smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNC(=O)[C@@H](C)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000037977014 202071999 /nfs/dbraw/zinc/07/19/99/202071999.db2.gz WICKUBQQNLHWQD-SSDOTTSWSA-N -1 3 335.769 1.051 10 5 EDBEHM CNc1ccc([N+](=O)[O-])c(S(=O)(=O)[N-]C[C@H]2CCCS2)c1 ZINC000155954237 201398075 /nfs/dbraw/zinc/39/80/75/201398075.db2.gz INFPCKCAGKEQOC-SNVBAGLBSA-N -1 3 331.419 1.810 10 5 EDBEHM C[C@H](C[S@](C)=O)[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000168842757 226225316 /nfs/dbraw/zinc/22/53/16/226225316.db2.gz CITWAWWWGCRRJI-QOLSBQFWSA-N -1 3 340.810 1.294 10 5 EDBEHM COC(=O)CCC(=O)NC(=S)[N-]c1ccc(OC)cc1[N+](=O)[O-] ZINC000014004387 201924358 /nfs/dbraw/zinc/92/43/58/201924358.db2.gz LKNXBOZTEMNVIB-UHFFFAOYSA-N -1 3 341.345 1.370 10 5 EDBEHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]C[C@H]2CCCC[C@H]2O)c(F)c1 ZINC000158330133 441725582 /nfs/dbraw/zinc/72/55/82/441725582.db2.gz YSFOCKSQIOQQKN-BXKDBHETSA-N -1 3 332.353 1.563 10 5 EDBEHM Cc1nc2n(n1)CCC[C@@H]2[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000185919849 443283243 /nfs/dbraw/zinc/28/32/43/443283243.db2.gz QYHNLSXXXQBLNO-LBPRGKRZSA-N -1 3 337.361 1.308 10 5 EDBEHM CC(C)C[C@H](CN(C)C)[N-]S(=O)(=O)c1cccc(F)c1[N+](=O)[O-] ZINC000180880190 528502866 /nfs/dbraw/zinc/50/28/66/528502866.db2.gz RXRAOQLBLLFKBM-LLVKDONJSA-N -1 3 347.412 1.989 10 5 EDBEHM NNc1sc(S(=O)(=O)[N-]Cc2ccsc2)cc1[N+](=O)[O-] ZINC000157499664 206140329 /nfs/dbraw/zinc/14/03/29/206140329.db2.gz WEFSMYPPWFQWRO-UHFFFAOYSA-N -1 3 334.404 1.482 10 5 EDBEHM Cc1cc(Br)c(NC(=O)[C@@H](N)CC(=O)[O-])cc1[N+](=O)[O-] ZINC000169224142 226234616 /nfs/dbraw/zinc/23/46/16/226234616.db2.gz MPTNAAUYUHIMAB-ZETCQYMHSA-N -1 3 346.137 1.406 10 5 EDBEHM COc1ccc(S(=O)(=O)[N-]CCn2cc(C)cn2)c([N+](=O)[O-])c1 ZINC000117927463 441882060 /nfs/dbraw/zinc/88/20/60/441882060.db2.gz NVPROKXUPPMGCZ-UHFFFAOYSA-N -1 3 340.361 1.087 10 5 EDBEHM O=[N+]([O-])c1cccc(C[N-]S(=O)(=O)c2cnc(Cl)nc2)c1 ZINC000052943139 214156048 /nfs/dbraw/zinc/15/60/48/214156048.db2.gz IYAXTAAZFUGUJX-UHFFFAOYSA-N -1 3 328.737 1.517 10 5 EDBEHM CC(C)N(C)CC[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000054132208 214217858 /nfs/dbraw/zinc/21/78/58/214217858.db2.gz VUDULQTWGXLAAZ-UHFFFAOYSA-N -1 3 335.813 1.867 10 5 EDBEHM CC(C)N1C[C@@H](C)[C@H]([N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])C1 ZINC000246912512 442821777 /nfs/dbraw/zinc/82/17/77/442821777.db2.gz IJVJDEDWWBYBQK-VXGBXAGGSA-N -1 3 