smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc2c(Cc3ccccc3)noc2c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000041585045 526353349 /nfs/dbraw/zinc/35/33/49/526353349.db2.gz OKMXWOVLETZJJP-UHFFFAOYSA-N -1 3 457.530 4.171 50 10 JICAHM O=C1[C@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@H]2c1ccc(O)c(O)c1 ZINC000013805013 555623000 /nfs/dbraw/zinc/62/30/00/555623000.db2.gz JKOBNXOZGUFQCX-DSNGMDLFSA-N -1 3 452.466 4.302 50 10 JICAHM CN(Cc1ccc(N2CCCCC2)cc1)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000010963595 555749544 /nfs/dbraw/zinc/74/95/44/555749544.db2.gz HTLXDCWVXUTVIS-UHFFFAOYSA-N -1 3 462.015 4.043 50 10 JICAHM O=c1c(C=Nc2ccc(F)cc2)c(CSc2nnnn2-c2ccccc2)[n-]n1-c1ccccc1 ZINC000101173533 569785960 /nfs/dbraw/zinc/78/59/60/569785960.db2.gz SECPLYWXFSFWCQ-RCCKNPSSSA-N -1 3 471.521 4.292 50 10 JICAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@@H]2c1cc(Br)ccc1O ZINC000136629046 569864766 /nfs/dbraw/zinc/86/47/66/569864766.db2.gz CTSDDQDYGXRWQH-PWRODBHTSA-N -1 3 465.303 4.206 50 10 JICAHM COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C([O-])c2ccccc2F)[C@]12C(=O)Nc1ccccc12 ZINC000245312008 570063745 /nfs/dbraw/zinc/06/37/45/570063745.db2.gz RQHRUNVIBHBZCX-YIPGRGJBSA-N -1 3 482.511 4.397 50 10 JICAHM Cc1ccc(S(=O)(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)c(C)c1 ZINC000012605433 195050955 /nfs/dbraw/zinc/05/09/55/195050955.db2.gz WZNOFHWZURYUHB-UHFFFAOYSA-N -1 3 452.504 4.183 50 10 JICAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2C)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000006151098 524395559 /nfs/dbraw/zinc/39/55/59/524395559.db2.gz IORQHUCVSKRCCL-UBFVSLLYSA-N -1 3 457.530 4.121 50 10 JICAHM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3Cl)C2=O)c(C)n1-c1ccncc1 ZINC000009311841 555088363 /nfs/dbraw/zinc/08/83/63/555088363.db2.gz BRMCNORMCKXITJ-LICLKQGHSA-N -1 3 455.301 4.462 50 10 JICAHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000013942036 555652931 /nfs/dbraw/zinc/65/29/31/555652931.db2.gz LFJMOAQANJXIEO-MFOYZWKCSA-N -1 3 479.327 4.282 50 10 JICAHM N=C1/C(=C/c2cc(Br)ccc2[O-])C(=O)N=C2SC(c3ccccc3Cl)=NN21 ZINC000013943074 555654468 /nfs/dbraw/zinc/65/44/68/555654468.db2.gz ROMVIZCXIJQYAQ-CKOUKLSDSA-N -1 3 461.728 4.476 50 10 JICAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000017822946 556267248 /nfs/dbraw/zinc/26/72/48/556267248.db2.gz NCMVZFVLJJQUDY-ZRBLBEILSA-N -1 3 492.919 4.365 50 10 JICAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000102744728 569819602 /nfs/dbraw/zinc/81/96/02/569819602.db2.gz JAIXRIXGWKMHOY-KCZVDYSFSA-N -1 3 495.329 4.214 50 10 JICAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000227247963 570040138 /nfs/dbraw/zinc/04/01/38/570040138.db2.gz NCMVZFVLJJQUDY-DNVJHFABSA-N -1 3 492.919 4.365 50 10 JICAHM COc1ccc(CN2C(=O)/C(=C/c3ccc([O-])c(I)c3)SC2=S)cc1 ZINC000001164902 194057148 /nfs/dbraw/zinc/05/71/48/194057148.db2.gz GBEDNGHFDJWHIQ-SXGWCWSVSA-N -1 3 483.352 4.407 50 10 JICAHM COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)cc1OC ZINC000001210033 194071313 /nfs/dbraw/zinc/07/13/13/194071313.db2.gz DJBHCUXUPKZZMS-YBEGLDIGSA-N -1 3 479.377 4.013 50 10 JICAHM COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc(Cl)ccc3[O-])C2=O)cc1 ZINC000008819542 554705266 /nfs/dbraw/zinc/70/52/66/554705266.db2.gz RPLSGYNEECCLII-WQRHYEAKSA-N -1 3 490.990 4.452 50 10 JICAHM COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(=C([O-])c2ccccc2F)[C@]12C(=O)Nc1ccccc12 ZINC000009016142 554866443 /nfs/dbraw/zinc/86/64/43/554866443.db2.gz RQHRUNVIBHBZCX-GFQWBHFJSA-N -1 3 482.511 4.397 50 10 JICAHM COc1ccc(N2CCN(c3nc(CSc4nc5ccccc5s4)cc(=O)[n-]3)CC2)cc1 ZINC000009355728 555120495 /nfs/dbraw/zinc/12/04/95/555120495.db2.gz SPEPPHHQDRLFMM-UHFFFAOYSA-N -1 3 465.604 4.007 50 10 JICAHM Cc1oc2c(ccc([O-])c2CN2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)c(=O)c1-c1ccccc1 ZINC000085418803 569710780 /nfs/dbraw/zinc/71/07/80/569710780.db2.gz XODZJXAEIMMSOE-AZUAARDMSA-N -1 3 454.526 4.255 50 10 JICAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101144343 569784409 /nfs/dbraw/zinc/78/44/09/569784409.db2.gz NCMVZFVLJJQUDY-ZLNRFVROSA-N -1 3 492.919 4.365 50 10 JICAHM O=C1C2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3[O-])[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102724729 569817789 /nfs/dbraw/zinc/81/77/89/569817789.db2.gz HXJXFNLBXYUKAK-PCCBWWKXSA-N -1 3 465.849 4.005 50 10 JICAHM CCOc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)ccc1O ZINC000001210267 194071125 /nfs/dbraw/zinc/07/11/25/194071125.db2.gz FHKYJLKQZPKZEQ-YBEGLDIGSA-N -1 3 479.377 4.100 50 10 JICAHM COC(=O)c1c(C)sc(C(c2sc(C)c(C(=O)OC)c2O)c2ccc3c(c2)OCO3)c1[O-] ZINC000012372137 521758177 /nfs/dbraw/zinc/75/81/77/521758177.db2.gz QJWQCBQQFZSWEC-UHFFFAOYSA-N -1 3 476.528 4.320 50 10 JICAHM COc1ccc2ccc([O-])c(CN3CCN(S(=O)(=O)c4ccccc4C(F)(F)F)CC3)c2c1 ZINC000016345011 525649073 /nfs/dbraw/zinc/64/90/73/525649073.db2.gz STRQAVICCWMISL-UHFFFAOYSA-N -1 3 480.508 4.079 50 10 JICAHM COc1ccc2c(c1)C=C[C@H]1N2[C@@H](C(C)=O)C(=C([O-])c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000009273106 555045357 /nfs/dbraw/zinc/04/53/57/555045357.db2.gz BRUAMEXMFBBSCU-PSELDJGJSA-N -1 3 470.550 4.319 50 10 JICAHM CC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@@H]1CC(c3ccccc3[O-])=NN12 ZINC000010213988 555647456 /nfs/dbraw/zinc/64/74/56/555647456.db2.gz YJYZBQSRGNWSHV-IBGZPJMESA-N -1 3 456.340 4.037 50 10 JICAHM CCOc1cc2c(cc1OCC)CN(Cc1c([O-])c(C(=O)N3CCOCC3)cc3ccccc31)CC2 ZINC000023853431 556092698 /nfs/dbraw/zinc/09/26/98/556092698.db2.gz FYBVQJLEGGUTHS-UHFFFAOYSA-N -1 3 490.600 4.374 50 10 JICAHM O=C1[C@@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1 ZINC000137915302 569865462 /nfs/dbraw/zinc/86/54/62/569865462.db2.gz JKOBNXOZGUFQCX-ISJGIBHGSA-N -1 3 452.466 4.302 50 10 JICAHM COc1cc(/C=C2\C(=O)N(c3ccccc3Cl)N=C2C)cc(I)c1[O-] ZINC000008444159 554593646 /nfs/dbraw/zinc/59/36/46/554593646.db2.gz VDLVSCYSOXYKDL-GHXNOFRVSA-N -1 3 468.678 4.465 50 10 JICAHM COc1cc(/C=C2/SC(=S)N(c3ccccc3OC)C2=O)cc(I)c1[O-] ZINC000009232457 