smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2o1 ZINC000000814708 355921991 /nfs/dbraw/zinc/92/19/91/355921991.db2.gz HFCHLMFHMMEKAX-UHFFFAOYSA-N -1 1 290.300 1.922 40 0 CDABMM Nc1ccc(S(=O)(=O)Nc2ncc(C(=O)[O-])s2)cc1 ZINC000001667531 355945298 /nfs/dbraw/zinc/94/52/98/355945298.db2.gz UVWBGXXTQBAIOZ-UHFFFAOYSA-N -1 1 299.333 1.224 40 0 CDABMM CCC1(C[C@@H](C)c2ccccc2)C(=O)[N-]C(=O)NC1=O ZINC000001752422 355950534 /nfs/dbraw/zinc/95/05/34/355950534.db2.gz NAHDGDDBXGNFMI-SNVBAGLBSA-N -1 1 274.320 1.943 40 0 CDABMM CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccncc2)cc1 ZINC000048689043 373979121 /nfs/dbraw/zinc/97/91/21/373979121.db2.gz RLYPUVKOMAUEFI-UHFFFAOYSA-N -1 1 291.332 1.242 40 0 CDABMM CCOC(=O)c1nc(COc2ccc(F)cc2F)n[n-]1 ZINC000085385950 390638818 /nfs/dbraw/zinc/63/88/18/390638818.db2.gz BOBISQSVXTWRGH-UHFFFAOYSA-N -1 1 283.234 1.839 40 0 CDABMM CCOC(=O)c1n[n-]c(COc2ccc(F)cc2F)n1 ZINC000085385950 390638829 /nfs/dbraw/zinc/63/88/29/390638829.db2.gz BOBISQSVXTWRGH-UHFFFAOYSA-N -1 1 283.234 1.839 40 0 CDABMM O=C([O-])[C@@H]1Cc2nc[nH]c2[C@H](c2ccccc2Cl)N1 ZINC000005728970 170133962 /nfs/dbraw/zinc/13/39/62/170133962.db2.gz VPFAMVMZJHWLJH-QWRGUYRKSA-N -1 1 277.711 1.751 40 0 CDABMM COc1ccccc1[C@H]1N[C@@H](C(=O)[O-])Cc2nc[nH]c21 ZINC000005817972 170143262 /nfs/dbraw/zinc/14/32/62/170143262.db2.gz BLUBUPXNKWMIDX-ZYHUDNBSSA-N -1 1 273.292 1.107 40 0 CDABMM CCC(=O)[C@@H]1CCCCN1C(=O)c1ncccc1[O-] ZINC000133739666 366101753 /nfs/dbraw/zinc/10/17/53/366101753.db2.gz PEIHLPCNWSJSOU-JTQLQIEISA-N -1 1 262.309 1.761 40 0 CDABMM O=C([O-])[C@H]1Cc2nc[nH]c2[C@H](c2cccc(Cl)c2)N1 ZINC000005818925 304205865 /nfs/dbraw/zinc/20/58/65/304205865.db2.gz BIDMUIBVIOSXBB-MNOVXSKESA-N -1 1 277.711 1.751 40 0 CDABMM C[C@H](NC(=O)c1cc(F)ccc1[O-])C(=O)N1CCCCC1 ZINC000080003504 256770415 /nfs/dbraw/zinc/77/04/15/256770415.db2.gz YIMGTCWPLUJTHV-JTQLQIEISA-N -1 1 294.326 1.662 40 0 CDABMM Cc1csc(NC(=O)CSc2nccc(=O)[n-]2)n1 ZINC000009143442 170364794 /nfs/dbraw/zinc/36/47/94/170364794.db2.gz CGEMORZRSWMVIS-UHFFFAOYSA-N -1 1 282.350 1.678 40 0 CDABMM CCn1nc(C)cc1CN1CCC(CC(=O)[O-])CC1 ZINC000012398827 170485014 /nfs/dbraw/zinc/48/50/14/170485014.db2.gz UEQKRAJOVKUJHN-UHFFFAOYSA-N -1 1 265.357 1.898 40 0 CDABMM CC[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)CCC(=O)[O-] ZINC000008300508 568584399 /nfs/dbraw/zinc/58/43/99/568584399.db2.gz BLQYXAPSRZEXPO-SDDRHHMPSA-N -1 1 268.357 1.088 40 0 biogenic,in-vitro CDABMM CCCCc1c(O)c2c(=O)nc(C)[n-]c2oc1=O ZINC000104238344 358953514 /nfs/dbraw/zinc/95/35/14/358953514.db2.gz MQAKLVSVHALHKB-UHFFFAOYSA-N -1 1 250.254 1.645 40 0 CDABMM COCCOc1cc([O-])c(C=O)cc1Br ZINC000072219740 390623172 /nfs/dbraw/zinc/62/31/72/390623172.db2.gz UZXUNJQZQMBGAI-UHFFFAOYSA-N -1 1 275.098 1.992 40 0 CDABMM Cc1ccc([C@@H]2N[C@H](C(=O)[O-])Cc3nc[nH]c32)c(C)c1 ZINC000005066931 391722999 /nfs/dbraw/zinc/72/29/99/391722999.db2.gz BOJXSBWQQAVNHJ-STQMWFEESA-N -1 1 271.320 1.715 40 0 CDABMM Cc1cccc([C@@H]2N[C@@H](C(=O)[O-])Cc3nc[nH]c32)c1 ZINC000005818514 170143747 /nfs/dbraw/zinc/14/37/47/170143747.db2.gz BTGPLKVLZKCBQX-NEPJUHHUSA-N -1 1 257.293 1.406 40 0 CDABMM O=c1ccn(Cc2nn[n-]n2)c2c1cccc2C(F)(F)F ZINC000040175733 174201513 /nfs/dbraw/zinc/20/15/13/174201513.db2.gz DCJHNQBXZNNZEV-UHFFFAOYSA-N -1 1 295.224 1.582 40 0 CDABMM O=C(N[C@@H]1CCC[C@H]2OCC[C@H]21)c1ncccc1[O-] ZINC000230309670 374034421 /nfs/dbraw/zinc/03/44/21/374034421.db2.gz WHMSCNYQUIFGIN-HOSYDEDBSA-N -1 1 262.309 1.475 40 0 CDABMM CCc1nc2c(c(=O)[n-]1)OCCN(Cc1ccco1)C2 ZINC000306137585 374970026 /nfs/dbraw/zinc/97/00/26/374970026.db2.gz RAPSHJSSQOFCRQ-UHFFFAOYSA-N -1 1 275.308 1.732 40 0 CDABMM O=C([O-])[C@@H]1CCN(Cc2cn3cc(F)ccc3n2)C1 ZINC000096516209 390534641 /nfs/dbraw/zinc/53/46/41/390534641.db2.gz GPCIBWDSTXBAQO-SECBINFHSA-N -1 1 263.272 1.380 40 0 CDABMM O=S(=O)([O-])c1cnccc1NCc1ccccc1 ZINC000072210681 390617940 /nfs/dbraw/zinc/61/79/40/390617940.db2.gz TUONILBALZKKPW-UHFFFAOYSA-N -1 1 264.306 1.940 40 0 CDABMM CCOc1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3[nH]cnc32)cc1 ZINC000005817656 170143682 /nfs/dbraw/zinc/14/36/82/170143682.db2.gz UHZXRSLLKCZJLZ-OLZOCXBDSA-N -1 1 287.319 1.497 40 0 CDABMM CCOc1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3nc[nH]c32)cc1 ZINC000005817656 170143683 /nfs/dbraw/zinc/14/36/83/170143683.db2.gz UHZXRSLLKCZJLZ-OLZOCXBDSA-N -1 1 287.319 1.497 40 0 CDABMM CCOc1ccccc1[C@H]1N[C@@H](C(=O)[O-])Cc2nc[nH]c21 ZINC000071643661 176239782 /nfs/dbraw/zinc/23/97/82/176239782.db2.gz MUGUBLVQTVJECG-DGCLKSJQSA-N -1 1 287.319 1.497 40 0 CDABMM CC(C)Oc1ccccc1/C=C1\NC(=S)[N-]C1=O ZINC000012401658 326832098 /nfs/dbraw/zinc/83/20/98/326832098.db2.gz XVVIPTXGEJBWOA-YFHOEESVSA-N -1 1 262.334 1.819 40 0 CDABMM O=C([O-])[C@@H]1CCN(Cc2cn3cc(Cl)ccc3n2)C1 ZINC000062134533 363015623 /nfs/dbraw/zinc/01/56/23/363015623.db2.gz