smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1=NN(c2ccc(I)cc2)C(=O)C1=Cc1c([O-])n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000000805276 551543476 /nfs/dbraw/zinc/54/34/76/551543476.db2.gz RBBKXJMLIAXQCA-YBEGLDIGSA-N -1 1 548.724 3.296 50 10 KGCAMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000001189772 551621649 /nfs/dbraw/zinc/62/16/49/551621649.db2.gz RUBRKTIFLHKARB-UHFFFAOYSA-N -1 1 512.687 3.282 50 10 KGCAMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccc(Cl)cc1 ZINC000001189772 551621646 /nfs/dbraw/zinc/62/16/46/551621646.db2.gz RUBRKTIFLHKARB-UHFFFAOYSA-N -1 1 512.687 3.282 50 10 KGCAMM COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(I)c1OCc1ccc(C(=O)[O-])cc1 ZINC000001220730 551627598 /nfs/dbraw/zinc/62/75/98/551627598.db2.gz FTBFCKXZEZATAG-UHFFFAOYSA-N -1 1 522.251 3.167 50 10 KGCAMM O=C1[N-]C(=S)S/C1=C\c1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000002402254 552111450 /nfs/dbraw/zinc/11/14/50/552111450.db2.gz KVRHOSJSNBQXJQ-ZHZULCJRSA-N -1 1 512.638 3.049 50 10 KGCAMM COc1ccc(C(=O)Oc2c(I)cc(/C=C3\C(=O)[N-]C(=O)NC3=O)cc2OC)cc1 ZINC000002801599 552194667 /nfs/dbraw/zinc/19/46/67/552194667.db2.gz DSOBGUATNRYRCQ-UHFFFAOYSA-N -1 1 522.251 3.117 50 10 KGCAMM COc1ccc(C(=O)Oc2c(I)cc(/C=C3/C(=O)[N-]C(=O)NC3=O)cc2OC)cc1 ZINC000002801599 552194664 /nfs/dbraw/zinc/19/46/64/552194664.db2.gz DSOBGUATNRYRCQ-UHFFFAOYSA-N -1 1 522.251 3.117 50 10 KGCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OCc1ccccc1 ZINC000002916131 552216998 /nfs/dbraw/zinc/21/69/98/552216998.db2.gz HMMAMZIALHUNOS-UHFFFAOYSA-N -1 1 508.337 3.183 50 10 KGCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000002932724 552226628 /nfs/dbraw/zinc/22/66/28/552226628.db2.gz WYMCZSPIGHTARM-UHFFFAOYSA-N -1 1 553.334 3.091 50 10 KGCAMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000002947006 552228186 /nfs/dbraw/zinc/22/81/86/552228186.db2.gz NQTAJNOQVWUJSE-UHFFFAOYSA-N -1 1 505.390 3.447 50 10 KGCAMM O=C([O-])c1ccc(COc2c(Br)cc(C=C3C(=O)NC(=O)NC3=O)cc2Br)cc1 ZINC000003217493 552308329 /nfs/dbraw/zinc/30/83/29/552308329.db2.gz ZJYMSVVOFMVZQY-UHFFFAOYSA-N -1 1 524.121 3.238 50 10 KGCAMM O=C1[N-]C(=O)/C(=C/c2cc(I)cc(I)c2OCc2ccccc2)C(=O)N1 ZINC000004118856 552438916 /nfs/dbraw/zinc/43/89/16/552438916.db2.gz JSJOGIYEGGTVEG-UHFFFAOYSA-N -1 1 574.112 3.224 50 10 KGCAMM O=C1[N-]C(=O)/C(=C\c2cc(I)cc(I)c2OCc2ccccc2)C(=O)N1 ZINC000004118856 552438913 /nfs/dbraw/zinc/43/89/13/552438913.db2.gz JSJOGIYEGGTVEG-UHFFFAOYSA-N -1 1 574.112 3.224 50 10 KGCAMM CN1C(=O)/C(=C\c2cc(I)cc(I)c2[O-])SC1=S ZINC000004509562 552462010 /nfs/dbraw/zinc/46/20/10/552462010.db2.gz FEQCSKRPBJZEBY-FPYGCLRLSA-N -1 1 503.124 