555004703 /nfs/dbraw/zinc/00/47/03/555004703.db2.gz HTSOWMAPIOZSCA-OQLLNIDSSA-N -1 3 499.351 4.420 50 10 JICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)S1 ZINC000009553393 555349758 /nfs/dbraw/zinc/34/97/58/555349758.db2.gz WEOCWTHMIRNXAT-MFOYZWKCSA-N -1 3 476.308 4.043 50 10 JICAHM CCOc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3cc(Cl)ccc3[O-])C[C@H]21 ZINC000010214548 555648208 /nfs/dbraw/zinc/64/82/08/555648208.db2.gz QPZGUPOSIBKQFE-HXUWFJFHSA-N -1 3 455.942 4.326 50 10 JICAHM CCOc1cc(/C=C2\SC(=S)N(Cc3cccnc3)C2=O)cc(I)c1[O-] ZINC000013943095 555654413 /nfs/dbraw/zinc/65/44/13/555654413.db2.gz IFURDGDUQFJPTC-NVNXTCNLSA-N -1 3 498.367 4.192 50 10 JICAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000017823152 556267332 /nfs/dbraw/zinc/26/73/32/556267332.db2.gz SCPFZMLSOGXVIX-ZRBLBEILSA-N -1 3 492.919 4.365 50 10 JICAHM CN(C)c1ccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)c2ccccc2)cc1 ZINC000097105778 569744315 /nfs/dbraw/zinc/74/43/15/569744315.db2.gz RXLTXSARVKGTCS-XMMPIXPASA-N -1 3 462.575 4.116 50 10 JICAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c1O ZINC000102730213 569818162 /nfs/dbraw/zinc/81/81/62/569818162.db2.gz ABBJGWSFAACZDO-MQSCRBSSSA-N -1 3 464.905 4.414 50 10 JICAHM O=C([N-]N1C(=O)/C(=C/c2ccc(Cl)c([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl ZINC000001191220 194065913 /nfs/dbraw/zinc/06/59/13/194065913.db2.gz NZUDLXSEXYXSKT-ZSOIEALJSA-N -1 3 454.316 4.448 50 10 JICAHM O=C(CCN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccccc1[O-] ZINC000001239495 194078489 /nfs/dbraw/zinc/07/84/89/194078489.db2.gz OWGXOPXDUDSDEQ-WJDWOHSUSA-N -1 3 463.378 4.385 50 10 JICAHM CCCc1cc2c(=O)c(-c3nc4ccccc4s3)c(C)oc2c(CN2CCN(CCO)CC2)c1[O-] ZINC000001322508 194085233 /nfs/dbraw/zinc/08/52/33/194085233.db2.gz VZGWRKGTIAWJAS-UHFFFAOYSA-N -1 3 493.629 4.146 50 10 biogenic JICAHM CN(Cc1ccccc1)Cc1cc(I)cc(I)c1[O-] ZINC000016662923 523348062 /nfs/dbraw/zinc/34/80/62/523348062.db2.gz IJVWXECUPWJGMU-UHFFFAOYSA-N -1 3 479.099 4.233 50 10 JICAHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccc(Br)cc1 ZINC000001096325 194023340 /nfs/dbraw/zinc/02/33/40/194023340.db2.gz CAUJVEPPTJXFLM-ZDLGFXPLSA-N -1 3 461.337 4.143 50 10 JICAHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000001138622 194043409 /nfs/dbraw/zinc/04/34/09/194043409.db2.gz VBGZYQXPERTBBT-ZDLGFXPLSA-N -1 3 475.910 4.332 50 10 JICAHM COc1cc(/C=C2/SC(=S)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1[O-] ZINC000001416623 194117410 /nfs/dbraw/zinc/11/74/10/194117410.db2.gz CMKKBLWVEJMORC-GIDUJCDVSA-N -1 3 466.334 4.298 50 10 JICAHM COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C([O-])c2ccccc2F)[C@]12C(=O)Nc1ccccc12 ZINC000043727081 525510416 /nfs/dbraw/zinc/51/04/16/525510416.db2.gz RQHRUNVIBHBZCX-QPPCPWFDSA-N -1 3 482.511 4.397 50 10 JICAHM CCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)C(=O)N(c2ccc(Cl)cc2)C1=S ZINC000009260289 555034465 /nfs/dbraw/zinc/03/44/65/555034465.db2.gz HOSGZHMKMAMHMC-RIYZIHGNSA-N -1 3 495.782 4.380 50 10 JICAHM CS(=O)(=O)NCCc1ccc(C(=O)N[C@@H](c2ccccc2)c2c([O-])ccc3ccccc32)s1 ZINC000010913756 555747101 /nfs/dbraw/zinc/74/71/01/555747101.db2.gz LRFONMNCCQJXCC-DEOSSOPVSA-N -1 3 480.611 4.218 50 10 JICAHM [O-]c1c(O)cccc1CN1CCN(CCO[C@@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000023326129 556041691 /nfs/dbraw/zinc/04/16/91/556041691.db2.gz XNUWPGOUCKWTNQ-SANMLTNESA-N -1 3 454.517 4.300 50 10 JICAHM CCOC(=O)c1c(CSc2ccccc2)n(C)c2ccc([O-])c(CN3CCN(C)CC3)c21 ZINC000019818248 556385525 /nfs/dbraw/zinc/38/55/25/556385525.db2.gz SQERNEYUYJVXTB-UHFFFAOYSA-N -1 3 453.608 4.100 50 10 biogenic JICAHM COc1cc(C=C2SC(Nc3ccccc3C)=NC2=O)cc(I)c1[O-] ZINC000097990657 569748672 /nfs/dbraw/zinc/74/86/72/569748672.db2.gz XLYUENNLWKFCGO-OQLLNIDSSA-N -1 3 466.300 4.396 50 10 JICAHM CC(C)N1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3cc(Br)ccc3[O-])[C@@H]2C1=O ZINC000136357995 569864579 /nfs/dbraw/zinc/86/45/79/569864579.db2.gz XAOGRWMRVCSFFX-OKZBNKHCSA-N -1 3 465.731 4.063 50 10 JICAHM COc1ccc([C@@H](c2ccc3c(ccc4c(C)cc(=O)oc43)c2[O-])N2CCOCC2)c(OC)c1 ZINC000020624962 195191268 /nfs/dbraw/zinc/19/12/68/195191268.db2.gz DAIYASWJUAUQQX-VWLOTQADSA-N -1 3 461.514 4.399 50 10 JICAHM [O-]c1ccc2c(Cc3ccccc3F)noc2c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000041585041 526353356 /nfs/dbraw/zinc/35/33/56/526353356.db2.gz DWPOFSSTFRLYLK-UHFFFAOYSA-N -1 3 475.520 4.310 50 10 JICAHM COCCN(CCOC)Cc1c([O-])ccc2c(-c3cc4cc(Cl)ccc4oc3=O)cc(=O)oc21 ZINC000002135916 554062006 /nfs/dbraw/zinc/06/20/06/554062006.db2.gz LUUFLDQMYSGUKD-UHFFFAOYSA-N -1 3 485.920 4.020 50 10 biogenic JICAHM COc1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3[O-])C2=O)cc1OC ZINC000008819444 554704801 /nfs/dbraw/zinc/70/48/01/554704801.db2.gz PTQYTOVFZHULNZ-UYRXBGFRSA-N -1 3 458.561 4.030 50 10 JICAHM COc1cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1[O-] ZINC000009296577 555073369 /nfs/dbraw/zinc/07/33/69/555073369.db2.gz IOQGSTMJNFWAQC-RIYZIHGNSA-N -1 3 467.322 4.477 50 10 JICAHM CS(=O)(=O)N1N=C(c2ccccc2[O-])C[C@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000009419059 555185916 /nfs/dbraw/zinc/18/59/16/555185916.db2.gz DHUCKLKDOICQEP-QHCPKHFHSA-N -1 3 458.543 4.356 50 10 JICAHM CCOc1ccccc1N1CCN(C(=O)C2CCN(Cc3cc(Cl)ccc3[O-])CC2)CC1 ZINC000009805948 555518598 /nfs/dbraw/zinc/51/85/98/555518598.db2.gz FREIDEGUTUBKRE-UHFFFAOYSA-N -1 3 458.002 4.005 50 10 JICAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000090443213 569720789 /nfs/dbraw/zinc/72/07/89/569720789.db2.gz SCPFZMLSOGXVIX-ZLNRFVROSA-N -1 3 492.919 4.365 50 10 JICAHM O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Br)ccc3[O-])[C@@H]2C(=O)N1Cc1ccccc1 ZINC000100713571 569767444 /nfs/dbraw/zinc/76/74/44/569767444.db2.gz VHNYTVCNKBKVSK-BHDDXSALSA-N -1 3 479.330 4.201 50 10 JICAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000101268013 569788596 /nfs/dbraw/zinc/78/85/96/569788596.db2.gz JZDDPAXVSIKVSU-KMDXXIMOSA-N -1 3 477.948 4.466 50 10 JICAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc(OC)c2O)cc1 ZINC000102735425 