smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(C)C(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(S(C)(=O)=O)sc1Cl ZINC001474939071 1069311781 /nfs/dbraw/zinc/31/17/81/1069311781.db2.gz MEWNISZOMVTEHD-GFCCVEGCSA-N -1 3 450.991 1.783 20 0 JDADHM O=S(=O)(CC[N-]S(=O)(=O)c1cc2nc(Cl)ncc2s1)NC[C@@H]1CCCCO1 ZINC001474976724 1069324692 /nfs/dbraw/zinc/32/46/92/1069324692.db2.gz XBCPEXYKPHIKEY-JTQLQIEISA-N -1 3 454.983 1.112 20 0 JDADHM COC(=O)c1nc(Cl)ccc1S(=O)(=O)[N-]CCCCN1C(=O)c2ccccc2C1=O ZINC001474976258 1069324795 /nfs/dbraw/zinc/32/47/95/1069324795.db2.gz VFWVGPGPYPZQAS-UHFFFAOYSA-N -1 3 451.888 1.876 20 0 JDADHM Cn1ncc(S(=O)(=O)[N-][C@H](Cn2cccn2)c2ccccc2)c1I ZINC001474992679 1069328704 /nfs/dbraw/zinc/32/87/04/1069328704.db2.gz AQAICJUUQFPLRP-CYBMUJFWSA-N -1 3 457.297 1.941 20 0 JDADHM Cn1ncc(S(=O)(=O)[N-][C@@H](Cn2cccn2)c2ccccc2)c1I ZINC001474992680 1069328899 /nfs/dbraw/zinc/32/88/99/1069328899.db2.gz AQAICJUUQFPLRP-ZDUSSCGKSA-N -1 3 457.297 1.941 20 0 JDADHM Cc1ncc(S(=O)(=O)[N-]C[C@H](O)COc2ccc(I)cc2)s1 ZINC001475004080 1069332143 /nfs/dbraw/zinc/33/21/43/1069332143.db2.gz XEDLOWXMCAGZME-NSHDSACASA-N -1 3 454.311 1.774 20 0 JDADHM CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)[N-]C[C@@H](O)COc1ccc(C(F)(F)F)cc1 ZINC001475006987 1069333619 /nfs/dbraw/zinc/33/36/19/1069333619.db2.gz HHXHTMHFXYOEBU-GFCCVEGCSA-N -1 3 451.423 1.632 20 0 JDADHM CCOC(=O)c1c(C)[nH]nc1S(=O)(=O)[N-]C[C@H](O)COc1ccc(C(F)(F)F)cc1 ZINC001475006988 1069333718 /nfs/dbraw/zinc/33/37/18/1069333718.db2.gz HHXHTMHFXYOEBU-LBPRGKRZSA-N -1 3 451.423 1.632 20 0 JDADHM Cc1nn2cc(Br)cnc2c1S(=O)(=O)[N-][C@H]1CCN(c2ncccc2F)C1 ZINC001475072116 1069350990 /nfs/dbraw/zinc/35/09/90/1069350990.db2.gz DPRAEMIESFTFMR-LBPRGKRZSA-N -1 3 455.313 1.892 20 0 JDADHM COC(=O)c1c(C)[nH]nc1S(=O)(=O)[N-]C[C@@H](CO)Cc1ccc(OC(F)(F)F)cc1 ZINC001475087403 1069354278 /nfs/dbraw/zinc/35/42/78/1069354278.db2.gz QHZZARSJOUOPBP-LBPRGKRZSA-N -1 3 451.423 1.533 20 0 JDADHM COC(=O)CN(C1CCCC1)S(=O)(=O)c1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1 ZINC001475087595 1069354566 /nfs/dbraw/zinc/35/45/66/1069354566.db2.gz UIRQLKKBWUEGCM-UHFFFAOYSA-N -1 3 458.480 1.634 20 0 JDADHM COc1cc(Br)c(F)cc1S(=O)(=O)[N-]C[C@H]1CCC[C@@H]1NS(C)(=O)=O ZINC001475100146 1069358086 /nfs/dbraw/zinc/35/80/86/1069358086.db2.gz REODKTFAZVYUPH-SKDRFNHKSA-N -1 3 459.359 1.593 20 0 JDADHM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)N[C@H]2CCCN(Cc3ccccn3)C2=O)cc1F ZINC001475131443 1069370647 /nfs/dbraw/zinc/37/06/47/1069370647.db2.gz CIJAMNLJEUQYEQ-KRWDZBQOSA-N -1 3 456.521 1.062 20 0 JDADHM CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCC[C@H](S(C)(=O)=O)CC2)cc1F ZINC001475233689 1069404548 /nfs/dbraw/zinc/40/45/48/1069404548.db2.gz ODSOIZQGKFQUJE-ZDUSSCGKSA-N -1 3 456.583 1.565 20 0 JDADHM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)NC[C@H](CO)Cc2ccc(F)c(F)c2)cc1F ZINC001475256653 1069414279 /nfs/dbraw/zinc/41/42/79/1069414279.db2.gz BRICBBMXBFIGRV-GFCCVEGCSA-N -1 3 452.476 1.605 20 0 JDADHM COC(=O)c1ccc(C[N-]S(=O)(=O)[C@@H]2CN(C(=O)OCc3ccccc3)C[C@H]2OC)o1 ZINC001475257810 1069415031 /nfs/dbraw/zinc/41/50/31/1069415031.db2.gz LTZMDZGFNGQHCW-QZTJIDSGSA-N -1 3 452.485 1.522 20 0 JDADHM C[C@H]1OCC[C@@]12CN(S(=O)(=O)c1ccc(S(=O)(=O)[N-]CC(F)(F)F)cc1)CCO2 ZINC001475269005 1069420282 /nfs/dbraw/zinc/42/02/82/1069420282.db2.gz MNVWDSKOGDWNGJ-IUODEOHRSA-N -1 3 458.480 1.096 20 0 JDADHM CCCNC(=O)CCn1c(Cc2ccncc2)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001501172816 1069429818 /nfs/dbraw/zinc/42/98/18/1069429818.db2.gz FUGIMRZRYCGSRZ-UHFFFAOYSA-N -1 3 477.569 1.848 20 0 JDADHM C[C@H]([N-]S(=O)(=O)c1cnn(C)c1I)[C@H](C)NC(=O)OC(C)(C)C ZINC001475322530 1069440591 /nfs/dbraw/zinc/44/05/91/1069440591.db2.gz HFAJAORUNDGZDU-IUCAKERBSA-N -1 3 458.322 1.605 20 0 JDADHM NS(=O)(=O)CCCC[N-]S(=O)(=O)c1csc(-c2cccc(Br)c2)n1 ZINC001475339158 1069444115 /nfs/dbraw/zinc/44/41/15/1069444115.db2.gz FJQXLVDYQMTNDI-UHFFFAOYSA-N -1 3 454.393 1.920 20 0 JDADHM CCCNC(=O)Cn1c([C@H]2CCCOC2)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001501203405 1069452840 /nfs/dbraw/zinc/45/28/40/1069452840.db2.gz AYLCPNOUMCHSEE-KRWDZBQOSA-N -1 3 456.547 1.366 20 0 JDADHM COC(=O)c1cnc([C@H](C)[N-]S(=O)(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)s1 ZINC001475413859 1069461952 /nfs/dbraw/zinc/46/19/52/1069461952.db2.gz ILXNJSZQMFHKNH-LBPRGKRZSA-N -1 3 459.571 1.754 20 0 JDADHM CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCN(C(C)(C)COC)CC2)cc1F ZINC001475414709 1069462685 /nfs/dbraw/zinc/46/26/85/1069462685.db2.gz YURUJLYCDAYAEY-UHFFFAOYSA-N -1 3 451.586 1.709 20 0 JDADHM Cn1ncc(S(=O)(=O)[N-]C[C@@H]2CSc3ccccc3O2)c1I ZINC001475433630 1069466644 /nfs/dbraw/zinc/46/66/44/1069466644.db2.gz HPWYAXTXBSHWFD-SECBINFHSA-N -1 3 451.311 1.856 20 0 JDADHM COC(=O)c1cc(S(=O)(=O)[N-]C[C@@H]2CN(C3CC3)C(=O)O2)c(Br)cc1F ZINC001475436324 1069466938 /nfs/dbraw/zinc/46/69/38/1069466938.db2.gz UZTSUPQWSYVFDG-SECBINFHSA-N -1 3 451.270 1.636 20 0 JDADHM COC(=O)c1cc(S(=O)(=O)[N-]C[C@H]2CN(C3CC3)C(=O)O2)c(Br)cc1F ZINC001475436325 1069467132 /nfs/dbraw/zinc/46/71/32/1069467132.db2.gz UZTSUPQWSYVFDG-VIFPVBQESA-N -1 3 451.270 1.636 20 0 JDADHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N[C@@H]2CCO[C@@H](c3cnn(C)c3)C2)c(OC)c1 ZINC001475446967 1069469793 /nfs/dbraw/zinc/46/97/93/1069469793.db2.gz NWQTUKYFOJJKNB-HZPDHXFCSA-N -1 3 458.562 1.389 20 0 JDADHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N[C@@H]2CCO[C@H](c3cnn(C)c3)C2)c(OC)c1 ZINC001475446963 1069469804 /nfs/dbraw/zinc/46/98/04/1069469804.db2.gz NWQTUKYFOJJKNB-CVEARBPZSA-N -1 3 458.562 1.389 20 0 JDADHM CCOC(=O)[C@@H](CC1(OC)CCC1)[N-]S(=O)(=O)c1cc(S(C)(=O)=O)sc1Cl ZINC001475460779 1069471805 /nfs/dbraw/zinc/47/18/05/1069471805.db2.gz FLPOBEJUBBRPAG-SNVBAGLBSA-N -1 3 459.995 1.974 20 0 JDADHM CN(C)[S@@](C)(=O)=NS(=O)(=O)[N-][C@@H](c1nccn1C)c1ccc(Br)cc1 ZINC001475515323 1069485548 /nfs/dbraw/zinc/48/55/48/1069485548.db2.gz OLKGGHDYOCSZFV-OZAJXLCCSA-N -1 3 450.384 1.681 20 0 JDADHM COC(=O)c1c(F)ccc(S(=O)(=O)[N-]C[C@@H]2CN(C)CCN2Cc2ccccc2)c1F ZINC001475538316 1069488862 /nfs/dbraw/zinc/48/88/62/1069488862.db2.gz DSWBODMSBFSQMK-MRXNPFEDSA-N -1 3 453.511 1.846 20 0 JDADHM COC(=O)c1c(F)ccc(S(=O)(=O)[N-][C@@H]2CCN(C(=O)OC(C)(C)C)C[C@@H]2O)c1F