smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]N=Cc1cc(Br)c(N2CCCC2)o1 ZINC000408850389 230409891 /nfs/dbraw/zinc/40/98/91/230409891.db2.gz MTOWXQYMAFWRQX-UHFFFAOYSA-N -1 3 259.103 2.450 40 30 CEEBHM NC(=O)c1[nH]nc2ccc(N=Cc3ccccc3[O-])cc21 ZINC000089574619 540158474 /nfs/dbraw/zinc/15/84/74/540158474.db2.gz SWYLOXZCQHMUOO-CAOOACKPSA-N -1 3 280.287 2.118 40 30 CEEBHM C=C1OS(=O)(=O)C(C)=C2c3ccccc3C([O-])=C21 ZINC000001659875 361214723 /nfs/dbraw/zinc/21/47/23/361214723.db2.gz JRQQRWJXBFEGRH-UHFFFAOYSA-N -1 3 262.286 2.248 40 30 CEEBHM N#Cc1ccccc1[N-]C(=S)NC(=O)c1ccco1 ZINC000000267107 394448796 /nfs/dbraw/zinc/44/87/96/394448796.db2.gz XYFZIAYZPGZCCY-UHFFFAOYSA-N -1 3 271.301 2.278 40 30 CEEBHM CC(C)COC[C@H]1C[C@]2(C[C@H](C)C(=O)C=C2[O-])C(=O)O1 ZINC000003984154 394454338 /nfs/dbraw/zinc/45/43/38/394454338.db2.gz UAMDZKRTLUMYQV-RWSFTLGLSA-N -1 3 282.336 2.012 40 30 CEEBHM CC(C)COC[C@H]1C[C@]2(C[C@H](C)C([O-])=CC2=O)C(=O)O1 ZINC000003984154 394454340 /nfs/dbraw/zinc/45/43/40/394454340.db2.gz UAMDZKRTLUMYQV-RWSFTLGLSA-N -1 3 282.336 2.012 40 30 CEEBHM Cc1nc2c(s1)CCc1oc(C(=O)N[O-])c(C)c1-2 ZINC000217594081 370198494 /nfs/dbraw/zinc/19/84/94/370198494.db2.gz TZICZOFSSJDAOG-UHFFFAOYSA-N -1 3 264.306 2.238 40 30 CEEBHM Cc1ccc(-c2n[nH]c(=O)n2N=Cc2ccccc2[O-])cc1 ZINC000005831838 170144912 /nfs/dbraw/zinc/14/49/12/170144912.db2.gz XUQJUCVDMIHNCH-YVLHZVERSA-N -1 3 294.314 2.135 40 30 CEEBHM CC[C@H](/C(=N/[O-])c1cccc(Cl)c1)S(C)(=O)=O ZINC000096524554 394696604 /nfs/dbraw/zinc/69/66/04/394696604.db2.gz RBAIAKKLVCHWIP-IMTQZCPYSA-N -1 3 275.757 2.342 40 30 CEEBHM COc1cc([O-])c(/C=N\N=C/c2ccco2)c(OC)c1 ZINC000008637377 170343568 /nfs/dbraw/zinc/34/35/68/170343568.db2.gz LSDZUDPKGNMYJX-SRKDFGFSSA-N -1 3 274.276 2.455 40 30 CEEBHM CCN(CC)C(=S)N/N=C(\C)c1ccccc1[O-] ZINC000017211188 361506940 /nfs/dbraw/zinc/50/69/40/361506940.db2.gz MVEROYBQOOYJKT-GXDHUFHOSA-N -1 3 265.382 2.333 40 30 CEEBHM O=C(N[O-])[C@@H]1Cc2ccccc2N1c1ccccc1 ZINC000217595898 370198895 /nfs/dbraw/zinc/19/88/95/370198895.db2.gz FKRVZQUZSVSWKE-AWEZNQCLSA-N -1 3 254.289 2.255 40 30 CEEBHM O=C1Nc2ncccc2C(=O)/C1=C/c1ccccc1[O-] ZINC000005771249 284943886 /nfs/dbraw/zinc/94/38/86/284943886.db2.gz GYDIVWPCYUAWFL-FLIBITNWSA-N -1 3 266.256 2.006 40 30 CEEBHM O=C1Nc2ccccc2/C1=N\N=C/c1ccccc1[O-] ZINC000017124627 361504370 /nfs/dbraw/zinc/50/43/70/361504370.db2.gz GGYABFWLZCMOFG-SXGWCWSVSA-N -1 3 265.272 2.168 40 30 CEEBHM COc1cc([O-])c(/C=N/N=C/c2ccco2)c(OC)c1 ZINC000001709310 169746967 /nfs/dbraw/zinc/74/69/67/169746967.db2.gz LSDZUDPKGNMYJX-BVXMOGEKSA-N -1 3 274.276 2.455 40 30 CEEBHM O=C1CS/C(=N/N=C/c2cccc3ccccc23)[N-]1 ZINC000003205518 361268338 /nfs/dbraw/zinc/26/83/38/361268338.db2.gz BSMOMGJTALEJMD-OVCLIPMQSA-N -1 3 269.329 2.393 40 30 CEEBHM CCOC(=O)C(=N[N-]c1ccccc1Cl)C(C)=O ZINC000017128883 361506015 /nfs/dbraw/zinc/50/60/15/361506015.db2.gz JVLGUIBFGNVKOX-PTNGSMBKSA-N -1 3 268.700 2.260 40 30 CEEBHM CCOC(=O)C(Cl)=N[N-]c1ccc([N+](=O)[O-])cc1 ZINC000100207418 364541814 /nfs/dbraw/zinc/54/18/14/364541814.db2.gz RPOPSNIZZCCXGW-LCYFTJDESA-N -1 3 271.660 2.122 40 30 CEEBHM O=C(Cc1c(Br)oc2ccc(F)cc21)N[O-] ZINC000217596189 370197820 /nfs/dbraw/zinc/19/78/20/370197820.db2.gz NPBPVDSIKZRDDR-UHFFFAOYSA-N -1 3 288.072 2.382 40 30 CEEBHM [O-]c1ccccc1/C=N/n1c2ccccc2nc1CO ZINC000005635297 170122739 /nfs/dbraw/zinc/12/27/39/170122739.db2.gz ZIQGLWLUPKTENK-CXUHLZMHSA-N -1 3 267.288 2.116 40 30 CEEBHM Cc1onc(CC(=O)N2CCCc3cccc([O-])c32)c1C#N ZINC000331926572 136383050 /nfs/dbraw/zinc/38/30/50/136383050.db2.gz JLQBVHYCKRLBGM-UHFFFAOYSA-N -1 3 297.314 2.082 40 30 CEEBHM CCC(N=Nc1nc(C)cc(=O)[n-]1)c1ccccc1 