smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)N(CC(F)(F)F)c1cccc(C(=O)[O-])[nH+]1 ZINC000051067254 519639025 /nfs/dbraw/zinc/63/90/25/519639025.db2.gz UPDBVYRTQBBDRH-UHFFFAOYSA-N 0 2 262.231 2.557 10 0 CFAELN O=C([O-])c1ccc(Cl)cc1OCCCn1cc[nH+]c1 ZINC000049326995 526371416 /nfs/dbraw/zinc/37/14/16/526371416.db2.gz OTQIITXOAFJZBL-UHFFFAOYSA-N 0 2 280.711 2.704 10 0 CFAELN O=C([O-])c1cccc(N[C@H]2CCc3ccccc3C2)[nH+]1 ZINC000051633049 526393422 /nfs/dbraw/zinc/39/34/22/526393422.db2.gz UUORVSDWMADZHZ-ZDUSSCGKSA-N 0 2 268.316 2.749 10 0 CFAELN O=C([O-])c1cccc(N[C@H]2C[C@H]2c2ccccc2)[nH+]1 ZINC000051067320 526393509 /nfs/dbraw/zinc/39/35/09/526393509.db2.gz PAFPOBOMMSFBTI-AAEUAGOBSA-N 0 2 254.289 2.748 10 0 CFAELN Cc1cc(Br)c(C[N@@H+](C)[C@@H](C)C(=O)[O-])s1 ZINC000263443486 620145375 /nfs/dbraw/zinc/14/53/75/620145375.db2.gz XEPZAZWHMGVTCB-ZETCQYMHSA-N 0 2 292.198 2.724 10 0 CFAELN Cc1cc(Br)c(C[N@H+](C)[C@@H](C)C(=O)[O-])s1 ZINC000263443486 620145378 /nfs/dbraw/zinc/14/53/78/620145378.db2.gz XEPZAZWHMGVTCB-ZETCQYMHSA-N 0 2 292.198 2.724 10 0 CFAELN Cc1ccc(C(=O)NNC(=O)[C@@H]2C[C@@H](C)CC(C)(C)C2)o1 ZINC000180405179 625018530 /nfs/dbraw/zinc/01/85/30/625018530.db2.gz NSQUCZYTSLHQRO-ZYHUDNBSSA-N 0 2 292.379 2.811 10 0 CFAELN O=C([O-])c1ccc(NCc2cc(F)ccc2F)[nH+]c1 ZINC000069051998 346881812 /nfs/dbraw/zinc/88/18/12/346881812.db2.gz ZJRMUJKARJMNCS-UHFFFAOYSA-N 0 2 264.231 2.670 10 0 CFAELN CCOc1ccc2[nH]cc(C(=O)c3ccncc3)c(=O)c2c1 ZINC000085345622 179028370 /nfs/dbraw/zinc/02/83/70/179028370.db2.gz ZBIZCIVJOSBOBB-UHFFFAOYSA-N 0 2 294.310 2.553 10 0 CFAELN CCOC(=O)C=C(O)c1ccccc1OC(C)C ZINC000034175602 346314525 /nfs/dbraw/zinc/31/45/25/346314525.db2.gz JZAPGCDQRWYZMD-UHFFFAOYSA-N 0 2 250.294 2.610 10 0 CFAELN C[C@H](Oc1cc(C(=O)[O-])[nH+]cc1C1CC1)C(F)(F)F ZINC000146557093 347945835 /nfs/dbraw/zinc/94/58/35/347945835.db2.gz AFBIPECVOGSQEG-LURJTMIESA-N 0 2 275.226 2.987 10 0 CFAELN CC(C)(C)ONC(=O)c1ccc(-c2ccccc2)[nH]c1=O ZINC000156137397 347992615 /nfs/dbraw/zinc/99/26/15/347992615.db2.gz VVJIRUQMGSHQJZ-UHFFFAOYSA-N 0 2 286.331 2.502 10 0 CFAELN CC[C@]1(C(=O)[O-])CC[N@H+](Cc2ccc(F)cc2C)C1 ZINC000086781094 179330818 /nfs/dbraw/zinc/33/08/18/179330818.db2.gz IRSDGAFYGRJEFS-HNNXBMFYSA-N 0 2 265.328 2.821 10 0 CFAELN CC[C@]1(C(=O)[O-])CC[N@@H+](Cc2ccc(F)cc2C)C1 ZINC000086781094 179330820 /nfs/dbraw/zinc/33/08/20/179330820.db2.gz IRSDGAFYGRJEFS-HNNXBMFYSA-N 0 2 265.328 2.821 10 0 CFAELN COc1ccc([NH2+]CCC(=O)[O-])cc1C(C)(C)C ZINC000107295091 186168336 /nfs/dbraw/zinc/16/83/36/186168336.db2.gz PPPSXPKLFWHGJS-UHFFFAOYSA-N 0 2 251.326 2.879 10 0 CFAELN Nc1[nH+]cccc1[C@H]1CCN(C(=O)[O-])c2ccccc21 ZINC000616586182 352376336 /nfs/dbraw/zinc/37/63/36/352376336.db2.gz ATUOPNSJCVOPOF-JTQLQIEISA-N 0 2 269.304 2.684 10 0 CFAELN CC(C)[C@H](C)NC(=O)c1cc(F)c(O)c(Cl)c1 ZINC000184218419 189380138 /nfs/dbraw/zinc/38/01/38/189380138.db2.gz HVROYVMCCKMNHJ-ZETCQYMHSA-N 0 2 259.708 2.959 10 0 CFAELN O=C([O-])[C@@H]1CCC[N@@H+]1Cc1cscc1C(F)(F)F