smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(-n2c(C)ccc2C)n1 295132 342932868 /nfs/dbraw/zinc/93/28/68/342932868.db2.gz AGDSTCMJVNLCDW-UHFFFAOYSA-N 0 0 186.258 2.798 40 10 AFCBRN CN(C)/N=N/c1cccc(Cl)c1 17043248 343045895 /nfs/dbraw/zinc/04/58/95/343045895.db2.gz XJRXTTURVBVZRR-ZHACJKMWSA-N 0 0 183.642 2.900 40 10 AFCBRN CC(=S)/C=C/c1ccco1 83261589 166337362 /nfs/dbraw/zinc/33/73/62/166337362.db2.gz KLNIALPCHKBHPX-SNAWJCMRSA-N 0 0 152.218 2.683 40 10 AFCBRN CC1CC(COc2ccc(N)cc2)C1 85391624 166740669 /nfs/dbraw/zinc/74/06/69/166740669.db2.gz ZLZWOSQGRNSARY-UHFFFAOYSA-N 0 0 191.274 2.694 40 10 AFCBRN CCC(C)(C)c1ccc(O)c(O)c1 155547 166786729 /nfs/dbraw/zinc/78/67/29/166786729.db2.gz RJDYNYWVPWUKDG-UHFFFAOYSA-N 0 0 180.247 2.785 40 10 AFCBRN CCC[C@@H](C)Oc1ccc(N)cc1 8702442 167034685 /nfs/dbraw/zinc/03/46/85/167034685.db2.gz SBQKIULAIOOWCJ-SECBINFHSA-N 0 0 179.263 2.836 40 10 AFCBRN CCC[C@H](C)Oc1ccc(N)cc1 8702443 167072798 /nfs/dbraw/zinc/07/27/98/167072798.db2.gz SBQKIULAIOOWCJ-VIFPVBQESA-N 0 0 179.263 2.836 40 10 AFCBRN CN(C)/N=N/c1ccc(Cl)cc1 18043815 167820714 /nfs/dbraw/zinc/82/07/14/167820714.db2.gz JZGUQAMYFQKVSO-ZHACJKMWSA-N 0 0 183.642 2.900 40 10 AFCBRN CSc1ccccc1/N=N\N(C)C 104150966 168311803 /nfs/dbraw/zinc/31/18/03/168311803.db2.gz UFRJQQGTZDMAMJ-KHPPLWFESA-N 0 0 195.291 2.969 40 10 AFCBRN CSc1ccccc1/N=N/N(C)C 17994326 168312470 /nfs/dbraw/zinc/31/24/70/168312470.db2.gz UFRJQQGTZDMAMJ-ZHACJKMWSA-N 0 0 195.291 2.969 40 10 AFCBRN Cc1ccc(/N=N\N(C)C)cc1 18102010 168797886 /nfs/dbraw/zinc/79/78/86/168797886.db2.gz PSNZDNVJMNLFKA-KHPPLWFESA-N 0 0 163.224 2.555 40 10 AFCBRN Cc1ccccc1/N=N/N(C)C 18088631 168882575 /nfs/dbraw/zinc/88/25/75/168882575.db2.gz NHMGJBOPOUILBE-ZHACJKMWSA-N 0 0 163.224 2.555 40 10 AFCBRN Cc1ccccc1/N=N\N(C)C 104263141 168882775 /nfs/dbraw/zinc/88/27/75/168882775.db2.gz NHMGJBOPOUILBE-KHPPLWFESA-N 0 0 163.224 2.555 40 10 AFCBRN Fc1ccc(/N=N/N2CCCC2)cc1 1651060 169081214 /nfs/dbraw/zinc/08/12/14/169081214.db2.gz PMIAFDIFOGOSSA-OUKQBFOZSA-N 0 0 193.225 2.920 40 10 AFCBRN Fc1ccc(/N=N\N2CCCC2)cc1 104317260 169081948 /nfs/dbraw/zinc/08/19/48/169081948.db2.gz PMIAFDIFOGOSSA-SEYXRHQNSA-N 0 0 193.225 2.920 40 10 AFCBRN Nc1ccc(OCCC2CCC2)cc1 96511803 169292468 /nfs/dbraw/zinc/29/24/68/169292468.db2.gz OZVCBGVRRGGABX-UHFFFAOYSA-N 0 0 191.274 2.838 40 10 AFCBRN O=NNc1ccc2ccccc2n1 12952239 169315101 /nfs/dbraw/zinc/31/51/01/169315101.db2.gz UDLXXZHRCDDNIA-UHFFFAOYSA-N 0 0 173.175 2.708 40 10 AFCBRN S=Cc1cccc2c1CCCC2 5182084 169462699 /nfs/dbraw/zinc/46/26/99/169462699.db2.gz DUDAVNCJSGVYDZ-UHFFFAOYSA-N 0 0 176.284 2.913 40 10 AFCBRN [N-]=[N+]=NC1=CCCCCC(=O)C1 12417521 169469150 /nfs/dbraw/zinc/46/91/50/169469150.db2.gz OOAXVUZYWGGDDY-UHFFFAOYSA-N 0 0 165.196 2.714 40 10 AFCBRN c1ccc(/N=N\c2ccccn2)nc1 17302065 169474915 /nfs/dbraw/zinc/47/49/15/169474915.db2.gz VJTJVFFICHLTKX-YPKPFQOOSA-N 0 0 184.202 2.892 40 10 AFCBRN c1c[nH]c(/N=N/c2nccs2)c1 5567272 171017101 /nfs/dbraw/zinc/01/71/01/171017101.db2.gz FLCRRDDPPNONFG-ZHACJKMWSA-N 0 0 178.220 2.887 40 10 AFCBRN [N-]=[N+]=NC1=CCCCCC(=O)C1 104277884 219807153 /nfs/dbraw/zinc/80/71/53/219807153.db2.gz OOAXVUZYWGGDDY-DAXSKMNVSA-N 0 0 165.196 2.714 40 10 AFCBRN C[C@@H]1CC[C@H]1COc1ccc(N)cc1 252478974 325635241 /nfs/dbraw/zinc/63/52/41/325635241.db2.gz AYHZKRNFDYRLMY-ZJUUUORDSA-N 0 0 191.274 2.694 40 10 AFCBRN C[C@H]1CC[C@@H]1COc1ccc(N)cc1 252478973 325635301 /nfs/dbraw/zinc/63/53/01/325635301.db2.gz AYHZKRNFDYRLMY-VHSXEESVSA-N 0 0 191.274 2.694 40 10 AFCBRN Cc1ccc(Nc2ccc(N)cn2)cc1 336024 342934081 /nfs/dbraw/zinc/93/40/81/342934081.db2.gz AVWOQRZDRCPGMU-UHFFFAOYSA-N 0 0 199.257 2.716 40 10 AFCBRN Cc1cc(O)c(O)c(C(C)(C)C)c1 901869 342942153 /nfs/dbraw/zinc/94/21/53/342942153.db2.gz YKYXORJDSTUCTN-UHFFFAOYSA-N 0 0 180.247 2.704 40 10 in-vitro AFCBRN CC1(C)C(=S)C(C)(C)C1=S 1584819 342949368 /nfs/dbraw/zinc/94/93/68/342949368.db2.gz WHXVCQHNIQHNMM-UHFFFAOYSA-N 0 0 172.318 2.792 40 10 AFCBRN CCCCN(C)/N=N/c1cccnc1 1722411 342962535 /nfs/dbraw/zinc/96/25/35/342962535.db2.gz BDCFQKLKSGWWPN-OUKQBFOZSA-N 0 0 192.266 2.812 40 10 AFCBRN CC[C@H](C)COc1ccc(N)cc1 2599288 342979499 /nfs/dbraw/zinc/97/94/99/342979499.db2.gz DROCLXOXZQSXQJ-VIFPVBQESA-N 0 0 179.263 2.694 40 10 AFCBRN C[C@H]1CC[C@H](C)N1c1ccc(N)cc1 8701401 343020090 /nfs/dbraw/zinc/02/00/90/343020090.db2.gz GMYNCBGKCCBWLC-UWVGGRQHSA-N 0 0 190.290 2.646 40 10 AFCBRN Cc1cccc(/N=N/N(C)C)c1 16952919 343045239 /nfs/dbraw/zinc/04/52/39/343045239.db2.gz FQSKSHNJOFUZJJ-ZHACJKMWSA-N 0 0 163.224 2.555 40 10 AFCBRN CN(C)C(=S)/N=N/c1ccccc1 17044541 343045891 /nfs/dbraw/zinc/04/58/91/343045891.db2.gz FZLYAPXBMPEBGK-ZHACJKMWSA-N 0 0 193.275 2.617 40 10 AFCBRN CCN=NNc1ccc(C(C)=O)cc1 18069327 343047715 /nfs/dbraw/zinc/04/77/15/343047715.db2.gz AMINNPAACQHTJG-UHFFFAOYSA-N 0 0 191.234 2.688 40 10 AFCBRN CCN=NNc1ccc(C)cc1 18066268 343047778 /nfs/dbraw/zinc/04/77/78/343047778.db2.gz BPOZIJBDYFHEJR-UHFFFAOYSA-N 0 0 163.224 2.794 40 10 AFCBRN CN(C)/N=N/c1c(F)cccc1F 18175687 343048483 /nfs/dbraw/zinc/04/84/83/343048483.db2.gz UOUSJMUQDFPEHV-VAWYXSNFSA-N 0 0 185.177 2.525 40 10 AFCBRN COc1cc(C)c(C=S)c(C)c1 33717853 343106143 /nfs/dbraw/zinc/10/61/43/343106143.db2.gz VZWBWIXCCPRTRG-UHFFFAOYSA-N 0 0 180.272 2.660 40 10 AFCBRN Cc1cccnc1-n1c(C)ccc1C 35120192 343128341 /nfs/dbraw/zinc/12/83/41/343128341.db2.gz