ZINC000048265274 362252132 /nfs/dbraw/zinc/25/21/32/362252132.db2.gz ZOILTQMUBLPZCY-ATVHPVEESA-N -1 3 256.309 2.305 40 30 CEEBHM COc1cc(/C=C2/C(=O)ON=C2C)cc(Cl)c1[O-] ZINC000004320987 361311979 /nfs/dbraw/zinc/31/19/79/361311979.db2.gz YBYPLTKWHJHAFN-FPYGCLRLSA-N -1 3 267.668 2.370 40 30 CEEBHM O=C(N[O-])c1ccc2cccc(Br)c2n1 ZINC000217596838 370198512 /nfs/dbraw/zinc/19/85/12/370198512.db2.gz NEACKJWKWRBTIE-UHFFFAOYSA-N -1 3 267.082 2.116 40 30 CEEBHM CC1=NOC(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000409078887 278511953 /nfs/dbraw/zinc/51/19/53/278511953.db2.gz DQIRRSKERLQZBI-UITAMQMPSA-N -1 3 282.093 2.471 40 30 CEEBHM CC(C)COC[C@H]1C[C@]2(C[C@@H](C)C(=O)C=C2[O-])C(=O)O1 ZINC000003984153 394454015 /nfs/dbraw/zinc/45/40/15/394454015.db2.gz UAMDZKRTLUMYQV-HFAKWTLXSA-N -1 3 282.336 2.012 40 30 CEEBHM CC(C)COC[C@H]1C[C@]2(C[C@@H](C)C([O-])=CC2=O)C(=O)O1 ZINC000003984153 394454018 /nfs/dbraw/zinc/45/40/18/394454018.db2.gz UAMDZKRTLUMYQV-HFAKWTLXSA-N -1 3 282.336 2.012 40 30 CEEBHM CCOC(=O)C(=N[N-]c1ccccc1)C(=O)C(F)(F)F ZINC000254349788 371533561 /nfs/dbraw/zinc/53/35/61/371533561.db2.gz HIVZWGFKJDAQNI-UHFFFAOYSA-N -1 3 288.225 2.149 40 30 CEEBHM O=C1CCN(/N=C\c2ccc(O)cc2[O-])c2ccccc2N1 ZINC000055145324 296322764 /nfs/dbraw/zinc/32/27/64/296322764.db2.gz NNQYWHNCZFFWMY-YVLHZVERSA-N -1 3 297.314 2.281 40 30 CEEBHM Cc1[n-]oc(=O)c1NNc1ccccc1Br ZINC000073311488 363210775 /nfs/dbraw/zinc/21/07/75/363210775.db2.gz IWOPRWHVJRLWBC-GGDONCSHSA-N -1 3 284.113 2.351 40 30 CEEBHM O=C(c1ccco1)C1=C([O-])C(=O)N[C@H]1c1ccc(F)cc1 ZINC000000808104 361193744 /nfs/dbraw/zinc/19/37/44/361193744.db2.gz GXVYHAMZRIRTLP-LBPRGKRZSA-N -1 3 287.246 2.285 40 30 CEEBHM CC(=O)NC(=S)[N-]c1sc(C)c(C)c1C#N ZINC000009140958 361345319 /nfs/dbraw/zinc/34/53/19/361345319.db2.gz DTFXKVKTZRAOFN-UHFFFAOYSA-N -1 3 253.352 2.070 40 30 CEEBHM C#CCOc1c(Br)cc(/C=N\[O-])cc1OC ZINC000016195329 361484537 /nfs/dbraw/zinc/48/45/37/361484537.db2.gz GPHHNZAAVFPCPG-QPEQYQDCSA-N -1 3 284.109 2.278 40 30 CEEBHM CCN(CC)c1ccc(C=NNc2nc(C)cc(=O)[n-]2)cc1 ZINC000031667482 361716547 /nfs/dbraw/zinc/71/65/47/361716547.db2.gz YUYXJHYCSQCDNV-BOPFTXTBSA-N -1 3 299.378 2.371 40 30 CEEBHM CCOC(=O)C([O-])=C(C#N)c1cccc(Cl)c1 ZINC000041321611 362029600 /nfs/dbraw/zinc/02/96/00/362029600.db2.gz QUFNXWLCJNRBFC-JTQLQIEISA-N -1 3 251.669 2.079 40 30 CEEBHM Cc1[n-]oc(=O)c1NNc1ccccc1Br ZINC000104287998 364690866 /nfs/dbraw/zinc/69/08/66/364690866.db2.gz IWOPRWHVJRLWBC-MVKFKNQPSA-N -1 3 284.113 2.351 40 30 CEEBHM [O-]c1ccccc1/C=N/[C@H](O)C(Cl)(Cl)Cl ZINC000018167825 361515844 /nfs/dbraw/zinc/51/58/44/361515844.db2.gz BFHOQMGOUMUNLF-BWJGRMQRSA-N -1 3 268.527 2.500 40 30 CEEBHM CC[C@H](/C(=N/[O-])c1cccc(F)c1)S(=O)(=O)CC ZINC000096524614 394696634 /nfs/dbraw/zinc/69/66/34/394696634.db2.gz MFNFDOPUEHZGCX-UWYSJPFYSA-N -1 3 273.329 2.217 40 30 CEEBHM CC(C)N(CCC#N)C(=O)c1c[n-]c2ccccc2c1=O ZINC000005643834 170123468 /nfs/dbraw/zinc/12/34/68/170123468.db2.gz UTUVVGYJOSDVIH-UHFFFAOYSA-N -1 3 283.331 2.292 40 30 CEEBHM COc1cc(/C=N/NCCC#N)cc(Br)c1[O-] ZINC000002749946 361247492 /nfs/dbraw/zinc/24/74/92/361247492.db2.gz HFNNIWQBPXUZQT-VIZOYTHASA-N -1 3 298.140 2.000 40 30 CEEBHM [O-]c1ccccc1/C=N\[C@H](O)C(Cl)(Cl)Cl ZINC000104152514 364682353 /nfs/dbraw/zinc/68/23/53/364682353.db2.gz BFHOQMGOUMUNLF-PGSWQMMVSA-N -1 3 268.527 2.500 40 30 CEEBHM C=CCc1cccc(C=NN2C(=O)CSC2=S)c1[O-] ZINC000006262115 170186375 /nfs/dbraw/zinc/18/63/75/170186375.db2.gz NKYWVXOCFUJSSI-VGOFMYFVSA-N -1 3 292.385 2.315 40 30 CEEBHM COc1c([O-])cc2c(c1O)C(=O)C1=C(CCCC1)C2=O ZINC000001689534 277365023 /nfs/dbraw/zinc/36/50/23/277365023.db2.gz KZHZAOMCJXXGII-UHFFFAOYSA-N -1 3 274.272 2.356 40 30 CEEBHM N#CC=C([O-])c1ccc(Br)c([N+](=O)[O-])c1 ZINC000228972776 303148354 /nfs/dbraw/zinc/14/83/54/303148354.db2.gz CZYKCKNRIKNACT-UHFFFAOYSA-N -1 3 269.054 2.454 40 30 CEEBHM CCOC(=O)C(Cl)=N[N-]c1ccc([N+](=O)[O-])cc1 ZINC000095696961 185017901 /nfs/dbraw/zinc/01/79/01/185017901.db2.gz RPOPSNIZZCCXGW-UKTHLTGXSA-N -1 3 271.660 2.122 40 30 CEEBHM C=CCOC(=O)c1cc2[n-]nnc2c(Br)c1 ZINC000073633970 363236182 /nfs/dbraw/zinc/23/61/82/363236182.db2.gz KRRHLTWMPYKFEJ-UHFFFAOYSA-N -1 3 282.097 2.063 40 30 CEEBHM C=CCOC(=O)c1cc2nn[n-]c2c(Br)c1 ZINC000073633970 363236188 /nfs/dbraw/zinc/23/61/88/363236188.db2.gz KRRHLTWMPYKFEJ-UHFFFAOYSA-N -1 3 282.097 2.063 40 30 CEEBHM C=CCOC(=O)c1cc2n[n-]nc2c(Br)c1 ZINC000073633970 363236192 /nfs/dbraw/zinc/23/61/92/363236192.db2.gz KRRHLTWMPYKFEJ-UHFFFAOYSA-N -1 3 282.097 2.063 40 30 CEEBHM O=C(c1ccco1)C1=C([O-])C(=O)N[C@@H]1c1ccc(F)cc1 ZINC000000808105 361193653 /nfs/dbraw/zinc/19/36/53/361193653.db2.gz GXVYHAMZRIRTLP-GFCCVEGCSA-N -1 3 287.246 2.285 40 30 CEEBHM CC1(C)O[C@H](C=O)[C@@H]2CC(=O)c3c([O-])cccc3[C@]2(C)O1 ZINC000005028861 361330114 /nfs/dbraw/zinc/33/01/14/361330114.db2.gz YPAQTBZRNDBYEC-WNMQOVRZSA-N -1 3 290.315 2.160 40 30 CEEBHM CC[C@@H](/C(=N/[O-])c1cccc(Cl)c1)S(C)(=O)=O ZINC000096524553 394696723 /nfs/dbraw/zinc/69/67/23/394696723.db2.gz RBAIAKKLVCHWIP-GYXQTMOZSA-N -1 3 275.757 2.342 40 30 CEEBHM [O-]c1ccc(/C=N\NC(=S)Nc2ccccc2)nc1 ZINC000056665588 362561825 /nfs/dbraw/zinc/56/18/25/362561825.db2.gz GFLMEFXWINCBTI-NVNXTCNLSA-N -1 3 272.333 2.108 40 30 CEEBHM CC[C@H](/C(=N/[O-])c1ccc(OC)cc1)S(=O)(=O)CC ZINC000096524626 394696611 /nfs/dbraw/zinc/69/66/11/394696611.db2.gz PJQIUGNJOPMQLJ-VEOJIXDASA-N -1 3 285.365 2.087 40 30 CEEBHM COc1cc([O-])c2c(c1)C(=O)C1=C(C2=O)[C@@H](C)O[C@@H](C)C1 ZINC000006480958 277833785 /nfs/dbraw/zinc/83/37/85/277833785.db2.gz RNGGDQGPILKTQU-JGVFFNPUSA-N -1 3 288.299 2.274 40 30 CEEBHM CCN=C([S-])NN=Cc1ccc(Br)o1 ZINC000006843276 343357050 /nfs/dbraw/zinc/35/70/50/343357050.db2.gz MTXPNVWWHFPNSO-VZUCSPMQSA-N -1 3 276.159 2.271 40 30 CEEBHM C#CCOc1c(Br)cc(/C=N/[O-])cc1OC ZINC000109290132 344266737 /nfs/dbraw/zinc/26/67/37/344266737.db2.gz GPHHNZAAVFPCPG-NTUHNPAUSA-N -1 3 284.109 2.278 40 30 CEEBHM C=CCOC(=O)c1cc(Br)cc2nn[n-]c21 ZINC000073633939 363235801 /nfs/dbraw/zinc/23/58/01/363235801.db2.gz WSCFQSVKKZFPQR-UHFFFAOYSA-N -1 3 282.097 2.063 40 30 CEEBHM C=CCOC(=O)c1cc(Br)cc2[n-]nnc21 ZINC000073633939 363235803 /nfs/dbraw/zinc/23/58/03/363235803.db2.gz WSCFQSVKKZFPQR-UHFFFAOYSA-N -1 3 282.097 2.063 40 30 CEEBHM C=CCOC(=O)c1cc(Br)cc2n[n-]nc21 ZINC000073633939 363235807 /nfs/dbraw/zinc/23/58/07/363235807.db2.gz WSCFQSVKKZFPQR-UHFFFAOYSA-N -1 3 282.097 2.063 40 30 CEEBHM CCOC(=O)C=C([O-])C(F)(F)C(F)(F)C(F)(F)F ZINC000100039627 364538803 /nfs/dbraw/zinc/53/88/03/364538803.db2.gz CMGCMFZWEPCGSQ-UHFFFAOYSA-N -1 3 284.127 2.342 40 30 CEEBHM O=C(c1ccco1)C1=C([O-])C(=O)N[C@@H]1c1cccc(F)c1 ZINC000004901622 170038531 /nfs/dbraw/zinc/03/85/31/170038531.db2.gz OPSWHRMTOMYRDP-GFCCVEGCSA-N -1 3 287.246 2.285 40 30 CEEBHM CCCCCCCCSc1nc2c([n-]1)[nH]c(=O)[nH]c2=O ZINC000001574523 520046047 /nfs/dbraw/zinc/04/60/47/520046047.db2.gz OVOOHOJAECZPTF-UHFFFAOYSA-N -1 3 296.396 2.392 40 30 CEEBHM O=C1CSC(=S)N1/N=C/c1cc(Cl)ccc1[O-] ZINC000016925890 361499868 /nfs/dbraw/zinc/49/98/68/361499868.db2.gz VSNWSTIIJWEGDW-UUILKARUSA-N -1 3 286.765 2.240 40 30 CEEBHM CCS(=O)(=O)[C@H](C)/C(=N/[O-])c1cccc(Cl)c1 ZINC000096524514 394696731 /nfs/dbraw/zinc/69/67/31/394696731.db2.gz FCKKGIGQXCOIGG-KXVPCBDSSA-N -1 3 275.757 2.342 40 30 CEEBHM [O-]c1ccc(/C=N/NC(=S)Nc2ccccc2)nc1 ZINC000006514399 170208922 /nfs/dbraw/zinc/20/89/22/170208922.db2.gz GFLMEFXWINCBTI-OVCLIPMQSA-N -1 3 272.333 2.108 40 30 CEEBHM Cc1cc(=O)[n-]c(NN=Cc2ccc(N3CCCC3)cc2)n1 ZINC000036843669 278623416 /nfs/dbraw/zinc/62/34/16/278623416.db2.gz XQAYUKRWWGLPOE-GZTJUZNOSA-N -1 3 297.362 2.125 40 30 CEEBHM O=C1C=C(NCc2ccccc2)C(=O)c2cccc([O-])c21 ZINC000100253473 230391718 /nfs/dbraw/zinc/39/17/18/230391718.db2.gz ZGXJYIJRVRDNDD-UHFFFAOYSA-N -1 3 279.295 2.445 40 30 CEEBHM C=CC[C@]1(/C(=C/CC)CCC)C(=O)[N-]C(=O)N=C1N ZINC000031688004 361717739 /nfs/dbraw/zinc/71/77/39/361717739.db2.gz NPKKIHBGSHEGJF-DNGMOHDESA-N -1 3 263.341 2.292 40 30 CEEBHM CC[C@@H](/C(=N/[O-])c1ccccc1)S(=O)(=O)CC ZINC000096524589 256732487 /nfs/dbraw/zinc/73/24/87/256732487.db2.gz ROEHVSHJQLLRHR-UMAGAQSHSA-N -1 3 255.339 2.078 40 30 CEEBHM COc1cc([O-])c2c(c1)C(=O)C1=C(C2=O)[C@H](C)O[C@@H](C)C1 ZINC000001611095 277385952 /nfs/dbraw/zinc/38/59/52/277385952.db2.gz RNGGDQGPILKTQU-YUMQZZPRSA-N -1 3 288.299 2.274 40 30 CEEBHM CC1(C)O[C@@H](C=O)[C@@H]2CC(=O)c3c([O-])cccc3[C@]2(C)O1 ZINC000005028862 278417653 /nfs/dbraw/zinc/41/76/53/278417653.db2.gz YPAQTBZRNDBYEC-NKFCBESUSA-N -1 3 290.315 2.160 40 30 CEEBHM CC[C@H](/C(=N/[O-])c1ccccc1C)S(=O)(=O)CC ZINC000096524616 394696734 /nfs/dbraw/zinc/69/67/34/394696734.db2.gz AMYDENHVBVLCAL-VEOJIXDASA-N -1 3 269.366 2.387 40 30 CEEBHM O=C(c1ccco1)C1=C([O-])C(=O)N[C@H]1c1cccc(F)c1 ZINC000004901629 170038534 /nfs/dbraw/zinc/03/85/34/170038534.db2.gz OPSWHRMTOMYRDP-LBPRGKRZSA-N -1 3 287.246 2.285 40 30 CEEBHM CC[C@H](/C(=N/[O-])c1ccc(C)cc1)S(=O)(=O)CC ZINC000096524608 394696554 /nfs/dbraw/zinc/69/65/54/394696554.db2.gz NPVIVYWFQWESJH-VEOJIXDASA-N -1 3 269.366 2.387 40 30 CEEBHM CCC(=O)[N-]/C(=N/C(=O)c1ccccc1)SC ZINC000255189054 400316588 /nfs/dbraw/zinc/31/65/88/400316588.db2.gz NKKGBMYBNAJAQU-UHFFFAOYSA-N -1 3 250.323 2.072 40 30 CEEBHM CCOC(=O)C([O-])=C(C#N)c1cccc(Cl)c1 ZINC000041321613 362029982 /nfs/dbraw/zinc/02/99/82/362029982.db2.gz QUFNXWLCJNRBFC-SNVBAGLBSA-N -1 3 251.669 2.079 40 30 CEEBHM O=C1[N-]c2c(cc(F)cc2F)C1=NNc1cccnc1 ZINC000223752232 280302646 /nfs/dbraw/zinc/30/26/46/280302646.db2.gz GHYJRORNBFIDOZ-UHFFFAOYSA-N -1 3 274.230 2.128 40 30 CEEBHM CC1(C)Oc2ccc3ccc(=O)oc3c2C(=C[O-])C1=O ZINC000103918402 364669967 /nfs/dbraw/zinc/66/99/67/364669967.db2.gz PKZPZORLDZRVPS-VQHVLOKHSA-N -1 3 272.256 2.432 40 30 CEEBHM CC1(C)Oc2ccc3ccc(=O)oc3c2C(C=O)=C1[O-] ZINC000103918402 364669976 /nfs/dbraw/zinc/66/99/76/364669976.db2.gz PKZPZORLDZRVPS-VQHVLOKHSA-N -1 3 272.256 2.432 40 30 CEEBHM Cc1cc(=O)[n-]c(N=NC2CCCc3ccccc32)n1 ZINC000018126774 394468312 /nfs/dbraw/zinc/46/83/12/394468312.db2.gz NJGSBSAMCREAGJ-QGOAFFKASA-N -1 3 268.320 2.231 40 30 CEEBHM C[N+](=C/c1ccccc1[O-])/N=C/c1ccccc1O ZINC000001713911 361218693 /nfs/dbraw/zinc/21/86/93/361218693.db2.gz DLPADRDTOLCJAD-UHFFFAOYSA-O -1 3 255.297 2.193 40 30 CEEBHM C[N+](=C/c1ccccc1[O-])/N=C/c1ccccc1[O-] ZINC000001713911 361218698 /nfs/dbraw/zinc/21/86/98/361218698.db2.gz DLPADRDTOLCJAD-UHFFFAOYSA-O -1 3 255.297 2.193 40 30 CEEBHM CCC(N=Nc1nc(C)cc(=O)[n-]1)c1ccccc1 ZINC000020754155 171271766 /nfs/dbraw/zinc/27/17/66/171271766.db2.gz ZOILTQMUBLPZCY-SFQUDFHCSA-N -1 3 256.309 2.305 40 30 CEEBHM CC[C@H](/C(=N/[O-])c1cccc(C)c1)S(=O)(=O)CC ZINC000096524620 394696620 /nfs/dbraw/zinc/69/66/20/394696620.db2.gz XHRSDRMCXRDWAT-VEOJIXDASA-N -1 3 269.366 2.387 40 30 CEEBHM Cc1cc([O-])[nH]c(=O)c1C(=O)C=Cc1ccccc1 ZINC000004878961 170035917 /nfs/dbraw/zinc/03/59/17/170035917.db2.gz AERVWHPEQNPOSK-FPLPWBNLSA-N -1 3 255.273 2.285 40 30 CEEBHM N#Cc1cc(N)ccc1Sc1nnc(C(F)(F)F)[n-]1 ZINC000078406703 177338785 /nfs/dbraw/zinc/33/87/85/177338785.db2.gz