smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1c(Cl)cc(C(=O)[O-])cc1NC(=O)COc1ccccc1 ZINC000020143716 202033821 /nfs/dbraw/zinc/03/38/21/202033821.db2.gz MPGMLTKBSUMXBO-UHFFFAOYSA-N -1 0 335.743 3.064 40 0 EGABRM CCOC(=O)c1c(C)nc([N-]c2nc(C)c3ccccc3n2)nc1C ZINC000020634088 202051530 /nfs/dbraw/zinc/05/15/30/202051530.db2.gz BGBDMZKAOPYJNX-UHFFFAOYSA-N -1 0 337.383 3.265 40 0 EGABRM O=C([O-])[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000035898192 202310942 /nfs/dbraw/zinc/31/09/42/202310942.db2.gz KCSHSAGRKWPIRW-XWSJACJDSA-N -1 0 341.451 3.215 40 0 EGABRM Cc1cc([N-]S(=O)(=O)c2ccc(Br)s2)ccn1 ZINC000074932216 202373148 /nfs/dbraw/zinc/37/31/48/202373148.db2.gz ZFFGPEIXFWBTGO-UHFFFAOYSA-N -1 0 333.232 3.015 40 0 EGABRM C[C@@H](CCc1ccccc1)NC(=O)[C@@H]1C2CCC(CC2)[C@@H]1C(=O)[O-] ZINC000040488452 202443931 /nfs/dbraw/zinc/44/39/31/202443931.db2.gz PQDZNBIUIOMHAV-AZDPWQEDSA-N -1 0 329.440 3.261 40 0 EGABRM CC(C)(C)OC(=O)N[C@@]1(C(=O)[O-])CC[C@H](OCc2ccccc2)C1 ZINC000039927563 201088344 /nfs/dbraw/zinc/08/83/44/201088344.db2.gz YPFOFJJESUHXBY-KSSFIOAISA-N -1 0 335.400 3.104 40 0 EGABRM O=C([O-])[C@@H]1CC(=O)N(c2cccc(-c3nc4ccccc4s3)c2)C1 ZINC000045958771 201106303 /nfs/dbraw/zinc/10/63/03/201106303.db2.gz SWEMKKRKKNAGLT-GFCCVEGCSA-N -1 0 338.388 3.401 40 0 EGABRM CCCCCNS(=O)(=O)c1ccc(NCCCC)c(C(=O)[O-])c1 ZINC000217647924 241266131 /nfs/dbraw/zinc/26/61/31/241266131.db2.gz PKZIPFPIGWEHLE-UHFFFAOYSA-N -1 0 342.461 3.065 40 0 EGABRM CCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCC(=O)[O-])cc1 ZINC000225744334 242015409 /nfs/dbraw/zinc/01/54/09/242015409.db2.gz TXRQEMFZDXPCNJ-SFHVURJKSA-N -1 0 337.416 3.464 40 0 EGABRM CC(C)c1ccc(OCC(=O)Nc2ccc(CC(=O)[O-])cc2)cc1 ZINC000020143933 212106038 /nfs/dbraw/zinc/10/60/38/212106038.db2.gz DDEQDJPNWBWAIB-UHFFFAOYSA-N -1 0 327.380 3.455 40 0 EGABRM c1csc([N-]c2nccc([C@H]3CCCN3Cc3ccncc3)n2)n1 ZINC000072377626 203208440 /nfs/dbraw/zinc/20/84/40/203208440.db2.gz YYAAPESGEUZCSI-OAHLLOKOSA-N -1 0 338.440 3.409 40 0 EGABRM O=C([O-])[C@H]1CC[C@H](C(=O)N(Cc2ccccc2)C[C@@H]2CCCO2)CC1 ZINC000262732201 245151493 /nfs/dbraw/zinc/15/14/93/245151493.db2.gz BDQITHNLWLGPBI-BZSNNMDCSA-N -1 0 345.439 3.085 40 0 EGABRM O=C([O-])CN(Cc1ccc(F)cc1)C(=O)C1CCC(F)(F)CC1 ZINC000262895377 245236387 /nfs/dbraw/zinc/23/63/87/245236387.db2.gz IFURJGCSPRRHJA-UHFFFAOYSA-N -1 0 329.318 3.064 40 0 EGABRM CCCCC(=O)NC(=S)Nc1cc(/C=C/C(=O)[O-])ccc1Cl ZINC000226356747 205131387 /nfs/dbraw/zinc/13/13/87/205131387.db2.gz NGPIKRJKFRASGW-SOFGYWHQSA-N -1 0 340.832 3.441 40 0 EGABRM Cc1sc(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])nc1CC(C)C ZINC000005792479 205777969 /nfs/dbraw/zinc/77/79/69/205777969.db2.gz MENIVXUJYPKFGB-WVWOOGAGSA-N -1 0 336.457 3.335 40 0 EGABRM COc1cccc(-n2c(SCC(=O)[O-])nnc2-c2ccccc2)c1 ZINC000000410591 206239832 /nfs/dbraw/zinc/23/98/32/206239832.db2.gz QBECQIYKMQURBS-UHFFFAOYSA-N -1 0 341.392 3.120 40 0 EGABRM CCOc1ccc(NC(=O)COc2cc(Cl)ccc2C(=O)[O-])cc1 ZINC000013085331 207281936 /nfs/dbraw/zinc/28/19/36/207281936.db2.gz XLCAFFOJTDDUAD-UHFFFAOYSA-N -1 0 349.770 3.454 40 0 EGABRM O=C([O-])c1ccc(C(=O)N[C@H]2CCCOc3cc(Cl)ccc32)o1 ZINC000191680286 304238525 /nfs/dbraw/zinc/23/85/25/304238525.db2.gz JMHOMWFSIYRXNS-NSHDSACASA-N -1 0 335.743 3.275 40 0 EGABRM CC[C@H](C)OC(=O)[C@H]1CC=CC[C@@H]1C(=O)Nc1ccccc1C(=O)[O-] ZINC000000136112 287625335 /nfs/dbraw/zinc/62/53/35/287625335.db2.gz YXHCDTBEGKXJDL-IHRRRGAJSA-N -1 0 345.395 3.247 40 0 EGABRM CC[C@H]1CN(c2ccc(C(=O)[O-])cc2)CCN1C(=O)OC(C)(C)C ZINC000039952703 288300180 /nfs/dbraw/zinc/30/01/80/288300180.db2.gz FQTLQJRZZVAKAT-AWEZNQCLSA-N -1 0 334.416 3.221 40 0 EGABRM COc1cc([C@@H](OCCC(=O)[O-])C(F)(F)F)cc(Cl)c1OC ZINC000095096465 454195313 /nfs/dbraw/zinc/19/53/13/454195313.db2.gz IQCPQSIOQBCOFH-GFCCVEGCSA-N -1 0 342.697 3.452 40 0 EGABRM CC(C)(C(=O)[O-])C(=O)NCc1ccc(-c2ccc3c(c2)CCO3)cc1 ZINC000578073053 324914048 /nfs/dbraw/zinc/91/40/48/324914048.db2.gz YIPCJNCKYJIHSJ-UHFFFAOYSA-N -1 0 339.391 3.016 40 0 EGABRM COc1cc(Cn2c(C(=O)[O-])cc3sccc32)cc(OC)c1OC ZINC000001350583 452654948 /nfs/dbraw/zinc/65/49/48/452654948.db2.gz KXKWIVWECXYPJA-UHFFFAOYSA-N -1 0 347.392 3.475 40 0 EGABRM Cc1cc(Cl)ccc1OCCCC(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000002042187 452684872 /nfs/dbraw/zinc/68/48/72/452684872.db2.gz QFYZHERKTMOPIY-CQSZACIVSA-N -1 0 341.835 3.423 40 0 EGABRM O=C([O-])[C@@H]1[C@H](C(=O)Nc2ccc(Br)cc2)[C@@H]2CC[C@H]1C2 ZINC000006731570 452977581 /nfs/dbraw/zinc/97/75/81/452977581.db2.gz AOLQTZSSHPNIJO-DTVLGXAZSA-N -1 0 338.201 3.135 40 0 EGABRM CCc1cccc(C)c1NS(=O)(=O)c1ccc(F)c(C(=O)[O-])c1 ZINC000007053463 453023793 /nfs/dbraw/zinc/02/37/93/453023793.db2.gz JKXQYLYNVKYLCM-UHFFFAOYSA-N -1 0 337.372 3.196 40 0 EGABRM CN(C[C@@H](Cc1cccc(Cl)c1)C(=O)[O-])C(=O)OC(C)(C)C ZINC000012648622 453387514 /nfs/dbraw/zinc/38/75/14/453387514.db2.gz QZYXAJKHVMWBGA-GFCCVEGCSA-N -1 0 327.808 3.450 40 0 EGABRM Cc1cccc(NC(=O)c2ccccc2NC(=O)/C=C\C(=O)[O-])c1C ZINC000038784969 453941684 /nfs/dbraw/zinc/94/16/84/453941684.db2.gz HAHLAUWODROHLS-KHPPLWFESA-N -1 0 338.363 3.135 40 0 EGABRM CCc1ccc([C@@H](C)NC(=O)c2ccccc2[N-]S(C)(=O)=O)cc1 ZINC000041298321 453961748 /nfs/dbraw/zinc/96/17/48/453961748.db2.gz IFSLVCBKNWFKCK-CYBMUJFWSA-N -1 0 346.452 3.112 40 0 EGABRM COc1ccc(-c2nc(N3CCCC3)sc2CC(=O)[O-])c(C)c1 ZINC000095097173 454195600 /nfs/dbraw/zinc/19/56/00/454195600.db2.gz ZZTHEZWVOCMTQX-UHFFFAOYSA-N -1 0 332.425 3.354 40 0 EGABRM Cc1ccc([C@H]2C[C@@H]2C(=O)N[C@@H](CC(=O)[O-])c2ccccc2)s1 ZINC000096403824 454322135 /nfs/dbraw/zinc/32/21/35/454322135.db2.gz GNJKOGPTFKTSIX-KKUMJFAQSA-N -1 0 329.421 3.492 40 0 EGABRM O=S(=O)([N-]c1c(F)cccc1N1CCCC1)c1cccs1 ZINC000096416293 454332791 /nfs/dbraw/zinc/33/27/91/454332791.db2.gz FUMMICYGYQMCOC-UHFFFAOYSA-N -1 0 326.418 3.288 40 0 EGABRM O=C([O-])C1CCN(c2cc(-c3ccc(F)cc3)nc(C3CC3)n2)CC1 ZINC000096516936 454374122 /nfs/dbraw/zinc/37/41/22/454374122.db2.gz XVUNZFALYMPOOC-UHFFFAOYSA-N -1 0 341.386 3.461 40 0 EGABRM CCCCCCOc1ccc(/C=C/C(=O)NCCC(=O)[O-])cc1OC ZINC000062714586 454386295 /nfs/dbraw/zinc/38/62/95/454386295.db2.gz DSIOAKIBZYDOIP-CSKARUKUSA-N -1 0 349.427 3.258 40 0 EGABRM Cc1ccc(C)c(-n2nc(C(=O)[O-])c(N(C)Cc3ccccc3)n2)c1 ZINC000256048842 455878886 /nfs/dbraw/zinc/87/88/86/455878886.db2.gz WOQVBIHNJXJWJQ-UHFFFAOYSA-N -1 0 336.395 3.219 40 0 EGABRM CCc1nc(CNC(=O)C[C@@H](CC(=O)[O-])c2cccs2)cs1 ZINC000223121870 456053895 /nfs/dbraw/zinc/05/38/95/456053895.db2.gz NBWSCTQRZNVKHR-JTQLQIEISA-N -1 0 338.454 3.032 40 0 EGABRM CC[C@H](Sc1n[nH]c(-c2ccccc2Br)n1)C(=O)[O-] ZINC000224976556 456071060 /nfs/dbraw/zinc/07/10/60/456071060.db2.gz JQRNVRACPDCPPT-VIFPVBQESA-N -1 0 342.218 3.190 40 0 EGABRM CCN1C(=O)S/C(=C/c2cccn2-c2cccc(C(=O)[O-])c2)C1=O ZINC000409068162 457592732 /nfs/dbraw/zinc/59/27/32/457592732.db2.gz HOMWJWMJHIULBC-GXDHUFHOSA-N -1 0 342.376 3.232 40 0 EGABRM CC(C)n1ccc(C(=O)NCc2c(C(=O)[O-])sc3ccsc32)n1 ZINC000583059992 459473885 /nfs/dbraw/zinc/47/38/85/459473885.db2.gz HAVMGQNQTXEYTG-UHFFFAOYSA-N -1 0 349.437 3.368 40 0 EGABRM CC[N@H+](Cc1ccc(Cl)s1)CC1(O)CCC(C(=O)[O-])CC1 ZINC000574996017 459906601 /nfs/dbraw/zinc/90/66/01/459906601.db2.gz QRCKTFDCCCEISJ-UHFFFAOYSA-N -1 0 331.865 3.229 40 0 EGABRM O=C([O-])CCc1ccc(NC(=O)c2cc3c(s2)CCOC3)cc1 ZINC000262051989 599772438 /nfs/dbraw/zinc/77/24/38/599772438.db2.gz ADKFZKSEABVFRU-UHFFFAOYSA-N -1 0 331.393 3.090 40 0 EGABRM O=C([O-])CC[C@H]1C[C@@H](C(=O)Nc2ccc(Cl)c3cccnc23)CO1 ZINC000901941900 1317500180 /nfs/dbraw/zinc/50/01/80/1317500180.db2.gz FWYTWOCKGUZGIK-MNOVXSKESA-N -1 0 348.786 3.097 40 0 EGABRM Cc1cc(Br)ccc1[C@H]1CCCN1C(=O)[C@@H](C)C(=O)[O-] ZINC000902198619 1317541916 /nfs/dbraw/zinc/54/19/16/1317541916.db2.gz FTOFFGVDVYDBEG-ZWNOBZJWSA-N -1 0 340.217 3.142 40 0 EGABRM CO[C@H]1CC[C@@H]1N(C)Cc1csc(-c2ccc(C(=O)[O-])cc2)n1 ZINC000903946699 981072271 /nfs/dbraw/zinc/07/22/71/981072271.db2.gz LJSGCNJVFSVGML-GJZGRUSLSA-N -1 0 332.425 3.118 40 0 EGABRM Cc1ccc(C)c(-n2c(=O)c3ccccc3nc2SCC(=O)[O-])c1 ZINC000004216007 210144795 /nfs/dbraw/zinc/14/47/95/210144795.db2.gz ZINNTBNHAKUYJQ-UHFFFAOYSA-N -1 0 340.404 3.179 40 0 EGABRM CC(C)=C[C@H]1[C@@H](C(=O)N(C)Cc2nc(=O)c3sccc3[n-]2)C1(C)C ZINC000025471376 202131807 /nfs/dbraw/zinc/13/18/07/202131807.db2.gz XTSTVDQMEPSUSJ-FZMZJTMJSA-N -1 0 345.468 3.181 40 0 EGABRM COC(=O)NC(=S)N1CCn2c3ccc(C)cc3c3c2[C@H]1CCC3 ZINC000004455886 291189530 /nfs/dbraw/zinc/18/95/30/291189530.db2.gz DTHKQFFZMNSQSW-OAHLLOKOSA-N -1 0 343.452 3.284 40 0 EGABRM CCC[C@@H](C)NS(=O)(=O)c1ccc(N[C@@H](C)CC)c(C(=O)[O-])c1 ZINC000217656171 241265541 /nfs/dbraw/zinc/26/55/41/241265541.db2.gz PBEIBZYRPCPNIQ-NWDGAFQWSA-N -1 0 342.461 3.062 40 0 EGABRM COc1cccc(OC)c1C(=O)NC(=S)Nc1ccccc1[S-] ZINC000021596214 212233889 /nfs/dbraw/zinc/23/38/89/212233889.db2.gz XODLACIYMBZRNJ-UHFFFAOYSA-N -1 0 348.449 3.119 40 0 EGABRM Cc1nc(CCC(=O)[O-])cc([C@@H]2CCCN2Cc2ccc(F)cc2)n1 ZINC000257241676 244245029 /nfs/dbraw/zinc/24/50/29/244245029.db2.gz HZBHVAOGVHRZJI-SFHVURJKSA-N -1 0 343.402 3.278 40 0 EGABRM CC(C)(C)OC(=O)N[C@@H](C(=O)[O-])c1ccc(OC(F)(F)F)cc1 ZINC000095748950 203768060 /nfs/dbraw/zinc/76/80/60/203768060.db2.gz ACVWOMTWTVMAES-SNVBAGLBSA-N -1 0 335.278 3.236 40 0 EGABRM O=C([O-])[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1nc2ccc(F)cc2s1 ZINC000015746616 304159368 /nfs/dbraw/zinc/15/93/68/304159368.db2.gz JHRFGAILGZXLBJ-HYRRULHTSA-N -1 0 334.372 3.121 40 0 EGABRM Cc1ccc(S(=O)(=O)Nc2ccc(Cl)c(C(=O)[O-])c2)c(C)c1 ZINC000047318054 204337019 /nfs/dbraw/zinc/33/70/19/204337019.db2.gz SNARQOMCSVWFJP-UHFFFAOYSA-N -1 0 339.800 3.456 40 0 EGABRM CCOC(=O)c1oc2cc([O-])cc(C)c2c(=O)c1-c1csc(C)n1 ZINC000005905676 205785423 /nfs/dbraw/zinc/78/54/23/205785423.db2.gz AQMSHZKHASSMST-UHFFFAOYSA-N -1 0 345.376 3.416 40 0 biogenic EGABRM COc1ccc(NC(=O)COc2cccc(C(=O)[O-])c2)cc1Cl ZINC000013079971 207281114 /nfs/dbraw/zinc/28/11/14/207281114.db2.gz VADDOJKBFZCELN-UHFFFAOYSA-N -1 0 335.743 3.064 40 0 EGABRM O=C([O-])[C@@H]1CC[C@H](C(=O)Nc2cccc(Oc3ccccn3)c2)C1 ZINC000263166799 153925140 /nfs/dbraw/zinc/92/51/40/153925140.db2.gz FLHCSGHOBBWQPY-QWHCGFSZSA-N -1 0 326.352 3.313 40 0 EGABRM CCc1ccc(OCc2nnc(S[C@@H](C)C(=O)[O-])n2CC)cc1 ZINC000000419161 288541979 /nfs/dbraw/zinc/54/19/79/288541979.db2.gz IOEOTONDZDVFGL-NSHDSACASA-N -1 0 335.429 3.005 40 0 EGABRM Cc1ccc(-n2[n-]c(C(=O)N3C[C@@H](C)CCC[C@H]3C)cc2=O)cc1 ZINC000073972224 301473480 /nfs/dbraw/zinc/47/34/80/301473480.db2.gz CEXYUNWTWASYBD-LSDHHAIUSA-N -1 0 327.428 3.125 40 0 EGABRM COc1ccc([C@H]2CCCCCN2Cc2nc(C(=O)[O-])co2)cc1 ZINC000565309418 316307318 /nfs/dbraw/zinc/30/73/18/316307318.db2.gz GAIBAHJDWPRPIZ-MRXNPFEDSA-N -1 0 330.384 3.499 40 0 EGABRM CCc1ccc(OCc2nnc(S[C@H](C)C(=O)[O-])n2CC)cc1 ZINC000000419162 452585592 /nfs/dbraw/zinc/58/55/92/452585592.db2.gz IOEOTONDZDVFGL-LLVKDONJSA-N -1 0 335.429 3.005 40 0 EGABRM COc1ccc([C@@H](C)c2cc3c(cc2OCC(=O)[O-])OCO3)cc1 ZINC000001582278 452669909 /nfs/dbraw/zinc/66/99/09/452669909.db2.gz UAELQWGQMOEWHF-LLVKDONJSA-N -1 0 330.336 3.039 40 0 EGABRM O=C([O-])CCc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1 ZINC000005132844 452838808 /nfs/dbraw/zinc/83/88/08/452838808.db2.gz PCUUWZNYESOTAW-UHFFFAOYSA-N -1 0 339.800 3.158 40 0 EGABRM CC(C)(C)OC(=O)N1C[C@H](C(=O)[O-])[C@H](c2ccccc2Cl)C1 ZINC000005976556 452913368 /nfs/dbraw/zinc/91/33/68/452913368.db2.gz PGJXFBYJBMDMRZ-RYUDHWBXSA-N -1 0 325.792 3.375 40 0 EGABRM CCc1ccc(N2C(=O)/C(=C/c3ccccc3)C(=O)[N-]C2=S)cc1 ZINC000006709087 452975314 /nfs/dbraw/zinc/97/53/14/452975314.db2.gz AHNUYSGLROXHNI-FOWTUZBSSA-N -1 0 336.416 3.080 40 0 EGABRM O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)NCCc1ccc(Cl)cc1Cl ZINC000006880641 453002426 /nfs/dbraw/zinc/00/24/26/453002426.db2.gz OTOULBIQFKBZCA-CHWSQXEVSA-N -1 0 342.222 3.319 40 0 EGABRM CCOc1ccc(C=C(Sc2nc(C)n[nH]2)C(=O)[O-])cc1OCC ZINC000006964143 453011780 /nfs/dbraw/zinc/01/17/80/453011780.db2.gz JUENZKWKDCYMBL-ZROIWOOFSA-N -1 0 349.412 3.128 40 0 EGABRM CCCc1nc(SC(=Cc2ccc(OCC)cc2)C(=O)[O-])n[nH]1 ZINC000007342245 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/nfs/dbraw/zinc/09/81/58/242098158.db2.gz SRLGVSDLCROLPF-JXMROGBWSA-N -1 0 340.404 3.220 40 0 EGABRM CC/C=C\C[C@H](O)[C@H](O)CC[C@@H](O)CCCCCCCC(=O)[O-] ZINC000229760253 242195784 /nfs/dbraw/zinc/19/57/84/242195784.db2.gz DNWUYCUUEGGVPR-SDGRREKBSA-N -1 0 330.465 3.021 40 0 biogenic,in-vitro EGABRM Cc1cc(NC(=O)COc2ccccc2Cl)cc(C(=O)[O-])c1O ZINC000020144569 212105946 /nfs/dbraw/zinc/10/59/46/212105946.db2.gz CKYIFUKATPYQGU-UHFFFAOYSA-N -1 0 