smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)([N-]c1cccc2[nH]ccc21)c1ccc2c(c1)CCO2 ZINC000095393783 185352218 /nfs/dbraw/zinc/35/22/18/185352218.db2.gz HBPPMQMHXQAIDU-UHFFFAOYSA-N -1 1 314.366 2.904 50 0 DFAAMM COc1cccc(S(=O)(=O)[N-]c2ccc(C(C)=O)cc2)c1 ZINC000000466485 180799756 /nfs/dbraw/zinc/79/97/56/180799756.db2.gz JAKKOKAAPRNNCI-UHFFFAOYSA-N -1 1 305.355 2.699 50 0 DFAAMM COc1ccc(C(=O)N[C@@H](c2n[n-]c(=S)n2C)C(C)C)cc1 ZINC000004739085 181144560 /nfs/dbraw/zinc/14/45/60/181144560.db2.gz PXWBIWDOMASCAA-GFCCVEGCSA-N -1 1 320.418 2.613 50 0 DFAAMM Cc1csc(-c2cccc(OS(=O)(=O)c3c[n-]cn3)c2)n1 ZINC000076018124 398834029 /nfs/dbraw/zinc/83/40/29/398834029.db2.gz GHYMZAURTWSRIA-UHFFFAOYSA-N -1 1 321.383 2.609 50 0 DFAAMM COc1ccc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])c(C)c1 ZINC000005957919 181300962 /nfs/dbraw/zinc/30/09/62/181300962.db2.gz UHCKXBGDAUQWBV-GHXNOFRVSA-N -1 1 305.359 2.648 50 0 DFAAMM COc1ccc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])c(C)c1 ZINC000005957919 181300960 /nfs/dbraw/zinc/30/09/60/181300960.db2.gz UHCKXBGDAUQWBV-GHXNOFRVSA-N -1 1 305.359 2.648 50 0 DFAAMM CCSc1ncc(Cl)c(C(=O)[N-]c2nnc(C)s2)n1 ZINC000006810482 181393360 /nfs/dbraw/zinc/39/33/60/181393360.db2.gz NNGJBEXAPXGNJW-UHFFFAOYSA-N -1 1 315.811 2.654 50 0 DFAAMM C[C@H](NC(=O)c1cnc(-c2ccccn2)[n-]c1=O)C1=CCCCC1 ZINC000091649859 193085223 /nfs/dbraw/zinc/08/52/23/193085223.db2.gz BCDOPIAORFWPQB-LBPRGKRZSA-N -1 1 324.384 2.863 50 0 DFAAMM O=C(c1cnc(-c2ccccn2)[n-]c1=O)N1CCCCCCC1 ZINC000092077941 193154033 /nfs/dbraw/zinc/15/40/33/193154033.db2.gz MVALSIUXESRAAP-UHFFFAOYSA-N -1 1 312.373 2.651 50 0 DFAAMM O=C([O-])C=Cc1ccc(NC(=O)Cc2n[nH]c3ccccc32)cc1 ZINC000221916712 201596261 /nfs/dbraw/zinc/59/62/61/201596261.db2.gz CZWDAVLCGCNFKB-YFHOEESVSA-N -1 1 321.336 2.842 50 0 DFAAMM Cc1occc1C(=O)OCc1cc(=O)oc2cc([O-])ccc12 ZINC000007849367 181501632 /nfs/dbraw/zinc/50/16/32/181501632.db2.gz ZVNLEIRKXYILDG-UHFFFAOYSA-N -1 1 300.266 2.757 50 0 DFAAMM Cc1cc([O-])c2c(C)c(CC(=O)NCCC(C)C)c(=O)oc2c1 ZINC000008491011 181559599 /nfs/dbraw/zinc/55/95/99/181559599.db2.gz KSJVKHYHKHWQRM-UHFFFAOYSA-N -1 1 317.385 2.820 50 0 DFAAMM CCCc1cc(=O)[n-]c(SCC(=O)N2CCCC[C@@H]2CC)n1 ZINC000015879745 182023808 /nfs/dbraw/zinc/02/38/08/182023808.db2.gz ATUAILIXFLTTFM-ZDUSSCGKSA-N -1 1 323.462 2.606 50 0 DFAAMM Cn1c(C2CCN(C(=O)[C@@H]3CC=CCC3)CC2)n[n-]c1=S ZINC000065536410 184362355 /nfs/dbraw/zinc/36/23/55/184362355.db2.gz INZWXQORAZALBH-GFCCVEGCSA-N -1 1 306.435 2.540 50 0 DFAAMM O=C([O-])Cn1ccc([C@H]2CCCN(Cc3ccc(Cl)o3)C2)n1 ZINC000426597282 257246355 /nfs/dbraw/zinc/24/63/55/257246355.db2.gz UHUJQQXWNOFZEW-NSHDSACASA-N -1 1 323.780 2.594 50 0 DFAAMM O=c1cc(C(F)(F)F)nc(SCCO[C@@H]2CCCCO2)[n-]1 ZINC000408515822 257256057 /nfs/dbraw/zinc/25/60/57/257256057.db2.gz DRBKPLXGSLVRFZ-SNVBAGLBSA-N -1 1 324.324 2.836 50 0 DFAAMM O=c1[n-]c(CNc2cccc(Cl)c2)nn1Cc1ccccc1 ZINC000071282609 257270307 /nfs/dbraw/zinc/27/03/07/257270307.db2.gz GNGPYOISEUPGPV-UHFFFAOYSA-N -1 1 314.776 2.885 50 0 DFAAMM O=C(N[C@@H]1[C@@H](C2CCCC2)[C@H]2OCC[C@@H]12)c1ccc([O-])c(F)c1 ZINC000219917807 542879174 /nfs/dbraw/zinc/87/91/74/542879174.db2.gz ZWBUKHQCHPMQQP-IEAZIUSSSA-N -1 1 319.376 2.855 50 0 DFAAMM O=C(C=C(C1CC1)C1CC1)OCC(=O)c1ccc([O-])cc1O ZINC000052149336 425884264 /nfs/dbraw/zinc/88/42/64/425884264.db2.gz ZAVXRVCUJGOCEE-UHFFFAOYSA-N -1 1 302.326 2.570 50 0 DFAAMM CSc1ncc(C(=O)Nc2ccnn2[C@H](C)C(C)C)c(=O)[n-]1 ZINC000055118777 425891978 /nfs/dbraw/zinc/89/19/78/425891978.db2.gz IBHKEVXQJXMVFI-SECBINFHSA-N -1 1 321.406 2.570 50 0 DFAAMM O=C([O-])c1ccccc1OCCN1CCOc2ccccc2C1 ZINC000299744289 229383366 /nfs/dbraw/zinc/38/33/66/229383366.db2.gz RUTWKNSNDOJJGJ-UHFFFAOYSA-N -1 1 313.353 2.658 50 0 DFAAMM CC(C)c1ccc2nc(-c3cccc(C(N)=O)c3)[n-]c(=O)c2c1 ZINC000057771919 425897026 /nfs/dbraw/zinc/89/70/26/425897026.db2.gz WWEQZDHSFXAJEU-UHFFFAOYSA-N -1 1 307.353 2.812 50 0 DFAAMM CCCc1cc(=O)[n-]c(SCC(=O)Nc2ccc(C)cc2)n1 ZINC000011443630 267378041 /nfs/dbraw/zinc/37/80/41/267378041.db2.gz TVIDIBRWLOMBNG-UHFFFAOYSA-N -1 1 317.414 2.762 50 0 DFAAMM O=C1[N-]C(=S)NC1=Cc1ccc(OCc2ccccc2)cc1 ZINC000000439376 425562019 /nfs/dbraw/zinc/56/20/19/425562019.db2.gz FSXAKMDBNIKYRG-XNTDXEJSSA-N -1 1 310.378 2.611 50 0 DFAAMM COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2ccccc2)c1 ZINC000000582791 425569164 /nfs/dbraw/zinc/56/91/64/425569164.db2.gz PWQZIXKUUAEEBL-UHFFFAOYSA-N -1 1 305.355 2.582 50 0 DFAAMM O=S(=O)([N-]c1ccc2nccnc2c1)c1ccc(F)cc1 ZINC000001399129 425579156 /nfs/dbraw/zinc/57/91/56/425579156.db2.gz SFTHIPYVDXOSKT-UHFFFAOYSA-N -1 1 303.318 2.570 50 0 DFAAMM C[C@H](Sc1nc2ccc(Br)cc2[nH]1)C(=O)[O-] ZINC000002488477 425594288 /nfs/dbraw/zinc/59/42/88/425594288.db2.gz QQRYPZOCADTCGF-YFKPBYRVSA-N -1 1 301.165 2.891 50 0 DFAAMM O=C(NCc1n[n-]c(=S)n1Cc1ccccc1)c1ccco1 