ZINC001475604731 1069503652 /nfs/dbraw/zinc/50/36/52/1069503652.db2.gz OAJDYDCZIUQCHE-NEPJUHHUSA-N -1 3 450.460 1.400 20 0 JDADHM COC(=O)c1ccc(F)c(S(=O)(=O)[N-][C@H]2CCCCN(CC(=O)OC(C)(C)C)C2=O)c1 ZINC001475608713 1069504317 /nfs/dbraw/zinc/50/43/17/1069504317.db2.gz ZSXSIFFOOHPLQU-HNNXBMFYSA-N -1 3 458.508 1.613 20 0 JDADHM Cn1ncc(S(=O)(=O)[N-]C[C@@]2(C)CN(C(=O)OC(C)(C)C)CCO2)c1Br ZINC001475656611 1069516541 /nfs/dbraw/zinc/51/65/41/1069516541.db2.gz RTLCLCLKTKOGNY-HNNXBMFYSA-N -1 3 453.359 1.487 20 0 JDADHM Cn1ncc(S(=O)(=O)[N-]CC[C@H]2CC[C@@H](C(F)(F)F)O2)c1I ZINC001475661049 1069517109 /nfs/dbraw/zinc/51/71/09/1069517109.db2.gz RKOCCUSJNNDJTG-APPZFPTMSA-N -1 3 453.224 1.803 20 0 JDADHM CCOC(=O)[C@@]1(F)CN(S(=O)(=O)c2ccc([N-]S(=O)(=O)CC)cc2OC)C[C@@H]1CC ZINC001475667547 1069520232 /nfs/dbraw/zinc/52/02/32/1069520232.db2.gz NHMYRGCXLAYQPR-SCLBCKFNSA-N -1 3 466.553 1.759 20 0 JDADHM CCOC(=O)C1(CNS(=O)(=O)c2ccc(S(=O)(=O)[N-]CC(F)(F)F)cc2)CCC1 ZINC001475673812 1069521612 /nfs/dbraw/zinc/52/16/12/1069521612.db2.gz JJXXCFTZGWTMGQ-UHFFFAOYSA-N -1 3 458.480 1.539 20 0 JDADHM Cc1cc(=O)[n-]c(N2CC[C@@H](NS(=O)(=O)c3cc4c(cc3Cl)CCCC(=O)N4)C2)n1 ZINC001475678401 1069522992 /nfs/dbraw/zinc/52/29/92/1069522992.db2.gz MOCREVLUKJSWBZ-CYBMUJFWSA-N -1 3 451.936 1.976 20 0 JDADHM CCN(C)C(=O)Cn1c(Cc2cccnc2)nnc1N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC001501426939 1069528248 /nfs/dbraw/zinc/52/82/48/1069528248.db2.gz SHCBBLXBJOQXHA-UHFFFAOYSA-N -1 3 463.542 1.410 20 0 JDADHM CCN(C)C(=O)Cn1c(Cc2csc(C)n2)nnc1N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC001501426923 1069528325 /nfs/dbraw/zinc/52/83/25/1069528325.db2.gz RWYIMNMJURHTNY-UHFFFAOYSA-N -1 3 483.598 1.780 20 0 JDADHM O=c1cc(CNS(=O)(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)nc(C2CC2)[n-]1 ZINC001475684154 1069525404 /nfs/dbraw/zinc/52/54/04/1069525404.db2.gz SLNPNJJWQIABDK-UHFFFAOYSA-N -1 3 452.558 1.713 20 0 JDADHM CCN(C)C(=O)Cn1c(Cc2ccccn2)nnc1N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC001501426429 1069525928 /nfs/dbraw/zinc/52/59/28/1069525928.db2.gz ADTDNBPIZMFCKW-UHFFFAOYSA-N -1 3 463.542 1.410 20 0 JDADHM CN(C[C@@H]1CCN1C(=O)OC(C)(C)C)S(=O)(=O)c1ccc([N-]S(C)(=O)=O)c(F)c1 ZINC001475732925 1069537004 /nfs/dbraw/zinc/53/70/04/1069537004.db2.gz BZNJZWULQJTTIQ-LBPRGKRZSA-N -1 3 451.542 1.827 20 0 JDADHM CC(C)CC(=O)NCCc1ccc(S(=O)(=O)N[C@H]2CCN(c3cc(=O)[n-]cn3)C2)s1 ZINC001475760815 1069542632 /nfs/dbraw/zinc/54/26/32/1069542632.db2.gz XSGPWSFUMVIYDV-AWEZNQCLSA-N -1 3 453.590 1.506 20 0 JDADHM CC(C)CC(=O)NCCc1ccc(S(=O)(=O)N[C@@H]2CCN(c3cc(=O)[n-]cn3)C2)s1 ZINC001475760816 1069542764 /nfs/dbraw/zinc/54/27/64/1069542764.db2.gz XSGPWSFUMVIYDV-CQSZACIVSA-N -1 3 453.590 1.506 20 0 JDADHM COC(=O)[C@H](C[N-]S(=O)(=O)c1cnn(C)c1I)CC1CCCC1 ZINC001475767979 1069544179 /nfs/dbraw/zinc/54/41/79/1069544179.db2.gz HZXXBVRWOVSYMD-NSHDSACASA-N -1 3 455.318 1.673 20 0 JDADHM CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCN(Cc3ccnn3C)CC2)cc1F ZINC001475792333 1069549085 /nfs/dbraw/zinc/54/90/85/1069549085.db2.gz ZCWJEFKVQRGLQY-UHFFFAOYSA-N -1 3 459.569 1.217 20 0 JDADHM