FAJJMJFXRUOHAU-SECBINFHSA-N -1 1 279.727 1.894 40 0 CDABMM [O-][n+]1ccc(CC([O-])(C(F)(F)F)C(F)(F)F)cc1 ZINC000001623583 355943165 /nfs/dbraw/zinc/94/31/65/355943165.db2.gz SCDWMHKDJGZCQZ-UHFFFAOYSA-N -1 1 275.148 1.718 40 0 CDABMM O=C([O-])[C@@H]1Cc2nc[nH]c2[C@@H](c2ccccc2Cl)N1 ZINC000005728968 304151284 /nfs/dbraw/zinc/15/12/84/304151284.db2.gz VPFAMVMZJHWLJH-WDEREUQCSA-N -1 1 277.711 1.751 40 0 CDABMM CC(=O)N1CCC(NC(=O)c2cc(Cl)ccc2[O-])CC1 ZINC000045592006 175381866 /nfs/dbraw/zinc/38/18/66/175381866.db2.gz IPHRLUUMLMXIQT-UHFFFAOYSA-N -1 1 296.754 1.786 40 0 CDABMM CCn1c(CNC(=O)c2ccc(C)nc2)n[n-]c1=S ZINC000078496554 177347013 /nfs/dbraw/zinc/34/70/13/177347013.db2.gz RHWQKHBNMCIXTR-UHFFFAOYSA-N -1 1 277.353 1.594 40 0 CDABMM COC(=O)c1[n-]cnc1C(=O)Nc1ccc(C)cc1 ZINC000095116813 695246282 /nfs/dbraw/zinc/24/62/82/695246282.db2.gz RBBLJCLHTHKJHF-UHFFFAOYSA-N -1 1 259.265 1.757 40 0 CDABMM CC(C)N(C[C@@H](C)O)C(=O)c1ccc([O-])cc1F ZINC000165268842 342060020 /nfs/dbraw/zinc/06/00/20/342060020.db2.gz VKQWBOXAQTXAEG-SECBINFHSA-N -1 1 255.289 1.763 40 0 CDABMM Cc1ccc([C@@H]2C(C(=O)[O-])C(C)=Nc3ncnn32)cc1 ZINC000020153994 356527719 /nfs/dbraw/zinc/52/77/19/356527719.db2.gz PIQFASCVLGKQAV-GFCCVEGCSA-N -1 1 270.292 1.960 40 0 CDABMM CC(C)(C)OC(=O)N1CCc2nc[nH]c2[C@H]1C(=O)[O-] ZINC000091303725 358509598 /nfs/dbraw/zinc/50/95/98/358509598.db2.gz QSIMQYFAMRGECB-VIFPVBQESA-N -1 1 267.285 1.329 40 0 CDABMM Cc1nnc(SC(=Cc2ccc(N(C)C)o2)C(=O)[O-])[nH]1 ZINC000409192003 363959755 /nfs/dbraw/zinc/95/97/55/363959755.db2.gz SDHUQUVMHNNKSG-TWGQIWQCSA-N -1 1 294.336 1.990 40 0 CDABMM Cc1nc(SC(=Cc2ccc(N(C)C)o2)C(=O)[O-])n[nH]1 ZINC000409192003 363959758 /nfs/dbraw/zinc/95/97/58/363959758.db2.gz SDHUQUVMHNNKSG-TWGQIWQCSA-N -1 1 294.336 1.990 40 0 CDABMM C[C@H](NC(=O)c1ccc([O-])cc1F)[C@@H]1CCOC1 ZINC000164085733 367268172 /nfs/dbraw/zinc/26/81/72/367268172.db2.gz YZNMOMNIQPTZJC-DTWKUNHWSA-N -1 1 253.273 1.686 40 0 CDABMM CCOC(OCC)c1nc[n-]c(=O)c1Br ZINC000225735344 375193533 /nfs/dbraw/zinc/19/35/33/375193533.db2.gz RPZUUHZKPLLMEI-UHFFFAOYSA-N -1 1 277.118 1.604 40 0 CDABMM CCn1nccc1CNCc1ccccc1C(=O)[O-] ZINC000256049457 190002546 /nfs/dbraw/zinc/00/25/46/190002546.db2.gz AAALXSMNQULZDN-UHFFFAOYSA-N -1 1 259.309 1.891 40 0 CDABMM CN(CCO)Cc1ccc(-c2ccccc2C(=O)[O-])cn1 ZINC000257328154 190034986 /nfs/dbraw/zinc/03/49/86/190034986.db2.gz XEKLIKCVDQNYPP-UHFFFAOYSA-N -1 1 286.331 