ZINC000263396354 304114745 /nfs/dbraw/zinc/11/47/45/304114745.db2.gz GTIOJTZSELMXBV-VIFPVBQESA-N 0 2 279.283 2.816 10 0 CFAELN O=C([O-])[C@@H]1CCC[N@H+]1Cc1cscc1C(F)(F)F ZINC000263396354 304114747 /nfs/dbraw/zinc/11/47/47/304114747.db2.gz GTIOJTZSELMXBV-VIFPVBQESA-N 0 2 279.283 2.816 10 0 CFAELN Nc1c(C(=O)[O-])c[nH+]c2c(Cl)c(Cl)ccc12 ZINC000047913071 373130054 /nfs/dbraw/zinc/13/00/54/373130054.db2.gz XIIINJPOVQYHTP-UHFFFAOYSA-N 0 2 257.076 2.822 10 0 CFAELN Cc1c(Oc2nc3ccccc3[nH]2)cc[nH+]c1C(=O)[O-] ZINC000065734521 373898173 /nfs/dbraw/zinc/89/81/73/373898173.db2.gz CUFZCIPMCJAURP-UHFFFAOYSA-N 0 2 269.260 2.757 10 0 CFAELN C[C@@H]1C[C@@H](CNc2nc(C(F)(F)F)ns2)C[C@H](C)O1 ZINC000343044286 381659439 /nfs/dbraw/zinc/65/94/39/381659439.db2.gz HIYYXPANRALTSX-RNLVFQAGSA-N 0 2 295.330 2.594 10 0 CFAELN CCC[N@@H+]1CCCN(c2cc[nH+]cc2Cl)CC1 ZINC000301560348 382177252 /nfs/dbraw/zinc/17/72/52/382177252.db2.gz IFRSBSJPFMIUNO-UHFFFAOYSA-N 0 2 253.777 2.657 10 0 CFAELN C[C@H](c1cccs1)[N@H+](C)Cc1nc(C(=O)[O-])co1 ZINC000387229009 382597041 /nfs/dbraw/zinc/59/70/41/382597041.db2.gz UBKMHYXHPYZYNC-MRVPVSSYSA-N 0 2 266.322 2.627 10 0 CFAELN C[C@H](c1cccs1)[N@@H+](C)Cc1nc(C(=O)[O-])co1 ZINC000387229009 382597044 /nfs/dbraw/zinc/59/70/44/382597044.db2.gz UBKMHYXHPYZYNC-MRVPVSSYSA-N 0 2 266.322 2.627 10 0 CFAELN CCOC(=O)CC(C(C)=O)=C(O)c1ccc(Cl)cc1 ZINC000200055969 382772549 /nfs/dbraw/zinc/77/25/49/382772549.db2.gz WXRZIABPYQJBAL-LBPRGKRZSA-N 0 2 282.723 2.681 10 0 CFAELN O=Cc1cc(C(F)F)c(O)cc1I ZINC000575669891 382783134 /nfs/dbraw/zinc/78/31/34/382783134.db2.gz RNHWSIBWPJZDIG-UHFFFAOYSA-N 0 2 298.026 2.747 10 0 CFAELN O=Cc1c(Br)cc(O)cc1OC(F)F ZINC000575682627 382786647 /nfs/dbraw/zinc/78/66/47/382786647.db2.gz ZECSLFBYVMAMQU-UHFFFAOYSA-N 0 2 267.025 2.569 10 0 CFAELN Cc1ccc(S(=O)(=O)Nc2ccc(F)c(N)c2)s1 ZINC000020254728 171107903 /nfs/dbraw/zinc/10/79/03/171107903.db2.gz OGDDXIVZKUUCLD-UHFFFAOYSA-N 0 2 286.353 2.579 10 0 CFAELN COc1cccc(NS(=O)(=O)c2cccnc2Cl)c1 ZINC000035186206 172040844 /nfs/dbraw/zinc/04/08/44/172040844.db2.gz ZMGPOKBYVPYFJI-UHFFFAOYSA-N 0 2 298.751 2.544 10 0 CFAELN CCCc1cc(N[C@H](C(=O)[O-])C2CCCCC2)nc[nH+]1 ZINC000040765448 174397627 /nfs/dbraw/zinc/39/76/27/174397627.db2.gz JIMUEEBNOFVECK-AWEZNQCLSA-N 0 2 277.368 2.875 10 0 CFAELN Cc1cc(NCC2(CC(=O)[O-])CCCCC2)nc[nH+]1 ZINC000043413563 175037665 /nfs/dbraw/zinc/03/76/65/175037665.db2.gz DURVYOJUINCUPV-UHFFFAOYSA-N 0 2 263.341 2.622 10 0 CFAELN C[N@@H+](Cc1cscn1)Cc1cc(/C=C/C(=O)[O-])cs1 ZINC000043699691 175097514 /nfs/dbraw/zinc/09/75/14/175097514.db2.gz QDTHTCMBKFKJEH-NSCUHMNNSA-N 0 2 294.401 2.934 10 0 CFAELN C[N@H+](Cc1cscn1)Cc1cc(/C=C/C(=O)[O-])cs1 ZINC000043699691 175097516 /nfs/dbraw/zinc/09/75/16/175097516.db2.gz QDTHTCMBKFKJEH-NSCUHMNNSA-N 0 2 294.401 2.934 10 0 CFAELN COCCCCNc1[nH+]c(C(=O)[O-])cc2ccccc21 ZINC000044675332 175227024 /nfs/dbraw/zinc/22/70/24/175227024.db2.gz MTTYPKRKNSBLRY-UHFFFAOYSA-N 0 2 274.320 2.772 10 0 CFAELN O=c1c2sccc2[nH]c(=S)n1C[C@H]1CCCOC1 