smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1csc2cccc([O-])c12 126057499 541305088 /nfs/dbraw/zinc/30/50/88/541305088.db2.gz PYUYSRFYULEPDB-UHFFFAOYSA-N -1 3 165.217 2.189 20 0 AEADHM C/C=C/COC(=O)c1ccc([O-])cc1 59845762 756964755 /nfs/dbraw/zinc/96/47/55/756964755.db2.gz ZVAKLYCNQGODPD-NSCUHMNNSA-N -1 3 192.214 2.125 20 0 AEADHM CC1(CC(=O)[N-]OC2CCCC2)CC1 401237512 757145162 /nfs/dbraw/zinc/14/51/62/757145162.db2.gz GJHZGMLCWPEROA-UHFFFAOYSA-N -1 3 197.278 2.167 20 0 AEADHM O=C(CCC1CC1)[N-]OC1CCCC1 400879732 757146898 /nfs/dbraw/zinc/14/68/98/757146898.db2.gz WKSXLQYXAGJGFW-UHFFFAOYSA-N -1 3 197.278 2.167 20 0 AEADHM Cc1cc([O-])c2occc2c1 34514044 572088298 /nfs/dbraw/zinc/08/82/98/572088298.db2.gz JIUKCVKPRDHQND-UHFFFAOYSA-N -1 3 148.161 2.447 20 0 AEADHM CCCO[N-]C(=O)C1(CCC)CC1 686771549 757312255 /nfs/dbraw/zinc/31/22/55/757312255.db2.gz POQVPRCAMVWFBO-UHFFFAOYSA-N -1 3 185.267 2.025 20 0 AEADHM CCCO[N-]C(=O)CCC(C)(C)C 686773689 757315295 /nfs/dbraw/zinc/31/52/95/757315295.db2.gz BYGIYLGZBZATKO-UHFFFAOYSA-N -1 3 187.283 2.271 20 0 AEADHM CCCCCCC(=O)[N-]OCCC 686774020 757316025 /nfs/dbraw/zinc/31/60/25/757316025.db2.gz PDZHJRULLAIMHU-UHFFFAOYSA-N -1 3 187.283 2.415 20 0 AEADHM CCCC[C@H](C)C(=O)[N-]OCCC 699802052 757469905 /nfs/dbraw/zinc/46/99/05/757469905.db2.gz XZFKXWYSCHYTKI-VIFPVBQESA-N -1 3 187.283 2.271 20 0 AEADHM CCCC[C@@H](C)C(=O)[N-]OCCC 699802051 757471470 /nfs/dbraw/zinc/47/14/70/757471470.db2.gz XZFKXWYSCHYTKI-SECBINFHSA-N -1 3 187.283 2.271 20 0 AEADHM CCCO[N-]C(=O)C1(CC)CCCC1 699770425 757471759 /nfs/dbraw/zinc/47/17/59/757471759.db2.gz FWWXQJDYNNSUEZ-UHFFFAOYSA-N -1 3 199.294 2.415 20 0 AEADHM C[C@H](CC(=O)[N-]OC(C)(C)C)C1CC1 1116409414 757595437 /nfs/dbraw/zinc/59/54/37/757595437.db2.gz OVPQUKXXSWTRTK-MRVPVSSYSA-N -1 3 199.294 2.269 20 0 AEADHM C[C@@H](CC(=O)[N-]OC(C)(C)C)C1CC1 1116409415 757608280 /nfs/dbraw/zinc/60/82/80/757608280.db2.gz OVPQUKXXSWTRTK-QMMMGPOBSA-N -1 3 199.294 2.269 20 0 AEADHM CCC[C@H](C)CC(=O)[N-]OC(C)C 1117770448 757640844 /nfs/dbraw/zinc/64/08/44/757640844.db2.gz SOOZLZJMWBVQFL-VIFPVBQESA-N -1 3 187.283 2.269 20 0 AEADHM CC[C@@H](C)CCC(=O)[N-]OC(C)C 1117817058 757643451 /nfs/dbraw/zinc/64/34/51/757643451.db2.gz