1.871 40 0 CDABMM COc1ccccc1[C@H]1N[C@H](C(=O)[O-])Cc2nc[nH]c21 ZINC000005817973 378215320 /nfs/dbraw/zinc/21/53/20/378215320.db2.gz BLUBUPXNKWMIDX-CMPLNLGQSA-N -1 1 273.292 1.107 40 0 CDABMM O=C1[N-]C(=S)NC1=Cc1cccn1-c1ccccc1 ZINC000005900078 170152440 /nfs/dbraw/zinc/15/24/40/170152440.db2.gz NTXWKTGSXREADT-FMIVXFBMSA-N -1 1 269.329 1.823 40 0 CDABMM NC(=O)Cc1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000013849621 356361573 /nfs/dbraw/zinc/36/15/73/356361573.db2.gz RAOQYTOENYWVGE-UHFFFAOYSA-N -1 1 290.344 1.515 40 0 CDABMM Nc1cc(C2CC2)nn1-c1nc2c(c(=O)[n-]1)CCC2 ZINC000038575642 376853457 /nfs/dbraw/zinc/85/34/57/376853457.db2.gz XVFCSZZLLFXGCY-UHFFFAOYSA-N -1 1 257.297 1.316 40 0 CDABMM O=C([O-])[C@H]1Cc2nc[nH]c2[C@H](c2ccccc2Cl)N1 ZINC000005728969 304205746 /nfs/dbraw/zinc/20/57/46/304205746.db2.gz VPFAMVMZJHWLJH-MNOVXSKESA-N -1 1 277.711 1.751 40 0 CDABMM CC(C)c1cc(=O)[n-]c(-n2nc(C3CC3)cc2N)n1 ZINC000038575655 275731345 /nfs/dbraw/zinc/73/13/45/275731345.db2.gz MELQOYGGHHOCRP-UHFFFAOYSA-N -1 1 259.313 1.951 40 0 CDABMM Cn1[n-]cc2/c(=N\C(=O)[C@H]3C[C@H]3c3cccnc3)ccnc1-2 ZINC000585080476 342494136 /nfs/dbraw/zinc/49/41/36/342494136.db2.gz YIJLGFOFHKSTDL-ZGNYSXHWSA-N -1 1 293.330 1.479 40 0 CDABMM CN1C(=O)N/C(=C/c2ccc([O-])c(Cl)c2)C1=O ZINC000008091569 342354085 /nfs/dbraw/zinc/35/40/85/342354085.db2.gz PFXFXXWTWIYDKJ-VMPITWQZSA-N -1 1 252.657 1.568 40 0 CDABMM Cc1nc(N2CCCCC2)[n-]c(=O)c1CN(C)N=O ZINC000017047356 356453117 /nfs/dbraw/zinc/45/31/17/356453117.db2.gz VTYOEEZRDCJLPT-UHFFFAOYSA-N -1 1 265.317 1.182 40 0 CDABMM CCOC(=O)c1cnc(-c2ccc(Cl)c(N)c2)[n-]c1=O ZINC000225404155 359586766 /nfs/dbraw/zinc/58/67/66/359586766.db2.gz LETCXIJNXHDPTF-UHFFFAOYSA-N -1 1 293.710 1.849 40 0 CDABMM CCOC(=O)c1nnc(CNC(=O)OC(C)(C)C)[n-]1 ZINC000038921291 174159603 /nfs/dbraw/zinc/15/96/03/174159603.db2.gz BTQTUIKXCHFDSR-UHFFFAOYSA-N -1 1 270.289 1.006 40 0 CDABMM CCOC(=O)c1nc(CNC(=O)OC(C)(C)C)n[n-]1 ZINC000038921291 174159604 /nfs/dbraw/zinc/15/96/04/174159604.db2.gz BTQTUIKXCHFDSR-UHFFFAOYSA-N -1 1 270.289 1.006 40 0 CDABMM CCOC(=O)c1n[n-]c(CNC(=O)OC(C)(C)C)n1 ZINC000038921291 174159605 /nfs/dbraw/zinc/15/96/05/174159605.db2.gz BTQTUIKXCHFDSR-UHFFFAOYSA-N -1 1 270.289 1.006 40 0 CDABMM COC[C@@H](NC(=O)c1c([O-])cccc1F)C(C)C ZINC000225398683 482831298 /nfs/dbraw/zinc/83/12/98/482831298.db2.gz OKHTZDZYAXZGHN-SNVBAGLBSA-N -1 1 255.289 1.932 40 0 CDABMM