smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C)C[C@]1(C)SC(O)=C(C)C1=O 101408968 166124508 /nfs/dbraw/zinc/12/45/08/166124508.db2.gz PJCWGZUEZKZUFQ-JTQLQIEISA-N 0 2 198.287 2.817 10 30 AFEELN C=C(C)C[C@@]1(C)SC(O)=C(C)C1=O 101408971 166126312 /nfs/dbraw/zinc/12/63/12/166126312.db2.gz PJCWGZUEZKZUFQ-SNVBAGLBSA-N 0 2 198.287 2.817 10 30 AFEELN C=C/C=C/[C@@]1(C)SC(=O)C(C)=C1O 13678514 166141061 /nfs/dbraw/zinc/14/10/61/166141061.db2.gz TXGVAQMIEXZDPM-BRAIEQGRSA-N 0 2 196.271 2.593 10 30 in-vivo AFEELN C=C/C=C/[C@]1(C)SC(=O)C(C)=C1O 13678516 166142018 /nfs/dbraw/zinc/14/20/18/166142018.db2.gz TXGVAQMIEXZDPM-PORFMDCZSA-N 0 2 196.271 2.593 10 30 AFEELN C=C1COC(c2ccc(OC)cc2)C1 59102994 166149783 /nfs/dbraw/zinc/14/97/83/166149783.db2.gz WSQHNQQWYBUMIY-GFCCVEGCSA-N 0 2 190.242 2.713 10 30 AFEELN CC(=O)C(C)=C(O)c1ccccc1 105335342 166232217 /nfs/dbraw/zinc/23/22/17/166232217.db2.gz GDWVSAPMTMAVSE-FLIBITNWSA-N 0 2 176.215 2.565 10 30 AFEELN O/N=C\c1ccccc1C(F)(F)F 100237492 169314992 /nfs/dbraw/zinc/31/49/92/169314992.db2.gz GBZLIAANNYDSOB-XGICHPGQSA-N 0 2 189.136 2.514 10 30 AFEELN O=CC1=C(O)c2ccccc2CCC1 33754355 169364651 /nfs/dbraw/zinc/36/46/51/169364651.db2.gz QAQKFPLTAXDACH-NTMALXAHSA-N 0 2 188.226 2.648 10 30 AFEELN CC=CC(=O)C=C(O)c1ccccc1 105705140 171149583 /nfs/dbraw/zinc/14/95/83/171149583.db2.gz LOCBSMWCKLUAGV-OWFRFYPISA-N 0 2 188.226 2.731 10 30 AFEELN O/N=C(\Cl)C1(Cl)CCCCC1 59246226 171197040 /nfs/dbraw/zinc/19/70/40/171197040.db2.gz JUIFMNNVNHGMEF-POHAHGRESA-N 0 2 196.077 2.955 10 30 AFEELN O/N=C(/Cl)c1ccccc1Cl 101152569 171211141 /nfs/dbraw/zinc/21/11/41/171211141.db2.gz OXNDXWTURCMXJF-JXMROGBWSA-N 0 2 190.029 2.715 10 30 AFEELN N#Cc1c(Cl)cc(O)cc1Cl 2027157 342967283 /nfs/dbraw/zinc/96/72/83/342967283.db2.gz KEVQPVCRSMUYCT-UHFFFAOYSA-N 0 2 188.013 2.571 10 30 AFEELN C[C@@H]1CC(C=O)=C(O)c2ccccc21 167457598 344305931 /nfs/dbraw/zinc/30/59/31/344305931.db2.gz YTYCUAFKSUTOOY-XZZQCUQZSA-N 0 2 188.226 2.818 10 30 AFEELN C[C@H]1CC(C=O)=C(O)c2ccccc21 167457714 344305964 /nfs/dbraw/zinc/30/59/64/344305964.db2.gz YTYCUAFKSUTOOY-FZGDARCMSA-N 0 2 188.226 2.818 10 30 AFEELN C=CCc1c(F)ccc(Cl)c1O 306451216 345311710 /nfs/dbraw/zinc/31/17/10/345311710.db2.gz BRCOLAIDHKYYJZ-UHFFFAOYSA-N 0 2 186.613 2.913 10 30 AFEELN Cc1cc(C(Cl)=NO)ccc1F 307936200 346237242 /nfs/dbraw/zinc/23/72/42/346237242.db2.gz IGSOBMYKCFCPPY-UHFFFAOYSA-N 0 2 187.601 2.509 10 30 AFEELN N#CCC(C#N)=NNc1ccccc1 584600201 346719764 /nfs/dbraw/zinc/71/97/64/346719764.db2.gz SVIVEMRDVZETEP-NJERVBSYSA-N 0 2 184.202 2.576 10 30 AFEELN N#CCC(C#N)=NNc1ccccc1 584600208 346719798 /nfs/dbraw/zinc/71/97/98/346719798.db2.gz SVIVEMRDVZETEP-WBNXYMAISA-N 0 2 184.202 2.576 10 30 AFEELN Cc1cc(/C(Cl)=N/O)ccc1F 235737612 573213124 /nfs/dbraw/zinc/21/31/24/573213124.db2.gz IGSOBMYKCFCPPY-FLIBITNWSA-N 0 2 187.601 2.509 10 30 AFEELN N#Cc1c(F)ccc2scc(O)c12 307067446 573313919 /nfs/dbraw/zinc/31/39/19/573313919.db2.gz XWGXXHDPPCZBMQ-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN CC(C)(C#N)c1ccc(S)cc1 143587391 573329896 /nfs/dbraw/zinc/32/98/96/573329896.db2.gz WCIYCPXDOZNSED-UHFFFAOYSA-N 0 2 177.272 2.776 10 30 AFEELN N#Cc1csc2ccc(F)c(O)c12 307088448 573357828 /nfs/dbraw/zinc/35/78/28/573357828.db2.gz MYIMADMJIJARGE-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN C[C@H]1Cc2ccccc2C(O)=C1C=O 238474583 573664131 /nfs/dbraw/zinc/66/41/31/573664131.db2.gz GVWGPOFMEOAMBF-CLUBXZQOSA-N 0 2 188.226 2.503 10 30 AFEELN C[C@@H]1Cc2ccccc2C(O)=C1C=O 238474792 573668683 /nfs/dbraw/zinc/66/86/83/573668683.db2.gz GVWGPOFMEOAMBF-XNYAHFKXSA-N 0 2 188.226 2.503 10 30 AFEELN CC(C)(C#N)c1ccccc1S 238102017 573773901 /nfs/dbraw/zinc/77/39/01/573773901.db2.gz MPGLIYVIIFCQEV-UHFFFAOYSA-N 0 2 177.272 2.776 10 30 AFEELN CSc1ccc(C(O)=CC=O)cc1 110898671 573984131 /nfs/dbraw/zinc/98/41/31/573984131.db2.gz FPKCNLOPPBQMRS-VOTSOKGWSA-N 0 2 194.255 2.663 10 30 AFEELN CCc1ccc(C(O)=CC=O)s1 110898845 573984631 /nfs/dbraw/zinc/98/46/31/573984631.db2.gz HWWGXHQKBXFCAN-AATRIKPKSA-N 0 2 182.244 2.565 10 30 AFEELN Cc1sc2cc(C#N)ccc2c1O 306951646 574032825 /nfs/dbraw/zinc/03/28/25/574032825.db2.gz LPSAUDKJQUPSKI-UHFFFAOYSA-N 0 2 189.239 2.787 10 30 AFEELN CC1Sc2ccc(C#N)cc2C1=O 306866747 573235133 /nfs/dbraw/zinc/23/51/33/573235133.db2.gz OGSUEIYAPDFKJP-UHFFFAOYSA-N 0 2 189.239 2.787 10 30 AFEELN N#Cc1cc(O)c(F)c2sccc12 307033737 573294225 /nfs/dbraw/zinc/29/42/25/573294225.db2.gz UHNHJTDVHHLQSM-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN N#Cc1ccc(F)c2scc(O)c12 307055864 573314041 /nfs/dbraw/zinc/31/40/41/573314041.db2.gz UQTLLKAILORMMJ-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN N#Cc1c(F)cc2ccsc2c1O 307056680 573314241 /nfs/dbraw/zinc/31/42/41/573314241.db2.gz CQPMADZMZVICFR-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN O/N=C(/Cl)c1ccc(Cl)s1 236386691 573597868 /nfs/dbraw/zinc/59/78/68/573597868.db2.gz DZMCUSFIGSXQHI-VMPITWQZSA-N 0 2 196.058 2.776 10 30 AFEELN Cc1cc(C#N)c2c(O)csc2c1 306931036 573823141 /nfs/dbraw/zinc/82/31/41/573823141.db2.gz CBWHEBWYLGYSOE-UHFFFAOYSA-N 0 2 189.239 2.787 10 30 AFEELN CC1=C(O)S[C@](C)(C(C)C)C1=O 101036837 573835182 /nfs/dbraw/zinc/83/51/82/573835182.db2.gz KYJSBIWSKYNDJP-SECBINFHSA-N 0 2 186.276 2.507 10 30 AFEELN Cc1cc2c(s1)CCC(C=O)=C2O 238539630 573851191 /nfs/dbraw/zinc/85/11/91/573851191.db2.gz FKOORWKCDIVFEQ-ALCCZGGFSA-N 0 2 194.255 2.627 10 30 AFEELN Cc1ccc(F)c(/C(Cl)=N/O)c1 235755200 573871201 /nfs/dbraw/zinc/87/12/01/573871201.db2.gz PJTFGFPMQRAJMO-FLIBITNWSA-N 0 2 187.601 2.509 10 30 AFEELN O=C[C@@H](c1cccs1)C(F)(F)F 238553727 573879835 /nfs/dbraw/zinc/87/98/35/573879835.db2.gz PUXGSHACFDRNTQ-YFKPBYRVSA-N 0 2 194.177 2.593 10 30 AFEELN O=CC(c1cccs1)C(F)(F)F 238553727 573879840 /nfs/dbraw/zinc/87/98/40/573879840.db2.gz PUXGSHACFDRNTQ-YFKPBYRVSA-N 0 2 194.177 2.593 10 30 AFEELN N#Cc1cccc2c1C(F)C(=O)S2 306821570 573930663 /nfs/dbraw/zinc/93/06/63/573930663.db2.gz OYUKDTRPTAFZRJ-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN C[C@@H](C#N)c1cccc(S)c1 687806208 571862598 /nfs/dbraw/zinc/86/25/98/571862598.db2.gz UCVYGSZNNDINGU-ZETCQYMHSA-N 0 2 163.245 2.602 10 30 AFEELN C[C@H](C#N)c1cccc(S)c1 687806207 571864043 /nfs/dbraw/zinc/86/40/43/571864043.db2.gz UCVYGSZNNDINGU-SSDOTTSWSA-N 0 2 163.245 2.602 10 30 AFEELN C[C@@H](C#N)c1ccccc1S 687757376 571953673 /nfs/dbraw/zinc/95/36/73/571953673.db2.gz FUTNCKDYZNNAIQ-ZETCQYMHSA-N 0 2 163.245 2.602 10 30 AFEELN C[C@H](C#N)c1ccccc1S 687757375 571954646 /nfs/dbraw/zinc/95/46/46/571954646.db2.gz FUTNCKDYZNNAIQ-SSDOTTSWSA-N 0 2 163.245 2.602 10 30 AFEELN CC[C@@H](C#N)c1ccccc1S 687757991 571955766 /nfs/dbraw/zinc/95/57/66/571955766.db2.gz HROQUVJUJUBZFQ-QMMMGPOBSA-N 0 2 177.272 2.992 10 30 AFEELN C[C@H](C#N)c1ccc(S)cc1 687757994 571955796 /nfs/dbraw/zinc/95/57/96/571955796.db2.gz HXBYDPNXVGTVQG-SSDOTTSWSA-N 0 2 163.245 2.602 10 30 AFEELN C[C@@H](C#N)c1ccc(S)cc1 687757995 571955812 /nfs/dbraw/zinc/95/58/12/571955812.db2.gz