3.432 50 10 KGCAMM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000006088983 552531000 /nfs/dbraw/zinc/53/10/00/552531000.db2.gz FQJCVYDRJKPVJU-WJDWOHSUSA-N -1 1 503.949 3.176 50 10 KGCAMM COc1c(I)cc(C=C2SC(=S)[N-]C2=O)cc1I ZINC000008406308 553007263 /nfs/dbraw/zinc/00/72/63/553007263.db2.gz JKPUXRVRSXAJED-XBXARRHUSA-N -1 1 503.124 3.393 50 10 KGCAMM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000008686549 553115554 /nfs/dbraw/zinc/11/55/54/553115554.db2.gz WTMWKYNQHHHWNA-WJDWOHSUSA-N -1 1 503.949 3.176 50 10 KGCAMM O=C([O-])CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(Cc3ccccc3)CC2)SC1=S ZINC000008872577 553173580 /nfs/dbraw/zinc/17/35/80/553173580.db2.gz IIACDYLQOYARNT-FXBPSFAMSA-N -1 1 549.678 3.083 50 10 KGCAMM Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1ccc(C(=O)N2CCOCC2)cc1 ZINC000013615046 553477961 /nfs/dbraw/zinc/47/79/61/553477961.db2.gz SAIBWYVWYPZEQV-ZHZULCJRSA-N -1 1 516.339 3.482 50 10 KGCAMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccccc1OC ZINC000013893956 553494320 /nfs/dbraw/zinc/49/43/20/553494320.db2.gz XXCFDLULFMKFBL-UHFFFAOYSA-N -1 1 505.321 3.064 50 10 KGCAMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccccc1OC ZINC000013893956 553494317 /nfs/dbraw/zinc/49/43/17/553494317.db2.gz XXCFDLULFMKFBL-UHFFFAOYSA-N -1 1 505.321 3.064 50 10 KGCAMM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000015276038 553530292 /nfs/dbraw/zinc/53/02/92/553530292.db2.gz MOBPMKINUHDJDC-SMOZNVCYSA-N -1 1 501.377 3.470 50 10 KGCAMM O=c1cc(-c2cc3cc(Br)ccc3oc2=O)c2ccc([O-])c(CN3CCN(CCO)CC3)c2o1 ZINC000019370164 553614266 /nfs/dbraw/zinc/61/42/66/553614266.db2.gz VURIFMSHLHWWGD-UHFFFAOYSA-N -1 1 527.371 3.144 50 10 biogenic KGCAMM COc1ccc(N2CCN(C(=O)COC(=O)c3cccc(S(=O)(=O)[N-]c4cccc(C)c4)c3)CC2)cc1 ZINC000032910081 553875660 /nfs/dbraw/zinc/87/56/60/553875660.db2.gz RUHJWSQTOGXLCZ-UHFFFAOYSA-N -1 1 523.611 3.310 50 10 KGCAMM COc1ccc([N-]S(=O)(=O)c2cccc(C(=O)OCC(=O)N3CCN(c4ccc(OC)cc4)CC3)c2)cc1 ZINC000038152306 554272499 /nfs/dbraw/zinc/27/24/99/554272499.db2.gz ZEGYMBYPPIQULY-UHFFFAOYSA-N -1 1 539.610 3.010 50 10 KGCAMM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000095471590 553701488 /nfs/dbraw/zinc/70/14/88/553701488.db2.gz RRNKHSCIROGDBW-ZHZULCJRSA-N -1 1 505.394 3.189 50 10 KGCAMM COc1ccc([C@@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc1OCC(N)=O ZINC000096114066 553724619 /nfs/dbraw/zinc/72/46/19/553724619.db2.gz MKWRJFYYNMQBKW-HNNXBMFYSA-N -1 1 503.463 3.185 50 10 biogenic KGCAMM COc1ccc([C@H]2CC(=O)Oc3c(O)c(=O)c4c([O-])cc(-c5ccccc5)oc-4c32)cc1OCC(N)=O ZINC000096114067 553724757 /nfs/dbraw/zinc/72/47/57/553724757.db2.gz MKWRJFYYNMQBKW-OAHLLOKOSA-N -1 1 503.463 3.185 50 10 biogenic KGCAMM COC(=O)C[C@H](c1ccc(OC)c(O)c1)C1=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C2C([O-])=CC1=O ZINC000096114571 553724973 /nfs/dbraw/zinc/72/49/73/553724973.db2.gz BTDTVTLQEHMGRN-CYBMUJFWSA-N -1 1 510.451 3.397 50 10 biogenic KGCAMM COC(=O)C[C@@H](c1ccc(OC)c(O)c1)C1=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C2C([O-])=CC1=O ZINC000096114572 553725331 /nfs/dbraw/zinc/72/53/31/553725331.db2.gz BTDTVTLQEHMGRN-ZDUSSCGKSA-N -1 1 510.451 3.397 50 10 biogenic KGCAMM COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1O ZINC000096221573 553730558 /nfs/dbraw/zinc/73/05/58/553730558.db2.gz RLTONJMTKLLTQE-LBPRGKRZSA-N -1 1 508.435 3.446 50 10 biogenic KGCAMM COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc(OC)c1O ZINC000096221575 553730722 /nfs/dbraw/zinc/73/07/22/553730722.db2.gz RLTONJMTKLLTQE-GFCCVEGCSA-N -1 1 508.435 3.446 50 10 biogenic KGCAMM COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc2c1OCO2 ZINC000096222502 553731235 /nfs/dbraw/zinc/73/12/35/553731235.db2.gz ODAZWSJHTCGBNN-LBPRGKRZSA-N -1 1 506.419 3.461 50 10 biogenic KGCAMM COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc2c1OCO2 ZINC000096222503 553731292 /nfs/dbraw/zinc/73/12/92/553731292.db2.gz ODAZWSJHTCGBNN-GFCCVEGCSA-N -1 1 506.419 3.461 50 10 biogenic KGCAMM CC1=NN(c2ccc(Br)cc2)C(=O)C1=Cc1c([O-])n(-c2cccc(Cl)c2)c(=O)[nH]c1=O ZINC000096602148 553756921 /nfs/dbraw/zinc/75/69/21/553756921.db2.gz HJJKHDKYWAOJPY-YBEGLDIGSA-N -1 1 501.724 3.453 50 10 KGCAMM COc1ccc(N2CCN3c4ccccc4C[C@]4(C(=O)[N-]C(=O)N(CCc5ccc(OC)c(OC)c5)C4=O)[C@@H]3C2)cc1 ZINC000097957035 553843907 /nfs/dbraw/zinc/84/39/07/553843907.db2.gz KQJZNDJCLSTEIQ-GMCHKSTQSA-N -1 1 570.646 3.271 50 10 KGCAMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc(I)c1OCC(=O)Nc1ccccc1 ZINC000097960966 553874781 /nfs/dbraw/zinc/87/47/81/553874781.db2.gz LPPATHDHVHJSOV-RIYZIHGNSA-N -1 1 551.362 3.414 50 10 KGCAMM O=C1[N-]C(=O)/C(=C\c2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)N1 ZINC000098002696 554054210 /nfs/dbraw/zinc/05/42/10/554054210.db2.gz GMHJHACILNQAPC-UHFFFAOYSA-N -1 1 574.112 3.224 50 10 KGCAMM O=C1[N-]C(=O)/C(=C/c2cc(I)c(OCc3ccccc3)c(I)c2)C(=O)N1 ZINC000098002696 554054207 /nfs/dbraw/zinc/05/42/07/554054207.db2.gz GMHJHACILNQAPC-UHFFFAOYSA-N -1 1 574.112 3.224 50 10 KGCAMM O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(I)c([O-])c([N+](=O)[O-])c1 ZINC000100460384 554397587 /nfs/dbraw/zinc/39/75/87/554397587.db2.gz JJJMEKJOWCIGBG-VZUCSPMQSA-N -1 1 529.699 3.390 50 10 KGCAMM CC1=NN(c2ccc(I)cc2)C(=O)C1=Cc1c([O-])n(-c2cccc(Cl)c2)c(=O)[nH]c1=O ZINC000100558403 554417256 /nfs/dbraw/zinc/41/72/56/554417256.db2.gz HMNYYINVCMPABE-YBEGLDIGSA-N -1 1 548.724 3.296 50 10 KGCAMM Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1ccc(C(=O)N2CCOCC2)cc1 ZINC000101128673 554646928 /nfs/dbraw/zinc/64/69/28/554646928.db2.gz SAIBWYVWYPZEQV-XSFVSMFZSA-N -1 1 516.339 3.482 50 10 KGCAMM Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(Cl)cc4)C3=O)cc2)n1 ZINC000101140871 554653126 /nfs/dbraw/zinc/65/31/26/554653126.db2.gz WFAVDRXEVOLKAA-UNOMPAQXSA-N -1 1 526.962 3.126 50 10 KGCAMM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2nccs2)cc1 ZINC000101350770 554738117 /nfs/dbraw/zinc/73/81/17/554738117.db2.gz WTMWKYNQHHHWNA-LFIBNONCSA-N -1 1 503.949 3.176 50 10 KGCAMM COc1ccc(N2CCN3c4ccccc4C[C@@]4(C(=O)[N-]C(=O)N(CCc5ccc(OC)c(OC)c5)C4=O)[C@@H]3C2)cc1 ZINC000102788089 555068356 /nfs/dbraw/zinc/06/83/56/555068356.db2.gz KQJZNDJCLSTEIQ-IUDBTDONSA-N -1 1 570.646 3.271 50 10 KGCAMM O=C(c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCN(C(=O)c2ccccc2OC(F)F)CC1 ZINC000102812598 555075348 /nfs/dbraw/zinc/07/53/48/555075348.db2.gz FCDAYVKLTLIWAO-UHFFFAOYSA-N -1 1 576.534 3.301 50 10 KGCAMM O=C(COC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)N1CCc2ccccc2C1 ZINC000102934051 555161282 /nfs/dbraw/zinc/16/12/82/555161282.db2.gz SLBOSLCCGZRKEG-UHFFFAOYSA-N -1 1 545.957 3.496 50 10 KGCAMM CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(I)ccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000102999942 555199732 /nfs/dbraw/zinc/19/97/32/555199732.db2.gz KRDVQZUTUDAXMY-LVBDUCALSA-N -1 1 566.417 3.019 50 10 KGCAMM O=C(CSc1ncccc1C(=O)OCc1cc(=O)oc2cc([O-])c(O)cc12)Nc1ccc2c(c1)OCO2 ZINC000103135738 555305465 /nfs/dbraw/zinc/30/54/65/555305465.db2.gz HUSODSIHVWQRHF-UHFFFAOYSA-N -1 1 522.491 3.416 50 10 KGCAMM CC1=NN(c2ccc(I)cc2)C(=O)C1=Cc1c([O-])n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000103877191 571368495 /nfs/dbraw/zinc/36/84/95/571368495.db2.gz RBBKXJMLIAXQCA-MHWRWJLKSA-N -1 1 548.724 3.296 50 10 KGCAMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cc(I)c(O)c(I)c1 ZINC000105029569 571389872 /nfs/dbraw/zinc/38/98/72/571389872.db2.gz RPQAQPHPGVGJNG-WDZFZDKYSA-N -1 1 532.075 3.063 50 10 KGCAMM O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@H](c1cc3cc4c(cc3[nH]c1=O)OCCO4)CC(=O)O2 ZINC000108447941 571423947 /nfs/dbraw/zinc/42/39/47/571423947.db2.gz INXXDSIIBTTXSG-ZDUSSCGKSA-N -1 1 557.467 3.336 50 10 biogenic KGCAMM O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCCO4)CC(=O)O2 ZINC000108447944 571423978 /nfs/dbraw/zinc/42/39/78/571423978.db2.gz INXXDSIIBTTXSG-CYBMUJFWSA-N -1 1 557.467 3.336 50 10 biogenic KGCAMM COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000108447979 