smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(I)c3)C2=O)cc1 ZINC000001407317 194116051 /nfs/dbraw/zinc/11/60/51/194116051.db2.gz QNVCBDTWYPAENZ-XNTDXEJSSA-N 0 2 492.269 3.365 50 10 JGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)NCCOC)c4ccccc34)C2=O)cc1 ZINC000002993308 194197281 /nfs/dbraw/zinc/19/72/81/194197281.db2.gz QTVRWXXJMIOFTC-KGENOOAVSA-N 0 2 490.516 3.309 50 10 JGCALN O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(Cc2c(O)c(Cl)cc(Cl)c2O)CC1 ZINC000012852501 195155204 /nfs/dbraw/zinc/15/52/04/195155204.db2.gz AIFLHTXLNORYAQ-UHFFFAOYSA-N 0 2 489.377 3.072 50 10 JGCALN COc1c2c(cc(CCN(C)C(C)=O)c1C=C1C(=O)NC(=O)N(c3ccccc3C)C1=O)OCO2 ZINC000033685765 521885505 /nfs/dbraw/zinc/88/55/05/521885505.db2.gz XHLNFGQJSROEDP-LDADJPATSA-N 0 2 479.489 3.260 50 10 biogenic JGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3C)C2=O)cc(OC)c1OC ZINC000001206226 521961572 /nfs/dbraw/zinc/96/15/72/521961572.db2.gz URJPVPFFDLBRQW-RIYZIHGNSA-N 0 2 475.295 3.450 50 10 JGCALN COc1cc(Br)cc(/C=C2\C(=O)NN(c3cccc(Br)c3)C2=O)c1O ZINC000009833675 522024259 /nfs/dbraw/zinc/02/42/59/522024259.db2.gz ROCSAKAXVUYFDF-AWNIVKPZSA-N 0 2 468.101 3.387 50 10 JGCALN COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c1O ZINC000009259620 522972181 /nfs/dbraw/zinc/97/21/81/522972181.db2.gz WZKOPJLNIFERRZ-QPEQYQDCSA-N 0 2 476.239 3.046 50 10 JGCALN Cc1oc2c(ccc([O-])c2C[NH+]2CCN(CCO)CC2)c(=O)c1-c1ccc(Br)cc1 ZINC000020436958 526779510 /nfs/dbraw/zinc/77/95/10/526779510.db2.gz MEITZZGMFOAXBO-UHFFFAOYSA-N 0 2 473.367 3.346 50 10 JGCALN Cc1oc2c(ccc([O-])c2CN2CC[NH+](CCO)CC2)c(=O)c1-c1ccc(Br)cc1 ZINC000020436958 526779516 /nfs/dbraw/zinc/77/95/16/526779516.db2.gz MEITZZGMFOAXBO-UHFFFAOYSA-N 0 2 473.367 3.346 50 10 JGCALN Cc1ccccc1N1C(=O)NC(=O)C(=CN[C@@H](Cc2c[nH]c3ccccc23)C(=O)OC(C)C)C1=O ZINC000002209306 554094048 /nfs/dbraw/zinc/09/40/48/554094048.db2.gz SXUMTPRRAHSENO-PHJXOXRPSA-N 0 2 474.517 3.096 50 10 JGCALN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1cc(Br)ccc1O ZINC000008435021 554586935 /nfs/dbraw/zinc/58/69/35/554586935.db2.gz DQAOTSSEVUNJJB-JYRVWZFOSA-N 0 2 485.075 3.221 50 10 JGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000009310625 555086565 /nfs/dbraw/zinc/08/65/65/555086565.db2.gz MLJXMLFZWXYHAN-HMAPJEAMSA-N 0 2 495.491 3.466 50 10 JGCALN Cc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000013546432 555490011 /nfs/dbraw/zinc/49/00/11/555490011.db2.gz ZPJVCGCFJQVACQ-DJKKODMXSA-N 0 2 474.429 3.397 50 10 JGCALN COc1ccc(N2CCN(C(=O)Cc3csc(NS(=O)(=O)c4ccc(C)cc4)n3)CC2)cc1 ZINC000009828558 555526369 /nfs/dbraw/zinc/52/63/69/555526369.db2.gz NLFAWIFLKMWYOM-UHFFFAOYSA-N 0 2 486.619 3.152 50 10 JGCALN COC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000015013089 555854680 /nfs/dbraw/zinc/85/46/80/555854680.db2.gz YXJTWAQSDLMDRK-MFOYZWKCSA-N 0 2 451.866 3.443 50 10 JGCALN COc1cc([N+](=O)[O-])cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)c1O ZINC000022147483 555881891 /nfs/dbraw/zinc/88/18/91/555881891.db2.gz WZKOPJLNIFERRZ-NTUHNPAUSA-N 0 2 476.239 3.046 50 10 JGCALN Cc1cccc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2)c1 ZINC000015722985 555958067 /nfs/dbraw/zinc/95/80/67/555958067.db2.gz YSRZXFCROLBQOM-QNGOZBTKSA-N 0 2 476.514 3.375 50 10 JGCALN COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)C2=O)cc1 ZINC000027534270 556293838 /nfs/dbraw/zinc/29/38/38/556293838.db2.gz VNMLMCZKFKVSRU-WQRHYEAKSA-N 0 2 463.402 3.111 50 10 JGCALN COC(=O)C[C@@H](c1ccco1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096113779 569732889 /nfs/dbraw/zinc/73/28/89/569732889.db2.gz KDSKOIHENZZWTE-NSHDSACASA-N 0 2 454.387 3.276 50 10 biogenic JGCALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000101765140 569804260 /nfs/dbraw/zinc/80/42/60/569804260.db2.gz FWKVQVZBSXKJLN-JOCHJYFZSA-N 0 2 489.576 3.224 50 10 JGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c(Br)cc1O ZINC000001214924 194072373 /nfs/dbraw/zinc/07/23/73/194072373.db2.gz MITRYAAFUWVPCV-WUXMJOGZSA-N 0 2 451.660 3.483 50 10 JGCALN COCCNC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)c2ccccc21 ZINC000002993525 194197259 /nfs/dbraw/zinc/19/72/59/194197259.db2.gz RGNKHROAVWPUAI-DEDYPNTBSA-N 0 2 460.490 3.219 50 10 JGCALN COc1ccccc1-c1c(=O)c2ccc([O-])c(C[NH+]3CCN(CCO)CC3)c2oc1C(F)(F)F ZINC000020358360 524264111 /nfs/dbraw/zinc/26/41/11/524264111.db2.gz RHGHTSSGIIZCFP-UHFFFAOYSA-N 0 2 478.467 3.303 50 10 JGCALN COc1ccccc1-c1c(=O)c2ccc([O-])c(CN3CC[NH+](CCO)CC3)c2oc1C(F)(F)F ZINC000020358360 524264117 /nfs/dbraw/zinc/26/41/17/524264117.db2.gz RHGHTSSGIIZCFP-UHFFFAOYSA-N 0 2 478.467 3.303 50 10 JGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OC)c(OC)c3)C2=O)cc1 ZINC000001207465 524392007 /nfs/dbraw/zinc/39/20/07/524392007.db2.gz BBSRGVSHUJSZNW-RIYZIHGNSA-N 0 2 461.268 3.141 50 10 JGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(I)c3)C2=O)c1C ZINC000001154140 524534300 /nfs/dbraw/zinc/53/43/00/524534300.db2.gz ZMLFPUMEXXYUEF-MDWZMJQESA-N 0 2 462.243 3.280 50 10 JGCALN COc1cccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCN(CCO)CC4)c3oc2C(F)(F)F)c1 ZINC000020439895 526240363 /nfs/dbraw/zinc/24/03/63/526240363.db2.gz CZIWJABTHVSPJR-UHFFFAOYSA-N 0 2 494.466 3.428 50 10 JGCALN COc1cccc(Oc2c(=O)c3ccc([O-])c(CN4CC[NH+](CCO)CC4)c3oc2C(F)(F)F)c1 ZINC000020439895 526240366 /nfs/dbraw/zinc/24/03/66/526240366.db2.gz CZIWJABTHVSPJR-UHFFFAOYSA-N 0 2 494.466 3.428 50 10 JGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Br)c(N2CCOCC2)o1 ZINC000001169922 553922279 /nfs/dbraw/zinc/92/22/79/553922279.db2.gz FNKBMWHPASNBQE-NTEUORMPSA-N 0 2 480.702 3.199 50 10 JGCALN CCOC(=O)CSCCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1OC ZINC000009553476 555349695 /nfs/dbraw/zinc/34/96/95/555349695.db2.gz OUQFMVUPZDFKPN-QGOAFFKASA-N 0 2 498.557 3.345 50 10 JGCALN COc1nccnc1NS(=O)(=O)c1ccc(NC=C2C(C)=NN(c3ccc(C)cc3)C2=O)cc1 ZINC000013575807 555514692 /nfs/dbraw/zinc/51/46/92/555514692.db2.gz FVCINIZVFKPCGV-ZHZULCJRSA-N 0 2 478.534 3.313 50 10 JGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Br)c3)C2=O)cc1Cl ZINC000013881162 555639606 /nfs/dbraw/zinc/63/96/06/555639606.db2.gz LEVFCSBOJOBIPU-WDZFZDKYSA-N 0 2 451.660 3.483 50 10 JGCALN COc1cc(OC)c([N+](=O)[O-])cc1/C=C1/C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000022135441 555880839 /nfs/dbraw/zinc/88/08/39/555880839.db2.gz GCQXWUMOMUZAPF-QPEQYQDCSA-N 0 2 476.239 3.041 50 10 JGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1O ZINC000022239176 555894777 /nfs/dbraw/zinc/89/47/77/555894777.db2.gz ZUSXLJOFGSTBTJ-UXBLZVDNSA-N 0 2 451.660 3.483 50 10 JGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC ZINC000015723461 555958415 /nfs/dbraw/zinc/95/84/15/555958415.db2.gz PDIIXVCQNUVZMY-RIYZIHGNSA-N 0 2 461.268 3.141 50 10 JGCALN CCN(CC)c1ccc(C=C2C(=O)NC(=O)N(c3ccc(N(CC)CCO)cc3)C2=O)cc1 ZINC000017250781 556247844 /nfs/dbraw/zinc/24/78/44/556247844.db2.gz PPEGGFBYCXHYDI-XLNRJJMWSA-N 0 2 450.539 3.222 50 10 JGCALN COc1cc(-c2nc3ccccc3c(=O)n2NCc2cccc([N+](=O)[O-])c2O)cc(OC)c1OC ZINC000027532164 556292458 /nfs/dbraw/zinc/29/24/58/556292458.db2.gz QFZDADYODLWXCW-UHFFFAOYSA-N 0 2 478.461 3.447 50 10 JGCALN COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCc2cc([N+](=O)[O-])ccc2O)cc1 ZINC000089365600 569718201 /nfs/dbraw/zinc/71/82/01/569718201.db2.gz QIYCLMZSPUCAAZ-UHFFFAOYSA-N 0 2 471.491 3.064 50 10 JGCALN CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000103250464 569834170 /nfs/dbraw/zinc/83/41/70/569834170.db2.gz MUPSJOGBXWURCL-XMHGGMMESA-N 0 2 456.524 3.445 50 10 JGCALN COC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000001219315 194073722 /nfs/dbraw/zinc/07/37/22/194073722.db2.gz IYMXYJQKDJOLRZ-YVLHZVERSA-N 0 2 482.290 3.243 50 10 JGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(I)c3)C2=O)cc1 ZINC000001155054 521038722 /nfs/dbraw/zinc/03/87/22/521038722.db2.gz QZDDADBGOVIYGU-NTEUORMPSA-N 0 2 478.242 3.062 50 10 JGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OC ZINC000001195554 521964156 /nfs/dbraw/zinc/96/41/56/521964156.db2.gz GBMATOMSDMGENE-RIYZIHGNSA-N 0 2 492.269 3.283 50 10 JGCALN COCCNC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000008663735 523900546 /nfs/dbraw/zinc/90/05/46/523900546.db2.gz FCMWHUORSXJOFF-SFQUDFHCSA-N 0 2 464.453 3.050 50 10 JGCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(N4CCOCC4)c(Br)c3)C2=O)c1 ZINC000016193536 524534086 /nfs/dbraw/zinc/53/40/86/524534086.db2.gz INPWMJASPLSBJN-GHRIWEEISA-N 0 2 485.338 3.173 50 10 JGCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(I)c3)C2=O)cc1C ZINC000001186517 524926896 /nfs/dbraw/zinc/92/68/96/524926896.db2.gz GNOOBBGKSDECLP-RIYZIHGNSA-N 0 2 462.243 3.280 50 10 JGCALN Cc1ccccc1NS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000016362977 525271732 /nfs/dbraw/zinc/27/17/32/525271732.db2.gz KNOQUKVUQBTVQG-HKWRFOASSA-N 0 2 476.514 3.375 50 10 JGCALN O=C1N=C(N2CCN(c3ccccc3[N+](=O)[O-])CC2)S/C1=C/c1ccc(O)c([N+](=O)[O-])c1 ZINC000036213205 527044681 /nfs/dbraw/zinc/04/46/81/527044681.db2.gz LETJXKGJEHKCNH-LDADJPATSA-N 0 2 455.452 3.001 50 10 JGCALN O=c1c(-c2ccc(Br)cc2)coc2c1ccc([O-])c2C[NH+]1CCN(CCO)CC1 ZINC000020358498 527449782 /nfs/dbraw/zinc/44/97/82/527449782.db2.gz LYMAOOVOHKCMBK-UHFFFAOYSA-N 0 2 459.340 3.038 50 10 JGCALN O=c1c(-c2ccc(Br)cc2)coc2c1ccc([O-])c2CN1CC[NH+](CCO)CC1 ZINC000020358498 527449785 /nfs/dbraw/zinc/44/97/85/527449785.db2.gz LYMAOOVOHKCMBK-UHFFFAOYSA-N 0 2 459.340 3.038 50 10 JGCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(OC)c1OC ZINC000002280076 554130568 /nfs/dbraw/zinc/13/05/68/554130568.db2.gz GYUPBMXSAYOUTI-ZROIWOOFSA-N 0 2 450.369 3.398 50 10 JGCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc(OC)c1OC ZINC000002323773 554148473 /nfs/dbraw/zinc/14/84/73/554148473.db2.gz VMLHIYCJVHAMSL-AUWJEWJLSA-N 0 2 450.369 3.398 50 10 JGCALN COc1ccc(-c2nnc(NC=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)s2)cc1 ZINC000008425507 554580479 /nfs/dbraw/zinc/58/04/79/554580479.db2.gz XYNQUMQKFWRBNK-GDNBJRDFSA-N 0 2 455.883 3.446 50 10 JGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ncc(Br)cc3Br)C2=O)cc1 ZINC000008440460 554591204 /nfs/dbraw/zinc/59/12/04/554591204.db2.gz UZSUNNUMJPQCDX-WQLSENKSSA-N 0 2 480.116 3.494 50 10 JGCALN CCOC(=O)CSCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1OC ZINC000008843102 554740300 /nfs/dbraw/zinc/74/03/00/554740300.db2.gz MZWWQTDGCXIAML-UYRXBGFRSA-N 0 2 498.557 3.345 50 10 JGCALN COc1cc(Br)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)c1O ZINC000009310961 555087287 /nfs/dbraw/zinc/08/72/87/555087287.db2.gz XYVDICYPTOKBNJ-NTUHNPAUSA-N 0 2 451.660 3.483 50 10 JGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1O ZINC000009311088 555087302 /nfs/dbraw/zinc/08/73/02/555087302.db2.gz XUXBEDPJXYCIMP-WUXMJOGZSA-N 0 2 498.660 3.325 50 10 JGCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(I)c1O ZINC000015837446 556020966 /nfs/dbraw/zinc/02/09/66/556020966.db2.gz HMMSPNWJNCLYJB-XFFZJAGNSA-N 0 2 496.232 3.201 50 10 JGCALN CC(=O)NCCc1c(C=C2C(=O)NC(=O)N(c3ccccc3Cl)C2=O)[nH]c2ccccc21 ZINC000017206680 556240726 /nfs/dbraw/zinc/24/07/26/556240726.db2.gz QSBFVGRRPSLMHD-FOWTUZBSSA-N 0 2 450.882 3.371 50 10 JGCALN COc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](c3ccccc3)c3cc([N+](=O)[O-])ccc3[O-])CC2)cc1 ZINC000032801333 556496575 /nfs/dbraw/zinc/49/65/75/556496575.db2.gz OBGZQXFGZNRPOL-DEOSSOPVSA-N 0 2 483.546 3.405 50 10 JGCALN COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2cccc4nsnc42)n(C)c(=O)n3C)cc1 ZINC000064591919 569622155 /nfs/dbraw/zinc/62/21/55/569622155.db2.gz ADRFMCRIGQHYNY-UHFFFAOYSA-N 0 2 497.558 3.483 50 10 JGCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100037584 569751724 /nfs/dbraw/zinc/75/17/24/569751724.db2.gz GXKPQPKZHAAGFT-XSFVSMFZSA-N 0 2 460.943 3.079 50 10 JGCALN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000101077956 569781672 /nfs/dbraw/zinc/78/16/72/569781672.db2.gz HNWFRBUQKZFSOW-LDADJPATSA-N 0 2 463.357 3.418 50 10 JGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc4c3C(=O)c3ccccc3C4=O)C2=O)cc1 ZINC000102436561 569813167 /nfs/dbraw/zinc/81/31/67/569813167.db2.gz LHPIFSYEGPEYMZ-UYRXBGFRSA-N 0 2 451.438 3.349 50 10 JGCALN Cc1cccc(NC(=O)COc2cccc(/C=C3/C(=O)NC(=O)N(c4ccc(O)cc4)C3=O)c2)c1 ZINC000409262491 570187766 /nfs/dbraw/zinc/18/77/66/570187766.db2.gz FJBFRAHXWLTPCH-HMAPJEAMSA-N 0 2 471.469 3.385 50 10 JGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(N4CCOCC4)o3)C2=O)c1C ZINC000001010898 194002936 /nfs/dbraw/zinc/00/29/36/194002936.db2.gz CIKDVWFNRWJVCK-XNTDXEJSSA-N 0 2 474.311 3.162 50 10 JGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(O)c(I)c1 ZINC000001214889 194072335 /nfs/dbraw/zinc/07/23/35/194072335.db2.gz PUQVTTKWGNPMPE-KPKJPENVSA-N 0 2 468.634 3.317 50 10 JGCALN COC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000001220702 194073924 /nfs/dbraw/zinc/07/39/24/194073924.db2.gz RUTTWPHIRZXGIF-RQZCQDPDSA-N 0 2 482.290 3.448 50 10 JGCALN COC(=O)c1ccccc1-n1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1C ZINC000009259781 522255582 /nfs/dbraw/zinc/25/55/82/522255582.db2.gz WZLSVBZNQYWEFX-YBFXNURJSA-N 0 2 487.468 3.276 50 10 JGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OC)cc3OC)C2=O)cc1 ZINC000001206207 524391796 /nfs/dbraw/zinc/39/17/96/524391796.db2.gz LCFKRSVPUNDEMH-RIYZIHGNSA-N 0 2 461.268 3.141 50 10 JGCALN O=C1NC(=O)N(c2ccc(F)cc2)C(=O)C1=CNc1ccc(N2CCOCC2)c(Br)c1 ZINC000016193640 527049033 /nfs/dbraw/zinc/04/90/33/527049033.db2.gz ZBBMMIXXTCBLAN-FOWTUZBSSA-N 0 2 489.301 3.004 50 10 JGCALN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C/c1cc(Br)ccc1O ZINC000033334117 527081649 /nfs/dbraw/zinc/08/16/49/527081649.db2.gz DQAOTSSEVUNJJB-MDWZMJQESA-N 0 2 485.075 3.221 50 10 JGCALN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C/C=C/c1cccc([N+](=O)[O-])c1 ZINC000002054852 554013176 /nfs/dbraw/zinc/01/31/76/554013176.db2.gz SSOVBTIMWNZZRO-NKJMRRHMSA-N 0 2 461.215 3.217 50 10 JGCALN Cn1cc(/C=C2/C(=O)NC(=O)N(c3ccc(I)cc3)C2=O)c2ccccc21 ZINC000002281323 554131144 /nfs/dbraw/zinc/13/11/44/554131144.db2.gz PNKUGOZNIUUMAE-YBEGLDIGSA-N 0 2 471.254 3.449 50 10 JGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1O ZINC000008770071 554670295 /nfs/dbraw/zinc/67/02/95/554670295.db2.gz BJOZHLNEJINALC-NTUHNPAUSA-N 0 2 461.268 3.351 50 10 JGCALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000008871927 554767889 /nfs/dbraw/zinc/76/78/89/554767889.db2.gz OAHBPJDICLGKSG-MRXNPFEDSA-N 0 2 490.412 3.268 50 10 JGCALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000008871927 554767891 /nfs/dbraw/zinc/76/78/91/554767891.db2.gz OAHBPJDICLGKSG-MRXNPFEDSA-N 0 2 490.412 3.268 50 10 JGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(O)c(OC)c3)C2=O)cc1 ZINC000009311417 555087794 /nfs/dbraw/zinc/08/77/94/555087794.db2.gz