smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1coc(CN2CC[C@H](C(F)F)C2)c1 ZINC000706325607 977313335 /nfs/dbraw/zinc/31/33/35/977313335.db2.gz LXPBXVWBAYZHOP-ZETCQYMHSA-N -1 1 245.225 2.065 10 0 BEAEMM C[C@@H]1CN(Cc2cc(C(=O)[O-])ccc2F)[C@H]1C ZINC000706736445 977360457 /nfs/dbraw/zinc/36/04/57/977360457.db2.gz XIOHKVIPBDMWII-BDAKNGLRSA-N -1 1 237.274 2.364 10 0 BEAEMM Cc1cc(Sc2nccc(=O)[n-]2)ccc1C=O ZINC000104289154 178219794 /nfs/dbraw/zinc/21/97/94/178219794.db2.gz DMHKCHFMTQBXLY-UHFFFAOYSA-N -1 1 246.291 2.454 10 0 BEAEMM Cc1cc2cc3[n-]c(=O)nc-3[nH]c2cc1C ZINC000013824587 178295906 /nfs/dbraw/zinc/29/59/06/178295906.db2.gz VBQVHGPNYUAGFI-UHFFFAOYSA-N -1 1 213.240 2.021 10 0 BEAEMM Cc1ccc(-c2cc([O-])cc(=O)o2)cc1 ZINC000015782593 178321790 /nfs/dbraw/zinc/32/17/90/178321790.db2.gz YNHUJSJDJHYPLE-UHFFFAOYSA-N -1 1 202.209 2.321 10 0 BEAEMM CCC(CC)N(C)C(=O)c1cncc([O-])c1 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187274548 /nfs/dbraw/zinc/27/45/48/187274548.db2.gz INOQSYITPPQBTI-UHFFFAOYSA-N -1 1 240.291 2.376 10 0 BEAEMM Cc1ccccc1-c1cc(=S)[n-]c(=O)[nH]1 ZINC000409437586 343841148 /nfs/dbraw/zinc/84/11/48/343841148.db2.gz HIZQCHYQGNRKKH-UHFFFAOYSA-N -1 1 218.281 2.446 10 0 BEAEMM Cc1cccc(-c2cc(=S)[n-]c(=O)n2C)c1 ZINC000409437391 343842658 /nfs/dbraw/zinc/84/26/58/343842658.db2.gz GAHNOEBIKMSXBJ-UHFFFAOYSA-N -1 1 232.308 2.044 10 0 BEAEMM Cc1ccc(-c2cc(=S)[n-]c(=O)n2C)cc1 ZINC000409437368 343842930 /nfs/dbraw/zinc/84/29/30/343842930.db2.gz FTOJEBDUKCKLQZ-UHFFFAOYSA-N -1 1 232.308 2.044 10 0 BEAEMM CC(C)n1c(=O)[n-]c(=S)cc1C(C)(C)C ZINC000409438501 343844296 /nfs/dbraw/zinc/84/42/96/343844296.db2.gz NBEAUOPIPZLZNX-UHFFFAOYSA-N -1 1 226.345 2.410 10 0 BEAEMM O=c1[n-]nc(-c2ccc(Cl)s2)s1 ZINC000236042480 344287692 /nfs/dbraw/zinc/28/76/92/344287692.db2.gz GISPXQIQHPVZJA-UHFFFAOYSA-N -1 1 218.690 2.213 10 0 BEAEMM CCOC(=O)c1c(C#N)cc([O-])cc1CC ZINC000396134358 344612543 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233.036 2.496 10 0 BEAEMM [O-]c1coc2c1cc(Br)c(F)c2F ZINC000307043248 351445004 /nfs/dbraw/zinc/44/50/04/351445004.db2.gz UQIADMCACMECCF-UHFFFAOYSA-N -1 1 249.010 2.302 10 0 BEAEMM O=c1[n-]c(-c2ncccc2O)nc2ccccc21 ZINC000001849178 188274102 /nfs/dbraw/zinc/27/41/02/188274102.db2.gz DFLPHUUSUILRHI-UHFFFAOYSA-N -1 1 239.234 2.103 10 0 BEAEMM O=C1[N-]C(=O)C(=CC=Cc2ccco2)S1 ZINC000027533601 188283328 /nfs/dbraw/zinc/28/33/28/188283328.db2.gz