569818687 /nfs/dbraw/zinc/81/86/87/569818687.db2.gz GJVVOBSDBLTNQQ-SONWIMMPSA-N -1 3 474.513 4.241 50 10 JICAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc(OC)c2O)cc1 ZINC000245325606 570064319 /nfs/dbraw/zinc/06/43/19/570064319.db2.gz GJVVOBSDBLTNQQ-VDKIKQQVSA-N -1 3 474.513 4.241 50 10 JICAHM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=Cc1ccc(N2CCOCC2)o1 ZINC000001321879 194085148 /nfs/dbraw/zinc/08/51/48/194085148.db2.gz HKYQEALLZOKJMH-ZRDIBKRKSA-N -1 3 452.319 4.095 50 10 JICAHM CN(Cc1nnc(SCc2ccccn2)n1C[C@H]1CCCO1)Cc1cc(Cl)ccc1[O-] ZINC000014992110 523612365 /nfs/dbraw/zinc/61/23/65/523612365.db2.gz IOYVTXGHJPDLLH-LJQANCHMSA-N -1 3 460.003 4.135 50 10 JICAHM [O-]c1ccc2c(-c3ccc(F)cc3)noc2c1CN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000041585043 526353569 /nfs/dbraw/zinc/35/35/69/526353569.db2.gz ZFLABHJIGFETPC-UHFFFAOYSA-N -1 3 461.493 4.386 50 10 JICAHM CC1=C(C(=O)Nc2ccc(Br)cc2)[C@H](c2cc(Br)ccc2[O-])NC(=O)N1 ZINC000000823196 553786981 /nfs/dbraw/zinc/78/69/81/553786981.db2.gz ZAJBAEODHDUAJH-INIZCTEOSA-N -1 3 481.144 4.184 50 10 JICAHM O=c1c(C=Nc2ccc(F)cc2)c(CSc2nnnn2-c2ccccc2)[n-]n1-c1ccccc1 ZINC000013787121 555619434 /nfs/dbraw/zinc/61/94/34/555619434.db2.gz SECPLYWXFSFWCQ-QNGOZBTKSA-N -1 3 471.521 4.292 50 10 JICAHM CC(=O)N1CCC2(CC1)Oc1ccc(Br)cc1[C@H]1CC(c3ccccc3[O-])=NN12 ZINC000010213995 555647570 /nfs/dbraw/zinc/64/75/70/555647570.db2.gz YJYZBQSRGNWSHV-LJQANCHMSA-N -1 3 456.340 4.037 50 10 JICAHM COc1ccc2ccc([O-])c(CN3CCCc4cc(S(=O)(=O)N5CCCC5)ccc43)c2c1 ZINC000083970382 569708866 /nfs/dbraw/zinc/70/88/66/569708866.db2.gz ZQGLDLPINBUSFZ-UHFFFAOYSA-N -1 3 452.576 4.291 50 10 JICAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000102741909 569819108 /nfs/dbraw/zinc/81/91/08/569819108.db2.gz SEACTRIXNQFUIF-PCCBWWKXSA-N -1 3 483.293 4.345 50 10 JICAHM COc1cc(Br)cc(/C=C2/SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)c1[O-] ZINC000016194930 522023394 /nfs/dbraw/zinc/02/33/94/522023394.db2.gz PTYLJYONPXRPEF-VGOFMYFVSA-N -1 3 467.322 4.477 50 10 JICAHM CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2ccc(F)cc2F)N2CCc3ccccc32)cc1 ZINC000016837462 522244357 /nfs/dbraw/zinc/24/43/57/522244357.db2.gz UJVMKZBGNQJOFY-HSZRJFAPSA-N -1 3 457.546 4.113 50 10 JICAHM COc1ccc2ccc([O-])c(CN3CCN(CC(=O)Nc4ccccc4C(F)(F)F)CC3)c2c1 ZINC000022791574 525648840 /nfs/dbraw/zinc/64/88/40/525648840.db2.gz BXQHHHFOHKEDKQ-UHFFFAOYSA-N -1 3 473.495 4.329 50 10 JICAHM COc1cc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2C)cc(I)c1[O-] ZINC000013603055 555530655 /nfs/dbraw/zinc/53/06/55/555530655.db2.gz ZHINACFRTYJZSA-NSIKDUERSA-N -1 3 468.678 4.465 50 10 JICAHM O=C(NC[C@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4cc(Cl)ccc4[O-])CC3)ccc2o1 ZINC000015007091 555851656 /nfs/dbraw/zinc/85/16/56/555851656.db2.gz DOJBLMLPAGTTFR-OAQYLSRUSA-N -1 3 484.980 4.184 50 10 JICAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@H](c1cc(Cl)ccc1[O-])N2 ZINC000065298041 569670643 /nfs/dbraw/zinc/67/06/43/569670643.db2.gz VYOBYLQTSCFVMZ-LJQANCHMSA-N -1 3 471.941 4.247 50 10 biogenic JICAHM CN(C)c1ccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)c2ccccc2)cc1 ZINC000097105775 569744256 /nfs/dbraw/zinc/74/42/56/569744256.db2.gz RXLTXSARVKGTCS-DEOSSOPVSA-N -1 3 462.575 4.116 50 10 JICAHM O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Br)ccc3[O-])[C@H]2C(=O)N1Cc1ccccc1 ZINC000100713575 569767532 /nfs/dbraw/zinc/76/75/32/569767532.db2.gz VHNYTVCNKBKVSK-YPAWHYETSA-N -1 3 479.330 4.201 50 10 JICAHM CC(C)N1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3cc(Br)ccc3[O-])[C@H]2C1=O ZINC000238950200 570048207 /nfs/dbraw/zinc/04/82/07/570048207.db2.gz XAOGRWMRVCSFFX-KZNAEPCWSA-N -1 3 465.731 4.063 50 10 JICAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(Br)ccc2O)cc1 ZINC000239579106 570052577 /nfs/dbraw/zinc/05/25/77/570052577.db2.gz DEPWPUMCHQMHRH-YPAWHYETSA-N -1 3 495.329 4.214 50 10 JICAHM CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)cc1OC ZINC000001237999 194078246 /nfs/dbraw/zinc/07/82/46/194078246.db2.gz XXYIZZQCEXQEAY-BOPFTXTBSA-N -1 3 493.404 4.403 50 10 JICAHM Cc1c(N[C@H](c2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2[O-])c(=O)n(-c2ccccc2)n1C ZINC000001314825 194083789 /nfs/dbraw/zinc/08/37/89/194083789.db2.gz SXMLOUSOJCDNQY-MHZLTWQESA-N -1 3 495.583 4.189 50 10 JICAHM O=c1oc2c(ccc([O-])c2CN2CCN(c3ccccn3)CC2)cc1-c1nc2ccccc2s1 ZINC000041585953 527498243 /nfs/dbraw/zinc/49/82/43/527498243.db2.gz RFRKPRNXFSTSCB-UHFFFAOYSA-N -1 3 470.554 4.493 50 10 JICAHM Cc1nc2cc(N=Cc3c(C)[n-]n(-c4ccc(I)cc4)c3=O)ccc2[nH]1 ZINC000008430167 554583243 /nfs/dbraw/zinc/58/32/43/554583243.db2.gz PNGMDRAMLIFCDG-MHWRWJLKSA-N -1 3 457.275 4.194 50 10 JICAHM Cc1nc2ccc(N=Cc3c(C)[n-]n(-c4ccc(I)cc4)c3=O)cc2[nH]1 ZINC000008430167 554583245 /nfs/dbraw/zinc/58/32/45/554583245.db2.gz PNGMDRAMLIFCDG-MHWRWJLKSA-N -1 3 457.275 4.194 50 10 JICAHM CCN1CCN(Cc2c3c(ccc2[O-])oc(C)c3C(=O)Nc2ccc(OC)c(Cl)c2)CC1 ZINC000019794026 556373610 /nfs/dbraw/zinc/37/36/10/556373610.db2.gz XHVIFIAEPGYHBH-UHFFFAOYSA-N -1 3 457.958 4.499 50 10 JICAHM COc1cc(/C=C2/C(=O)N(c3ccc(I)cc3)N=C2C)cc(Cl)c1[O-] ZINC000103250694 569834156 /nfs/dbraw/zinc/83/41/56/569834156.db2.gz SSOXAWZPDSBFBN-VGOFMYFVSA-N -1 3 468.678 4.465 50 10 JICAHM CC1=NN(c2ccc(C(=O)OC(C)C)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)[N-]C3=O)o1 ZINC000103512607 569835505 /nfs/dbraw/zinc/83/55/05/569835505.db2.gz BOJIDOLSUOYBRL-FYJGNVAPSA-N -1 3 483.480 4.202 50 10 JICAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000137536542 569864974 /nfs/dbraw/zinc/86/49/74/569864974.db2.gz SCPFZMLSOGXVIX-YTFSRNRJSA-N -1 3 492.919 4.365 50 10 JICAHM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000169688926 569871392 /nfs/dbraw/zinc/87/13/92/569871392.db2.gz SCPFZMLSOGXVIX-DNVJHFABSA-N -1 3 492.919 4.365 50 10 JICAHM CCOc1cc(/C=C2/C(=O)N(c3ccc(F)cc3)N=C2C)cc(I)c1[O-] ZINC000016116163 520622533 /nfs/dbraw/zinc/62/25/33/520622533.db2.gz PXEHAZUFZSIFRF-OVCLIPMQSA-N -1 3 466.250 4.341 50 10 JICAHM COc1ccc(-c2nnc(-c3ccc(C)c(S(=O)(=O)[N-]c4ccc(O)cc4)c3)o2)cc1OC ZINC000064988052 