571423966 /nfs/dbraw/zinc/42/39/66/571423966.db2.gz ZTSVCXWVSJZOOQ-AWEZNQCLSA-N -1 1 520.446 3.275 50 10 biogenic KGCAMM COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000108447981 571423863 /nfs/dbraw/zinc/42/38/63/571423863.db2.gz ZTSVCXWVSJZOOQ-CQSZACIVSA-N -1 1 520.446 3.275 50 10 biogenic KGCAMM COC(=O)COc1c(OC)cccc1[C@@H]1CC(=O)Oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000108449947 571425035 /nfs/dbraw/zinc/42/50/35/571425035.db2.gz ASKDPERAGYOOHZ-AWEZNQCLSA-N -1 1 550.472 3.284 50 10 biogenic KGCAMM COC(=O)COc1c(OC)cccc1[C@H]1CC(=O)Oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000108449950 571424999 /nfs/dbraw/zinc/42/49/99/571424999.db2.gz ASKDPERAGYOOHZ-CQSZACIVSA-N -1 1 550.472 3.284 50 10 biogenic KGCAMM COC(=O)COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC ZINC000108451337 571425657 /nfs/dbraw/zinc/42/56/57/571425657.db2.gz MVESRHHPGPESCX-AWEZNQCLSA-N -1 1 550.472 3.284 50 10 biogenic KGCAMM COC(=O)COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1OC ZINC000108451340 571425621 /nfs/dbraw/zinc/42/56/21/571425621.db2.gz MVESRHHPGPESCX-CQSZACIVSA-N -1 1 550.472 3.284 50 10 biogenic KGCAMM O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)CC(=O)O2 ZINC000108451440 571425617 /nfs/dbraw/zinc/42/56/17/571425617.db2.gz QZGBNAQGSSACAS-LBPRGKRZSA-N -1 1 543.440 3.294 50 10 biogenic KGCAMM O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@@H](c1cc3cc4c(cc3[nH]c1=O)OCO4)CC(=O)O2 ZINC000108451442 571425638 /nfs/dbraw/zinc/42/56/38/571425638.db2.gz QZGBNAQGSSACAS-GFCCVEGCSA-N -1 1 543.440 3.294 50 10 biogenic KGCAMM CC1=NN(c2ccc(Br)cc2)C(=O)C1=Cc1c([O-])n(-c2ccc(Cl)cc2)c(=O)[nH]c1=O ZINC000108830070 571426796 /nfs/dbraw/zinc/42/67/96/571426796.db2.gz WCDSQHSCRUCJJY-MHWRWJLKSA-N -1 1 501.724 3.453 50 10 KGCAMM CC1=NN(c2ccc(Br)cc2)C(=O)C1=Cc1c([O-])n(-c2cccc(Cl)c2)c(=O)[nH]c1=O ZINC000135749672 571448860 /nfs/dbraw/zinc/44/88/60/571448860.db2.gz HJJKHDKYWAOJPY-MHWRWJLKSA-N -1 1 501.724 3.453 50 10 KGCAMM CN1C(=O)NC(=O)/C(=C\c2cc(I)c(OCc3ccc(C(=O)[O-])cc3)c(I)c2)C1=O ZINC000150343451 571458978 /nfs/dbraw/zinc/45/89/78/571458978.db2.gz AAYQFHUZUOJSSC-AWNIVKPZSA-N -1 1 632.148 3.265 50 10 KGCAMM O=C([O-])COc1c(I)cc(/C=C2\C(=O)NC(=S)N(c3ccccc3)C2=O)cc1I ZINC000150382288 571467228 /nfs/dbraw/zinc/46/72/28/571467228.db2.gz PXLPTZUWVDQUCM-WUXMJOGZSA-N -1 1 634.189 3.191 50 10 KGCAMM CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(I)ccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000169691675 571558451 /nfs/dbraw/zinc/55/84/51/571558451.db2.gz KRDVQZUTUDAXMY-ZQAYVECASA-N -1 1 566.417 3.019 50 10 KGCAMM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 