.565 7.359 10 30 EKEERM CCCCCCCCCCCCCCCC[C@H](CCC)C(=O)[O-] ZINC000101005956 219113355 /nfs/dbraw/zinc/11/33/55/219113355.db2.gz RRJHKJHLRHRALN-FQEVSTJZSA-N -1 0 326.565 7.359 10 30 EKEERM CCCCCCCCCCCCCCCC[C@@H](CCCC)C(=O)[O-] ZINC000101005959 219113292 /nfs/dbraw/zinc/11/32/92/219113292.db2.gz KHPFIDDXCRYEHS-OAQYLSRUSA-N -1 0 340.592 7.749 10 30 EKEERM CCCCCCCCCCCCCCCC[C@H](CCCC)C(=O)[O-] ZINC000101005961 204001197 /nfs/dbraw/zinc/00/11/97/204001197.db2.gz KHPFIDDXCRYEHS-NRFANRHFSA-N -1 0 340.592 7.749 10 30 EKEERM C=C(C)[C@@H]1CCC(C)=C[C@@H]1C1=C([O-])C=C(CCCCC)C(=O)C1=O ZINC000103542241 219313532 /nfs/dbraw/zinc/31/35/32/219313532.db2.gz WDXXEUARVHTWQF-IRXDYDNUSA-N -1 0 328.452 5.006 10 30 in-vitro EKEERM C=C(C)[C@H]1CCC(C)=C[C@@H]1C1=C([O-])C=C(CCCCC)C(=O)C1=O ZINC000103649620 204085024 /nfs/dbraw/zinc/08/50/24/204085024.db2.gz WDXXEUARVHTWQF-SJORKVTESA-N -1 0 328.452 5.006 10 30 EKEERM CCCCCCCCCCCCCCC(Cl)(Cl)C(=O)[O-] ZINC000103833463 219326231 /nfs/dbraw/zinc/32/62/31/219326231.db2.gz QWSBGGXGTWLAIL-UHFFFAOYSA-N -1 0 325.320 6.336 10 30 EKEERM CCCCCCCCCCCCCCCCCS(=O)([O-])=S ZINC000103836191 219326539 /nfs/dbraw/zinc/32/65/39/219326539.db2.gz YTLPLTMZAMSZRQ-UHFFFAOYSA-N -1 0 336.607 6.077 10 30 EKEERM CCCCCCCCCCCCCCCCCC[C@@H](C#N)C(=O)[O-] ZINC000103839966 219325997 /nfs/dbraw/zinc/32/59/97/219325997.db2.gz KYQYMVWWWWCIDW-FQEVSTJZSA-N -1 0 337.548 6.862 10 30 EKEERM CCCCCCCCCCCCCCCCCC[C@H](C#N)C(=O)[O-] ZINC000103839970 219326638 /nfs/dbraw/zinc/32/66/38/219326638.db2.gz KYQYMVWWWWCIDW-HXUWFJFHSA-N -1 0 337.548 6.862 10 30 EKEERM CCCCCCCCCCCCCCCCCC[C@@H](C)C(=O)[O-] ZINC000111468419 564036574 /nfs/dbraw/zinc/03/65/74/564036574.db2.gz IBZUBRHHBQMYKJ-HXUWFJFHSA-N -1 0 326.565 7.359 10 30 EKEERM CCCCCCCCCCCCCCCCCC[C@H](C)C(=O)[O-] ZINC000111468423 564036585 /nfs/dbraw/zinc/03/65/85/564036585.db2.gz IBZUBRHHBQMYKJ-FQEVSTJZSA-N -1 0 326.565 7.359 10 30 EKEERM CCCCCCCCCc1ccccc1OC(=O)CCCC(=O)[O-] ZINC000111902394 204378148 /nfs/dbraw/zinc/37/81/48/204378148.db2.gz PQBJNSYXHMLIDE-UHFFFAOYSA-N -1 0 334.456 5.140 10 30 EKEERM CCCCCCCC[C@H](C)N(CCCCCCC(=O)[O-])C(C)=O ZINC000169334135 528132791 /nfs/dbraw/zinc/13/27/91/528132791.db2.gz SMTAAUDRAVXBFM-KRWDZBQOSA-N -1 0 327.509 5.009 10 30 EKEERM