XZHUIZLNBAPIKM-UHFFFAOYSA-N -1 3 285.254 2.429 40 30 CEEBHM N#Cc1cc(N)ccc1Sc1nc(C(F)(F)F)n[n-]1 ZINC000078406703 177338786 /nfs/dbraw/zinc/33/87/86/177338786.db2.gz XZHUIZLNBAPIKM-UHFFFAOYSA-N -1 3 285.254 2.429 40 30 CEEBHM Cc1[n-]oc(=O)c1NNc1ccccc1Br ZINC000104288003 364691078 /nfs/dbraw/zinc/69/10/78/364691078.db2.gz IWOPRWHVJRLWBC-YRKODCDWSA-N -1 3 284.113 2.351 40 30 CEEBHM C=CCN1CCC(c2cc(=O)n3[n-]c(C)cc3n2)CC1 ZINC000257270583 190024079 /nfs/dbraw/zinc/02/40/79/190024079.db2.gz MUVFIZXAHVKTCI-UHFFFAOYSA-N -1 3 272.352 2.109 40 30 CEEBHM O=[N+]([O-])c1ccc(S(=O)(=O)[N-]N=C2CCCCC2)cc1 ZINC000004409376 361316080 /nfs/dbraw/zinc/31/60/80/361316080.db2.gz KVTUOEDVLCFCHU-UHFFFAOYSA-N -1 3 297.336 2.193 40 30 CEEBHM CCOc1cc(I)cc(C#N)c1[O-] ZINC000225290764 370290164 /nfs/dbraw/zinc/29/01/64/370290164.db2.gz CYPJVPLXGJYDOH-UHFFFAOYSA-N -1 3 289.072 2.267 40 30 CEEBHM CC[C@@H](/C(=N/[O-])c1ccc(C)cc1)S(=O)(=O)CC ZINC000096524607 394696516 /nfs/dbraw/zinc/69/65/16/394696516.db2.gz NPVIVYWFQWESJH-FWJVZWRSSA-N -1 3 269.366 2.387 40 30 CEEBHM CS(=O)(=O)[N-]c1ccccc1/C(=N/O)c1ccccc1 ZINC000005260083 170080858 /nfs/dbraw/zinc/08/08/58/170080858.db2.gz ZZPYRUYXCLLDOL-CCEZHUSRSA-N -1 3 290.344 2.285 40 30 CEEBHM CCOC(=O)C(C#N)=N[N-]c1ccccc1Br ZINC000005324710 170085957 /nfs/dbraw/zinc/08/59/57/170085957.db2.gz CXFCZOHIEXNOCL-GDNBJRDFSA-N -1 3 296.124 2.304 40 30 CEEBHM CC[C@@H](/C(=N/[O-])c1ccccc1C)S(=O)(=O)CC ZINC000096524615 394696581 /nfs/dbraw/zinc/69/65/81/394696581.db2.gz AMYDENHVBVLCAL-FWJVZWRSSA-N -1 3 269.366 2.387 40 30 CEEBHM COc1cc([O-])c(/C=N\N=C\c2ccco2)c(OC)c1 ZINC000016919167 361498144 /nfs/dbraw/zinc/49/81/44/361498144.db2.gz LSDZUDPKGNMYJX-MICXRRPDSA-N -1 3 274.276 2.455 40 30 CEEBHM C/C(=N/[O-])c1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1 ZINC000004321047 361312086 /nfs/dbraw/zinc/31/20/86/361312086.db2.gz QIAUZMVDMHVOGB-YIKLSBPPSA-N -1 3 296.326 2.196 40 30 CEEBHM O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\c1ccc([O-])cc1 ZINC000006615321 296400159 /nfs/dbraw/zinc/40/01/59/296400159.db2.gz OVGINOXZDDERMH-UHFFFAOYSA-N -1 3 283.243 2.373 40 30 CEEBHM O=C(C=c1nc2c([n-]c1=O)=CC=CN2)c1ccccc1 ZINC000005590794 170116960 /nfs/dbraw/zinc/11/69/60/170116960.db2.gz JJKHTRGCDWIIHK-XFXZXTDPSA-N -1 3 265.272 2.212 40 30 CEEBHM Cc1[n-]oc(=O)c1NNc1ccccc1Br ZINC000073311485 176466201 /nfs/dbraw/zinc/46/62/01/176466201.db2.gz IWOPRWHVJRLWBC-PFDFUCPSSA-N -1 3 284.113 2.351 40 30 CEEBHM Cc1cc(I)cc(C#N)c1[O-] ZINC000225287111 301326357 /nfs/dbraw/zinc/32/63/57/301326357.db2.gz DATMGMNPIUKZCW-UHFFFAOYSA-N -1 3 259.046 2.177 40 30 CEEBHM CCOC(=O)C(Cl)=N[N-]c1cccc([N+](=O)[O-])c1 ZINC000104498139 186007361 /nfs/dbraw/zinc/00/73/61/186007361.db2.gz SXQJFYKQVJQWCV-UKTHLTGXSA-N -1 3 271.660 2.122 40 30 CEEBHM O=C1c2ccccc2C(=O)C1=Cc1c([O-])cc(O)cc1O ZINC000001626627 361212408 /nfs/dbraw/zinc/21/24/08/361212408.db2.gz PCONGAYMHWGQAX-UHFFFAOYSA-N -1 3 282.251 2.266 40 30 CEEBHM COc1cc([O-])c2c(c1)C(=O)C1=C(C2=O)[C@@H](C)O[C@H](C)C1 ZINC000005760719 361334962 /nfs/dbraw/zinc/33/49/62/361334962.db2.gz RNGGDQGPILKTQU-HTQZYQBOSA-N -1 3 288.299 2.274 40 30 CEEBHM CC(=N\[O-])/C(C)=N/N=C(C)/C(C)=N/N=C(C)/C(C)=N/O ZINC000111917676 364768128 /nfs/dbraw/zinc/76/81/28/364768128.db2.gz YLRZBFQAACVSPY-AQEGLSONSA-N -1 3 280.332 2.360 40 30 CEEBHM O=[N+]([O-])c1ccc2c(ccc([O-])c2C=Nc2nc[nH]n2)c1 ZINC000016384186 285146767 /nfs/dbraw/zinc/14/67/67/285146767.db2.gz LGFMWISCSHUTQD-MKMNVTDBSA-N -1 3 283.247 2.322 40 30 CEEBHM O=[N+]([O-])c1ccc2c(ccc([O-])c2C=Nc2nnc[nH]2)c1 ZINC000016384186 285146771 /nfs/dbraw/zinc/14/67/71/285146771.db2.gz LGFMWISCSHUTQD-MKMNVTDBSA-N -1 3 