smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1S/C(=C\c2ccc([O-])c(I)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000001007657 194002048 /nfs/dbraw/zinc/00/20/48/194002048.db2.gz KCQAAPJNLFFLOX-NVNXTCNLSA-N -1 3 455.248 4.372 50 0 JIAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCc1c(C)[nH]c2ccc(Br)cc21 ZINC000001073108 194016855 /nfs/dbraw/zinc/01/68/55/194016855.db2.gz WTMCRRLPELPUNY-UHFFFAOYSA-N -1 3 457.777 4.422 50 0 JIAAHM COc1cc(C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)cc(OC)c1OC ZINC000001471158 194125348 /nfs/dbraw/zinc/12/53/48/194125348.db2.gz ZZXNGMWJVFVCEL-UHFFFAOYSA-N -1 3 456.520 4.074 50 0 JIAAHM CC[C@@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)[N-]c2c(F)cc(F)cc2Br)c1 ZINC000003024122 194210505 /nfs/dbraw/zinc/21/05/05/194210505.db2.gz DZJCQSNISUVHOR-SECBINFHSA-N -1 3 465.291 4.196 50 0 JIAAHM Cc1ccc(C(=O)COC(=O)c2cc(S(=O)(=O)[N-]CC(C)C)c(Cl)cc2Cl)cc1 ZINC000003266322 194256793 /nfs/dbraw/zinc/25/67/93/194256793.db2.gz BTKUOULUJKFYBF-UHFFFAOYSA-N -1 3 458.363 4.276 50 0 JIAAHM C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1)c1cc2ccccc2o1 ZINC000009596720 194795568 /nfs/dbraw/zinc/79/55/68/194795568.db2.gz PQXGJRZBQQLINF-WMLDXEAASA-N -1 3 462.955 4.035 50 0 JIAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N[C@H]3CCN(Cc4ccccc4)C3)c2)cc1 ZINC000012803246 195140583 /nfs/dbraw/zinc/14/05/83/195140583.db2.gz MGGVQENDGYBSJS-QHCPKHFHSA-N -1 3 463.603 4.109 50 0 JIAAHM CC(C)(CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1)N1CCCCC1 ZINC000012817403 195147560 /nfs/dbraw/zinc/14/75/60/195147560.db2.gz BOWGQBSASOFVHD-UHFFFAOYSA-N -1 3 450.004 4.135 50 0 JIAAHM O=C([O-])[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)N1CCN(CCc2ccncc2)CC1 ZINC000020676249 195200817 /nfs/dbraw/zinc/20/08/17/195200817.db2.gz KPWKXTMENSTRHH-HHHXNRCGSA-N -1 3 470.573 4.128 50 0 JIAAHM COC(=O)c1cc(S(=O)(=O)[N-]C2(c3ccc(F)cc3)CCCC2)c(Br)s1 ZINC000058161708 195369176 /nfs/dbraw/zinc/36/91/76/195369176.db2.gz IHROSPXCKUOXIU-UHFFFAOYSA-N -1 3 462.362 4.184 50 0 JIAAHM Cc1c2c(nn1-c1ccc(Cl)cc1)c(=O)[n-]nc2CSc1nnc(-c2ccccc2)o1 ZINC000096305999 130055555 /nfs/dbraw/zinc/05/55/55/130055555.db2.gz QBLMMEVOSIKGBP-UHFFFAOYSA-N -1 3 450.911 4.413 50 0 JIAAHM CC(C)C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cc(F)ccc2F)c(Cl)cc1Cl ZINC000002637673 519749284 /nfs/dbraw/zinc/74/92/84/519749284.db2.gz AWMFASVYXFKIOP-UHFFFAOYSA-N -1 3 495.331 4.001 50 0 JIAAHM CCCN1CCN(c2cc(C(=O)[O-])c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)CC1 ZINC000033260864 519860015 /nfs/dbraw/zinc/86/00/15/519860015.db2.gz IXNQTMAAPPCOFD-UHFFFAOYSA-N -1 3 452.942 4.371 50 0 JIAAHM CCN(CC)c1ccc(NC(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccs2)c(C)c1 ZINC000004762945 520917999 /nfs/dbraw/zinc/91/79/99/520917999.db2.gz KEZBMKMDMWWHKO-QFIPXVFZSA-N -1 3 471.648 4.431 50 0 JIAAHM CCCc1cc(Sc2ccc([N-]S(=O)(=O)c3ccc(OC)cc3)cc2)n2ncnc2n1 ZINC000033276031 521386043 /nfs/dbraw/zinc/38/60/43/521386043.db2.gz UJLVNNROUDPXST-UHFFFAOYSA-N -1 3 455.565 4.037 50 0 JIAAHM COc1ccc(-c2csc3[n-]c(CN(C[C@H](O)Cc4ccccc4)C(C)C)nc(=O)c23)cc1 ZINC000036206290 523173173 /nfs/dbraw/zinc/17/31/73/523173173.db2.gz VHQQDZLOIBKMMF-HXUWFJFHSA-N -1 3 463.603 4.474 50 0 JIAAHM COc1ccc(-n2c(Sc3ncnc4sccc43)nc3ccc([O-])cc3c2=O)cc1OC ZINC000016045677 523323675 /nfs/dbraw/zinc/32/36/75/523323675.db2.gz UHMNXXILGDOYNA-UHFFFAOYSA-N -1 3 464.528 4.264 50 0 JIAAHM COCCN(C)Cc1ccc2c(n1)sc(C(=O)OC)c2[N-]C(=O)c1c(F)cccc1Cl ZINC000014881841 523623620 /nfs/dbraw/zinc/62/36/20/523623620.db2.gz FXASIXOAHRENJO-UHFFFAOYSA-N -1 3 465.934 4.206 50 0 JIAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]Cc1ccc2c(c1)N(C(=O)c1ccc(C)cc1)CC2 ZINC000065003135 524250268 /nfs/dbraw/zinc/25/02/68/524250268.db2.gz JTRWBYDDJUQHMM-UHFFFAOYSA-N -1 3 470.978 4.338 50 0 JIAAHM COc1ccccc1-c1csc2[n-]c(CN(CCC(C)C)C[C@H](O)COC(C)C)nc(=O)c12 ZINC000036206592 524276598 /nfs/dbraw/zinc/27/65/98/524276598.db2.gz