CS(=O)(=O)CCOc1ccc(NC(=O)NCc2c(F)cccc2[N-]S(C)(=O)=O)cc1 ZINC001476860708 1069784191 /nfs/dbraw/zinc/78/41/91/1069784191.db2.gz OGFQQCVYKRJRRL-UHFFFAOYSA-N -1 3 459.521 1.942 20 0 JDADHM O=C(NCC[N-]S(=O)(=O)c1ccc(Cl)s1)NCc1cccnc1N1CCOCC1 ZINC001477245520 1069807427 /nfs/dbraw/zinc/80/74/27/1069807427.db2.gz CSQJTWWDANREPN-UHFFFAOYSA-N -1 3 459.981 1.411 20 0 JDADHM CNS(=O)(=O)c1ccc([C@H](C)NC(=O)N2CCC[C@H](C[N-]C(=O)C(F)(F)F)C2)cc1 ZINC001477562884 1069833537 /nfs/dbraw/zinc/83/35/37/1069833537.db2.gz QJBNOLBNUONJFR-QWHCGFSZSA-N -1 3 450.483 1.756 20 0 JDADHM COc1ccc(CN2CC[C@H](NC(=O)N3CCC[C@@H](C[N-]C(=O)C(F)(F)F)C3)C2=O)cc1 ZINC001477893755 1069872537 /nfs/dbraw/zinc/87/25/37/1069872537.db2.gz HGWCOFJUXMXWAB-RDJZCZTQSA-N -1 3 456.465 1.896 20 0 JDADHM COc1ccc(S(=O)(=O)[N-]c2cccc(CNC(=O)N(C[C@H](C)O)[C@H](C)CO)c2)cc1 ZINC001477901785 1069874186 /nfs/dbraw/zinc/87/41/86/1069874186.db2.gz WNIMXBAAKIGWOX-CVEARBPZSA-N -1 3 451.545 1.769 20 0 JDADHM COc1ccc(S(=O)(=O)[N-]c2cccc(CNC(=O)N3CC(S(C)(=O)=O)C3)c2)cc1 ZINC001477901551 1069874265 /nfs/dbraw/zinc/87/42/65/1069874265.db2.gz QMVGLQDFVROKSF-UHFFFAOYSA-N -1 3 453.542 1.434 20 0 JDADHM O=C(NCC[N-]S(=O)(=O)c1ccc(Cl)s1)N[C@@H]1CCCC[C@H]1N1CCOCC1 ZINC001478141736 1069902908 /nfs/dbraw/zinc/90/29/08/1069902908.db2.gz HDWXGFMNXQWLEV-ZIAGYGMSSA-N -1 3 451.014 1.622 20 0 JDADHM COCCCNC(=O)[C@@H](C)N1CCN(C(=O)NCc2ccc([O-])c(Br)c2)CC1 ZINC001478219152 1069928702 /nfs/dbraw/zinc/92/87/02/1069928702.db2.gz UJSKRKVIQXGWNX-CQSZACIVSA-N -1 3 457.369 1.523 20 0 JDADHM COCCCS(=O)(=O)N1CCN(C(=O)NCc2ccc([O-])c(Br)c2)CC1 ZINC001478219125 1069928740 /nfs/dbraw/zinc/92/87/40/1069928740.db2.gz SDKYJHPCAIZFOC-UHFFFAOYSA-N -1 3 450.355 1.348 20 0 JDADHM 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JDADHM C[C@@H]1CN(C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3F)cc2)CCN1S(C)(=O)=O ZINC001470124591 1068704513 /nfs/dbraw/zinc/70/45/13/1068704513.db2.gz SBYKHOKUQVPPNO-CQSZACIVSA-N -1 3 455.533 1.732 20 0 JDADHM O=C(NCCN1CCN(c2ncccn2)CC1)c1c[n-]c2ccc(Br)cc2c1=O ZINC001470328121 1068745811 /nfs/dbraw/zinc/74/58/11/1068745811.db2.gz OMJSCRMRSOTSGI-UHFFFAOYSA-N -1 3 457.332 1.633 20 0 JDADHM COC(=O)[C@H](Cc1ccccc1O)[N-]C(=O)C(F)(F)c1ccc(OCC(=O)N(C)C)cc1 ZINC001470336011 1068746739 /nfs/dbraw/zinc/74/67/39/1068746739.db2.gz QVEFZQXQIBKNKI-KRWDZBQOSA-N -1 3 450.438 1.852 20 0 JDADHM Cc1nc(C)c(CC(=O)N2CCN(C(=O)N3CCN(Cc4ccccc4)CC3)CC2)c(=O)[n-]1 ZINC001470573152 1068783492 /nfs/dbraw/zinc/78/34/92/1068783492.db2.gz XCCYHMKKEGHILV-UHFFFAOYSA-N -1 3 452.559 1.424 20 0 JDADHM O=C(NCCCc1c[n-][nH]c1=O)c1cc(I)ccc1N1CCOCC1 ZINC001470577884 1068785852 /nfs/dbraw/zinc/78/58/52/1068785852.db2.gz BWNYJYATICZWGH-LBPRGKRZSA-N -1 3 456.284 1.370 20 0 JDADHM C[C@@H]1CN(c2nc3ccccc3nc2SCC(=O)NCCCc2c[n-][nH]c2=O)C[C@H](C)O1 ZINC001470577911 1068786471 /nfs/dbraw/zinc/78/64/71/1068786471.db2.gz CHIRHPRAJSPGFG-XHSDSOJGSA-N -1 3 456.572 1.964 20 0 JDADHM CC(C)(C)OC(=O)NCc1cc(=O)[n-]c(CNC(=O)N2CCOC3(CCOCC3)CC2)n1 ZINC001470861948 1068818625 /nfs/dbraw/zinc/81/86/25/1068818625.db2.gz CFVOGZKOQICVFC-UHFFFAOYSA-N -1 3 451.524 1.688 20 0 JDADHM