523249581 /nfs/dbraw/zinc/24/95/81/523249581.db2.gz SFYSPDWDQPMQJL-UHFFFAOYSA-N -1 3 467.503 4.236 50 10 JICAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000020060216 555623278 /nfs/dbraw/zinc/62/32/78/555623278.db2.gz MRJIAYAOKOGDKM-NJDAHSKKSA-N -1 3 465.303 4.206 50 10 JICAHM O=C1C2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3[O-])[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000018068929 556283446 /nfs/dbraw/zinc/28/34/46/556283446.db2.gz HXJXFNLBXYUKAK-QHAWAJNXSA-N -1 3 465.849 4.005 50 10 JICAHM CCOc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000065298120 569670670 /nfs/dbraw/zinc/67/06/70/569670670.db2.gz PMYWDMCWKFLZCR-QFIPXVFZSA-N -1 3 486.410 4.416 50 10 biogenic JICAHM CSc1nnc2c(n1)O[C@@H](c1cc(I)ccc1[O-])Nc1ccccc1-2 ZINC000096558569 569741046 /nfs/dbraw/zinc/74/10/46/569741046.db2.gz OCFJDBDDJHYJRJ-HNNXBMFYSA-N -1 3 464.288 4.074 50 10 JICAHM CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)[N-]C3=O)o1 ZINC000100725704 569767908 /nfs/dbraw/zinc/76/79/08/569767908.db2.gz HHAJCZXADJCZIE-WOJGMQOQSA-N -1 3 476.286 4.399 50 10 JICAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(Br)ccc2O)cc1 ZINC000102861267 569824918 /nfs/dbraw/zinc/82/49/18/569824918.db2.gz DEPWPUMCHQMHRH-BHIFYINESA-N -1 3 495.329 4.214 50 10 JICAHM O=C1[N-]C(=O)N(c2cccc3ccccc32)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1 ZINC000001814693 194145407 /nfs/dbraw/zinc/14/54/07/194145407.db2.gz ONLUQGXWMYVFDR-HAVVHWLPSA-N -1 3 454.530 4.401 50 10 JICAHM CCN1CCN(Cc2c([O-])ccc3c(-c4cc5cc(Cl)ccc5oc4=O)cc(=O)oc32)CC1 ZINC000020605042 195180854 /nfs/dbraw/zinc/18/08/54/195180854.db2.gz FLSXPNCJRSATFT-UHFFFAOYSA-N -1 3 466.921 4.063 50 10 JICAHM CC(C)N1CCc2c(sc3c2C(=O)N[C@H](c2cc(Br)cc(Cl)c2[O-])N3)C1 ZINC000022635631 519690646 /nfs/dbraw/zinc/69/06/46/519690646.db2.gz ANUZWMFKYZYRRF-INIZCTEOSA-N -1 3 456.793 4.490 50 10 JICAHM CN/C(C)=C(/C(=O)Nc1ccccc1)c1cc([N-]S(=O)(=O)c2ccc(C)cc2)ccc1O ZINC000020081753 555630621 /nfs/dbraw/zinc/63/06/21/555630621.db2.gz KSVMVHPQIUYRAK-HAVVHWLPSA-N -1 3 451.548 4.091 50 10 JICAHM [O-]c1c(O)cccc1CN1CCN(CCO[C@H](c2ccccc2)c2ccc(F)c(F)c2)CC1 ZINC000023326133 556041745 /nfs/dbraw/zinc/04/17/45/556041745.db2.gz XNUWPGOUCKWTNQ-AREMUKBSSA-N -1 3 454.517 4.300 50 10 JICAHM Cc1cc(C(=O)CN2CCC(C(=O)Nc3ccccc3[O-])CC2)c(C)n1-c1ccc2c(c1)OCCO2 ZINC000057312560 569596316 /nfs/dbraw/zinc/59/63/16/569596316.db2.gz FOBRELYFMOGNMI-UHFFFAOYSA-N -1 3 489.572 4.104 50 10 JICAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1Br)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000136190396 569864621 /nfs/dbraw/zinc/86/46/21/569864621.db2.gz MSXMJNKCPKGJFQ-PCCBWWKXSA-N -1 3 465.303 4.206 50 10 JICAHM COc1cc(/C=C2\SC(=S)N(CCc3ccccc3)C2=O)cc(I)c1[O-] ZINC000001165998 194057747 /nfs/dbraw/zinc/05/77/47/194057747.db2.gz BBEZVFPIHQDTPJ-WJDWOHSUSA-N -1 3 497.379 4.449 50 10 JICAHM O=S(=O)(/C=C/c1ccccc1)Nc1ccc([N-]S(=O)(=O)c2ccc(F)c(F)c2)cc1 ZINC000012605373 195050906 /nfs/dbraw/zinc/05/09/06/195050906.db2.gz NIDUEQSGYRRQGD-OUKQBFOZSA-N -1 3 450.488 4.178 50 10 JICAHM COc1cccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)c1OC ZINC000013749793 525769488 /nfs/dbraw/zinc/76/94/88/525769488.db2.gz PTVULXGJCISXAI-GDNBJRDFSA-N -1 3 479.377 4.013 50 10 JICAHM CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@H]1CC(c3ccccc3[O-])=NN12 ZINC000010214493 555648133 /nfs/dbraw/zinc/64/81/33/555648133.db2.gz QOYKSTRBJPQFIK-HXUWFJFHSA-N -1 3 451.523 4.283 50 10 JICAHM CSc1nnc2c(n1)O[C@H](c1cc(I)ccc1[O-])Nc1ccccc1-2 ZINC000096558572 569741006 /nfs/dbraw/zinc/74/10/06/569741006.db2.gz OCFJDBDDJHYJRJ-OAHLLOKOSA-N -1 3 464.288 4.074 50 10 JICAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1cc(Br)ccc1O ZINC000136635108 569864726 /nfs/dbraw/zinc/86/47/26/569864726.db2.gz SEACTRIXNQFUIF-PWRODBHTSA-N -1 3 483.293 4.345 50 10 JICAHM COc1ccc([C@H](c2ccc3c(ccc4c(C)cc(=O)oc43)c2[O-])N2CCOCC2)cc1OC ZINC000020714279 195206061 /nfs/dbraw/zinc/20/60/61/195206061.db2.gz VVYUIFPJDMHHCR-RUZDIDTESA-N -1 3 461.514 4.399 50 10 JICAHM CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@@H](c2cc(Br)ccc2[O-])NC(=S)N1 ZINC000000799782 553783653 /nfs/dbraw/zinc/78/36/53/553783653.db2.gz GXOZAVCOZLINCM-MRXNPFEDSA-N -1 3 452.761 4.240 50 10 JICAHM O=C1C2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3[O-])[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000013751385 555609637 /nfs/dbraw/zinc/60/96/37/555609637.db2.gz HXJXFNLBXYUKAK-NJDAHSKKSA-N -1 3 465.849 4.005 50 10 JICAHM Cc1cc(C(=O)CN2CCC(C(=O)Nc3ccccc3[O-])CC2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000057286368 569595717 /nfs/dbraw/zinc/59/57/17/569595717.db2.gz BFCIKTRFRNNJAP-UHFFFAOYSA-N -1 3 475.545 4.062 50 10 JICAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000102004909 569808960 /nfs/dbraw/zinc/80/89/60/569808960.db2.gz MRJIAYAOKOGDKM-PCCBWWKXSA-N -1 3 465.303 4.206 50 10 JICAHM Cc1ccc(C)c(S(=O)(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)c(F)c3)cc2)c1 ZINC000012605218 195050699 /nfs/dbraw/zinc/05/06/99/195050699.db2.gz NLPKFHZFNOYDAB-UHFFFAOYSA-N -1 3 452.504 4.183 50 10 JICAHM CCOc1ccc(CC2=NN3C(=NC(=O)/C(=C/c4ccc([O-])cc4)C3=N)S2)cc1OCC ZINC000012412173 520940443 /nfs/dbraw/zinc/94/04/43/520940443.db2.gz OTXPNSNRGUZDLW-UVYYMYQDSA-N -1 3 450.520 4.051 50 10 JICAHM CC1=NN(c2ccc(C(=O)OC(C)C)cc2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)C(=O)[N-]C3=O)o1 ZINC000008451556 554597633 /nfs/dbraw/zinc/59/76/33/554597633.db2.gz BOJIDOLSUOYBRL-BKUYFWCQSA-N -1 3 483.480 4.202 50 10 JICAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCc1c[nH]c2ccccc12 ZINC000009059670 554878316 /nfs/dbraw/zinc/87/83/16/554878316.db2.gz QUUGFZQSNHQLPA-HAHDFKILSA-N -1 3 473.558 4.150 50 10 JICAHM CCOc1cc(Br)c(Br)c(/C=C2\SC(=S)N(C)C2=O)c1[O-] ZINC000013576097 555514965 /nfs/dbraw/zinc/51/49/65/555514965.db2.gz DQKURDHGRSLBEU-WTKPLQERSA-N -1 3 453.177 4.147 50 10 JICAHM COc1ccc(-c2coc3c(CN4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c([O-])cc(C)c3c2=O)cc1 ZINC000011865362 555839811 /nfs/dbraw/zinc/83/98/11/555839811.db2.gz