VEPULTYLPYJJQP-SFHVURJKSA-N -1 3 473.639 4.294 50 0 JIAAHM COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cccc(Cl)c3C)[n-]c(=O)c2C1 ZINC000033331795 524454098 /nfs/dbraw/zinc/45/40/98/524454098.db2.gz ANEQLTSZJFBXJY-UHFFFAOYSA-N -1 3 485.009 4.442 50 0 JIAAHM COc1ccc(NC(=O)N2CCC[C@@H]2c2nnc(C(=O)[N-]c3ccc(F)c(F)c3)s2)c(OC)c1 ZINC000064930842 524545732 /nfs/dbraw/zinc/54/57/32/524545732.db2.gz SDSBHFUWFCTJQB-QGZVFWFLSA-N -1 3 489.504 4.455 50 0 JIAAHM Cc1ccc(F)cc1S(=O)(=O)N1CCC[C@H]1c1nnc(C(=O)[N-]c2ccc(F)cc2F)s1 ZINC000064941598 524872652 /nfs/dbraw/zinc/87/26/52/524872652.db2.gz PCSUOGMKNXEPJL-INIZCTEOSA-N -1 3 482.509 4.042 50 0 JIAAHM C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@H]2CCCO2)c1)C12CC3CC(CC(C3)C1)C2 ZINC000046555032 525325969 /nfs/dbraw/zinc/32/59/69/525325969.db2.gz SEEZOVBUMUSTQI-IHDYFISCSA-N -1 3 481.058 4.132 50 0 JIAAHM Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)[N-]c3ccccc3F)s2)cc1Cl ZINC000064941650 525532795 /nfs/dbraw/zinc/53/27/95/525532795.db2.gz OUEAWUFZKWXBSI-QGZVFWFLSA-N -1 3 480.974 4.417 50 0 JIAAHM Cc1ccc([C@@H](CN2CCOCC2)NCc2nc(=O)c3cc(-c4ccccc4)sc3[n-]2)cc1 ZINC000022800462 525758397 /nfs/dbraw/zinc/75/83/97/525758397.db2.gz YIXTXYBZXNVNDF-JOCHJYFZSA-N -1 3 460.603 4.123 50 0 JIAAHM COc1cccc(CN2CCc3nc(SCC(=O)Nc4ccc(C)c(C)c4)[n-]c(=O)c3C2)c1 ZINC000033331812 525953840 /nfs/dbraw/zinc/95/38/40/525953840.db2.gz CZJPHAXHMMGVLT-UHFFFAOYSA-N -1 3 464.591 4.097 50 0 JIAAHM O=C(CCc1ccccc1)N1CCC(c2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)CC1 ZINC000033272994 526606071 /nfs/dbraw/zinc/60/60/71/526606071.db2.gz CCBLRNDVNSUSHL-UHFFFAOYSA-N -1 3 456.518 4.407 50 0 JIAAHM O=C(CSc1nc2c(cnn2-c2ccc(Cl)cc2)c(=O)[n-]1)N1CCC(Cc2ccccc2)CC1 ZINC000020209754 527056996 /nfs/dbraw/zinc/05/69/96/527056996.db2.gz OTQFDILYSFMEMB-UHFFFAOYSA-N -1 3 494.020 4.336 50 0 JIAAHM O=C1S/C(=C/c2ccc([O-])c(I)c2)C(=O)N1Cc1ccc(F)cc1 ZINC000033293525 527102532 /nfs/dbraw/zinc/10/25/32/527102532.db2.gz KCQAAPJNLFFLOX-OVCLIPMQSA-N -1 3 455.248 4.372 50 0 JIAAHM O=C([N-]c1ccc(F)c(F)c1)c1nnc([C@@H]2CCCN2C(=O)NCc2ccc(F)cc2)s1 ZINC000064930877 527196593 /nfs/dbraw/zinc/19/65/93/527196593.db2.gz YKDWTKAVAISXEJ-KRWDZBQOSA-N -1 3 461.469 4.254 50 0 JIAAHM O=C([N-]c1ccc(F)c(F)c1)c1nnc([C@H]2CCCN2C(=O)Nc2ccc3c(c2)OCO3)s1 ZINC000064930832 527196908 /nfs/dbraw/zinc/19/69/08/527196908.db2.gz WFVZDOOSEMNFGY-OAHLLOKOSA-N -1 3 473.461 4.166 50 0 JIAAHM CC(=C([O-])c1ccc(Cl)cc1)c1nn2c(N)nnc2nc1[C@@H](C)C(=O)c1ccc(Cl)cc1 ZINC000000623157 553712284 /nfs/dbraw/zinc/71/22/84/553712284.db2.gz HZGSRXDHESIEBW-VXGBXAGGSA-N -1 3 469.332 4.381 50 0 JIAAHM CC(=C([O-])c1ccc(Cl)cc1)c1nc2nnc(N)n2nc1[C@@H](C)C(=O)c1ccc(Cl)cc1 ZINC000000623157 553712287 /nfs/dbraw/zinc/71/22/87/553712287.db2.gz HZGSRXDHESIEBW-VXGBXAGGSA-N -1 3 469.332 4.381 50 0 JIAAHM O=C1c2ccc(-c3ccc4c(c3)C(=O)N(c3ccccc3O)C4=O)cc2C(=O)N1c1ccccc1[O-] ZINC000000754767 553777523 /nfs/dbraw/zinc/77/75/23/553777523.db2.gz NZLUHGDRKIJYQJ-UHFFFAOYSA-N -1 3 476.444 4.366 50 0 JIAAHM CCN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3cccs3)o2)cc1 ZINC000002723566 554309499 /nfs/dbraw/zinc/30/94/99/554309499.db2.gz UYQMLBMFMRPLCL-UHFFFAOYSA-N -1 3 468.560 4.261 50 0 JIAAHM Cc1c(Br)c(C(F)(F)F)nn1Cc1n[n-]c(=S)n1-c1cnn(Cc2ccccc2)c1 ZINC000002808269 554358213 /nfs/dbraw/zinc/35/82/13/554358213.db2.gz PWFYPYBSTHWRAT-UHFFFAOYSA-N -1 3 498.332 4.135 50 0 JIAAHM Cc1nn(Cc2n[n-]c(=S)n2-c2cnn(Cc3ccc(Cl)cc3Cl)c2)cc1Cl ZINC000002808298 554358223 /nfs/dbraw/zinc/35/82/23/554358223.db2.gz QORKZXUUYJKFTC-UHFFFAOYSA-N -1 3 454.774 4.314 50 0 JIAAHM CC[C@H](c1n[n-]c(=S)n1-c1cnn(Cc2ccc(C)cc2)c1)n1cc(Br)cn1 ZINC000002809689 554359929 /nfs/dbraw/zinc/35/99/29/554359929.db2.gz OFPVLWGTSOIFJT-QGZVFWFLSA-N -1 3 458.389 4.068 50 0 JIAAHM CCOc1cc([C@H]2c3c(-c4cc(Cl)c(C)cc4[O-])n[nH]c3C(=O)N2CCCOC)ccc1O ZINC000008845174 554741819 /nfs/dbraw/zinc/74/18/19/554741819.db2.gz ICRBYCXZKBSFIO-QHCPKHFHSA-N -1 3 471.941 4.430 50 0 JIAAHM