HXBYDPNXVGTVQG-ZETCQYMHSA-N 0 2 163.245 2.602 10 30 AFEELN CC[C@H](C#N)c1ccccc1S 687757990 571955834 /nfs/dbraw/zinc/95/58/34/571955834.db2.gz HROQUVJUJUBZFQ-MRVPVSSYSA-N 0 2 177.272 2.992 10 30 AFEELN CC[C@@H](C#N)c1ccc(S)cc1O 687757911 571956134 /nfs/dbraw/zinc/95/61/34/571956134.db2.gz AHSWUQBSOYIHFS-ZETCQYMHSA-N 0 2 193.271 2.698 10 30 AFEELN CC[C@H](C#N)c1ccc(S)cc1 687757974 571956402 /nfs/dbraw/zinc/95/64/02/571956402.db2.gz GQCAAQZGOBQWCL-MRVPVSSYSA-N 0 2 177.272 2.992 10 30 AFEELN CC[C@@H](C#N)c1ccc(S)cc1 687757975 571956428 /nfs/dbraw/zinc/95/64/28/571956428.db2.gz GQCAAQZGOBQWCL-QMMMGPOBSA-N 0 2 177.272 2.992 10 30 AFEELN CC[C@@H](C#N)c1cccc(S)c1O 687757951 571956443 /nfs/dbraw/zinc/95/64/43/571956443.db2.gz DVJLWFHXEYLQOK-ZETCQYMHSA-N 0 2 193.271 2.698 10 30 AFEELN CC[C@H](C#N)c1ccc(S)cc1O 687757910 571957297 /nfs/dbraw/zinc/95/72/97/571957297.db2.gz AHSWUQBSOYIHFS-SSDOTTSWSA-N 0 2 193.271 2.698 10 30 AFEELN CC[C@H](C#N)c1cccc(S)c1O 687757950 571957383 /nfs/dbraw/zinc/95/73/83/571957383.db2.gz DVJLWFHXEYLQOK-SSDOTTSWSA-N 0 2 193.271 2.698 10 30 AFEELN CC[C@@H](C#N)c1cccc(S)c1 687758021 571957497 /nfs/dbraw/zinc/95/74/97/571957497.db2.gz LOROGUMSEWVKIB-QMMMGPOBSA-N 0 2 177.272 2.992 10 30 AFEELN CC[C@H](C#N)c1cccc(S)c1 687758020 571957828 /nfs/dbraw/zinc/95/78/28/571957828.db2.gz LOROGUMSEWVKIB-MRVPVSSYSA-N 0 2 177.272 2.992 10 30 AFEELN CC(C)(C#N)c1cccc(S)c1 34449364 572081425 /nfs/dbraw/zinc/08/14/25/572081425.db2.gz QXUJVJRQBNAGHV-UHFFFAOYSA-N 0 2 177.272 2.776 10 30 AFEELN CC[C@H](F)C(F)(F)C(F)(F)S 35572104 572178122 /nfs/dbraw/zinc/17/81/22/572178122.db2.gz PGXRMXFWANSLOV-VKHMYHEASA-N 0 2 194.168 2.892 10 30 AFEELN CC[C@@H](F)C(F)(F)C(F)(F)S 35572106 572179199 /nfs/dbraw/zinc/17/91/99/572179199.db2.gz PGXRMXFWANSLOV-GSVOUGTGSA-N 0 2 194.168 2.892 10 30 AFEELN C=CCOCc1cccc(S)c1 238666627 572357398 /nfs/dbraw/zinc/35/73/98/572357398.db2.gz IPLSVISRWPPNDR-UHFFFAOYSA-N 0 2 180.272 2.678 10 30 AFEELN C=CCOCc1ccccc1S 238667362 572357558 /nfs/dbraw/zinc/35/75/58/572357558.db2.gz SFTNPKLVXPHIDR-UHFFFAOYSA-N 0 2 180.272 2.678 10 30 AFEELN C=CC[C@@H](O)c1cccc(S)c1 306270551 572575173 /nfs/dbraw/zinc/57/51/73/572575173.db2.gz ULSGOPHRAPRTQD-SNVBAGLBSA-N 0 2 180.272 2.585 10 30 AFEELN C=CC[C@H](O)c1cccc(S)c1 306539131 572688500 /nfs/dbraw/zinc/68/85/00/572688500.db2.gz