smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1C[C@@H](C(=O)NCc2nc(-c3ccccc3[N-]S(=O)(=O)CC)oc2C)CC1=O ZINC000012246683 518871367 /nfs/dbraw/zinc/87/13/67/518871367.db2.gz XZHOFELFODTRCS-HNNXBMFYSA-N -1 1 446.529 2.062 50 30 IEEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020083718 527607483 /nfs/dbraw/zinc/60/74/83/527607483.db2.gz KOQNZIOCWMPSSF-MRXNPFEDSA-N -1 1 427.325 2.166 50 30 IEEAMM C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc(Br)cc3)C2)c1=O ZINC000101764784 557298401 /nfs/dbraw/zinc/29/84/01/557298401.db2.gz SCXTXKAHGRENQF-CQSZACIVSA-N -1 1 447.289 2.278 50 30 IEEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102890272 557405489 /nfs/dbraw/zinc/40/54/89/557405489.db2.gz QHXDWCUTRDCIPI-IBOXJLQUSA-N -1 1 427.325 2.009 50 30 IEEAMM CN(CCC#N)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCc3ccccc3)c(=O)c2c1 ZINC000006296593 562946634 /nfs/dbraw/zinc/94/66/34/562946634.db2.gz DIJINQOLOLKGCJ-UHFFFAOYSA-N -1 1 438.509 2.035 50 30 IEEAMM CCc1nc(Cn2c3ccc(S(=O)(=O)[N-]c4ccc(C#N)cc4)cc3oc2=O)no1 ZINC000064946895 568993828 /nfs/dbraw/zinc/99/38/28/568993828.db2.gz CKGBKNJCNOIFKC-UHFFFAOYSA-N -1 1 425.426 2.261 50 30 IEEAMM Cc1ccc(C#N)cc1S(=O)(=O)[N-]c1cccc(S(=O)(=O)N2CCC(CO)CC2)c1 ZINC000170610506 569145042 /nfs/dbraw/zinc/14/50/42/569145042.db2.gz REAQGNZXYUYSCW-UHFFFAOYSA-N -1 1 449.554 2.061 50 30 IEEAMM C=CCN1C[C@H](C(=O)NCc2nc(-c3ccccc3[N-]S(=O)(=O)CC)oc2C)CC1=O ZINC000012246684 518872481 /nfs/dbraw/zinc/87/24/81/518872481.db2.gz XZHOFELFODTRCS-OAHLLOKOSA-N -1 1 446.529 2.062 50 30 IEEAMM CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC(=O)[O-])[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102573256 557354713 /nfs/dbraw/zinc/35/47/13/557354713.db2.gz AFTCQWMDAGOMEO-GHNGSUTGSA-N -1 1 426.381 2.500 50 30 IEEAMM COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)ccc1OC(=O)c1cccc(F)c1 ZINC000006603490 568938770 /nfs/dbraw/zinc/93/87/70/568938770.db2.gz BIXOMOGNXMNKEY-YJCKXXIQSA-N -1 1 445.428 2.450 50 30 IEEAMM C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc(Br)cc3)C2)c1=O ZINC000101764778 557298300 /nfs/dbraw/zinc/29/83/00/557298300.db2.gz SCXTXKAHGRENQF-AWEZNQCLSA-N -1 1 447.289 2.278 50 30 IEEAMM CC(=O)c1c2c(c(O)c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)NCCCC(=O)[O-])C1=O)O2 ZINC000218524551 568759917 /nfs/dbraw/zinc/75/99/17/568759917.db2.gz GRSFRYUXQZOMIM-RCJYHZQCSA-N -1 1 429.425 2.023 50 30 biogenic IEEAMM COc1ccc(C(=O)Oc2cccc(/C=N/N=C3/NC(=O)C(CC(=O)[O-])S3)c2)cc1 ZINC000002910967 569424822 /nfs/dbraw/zinc/42/48/22/569424822.db2.gz HUXHLSUTNDIVAF-BTZNOAQDSA-N -1 1 427.438 2.311 50 30 IEEAMM Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)C(CC(=O)[O-])S3)cc2)cc1 ZINC000015857522 556558291 /nfs/dbraw/zinc/55/82/91/556558291.db2.gz LGDWOCJCCPBIOK-YODDIOPGSA-N -1 1 447.494 2.159 50 30 IEEAMM CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCCC(=O)[O-])C1=O)O2 ZINC000103147037 557423548 /nfs/dbraw/zinc/42/35/48/557423548.db2.gz GRSFRYUXQZOMIM-NCSHYYEOSA-N -1 1 429.425 2.023 50 30 biogenic IEEAMM COC(=O)[C@@]1(O)C(C(=O)c2ccc(Br)cc2)=C([O-])C(=O)N1c1ccccc1 ZINC000001061522 568655888 /nfs/dbraw/zinc/65/58/88/568655888.db2.gz HSDWGDOCSLHPHR-IBGZPJMESA-N -1 1 432.226 2.352 50 30 IEEAMM COc1ccc(C([O-])=Cc2nc3ccc(C(=O)N4CCOCC4)cc3[nH]c2=O)cc1OC ZINC000020156562 569353756 /nfs/dbraw/zinc/35/37/56/569353756.db2.gz DDPMREZNEOXFCE-AQTBWJFISA-N -1 1 437.452 2.307 50 30 IEEAMM C[C@H]1C[C@H](C)CN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)CCC#N)cc3c2=O)C1 ZINC000009495524 569541079 /nfs/dbraw/zinc/54/10/79/569541079.db2.gz JHPBHRPXXTWBEB-GJZGRUSLSA-N -1 1 430.530 2.180 50 30 IEEAMM CN1CCCc2ccc(S(=O)(=O)[N-]c3ccc(S(=O)(=O)N=C4CCCN4)cc3)cc21 ZINC000095466327 523864722 /nfs/dbraw/zinc/86/47/22/523864722.db2.gz RBCKXHJQNXPHMX-UHFFFAOYSA-N -1 1 448.570 2.340 50 30 IEEAMM Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3\NC(=O)C(CC(=O)[O-])S3)cc2)cc1 ZINC000015857519 556558256 /nfs/dbraw/zinc/55/82/56/556558256.db2.gz LGDWOCJCCPBIOK-MBTVCVBTSA-N -1 1 447.494 2.159 50 30 IEEAMM COc1ccc(C(=O)Oc2ccccc2/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1 ZINC000016115564 556583911 /nfs/dbraw/zinc/58/39/11/556583911.db2.gz QYPAWDJYSSILLL-BTZNOAQDSA-N -1 1 427.438 2.311 50 30 IEEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000020081386 569297730 /nfs/dbraw/zinc/29/77/30/569297730.db2.gz NYXZMTIWFBSAPU-MRXNPFEDSA-N -1 1 427.325 2.166 50 30 IEEAMM COC(=O)c1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000008846464 569479047 /nfs/dbraw/zinc/47/90/47/569479047.db2.gz RERYRAGTLYWYFY-IBGZPJMESA-N -1 1 425.393 2.426 50 30 IEEAMM O=C(Nc1nc[nH]n1)c1cc(=O)[nH]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc21 ZINC000023142410 557067689 /nfs/dbraw/zinc/06/76/89/557067689.db2.gz SRDTZCPRLVSCFQ-UHFFFAOYSA-N -1 1 428.405 2.222 50 30 IEEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000020083714 569333841 /nfs/dbraw/zinc/33/38/41/569333841.db2.gz KOQNZIOCWMPSSF-INIZCTEOSA-N -1 1 427.325 2.166 50 30 IEEAMM C[C@@H]1C[C@H](C)CN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)CCC#N)cc3c2=O)C1 ZINC000009495521 569541044 /nfs/dbraw/zinc/54/10/44/569541044.db2.gz JHPBHRPXXTWBEB-GASCZTMLSA-N -1 1 430.530 2.180 50 30 IEEAMM CCOc1ccc(C(=O)C=C(O)C(=O)Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)cc1 ZINC000100913592 557200884 /nfs/dbraw/zinc/20/08/84/557200884.db2.gz GNVGQGQBSXWFTB-UNOMPAQXSA-N -1 1 432.454 2.173 50 30 IEEAMM CCOc1c(Br)cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1OC ZINC000027551960 569272211 /nfs/dbraw/zinc/27/22/11/569272211.db2.gz WPMJTOORCCIACI-MIUNIBSDSA-N -1 1 430.280 2.253 50 30 IEEAMM NC(=O)[C@H](CO)NC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)[N-]c3ccc(F)cc3)cc21 ZINC000328591978 569317097 /nfs/dbraw/zinc/31/70/97/569317097.db2.gz JYVAFBDFMLDEOV-INIZCTEOSA-N -1 1 448.432 2.081 50 30 IEEAMM