smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNC(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(C(C)C)cc3)cc2c1[O-] ZINC000020765304 518932614 /nfs/dbraw/zinc/93/26/14/518932614.db2.gz VUFVFIZSYUUYHU-UHFFFAOYSA-N -1 3 439.537 3.392 50 30 IGEAHM COC(=O)c1c(C)c(C(=O)N(C)C)sc1[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000008398074 556164813 /nfs/dbraw/zinc/16/48/13/556164813.db2.gz CIIBAPTXVLMPEM-UHFFFAOYSA-N -1 3 438.321 3.316 50 30 IGEAHM COc1ccc(N2C(=O)C[C@H](SC(=N)NN=Cc3c([O-])ccc4ccccc43)C2=O)cc1 ZINC000100501161 557411421 /nfs/dbraw/zinc/41/14/21/557411421.db2.gz KMEIVOPVFJBMTG-HMHIXTCJSA-N -1 3 448.504 3.478 50 30 IGEAHM COc1ccc([N-]S(=O)(=O)c2ccc(N3CC(=O)C(c4ccccc4)=C3N)cc2)cc1 ZINC000003169467 562932597 /nfs/dbraw/zinc/93/25/97/562932597.db2.gz HWLGVZQHRVRKSP-UHFFFAOYSA-N -1 3 435.505 3.213 50 30 IGEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NC=CCc3ccccc3)nc(N3CCOCC3)n2)cc1 ZINC000034870659 568738592 /nfs/dbraw/zinc/73/85/92/568738592.db2.gz SCCSZOMWPODGPX-UZYWZQQLSA-N -1 3 446.471 3.471 50 30 IGEAHM CC(C)Cn1c(=O)[n-]c(=O)c2c(C(=O)N[C@H](C)c3ccc(C#N)cc3)cc(C(C)C)nc21 ZINC000026133083 568858724 /nfs/dbraw/zinc/85/87/24/568858724.db2.gz YWANTBTZBUBLME-OAHLLOKOSA-N -1 3 433.512 3.227 50 30 IGEAHM CCOC(=O)c1sc([N-]C(=S)NC(=O)c2ccc3c(c2)OCCO3)c(C#N)c1C ZINC000010059505 569299221 /nfs/dbraw/zinc/29/92/21/569299221.db2.gz BNUVIDYXNUCYRS-UHFFFAOYSA-N -1 3 431.495 3.003 50 30 IGEAHM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2)cc1 ZINC000009089468 569500958 /nfs/dbraw/zinc/50/09/58/569500958.db2.gz QXKWCDNWFUXCDG-HXUWFJFHSA-N -1 3 434.473 3.117 50 30 IGEAHM CCOC(=O)C(=O)[N-]c1sc2c(c1C(=O)OCC)CC[C@](C#N)(c1ccccc1)C2 ZINC000023314528 520407073 /nfs/dbraw/zinc/40/70/73/520407073.db2.gz AOFXCZRTGDXDGJ-QFIPXVFZSA-N -1 3 426.494 3.377 50 30 IGEAHM O=C(CSc1nnc(NN=CC2=NCc3ccccc32)[n-]1)Nc1c(F)cccc1F ZINC000009695022 556306165 /nfs/dbraw/zinc/30/61/65/556306165.db2.gz UHAFPLCYWNDZHF-NUGSKGIGSA-N -1 3 427.440 3.214 50 30 IGEAHM C/C(=N\[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(NC(=O)c2ccco2)cc1 ZINC000012343278 556403707 /nfs/dbraw/zinc/40/37/07/556403707.db2.gz VBSRNSRTPOKNTP-FYJGNVAPSA-N -1 3 428.426 3.143 50 30 IGEAHM O=[N+]([O-])c1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCC3)n2)cc1 ZINC000032923237 556648214 /nfs/dbraw/zinc/64/82/14/556648214.db2.gz YPRFRYNIXRYWLR-BKUYFWCQSA-N -1 3 449.431 3.478 50 30 IGEAHM C=CCOC(=O)c1sc([N-]C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)nc1C ZINC000011916010 556673077 /nfs/dbraw/zinc/67/30/77/556673077.db2.gz HBBIDGCDFSADRC-UHFFFAOYSA-N -1 3 427.438 3.473 50 30 IGEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccccc2F)c([O-])c1 ZINC000020309744 557007248 /nfs/dbraw/zinc/00/72/48/557007248.db2.gz AEEBTKMVFJGEMW-FQEVSTJZSA-N -1 3 428.460 3.070 50 30 IGEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000020309906 569359840 /nfs/dbraw/zinc/35/98/40/569359840.db2.gz MXWOWJDJVOXGRW-HXUWFJFHSA-N -1 3 439.468 3.057 50 30 IGEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1cccc(F)c1 ZINC000020310167 569360036 /nfs/dbraw/zinc/36/00/36/569360036.db2.gz VRVJVRVIFPOKAO-OAQYLSRUSA-N -1 3 442.487 3.460 50 30 IGEAHM C=CCN(Cc1nc(=O)c2c(-c3ccccc3OC)csc2[n-]1)C[C@H](O)COC(C)C ZINC000036206603 518801878 /nfs/dbraw/zinc/80/18/78/518801878.db2.gz OFVBSYOUAHTEDI-INIZCTEOSA-N -1 3 443.569 3.434 50 30 IGEAHM COc1ccc(/C=C2\Oc3c(c(C)c(CN(C)C)c([O-])c3CN(C)C)C2=O)c(OC)c1 ZINC000011865248 556664323 /nfs/dbraw/zinc/66/43/23/556664323.db2.gz LZHYIPIBXSAJLQ-JMIUGGIZSA-N -1 3 426.513 3.457 50 30 IGEAHM Cc1cccc(N2C(=O)C3=C(C4C(=O)c5ccccc5C4=O)N[C@H](c4ccccn4)C3=C2[O-])c1 ZINC000215705218 557135017 /nfs/dbraw/zinc/13/50/17/557135017.db2.gz CASMQBRWXVWRAC-RZUBCFFCSA-N -1 3 449.466 3.173 50 30 IGEAHM Cc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1 ZINC000252626892 569203432 /nfs/dbraw/zinc/20/34/32/569203432.db2.gz RHTQQRVMANAFPE-UHFFFAOYSA-N -1 3 434.460 3.114 50 30 IGEAHM Cc1oc(C(=O)[N-]c2ccc(Cl)cc2C#N)cc1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000038489357 569463066 /nfs/dbraw/zinc/46/30/66/569463066.db2.gz WQHLMHBUQBWWON-TXEJJXNPSA-N -1 3 437.905 3.163 50 30 IGEAHM CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2cccc([O-])c2)c2nc3ccccc3nc21 ZINC000009361040 569525814 /nfs/dbraw/zinc/52/58/14/569525814.db2.gz AJWWHVLCRDGNIW-MZJWZYIUSA-N -1 3 446.511 3.299 50 30 IGEAHM COc1cc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000012349886 522968162 /nfs/dbraw/zinc/96/81/62/522968162.db2.gz GOZLRGJIUCCUTM-HXUWFJFHSA-N -1 3 445.475 3.215 50 30 IGEAHM COc1cc(NC(=N)Nc2nc(CSc3ccc(C)cc3)cc(=O)[n-]2)cc(OC)c1 ZINC000017027684 556653618 /nfs/dbraw/zinc/65/36/18/556653618.db2.gz CQQPDBMWVYDXHT-UHFFFAOYSA-N -1 3 425.514 3.446 50 30 IGEAHM CCOc1cc(/C=N/[O-])ccc1OCC#C[C@@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000002129693 569184277 /nfs/dbraw/zinc/18/42/77/569184277.db2.gz IUMMRDLSWMGRRM-VBYICHLGSA-N -1 3 438.480 3.242 50 30 IGEAHM Cc1cc2ncn(C[C@@H](NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)C3CC3)c2cc1C ZINC000079045731 569323077 /nfs/dbraw/zinc/32/30/77/569323077.db2.gz JSFRFBDEFWKOOR-JOCHJYFZSA-N -1 3 431.540 3.358 50 30 IGEAHM Cc1cc2ncn(C[C@H](NC(=O)CCc3c(C)[n-]c(=O)c(C#N)c3C)C3CC3)c2cc1C ZINC000079045724 569323161 /nfs/dbraw/zinc/32/31/61/569323161.db2.gz JSFRFBDEFWKOOR-QFIPXVFZSA-N -1 3 431.540 3.358 50 30 IGEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccc(F)cc2)c([O-])c1 ZINC000020309699 569359900 /nfs/dbraw/zinc/35/99/00/569359900.db2.gz OFWFQBGUTVTLLK-HXUWFJFHSA-N -1 3 428.460 3.070 50 30 IGEAHM CCOc1cc(/C=N/[O-])ccc1OCC#C[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C ZINC000009033425 569497148 /nfs/dbraw/zinc/49/71/48/569497148.db2.gz IUMMRDLSWMGRRM-MJDKSPQASA-N -1 3 438.480 3.242 50 30 IGEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)ccc2OCC(C)(C)C1=O ZINC000009170997 569509381 /nfs/dbraw/zinc/50/93/81/569509381.db2.gz KEYDMVFUOJHBCL-UHFFFAOYSA-N -1 3 443.525 3.383 50 30 IGEAHM C=CCN(Cc1nc(=O)c2c(-c3ccccc3OC)csc2[n-]1)C[C@@H](O)COC(C)C ZINC000036206602 518800682 /nfs/dbraw/zinc/80/06/82/518800682.db2.gz OFVBSYOUAHTEDI-MRXNPFEDSA-N -1 3 443.569 3.434 50 30 IGEAHM CCOC(=O)c1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N\N=C(/C)c3cccs3)S2)cc1 ZINC000013898122 