ZINC000044982381 175283669 /nfs/dbraw/zinc/28/36/69/175283669.db2.gz OOJGXYIQIRQHDF-MRVPVSSYSA-N 0 2 282.390 2.547 10 0 CFAELN Cc1ccccc1NS(=O)(=O)c1c(N)cccc1F ZINC000045147468 175317225 /nfs/dbraw/zinc/31/72/25/175317225.db2.gz ISWZQYJQPHXMQF-UHFFFAOYSA-N 0 2 280.324 2.517 10 0 CFAELN O=C([O-])c1cccc2[nH+]c(NCc3ccccn3)ccc21 ZINC000070469480 175948539 /nfs/dbraw/zinc/94/85/39/175948539.db2.gz RRSMVWZRIMJLDZ-UHFFFAOYSA-N 0 2 279.299 2.940 10 0 CFAELN Cc1ccc(NS(=O)(=O)c2ccccc2O)cc1 ZINC000071595364 176218314 /nfs/dbraw/zinc/21/83/14/176218314.db2.gz GASXCTJCKPSKSJ-UHFFFAOYSA-N 0 2 263.318 2.501 10 0 CFAELN CCOc1ccccc1NS(=O)(=O)c1ccccc1O ZINC000071649490 176240717 /nfs/dbraw/zinc/24/07/17/176240717.db2.gz HHQAINPPOMRJQH-UHFFFAOYSA-N 0 2 293.344 2.592 10 0 CFAELN C[C@H]1C[C@H]1NC(=O)c1ccc(Cl)c(Cl)c1O ZINC000106916768 280586542 /nfs/dbraw/zinc/58/65/42/280586542.db2.gz DESBRYLUVRXHAG-YLWLKBPMSA-N 0 2 260.120 2.837 10 0 CFAELN CCCc1nsc(NCc2ccc3c(c2)CCCN3)n1 ZINC000381823509 324423407 /nfs/dbraw/zinc/42/34/07/324423407.db2.gz WQZDEQDJDDJNLM-UHFFFAOYSA-N 0 2 288.420 2.883 10 0 CFAELN CN(C)c1ccc(Nc2cccc(C(=O)[O-])[nH+]2)cc1 ZINC000051043155 522238862 /nfs/dbraw/zinc/23/88/62/522238862.db2.gz MDXMABUTHIXETI-UHFFFAOYSA-N 0 2 257.293 2.589 10 0 CFAELN COCc1cc(=S)n(-c2ccc(C(F)(F)F)cn2)[nH]1 ZINC000052304970 522936703 /nfs/dbraw/zinc/93/67/03/522936703.db2.gz BJSYIJSOCORFKM-UHFFFAOYSA-N 0 2 289.282 2.721 10 0 CFAELN O=C([O-])c1ccccc1SCCCn1cc[nH+]c1 ZINC000049327024 526397359 /nfs/dbraw/zinc/39/73/59/526397359.db2.gz UAJLBBTYZUVXRD-UHFFFAOYSA-N 0 2 262.334 2.764 10 0 CFAELN Nc1ccc([NH2+]CCc2ccsc2)c(C(=O)[O-])c1 ZINC000049189401 527494507 /nfs/dbraw/zinc/49/45/07/527494507.db2.gz NXAJGYUCGXOXFU-UHFFFAOYSA-N 0 2 262.334 2.683 10 0 CFAELN [NH3+]c1ccc(NCCc2ccsc2)c(C(=O)[O-])c1 ZINC000049189401 527494510 /nfs/dbraw/zinc/49/45/10/527494510.db2.gz NXAJGYUCGXOXFU-UHFFFAOYSA-N 0 2 262.334 2.683 10 0 CFAELN CCC[C@@H]([NH2+][C@@H](C)c1nc(-c2cccs2)no1)C(=O)[O-] ZINC000262234643 618601788 /nfs/dbraw/zinc/60/17/88/618601788.db2.gz AFMFQKGEULNKKG-DTWKUNHWSA-N 0 2 295.364 2.702 10 0 CFAELN Cc1cc(C)nc(NS(=O)(=O)/C=C/c2ccccc2)n1 ZINC000185711832 625765019 /nfs/dbraw/zinc/76/50/19/625765019.db2.gz DOVAORTWTFCFQD-CMDGGOBGSA-N 0 2 289.360 2.506 10 0 CFAELN COc1ccc(Cc2cc(S)ccc2OC)cn1 ZINC000034343825 346315935 /nfs/dbraw/zinc/31/59/35/346315935.db2.gz MHLSCQQSZRELTC-UHFFFAOYSA-N 0 2 261.346 2.978 10 0 CFAELN Cc1cc(Cl)ccc1OCc1n[nH]c(=S)o1 ZINC000040118238 346345261 /nfs/dbraw/zinc/34/52/61/346345261.db2.gz MACSUXGXGKGPRG-UHFFFAOYSA-N 0 2 256.714 2.899 10 0 CFAELN Cn1c(C(=O)[O-])c[nH+]c1-c1ccc(C(F)(F)F)cc1 ZINC000108251102 347739886 /nfs/dbraw/zinc/73/98/86/347739886.db2.gz XZTSWPXLHBRLLT-UHFFFAOYSA-N 0 2 270.210 2.804 10 0 CFAELN CC[N@@H+]1CCO[C@@H](C[NH2+]Cc2ccc(C(C)(C)C)cc2)C1 ZINC000134438754 347898164 /nfs/dbraw/zinc/89/81/64/347898164.db2.gz LZSAXBIJJJMADK-KRWDZBQOSA-N 0 2 290.451 2.794 10 0 CFAELN Oc1c(F)cc(I)cc1Cl ZINC000166999004 