ZINC000002475317 425594537 /nfs/dbraw/zinc/59/45/37/425594537.db2.gz PDVMIYSBFDDVPG-UHFFFAOYSA-N -1 1 314.370 2.512 50 0 DFAAMM CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CSc1nccc(=O)[n-]1 ZINC000008671886 425671999 /nfs/dbraw/zinc/67/19/99/425671999.db2.gz LIGHJLLRNYIDSK-FRRDWIJNSA-N -1 1 324.446 2.866 50 0 DFAAMM Cc1ccc(C(=O)CSc2nc3c(c(=O)[n-]2)CCC3)cc1 ZINC000005594095 425624876 /nfs/dbraw/zinc/62/48/76/425624876.db2.gz JIWAACFGLDSRSL-UHFFFAOYSA-N -1 1 300.383 2.542 50 0 DFAAMM O=C(Cc1ccc(-c2ccccc2)cc1)Nn1cn[n-]c1=S ZINC000009603339 425691080 /nfs/dbraw/zinc/69/10/80/425691080.db2.gz JCPUGDZSKJFSNF-UHFFFAOYSA-N -1 1 310.382 2.920 50 0 DFAAMM CC(=O)c1ccc(NC(=O)c2c[n-]c3ccccc3c2=O)cc1 ZINC000012380153 425725406 /nfs/dbraw/zinc/72/54/06/425725406.db2.gz YCFXXPQYTGCXLV-UHFFFAOYSA-N -1 1 306.321 2.983 50 0 DFAAMM Cc1ccc(C(=O)[O-])cc1-c1ccc(C=C2NC(=O)NC2=O)o1 ZINC000015012719 425778106 /nfs/dbraw/zinc/77/81/06/425778106.db2.gz TURBDDXSHZASGX-GHXNOFRVSA-N -1 1 312.281 2.974 50 0 DFAAMM Cc1cc(C)nc([N-]c2nc(C)c3cc4c(cc3n2)OCO4)n1 ZINC000017778393 425788465 /nfs/dbraw/zinc/78/84/65/425788465.db2.gz MCUSAIAYMWQXQW-UHFFFAOYSA-N -1 1 309.329 2.817 50 0 DFAAMM COc1ccc2[nH]c(=O)c(C=C3SC(=S)[N-]C3=O)cc2c1 ZINC000013801977 425763040 /nfs/dbraw/zinc/76/30/40/425763040.db2.gz VQRLLWISAHZISI-WDZFZDKYSA-N -1 1 318.379 2.866 50 0 DFAAMM Cc1cccc(-c2n[n-]c(=S)n2CC(=O)N2CCCCC2)c1 ZINC000014118578 425765823 /nfs/dbraw/zinc/76/58/23/425765823.db2.gz JFLZBAHSBQUHML-UHFFFAOYSA-N -1 1 316.430 2.929 50 0 DFAAMM Cc1cc(C(=O)[O-])ccc1NS(=O)(=O)c1ccccc1F ZINC000014097298 425765834 /nfs/dbraw/zinc/76/58/34/425765834.db2.gz HWZVBBXJQCFUKR-UHFFFAOYSA-N -1 1 309.318 2.633 50 0 DFAAMM CCS(=O)(=O)[N-]c1ccccc1C(=O)Nc1ccccc1 ZINC000046704749 425866202 /nfs/dbraw/zinc/86/62/02/425866202.db2.gz WJPIWHSRAXYGHO-UHFFFAOYSA-N -1 1 304.371 2.701 50 0 DFAAMM Cc1c([N-]S(=O)(=O)c2ccc(Cl)cc2)cccc1C(N)=O ZINC000032602418 425839193 /nfs/dbraw/zinc/83/91/93/425839193.db2.gz GIFWWBIRWLWRGA-UHFFFAOYSA-N -1 1 324.789 2.548 50 0 DFAAMM CSc1nc(CN2CCCc3cc(C)ccc32)cc(=O)[n-]1 ZINC000032751393 425839550 /nfs/dbraw/zinc/83/95/50/425839550.db2.gz RJUJPHRDGFUDLT-UHFFFAOYSA-N -1 1 301.415 2.753 50 0 DFAAMM Cc1nc(-c2cccc(S(=O)(=O)[N-]c3ccccc3)c2)no1 ZINC000033086369 425841406 /nfs/dbraw/zinc/84/14/06/425841406.db2.gz TXJQMLHIDZCNOB-UHFFFAOYSA-N -1 1 315.354 2.846 50 0 DFAAMM O=C([O-])[C@H]1C[C@@H](OCc2ccccc2)CN1Cc1ccccc1 