C[C@H](Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)Nc1ccccc1 ZINC000008895151 554784718 /nfs/dbraw/zinc/78/47/18/554784718.db2.gz LBZODFDCOHQQSL-KRWDZBQOSA-N -1 3 467.547 4.088 50 0 JIAAHM CCOC([O-])=NC(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCCC3 ZINC000009126259 554919822 /nfs/dbraw/zinc/91/98/22/554919822.db2.gz FYKDIMQXNNOMIP-UHFFFAOYSA-N -1 3 487.603 4.090 50 0 JIAAHM CCOC(=O)[N-]C(=O)CSc1nc2sc3c(c2c(=O)n1-c1ccc(OC)cc1)CCCCC3 ZINC000009126259 554919825 /nfs/dbraw/zinc/91/98/25/554919825.db2.gz FYKDIMQXNNOMIP-UHFFFAOYSA-N -1 3 487.603 4.090 50 0 JIAAHM COc1ccc(Cl)cc1NC(=O)CSc1nnc(-c2cc(Br)ccc2[O-])n1C ZINC000009235331 555009440 /nfs/dbraw/zinc/00/94/40/555009440.db2.gz MLLBEDULIOBUTH-UHFFFAOYSA-N -1 3 483.775 4.343 50 0 JIAAHM Cc1ccc(N2CCN(CCc3nc4cc([N-]S(=O)(=O)c5ccccc5)ccc4n3C)CC2)cc1 ZINC000009243435 555018539 /nfs/dbraw/zinc/01/85/39/555018539.db2.gz XLFJJJHEHPHZIK-UHFFFAOYSA-N -1 3 489.645 4.047 50 0 JIAAHM Cc1ccc([C@H](C)C(=O)N2CCC(c3nc4c(nnn4Cc4cc(C)ccc4C)c(=O)[n-]3)CC2)cc1 ZINC000009250531 555023970 /nfs/dbraw/zinc/02/39/70/555023970.db2.gz OPKJPYVUTPYKCE-FQEVSTJZSA-N -1 3 484.604 4.410 50 0 JIAAHM O=C1[N-]C(=Cc2cccn2-c2ccc(I)cc2)C(=O)N1c1ccccc1 ZINC000009260671 555035476 /nfs/dbraw/zinc/03/54/76/555035476.db2.gz HYNDRMOQOPOITD-QGOAFFKASA-N -1 3 455.255 4.179 50 0 JIAAHM Cc1ccc(CN2CCCN(C(=O)c3cccc(S(=O)(=O)[N-]c4ccc(C)cc4)c3)CC2)cc1 ZINC000009319639 555094319 /nfs/dbraw/zinc/09/43/19/555094319.db2.gz KCZHHLPTJRCECG-UHFFFAOYSA-N -1 3 477.630 4.452 50 0 JIAAHM CCOC(=O)[C@]([O-])(c1ccc(N[S@](=O)C23CC4CC(CC(C4)C2)C3)c(C)c1)C(F)(F)F ZINC000009327785 555098353 /nfs/dbraw/zinc/09/83/53/555098353.db2.gz XDPHEJJSBATEGZ-IWROBLJLSA-N -1 3 459.530 4.352 50 0 JIAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)NCCC3=CCCCC3)c(C)c2)cc1 ZINC000009356503 555121779 /nfs/dbraw/zinc/12/17/79/555121779.db2.gz GXIBHPYRFBCEHB-UHFFFAOYSA-N -1 3 458.580 4.190 50 0 JIAAHM O=C([C@@H]1CN(Cc2nc(=O)c3c(-c4cccs4)csc3[n-]2)c2ccccc2O1)N1CCCCC1 ZINC000009367814 555130514 /nfs/dbraw/zinc/13/05/14/555130514.db2.gz GEDVUYOWIDSLEQ-IBGZPJMESA-N -1 3 492.626 4.493 50 0 JIAAHM COc1ccc(Cn2c3cc(OC)ccc3c(CNCc3ccc4c(c3)OCO4)c2C(=O)[O-])cc1 ZINC000009532272 555327258 /nfs/dbraw/zinc/32/72/58/555327258.db2.gz CEEWZLKSHCFUTO-UHFFFAOYSA-N -1 3 474.513 4.424 50 0 JIAAHM COc1ccc(CC(=O)Nc2ccc(OC)c(S(=O)(=O)[N-]c3ccccc3Cl)c2)cc1 ZINC000009539416 555330881 /nfs/dbraw/zinc/33/08/81/555330881.db2.gz JBHLXFKPLFYOAW-UHFFFAOYSA-N -1 3 460.939 4.339 50 0 JIAAHM Cc1ccc(CNC(=O)[C@H]([N-]S(=O)(=O)c2ccc(Br)s2)c2ccccc2)cc1 ZINC000009559388 555354131 /nfs/dbraw/zinc/35/41/31/555354131.db2.gz IFSXNGDVSRXDKQ-LJQANCHMSA-N -1 3 479.421 4.155 50 0 JIAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)c(C)c1 ZINC000009569291 555366561 /nfs/dbraw/zinc/36/65/61/555366561.db2.gz DMBVAPIHTPHIFR-UHFFFAOYSA-N -1 3 456.589 4.246 50 0 JIAAHM CCN(CC)c1cc(C)nc(Nc2ccc([N-]S(=O)(=O)c3ccc(NC(C)=O)cc3)cc2)n1 ZINC000009572516 555369278 /nfs/dbraw/zinc/36/92/78/555369278.db2.gz KJYSRIYGGQOKPJ-UHFFFAOYSA-N -1 3 468.583 4.134 50 0 JIAAHM O=C(CN1CCC(C(=O)Nc2ccccc2[O-])CC1)N[C@@H](c1cccs1)c1ccc(F)cc1 ZINC000009593816 555409304 /nfs/dbraw/zinc/40/93/04/555409304.db2.gz CYYXOHRNXURYHK-XMMPIXPASA-N -1 3 467.566 4.149 50 0 JIAAHM COc1cc(C)c(S(=O)(=O)[N-]c2ccc(-n3c(C)nc4ccccc4c3=O)cc2C)cc1C ZINC000009707420 555430236 /nfs/dbraw/zinc/43/02/36/555430236.db2.gz QSNNFVBEGKOCLW-UHFFFAOYSA-N -1 3 463.559 4.429 50 0 JIAAHM COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000013811289 555627819 /nfs/dbraw/zinc/62/78/19/555627819.db2.gz SNVNZNRCDXENJU-SMIHKQSGSA-N -1 3 494.931 4.417 50 0 JIAAHM O=C(Nc1cccc(F)c1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000020154374 555674187 /nfs/dbraw/zinc/67/41/87/555674187.db2.gz KIOQUAUBQJNQCQ-MRXNPFEDSA-N -1 3 483.384 4.178 50 0 JIAAHM CCN(CC)S(=O)(=O)c1ccc(NC(=O)CSc2nnc([N-]c3ccccc3F)s2)cc1 ZINC000010316496 555682653 /nfs/dbraw/zinc/68/26/53/555682653.db2.gz XJWOMPHOAWJODO-UHFFFAOYSA-N -1 3 495.627 