556330312 /nfs/dbraw/zinc/33/03/12/556330312.db2.gz VGQORMLVZOSFTB-PLVXZXGYSA-N -1 3 444.538 3.265 50 30 IGEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1ccncc1 ZINC000020309107 557007164 /nfs/dbraw/zinc/00/71/64/557007164.db2.gz XSRNYRXQPBOJRN-OAQYLSRUSA-N -1 3 431.492 3.470 50 30 IGEAHM CCOC(=O)C(=O)[N-]c1sc2c(c1C(=O)OCC)CC[C@@](C#N)(c1ccccc1)C2 ZINC000023314531 557215043 /nfs/dbraw/zinc/21/50/43/557215043.db2.gz AOFXCZRTGDXDGJ-JOCHJYFZSA-N -1 3 426.494 3.377 50 30 IGEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1Cl ZINC000102546949 557349014 /nfs/dbraw/zinc/34/90/14/557349014.db2.gz SWZKQZPITQIYSF-UYTDBDHRSA-N -1 3 426.252 3.017 50 30 IGEAHM COc1cc(C=NNc2[n-]c(=O)nnc2C)ccc1OCc1ccc(Br)cc1 ZINC000003947127 568742073 /nfs/dbraw/zinc/74/20/73/568742073.db2.gz JKXQQKMKUHEOII-UFFVCSGVSA-N -1 3 444.289 3.269 50 30 IGEAHM N=C(NN=Cc1ccccc1[O-])S[C@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000004017524 568758506 /nfs/dbraw/zinc/75/85/06/568758506.db2.gz FMQJGTYUYIEKGC-LKKXKRCMSA-N -1 3 447.314 3.078 50 30 IGEAHM C=CCn1c(SCC(=O)N2CCN(c3ccccc3)CC2)nnc1-c1ccccc1[O-] ZINC000009234645 568818308 /nfs/dbraw/zinc/81/83/08/568818308.db2.gz ZLTWWKXFFPDDLK-UHFFFAOYSA-N -1 3 435.553 3.278 50 30 IGEAHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1cccc(C#Cc2cccs2)c1 ZINC000027861163 568864075 /nfs/dbraw/zinc/86/40/75/568864075.db2.gz JXEBPJWBSZZAQC-AWEZNQCLSA-N -1 3 429.523 3.058 50 30 IGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000012936826 568866202 /nfs/dbraw/zinc/86/62/02/568866202.db2.gz FCJYFBPRSHLDPG-UHFFFAOYSA-N -1 3 446.473 3.159 50 30 IGEAHM CCCCCNC(=O)c1c(N)n(/N=C/c2ccc(O)c([O-])c2)c2nc3ccccc3nc21 ZINC000002247352 569214634 /nfs/dbraw/zinc/21/46/34/569214634.db2.gz BZKLOYYWKZJKTB-LGJNPRDNSA-N -1 3 432.484 3.380 50 30 IGEAHM CCN(Cc1cc(Br)ccc1O)C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000078947481 569320439 /nfs/dbraw/zinc/32/04/39/569320439.db2.gz AWURAQOVQLIBSI-UHFFFAOYSA-N -1 3 432.318 3.313 50 30 IGEAHM Cc1oc(C(=O)[N-]c2ccc(Cl)cc2C#N)cc1S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000038489359 569463106 /nfs/dbraw/zinc/46/31/06/569463106.db2.gz WQHLMHBUQBWWON-VXGBXAGGSA-N -1 3 437.905 3.163 50 30 IGEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@H]1c1ccc(OCc2ccccc2)cc1 ZINC000057531412 518972809 /nfs/dbraw/zinc/97/28/09/518972809.db2.gz DMEBZLFXJNWFGN-FQEVSTJZSA-N -1 3 445.475 3.203 50 30 IGEAHM COc1cccc([C@@H]2[C@@H]3CN(Cc4ccccc4)CC=C3C(C(=O)[O-])=C(N)C2(C#N)C#N)c1 ZINC000022002401 524132802 /nfs/dbraw/zinc/13/28/02/524132802.db2.gz QNUKQZMVERXGNA-FYYLOGMGSA-N -1 3 440.503 3.182 50 30 IGEAHM COc1cccc([C@H]2[C@H]3CN(Cc4ccccc4)CC=C3C(C(=O)[O-])=C(N)C2(C#N)C#N)c1 ZINC000022002412 524187933 /nfs/dbraw/zinc/18/79/33/524187933.db2.gz QNUKQZMVERXGNA-GMAHTHKFSA-N -1 3 440.503 3.182 50 30 IGEAHM O=C(CCN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)N[O-] ZINC000020665156 526475817 /nfs/dbraw/zinc/47/58/17/526475817.db2.gz VTKCLBKUNONSSE-UHFFFAOYSA-N -1 3 447.738 3.189 50 30 IGEAHM COc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1I ZINC000001078214 555625205 /nfs/dbraw/zinc/62/52/05/555625205.db2.gz BIDXYAUXVVYIQY-UHFFFAOYSA-N -1 3 428.251 3.167 50 30 IGEAHM Nc1c(C(=O)NC2CCCC2)c2nc3ccccc3nc2n1/N=C/c1ccc(O)c([O-])c1 ZINC000004962903 557417568 /nfs/dbraw/zinc/41/75/68/557417568.db2.gz CKIGQNUZJRVHRG-BRJLIKDPSA-N -1 3 430.468 3.133 50 30 IGEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2cccc(Cl)c2)c([O-])c1 ZINC000020309602 569359777 /nfs/dbraw/zinc/35/97/77/569359777.db2.gz FAUXACYGAAKWGC-LJQANCHMSA-N -1 3 430.888 3.194 50 30 IGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000009717009 132238997 /nfs/dbraw/zinc/23/89/97/132238997.db2.gz XMVGZFAVHWLYLV-UHFFFAOYSA-N -1 3 432.446 3.164 50 30 IGEAHM COc1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(OC)c(F)c3)S2)cc1 ZINC000013942200 556339369 /nfs/dbraw/zinc/33/93/69/556339369.db2.gz UEEVZRJUSMLLGA-SAMQYFKISA-N -1 3 444.488 3.183 50 30 IGEAHM COc1ccc(OC)c(S(=O)(=O)[N-]/N=C(/c2ccccc2)c2ccc([N+](=O)[O-])cc2)c1 ZINC000019633553 556833714 /nfs/dbraw/zinc/83/37/14/556833714.db2.gz GBTOONHWUPHPHC-DQRAZIAOSA-N -1 3 441.465 3.343 50 30 IGEAHM CCOC(=O)CCc1c(C)nc(NC(=N)Nc2ccc(Oc3ccccc3)cc2)[n-]c1=O ZINC000019899167 556941479 /nfs/dbraw/zinc/94/14/79/556941479.db2.gz JDARYUBSEMUURA-UHFFFAOYSA-N -1 3 435.484 3.425 50 30 IGEAHM O=C(c1cccs1)C1=C([O-])C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102896047 557406295 /nfs/dbraw/zinc/40/62/95/557406295.db2.gz ZLNHEOYMXPWMHO-IBOXJLQUSA-N -1 3 442.320 3.486 50 30 IGEAHM CC(C)C(=O)C(C#N)=C([O-])C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000103503243 557437888 /nfs/dbraw/zinc/43/78/88/557437888.db2.gz WZWXDEOTCSYELS-CQSZACIVSA-N -1 3 430.448 3.040 50 30 IGEAHM CC(C)C([O-])=C(C#N)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000103503243 557437890 /nfs/dbraw/zinc/43/78/90/557437890.db2.gz WZWXDEOTCSYELS-CQSZACIVSA-N -1 3 430.448 3.040 50 30 IGEAHM O=C1CCCC2=C1[C@@H](c1ccc(-c3nc4ccccc4s3)o1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000009910255 569150491 /nfs/dbraw/zinc/15/04/91/569150491.db2.gz YEQDANLNZBGUIH-QGZVFWFLSA-N -1 3 432.461 3.497 50 30 IGEAHM N#Cc1nnc2ccnn2c1[N-]C(=O)c1ccc(COc2ccccc2Br)o1 ZINC000002797092 569421659 /nfs/dbraw/zinc/42/16/59/569421659.db2.gz CKHIVMAPYJFBRE-UHFFFAOYSA-N -1 3 439.229 3.183 50 30 IGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(-c2ccc3c(c2)OCCO3)cs1 ZINC000009052914 569498794 /nfs/dbraw/zinc/49/87/94/569498794.db2.gz AXDDXRVVFLBDMI-UHFFFAOYSA-N -1 3 436.493 3.329 50 30 IGEAHM C=CCOC(=O)c1sc2[n-]c(CN(Cc3ccccc3)C[C@H](C)O)nc(=O)c2c1C ZINC000036207351 518980882 /nfs/dbraw/zinc/98/08/82/518980882.db2.gz QKVNCLBQAVRJSF-AWEZNQCLSA-N -1 3 427.526 3.019 50 30 IGEAHM C=CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(F)cc2)cc1 ZINC000012379084 519045918 /nfs/dbraw/zinc/04/59/18/519045918.db2.gz UPGCDXJJHFSKMR-FUHIMQAGSA-N -1 3 438.377 3.494 50 30 IGEAHM C[C@@H]1CN(C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)C[C@H](C)O1 ZINC000013595416 524918317 /nfs/dbraw/zinc/91/83/17/524918317.db2.gz GKZJAMKQIIUKJK-PGNKNYKJSA-N -1 3 432.523 3.110 50 30 IGEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc(Cl)cc2)c([O-])c1 ZINC000020309598 557007251 /nfs/dbraw/zinc/00/72/51/557007251.db2.gz