327.406 1.602 10 5 EDBEHM CC(C)N1C[C@@H](C)[C@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)C1 ZINC000246917570 535258335 /nfs/dbraw/zinc/25/83/35/535258335.db2.gz ISHLTADYMHDQAG-NXEZZACHSA-N -1 3 333.435 1.663 10 5 EDBEHM CC(C)N1C[C@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2F)[C@@H](C)C1 ZINC000173884937 529104564 /nfs/dbraw/zinc/10/45/64/529104564.db2.gz BJLNOFWSALRLPY-GWCFXTLKSA-N -1 3 345.396 1.741 10 5 EDBEHM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]CCCc1cnn(C)c1 ZINC000102661856 219219955 /nfs/dbraw/zinc/21/99/55/219219955.db2.gz RPVLDUXIPCTRQM-UHFFFAOYSA-N -1 3 338.389 1.548 10 5 EDBEHM COc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]CCn1cc(C)cn1 ZINC000117927808 221101543 /nfs/dbraw/zinc/10/15/43/221101543.db2.gz YABRQADBCOQIEG-UHFFFAOYSA-N -1 3 340.361 1.087 10 5 EDBEHM COc1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2Br)[n-]1 ZINC000158896705 225105066 /nfs/dbraw/zinc/10/50/66/225105066.db2.gz AKKASSJATWEHKL-UHFFFAOYSA-N -1 3 342.109 1.736 10 5 EDBEHM COc1n[n-]c(NC(=O)c2cc([N+](=O)[O-])ccc2Br)n1 ZINC000158896705 225105069 /nfs/dbraw/zinc/10/50/69/225105069.db2.gz AKKASSJATWEHKL-UHFFFAOYSA-N -1 3 342.109 1.736 10 5 EDBEHM COc1nc(NC(=O)c2cc([N+](=O)[O-])ccc2Br)n[n-]1 ZINC000158896705 225105072 /nfs/dbraw/zinc/10/50/72/225105072.db2.gz AKKASSJATWEHKL-UHFFFAOYSA-N -1 3 342.109 1.736 10 5 EDBEHM Cc1n[nH]cc1C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000038012164 213189004 /nfs/dbraw/zinc/18/90/04/213189004.db2.gz NICLVGBWLFOBKH-UHFFFAOYSA-N -1 3 330.753 1.758 10 5 EDBEHM CC(C)(O)C[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1Cl ZINC000166034257 527351880 /nfs/dbraw/zinc/35/18/80/527351880.db2.gz OAANJBWYEBCKEB-UHFFFAOYSA-N -1 3 343.188 1.951 10 5 EDBEHM N[C@@H](CC(=O)[O-])C(=O)Nc1cc([N+](=O)[O-])ccc1Br ZINC000159443678 225218787 /nfs/dbraw/zinc/21/87/87/225218787.db2.gz NUYLYSQKUJIXCL-ZETCQYMHSA-N -1 3 332.110 1.098 10 5 EDBEHM C[C@H]([N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)[C@H]1CCOC1 ZINC000166107388 533965599 /nfs/dbraw/zinc/96/55/99/533965599.db2.gz UXBADLXOWZKHPT-IUCAKERBSA-N -1 3 334.781 1.952 10 5 EDBEHM Nc1nnc(C(=O)Nc2cc([N+](=O)[O-])ccc2Br)[n-]1 ZINC000159458360 534744192 /nfs/dbraw/zinc/74/41/92/534744192.db2.gz YZQLSBGDVXEQSQ-UHFFFAOYSA-N -1 3 327.098 1.310 10 5 EDBEHM Nc1n[n-]c(C(=O)Nc2cc([N+](=O)[O-])ccc2Br)n1 ZINC000159458360 534744195 /nfs/dbraw/zinc/74/41/95/534744195.db2.gz YZQLSBGDVXEQSQ-UHFFFAOYSA-N -1 3 327.098 1.310 10 5 