CC(C)(C)OC(=O)N1CCOC[C@H]1CNC(=O)N1CCC[C@@H](C[N-]C(=O)C(F)(F)F)C1 ZINC001471028037 1068830803 /nfs/dbraw/zinc/83/08/03/1068830803.db2.gz JXUCGMJXXOTJKI-UONOGXRCSA-N -1 3 452.474 1.722 20 0 JDADHM CC(C)(C)OC(=O)N1CCOC[C@H]1CNC(=O)N1CCC[C@H](C[N-]C(=O)C(F)(F)F)C1 ZINC001471028040 1068830811 /nfs/dbraw/zinc/83/08/11/1068830811.db2.gz JXUCGMJXXOTJKI-ZIAGYGMSSA-N -1 3 452.474 1.722 20 0 JDADHM CNC(=O)NC[C@H]1CCCCN1C(=O)CC[N-]S(=O)(=O)c1c(Cl)cccc1Cl ZINC001471159823 1068839506 /nfs/dbraw/zinc/83/95/06/1068839506.db2.gz FGLOKPCPSQAQDH-GFCCVEGCSA-N -1 3 451.376 1.972 20 0 JDADHM O=C(CSCC(=O)N1CCOCC1)N1C[C@H](CC[N-]C(=O)C(F)(F)F)c2ccccc21 ZINC001471252528 1068846313 /nfs/dbraw/zinc/84/63/13/1068846313.db2.gz SYXJDSCGSMSPLM-AWEZNQCLSA-N -1 3 459.490 1.777 20 0 JDADHM CN(C(=O)N[C@@H]1CCN(c2cc(=O)[n-]cn2)C1)C1(CNC(=O)OC(C)(C)C)CCOCC1 ZINC001471524854 1068875567 /nfs/dbraw/zinc/87/55/67/1068875567.db2.gz YPXYOYSARHIHTG-OAHLLOKOSA-N -1 3 450.540 1.476 20 0 JDADHM O=C(N[C@H]1CCCN(CCN2CCOCC2)C1)c1cc(I)ccc1[O-] ZINC001471536739 1068876054 /nfs/dbraw/zinc/87/60/54/1068876054.db2.gz AYTOYNPBNXSLEG-HNNXBMFYSA-N -1 3 459.328 1.523 20 0 JDADHM CNS(=O)(=O)c1ccc(Br)c(C(=O)N2Cc3nc(C4CC4)[n-]c(=O)c3C2)c1 ZINC001471676655 1068891548 /nfs/dbraw/zinc/89/15/48/1068891548.db2.gz DOUQIZVIMYAZQQ-UHFFFAOYSA-N -1 3 453.318 1.886 20 0 JDADHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(C4CN(C)C4)CC3)cc2)cc1 ZINC001471807962 1068911480 /nfs/dbraw/zinc/91/14/80/1068911480.db2.gz PDBQGDVWHIJAAQ-UHFFFAOYSA-N -1 3 458.584 1.958 20 0 JDADHM COc1ccc(N2C[C@@H](C(=O)N[C@@H]3CCCN(c4nc(C)cc(=O)[n-]4)C3)CC2=O)c(OC)c1 ZINC001471856518 1068918610 /nfs/dbraw/zinc/91/86/10/1068918610.db2.gz SDMMGUIOTDNMJH-JKSUJKDBSA-N -1 3 455.515 1.646 20 0 JDADHM CON(C)S(=O)(=O)c1cc(C(=O)N2CCN(c3nc(C)cc(=O)[n-]3)CC2)ccc1Cl ZINC001471912775 1068927958 /nfs/dbraw/zinc/92/79/58/1068927958.db2.gz XXNCIWUKPVOBKC-UHFFFAOYSA-N -1 3 455.924 1.288 20 0 JDADHM O=C(c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)N1CCC(O)(COCCO)CC1 ZINC001471935448 1068932433 /nfs/dbraw/zinc/93/24/33/1068932433.db2.gz ORZRJCLEUNPATP-UHFFFAOYSA-N -1 3 452.504 1.603 20 0 JDADHM Cc1cc(=O)[n-]c(N2CCC(NC(=O)Cc3csc([C@@H]4CCS(=O)(=O)C4)n3)CC2)n1 ZINC001472024471 1068942076 /nfs/dbraw/zinc/94/20/76/1068942076.db2.gz PEGCPWCZINOBPL-CYBMUJFWSA-N -1 3 451.574 1.177 20 0 JDADHM O=C(CC[N-]S(=O)(=O)c1c(Cl)cccc1Cl)NCCS(=O)(=O)N1CCCC1 ZINC001472134672 1068956427 /nfs/dbraw/zinc/95/64/27/1068956427.db2.gz ISVGTTBZAJBXPO-UHFFFAOYSA-N -1 3 458.389 1.204 20 0 JDADHM O=C(NCC1(OCCO)CCC(C(F)F)CC1)c1nn(-c2ccc(F)cc2)c(=O)cc1[O-] ZINC001472156480 1068961437 /nfs/dbraw/zinc/96/14/37/1068961437.db2.gz CMGMLMNGWMBSJM-UHFFFAOYSA-N -1 3 455.433 1.807 20 0 JDADHM O=C(NCC1(OCCO)CCC(C(F)F)CC1)c1nn(-c2ccc(F)cc2)c([O-])cc1=O ZINC001472156480 1068961443 /nfs/dbraw/zinc/96/14/43/1068961443.db2.gz CMGMLMNGWMBSJM-UHFFFAOYSA-N -1 3 455.433 1.807 20 0 JDADHM COCCNS(=O)(=O)c1cccc(C(=O)Nc2cc(C(=O)OCc3ccccc3)n[n-]2)c1 ZINC001472240609 1068974635 /nfs/dbraw/zinc/97/46/35/1068974635.db2.gz FEGLLNJKVMUZAE-UHFFFAOYSA-N -1 3 458.496 1.944 20 0 JDADHM COCCNS(=O)(=O)c1cccc(C(=O)Nc2cc(C(=O)OCc3ccccc3)[n-]n2)c1 