ZSTJPHFKESTKJQ-ZSOIEALJSA-N 0 2 461.268 3.228 50 10 JGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)c(F)c3)C2=O)c(OC)c1 ZINC000009970970 555568373 /nfs/dbraw/zinc/56/83/73/555568373.db2.gz OUCODUCKYQNGDX-LFIBNONCSA-N 0 2 455.442 3.186 50 10 JGCALN O=C(COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O)Nc1ccccc1 ZINC000022364539 555926302 /nfs/dbraw/zinc/92/63/02/555926302.db2.gz FPVFYVJVHJZCKL-XSFVSMFZSA-N 0 2 486.440 3.279 50 10 JGCALN COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc([N+](=O)[O-])c1O ZINC000012363384 555958852 /nfs/dbraw/zinc/95/88/52/555958852.db2.gz FZVYSHDEMGTZAJ-WEVVVXLNSA-N 0 2 468.274 3.447 50 10 JGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000100149928 569754112 /nfs/dbraw/zinc/75/41/12/569754112.db2.gz LHBFCERPQKIWCE-KTZOAPACSA-N 0 2 483.347 3.162 50 10 JGCALN O=C(CCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000001767745 194135362 /nfs/dbraw/zinc/13/53/62/194135362.db2.gz TYBOMLCZDASDTP-CAOOACKPSA-N 0 2 473.488 3.259 50 10 JGCALN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1 ZINC000002944547 194175727 /nfs/dbraw/zinc/17/57/27/194175727.db2.gz LFEQFZALMRORAT-GZTJUZNOSA-N 0 2 487.306 3.366 50 10 JGCALN CCOc1ccc(OCC)c(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OC)c3OC)C2=O)c1 ZINC000009891796 195015277 /nfs/dbraw/zinc/01/52/77/195015277.db2.gz XLIGMGXTFXHRMF-VBKFSLOCSA-N 0 2 470.478 3.176 50 10 JGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3cccc4c3C(=O)c3ccccc3C4=O)C2=O)cc1 ZINC000008430447 554583441 /nfs/dbraw/zinc/58/34/41/554583441.db2.gz LHPIFSYEGPEYMZ-CPNJWEJPSA-N 0 2 451.438 3.349 50 10 JGCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\NN1CCCC[C@H]1c1cccnc1 ZINC000009282727 555052639 /nfs/dbraw/zinc/05/26/39/555052639.db2.gz JRPMUIJJHGRRBA-FDWYHIAWSA-N 0 2 459.428 3.299 50 10 JGCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1O ZINC000009311093 555087233 /nfs/dbraw/zinc/08/72/33/555087233.db2.gz SWRBTWPBBKKVFR-RIYZIHGNSA-N 0 2 492.269 3.370 50 10 JGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000013496618 555412015 /nfs/dbraw/zinc/41/20/15/555412015.db2.gz BEDQUUBBDQKKCL-STZFKDTASA-N 0 2 481.464 3.158 50 10 JGCALN COc1cc(/C=C2/C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Br)c1O ZINC000027527781 556289640 /nfs/dbraw/zinc/28/96/40/556289640.db2.gz PMDHYOFDFSWQCD-SDQBBNPISA-N 0 2 468.101 3.387 50 10 JGCALN COc1ccccc1NS(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000019077791 556329025 /nfs/dbraw/zinc/32/90/25/556329025.db2.gz CTFMNRHLOBUVBK-UHFFFAOYSA-N 0 2 492.560 3.007 50 10 JGCALN COC(=O)C[C@H](c1cccnc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114274 569733299 /nfs/dbraw/zinc/73/32/99/569733299.db2.gz ZSASZHWOEMYPMB-CYBMUJFWSA-N 0 2 465.414 3.078 50 10 biogenic JGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1O ZINC000001214802 194072425 /nfs/dbraw/zinc/07/24/25/194072425.db2.gz CDLDUGHRSNFQKV-VGOFMYFVSA-N 0 2 492.269 3.289 50 10 JGCALN CCOC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3c(O)c(Cl)cc(Cl)c3O)CC2)cc1 ZINC000012852497 195155170 /nfs/dbraw/zinc/15/51/70/195155170.db2.gz SPNCTYVZAILYHG-UHFFFAOYSA-N 0 2 489.377 3.088 50 10 JGCALN COCCCNC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000008663737 523330338 /nfs/dbraw/zinc/33/03/38/523330338.db2.gz VSDVYDUKJVIAAR-QGOAFFKASA-N 0 2 478.480 3.440 50 10 JGCALN COc1ccc(Oc2c(=O)c3ccc([O-])c(C[NH+]4CCN(CCO)CC4)c3oc2C(F)(F)F)cc1 ZINC000020392581 524990984 /nfs/dbraw/zinc/99/09/84/524990984.db2.gz ZOVVQKMQFSGUOE-UHFFFAOYSA-N 0 2 494.466 3.428 50 10 JGCALN COc1ccc(Oc2c(=O)c3ccc([O-])c(CN4CC[NH+](CCO)CC4)c3oc2C(F)(F)F)cc1 ZINC000020392581 524990994 /nfs/dbraw/zinc/99/09/94/524990994.db2.gz ZOVVQKMQFSGUOE-UHFFFAOYSA-N 0 2 494.466 3.428 50 10 JGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc(O)c(I)c1 ZINC000001153686 527048458 /nfs/dbraw/zinc/04/84/58/527048458.db2.gz YCGWIEXOQPJPHC-WUXMJOGZSA-N 0 2 468.634 3.317 50 10 JGCALN O=C(Cn1cc(C=C2C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c2ccccc21)N1CCOCC1 ZINC000008663760 527364145 /nfs/dbraw/zinc/36/41/45/527364145.db2.gz RKVWNGUPYNKDSI-UDWIEESQSA-N 0 2 476.464 3.146 50 10 JGCALN COc1cc(/C=C2\C(=O)NN(c3ccc(Br)cc3)C2=O)cc(Br)c1O ZINC000000993993 553896566 /nfs/dbraw/zinc/89/65/66/553896566.db2.gz PMDHYOFDFSWQCD-WUXMJOGZSA-N 0 2 468.101 3.387 50 10 JGCALN COc1ccc(-c2c(=O)c3ccc([O-])c(C[NH+]4CCN(CCO)CC4)c3oc2C(F)(F)F)cc1 ZINC000001263513 553938113 /nfs/dbraw/zinc/93/81/13/553938113.db2.gz ZHCDOIRDLRHYLV-UHFFFAOYSA-N 0 2 478.467 3.303 50 10 JGCALN COc1ccc(-c2c(=O)c3ccc([O-])c(CN4CC[NH+](CCO)CC4)c3oc2C(F)(F)F)cc1 ZINC000001263513 553938115 /nfs/dbraw/zinc/93/81/15/553938115.db2.gz ZHCDOIRDLRHYLV-UHFFFAOYSA-N 0 2 478.467 3.303 50 10 JGCALN COc1ccccc1N1C(=O)NC(=O)/C(=C/c2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C1=O ZINC000002104886 554045507 /nfs/dbraw/zinc/04/55/07/554045507.db2.gz PYGRYQAIXOFDBB-ZHZULCJRSA-N 0 2 499.523 3.475 50 10 biogenic JGCALN CC(=O)NCCc1c(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)[nH]c2ccccc21 ZINC000002397961 554183880 /nfs/dbraw/zinc/18/38/80/554183880.db2.gz LNVWJVOPVGSOCS-PDGQHHTCSA-N 0 2 450.882 3.166 50 10 JGCALN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1 ZINC000002730546 554314591 /nfs/dbraw/zinc/31/45/91/554314591.db2.gz STFYRZFAWMPFLO-LICLKQGHSA-N 0 2 473.279 3.057 50 10 JGCALN COC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000013810399 555625535 /nfs/dbraw/zinc/62/55/35/555625535.db2.gz YPHXOSLLJOECIP-ZSOIEALJSA-N 0 2 477.242 3.011 50 10 JGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c([N+](=O)[O-])cc1OC ZINC000022135429 555880739 /nfs/dbraw/zinc/88/07/39/555880739.db2.gz IEEQZQQLZAOYNC-AWNIVKPZSA-N 0 2 476.239 3.041 50 10 JGCALN COc1ccccc1NS(=O)(=O)c1cccc(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000019077502 556328963 /nfs/dbraw/zinc/32/89/63/556328963.db2.gz XDZBSVFTGRHLKU-UHFFFAOYSA-N 0 2 476.561 3.302 50 10 JGCALN CCOC(=O)c1oc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)c(=O)c1-c1ccccc1OC ZINC000019682119 556359734 /nfs/dbraw/zinc/35/97/34/556359734.db2.gz UUTNTQCYOXYXIL-UHFFFAOYSA-N 0 2 452.507 3.098 50 10 biogenic JGCALN CCOC(=O)c1oc2c(ccc([O-])c2CN2CC[NH+](C)CC2)c(=O)c1-c1ccccc1OC ZINC000019682119 556359735 /nfs/dbraw/zinc/35/97/35/556359735.db2.gz UUTNTQCYOXYXIL-UHFFFAOYSA-N 0 2 452.507 3.098 50 10 biogenic JGCALN COC(=O)C[C@H](c1cnn2cccnc12)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222834 569739771 /nfs/dbraw/zinc/73/97/71/569739771.db2.gz UHUGRFHMIFGNBV-CQSZACIVSA-N 0 2 473.441 3.315 50 10 biogenic JGCALN COc1ccc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1O ZINC000096222891 569739798 /nfs/dbraw/zinc/73/97/98/569739798.db2.gz SWTLQCOHBMMJIT-LBPRGKRZSA-N 0 2 478.409 3.438 50 10 biogenic JGCALN COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1O ZINC000096222891 569739799 /nfs/dbraw/zinc/73/97/99/569739799.db2.gz SWTLQCOHBMMJIT-LBPRGKRZSA-N 0 2 478.409 3.438 50 10 biogenic JGCALN COc1cc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1O ZINC000038170758 569799729 /nfs/dbraw/zinc/79/97/29/569799729.db2.gz HHTHESCEGWRIED-SDQBBNPISA-N 0 2 480.214 3.218 50 10 JGCALN O=C1NC(=O)c2cc(-c3ccc(/C=C4\C(=O)NN(c5ccc(Br)cc5)C4=O)o3)ccc21 ZINC000001187272 194064932 /nfs/dbraw/zinc/06/49/32/194064932.db2.gz JAZMQVAPMQYGSY-LICLKQGHSA-N 0 2 478.258 3.054 50 10 JGCALN COCCNC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000002993972 