348044456 /nfs/dbraw/zinc/04/44/56/348044456.db2.gz PBDPZOXOESAWDX-UHFFFAOYSA-N 0 2 272.444 2.789 10 0 CFAELN CC[C@H](CC(=O)[O-])C(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000584594778 348682972 /nfs/dbraw/zinc/68/29/72/348682972.db2.gz VZKNENPQDYXMBF-LLVKDONJSA-N 0 2 272.304 2.556 10 0 CFAELN CC(=O)c1cc(C(=O)c2ccc(O)c(C(C)=O)c2)ccc1O ZINC000584603588 348686512 /nfs/dbraw/zinc/68/65/12/348686512.db2.gz HRHNDZXQRIGUAC-UHFFFAOYSA-N 0 2 298.294 2.734 10 0 CFAELN Nc1cccc([C@@H]2CCN(C(=O)[O-])c3ccccc32)[nH+]1 ZINC000616674113 352407802 /nfs/dbraw/zinc/40/78/02/352407802.db2.gz GCALSNKMBWOAQV-SNVBAGLBSA-N 0 2 269.304 2.684 10 0 CFAELN CCCn1cc(C(=O)O)c(=O)c2cccc(Cl)c21 ZINC000026508000 284131206 /nfs/dbraw/zinc/13/12/06/284131206.db2.gz KBIXPLZYRPVSIT-UHFFFAOYSA-N 0 2 265.696 2.763 10 0 CFAELN CCn1cc(C(=O)O)c(=O)c2ccc(Cl)c(C)c21 ZINC000034070434 372504247 /nfs/dbraw/zinc/50/42/47/372504247.db2.gz RPPOUWYTRJMQBO-UHFFFAOYSA-N 0 2 265.696 2.681 10 0 CFAELN CCc1[nH+]ccn1[C@@H]1CCC[N@H+](CCOCC2CC2)C1 ZINC000119285057 376385421 /nfs/dbraw/zinc/38/54/21/376385421.db2.gz KYUIQRQSEQSKIN-OAHLLOKOSA-N 0 2 277.412 2.509 10 0 CFAELN Cc1n[nH]c(NC(=O)[C@@H]2C[C@@H](C)CC(C)(C)C2)n1 ZINC000183942783 381345922 /nfs/dbraw/zinc/34/59/22/381345922.db2.gz YOUOEVKJTSUVML-PSASIEDQSA-N 0 2 250.346 2.514 10 0 CFAELN Oc1c(F)c(F)ccc1-c1csc(N2CCOCC2)n1 ZINC000299829877 382051155 /nfs/dbraw/zinc/05/11/55/382051155.db2.gz MSJISRJFQIZJOG-UHFFFAOYSA-N 0 2 298.314 2.631 10 0 CFAELN COC(=O)c1cc(Cl)c(O)cc1C(F)(F)F ZINC000260532465 383506464 /nfs/dbraw/zinc/50/64/64/383506464.db2.gz NCHGFTQQEQZUBU-UHFFFAOYSA-N 0 2 254.591 2.851 10 0 CFAELN O=C([O-])c1ccc2[nH]c([C@H]3C[C@H]4C=C[C@@H]3C4)[nH+]c2c1 ZINC000067788079 304254516 /nfs/dbraw/zinc/25/45/16/304254516.db2.gz GPCHOYPRXHAIBE-NGZCFLSTSA-N 0 2 254.289 2.941 10 0 CFAELN O=C([O-])c1cccc(N2CCC[C@H]2c2ccco2)[nH+]1 ZINC000263411271 304261701 /nfs/dbraw/zinc/26/17/01/304261701.db2.gz MJPFCTIBGIVUCA-NSHDSACASA-N 0 2 258.277 2.714 10 0 CFAELN O=C([O-])c1c[nH+]cn1-c1cc(Cl)cc(Cl)c1 ZINC000039320524 304279939 /nfs/dbraw/zinc/27/99/39/304279939.db2.gz YOQOUVXAHDRTQM-UHFFFAOYSA-N 0 2 257.076 2.877 10 0 CFAELN Cc1ccccc1[C@@H](C)NC(=O)c1cccc2[nH]nnc21 ZINC000182670694 543031386 /nfs/dbraw/zinc/03/13/86/543031386.db2.gz JJWVFUXMQNPCSI-LLVKDONJSA-N 0 2 280.331 2.757 10 0 CFAELN CC(C)C[C@H](C[NH+](C)C)NCc1[nH+]ccn1C(C)C ZINC000657346455 413478957 /nfs/dbraw/zinc/47/89/57/413478957.db2.gz ITWWAPGXFPGHFB-CQSZACIVSA-N 0 2 266.433 2.530 10 0 CFAELN Cc1c(F)cccc1NS(=O)(=O)c1cc(N)cs1 ZINC000043319971 175005444 /nfs/dbraw/zinc/00/54/44/175005444.db2.gz SOWCETRHGYKSNS-UHFFFAOYSA-N 0 2 286.353 2.579 10 0 CFAELN CCC(CC)[N@H+](CCOC)c1ccc(N)c(C(=O)[O-])c1 ZINC000044415429 175172744 /nfs/dbraw/zinc/17/27/44/175172744.db2.gz IELNWFKYJVFZHM-UHFFFAOYSA-N 0 2 280.368 2.608 10 0 CFAELN CCC(CC)[N@@H+](CCOC)c1ccc(N)c(C(=O)[O-])c1 ZINC000044415429 175172746 /nfs/dbraw/zinc/17/27/46/175172746.db2.gz IELNWFKYJVFZHM-UHFFFAOYSA-N 0 