CS(=O)(=O)c1cn[n-]c1[C@H]1CCCN1C1CCOCC1 ZINC000072388590 357832249 /nfs/dbraw/zinc/83/22/49/357832249.db2.gz WYRSZXNMWKIRBH-LLVKDONJSA-N -1 1 299.396 1.129 40 0 CDABMM CS(=O)(=O)c1c[n-]nc1[C@H]1CCCN1C1CCOCC1 ZINC000072388590 357832252 /nfs/dbraw/zinc/83/22/52/357832252.db2.gz WYRSZXNMWKIRBH-LLVKDONJSA-N -1 1 299.396 1.129 40 0 CDABMM CCOC(=O)C(C(C)=O)=C([O-])c1ccccc1F ZINC000100344287 358827971 /nfs/dbraw/zinc/82/79/71/358827971.db2.gz VVIOQRLTYLWVBO-NSHDSACASA-N -1 1 252.241 1.777 40 0 CDABMM O=C1[N-]C(=S)NC1=Cc1cc(Cl)ccc1O ZINC000100922938 358838217 /nfs/dbraw/zinc/83/82/17/358838217.db2.gz SGVFTRCKROZUES-QPJJXVBHSA-N -1 1 254.698 1.391 40 0 CDABMM O=c1[n-]cnc(C(F)F)c1I ZINC000217585301 359012465 /nfs/dbraw/zinc/01/24/65/359012465.db2.gz LUGOKRAROJTINA-UHFFFAOYSA-N -1 1 271.992 1.312 40 0 CDABMM CCN1C(=O)[N-]C(=O)[C@@](CC)(N2CCCCC2)C1=O ZINC000031772192 285172955 /nfs/dbraw/zinc/17/29/55/285172955.db2.gz YZUGJQYZMCLUBC-CYBMUJFWSA-N -1 1 267.329 1.560 40 0 CDABMM CCCCC1([C@H](C)CC)C(=O)[N-]C(=S)NC1=O ZINC000005647325 170123659 /nfs/dbraw/zinc/12/36/59/170123659.db2.gz ILCQXUKJCOXNEH-MRVPVSSYSA-N -1 1 256.371 1.740 40 0 CDABMM Cc1cc(=O)c2cccc(Cl)c2n1Cc1nn[n-]n1 ZINC000040175746 174201529 /nfs/dbraw/zinc/20/15/29/174201529.db2.gz MQOCXPBKGUTDFD-UHFFFAOYSA-N -1 1 275.699 1.525 40 0 CDABMM CCOc1ccccc1[C@@H]1N[C@H](C(=O)[O-])Cc2nc[nH]c21 ZINC000071643664 176239467 /nfs/dbraw/zinc/23/94/67/176239467.db2.gz MUGUBLVQTVJECG-AAEUAGOBSA-N -1 1 287.319 1.497 40 0 CDABMM COc1cc(/C=C2/NC(=S)[N-]C2=O)cc(OC)c1OC ZINC000000183767 355894902 /nfs/dbraw/zinc/89/49/02/355894902.db2.gz YQOWIEYZKNQKNQ-XBXARRHUSA-N -1 1 294.332 1.058 40 0 CDABMM O=C([O-])[C@H]1C[C@@H]2COC[C@H](C1)N2Cc1ccccc1 ZINC000307471188 359920211 /nfs/dbraw/zinc/92/02/11/359920211.db2.gz WPABHQMOCMUFAA-BTTYYORXSA-N -1 1 261.321 1.751 40 0 CDABMM CSc1ncc(CNC(C)(C)[P@](=O)([O-])O)cn1 ZINC000218773888 375893864 /nfs/dbraw/zinc/89/38/64/375893864.db2.gz KTPUTCOOEKNVQM-UHFFFAOYSA-N -1 1 277.286 1.202 40 0 CDABMM CSc1ncc(C[NH2+]C(C)(C)P(=O)([O-])[O-])cn1 ZINC000218773888 375893869 /nfs/dbraw/zinc/89/38/69/375893869.db2.gz KTPUTCOOEKNVQM-UHFFFAOYSA-N -1 1 277.286 1.202 40 0 CDABMM CCOC(=O)Nc1cc(C)nn1-c1nc(C)cc(=O)[n-]1 ZINC000007419287 170283909 /nfs/dbraw/zinc/28/39/09/170283909.db2.gz 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304205764 /nfs/dbraw/zinc/20/57/64/304205764.db2.gz KAYJYJAACIEUHJ-GHMZBOCLSA-N -1 