XKFYQGRJEQOFAV-JOEIGAFWSA-N -1 1 221.237 2.160 10 0 BEAEMM NC(=S)c1ccc([O-])c(C(F)(F)F)c1 ZINC000083350929 188316235 /nfs/dbraw/zinc/31/62/35/188316235.db2.gz HMSGZBVEOLOSIC-UHFFFAOYSA-N -1 1 221.203 2.045 10 0 BEAEMM O=C([O-])Cc1ccc(Cl)c(Cl)c1O ZINC000231256922 353577246 /nfs/dbraw/zinc/57/72/46/353577246.db2.gz QEOHZANZHHDHTI-UHFFFAOYSA-N -1 1 221.039 2.326 10 0 BEAEMM C[C@H]1Cc2cnc(N)c(C(=O)[O-])c2[C@H](C)C1 ZINC000675063809 538490552 /nfs/dbraw/zinc/49/05/52/538490552.db2.gz PDYDWIZPMAYVET-RNFRBKRXSA-N -1 1 220.272 2.048 10 0 BEAEMM 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ZINC000032137335 182344016 /nfs/dbraw/zinc/34/40/16/182344016.db2.gz ONHHCCWIZDGBTO-BDAKNGLRSA-N -1 1 229.201 2.221 10 0 BEAEMM O=c1ccnc(SCC2CCCCC2)[n-]1 ZINC000066077655 183005122 /nfs/dbraw/zinc/00/51/22/183005122.db2.gz YSTXMJYKVYXTNW-UHFFFAOYSA-N -1 1 224.329 2.442 10 0 BEAEMM [O-]c1ccc(CNc2cn[nH]c2)cc1Cl ZINC000043477591 183272134 /nfs/dbraw/zinc/27/21/34/183272134.db2.gz IRWGPYVTWDJKLJ-UHFFFAOYSA-N -1 1 223.663 2.381 10 0 BEAEMM [O-]c1ccc2n[nH]cc2c1C(F)(F)F ZINC000089196981 183278642 /nfs/dbraw/zinc/27/86/42/183278642.db2.gz PVOJYAPEJGBHFD-UHFFFAOYSA-N -1 1 202.135 2.287 10 0 BEAEMM CCCN(CCC)c1n[n-]c(=S)n1C ZINC000021949543 169154637 /nfs/dbraw/zinc/15/46/37/169154637.db2.gz UMQVFXYHBLGRGD-UHFFFAOYSA-N -1 1 214.338 2.104 10 0 BEAEMM S=c1[n-]nc(C2CC2)n1CCc1ccncc1 ZINC000048262776 183314584 /nfs/dbraw/zinc/31/45/84/183314584.db2.gz LKGJZIVXZGACQQ-UHFFFAOYSA-N -1 1 246.339 2.456 10 0 BEAEMM CCCS(=O)(=O)[N-]c1cc(Cl)ccc1O ZINC000034939303 169334122 /nfs/dbraw/zinc/33/41/22/169334122.db2.gz SEDPKIBYLVPGRO-UHFFFAOYSA-N -1 1 249.719 2.197 10 0 BEAEMM Cc1cccc2nc(SCC(=O)[O-])[nH]c21 ZINC000000367936 383859307 /nfs/dbraw/zinc/85/93/07/383859307.db2.gz MOUSXSVSFJJSRS-UHFFFAOYSA-N -1 1 222.269 2.048 10 0 BEAEMM CC[C@H](C)c1nc2c(C(C)C)n[nH]c2c(=O)[nH]1 ZINC000089212065 383947305 /nfs/dbraw/zinc/94/73/05/383947305.db2.gz VHOQKNCQNRAMNY-ZETCQYMHSA-N -1 1 234.303 2.283 10 0 BEAEMM Cc1n[nH]c(-c2ccccc2)c1CCC(=O)[O-] ZINC000082542057 384740356 /nfs/dbraw/zinc/74/03/56/384740356.db2.gz REEMTUULTSCURJ-UHFFFAOYSA-N -1 1 230.267 2.402 10 0 BEAEMM Cn1cc(-c2ccc([O-])c(Cl)c2)cn1 ZINC000156687561 385464275 /nfs/dbraw/zinc/46/42/75/385464275.db2.gz BIJMCZYRHOFEFM-UHFFFAOYSA-N -1 1 208.648 2.446 10 0 BEAEMM CO[C@H](C)c1nc(=N[C@@H](C)C(C)C)s[n-]1 ZINC000336688625 385706829 /nfs/dbraw/zinc/70/68/29/385706829.db2.gz