YCCXSMJKAKHBLC-QUCCMNQESA-N -1 3 484.552 4.264 50 10 biogenic JICAHM COc1ccc2ccc([O-])c(CN3CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)c2c1 ZINC000023383385 556050560 /nfs/dbraw/zinc/05/05/60/556050560.db2.gz PSOMTAJUCWKBSJ-UHFFFAOYSA-N -1 3 480.508 4.079 50 10 JICAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000229968841 570042800 /nfs/dbraw/zinc/04/28/00/570042800.db2.gz JZDDPAXVSIKVSU-RBZQAINGSA-N -1 3 477.948 4.466 50 10 JICAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000230046305 570044076 /nfs/dbraw/zinc/04/40/76/570044076.db2.gz MRJIAYAOKOGDKM-PWRODBHTSA-N -1 3 465.303 4.206 50 10 JICAHM O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000001237761 194078083 /nfs/dbraw/zinc/07/80/83/194078083.db2.gz FJWPPIKNVGPDIC-IUXPMGMMSA-N -1 3 462.936 4.004 50 10 JICAHM COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccccc2-c2ccccc2)CN1Cc1cc(Cl)ccc1[O-] ZINC000014975142 523764025 /nfs/dbraw/zinc/76/40/25/523764025.db2.gz DTTPFDKXQNJNBF-OFNKIYASSA-N -1 3 464.949 4.259 50 10 JICAHM CC1=C(C(=O)Nc2ccc(Br)cc2)[C@@H](c2cc(Br)ccc2[O-])NC(=O)N1 ZINC000000823195 553786911 /nfs/dbraw/zinc/78/69/11/553786911.db2.gz ZAJBAEODHDUAJH-MRXNPFEDSA-N -1 3 481.144 4.184 50 10 JICAHM O=C1/C(=C\c2ccc([O-])c(I)c2)SC(=S)N1c1cccc([N+](=O)[O-])c1 ZINC000009233853 555007136 /nfs/dbraw/zinc/00/71/36/555007136.db2.gz OOJXSQJDCRSVRC-VGOFMYFVSA-N -1 3 484.296 4.311 50 10 JICAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@@H]2c1cc(Br)ccc1O ZINC000011691739 555800684 /nfs/dbraw/zinc/80/06/84/555800684.db2.gz CTSDDQDYGXRWQH-NJDAHSKKSA-N -1 3 465.303 4.206 50 10 JICAHM CCOC(=O)c1sc(SCC(=O)c2cc(C)n(-c3cccc(Cl)c3)c2C)nc1[O-] ZINC000012592496 556087869 /nfs/dbraw/zinc/08/78/69/556087869.db2.gz NKBNMOKZZXKNFZ-QGZVFWFLSA-N -1 3 450.969 4.225 50 10 JICAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2C)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000229997287 570043242 /nfs/dbraw/zinc/04/32/42/570043242.db2.gz IORQHUCVSKRCCL-ISJGIBHGSA-N -1 3 457.530 4.121 50 10 JICAHM O=C1/C(=C/c2ccc([O-])c(I)c2)SC(=S)N1CCc1ccccc1 ZINC000001166803 194057926 /nfs/dbraw/zinc/05/79/26/194057926.db2.gz CQIVSMRJPVADBH-WJDWOHSUSA-N -1 3 467.353 4.441 50 10 JICAHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000001152900 194051709 /nfs/dbraw/zinc/05/17/09/194051709.db2.gz RMUFWRBFJBNDTQ-ZDLGFXPLSA-N -1 3 475.364 4.452 50 10 JICAHM O=C([N-]N1C(=O)/C(=C/C=C/c2ccccc2[N+](=O)[O-])SC1=S)c1ccccc1Br ZINC000001221248 194074244 /nfs/dbraw/zinc/07/42/44/194074244.db2.gz ZZESFASUCUXBLD-PFKGSKDKSA-N -1 3 490.360 4.460 50 10 JICAHM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1[O-] ZINC000004482556 194390743 /nfs/dbraw/zinc/39/07/43/194390743.db2.gz NGMQEYYXETZRSP-AEFFLSMTSA-N -1 3 489.597 4.274 50 10 JICAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000006147836 554510977 /nfs/dbraw/zinc/51/09/77/554510977.db2.gz CTSDDQDYGXRWQH-QHAWAJNXSA-N -1 3 465.303 4.206 50 10 JICAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1Br)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000009428381 555194063 /nfs/dbraw/zinc/19/40/63/555194063.db2.gz MSXMJNKCPKGJFQ-QHAWAJNXSA-N -1 3 465.303 4.206 50 10 JICAHM Cc1ccccc1NC(=O)c1cc2ccccc2c(CN2CCN(c3ncccn3)CC2)c1[O-] ZINC000023983014 556110762 /nfs/dbraw/zinc/11/07/62/556110762.db2.gz IQIAAHNGXXROPO-UHFFFAOYSA-N -1 3 453.546 4.218 50 10 JICAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c1O ZINC000018043742 556279476 /nfs/dbraw/zinc/27/94/76/556279476.db2.gz ABBJGWSFAACZDO-XJUOHMSHSA-N -1 3 464.905 4.414 50 10 JICAHM O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Br)ccc3[O-])[C@H]2C(=O)N1Cc1ccccc1 ZINC000100713576 569767478 /nfs/dbraw/zinc/76/74/78/569767478.db2.gz VHNYTVCNKBKVSK-BHIFYINESA-N -1 3 479.330 4.201 50 10 JICAHM Cc1nc2cc(N=Cc3c(C)[n-]n(-c4ccc(I)cc4)c3=O)ccc2[nH]1 ZINC000102959872 569829953 /nfs/dbraw/zinc/82/99/53/569829953.db2.gz PNGMDRAMLIFCDG-YBEGLDIGSA-N -1 3 457.275 4.194 50 10 JICAHM Cc1nc2ccc(N=Cc3c(C)[n-]n(-c4ccc(I)cc4)c3=O)cc2[nH]1 ZINC000102959872 569829954 /nfs/dbraw/zinc/82/99/54/569829954.db2.gz PNGMDRAMLIFCDG-YBEGLDIGSA-N -1 3 457.275 4.194 50 10 JICAHM CCOc1cc(/C=C2\SC(=S)N(Cc3ccco3)C2=O)cc(I)c1[O-] ZINC000001128028 194037604 /nfs/dbraw/zinc/03/76/04/194037604.db2.gz SXFZMAFYSPOUSQ-ZSOIEALJSA-N -1 3 487.340 4.390 50 10 JICAHM COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)c(OC)c1 ZINC000001237998 194078051 /nfs/dbraw/zinc/07/80/51/194078051.db2.gz QBKDDDJWTQOXSP-SXGWCWSVSA-N -1 3 479.377 4.013 50 10 JICAHM Cc1c(N[C@@H](c2c(C)n(C)n(-c3ccccc3)c2=O)c2ccccc2[O-])c(=O)n(-c2ccccc2)n1C ZINC000001314824 194083859 /nfs/dbraw/zinc/08/38/59/194083859.db2.gz SXMLOUSOJCDNQY-HHHXNRCGSA-N -1 3 495.583 4.189 50 10 JICAHM CC(C)N1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Cl)c2[O-])N3)C1 ZINC000022635638 519690590 /nfs/dbraw/zinc/69/05/90/519690590.db2.gz ANUZWMFKYZYRRF-MRXNPFEDSA-N -1 3 456.793 4.490 50 10 JICAHM CS(=O)(=O)N1N=C(c2ccccc2[O-])C[C@@H]1c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000009419060 555185874 /nfs/dbraw/zinc/18/58/74/555185874.db2.gz DHUCKLKDOICQEP-HSZRJFAPSA-N -1 3 458.543 4.356 50 10 JICAHM O=C1[C@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1 ZINC000013805010 555622870 /nfs/dbraw/zinc/62/28/70/555622870.db2.gz JKOBNXOZGUFQCX-UBFVSLLYSA-N -1 3 452.466 4.302 50 10 JICAHM CCOC(=O)N1CCC2(CC1)N=C(c1ccc3c(c1)OCO3)C[C@@H](c1cc(Cl)ccc1[O-])N2 ZINC000065298038 569670744 /nfs/dbraw/zinc/67/07/44/569670744.db2.gz VYOBYLQTSCFVMZ-IBGZPJMESA-N -1 3 471.941 4.247 50 10 biogenic JICAHM O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Br)ccc3[O-])[C@@H]2C(=O)N1Cc1ccccc1 ZINC000100713572 569767520 /nfs/dbraw/zinc/76/75/20/569767520.db2.gz VHNYTVCNKBKVSK-FDFHNCONSA-N -1 3 479.330 4.201 50 10 JICAHM COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc(Cl)ccc3[O-])C2=O)cc1OC ZINC000001186472 194064653 /nfs/dbraw/zinc/06/46/53/194064653.db2.gz NFAZCRFYOZIGCX-ZDLGFXPLSA-N -1 3 478.979 4.293 50 10 JICAHM COc1ccc([C@@H](c2ccc3c(ccc4c(C)cc(=O)oc43)c2[O-])N2CCOCC2)cc1OC ZINC000020714282 195205797 /nfs/dbraw/zinc/20/57/97/195205797.db2.gz