smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)[N-]C(=O)OCC)c1 ZINC000016558021 487592760 /nfs/dbraw/zinc/59/27/60/487592760.db2.gz LBEDVDMTOCMGRA-UHFFFAOYSA-N -1 3 368.367 0.028 50 30 FCEAHM N#CCCN1CCN(C[C@H](CC(=O)Nc2cccc(O)c2)C(=O)[O-])CC1 ZINC000071282916 488377040 /nfs/dbraw/zinc/37/70/40/488377040.db2.gz NIAYWSGVGXFEIL-AWEZNQCLSA-N -1 3 360.414 0.953 50 30 FCEAHM Cn1c(=O)[n-]c(=O)c2cc(C(=O)OCCNc3ncccc3C#N)cnc21 ZINC000096004170 488488577 /nfs/dbraw/zinc/48/85/77/488488577.db2.gz JIJWYDQLHMLJIW-UHFFFAOYSA-N -1 3 366.337 0.157 50 30 FCEAHM CC([O-])=C1C=CC(=NC(=O)CNC(=O)N[C@H]2CCS(=O)(=O)C2)C=C1 ZINC000334158976 489267109 /nfs/dbraw/zinc/26/71/09/489267109.db2.gz OHGIMKVJJHDYPF-ZDUSSCGKSA-N -1 3 353.400 0.398 50 30 FCEAHM N#Cc1cccnc1N1CCC(NC(=O)CC[C@@H]2NC(=O)[N-]C2=O)CC1 ZINC000091694582 526751557 /nfs/dbraw/zinc/75/15/57/526751557.db2.gz SOQJAQWYQYZEFZ-ZDUSSCGKSA-N -1 3 356.386 0.026 50 30 FCEAHM C=CCn1nc(C(=O)[O-])c2c1CC[C@@H](NCCN(C)S(C)(=O)=O)C2 ZINC000067975312 205043619 /nfs/dbraw/zinc/04/36/19/205043619.db2.gz HAIHKEKKLUUOEC-LLVKDONJSA-N -1 3 356.448 0.106 50 30 FCEAHM Cc1nc(S(=O)(=O)[N-]CCC(=O)NCc2ccc(C#N)cc2)cn1C ZINC000058341812 205271813 /nfs/dbraw/zinc/27/18/13/205271813.db2.gz CWLDRLZEQWTEAK-UHFFFAOYSA-N -1 3 361.427 0.585 50 30 FCEAHM COC(=O)Cc1cc(=O)[n-]c(NC(=N)Nc2cc(OC)cc(OC)c2)n1 ZINC000020064192 487609517 /nfs/dbraw/zinc/60/95/17/487609517.db2.gz LPWIAQRUYXKDSG-UHFFFAOYSA-N -1 3 361.358 0.973 50 30 FCEAHM C=CCN1C[C@@]2(C(=O)[O-])CN(CC(=O)N3CCc4ccccc43)C[C@H]2C1=O ZINC000077440929 488413622 /nfs/dbraw/zinc/41/36/22/488413622.db2.gz GRTAGWPWFLSJGL-YWZLYKJASA-N -1 3 369.421 0.607 50 30 FCEAHM N#Cc1ccccc1CN1CCN(C(=O)CC[C@@H]2NC(=O)[N-]C2=O)CC1 ZINC000091616846 526735950 /nfs/dbraw/zinc/73/59/50/526735950.db2.gz YXXUIVGTMYEZGR-HNNXBMFYSA-N -1 3 355.398 0.191 50 30 FCEAHM Nc1c(-c2nc3ccccc3[nH]2)c([O-])cn1-c1ccc(S(N)(=O)=O)cc1 ZINC000005009270 487485103 /nfs/dbraw/zinc/48/51/03/487485103.db2.gz LQFKPORKGYJAGR-UHFFFAOYSA-N -1 3 369.406 0.927 50 30 FCEAHM N#CC1=C([O-])NC(N2CCOCC2)=NC12CCN(Cc1ccccc1)CC2 ZINC000013719064 487565913 /nfs/dbraw/zinc/56/59/13/487565913.db2.gz LXBDREXPOQOPIR-QGZVFWFLSA-N -1 3 367.453 0.979 50 30 FCEAHM CC(C)(O)C#Cc1ccc(C(=O)N2CCc3c(nc(N)[n-]c3=O)C2)cc1 ZINC000071775920 488377354 /nfs/dbraw/zinc/37/73/54/488377354.db2.gz QFBSCRCOZHXSHR-UHFFFAOYSA-N -1 3 352.394 0.673 50 30 