ZINC000035287444 425843992 /nfs/dbraw/zinc/84/39/92/425843992.db2.gz ZQOGQRMHCXHWHK-QZTJIDSGSA-N -1 1 311.381 2.931 50 0 DFAAMM O=c1cc(-c2ccccc2)nc(Nc2ccc3c(c2)OCCO3)[n-]1 ZINC000036077493 425844670 /nfs/dbraw/zinc/84/46/70/425844670.db2.gz ZWHCKCRRYRTHHI-UHFFFAOYSA-N -1 1 321.336 2.952 50 0 DFAAMM O=c1[n-]c(CNc2ccccc2)nn1Cc1ccccc1Cl ZINC000036559145 425845908 /nfs/dbraw/zinc/84/59/08/425845908.db2.gz ZIIKGEYHESFCCP-UHFFFAOYSA-N -1 1 314.776 2.885 50 0 DFAAMM Cc1ccc(S(=O)(=O)Nc2ccc(C)c(C(=O)[O-])c2)c(F)c1 ZINC000076082335 426099536 /nfs/dbraw/zinc/09/95/36/426099536.db2.gz DXMJEWMDOSVHQC-UHFFFAOYSA-N -1 1 323.345 2.942 50 0 DFAAMM O=C([O-])c1ccc(CNCc2cnn(Cc3ccccc3)c2)cc1 ZINC000170612869 426140667 /nfs/dbraw/zinc/14/06/67/426140667.db2.gz OKWPQLMNJCDQIE-UHFFFAOYSA-N -1 1 321.380 2.919 50 0 DFAAMM Cc1n[nH]c([N-]S(=O)(=O)c2ccc(Cl)cc2F)c1C ZINC000089547778 426296474 /nfs/dbraw/zinc/29/64/74/426296474.db2.gz QFEHDCBGYZVWCF-UHFFFAOYSA-N -1 1 303.746 2.620 50 0 DFAAMM O=C([O-])c1cccc(NC(=O)[C@H]2CCCN2Cc2ccccc2)c1 ZINC000095989465 426383490 /nfs/dbraw/zinc/38/34/90/426383490.db2.gz ILVDBHMUIJTHNT-QGZVFWFLSA-N -1 1 324.380 2.988 50 0 DFAAMM O=C([O-])c1cccc(NC(=O)[C@@H]2CCCN2Cc2ccccc2)c1 ZINC000095989466 426384141 /nfs/dbraw/zinc/38/41/41/426384141.db2.gz ILVDBHMUIJTHNT-KRWDZBQOSA-N -1 1 324.380 2.988 50 0 DFAAMM CCc1n[n-]c(=S)n1CCNC(=O)c1ccc(C)c(Cl)c1 ZINC000096440903 426425937 /nfs/dbraw/zinc/42/59/37/426425937.db2.gz UOEWWHYXXILXQC-UHFFFAOYSA-N -1 1 324.837 2.895 50 0 DFAAMM O=C([O-])[C@H]1CCCN(Cc2cnc(C3CCCCC3)nc2)C1 ZINC000223689668 426589575 /nfs/dbraw/zinc/58/95/75/426589575.db2.gz RVLXTVFPMSDSJA-HNNXBMFYSA-N -1 1 303.406 2.821 50 0 DFAAMM CCCN1CNc2c(c(=O)[n-]c(=S)n2-c2ccc(C)cc2)C1 ZINC000019939050 276014075 /nfs/dbraw/zinc/01/40/75/276014075.db2.gz AKXRNRGXBHHSET-UHFFFAOYSA-N -1 1 316.430 2.799 50 0 DFAAMM O=C1c2ccccc2C(=O)N1c1cc(Br)ccc1[O-] ZINC000000055238 280331796 /nfs/dbraw/zinc/33/17/96/280331796.db2.gz FLISEWFDRZNEBX-UHFFFAOYSA-N -1 1 318.126 2.955 50 0 DFAAMM CCc1cc2c(ncn([N-]C(=O)c3ccc(C)s3)c2=O)s1 ZINC000014122436 331548241 /nfs/dbraw/zinc/54/82/41/331548241.db2.gz MSCVTPZIEJISIJ-UHFFFAOYSA-N -1 1 319.411 2.774 50 0 DFAAMM COC(=O)C[C@H](c1c(C)[n-][nH]c1=O)c1ccc(F)c(F)c1F ZINC000095478644 185373426 /nfs/dbraw/zinc/37/34/26/185373426.db2.gz XLBSMBMDXLGIHR-QMMMGPOBSA-N -1 1 314.263 2.536 50 0 DFAAMM O=C(Cn1c2ccccc2[nH]c1=S)c1ccc([O-])cc1O