EDBEHM CCOC(=O)[C@@H](C)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000049375095 214003453 /nfs/dbraw/zinc/00/34/53/214003453.db2.gz HJSFBLNWEJNKFX-SSDOTTSWSA-N -1 3 336.753 1.478 10 5 EDBEHM CN(c1ccccc1)c1[n-]cnc(=NN2CCN(C)CC2)c1[N+](=O)[O-] ZINC000040623452 213359164 /nfs/dbraw/zinc/35/91/64/213359164.db2.gz FPFGZBBBEASGEU-UHFFFAOYSA-N -1 3 343.391 1.727 10 5 EDBEHM Nc1sc(S(=O)(=O)[N-][C@H]2CCCCC[C@H]2O)cc1[N+](=O)[O-] ZINC000136035499 223622008 /nfs/dbraw/zinc/62/20/08/223622008.db2.gz IWKNKODWXBYKGM-IONNQARKSA-N -1 3 335.407 1.210 10 5 EDBEHM COc1nnc(NC(=O)c2cccc([N+](=O)[O-])c2Br)[n-]1 ZINC000159153880 225158209 /nfs/dbraw/zinc/15/82/09/225158209.db2.gz GNKVPJJBLCLLIE-UHFFFAOYSA-N -1 3 342.109 1.736 10 5 EDBEHM COc1n[n-]c(NC(=O)c2cccc([N+](=O)[O-])c2Br)n1 ZINC000159153880 225158213 /nfs/dbraw/zinc/15/82/13/225158213.db2.gz GNKVPJJBLCLLIE-UHFFFAOYSA-N -1 3 342.109 1.736 10 5 EDBEHM COc1nc(NC(=O)c2cccc([N+](=O)[O-])c2Br)n[n-]1 ZINC000159153880 225158216 /nfs/dbraw/zinc/15/82/16/225158216.db2.gz GNKVPJJBLCLLIE-UHFFFAOYSA-N -1 3 342.109 1.736 10 5 EDBEHM CN1CCN(N=c2nc[n-]c(NNc3ccccc3)c2[N+](=O)[O-])CC1 ZINC000040623445 213359594 /nfs/dbraw/zinc/35/95/94/213359594.db2.gz LQVZJYJPIVTSQK-UHFFFAOYSA-N -1 3 344.379 1.398 10 5 EDBEHM O=C(COc1ccc([N+](=O)[O-])cc1)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000019815304 212071702 /nfs/dbraw/zinc/07/17/02/212071702.db2.gz ZVZHRBCEYADAKY-UHFFFAOYSA-N -1 3 341.279 1.496 10 5 EDBEHM Cc1nc(C[N-]S(=O)(=O)c2ccc(N)cc2[N+](=O)[O-])cs1 ZINC000050672883 214065707 /nfs/dbraw/zinc/06/57/07/214065707.db2.gz WHVFAOQFFIUFPG-UHFFFAOYSA-N -1 3 328.375 1.420 10 5 EDBEHM COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)[N-]C3=O)cc1[N+](=O)[O-] ZINC000019815262 212072004 /nfs/dbraw/zinc/07/20/04/212072004.db2.gz UYURONFHQBKHST-UHFFFAOYSA-N -1 3 341.279 1.739 10 5 EDBEHM CCNc1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1[N+](=O)[O-] ZINC000050634357 214061553 /nfs/dbraw/zinc/06/15/53/214061553.db2.gz IGVWWOCJENSSHF-UHFFFAOYSA-N -1 3 327.284 1.867 10 5 EDBEHM Cc1csc(C[N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N)n1 ZINC000050673161 214065541 /nfs/dbraw/zinc/06/55/41/214065541.db2.gz HFVQILLHCNFDBN-UHFFFAOYSA-N -1 3 328.375 1.420 10 5 EDBEHM CNc1sc(S(=O)(=O)[N-][C@@H](C)[C@@H]2CCOC2)cc1[N+](=O)[O-] ZINC000166828704 533103774 /nfs/dbraw/zinc/10/37/74/533103774.db2.gz NYMYAWAIMOXQEU-JGVFFNPUSA-N -1 3 335.407 1.401 10 5 EDBEHM O=[N+]([O-])c1c(Cl)ccc(S(=O)(=O)[N-]CCCO)c1Cl