C=CCNC(=O)c1ccc(N2CCOCC2)c([N-]S(=O)(=O)c2ccc(OC)cc2)c1 ZINC000002912044 569424999 /nfs/dbraw/zinc/42/49/99/569424999.db2.gz AULWWXMLVRDRET-UHFFFAOYSA-N -1 1 431.514 2.248 50 30 IEEAMM C#CCOc1c(Br)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1OC ZINC000002996461 557667063 /nfs/dbraw/zinc/66/70/63/557667063.db2.gz BBBRBRFHIUZPJC-XYOKQWHBSA-N -1 1 435.299 2.282 50 30 IEEAMM COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)ccc1OC(=O)c1ccccc1 ZINC000006603492 568938723 /nfs/dbraw/zinc/93/87/23/568938723.db2.gz SOZDYVYYARDEMD-BTZNOAQDSA-N -1 1 427.438 2.311 50 30 IEEAMM CC(=O)c1c2c(c(O)c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCCCC(=O)[O-])C1=O)O2 ZINC000253410274 569265714 /nfs/dbraw/zinc/26/57/14/569265714.db2.gz NDECAKZQMZKBRI-LJJIPZOBSA-N -1 1 443.452 2.413 50 30 biogenic IEEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000020081384 569297680 /nfs/dbraw/zinc/29/76/80/569297680.db2.gz NYXZMTIWFBSAPU-INIZCTEOSA-N -1 1 427.325 2.166 50 30 IEEAMM Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1 ZINC000006328124 556085292 /nfs/dbraw/zinc/08/52/92/556085292.db2.gz NGAGBHFZPWTACI-YODDIOPGSA-N -1 1 447.494 2.159 50 30 IEEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000102890274 557405474 /nfs/dbraw/zinc/40/54/74/557405474.db2.gz QHXDWCUTRDCIPI-UYTDBDHRSA-N -1 1 427.325 2.009 50 30 IEEAMM C=CCN(c1ccccc1)S(=O)(=O)c1ccc2[n-]cc(C(=O)NCCOC)c(=O)c2c1 ZINC000006296458 562946583 /nfs/dbraw/zinc/94/65/83/562946583.db2.gz CPKFGPZBHGXNHR-UHFFFAOYSA-N -1 1 441.509 2.286 50 30 IEEAMM COC(=O)[C@]1(O)C(C(=O)c2ccc(Br)cc2)=C([O-])C(=O)N1c1ccccc1 ZINC000001061526 568655846 /nfs/dbraw/zinc/65/58/46/568655846.db2.gz HSDWGDOCSLHPHR-LJQANCHMSA-N -1 1 432.226 2.352 50 30 IEEAMM C=CCN1C(=O)/C(=C/c2ccc(OC)c(I)c2)C(=O)[N-]C1=S ZINC000001153203 568832962 /nfs/dbraw/zinc/83/29/62/568832962.db2.gz YLRHWNPUCONOCO-JXMROGBWSA-N -1 1 428.251 2.113 50 30 IEEAMM C=CCOC(=O)c1c(C)n(S(=O)(=O)CC)c2cc(OC)c([N-]S(=O)(=O)CC)cc21 ZINC000006142921 568845609 /nfs/dbraw/zinc/84/56/09/568845609.db2.gz KOXHJBUKBXFYQN-UHFFFAOYSA-N -1 1 444.531 2.261 50 30 IEEAMM CN(Cc1ccccc1)C(=O)c1c[n-]c2ccc(S(=O)(=O)N(C)CCC#N)cc2c1=O ZINC000006181051 568868000 /nfs/dbraw/zinc/86/80/00/568868000.db2.gz LYULPSHLDFKUAL-UHFFFAOYSA-N -1 1 438.509 2.334 50 30 IEEAMM CC(=O)C1=CCC(=NC(=O)c2cc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)ccc2F)C=C1 ZINC000334158133 568903582 /nfs/dbraw/zinc/90/35/82/568903582.db2.gz SFTZKBWGBOHKDZ-MRXNPFEDSA-N -1 1 439.486 2.326 50 30 IEEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000009356870 569525541 /nfs/dbraw/zinc/52/55/41/569525541.db2.gz LUAZUANTMXRDIM-UYTDBDHRSA-N -1 1 427.325 2.009 50 30 IEEAMM C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2cccc(OC)c2)cc1 ZINC000021713010 518919103 /nfs/dbraw/zinc/91/91/03/518919103.db2.gz JMCNHEVPEHKEQA-FQEVSTJZSA-N -1 1 443.525 2.403 50 30 IEEAMM Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)NC3CCCCC3)cc2)cn1 ZINC000000537795 