DRWAOSSXJRUQDP-UHFFFAOYSA-N 0 0 186.258 2.798 40 10 AFCBRN Cc1cccc(/N=N\N(C)C)c1 100257669 343714252 /nfs/dbraw/zinc/71/42/52/343714252.db2.gz FQSKSHNJOFUZJJ-KHPPLWFESA-N 0 0 163.224 2.555 40 10 AFCBRN CCCCN(C)/N=N\c1cccnc1 100315462 343715338 /nfs/dbraw/zinc/71/53/38/343715338.db2.gz BDCFQKLKSGWWPN-SEYXRHQNSA-N 0 0 192.266 2.812 40 10 AFCBRN CN(C)C1=CC(=S)CC(C)(C)C1 101513608 343724121 /nfs/dbraw/zinc/72/41/21/343724121.db2.gz CWLZLUFVXJOHDQ-UHFFFAOYSA-N 0 0 183.320 2.622 40 10 AFCBRN CN(C)/N=N\c1c(F)cccc1F 104187457 343729550 /nfs/dbraw/zinc/72/95/50/343729550.db2.gz UOUSJMUQDFPEHV-QXMHVHEDSA-N 0 0 185.177 2.525 40 10 AFCBRN CN(C)C(=S)/N=N\c1ccccc1 104183021 343729672 /nfs/dbraw/zinc/72/96/72/343729672.db2.gz FZLYAPXBMPEBGK-KHPPLWFESA-N 0 0 193.275 2.617 40 10 AFCBRN Cc1ccc(N=NN(C)C)cc1 254452127 344936011 /nfs/dbraw/zinc/93/60/11/344936011.db2.gz PSNZDNVJMNLFKA-UHFFFAOYSA-N 0 0 163.224 2.555 40 10 AFCBRN c1cc2c3c(c1)CCc1ccc(n1-3)CC2 3847081 351320830 /nfs/dbraw/zinc/32/08/30/351320830.db2.gz LLUDPNRVDAVLMZ-UHFFFAOYSA-N 0 0 195.265 2.675 40 10 AFCBRN C[C@@H]1CC[C@@H](C)N1c1ccc(N)cc1 8701402 351357550 /nfs/dbraw/zinc/35/75/50/351357550.db2.gz GMYNCBGKCCBWLC-NXEZZACHSA-N 0 0 190.290 2.646 40 10 AFCBRN [N-]=[N+]=NCC(=O)c1cccc(Cl)c1 107339304 351719131 /nfs/dbraw/zinc/71/91/31/351719131.db2.gz CQCTZLPAKILRDP-UHFFFAOYSA-N 0 0 195.609 2.833 40 10 AFCBRN C[C@@H]1CC[C@@H]1COc1ccc(N)cc1 252478971 351839097 /nfs/dbraw/zinc/83/90/97/351839097.db2.gz AYHZKRNFDYRLMY-NXEZZACHSA-N 0 0 191.274 2.694 40 10 AFCBRN C[C@H]1CC[C@H]1COc1ccc(N)cc1 252478972 351839124 /nfs/dbraw/zinc/83/91/24/351839124.db2.gz AYHZKRNFDYRLMY-UWVGGRQHSA-N 0 0 191.274 2.694 40 10 AFCBRN CCC1CCC(=S)CC1 228969047 519849968 /nfs/dbraw/zinc/84/99/68/519849968.db2.gz OVPBZIVRQSTYBN-UHFFFAOYSA-N 0 0 142.267 2.957 40 10 AFCBRN CCCC(=S)C(F)(F)F 228959794 519881145 /nfs/dbraw/zinc/88/11/45/519881145.db2.gz WZLRWCHJXZMVEM-UHFFFAOYSA-N 0 0 156.172 2.719 40 10 AFCBRN CC1CCC(=S)CC1 228968861 520910717 /nfs/dbraw/zinc/91/07/17/520910717.db2.gz QQRYMCRFDOTAMW-UHFFFAOYSA-N 0 0 128.240 2.566 40 10 AFCBRN COc1ccc(C(=S)C2CC2)cc1 228953905 523782744 /nfs/dbraw/zinc/78/27/44/523782744.db2.gz FKXVKRIAAIBGQT-UHFFFAOYSA-N 0 0 192.283 2.823 40 10 AFCBRN CCCC[N@H+](C)Cc1ccccc1O 62183880 630878351 /nfs/dbraw/zinc/87/83/51/630878351.db2.gz ORQJZTOQMRDJIT-UHFFFAOYSA-N 0 0 193.290 2.624 40 10 AFCBRN C[C@@H]1CC(C)(C)CC1=S 228963985 526219915 /nfs/dbraw/zinc/21/99/15/526219915.db2.gz OOPBUOCRBRYBJF-ZCFIWIBFSA-N 0 0 142.267 2.812 40 10 AFCBRN C[C@H]1CC(C)(C)CC1=S 228963996 526220797 /nfs/dbraw/zinc/22/07/97/526220797.db2.gz OOPBUOCRBRYBJF-LURJTMIESA-N 0 0 142.267 2.812 40 10 AFCBRN