ZINC000166029638 534878198 /nfs/dbraw/zinc/87/81/98/534878198.db2.gz HKHBFBQBPICNQV-UHFFFAOYSA-N -1 3 329.161 1.562 10 5 EDBEHM Cc1cc(Br)c([N-]S(=O)(=O)CCO)cc1[N+](=O)[O-] ZINC000169245441 226235065 /nfs/dbraw/zinc/23/50/65/226235065.db2.gz YOJRBGFFEACWSA-UHFFFAOYSA-N -1 3 339.167 1.400 10 5 EDBEHM CC(C)N1C[C@H]([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])[C@@H](C)C1 ZINC000174002513 441877230 /nfs/dbraw/zinc/87/72/30/441877230.db2.gz VDRCYOUPISGHDZ-JQWIXIFHSA-N -1 3 345.396 1.741 10 5 EDBEHM CC(C)N1C[C@@H](C)[C@@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)C1 ZINC000174005835 529088351 /nfs/dbraw/zinc/08/83/51/529088351.db2.gz ISHLTADYMHDQAG-ZJUUUORDSA-N -1 3 333.435 1.663 10 5 EDBEHM NCc1ccc(S(=O)(=O)[N-]Cc2ccccc2[N+](=O)[O-])s1 ZINC000050016026 214040745 /nfs/dbraw/zinc/04/07/45/214040745.db2.gz OULJDCQPMLBWLH-UHFFFAOYSA-N -1 3 327.387 1.594 10 5 EDBEHM CCN1CCC[C@@H]([N-]S(=O)(=O)c2cccc(F)c2[N+](=O)[O-])C1 ZINC000193820139 696059084 /nfs/dbraw/zinc/05/90/84/696059084.db2.gz VDJFJOJBNSSICZ-SNVBAGLBSA-N -1 3 331.369 1.497 10 5 EDBEHM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]C[C@@H]1CCCC[C@@H]1O ZINC000158330371 302047466 /nfs/dbraw/zinc/04/74/66/302047466.db2.gz ORJGCYQDSPRUPV-AAEUAGOBSA-N -1 3 328.390 1.733 10 5 EDBEHM Cc1nccn1C[C@H]1CCCN1C(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000193673881 442766664 /nfs/dbraw/zinc/76/66/64/442766664.db2.gz QMAXWXXVQJAPNH-GFCCVEGCSA-N -1 3 331.332 1.505 10 5 EDBEHM COCCN(CCOC)c1[n-]cnc(=NNC(C)(C)C)c1[N+](=O)[O-] ZINC000040618342 213359386 /nfs/dbraw/zinc/35/93/86/213359386.db2.gz JVYAODRNNFHQPW-UHFFFAOYSA-N -1 3 342.400 1.199 10 5 EDBEHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-][C@H]2CCCn3ncnc32)c(F)c1 ZINC000176743655 442252382 /nfs/dbraw/zinc/25/23/82/442252382.db2.gz SRBUUIDVUOXKAG-JTQLQIEISA-N -1 3 341.324 1.139 10 5 EDBEHM Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-][C@@H]1CCCn2ncnc21 ZINC000176747030 302048549 /nfs/dbraw/zinc/04/85/49/302048549.db2.gz PDFWTTOXGMWQTJ-SNVBAGLBSA-N -1 3 337.361 1.308 10 5 EDBEHM CCNc1sc(S(=O)(=O)[N-]C(C)(C)COC)cc1[N+](=O)[O-] ZINC000167856684 528449966 /nfs/dbraw/zinc/44/99/66/528449966.db2.gz OWHKGKHQPQQFJN-UHFFFAOYSA-N -1 3 337.423 1.791 10 5 EDBEHM CCSCC[C@H](C)[N-]S(=O)(=O)c1cccc(N)c1[N+](=O)[O-] ZINC000160728280 529195392 /nfs/dbraw/zinc/19/53/92/529195392.db2.gz AKMMWNRYJDVITQ-VIFPVBQESA-N -1 3 333.435 1.987 10 5 EDBEHM Cc1nccn1C[C@@H]1CCCN1C(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1 