SKHNHZDWWZWZOX-SECBINFHSA-N -1 3 187.283 2.269 20 0 AEADHM CC[C@H](C)CCC(=O)[N-]OC(C)C 1117817059 757646506 /nfs/dbraw/zinc/64/65/06/757646506.db2.gz SKHNHZDWWZWZOX-VIFPVBQESA-N -1 3 187.283 2.269 20 0 AEADHM CCC[C@@H](C)CC(=O)[N-]OC(C)C 1117770447 757649649 /nfs/dbraw/zinc/64/96/49/757649649.db2.gz SOOZLZJMWBVQFL-SECBINFHSA-N -1 3 187.283 2.269 20 0 AEADHM C/C=C/C(=O)Nc1ccc([O-])cc1F 82879326 573255636 /nfs/dbraw/zinc/25/56/36/573255636.db2.gz VOTDGNLPTOQOCZ-NSCUHMNNSA-N -1 3 195.193 2.046 20 0 AEADHM CCCC[C@@H](CC)CO[N-]C(C)=O 308221303 573010260 /nfs/dbraw/zinc/01/02/60/573010260.db2.gz LFFVZRAXRBIHMO-SNVBAGLBSA-N -1 3 187.283 2.271 20 0 AEADHM CCCCCC[C@@H](C)C(=O)[N-]OC 308491467 573081198 /nfs/dbraw/zinc/08/11/98/573081198.db2.gz RKJBZHWWPFPPSD-SECBINFHSA-N -1 3 187.283 2.271 20 0 AEADHM CC[C@@H](C)CCCCC(=O)[N-]OC 308317420 573222513 /nfs/dbraw/zinc/22/25/13/573222513.db2.gz WKKNVZBAHXCVDZ-SECBINFHSA-N -1 3 187.283 2.271 20 0 AEADHM CCCCCC(=O)[N-]OC1CCC1 308420957 573687409 /nfs/dbraw/zinc/68/74/09/573687409.db2.gz ORMNAOQFZBJZJT-UHFFFAOYSA-N -1 3 185.267 2.167 20 0 AEADHM O=c1ccnc(C=Cc2ccccc2)[n-]1 308684451 573702948 /nfs/dbraw/zinc/70/29/48/573702948.db2.gz WGTOIFSULMRRAE-SREVYHEPSA-N -1 3 198.225 2.353 20 0 AEADHM CCO[N-]C(=O)C(CC)(CC)CC 393554490 573713744 /nfs/dbraw/zinc/71/37/44/573713744.db2.gz NDIXDBPYPVLGMU-UHFFFAOYSA-N -1 3 187.283 2.271 20 0 AEADHM CCCCCC(=O)[N-]OCC1CC1 308436660 573778444 /nfs/dbraw/zinc/77/84/44/573778444.db2.gz WWNMOAVDWIYRFZ-UHFFFAOYSA-N -1 3 185.267 2.025 20 0 AEADHM CC[C@@H](C)n1[n-]c(C)c(C(C)C)c1=O 108373771 573786500 /nfs/dbraw/zinc/78/65/00/573786500.db2.gz JNDZYHHXXCXXJJ-PSASIEDQSA-N -1 3 196.294 2.275 20 0 AEADHM Cc1[n-]n(CC(C)C)c(=O)c1C(C)C 108373712 573786712 /nfs/dbraw/zinc/78/67/12/573786712.db2.gz LMRNOXMZGBVJSX-JTQLQIEISA-N -1 3 196.294 2.133 20 0 AEADHM CC[C@H](C)n1[n-]c(C)c(C(C)C)c1=O 108373773 573786780 /nfs/dbraw/zinc/78/67/80/573786780.db2.gz JNDZYHHXXCXXJJ-WCBMZHEXSA-N -1 3 196.294 2.275 20 0 AEADHM CC(C)CCC(=O)[N-]OC(C)(C)C 134515126 1169190832 /nfs/dbraw/zinc/19/08/32/1169190832.db2.gz ZJPZQSJFFGZRFG-UHFFFAOYSA-N -1 3 187.283 2.269 20 0 AEADHM CC[C@H](C)C(=O)[N-]Oc1ccccc1 