smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1CSc2cc[nH]c21 104612245 573071970 /nfs/dbraw/zinc/07/19/70/573071970.db2.gz YIWNATDNVZSNIW-UHFFFAOYSA-N 0 2 139.179 1.935 10 10 ADCELN ONCc1c(O)c(F)cc(F)c1F 257989250 573272840 /nfs/dbraw/zinc/27/28/40/573272840.db2.gz FHXLJSDQVGLURR-UHFFFAOYSA-N 0 2 193.124 1.288 10 10 ADCELN O=Cc1c(F)cc(O)c(O)c1F 32220101 571971183 /nfs/dbraw/zinc/97/11/83/571971183.db2.gz KWHDZAGKJMRNBM-UHFFFAOYSA-N 0 2 174.102 1.189 10 10 ADCELN CSc1ccc(C[N+](=O)[O-])c(O)c1 238414261 573480666 /nfs/dbraw/zinc/48/06/66/573480666.db2.gz TVGWLDZMHHOMEL-UHFFFAOYSA-N 0 2 199.231 1.891 10 10 ADCELN CONCc1c(F)ccc(F)c1O 258065090 573575133 /nfs/dbraw/zinc/57/51/33/573575133.db2.gz LWEWJOAVEXEWKA-UHFFFAOYSA-N 0 2 189.161 1.321 10 10 ADCELN Cc1cc(O)c(C=O)s1 108281247 573719361 /nfs/dbraw/zinc/71/93/61/573719361.db2.gz DLYXHDRKBVQPQQ-UHFFFAOYSA-N 0 2 142.179 1.575 10 10 ADCELN Cc1csc(C=O)c1O 84227627 573798950 /nfs/dbraw/zinc/79/89/50/573798950.db2.gz QODOVGQVNPDNQJ-UHFFFAOYSA-N 0 2 142.179 1.575 10 10 ADCELN C[NH2+]C[C@@H](c1ccccc1O)[NH+](C)C 257888658 573850858 /nfs/dbraw/zinc/85/08/58/573850858.db2.gz WRYFSBSZAFJRKJ-JTQLQIEISA-N 0 2 194.278 1.214 10 10 ADCELN C[NH2+]C[C@H](c1ccccc1O)[NH+](C)C 257888662 573850984 /nfs/dbraw/zinc/85/09/84/573850984.db2.gz WRYFSBSZAFJRKJ-SNVBAGLBSA-N 0 2 194.278 1.214 10 10 ADCELN O=C1C=NN(Cc2ccccc2O)C1 257909310 573933068 /nfs/dbraw/zinc/93/30/68/573933068.db2.gz IUGHZBGBPWOYGH-UHFFFAOYSA-N 0 2 190.202 1.343 10 10 ADCELN CCN1C(=O)C(C=O)c2ccccc21 103951825 573941990 /nfs/dbraw/zinc/94/19/90/573941990.db2.gz IBOFTICVBLSLQF-CLFYSBASSA-N 0 2 189.214 1.952 10 10 ADCELN ONCc1ccc2ocnc2c1O 214232364 571735106 /nfs/dbraw/zinc/73/51/06/571735106.db2.gz NGRJLGFPGWZTGL-UHFFFAOYSA-N 0 2 180.163 1.012 10 10 ADCELN ONCc1ccc2ncoc2c1O 214232450 571737276 /nfs/dbraw/zinc/73/72/76/571737276.db2.gz CDQOUFFVYNXJEB-UHFFFAOYSA-N 0 2 180.163 1.012 10 10 ADCELN O=C1CC(=O)c2cc(F)ccc21 205104239 571757920 /nfs/dbraw/zinc/75/79/20/571757920.db2.gz OTNMXNJAYRIKQO-UHFFFAOYSA-N 0 2 164.135 1.595 10 10 ADCELN CC(S)=CC(=O)C(F)(F)F 5132100 571831824 /nfs/dbraw/zinc/83/18/24/571831824.db2.gz YSLSNPAXNFTNFK-UHFFFAOYSA-N 0 2 170.155 1.898 10 10 ADCELN O=[N+]([O-])c1ccc(O)c(C=S)c1 687752081 571950427 /nfs/dbraw/zinc/95/04/27/571950427.db2.gz YZYBEFJCPPHGDL-UHFFFAOYSA-N 0 2 