283.247 2.322 40 30 CEEBHM CCOC(=O)C(Cl)=N[N-]c1ccc([N+](=O)[O-])cc1 ZINC000299888647 263254956 /nfs/dbraw/zinc/25/49/56/263254956.db2.gz RPOPSNIZZCCXGW-UHFFFAOYSA-N -1 3 271.660 2.122 40 30 CEEBHM C=CC[C@]1(/C(=C\CC)CCC)C(=O)[N-]C(=O)N=C1N ZINC000001714832 277891681 /nfs/dbraw/zinc/89/16/81/277891681.db2.gz NPKKIHBGSHEGJF-JKEYDSJLSA-N -1 3 263.341 2.292 40 30 CEEBHM CC1(C)O[C@H](C=O)[C@H]2CC(=O)c3c([O-])cccc3[C@]2(C)O1 ZINC000005028863 278418072 /nfs/dbraw/zinc/41/80/72/278418072.db2.gz YPAQTBZRNDBYEC-ZXIHIIQKSA-N -1 3 290.315 2.160 40 30 CEEBHM C#CCOc1ccc(/C=N\[O-])cc1Br ZINC000100250193 527093685 /nfs/dbraw/zinc/09/36/85/527093685.db2.gz XBTSPIQUZWUUHV-GHXNOFRVSA-N -1 3 254.083 2.269 40 30 CEEBHM COc1cc([N-]N=C(C#N)C#N)c(OC)cc1Cl ZINC000001578188 361208960 /nfs/dbraw/zinc/20/89/60/361208960.db2.gz YTCUQJFPFHHJSC-UHFFFAOYSA-N -1 3 264.672 2.172 40 30 CEEBHM CCOC(=O)C(=C[O-])c1ccc(Br)cc1 ZINC000082318385 363764008 /nfs/dbraw/zinc/76/40/08/363764008.db2.gz WQSBIFOIZAHURK-JTQLQIEISA-N -1 3 271.110 2.295 40 30 CEEBHM [O-]c1ccccc1/C=N\NC(=S)NCc1ccccc1 ZINC000016480028 361489105 /nfs/dbraw/zinc/48/91/05/361489105.db2.gz CYPUVZPNMVFDRN-BOPFTXTBSA-N -1 3 285.372 2.390 40 30 CEEBHM CCS(=O)(=O)[C@@H](C)/C(=N/[O-])c1cccc(Cl)c1 ZINC000096524513 394696461 /nfs/dbraw/zinc/69/64/61/394696461.db2.gz FCKKGIGQXCOIGG-WBGQNJONSA-N -1 3 275.757 2.342 40 30 CEEBHM CC1(C)[C@H]2CC[C@]1(C)C(=NNc1nc([O-])cs1)C2 ZINC000012694990 361396456 /nfs/dbraw/zinc/39/64/56/361396456.db2.gz SIEAACZXISTASO-OBSMFSOZSA-N -1 3 265.382 2.408 40 30 CEEBHM COc1cc(/C=N\[O-])cc(Br)c1OC ZINC000013113925 361420012 /nfs/dbraw/zinc/42/00/12/361420012.db2.gz OCNSTQXEEIHAAC-WZUFQYTHSA-N -1 3 260.087 2.274 40 30 CEEBHM Cc1cc(=O)[n-]c(NC(=N)Nc2cccc(Cl)c2C)n1 ZINC000017022799 361502297 /nfs/dbraw/zinc/50/22/97/361502297.db2.gz YJLLFZKPWOOATQ-UHFFFAOYSA-N -1 3 291.742 2.098 40 30 CEEBHM CC[C@@H](/C(=N/[O-])c1cccc(F)c1)S(=O)(=O)CC ZINC000096524613 394696657 /nfs/dbraw/zinc/69/66/57/394696657.db2.gz MFNFDOPUEHZGCX-DLGQCPFBSA-N -1 3 273.329 2.217 40 30 CEEBHM O=c1[nH]c2ncccc2nc1C=C([O-])c1ccccc1 ZINC000005933988 170157893 /nfs/dbraw/zinc/15/78/93/170157893.db2.gz BTHYTCDTQQFLHO-XFXZXTDPSA-N -1 3 265.272 2.212 40 30 CEEBHM CCOC(=O)c1c2c(sc1NC(C)=O)/C(=N/[O-])CCC2 ZINC000100209047 279630332 /nfs/dbraw/zinc/63/03/32/279630332.db2.gz DAPHTXFHHSZCCC-OQLLNIDSSA-N -1 3 296.348 2.398 40 30 CEEBHM C/C(=N/N1CCN(c2ccccn2)CC1)c1ccccc1[O-] ZINC000006492651 361336930 /nfs/dbraw/zinc/33/69/30/361336930.db2.gz LWSMIYVMNWJVDH-RGEXLXHISA-N -1 3 296.374 2.333 40 30 CEEBHM [O-]c1ccccc1/C=N/[C@@H](O)C(Cl)(Cl)Cl ZINC000017004128 361500870 /nfs/dbraw/zinc/50/08/70/361500870.db2.gz BFHOQMGOUMUNLF-XEPABTDDSA-N -1 3 268.527 2.500 40 30 CEEBHM C=CCOc1ccccc1[N-]N=C(Cl)C(=O)OC ZINC000104215711 364687142 /nfs/dbraw/zinc/68/71/42/364687142.db2.gz JQURRSJFIBHYQJ-PTNGSMBKSA-N -1 3 268.700 2.389 40 30 CEEBHM CCOC(CN(C)Cc1ccc(F)cc1/C=N\[O-])OCC ZINC000261829815 371743749 /nfs/dbraw/zinc/74/37/49/371743749.db2.gz SJWHNPUNDBEGGR-MFOYZWKCSA-N -1 3 298.358 2.465 40 30 CEEBHM CC[C@@H](/C(=N/[O-])c1ccc(OC)cc1)S(=O)(=O)CC ZINC000096524625 394696693 /nfs/dbraw/zinc/69/66/93/394696693.db2.gz PJQIUGNJOPMQLJ-FWJVZWRSSA-N -1 3 285.365 2.087 40 30 CEEBHM CCOC(=O)C(Cl)=N[N-]c1cccc([N+](=O)[O-])c1 ZINC000100415212 364545569 /nfs/dbraw/zinc/54/55/69/364545569.db2.gz SXQJFYKQVJQWCV-LCYFTJDESA-N -1 3 271.660 2.122 40 30 CEEBHM CCOC(=O)C(=C[O-])c1ccc(Br)cc1 ZINC000082318386 363763918 /nfs/dbraw/zinc/76/39/18/363763918.db2.gz WQSBIFOIZAHURK-SNVBAGLBSA-N -1 3 271.110 2.295 40 30 CEEBHM C=CCOc1ccccc1[N-]N=C(Cl)C(=O)OC ZINC000104215706 364686952 /nfs/dbraw/zinc/68/69/52/364686952.db2.gz JQURRSJFIBHYQJ-RVDMUPIBSA-N -1 3 268.700 2.389 40 30 CEEBHM C=CCN1C(=O)N/C(=C/c2cc(Cl)ccc2[O-])C1=O ZINC000409144748 375519944 /nfs/dbraw/zinc/51/99/44/375519944.db2.gz GJJDNTGTQRFHHE-JXMROGBWSA-N -1 3 278.695 2.124 40 30 CEEBHM COc1cc(N2CCCC2)c(OC)cc1C=N[O-] ZINC000409098773 256803444 /nfs/dbraw/zinc/80/34/44/256803444.db2.gz PGPRDAITVFQJLB-UHFFFAOYSA-N -1 3 250.298 2.112 40 30 CEEBHM [O-]c1ccccc1C=NNC(=S)NCc1ccccc1 ZINC000254843605 327250314 /nfs/dbraw/zinc/25/03/14/327250314.db2.gz CYPUVZPNMVFDRN-UHFFFAOYSA-N -1 3 285.372 2.390 40 30 CEEBHM CC1(C)O[C@@H](C=O)[C@H]2CC(=O)c3c([O-])cccc3[C@]2(C)O1 ZINC000005028864 361330296 /nfs/dbraw/zinc/33/02/96/361330296.db2.gz YPAQTBZRNDBYEC-HICWGWBUSA-N -1 3 290.315 2.160 40 30 CEEBHM [O-]c1ccccc1/C=N\[C@@H](O)C(Cl)(Cl)Cl ZINC000104152519 364681934 /nfs/dbraw/zinc/68/19/34/364681934.db2.gz BFHOQMGOUMUNLF-ZGJMHTSCSA-N -1 3 268.527 2.500 40 30 CEEBHM CC[C@@H](/C(=N/[O-])c1cccc(C)c1)S(=O)(=O)CC ZINC000096524619 256732199 /nfs/dbraw/zinc/73/21/99/256732199.db2.gz XHRSDRMCXRDWAT-FWJVZWRSSA-N -1 3 269.366 2.387 40 30 CEEBHM C/C(=N/[O-])c1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 ZINC000004321046 361312030 /nfs/dbraw/zinc/31/20/30/361312030.db2.gz QIAUZMVDMHVOGB-UUVVRFTPSA-N -1 3 296.326 2.196 40 30 CEEBHM Cc1c(C#N)c2nc3ccccc3n2c([O-])c1/C=N/O ZINC000003026035 280201220 /nfs/dbraw/zinc/20/12/20/280201220.db2.gz YZCLPLJETGGTIN-FRKPEAEDSA-N -1 3 266.260 2.181 40 30 CEEBHM CC(C)COC[C@H]1C[C@@]2(C[C@H](C)C(=O)C=C2[O-])C(=O)O1 ZINC000003984152 394454377 /nfs/dbraw/zinc/45/43/77/394454377.db2.gz UAMDZKRTLUMYQV-FIXISWKDSA-N -1 3 282.336 2.012 40 30 CEEBHM CC(C)COC[C@H]1C[C@@]2(C[C@H](C)C([O-])=CC2=O)C(=O)O1 ZINC000003984152 394454379 /nfs/dbraw/zinc/45/43/79/394454379.db2.gz UAMDZKRTLUMYQV-FIXISWKDSA-N -1 3 282.336 2.012 40 30 CEEBHM Cc1cc([O-])c2c(c1)C(=O)C=C(Br)C2=O ZINC000001637808 280635530 /nfs/dbraw/zinc/63/55/30/280635530.db2.gz JTXZJKMQLWGQLZ-UHFFFAOYSA-N -1 3 267.078 2.358 40 30 CEEBHM COc1ccc(/C(=N\O)c2ccc(O)cc2[O-])cc1 ZINC000016215787 361485563 /nfs/dbraw/zinc/48/55/63/361485563.db2.gz RCEPKOKPZRTBGS-CCEZHUSRSA-N -1 3 259.261 2.333 40 30 CEEBHM CN(C)Cc1cc(C#N)cc(Br)c1[O-] ZINC000225722966 394469094 /nfs/dbraw/zinc/46/90/94/394469094.db2.gz ZEQCLLDDLVXRED-UHFFFAOYSA-N -1 3 255.115 2.088 40 30 CEEBHM C=CCNCc1cc(Cl)c(OCC(=O)[O-])c(OCC)c1 ZINC000062717109 394570643 /nfs/dbraw/zinc/57/06/43/394570643.db2.gz NQPGGSVTYQRDGF-UHFFFAOYSA-N -1 3 299.754 2.478 40 30 CEEBHM O=C(c1ccco1)C1=C([O-])C(=O)N[C@H]1c1ccccc1F ZINC000004901641 170038578 /nfs/dbraw/zinc/03/85/78/170038578.db2.gz SOLISFVLDGSKFO-LBPRGKRZSA-N -1 3 287.246 2.285 40 30 CEEBHM CCCCCCCSc1nc2c([n-]1)[nH]c(=O)[nH]c2=O ZINC000001574522 520066251 /nfs/dbraw/zinc/06/62/51/520066251.db2.gz JTVLGYIEMWWNRW-UHFFFAOYSA-N -1 3 282.369 2.002 40 30 CEEBHM CCCCCCCCC(=O)Nc1nc2ncnc-2c(O)[n-]1 ZINC000001726289 519973692 /nfs/dbraw/zinc/97/36/92/519973692.db2.gz WBATYMKYKFQBNU-UHFFFAOYSA-N -1 3 291.355 2.335 40 30 CEEBHM NC(=O)COc1ccc(/C=N/c2ccc([O-])cc2)cc1 ZINC000166330112 344475743 /nfs/dbraw/zinc/47/57/43/344475743.db2.gz IUEKLNRKBIIKFW-RQZCQDPDSA-N -1 3 270.288 2.007 40 30 CEEBHM O=C(N[O-])[C@H]1Cc2ccccc2N1c1ccccc1 ZINC000217595973 370198371 /nfs/dbraw/zinc/19/83/71/370198371.db2.gz FKRVZQUZSVSWKE-CQSZACIVSA-N -1 3 254.289 2.255 40 30 CEEBHM C/C(=N\NC(N)=S)c1cc(C(C)(C)C)ccc1[O-] ZINC000005480178 170103678 /nfs/dbraw/zinc/10/36/78/170103678.db2.gz WHDXWWSOGAAXKG-OVCLIPMQSA-N -1 3 265.382 2.247 40 30 CEEBHM O=C(C=C([O-])C=Cc1ccccc1O)C(F)(F)F ZINC000100316307 364544221 /nfs/dbraw/zinc/54/42/21/364544221.db2.gz VLWSGCOTAOYGAA-AATRIKPKSA-N -1 3 258.195 2.496 40 30 CEEBHM [O-]c1ccccc1/C=N\NC(=S)NNc1ccccc1 ZINC000408723544 260029198 /nfs/dbraw/zinc/02/91/98/260029198.db2.gz ZCVNWLAFNPWEBQ-GDNBJRDFSA-N -1 3 286.360 2.217 40 30 CEEBHM Nc1nonc1/N=C/c1c([O-])ccc2ccccc21 ZINC000001439621 361206000 /nfs/dbraw/zinc/20/60/00/361206000.db2.gz KXBJUFNADYAYCO-VIZOYTHASA-N -1 3 254.249 2.261 40 30 CEEBHM CC(C)=C/C(C)=N/[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000016969759 361499452 /nfs/dbraw/zinc/49/94/52/361499452.db2.gz KYVRWYPXDJKFRK-JLHYYAGUSA-N -1 3 297.336 2.215 40 30 CEEBHM CC(C)(C)C(=O)NC(=S)[N-]c1ccccc1C#N ZINC000059181206 362646565 /nfs/dbraw/zinc/64/65/65/362646565.db2.gz MHGRKHCYYQKICF-UHFFFAOYSA-N -1 3 261.350 2.417 40 30 CEEBHM CC(C)=C/C(C)=N\[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004523314 361319415 /nfs/dbraw/zinc/31/94/15/361319415.db2.gz KYVRWYPXDJKFRK-RAXLEYEMSA-N -1 3 297.336 2.215 40 30 CEEBHM COc1cc([O-])c(/C=N/N=C\c2ccco2)c(OC)c1 ZINC000016919162 361498383 /nfs/dbraw/zinc/49/83/83/361498383.db2.gz LSDZUDPKGNMYJX-IZKYPSLPSA-N -1 3 274.276 2.455 40 30 CEEBHM CC[C@H](/C(=N/[O-])c1ccccc1)S(=O)(=O)CC ZINC000096524590 394696697 /nfs/dbraw/zinc/69/66/97/394696697.db2.gz ROEHVSHJQLLRHR-GXZRWPEMSA-N -1 3 255.339 2.078 40 30 CEEBHM O=C1CSC(=S)N1/N=C\c1cc(Cl)ccc1[O-] ZINC000005080394 170065009 /nfs/dbraw/zinc/06/50/09/170065009.db2.gz VSNWSTIIJWEGDW-QCDXTXTGSA-N -1 3 286.765 2.240 40 30 CEEBHM S=C(Nc1n[nH]c(=S)[n-]1)Nc1ccccc1 ZINC000006896694 170254141 /nfs/dbraw/zinc/25/41/41/170254141.db2.gz QDBSDUIAMHTIPR-UHFFFAOYSA-N -1 3 251.340 2.497 40 30 CEEBHM N#Cc1ccc(Sc2nnc(C(F)(F)F)[n-]2)c(N)c1 ZINC000078406743 177339067 /nfs/dbraw/zinc/33/90/67/177339067.db2.gz SRNVHXBECPSMSE-UHFFFAOYSA-N -1 3 285.254 2.429 40 30 CEEBHM N#Cc1ccc(Sc2nc(C(F)(F)F)n[n-]2)c(N)c1 ZINC000078406743 177339068 /nfs/dbraw/zinc/33/90/68/177339068.db2.gz SRNVHXBECPSMSE-UHFFFAOYSA-N -1 3 285.254 2.429 40 30 CEEBHM CC(C)COC[C@H]1C[C@@]2(C[C@@H](C)C(=O)C=C2[O-])C(=O)O1 ZINC000000526167 394450702 /nfs/dbraw/zinc/45/07/02/394450702.db2.gz UAMDZKRTLUMYQV-UEKVPHQBSA-N -1 3 282.336 2.012 40 30 CEEBHM CC(C)COC[C@H]1C[C@@]2(C[C@@H](C)C([O-])=CC2=O)C(=O)O1 ZINC000000526167 394450709 /nfs/dbraw/zinc/45/07/09/394450709.db2.gz UAMDZKRTLUMYQV-UEKVPHQBSA-N -1 3 282.336 2.012 40 30 CEEBHM C=CCNCc1cc(Cl)c(OCC(=O)[O-])c(OC)c1 ZINC000062717115 394570859 /nfs/dbraw/zinc/57/08/59/394570859.db2.gz QVBNXSFKUXIJAI-UHFFFAOYSA-N -1 3 285.727 2.088 40 30 CEEBHM O=[N+]([O-])c1ccc(N=NCc2cc(Cl)ccc2[O-])nc1 ZINC000004801918 170019005 /nfs/dbraw/zinc/01/90/05/170019005.db2.gz CDWXJSZGBVSYHO-UUASQNMZSA-N -1 3 292.682 2.217 40 30 CEEBHM COc1cc([O-])c2c(c1)C(=O)C1=C(C2=O)[C@H](C)O[C@H](C)C1 ZINC000013459496 277386016 /nfs/dbraw/zinc/38/60/16/277386016.db2.gz RNGGDQGPILKTQU-SFYZADRCSA-N -1 3 288.299 2.274 40 30 CEEBHM CC(C)(CO)/N=C/c1cc(Br)ccc1[O-] ZINC000018066590 361513849 /nfs/dbraw/zinc/51/38/49/361513849.db2.gz AUPWOMNTJBYEBQ-AWNIVKPZSA-N -1 3 272.142 2.345 40 30 CEEBHM CCC(=O)NC(=S)[N-]c1sc(C)c(C)c1C#N ZINC000014257823 361455301 /nfs/dbraw/zinc/45/53/01/361455301.db2.gz CQCHQVJHXIGXEO-UHFFFAOYSA-N -1 3 267.379 2.460 40 30 CEEBHM COc1ccc(/C=N/[O-])cc1OCc1cccnc1 ZINC000216843882 394452954 /nfs/dbraw/zinc/45/29/54/394452954.db2.gz ZUNUCRULYJHNOP-CXUHLZMHSA-N -1 3 258.277 2.477 40 30 CEEBHM NC(=O)COc1ccc(/C=N\c2ccccc2[O-])cc1 ZINC000408910690 395303012 /nfs/dbraw/zinc/30/30/12/395303012.db2.gz XRBSVXNYOIYZIX-MFOYZWKCSA-N -1 3 270.288 2.007 40 30 CEEBHM O=C(c1ccco1)C1=C([O-])C(=O)N[C@@H]1c1ccccc1F ZINC000004901635 170038571 /nfs/dbraw/zinc/03/85/71/170038571.db2.gz SOLISFVLDGSKFO-GFCCVEGCSA-N -1 3 287.246 2.285 40 30 CEEBHM