773469031 673976788 /nfs/dbraw/zinc/97/67/88/673976788.db2.gz WFQNJICQOSBMHB-VIFPVBQESA-N -1 3 193.246 2.143 20 0 AEADHM CC[C@@H](C)C(=O)[N-]Oc1ccccc1 773469018 673976807 /nfs/dbraw/zinc/97/68/07/673976807.db2.gz WFQNJICQOSBMHB-SECBINFHSA-N -1 3 193.246 2.143 20 0 AEADHM CC[C@H](C)CC(=O)[N-]OC(C)(C)C 164444823 1169271142 /nfs/dbraw/zinc/27/11/42/1169271142.db2.gz DHDBCKSGRJRVMF-QMMMGPOBSA-N -1 3 187.283 2.269 20 0 AEADHM CC[C@@H](C)CC(=O)[N-]OC(C)(C)C 164444686 1169271592 /nfs/dbraw/zinc/27/15/92/1169271592.db2.gz DHDBCKSGRJRVMF-MRVPVSSYSA-N -1 3 187.283 2.269 20 0 AEADHM [O-]c1cccc2[nH]c(C(F)F)nc12 201253160 1169303830 /nfs/dbraw/zinc/30/38/30/1169303830.db2.gz DMRWFMNXMGXRCN-UHFFFAOYSA-N -1 3 184.145 2.206 20 0 AEADHM CC(C)(C)O[N-]C(=O)CC1CCC1 230512623 1169397572 /nfs/dbraw/zinc/39/75/72/1169397572.db2.gz ABLITVNJABANHD-UHFFFAOYSA-N -1 3 185.267 2.023 20 0 AEADHM CC(C)(C)O[N-]C(=O)CCC1CC1 308168500 1169545442 /nfs/dbraw/zinc/54/54/42/1169545442.db2.gz YKYOKDQOYIULHD-UHFFFAOYSA-N -1 3 185.267 2.023 20 0 AEADHM CC1(CC(=O)[N-]OC(C)(C)C)CC1 388727816 1169634302 /nfs/dbraw/zinc/63/43/02/1169634302.db2.gz UMINQMYNCOJOEI-UHFFFAOYSA-N -1 3 185.267 2.023 20 0 AEADHM CCCC1(C(=O)[N-]OC(C)(C)C)CC1 389247368 1169637305 /nfs/dbraw/zinc/63/73/05/1169637305.db2.gz BUPMIGXRJYENFY-UHFFFAOYSA-N -1 3 199.294 2.413 20 0 AEADHM CC(C)O[N-]C(=O)CC(C)(C)C1CC1 405884406 1169685678 /nfs/dbraw/zinc/68/56/78/1169685678.db2.gz WAVRLKHPKIZKMI-UHFFFAOYSA-N -1 3 199.294 2.269 20 0 AEADHM CCCO[N-]C(=O)CC1CCCC1 686771314 1169699123 /nfs/dbraw/zinc/69/91/23/1169699123.db2.gz IGRPYKWQTIBYGB-UHFFFAOYSA-N -1 3 185.267 2.025 20 0 AEADHM CCCO[N-]C(=O)CC1CCCCC1 686770329 1169699237 /nfs/dbraw/zinc/69/92/37/1169699237.db2.gz GXQJQTSNPAAYQB-UHFFFAOYSA-N -1 3 199.294 2.415 20 0 AEADHM CCCO[N-]C(=O)CCC1CCCC1 686770476 1169699637 /nfs/dbraw/zinc/69/96/37/1169699637.db2.gz MSXCXBOBVOTMNP-UHFFFAOYSA-N -1 3 199.294 2.415 20 0 AEADHM CO[N-]C(=O)[C@H](C)CC1CCCCC1 1318606999 1170195186 /nfs/dbraw/zinc/19/51/86/1170195186.db2.gz LCTNVTARLXGEHW-SECBINFHSA-N -1 3 199.294 2.271 20 0 AEADHM CO[N-]C(=O)[C@@H](C)CC1CCCCC1 1318607000 1170196432 /nfs/dbraw/zinc/19/64/32/1170196432.db2.gz