FCEAHM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCN([C@@H]2CN3CCC2CC3)CC1 ZINC000077470132 488414032 /nfs/dbraw/zinc/41/40/32/488414032.db2.gz JQSPHJNJWIFIOY-QGZVFWFLSA-N -1 3 355.442 0.819 50 30 FCEAHM N#Cc1ccc(S(=O)(=O)[N-]CCN2CCCS2(=O)=O)c(Cl)c1 ZINC000330761325 489140373 /nfs/dbraw/zinc/14/03/73/489140373.db2.gz MVNFHVXLRUSLPM-UHFFFAOYSA-N -1 3 363.848 0.525 50 30 FCEAHM C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3cc4c(c(OC)c3)OCO4)C[C@H]2C1=O ZINC000077406340 488412479 /nfs/dbraw/zinc/41/24/79/488412479.db2.gz CSPFWCDBZYLZFP-DJJJIMSYSA-N -1 3 374.393 0.955 50 30 FCEAHM C=CCN1C[C@@]2(C(=O)[O-])C[N@H+](Cc3c([O-])c(C)ncc3CO)C[C@H]2C1=O ZINC000077458388 1219718109 /nfs/dbraw/zinc/71/81/09/1219718109.db2.gz AUDIMSKJRFMCFL-KSSFIOAISA-N -1 3 361.398 0.119 50 30 FCEAHM C=CCN1C[C@@]2(C(=O)[O-])C[N@@H+](Cc3c([O-])c(C)ncc3CO)C[C@H]2C1=O ZINC000077458388 1219718111 /nfs/dbraw/zinc/71/81/11/1219718111.db2.gz AUDIMSKJRFMCFL-KSSFIOAISA-N -1 3 361.398 0.119 50 30 FCEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@@]1(C)CCS(=O)(=O)C1 ZINC000007988686 206214758 /nfs/dbraw/zinc/21/47/58/206214758.db2.gz JLDGYRVKUUNRIL-INIZCTEOSA-N -1 3 351.428 0.489 50 30 FCEAHM Cn1cnc(S(=O)(=O)[N-][C@H]2CC[C@H](Oc3nccnc3C#N)CC2)c1 ZINC000244986216 206560995 /nfs/dbraw/zinc/56/09/95/206560995.db2.gz JKVZLDFAIQKBCR-HAQNSBGRSA-N -1 3 362.415 0.750 50 30 FCEAHM CC([O-])=C1C=CC(=NC(=O)[C@H](C)NC(=O)N[C@H]2CCS(=O)(=O)C2)C=C1 ZINC000334158965 489267057 /nfs/dbraw/zinc/26/70/57/489267057.db2.gz MJYCITQZOKFPRY-HZMBPMFUSA-N -1 3 367.427 0.787 50 30 FCEAHM N#CCCN(CCC#N)C(=O)C[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000281061877 526453825 /nfs/dbraw/zinc/45/38/25/526453825.db2.gz YUUUZEFTIBCWDL-UHFFFAOYSA-N -1 3 365.371 0.529 50 30 FCEAHM C=CCN1C[C@@]2(C(=O)[O-])CN(Cc3cnc(NC(C)C)nc3)C[C@H]2C1=O ZINC000072422599 488380457 /nfs/dbraw/zinc/38/04/57/488380457.db2.gz RMQCACOAEAGSTO-KSSFIOAISA-N -1 3 359.430 0.828 50 30 FCEAHM Cc1ccc(C#N)c(N2CCN(C)[C@@]3(C2)CCC(=O)N(CC(=O)[O-])CC3)n1 ZINC000091794040 132203943 /nfs/dbraw/zinc/20/39/43/132203943.db2.gz XFDAGOQWRWIRJJ-IBGZPJMESA-N -1 3 371.441 0.849 50 30 FCEAHM CCOC(=O)C(C#N)=N[N-]c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000004194525 520398464 /nfs/dbraw/zinc/39/84/64/520398464.db2.gz FTCRXQOUNUHNTJ-NBVRZTHBSA-N -1 3 366.399 0.562 50 30 FCEAHM Cn1c(N)c(/N=C/c2ccc(Br)cc2[O-])c(=O)n(C)c1=O