555510375 /nfs/dbraw/zinc/51/03/75/555510375.db2.gz ZJJXGWJIGJFDTL-UHFFFAOYSA-N -1 1 445.545 2.283 50 30 fda IEEAMM Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)N=C([O-])NC3CCCCC3)cc2)cn1 ZINC000000537795 555510377 /nfs/dbraw/zinc/51/03/77/555510377.db2.gz ZJJXGWJIGJFDTL-UHFFFAOYSA-N -1 1 445.545 2.283 50 30 fda IEEAMM Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1 ZINC000016115604 556583926 /nfs/dbraw/zinc/58/39/26/556583926.db2.gz NGAGBHFZPWTACI-MBTVCVBTSA-N -1 1 447.494 2.159 50 30 IEEAMM CN(CCC#N)C(=O)c1c[n-]c2ccc(S(=O)(=O)Nc3ccccc3F)cc2c1=O ZINC000020211899 569356230 /nfs/dbraw/zinc/35/62/30/569356230.db2.gz DZWHBWVJUYUWPN-UHFFFAOYSA-N -1 1 428.445 2.454 50 30 IEEAMM CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4cccc(C#N)c4)cc32)no1 ZINC000046145586 557043952 /nfs/dbraw/zinc/04/39/52/557043952.db2.gz OMERHZPEZLITDM-UHFFFAOYSA-N -1 1 439.453 2.230 50 30 IEEAMM CCOc1ccc(C(=O)C2C(=O)C(=O)N(CC(=O)[O-])[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102573262 557354734 /nfs/dbraw/zinc/35/47/34/557354734.db2.gz AFTCQWMDAGOMEO-SELCWUDQSA-N -1 1 426.381 2.500 50 30 IEEAMM NC(N)=NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)Cc2ccccc2-3)cc1 ZINC000001893520 568917792 /nfs/dbraw/zinc/91/77/92/568917792.db2.gz GKUMMAXHBYNJRT-UHFFFAOYSA-N -1 1 442.522 2.021 50 30 IEEAMM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)c([O-])c1 ZINC000020309631 569359718 /nfs/dbraw/zinc/35/97/18/569359718.db2.gz BBRYTCVRUOWBCK-LJQANCHMSA-N -1 1 441.440 2.449 50 30 IEEAMM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)c([O-])c1 ZINC000020309636 569359799 /nfs/dbraw/zinc/35/97/99/569359799.db2.gz VJIQMIYJLYSTED-LJQANCHMSA-N -1 1 441.440 2.449 50 30 IEEAMM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)c([O-])c1 ZINC000020309634 569359814 /nfs/dbraw/zinc/35/98/14/569359814.db2.gz BBRYTCVRUOWBCK-IBGZPJMESA-N -1 1 441.440 2.449 50 30 IEEAMM CC(C)=NOc1nc(NC([O-])=NS(=O)(=O)c2ccccc2Cl)nc(N(C)C)n1 ZINC000000988746 555595407 /nfs/dbraw/zinc/59/54/07/555595407.db2.gz XCZKQGINBGGZBC-UHFFFAOYSA-N -1 1 427.874 2.080 50 30 IEEAMM CC(C)=NOc1nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)nc(N(C)C)n1 ZINC000000988746 555595409 /nfs/dbraw/zinc/59/54/09/555595409.db2.gz XCZKQGINBGGZBC-UHFFFAOYSA-N -1 1 427.874 2.080 50 30 IEEAMM CC(=O)c1c2c(c(O)c(C)c1O)[C@@]1(C)C(=CC(=O)C(=C(C)NCCCCC(=O)[O-])C1=O)O2 ZINC000253410276 569265745 /nfs/dbraw/zinc/26/57/45/569265745.db2.gz NDECAKZQMZKBRI-UUFSLDAJSA-N -1 1 443.452 2.413 50 30 biogenic IEEAMM COC(=O)c1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2c2ccc(OCC(=O)[O-])cc2)cc1 ZINC000008846463 569479099 /nfs/dbraw/zinc/47/90/99/569479099.db2.gz RERYRAGTLYWYFY-LJQANCHMSA-N -1 1 425.393 2.426 50 30 IEEAMM COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)ccc1OC(=O)c1ccccc1 ZINC000015857408 556558006 /nfs/dbraw/zinc/55/80/06/556558006.db2.gz SOZDYVYYARDEMD-XYHOIZSOSA-N -1 1 427.438 2.311 50 30 IEEAMM