VVYUIFPJDMHHCR-VWLOTQADSA-N -1 3 461.514 4.399 50 10 JICAHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Br)c1OCc1ccccc1F ZINC000009425687 521976660 /nfs/dbraw/zinc/97/66/60/521976660.db2.gz OLTBILABBKDFIL-MFOYZWKCSA-N -1 3 479.327 4.282 50 10 JICAHM CN(Cc1nnc(SCc2ccccn2)n1C[C@@H]1CCCO1)Cc1cc(Cl)ccc1[O-] ZINC000014992108 523607940 /nfs/dbraw/zinc/60/79/40/523607940.db2.gz IOYVTXGHJPDLLH-IBGZPJMESA-N -1 3 460.003 4.135 50 10 JICAHM O=C(c1cc2ccccc2c(CN2CCN(Cc3c(F)cccc3Cl)CC2)c1[O-])N1CCOCC1 ZINC000022800094 526639699 /nfs/dbraw/zinc/63/96/99/526639699.db2.gz FFBWCZFYPRXFPV-UHFFFAOYSA-N -1 3 497.998 4.128 50 10 JICAHM O=C(NN1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S)c1ccccc1[O-] ZINC000016735911 526842587 /nfs/dbraw/zinc/84/25/87/526842587.db2.gz GVRMRRNKGFYACJ-WQRHYEAKSA-N -1 3 467.484 4.107 50 10 JICAHM CS(=O)(=O)NCCc1ccc(C(=O)N[C@H](c2ccccc2)c2c([O-])ccc3ccccc32)s1 ZINC000010913761 555747036 /nfs/dbraw/zinc/74/70/36/555747036.db2.gz LRFONMNCCQJXCC-XMMPIXPASA-N -1 3 480.611 4.218 50 10 JICAHM CCOC(=O)c1sc(SCC(=O)c2cc(C)n(-c3cccc(Cl)c3)c2C)nc1[O-] ZINC000012592501 556087977 /nfs/dbraw/zinc/08/79/77/556087977.db2.gz NKBNMOKZZXKNFZ-KRWDZBQOSA-N -1 3 450.969 4.225 50 10 JICAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000017885941 556269670 /nfs/dbraw/zinc/26/96/70/556269670.db2.gz JAIXRIXGWKMHOY-VWPQPMDRSA-N -1 3 495.329 4.214 50 10 JICAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(Br)ccc2O)cc1 ZINC000102861264 569825040 /nfs/dbraw/zinc/82/50/40/569825040.db2.gz DEPWPUMCHQMHRH-FDFHNCONSA-N -1 3 495.329 4.214 50 10 JICAHM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000137536126 569865014 /nfs/dbraw/zinc/86/50/14/569865014.db2.gz NCMVZFVLJJQUDY-YTFSRNRJSA-N -1 3 492.919 4.365 50 10 JICAHM O=C([N-]N1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S)c1ccccc1Br ZINC000001237994 194078230 /nfs/dbraw/zinc/07/82/30/194078230.db2.gz YBVCEWNNYYWDHK-SXGWCWSVSA-N -1 3 458.362 4.477 50 10 JICAHM COc1ccc([C@H](c2ccc3c(ccc4c(C)cc(=O)oc43)c2[O-])N2CCOCC2)c(OC)c1 ZINC000020624959 195191255 /nfs/dbraw/zinc/19/12/55/195191255.db2.gz DAIYASWJUAUQQX-RUZDIDTESA-N -1 3 461.514 4.399 50 10 JICAHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2ccc(F)cc2F)N2CCc3ccccc32)cc1 ZINC000016837464 522248111 /nfs/dbraw/zinc/24/81/11/522248111.db2.gz UJVMKZBGNQJOFY-QHCPKHFHSA-N -1 3 457.546 4.113 50 10 JICAHM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccncc4)c3C)C(=O)[N-]C2=S)c(OC)c1 ZINC000009009310 524383969 /nfs/dbraw/zinc/38/39/69/524383969.db2.gz BKMYLLYLROZSPT-XDHOZWIPSA-N -1 3 462.531 4.178 50 10 JICAHM CCOc1cccc2c1OC1(CCN(C(C)=O)CC1)N1N=C(c3cc(Cl)ccc3[O-])C[C@@H]21 ZINC000010214550 555648148 /nfs/dbraw/zinc/64/81/48/555648148.db2.gz QPZGUPOSIBKQFE-FQEVSTJZSA-N -1 3 455.942 4.326 50 10 JICAHM CCCN1C(=O)/C(=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)c2ccccc21 ZINC000019800571 556377908 /nfs/dbraw/zinc/37/79/08/556377908.db2.gz GVFRCDUVZZBMSH-MSUUIHNZSA-N -1 3 457.964 4.013 50 10 JICAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000102744723 569819692 /nfs/dbraw/zinc/81/96/92/569819692.db2.gz JAIXRIXGWKMHOY-TUNNFDKTSA-N -1 3 495.329 4.214 50 10 JICAHM Cc1ccc(OCc2nc(SCC(=O)Nc3ccc4c(c3)C(=O)c3ccccc3C4=O)n[n-]2)cc1 ZINC000012529006 555998228 /nfs/dbraw/zinc/99/82/28/555998228.db2.gz KXMDWGGVKHLERD-UHFFFAOYSA-N -1 3 484.537 4.198 50 10 JICAHM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4ccncc4)c3C)C(=O)[N-]C2=S)c(OC)c1 ZINC000018211122 556311210 /nfs/dbraw/zinc/31/12/10/556311210.db2.gz BKMYLLYLROZSPT-UNOMPAQXSA-N -1 3 462.531 4.178 50 10 JICAHM COc1ccc(Br)cc1CN(C)Cc1c([O-])c(C(=O)N2CCOCC2)cc2ccccc21 ZINC000013121529 556338239 /nfs/dbraw/zinc/33/82/39/556338239.db2.gz JWHTZBCTXKRNAZ-UHFFFAOYSA-N -1 3 499.405 4.421 50 10 JICAHM COc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000065298105 569670697 /nfs/dbraw/zinc/67/06/97/569670697.db2.gz ZSCDJEDORYNZBM-NRFANRHFSA-N -1 3 472.383 4.026 50 10 biogenic JICAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2C)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000100723738 569767992 /nfs/dbraw/zinc/76/79/92/569767992.db2.gz IORQHUCVSKRCCL-CCDWMCETSA-N -1 3 457.530 4.121 50 10 JICAHM COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C([O-])c2ccccc2F)[C@@]12C(=O)Nc1ccccc12 ZINC000245312006 570063534 /nfs/dbraw/zinc/06/35/34/570063534.db2.gz RQHRUNVIBHBZCX-QNVWVOQGSA-N -1 3 482.511 4.397 50 10 JICAHM COc1cc(C(=O)NN2C(=O)/C(=C/c3ccc(Cl)cc3Cl)SC2=S)ccc1[O-] ZINC000001196213 194067372 /nfs/dbraw/zinc/06/73/72/194067372.db2.gz JTNLDPOCXWILIV-CHHVJCJISA-N -1 3 455.344 4.254 50 10 JICAHM Cc1oc2c(ccc([O-])c2CN2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(=O)c1-c1ccccc1 ZINC000020763690 195219490 /nfs/dbraw/zinc/21/94/90/195219490.db2.gz XODZJXAEIMMSOE-QUCCMNQESA-N -1 3 454.526 4.255 50 10 biogenic JICAHM O=C1c2cccc(N3CCN(Cc4cc(Cl)ccc4[O-])CC3)c2C(=O)N1Cc1ccccc1F ZINC000059314293 195397487 /nfs/dbraw/zinc/39/74/87/195397487.db2.gz VALRPWALTUFKDO-UHFFFAOYSA-N -1 3 479.939 4.303 50 10 JICAHM COc1ccc2c(c1)C=C[C@@H]1N2[C@@H](C(C)=O)C(=C([O-])c2cccs2)[C@]12C(=O)Nc1ccccc12 ZINC000009273107 555045370 /nfs/dbraw/zinc/04/53/70/555045370.db2.gz BRUAMEXMFBBSCU-IPVQETTRSA-N -1 3 470.550 4.319 50 10 JICAHM COc1ccc(N2CCN(Cc3nc(=O)c4c(-c5ccc(F)cc5)csc4[n-]3)CC2)cc1 ZINC000009442895 555215568 /nfs/dbraw/zinc/21/55/68/555215568.db2.gz MSSGUDDUVDBSRO-UHFFFAOYSA-N -1 3 450.539 4.122 50 10 JICAHM O=C(c1cc2ccccc2c(CN2CCN(Cc3ccc(Cl)s3)CC2)c1[O-])N1CCOCC1 ZINC000022920377 555974106 /nfs/dbraw/zinc/97/41/06/555974106.db2.gz CKJVXLHHHOYRRI-UHFFFAOYSA-N -1 3 486.037 4.051 50 10 JICAHM CC(C)N1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@@H](c3cc(Br)ccc3[O-])[C@H]2C1=O ZINC000101688516 569802858 /nfs/dbraw/zinc/80/28/58/569802858.db2.gz XAOGRWMRVCSFFX-FGTMMUONSA-N -1 3 465.731 4.063 50 10 JICAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1Br)ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000136602404 569864688 /nfs/dbraw/zinc/86/46/88/569864688.db2.gz MSXMJNKCPKGJFQ-PWRODBHTSA-N -1 3 465.303 4.206 50 10 JICAHM