335.743 3.070 40 0 EGABRM CC(C)C[C@@H](C)n1nccc1[N-]S(=O)(=O)c1ccc2c(c1)COC2 ZINC000078556693 217077768 /nfs/dbraw/zinc/07/77/68/217077768.db2.gz PZQMVJFZLRWCGX-CYBMUJFWSA-N -1 0 349.456 3.321 40 0 EGABRM COc1ccc(C)cc1NC(=O)COc1cc(Cl)ccc1C(=O)[O-] ZINC000013085193 211519361 /nfs/dbraw/zinc/51/93/61/211519361.db2.gz LNSARLJXQQJHDZ-UHFFFAOYSA-N -1 0 349.770 3.373 40 0 EGABRM Cc1ccc(CN2CCc3c(cnc(-c4ccncc4)c3C(=O)[O-])C2)o1 ZINC000096067332 218564302 /nfs/dbraw/zinc/56/43/02/218564302.db2.gz JULKKRQMDHJSST-UHFFFAOYSA-N -1 0 349.390 3.302 40 0 EGABRM O=C([O-])CCn1c2ccccc2nc1SCCOc1ccccc1 ZINC000006112111 210591453 /nfs/dbraw/zinc/59/14/53/210591453.db2.gz PHAJRNLHWLJQLC-UHFFFAOYSA-O -1 0 343.428 3.101 40 0 EGABRM C[C@]12CC(=O)[C@H]3[C@@H](CC[C@@H]4C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)[O-] ZINC000118928090 221205222 /nfs/dbraw/zinc/20/52/22/221205222.db2.gz QAANIDZFOKGZHZ-FKHFUZIQSA-N -1 0 334.456 3.270 40 0 EGABRM C[C@@]12[C@@H](C(=O)[O-])CC[C@H]1[C@@H]1CC[C@H]3C[C@@H](O)CC[C@]3(C)[C@H]1C[C@@H]2O ZINC000118924421 257857036 /nfs/dbraw/zinc/85/70/36/257857036.db2.gz JQJFMOYALOFIJZ-VGDAZZERSA-N -1 0 336.472 3.062 40 0 EGABRM O=C([O-])c1nn(-c2cccc(C(F)(F)F)c2)nc1C(F)(F)F ZINC000089261928 304284810 /nfs/dbraw/zinc/28/48/10/304284810.db2.gz LALSFWBGBNOENF-UHFFFAOYSA-N -1 0 325.168 3.003 40 0 EGABRM Cc1ccc(C)c(CN(C)C(=O)c2cccc(OCC(=O)[O-])c2)c1 ZINC000263577740 142613792 /nfs/dbraw/zinc/61/37/92/142613792.db2.gz RUNMSWCEKXNUID-UHFFFAOYSA-N -1 0 327.380 3.039 40 0 EGABRM Cc1ccc2oc(-c3cc(C(=O)[O-])cc4c3OCOC4)cc(=O)c2c1 ZINC000000518930 301932531 /nfs/dbraw/zinc/93/25/31/301932531.db2.gz MGYUOXBRHFTUHR-UHFFFAOYSA-N -1 0 338.315 3.333 40 0 biogenic EGABRM Cc1nc2c(s1)[C@H](N(C)C(=O)c1ccc(C(=O)[O-])c(C)n1)CCC2 ZINC000263367322 302657425 /nfs/dbraw/zinc/65/74/25/302657425.db2.gz WNOZPURJJMHRAY-CQSZACIVSA-N -1 0 345.424 3.003 40 0 EGABRM Cc1[n-]n2c(nc(-c3n[nH]c4c3CCC4)cc2=O)c1-c1ccccc1 ZINC000100776436 302807534 /nfs/dbraw/zinc/80/75/34/302807534.db2.gz BYLLXEXPTVIVAG-UHFFFAOYSA-N -1 0 331.379 3.289 40 0 EGABRM CC(=O)c1ccc([N-]S(=O)(=O)c2cc(C)c(Cl)s2)nc1 ZINC000195578563 323888284 /nfs/dbraw/zinc/88/82/84/323888284.db2.gz XOTPYBUMWDIPJK-UHFFFAOYSA-N -1 0 330.818 3.108 40 0 EGABRM O=S(=O)(C=C([O-])c1ccccc1)c1ccc(Br)cc1 ZINC000000241703 452545740 /nfs/dbraw/zinc/54/57/40/452545740.db2.gz PHPOLUOITVXUKO-UHFFFAOYSA-N -1 0 339.210 3.106 40 0 EGABRM COc1cc(OC)cc(C(=O)Nc2ccc(C(=O)[O-])c(Cl)c2)c1 ZINC000006641198 452962381 /nfs/dbraw/zinc/96/23/81/452962381.db2.gz AYBZEQLTGPXTFI-UHFFFAOYSA-N -1 0 335.743 3.308 40 0 EGABRM 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/nfs/dbraw/zinc/10/58/86/453105886.db2.gz VUBJINDYIDBEEX-UHFFFAOYSA-N -1 0 333.409 3.419 40 0 EGABRM CCCCCc1c(C)[nH]c2[n-]n(-c3ccccc3F)c(=O)c2c1=O ZINC000008021210 453150201 /nfs/dbraw/zinc/15/02/01/453150201.db2.gz FYHUNIGZJNWAEY-UHFFFAOYSA-N -1 0 329.375 3.187 40 0 EGABRM CN(c1ccc2ccccc2c1)S(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000013059577 453442741 /nfs/dbraw/zinc/44/27/41/453442741.db2.gz HORNPYGEGWZODQ-UHFFFAOYSA-N -1 0 341.388 3.363 40 0 EGABRM COc1ccccc1NC(=O)COc1cc(Cl)ccc1C(=O)[O-] ZINC000013085305 453445492 /nfs/dbraw/zinc/44/54/92/453445492.db2.gz RWQAWIVMSKDSMR-UHFFFAOYSA-N -1 0 335.743 3.064 40 0 EGABRM O=C(Oc1ccccc1)c1cc(S(=O)(=O)[O-])c2ccccc2c1O ZINC000016490612 453609494 /nfs/dbraw/zinc/60/94/94/453609494.db2.gz JFJOFSBJKCTDLH-UHFFFAOYSA-N -1 0 344.344 3.011 40 0 EGABRM Cc1cc(NC(=O)c2ccc(Br)o2)cc(C(=O)[O-])c1O ZINC000020139776 453661567 /nfs/dbraw/zinc/66/15/67/453661567.db2.gz UANZNSCLHYBOMT-UHFFFAOYSA-N -1 0 340.129 3.007 40 0 EGABRM CC(C)=C[C@@H]1[C@@H](C(=O)N(C)Cc2nc(=O)c3sccc3[n-]2)C1(C)C ZINC000025471368 453774821 /nfs/dbraw/zinc/77/48/21/453774821.db2.gz XTSTVDQMEPSUSJ-RISCZKNCSA-N -1 0 345.468 3.181 40 0 EGABRM CCCn1c2ccccc2nc1NC(=O)[C@H]1CC=CC[C@@H]1C(=O)[O-] ZINC000032508875 453876843 /nfs/dbraw/zinc/87/68/43/453876843.db2.gz FNXKIFJNGWYPDX-STQMWFEESA-N -1 0 327.384 3.052 40 0 EGABRM Cc1ccc(S(=O)(=O)c2oc(-c3ccccc3)nc2C(=O)[O-])cc1 ZINC000041154471 453957904 /nfs/dbraw/zinc/95/79/04/453957904.db2.gz QHOIDWQKJLPRNA-UHFFFAOYSA-N -1 0 343.360 3.181 40 0 EGABRM Cc1ccc(-c2nc3cc(N4C[C@@H](C(=O)[O-])CC4=O)ccc3o2)cc1 ZINC000057327242 454120072 /nfs/dbraw/zinc/12/00/72/454120072.db2.gz DYHOSRFTKWZWFV-ZDUSSCGKSA-N -1 0 336.347 3.241 40 0 EGABRM O=C([O-])c1nn(-c2cc(Cl)ccc2Cl)nc1Br ZINC000089263388 454131427 /nfs/dbraw/zinc/13/14/27/454131427.db2.gz HUWHMEUHXUZZIY-UHFFFAOYSA-N -1 0 336.960 3.035 40 0 EGABRM O=C([O-])[C@H]1CC(=O)N(c2ccc3nc(-c4ccccc4F)oc3c2)C1 ZINC000070461336 454169373 /nfs/dbraw/zinc/16/93/73/454169373.db2.gz VLNNYVPREIRTLH-JTQLQIEISA-N -1 0 340.310 3.071 40 0 EGABRM CC[C@H](C)C(=O)N[C@H](CC(=O)[O-])c1ccc(Br)cc1 ZINC000096402432 454321701 /nfs/dbraw/zinc/32/17/01/454321701.db2.gz AEOXXGKDVQJMGP-JOYOIKCWSA-N -1 0 328.206 3.127 40 0 EGABRM CCCCC/C=C\[C@@H](O)[C@@H](O)[C@H](O)CCCCCCCC(=O)[O-] ZINC000064219898 454468491 /nfs/dbraw/zinc/46/84/91/454468491.db2.gz JHGVFGJXFVIYSM-FAZVLYSYSA-N -1 0 330.465 3.021 40 0 biogenic,in-vitro EGABRM O=C([O-])CN(Cc1ccccc1)C(=O)c1coc(-c2ccccc2)n1 ZINC000138415034 454793008 /nfs/dbraw/zinc/79/30/08/454793008.db2.gz XTUGIVWAIWUKMD-UHFFFAOYSA-N -1 0 336.347 3.069 40 0 EGABRM Cc1nc([N-]S(=O)(=O)c2cccc3ncccc32)cc(C2CC2)n1 ZINC000187758116 455948758 /nfs/dbraw/zinc/94/87/58/455948758.db2.gz MSMMRNUZFLSWGX-UHFFFAOYSA-N -1 0 340.408 3.011 40 0 EGABRM Cc1ccc(N[C@@H](c2ccncc2)c2c([O-])[nH]c(=S)[nH]c2=O)cc1 ZINC000223813916 456061282 /nfs/dbraw/zinc/06/12/82/456061282.db2.gz CTCDMYCHXRIMBD-AWEZNQCLSA-N -1 0 340.408 3.043 40 0 EGABRM CC(=O)Nc1ccc(Cl)cc1NC(=O)[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000262934372 456069354 /nfs/dbraw/zinc/06/93/54/456069354.db2.gz MMTBXDUSAUKVHG-XYPYZODXSA-N -1 0 338.791 3.128 40 0 EGABRM C[C@H](C(=O)[O-])c1ccc(NC(=O)c2csc([C@@H]3CCCO3)n2)cc1 ZINC000263212509 456110350 /nfs/dbraw/zinc/11/03/50/456110350.db2.gz LROWWHCJFFZJAT-HZMBPMFUSA-N -1 0 346.408 3.435 40 0 EGABRM O=C([O-])[C@H]1CCN(C(=O)[C@H]2CCc3ccccc3C2)c2ccccc21 ZINC000327633503 456707675 /nfs/dbraw/zinc/70/76/75/456707675.db2.gz QICDZGVANPKTLC-WMZOPIPTSA-N -1 0 335.403 3.397 40 0 EGABRM O=C([O-])[C@H]1CCN(C(=O)[C@@H]2CCc3ccccc3C2)c2ccccc21 