2 280.368 2.608 10 0 CFAELN C[C@@H](NC1c2ccccc2-c2ccccc21)c1nn[nH]n1 ZINC000044888633 175271028 /nfs/dbraw/zinc/27/10/28/175271028.db2.gz PJLSFHGGHQAMNG-SNVBAGLBSA-N 0 2 277.331 2.620 10 0 CFAELN CCCCOCCn1c(=O)c2ccsc2[nH]c1=S ZINC000045108776 175308859 /nfs/dbraw/zinc/30/88/59/175308859.db2.gz UXYPXKLQPYAXRZ-UHFFFAOYSA-N 0 2 284.406 2.937 10 0 CFAELN CCCCOCCn1c(C)[nH+]c2cc(C(=O)[O-])ccc21 ZINC000045108968 175308921 /nfs/dbraw/zinc/30/89/21/175308921.db2.gz GZKYJDVVMDYRAF-UHFFFAOYSA-N 0 2 276.336 2.860 10 0 CFAELN CC(C)CCn1cc(C(=O)O)c(=O)c2cc(F)ccc21 ZINC000070460667 175942384 /nfs/dbraw/zinc/94/23/84/175942384.db2.gz IMYGVZAMGNNILR-UHFFFAOYSA-N 0 2 277.295 2.885 10 0 CFAELN Cc1cc(C)c(C(=O)[O-])c(Nc2cnccc2C)[nH+]1 ZINC000071414443 176159758 /nfs/dbraw/zinc/15/97/58/176159758.db2.gz PVGJXJQYPREEPR-UHFFFAOYSA-N 0 2 257.293 2.844 10 0 CFAELN CCOc1ccc(NS(=O)(=O)c2ccccc2O)cc1 ZINC000071649491 176240722 /nfs/dbraw/zinc/24/07/22/176240722.db2.gz UUYVLJOKAULCLR-UHFFFAOYSA-N 0 2 293.344 2.592 10 0 CFAELN CCCn1cc(C(=O)O)c(=O)c2ccc(OCC)cc21 ZINC000072237209 176346015 /nfs/dbraw/zinc/34/60/15/176346015.db2.gz BXQFXGHIRZPEED-UHFFFAOYSA-N 0 2 275.304 2.508 10 0 CFAELN CCCNc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1 ZINC000050639488 520169542 /nfs/dbraw/zinc/16/95/42/520169542.db2.gz RABXUTUHXGTCQM-UHFFFAOYSA-N 0 2 295.364 2.606 10 0 CFAELN C[C@H](Cc1ccco1)[NH2+]c1ccc(N)cc1C(=O)[O-] ZINC000049148666 524748725 /nfs/dbraw/zinc/74/87/25/524748725.db2.gz YCTMQUNFTRJNIT-SECBINFHSA-N 0 2 260.293 2.603 10 0 CFAELN C[C@H](Cc1ccco1)Nc1ccc([NH3+])cc1C(=O)[O-] ZINC000049148666 524748734 /nfs/dbraw/zinc/74/87/34/524748734.db2.gz YCTMQUNFTRJNIT-SECBINFHSA-N 0 2 260.293 2.603 10 0 CFAELN C[C@@H](Cc1ccco1)[NH2+]c1cc(C(=O)[O-])c(N)cc1F ZINC000050031651 524929952 /nfs/dbraw/zinc/92/99/52/524929952.db2.gz MASWXAUBRGIRKT-QMMMGPOBSA-N 0 2 278.283 2.742 10 0 CFAELN CSCCNc1[nH+]c(C(=O)[O-])cc2ccccc21 ZINC000069456090 525512092 /nfs/dbraw/zinc/51/20/92/525512092.db2.gz NTEUBUWIGGMRLJ-UHFFFAOYSA-N 0 2 262.334 2.708 10 0 CFAELN 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280.283 2.554 10 0 CFAELN O=C1CNC(c2ccc(F)c(Br)c2)=N1 ZINC000105887473 186084016 /nfs/dbraw/zinc/08/40/16/186084016.db2.gz KAIIJCCFGVMWAB-UHFFFAOYSA-N 0 2 257.062 2.684 10 0 CFAELN CCCn1nc(C)cc1NS(=O)(=O)c1ccc(F)cc1 ZINC000032611670 372450484 /nfs/dbraw/zinc/45/04/84/372450484.db2.gz BMWOVDBYITYXBP-UHFFFAOYSA-N 0 2 297.355 2.541 10 0 CFAELN Cc1cc(C)c(C)c(OCc2n[nH]c(=S)o2)c1 ZINC000064871943 373837116 /nfs/dbraw/zinc/83/71/16/373837116.db2.gz ORAMGGJVRRQZPU-UHFFFAOYSA-N 0 2 250.323 2.863 10 0 CFAELN CCc1cc(N2CCCC[C@H]2C(=O)[O-])nc(C(C)C)[nH+]1 ZINC000070452264 374179185 /nfs/dbraw/zinc/17/91/85/374179185.db2.gz BYCPRGUUBAERPV-LBPRGKRZSA-N 0 2 277.368 2.606 10 0 CFAELN Cc1c(Br)c(C2CC2)[nH]c(=O)c1C#N ZINC000146154892 378251171 /nfs/dbraw/zinc/25/11/71/378251171.db2.gz DUBUJVDXNOPOHB-UHFFFAOYSA-N 0 2 253.099 2.607 10 0 CFAELN O=C([O-])c1ccc[nH+]c1N[C@H]1CCc2ccccc2C1 