ZINC000217513927 1059578763 /nfs/dbraw/zinc/57/87/63/1059578763.db2.gz MOBPMKINUHDJDC-FIXDAVPBSA-N -1 1 501.377 3.470 50 10 KGCAMM COC(=O)COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)ccc1OC ZINC000217637803 571601990 /nfs/dbraw/zinc/60/19/90/571601990.db2.gz OVAGFCOIUYXHHV-AWEZNQCLSA-N -1 1 550.472 3.284 50 10 KGCAMM COC(=O)COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)ccc1OC ZINC000217637893 571602113 /nfs/dbraw/zinc/60/21/13/571602113.db2.gz OVAGFCOIUYXHHV-CQSZACIVSA-N -1 1 550.472 3.284 50 10 KGCAMM COc1cc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c([O-])nc3ccccn3c2=O)ccc1OC(C)C ZINC000230460575 572186485 /nfs/dbraw/zinc/18/64/85/572186485.db2.gz SURAEDHNWKNHOT-HXUWFJFHSA-N -1 1 533.581 3.488 50 10 KGCAMM COc1cc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c([O-])nc3ccccn3c2=O)ccc1OC(C)C ZINC000230460608 572186619 /nfs/dbraw/zinc/18/66/19/572186619.db2.gz SURAEDHNWKNHOT-FQEVSTJZSA-N -1 1 533.581 3.488 50 10 KGCAMM CC(C)Oc1ccc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c([O-])nc3ccccn3c2=O)cc1 ZINC000230465497 572186551 /nfs/dbraw/zinc/18/65/51/572186551.db2.gz VGVZSGMHAJTDCN-OAQYLSRUSA-N -1 1 503.555 3.479 50 10 KGCAMM CC(C)Oc1ccc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c([O-])nc3ccccn3c2=O)cc1 ZINC000230465531 572186577 /nfs/dbraw/zinc/18/65/77/572186577.db2.gz VGVZSGMHAJTDCN-NRFANRHFSA-N -1 1 503.555 3.479 50 10 KGCAMM O=C(C[C@@H](c1cccc(OC(F)F)c1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230475621 572186588 /nfs/dbraw/zinc/18/65/88/572186588.db2.gz FOMNVKMSFTVBPB-SFHVURJKSA-N -1 1 511.481 3.294 50 10 KGCAMM O=C(C[C@H](c1cccc(OC(F)F)c1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230475658 572186306 /nfs/dbraw/zinc/18/63/06/572186306.db2.gz FOMNVKMSFTVBPB-GOSISDBHSA-N -1 1 511.481 3.294 50 10 KGCAMM CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(I)ccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000245238332 572212006 /nfs/dbraw/zinc/21/20/06/572212006.db2.gz KRDVQZUTUDAXMY-KCESLBEFSA-N -1 1 566.417 3.019 50 10 KGCAMM CSCC[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(I)ccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000245238333 572212025 /nfs/dbraw/zinc/21/20/25/572212025.db2.gz KRDVQZUTUDAXMY-XWQURZDVSA-N -1 1 566.417 3.019 50 10 KGCAMM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000245255931 572222436 /nfs/dbraw/zinc/22/24/36/572222436.db2.gz MOBPMKINUHDJDC-KTIHBUSBSA-N -1 1 501.377 3.470 50 10 KGCAMM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 ZINC000245255932 572222483 /nfs/dbraw/zinc/22/24/83/572222483.db2.gz MOBPMKINUHDJDC-ZSTWQFLISA-N -1 1 501.377 3.470 50 10 KGCAMM