smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name c1ccc2c3c[nH]sc-3nc2c1 100216225 571786408 /nfs/dbraw/zinc/78/64/08/571786408.db2.gz YPQKRKAUPLJHDT-UHFFFAOYSA-N 0 1 174.228 2.729 40 0 AFABMN O=Cc1c(Cl)ccc(O)c1Cl 38866097 343191519 /nfs/dbraw/zinc/19/15/19/343191519.db2.gz JDTZZOXWEJEADB-UHFFFAOYSA-N 0 1 191.013 2.512 40 0 AFABMN Cc1n[nH]c2c1[C@H]1CC[C@]2(C)C1(C)C 40174047 343215271 /nfs/dbraw/zinc/21/52/71/343215271.db2.gz VZQDXPNNIQZTFL-PELKAZGASA-N 0 1 190.290 2.893 40 0 AFABMN Cc1[nH]nc2cc(Cl)ccc12 89196031 343672371 /nfs/dbraw/zinc/67/23/71/343672371.db2.gz SKHRXDQNSOYCCY-UHFFFAOYSA-N 0 1 166.611 2.525 40 0 AFABMN C1=C/CC[C@H]2N[C@H]2C/C=C/CCC/1 5049194 166073799 /nfs/dbraw/zinc/07/37/99/166073799.db2.gz UIYNAADRNXBQOX-HNKATSJCSA-N 0 1 177.291 2.793 40 0 AFABMN C1=C\CC[C@H]2N[C@H]2C/C=C/CCC/1 8637948 166079276 /nfs/dbraw/zinc/07/92/76/166079276.db2.gz UIYNAADRNXBQOX-VANDSDGXSA-N 0 1 177.291 2.793 40 0 AFABMN C1=C\CC[C@H]2N[C@H]2C/C=C\CCC/1 38181718 166079667 /nfs/dbraw/zinc/07/96/67/166079667.db2.gz UIYNAADRNXBQOX-YABASSKXSA-N 0 1 177.291 2.793 40 0 AFABMN C1=C\C[C@@H]2N[C@@H]2CC/C=C/CCC/1 104105974 166080306 /nfs/dbraw/zinc/08/03/06/166080306.db2.gz UIYNAADRNXBQOX-FYGSSRTKSA-N 0 1 177.291 2.793 40 0 AFABMN CC(C)(C)c1ccc(N)c(S)c1 73638403 166382978 /nfs/dbraw/zinc/38/29/78/166382978.db2.gz DARZUOFBVWETDT-UHFFFAOYSA-N 0 1 181.304 2.855 40 0 AFABMN CC(C)(C)c1cccc(S)c1N 82728865 166386505 /nfs/dbraw/zinc/38/65/05/166386505.db2.gz ABHURCURWRXQTN-UHFFFAOYSA-N 0 1 181.304 2.855 40 0 AFABMN CC(C)(C)c1ccc2nc[nH]c2c1 59849044 166387662 /nfs/dbraw/zinc/38/76/62/166387662.db2.gz DWAWUJTUMDEWBR-UHFFFAOYSA-N 0 1 174.247 2.860 40 0 AFABMN CC(C)c1cc(Cl)c(O)c(C=O)c1 4299102 166627092 /nfs/dbraw/zinc/62/70/92/166627092.db2.gz RROTUKFHYOMQKE-UHFFFAOYSA-N 0 1 198.649 2.982 40 0 AFABMN CCCc1ccc(S)cc1 20431091 167104050 /nfs/dbraw/zinc/10/40/50/167104050.db2.gz TVLGECZCQTWNOL-UHFFFAOYSA-N 0 1 152.262 2.928 40 0 AFABMN CCCc1nc2cccc(C)c2[nH]1 70285681 167112876 /nfs/dbraw/zinc/11/28/76/167112876.db2.gz KKECAJNLCGRKJL-UHFFFAOYSA-N 0 1 174.247 2.824 40 0 AFABMN CCCc1nc2ccc(C)cc2[nH]1 513934 167113181 /nfs/dbraw/zinc/11/31/81/167113181.db2.gz RCVFZYIDHRLOHX-UHFFFAOYSA-N 0 1 174.247 2.824 40 0 AFABMN CCN(CC)c1cc(C)c(N)cc1C 5544043 167172611 /nfs/dbraw/zinc/17/26/11/167172611.db2.gz VSXMMRWKKMCSEP-UHFFFAOYSA-N 0 1 192.306 2.732 40 0 AFABMN CCN(CC)c1cc(C)c(N)c(C)c1 34355394 167173314 /nfs/dbraw/zinc/17/33/14/167173314.db2.gz YTEPJDDAQWIJEP-UHFFFAOYSA-N 0 1 192.306 2.732 40 0 AFABMN CC[NH+](CC)c1ccc([S-])cc1 31829374 167175722 /nfs/dbraw/zinc/17/57/22/167175722.db2.gz WUBPBSLVSRGNFH-UHFFFAOYSA-N 0 1 181.304 2.822 40 0 AFABMN CC[C@H]1Cc2[nH]ccc2C(C(C)C)=N1 223708549 167698602 /nfs/dbraw/zinc/69/86/02/167698602.db2.gz XNXHTEUOPJMJJL-VIFPVBQESA-N 0 1 190.290 2.795 40 0 AFABMN CNc1nc(C)c(C)c2ccccc12 225747982 168071249 /nfs/dbraw/zinc/07/12/49/168071249.db2.gz QICCGZFZIRAWJG-UHFFFAOYSA-N 0 1 186.258 2.893 40 0 AFABMN CSC(=N)c1c(C)cccc1C 197425217 168296254 /nfs/dbraw/zinc/29/62/54/168296254.db2.gz XFXNKIKKUOTLKJ-UHFFFAOYSA-N 0 1 179.288 2.992 40 0 AFABMN CSc1cc2nc[nH]c2cc1Cl 45238606 168309318 /nfs/dbraw/zinc/30/93/18/168309318.db2.gz YRUKBEZDODUAEN-UHFFFAOYSA-N 0 1 198.678 2.938 40 0 AFABMN CSc1nc2ccc(Cl)cc2[nH]1 9205005 168313804 /nfs/dbraw/zinc/31/38/04/168313804.db2.gz ZYJPSJQXODTXBZ-UHFFFAOYSA-N 0 1 198.678 2.938 40 0 AFABMN Cc1cc(C)c(S)cc1C 72232181 168740180 /nfs/dbraw/zinc/74/01/80/168740180.db2.gz JSYBJWAZPHAASJ-UHFFFAOYSA-N 0 1 152.262 2.901 40 0 AFABMN ClC1=Nc2ccccc2CC1 100056973 169017038 /nfs/dbraw/zinc/01/70/38/169017038.db2.gz LLKLHEFLPDOFEY-UHFFFAOYSA-N 0 1 165.623 2.735 40 0 AFABMN N=C1CCCN1c1ccc(F)cc1F 101755308 169144215 /nfs/dbraw/zinc/14/42/15/169144215.db2.gz QBQZTOLLJWKOCQ-UHFFFAOYSA-N 0 1 196.200 2.542 40 0 AFABMN NCc1ccc(-c2cccc(F)c2)o1 36929566 169221787 /nfs/dbraw/zinc/22/17/87/169221787.db2.gz QGPVPLIWNVDACD-UHFFFAOYSA-N 0 1 191.205 2.544 40 0 AFABMN C[N@H+]1CCC=C1c1c[nH]c2ccccc12 3468889 171009479 /nfs/dbraw/zinc/00/94/79/171009479.db2.gz JJQQCJILGZKAJJ-UHFFFAOYSA-N 0 1 198.269 2.844 40 0 AFABMN C[N@@H+]1CC=C(c2ccc(F)cc2)CC1 5966266 171019034 /nfs/dbraw/zinc/01/90/34/171019034.db2.gz FYGWJEDFEJZMIC-UHFFFAOYSA-N 0 1 191.249 2.545 40 0 in-vitro AFABMN CCCCCC(=N)OCC 34616493 171056728 /nfs/dbraw/zinc/05/67/28/171056728.db2.gz WMALHEJLISXGDX-UHFFFAOYSA-N 0 1 143.230 2.580 40 0 AFABMN CCCCc1ccc(N)c(S)c1 73638426 171066366 /nfs/dbraw/zinc/06/63/66/171066366.db2.gz VCGFZRWMYRWLCM-UHFFFAOYSA-N 0 1 181.304 2.900 40 0 AFABMN O=c1cc(-c2ccccc2Cl)[nH]o1 71976537 171108783 /nfs/dbraw/zinc/10/87/83/171108783.db2.gz JUEOQZSISXUGNM-UHFFFAOYSA-N 0 1 195.605 2.701 40 0 AFABMN Fc1ccc(C2=NCCCC2)cc1 72221841 171110497 /nfs/dbraw/zinc/11/04/97/171110497.db2.gz BSJWFZCNURBHIM-UHFFFAOYSA-N 0 1 177.222 2.799 40 0 AFABMN Oc1cccc(Nc2ccncc2)c1 82714714 171222422 /nfs/dbraw/zinc/22/24/22/171222422.db2.gz SJHSQRGOTAKCBI-UHFFFAOYSA-N 0 1 186.214 2.531 40 0 AFABMN Clc1cc(Cl)n2cncc2c1 238543965 344812131 /nfs/dbraw/zinc/81/21/31/344812131.db2.gz OZDDFRGSCYOTKX-UHFFFAOYSA-N 0 1 187.029 2.641 40 0 AFABMN Cc1cccc(NC[C@H]2CC[C@@H]2C)n1 256052841 344939270 /nfs/dbraw/zinc/93/92/70/344939270.db2.gz OWLGTTCISYDJQH-GXSJLCMTSA-N 0 1 190.290 2.848 40 0 AFABMN Cc1ccnc(NC[C@@H]2CC[C@@H]2C)c1 256054088 344939788 /nfs/dbraw/zinc/93/97/88/344939788.db2.gz UWXODMYUDIRJHL-QWRGUYRKSA-N 0 1 190.290 2.848 40 0 AFABMN C1=C[N@H+]2CC[C@@H]1[C@@H](c1ccccc1)C2 1459288 342945718 /nfs/dbraw/zinc/94/57/18/342945718.db2.gz XXXSCUCFBYKATL-CHWSQXEVSA-N 0 1 185.270 2.619 40 0 AFABMN CC=C=CC[N@@H+](C)Cc1ccccc1 1568905 342947892 /nfs/dbraw/zinc/94/78/92/342947892.db2.gz XVHFYIVMBDAHOJ-UHFFFAOYSA-N 0 1 187.286 2.850 40 0 AFABMN CCC(C)(C)C(O)=CC(=O)C(C)(C)C 2584043 342979023 /nfs/dbraw/zinc/97/90/23/342979023.db2.gz UZICKDIYFALSHI-UHFFFAOYSA-N 0 1 198.306 2.997 40 0 in-vitro AFABMN CCCC[C@@H](CC)C(O)=CC(C)=O 4352995 342990914 /nfs/dbraw/zinc/99/09/14/342990914.db2.gz LOZUOAXDIFHKSF-SNVBAGLBSA-N 0 1 184.279 2.751 40 0 AFABMN Cc1nc(C)c(-c2ccccc2)[nH]1 5401506 343002203 /nfs/dbraw/zinc/00/22/03/343002203.db2.gz LHKCCUVBNACJKH-UHFFFAOYSA-N 0 1 172.231 2.694 40 0 AFABMN CCCC[C@H](CC)C(O)=CC(C)=O 5423969 343002755 /nfs/dbraw/zinc/00/27/55/343002755.db2.gz LOZUOAXDIFHKSF-JTQLQIEISA-N 0 1 184.279 2.751 40 0 AFABMN CN1CCC[C@@H]1c1cccnc1Cl 13798264 343037302 /nfs/dbraw/zinc/03/73/02/343037302.db2.gz OEGZWGGGKAPRAN-SECBINFHSA-N 0 1 196.681 2.502 40 0 AFABMN