ZINC001472240609 1068974654 /nfs/dbraw/zinc/97/46/54/1068974654.db2.gz FEGLLNJKVMUZAE-UHFFFAOYSA-N -1 3 458.496 1.944 20 0 JDADHM CS(=O)(=O)c1cc(Br)cc(C(=O)N[C@@H]2CCN(c3cc(=O)[n-]cn3)C2)c1F ZINC001472252772 1068977590 /nfs/dbraw/zinc/97/75/90/1068977590.db2.gz DVADOGLJUOBUNZ-SNVBAGLBSA-N -1 3 459.297 1.496 20 0 JDADHM O=C(N[C@@H]1CCN(c2cc(=O)[n-]cn2)C1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 ZINC001472253663 1068978453 /nfs/dbraw/zinc/97/84/53/1068978453.db2.gz UIJXSBDDZKTDGH-NEPJUHHUSA-N -1 3 457.965 1.445 20 0 JDADHM O=C(N[C@H]1CCN(c2cc(=O)[n-]cn2)C1)[C@H]1CCCN1S(=O)(=O)c1ccc(Cl)s1 ZINC001472253664 1068978475 /nfs/dbraw/zinc/97/84/75/1068978475.db2.gz UIJXSBDDZKTDGH-NWDGAFQWSA-N -1 3 457.965 1.445 20 0 JDADHM COC(=O)c1cc2n(n1)CCC[C@@H]2NC(=O)c1c(F)ccc(S(=O)(=O)[N-]C2CC2)c1F ZINC001472265485 1068980133 /nfs/dbraw/zinc/98/01/33/1068980133.db2.gz BDUXAUNHVRACIJ-LBPRGKRZSA-N -1 3 454.455 1.654 20 0 JDADHM COC(=O)C1CC2(C1)C[C@@H](NC(=O)c1c[n-]c3c(Cl)cccc3c1=O)CCS2(=O)=O ZINC001472275871 1068982036 /nfs/dbraw/zinc/98/20/36/1068982036.db2.gz SYFSLTOAKXCQPX-BIAXGUISSA-N -1 3 452.916 1.810 20 0 JDADHM Cc1nccc(N[C@@H]2COCC[C@@H]2NC(=O)C[N-]S(=O)(=O)c2c(Cl)cccc2Cl)n1 ZINC001472383212 1069001543 /nfs/dbraw/zinc/00/15/43/1069001543.db2.gz GICXOMDNGKNVPT-LSDHHAIUSA-N -1 3 474.370 1.756 20 0 JDADHM C[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)NCCNC(=O)c1ccc([O-])cc1 ZINC001472490323 1069015913 /nfs/dbraw/zinc/01/59/13/1069015913.db2.gz GIJFECOQBKMQEC-LBPRGKRZSA-N -1 3 459.446 1.624 20 0 JDADHM Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)NC[C@H](O)COc1cccc(Cl)c1Cl ZINC001472495612 1069016472 /nfs/dbraw/zinc/01/64/72/1069016472.db2.gz UKXFMLPMXAYPSR-NSHDSACASA-N -1 3 452.316 1.433 20 0 JDADHM O=C(CNC(=O)c1cc(I)c[nH]1)Nc1cccc2c(=O)[nH][n-]c(=O)c12 ZINC001472496374 1069017114 /nfs/dbraw/zinc/01/71/14/1069017114.db2.gz YLKWWGWAYNOECK-UHFFFAOYSA-N -1 3 453.196 1.342 20 0 JDADHM Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)N1CCO[C@@H](c2ccccc2Br)C1 ZINC001472500178 1069019119 /nfs/dbraw/zinc/01/91/19/1069019119.db2.gz UCJSSFZESMIIID-OAHLLOKOSA-N -1 3 458.334 1.932 20 0 JDADHM CC(C)(C)NS(=O)(=O)c1ccc(C(=O)[N-]c2cc(S(=O)(=O)N3CCCC3)ccn2)o1 ZINC001472555112 1069030481 /nfs/dbraw/zinc/03/04/81/1069030481.db2.gz BPQYVZLEDRVDNN-UHFFFAOYSA-N -1 3 456.546 1.788 20 0 JDADHM CCN(CC)S(=O)(=O)c1ccc(OC)c(NC(=O)CSc2ncc(C(=O)OC)[n-]2)c1 ZINC001473018993 1069060561 /nfs/dbraw/zinc/06/05/61/1069060561.db2.gz CLBADHHEXNKMTP-UHFFFAOYSA-N -1 3 456.546 1.966 20 0 JDADHM CC/C=C/Cn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001499795038 1069089493 /nfs/dbraw/zinc/08/94/93/1069089493.db2.gz LJUASUGJOPWNAH-CDVVCGDMSA-N -1 3 462.576 1.523 20 0 JDADHM CNS(=O)(=O)c1ccc([C@@H](C)NCc2nc(=O)c3c(C)c(C(=O)OC)sc3[n-]2)cc1 ZINC001473340323 1069125776 /nfs/dbraw/zinc/12/57/76/1069125776.db2.gz UXYBLVAKAZNZGV-LLVKDONJSA-N -1 3 450.542 1.839 20 0 JDADHM CCC[C@@H](C)C(=O)NCCn1c(-c2cnccn2)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001499990257 1069168977 /nfs/dbraw/zinc/16/89/77/1069168977.db2.gz UAWXGROOSKLNSW-GOSISDBHSA-N -1 3 