194197583 /nfs/dbraw/zinc/19/75/83/194197583.db2.gz NIGCFBBUUMJWTH-XDHOZWIPSA-N 0 2 464.453 3.050 50 10 JGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(I)o1 ZINC000009892464 195016122 /nfs/dbraw/zinc/01/61/22/195016122.db2.gz SNRDHIGHEFRPBU-XFFZJAGNSA-N 0 2 487.047 3.313 50 10 JGCALN CC(C)OC(=O)[C@@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1O ZINC000006214600 519749324 /nfs/dbraw/zinc/74/93/24/519749324.db2.gz ZOPNIMZYHSBZJB-MRXNPFEDSA-N 0 2 463.405 3.499 50 10 JGCALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1O ZINC000006214600 519749328 /nfs/dbraw/zinc/74/93/28/519749328.db2.gz ZOPNIMZYHSBZJB-MRXNPFEDSA-N 0 2 463.405 3.499 50 10 JGCALN CCOc1c(I)cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000001200694 520609882 /nfs/dbraw/zinc/60/98/82/520609882.db2.gz ZTFQVPWPPICQMI-ZROIWOOFSA-N 0 2 492.269 3.365 50 10 JGCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OC ZINC000001182340 520623288 /nfs/dbraw/zinc/62/32/88/520623288.db2.gz ITTFHKUHKZJXBN-MLPAPPSSSA-N 0 2 489.278 3.252 50 10 JGCALN CCOc1ccccc1Oc1c(C)oc2c(ccc([O-])c2C[NH+]2CCN(CCO)CC2)c1=O ZINC000020412385 521568909 /nfs/dbraw/zinc/56/89/09/521568909.db2.gz LQZIVTQTCDBQGU-UHFFFAOYSA-N 0 2 454.523 3.108 50 10 JGCALN CCOc1ccccc1Oc1c(C)oc2c(ccc([O-])c2CN2CC[NH+](CCO)CC2)c1=O ZINC000020412385 521568910 /nfs/dbraw/zinc/56/89/10/521568910.db2.gz LQZIVTQTCDBQGU-UHFFFAOYSA-N 0 2 454.523 3.108 50 10 JGCALN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)c(Br)c(Br)c1O ZINC000015011928 521961776 /nfs/dbraw/zinc/96/17/76/521961776.db2.gz VYSRSBVGMXHZRH-YRNVUSSQSA-N 0 2 468.101 3.387 50 10 JGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc(OC)c1OC ZINC000001176634 521962729 /nfs/dbraw/zinc/96/27/29/521962729.db2.gz AVHUCFLYXMYETH-VGOFMYFVSA-N 0 2 461.268 3.141 50 10 JGCALN Cc1c(NC=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000013810300 525820962 /nfs/dbraw/zinc/82/09/62/525820962.db2.gz AFRIBMYPQGFHGI-XSFVSMFZSA-N 0 2 459.506 3.187 50 10 JGCALN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(I)c3)C2=O)c1 ZINC000001154657 553918221 /nfs/dbraw/zinc/91/82/21/553918221.db2.gz RDIUGOGOMYDSEF-RIYZIHGNSA-N 0 2 478.242 3.062 50 10 JGCALN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cc(Cl)cc(Br)c3O)C2=O)cc1 ZINC000006492055 554546355 /nfs/dbraw/zinc/54/63/55/554546355.db2.gz XAVLFTXWTXEZPS-ZSOIEALJSA-N 0 2 465.687 3.446 50 10 JGCALN CCOc1cc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Br)c1OC ZINC000008770926 554671032 /nfs/dbraw/zinc/67/10/32/554671032.db2.gz ITTFHKUHKZJXBN-AWNIVKPZSA-N 0 2 489.278 3.456 50 10 JGCALN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OCC ZINC000009311089 555087247 /nfs/dbraw/zinc/08/72/47/555087247.db2.gz OVDAHYASIHRGHV-GZTJUZNOSA-N 0 2 472.881 3.347 50 10 JGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1I ZINC000009311599 555088074 /nfs/dbraw/zinc/08/80/74/555088074.db2.gz QMAZDACSENDHLO-NTEUORMPSA-N 0 2 462.243 3.275 50 10 JGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(N4CCOCC4)o3)C2=O)c1C ZINC000009435999 555207804 /nfs/dbraw/zinc/20/78/04/555207804.db2.gz CIKDVWFNRWJVCK-GDNBJRDFSA-N 0 2 474.311 3.162 50 10 JGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)NCc4ccccc4)cc3)C2=O)cc1 ZINC000013615026 555536002 /nfs/dbraw/zinc/53/60/02/555536002.db2.gz VQUGJZHFIMDBHS-JWGURIENSA-N 0 2 490.541 3.052 50 10 JGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1O ZINC000022135456 555881059 /nfs/dbraw/zinc/88/10/59/555881059.db2.gz KZRXVAIUAWTPDJ-VGOFMYFVSA-N 0 2 492.269 3.289 50 10 JGCALN COc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1OC ZINC000027530617 556291036 /nfs/dbraw/zinc/29/10/36/556291036.db2.gz AJLBGRPAGSZHKW-CAOOACKPSA-N 0 2 475.504 3.158 50 10 JGCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000095470937 569723270 /nfs/dbraw/zinc/72/32/70/569723270.db2.gz GTCQFQFJVXAYGW-ZHZULCJRSA-N 0 2 460.943 3.079 50 10 JGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000095471482 569723587 /nfs/dbraw/zinc/72/35/87/569723587.db2.gz YQDWCYATUCWXJI-RGEXLXHISA-N 0 2 488.953 3.093 50 10 JGCALN COC(=O)C[C@H](c1cnn(C(C)C)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114012 569733142 /nfs/dbraw/zinc/73/31/42/569733142.db2.gz AOSOYEDHNIHJED-CQSZACIVSA-N 0 2 496.472 3.460 50 10 biogenic JGCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(I)cc3)C2=O)c1C ZINC000101123175 569783695 /nfs/dbraw/zinc/78/36/95/569783695.db2.gz AGHOPZOPZAFSOP-GDNBJRDFSA-N 0 2 461.259 3.487 50 10 JGCALN CC1=NN(c2ccc(Br)cc2)C(=O)C1C=Nc1cc2[nH]c(=O)[nH]c2cc1[N+](=O)[O-] ZINC000101346635 569794029 /nfs/dbraw/zinc/79/40/29/569794029.db2.gz MRGRIFWNIYKIMK-WQLSENKSSA-N 0 2 457.244 3.245 50 10 JGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1OC ZINC000001211705 194071408 /nfs/dbraw/zinc/07/14/08/194071408.db2.gz PHEYBQCCNMGQON-RIYZIHGNSA-N 0 2 475.295 3.450 50 10 JGCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1O ZINC000009891823 195015549 /nfs/dbraw/zinc/01/55/49/195015549.db2.gz KZRXVAIUAWTPDJ-AUWJEWJLSA-N 0 2 492.269 3.289 50 10 JGCALN CCOC(=O)COc1ccc(C=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000009892570 195016449 /nfs/dbraw/zinc/01/64/49/195016449.db2.gz CKWOWPXYPWAPBA-GZTJUZNOSA-N 0 2 454.435 3.152 50 10 JGCALN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(Cc2c(O)c(Cl)cc(Cl)c2O)CC1 ZINC000012773741 195119412 /nfs/dbraw/zinc/11/94/12/195119412.db2.gz OBYOHOKXSCOCDX-UHFFFAOYSA-N 0 2 476.338 3.128 50 10 JGCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c([N+](=O)[O-])cc1OC ZINC000001203442 521946215 /nfs/dbraw/zinc/94/62/15/521946215.db2.gz IEEQZQQLZAOYNC-MLPAPPSSSA-N 0 2 476.239 3.041 50 10 JGCALN COC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br ZINC000001184244 523220059 /nfs/dbraw/zinc/22/00/59/523220059.db2.gz HYRDDIBVLOBLEB-CXUHLZMHSA-N 0 2 487.306 3.284 50 10 JGCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(I)c(O)c(OC)c3)C2=O)cc1 ZINC000009259608 523963118 /nfs/dbraw/zinc/96/31/18/523963118.db2.gz PJPPNTAWTXSPPF-ZSOIEALJSA-N 0 2 492.269 3.234 50 10 JGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(N4CCOCC4)o3)C2=O)c1 ZINC000002979219 524410955 /nfs/dbraw/zinc/41/09/55/524410955.db2.gz NYIISRPAHNPUTM-MHWRWJLKSA-N 0 2 474.311 3.162 50 10 JGCALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C/c1cc2c(cc1Br)OCO2 ZINC000000677030 553750782 /nfs/dbraw/zinc/75/07/82/553750782.db2.gz CKANWESAFBMMEM-LFYBBSHMSA-N 0 2 466.085 3.402 50 10 JGCALN CCOC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc(Br)c2)C1=O ZINC000001184037 553929882 /nfs/dbraw/zinc/92/98/82/553929882.db2.gz PUQCXJNYQOKZBC-MHWRWJLKSA-N 0 2 473.279 3.057 50 10 JGCALN COc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2)cc1 ZINC000006038761 554500546 /nfs/dbraw/zinc/50/05/46/554500546.db2.gz BUOKURPEUWRCIY-QNGOZBTKSA-N 0 2 492.513 3.075 50 10 JGCALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000008871926 554767849 /nfs/dbraw/zinc/76/78/49/554767849.db2.gz OAHBPJDICLGKSG-INIZCTEOSA-N 0 2 490.412 3.268 50 10 JGCALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000008871926 554767851 /nfs/dbraw/zinc/76/78/51/554767851.db2.gz OAHBPJDICLGKSG-INIZCTEOSA-N 0 2 490.412 3.268 50 10 JGCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNN3CCCC[C@@H]3c3cccnc3)C2=O)c1 ZINC000008974736 554846131 /nfs/dbraw/zinc/84/61/31/554846131.db2.gz JSLJZPVWYNPLOV-UWXVCKHVSA-N 0 2 451.483 3.138 50 10 