Cc1cc2[nH]ncc2cc1Cl 14985791 343041033 /nfs/dbraw/zinc/04/10/33/343041033.db2.gz AZRKNIXNPZGYOM-UHFFFAOYSA-N 0 1 166.611 2.525 40 0 in-vitro AFABMN Cc1n[nH]c2c1[C@@H]1CC[C@@]2(C)C1(C)C 40174045 343215444 /nfs/dbraw/zinc/21/54/44/343215444.db2.gz VZQDXPNNIQZTFL-QPUJVOFHSA-N 0 1 190.290 2.893 40 0 AFABMN Cc1ccc2nc(C(F)F)[nH]c2c1 41043044 343225993 /nfs/dbraw/zinc/22/59/93/343225993.db2.gz FZVFPXGXFTURKL-UHFFFAOYSA-N 0 1 182.173 2.809 40 0 AFABMN Cc1cc(N)c2cc(F)cc(C)c2n1 50869396 343286329 /nfs/dbraw/zinc/28/63/29/343286329.db2.gz ZFUWXNSRXSDEJE-UHFFFAOYSA-N 0 1 190.221 2.573 40 0 AFABMN Cc1nc2cc(N)ccc2n1C(C)C 52852250 343311088 /nfs/dbraw/zinc/31/10/88/343311088.db2.gz JKXMTCVKOCPKAH-UHFFFAOYSA-N 0 1 189.262 2.508 40 0 AFABMN COc1cc(Cl)cc(O)c1Cl 59557340 343345835 /nfs/dbraw/zinc/34/58/35/343345835.db2.gz KDKMSHFGQLWAQW-UHFFFAOYSA-N 0 1 193.029 2.708 40 0 AFABMN Oc1ccc(Cl)c(F)c1Cl 138933008 343991582 /nfs/dbraw/zinc/99/15/82/343991582.db2.gz XJVONDCVBSAKPU-UHFFFAOYSA-N 0 1 180.993 2.838 40 0 AFABMN CC(C)(C)[C@@H](N)c1ccc(Cl)o1 145695665 344035101 /nfs/dbraw/zinc/03/51/01/344035101.db2.gz QACMLJJMVUNNNL-QMMMGPOBSA-N 0 1 187.670 2.979 40 0 AFABMN CCc1cc(N)ccc1N(CC)CC 145924556 344037183 /nfs/dbraw/zinc/03/71/83/344037183.db2.gz DCJAUXSASYEXDS-UHFFFAOYSA-N 0 1 192.306 2.677 40 0 AFABMN Cc1ccc2n[nH]c(C)c2c1Cl 146373692 344041019 /nfs/dbraw/zinc/04/10/19/344041019.db2.gz QQJGEKZJZBUPFF-UHFFFAOYSA-N 0 1 180.638 2.833 40 0 AFABMN CC(C)c1ccc2cnc(N)cc2c1 199564827 344361256 /nfs/dbraw/zinc/36/12/56/344361256.db2.gz YETCQOZDSGEYLX-UHFFFAOYSA-N 0 1 186.258 2.940 40 0 AFABMN CCCC1=N[C@H](CC)Cc2[nH]ccc21 223708403 344461666 /nfs/dbraw/zinc/46/16/66/344461666.db2.gz NHCQZVMRLVDIDB-SECBINFHSA-N 0 1 190.290 2.939 40 0 AFABMN CCC1=N[C@H](CC)Cc2[nH]ccc21 223708259 344461690 /nfs/dbraw/zinc/46/16/90/344461690.db2.gz SDNMNIVQXFGKBQ-MRVPVSSYSA-N 0 1 176.263 2.549 40 0 AFABMN CCCC1=N[C@@H](CC)Cc2[nH]ccc21 223708341 344461762 /nfs/dbraw/zinc/46/17/62/344461762.db2.gz NHCQZVMRLVDIDB-VIFPVBQESA-N 0 1 190.290 2.939 40 0 AFABMN CC[C@@H]1Cc2[nH]ccc2C(C(C)C)=N1 223708488 344461778 /nfs/dbraw/zinc/46/17/78/344461778.db2.gz