492.584 1.956 20 0 JDADHM CCC[C@H](C)C(=O)NCCn1c(-c2cnccn2)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001499990258 1069169485 /nfs/dbraw/zinc/16/94/85/1069169485.db2.gz UAWXGROOSKLNSW-SFHVURJKSA-N -1 3 492.584 1.956 20 0 JDADHM CCOC(=O)c1cnn2cc(CN3CCC([C@@H]4OCC[C@H]4[N-]C(=O)C(F)(F)F)CC3)cnc12 ZINC001474522407 1069246913 /nfs/dbraw/zinc/24/69/13/1069246913.db2.gz SWWZNAPABUDEPX-SJORKVTESA-N -1 3 469.464 1.954 20 0 JDADHM CCCCn1c([C@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC001500490182 1069254781 /nfs/dbraw/zinc/25/47/81/1069254781.db2.gz JWLHTKOAMMQZKJ-LJQANCHMSA-N -1 3 492.602 1.079 20 0 JDADHM CCCCn1c([C@@H]2CN(S(C)(=O)=O)CCO2)nnc1N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC001500490181 1069254906 /nfs/dbraw/zinc/25/49/06/1069254906.db2.gz JWLHTKOAMMQZKJ-IBGZPJMESA-N -1 3 492.602 1.079 20 0 JDADHM CS(=O)(=O)c1cc(S(=O)(=O)[N-]Cc2ccnc(N3CCOCC3)c2)c(Cl)s1 ZINC001474815339 1069266804 /nfs/dbraw/zinc/26/68/04/1069266804.db2.gz XALDEUDYFFQODE-UHFFFAOYSA-N -1 3 451.979 1.515 20 0 JDADHM Cc1nn2cc(Br)cnc2c1S(=O)(=O)[N-]Cc1cccc(C(=O)N(C)C)c1 ZINC001474827761 1069274319 /nfs/dbraw/zinc/27/43/19/1069274319.db2.gz GOHPFBXZNVBKTN-UHFFFAOYSA-N -1 3 452.334 1.981 20 0 JDADHM CS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCC2(N3CCSCC3)CCCC2)cc1F ZINC001474831583 1069275858 /nfs/dbraw/zinc/27/58/58/1069275858.db2.gz LDPPYVGMHNGFQV-UHFFFAOYSA-N -1 3 451.611 1.837 20 0 JDADHM CCS(=O)(=O)[N-]c1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2c2ccccc2)c(OC)c1 ZINC001474922012 1069306702 /nfs/dbraw/zinc/30/67/02/1069306702.db2.gz JEQSHAQHWPDRHQ-SFHVURJKSA-N -1 3 453.542 1.319 20 0 JDADHM CC[C@H](C)[C@@H]([N-]S(=O)(=O)C[C@H]1CN(C)CCO1)C(=O)Nc1cccc(N2CCCC2)c1 ZINC001474928700 1069307382 /nfs/dbraw/zinc/30/73/82/1069307382.db2.gz SWGGETXBNOWUJR-IOMROCGXSA-N -1 3 452.621 1.890 20 0 JDADHM CC[C@H](C)[C@H]([N-]S(=O)(=O)C[C@H]1CN(C)CCO1)C(=O)Nc1cccc(N2CCCC2)c1 ZINC001474928702 1069307676 /nfs/dbraw/zinc/30/76/76/1069307676.db2.gz SWGGETXBNOWUJR-WMQCIHAUSA-N -1 3 452.621 1.890 20 0 JDADHM CS[C@H](C)Cn1c(CN2CCCC2=O)nnc1N1CCN(C(=O)c2ccc([O-])cc2)CC1 ZINC001505176717 1072401874 /nfs/dbraw/zinc/40/18/74/1072401874.db2.gz RFYSMWJKYFELED-MRXNPFEDSA-N -1 3 458.588 1.820 20 0 JDADHM CC(=O)NCCCn1c([C@@H]2CCCOC2)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001508401136 1073212135 /nfs/dbraw/zinc/21/21/35/1073212135.db2.gz IKJMSLPFBTUOOR-GOSISDBHSA-N -1 3 456.547 1.366 20 0 JDADHM CC(C)(C)c1nnc(N2CCN(C(=O)c3ccccc3[O-])CC2)n1CCN1CCCS1(=O)=O ZINC001508517450 1073271918 /nfs/dbraw/zinc/27/19/18/1073271918.db2.gz VHYYRCPSKHIXJT-UHFFFAOYSA-N -1 3 476.603 1.279 20 0 JDADHM CC(C)C(=O)NCCn1c(Cc2cccnc2)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001508822702 1073399728 /nfs/dbraw/zinc/39/97/28/1073399728.db2.gz VMKYXCYQASWVFV-UHFFFAOYSA-N -1 3 477.569 1.704 20 0 JDADHM CC(C)Cc1nnc(N2CCN(C(=O)c3ccccc3[O-])CC2)n1C[C@H]1CCCS(=O)(=O)C1 ZINC001509206896 1073529769 /nfs/dbraw/zinc/52/97/69/1073529769.db2.gz CHRVDVDEUIYERL-GOSISDBHSA-N -1 3 475.615 1.969 20 0 JDADHM CC(C)CCn1c([C@@H](C)NS(C)(=O)=O)nnc1N1CCN(C(=O)c2ccccc2[O-])CC1 ZINC001509303315 