ZINC000048176340 412899785 /nfs/dbraw/zinc/89/97/85/412899785.db2.gz JQORJSOVDMAJQE-ZDUSSCGKSA-N 0 2 268.316 2.749 10 0 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CFAELN Cc1ccc(NS(=O)(=O)c2cnc(Cl)nc2)cc1C ZINC000035357293 172148083 /nfs/dbraw/zinc/14/80/83/172148083.db2.gz DWGCIJSLIQNWSD-UHFFFAOYSA-N 0 2 297.767 2.548 10 0 CFAELN C[C@@H]([NH2+]Cc1coc(-c2cccc(Cl)c2)n1)C(=O)[O-] ZINC000035388141 172170291 /nfs/dbraw/zinc/17/02/91/172170291.db2.gz LQYQQOJMAHJCNY-MRVPVSSYSA-N 0 2 280.711 2.558 10 0 CFAELN COc1ccc([C@@H](CC(=O)[O-])c2c[nH+]c3ccccn32)cc1 ZINC000035517301 172242947 /nfs/dbraw/zinc/24/29/47/172242947.db2.gz DFVSMEAFSXMAPN-CQSZACIVSA-N 0 2 296.326 2.950 10 0 CFAELN O=c1c2ccsc2[nH]c(=S)n1CC(F)(F)F ZINC000035698108 172365792 /nfs/dbraw/zinc/36/57/92/172365792.db2.gz GEEQLXGLRJWZHB-UHFFFAOYSA-N 0 2 266.269 2.683 10 0 CFAELN COc1ccc(C)cc1Nc1cc[nH+]c(C(=O)[O-])c1 ZINC000037323963 173124332 /nfs/dbraw/zinc/12/43/32/173124332.db2.gz PNPIGBCQNFKKON-UHFFFAOYSA-N 0 2 258.277 2.840 10 0 CFAELN O=S(=O)(c1ccc(O)cc1)c1cc(Cl)ccc1O ZINC000040422799 174258390 /nfs/dbraw/zinc/25/83/90/174258390.db2.gz GKZDBGDFODLGSJ-UHFFFAOYSA-N 0 2 284.720 2.584 10 0 CFAELN CCOC(=O)[C@H](C(=O)c1ccc(OC)cc1)C(C)C ZINC000043501966 175058960 /nfs/dbraw/zinc/05/89/60/175058960.db2.gz BWEBDYZXQZKSPI-ZDUSSCGKSA-N 0 2 264.321 2.713 10 0 CFAELN CCOC(=O)C(=C(O)c1ccc(OC)cc1)C(C)C ZINC000043501966 175058961 /nfs/dbraw/zinc/05/89/61/175058961.db2.gz BWEBDYZXQZKSPI-ZDUSSCGKSA-N 0 2 264.321 2.713 10 0 CFAELN CCOC(=O)[C@H](CC)C(=O)c1ccc(F)c(C)c1 ZINC000043502744 175059014 /nfs/dbraw/zinc/05/90/14/175059014.db2.gz KXVBNYIRUUXHIU-LLVKDONJSA-N 0 2 252.285 2.906 10 0 CFAELN CCOC(=O)C(CC)=C(O)c1ccc(F)c(C)c1 ZINC000043502744 175059015 /nfs/dbraw/zinc/05/90/15/175059015.db2.gz KXVBNYIRUUXHIU-LLVKDONJSA-N 0 2 252.285 2.906 10 0 CFAELN CCc1c2ccccc2oc1[C@H](C)N[C@H](C)c1nn[nH]n1 ZINC000044888203 175270889 /nfs/dbraw/zinc/27/08/89/175270889.db2.gz MHDDWNXXRGENIJ-VHSXEESVSA-N 0 2 285.351 2.920 10 0 CFAELN CCc1c2ccccc2oc1[C@H](C)N[C@@H](C)c1nn[nH]n1 ZINC000044888199 175271509 /nfs/dbraw/zinc/27/15/09/175271509.db2.gz MHDDWNXXRGENIJ-UWVGGRQHSA-N 0 2 285.351 2.920 10 0 CFAELN CCc1ccccc1NS(=O)(=O)c1c(N)cccc1F ZINC000045147438 175317117 /nfs/dbraw/zinc/31/71/17/175317117.db2.gz MYGIUBYPOXHGOW-UHFFFAOYSA-N 0 2 294.351 2.771 10 0 CFAELN CC(=O)C(C)=C(O)c1ccc(Br)cc1 ZINC000077609635 177286059 /nfs/dbraw/zinc/28/60/59/177286059.db2.gz VHDFPWHGNNPUOI-ZETCQYMHSA-N 0 2 255.111 2.857 10 0 CFAELN C[C@H]1CN(C(=O)c2cc(F)cc(Cl)c2O)CCS1 ZINC000132795640 300187125 /nfs/dbraw/zinc/18/71/25/300187125.db2.gz DHXFSNHQHKHBOB-ZETCQYMHSA-N 0 2 289.759 2.762 10 0 CFAELN CC(C)Cc1[nH+]c2cc(F)c(F)cc2n1CCC(=O)[O-] ZINC000055306329 519458564 /nfs/dbraw/zinc/45/85/64/519458564.db2.gz VOMAMXVOKJNKFF-UHFFFAOYSA-N 0 2 282.290 2.988 10 0 CFAELN CC1(C)COCCN1c1[nH+]c(C(=O)[O-])cc2ccccc21 ZINC000048946262 520508221 /nfs/dbraw/zinc/50/82/21/520508221.db2.gz CNJQORRJFOAVMP-UHFFFAOYSA-N 0 2 