XWLFBEKVVQBFTB-LJQANCHMSA-N -1 3 430.888 3.194 50 30 IGEAHM C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(Br)cc1C)CC(=O)N2 ZINC000046074502 557030716 /nfs/dbraw/zinc/03/07/16/557030716.db2.gz WQSJIHPDZJGPFN-NSHDSACASA-N -1 3 449.330 3.183 50 30 IGEAHM C=CCOC(=O)C1=C(C)N(CC)C(=O)N[C@@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002776234 557131740 /nfs/dbraw/zinc/13/17/40/557131740.db2.gz FSPKXLKYQUWLIA-OAHLLOKOSA-N -1 3 425.279 3.253 50 30 IGEAHM CCO[C@H]1C2=C(C(=O)C(=O)C([C@H](C)COC(C)=O)=C2[O-])[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O ZINC000100058612 557239129 /nfs/dbraw/zinc/23/91/29/557239129.db2.gz LOWYEKXVYIFGTR-YDAARIHQSA-N -1 3 434.529 3.058 50 30 IGEAHM CCO[C@H]1C2=C(C(=O)C([O-])=C([C@H](C)COC(C)=O)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O ZINC000100058612 557239132 /nfs/dbraw/zinc/23/91/32/557239132.db2.gz LOWYEKXVYIFGTR-YDAARIHQSA-N -1 3 434.529 3.058 50 30 IGEAHM N=C(NN=Cc1ccccc1[O-])S[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1=O ZINC000102104298 557312434 /nfs/dbraw/zinc/31/24/34/557312434.db2.gz FMQJGTYUYIEKGC-SBUZPKSBSA-N -1 3 447.314 3.078 50 30 IGEAHM Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1N=Cc1cccc([O-])c1 ZINC000334158243 568750876 /nfs/dbraw/zinc/75/08/76/568750876.db2.gz AUAYORWHYQGMOD-ROQIVCHKSA-N -1 3 449.517 3.431 50 30 IGEAHM COc1ccc(/C=N/OCc2nc3ccccc3c(=O)n2/N=C/c2ccc(O)cc2[O-])cc1 ZINC000003614149 569455003 /nfs/dbraw/zinc/45/50/03/569455003.db2.gz DOGCCPCXUDWKAI-FBCBFZTJSA-N -1 3 444.447 3.249 50 30 IGEAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cccc([N+](=O)[O-])c3)nc(N3CCCC3)n2)cc1 ZINC000008872741 569480977 /nfs/dbraw/zinc/48/09/77/569480977.db2.gz WPNNLNVEILICRN-FYJGNVAPSA-N -1 3 449.431 3.478 50 30 IGEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000008964631 569491257 /nfs/dbraw/zinc/49/12/57/569491257.db2.gz ZEWZPYNKPVCLLK-HXUWFJFHSA-N -1 3 425.437 3.370 50 30 IGEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@H]2c2ccc(OC)cc2OC)cc1 ZINC000008964631 569491258 /nfs/dbraw/zinc/49/12/58/569491258.db2.gz ZEWZPYNKPVCLLK-HXUWFJFHSA-N -1 3 425.437 3.370 50 30 IGEAHM O=S(=O)(C=Cc1ccccc1)[N-]c1cccc(S(=O)(=O)N=C2CCCCCN2)c1 ZINC000013042046 527157673 /nfs/dbraw/zinc/15/76/73/527157673.db2.gz FDKYCLZMLPPJJO-FYWRMAATSA-N -1 3 433.555 3.350 50 30 IGEAHM O=S(=O)(N/N=C/c1ccc(O)cc1[O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000001048213 555611865 /nfs/dbraw/zinc/61/18/65/555611865.db2.gz JAIVFDXWBSAYLM-QPJQQBGISA-N -1 3 428.310 3.448 50 30 IGEAHM COc1ccc(NC(=O)[C@H]2CC(=O)[N-]/C(=N\N=C(/C)c3ccc(OC)c(F)c3)S2)cc1 ZINC000013942202 556339250 /nfs/dbraw/zinc/33/92/50/556339250.db2.gz UEEVZRJUSMLLGA-LLXCYVELSA-N -1 3 444.488 3.183 50 30 IGEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000020309879 557007255 /nfs/dbraw/zinc/00/72/55/557007255.db2.gz SNWTYXLDFVWVFR-HXUWFJFHSA-N -1 3 439.468 3.057 50 30 IGEAHM COc1cc2c(=O)[nH]c3c(-c4nc(-c5ccc(F)cc5)cs4)c([O-])cn3c2cc1OC ZINC000101238778 557264665 /nfs/dbraw/zinc/26/46/65/557264665.db2.gz WMZSCZGCVQXRFC-UHFFFAOYSA-N -1 3 437.452 3.468 50 30 IGEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1ccccc1F ZINC000020310113 569360076 /nfs/dbraw/zinc/36/00/76/569360076.db2.gz ORMSREJYUWICBH-NRFANRHFSA-N -1 3 442.487 3.460 50 30 IGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@@H](C)C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000032776263 556337306 /nfs/dbraw/zinc/33/73/06/556337306.db2.gz ZDSXIJBOSDWJMV-IBGZPJMESA-N -1 3 449.551 3.209 50 30 IGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc2c(s1)CN(Cc1ccccc1)CC2 ZINC000011765668 556654827 /nfs/dbraw/zinc/65/48/27/556654827.db2.gz ZCSKLOJOZFVEDK-UHFFFAOYSA-N -1 3 447.564 3.450 50 30 IGEAHM CC(=[NH+][N-]c1nnc(SCC(=O)NCc2ccc(Cl)cc2)[n-]1)c1ccc(N)cc1 ZINC000020159866 556993415 /nfs/dbraw/zinc/99/34/15/556993415.db2.gz MZYYEIKVBFZHJR-WYMPLXKRSA-N -1 3 429.937 3.285 50 30 IGEAHM COc1cccc(C(C)=NNc2nnc(SCC(=O)c3ccc4c(c3)OCO4)[n-]2)c1 ZINC000008782598 560210871 /nfs/dbraw/zinc/21/08/71/560210871.db2.gz SOMGSGOZQKRXPR-WSDLNYQXSA-N -1 3 425.470 3.353 50 30 biogenic,in-vitro IGEAHM COc1cccc(C(C)=[NH+][N-]c2nnc(SCC(=O)c3ccc4c(c3)OCO4)[n-]2)c1 ZINC000008782598 560210872 /nfs/dbraw/zinc/21/08/72/560210872.db2.gz SOMGSGOZQKRXPR-WSDLNYQXSA-N -1 3 425.470 3.353 50 30 biogenic,in-vitro IGEAHM COc1cc2[nH]c3c(ncn(/N=C/c4cc(Br)ccc4[O-])c3=O)c2cc1OC ZINC000002413471 569301113 /nfs/dbraw/zinc/30/11/13/569301113.db2.gz PYUBFCQYKLJACH-GZIVZEMBSA-N -1 3 443.257 3.245 50 30 IGEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1ccc(F)cc1 ZINC000020310183 569360113 /nfs/dbraw/zinc/36/01/13/569360113.db2.gz DRHFJCBEQIWHLX-NRFANRHFSA-N -1 3 442.487 3.460 50 30 IGEAHM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2)cc1 ZINC000009089469 569500948 /nfs/dbraw/zinc/50/09/48/569500948.db2.gz QXKWCDNWFUXCDG-FQEVSTJZSA-N -1 3 434.473 3.117 50 30 IGEAHM N#Cc1cccnc1N1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[n-]2)CC1 ZINC000008724394 132292026 /nfs/dbraw/zinc/29/20/26/132292026.db2.gz UZMRQMSPJYCSJR-UHFFFAOYSA-N -1 3 434.550 3.302 50 30 IGEAHM C=CCN1C(=O)[C@@]([N-]S(=O)(=O)c2ccc(C)cc2)(C(F)(F)F)N=C1c1ccccc1 ZINC000012461846 518843747 /nfs/dbraw/zinc/84/37/47/518843747.db2.gz BVOXNPHADMEHAO-LJQANCHMSA-N -1 3 437.443 3.007 50 30 IGEAHM C=CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2ccc(F)cc2)cc1 ZINC000012379086 519045679 /nfs/dbraw/zinc/04/56/79/519045679.db2.gz UPGCDXJJHFSKMR-ABSDTBQOSA-N -1 3 438.377 3.494 50 30 IGEAHM C=CCn1c(S[C@@H](C)C(=O)c2ccc([N-]S(C)(=O)=O)cc2)nc2sccc2c1=O ZINC000012556976 519253670 /nfs/dbraw/zinc/25/36/70/519253670.db2.gz MJGIJWCNDRASNT-LBPRGKRZSA-N -1 3 449.579 3.379 50 30 IGEAHM CCOC(=O)C(=N[N-]c1ccccc1Cl)C(=O)CSc1nnc(C(F)(F)F)n1C ZINC000013469612 520396750 /nfs/dbraw/zinc/39/67/50/520396750.db2.gz XYCFOQIEOLWTPD-UUYOSTAYSA-N -1 3 449.842 3.180 50 30 IGEAHM COc1cccc(/C=C2\Oc3c(c(C)c(CN(C)C)c([O-])c3CN(C)C)C2=O)c1OC ZINC000011865250 556664441 /nfs/dbraw/zinc/66/44/41/556664441.db2.gz LGHANZOPMRUFPP-ODLFYWEKSA-N -1 3 426.513 3.457 50 30 IGEAHM COc1ccc(Br)cc1CN(C)C(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000017957720 557130451 /nfs/dbraw/zinc/13/04/51/557130451.db2.gz OPIYEYALGMPGOG-UHFFFAOYSA-N -1 3 432.318 3.226 50 30 IGEAHM