183.188 1.648 10 10 ADCELN COc1cc(C)cc2c1C(=O)CC2=O 139870049 571977608 /nfs/dbraw/zinc/97/76/08/571977608.db2.gz XWQLNYZYNPWSJM-UHFFFAOYSA-N 0 2 190.198 1.773 10 10 ADCELN CCOc1cccc2c1C(=O)CC2=O 139869623 571977612 /nfs/dbraw/zinc/97/76/12/571977612.db2.gz NFKODVOKPAEECO-UHFFFAOYSA-N 0 2 190.198 1.854 10 10 ADCELN COc1cccc2c1C(=O)CC2=O 139869059 571977669 /nfs/dbraw/zinc/97/76/69/571977669.db2.gz KWBHLUOJJPXFKB-UHFFFAOYSA-N 0 2 176.171 1.464 10 10 ADCELN C[C@H](C(=O)[O-])N(C)c1ccc([NH3+])cc1 43640953 572204658 /nfs/dbraw/zinc/20/46/58/572204658.db2.gz SGRKGUUWPASXNB-SSDOTTSWSA-N 0 2 194.234 1.178 10 10 ADCELN O=[N+]([O-])c1cc(O)c(O)cc1Cl 113041428 572207096 /nfs/dbraw/zinc/20/70/96/572207096.db2.gz RNWLXOJRHDTWJS-UHFFFAOYSA-N 0 2 189.554 1.659 10 10 ADCELN CCN(CC(=O)[O-])c1ccc([NH3+])cc1 238222806 572382133 /nfs/dbraw/zinc/38/21/33/572382133.db2.gz MGMCCEXIDBIVBR-UHFFFAOYSA-N 0 2 194.234 1.180 10 10 ADCELN Nc1ccc2c(c1)NC(=O)C2C=O 308045498 572512419 /nfs/dbraw/zinc/51/24/19/572512419.db2.gz AYESTLXAQHOBFT-QPJJXVBHSA-N 0 2 176.175 1.120 10 10 ADCELN C[NH+](C)CCSCc1c[nH+]c[nH]1 238312113 572551907 /nfs/dbraw/zinc/55/19/07/572551907.db2.gz WUKLPKTVSAREML-UHFFFAOYSA-N 0 2 185.296 1.205 10 10 ADCELN C[C@@H](c1c[nH+]c[nH]1)[C@H](N=[N+]=[N-])C(=O)[O-] 238421605 572701855 /nfs/dbraw/zinc/70/18/55/572701855.db2.gz DNNXBGQXWYYNDT-NJGYIYPDSA-N 0 2 195.182 1.277 10 10 ADCELN C[C@@H](c1c[nH]c[nH+]1)[C@H](N=[N+]=[N-])C(=O)[O-] 238421605 572701858 /nfs/dbraw/zinc/70/18/58/572701858.db2.gz DNNXBGQXWYYNDT-NJGYIYPDSA-N 0 2 195.182 1.277 10 10 ADCELN C[C@H](c1c[nH+]c[nH]1)[C@H](N=[N+]=[N-])C(=O)[O-] 238434045 572706697 /nfs/dbraw/zinc/70/66/97/572706697.db2.gz DNNXBGQXWYYNDT-XINAWCOVSA-N 0 2 195.182 1.277 10 10 ADCELN C[C@H](c1c[nH]c[nH+]1)[C@H](N=[N+]=[N-])C(=O)[O-] 238434045 572706701 /nfs/dbraw/zinc/70/67/01/572706701.db2.gz DNNXBGQXWYYNDT-XINAWCOVSA-N 0 2 195.182 1.277 10 10 ADCELN O=C1CC(=O)c2cc([N+](=O)[O-])ccc21 105521973 573265337 /nfs/dbraw/zinc/26/53/37/573265337.db2.gz YCLPUSCNHPHIIA-UHFFFAOYSA-N 0 2 191.142 1.364 10 10 ADCELN ONCc1cc(F)c(F)c(F)c1O 214705190 573362648 /nfs/dbraw/zinc/36/26/48/573362648.db2.gz WRKNIMOXBCZGGQ-UHFFFAOYSA-N 0 2 193.124 1.288 10 10 ADCELN COc1cc(O)c2c(c1)C(=O)CC2=O 238371599 573372814 /nfs/dbraw/zinc/37/28/14/573372814.db2.gz BYJOKYKDYIECQV-UHFFFAOYSA-N 0 2 192.170 