286.331 2.548 10 0 CFAELN O=C([O-])[C@@H]1CCC[C@H]1n1cc[nH+]c1-c1ccccc1 ZINC000062758123 526276526 /nfs/dbraw/zinc/27/65/26/526276526.db2.gz UMLIXXZNXDIOCM-CHWSQXEVSA-N 0 2 256.305 2.976 10 0 CFAELN S=c1[nH]nc(COc2ccccc2Br)o1 ZINC000064871823 526391281 /nfs/dbraw/zinc/39/12/81/526391281.db2.gz HWQTVMPGDIDBGH-UHFFFAOYSA-N 0 2 287.138 2.700 10 0 CFAELN O=C([O-])c1cccc2[nH+]c(CC[C@@H]3CCCCO3)[nH]c21 ZINC000069397917 526394144 /nfs/dbraw/zinc/39/41/44/526394144.db2.gz NMEFXGYGQBCKIH-JTQLQIEISA-N 0 2 274.320 2.763 10 0 CFAELN O=C([O-])c1cccc2[nH]c(CC[C@@H]3CCCCO3)[nH+]c21 ZINC000069397917 526394149 /nfs/dbraw/zinc/39/41/49/526394149.db2.gz NMEFXGYGQBCKIH-JTQLQIEISA-N 0 2 274.320 2.763 10 0 CFAELN CCC[C@@H]([NH2+][C@H](C)c1nc(-c2cccs2)no1)C(=O)[O-] ZINC000262234647 618134363 /nfs/dbraw/zinc/13/43/63/618134363.db2.gz AFMFQKGEULNKKG-RKDXNWHRSA-N 0 2 295.364 2.702 10 0 CFAELN CCCC[C@@H](Nc1cc(N2CCCCC2)nc[nH+]1)C(=O)[O-] ZINC000263555446 620158290 /nfs/dbraw/zinc/15/82/90/620158290.db2.gz NYTZRMSIJIOCPE-GFCCVEGCSA-N 0 2 292.383 2.522 10 0 CFAELN CCCC[C@@H](Nc1cc(N2CCCCC2)[nH+]cn1)C(=O)[O-] ZINC000263555446 620158294 /nfs/dbraw/zinc/15/82/94/620158294.db2.gz NYTZRMSIJIOCPE-GFCCVEGCSA-N 0 2 292.383 2.522 10 0 CFAELN COCC[N@H+](CC(=O)[O-])[C@@H](C)c1ccc(F)cc1Cl ZINC000086804603 179338115 /nfs/dbraw/zinc/33/81/15/179338115.db2.gz MUZGNADJRATRLX-VIFPVBQESA-N 0 2 289.734 2.573 10 0 CFAELN COCC[N@@H+](CC(=O)[O-])[C@@H](C)c1ccc(F)cc1Cl ZINC000086804603 179338116 /nfs/dbraw/zinc/33/81/16/179338116.db2.gz MUZGNADJRATRLX-VIFPVBQESA-N 0 2 289.734 2.573 10 0 CFAELN COc1cc(-c2cc(=O)c3ccc(O)cc3o2)ccc1O ZINC000006483757 290854928 /nfs/dbraw/zinc/85/49/28/290854928.db2.gz OUMMPAFEQHTYIZ-UHFFFAOYSA-N 0 2 284.267 2.880 10 0 biogenic,in-vitro CFAELN c1cc2c(s1)CC[NH2+][C@@]21CC[N@@H+](Cc2ccccc2)C1 ZINC000307204944 348397216 /nfs/dbraw/zinc/39/72/16/348397216.db2.gz GUFISNFXMOUJJM-QGZVFWFLSA-N 0 2 284.428 2.995 10 0 CFAELN CCOC(=O)c1c(C(F)(F)F)n[nH]c1C(F)(F)F ZINC000584604581 348687171 /nfs/dbraw/zinc/68/71/71/348687171.db2.gz WZSIBLHRZYGIMZ-UHFFFAOYSA-N 0 2 276.136 2.624 10 0 CFAELN O=C1C=C(O)CC[C@H](c2ccccc2)CC(=O)CC1 ZINC000584615545 348690796 /nfs/dbraw/zinc/69/07/96/348690796.db2.gz VHRJCIVYFFMPNR-ZDUSSCGKSA-N 0 2 258.317 2.832 10 0 CFAELN CCC(C)(C)C1CCC(CC(=O)[O-])(O[NH2+]C)CC1 ZINC000675053535 540300000 /nfs/dbraw/zinc/30/00/00/540300000.db2.gz IUTBPIGNMMQURN-UHFFFAOYSA-N 0 2 257.374 2.977 10 0 CFAELN CCC[N@H+](Cc1ccccc1)CC(F)(F)C(=O)[O-] ZINC000685955524 541466474 /nfs/dbraw/zinc/46/64/74/541466474.db2.gz GWKAUPWYWSANHS-UHFFFAOYSA-N 0 2 257.280 2.619 10 0 CFAELN CCC[N@@H+](Cc1ccccc1)CC(F)(F)C(=O)[O-] ZINC000685955524 541466477 /nfs/dbraw/zinc/46/64/77/541466477.db2.gz GWKAUPWYWSANHS-UHFFFAOYSA-N 0 2 257.280 2.619 10 0 CFAELN C[C@@H]1CC[C@H](C(=O)NCCc2cccc(Cl)c2)O1 ZINC000123697796 376969675 /nfs/dbraw/zinc/96/96/75/376969675.db2.gz LVBOPXKIYBJCHJ-ZWNOBZJWSA-N 0 2 267.756 2.566 10 0 CFAELN CCOc1ccc(C[N@@H+]2CCC[C@H]2Cn2cc[nH+]c2)cc1 