4.182 50 0 JIAAHM CCC[C@H](C)N1CCN(C(=O)CCCCn2c(=O)c3[nH]c4ccc(OC)cc4c3[n-]c2=S)CC1 ZINC000020331670 555776979 /nfs/dbraw/zinc/77/69/79/555776979.db2.gz QQTQIESARUFYEP-KRWDZBQOSA-N -1 3 485.654 4.052 50 0 JIAAHM C[C@H](C(=O)Nc1ccc(Cl)cc1C(F)(F)F)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000011719934 555805537 /nfs/dbraw/zinc/80/55/37/555805537.db2.gz DXZKZSAKKUGNDL-GFCCVEGCSA-N -1 3 495.976 4.190 50 0 JIAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2ccc(OCCOc3ccc(C)cc3)c(Br)c2)S1 ZINC000020895905 555848422 /nfs/dbraw/zinc/84/84/22/555848422.db2.gz LAMLNJXKPDMOBD-HXUWFJFHSA-N -1 3 492.395 4.216 50 0 JIAAHM C[C@H](C(=O)NC(c1ccccc1)c1ccccc1)N1CCC(C(=O)Nc2ccccc2[O-])CC1 ZINC000015043524 555866085 /nfs/dbraw/zinc/86/60/85/555866085.db2.gz QUFMOGMMMTXJGI-HXUWFJFHSA-N -1 3 457.574 4.337 50 0 JIAAHM Cc1ccc(N2C(=O)C[C@@H](C(=O)N(C)Cc3nc4ccsc4c(=O)[n-]3)[C@@H]2c2cccs2)cc1 ZINC000022186937 555882812 /nfs/dbraw/zinc/88/28/12/555882812.db2.gz BHQVLUKOXVMKEI-IIBYNOLFSA-N -1 3 478.599 4.107 50 0 JIAAHM Cc1ccc(N2C(=O)C[C@H](C(=O)N(C)Cc3nc4ccsc4c(=O)[n-]3)[C@H]2c2cccs2)cc1 ZINC000022186933 555882873 /nfs/dbraw/zinc/88/28/73/555882873.db2.gz BHQVLUKOXVMKEI-KKSFZXQISA-N -1 3 478.599 4.107 50 0 JIAAHM CCN(CC)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3cc(Cl)ccc3Cl)o2)cc1 ZINC000015391387 555902812 /nfs/dbraw/zinc/90/28/12/555902812.db2.gz QMTQEPHVSBOWDK-UHFFFAOYSA-N -1 3 469.350 4.326 50 0 JIAAHM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)c2)cc1 ZINC000015477287 555910504 /nfs/dbraw/zinc/91/05/04/555910504.db2.gz LMHNAMDGBYAGOY-QHCPKHFHSA-N -1 3 467.591 4.346 50 0 JIAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)cc1 ZINC000022666470 555942228 /nfs/dbraw/zinc/94/22/28/555942228.db2.gz KRJLUAIMZNZJEO-UHFFFAOYSA-N -1 3 462.618 4.253 50 0 JIAAHM Cc1ccc(NC(=O)CCNC(=O)c2ccccc2)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000015706346 555952925 /nfs/dbraw/zinc/95/29/25/555952925.db2.gz SPVOSOQUVQJGQT-UHFFFAOYSA-N -1 3 471.966 4.208 50 0 JIAAHM COc1cccc([C@@H](CNC(=O)c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)N(C)C)c1 ZINC000012521203 555992816 /nfs/dbraw/zinc/99/28/16/555992816.db2.gz YUMZCYFOFRBJNY-XMMPIXPASA-N -1 3 481.618 4.146 50 0 JIAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCCN(Cc4ccccc4)CC3)c2)cc1 ZINC000012526122 555993970 /nfs/dbraw/zinc/99/39/70/555993970.db2.gz DTUXNOSXEXWRPG-UHFFFAOYSA-N -1 3 477.630 4.452 50 0 JIAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(CCc3nc4ccccc4n3C)cc2)cc1OC ZINC000015870644 556050417 /nfs/dbraw/zinc/05/04/17/556050417.db2.gz GTDKWOALLZGOHN-UHFFFAOYSA-N -1 3 451.548 4.177 50 0 JIAAHM Cc1cc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)ccc1NC(=O)c1cccc(S(C)(=O)=O)c1 ZINC000024436745 556131189 /nfs/dbraw/zinc/13/11/89/556131189.db2.gz KSMCPGFRNWXXBY-UHFFFAOYSA-N -1 3 498.626 4.330 50 0 JIAAHM Cc1nc(-c2ccc(NC(=O)c3ccccc3SC[C@@]3(C)NC(=O)[N-]C3=O)cc2)cs1 ZINC000024775442 556154535 /nfs/dbraw/zinc/15/45/35/556154535.db2.gz FLXRVOLAHKUZBE-JOCHJYFZSA-N -1 3 452.561 4.061 50 0 JIAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N[C@@H](CN(C)C)c3ccccc3)cc2)cc1C ZINC000024928761 556164383 /nfs/dbraw/zinc/16/43/83/556164383.db2.gz INRKFLAJOCJQEK-DEOSSOPVSA-N -1 3 451.592 4.137 50 0 JIAAHM C[C@]1(CSc2ccccc2C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)NC(=O)[N-]C1=O ZINC000024971864 556166180 /nfs/dbraw/zinc/16/61/80/556166180.db2.gz KCJKPDBEZMVXPW-GOSISDBHSA-N -1 3 457.861 4.301 50 0 JIAAHM COc1ccccc1-n1ncc2c1nc(SCC(=O)Nc1cccc3ccccc31)[n-]c2=O ZINC000016974308 556193220 /nfs/dbraw/zinc/19/32/20/556193220.db2.gz UWYSLZYYIRCQPK-UHFFFAOYSA-N -1 3 457.515 4.414 50 0 JIAAHM O=C(NC[C@@H](c1ccccc1)N1CCCC1)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl ZINC000013002269 556195327 /nfs/dbraw/zinc/19/53/27/556195327.db2.gz LLIXADGAOQTSOR-FQEVSTJZSA-N -1 3 482.433 4.001 50 0 JIAAHM COc1ccc(-c2nc(C)c(CC[N-]S(=O)(=O)c3ccc(Cl)s3)s2)cc1OC ZINC000016991993 556195815 /nfs/dbraw/zinc/19/58/15/556195815.db2.gz DATKDMSRVSZAJU-UHFFFAOYSA-N -1 3 459.014 4.372 50 0 JIAAHM COc1c(C)cc(S(=O)(=O)[N-]c2ccc(-c3ccc(N4CCCC4)nn3)cc2)c(C)c1C ZINC000016994408 556198571 /nfs/dbraw/zinc/19/85/71/556198571.db2.gz OMXSZDSIJHEMQN-UHFFFAOYSA-N -1 3 452.580 4.478 50 0 JIAAHM CCOc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000017968158 556273522 /nfs/dbraw/zinc/27/35/22/556273522.db2.gz JBORHJLCHNCQBK-ZRBLBEILSA-N -1 3 464.905 4.495 50 0 JIAAHM Cc1ccc(C([O-])=C2[C@H](c3ccc(-c4ccc(F)cc4)o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000027749804 556305673 /nfs/dbraw/zinc/30/56/73/556305673.db2.gz ZHCQVLVRZGUEJE-IPJJNNNSSA-N -1 3 462.399 4.498 50 0 JIAAHM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)Nc3ccc(OC)c(OC)c3)ccc2C)cc1 ZINC000013137122 556367326 /nfs/dbraw/zinc/36/73/26/556367326.db2.gz RGAAZKLMPZIAEF-UHFFFAOYSA-N -1 3 456.520 4.074 50 0 JIAAHM Cc1nc2ccccc2nc1N1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(Br)ccc32)CC1 ZINC000032091480 556414518 /nfs/dbraw/zinc/41/45/18/556414518.db2.gz GMAGIEGEUBRFCE-NRFANRHFSA-N -1 3 480.366 4.130 50 0 JIAAHM Cc1ccc(Cl)cc1NC(=O)[C@@H]([N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 ZINC000008598749 562945149 /nfs/dbraw/zinc/94/51/49/562945149.db2.gz FEXZCHSOEIFHEQ-QHCPKHFHSA-N -1 3 483.977 4.191 50 0 JIAAHM CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NC3CCCCCC3)c([O-])c2c1 ZINC000006296470 569588805 /nfs/dbraw/zinc/58/88/05/569588805.db2.gz OGVDEAPJBRGQIE-UHFFFAOYSA-N -1 3 467.591 4.196 50 0 JIAAHM Cc1ccc(I)cc1NC(=O)CSc1nnc(-c2ccc([O-])cc2)o1 ZINC000008445901 569590630 /nfs/dbraw/zinc/59/06/30/569590630.db2.gz OSMVQAPHDIMOEB-UHFFFAOYSA-N -1 3 467.288 4.086 50 0 JIAAHM O=C(NCc1ccccc1)c1nc[n-]c1C(=O)Nc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000008716820 569596496 /nfs/dbraw/zinc/59/64/96/569596496.db2.gz AWTJSFHNBXXRCH-UHFFFAOYSA-N -1 3 458.905 4.476 50 0 JIAAHM O=C(Nc1ccc(Cl)cc1C(=O)c1ccccc1)c1nc[n-]c1C(=O)NCc1ccccc1 ZINC000008716820 569596497 /nfs/dbraw/zinc/59/64/97/569596497.db2.gz AWTJSFHNBXXRCH-UHFFFAOYSA-N -1 3 458.905 4.476 50 0 JIAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC([NH+]4CCCCC4)CC3)cc2C(=O)[O-])cc1 ZINC000033007386 569615393 /nfs/dbraw/zinc/61/53/93/569615393.db2.gz PMIATTPKFGTRMS-UHFFFAOYSA-N -1 3 487.622 4.039 50 0 JIAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC([NH+]4CCCCC4)CC3)cc2C(=O)[O-])c(C)c1 ZINC000033007261 569615455 /nfs/dbraw/zinc/61/54/55/569615455.db2.gz NESAYFLNOQPLBA-UHFFFAOYSA-N -1 3 471.623 4.257 50 0 JIAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(N4CCCC4)nc(C)n3)cc2)cc1 ZINC000033318471 569623139 /nfs/dbraw/zinc/62/31/39/569623139.db2.gz HNOYXACWUCKTNY-UHFFFAOYSA-N -1 3 453.568 4.328 50 0 JIAAHM COc1ccccc1CN1CCc2nc(SCC(=O)Nc3ccccc3Cl)[n-]c(=O)c2C1 ZINC000033331774 569624364 /nfs/dbraw/zinc/62/43/64/569624364.db2.gz OOXIFKMFGRXTFQ-UHFFFAOYSA-N -1 3 470.982 4.133 50 0 JIAAHM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccccc3F)c(C)n2C)sc1C(=O)N1CCCCC1 ZINC000065035926 569652848 /nfs/dbraw/zinc/65/28/48/569652848.db2.gz CDXFZESYOSNYFX-UHFFFAOYSA-N -1 3 476.599 4.331 50 0 JIAAHM CCCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(OC)c(OC)c3)cc2)nc1 ZINC000065063463 569656592 /nfs/dbraw/zinc/65/65/92/569656592.db2.gz KFCPOLCGUXXNAP-UHFFFAOYSA-N -1 3 485.562 4.222 50 0 JIAAHM Cc1sc(-c2nnc(C(=O)N3CCCCC3)o2)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1F ZINC000065116751 569666756 /nfs/dbraw/zinc/66/67/56/569666756.db2.gz LCAGCOFJIXGREV-UHFFFAOYSA-N -1 3 484.962 4.326 50 0 JIAAHM CCOC([O-])=NC(=O)[C@@H](CC(=O)Nc1nc2cc(OC)ccc2s1)[C@H](C)c1ccccc1 ZINC000035142138 569675727 /nfs/dbraw/zinc/67/57/27/569675727.db2.gz RMBDEWQGKJXVCR-PBHICJAKSA-N -1 3 455.536 4.326 50 0 JIAAHM CCOC(=O)[N-]C(=O)[C@@H](CC(=O)Nc1nc2cc(OC)ccc2s1)[C@H](C)c1ccccc1 ZINC000035142138 569675728 /nfs/dbraw/zinc/67/57/28/569675728.db2.gz RMBDEWQGKJXVCR-PBHICJAKSA-N -1 3 455.536 4.326 50 0 JIAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(C(=O)c2ccc(Br)o2)[C@@H](c2ccco2)C1 