1073559753 /nfs/dbraw/zinc/55/97/53/1073559753.db2.gz REGUNSBERZBSRK-MRXNPFEDSA-N -1 3 464.592 1.602 20 0 JDADHM CCCS(=O)(=O)[N-]c1ccc(S(=O)(=O)NCc2n[nH]cc2Br)cc1F ZINC001474935174 1069309135 /nfs/dbraw/zinc/30/91/35/1069309135.db2.gz HKCBXYBFTHHMLO-UHFFFAOYSA-N -1 3 455.331 1.942 20 0 JDADHM O=C([C@@H]1CCS(=O)(=O)[C@H]2CN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C[C@@H]21)N1CCOCC1 ZINC001164802648 721605113 /nfs/dbraw/zinc/60/51/13/721605113.db2.gz SDEXRDXQIYJVTL-UTUOFQBUSA-N -1 3 482.962 1.062 20 0 JDADHM O=C([C@@H]1CCS(=O)(=O)[C@H]2CN(C(F)(F)c3cc(Cl)nc(=S)[n-]3)C[C@H]21)N1CCOCC1 ZINC001164802650 721605180 /nfs/dbraw/zinc/60/51/80/721605180.db2.gz SDEXRDXQIYJVTL-WOPDTQHZSA-N -1 3 482.962 1.062 20 0 JDADHM Cn1cc(C(=O)NC[C@@H]2OC[C@@H]3CN(C(F)(F)c4cc(Cl)nc(=S)[n-]4)CC[C@H]23)cn1 ZINC001164956778 722031761 /nfs/dbraw/zinc/03/17/61/722031761.db2.gz JSDBZYIRVFRYLB-AVGNSLFASA-N -1 3 458.922 1.968 20 0 JDADHM CC(=O)[N-]S(=O)(=O)c1ccc(N2CCC3(CC2)COCCN(Cc2ccncc2)C3)nc1 ZINC001164963475 722060704 /nfs/dbraw/zinc/06/07/04/722060704.db2.gz ZPLXJANGYSSGLX-UHFFFAOYSA-N -1 3 459.572 1.420 20 0 JDADHM CN(C)C(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cc(S(C)(=O)=O)sc1Cl ZINC001474939172 1069311580 /nfs/dbraw/zinc/31/15/80/1069311580.db2.gz MEWNISZOMVTEHD-LBPRGKRZSA-N -1 3 450.991 1.783 20 0 JDADHM COC(=O)c1ccc(S(=O)(=O)[N-]CC(=O)N2CCN(c3cccc(Cl)c3)CC2)s1 ZINC001474939378 1069311742 /nfs/dbraw/zinc/31/17/42/1069311742.db2.gz PZDWFQJDQZPXHR-UHFFFAOYSA-N -1 3 457.961 1.815 20 0 JDADHM CN(C)C(=O)[C@@H]1CCC[C@H]([N-]S(=O)(=O)c2cc(C(N)=O)c(F)cc2Br)C1 ZINC001474978431 1069325176 /nfs/dbraw/zinc/32/51/76/1069325176.db2.gz IFJIQFWYQVQBIO-ZJUUUORDSA-N -1 3 450.330 1.612 20 0 JDADHM CCc1ccc([C@@H](COC)[N-]S(=O)(=O)c2ccc(OC)c([C@]3(C)NC(=O)NC3=O)c2)o1 ZINC001474982458 1069326281 /nfs/dbraw/zinc/32/62/81/1069326281.db2.gz FECOIYVUWTVQHG-QRWLVFNGSA-N -1 3 451.501 1.571 20 0 JDADHM Cc1ncc(S(=O)(=O)[N-]C[C@@H](O)COc2ccc(I)cc2)s1 ZINC001475004079 1069332066 /nfs/dbraw/zinc/33/20/66/1069332066.db2.gz XEDLOWXMCAGZME-LLVKDONJSA-N -1 3 454.311 1.774 20 0 JDADHM CCOC(=O)c1cc(CS(=O)(=O)[N-]C[C@H](O)COc2cccc(C(F)(F)F)c2)on1 ZINC001475007666 1069333584 /nfs/dbraw/zinc/33/35/84/1069333584.db2.gz PPIHJEPLNBQPLS-LBPRGKRZSA-N -1 3 452.407 1.729 20 0 JDADHM COC[C@](C)(CC(=O)OC)[N-]S(=O)(=O)c1cc(C(=O)OC)c(F)cc1Br ZINC001475030903 1069339394 /nfs/dbraw/zinc/33/93/94/1069339394.db2.gz RXFFLKFJZITCBP-HNNXBMFYSA-N -1 3 456.286 1.621 20 0 JDADHM CC[S@](=O)[C@H]1CCC[C@H](NS(=O)(=O)c2ccc([N-]S(=O)(=O)CC)cc2OC)C1 ZINC001475044769 1069343809 /nfs/dbraw/zinc/34/38/09/1069343809.db2.gz JESCIIWBOJPBAP-NVJDNPAZSA-N -1 3 452.620 1.815 20 0 JDADHM COc1cc(OC)cc(N2CC[C@H]([N-]S(=O)(=O)C[C@H]3CC[C@H](C(F)(F)F)O3)C2=O)c1 ZINC001475063188 1069347605 /nfs/dbraw/zinc/34/76/05/1069347605.db2.gz YZTSWKFKDLCCGD-UHOFOFEASA-N -1 3 452.451 1.838 20 0 JDADHM COc1cc(OC)cc(N2CC[C@H]([N-]S(=O)(=O)C[C@@H]3CC[C@H](C(F)(F)F)O3)C2=O)c1 ZINC001475063191 1069347668 /nfs/dbraw/zinc/34/76/68/1069347668.db2.gz YZTSWKFKDLCCGD-VBNZEHGJSA-N -1 3 452.451 1.838 20 0 JDADHM 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