1 261.256 1.237 40 0 CDABMM COc1ccc(CNn2cn[n-]c2=S)c(OC)c1OC ZINC000008473571 170337074 /nfs/dbraw/zinc/33/70/74/170337074.db2.gz HVZGUZXRBFBWBA-UHFFFAOYSA-N -1 1 296.352 1.710 40 0 CDABMM O=C(NC[C@H](O)c1ccccc1)c1cc(F)ccc1[O-] ZINC000080001026 177593153 /nfs/dbraw/zinc/59/31/53/177593153.db2.gz WJEHNTIOIBHRST-AWEZNQCLSA-N -1 1 275.279 1.995 40 0 CDABMM Cc1cc(=O)[n-]c(-n2nc(C)c3ccccc3c2=O)n1 ZINC000016284011 280636374 /nfs/dbraw/zinc/63/63/74/280636374.db2.gz YYNMRFQTEFROJU-UHFFFAOYSA-N -1 1 268.276 1.498 40 0 CDABMM CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc([O-])c-3c2=O)O1 ZINC000013359966 356345083 /nfs/dbraw/zinc/34/50/83/356345083.db2.gz FHCHSXPHLRBEBR-LBPRGKRZSA-N -1 1 292.287 1.065 40 0 endogenous,in-man CDABMM CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2[O-])O1 ZINC000013359966 356345087 /nfs/dbraw/zinc/34/50/87/356345087.db2.gz FHCHSXPHLRBEBR-LBPRGKRZSA-N -1 1 292.287 1.065 40 0 endogenous,in-man CDABMM C[C@H]1CCCC[C@H]1NC(=O)CSc1nccc(=O)[n-]1 ZINC000005045220 170060583 /nfs/dbraw/zinc/06/05/83/170060583.db2.gz GFCGBBHYXFVWRT-VHSXEESVSA-N -1 1 281.381 1.969 40 0 CDABMM Cn1[n-]cc2/c(=N/C(=O)[C@@H]3C[C@H]3c3cccnc3)ccnc1-2 ZINC000253393282 361931104 /nfs/dbraw/zinc/93/11/04/361931104.db2.gz YIJLGFOFHKSTDL-FTOQEHEOSA-N -1 1 293.330 1.479 40 0 CDABMM CC[C@@]1(CCC(C)C)C(=O)[N-]C(=S)N(C)C1=O ZINC000005651577 356058308 /nfs/dbraw/zinc/05/83/08/356058308.db2.gz XKLYOUATXDCMTL-GFCCVEGCSA-N -1 1 256.371 1.692 40 0 CDABMM O=C(N[C@@H]1CCC[C@@H]2OCC[C@H]21)c1ncccc1[O-] ZINC000230309658 374034047 /nfs/dbraw/zinc/03/40/47/374034047.db2.gz WHMSCNYQUIFGIN-UMNHJUIQSA-N -1 1 262.309 1.475 40 0 CDABMM CC[C@H](NCc1cnc(SC)nc1)[P@](=O)([O-])O ZINC000218772925 375878728 /nfs/dbraw/zinc/87/87/28/375878728.db2.gz LALNDOFEBCQDEM-MRVPVSSYSA-N -1 1 277.286 1.202 40 0 CDABMM CC[C@H]([NH2+]Cc1cnc(SC)nc1)P(=O)([O-])[O-] ZINC000218772925 375878734 /nfs/dbraw/zinc/87/87/34/375878734.db2.gz LALNDOFEBCQDEM-MRVPVSSYSA-N 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CC(C)c1n[n-]c(=S)n1CCNC(=O)c1cscn1 ZINC000075400795 372089309 /nfs/dbraw/zinc/08/93/09/372089309.db2.gz GZJHXRZVBPCCLX-UHFFFAOYSA-N -1 1 297.409 1.951 40 0 CDABMM Cc1cc(CN2CCC(CC(=O)[O-])CC2)n(C)n1 ZINC000012398824 372353507 /nfs/dbraw/zinc/35/35/07/372353507.db2.gz QPVVVGBQEXFLKV-UHFFFAOYSA-N -1 1 251.330 1.415 40 0 CDABMM Cc1ccc(C(=O)N2CCC[C@@H](c3n[n-]c(=O)o3)C2)cn1 ZINC000407998187 391816784 /nfs/dbraw/zinc/81/67/84/391816784.db2.gz PFAFJGNYUMPRKO-LLVKDONJSA-N -1 1 288.307 1.498 40 0 CDABMM COC(=O)c1c([O-])c(OC)c(-c2ccccc2)[nH]c1=O ZINC000008652754 170343862 /nfs/dbraw/zinc/34/38/62/170343862.db2.gz YOUUQAYSEBNOBG-UHFFFAOYSA-N -1 1 275.260 1.955 40 0 CDABMM CC(C)(C)OC(=O)N1CCC[C@H](c2nn[n-]n2)C1 ZINC000034219001 277186851 /nfs/dbraw/zinc/18/68/51/277186851.db2.gz IJGIPCAPKVENLU-QMMMGPOBSA-N -1 1 253.306 1.314 40 0 CDABMM Cc1cc(C)nc(-n2nc3[nH]c(C)c(C)c(=O)c3c2[O-])n1 ZINC000005452493 301260369 /nfs/dbraw/zinc/26/03/69/301260369.db2.gz DWDOBLBQKDVYSQ-UHFFFAOYSA-N -1 1 285.307 1.031 40 0 CDABMM Cc1cc(C)nc(-n2nc3[nH]c(C)c(C)c([O-])c-3c2=O)n1 ZINC000005452493 301260375 /nfs/dbraw/zinc/26/03/75/301260375.db2.gz DWDOBLBQKDVYSQ-UHFFFAOYSA-N -1 1 285.307 1.031 40 0 CDABMM CC[N-]S(=O)(=O)c1sc(Br)nc1C ZINC000225768859 528389229 /nfs/dbraw/zinc/38/92/29/528389229.db2.gz VLBCGIDUQWVLEQ-UHFFFAOYSA-N -1 1 285.188 1.512 40 0 CDABMM CN1C(=O)N/C(=C/c2ccc([O-])c(Br)c2)C1=O ZINC000008091565 342354072 /nfs/dbraw/zinc/35/40/72/342354072.db2.gz OOCFZUIWQNNNLE-VMPITWQZSA-N -1 1 297.108 1.677 40 0 CDABMM C[Si]1(C)CCCCC2(C1)C(=O)[N-]C(=O)NC2=O ZINC000195751211 348743486 /nfs/dbraw/zinc/74/34/86/348743486.db2.gz BXDUGSCGMFHWBB-UHFFFAOYSA-N -1 1 254.362 1.231 40 0 CDABMM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)C(F)(F)F ZINC000001732854 355950885 /nfs/dbraw/zinc/95/08/85/355950885.db2.gz WVHMOENDFIKQBZ-MRVPVSSYSA-N -1 1 261.199 1.361 40 0 CDABMM O=S(=O)(C[C@H]1CCCCO1)[N-]c1cc(O)cc(F)c1 ZINC000131426566 377671697 /nfs/dbraw/zinc/67/16/97/377671697.db2.gz PYIJDTRKHXJJPQ-GFCCVEGCSA-N -1 1 289.328 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1.526 40 0 CDABMM CSc1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3nc[nH]c32)cc1 ZINC000005817984 170143524 /nfs/dbraw/zinc/14/35/24/170143524.db2.gz TXRSYOLHAWNWCC-NEPJUHHUSA-N -1 1 289.360 1.820 40 0 CDABMM Cc1ccccc1Cc1c([O-])nc2n(c1=O)CCS2 ZINC000009489161 170378853 /nfs/dbraw/zinc/37/88/53/170378853.db2.gz NNQOAVCHOBJPBL-UHFFFAOYSA-N -1 1 274.345 1.954 40 0 CDABMM CCn1c(CCNC(=O)c2ccccc2O)n[n-]c1=S ZINC000078543055 177351966 /nfs/dbraw/zinc/35/19/66/177351966.db2.gz GXLXRYQFLRSRIJ-UHFFFAOYSA-N -1 1 292.364 1.639 40 0 CDABMM COC(=O)[N-]c1nc2ccc(SC)cc2c(=O)[nH]1 ZINC000017108649 277336892 /nfs/dbraw/zinc/33/68/92/277336892.db2.gz ZKWZESQISPEELP-UHFFFAOYSA-N -1 1 265.294 1.823 40 0 CDABMM