COc1cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)ccc1OC(=O)c1cccc(F)c1 ZINC000016115418 556583824 /nfs/dbraw/zinc/58/38/24/556583824.db2.gz BIXOMOGNXMNKEY-CPHRPENTSA-N -1 1 445.428 2.450 50 30 IEEAMM C=CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000098087071 557123481 /nfs/dbraw/zinc/12/34/81/557123481.db2.gz XYGXXCBBNLNNHK-UHFFFAOYSA-N -1 1 442.209 2.004 50 30 IEEAMM C=CCOc1c(I)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OCC ZINC000098087071 557123487 /nfs/dbraw/zinc/12/34/87/557123487.db2.gz XYGXXCBBNLNNHK-UHFFFAOYSA-N -1 1 442.209 2.004 50 30 IEEAMM C[C@@H]1C[C@@H](C)CN(C(=O)c2c[n-]c3ccc(S(=O)(=O)N(C)CCC#N)cc3c2=O)C1 ZINC000006296591 568882357 /nfs/dbraw/zinc/88/23/57/568882357.db2.gz JHPBHRPXXTWBEB-HUUCEWRRSA-N -1 1 430.530 2.180 50 30 IEEAMM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)c([O-])c1 ZINC000020309638 569359793 /nfs/dbraw/zinc/35/97/93/569359793.db2.gz VJIQMIYJLYSTED-IBGZPJMESA-N -1 1 441.440 2.449 50 30 IEEAMM O=C([O-])CN1C(=O)C(=O)C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000009356868 569525569 /nfs/dbraw/zinc/52/55/69/569525569.db2.gz LUAZUANTMXRDIM-IBOXJLQUSA-N -1 1 427.325 2.009 50 30 IEEAMM O=c1ccc2cc(S(=O)(=O)[N-]c3cccc(S(=O)(=O)N=C4CCCN4)c3)ccc2o1 ZINC000022903065 527488479 /nfs/dbraw/zinc/48/84/79/527488479.db2.gz QCHCGOPCPCDZHN-UHFFFAOYSA-N -1 1 447.494 2.064 50 30 IEEAMM COc1ccc(C(=O)Oc2cccc(/C=N/N=C3\NC(=O)C(CC(=O)[O-])S3)c2)cc1 ZINC000016115743 556584118 /nfs/dbraw/zinc/58/41/18/556584118.db2.gz HUXHLSUTNDIVAF-XYHOIZSOSA-N -1 1 427.438 2.311 50 30 IEEAMM CC#CC(=O)N1CCc2c(sc(S(=O)(=O)[N-]CC3CCCCC3)c2C(=O)OC)C1 ZINC000299782913 556695619 /nfs/dbraw/zinc/69/56/19/556695619.db2.gz WINDPLCMPFMXJL-UHFFFAOYSA-N -1 1 438.571 2.301 50 30 IEEAMM CCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(C#N)cc4)cc32)no1 ZINC000046145584 557043913 /nfs/dbraw/zinc/04/39/13/557043913.db2.gz JUQSMQYXMGWUPN-UHFFFAOYSA-N -1 1 439.453 2.230 50 30 IEEAMM CCCCCCCNC(=O)c1c[n-]c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000003045715 569438620 /nfs/dbraw/zinc/43/86/20/569438620.db2.gz UBMOCKAVTMYMHL-UHFFFAOYSA-N -1 1 435.546 2.249 50 30 IEEAMM C=CCNC(=O)[C@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2cccc(OC)c2)cc1 ZINC000021713006 518929048 /nfs/dbraw/zinc/92/90/48/518929048.db2.gz JMCNHEVPEHKEQA-HXUWFJFHSA-N -1 1 443.525 2.403 50 30 IEEAMM COc1ccc(C(=O)Oc2ccccc2/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1 ZINC000016115566 556583846 /nfs/dbraw/zinc/58/38/46/556583846.db2.gz QYPAWDJYSSILLL-XYHOIZSOSA-N -1 1 427.438 2.311 50 30 IEEAMM C=CCc1cc(C=C2C(=O)NC(=O)NC2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000002830458 557321916 /nfs/dbraw/zinc/32/19/16/557321916.db2.gz UXTNPNLYIOMMHB-UHFFFAOYSA-N -1 1 436.420 2.450 50 30 IEEAMM CCOc1c(Br)cc(/C=N/N=C2\NC(=O)C(CC(=O)[O-])S2)cc1OC ZINC000027551956 569272205 /nfs/dbraw/zinc/27/22/05/569272205.db2.gz WPMJTOORCCIACI-RGOWCBCBSA-N -1 1 430.280 2.253 50 30 IEEAMM