COc1cc([C@@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1[O-] ZINC000025584523 557217632 /nfs/dbraw/zinc/21/76/32/557217632.db2.gz NJFUTNDTTYTGEJ-AWEZNQCLSA-N -1 3 442.253 3.003 50 30 IGEAHM COc1cc([C@@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc(OC)c1O ZINC000018195760 557247964 /nfs/dbraw/zinc/24/79/64/557247964.db2.gz KHFJCPHFJMJARK-IBGZPJMESA-N -1 3 433.464 3.453 50 30 IGEAHM C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(F)cc2)cc1 ZINC000008915367 568817624 /nfs/dbraw/zinc/81/76/24/568817624.db2.gz UPGCDXJJHFSKMR-UWVAXJGDSA-N -1 3 438.377 3.494 50 30 IGEAHM Cc1oc(C(=O)[N-]c2ccc(Cl)cc2C#N)cc1S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000038489361 569463094 /nfs/dbraw/zinc/46/30/94/569463094.db2.gz WQHLMHBUQBWWON-RYUDHWBXSA-N -1 3 437.905 3.163 50 30 IGEAHM COC(=O)/C(=N\[N-]c1ccc([N+](=O)[O-])cc1)Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000009317509 569522347 /nfs/dbraw/zinc/52/23/47/569522347.db2.gz VCWHAXRRYTVDPE-OQKWZONESA-N -1 3 442.457 3.090 50 30 IGEAHM COc1cccc([C@H]2[C@@H]3CN(Cc4ccccc4)CC=C3C(C(=O)[O-])=C(N)C2(C#N)C#N)c1 ZINC000020477648 524189332 /nfs/dbraw/zinc/18/93/32/524189332.db2.gz QNUKQZMVERXGNA-GGAORHGYSA-N -1 3 440.503 3.182 50 30 IGEAHM N#CCCN1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)c4ccccc4)ccc32)CC1 ZINC000036359696 526460849 /nfs/dbraw/zinc/46/08/49/526460849.db2.gz RUUUNMIYYOCAGN-JOCHJYFZSA-N -1 3 431.496 3.077 50 30 IGEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1Cl ZINC000009424649 556289599 /nfs/dbraw/zinc/28/95/99/556289599.db2.gz HPDLCLUFXQWEBG-INIZCTEOSA-N -1 3 426.252 3.174 50 30 IGEAHM CC(=[NH+][N-]c1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)[n-]1)c1ccc(F)cc1 ZINC000020159907 556993422 /nfs/dbraw/zinc/99/34/22/556993422.db2.gz GLNCDAQLADGBOW-FOKLQQMPSA-N -1 3 428.449 3.239 50 30 IGEAHM O=C1c2ccccc2C2=C1[C@H](c1ccc(F)c(Br)c1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018201204 557249653 /nfs/dbraw/zinc/24/96/53/557249653.db2.gz XBGBOYJIUKFYKC-ZDUSSCGKSA-N -1 3 440.228 3.130 50 30 IGEAHM Cc1sc([N-]C(=S)NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C#N)c1C ZINC000014271467 557332020 /nfs/dbraw/zinc/33/20/20/557332020.db2.gz CNVCDUBQDCHJRX-UHFFFAOYSA-N -1 3 445.526 3.108 50 30 IGEAHM Cc1cccc(N2C(=O)C3=C(C4C(=O)c5ccccc5C4=O)N[C@H](c4ccccn4)C3=C2[O-])c1 ZINC000239284783 557843526 /nfs/dbraw/zinc/84/35/26/557843526.db2.gz CASMQBRWXVWRAC-JAXLGGSGSA-N -1 3 449.466 3.173 50 30 IGEAHM COc1cc2c(cc1OC)C1=NN[C@]([O-])(C(F)(F)C(F)(F)C(F)(F)F)N1C(C)(C)C2 ZINC000003668385 560189306 /nfs/dbraw/zinc/18/93/06/560189306.db2.gz KKNLJPNGKFIUCA-QGZVFWFLSA-N -1 3 445.335 3.084 50 30 biogenic,in-vitro IGEAHM COc1cccc([C@@H]2[C@H]3CN(Cc4ccccc4)CC=C3C(C(=O)[O-])=C(N)C2(C#N)C#N)c1 ZINC000022002407 524134405 /nfs/dbraw/zinc/13/44/05/524134405.db2.gz QNUKQZMVERXGNA-JTHBVZDNSA-N -1 3 440.503 3.182 50 30 IGEAHM O=S(=O)(N/N=C/c1cc(Br)ccc1[O-])c1ccc(Br)cc1 ZINC000000695308 555542671 /nfs/dbraw/zinc/54/26/71/555542671.db2.gz VBMDDUSRHWSESQ-LZYBPNLTSA-N -1 3 434.109 3.230 50 30 IGEAHM CC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)[N-]c3cccc(C#N)c3)cc21 ZINC000033129772 556869193 /nfs/dbraw/zinc/86/91/93/556869193.db2.gz KYURNSXLLFKWQJ-UHFFFAOYSA-N -1 3 438.553 3.079 50 30 IGEAHM C=CCOC(=O)C1=C(C)N(CC)C(=O)N[C@H]1c1cc(Br)c([O-])c(OC)c1 ZINC000002776235 557129867 /nfs/dbraw/zinc/12/98/67/557129867.db2.gz FSPKXLKYQUWLIA-HNNXBMFYSA-N -1 3 425.279 3.253 50 30 IGEAHM COc1cccc(C=NNc2[n-]c(=O)nnc2C)c1OCc1ccc(Br)cc1 ZINC000096319309 557199374 /nfs/dbraw/zinc/19/93/74/557199374.db2.gz JDYPBKOARUYKEK-FBHDLOMBSA-N -1 3 444.289 3.269 50 30 IGEAHM COc1ccccc1-c1nc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)n[n-]1 ZINC000040154204 524277663 /nfs/dbraw/zinc/27/76/63/524277663.db2.gz MUQSIYURVZRIQQ-OAHLLOKOSA-N -1 3 441.513 3.169 50 30 IGEAHM O=S(=O)(C=Cc1ccccc1)[N-]c1ccc(S(=O)(=O)N=C2CCCCCN2)cc1 ZINC000013040784 527157595 /nfs/dbraw/zinc/15/75/95/527157595.db2.gz PIJNIMNIDVGASR-JQIJEIRASA-N -1 3 433.555 3.350 50 30 IGEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1ccncc1 ZINC000020309105 557007258 /nfs/dbraw/zinc/00/72/58/557007258.db2.gz XSRNYRXQPBOJRN-NRFANRHFSA-N -1 3 431.492 3.470 50 30 IGEAHM COc1cc([C@H]2c3c([n-]n(-c4ccccc4)c3=O)NC3=C2C(=O)CCC3)cc(OC)c1O ZINC000018195758 557248028 /nfs/dbraw/zinc/24/80/28/557248028.db2.gz KHFJCPHFJMJARK-LJQANCHMSA-N -1 3 433.464 3.453 50 30 IGEAHM O=C(CCCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(Br)cc1)N[O-] ZINC000020665174 526431887 /nfs/dbraw/zinc/43/18/87/526431887.db2.gz AGEQTOCTRUSNGZ-UHFFFAOYSA-N -1 3 445.310 3.065 50 30 IGEAHM COc1c([O-])ccc([C@H]2NC(=O)N(CCc3ccccc3)C(C)=C2C(C)=O)c1[N+](=O)[O-] ZINC000001130793 555644252 /nfs/dbraw/zinc/64/42/52/555644252.db2.gz LFJSPHZOWJCYCI-LJQANCHMSA-N -1 3 425.441 3.481 50 30 IGEAHM CCOC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)[N-]/C(=N\N=C(/C)c3cccs3)S2)cc1 ZINC000013898119 556330226 /nfs/dbraw/zinc/33/02/26/556330226.db2.gz VGQORMLVZOSFTB-PDYUXYPTSA-N -1 3 444.538 3.265 50 30 IGEAHM COc1ccc(OC)c(NC(=O)CSc2nnc(NN=Cc3ccc(F)cc3)[n-]2)c1 ZINC000020228951 557001329 /nfs/dbraw/zinc/00/13/29/557001329.db2.gz OPEAEABPUXBQQZ-UFFVCSGVSA-N -1 3 430.465 3.138 50 30 IGEAHM COc1ccc(OC)c(NC(=O)CSc2nnc([N-][NH+]=Cc3ccc(F)cc3)[n-]2)c1 ZINC000020228951 557001330 /nfs/dbraw/zinc/00/13/30/557001330.db2.gz OPEAEABPUXBQQZ-UFFVCSGVSA-N -1 3 430.465 3.138 50 30 IGEAHM O=C1c2ccccc2C2=C1[C@@H](c1ccc(F)c(Br)c1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018201206 557249746 /nfs/dbraw/zinc/24/97/46/557249746.db2.gz XBGBOYJIUKFYKC-CYBMUJFWSA-N -1 3 440.228 3.130 50 30 IGEAHM C=CCN(C(=O)CSc1nc([O-])cn1C(C)=O)c1nc(C)c(-c2ccccc2)s1 ZINC000003310815 562934060 /nfs/dbraw/zinc/93/40/60/562934060.db2.gz RIRFWBYBUNDBHY-UHFFFAOYSA-N -1 3 428.539 3.115 50 30 IGEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1ccc(F)cc1 ZINC000020310186 569359983 /nfs/dbraw/zinc/35/99/83/569359983.db2.gz DRHFJCBEQIWHLX-OAQYLSRUSA-N -1 3 442.487 3.460 50 30 IGEAHM COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C([O-])=C(C(=O)C3CC3)[C@@H]2c2ccccc2C)c1 ZINC000058306447 521818030 /nfs/dbraw/zinc/81/80/30/521818030.db2.gz ACLUAXJMFMADST-FQEVSTJZSA-N -1 3 449.459 3.447 50 30 IGEAHM COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(=O)C(=C([O-])C3CC3)[C@@H]2c2ccccc2C)c1 