ZINC000002597995 487470432 /nfs/dbraw/zinc/47/04/32/487470432.db2.gz KRVQQKQTJLQNIW-OMCISZLKSA-N -1 3 353.176 0.885 50 30 FCEAHM CC(C)(C)c1cc(C=NNC2=NCCN2)c([O-])c(C=NNC2=NCCN2)c1 ZINC000225438270 518991267 /nfs/dbraw/zinc/99/12/67/518991267.db2.gz YZSNVNIXIFDGGE-HIWNQQMRSA-N -1 3 370.461 0.455 50 30 FCEAHM N#Cc1cccnc1N1CCC(NC(=O)CC[C@H]2NC(=O)[N-]C2=O)CC1 ZINC000091694580 526751260 /nfs/dbraw/zinc/75/12/60/526751260.db2.gz SOQJAQWYQYZEFZ-CYBMUJFWSA-N -1 3 356.386 0.026 50 30 FCEAHM NC(=N[N-]S(=O)(=O)c1ccccc1OC(F)(F)F)c1cnccn1 ZINC000004394859 526806036 /nfs/dbraw/zinc/80/60/36/526806036.db2.gz BBWQNCFKLHLKMV-UHFFFAOYSA-N -1 3 361.305 0.974 50 30 FCEAHM O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1c[n-]nn1 ZINC000328814595 546524181 /nfs/dbraw/zinc/52/41/81/546524181.db2.gz NVELGBFCRVQETC-UHFFFAOYSA-N -1 3 357.417 0.392 50 30 FCEAHM O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cnn[n-]1 ZINC000328814595 546524188 /nfs/dbraw/zinc/52/41/88/546524188.db2.gz NVELGBFCRVQETC-UHFFFAOYSA-N -1 3 357.417 0.392 50 30 FCEAHM O=C(NCc1ccc(S(=O)(=O)N2CCOCC2)s1)c1cn[n-]n1 ZINC000328814595 546524192 /nfs/dbraw/zinc/52/41/92/546524192.db2.gz NVELGBFCRVQETC-UHFFFAOYSA-N -1 3 357.417 0.392 50 30 FCEAHM N#CCCNC(=O)COC(=O)c1sccc1S(=O)(=O)[N-]C1CC1 ZINC000010566107 487534744 /nfs/dbraw/zinc/53/47/44/487534744.db2.gz NJBVEJAZSSEQLR-UHFFFAOYSA-N -1 3 357.413 0.375 50 30 FCEAHM CNS(=O)(=O)c1cccc(C([O-])=C(C#N)C(=O)Nc2ccccn2)c1 ZINC000103555881 522305937 /nfs/dbraw/zinc/30/59/37/522305937.db2.gz QCPSBUSABBTYMQ-CYBMUJFWSA-N -1 3 358.379 0.951 50 30 FCEAHM CCOc1ccc(S(=O)(=O)NN=Cc2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000004473873 207021449 /nfs/dbraw/zinc/02/14/49/207021449.db2.gz HKGPLFRJRCFDFF-NVNXTCNLSA-N -1 3 352.372 0.083 50 30 FCEAHM CC[C@@]1(c2ccccc2)NC(=O)N([N-]C(=O)Cn2cnc(C#N)n2)C1=O ZINC000021915025 487618924 /nfs/dbraw/zinc/61/89/24/487618924.db2.gz PMLWLDURIYGWHY-INIZCTEOSA-N -1 3 353.342 0.038 50 30 FCEAHM CCN(CC)S(=O)(=O)c1ccc(N=Nc2c(N)[nH]c(=O)[n-]c2=O)cc1 ZINC000100846332 488494552 /nfs/dbraw/zinc/49/45/52/488494552.db2.gz AOJVFWMCQNYVQB-YBFXNURJSA-N -1 3 366.403 0.506 50 30 FCEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N[C@]1(C)CCS(=O)(=O)C1 ZINC000007988685 487511153 /nfs/dbraw/zinc/51/11/53/487511153.db2.gz JLDGYRVKUUNRIL-MRXNPFEDSA-N -1 3 351.428 0.489 50 30 FCEAHM CN1C(=O)C[C@@H](C(=O)[O-])C12CCN(Cc1ccc(C#CCO)s1)CC2 