JGCALN COc1cc([N+](=O)[O-])cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)c1O ZINC000009144515 554936112 /nfs/dbraw/zinc/93/61/12/554936112.db2.gz BCMXKLDKLMVJPO-UXBLZVDNSA-N 0 2 468.274 3.447 50 10 JGCALN COc1nccnc1NS(=O)(=O)c1ccc(NCc2cc(Br)ccc2O)cc1 ZINC000009546578 555342319 /nfs/dbraw/zinc/34/23/19/555342319.db2.gz HOQGADCMKWHERP-UHFFFAOYSA-N 0 2 465.329 3.366 50 10 JGCALN CCOC(=O)CSCCOc1ccc(/C=C2/C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000013942400 555653204 /nfs/dbraw/zinc/65/32/04/555653204.db2.gz XCMAYLJGQDJBDK-UYRXBGFRSA-N 0 2 498.557 3.345 50 10 JGCALN COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC(=O)c4ccccc4)c(OC)c3)C2=O)cc1 ZINC000027534268 556293767 /nfs/dbraw/zinc/29/37/67/556293767.db2.gz VMFZCQTZPJEGPZ-ZHZULCJRSA-N 0 2 472.453 3.162 50 10 JGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3nc(Br)ccc3Br)C2=O)cc1 ZINC000095471123 569723410 /nfs/dbraw/zinc/72/34/10/569723410.db2.gz HZVKWEAIGCOSPB-FLIBITNWSA-N 0 2 480.116 3.494 50 10 JGCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)NCc4ccccc4)cc3)C2=O)c1 ZINC000095471477 569723623 /nfs/dbraw/zinc/72/36/23/569723623.db2.gz KIXRLKKWLXTPDP-JWGURIENSA-N 0 2 490.541 3.052 50 10 JGCALN COC(=O)C[C@H]1c2cccnc2Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096222365 569739515 /nfs/dbraw/zinc/73/95/15/569739515.db2.gz CWNQBIJFLGGPDN-LBPRGKRZSA-N 0 2 463.398 3.478 50 10 biogenic JGCALN COC(=O)C[C@H]1c2cccnc2Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096222365 569739516 /nfs/dbraw/zinc/73/95/16/569739516.db2.gz CWNQBIJFLGGPDN-LBPRGKRZSA-N 0 2 463.398 3.478 50 10 biogenic JGCALN COc1cc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1O ZINC000096222308 569739535 /nfs/dbraw/zinc/73/95/35/569739535.db2.gz JMPMALGZALIRCH-GFCCVEGCSA-N 0 2 478.409 3.438 50 10 biogenic JGCALN COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)ccc1O ZINC000096222308 569739536 /nfs/dbraw/zinc/73/95/36/569739536.db2.gz JMPMALGZALIRCH-GFCCVEGCSA-N 0 2 478.409 3.438 50 10 biogenic JGCALN COC(=O)C[C@@H](c1cnn2cccnc12)c1c(=O)c(O)c(O)c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096222832 569739786 /nfs/dbraw/zinc/73/97/86/569739786.db2.gz UHUGRFHMIFGNBV-AWEZNQCLSA-N 0 2 473.441 3.315 50 10 biogenic JGCALN Cc1c(NC=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100125893 569753421 /nfs/dbraw/zinc/75/34/21/569753421.db2.gz AFRIBMYPQGFHGI-ZHZULCJRSA-N 0 2 459.506 3.187 50 10 JGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ncc(Br)cc3Br)C2=O)cc1 ZINC000103872297 569838697 /nfs/dbraw/zinc/83/86/97/569838697.db2.gz UZSUNNUMJPQCDX-XYOKQWHBSA-N 0 2 480.116 3.494 50 10 JGCALN O=C(COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O)Nc1ccc(F)c(F)c1F ZINC000003265283 194256247 /nfs/dbraw/zinc/25/62/47/194256247.db2.gz LUHCCUSVUMCFAE-UHFFFAOYSA-N 0 2 486.449 3.467 50 10 JGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1 ZINC000008663759 524392713 /nfs/dbraw/zinc/39/27/13/524392713.db2.gz YROHFXSBWZKXHE-KGENOOAVSA-N 0 2 488.500 3.015 50 10 JGCALN COC(=O)c1ccc(-c2ccc(/C=C3/C(=O)NC(=O)N(c4ccc5c(c4)OCO5)C3=O)o2)cc1 ZINC000000886174 553824837 /nfs/dbraw/zinc/82/48/37/553824837.db2.gz XQGIRIPJSJRQKF-BOPFTXTBSA-N 0 2 460.398 3.128 50 10 JGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(OC)c(OC)c3)C2=O)cc1 ZINC000006645192 554557458 /nfs/dbraw/zinc/55/74/58/554557458.db2.gz BBSRGVSHUJSZNW-ZSOIEALJSA-N 0 2 461.268 3.141 50 10 JGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3cc(Br)c(N4CCOCC4)o3)C2=O)c1 ZINC000006768135 554557759 /nfs/dbraw/zinc/55/77/59/554557759.db2.gz NYIISRPAHNPUTM-YBEGLDIGSA-N 0 2 474.311 3.162 50 10 JGCALN COC(=O)Cc1[nH]n(-c2ccccc2)c(=O)c1C(C)=Nc1cc(OC)c(OC)cc1C(=O)OC ZINC000009060718 554878819 /nfs/dbraw/zinc/87/88/19/554878819.db2.gz RWUNJWFTLVPXQB-HMAPJEAMSA-N 0 2 467.478 3.142 50 10 JGCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(N2CCOCC2)c(Cl)c1 ZINC000009357738 555122538 /nfs/dbraw/zinc/12/25/38/555122538.db2.gz AMBBGASHZYWFSU-FOWTUZBSSA-N 0 2 461.305 3.409 50 10 JGCALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000009465500 555239899 /nfs/dbraw/zinc/23/98/99/555239899.db2.gz DSYZVQFVZWKFQM-UHFFFAOYSA-N 0 2 479.536 3.054 50 10 JGCALN CCOc1cc([N+](=O)[O-])cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1O ZINC000009660043 555363810 /nfs/dbraw/zinc/36/38/10/555363810.db2.gz UWOSCTUDMDLFRE-RIYZIHGNSA-N 0 2 476.239 3.128 50 10 JGCALN COC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)NC(=O)N(c4ccc5c(c4)OCO5)C3=O)c2C)cc1 ZINC000013785823 555618453 /nfs/dbraw/zinc/61/84/53/555618453.db2.gz ZWSWPQJCIDCQTL-JAIQZWGSSA-N 0 2 487.468 3.480 50 10 JGCALN CCc1cc2c(=O)c(-c3nc4ccccc4s3)coc2c(C[NH+]2CCN(CCO)CC2)c1[O-] ZINC000020109630 555645507 /nfs/dbraw/zinc/64/55/07/555645507.db2.gz UGZXBLCZBUCFHO-UHFFFAOYSA-N 0 2 465.575 3.448 50 10 JGCALN CCOC(=O)c1oc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)c(=O)c1-c1ccc(OC)c(OC)c1 ZINC000020114046 555651774 /nfs/dbraw/zinc/65/17/74/555651774.db2.gz YZVGBXXHBXAQQK-UHFFFAOYSA-N 0 2 482.533 3.107 50 10 biogenic JGCALN CCOC(=O)c1oc2c(ccc([O-])c2CN2CC[NH+](C)CC2)c(=O)c1-c1ccc(OC)c(OC)c1 ZINC000020114046 555651778 /nfs/dbraw/zinc/65/17/78/555651778.db2.gz YZVGBXXHBXAQQK-UHFFFAOYSA-N 0 2 482.533 3.107 50 10 biogenic JGCALN COc1ccccc1NS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000015723128 555958024 /nfs/dbraw/zinc/95/80/24/555958024.db2.gz UVZVSIQAWMULNM-CYVLTUHYSA-N 0 2 492.513 3.075 50 10 JGCALN COc1cc(N2C(=O)NC(=O)C(=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)c(OC)cc1Cl ZINC000015769055 555988070 /nfs/dbraw/zinc/98/80/70/555988070.db2.gz PGAPWVXNKUNACJ-ONNFQVAWSA-N 0 2 477.813 3.486 50 10 JGCALN O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221357 569738821 /nfs/dbraw/zinc/73/88/21/569738821.db2.gz XZWQMHOPHFEGIM-LBPRGKRZSA-N 0 2 476.393 3.452 50 10 biogenic JGCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@H](c1ccc3c(c1)OCO3)CC(=O)O2 ZINC000096221357 569738822 /nfs/dbraw/zinc/73/88/22/569738822.db2.gz XZWQMHOPHFEGIM-LBPRGKRZSA-N 0 2 476.393 3.452 50 10 biogenic JGCALN O=C(c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1)N1CCOCC1 ZINC000100464176 569761756 /nfs/dbraw/zinc/76/17/56/569761756.db2.gz XUHLZOXLTUSAPX-QGOAFFKASA-N 0 2 454.870 3.232 50 10 JGCALN Cc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000100639647 569765872 /nfs/dbraw/zinc/76/58/72/569765872.db2.gz KWMHLXLINLFRFA-HMAPJEAMSA-N 0 2 480.480 3.370 50 10 JGCALN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000101135563 569784121 /nfs/dbraw/zinc/78/41/21/569784121.db2.gz KUOBXOWTGPATGZ-STZFKDTASA-N 0 2 496.479 3.070 50 10 JGCALN CCOC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)c(C)c2)C1=O ZINC000002943460 194175544 /nfs/dbraw/zinc/17/55/44/194175544.db2.gz NGNMNSDNKZOFDH-LFIBNONCSA-N 0 2 487.306 3.366 50 10 JGCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000009310000 555085540 /nfs/dbraw/zinc/08/55/40/555085540.db2.gz MLHAUFHHASTRJO-MFOYZWKCSA-N 0 2 474.385 3.177 50 10 JGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000009339673 555108153 /nfs/dbraw/zinc/10/81/53/555108153.db2.gz DCYODVLGXZJHMZ-HMAPJEAMSA-N 0 2 495.491 3.466 50 10 JGCALN COc1cc(/C=C2\C(=O)NN(c3cccc(Cl)c3)C2=O)cc(I)c1O ZINC000009763408 555488818 /nfs/dbraw/zinc/48/88/18/555488818.db2.gz NGOPJBFUHXSLQR-LFYBBSHMSA-N 0 2 470.650 3.120 50 10 JGCALN C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc4nsnc43)cc2)C1 