LVQXOYHHEHRALQ-JGVFFNPUSA-N -1 1 229.349 2.124 10 0 BEAEMM CC(=O)c1cc(C=O)cc([O-])c1C(F)F ZINC000575669598 387328451 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/nfs/dbraw/zinc/47/99/81/177479981.db2.gz CERZGWBCZXUJER-JTQLQIEISA-N -1 1 223.322 2.461 10 0 BEAEMM CCC[C@@](C)(NCC(F)(F)CC)C(=O)[O-] ZINC000707623209 977399499 /nfs/dbraw/zinc/39/94/99/977399499.db2.gz VLAGUZRNZVRJQE-SECBINFHSA-N -1 1 223.263 2.265 10 0 BEAEMM Cc1cc([O-])cnc1C(=O)OC(C)(C)C ZINC000299889370 178201156 /nfs/dbraw/zinc/20/11/56/178201156.db2.gz IIDZESVWGLHRNL-UHFFFAOYSA-N -1 1 209.245 2.051 10 0 BEAEMM Cc1ncsc1Cn1c(C)n[n-]c1=S ZINC000070837337 361781520 /nfs/dbraw/zinc/78/15/20/361781520.db2.gz SOWVZYHXBINNNP-UHFFFAOYSA-N -1 1 226.330 2.062 10 0 BEAEMM Cc1cc2c(N)c(C(=O)[O-])cnc2cc1Cl ZINC000072237408 178280212 /nfs/dbraw/zinc/28/02/12/178280212.db2.gz HQSRMRBQHYOKLO-UHFFFAOYSA-N -1 1 236.658 2.477 10 0 BEAEMM CC(C)C[C@@H](C)n1c(N)n[n-]c1=S ZINC000070881526 361833485 /nfs/dbraw/zinc/83/34/85/361833485.db2.gz SQHVHOJWPZKLAS-ZCFIWIBFSA-N -1 1 200.311 2.130 10 0 BEAEMM C[C@@H](c1ccsc1)n1c(N)n[n-]c1=S ZINC000070882039 361833910 /nfs/dbraw/zinc/83/39/10/361833910.db2.gz 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JUKRGEHIWJAOGE-UHFFFAOYSA-N -1 1 213.542 2.339 10 0 BEAEMM [O-]c1c(Cl)ccnc1OC(F)(F)F ZINC000238720550 345118737 /nfs/dbraw/zinc/11/87/37/345118737.db2.gz UGTTWSLCKNHTHF-UHFFFAOYSA-N -1 1 213.542 2.339 10 0 BEAEMM COCc1nc2cc(C)c(C(C)C)c([O-])n2n1 ZINC000725242949 537987778 /nfs/dbraw/zinc/98/77/78/537987778.db2.gz CBPNSQAXLLLRKJ-UHFFFAOYSA-N -1 1 235.287 2.013 10 0 BEAEMM CCCc1nc2cc(C)c(C)c([O-])n2n1 ZINC000725242952 537988450 /nfs/dbraw/zinc/98/84/50/537988450.db2.gz CGOZDEUUCCGJHW-UHFFFAOYSA-N -1 1 205.261 2.004 10 0 BEAEMM CCc1c(C)cc2nc(C3CC3)nn2c1[O-] ZINC000725243150 537990793 /nfs/dbraw/zinc/99/07/93/537990793.db2.gz MMCTWSHXIJUPGB-UHFFFAOYSA-N -1 1 217.272 2.183 10 0 BEAEMM Cc1nc2cc(C(C)(C)C)cc([O-])n2n1 ZINC000725243352 537991461 /nfs/dbraw/zinc/99/14/61/537991461.db2.gz YREVKJWHQXJXFW-UHFFFAOYSA-N -1 1 205.261 2.041 10 0 BEAEMM CC(C)N(C)c1n[n-]c(=S)n1C(C)C ZINC000036865481 347954376 /nfs/dbraw/zinc/95/43/76/347954376.db2.gz GUCLVZNIBLGROZ-UHFFFAOYSA-N -1 1 214.338 2.366 10 0 BEAEMM CC(=O)c1ccc(Sc2nccc(=O)[n-]2)cc1 ZINC000034633160 349259721 /nfs/dbraw/zinc/25/97/21/349259721.db2.gz RUYVSZFCZOUDJX-UHFFFAOYSA-N -1 1 246.291 2.124 10 0 BEAEMM [O-]c1cccn2cc(C(F)(F)F)nc12 ZINC000089201726 191021068 /nfs/dbraw/zinc/02/10/68/191021068.db2.gz XOKHCKQLINAQDY-UHFFFAOYSA-N -1 1 202.135 2.059 10 0 BEAEMM Cc1nc2ccc([C@@H](C)C(=O)[O-])cc2[nH]1 ZINC000045808972 180083775 /nfs/dbraw/zinc/08/37/75/180083775.db2.gz KMKHIZRNJYAUKF-ZCFIWIBFSA-N -1 1 204.229 2.059 10 0 BEAEMM O=c1[n-]c(=S)cc(-c2cccc(F)c2)[nH]1 ZINC000409436974 350479554 /nfs/dbraw/zinc/47/95/54/350479554.db2.gz ARROWFYSKHKYKD-UHFFFAOYSA-N -1 1 222.244 2.277 10 0 BEAEMM C[C@@H]1CC[C@H]([N-]C(=O)C(F)(F)F)[C@H]1C ZINC000252172447 350909602 /nfs/dbraw/zinc/90/96/02/350909602.db2.gz RKMVPFVFWBQOCA-VQVTYTSYSA-N -1 1 209.211 2.100 10 0 BEAEMM CC[S@@](=O)Nc1ccc(Cl)c([O-])c1 ZINC000306807213 351059565 /nfs/dbraw/zinc/05/95/65/351059565.db2.gz LOORPNRVRYNAOM-CYBMUJFWSA-N -1 1 219.693 2.141 10 0 BEAEMM CCCn1c(C(F)(F)C(F)F)n[n-]c1=S ZINC000228202809 538117740 /nfs/dbraw/zinc/11/77/40/538117740.db2.gz OUGHOUQAYDAJLP-UHFFFAOYSA-N -1 1 243.229 2.334 10 0 BEAEMM Fc1cccc(Cn2cn[n-]c2=S)c1 ZINC000020583646 181000219 /nfs/dbraw/zinc/00/02/19/181000219.db2.gz HWHJEOYRIUYSMZ-UHFFFAOYSA-N -1 1 209.249 2.128 10 0 BEAEMM O=C(c1cc(F)ccc1[O-])N1C[C@H]2CCC[C@H]21 ZINC000335777560 355403090 /nfs/dbraw/zinc/40/30/90/355403090.db2.gz JBQQHDIZTBFJDM-LDYMZIIASA-N -1 1 235.258 2.156 10 0 BEAEMM O=C(c1cc(F)ccc1[O-])N1C[C@@H]2CCC[C@@H]21 ZINC000335777558 355403143 /nfs/dbraw/zinc/40/31/43/355403143.db2.gz JBQQHDIZTBFJDM-KWQFWETISA-N -1 1 235.258 2.156 10 0 BEAEMM CCC[C@@H](C(=O)[O-])N(C)Cc1ccc(C)o1 ZINC000216490386 356064164 /nfs/dbraw/zinc/06/41/64/356064164.db2.gz FMSCYWCUYFHTCY-NSHDSACASA-N -1 1 225.288 2.273 10 0 BEAEMM CC(C)[C@@H]1CCc2c(cnc(N)c2C(=O)[O-])C1 ZINC000675064084 538490962 /nfs/dbraw/zinc/49/09/62/538490962.db2.gz VHZFUFILKQBNBC-MRVPVSSYSA-N -1 1 234.299 2.123 10 0 BEAEMM N[C@@H](C(=O)[O-])c1cc(Cl)sc1Cl ZINC000306240646 359418695 /nfs/dbraw/zinc/41/86/95/359418695.db2.gz QTMBSLGXUZVVCE-SCSAIBSYSA-N -1 1 226.084 2.139 10 0 BEAEMM C[C@@H]1CCC[C@@H]1[N-]C(=O)C(F)(F)Cl ZINC000306527162 360367440 /nfs/dbraw/zinc/36/74/40/360367440.db2.gz WQIVWVGYCIOXSQ-RITPCOANSA-N -1 1 211.639 2.123 10 0 BEAEMM COc1c(F)ccc([O-])c1Br ZINC000306638053 361585643 /nfs/dbraw/zinc/58/56/43/361585643.db2.gz GCHRRDRSOCEBAT-UHFFFAOYSA-N -1 1 221.025 2.302 10 0 BEAEMM O=C([O-])c1nc2cc(Cl)c(F)cc2[nH]1 ZINC000139515700 364044239 /nfs/dbraw/zinc/04/42/39/364044239.db2.gz NFDVGRPDVCCUKM-UHFFFAOYSA-N -1 1 214.583 