ZINC000079112144 569706869 /nfs/dbraw/zinc/70/68/69/569706869.db2.gz YITJGVLVLWZCPU-MRXNPFEDSA-N -1 3 492.351 4.388 50 0 JIAAHM COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4ccc(C)cc4)cc3)c(=O)oc21 ZINC000095470712 569723307 /nfs/dbraw/zinc/72/33/07/569723307.db2.gz PNUSQSFAOJCMAT-UHFFFAOYSA-N -1 3 464.499 4.163 50 0 JIAAHM Cn1c2ccccc2cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)c1=O ZINC000096222927 569739831 /nfs/dbraw/zinc/73/98/31/569739831.db2.gz LSOWDMBICCCUDK-IBGZPJMESA-N -1 3 465.461 4.459 50 0 biogenic JIAAHM Cc1nc(Nc2ccc([N-]S(=O)(=O)c3ccc(OC(F)(F)F)cc3)cc2)cc(-n2ccnc2)n1 ZINC000036705850 569780208 /nfs/dbraw/zinc/78/02/08/569780208.db2.gz HQQSHOCABJSJKR-UHFFFAOYSA-N -1 3 490.467 4.414 50 0 JIAAHM CCc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)N(C)C)cc1 ZINC000039975680 569812675 /nfs/dbraw/zinc/81/26/75/569812675.db2.gz MLNAQZOQWBRSKH-RUZDIDTESA-N -1 3 481.618 4.091 50 0 JIAAHM Cc1cccc(CSc2nc3c(c(=O)[n-]2)C(C(=O)Nc2cccc(Cl)c2)CC(=O)N3)c1 ZINC000046074796 569843440 /nfs/dbraw/zinc/84/34/40/569843440.db2.gz REILRUCLWOTHCW-INIZCTEOSA-N -1 3 454.939 4.089 50 0 JIAAHM Cc1c(Cl)cccc1NC(=O)C1CC(=O)Nc2nc(SCc3ccccc3)[n-]c(=O)c21 ZINC000046074611 569843458 /nfs/dbraw/zinc/84/34/58/569843458.db2.gz SFGXSARSDOCBML-CQSZACIVSA-N -1 3 454.939 4.089 50 0 JIAAHM O=C(Nc1cccc(C(F)(F)F)c1)C1CC(=O)Nc2nc(SCc3ccccc3)[n-]c(=O)c21 ZINC000046074580 569843461 /nfs/dbraw/zinc/84/34/61/569843461.db2.gz ILHOMFOKATWNIV-HNNXBMFYSA-N -1 3 474.464 4.146 50 0 JIAAHM Cc1cccc(CSc2nc3c(c(=O)[n-]2)C(C(=O)Nc2cccc(Cl)c2)CC(=O)N3)c1 ZINC000046074798 569843515 /nfs/dbraw/zinc/84/35/15/569843515.db2.gz REILRUCLWOTHCW-MRXNPFEDSA-N -1 3 454.939 4.089 50 0 JIAAHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(SCc4ccccc4C)[n-]c(=O)c32)cc1Cl ZINC000046074737 569843539 /nfs/dbraw/zinc/84/35/39/569843539.db2.gz VVDOUFIRGGZSGE-MRXNPFEDSA-N -1 3 468.966 4.397 50 0 JIAAHM Cc1ccc(CSc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(Cl)cc2)CC(=O)N3)cc1 ZINC000046074934 569843749 /nfs/dbraw/zinc/84/37/49/569843749.db2.gz AJQKSHKBLVZTHC-INIZCTEOSA-N -1 3 454.939 4.089 50 0 JIAAHM Cc1cccc(NC(=O)C2CC(=O)Nc3nc(SCc4ccc(Cl)cc4)[n-]c(=O)c32)c1 ZINC000046075168 569843870 /nfs/dbraw/zinc/84/38/70/569843870.db2.gz HVPUHHAMYMPLKT-INIZCTEOSA-N -1 3 454.939 4.089 50 0 JIAAHM O=C(Nc1ccc(F)cc1F)C1CC(=O)Nc2nc(SCc3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000046075215 569843984 /nfs/dbraw/zinc/84/39/84/569843984.db2.gz SSNFJOLOVNWZJN-CYBMUJFWSA-N -1 3 476.892 4.058 50 0 JIAAHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(O)ccc2Br)cc1 ZINC000105972559 569853584 /nfs/dbraw/zinc/85/35/84/569853584.db2.gz ZCRBJNOIEKTOBR-FDFHNCONSA-N -1 3 495.329 4.214 50 0 JIAAHM COc1cccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)c2ccsc2)c1 ZINC000170612439 569872792 /nfs/dbraw/zinc/87/27/92/569872792.db2.gz HCHMJFIKRKOLBT-NRFANRHFSA-N -1 3 455.561 4.120 50 0 JIAAHM CCOC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2C)[C@@H]3c2ccc(F)cc2)cc1 ZINC000229985819 570043163 /nfs/dbraw/zinc/04/31/63/570043163.db2.gz BWFLKAYZLZOWIC-RBZQAINGSA-N -1 3 474.488 4.362 50 0 JIAAHM COc1cc2c(cc1OC)CN([C@@H]1CCN(Cc3cccc(Cl)c3)C[C@@H]1CCC(=O)[O-])CC2 ZINC000299784315 570176683 /nfs/dbraw/zinc/17/66/83/570176683.db2.gz XDHLJWVWPOHIIP-NZQKXSOJSA-N -1 3 473.013 4.471 50 0 JIAAHM Cc1ccc(C)c([N-]S(=O)(=O)c2ccc(OCC(=O)NCc3ccccc3Cl)cc2)c1 ZINC000001071236 194015991 /nfs/dbraw/zinc/01/59/91/194015991.db2.gz LLKFUPRZDXFZLS-UHFFFAOYSA-N -1 3 458.967 4.453 50 0 JIAAHM O=C1c2ccc(Oc3ccc4c(c3)C(=O)N(c3ccccc3O)C4=O)cc2C(=O)N1c1ccccc1[O-] ZINC000001233572 194077543 /nfs/dbraw/zinc/07/75/43/194077543.db2.gz SZORRHGDLFDXQY-UHFFFAOYSA-N -1 3 492.443 4.491 50 0 JIAAHM CCOCCn1cnc2sc(C(=O)[N-]c3c(F)cc(F)cc3Br)c(C)c2c1=O ZINC000002923270 194170478 /nfs/dbraw/zinc/17/04/78/194170478.db2.gz CHISRDFTYADAMU-UHFFFAOYSA-N -1 3 472.311 4.096 50 0 JIAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCN(c4ccccc4F)CC3)c2)cc1 