ZINC000020568919 555822349 /nfs/dbraw/zinc/82/23/49/555822349.db2.gz GDNIZRJQXMQSHV-OKILXGFUSA-N 0 2 466.610 3.159 50 10 JGCALN CCc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(I)c(O)c(OC)c2)C1=O ZINC000015837581 556020872 /nfs/dbraw/zinc/02/08/72/556020872.db2.gz XNJAVNOJBMVIQQ-JYRVWZFOSA-N 0 2 492.269 3.234 50 10 JGCALN COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC(=O)c4cccs4)c(OC)c3)C2=O)cc1 ZINC000032099538 556415891 /nfs/dbraw/zinc/41/58/91/556415891.db2.gz DYWWXTMPBSOIJD-ATVHPVEESA-N 0 2 478.482 3.224 50 10 JGCALN COC(=O)C[C@@H](c1cccnc1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114273 569733325 /nfs/dbraw/zinc/73/33/25/569733325.db2.gz ZSASZHWOEMYPMB-ZDUSSCGKSA-N 0 2 465.414 3.078 50 10 biogenic JGCALN COC(=O)C[C@@H]1c2cccnc2Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096222363 569739395 /nfs/dbraw/zinc/73/93/95/569739395.db2.gz CWNQBIJFLGGPDN-GFCCVEGCSA-N 0 2 463.398 3.478 50 10 biogenic JGCALN COC(=O)C[C@@H]1c2cccnc2Oc2cc(=O)c3c(O)c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096222363 569739396 /nfs/dbraw/zinc/73/93/96/569739396.db2.gz CWNQBIJFLGGPDN-GFCCVEGCSA-N 0 2 463.398 3.478 50 10 biogenic JGCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000100149927 569754092 /nfs/dbraw/zinc/75/40/92/569754092.db2.gz LHBFCERPQKIWCE-FDIDWWNZSA-N 0 2 483.347 3.162 50 10 JGCALN COc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)NC(=O)N(c4ccccc4)C3=O)cc2)cc1 ZINC000101350152 569793959 /nfs/dbraw/zinc/79/39/59/569793959.db2.gz BUOKURPEUWRCIY-RCCKNPSSSA-N 0 2 492.513 3.075 50 10 JGCALN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000001185897 520800097 /nfs/dbraw/zinc/80/00/97/520800097.db2.gz JMPYIOPFPDEMTC-GZTJUZNOSA-N 0 2 473.279 3.057 50 10 JGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ncc(Br)cc1Br ZINC000016488293 527048306 /nfs/dbraw/zinc/04/83/06/527048306.db2.gz GKTJXYVGWKJKHS-FLIBITNWSA-N 0 2 466.089 3.185 50 10 JGCALN O=C1NC(=S)S/C1=C/c1cc(I)c(O)c(I)c1 ZINC000016383337 527056941 /nfs/dbraw/zinc/05/69/41/527056941.db2.gz UWZSTBUXXVVCKT-XVNBXDOJSA-N 0 2 489.097 3.090 50 10 JGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\NN1CCCC[C@@H]1c1cccnc1 ZINC000002101140 554042636 /nfs/dbraw/zinc/04/26/36/554042636.db2.gz BBHOMUNUAXFZEW-MTMYEVCSSA-N 0 2 470.327 3.043 50 10 biogenic JGCALN CC(=O)NCCc1c(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)[nH]c2ccccc21 ZINC000002345425 554158385 /nfs/dbraw/zinc/15/83/85/554158385.db2.gz WBNVWCWJVXWNQA-PDGQHHTCSA-N 0 2 495.333 3.275 50 10 JGCALN Cc1cc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)ccc1Br ZINC000006768512 554558030 /nfs/dbraw/zinc/55/80/30/554558030.db2.gz FRXNDEDUALOUHP-XGICHPGQSA-N 0 2 474.223 3.061 50 10 JGCALN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(OC(=O)c4ccco4)c(OC)c3)C2=O)cc1 ZINC000008829826 554719947 /nfs/dbraw/zinc/71/99/47/554719947.db2.gz QALIHEAITYRYDK-AQTBWJFISA-N 0 2 476.441 3.146 50 10 JGCALN COC(=O)Cn1cc(/C=C2/C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000013801246 555621893 /nfs/dbraw/zinc/62/18/93/555621893.db2.gz RUTTWPHIRZXGIF-MFOYZWKCSA-N 0 2 482.290 3.243 50 10 JGCALN CCc1cc2c(=O)c(-c3nc4ccccc4n3C)c(C)oc2c(C[NH+]2CCN(CCO)CC2)c1[O-] ZINC000020109677 555645522 /nfs/dbraw/zinc/64/55/22/555645522.db2.gz FDINCZJIYWRVCV-UHFFFAOYSA-N 0 2 476.577 3.033 50 10 biogenic JGCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(I)c1OC ZINC000015835742 556020693 /nfs/dbraw/zinc/02/06/93/556020693.db2.gz YZMYEBGGXJGADS-XFFZJAGNSA-N 0 2 496.232 3.114 50 10 JGCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000018113896 556289220 /nfs/dbraw/zinc/28/92/20/556289220.db2.gz GXKPQPKZHAAGFT-ZHZULCJRSA-N 0 2 460.943 3.079 50 10 JGCALN COC(=O)C[C@@H](c1cnn(C(C)C)c1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114013 569733026 /nfs/dbraw/zinc/73/30/26/569733026.db2.gz AOSOYEDHNIHJED-AWEZNQCLSA-N 0 2 496.472 3.460 50 10 biogenic JGCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(S(=O)(=O)NCc4ccccc4)cc3)C2=O)cc1 ZINC000103255499 569834162 /nfs/dbraw/zinc/83/41/62/569834162.db2.gz VQUGJZHFIMDBHS-CJLVFECKSA-N 0 2 490.541 3.052 50 10 JGCALN Cc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(c2cccc(Br)c2)C1=O ZINC000001126918 194036748 /nfs/dbraw/zinc/03/67/48/194036748.db2.gz KLTUDRTXWGIJJR-XDHOZWIPSA-N 0 2 470.323 3.261 50 10 JGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3Cl)C2=O)cc(I)c1O ZINC000003002913 194199583 /nfs/dbraw/zinc/19/95/83/194199583.db2.gz QQPDORVCJSPURI-UXBLZVDNSA-N 0 2 498.660 3.325 50 10 JGCALN CCN(CC)C(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21 ZINC000012474798 520501708 /nfs/dbraw/zinc/50/17/08/520501708.db2.gz FHMCUTLAPLXKED-QGOAFFKASA-N 0 2 462.481 3.315 50 10 JGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000013546417 521962244 /nfs/dbraw/zinc/96/22/44/521962244.db2.gz IXSRHCIDIGHJTB-WUXMJOGZSA-N 0 2 476.239 3.046 50 10 JGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1O ZINC000016194976 521962839 /nfs/dbraw/zinc/96/28/39/521962839.db2.gz OPXRHKNVHULYIC-WUXMJOGZSA-N 0 2 451.660 3.483 50 10 JGCALN COc1cc(OC)c(OC)cc1/C=C1\C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000001153816 522818391 /nfs/dbraw/zinc/81/83/91/522818391.db2.gz SDLOYJOXYCFWOR-RIYZIHGNSA-N 0 2 461.268 3.141 50 10 JGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCCc1c[nH]c2ccccc12 ZINC000002051734 554011404 /nfs/dbraw/zinc/01/14/04/554011404.db2.gz ZRLVXELLJVASOQ-ATVHPVEESA-N 0 2 453.296 3.229 50 10 JGCALN COc1cc(/C=C2\C(=O)NN(c3ccccc3)C2=O)ccc1OS(=O)(=O)c1ccc(F)cc1 ZINC000008842998 554740322 /nfs/dbraw/zinc/74/03/22/554740322.db2.gz ZJQBOSSKPNSZID-CPNJWEJPSA-N 0 2 468.462 3.063 50 10 JGCALN O=C1NC(=O)N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(I)o1 ZINC000009311643 555088128 /nfs/dbraw/zinc/08/81/28/555088128.db2.gz WGRLXDCZHQYEMW-XFFZJAGNSA-N 0 2 487.047 3.313 50 10 JGCALN COC(=O)COc1c(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000009311598 555088173 /nfs/dbraw/zinc/08/81/73/555088173.db2.gz KZOJEEDNQZAXNW-VGOFMYFVSA-N 0 2 479.272 3.220 50 10 JGCALN CCCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3C[NH+]3CCN(CCO)CC3)c2=O)cc1 ZINC000019924472 555540578 /nfs/dbraw/zinc/54/05/78/555540578.db2.gz INQCPWVCSIOIQX-UHFFFAOYSA-N 0 2 496.560 3.276 50 10 JGCALN CCCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CC[NH+](CCO)CC3)c2=O)cc1 ZINC000019924472 555540581 /nfs/dbraw/zinc/54/05/81/555540581.db2.gz INQCPWVCSIOIQX-UHFFFAOYSA-N 0 2 496.560 3.276 50 10 JGCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1OC ZINC000014010681 555669936 /nfs/dbraw/zinc/66/99/36/555669936.db2.gz PHEYBQCCNMGQON-ZSOIEALJSA-N 0 2 475.295 3.450 50 10 JGCALN C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc4nsnc43)cc2)C1 ZINC000020568918 555822318 /nfs/dbraw/zinc/82/23/18/555822318.db2.gz GDNIZRJQXMQSHV-ZIAGYGMSSA-N 0 2 466.610 3.159 50 10 JGCALN CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000015722675 555957838 /nfs/dbraw/zinc/95/78/38/555957838.db2.gz ZTFQVPWPPICQMI-NTEUORMPSA-N 0 2 492.269 3.365 50 10 JGCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCCc1c[nH]c2ccccc12 ZINC000103890333 569838865 /nfs/dbraw/zinc/83/88/65/569838865.db2.gz ZRLVXELLJVASOQ-SFQUDFHCSA-N 0 2 453.296 3.229 50 10 JGCALN O=C(Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccccc3F)C2=O)c2ccccc21)NCc1ccco1 ZINC000096234392 130001396 /nfs/dbraw/zinc/00/13/96/130001396.db2.gz