2.054 10 0 BEAEMM C[C@@H]1CCCCCN1Cc1nc(C(=O)[O-])co1 ZINC000386916967 368035145 /nfs/dbraw/zinc/03/51/45/368035145.db2.gz CZGHHXATYJQTFY-SECBINFHSA-N -1 1 238.287 2.137 10 0 BEAEMM CS[C@H]1CCCC[C@H]1[N-]C(=O)C(F)(F)F ZINC000218854875 372159864 /nfs/dbraw/zinc/15/98/64/372159864.db2.gz ASCLIFWFOFJEAV-RQJHMYQMSA-N -1 1 241.278 2.339 10 0 BEAEMM FC(F)(F)C1([N-]c2nncs2)CC1 ZINC000229739457 372187710 /nfs/dbraw/zinc/18/77/10/372187710.db2.gz JOGMLCFREPCTOP-UHFFFAOYSA-N -1 1 209.196 2.045 10 0 BEAEMM CCC(C)(C)N(C)c1n[n-]c(=S)n1C ZINC000069000545 373104059 /nfs/dbraw/zinc/10/40/59/373104059.db2.gz XOMJVAIPHOXBPU-UHFFFAOYSA-N -1 1 214.338 2.102 10 0 BEAEMM O=C([N-][C@@H]1C[C@@H]1c1ccccc1)C(F)(F)F ZINC000032137334 182315458 /nfs/dbraw/zinc/31/54/58/182315458.db2.gz ONHHCCWIZDGBTO-RKDXNWHRSA-N -1 1 229.201 2.221 10 0 BEAEMM COC(=O)c1nc2c(cccc2Cl)[nH]1 ZINC000095936210 384415218 /nfs/dbraw/zinc/41/52/18/384415218.db2.gz MINDENCNRXQDTR-UHFFFAOYSA-N -1 1 210.620 2.003 10 0 BEAEMM COC(=O)c1nc2c(cccc2Cl)[n-]1 ZINC000095936210 384415223 /nfs/dbraw/zinc/41/52/23/384415223.db2.gz MINDENCNRXQDTR-UHFFFAOYSA-N -1 1 210.620 2.003 10 0 BEAEMM Cc1ccc([C@@H](C)NC(=O)c2cncc([O-])c2)o1 ZINC000104416620 384684690 /nfs/dbraw/zinc/68/46/90/384684690.db2.gz DKJISCUSYMEHIR-SECBINFHSA-N -1 1 246.266 2.180 10 0 BEAEMM CCOC(=O)Cc1c(F)cc([O-])cc1Cl ZINC000260123578 385689787 /nfs/dbraw/zinc/68/97/87/385689787.db2.gz SMKHUSWPYCQTOQ-UHFFFAOYSA-N -1 1 232.638 2.290 10 0 BEAEMM CC(=O)c1c([O-])cc(C)c2ccc(=O)oc21 ZINC000211815888 385696280 /nfs/dbraw/zinc/69/62/80/385696280.db2.gz ZQCYSQUKXDONSX-UHFFFAOYSA-N -1 1 218.208 2.010 10 0 BEAEMM COC(=O)Cc1c(C)ccc(Cl)c1[O-] ZINC000260077944 385667176 /nfs/dbraw/zinc/66/71/76/385667176.db2.gz QCSRIIWBHLEZHV-UHFFFAOYSA-N -1 1 214.648 2.070 10 0 BEAEMM CC[S@@](=O)Nc1ccc([O-])c(Cl)c1 ZINC000307413938 386648227 /nfs/dbraw/zinc/64/82/27/386648227.db2.gz JDAUGYPZTQHMFQ-CYBMUJFWSA-N -1 1 219.693 2.141 10 0 BEAEMM [O-]c1c(Br)c(Cl)ccc1CO ZINC000575675937 387358360 /nfs/dbraw/zinc/35/83/60/387358360.db2.gz NZQBWXGWYGXZOV-UHFFFAOYSA-N -1 1 237.480 2.300 10 0 BEAEMM O=c1[n-]c(C(F)(F)F)nc2c(Cl)cncc12 ZINC000575601893 387369257 /nfs/dbraw/zinc/36/92/57/387369257.db2.gz QPUHQXBGUVAPSK-UHFFFAOYSA-N -1 1 249.579 2.403 10 0 BEAEMM CCOC(=O)Cc1c([O-])cc(F)cc1Cl ZINC000575700987 387403611 /nfs/dbraw/zinc/40/36/11/387403611.db2.gz 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