ZINC000188397892 382406469 /nfs/dbraw/zinc/40/64/69/382406469.db2.gz WIDMNUNEDDDNIL-INIZCTEOSA-N 0 2 285.391 2.946 10 0 CFAELN CCOC(=O)c1cc(Br)c(O)cc1Cl ZINC000575700202 382790951 /nfs/dbraw/zinc/79/09/51/382790951.db2.gz QQQJSDYAEKCBKZ-UHFFFAOYSA-N 0 2 279.517 2.985 10 0 CFAELN C[C@@H](O)c1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000035188823 172043448 /nfs/dbraw/zinc/04/34/48/172043448.db2.gz ZFMBYRHUNXSNLF-SECBINFHSA-N 0 2 283.374 2.602 10 0 CFAELN Cc1ccc(S(=O)(=O)Nc2ccc([C@@H](C)O)cc2)s1 ZINC000035188866 172044153 /nfs/dbraw/zinc/04/41/53/172044153.db2.gz XXENVLYBYIAGCV-SNVBAGLBSA-N 0 2 297.401 2.911 10 0 CFAELN C[C@@H]([NH2+]Cc1coc(-c2ccc(Cl)cc2)n1)C(=O)[O-] ZINC000035387821 172169505 /nfs/dbraw/zinc/16/95/05/172169505.db2.gz GTWFGQPYOUOACL-MRVPVSSYSA-N 0 2 280.711 2.558 10 0 CFAELN CSc1nc(C(F)(F)F)c(Br)c(=O)[nH]1 ZINC000038878116 174158897 /nfs/dbraw/zinc/15/88/97/174158897.db2.gz JXGDPHLUSSRZTO-UHFFFAOYSA-N 0 2 289.076 2.685 10 0 CFAELN CCOC(=O)[C@@H](C(=O)c1ccccc1OC)C(C)C ZINC000043501919 175058906 /nfs/dbraw/zinc/05/89/06/175058906.db2.gz OCBCFDNJXOYCPD-CYBMUJFWSA-N 0 2 264.321 2.713 10 0 CFAELN CCOC(=O)C(=C(O)c1ccccc1OC)C(C)C ZINC000043501919 175058907 /nfs/dbraw/zinc/05/89/07/175058907.db2.gz OCBCFDNJXOYCPD-CYBMUJFWSA-N 0 2 264.321 2.713 10 0 CFAELN COC(=O)[C@H](C(=O)c1ccc(C)c(F)c1)C(C)C ZINC000043502578 175058989 /nfs/dbraw/zinc/05/89/89/175058989.db2.gz OEMMYOWRMIJYMM-LBPRGKRZSA-N 0 2 252.285 2.762 10 0 CFAELN CCOC(=O)[C@H](C(=O)c1ccc(F)c(F)c1)C(C)C ZINC000043502287 175059174 /nfs/dbraw/zinc/05/91/74/175059174.db2.gz FADFCXPITGNBPB-LBPRGKRZSA-N 0 2 270.275 2.983 10 0 CFAELN O=c1c2ccsc2[nH]c(=S)n1CC[C@H]1CCCO1 ZINC000044510501 175187686 /nfs/dbraw/zinc/18/76/86/175187686.db2.gz YKXFIDNSOURCJA-MRVPVSSYSA-N 0 2 282.390 2.690 10 0 CFAELN Cc1nc(C[N@@H+](C)Cc2ccccc2C(=O)[O-])cs1 ZINC000044609419 175216594 /nfs/dbraw/zinc/21/65/94/175216594.db2.gz SIFLPLPLPMICIB-UHFFFAOYSA-N 0 2 276.361 2.782 10 0 CFAELN Cc1nc(C[N@H+](C)Cc2ccccc2C(=O)[O-])cs1 ZINC000044609419 175216595 /nfs/dbraw/zinc/21/65/95/175216595.db2.gz SIFLPLPLPMICIB-UHFFFAOYSA-N 0 2 276.361 2.782 10 0 CFAELN O=C([O-])c1ccc(N[C@@H]2C[C@@H]2c2ccccc2)[nH+]c1 ZINC000044675399 175227079 /nfs/dbraw/zinc/22/70/79/175227079.db2.gz JPCFNZFPLKYPHJ-CHWSQXEVSA-N 0 2 254.289 2.748 10 0 CFAELN [NH3+]c1ccc(N[C@H]2C[C@@H]2c2ccccc2)c(C(=O)[O-])c1 ZINC000044679628 175228360 /nfs/dbraw/zinc/22/83/60/175228360.db2.gz ZQQQZHUMHIDHOS-DOMZBBRYSA-N 0 2 268.316 2.935 10 0 CFAELN O=C(O)c1cn(CCc2ccccc2)c2ccccc2c1=O ZINC000045340281 175361203 /nfs/dbraw/zinc/36/12/03/175361203.db2.gz DKABONKAWLCSRC-UHFFFAOYSA-N 0 2 293.322 2.942 10 0 CFAELN O=c1c(-c2ccc(O)cc2)coc2cccc(O)c21 ZINC000012428608 280389528 /nfs/dbraw/zinc/38/95/28/280389528.db2.gz GTKATHVTDOTYMV-UHFFFAOYSA-N 0 2 254.241 2.871 10 0 CFAELN CC(C)CN(CC(C)C)c1cccc(C(=O)[O-])[nH+]1 ZINC000051043490 519713774 /nfs/dbraw/zinc/71/37/74/519713774.db2.gz LXQDXRZFVSDNFZ-UHFFFAOYSA-N 0 2 250.342 2.898 10 0 CFAELN