GITGUGUYAZSETM-XDHOZWIPSA-N 0 2 486.459 3.356 50 10 JGCALN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(OC)c1OC ZINC000001205671 521944896 /nfs/dbraw/zinc/94/48/96/521944896.db2.gz PDIIXVCQNUVZMY-ZSOIEALJSA-N 0 2 461.268 3.141 50 10 JGCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(I)c3)C2=O)cc1 ZINC000001154273 523962714 /nfs/dbraw/zinc/96/27/14/523962714.db2.gz KDHXJYPLXQNLFN-NTEUORMPSA-N 0 2 462.243 3.226 50 10 JGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)/C1=C\c1cc(Br)c(N2CCOCC2)o1 ZINC000006974464 527049005 /nfs/dbraw/zinc/04/90/05/527049005.db2.gz FNKBMWHPASNBQE-ZROIWOOFSA-N 0 2 480.702 3.199 50 10 JGCALN Cc1oc2c(ccc([O-])c2C[NH+]2CCN(CCO)CC2)c(=O)c1Oc1ccccc1Br ZINC000001275290 553939513 /nfs/dbraw/zinc/93/95/13/553939513.db2.gz ZMEKEHVCIPUIMD-UHFFFAOYSA-N 0 2 489.366 3.472 50 10 JGCALN Cc1oc2c(ccc([O-])c2CN2CC[NH+](CCO)CC2)c(=O)c1Oc1ccccc1Br ZINC000001275290 553939514 /nfs/dbraw/zinc/93/95/14/553939514.db2.gz ZMEKEHVCIPUIMD-UHFFFAOYSA-N 0 2 489.366 3.472 50 10 JGCALN COc1ccc(OC)c(N2C(=O)NC(=O)C(=CNN3CCCC[C@H]3c3cccnc3)C2=O)c1 ZINC000008974737 554846085 /nfs/dbraw/zinc/84/60/85/554846085.db2.gz JSLJZPVWYNPLOV-UMADGWCESA-N 0 2 451.483 3.138 50 10 JGCALN CCc1ccc(N2C(=O)NC(=O)C(=Cc3cc(Br)ccc3OCC(=O)OC)C2=O)cc1 ZINC000009260063 555034448 /nfs/dbraw/zinc/03/44/48/555034448.db2.gz CVUNTAUMCRKCGU-BOPFTXTBSA-N 0 2 487.306 3.230 50 10 JGCALN COC(=O)Cn1cc(C=C2C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000014010753 555670238 /nfs/dbraw/zinc/67/02/38/555670238.db2.gz IYMXYJQKDJOLRZ-LICLKQGHSA-N 0 2 482.290 3.448 50 10 JGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1O ZINC000014010742 555670351 /nfs/dbraw/zinc/67/03/51/555670351.db2.gz JUQBIMCKNILWKA-WUXMJOGZSA-N 0 2 451.660 3.483 50 10 JGCALN CCOC(=O)COc1ccc(Br)cc1/C=C1\C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000014010721 555670361 /nfs/dbraw/zinc/67/03/61/555670361.db2.gz CLNPZYRUTULEDM-GZTJUZNOSA-N 0 2 487.306 3.366 50 10 JGCALN C[C@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc4nsnc43)cc2)C1 ZINC000020568922 555822345 /nfs/dbraw/zinc/82/23/45/555822345.db2.gz GDNIZRJQXMQSHV-KBPBESRZSA-N 0 2 466.610 3.159 50 10 JGCALN Cc1[nH]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000017293260 556251808 /nfs/dbraw/zinc/25/18/08/556251808.db2.gz HNWFRBUQKZFSOW-PDGQHHTCSA-N 0 2 463.357 3.418 50 10 JGCALN CCC(=O)Oc1ccc(/C=C2/C(=O)NN(c3ccc(I)cc3)C2=O)cc1OC ZINC000027519916 556283103 /nfs/dbraw/zinc/28/31/03/556283103.db2.gz ZUEHXDOEWVTWGV-GDNBJRDFSA-N 0 2 492.269 3.077 50 10 JGCALN COc1cc(NS(=O)(=O)c2ccc(NC=C3C(C)=NN(c4ccccc4)C3=O)cc2)nc(OC)n1 ZINC000100497884 569762423 /nfs/dbraw/zinc/76/24/23/569762423.db2.gz NAHJZQGZSSMJKJ-RGEXLXHISA-N 0 2 494.533 3.013 50 10 JGCALN Cc1c(NC=C2C(=O)NC(=O)N(c3cc(Cl)ccc3C)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000101251426 569788065 /nfs/dbraw/zinc/78/80/65/569788065.db2.gz KVGNMRHYMINDDR-SFQUDFHCSA-N 0 2 465.897 3.025 50 10 JGCALN COc1ccc(-c2nnc(NC=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)s2)cc1 ZINC000101350253 569794020 /nfs/dbraw/zinc/79/40/20/569794020.db2.gz XYNQUMQKFWRBNK-XNTDXEJSSA-N 0 2 455.883 3.446 50 10 JGCALN COCCOC(=O)c1sc(N=CC2C(=O)N(c3ccccc3)N=C2C)c(C(=O)OC)c1C ZINC000044827066 569839354 /nfs/dbraw/zinc/83/93/54/569839354.db2.gz RJXWKRFJRCUNEP-FOWTUZBSSA-N 0 2 457.508 3.365 50 10 JGCALN O=C(COc1cccc(/C=C2/C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)c1)Nc1ccccc1 ZINC000409255333 570186738 /nfs/dbraw/zinc/18/67/38/570186738.db2.gz HHYIBBMMWAMSAH-STZFKDTASA-N 0 2 457.442 3.076 50 10 JGCALN CN(Cc1ccccc1)C(=O)COC(=O)c1cc(NS(=O)(=O)c2cccs2)ccc1O ZINC000003339129 194289371 /nfs/dbraw/zinc/28/93/71/194289371.db2.gz JUTYXHWEWRCTBT-UHFFFAOYSA-N 0 2 460.533 3.070 50 10 JGCALN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(Br)c1O ZINC000015836360 520628809 /nfs/dbraw/zinc/62/88/09/520628809.db2.gz PBYCHUJIHHCBGX-RIYZIHGNSA-N 0 2 489.278 3.006 50 10 JGCALN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(N4CCOCC4)cc3OC)C2=O)cc1 ZINC000001153989 521037486 /nfs/dbraw/zinc/03/74/86/521037486.db2.gz VSXCJDGOPHNHSK-XSFVSMFZSA-N 0 2 451.479 3.437 50 10 JGCALN Cc1ccccc1N1C(=O)NC(=O)C(=CN[C@H](Cc2c[nH]c3ccccc23)C(=O)OC(C)C)C1=O ZINC000002209309 554094362 /nfs/dbraw/zinc/09/43/62/554094362.db2.gz SXUMTPRRAHSENO-LUDQZLGDSA-N 0 2 474.517 3.096 50 10 JGCALN COc1ccc(S(=O)(=O)Nc2ccc(O)c([C@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 ZINC000006023463 554500281 /nfs/dbraw/zinc/50/02/81/554500281.db2.gz XLTZZQLGXAKRIF-KRWDZBQOSA-N 0 2 475.441 3.368 50 10 JGCALN COc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 ZINC000006023463 554500284 /nfs/dbraw/zinc/50/02/84/554500284.db2.gz XLTZZQLGXAKRIF-KRWDZBQOSA-N 0 2 475.441 3.368 50 10 JGCALN O=C1NN(c2ccc(Br)cc2)C(=O)/C1=C\c1cc2c(cc1Br)OCO2 ZINC000008435018 554586999 /nfs/dbraw/zinc/58/69/99/554586999.db2.gz CKANWESAFBMMEM-XGICHPGQSA-N 0 2 466.085 3.402 50 10 JGCALN CN1C(=O)c2cccc3c2c1ccc3S(=O)(=O)Nc1ccc(O)c(Sc2nc[nH]n2)c1 ZINC000008870389 554765406 /nfs/dbraw/zinc/76/54/06/554765406.db2.gz MAELQXYWZDHWNV-UHFFFAOYSA-N 0 2 453.505 3.206 50 10 JGCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCc4ccncc4)c(OC)c3)C2=O)cc1 ZINC000009310348 555086113 /nfs/dbraw/zinc/08/61/13/555086113.db2.gz DJFMMULECHIALG-DEDYPNTBSA-N 0 2 459.458 3.344 50 10 JGCALN COc1cc(Cl)cc(/C=C2\C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)c1O ZINC000013895642 555643070 /nfs/dbraw/zinc/64/30/70/555643070.db2.gz RSTFUOLKFDNINV-NTUHNPAUSA-N 0 2 451.660 3.483 50 10 JGCALN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000014010761 555670301 /nfs/dbraw/zinc/67/03/01/555670301.db2.gz BAXRXKXIKZADQF-OQLLNIDSSA-N 0 2 491.269 3.197 50 10 JGCALN O=S(=O)(Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1cccc2nsnc21 ZINC000020533724 555805570 /nfs/dbraw/zinc/80/55/70/555805570.db2.gz MBBNMNLPSIASJD-UHFFFAOYSA-N 0 2 472.573 3.244 50 10 JGCALN COc1cc([N+](=O)[O-])ccc1-c1ccc(C=C2C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)o1 ZINC000015799433 556007829 /nfs/dbraw/zinc/00/78/29/556007829.db2.gz HXQOPRWUMDQLCQ-MHWRWJLKSA-N 0 2 477.385 3.463 50 10 JGCALN CCOc1cc(/C=C2\C(=O)NN(c3ccc(F)cc3)C2=O)cc(Br)c1OC(C)=O ZINC000032099580 556416209 /nfs/dbraw/zinc/41/62/09/556416209.db2.gz JOSMHHOZQMHPLO-OVCLIPMQSA-N 0 2 463.259 3.374 50 10 JGCALN COC(=O)C[C@H](c1ccco1)c1c(=O)cc(O)c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096113780 569732919 /nfs/dbraw/zinc/73/29/19/569732919.db2.gz KDSKOIHENZZWTE-LLVKDONJSA-N 0 2 454.387 3.276 50 10 biogenic JGCALN Cc1c(NC=C2C(=O)NC(=O)N(c3cccc4ccccc43)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100782514 569769854 /nfs/dbraw/zinc/76/98/54/569769854.db2.gz XULKTZGVMCOPRK-HMMYKYKNSA-N 0 2 467.485 3.216 50 10 JGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000101346683 569793953 /nfs/dbraw/zinc/79/39/53/569793953.db2.gz MVDZMKXNLFGGPH-XMHGGMMESA-N 0 2 488.953 3.093 50 10 JGCALN CCC(=O)N1N=C(c2c(O)[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccc(N(CC)CC)cc1 ZINC000101765136 569804279 /nfs/dbraw/zinc/80/42/79/569804279.db2.gz FWKVQVZBSXKJLN-QFIPXVFZSA-N 0 2 489.576 3.224 50 10 JGCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1c[nH]c2ccc(Br)cc12 ZINC000009892469 195016039 /nfs/dbraw/zinc/01/60/39/195016039.db2.gz ILXXLVPRRICFPQ-LHHJGKSTSA-N 0 2 454.236 3.326 50 10 JGCALN COc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)c(Br)c(Br)c1O