ULSGOPHRAPRTQD-JTQLQIEISA-N 0 2 180.272 2.585 10 30 AFEELN CCCC/C=[NH+]/[C@H](CC(C)C)C(=O)[O-] 238194887 572978585 /nfs/dbraw/zinc/97/85/85/572978585.db2.gz ZKXWMIORQLHLJI-CEXMDJMXSA-N 0 2 199.294 2.747 10 30 AFEELN CCCC/C=[NH+]/[C@@H](CC(C)C)C(=O)[O-] 238194852 572979189 /nfs/dbraw/zinc/97/91/89/572979189.db2.gz ZKXWMIORQLHLJI-QVIVLVACSA-N 0 2 199.294 2.747 10 30 AFEELN C=C[C@H](C)c1cccc([N+](=O)[O-])c1O 113810233 573029397 /nfs/dbraw/zinc/02/93/97/573029397.db2.gz HLYVXHPHLRDLSM-ZETCQYMHSA-N 0 2 193.202 2.590 10 30 AFEELN CC[C@@H](C#N)c1ccc(N)c(S)c1 259318489 573040808 /nfs/dbraw/zinc/04/08/08/573040808.db2.gz DGMIHAPZHAECIK-ZETCQYMHSA-N 0 2 192.287 2.575 10 30 AFEELN CC[C@H](C#N)c1ccc(N)c(S)c1 259318484 573047952 /nfs/dbraw/zinc/04/79/52/573047952.db2.gz DGMIHAPZHAECIK-SSDOTTSWSA-N 0 2 192.287 2.575 10 30 AFEELN O=CC1=C(O)c2ccccc2CS1 114103262 573058693 /nfs/dbraw/zinc/05/86/93/573058693.db2.gz WZSDQBSBQYPBBO-UITAMQMPSA-N 0 2 192.239 2.516 10 30 AFEELN N#Cc1cc(F)c2ccsc2c1O 307025636 573118830 /nfs/dbraw/zinc/11/88/30/573118830.db2.gz HPGVIYKZEFMLEB-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN N#Cc1cc2c(O)cc(F)cc2s1 306857685 573140780 /nfs/dbraw/zinc/14/07/80/573140780.db2.gz BHBCSPDISLVPOC-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN CCCC/C=[NH+]\[C@@H](CC(C)C)C(=O)[O-] 308281459 573141838 /nfs/dbraw/zinc/14/18/38/573141838.db2.gz ZKXWMIORQLHLJI-BZPKPHBRSA-N 0 2 199.294 2.747 10 30 AFEELN N#Cc1c(O)c(F)cc2ccsc12 306875894 573256667 /nfs/dbraw/zinc/25/66/67/573256667.db2.gz BMDYLPJYTDOGIO-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN N#Cc1cc(F)c(O)c2ccsc12 306893529 573295034 /nfs/dbraw/zinc/29/50/34/573295034.db2.gz JRAZHYKXLDSKSF-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN N#Cc1csc2cc(F)cc(O)c12 307032320 573295345 /nfs/dbraw/zinc/29/53/45/573295345.db2.gz RHTWLVGSABTMAW-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN N#Cc1c(O)cc2sccc2c1F 306905572 573297552 /nfs/dbraw/zinc/29/75/52/573297552.db2.gz LFYMRAOYCVYDHZ-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN N#Cc1cc(F)cc2scc(O)c12 306603271 573317233 /nfs/dbraw/zinc/31/72/33/573317233.db2.gz DIBPWQQZVMCMTE-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN N#Cc1cccc2c1SC(F)C2=O 306610444 573320726 /nfs/dbraw/zinc/32/07/26/573320726.db2.gz