ZINC000095385450 488483154 /nfs/dbraw/zinc/48/31/54/488483154.db2.gz HJSGPDSONYHLSZ-HNNXBMFYSA-N -1 3 362.451 0.989 50 30 FCEAHM C=C(C)CN(CC)C(=O)COC(=O)Cn1[n-]c(=O)c2ccccc2c1=O ZINC000003297055 518590870 /nfs/dbraw/zinc/59/08/70/518590870.db2.gz BCFFGPBNLXQVQA-UHFFFAOYSA-N -1 3 359.382 0.658 50 30 FCEAHM CCCCn1c2nc(CCC(=O)N[O-])n(CC(C)C)c2c(=O)[nH]c1=O ZINC000012576299 207396804 /nfs/dbraw/zinc/39/68/04/207396804.db2.gz VBXJUNYDNOFSSN-UHFFFAOYSA-N -1 3 351.407 0.780 50 30 FCEAHM CN(Cc1cc(C#N)ccc1F)C(=O)CN1CCC[C@@]2(C1)NC(=O)[N-]C2=O ZINC000170618058 488814458 /nfs/dbraw/zinc/81/44/58/488814458.db2.gz CSSBLLOYPCKEKT-SFHVURJKSA-N -1 3 373.388 0.330 50 30 FCEAHM Cn1cnc(S(=O)(=O)[N-]CC2CCN(c3nccnc3C#N)CC2)c1 ZINC000206606549 132267860 /nfs/dbraw/zinc/26/78/60/132267860.db2.gz IRQJZNHZLRKSRE-UHFFFAOYSA-N -1 3 361.431 0.277 50 30 FCEAHM CC([O-])=C1C=CC(=NC(=O)CNC(=O)N[C@@H]2CCS(=O)(=O)C2)C=C1 ZINC000334158975 489266888 /nfs/dbraw/zinc/26/68/88/489266888.db2.gz OHGIMKVJJHDYPF-CYBMUJFWSA-N -1 3 353.400 0.398 50 30 FCEAHM Cc1cc(=O)[n-]c(CCNC(=O)N2CCN(c3ncccc3C#N)CC2)n1 ZINC000426387316 489564795 /nfs/dbraw/zinc/56/47/95/489564795.db2.gz RNCQTDQACUQBHD-UHFFFAOYSA-N -1 3 367.413 0.832 50 30 FCEAHM C=CCN1C[C@@H]2CN(S(=O)(=O)c3c(C)n[nH]c3C)C[C@]2(C(=O)[O-])C1 ZINC000219560137 836024804 /nfs/dbraw/zinc/02/48/04/836024804.db2.gz YWYVZKWFRGPVOX-IUODEOHRSA-N -1 3 354.432 0.220 50 30 FCEAHM Nc1nonc1C(=O)NCC/N=C/c1cc(Br)ccc1[O-] ZINC000002249373 210386230 /nfs/dbraw/zinc/38/62/30/210386230.db2.gz LXMBLEOWKRZRSW-GIDUJCDVSA-N -1 3 354.164 0.969 50 30 FCEAHM C=CCN1CCN(S(=O)(=O)c2sc3c(c2C(=O)[O-])CCNC3)CC1 ZINC000067850563 488356918 /nfs/dbraw/zinc/35/69/18/488356918.db2.gz QVGYKIUAJWRLKN-UHFFFAOYSA-N -1 3 371.484 0.584 50 30 FCEAHM Cn1c(N)c(N=Cc2cc(Br)ccc2[O-])c(=O)n(C)c1=O ZINC000254434991 674870424 /nfs/dbraw/zinc/87/04/24/674870424.db2.gz VBXCXYWAILCLTE-UHFFFAOYSA-N -1 3 353.176 0.885 50 30 FCEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(c2cnccn2)CC1 ZINC000011545051 487543031 /nfs/dbraw/zinc/54/30/31/487543031.db2.gz JGWUYRBQCRXTKI-UHFFFAOYSA-N -1 3 366.425 0.935 50 30 FCEAHM N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)Cc2cnc[n-]c2=O)cc1 ZINC000219100359 488443690 /nfs/dbraw/zinc/44/36/90/488443690.db2.gz WPXGDROHFPROHT-HZPDHXFCSA-N -1 3 354.366 0.537 50 30 FCEAHM O=S1(=O)N=C(N(CCO)/N=C/c2cccc(O)c2[O-])c2ccccc21 