1.170 10 10 ADCELN COc1ccc2c(c1O)C(=O)CC2=O 238393828 573431815 /nfs/dbraw/zinc/43/18/15/573431815.db2.gz YIDPXTLOZRQQOF-UHFFFAOYSA-N 0 2 192.170 1.170 10 10 ADCELN Cc1cc(=O)c2ccc(O)c(O)c2o1 75580465 573636776 /nfs/dbraw/zinc/63/67/76/573636776.db2.gz PAXZYLWQTIOZQC-UHFFFAOYSA-N 0 2 192.170 1.513 10 10 ADCELN O=C1CNC(c2ccc(O)c(O)c2)=N1 236575983 573718718 /nfs/dbraw/zinc/71/87/18/573718718.db2.gz CMBGMZMGSGWLEM-UHFFFAOYSA-N 0 2 192.174 1.194 10 10 ADCELN CCSCc1[nH]c[nH+]c1C(=O)[O-] 257869774 573765366 /nfs/dbraw/zinc/76/53/66/573765366.db2.gz FCKAEZXQFJXIDN-UHFFFAOYSA-N 0 2 186.236 1.361 10 10 ADCELN Cc1cc(S)cc(O)c1O 238504387 573791141 /nfs/dbraw/zinc/79/11/41/573791141.db2.gz QOABCKKXSNBSGU-UHFFFAOYSA-N 0 2 156.206 1.695 10 10 ADCELN Cc1c(S)ccc(O)c1O 238535964 573843218 /nfs/dbraw/zinc/84/32/18/573843218.db2.gz FYNHYEQXDZGPNN-UHFFFAOYSA-N 0 2 156.206 1.695 10 10 ADCELN CC1=C(C(F)F)CC(=O)NC1=O 238546466 573860536 /nfs/dbraw/zinc/86/05/36/573860536.db2.gz LMQHTXSWPHPZDL-UHFFFAOYSA-N 0 2 175.134 1.739 10 10 ADCELN CC(=O)c1sc(C=O)cc1O 238162472 573869039 /nfs/dbraw/zinc/86/90/39/573869039.db2.gz UTDKBCROOQIPEP-UHFFFAOYSA-N 0 2 170.189 1.469 10 10 ADCELN CC(=O)c1sc(CO)cc1O 238162580 573869141 /nfs/dbraw/zinc/86/91/41/573869141.db2.gz IFTXYDODRJORGS-UHFFFAOYSA-N 0 2 172.205 1.149 10 10 ADCELN ONCc1c(F)ccc(Cl)c1O 258196643 573989719 /nfs/dbraw/zinc/98/97/19/573989719.db2.gz YATIGRBBZIFXEP-UHFFFAOYSA-N 0 2 191.589 1.664 10 10 ADCELN CCOC(=O)c1scc(N)c1O 39083218 167376736 /nfs/dbraw/zinc/37/67/36/167376736.db2.gz BZDNVIRBWJPMQE-UHFFFAOYSA-N 0 2 187.220 1.213 10 10 ADCELN C[C@@H](C(=O)[O-])N(C)c1ccc([NH3+])cc1 43640951 168327696 /nfs/dbraw/zinc/32/76/96/168327696.db2.gz SGRKGUUWPASXNB-ZETCQYMHSA-N 0 2 194.234 1.178 10 10 ADCELN Nc1ccc([NH2+]CCC(=O)[O-])cc1 59540286 169293246 /nfs/dbraw/zinc/29/32/46/169293246.db2.gz QOYPJRKPEXLZLY-UHFFFAOYSA-N 0 2 180.207 1.155 10 10 ADCELN O=C1Oc2ccoc2C1=CO 100210132 169392932 /nfs/dbraw/zinc/39/29/32/169392932.db2.gz RDHNPRNZORQTTK-ONEGZZNKSA-N 0 2 152.105 1.098 10 10 ADCELN O=[N+]([O-])c1cc(Cl)cc(O)c1O 27983364 171046875 /nfs/dbraw/zinc/04/68/75/171046875.db2.gz YUMZFEGWCGNXHR-UHFFFAOYSA-N 0 2 189.554 1.659 10 10 ADCELN O=[N+]([O-])Cc1ccccc1O 39059476 171071691 /nfs/dbraw/zinc/07/16/91/171071691.db2.gz FAUNIENDCMKSHE-UHFFFAOYSA-N 0 2 153.137 1.169 10 10 