LCJRWXHIUXCGCZ-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN N#Cc1ccc(O)c2scc(F)c12 306611560 573346445 /nfs/dbraw/zinc/34/64/45/573346445.db2.gz LWSWHEAUYNQICI-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN N#Cc1cc2c(O)c(F)ccc2s1 306625461 573375974 /nfs/dbraw/zinc/37/59/74/573375974.db2.gz YFLYMBIBNKZBNK-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN C=CCOCc1ccc(S)cc1 238665468 573456160 /nfs/dbraw/zinc/45/61/60/573456160.db2.gz PTMDQKBYBBPRSH-UHFFFAOYSA-N 0 2 180.272 2.678 10 30 AFEELN N#Cc1cc2scc(O)c2cc1F 306632511 573471630 /nfs/dbraw/zinc/47/16/30/573471630.db2.gz BYYDJRZHZRKUIF-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN Cc1cc(O)c(Cl)c(C)c1C#N 258052512 573528972 /nfs/dbraw/zinc/52/89/72/573528972.db2.gz RRDQXIAAQGSLFO-UHFFFAOYSA-N 0 2 181.622 2.534 10 30 AFEELN O/N=C(\Cl)c1cc(Cl)cs1 236387185 573597674 /nfs/dbraw/zinc/59/76/74/573597674.db2.gz YUCUJYAPYPHVNO-YVMONPNESA-N 0 2 196.058 2.776 10 30 AFEELN O/N=C(/Cl)c1cc2ccccc2o1 236386987 573599066 /nfs/dbraw/zinc/59/90/66/573599066.db2.gz KBBPACFMEKKZHI-PKNBQFBNSA-N 0 2 195.605 2.807 10 30 AFEELN N#Cc1ccc2c(O)csc2c1F 307118542 573650853 /nfs/dbraw/zinc/65/08/53/573650853.db2.gz XCTBVGBGCBWHIO-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN N#Cc1c(O)c(F)cc2sccc12 306921068 573818878 /nfs/dbraw/zinc/81/88/78/573818878.db2.gz OZVNIDPVEBJHLC-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN CC1=C(O)S[C@@](C)(C(C)C)C1=O 101036835 573836899 /nfs/dbraw/zinc/83/68/99/573836899.db2.gz KYJSBIWSKYNDJP-VIFPVBQESA-N 0 2 186.276 2.507 10 30 AFEELN CC1(C)C(C=O)=C(O)c2ccccc21 238191626 573906031 /nfs/dbraw/zinc/90/60/31/573906031.db2.gz XPHONZCAGPHVDJ-JXMROGBWSA-N 0 2 188.226 2.602 10 30 AFEELN N#Cc1c(O)cc(F)c2sccc12 306815041 573929402 /nfs/dbraw/zinc/92/94/02/573929402.db2.gz BHBGTURGQKSCJF-UHFFFAOYSA-N 0 2 193.202 2.618 10 30 AFEELN Cc1cc(O)c2sccc2c1C#N 306954586 574035891 /nfs/dbraw/zinc/03/58/91/574035891.db2.gz OLEYAQXETPQEPL-UHFFFAOYSA-N 0 2 189.239 2.787 10 30 AFEELN Cc1cc2c(C#N)ccc(O)c2s1 306953287 574036104 /nfs/dbraw/zinc/03/61/04/574036104.db2.gz MJWUGWHRPRBHAC-UHFFFAOYSA-N 0 2 189.239 2.787 10 30 AFEELN Cc1sc2cccc(C#N)c2c1O 306970615 574037247 /nfs/dbraw/zinc/03/72/47/574037247.db2.gz QYNWIYJVOFUZKT-UHFFFAOYSA-N 0 2 189.239 2.787 10 30 AFEELN