XNXHTEUOPJMJJL-SECBINFHSA-N 0 1 190.290 2.795 40 0 AFABMN CCC1=N[C@@H](CC)Cc2[nH]ccc21 223708207 344461796 /nfs/dbraw/zinc/46/17/96/344461796.db2.gz SDNMNIVQXFGKBQ-QMMMGPOBSA-N 0 1 176.263 2.549 40 0 AFABMN CN1CCC[C@H]1c1ccnc(Cl)c1 238292367 344799479 /nfs/dbraw/zinc/79/94/79/344799479.db2.gz VDTPHLHZTNRONB-VIFPVBQESA-N 0 1 196.681 2.502 40 0 AFABMN CC(C)c1cc(C2CCC2)[nH]n1 252500152 344900258 /nfs/dbraw/zinc/90/02/58/344900258.db2.gz SNWNKISRULIDHL-UHFFFAOYSA-N 0 1 164.252 2.801 40 0 AFABMN Cc1cccc(NC[C@@H]2CC[C@H]2C)n1 256052842 344938922 /nfs/dbraw/zinc/93/89/22/344938922.db2.gz OWLGTTCISYDJQH-KOLCDFICSA-N 0 1 190.290 2.848 40 0 AFABMN Cc1cccc(NC[C@@H]2CC[C@@H]2C)n1 256052844 344938930 /nfs/dbraw/zinc/93/89/30/344938930.db2.gz OWLGTTCISYDJQH-ONGXEEELSA-N 0 1 190.290 2.848 40 0 AFABMN Cc1cccc(NC[C@H]2CC[C@H]2C)n1 256052843 344939229 /nfs/dbraw/zinc/93/92/29/344939229.db2.gz OWLGTTCISYDJQH-MWLCHTKSSA-N 0 1 190.290 2.848 40 0 AFABMN Cc1ccnc(NC[C@H]2CC[C@@H]2C)c1 256054089 344939535 /nfs/dbraw/zinc/93/95/35/344939535.db2.gz UWXODMYUDIRJHL-WDEREUQCSA-N 0 1 190.290 2.848 40 0 AFABMN Cc1ccnc(NC[C@H]2CC[C@H]2C)c1 256054086 344939553 /nfs/dbraw/zinc/93/95/53/344939553.db2.gz UWXODMYUDIRJHL-GHMZBOCLSA-N 0 1 190.290 2.848 40 0 AFABMN Cc1ccnc(NC[C@@H]2CC[C@H]2C)c1 256054087 344939577 /nfs/dbraw/zinc/93/95/77/344939577.db2.gz UWXODMYUDIRJHL-MNOVXSKESA-N 0 1 190.290 2.848 40 0 AFABMN CCSC[N@H+]1CCCC[C@@H]1C 1569377 351287668 /nfs/dbraw/zinc/28/76/68/351287668.db2.gz FOLYMGUTOVTXIG-VIFPVBQESA-N 0 1 173.325 2.571 40 0 AFABMN Cc1cccc(S)c1C 21303080 351407965 /nfs/dbraw/zinc/40/79/65/351407965.db2.gz NDKJATAIMQKTPM-UHFFFAOYSA-N 0 1 138.235 2.592 40 0 AFABMN c1ccc(-c2ccc3[nH]nnc3c2)cc1 32206881 351427933 /nfs/dbraw/zinc/42/79/33/351427933.db2.gz WXSBVEKBZGNSDY-UHFFFAOYSA-N 0 1 195.225 2.625 40 0 AFABMN c1ccc(-c2ccc3nn[nH]c3c2)cc1 32206881 351427936 /nfs/dbraw/zinc/42/79/36/351427936.db2.gz WXSBVEKBZGNSDY-UHFFFAOYSA-N 0 1 195.225 2.625 40 0 AFABMN Oc1cc2occc2cc1Cl 72219757 351617150 /nfs/dbraw/zinc/61/71/50/351617150.db2.gz PKLGJESGGTWQQW-UHFFFAOYSA-N 0 1 168.579 2.792 40 0 AFABMN c1cc2c3c(cc4nc[nH]c4c3c1)CC2 85391588 351654057 /nfs/dbraw/zinc/65/40/57/351654057.db2.gz DIUUQIFMLLDBSZ-UHFFFAOYSA-N 0 1 194.237 2.815 40 0 AFABMN CC[C@H]1Cc2[nH]ccc2[C@H](CC)[N@H+]1C 260825865 351886626 /nfs/dbraw/zinc/88/66/26/351886626.db2.gz JOIWYWVSIKQXJA-CABZTGNLSA-N 0 1 192.306 2.732 40 0 AFABMN CC[C@H]1c2cc[nH]c2C[C@H](C)[N@@H+]1CC 260825893 351886719 /nfs/dbraw/zinc/88/67/19/351886719.db2.gz MWRUNZOOURDZSW-CABZTGNLSA-N 0 1 192.306 2.732 40 0 AFABMN CC(C)[N@@H+]1[C@@H](C)c2cc[nH]c2C[C@H]1C 260825774 351886737 /nfs/dbraw/zinc/88/67/37/351886737.db2.gz BUAZYQJMPACLRH-ZJUUUORDSA-N 0 1 192.306 2.731 40 0 AFABMN CC(C)[N@H+]1[C@H](C)Cc2[nH]ccc2[C@H]1C 260825767 351886757 /nfs/dbraw/zinc/88/67/57/351886757.db2.gz BUAZYQJMPACLRH-NXEZZACHSA-N 0 1 192.306 2.731 40 0 AFABMN CCC[N@H+]1[C@@H](C)Cc2[nH]ccc2[C@H]1C 260825733 351886787 /nfs/dbraw/zinc/88/67/87/351886787.db2.gz APZWDDCYNSTPGO-VHSXEESVSA-N 0 1 192.306 2.732 40 0 AFABMN CCC[N@H+]1Cc2cc[nH]c2C[C@H]1CC 260825809 351886805 /nfs/dbraw/zinc/88/68/05/351886805.db2.gz FIPNTUBLFWSNDY-LLVKDONJSA-N 0 1 192.306 2.561 40 0 AFABMN CC[N@H+]1CCc2[nH]ccc2[C@H]1C(C)C 260825903 351886814 /nfs/dbraw/zinc/88/68/14/351886814.db2.gz QCGGDCVQQJPXCE-GFCCVEGCSA-N 0 1 192.306 2.590 40 0 AFABMN CCC[N@H+]1CCc2[nH]ccc2[C@H]1CC 260825824 351886830 /nfs/dbraw/zinc/88/68/30/351886830.db2.gz FNUBFZCUNKBVRP-GFCCVEGCSA-N 0 1 192.306 2.734 40 0 AFABMN CC(C)[C@@H]1c2cc[nH]c2C[C@H](C)[N@@H+]1C 260825924 351886848 /nfs/dbraw/zinc/88/68/48/351886848.db2.gz UNUBIPQUHWMMCX-JOYOIKCWSA-N 0 1 192.306 2.588 40 0 AFABMN CCC[C@@H]1c2cc[nH]c2C[C@H](C)[N@@H+]1C 260825829 351886856 /nfs/dbraw/zinc/88/68/56/351886856.db2.gz FPZJRYOFJIOFTI-JOYOIKCWSA-N 0 1 192.306 2.732 40 0 AFABMN CC[C@H]1Cc2[nH]ccc2[C@H](C)[N@H+]1CC 260825898 351886868 /nfs/dbraw/zinc/88/68/68/351886868.db2.gz ONRKVGRMXWECIJ-UWVGGRQHSA-N 0 1 192.306 2.732 40 0 AFABMN CC[C@@H]1Cc2[nH]ccc2[C@H](C)[N@H+]1CC 260825899 351886907 /nfs/dbraw/zinc/88/69/07/351886907.db2.gz ONRKVGRMXWECIJ-VHSXEESVSA-N 0 1 192.306 2.732 40 0 AFABMN CCC[C@H]1c2cc[nH]c2C[C@H](C)[N@@H+]1C 260825826 351886932 /nfs/dbraw/zinc/88/69/32/351886932.db2.gz 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