ZINC000058306447 521818037 /nfs/dbraw/zinc/81/80/37/521818037.db2.gz ACLUAXJMFMADST-FQEVSTJZSA-N -1 3 449.459 3.447 50 30 IGEAHM COc1cc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ZINC000012349895 522936185 /nfs/dbraw/zinc/93/61/85/522936185.db2.gz GOZLRGJIUCCUTM-FQEVSTJZSA-N -1 3 445.475 3.215 50 30 IGEAHM COc1ccccc1-c1nc(NC(=O)CN2C=Cc3cc(OC)c(OC)cc3CC2=O)n[n-]1 ZINC000095477687 524276011 /nfs/dbraw/zinc/27/60/11/524276011.db2.gz PRFXJGNAMZTPHA-UHFFFAOYSA-N -1 3 449.467 3.141 50 30 IGEAHM Cn1c(=O)cc(Sc2nc(Cl)ccc2/N=C/c2ccc(Cl)cc2[O-])n(C)c1=O ZINC000002239887 555761254 /nfs/dbraw/zinc/76/12/54/555761254.db2.gz FDPAQKXBAPAERP-ZVBGSRNCSA-N -1 3 437.308 3.393 50 30 IGEAHM CC(C)OCCCNC(=O)c1c(N)n(/N=C/c2ccccc2[O-])c2nc3ccccc3nc21 ZINC000002396054 555775511 /nfs/dbraw/zinc/77/55/11/555775511.db2.gz IYIYKOVXJUTGOQ-MZJWZYIUSA-N -1 3 446.511 3.299 50 30 IGEAHM O=C1c2ccccc2C2=C1[C@H](c1ccc(OC(F)(F)F)cc1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018201235 557249610 /nfs/dbraw/zinc/24/96/10/557249610.db2.gz RDBBJGJACNJIKZ-ZDUSSCGKSA-N -1 3 427.338 3.127 50 30 IGEAHM CC(C)Cn1c(=O)[n-]c(=O)c2c(C(=O)N[C@@H](C)c3ccc(C#N)cc3)cc(C(C)C)nc21 ZINC000026133079 568858676 /nfs/dbraw/zinc/85/86/76/568858676.db2.gz YWANTBTZBUBLME-HNNXBMFYSA-N -1 3 433.512 3.227 50 30 IGEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc(Cl)c2)c([O-])c1 ZINC000020309605 569359772 /nfs/dbraw/zinc/35/97/72/569359772.db2.gz FAUXACYGAAKWGC-IBGZPJMESA-N -1 3 430.888 3.194 50 30 IGEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1cccs1 ZINC000020310191 569360045 /nfs/dbraw/zinc/36/00/45/569360045.db2.gz LQNZGFSFKSGTPK-LJQANCHMSA-N -1 3 430.526 3.382 50 30 IGEAHM CCN(CC)C(=O)c1sc([N-]C(=O)c2nn(C)c(C)c2Br)c(C#N)c1C ZINC000002781986 569421030 /nfs/dbraw/zinc/42/10/30/569421030.db2.gz WLPYBTIYUOQYJO-UHFFFAOYSA-N -1 3 438.351 3.467 50 30 IGEAHM [O-]c1ccc(Cl)cc1CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1 ZINC000008575270 569584327 /nfs/dbraw/zinc/58/43/27/569584327.db2.gz AIFVBVZQZVVLEJ-LPYMAVHISA-N -1 3 425.880 3.257 50 30 IGEAHM COc1ccccc1-c1nc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)n[n-]1 ZINC000040154205 524276960 /nfs/dbraw/zinc/27/69/60/524276960.db2.gz MUQSIYURVZRIQQ-HNNXBMFYSA-N -1 3 441.513 3.169 50 30 IGEAHM CC(N=Nc1nc([N-]c2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1)c1ccccc1 ZINC000014920607 556458706 /nfs/dbraw/zinc/45/87/06/556458706.db2.gz VDSSQTUCLKMHAC-CVKSISIWSA-N -1 3 434.460 3.196 50 30 IGEAHM N#Cc1ccc(CN2CCN(Cc3nc(=O)c4c(-c5ccco5)csc4[n-]3)CC2)cc1 ZINC000022919680 556339105 /nfs/dbraw/zinc/33/91/05/556339105.db2.gz LPSYXIDAVHYTTD-UHFFFAOYSA-N -1 3 431.521 3.434 50 30 IGEAHM CC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)[N-]c3ccc(C#N)cc3)cc21 ZINC000033129765 556868897 /nfs/dbraw/zinc/86/88/97/556868897.db2.gz QLRXSGBHRXMUPM-UHFFFAOYSA-N -1 3 438.553 3.079 50 30 IGEAHM COc1cc([C@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)C ZINC000000804421 557224298 /nfs/dbraw/zinc/22/42/98/557224298.db2.gz ZBGQVPAFBNNKIG-QGZVFWFLSA-N -1 3 425.485 3.060 50 30 IGEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2ccncc2)cc(OC)c1OC ZINC000018198583 557250450 /nfs/dbraw/zinc/25/04/50/557250450.db2.gz QGNRJRTYUAOBNI-DJJJIMSYSA-N -1 3 448.479 3.494 50 30 IGEAHM COc1ccc([N-]S(=O)(=O)c2cccc(N3CC(=O)C(c4ccccc4)=C3N)c2)cc1 ZINC000008685604 562962562 /nfs/dbraw/zinc/96/25/62/562962562.db2.gz QIFWLYCXWQOAQE-UHFFFAOYSA-N -1 3 435.505 3.213 50 30 IGEAHM C=CCN1C(=O)[C@]([N-]S(=O)(=O)c2ccc(C)cc2)(C(F)(F)F)N=C1c1ccccc1 ZINC000019939445 568855541 /nfs/dbraw/zinc/85/55/41/568855541.db2.gz BVOXNPHADMEHAO-IBGZPJMESA-N -1 3 437.443 3.007 50 30 IGEAHM COC(=O)c1sc([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC)c1C ZINC000013953861 569157451 /nfs/dbraw/zinc/15/74/51/569157451.db2.gz ZUENFJOFDSXRKF-UHFFFAOYSA-N -1 3 425.278 3.401 50 30 IGEAHM C=CCc1cc(OC)cc(CN2CCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c1[O-] ZINC000089614411 569159822 /nfs/dbraw/zinc/15/98/22/569159822.db2.gz XXRVBSRDTBVQMG-UHFFFAOYSA-N -1 3 430.570 3.253 50 30 IGEAHM COc1ccc(-n2c(O)cc(SC(N)=NN=Cc3c([O-])ccc4ccccc43)c2O)cc1 ZINC000002071367 569176995 /nfs/dbraw/zinc/17/69/95/569176995.db2.gz KMEIVOPVFJBMTG-FQEVSTJZSA-N -1 3 448.504 3.268 50 30 IGEAHM C=CCC[C@@H](O)CN(C)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1 ZINC000036207755 518713233 /nfs/dbraw/zinc/71/32/33/518713233.db2.gz SUTXJNXPNSFBHV-OAHLLOKOSA-N -1 3 429.542 3.428 50 30 IGEAHM C=CCn1c(S[C@H](C)C(=O)c2ccc([N-]S(C)(=O)=O)cc2)nc2sccc2c1=O ZINC000012556975 519257824 /nfs/dbraw/zinc/25/78/24/519257824.db2.gz MJGIJWCNDRASNT-GFCCVEGCSA-N -1 3 449.579 3.379 50 30 IGEAHM CSC(=Nc1cccc(S(=O)(=O)N2CCCC2)c1)[N-]S(=O)(=O)c1cccs1 ZINC000013165658 525286281 /nfs/dbraw/zinc/28/62/81/525286281.db2.gz DEFMLVJRDIWGRD-UHFFFAOYSA-N -1 3 445.613 3.052 50 30 IGEAHM Cc1cccc(N2C(=O)C3=C(C4C(=O)c5ccccc5C4=O)N[C@@H](c4ccccn4)C3=C2[O-])c1 ZINC000001046277 555610931 /nfs/dbraw/zinc/61/09/31/555610931.db2.gz CASMQBRWXVWRAC-URVUXULASA-N -1 3 449.466 3.173 50 30 IGEAHM CC(C)CCNC(=O)c1c(N)n(/N=C/c2ccc(O)c([O-])c2)c2nc3ccccc3nc12 ZINC000004964810 557418602 /nfs/dbraw/zinc/41/86/02/557418602.db2.gz ZGBLVRRCIKDNAZ-RPPGKUMJSA-N -1 3 432.484 3.236 50 30 IGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)N(C)CC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000013095882 562984322 /nfs/dbraw/zinc/98/43/22/562984322.db2.gz ROMXSHVTPLXZNQ-UHFFFAOYSA-N -1 3 435.311 3.200 50 30 IGEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@H]1c1cccnc1 ZINC000020309112 569359601 /nfs/dbraw/zinc/35/96/01/569359601.db2.gz FCKQSFAVEIBXMH-OAQYLSRUSA-N -1 3 431.492 3.470 50 30 IGEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)ccc2OCC(C)(C)C1=O ZINC000009171050 569509355 /nfs/dbraw/zinc/50/93/55/569509355.db2.gz WPSXFZKOQKMIDV-UHFFFAOYSA-N -1 3 446.525 3.442 50 30 IGEAHM O=C(CSc1nnc([N-][NH+]=Cc2c[nH]c3ccccc23)[n-]1)Nc1ccc2c(c1)OCO2 ZINC000020608379 527049775 /nfs/dbraw/zinc/04/97/75/527049775.db2.gz QTKDFMPHVPFLHM-LSFURLLWSA-N -1 3 435.469 3.192 50 30 IGEAHM O=C(CSc1nnc(NN=Cc2c[nH]c3ccccc23)[n-]1)Nc1ccc2c(c1)OCO2 ZINC000020608379 527049776 /nfs/dbraw/zinc/04/97/76/527049776.db2.gz QTKDFMPHVPFLHM-LSFURLLWSA-N -1 3 435.469 3.192 50 30 IGEAHM COc1c([O-])ccc([C@@H]2NC(=O)N(CCc3ccccc3)C(C)=C2C(C)=O)c1[N+](=O)[O-] ZINC000001130795 