O=C1C2ON(c3ccccc3)[C@H](c3ccc([N+](=O)[O-])cc3[O-])[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000137800161 569865309 /nfs/dbraw/zinc/86/53/09/569865309.db2.gz HXJXFNLBXYUKAK-PWRODBHTSA-N -1 3 465.849 4.005 50 10 JICAHM COc1cccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c1O ZINC000143588434 569867623 /nfs/dbraw/zinc/86/76/23/569867623.db2.gz ABBJGWSFAACZDO-QZNHQXDQSA-N -1 3 464.905 4.414 50 10 JICAHM CCOc1cc(Br)c(Br)c(/C=C2/SC(=S)N(C)C2=O)c1[O-] ZINC000000975340 193994661 /nfs/dbraw/zinc/99/46/61/193994661.db2.gz DQKURDHGRSLBEU-RUDMXATFSA-N -1 3 453.177 4.147 50 10 JICAHM COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)c2=O)cc1 ZINC000020763263 195219192 /nfs/dbraw/zinc/21/91/92/195219192.db2.gz NRCKMRJQPMCRBH-QUCCMNQESA-N -1 3 484.552 4.264 50 10 biogenic JICAHM O=C1Nc2ccccc2[C@@]12C(=C([O-])c1ccc(Cl)cc1)C1(C(=O)c3ccccc3C1=O)N1CCC[C@H]12 ZINC000020410562 526677848 /nfs/dbraw/zinc/67/78/48/526677848.db2.gz YBVJGPLYZAYZHT-SNUWEPMUSA-N -1 3 496.950 4.325 50 10 biogenic JICAHM O=C(Nc1ccc2nccnc2c1)[C@@H]1C[C@@H](Sc2ccccn2)CN1Cc1ccccc1[O-] ZINC000014975123 527301882 /nfs/dbraw/zinc/30/18/82/527301882.db2.gz UXCWPMIZWKKXCA-KNQAVFIVSA-N -1 3 457.559 4.104 50 10 JICAHM CCOC(=O)N1CCC2(CC1)Oc1c(OCC)cccc1[C@@H]1CC(c3ccccc3[O-])=NN12 ZINC000010214494 555648248 /nfs/dbraw/zinc/64/82/48/555648248.db2.gz QOYKSTRBJPQFIK-FQEVSTJZSA-N -1 3 451.523 4.283 50 10 JICAHM O=S(=O)([N-]c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1cccc(C(F)(F)F)c1 ZINC000023229530 556032686 /nfs/dbraw/zinc/03/26/86/556032686.db2.gz YHSGZDAKNBZDIA-UHFFFAOYSA-N -1 3 474.457 4.446 50 10 JICAHM COc1cccc(C2=NC3(CCN(C(C)=O)CC3)N[C@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000065298127 569670732 /nfs/dbraw/zinc/67/07/32/569670732.db2.gz UVKJLLXKQCFEBV-NRFANRHFSA-N -1 3 472.383 4.026 50 10 biogenic JICAHM CN(C)c1ccc(/C=C2/N=C(c3ccccc3)N([N-]C(=O)c3ccccc3Br)C2=O)cc1 ZINC000000986078 553893468 /nfs/dbraw/zinc/89/34/68/553893468.db2.gz KTQHZFIUAIQNEG-CJLVFECKSA-N -1 3 489.373 4.490 50 10 JICAHM COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=C(C)NCCc1c[nH]c2ccc(Cl)cc12 ZINC000009059772 554878420 /nfs/dbraw/zinc/87/84/20/554878420.db2.gz MKHCSRVYTWBCHN-HAHDFKILSA-N -1 3 450.926 4.193 50 10 JICAHM O=C1[N-]C(=O)N(c2cccc3ccccc32)C(=O)C1=CNC1CCN(Cc2ccccc2)CC1 ZINC000019950342 555566909 /nfs/dbraw/zinc/56/69/09/555566909.db2.gz ONLUQGXWMYVFDR-QJOMJCCJSA-N -1 3 454.530 4.401 50 10 JICAHM [O-]c1c(I)cc(I)cc1CN1CCCCCCC1 ZINC000019635030 556359035 /nfs/dbraw/zinc/35/90/35/556359035.db2.gz ZHNQDSYRLBDTQC-UHFFFAOYSA-N -1 3 471.120 4.368 50 10 JICAHM O=C(Nc1cccc(N2CCN(CC3CC3)CC2)c1)c1cccc([N-]S(=O)(=O)c2cccs2)c1 ZINC000062566591 569611185 /nfs/dbraw/zinc/61/11/85/569611185.db2.gz JGIBEVNERSYADB-UHFFFAOYSA-N -1 3 496.658 4.333 50 10 JICAHM CC(=O)N1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@@H](c1cc(Br)ccc1[O-])N2 ZINC000065298091 569670675 /nfs/dbraw/zinc/67/06/75/569670675.db2.gz KUPHKSSOJDCANN-NRFANRHFSA-N -1 3 456.384 4.325 50 10 biogenic JICAHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000013768324 555613476 /nfs/dbraw/zinc/61/34/76/555613476.db2.gz SEACTRIXNQFUIF-QHAWAJNXSA-N -1 3 483.293 4.345 50 10 JICAHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Br)c1OCc1cccc(F)c1 ZINC000013942877 555654233 /nfs/dbraw/zinc/65/42/33/555654233.db2.gz WILMISFNWACLDH-MFOYZWKCSA-N -1 3 479.327 4.282 50 10 JICAHM COc1ccc2ccc([O-])c(CN3CCc4cc(S(=O)(=O)N5CCCCC5)ccc43)c2c1 ZINC000089467161 569718650 /nfs/dbraw/zinc/71/86/50/569718650.db2.gz OXMVPSVVWZKZNV-UHFFFAOYSA-N -1 3 452.576 4.291 50 10 JICAHM COc1cccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c1O ZINC000101050336 569780558 /nfs/dbraw/zinc/78/05/58/569780558.db2.gz ABBJGWSFAACZDO-XPNTWCBSSA-N -1 3 464.905 4.414 50 10 JICAHM COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C([O-])c2ccccc2F)[C@@]12C(=O)Nc1ccccc12 ZINC000245312004 570063602 /nfs/dbraw/zinc/06/36/02/570063602.db2.gz RQHRUNVIBHBZCX-OSSDZZHWSA-N -1 3 482.511 4.397 50 10 JICAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCc1ccccc1Cl ZINC000018254466 522935534 /nfs/dbraw/zinc/93/55/34/522935534.db2.gz KJDWJVSYKGVXEJ-DEDYPNTBSA-N -1 3 454.939 4.279 50 10 JICAHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)S1 ZINC000001112558 553909721 /nfs/dbraw/zinc/90/97/21/553909721.db2.gz QWFPFWXHCHURKA-MFOYZWKCSA-N -1 3 476.308 4.043 50 10 JICAHM O=C1/C(=C\c2ccc([O-])c(I)c2)SC(=S)N1c1ccc([N+](=O)[O-])cc1 ZINC000009233850 555007085 /nfs/dbraw/zinc/00/70/85/555007085.db2.gz KBCKASLYTVBHMV-RIYZIHGNSA-N -1 3 484.296 4.311 50 10 JICAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2C)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000011917810 555868572 /nfs/dbraw/zinc/86/85/72/555868572.db2.gz IORQHUCVSKRCCL-DSNGMDLFSA-N -1 3 457.530 4.121 50 10 JICAHM CC(=O)N1CCC2(CC1)N=C(c1ccc(C)cc1)C[C@H](c1cc(Br)ccc1[O-])N2 ZINC000065298094 569670690 /nfs/dbraw/zinc/67/06/90/569670690.db2.gz KUPHKSSOJDCANN-OAQYLSRUSA-N -1 3 456.384 4.325 50 10 biogenic JICAHM CN(C)c1ccc([C@H](C[N-]S(=O)(=O)c2ccc(F)cc2F)N2CCc3ccccc3C2)cc1 ZINC000035243951 569678797 /nfs/dbraw/zinc/67/87/97/569678797.db2.gz OPZTWTMSNZSJBD-DEOSSOPVSA-N -1 3 471.573 4.109 50 10 JICAHM COc1ccc(-c2coc3c(CN4C[C@H]5C[C@@H](C4)Cn4c(=O)cccc45)c([O-])cc(C)c3c2=O)cc1 ZINC000085387556 569709795 /nfs/dbraw/zinc/70/97/95/569709795.db2.gz YCCXSMJKAKHBLC-AZUAARDMSA-N -1 3 484.552 4.264 50 10 JICAHM COc1cc(/C=C2/C(=O)N(c3ccccc3Cl)N=C2C)cc(I)c1[O-] ZINC000096593633 569742158 /nfs/dbraw/zinc/74/21/58/569742158.db2.gz VDLVSCYSOXYKDL-KPKJPENVSA-N -1 3 468.678 4.465 50 10 JICAHM COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)c2=O)cc1 ZINC000217538845 569880256 /nfs/dbraw/zinc/88/02/56/569880256.db2.gz NRCKMRJQPMCRBH-AZUAARDMSA-N -1 3 484.552 4.264 50 10 JICAHM O=C(c1ccco1)c1coc2ccc([O-])c(CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c12 ZINC000218084318 569882651 /nfs/dbraw/zinc/88/26/51/569882651.db2.gz ARLYJAQTFQCVQV-UHFFFAOYSA-N -1 3 460.486 4.009 50 10 biogenic JICAHM COC(=O)c1ccc(N2C(=O)/C(=C\c3cc(Br)c([O-])c(OC)c3)SC2=S)cc1 ZINC000000967134 553886721 /nfs/dbraw/zinc/88/67/21/553886721.db2.gz