ZINC000327633500 456708285 /nfs/dbraw/zinc/70/82/85/456708285.db2.gz QICDZGVANPKTLC-AEFFLSMTSA-N -1 0 335.403 3.397 40 0 EGABRM CCOc1ccc(S(=O)(=O)[N-]c2nc3c(s2)CCCC3)cc1 ZINC000005598716 471512611 /nfs/dbraw/zinc/51/26/11/471512611.db2.gz HQDYURFNVXYLLD-UHFFFAOYSA-N -1 0 338.454 3.221 40 0 EGABRM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccccc2C)SC1=S ZINC000007262883 1291067690 /nfs/dbraw/zinc/06/76/90/1291067690.db2.gz MZEINPMWVLULSZ-OQZOHAQUSA-N -1 0 335.450 3.450 40 0 EGABRM Cc1cc(Br)ccc1[C@H]1CCCN1C(=O)[C@H](C)C(=O)[O-] ZINC000902198615 1317541846 /nfs/dbraw/zinc/54/18/46/1317541846.db2.gz FTOFFGVDVYDBEG-GXFFZTMASA-N -1 0 340.217 3.142 40 0 EGABRM Cc1noc(C)c1CCc1cc(=O)n2[n-]cc(-c3ccccc3)c2n1 ZINC000100776267 219106793 /nfs/dbraw/zinc/10/67/93/219106793.db2.gz QDJQQSHWBWGJJL-UHFFFAOYSA-N -1 0 334.379 3.492 40 0 EGABRM O=C([O-])c1ccc(Cl)cc1NC=Cc1nnnn1-c1ccccc1 ZINC000101000924 219113605 /nfs/dbraw/zinc/11/36/05/219113605.db2.gz ISZLZSFDAIBSSH-HJWRWDBZSA-N -1 0 341.758 3.097 40 0 EGABRM CCOC(=O)c1ccc(/C=C/c2ccc(S(=O)(=O)[O-])cc2)cc1 ZINC000001561848 209758832 /nfs/dbraw/zinc/75/88/32/209758832.db2.gz NRRCVYNRSGAPOK-ONEGZZNKSA-N -1 0 332.377 3.280 40 0 EGABRM COc1cccc([C@@H](CC(=O)[O-])NC(=O)OCc2ccccc2)c1 ZINC000038580561 213215661 /nfs/dbraw/zinc/21/56/61/213215661.db2.gz KZEWPENMHWTZFS-MRXNPFEDSA-N -1 0 329.352 3.137 40 0 EGABRM O=C([O-])CCC(=O)N1N=C(c2ccsc2)C[C@H]1c1ccccc1 ZINC000058161664 304044952 /nfs/dbraw/zinc/04/49/52/304044952.db2.gz UFXNEEQDHSUXBZ-HNNXBMFYSA-N -1 0 328.393 3.291 40 0 EGABRM COc1ccccc1[N-]S(=O)(=O)c1cccc(COC(C)C)c1 ZINC000072265389 216086624 /nfs/dbraw/zinc/08/66/24/216086624.db2.gz RREZQZLGYDODRI-UHFFFAOYSA-N -1 0 335.425 3.421 40 0 EGABRM O=C([O-])[C@@H]1CC(=O)N(c2ccc3oc(-c4cccc(F)c4)nc3c2)C1 ZINC000057327283 304097931 /nfs/dbraw/zinc/09/79/31/304097931.db2.gz WGEAEIMYLSGPCV-LLVKDONJSA-N -1 0 340.310 3.071 40 0 EGABRM O=C([O-])C[C@@H](CC(=O)Nc1ccc2c(c1)OCO2)c1ccccc1F ZINC000223078707 241599972 /nfs/dbraw/zinc/59/99/72/241599972.db2.gz HICIPCKQLBLQCA-LLVKDONJSA-N -1 0 345.326 3.142 40 0 EGABRM Cc1ccc(C)c(OCC(=O)Nc2cccc(/C=C/C(=O)[O-])c2)c1 ZINC000226322710 242098241 /nfs/dbraw/zinc/09/82/41/242098241.db2.gz NKGNKZLGRDDPHN-CMDGGOBGSA-N -1 0 325.364 3.419 40 0 EGABRM CC(=O)N1CCCC[C@H]1c1nc(C)cc(-c2ccc(C(=O)[O-])cc2)n1 ZINC000257237016 244231108 /nfs/dbraw/zinc/23/11/08/244231108.db2.gz HEVCTFNSBMEIAF-KRWDZBQOSA-N -1 0 339.395 3.224 40 0 EGABRM CC(C)(C)c1ccc(OCC(=O)Nc2ccc(O)c(C(=O)[O-])c2)cc1 ZINC000020143971 212105516 /nfs/dbraw/zinc/10/55/16/212105516.db2.gz QLOCXAUJWIJQNM-UHFFFAOYSA-N -1 0 343.379 3.405 40 0 EGABRM O=C([O-])[C@H](c1cccc(Cl)c1)N1CCN(c2ccc(F)cc2)CC1 ZINC000091690359 218048447 /nfs/dbraw/zinc/04/84/47/218048447.db2.gz YDIONSOKENMIHF-KRWDZBQOSA-N -1 0 348.805 3.427 40 0 EGABRM Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1ccccc1C(N)=O ZINC000006471523 210637715 /nfs/dbraw/zinc/63/77/15/210637715.db2.gz MNAAHHNJXXZUAU-UHFFFAOYSA-N -1 0 346.452 3.192 40 0 EGABRM O=C([O-])c1ccc(Cl)c(NC(=S)NC(=O)C2CCCCC2)c1 ZINC000226354219 257899574 /nfs/dbraw/zinc/89/95/74/257899574.db2.gz NPCIAEQZGGBSCT-UHFFFAOYSA-N -1 0 340.832 3.432 40 0 EGABRM COc1ccc([C@@H]2[C@H](C(=O)[O-])c3ccccc3C(=O)N2C(C)C)cc1 ZINC000045922950 295232394 /nfs/dbraw/zinc/23/23/94/295232394.db2.gz XPMJQZODCBXFMA-QZTJIDSGSA-N -1 0 339.391 3.469 40 0 EGABRM Cc1ccccc1-c1nnc(SCC(=O)[O-])n1-c1ccccc1 ZINC000000422804 452585510 /nfs/dbraw/zinc/58/55/10/452585510.db2.gz RAAUSGISWHJJCB-UHFFFAOYSA-N -1 0 325.393 3.419 40 0 EGABRM COc1ccc(C[C@@H](C(=O)[O-])c2ccc(OC)c(OC)c2)cc1OC ZINC000000517218 452612416 /nfs/dbraw/zinc/61/24/16/452612416.db2.gz YSMYZCRBWWHNQW-CQSZACIVSA-N -1 0 346.379 3.132 40 0 biogenic EGABRM Cc1cc(-c2c([O-])c3ccccc3n(C)c2=O)nn1-c1ccccc1 ZINC000005578162 452887268 /nfs/dbraw/zinc/88/72/68/452887268.db2.gz PTWPSMSUJYKWPE-UHFFFAOYSA-N -1 0 331.375 3.405 40 0 EGABRM Cc1cc([O-])c(C2=NCCS[C@@H](c3ccc(O)cc3)C2)c(=O)o1 ZINC000005730260 452899755 /nfs/dbraw/zinc/89/97/55/452899755.db2.gz PYGHOYAZBSMJPD-OAHLLOKOSA-N -1 0 331.393 3.027 40 0 EGABRM CCOC(=O)c1oc2cc(C)cc(=O)c-2c([O-])c1-c1cscn1 ZINC000005905673 452909245 /nfs/dbraw/zinc/90/92/45/452909245.db2.gz AVKSBMOKZPDESU-UHFFFAOYSA-N -1 0 331.349 3.107 40 0 biogenic EGABRM CCSc1nnc([N-]S(=O)(=O)c2ccc(Cl)cc2)s1 ZINC000005924049 452910684 /nfs/dbraw/zinc/91/06/84/452910684.db2.gz FCKBYYGJKAULPU-UHFFFAOYSA-N -1 0 335.863 3.104 40 0 EGABRM O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)NCCc1ccc(Cl)cc1Cl ZINC000006880643 453001576 /nfs/dbraw/zinc/00/15/76/453001576.db2.gz OTOULBIQFKBZCA-QWHCGFSZSA-N -1 0 342.222 3.319 40 0 EGABRM CC(C)c1ccc(NS(=O)(=O)c2ccc(F)c(C(=O)[O-])c2)cc1 ZINC000007055506 453025971 /nfs/dbraw/zinc/02/59/71/453025971.db2.gz NZCAYAAWGIDZLY-UHFFFAOYSA-N -1 0 337.372 3.448 40 0 EGABRM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)Nc1ccc(F)cc1Cl ZINC000007708547 453106421 /nfs/dbraw/zinc/10/64/21/453106421.db2.gz MUNLPPSWSWZAOM-UHFFFAOYSA-N -1 0 343.763 3.287 40 0 EGABRM CC(C)C[C@@](C)(CC(=O)[O-])C(=O)N1CCO[C@H](c2ccsc2)C1 ZINC000634899989 460590708 /nfs/dbraw/zinc/59/07/08/460590708.db2.gz AMOWWUJZNVVTES-YOEHRIQHSA-N -1 0 339.457 3.175 40 0 EGABRM COc1cccc(NC(=O)COc2ccc(Cl)cc2C(=O)[O-])c1 ZINC000013083431 453442459 /nfs/dbraw/zinc/44/24/59/453442459.db2.gz OKQXJIMDEVSFLW-UHFFFAOYSA-N -1 0 335.743 3.064 40 0 EGABRM Cc1cc(C)cc(NS(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)c1 ZINC000013340857 453459537 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CCc1ccc(C(=O)NC(=S)Nc2cccc(C(=O)[O-])c2C)cc1 ZINC000020192146 212109798 /nfs/dbraw/zinc/10/97/98/212109798.db2.gz NVZFETDNBWBSTN-UHFFFAOYSA-N -1 0 342.420 3.382 40 0 EGABRM CCc1ccc(C(=O)NC(=S)Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000020192140 212109168 /nfs/dbraw/zinc/10/91/68/212109168.db2.gz HPNVIUFJNVLDBY-UHFFFAOYSA-N -1 0 328.393 3.074 40 0 EGABRM Cc1c(C(=O)N(Cc2ccccc2)[C@H](C)C(=O)[O-])cnn1C(C)(C)C ZINC000262847110 245209928 /nfs/dbraw/zinc/20/99/28/245209928.db2.gz CSJONFSGZSUOLG-CQSZACIVSA-N -1 0 343.427 3.062 40 0 EGABRM Cc1cccc(C)c1OCC(=O)Nc1cccc(/C=C/C(=O)[O-])c1 ZINC000226322717 205128926 /nfs/dbraw/zinc/12/89/26/205128926.db2.gz WXZDDMFHSWAZOG-MDZDMXLPSA-N -1 0 325.364 3.419 40 0 EGABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000035898160 304211197 /nfs/dbraw/zinc/21/11/97/304211197.db2.gz HGMZHRFNURAWFN-DTVLGXAZSA-N -1 0 325.286 3.167 40 0 EGABRM COc1ccc(NC(=O)[C@H]2[C@@H]3CC[C@@H](C3=C(C)C)[C@@H]2C(=O)[O-])cc1 ZINC000006492952 210639879 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O=C([O-])[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)c1cnc2ccsc2c1 ZINC000547822742 314943369 /nfs/dbraw/zinc/94/33/69/314943369.db2.gz MOKZUVBTXDEWHQ-HONMWMINSA-N -1 0 330.409 3.154 40 0 EGABRM Cc1ccc2c(=O)cc(-c3cc(C(=O)[O-])cc4c3OCOC4)oc2c1 ZINC000000178252 452529836 /nfs/dbraw/zinc/52/98/36/452529836.db2.gz XFYAPNAMMCBSLQ-UHFFFAOYSA-N -1 0 338.315 3.333 40 0 biogenic EGABRM CC(C)Oc1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)[O-])cc1 ZINC000000343834 452568329 /nfs/dbraw/zinc/56/83/29/452568329.db2.gz QAFWGGFZRDQCIV-SFQUDFHCSA-N -1 0 325.364 3.329 40 0 biogenic EGABRM O=C([O-])[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1C(=O)NCC1CC1 ZINC000001588818 452669663 /nfs/dbraw/zinc/66/96/63/452669663.db2.gz OYBPSCQGMJVGKI-NTFDOXNWSA-N -1 0 347.414 3.121 40 0 in-vitro EGABRM COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccccc2Cl)c1 ZINC000005120842 452837637 /nfs/dbraw/zinc/83/76/37/452837637.db2.gz SEXIWYAGNJBMRA-UHFFFAOYSA-N -1 0 339.800 3.236 40 0 EGABRM COc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)c(OC)c1 ZINC000006328192 452935764 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O=C([O-])c1nc(-c2ccc(Br)cc2)n(-c2ccccc2)n1 ZINC000008730828 453228869 /nfs/dbraw/zinc/22/88/69/453228869.db2.gz AGVUCKIJWJLIQR-UHFFFAOYSA-N -1 0 344.168 3.395 40 0 EGABRM CC(C)(O)c1ccc2c(c1)[C@@H](O)C[C@H]1[C@](C)(C(=O)[O-])CCC[C@@]21C ZINC000013302734 453457672 /nfs/dbraw/zinc/45/76/72/453457672.db2.gz ALGYTGOYQATWBA-ACZWYYKOSA-N -1 0 332.440 3.500 40 0 biogenic,in-vitro EGABRM CCCc1nnc(SCCCOc2cccc(C(=O)[O-])c2)n1C ZINC000015422822 453573018 /nfs/dbraw/zinc/57/30/18/453573018.db2.gz NNZXVCGYFHMXAP-UHFFFAOYSA-N -1 0 335.429 3.027 40 0 EGABRM O=C([O-])c1ccc(NS(=O)(=O)C2=Cc3ccccc3CC2)cc1 ZINC000024067443 453725043 /nfs/dbraw/zinc/72/50/43/453725043.db2.gz KNBKXSDKYBTXGP-UHFFFAOYSA-N -1 0 329.377 3.114 40 0 EGABRM CCn1nc(C)c(S(=O)(=O)[N-]c2ccc(F)c(Cl)c2)c1C ZINC000028577561 453823855 /nfs/dbraw/zinc/82/38/55/453823855.db2.gz SBSLPKXPFPFMEX-UHFFFAOYSA-N -1 0 331.800 3.113 40 0 EGABRM C[C@@H]1CCCN(c2ccc(C(=O)[O-])cc2I)C1 ZINC000039951820 453945854 /nfs/dbraw/zinc/94/58/54/453945854.db2.gz 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ZINC000195541360 455982880 /nfs/dbraw/zinc/98/28/80/455982880.db2.gz YUAQKKNEDQDZBR-BPNCWPANSA-N -1 0 346.408 3.261 40 0 EGABRM Cc1nc(-c2cc(C(=O)N(C[C@@H](C)C(=O)[O-])C3CC3)co2)cs1 ZINC000195552039 455983513 /nfs/dbraw/zinc/98/35/13/455983513.db2.gz NHGGRLGAQFMPNF-SECBINFHSA-N -1 0 334.397 3.037 40 0 EGABRM O=C([N-][C@@H](c1cccnc1)c1ccc(F)c(F)c1)C(F)(F)Cl ZINC000195570582 455986910 /nfs/dbraw/zinc/98/69/10/455986910.db2.gz FDKXJTYALCKILP-GFCCVEGCSA-N -1 0 332.684 3.397 40 0 EGABRM O=C([O-])C[C@@H](NC(=S)Nc1ccncc1)c1cccc(Cl)c1 ZINC000225218218 456075765 /nfs/dbraw/zinc/07/57/65/456075765.db2.gz ANTZNPJJRITCCM-CYBMUJFWSA-N -1 0 335.816 3.237 40 0 EGABRM CCCCOc1c(I)cc(F)cc1C(=O)[O-] ZINC000225278168 456076484 /nfs/dbraw/zinc/07/64/84/456076484.db2.gz IYZOURZCRNZNTR-UHFFFAOYSA-N -1 0 338.116 3.307 40 0 EGABRM CC(C)COc1c(I)cc(F)cc1C(=O)[O-] ZINC000225278223 456077141 /nfs/dbraw/zinc/07/71/41/456077141.db2.gz QXOALTGMGPXVDU-UHFFFAOYSA-N -1 0 338.116 3.163 40 0 EGABRM Cc1cc(S(=O)(=O)[N-]c2nnc(SC(C)C)s2)ccc1F ZINC000225610951 456098134 /nfs/dbraw/zinc/09/81/34/456098134.db2.gz JYVIHVOWOMXXQQ-UHFFFAOYSA-N -1 0 347.462 3.287 40 0 EGABRM Cc1cc2c(cc1C)[C@@H](C(=O)Nc1cccc(CC(=O)[O-])c1)CO2 ZINC000263529765 456160133 /nfs/dbraw/zinc/16/01/33/456160133.db2.gz LVTSKRWJOXJKID-INIZCTEOSA-N -1 0 325.364 3.045 40 0 EGABRM Cc1cc(F)c(S(=O)(=O)[N-]c2ccccc2)cc1NC(=O)C1CC1 ZINC000390835436 457448046 /nfs/dbraw/zinc/44/80/46/457448046.db2.gz NSYXQYZISNPEJP-UHFFFAOYSA-N -1 0 348.399 3.283 40 0 EGABRM COc1ccc(F)cc1S(=O)(=O)[N-]c1cc(-c2ccccc2)[nH]n1 ZINC000408713381 457586797 /nfs/dbraw/zinc/58/67/97/457586797.db2.gz VTZCFCYSSQCEIJ-UHFFFAOYSA-N -1 0 347.371 3.025 40 0 EGABRM C[C@H]1CCN(C(=O)c2ccc(OCC(=O)[O-])cc2)c2c(O)cccc21 ZINC000663049831 461437648 /nfs/dbraw/zinc/43/76/48/461437648.db2.gz RDLVSGOVJOSIHV-LBPRGKRZSA-N -1 0 341.363 3.010 40 0 EGABRM Cc1sc(Br)cc1S(=O)(=O)[N-]c1ccccn1 ZINC000094870515 463063514 /nfs/dbraw/zinc/06/35/14/463063514.db2.gz QYOPDORKEZSJKM-UHFFFAOYSA-N -1 0 333.232 3.015 40 0 EGABRM CC[C@](NC(=O)c1c(C)noc1C)(C(=O)[O-])c1ccc(Cl)cc1 ZINC000262014555 535874459 /nfs/dbraw/zinc/87/44/59/535874459.db2.gz FRRMRESUPKFVCA-MRXNPFEDSA-N -1 0 336.775 3.065 40 0 EGABRM COc1ccc(O[C@@H](Cc2cc(Cl)ccc2OC)C(=O)[O-])cc1 ZINC000225120978 536858300 /nfs/dbraw/zinc/85/83/00/536858300.db2.gz ASLOEKCEEADYFL-INIZCTEOSA-N -1 0 336.771 3.432 40 0 EGABRM COc1ccc([C@H](CC(=O)[O-])CC(=O)Nc2cccc(F)c2)cc1 ZINC000226750586 536910936 /nfs/dbraw/zinc/91/09/36/536910936.db2.gz SRQOWSKPEMVYRH-ZDUSSCGKSA-N -1 0 331.343 3.421 40 0 EGABRM O=C([O-])c1ccccc1Oc1ccc(I)cn1 ZINC000685937508 550456370 /nfs/dbraw/zinc/45/63/70/550456370.db2.gz HNGMFJHBNGWIMR-UHFFFAOYSA-N -1 0 341.104 3.177 40 0 EGABRM CC(C)[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000006884188 1291053354 /nfs/dbraw/zinc/05/33/54/1291053354.db2.gz UVENSBNAADANJK-VNKGSWCUSA-N -1 0 339.413 3.136 40 0 EGABRM O=C(Nc1cccc(-c2nn[n-]n2)c1)c1occc1-c1ccccc1 ZINC000044873939 1424864866 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O=C([O-])[C@H]1CCCN(C(=O)[C@@H]2C[C@@H]2c2ccccc2C(F)(F)F)C1 ZINC000096479476 304183180 /nfs/dbraw/zinc/18/31/80/304183180.db2.gz OUUZEAQNFORSBS-CYZMBNFOSA-N -1 0 341.329 3.132 40 0 EGABRM O=C([O-])c1cc2ccccc2cc1OCC(=O)NCc1ccccc1 ZINC000013080365 211519557 /nfs/dbraw/zinc/51/95/57/211519557.db2.gz XYMHYIVLACNBKT-UHFFFAOYSA-N -1 0 335.359 3.233 40 0 EGABRM CC[C@H](C)S(=O)(=O)[N-]C(=O)c1csc(C2CCCCC2)n1 ZINC000408497317 169181188 /nfs/dbraw/zinc/18/11/88/169181188.db2.gz IRPBCDHFDIRPCG-JTQLQIEISA-N -1 0 330.475 3.049 40 0 EGABRM CCCCCC(=O)NC(=S)Nc1ccc(Cl)cc1C(=O)[O-] ZINC000006263972 210610156 /nfs/dbraw/zinc/61/01/56/210610156.db2.gz XXUVXWFMTHXJGO-UHFFFAOYSA-N -1 0 328.821 3.432 40 0 EGABRM C[C@@H](NC(=O)C1CCCCC1)c1onc(-c2cccnc2)c1C(=O)[O-] ZINC000096296986 218740398 /nfs/dbraw/zinc/74/03/98/218740398.db2.gz LRZFTCKQCMMNEW-LLVKDONJSA-N -1 0 343.383 3.192 40 0 biogenic,in-vitro EGABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1 ZINC000004851876 210300636 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40 0 EGABRM Cc1cc2nc(NC(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])sc2cc1C ZINC000004175276 301462621 /nfs/dbraw/zinc/46/26/21/301462621.db2.gz MSPQWVBSMXLROH-PKIAMQTDSA-N -1 0 342.420 3.375 40 0 EGABRM Cc1cc(F)cc([C@]2(F)CCN(C(=O)CC3(C(=O)[O-])CCC3)C2)c1 ZINC000450545254 310129405 /nfs/dbraw/zinc/12/94/05/310129405.db2.gz WDRWDCPSGULARX-SFHVURJKSA-N -1 0 337.366 3.176 40 0 EGABRM O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)SCc1ccccc1 ZINC000002045292 452684941 /nfs/dbraw/zinc/68/49/41/452684941.db2.gz GVUZNRPUQXSQCF-OAHLLOKOSA-N -1 0 331.393 3.031 40 0 EGABRM C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@@H]3[C@@H]1C/C(=C\C(=O)[O-])[C@@H]2O ZINC000005758069 452899458 /nfs/dbraw/zinc/89/94/58/452899458.db2.gz RFDSOURKJCCLLW-XUWKYZNOSA-N -1 0 328.408 3.230 40 0 EGABRM O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)Nc1ccccc1-c1ccccc1 ZINC000006742397 452980104 /nfs/dbraw/zinc/98/01/04/452980104.db2.gz NQTDNWUTAQOLRT-XDNAFOTISA-N -1 0 337.375 3.170 40 0 EGABRM Cc1ccc(C)c(NS(=O)(=O)c2ccc(CCC(=O)[O-])cc2)c1 ZINC000008104677 453161535 /nfs/dbraw/zinc/16/15/35/453161535.db2.gz ODUHOJFMSNNVPV-UHFFFAOYSA-N -1 0 333.409 3.121 40 0 EGABRM COc1ccc(OCCCC(=O)Nc2ccc(C(=O)[O-])cc2)cc1 ZINC000013166955 453451113 /nfs/dbraw/zinc/45/11/13/453451113.db2.gz WKFPHUIJTJUSDU-UHFFFAOYSA-N -1 0 329.352 3.191 40 0 EGABRM O=C([O-])[C@@H](/C=C/Cc1ccccc1)NC(=O)OCc1ccccc1 ZINC000026897705 453807558 /nfs/dbraw/zinc/80/75/58/453807558.db2.gz PRULJIXPEBGMTD-SDSFWRRZSA-N -1 0 325.364 3.165 40 0 EGABRM O=C(Nc1ccc(Cl)c(Cl)c1)c1nc2ccccc2c(=O)[n-]1 ZINC000028210298 453822650 /nfs/dbraw/zinc/82/26/50/453822650.db2.gz RJKVDAICNSUFGP-UHFFFAOYSA-N -1 0 334.162 3.482 40 0 EGABRM Cc1cc(S(=O)(=O)[N-]c2cnc(C(C)(C)C)nc2)c(F)cc1F ZINC000084650066 454003876 /nfs/dbraw/zinc/00/38/76/454003876.db2.gz OHWMMNGZUAGWGZ-UHFFFAOYSA-N -1 0 341.383 3.162 40 0 EGABRM CCCCC[C@@H](NC(=O)c1sccc1Br)C(=O)[O-] ZINC000097231249 454427595 /nfs/dbraw/zinc/42/75/95/454427595.db2.gz PPKZJTBEAASZIB-SECBINFHSA-N -1 0 334.235 3.274 40 0 EGABRM COc1ccc(S(=O)(=O)[N-]c2nc3c(s2)CCCC3)cc1C ZINC000192904796 455715816 /nfs/dbraw/zinc/71/58/16/455715816.db2.gz AEAIHBFENRDGJL-UHFFFAOYSA-N -1 0 338.454 3.140 40 0 EGABRM COc1ccc([C@H](CC(=O)[O-])CC(=O)N2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000252515043 455819231 /nfs/dbraw/zinc/81/92/31/455819231.db2.gz GFHUGWHXNNSZRQ-DZKIICNBSA-N -1 0 333.428 3.148 40 0 EGABRM Cc1cc(CCC(=O)[O-])nc([C@H]2CCCN2Cc2ccc(F)cc2)n1 ZINC000257280989 455881229 /nfs/dbraw/zinc/88/12/29/455881229.db2.gz ONFFZCHHFHPALN-QGZVFWFLSA-N -1 0 343.402 3.278 40 0 EGABRM CC(C)n1ccnc1CN1CCC[C@@H]1c1cccc(CCC(=O)[O-])n1 ZINC000257293708 455885645 /nfs/dbraw/zinc/88/56/45/455885645.db2.gz QQVLLAXABAKEDM-QGZVFWFLSA-N -1 0 342.443 3.213 40 0 EGABRM Cc1ccc(C(=O)[O-])cc1NC(=O)CCc1cnn(-c2ccccc2)c1 ZINC000225441789 456083289 /nfs/dbraw/zinc/08/32/89/456083289.db2.gz FEKCVLRZUGEACX-UHFFFAOYSA-N -1 0 349.390 3.450 40 0 EGABRM O=C([O-])COc1cccc(C(=O)N2CC3(CCC3)c3ccccc32)c1 ZINC000263576010 456174259 /nfs/dbraw/zinc/17/42/59/456174259.db2.gz PVVCZRIYOVEYKR-UHFFFAOYSA-N -1 0 337.375 3.232 40 0 EGABRM COc1ccc(C)cc1S(=O)(=O)[N-]c1cc(-c2ccccc2)[nH]n1 ZINC000408713166 457586717 /nfs/dbraw/zinc/58/67/17/457586717.db2.gz MLWYIHHSUOPJRS-UHFFFAOYSA-N -1 0 343.408 3.195 40 0 EGABRM CCC(=O)O[C@H]([C@@H](C)C(=O)[O-])[C@H](C)c1ccc(C)cc1/C=C/CO ZINC000514288126 458797851 /nfs/dbraw/zinc/79/78/51/458797851.db2.gz POUKKHDRNOGTOE-FXCHILQISA-N -1 0 334.412 3.147 40 0 biogenic,in-vitro EGABRM Cc1cc(CNC(=O)[C@H]2CCC[C@@H](C(F)(F)F)C2)oc1C(=O)[O-] ZINC000630330308 461097306 /nfs/dbraw/zinc/09/73/06/461097306.db2.gz XTHWXWUYUUIBSD-VHSXEESVSA-N -1 0 333.306 3.271 40 0 EGABRM Cn1nc2c(c1/C=C(\CC(=O)[O-])c1nc3ccccc3o1)CCCC2 ZINC000630951070 461432544 /nfs/dbraw/zinc/43/25/44/461432544.db2.gz HONYATYBGQAOSV-ZRDIBKRKSA-N -1 0 337.379 3.455 40 0 EGABRM Cc1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(C)cn3)cc2)co1 ZINC000096409751 473388316 /nfs/dbraw/zinc/38/83/16/473388316.db2.gz SCHYJDPLQQGLFP-UHFFFAOYSA-N -1 0 329.381 3.154 40 0 EGABRM CCN(c1cccc(C)c1)S(=O)(=O)c1ccc(C)c(C(=O)[O-])c1 ZINC000226858809 535417700 /nfs/dbraw/zinc/41/77/00/535417700.db2.gz FPBGBVDNJVETIX-UHFFFAOYSA-N -1 0 333.409 3.217 40 0 EGABRM O=S(=O)([N-]c1ccc(-n2cc(Cl)cn2)cc1)c1cccs1 ZINC000028220242 1291302693 /nfs/dbraw/zinc/30/26/93/1291302693.db2.gz QTIUFFXFPWEEMI-UHFFFAOYSA-N -1 0 339.829 3.388 40 0 EGABRM CO[C@@H](COCc1ccccc1)[C@@H](C)[C@@H](OC)[C@@H](C)CCC(=O)[O-] ZINC000135898046 1293804002 /nfs/dbraw/zinc/80/40/02/1293804002.db2.gz TWUBPNWKSYGFRE-HIRMHNASSA-N -1 0 338.444 3.370 40 0 EGABRM COc1cc(OC)c2c(=O)cc(CCCCCCC(=O)[O-])oc2c1 ZINC000225451049 1296135446 /nfs/dbraw/zinc/13/54/46/1296135446.db2.gz NWPIABXQRPRVCN-UHFFFAOYSA-N -1 0 334.368 3.388 40 0 biogenic,in-vitro EGABRM O=C([O-])CC[C@H]1Cc2ccccc2N(C(=O)CCC(F)(F)F)C1 ZINC000902826604 956817113 /nfs/dbraw/zinc/81/71/13/956817113.db2.gz GEWKGAGFOSBGRO-NSHDSACASA-N -1 0 329.318 3.399 40 0 EGABRM CCCCCCC(=O)C[C@@H](O)[C@@H](O)CCCCCCCC(=O)[O-] ZINC000004410908 210188891 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COc1ccc(-c2cc3nc(-c4ccncc4)cc(=O)n3[n-]2)cc1OC ZINC000019561565 212042087 /nfs/dbraw/zinc/04/20/87/212042087.db2.gz PZBLVMWGZKHOON-UHFFFAOYSA-N -1 0 348.362 3.181 40 0 EGABRM COc1ccc(N(Cc2cccs2)C(=O)[C@H]2C[C@@H]2C(=O)[O-])cc1 ZINC000262678145 245115555 /nfs/dbraw/zinc/11/55/55/245115555.db2.gz ZAGARINILUKDDZ-GJZGRUSLSA-N -1 0 331.393 3.011 40 0 EGABRM CN(C(=O)[C@@H]1C[C@H]1c1ccc(F)cc1)c1ccc(OCC(=O)[O-])cc1 ZINC000263182913 245353954 /nfs/dbraw/zinc/35/39/54/245353954.db2.gz XCYXYAOZOANOCI-DLBZAZTESA-N -1 0 343.354 3.056 40 0 EGABRM CC[C@H](C)n1nccc1[N-]S(=O)(=O)c1c(C)nn(C(C)C)c1C ZINC000079361328 217215783 /nfs/dbraw/zinc/21/57/83/217215783.db2.gz YANRZWMBUFNFNK-NSHDSACASA-N -1 0 339.465 3.049 40 0 EGABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000013323781 304211096 /nfs/dbraw/zinc/21/10/96/304211096.db2.gz HGMZHRFNURAWFN-PSJXJDHFSA-N -1 0 325.286 3.167 40 0 EGABRM O=C([O-])[C@H](c1ccc(F)cc1)N1CCN(c2ccccc2Cl)CC1 ZINC000091690100 218047740 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CC(C)(C)COc1ccc(C(=O)[O-])cc1I ZINC000039951806 278327523 /nfs/dbraw/zinc/32/75/23/278327523.db2.gz HJNAVQGQTUEWCF-UHFFFAOYSA-N -1 0 334.153 3.414 40 0 EGABRM CC(C)C1C(=O)N=C(SCCOc2ccc(Cl)cc2)N=C1[O-] ZINC000013571031 453473027 /nfs/dbraw/zinc/47/30/27/453473027.db2.gz KWTDLMKQHVTCPN-UHFFFAOYSA-N -1 0 340.832 3.423 40 0 EGABRM O=C([O-])c1ccc(C(=O)N2CCC[C@@H]2Cc2ccccc2Cl)o1 ZINC000237977552 455240434 /nfs/dbraw/zinc/24/04/34/455240434.db2.gz FQJRWLIEKXHSMM-GFCCVEGCSA-N -1 0 333.771 3.479 40 0 EGABRM Cc1c(Cl)cccc1NC(=O)CSc1ncccc1C(=O)[O-] ZINC000000216102 452539425 /nfs/dbraw/zinc/53/94/25/452539425.db2.gz FBXQZSOVNVZCNA-UHFFFAOYSA-N -1 0 336.800 3.472 40 0 EGABRM O=C(c1ccccc1[N-]S(=O)(=O)c1ccccc1)N1CCCCC1 ZINC000000582557 452628616 /nfs/dbraw/zinc/62/86/16/452628616.db2.gz YNRNCKVULQBWEA-UHFFFAOYSA-N -1 0 344.436 3.114 40 0 EGABRM Ic1ccc(SN=c2[n-]ncs2)cc1 ZINC000000994966 452641750 /nfs/dbraw/zinc/64/17/50/452641750.db2.gz JVPBPFPZQMVZIG-UHFFFAOYSA-N -1 0 335.195 3.262 40 0 EGABRM CCOP(=O)(OCC)C(C)(C)[N-]C(=O)C(Cl)(Cl)Cl ZINC000003180302 452746873 /nfs/dbraw/zinc/74/68/73/452746873.db2.gz RIBAFABJBXOBMP-UHFFFAOYSA-N -1 0 340.571 3.475 40 0 EGABRM O=C([O-])COc1ccccc1/C=C1/C(=O)Nc2ccc(Cl)cc21 ZINC000003216419 452748469 /nfs/dbraw/zinc/74/84/69/452748469.db2.gz QCKJRRRTKHACAP-NTUHNPAUSA-N -1 0 329.739 3.296 40 0 EGABRM CC(C)/N=C1\S/C(=C/c2cc([N+](=O)[O-])ccc2[O-])C(=O)N1C(C)C ZINC000006324846 452934961 /nfs/dbraw/zinc/93/49/61/452934961.db2.gz BDSOHGSUTPMBNF-MFQPIFHCSA-N -1 0 349.412 3.390 40 0 EGABRM C=CCOc1ccc(/C=C(\Sc2nnc(CC)o2)C(=O)[O-])cc1 ZINC000007342666 453061594 /nfs/dbraw/zinc/06/15/94/453061594.db2.gz HRUXRVSRIYYHCU-RAXLEYEMSA-N -1 0 332.381 3.415 40 0 EGABRM O=C([O-])/C(Sc1nc2ccccc2[nH]1)=C1\C(=O)Nc2ccccc21 ZINC000007342973 453062251 /nfs/dbraw/zinc/06/22/51/453062251.db2.gz FLKZCMCHXKOQHI-BUHFOSPRSA-N -1 0 337.360 3.103 40 0 EGABRM Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)[O-])cc(C)c2C)c1 ZINC000008105575 453161357 /nfs/dbraw/zinc/16/13/57/453161357.db2.gz 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ZINC000008104866 453161402 /nfs/dbraw/zinc/16/14/02/453161402.db2.gz IOUOEKJVIHNACF-UHFFFAOYSA-N -1 0 347.436 3.430 40 0 EGABRM O=C([O-])c1ccc(CNc2ccc(I)cc2)o1 ZINC000008702202 453224909 /nfs/dbraw/zinc/22/49/09/453224909.db2.gz MCXJZHMIHKBZNP-UHFFFAOYSA-N -1 0 343.120 3.195 40 0 EGABRM O=C([O-])c1ccc(CSc2nnc(Cc3ccccc3)[nH]2)cc1 ZINC000020394463 453665326 /nfs/dbraw/zinc/66/53/26/453665326.db2.gz VOUKZLPDVMHDOE-UHFFFAOYSA-N -1 0 325.393 3.386 40 0 EGABRM CCCc1nnc([N-]S(=O)(=O)c2ccc(C(C)C)cc2)s1 ZINC000028248673 453822824 /nfs/dbraw/zinc/82/28/24/453822824.db2.gz MTRCZDDTVKXZKU-UHFFFAOYSA-N -1 0 325.459 3.415 40 0 EGABRM CCCCC[C@H](O)/C=C/[C@H](O)[C@H](O)CCCCCCCC(=O)[O-] ZINC000033820399 453917675 /nfs/dbraw/zinc/91/76/75/453917675.db2.gz NTVFQBIHLSPEGQ-XFMWCYPDSA-N -1 0 330.465 3.021 40 0 in-vitro EGABRM CCC(C)(C)SC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] ZINC000040433952 453950100 /nfs/dbraw/zinc/95/01/00/453950100.db2.gz BBNCZCPGGYAIBO-ZDUSSCGKSA-N -1 0 325.430 3.288 40 0 EGABRM C[C@@](CC(=O)N1CCc2cccc(F)c21)(C(=O)[O-])c1ccccc1 ZINC000634944816 460622428 /nfs/dbraw/zinc/62/24/28/460622428.db2.gz FKSZRDYVLBUHTB-IBGZPJMESA-N -1 0 327.355 3.147 40 0 EGABRM O=C([O-])c1ccc(C(=O)N(Cc2ccco2)Cc2ccco2)s1 ZINC000096402398 454321423 /nfs/dbraw/zinc/32/14/23/454321423.db2.gz ABYWQDBCWRAEIE-UHFFFAOYSA-N -1 0 331.349 3.475 40 0 EGABRM COc1ccc(C)cc1[N-]S(=O)(=O)c1cc(C)c(OC)cc1C ZINC000096659563 454375881 /nfs/dbraw/zinc/37/58/81/454375881.db2.gz WXNRKFTVWSMDHX-UHFFFAOYSA-N -1 0 335.425 3.430 40 0 EGABRM O=C([O-])CNC(=O)/C=C/c1ccc(OCc2ccccc2Cl)cc1 ZINC000062715553 454385721 /nfs/dbraw/zinc/38/57/21/454385721.db2.gz GCOYDECXCDYPEV-JXMROGBWSA-N -1 0 345.782 3.133 40 0 EGABRM Cc1nn(C)c2ncc(/C=C/c3ncc(C(=O)[O-])c(C(C)C)n3)cc12 ZINC000172554925 455161686 /nfs/dbraw/zinc/16/16/86/455161686.db2.gz QCRXRVMNSMDQMN-AATRIKPKSA-N -1 0 337.383 3.059 40 0 EGABRM O=C(c1c([O-])cccc1F)N1CCC[C@H]1C[C@H](O)c1ccc(F)cc1 ZINC000185307510 455536883 /nfs/dbraw/zinc/53/68/83/455536883.db2.gz GBUZKWCKSFCLAK-YOEHRIQHSA-N -1 0 347.361 3.399 40 0 EGABRM CC[C@H]1CCCCN1c1nn(-c2cccc(Cl)c2)nc1C(=O)[O-] ZINC000256046053 455878282 /nfs/dbraw/zinc/87/82/82/455878282.db2.gz CJVSFMWVHKZKJA-LBPRGKRZSA-N -1 0 334.807 3.388 40 0 EGABRM Cc1ccccc1-n1nc(C(=O)[O-])c(N2CC[C@@H](c3ccccc3)C2)n1 ZINC000256048629 455879126 /nfs/dbraw/zinc/87/91/26/455879126.db2.gz UYHZGXQOYIMPKK-MRXNPFEDSA-N -1 0 348.406 3.268 40 0 EGABRM Cc1noc(C)c1N(C)C(=O)c1ccc(Br)c([O-])c1 ZINC000195555690 455984732 /nfs/dbraw/zinc/98/47/32/455984732.db2.gz IOUZXSOFVYGDTH-UHFFFAOYSA-N -1 0 325.162 3.036 40 0 EGABRM CCCO[C@@]1(C(=O)Nc2ccc(OCC(=O)[O-])cc2)CCC[C@@H](C)C1 ZINC000225661726 456101314 /nfs/dbraw/zinc/10/13/14/456101314.db2.gz VEAPAGSAAOXODP-KUHUBIRLSA-N -1 0 349.427 3.464 40 0 EGABRM CC(C)(C)OC(=O)N(CCC(=O)[O-])CCc1c[nH]c2ccccc12 ZINC000582468933 459370102 /nfs/dbraw/zinc/37/01/02/459370102.db2.gz GVDOARRZOSAAHH-UHFFFAOYSA-N -1 0 332.400 3.422 40 0 EGABRM COc1ccc(S(=O)(=O)[N-]c2nc(C(C)(C)C)cs2)cc1 ZINC000028248118 472218188 /nfs/dbraw/zinc/21/81/88/472218188.db2.gz PJEFWMAKYJVSDV-UHFFFAOYSA-N -1 0 326.443 3.250 40 0 EGABRM CC(C)Sc1nnc([N-]S(=O)(=O)Cc2ccccc2F)s1 ZINC000222685618 535121356 /nfs/dbraw/zinc/12/13/56/535121356.db2.gz XDAQZDDLVKUBKA-UHFFFAOYSA-N -1 0 347.462 3.120 40 0 EGABRM O=C([O-])c1cc(C(F)(F)F)n(Cc2cccc(Br)c2)n1 ZINC000685936519 550456376 /nfs/dbraw/zinc/45/63/76/550456376.db2.gz COJTVOIENIFOOM-UHFFFAOYSA-N -1 0 349.106 3.411 40 0 EGABRM CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000007262884 1291067506 /nfs/dbraw/zinc/06/75/06/1291067506.db2.gz OJUCREJVBUDUDF-SERMCNLOSA-N -1 0 339.413 3.280 40 0 EGABRM CC(C)[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccccc2F)SC1=S ZINC000035648673 1291394183 /nfs/dbraw/zinc/39/41/83/1291394183.db2.gz UVENSBNAADANJK-YTRUQHMWSA-N -1 0 339.413 3.136 40 0 EGABRM