ZINC000193673863 442766407 /nfs/dbraw/zinc/76/64/07/442766407.db2.gz QMAXWXXVQJAPNH-LBPRGKRZSA-N -1 3 331.332 1.505 10 5 EDBEHM CC(=O)C[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1Cl ZINC000166026501 526436277 /nfs/dbraw/zinc/43/62/77/526436277.db2.gz YFSLEXYCILOZML-UHFFFAOYSA-N -1 3 327.145 1.769 10 5 EDBEHM C[C@@H](CO)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1Cl ZINC000159108977 225149551 /nfs/dbraw/zinc/14/95/51/225149551.db2.gz DWVBVKYOHNHNJT-YFKPBYRVSA-N -1 3 329.161 1.561 10 5 EDBEHM C[C@@H](C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)[S@](C)=O ZINC000165200925 534071851 /nfs/dbraw/zinc/07/18/51/534071851.db2.gz LMYVAVISJOLIHB-ZDVLTJLQSA-N -1 3 340.810 1.294 10 5 EDBEHM Nc1nnc(C(=O)Nc2ccc(Br)cc2[N+](=O)[O-])[n-]1 ZINC000055166241 214281236 /nfs/dbraw/zinc/28/12/36/214281236.db2.gz OBXNXMPNQMRUOQ-UHFFFAOYSA-N -1 3 327.098 1.310 10 5 EDBEHM Nc1n[n-]c(C(=O)Nc2ccc(Br)cc2[N+](=O)[O-])n1 ZINC000055166241 214281237 /nfs/dbraw/zinc/28/12/37/214281237.db2.gz OBXNXMPNQMRUOQ-UHFFFAOYSA-N -1 3 327.098 1.310 10 5 EDBEHM CCNC(=O)[C@H](C)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000037977015 213179661 /nfs/dbraw/zinc/17/96/61/213179661.db2.gz WICKUBQQNLHWQD-ZETCQYMHSA-N -1 3 335.769 1.051 10 5 EDBEHM C[C@H](C[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)[S@](C)=O ZINC000165201048 226115823 /nfs/dbraw/zinc/11/58/23/226115823.db2.gz LMYVAVISJOLIHB-QOLSBQFWSA-N -1 3 340.810 1.294 10 5 EDBEHM CC(C)N1C[C@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])s2)[C@@H](C)C1 ZINC000174005848 529105583 /nfs/dbraw/zinc/10/55/83/529105583.db2.gz ISHLTADYMHDQAG-UWVGGRQHSA-N -1 3 333.435 1.663 10 5 EDBEHM CC(C)C[C@H](CO)[N-]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000040779664 213386244 /nfs/dbraw/zinc/38/62/44/213386244.db2.gz NXJUZOWUALQCAT-SECBINFHSA-N -1 3 336.797 1.934 10 5 EDBEHM CN1CCC[C@@H]([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)C1 ZINC000040691679 213370367 /nfs/dbraw/zinc/37/03/67/213370367.db2.gz AFWVRBBVCPMKMG-SECBINFHSA-N -1 3 333.797 1.621 10 5 EDBEHM CNc1ccc([N+](=O)[O-])c(S(=O)(=O)[N-]Cc2nccs2)c1 ZINC000050672727 214066006 /nfs/dbraw/zinc/06/60/06/214066006.db2.gz DCUFZDQPSPHCDK-UHFFFAOYSA-N -1 3 328.375 1.572 10 5 EDBEHM COc1ccc(CCNc2[n-]cnc(=NN)c2[N+](=O)[O-])cc1OC ZINC000040583747 213354137 /nfs/dbraw/zinc/35/41/37/213354137.db2.gz AEWSIOPZBXUACT-UHFFFAOYSA-N -1 3 334.336 1.342 10 5 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