YWENCFPSKCRGNY-OQLLNIDSSA-N -1 3 480.361 4.356 50 10 JICAHM Cn1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)c2ccccc21 ZINC000002454149 554221443 /nfs/dbraw/zinc/22/14/43/554221443.db2.gz AHYKXACAFUHUDH-YVLHZVERSA-N -1 3 472.389 4.487 50 10 JICAHM O=C1[C@H]2C(=C([O-])N1c1ccccc1Br)ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000013688067 555581186 /nfs/dbraw/zinc/58/11/86/555581186.db2.gz MSXMJNKCPKGJFQ-NJDAHSKKSA-N -1 3 465.303 4.206 50 10 JICAHM O=C(NC[C@@H]1CCCO1)c1cc2cc(C3(O)CCN(Cc4cc(Cl)ccc4[O-])CC3)ccc2o1 ZINC000015007088 555851526 /nfs/dbraw/zinc/85/15/26/555851526.db2.gz DOJBLMLPAGTTFR-NRFANRHFSA-N -1 3 484.980 4.184 50 10 JICAHM COc1ccc(-c2nc3ccccc3c(=O)n2NCc2cc(Br)ccc2[O-])cc1 ZINC000027532152 556292434 /nfs/dbraw/zinc/29/24/34/556292434.db2.gz ORXMYMHPIDTBNH-UHFFFAOYSA-N -1 3 452.308 4.284 50 10 JICAHM COc1cccc(C2=NC3(CCN(C(C)=O)CC3)N[C@@H](c3cc(Br)ccc3[O-])C2)c1 ZINC000065298129 569670683 /nfs/dbraw/zinc/67/06/83/569670683.db2.gz UVKJLLXKQCFEBV-OAQYLSRUSA-N -1 3 472.383 4.026 50 10 biogenic JICAHM CN(C)c1ccc([C@@H](C[N-]S(=O)(=O)c2ccc(F)cc2F)N2CCc3ccccc3C2)cc1 ZINC000035243949 569678813 /nfs/dbraw/zinc/67/88/13/569678813.db2.gz OPZTWTMSNZSJBD-XMMPIXPASA-N -1 3 471.573 4.109 50 10 JICAHM COc1cc(/C=C2/C(=O)N(c3cccc(Cl)c3)N=C2C)cc(I)c1[O-] ZINC000105927247 569853588 /nfs/dbraw/zinc/85/35/88/569853588.db2.gz ZHINACFRTYJZSA-MKMNVTDBSA-N -1 3 468.678 4.465 50 10 JICAHM O=C1[C@@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@H]2c1ccc(O)c(O)c1 ZINC000137915408 569865399 /nfs/dbraw/zinc/86/53/99/569865399.db2.gz JKOBNXOZGUFQCX-CCDWMCETSA-N -1 3 452.466 4.302 50 10 JICAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(Br)ccc2O)cc1 ZINC000229967864 570042820 /nfs/dbraw/zinc/04/28/20/570042820.db2.gz DEPWPUMCHQMHRH-BHDDXSALSA-N -1 3 495.329 4.214 50 10 JICAHM CC1=C(C(=O)Nc2ccc(Cl)cc2)[C@H](c2cc(Br)ccc2[O-])NC(=S)N1 ZINC000000799783 193915227 /nfs/dbraw/zinc/91/52/27/193915227.db2.gz GXOZAVCOZLINCM-INIZCTEOSA-N -1 3 452.761 4.240 50 10 JICAHM Cc1cc(C(=O)COC(=O)C[N-]S(=O)(=O)C=Cc2ccccc2)c(C)n1-c1ccc(C)c(C)c1 ZINC000003297776 194271338 /nfs/dbraw/zinc/27/13/38/194271338.db2.gz CVZKNIKDGXDQJX-OUKQBFOZSA-N -1 3 480.586 4.027 50 10 JICAHM CN(C)c1ccc(/C=C2\N=C(c3ccccc3)N([N-]C(=O)c3ccccc3Br)C2=O)cc1 ZINC000000986079 553893479 /nfs/dbraw/zinc/89/34/79/553893479.db2.gz KTQHZFIUAIQNEG-JWGURIENSA-N -1 3 489.373 4.490 50 10 JICAHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCc1c[nH]c2ccc(F)cc12 ZINC000009060351 554878622 /nfs/dbraw/zinc/87/86/22/554878622.db2.gz BYWCGFMGBPSTTI-UCQKPKSFSA-N -1 3 491.548 4.289 50 10 JICAHM COc1cc(/C=C2\SC(=S)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1[O-] ZINC000013602671 555530741 /nfs/dbraw/zinc/53/07/41/555530741.db2.gz IOQGSTMJNFWAQC-ZSOIEALJSA-N -1 3 467.322 4.477 50 10 JICAHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@@H]2c1cc(Br)ccc1O ZINC000013768322 555613471 /nfs/dbraw/zinc/61/34/71/555613471.db2.gz SEACTRIXNQFUIF-NJDAHSKKSA-N -1 3 483.293 4.345 50 10 JICAHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc(OC)c2O)cc1 ZINC000102735429 569818589 /nfs/dbraw/zinc/81/85/89/569818589.db2.gz GJVVOBSDBLTNQQ-GIFXNVAJSA-N -1 3 474.513 4.241 50 10 JICAHM O=C([N-]N1C(=O)/C(=C\c2ccc(Cl)c([N+](=O)[O-])c2)SC1=S)c1ccccc1Cl ZINC000013533383 555487986 /nfs/dbraw/zinc/48/79/86/555487986.db2.gz NZUDLXSEXYXSKT-RIYZIHGNSA-N -1 3 454.316 4.448 50 10 JICAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000101268017 569788556 /nfs/dbraw/zinc/78/85/56/569788556.db2.gz JZDDPAXVSIKVSU-TZRRMPRUSA-N -1 3 477.948 4.466 50 10 JICAHM CC(C)N1C(=O)[C@@H]2ON(c3ccc(Cl)cc3)[C@H](c3cc(Br)ccc3[O-])[C@@H]2C1=O ZINC000229968634 570042888 /nfs/dbraw/zinc/04/28/88/570042888.db2.gz XAOGRWMRVCSFFX-RCCFBDPRSA-N -1 3 465.731 4.063 50 10 JICAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc(OC)c2O)cc1 ZINC000229998376 570043206 /nfs/dbraw/zinc/04/32/06/570043206.db2.gz GJVVOBSDBLTNQQ-JBRSBNLGSA-N -1 3 474.513 4.241 50 10 JICAHM COC(=O)CCCCCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)SC1=S ZINC000001768408 194135690 /nfs/dbraw/zinc/13/56/90/194135690.db2.gz FOEPYNIGMYSDSL-GXDHUFHOSA-N -1 3 474.398 4.098 50 10 JICAHM COc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000065298107 523873097 /nfs/dbraw/zinc/87/30/97/523873097.db2.gz ZSCDJEDORYNZBM-OAQYLSRUSA-N -1 3 472.383 4.026 50 10 biogenic JICAHM COc1ccc(OC)c(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)c1 ZINC000013714193 555591810 /nfs/dbraw/zinc/59/18/10/555591810.db2.gz CYDMFIRNRANBLT-YBEGLDIGSA-N -1 3 479.377 4.013 50 10 JICAHM CCOC(=O)c1[n-]c2ccc(F)cc2c1/N=N/N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020029038 555604439 /nfs/dbraw/zinc/60/44/39/555604439.db2.gz SJSLGMJFVBPZOR-CYYJNZCTSA-N -1 3 453.474 4.029 50 10 JICAHM CCOc1ccc(C2=NC3(CCN(C(C)=O)CC3)N[C@@H](c3cc(Br)ccc3[O-])C2)cc1 ZINC000065298121 569670754 /nfs/dbraw/zinc/67/07/54/569670754.db2.gz PMYWDMCWKFLZCR-JOCHJYFZSA-N -1 3 486.410 4.416 50 10 biogenic JICAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000238900788 570047613 /nfs/dbraw/zinc/04/76/13/570047613.db2.gz JZDDPAXVSIKVSU-WXFUMESZSA-N -1 3 477.948 4.466 50 10 JICAHM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccncc1 ZINC000008400418 554575480 /nfs/dbraw/zinc/57/54/80/554575480.db2.gz MNEZOIUTPUNDIC-XDHOZWIPSA-N -1 3 481.375 4.083 50 10 JICAHM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)c(C)n1-c1ccncc1 ZINC000009264990 555040337 /nfs/dbraw/zinc/04/03/37/555040337.db2.gz RGKOOMATFPFUFD-LDADJPATSA-N -1 3 450.951 4.282 50 10 JICAHM O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000020060218 555623157 /nfs/dbraw/zinc/62/31/57/555623157.db2.gz MRJIAYAOKOGDKM-QHAWAJNXSA-N -1 3 465.303 4.206 50 10 JICAHM COc1ccc(CN2C(=O)c3cccc(N4CCN(Cc5cc(Cl)ccc5[O-])CC4)c3C2=O)cc1 ZINC000064103391 569616434 /nfs/dbraw/zinc/61/64/34/569616434.db2.gz HAYXZNNLFKXJPF-UHFFFAOYSA-N -1 3 491.975 4.173 50 10 JICAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000136318818 569864611 /nfs/dbraw/zinc/86/46/11/569864611.db2.gz CTSDDQDYGXRWQH-PCCBWWKXSA-N -1 3 465.303 4.206 50 10 JICAHM