ZINC000033351013 521950295 /nfs/dbraw/zinc/95/02/95/521950295.db2.gz VYSRSBVGMXHZRH-XFFZJAGNSA-N 0 2 468.101 3.387 50 10 JGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc(I)c1OC ZINC000001201957 521964049 /nfs/dbraw/zinc/96/40/49/521964049.db2.gz PTEBQHUEKPGISI-NTUHNPAUSA-N 0 2 496.232 3.114 50 10 JGCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000013777580 523408514 /nfs/dbraw/zinc/40/85/14/523408514.db2.gz YFWBXEATEVJJMR-STZFKDTASA-N 0 2 495.491 3.466 50 10 JGCALN O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cc([N+](=O)[O-])ccc1O ZINC000036108838 526475660 /nfs/dbraw/zinc/47/56/60/526475660.db2.gz TYBOMLCZDASDTP-IUXPMGMMSA-N 0 2 473.488 3.259 50 10 JGCALN O=C1NN(c2ccc(I)cc2)C(=O)/C1=C/C=C\c1cccc([N+](=O)[O-])c1 ZINC000033336442 527081106 /nfs/dbraw/zinc/08/11/06/527081106.db2.gz SSOVBTIMWNZZRO-GCLJLESYSA-N 0 2 461.215 3.217 50 10 JGCALN O=c1c(Oc2ccccc2Br)coc2c1ccc([O-])c2C[NH+]1CCN(CCO)CC1 ZINC000020358378 527452912 /nfs/dbraw/zinc/45/29/12/527452912.db2.gz VITYHRVVKKGWNT-UHFFFAOYSA-N 0 2 475.339 3.163 50 10 JGCALN O=c1c(Oc2ccccc2Br)coc2c1ccc([O-])c2CN1CC[NH+](CCO)CC1 ZINC000020358378 527452916 /nfs/dbraw/zinc/45/29/16/527452916.db2.gz VITYHRVVKKGWNT-UHFFFAOYSA-N 0 2 475.339 3.163 50 10 JGCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)c1 ZINC000001185202 553930264 /nfs/dbraw/zinc/93/02/64/553930264.db2.gz DASOCWOEUKODAM-KGENOOAVSA-N 0 2 472.501 3.315 50 10 JGCALN COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)o1 ZINC000002365493 554167300 /nfs/dbraw/zinc/16/73/00/554167300.db2.gz HXQOPRWUMDQLCQ-YBEGLDIGSA-N 0 2 477.385 3.259 50 10 JGCALN COCCNC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccc4ccccc4c3)C2=O)c2ccccc21 ZINC000006136186 554508191 /nfs/dbraw/zinc/50/81/91/554508191.db2.gz UIQNHGUHGBNHLE-HZHRSRAPSA-N 0 2 496.523 3.224 50 10 JGCALN CC(C)OC(=O)[C@H](C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1O ZINC000006214568 554520165 /nfs/dbraw/zinc/52/01/65/554520165.db2.gz ZOPNIMZYHSBZJB-INIZCTEOSA-N 0 2 463.405 3.499 50 10 JGCALN CC(C)OC(=O)C(C(=O)C(F)(F)F)c1cc(NS(=O)(=O)c2ccc(F)cc2)ccc1O ZINC000006214568 554520166 /nfs/dbraw/zinc/52/01/66/554520166.db2.gz ZOPNIMZYHSBZJB-INIZCTEOSA-N 0 2 463.405 3.499 50 10 JGCALN O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000006444498 554538616 /nfs/dbraw/zinc/53/86/16/554538616.db2.gz MMYHSSMNIWMEAA-NTEUORMPSA-N 0 2 463.277 3.200 50 10 JGCALN COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3C)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000009186643 554959065 /nfs/dbraw/zinc/95/90/65/554959065.db2.gz YFWBXEATEVJJMR-KGENOOAVSA-N 0 2 495.491 3.466 50 10 JGCALN O=C1NC(=O)N(c2cccc(C(F)(F)F)c2)C(=O)/C1=C\NN1CCCC[C@@H]1c1cccnc1 ZINC000009282726 555052680 /nfs/dbraw/zinc/05/26/80/555052680.db2.gz JRPMUIJJHGRRBA-MTMYEVCSSA-N 0 2 459.428 3.299 50 10 JGCALN COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)NC(=O)N(c4ccc5c(c4)OCO5)C3=O)o2)cc1 ZINC000013551780 555492268 /nfs/dbraw/zinc/49/22/68/555492268.db2.gz XQGIRIPJSJRQKF-GZTJUZNOSA-N 0 2 460.398 3.128 50 10 JGCALN Cn1c2cc(NCc3ccccc3)c(NS(=O)(=O)c3cccc4nsnc43)cc2n(C)c1=O ZINC000020854501 555848068 /nfs/dbraw/zinc/84/80/68/555848068.db2.gz RZGHCKIXWNPJGR-UHFFFAOYSA-N 0 2 480.575 3.295 50 10 JGCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000017281759 556250554 /nfs/dbraw/zinc/25/05/54/556250554.db2.gz MVDZMKXNLFGGPH-RGEXLXHISA-N 0 2 488.953 3.093 50 10 JGCALN CCOC(=O)c1oc2c(ccc([O-])c2C[NH+]2CCN(C)CC2)c(=O)c1-c1ccc(OC)cc1 ZINC000019682134 556359842 /nfs/dbraw/zinc/35/98/42/556359842.db2.gz UPYYDKCLUGHWGK-UHFFFAOYSA-N 0 2 452.507 3.098 50 10 biogenic JGCALN CCOC(=O)c1oc2c(ccc([O-])c2CN2CC[NH+](C)CC2)c(=O)c1-c1ccc(OC)cc1 ZINC000019682134 556359844 /nfs/dbraw/zinc/35/98/44/556359844.db2.gz UPYYDKCLUGHWGK-UHFFFAOYSA-N 0 2 452.507 3.098 50 10 biogenic JGCALN COc1ccc(S(=O)(=O)N2CC[NH+]([C@H](c3ccccc3)c3cc([N+](=O)[O-])ccc3[O-])CC2)cc1 ZINC000032801336 556496709 /nfs/dbraw/zinc/49/67/09/556496709.db2.gz OBGZQXFGZNRPOL-XMMPIXPASA-N 0 2 483.546 3.405 50 10 JGCALN O=C1C[C@H](c2ccc3c(c2)OCO3)c2c(cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221358 569738847 /nfs/dbraw/zinc/73/88/47/569738847.db2.gz XZWQMHOPHFEGIM-GFCCVEGCSA-N 0 2 476.393 3.452 50 10 biogenic JGCALN O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c(O)c1-3)[C@@H](c1ccc3c(c1)OCO3)CC(=O)O2 ZINC000096221358 569738848 /nfs/dbraw/zinc/73/88/48/569738848.db2.gz XZWQMHOPHFEGIM-GFCCVEGCSA-N 0 2 476.393 3.452 50 10 biogenic JGCALN COc1cc([C@@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1O ZINC000096222306 569739507 /nfs/dbraw/zinc/73/95/07/569739507.db2.gz JMPMALGZALIRCH-LBPRGKRZSA-N 0 2 478.409 3.438 50 10 biogenic JGCALN COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)ccc1O ZINC000096222306 569739508 /nfs/dbraw/zinc/73/95/08/569739508.db2.gz JMPMALGZALIRCH-LBPRGKRZSA-N 0 2 478.409 3.438 50 10 biogenic JGCALN COc1ccc([C@H]2CC(=O)Oc3cc(O)c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1O ZINC000096222893 569739813 /nfs/dbraw/zinc/73/98/13/569739813.db2.gz SWTLQCOHBMMJIT-GFCCVEGCSA-N 0 2 478.409 3.438 50 10 biogenic JGCALN COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c(O)c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1O ZINC000096222893 569739814 /nfs/dbraw/zinc/73/98/14/569739814.db2.gz SWTLQCOHBMMJIT-GFCCVEGCSA-N 0 2 478.409 3.438 50 10 biogenic JGCALN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(I)c3)C2=O)c1 ZINC000002945177 194175697 /nfs/dbraw/zinc/17/56/97/194175697.db2.gz CMYTTYQVEHHFKK-RIYZIHGNSA-N 0 2 462.243 3.280 50 10 JGCALN CCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3cccc4nsnc43)cc2s1 ZINC000033299034 520548201 /nfs/dbraw/zinc/54/82/01/520548201.db2.gz YTQUDTSQXUUDBZ-UHFFFAOYSA-N 0 2 454.580 3.286 50 10 JGCALN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Br)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000002985004 554419386 /nfs/dbraw/zinc/41/93/86/554419386.db2.gz DNHYNRUPKKVADX-QPEQYQDCSA-N 0 2 476.239 3.128 50 10 JGCALN COc1ccc(S(=O)(=O)Nc2ccc(O)c([C@@H](C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 ZINC000006023464 554500167 /nfs/dbraw/zinc/50/01/67/554500167.db2.gz XLTZZQLGXAKRIF-QGZVFWFLSA-N 0 2 475.441 3.368 50 10 JGCALN COc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)C(=O)C(F)(F)F)c2)cc1 ZINC000006023464 554500171 /nfs/dbraw/zinc/50/01/71/554500171.db2.gz XLTZZQLGXAKRIF-QGZVFWFLSA-N 0 2 475.441 3.368 50 10 JGCALN COc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3O)C2=O)cc1OC ZINC000008819383 554704560 /nfs/dbraw/zinc/70/45/60/554704560.db2.gz AJLBGRPAGSZHKW-IUXPMGMMSA-N 0 2 475.504 3.158 50 10 JGCALN COc1c2c(cc(CCN(C)C(C)=O)c1C=C1C(=O)NC(=O)N(c3ccc(F)cc3)C1=O)OCO2 ZINC000009045897 554870222 /nfs/dbraw/zinc/87/02/22/554870222.db2.gz KFYVRZSXGXXGAH-WOJGMQOQSA-N 0 2 483.452 3.091 50 10 biogenic JGCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccccc2)cc1 ZINC000015722646 555957764 /nfs/dbraw/zinc/95/77/64/555957764.db2.gz QGBWVESLDVBJKO-HKWRFOASSA-N 0 2 462.487 3.066 50 10 JGCALN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O ZINC000015837806 556021294 /nfs/dbraw/zinc/02/12/94/556021294.db2.gz LAYZUYWUGXAEHF-LFYBBSHMSA-N 0 2 451.660 3.483 50 10 JGCALN COc1cncnc1NS(=O)(=O)c1ccc(NC=C2C(C)=NN(c3ccc(C)cc3)C2=O)cc1 ZINC000095471046 569723336 /nfs/dbraw/zinc/72/33/36/569723336.db2.gz SKNWFWRCBHJSML-UDWIEESQSA-N 0 2 478.534 3.313 50 10 JGCALN