555644226 /nfs/dbraw/zinc/64/42/26/555644226.db2.gz LFJSPHZOWJCYCI-IBGZPJMESA-N -1 3 425.441 3.481 50 30 IGEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1Cl ZINC000102546956 557349035 /nfs/dbraw/zinc/34/90/35/557349035.db2.gz SWZKQZPITQIYSF-IBOXJLQUSA-N -1 3 426.252 3.017 50 30 IGEAHM COc1cccc(C=NNc2[n-]c(=O)nnc2C)c1OCc1ccc(Br)cc1 ZINC000006143384 568845636 /nfs/dbraw/zinc/84/56/36/568845636.db2.gz JDYPBKOARUYKEK-UFFVCSGVSA-N -1 3 444.289 3.269 50 30 IGEAHM COc1cc(C=N[O-])cc(I)c1OCC(=O)Nc1ccc(C)cc1 ZINC000252596359 569193300 /nfs/dbraw/zinc/19/33/00/569193300.db2.gz CIPVMIODCBVOKJ-UHFFFAOYSA-N -1 3 440.237 3.434 50 30 IGEAHM CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(C)=O)[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000008964632 569491236 /nfs/dbraw/zinc/49/12/36/569491236.db2.gz ZEWZPYNKPVCLLK-FQEVSTJZSA-N -1 3 425.437 3.370 50 30 IGEAHM CCOC(=O)c1ccc(N2C(=O)C(=O)C(=C(C)[O-])[C@@H]2c2ccc(OC)cc2OC)cc1 ZINC000008964632 569491237 /nfs/dbraw/zinc/49/12/37/569491237.db2.gz ZEWZPYNKPVCLLK-FQEVSTJZSA-N -1 3 425.437 3.370 50 30 IGEAHM COc1cc(/C=N/[O-])cc(I)c1OCC(=O)Nc1ccc(C)cc1 ZINC000000668869 555529927 /nfs/dbraw/zinc/52/99/27/555529927.db2.gz CIPVMIODCBVOKJ-DJKKODMXSA-N -1 3 440.237 3.434 50 30 IGEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc(Cl)cc2)c([O-])c1 ZINC000020309600 557007243 /nfs/dbraw/zinc/00/72/43/557007243.db2.gz XWLFBEKVVQBFTB-IBGZPJMESA-N -1 3 430.888 3.194 50 30 IGEAHM CC(C)C(=O)C(C#N)=C([O-])C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000103503244 557437854 /nfs/dbraw/zinc/43/78/54/557437854.db2.gz WZWXDEOTCSYELS-AWEZNQCLSA-N -1 3 430.448 3.040 50 30 IGEAHM CC(C)C([O-])=C(C#N)C(=O)C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000103503244 557437856 /nfs/dbraw/zinc/43/78/56/557437856.db2.gz WZWXDEOTCSYELS-AWEZNQCLSA-N -1 3 430.448 3.040 50 30 IGEAHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O ZINC000005981444 568739921 /nfs/dbraw/zinc/73/99/21/568739921.db2.gz AVFZXEQZNCBPIC-KRWDZBQOSA-N -1 3 441.468 3.441 50 30 IGEAHM C[C@@H](OC(=O)c1cc([O-])cc(C#N)c1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000225411281 569299077 /nfs/dbraw/zinc/29/90/77/569299077.db2.gz NFFYJXJQBFYKQW-CYBMUJFWSA-N -1 3 440.411 3.223 50 30 IGEAHM C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[n-]c(=O)c2[C@@H]1c1ccc(OCc2ccccc2)cc1 ZINC000057531413 518972017 /nfs/dbraw/zinc/97/20/17/518972017.db2.gz DMEBZLFXJNWFGN-HXUWFJFHSA-N -1 3 445.475 3.203 50 30 IGEAHM C=CCOC(=O)c1sc2[n-]c(CN(Cc3ccccc3)C[C@@H](C)O)nc(=O)c2c1C ZINC000036207350 518982334 /nfs/dbraw/zinc/98/23/34/518982334.db2.gz QKVNCLBQAVRJSF-CQSZACIVSA-N -1 3 427.526 3.019 50 30 IGEAHM Cc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCOCC3)n2)cc1 ZINC000008872674 525963876 /nfs/dbraw/zinc/96/38/76/525963876.db2.gz RHTQQRVMANAFPE-HYARGMPZSA-N -1 3 434.460 3.114 50 30 IGEAHM N#CC1=C([O-])NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=NC12CCCC2 ZINC000095483269 526511540 /nfs/dbraw/zinc/51/15/40/526511540.db2.gz GBYPIHNNMMYBDO-QFIPXVFZSA-N -1 3 427.552 3.332 50 30 IGEAHM O=C1c2ccccc2S(=O)(=O)C(c2ccccc2)=C1Cc1ccc(-c2nnn[n-]2)cc1 ZINC000005984842 556071426 /nfs/dbraw/zinc/07/14/26/556071426.db2.gz PEDWPVOATIXJFJ-UHFFFAOYSA-N -1 3 428.473 3.491 50 30 IGEAHM O=C1c2ccccc2S(=O)(=O)C(c2ccccc2)=C1Cc1ccc(-c2nn[n-]n2)cc1 ZINC000005984842 556071429 /nfs/dbraw/zinc/07/14/29/556071429.db2.gz PEDWPVOATIXJFJ-UHFFFAOYSA-N -1 3 428.473 3.491 50 30 IGEAHM COc1ccc(/C=C2\Oc3c(c(C)c(CN(C)C)c([O-])c3CN(C)C)C2=O)cc1OC ZINC000011865249 556664389 /nfs/dbraw/zinc/66/43/89/556664389.db2.gz BOQRIHHIZLIZBI-JAIQZWGSSA-N -1 3 426.513 3.457 50 30 IGEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2ccccc2F)c([O-])c1 ZINC000020309742 557007208 /nfs/dbraw/zinc/00/72/08/557007208.db2.gz AEEBTKMVFJGEMW-HXUWFJFHSA-N -1 3 428.460 3.070 50 30 IGEAHM C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2ccc(F)cc2)cc1 ZINC000008915369 568817492 /nfs/dbraw/zinc/81/74/92/568817492.db2.gz UPGCDXJJHFSKMR-ZWOKBUDYSA-N -1 3 438.377 3.494 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COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(=O)C(=C([O-])C3CC3)[C@H]2c2ccccc2C)c1 ZINC000058306446 521817848 /nfs/dbraw/zinc/81/78/48/521817848.db2.gz ACLUAXJMFMADST-HXUWFJFHSA-N -1 3 449.459 3.447 50 30 IGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2C[C@H](C)C[C@@H](C)C2)cs1 ZINC000032885686 556510142 /nfs/dbraw/zinc/51/01/42/556510142.db2.gz SKABEVFUWAKKQZ-ZIAGYGMSSA-N -1 3 427.574 3.369 50 30 IGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2C[C@@H](C)C[C@H](C)C2)cs1 ZINC000032885688 556510226 /nfs/dbraw/zinc/51/02/26/556510226.db2.gz SKABEVFUWAKKQZ-KBPBESRZSA-N -1 3 427.574 3.369 50 30 IGEAHM COc1cc([C@H]2NC(=O)NC3=C2C(=O)CC(C)(C)C3)cc(I)c1[O-] ZINC000025584529 557217711 /nfs/dbraw/zinc/21/77/11/557217711.db2.gz NJFUTNDTTYTGEJ-CQSZACIVSA-N -1 3 442.253 3.003 50 30 IGEAHM Nc1c(S(=O)(=O)c2cccs2)c2nc3ccccc3nc2n1N=Cc1ccccc1[O-] ZINC000334158147 568750817 /nfs/dbraw/zinc/75/08/17/568750817.db2.gz TWSCSAKHOAMFSW-UHFFFAOYSA-N -1 3 449.517 3.431 50 30 IGEAHM Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1N=Cc1ccccc1[O-] ZINC000334158470 568750874 /nfs/dbraw/zinc/75/08/74/568750874.db2.gz PTZJHXLOVJPDGX-UHFFFAOYSA-N -1 3 443.488 3.369 50 30 IGEAHM O=S(=O)(NN=Cc1cc(Br)ccc1[O-])c1ccc(Br)cc1 ZINC000252630525 569204092 /nfs/dbraw/zinc/20/40/92/569204092.db2.gz VBMDDUSRHWSESQ-UHFFFAOYSA-N -1 3 434.109 3.230 50 30 IGEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@H]1c1ccccc1F ZINC000020310116 569359961 /nfs/dbraw/zinc/35/99/61/569359961.db2.gz ORMSREJYUWICBH-OAQYLSRUSA-N -1 3 442.487 3.460 50 30 IGEAHM C=CCn1c(=O)c2ccc(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)cc2[n-]c1=S ZINC000012744677 519198248 /nfs/dbraw/zinc/19/82/48/519198248.db2.gz DRNFPPRQWUBDJP-NRFANRHFSA-N -1 3 434.565 3.438 50 30 IGEAHM Cc1ccc(S(=O)(=O)/N=C(/[N-]S(=O)(=O)c2ccc(C)cc2)c2ccccc2)cc1 ZINC000013563333 525480923 /nfs/dbraw/zinc/48/09/23/525480923.db2.gz PRBSYFLYXQKSAY-UHFFFAOYSA-N -1 3 428.535 3.417 50 30 IGEAHM O=C1c2ccc([O-])c(CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2O/C1=C\c1cccnc1 ZINC000020761186 527123457 /nfs/dbraw/zinc/12/34/57/527123457.db2.gz OPHZVWIREZHWFL-QQEGSGONSA-N -1 3 441.487 