ZINC000000389473 398345367 /nfs/dbraw/zinc/34/53/67/398345367.db2.gz NCRGYTLQZPXGKG-UHFFFAOYSA-N -1 1 300.339 2.993 50 0 DFAAMM CC(C)c1n[n-]c(=S)n1CCNC(=O)C1C(C)(C)C1(C)C ZINC000074260966 398734687 /nfs/dbraw/zinc/73/46/87/398734687.db2.gz HZXFQRDWBGHZMM-UHFFFAOYSA-N -1 1 310.467 2.862 50 0 DFAAMM CCc1cc(=O)[n-]c(SCc2cc(OC)cc(OC)c2)n1 ZINC000005155006 181210811 /nfs/dbraw/zinc/21/08/11/181210811.db2.gz PNHCLWPLADKFIU-UHFFFAOYSA-N -1 1 306.387 2.642 50 0 DFAAMM Cc1cc(C)cc(NC(=O)CSc2nc(C)c(C)c(=O)[n-]2)c1 ZINC000005155199 181210971 /nfs/dbraw/zinc/21/09/71/181210971.db2.gz PDLKVXSOJNMREU-UHFFFAOYSA-N -1 1 317.414 2.734 50 0 DFAAMM CCc1cc(=O)[n-]c(SCC(=O)Nc2cc(C)cc(C)c2)n1 ZINC000005154918 181211415 /nfs/dbraw/zinc/21/14/15/181211415.db2.gz YGBJGEIHXRHCFD-UHFFFAOYSA-N -1 1 317.414 2.680 50 0 DFAAMM CC(C)C(NC(=O)Cc1c([O-])[nH]c2ccccc2c1=O)C(C)C ZINC000048533370 398786013 /nfs/dbraw/zinc/78/60/13/398786013.db2.gz XNEJTUTVQCHKAD-UHFFFAOYSA-N -1 1 316.401 2.573 50 0 DFAAMM CC(C)C(NC(=O)Cc1c([O-])c2ccccc2[nH]c1=O)C(C)C ZINC000048533370 398786017 /nfs/dbraw/zinc/78/60/17/398786017.db2.gz XNEJTUTVQCHKAD-UHFFFAOYSA-N -1 1 316.401 2.573 50 0 DFAAMM O=S(=O)([N-]CCc1cccs1)c1ccc(F)c(F)c1F ZINC000007310107 181454187 /nfs/dbraw/zinc/45/41/87/181454187.db2.gz DAWVWFRSWAVJDD-UHFFFAOYSA-N -1 1 321.345 2.686 50 0 DFAAMM O=C([O-])c1csc(S(=O)(=O)Nc2cc(F)ccc2F)c1 ZINC000015243615 181992602 /nfs/dbraw/zinc/99/26/02/181992602.db2.gz CLSIUZFVJABYCB-UHFFFAOYSA-N -1 1 319.310 2.525 50 0 DFAAMM O=C1[N-]C(=S)NC1=Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000016044924 182030503 /nfs/dbraw/zinc/03/05/03/182030503.db2.gz PAOFUZXUAWTZSW-XFFZJAGNSA-N -1 1 304.758 2.945 50 0 DFAAMM CCN(CC(=O)N1CCCCCC1)Cc1cccc(C(=O)[O-])c1 ZINC000263419154 284386190 /nfs/dbraw/zinc/38/61/90/284386190.db2.gz OFCCSFRUQVYNIZ-UHFFFAOYSA-N -1 1 318.417 2.609 50 0 DFAAMM Cc1ccc(-c2cc(O)c3c([n-]n(-c4ccccc4)c3=O)n2)cc1 ZINC000018222288 182099802 /nfs/dbraw/zinc/09/98/02/182099802.db2.gz OCTXUIIOWBYVBX-UHFFFAOYSA-N -1 1 317.348 2.983 50 0 DFAAMM O=c1[n-]c(CNc2ccccc2)nn1Cc1cccc(Cl)c1 ZINC000040267259 183050085 /nfs/dbraw/zinc/05/00/85/183050085.db2.gz FSWRXRRHDKVXCB-UHFFFAOYSA-N -1 1 314.776 2.885 50 0 DFAAMM O=C([O-])CC[C@H]1CCCN(C(=O)c2ccc(O)c(Cl)c2)C1 ZINC000043583583 183373207 /nfs/dbraw/zinc/37/32/07/183373207.db2.gz YLMNFDFIMYDQRX-SNVBAGLBSA-N -1 1 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