ZINC000003237123 194247459 /nfs/dbraw/zinc/24/74/59/194247459.db2.gz WFZBLYVDJGASIV-UHFFFAOYSA-N -1 3 467.566 4.206 50 0 JIAAHM Cc1cccc(NC(=O)COC(=O)c2cc(S(=O)(=O)[N-]CC(C)C)c(Cl)cc2Cl)c1C ZINC000003322850 194281665 /nfs/dbraw/zinc/28/16/65/194281665.db2.gz FZGLAHGMQYHJAJ-UHFFFAOYSA-N -1 3 487.405 4.340 50 0 JIAAHM COc1cc(OC)cc(C(=O)[N-]n2cc(C(=O)Nc3cccc(Cl)c3)c3ccccc3c2=O)c1 ZINC000004757300 194394863 /nfs/dbraw/zinc/39/48/63/194394863.db2.gz RQDYMDBGQYXFIL-UHFFFAOYSA-N -1 3 477.904 4.308 50 0 JIAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@]2(S1)c1cccc(C)c1N(Cc1ccc(OCCC(C)C)cc1)C2=O ZINC000009925772 195023700 /nfs/dbraw/zinc/02/37/00/195023700.db2.gz VIHRHBMHQZARMI-AREMUKBSSA-N -1 3 494.617 4.122 50 0 JIAAHM N=C1c2ccccc2CN1c1ccc(N2CCOCC2)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1 ZINC000012616775 195055211 /nfs/dbraw/zinc/05/52/11/195055211.db2.gz XUKLBJIWOOCVEH-UHFFFAOYSA-N -1 3 482.993 4.323 50 0 JIAAHM COc1cc(CCC(=O)Nc2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)cc(OC)c1OC ZINC000012639251 195069710 /nfs/dbraw/zinc/06/97/10/195069710.db2.gz PRHWFNGBZYTPSQ-UHFFFAOYSA-N -1 3 488.537 4.224 50 0 JIAAHM COc1cc([C@H]2N[C@@H](C(=O)[O-])Cc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc(OC)c1OC ZINC000012660529 195080321 /nfs/dbraw/zinc/08/03/21/195080321.db2.gz VRKRWENUJHICRF-RCZVLFRGSA-N -1 3 488.540 4.461 50 0 biogenic JIAAHM C[N-]S(=O)(=O)c1cc(C(=O)NCc2ccc(-c3nc4ccccc4s3)o2)ccc1Cl ZINC000012764692 195112789 /nfs/dbraw/zinc/11/27/89/195112789.db2.gz NJKMATMJOHYIOU-UHFFFAOYSA-N -1 3 461.952 4.048 50 0 JIAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3cccc(F)c3)N(C)C)cc2)cc1 ZINC000012775430 195120302 /nfs/dbraw/zinc/12/03/02/195120302.db2.gz MMCKURKZRYKKHX-DEOSSOPVSA-N -1 3 485.581 4.058 50 0 JIAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N[C@@H]3CCN(Cc4ccccc4)C3)c2)cc1 ZINC000012803230 195140649 /nfs/dbraw/zinc/14/06/49/195140649.db2.gz MGGVQENDGYBSJS-HSZRJFAPSA-N -1 3 463.603 4.109 50 0 JIAAHM O=c1[nH]c(=S)n(CCc2ccccc2)c([O-])c1[C@@H]1NCCc2c3cc(Cl)ccc3[nH]c21 ZINC000020621934 195190444 /nfs/dbraw/zinc/19/04/44/195190444.db2.gz HKGVLEJVDUCPMI-FQEVSTJZSA-N -1 3 452.967 4.224 50 0 JIAAHM CCc1nc2ccccc2n1CC(=O)Nc1ccc(C)c(S(=O)(=O)[N-]c2ccc(OC)cc2)c1 ZINC000020899286 195240919 /nfs/dbraw/zinc/24/09/19/195240919.db2.gz FMTXUUWSJDWJJK-UHFFFAOYSA-N -1 3 478.574 4.355 50 0 JIAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(N4CCCCC4)nc(C)n3)cc2)cc1 ZINC000021794847 195322034 /nfs/dbraw/zinc/32/20/34/195322034.db2.gz NXOCPDVGZWYMRO-UHFFFAOYSA-N -1 3 453.568 4.328 50 0 JIAAHM CC(=O)N1c2cc(S(=O)(=O)[N-][C@H]3CCCc4ccccc43)c(Br)cc2C[C@H]1C ZINC000040450683 519638788 /nfs/dbraw/zinc/63/87/88/519638788.db2.gz FPOBCBHCRMLZLX-YJYMSZOUSA-N -1 3 463.397 4.103 50 0 JIAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2cc(Br)ccc2OCc2ccc(C)cc2)S1 ZINC000020896199 519643479 /nfs/dbraw/zinc/64/34/79/519643479.db2.gz VXWXXSLKFKLYHK-IBGZPJMESA-N -1 3 462.369 4.338 50 0 JIAAHM CCOC(=O)C[C@@H](NC(=O)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl)c1ccc(C)cc1 ZINC000012413154 520842608 /nfs/dbraw/zinc/84/26/08/520842608.db2.gz DXCIPDQNFCSPAD-LJQANCHMSA-N -1 3 499.416 4.167 50 0 JIAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000009670384 521130879 /nfs/dbraw/zinc/13/08/79/521130879.db2.gz GREMMCLHAVGTJP-UHFFFAOYSA-N -1 3 493.629 4.281 50 0 JIAAHM COCCCN(Cc1nc(=O)c2c(-c3ccc(C)c(C)c3)csc2[n-]1)C[C@@H](O)COCC(C)C ZINC000036205394 523269819 /nfs/dbraw/zinc/26/98/19/523269819.db2.gz ZGJWMBVKXNEEDK-OAQYLSRUSA-N -1 3 487.666 4.140 50 0 JIAAHM COc1ccccc1C(=O)[N-]n1c(=O)c2ccccc2nc1-c1ccc(Br)cc1 ZINC000027527371 524359920 /nfs/dbraw/zinc/35/99/20/524359920.db2.gz OJRRWJVPVJEDBB-UHFFFAOYSA-N -1 3 450.292 4.219 50 0 JIAAHM COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cccc(Cl)c3)[n-]c(=O)c2C1 ZINC000020467762 524454456 /nfs/dbraw/zinc/45/44/56/524454456.db2.gz BBVNJBLQUUDBRS-UHFFFAOYSA-N -1 3 470.982 4.133 