LCTNVTARLXGEHW-VIFPVBQESA-N -1 3 199.294 2.271 20 0 AEADHM CCC1(C(=O)[N-]OC(C)(C)C)CCC1 1319686566 1170200414 /nfs/dbraw/zinc/20/04/14/1170200414.db2.gz RAWZKPWAEJOTRI-UHFFFAOYSA-N -1 3 199.294 2.413 20 0 AEADHM CCCC1(C(=O)[N-]OC(C)C)CCC1 1325260574 1170228509 /nfs/dbraw/zinc/22/85/09/1170228509.db2.gz 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AEADHM CC(C)O[N-]C(=O)C[C@H]1CCC[C@H]1C 1330658386 1170283022 /nfs/dbraw/zinc/28/30/22/1170283022.db2.gz BDGWNSPUMRTDDZ-NXEZZACHSA-N -1 3 199.294 2.269 20 0 AEADHM CC(C)O[N-]C(=O)C[C@H]1C=CCCC1 1330659913 1170283088 /nfs/dbraw/zinc/28/30/88/1170283088.db2.gz RLORREMTQBFBEE-JTQLQIEISA-N -1 3 197.278 2.189 20 0 AEADHM CC(C)O[N-]C(=O)C[C@@H]1CCC[C@@H]1C 1330658387 1170283098 /nfs/dbraw/zinc/28/30/98/1170283098.db2.gz BDGWNSPUMRTDDZ-UWVGGRQHSA-N -1 3 199.294 2.269 20 0 AEADHM CC(C)O[N-]C(=O)C[C@@H]1CCC[C@H]1C 1330658390 1170283824 /nfs/dbraw/zinc/28/38/24/1170283824.db2.gz BDGWNSPUMRTDDZ-ZJUUUORDSA-N -1 3 199.294 2.269 20 0 AEADHM CC(C)O[N-]C(=O)C[C@@H]1C=CCCC1 1330659914 1170283888 /nfs/dbraw/zinc/28/38/88/1170283888.db2.gz RLORREMTQBFBEE-SNVBAGLBSA-N -1 3 197.278 2.189 20 0 AEADHM CC(C)CO[N-]C(=O)C[C@@H](C)C1CC1 1335285557 1170353382 /nfs/dbraw/zinc/35/33/82/1170353382.db2.gz FVLPJYACLDBABM-SECBINFHSA-N -1 3 199.294 2.126 20 0 AEADHM CC(C)CO[N-]C(=O)C[C@H](C)C1CC1 1335285559 1170353716 /nfs/dbraw/zinc/35/37/16/1170353716.db2.gz FVLPJYACLDBABM-VIFPVBQESA-N -1 3 199.294 2.126 20 0 AEADHM CC(C)(C)O[N-]C(=O)CCC1CCC1 1336244081 1170367582 /nfs/dbraw/zinc/36/75/82/1170367582.db2.gz IQTSSCYKDIYGLR-UHFFFAOYSA-N -1 3 199.294 2.413 20 0 AEADHM CC(C)CO[N-]C(=O)CCC1(C)CC1 1343124540 1170454213 /nfs/dbraw/zinc/45/42/13/1170454213.db2.gz ZEJMNUIWOPMJDX-UHFFFAOYSA-N -1 3 199.294 2.271 20 0 AEADHM CCC(CC)CC(=O)[N-]OC(C)C 1344390084 1170465769 /nfs/dbraw/zinc/46/57/69/1170465769.db2.gz WNSXHDXAGIGEHR-UHFFFAOYSA-N -1 3 187.283 2.269 20 0 AEADHM CC(C)(C)O[N-]C(=O)CCCC1CC1 1347435409 1170493894 /nfs/dbraw/zinc/49/38/94/1170493894.db2.gz SCLKBTAORZGNKP-UHFFFAOYSA-N -1 3 199.294 2.413 20 0 AEADHM CCCCCC[N-]C(=O)C(F)(F)F 3165315 571809423 /nfs/dbraw/zinc/80/94/23/571809423.db2.gz ABSXCPJNJUCDEI-UHFFFAOYSA-N -1 3 197.200 2.245 