3.184 50 30 IGEAHM Cn1c(=O)cc(Oc2ccccc2/N=C\c2cc(Br)ccc2[O-])n(C)c1=O ZINC000008453854 556184807 /nfs/dbraw/zinc/18/48/07/556184807.db2.gz AHRXWCFTNSLKNI-NHDPSOOVSA-N -1 3 430.258 3.095 50 30 IGEAHM CCOc1cc(/C=N/N(CCC#N)C2=NS(=O)(=O)c3ccccc32)cc(Cl)c1[O-] ZINC000009144639 556249184 /nfs/dbraw/zinc/24/91/84/556249184.db2.gz KMFDNOGBADFVIY-WSDLNYQXSA-N -1 3 432.889 3.143 50 30 IGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1nc(CN2C[C@H](C)C[C@H](C)C2)cs1 ZINC000032885687 556510074 /nfs/dbraw/zinc/51/00/74/556510074.db2.gz SKABEVFUWAKKQZ-OKILXGFUSA-N -1 3 427.574 3.369 50 30 IGEAHM NC1=C(c2nc(-c3ccc(Cl)cc3)cs2)C(=O)CN1NC(=O)c1ccc([O-])cc1 ZINC000009139502 562967813 /nfs/dbraw/zinc/96/78/13/562967813.db2.gz HPXJZXOWWDTSLQ-UHFFFAOYSA-N -1 3 426.885 3.026 50 30 IGEAHM COc1cc2nc(C)n(/N=C/c3cc(Br)cc(C)c3[O-])c(=O)c2cc1OC ZINC000001275574 568775594 /nfs/dbraw/zinc/77/55/94/568775594.db2.gz BRMKZTODAYSATR-ZVBGSRNCSA-N -1 3 432.274 3.381 50 30 IGEAHM C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)N(CC)CC)c([O-])c2c1 ZINC000006296465 568882274 /nfs/dbraw/zinc/88/22/74/568882274.db2.gz KPLXXSPPLWRXOU-UHFFFAOYSA-N -1 3 439.537 3.391 50 30 IGEAHM CC(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2ccc(N3CCN(C(C)C)CC3)cc2)cc1 ZINC000095456240 518399737 /nfs/dbraw/zinc/39/97/37/518399737.db2.gz ONLGTEZZBXUVQX-UHFFFAOYSA-N -1 3 429.542 3.113 50 30 IGEAHM C=CCN1C(=O)/C(=C/c2cc(I)c([O-])c(OC)c2)SC1=S ZINC000012469779 518825024 /nfs/dbraw/zinc/82/50/24/518825024.db2.gz NRWMVZXMFKIPQB-XFFZJAGNSA-N -1 3 433.292 3.393 50 30 IGEAHM COCCOc1ccc(C(F)(F)F)cc1NC(=O)CCc1c(C)[n-]c(=O)c(C#N)c1C ZINC000012770084 524043369 /nfs/dbraw/zinc/04/33/69/524043369.db2.gz IDQFLKSGRFCOBO-UHFFFAOYSA-N -1 3 437.418 3.479 50 30 IGEAHM COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=Cc3c([O-])ccc4ccccc43)C2=O)cc1 ZINC000006973751 524393250 /nfs/dbraw/zinc/39/32/50/524393250.db2.gz KMEIVOPVFJBMTG-ORBAKXMTSA-N -1 3 448.504 3.478 50 30 IGEAHM O=C(c1ccco1)C1=C([O-])C(=O)N(CCOCCO)[C@@H]1c1ccc(Cl)cc1Cl ZINC000009424648 556289633 /nfs/dbraw/zinc/28/96/33/556289633.db2.gz HPDLCLUFXQWEBG-MRXNPFEDSA-N -1 3 426.252 3.174 50 30 IGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)O[C@H](C)C(=O)N1CCC(Cc2ccccc2)CC1 ZINC000032776262 556337359 /nfs/dbraw/zinc/33/73/59/556337359.db2.gz ZDSXIJBOSDWJMV-LJQANCHMSA-N -1 3 449.551 3.209 50 30 IGEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1C ZINC000020309877 557007262 /nfs/dbraw/zinc/00/72/62/557007262.db2.gz SNWTYXLDFVWVFR-FQEVSTJZSA-N -1 3 439.468 3.057 50 30 IGEAHM COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2[nH][n-]c(=O)c2[C@H]3c2cccnc2)cc(OC)c1OC ZINC000018198892 557250704 /nfs/dbraw/zinc/25/07/04/557250704.db2.gz AVLSUDFNWBYPQE-DJJJIMSYSA-N -1 3 448.479 3.494 50 30 IGEAHM C#CCN1CCC[C@H]1C(=O)Nc1ccc(C)c(S(=O)(=O)[N-]c2ccccc2Cl)c1 ZINC000072269964 557262378 /nfs/dbraw/zinc/26/23/78/557262378.db2.gz NNXVUCSOFNFBHA-IBGZPJMESA-N -1 3 431.945 3.485 50 30 IGEAHM Cc1cccc(N2C(=O)C3=C(C4C(=O)c5ccccc5C4=O)N[C@@H](c4ccccn4)C3=C2[O-])c1 ZINC000101074326 557282316 /nfs/dbraw/zinc/28/23/16/557282316.db2.gz CASMQBRWXVWRAC-ONTIZHBOSA-N -1 3 449.466 3.173 50 30 IGEAHM C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3cccs3)o2)cc1 ZINC000002494183 569405709 /nfs/dbraw/zinc/40/57/09/569405709.db2.gz PLDDALKMGUWGPV-UHFFFAOYSA-N -1 3 430.511 3.413 50 30 IGEAHM C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000020486275 525536355 /nfs/dbraw/zinc/53/63/55/525536355.db2.gz ACNMDXXBEJJSEJ-LLVKDONJSA-N -1 3 445.482 3.223 50 30 IGEAHM O=C(CSc1nnc([N-][NH+]=Cc2ccccc2)[n-]1)Nc1cccc(N2CCCC2=O)c1 ZINC000009695118 556306566 /nfs/dbraw/zinc/30/65/66/556306566.db2.gz RIMLGUBXWCOESI-LPYMAVHISA-N -1 3 435.513 3.108 50 30 IGEAHM O=C(CSc1nnc(NN=Cc2ccccc2)[n-]1)Nc1cccc(N2CCCC2=O)c1 ZINC000009695118 556306573 /nfs/dbraw/zinc/30/65/73/556306573.db2.gz RIMLGUBXWCOESI-LPYMAVHISA-N -1 3 435.513 3.108 50 30 IGEAHM O=C(c1cccs1)C1=C([O-])C(=O)N(CCOCCO)[C@H]1c1ccc(Cl)cc1Cl ZINC000102896045 557406436 /nfs/dbraw/zinc/40/64/36/557406436.db2.gz ZLNHEOYMXPWMHO-UYTDBDHRSA-N -1 3 442.320 3.486 50 30 IGEAHM Nc1c(S(=O)(=O)c2ccccc2)c2nc3ccccc3nc2n1N=Cc1cccc([O-])c1 ZINC000334158426 568750847 /nfs/dbraw/zinc/75/08/47/568750847.db2.gz NEYKJGZGJDYFLE-YGIPCTHZSA-N -1 3 443.488 3.369 50 30 IGEAHM COc1ccc(N2C(=O)C[C@@H](SC(=N)NN=Cc3c([O-])ccc4ccccc43)C2=O)cc1 ZINC000252617096 569197638 /nfs/dbraw/zinc/19/76/38/569197638.db2.gz KMEIVOPVFJBMTG-HXUWFJFHSA-N -1 3 448.504 3.478 50 30 IGEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2ccc(F)cc2)c([O-])c1 ZINC000020309702 569359767 /nfs/dbraw/zinc/35/97/67/569359767.db2.gz OFWFQBGUTVTLLK-FQEVSTJZSA-N -1 3 428.460 3.070 50 30 IGEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@@H]2c2cccc(F)c2)c([O-])c1 ZINC000020309755 569359788 /nfs/dbraw/zinc/35/97/88/569359788.db2.gz JBUPLMLKROEQCH-HXUWFJFHSA-N -1 3 428.460 3.070 50 30 IGEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1cccs1 ZINC000020310189 569360055 /nfs/dbraw/zinc/36/00/55/569360055.db2.gz LQNZGFSFKSGTPK-IBGZPJMESA-N -1 3 430.526 3.382 50 30 IGEAHM COc1ccc(-c2csc(-c3c(N)n(-c4cccc(C(=O)[O-])c4)cc3O)n2)cc1OC ZINC000002726108 569418604 /nfs/dbraw/zinc/41/86/04/569418604.db2.gz MPGDZWKCBPEWTJ-UHFFFAOYSA-N -1 3 437.477 3.242 50 30 IGEAHM N#CCSc1nc2ccccc2c(=O)n1[N-]C(=O)COc1ccc(Cl)cc1Cl ZINC000002971558 569433488 /nfs/dbraw/zinc/43/34/88/569433488.db2.gz WWMXWESWTPSRDQ-UHFFFAOYSA-N -1 3 435.292 3.468 50 30 IGEAHM [O-]c1ccc2ccccc2c1CN=Nc1nc(N2CCCCC2)nc(N2CCOCC2)n1 ZINC000008872386 569480926 /nfs/dbraw/zinc/48/09/26/569480926.db2.gz DAJYFGYDOPYZLC-LFVJCYFKSA-N -1 3 433.516 3.003 50 30 IGEAHM C=CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCCC)c([O-])c2c1 ZINC000009495297 569540982 /nfs/dbraw/zinc/54/09/82/569540982.db2.gz YRYUHUCWRAQETN-UHFFFAOYSA-N -1 3 439.537 3.439 50 30 IGEAHM C=CCC[C@H](O)CN(C)Cc1nc(=O)c2c(-c3ccc(OC)c(OC)c3)csc2[n-]1 ZINC000036207756 518720734 /nfs/dbraw/zinc/72/07/34/518720734.db2.gz SUTXJNXPNSFBHV-HNNXBMFYSA-N -1 3 429.542 3.428 50 30 IGEAHM O=C([N-]c1nnc(S(=O)(=O)N2CCCc3ccccc32)s1)c1cccc([N+](=O)[O-])c1 ZINC000020486246 527383065 /nfs/dbraw/zinc/38/30/65/527383065.db2.gz PNGDSFQPEKCXAN-UHFFFAOYSA-N -1 3 445.482 3.224 50 30 IGEAHM O=C1CCCC2=C1[C@H](c1ccc(-c3nc4ccccc4s3)o1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000009910253 