C/C=C\[C@H](C)C1(CCC)C(=O)[N-]C(=S)NC1=O ZINC000016927124 277749085 /nfs/dbraw/zinc/74/90/85/277749085.db2.gz WSIHWHCDHLDLGR-HORMHSFOSA-N -1 1 254.355 1.516 40 0 CDABMM Cc1cc([O-])c2c(=O)c3c(cc-2o1)O[C@H](C(C)(C)O)C3 ZINC000014829817 301066005 /nfs/dbraw/zinc/06/60/05/301066005.db2.gz LJSWMDKKEBOERP-LBPRGKRZSA-N 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/nfs/dbraw/zinc/39/19/76/175391976.db2.gz XLKGLUIASZRFOC-UHFFFAOYSA-N -1 1 254.253 1.309 40 0 CDABMM Cc1cc(C(=O)Nc2nn[n-]n2)c2ccccc2n1 ZINC000046085536 175391978 /nfs/dbraw/zinc/39/19/78/175391978.db2.gz XLKGLUIASZRFOC-UHFFFAOYSA-N -1 1 254.253 1.309 40 0 CDABMM CC[C@@H](C)C(=O)NCc1n[n-]c(=S)n1C1CC1 ZINC000078502601 177347672 /nfs/dbraw/zinc/34/76/72/177347672.db2.gz NZGFVSTWNBMCNP-SSDOTTSWSA-N -1 1 254.359 1.938 40 0 CDABMM Cn1[n-]cc2/c(=N\C(=O)c3ccc(Cl)cn3)ccnc1-2 ZINC000585080444 342494077 /nfs/dbraw/zinc/49/40/77/342494077.db2.gz SKBWCHKTUWURRT-ZDLGFXPLSA-N -1 1 287.710 1.643 40 0 CDABMM CCCCC1(CCC(C)C)C(=O)[N-]C(=O)NC1=O ZINC000001688214 282643646 /nfs/dbraw/zinc/64/36/46/282643646.db2.gz NBWHHXDBTOJWDU-UHFFFAOYSA-N -1 1 254.330 1.965 40 0 CDABMM O=C(C[C@]1(O)C(=O)Nc2ccccc21)c1ccc([O-])cc1O ZINC000001616313 355942300 /nfs/dbraw/zinc/94/23/00/355942300.db2.gz IHONRQMKOPLXKS-MRXNPFEDSA-N -1 1 299.282 1.511 40 0 CDABMM O=C(NCc1nnc(C2CC2)n1C1CC1)c1ncccc1[O-] ZINC000166413251 360045694 /nfs/dbraw/zinc/04/56/94/360045694.db2.gz SFZSPJGJHMLVHV-UHFFFAOYSA-N -1 1 299.334 1.521 40 0 CDABMM O=C([O-])[C@H]1Cc2nc[nH]c2[C@@H](c2cccc(F)c2)[NH2+]1 ZINC000005818933 391727698 /nfs/dbraw/zinc/72/76/98/391727698.db2.gz HGUJPIVNFSBYCA-GHMZBOCLSA-N -1 1 261.256 1.237 40 0 CDABMM O=C([O-])[C@H]1Cc2nc[nH]c2[C@@H](c2cccc(F)c2)N1 ZINC000005818933 391727702 /nfs/dbraw/zinc/72/77/02/391727702.db2.gz HGUJPIVNFSBYCA-GHMZBOCLSA-N -1 1 261.256 1.237 40 0 CDABMM O=C([O-])[C@H]1Cc2nc[nH]c2[C@H](c2cccc(F)c2)N1 ZINC000005818941 170143632 /nfs/dbraw/zinc/14/36/32/170143632.db2.gz HGUJPIVNFSBYCA-MNOVXSKESA-N -1 1 261.256 1.237 40 0 CDABMM COC(=O)Cc1c(C)nc(Nc2ccccc2)[n-]c1=O ZINC000020634954 171268389 /nfs/dbraw/zinc/26/83/89/171268389.db2.gz HUWYRJBDVAFKRJ-UHFFFAOYSA-N -1 1 273.292 1.537 40 0 CDABMM CCOC(=O)c1nnc2c(Cl)nc(Cl)[n-]c1-2 ZINC000035269884 172092313 /nfs/dbraw/zinc/09/23/13/172092313.db2.gz XCTJYEKMWZSXFV-UHFFFAOYSA-N -1 1 261.068 1.836 40 0 CDABMM CCOC(=O)c1[n-]nc2c1nc(Cl)nc2Cl 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