ZINC000001461826 527315604 /nfs/dbraw/zinc/31/56/04/527315604.db2.gz CPOFPWDCILWTJP-LICLKQGHSA-N -1 3 361.379 0.875 50 30 FCEAHM Cn1c(/N=C/c2cc(Br)ccc2[O-])c(N)c(=O)n(C)c1=O ZINC000008375513 487516546 /nfs/dbraw/zinc/51/65/46/487516546.db2.gz UNXZFSXWOWYUCQ-OMCISZLKSA-N -1 3 353.176 0.885 50 30 FCEAHM CC([O-])=C1C=CC(=NC(=O)[C@H](C)NC(=O)N[C@@H]2CCS(=O)(=O)C2)C=C1 ZINC000334158966 489267382 /nfs/dbraw/zinc/26/73/82/489267382.db2.gz MJYCITQZOKFPRY-IINYFYTJSA-N -1 3 367.427 0.787 50 30 FCEAHM CN(C)c1nc2c(c(=O)[n-]1)CCN(C(=O)c1ccc(C#CC(C)(C)O)o1)C2 ZINC000071749838 210062858 /nfs/dbraw/zinc/06/28/58/210062858.db2.gz GATKCZPIEXERKY-UHFFFAOYSA-N -1 3 370.409 0.750 50 30 FCEAHM Cn1c(N)c(/N=C/c2cc(Br)ccc2[O-])c(=O)n(C)c1=O ZINC000003251631 487470665 /nfs/dbraw/zinc/47/06/65/487470665.db2.gz VBXCXYWAILCLTE-OMCISZLKSA-N -1 3 353.176 0.885 50 30 FCEAHM CN(Cc1cc(C#N)ccc1F)C(=O)CN1CCC[C@]2(C1)NC(=O)[N-]C2=O ZINC000170618057 488814282 /nfs/dbraw/zinc/81/42/82/488814282.db2.gz CSSBLLOYPCKEKT-GOSISDBHSA-N -1 3 373.388 0.330 50 30 FCEAHM N#CCCN1CCN(C[C@@H](CC(=O)Nc2cccc(O)c2)C(=O)[O-])CC1 ZINC000071282917 221338642 /nfs/dbraw/zinc/33/86/42/221338642.db2.gz NIAYWSGVGXFEIL-CQSZACIVSA-N -1 3 360.414 0.953 50 30 FCEAHM C=CCN1C[C@@H]2CN(S(=O)(=O)N3CCC(C)CC3)C[C@]2(C(=O)[O-])C1 ZINC000091474844 210070559 /nfs/dbraw/zinc/07/05/59/210070559.db2.gz FANOSBQRUUYQOY-GDBMZVCRSA-N -1 3 357.476 0.468 50 30 FCEAHM Cc1ccc(C#N)c(N2CCN(C)[C@]3(C2)CCC(=O)N(CC(=O)[O-])CC3)n1 ZINC000230200657 132289170 /nfs/dbraw/zinc/28/91/70/132289170.db2.gz XFDAGOQWRWIRJJ-LJQANCHMSA-N -1 3 371.441 0.849 50 30 FCEAHM CCn1c([N-][NH+]=Cc2ccc(N(C)C)cc2)nc2c1c([O-])nc(=O)n2C ZINC000003893136 487473521 /nfs/dbraw/zinc/47/35/21/487473521.db2.gz AZUPLZKUKBZJFM-VCHYOVAHSA-N -1 3 355.402 0.955 50 30 biogenic FCEAHM COc1nc2ccn(CCNc3nc(C)cc(=O)[n-]3)c(=O)c2cc1C#N ZINC000067934612 221306217 /nfs/dbraw/zinc/30/62/17/221306217.db2.gz YDQXPQQZCCBKHU-UHFFFAOYSA-N -1 3 352.354 0.781 50 30 FCEAHM COc1cccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)c1[O-] ZINC000020636235 220337187 /nfs/dbraw/zinc/33/71/87/220337187.db2.gz TVTJXSVBEXZTEK-UHFFFAOYSA-N -1 3 353.338 0.467 50 30 FCEAHM COc1ccc(C(=O)NCc2nnc(SCC(=O)N[O-])n2C)cc1 ZINC000004270215 487475862 /nfs/dbraw/zinc/47/58/62/487475862.db2.gz NWMXOGBIBLOMAP-UHFFFAOYSA-N -1 3 351.388 0.351 50 30 FCEAHM Cc1[n-]c(=O)c(C#N)cc1C(=O)N1CCN([C@H]2CN3CCC2CC3)CC1 