569150474 /nfs/dbraw/zinc/15/04/74/569150474.db2.gz YEQDANLNZBGUIH-KRWDZBQOSA-N -1 3 432.461 3.497 50 30 IGEAHM Cn1c(=O)cc(Oc2ccccc2N=Cc2cc(Br)ccc2[O-])n(C)c1=O ZINC000252589164 569191783 /nfs/dbraw/zinc/19/17/83/569191783.db2.gz AHRXWCFTNSLKNI-UHFFFAOYSA-N -1 3 430.258 3.095 50 30 IGEAHM CCO[C@H]1C2=C(C(=O)C(=O)C([C@@H](C)COC(C)=O)=C2[O-])[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O ZINC000095913328 291355661 /nfs/dbraw/zinc/35/56/61/291355661.db2.gz LOWYEKXVYIFGTR-RQLKNSSVSA-N -1 3 434.529 3.058 50 30 biogenic,in-vitro IGEAHM CCO[C@H]1C2=C(C(=O)C([O-])=C([C@@H](C)COC(C)=O)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O ZINC000095913328 291355662 /nfs/dbraw/zinc/35/56/62/291355662.db2.gz LOWYEKXVYIFGTR-RQLKNSSVSA-N -1 3 434.529 3.058 50 30 biogenic,in-vitro IGEAHM N#Cc1cccc(NC(=O)CSc2nc3c(c(=O)[n-]2)CN(Cc2ccccc2)CC3)c1 ZINC000033028769 556709328 /nfs/dbraw/zinc/70/93/28/556709328.db2.gz RKULEHHPTPZNQW-UHFFFAOYSA-N -1 3 431.521 3.343 50 30 IGEAHM O=C1c2ccccc2C2=C1[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(=O)[n-]c(=O)[nH]c1N2 ZINC000018201237 557249733 /nfs/dbraw/zinc/24/97/33/557249733.db2.gz RDBBJGJACNJIKZ-CYBMUJFWSA-N -1 3 427.338 3.127 50 30 IGEAHM COc1cc2c(cc1OC)C1=NN[C@@]([O-])(C(F)(F)C(F)(F)C(F)(F)F)N1C(C)(C)C2 ZINC000003668384 560189299 /nfs/dbraw/zinc/18/92/99/560189299.db2.gz KKNLJPNGKFIUCA-KRWDZBQOSA-N -1 3 445.335 3.084 50 30 biogenic,in-vitro IGEAHM Cn1c2ccccc2nc1C(C#N)=C([O-])c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O ZINC000005981445 568739927 /nfs/dbraw/zinc/73/99/27/568739927.db2.gz AVFZXEQZNCBPIC-QGZVFWFLSA-N -1 3 441.468 3.441 50 30 IGEAHM COc1cc(C=NNc2[n-]c(=O)nnc2C)cc(Br)c1OCc1ccccc1 ZINC000006143382 568845677 /nfs/dbraw/zinc/84/56/77/568845677.db2.gz CQHXPDRJQMNOEN-UFFVCSGVSA-N -1 3 444.289 3.269 50 30 IGEAHM CCN(CC)CCN1C(=O)C(O)=C(C(=O)c2ccc(OC)cc2[O-])[C@@H]1c1cccc(F)c1 ZINC000020310164 569360120 /nfs/dbraw/zinc/36/01/20/569360120.db2.gz VRVJVRVIFPOKAO-NRFANRHFSA-N -1 3 442.487 3.460 50 30 IGEAHM C=CCc1cccc([C@@H]2OCCn3c(-c4ccccc4)c4c(c32)n(C)c(=O)n(C)c4=O)c1[O-] ZINC000008971935 569492752 /nfs/dbraw/zinc/49/27/52/569492752.db2.gz JTINNEJPYTVEOV-DEOSSOPVSA-N -1 3 443.503 3.259 50 30 IGEAHM C[C@H]1CN(C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)C[C@H](C)O1 ZINC000009380718 569527958 /nfs/dbraw/zinc/52/79/58/569527958.db2.gz GKZJAMKQIIUKJK-ZDBRSKDSSA-N -1 3 432.523 3.110 50 30 IGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)NCCCCCc1nc(-c2cccs2)no1 ZINC000009930153 569573587 /nfs/dbraw/zinc/57/35/87/569573587.db2.gz XPPYORKUAURBLC-UHFFFAOYSA-N -1 3 439.541 3.437 50 30 IGEAHM C=CCc1c(OCC(=O)Nc2cc(Cl)ccc2[O-])ccc2nc3n(c(=O)c21)CCC3 ZINC000020717463 519122883 /nfs/dbraw/zinc/12/28/83/519122883.db2.gz XNEGWXUFQQFQCX-UHFFFAOYSA-N -1 3 425.872 3.448 50 30 IGEAHM C[C@H]1Cc2ccccc2N1S(=O)(=O)c1nnc([N-]C(=O)c2cccc([N+](=O)[O-])c2)s1 ZINC000020486277 524995095 /nfs/dbraw/zinc/99/50/95/524995095.db2.gz ACNMDXXBEJJSEJ-NSHDSACASA-N -1 3 445.482 3.223 50 30 IGEAHM N#CC1=C([O-])NC(N2CCN(C(c3ccccc3)c3ccccc3)CC2)=NC12CCCC2 ZINC000095483270 526498379 /nfs/dbraw/zinc/49/83/79/526498379.db2.gz GBYPIHNNMMYBDO-JOCHJYFZSA-N -1 3 427.552 3.332 50 30 IGEAHM COc1ccc(NC(=O)CCc2c(C)[n-]c(=O)c(C#N)c2C)cc1OCc1ccncc1 ZINC000032832297 556417347 /nfs/dbraw/zinc/41/73/47/556417347.db2.gz LUZSHSMETJEUQF-UHFFFAOYSA-N -1 3 432.480 3.417 50 30 IGEAHM C=CCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(Br)cc1C)CC(=O)N2 ZINC000046074499 557030729 /nfs/dbraw/zinc/03/07/29/557030729.db2.gz WQSJIHPDZJGPFN-LLVKDONJSA-N -1 3 449.330 3.183 50 30 IGEAHM COc1cc([C@@H]2c3c(=O)[n-]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1OC(C)C ZINC000000804422 557224280 /nfs/dbraw/zinc/22/42/80/557224280.db2.gz ZBGQVPAFBNNKIG-KRWDZBQOSA-N -1 3 425.485 3.060 50 30 IGEAHM Cn1c(=O)cc(Sc2nc(Cl)ccc2N=Cc2ccc(Cl)cc2[O-])n(C)c1=O ZINC000252601904 569193954 /nfs/dbraw/zinc/19/39/54/569193954.db2.gz FDPAQKXBAPAERP-UHFFFAOYSA-N -1 3 437.308 3.393 50 30 IGEAHM N#CCCN1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)c4ccccc4)ccc32)CC1 ZINC000036359695 526460394 /nfs/dbraw/zinc/46/03/94/526460394.db2.gz RUUUNMIYYOCAGN-QFIPXVFZSA-N -1 3 431.496 3.077 50 30 IGEAHM CCOC(=O)c1ccc(-c2ccc(/C=N\[N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)o2)cc1 ZINC000019637895 556836183 /nfs/dbraw/zinc/83/61/83/556836183.db2.gz MUTFLCALXOAJHW-BKUYFWCQSA-N -1 3 443.437 3.344 50 30 IGEAHM COCCN(CCC#N)c1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1[N+](=O)[O-] ZINC000084133519 568793970 /nfs/dbraw/zinc/79/39/70/568793970.db2.gz FBXGKLGJJJOFPW-UHFFFAOYSA-N -1 3 432.502 3.379 50 30 IGEAHM C[C@H](OC(=O)c1cc([O-])cc(C#N)c1)C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O ZINC000225411327 569299093 /nfs/dbraw/zinc/29/90/93/569299093.db2.gz NFFYJXJQBFYKQW-ZDUSSCGKSA-N -1 3 440.411 3.223 50 30 IGEAHM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN(C)C)[C@H]2c2cccc(F)c2)c([O-])c1 ZINC000020309757 569359750 /nfs/dbraw/zinc/35/97/50/569359750.db2.gz JBUPLMLKROEQCH-FQEVSTJZSA-N -1 3 428.460 3.070 50 30 IGEAHM Cc1cc([O-])c(C(=O)C2=C(O)C(=O)N(CCN(C)C)[C@H]2c2cccc([N+](=O)[O-])c2)cc1C ZINC000020309903 569359861 /nfs/dbraw/zinc/35/98/61/569359861.db2.gz MXWOWJDJVOXGRW-FQEVSTJZSA-N -1 3 439.468 3.057 50 30 IGEAHM Cc1[n-]c(=O)c(C#N)c(C)c1CCC(=O)Nc1cccc(-c2nnc3n2CCCCC3)c1 ZINC000008883208 569483006 /nfs/dbraw/zinc/48/30/06/569483006.db2.gz KTIDQZIIGHELRJ-UHFFFAOYSA-N -1 3 430.512 3.420 50 30 IGEAHM C=CCn1c(=O)c2ccc(C(=O)NC[C@H](c3ccccc3)N3CCCC3)cc2[n-]c1=S ZINC000012744672 519198163 /nfs/dbraw/zinc/19/81/63/519198163.db2.gz DRNFPPRQWUBDJP-OAQYLSRUSA-N -1 3 434.565 3.438 50 30 IGEAHM C=CCN1c2cc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)ccc2OCC(C)(C)C1=O ZINC000009171188 562967962 /nfs/dbraw/zinc/96/79/62/562967962.db2.gz SCGFSNUTDKMRGI-UHFFFAOYSA-N -1 3 444.509 3.196 50 30 IGEAHM CN(C)CCCN1C(=O)C(O)=C(C(=O)c2ccc3ccccc3c2[O-])[C@@H]1c1cccnc1 ZINC000020309110 569359691 /nfs/dbraw/zinc/35/96/91/569359691.db2.gz FCKQSFAVEIBXMH-NRFANRHFSA-N -1 3 431.492 3.470 50 30 IGEAHM C[C@@H]1CN(C2=C([N-]S(=O)(=O)c3cccs3)C(=O)c3ccccc3C2=O)C[C@@H](C)O1 ZINC000009379649 569527728 /nfs/dbraw/zinc/52/77/28/569527728.db2.gz GKZJAMKQIIUKJK-UAQKDTLBSA-N -1 3 432.523 3.110 50 30 IGEAHM