ADCELN O=C([O-])C=NNc1[nH]cc[nH+]1 100202522 171144153 /nfs/dbraw/zinc/14/41/53/171144153.db2.gz BHPLECRIUUFNLP-CMDGGOBGSA-N 0 2 154.129 1.408 10 10 ADCELN Cc1coc2c(O)c(O)ccc2c1=O 238496881 344809725 /nfs/dbraw/zinc/80/97/25/344809725.db2.gz KTXFRDBZRKHEPP-UHFFFAOYSA-N 0 2 192.170 1.513 10 10 ADCELN Cc1cc(=O)oc2c1C=CC(=S)C2 95936346 343691804 /nfs/dbraw/zinc/69/18/04/343691804.db2.gz FOLAIHCSVMZLND-UHFFFAOYSA-N 0 2 192.239 1.887 10 10 ADCELN CC1=NN(CC[N-][N+]#N)C(=O)C1 409440769 346705193 /nfs/dbraw/zinc/70/51/93/346705193.db2.gz UUNJABGGBDDOQK-UHFFFAOYSA-N 0 2 167.172 1.207 10 10 ADCELN O=Cc1cc(F)c(O)c(O)c1F 32212111 351427647 /nfs/dbraw/zinc/42/76/47/351427647.db2.gz GXBUPZWZOZKXGO-UHFFFAOYSA-N 0 2 174.102 1.189 10 10 ADCELN O=C1CNc2cc(O)c(O)cc21 33961468 351433490 /nfs/dbraw/zinc/43/34/90/351433490.db2.gz TYTJJQZBTLMGRT-UHFFFAOYSA-N 0 2 165.148 1.285 10 10 ADCELN O=Cc1cc(O)c(O)c(F)c1F 39127996 351494777 /nfs/dbraw/zinc/49/47/77/351494777.db2.gz BPRFVTSMTWMAEZ-UHFFFAOYSA-N 0 2 174.102 1.189 10 10 ADCELN C[C@H](NO)c1cc([N+](=O)[O-])ccc1O 306362724 351923202 /nfs/dbraw/zinc/92/32/02/351923202.db2.gz URFPCKBMKIZVLF-YFKPBYRVSA-N 0 2 198.178 1.340 10 10 ADCELN C[C@@H](NO)c1cc([N+](=O)[O-])ccc1O 306362723 351923334 /nfs/dbraw/zinc/92/33/34/351923334.db2.gz URFPCKBMKIZVLF-RXMQYKEDSA-N 0 2 198.178 1.340 10 10 ADCELN O=Cc1cc2c(O)csc2[nH]1 74336748 573326854 /nfs/dbraw/zinc/32/68/54/573326854.db2.gz DOWWCURBDYBNTL-UHFFFAOYSA-N 0 2 167.189 1.748 10 10 ADCELN CSc1cc(O)c(C=O)s1 238408131 573493961 /nfs/dbraw/zinc/49/39/61/573493961.db2.gz JAMVIWJSSTVSJH-UHFFFAOYSA-N 0 2 174.246 1.988 10 10 ADCELN ONCc1c(F)ccc(F)c1O 258062460 573565350 /nfs/dbraw/zinc/56/53/50/573565350.db2.gz SSNQZKMPNISOKV-UHFFFAOYSA-N 0 2 175.134 1.149 10 10 ADCELN CCOC(=O)C(Br)C=O 144592546 573668677 /nfs/dbraw/zinc/66/86/77/573668677.db2.gz DPZFKDBCMCWFOE-ARJAWSKDSA-N 0 2 195.012 1.344 10 10 ADCELN Cc1coc2cc(O)c(O)cc2c1=O 238496921 573748121 /nfs/dbraw/zinc/74/81/21/573748121.db2.gz UKNASJBIRJZGPQ-UHFFFAOYSA-N 0 2 192.170 1.513 10 10 ADCELN Cc1cccc2c1NC(=O)C2C=O 103951831 573941242 /nfs/dbraw/zinc/94/12/42/573941242.db2.gz ROXQDJWBDVDQKT-YVMONPNESA-N 0 2 175.187 1.846 10 10 ADCELN Cc1ccc2c(c1)C(C=O)C(=O)N2 103951836 573941778 /nfs/dbraw/zinc/94/17/78/573941778.db2.gz HLAUPONJDTVWSI-YVMONPNESA-N 0 2 175.187 1.846 10 10 ADCELN