20 0 AEADHM CCCCC(=O)[N-]OC1CCCC1 74581184 571812667 /nfs/dbraw/zinc/81/26/67/571812667.db2.gz OGGZEASEEZYIDN-UHFFFAOYSA-N -1 3 185.267 2.167 20 0 AEADHM CC(C)CC(=O)[N-]OC1CCCC1 74581187 571812797 /nfs/dbraw/zinc/81/27/97/571812797.db2.gz AVCQHDONIUKXMJ-UHFFFAOYSA-N -1 3 185.267 2.023 20 0 AEADHM C#CC/N=C\c1cc(Cl)ccc1[O-] 379367322 571860712 /nfs/dbraw/zinc/86/07/12/571860712.db2.gz USBPUYWQSVUPAJ-GHXNOFRVSA-N -1 3 193.633 2.098 20 0 AEADHM CCO[N-]C(=O)CCC1CCCC1 70268100 572213898 /nfs/dbraw/zinc/21/38/98/572213898.db2.gz RZAGRXKFINLYMB-UHFFFAOYSA-N -1 3 185.267 2.025 20 0 AEADHM CCCCCCC(=O)[N-]OCC 70268317 572215022 /nfs/dbraw/zinc/21/50/22/572215022.db2.gz OIHLXTNGZPLHQK-UHFFFAOYSA-N -1 3 173.256 2.025 20 0 AEADHM Cc1nc(C2CCCC2)[n-]c(=O)c1C 37947646 572235674 /nfs/dbraw/zinc/23/56/74/572235674.db2.gz YPFARMLTTXDDQG-UHFFFAOYSA-N -1 3 192.262 2.044 20 0 AEADHM CO[N-]C(=O)C1(CC(C)C)CCCC1 87263002 572412897 /nfs/dbraw/zinc/41/28/97/572412897.db2.gz BGHGLRRLCWAODI-UHFFFAOYSA-N -1 3 199.294 2.271 20 0 AEADHM CCO[N-]C(=O)C1(CC)CCCC1 87317530 572416234 /nfs/dbraw/zinc/41/62/34/572416234.db2.gz YXXUUTPQSZUQFO-UHFFFAOYSA-N -1 3 185.267 2.025 20 0 AEADHM CCCOC(=O)c1cc2occc2[n-]1 115386846 572616535 /nfs/dbraw/zinc/61/65/35/572616535.db2.gz JCTXSADHELVBFQ-UHFFFAOYSA-N -1 3 193.202 2.328 20 0 AEADHM CC(C)CCC(=O)[N-]OC1CCC1 308133767 572812395 /nfs/dbraw/zinc/81/23/95/572812395.db2.gz CXTJELLJEOIKNS-UHFFFAOYSA-N -1 3 185.267 2.023 20 0 AEADHM CCCC[C@@H](CC)CC(=O)[N-]OC 308215319 572949829 /nfs/dbraw/zinc/94/98/29/572949829.db2.gz JBASVCBKEGUVPO-SECBINFHSA-N -1 3 187.283 2.271 20 0 AEADHM CC(C)CCC[N-]C(=O)C(F)(F)F 82367682 573004935 /nfs/dbraw/zinc/00/49/35/573004935.db2.gz OCQSBHSVEGTKOV-UHFFFAOYSA-N -1 3 197.200 2.101 20 0 AEADHM CCCC[C@H](CC)CO[N-]C(C)=O 308221301 573011915 /nfs/dbraw/zinc/01/19/15/573011915.db2.gz LFFVZRAXRBIHMO-JTQLQIEISA-N -1 3 187.283 2.271 20 0 AEADHM CCC1(C(=O)[N-]OC(C)(C)C)CC1 308227243 573022001 /nfs/dbraw/zinc/02/20/01/573022001.db2.gz RCMUOZKSNPEDLS-UHFFFAOYSA-N -1 3 185.267 2.023 20 0 AEADHM O=Cc1csc2cccc([O-])c12 257926559 573035780 /nfs/dbraw/zinc/03/57/80/573035780.db2.gz 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