CO[C@@H]1CC[C@@H]1N(C)Cc1csc(-c2ccc(C(=O)[O-])cc2)n1 ZINC000903946701 981072755 /nfs/dbraw/zinc/07/27/55/981072755.db2.gz LJSGCNJVFSVGML-LSDHHAIUSA-N -1 0 332.425 3.118 40 0 EGABRM Cc1ccc(-c2c[n-]n3c2nc(C[C@@H](C)n2cccn2)cc3=O)cc1 ZINC000100776304 219106751 /nfs/dbraw/zinc/10/67/51/219106751.db2.gz VTSMPPMAOAEBSX-CQSZACIVSA-N -1 0 333.395 3.411 40 0 EGABRM CCOc1ccc(CC([O-])=C2C(=O)CC(C)(C)CC2=O)cc1OCC ZINC000100816209 219108059 /nfs/dbraw/zinc/10/80/59/219108059.db2.gz QQRDZDUHKQDNON-UHFFFAOYSA-N -1 0 346.423 3.170 40 0 biogenic EGABRM CC[C@H]1CN(Cc2ccc(C(=O)[O-])cc2)CCN1C(=O)OC(C)(C)C ZINC000039952709 213244847 /nfs/dbraw/zinc/24/48/47/213244847.db2.gz NNEICFKHZYOTGX-INIZCTEOSA-N -1 0 348.443 3.216 40 0 EGABRM CC(C)n1cc(S(=O)(=O)[N-]c2cccc(Br)c2)cn1 ZINC000072239196 216078385 /nfs/dbraw/zinc/07/83/85/216078385.db2.gz VRDXXBHRDOGJHK-UHFFFAOYSA-N -1 0 344.234 3.027 40 0 EGABRM O=C([O-])c1ccc(C(=O)NCc2ccnc(OC3CCCCC3)c2)o1 ZINC000191582368 239197182 /nfs/dbraw/zinc/19/71/82/239197182.db2.gz DIJGWLCYVCNBHY-UHFFFAOYSA-N -1 0 344.367 3.014 40 0 EGABRM COCc1cccc(NC(=O)C[C@@H](CC(=O)[O-])c2ccccc2)c1 ZINC000226750064 242113089 /nfs/dbraw/zinc/11/30/89/242113089.db2.gz OQPMAOPFKACGPA-INIZCTEOSA-N -1 0 327.380 3.420 40 0 EGABRM O=C([O-])[C@@H]1COC2(CCCCC2)N1C(=O)c1ccc(Cl)cc1F ZINC000071979809 304134050 /nfs/dbraw/zinc/13/40/50/304134050.db2.gz SBDWVJLSXKZUDW-ZDUSSCGKSA-N -1 0 341.766 3.065 40 0 EGABRM O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)Nc1nc2ccc(Cl)cc2s1 ZINC000225674488 304155851 /nfs/dbraw/zinc/15/58/51/304155851.db2.gz WFTQWEPZFLFGIV-HYRRULHTSA-N -1 0 348.811 3.411 40 0 EGABRM O=C([O-])c1ccc(C(=O)N[C@H](C[C@@H]2CCOC2)c2ccccc2)s1 ZINC000262755144 245162440 /nfs/dbraw/zinc/16/24/40/245162440.db2.gz JWJHQEDAWQZDAG-GXTWGEPZSA-N -1 0 345.420 3.344 40 0 EGABRM CCOC(=O)c1ccc(/C=C\c2ccc(S(=O)(=O)[O-])cc2)cc1 ZINC000017148383 211956920 /nfs/dbraw/zinc/95/69/20/211956920.db2.gz NRRCVYNRSGAPOK-ARJAWSKDSA-N -1 0 332.377 3.280 40 0 EGABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000004951891 304211044 /nfs/dbraw/zinc/21/10/44/304211044.db2.gz FHZMTPROQINQFA-PSJXJDHFSA-N -1 0 325.286 3.167 40 0 EGABRM CCCCc1nnc(SCCCOc2ccc(C(=O)[O-])cc2)n1C ZINC000008731703 210994220 /nfs/dbraw/zinc/99/42/20/210994220.db2.gz IWYWAKDYIRMFKJ-UHFFFAOYSA-N -1 0 349.456 3.417 40 0 EGABRM C[C@]12CCC(=O)[C@](C)(CO)[C@@H]1CC[C@]13C[C@@H](C(=O)[O-])[C@H](C1)CC[C@@H]32 ZINC000006824728 210723155 /nfs/dbraw/zinc/72/31/55/210723155.db2.gz ZNPDHIFYRZVNNU-NACYMBDTSA-N -1 0 334.456 3.271 40 0 EGABRM CC(C)(C)OC(=O)N1C[C@@H](OCc2ccccc2)C[C@@H]1CC(=O)[O-] ZINC000006363853 210624011 /nfs/dbraw/zinc/62/40/11/210624011.db2.gz JMUKNEBKTDVWBE-CABCVRRESA-N -1 0 335.400 3.056 40 0 EGABRM O=C([O-])[C@@H]1CCN(c2cc(-c3ccc(F)cc3)nc(C3CC3)n2)C1 ZINC000096516986 218880823 /nfs/dbraw/zinc/88/08/23/218880823.db2.gz WLBDZABXLFIDFJ-CYBMUJFWSA-N -1 0 327.359 3.071 40 0 EGABRM COc1ccc(CSCC(=O)Nc2ccccc2C(=O)[O-])cc1 ZINC000020237880 257856564 /nfs/dbraw/zinc/85/65/64/257856564.db2.gz CQLYCORQMQAVCL-UHFFFAOYSA-N -1 0 331.393 3.265 40 0 EGABRM C[C@H](Oc1ccc2ccccc2c1I)C(=O)[O-] ZINC000000073716 258047486 /nfs/dbraw/zinc/04/74/86/258047486.db2.gz BLZMMFUBMVLNDS-QMMMGPOBSA-N -1 0 342.132 3.296 40 0 EGABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](C2)[C@H]1C(=O)Nc1cccc(Cl)c1Cl ZINC000005426484 257975929 /nfs/dbraw/zinc/97/59/29/257975929.db2.gz UUVBTWPLKDTMHN-FCMYFTRRSA-N -1 0 326.179 3.455 40 0 EGABRM CC(C)OC(=O)c1ccc2[n-]cc3c(=O)n(-c4ccccc4)nc-3c2c1 ZINC000034925915 275658222 /nfs/dbraw/zinc/65/82/22/275658222.db2.gz KWGGJCXWRYPIDV-UHFFFAOYSA-N -1 0 347.374 3.432 40 0 EGABRM CC(C)c1ccc([C@H]2CC(=O)c3cc(C(=O)[O-])c(=O)[nH]c3C2)cc1 ZINC000020800684 280624387 /nfs/dbraw/zinc/62/43/87/280624387.db2.gz RQWRVNUEVVLNFT-CYBMUJFWSA-N -1 0 325.364 3.109 40 0 EGABRM COc1ccc([C@@H](CC(=O)[O-])CC(=O)N2C[C@H](C)C[C@H](C)C2)cc1 ZINC000226750864 295210832 /nfs/dbraw/zinc/21/08/32/295210832.db2.gz GFHUGWHXNNSZRQ-IJEWVQPXSA-N -1 0 333.428 3.148 40 0 EGABRM Cc1cc(C(=O)N2CC[C@@H]2c2ccccc2)cc(C)c1OCC(=O)[O-] ZINC000262256999 301114609 /nfs/dbraw/zinc/11/46/09/301114609.db2.gz WEGUJZWAYGRWGA-QGZVFWFLSA-N -1 0 339.391 3.354 40 0 EGABRM O=C([O-])Cc1ccc(NC(=S)NCCCc2ccccc2)cc1 ZINC000242894948 455272455 /nfs/dbraw/zinc/27/24/55/455272455.db2.gz GOEOHKATHQDCSK-UHFFFAOYSA-N -1 0 328.437 3.233 40 0 EGABRM COc1cccc([N-]S(=O)(=O)c2ccc(Br)s2)c1 ZINC000002464715 452700716 /nfs/dbraw/zinc/70/07/16/452700716.db2.gz PDJOILLNVWLSBT-UHFFFAOYSA-N -1 0 348.243 3.320 40 0 EGABRM CC1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1ccc(Cl)cc1 ZINC000006727745 452977701 /nfs/dbraw/zinc/97/77/01/452977701.db2.gz CUCIETDOJMYTIL-CHHLVHLRSA-N -1 0 337.803 3.172 40 0 EGABRM COc1cc([N-]S(=O)(=O)c2ccccc2Cl)cc(OC)c1 ZINC000007056339 453026639 /nfs/dbraw/zinc/02/66/39/453026639.db2.gz AOAKTDAAEXRLDY-UHFFFAOYSA-N -1 0 327.789 3.158 40 0 EGABRM Cc1ccccc1CN[C@H](c1ccc(F)c(F)c1)[P@@](=O)([O-])O ZINC000012949545 453430688 /nfs/dbraw/zinc/43/06/88/453430688.db2.gz YKOCNUHEGLTFQE-HNNXBMFYSA-N -1 0 327.267 3.239 40 0 EGABRM COc1cc(C(=O)[O-])ccc1OCC(=O)Nc1ccc(C)cc1C ZINC000013419586 453462981 /nfs/dbraw/zinc/46/29/81/453462981.db2.gz ADBSIUUUXHSUBT-UHFFFAOYSA-N -1 0 329.352 3.028 40 0 EGABRM Cc1cc(C)cc(C(=O)NC(=S)Nc2cc(C(=O)[O-])ccc2C)c1 ZINC000020152147 453662693 /nfs/dbraw/zinc/66/26/93/453662693.db2.gz WRXUOLHYXJHWJY-UHFFFAOYSA-N -1 0 342.420 3.437 40 0 EGABRM COc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2OC)cc1F ZINC000032585661 453878283 /nfs/dbraw/zinc/87/82/83/453878283.db2.gz BGTOVGDDOWNABF-UHFFFAOYSA-N -1 0 345.779 3.297 40 0 EGABRM Cc1ccc(C)c([C@H](C)NC(=O)c2ccccc2[N-]S(C)(=O)=O)c1 ZINC000033028245 453901338 /nfs/dbraw/zinc/90/13/38/453901338.db2.gz NLJSWPHQFCZMSN-AWEZNQCLSA-N -1 0 346.452 3.166 40 0 EGABRM Cc1cccc(NC(=O)c2cccc(NC(=O)/C=C\C(=O)[O-])c2)c1C ZINC000038784967 453941692 /nfs/dbraw/zinc/94/16/92/453941692.db2.gz SGNSQOMZRCXGTC-KTKRTIGZSA-N -1 0 338.363 3.135 40 0 EGABRM Cc1csc([C@@H](NC(=O)/C=C/c2ccc(C(=O)[O-])cc2)C2CC2)n1 ZINC000096479854 454364126 /nfs/dbraw/zinc/36/41/26/454364126.db2.gz RBARFTHQJCCCNO-UFNQUYMESA-N -1 0 342.420 3.430 40 0 EGABRM Cc1cc(C(=O)[O-])c2c(n1)onc2-c1ccc2c(c1)OCCCO2 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