ZINC000077470133 488414012 /nfs/dbraw/zinc/41/40/12/488414012.db2.gz JQSPHJNJWIFIOY-KRWDZBQOSA-N -1 3 355.442 0.819 50 30 FCEAHM N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)Cc2cnc[n-]c2=O)cc1 ZINC000223431566 488448305 /nfs/dbraw/zinc/44/83/05/488448305.db2.gz JMIKOTMUVAFDFO-HZPDHXFCSA-N -1 3 354.366 0.537 50 30 FCEAHM N#CC1=C([O-])NC(N2CCOCC2)=NC12CCN(Cc1ccccc1)CC2 ZINC000013719068 220089300 /nfs/dbraw/zinc/08/93/00/220089300.db2.gz LXBDREXPOQOPIR-KRWDZBQOSA-N -1 3 367.453 0.979 50 30 FCEAHM COc1cc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)ccc1[O-] ZINC000020636217 220337975 /nfs/dbraw/zinc/33/79/75/220337975.db2.gz FEZCPNCJJIWVFB-UHFFFAOYSA-N -1 3 353.338 0.467 50 30 FCEAHM CCOc1ccc(S(=O)(=O)NN=Cc2c(C)[nH]c(=O)[n-]c2=O)cc1 ZINC000002298837 487470228 /nfs/dbraw/zinc/47/02/28/487470228.db2.gz HKGPLFRJRCFDFF-OVCLIPMQSA-N -1 3 352.372 0.083 50 30 FCEAHM C=CCN1C[C@@H]2CN(S(=O)(=O)N3CCCCCC3)C[C@]2(C(=O)[O-])C1 ZINC000091444601 488463332 /nfs/dbraw/zinc/46/33/32/488463332.db2.gz XXGWDAHNRPYWDR-GDBMZVCRSA-N -1 3 357.476 0.612 50 30 FCEAHM N#Cc1ccccc1CN1CCN(C(=O)CC[C@H]2NC(=O)[N-]C2=O)CC1 ZINC000091616845 526735200 /nfs/dbraw/zinc/73/52/00/526735200.db2.gz YXXUIVGTMYEZGR-OAHLLOKOSA-N -1 3 355.398 0.191 50 30 FCEAHM C=CCn1nc(C(=O)[O-])c2c1CC[C@H](NCCN(C)S(C)(=O)=O)C2 ZINC000067975314 221312229 /nfs/dbraw/zinc/31/22/29/221312229.db2.gz HAIHKEKKLUUOEC-NSHDSACASA-N -1 3 356.448 0.106 50 30 FCEAHM CC[C@]1(c2ccccc2)NC(=O)N([N-]C(=O)Cn2cnc(C#N)n2)C1=O ZINC000021915029 220370915 /nfs/dbraw/zinc/37/09/15/220370915.db2.gz PMLWLDURIYGWHY-MRXNPFEDSA-N -1 3 353.342 0.038 50 30 FCEAHM CN1C(=O)C[C@H](C(=O)[O-])C12CCN(Cc1ccc(C#CCO)s1)CC2 ZINC000095385449 488483703 /nfs/dbraw/zinc/48/37/03/488483703.db2.gz HJSGPDSONYHLSZ-OAHLLOKOSA-N -1 3 362.451 0.989 50 30 FCEAHM CNS(=O)(=O)c1cccc(C([O-])=C(C#N)C(=O)Nc2ccccn2)c1 ZINC000103555889 522304422 /nfs/dbraw/zinc/30/44/22/522304422.db2.gz QCPSBUSABBTYMQ-ZDUSSCGKSA-N -1 3 358.379 0.951 50 30 FCEAHM C=CCN1C(=O)C(=O)N(CC(=O)c2ccc([N-]S(C)(=O)=O)cc2)C1=O ZINC000006590843 526401578 /nfs/dbraw/zinc/40/15/78/526401578.db2.gz ZUERDKAMIQDKMT-UHFFFAOYSA-N -1 3 365.367 0.218 50 30 FCEAHM COC(=O)C(=N[N-]c1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)=O ZINC000100846288 522739694 /nfs/dbraw/zinc/73/96/94/522739694.db2.gz RKUVJLQZTNLOPM-SAPNQHFASA-N -1 3 369.399 0.237 50 30 FCEAHM