50 0 JIAAHM COc1ccccc1CN1CCc2nc(SCC(=O)Nc3c(C)cc(C)cc3C)[n-]c(=O)c2C1 ZINC000033331793 524454737 /nfs/dbraw/zinc/45/47/37/524454737.db2.gz ZRANAKGGMILGHM-UHFFFAOYSA-N -1 3 478.618 4.405 50 0 JIAAHM COc1ccc(NC(=O)N2CCC[C@@H]2c2nnc(C(=O)[N-]c3ccc(F)c(F)c3)s2)cc1 ZINC000064930818 524545948 /nfs/dbraw/zinc/54/59/48/524545948.db2.gz UKLZJSCFTGBJFN-QGZVFWFLSA-N -1 3 459.478 4.446 50 0 JIAAHM Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)NC[C@H](c2ccccc2)N2CCCC2)cc1 ZINC000016259297 525271256 /nfs/dbraw/zinc/27/12/56/525271256.db2.gz ZUSUPGFNKOGEPN-RUZDIDTESA-N -1 3 463.603 4.363 50 0 JIAAHM Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)cc1C ZINC000064941544 525533429 /nfs/dbraw/zinc/53/34/29/525533429.db2.gz OGSOPNMCFQGBGB-GOSISDBHSA-N -1 3 478.546 4.211 50 0 JIAAHM Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)cc1C ZINC000064941548 525537107 /nfs/dbraw/zinc/53/71/07/525537107.db2.gz OGSOPNMCFQGBGB-SFHVURJKSA-N -1 3 478.546 4.211 50 0 JIAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC[C@H](C[NH+]4CCCC4)C3)c(C(=O)[O-])c2)cc1C ZINC000033253740 525606641 /nfs/dbraw/zinc/60/66/41/525606641.db2.gz QAMIVBJSXALQBK-HXUWFJFHSA-N -1 3 471.623 4.115 50 0 JIAAHM Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c(c1)C(C)(C)CN2CC(=O)N1CCCC1 ZINC000033129746 525778316 /nfs/dbraw/zinc/77/83/16/525778316.db2.gz XYDYQZAPAPMPMZ-UHFFFAOYSA-N -1 3 462.015 4.169 50 0 JIAAHM Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc(N2CCC[C@@H](C[NH+]3CCCC3)C2)c(C(=O)[O-])c1 ZINC000033253769 525784318 /nfs/dbraw/zinc/78/43/18/525784318.db2.gz ORVQCZMCDKILLE-SFHVURJKSA-N -1 3 492.041 4.460 50 0 JIAAHM CSc1ccc(-c2noc(CSc3nc4[n-]ncc4c(=O)n3-c3ccc(F)c(F)c3)n2)cc1 ZINC000033292224 525949389 /nfs/dbraw/zinc/94/93/89/525949389.db2.gz HDVUSICGDUDXSK-UHFFFAOYSA-N -1 3 484.513 4.451 50 0 JIAAHM CSc1ccc(-c2noc(CSc3nc4n[n-]cc4c(=O)n3-c3ccc(F)c(F)c3)n2)cc1 ZINC000033292224 525949398 /nfs/dbraw/zinc/94/93/98/525949398.db2.gz HDVUSICGDUDXSK-UHFFFAOYSA-N -1 3 484.513 4.451 50 0 JIAAHM COc1cccc(NC(=O)N2CCC(c3nnc(C(=O)[N-]c4ccccc4F)s3)CC2)c1 ZINC000033273151 526186391 /nfs/dbraw/zinc/18/63/91/526186391.db2.gz DTVHCFAOAHGKEV-UHFFFAOYSA-N -1 3 455.515 4.350 50 0 JIAAHM O=C(c1ccccc1)N1CCC[C@H](c2nc3c(nnn3Cc3ccc(-c4ccccc4)cc3)c(=O)[n-]2)C1 ZINC000020440415 526792561 /nfs/dbraw/zinc/79/25/61/526792561.db2.gz BYEAGNSKVUFBDT-DEOSSOPVSA-N -1 3 490.567 4.250 50 0 JIAAHM O=C([N-]c1ccc(F)c(F)c1)c1nnc([C@H]2CCCN2C(=O)NCc2ccc(F)cc2)s1 ZINC000064930876 527196960 /nfs/dbraw/zinc/19/69/60/527196960.db2.gz YKDWTKAVAISXEJ-QGZVFWFLSA-N -1 3 461.469 4.254 50 0 JIAAHM O=C([N-]c1ccccc1F)c1nnc([C@H]2CCCN2S(=O)(=O)c2ccc3c(c2)CCCC3)s1 ZINC000064941802 527424381 /nfs/dbraw/zinc/42/43/81/527424381.db2.gz ISMNMYSIEMOBCP-HXUWFJFHSA-N -1 3 486.594 4.334 50 0 JIAAHM O=c1[n-]c(=O)n(CCc2ccccc2)c2c1C(C(F)(F)F)(C(F)(F)F)N=C(Cc1ccccc1)N2 ZINC000001264234 553938127 /nfs/dbraw/zinc/93/81/27/553938127.db2.gz MMMYCHBETMGDHW-UHFFFAOYSA-N -1 3 496.411 4.166 50 0 JIAAHM COC(=O)[C@@]([N-]c1ccc(OC(F)(F)Cl)cc1)(NC(=O)c1ccccc1OC)C(F)(F)F ZINC000002192080 554087171 /nfs/dbraw/zinc/08/71/71/554087171.db2.gz YPXCBQIVYREUMA-QGZVFWFLSA-N -1 3 482.789 4.137 50 0 JIAAHM C[C@@H]1CCC[C@H](N2C(=O)[N-][C@@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2=O)[C@@H]1C ZINC000002417210 554195950 /nfs/dbraw/zinc/19/59/50/554195950.db2.gz AFJQEJOCFVFBRV-CWLSSQECSA-N -1 3 465.394 4.070 50 0 JIAAHM CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccccc3Cl)o2)cc1 ZINC000002494214 554227887 /nfs/dbraw/zinc/22/78/87/554227887.db2.gz XSKDFNVFIHBGSJ-UHFFFAOYSA-N -1 3 482.949 4.463 50 0 JIAAHM O=C(NC1CCCCCC1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000002498876 554229374 /nfs/dbraw/zinc/22/93/74/554229374.db2.gz ZHNZFXKVKGGPAV-QGZVFWFLSA-N -1 3 485.469 4.239 50 0 JIAAHM COCCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3[O-])c2[C@H]1c1ccc(O)c(OC)c1 ZINC000008845401 554742619 /nfs/dbraw/zinc/74/26/19/554742619.db2.gz VXWQEDLKARNINE-JOCHJYFZSA-N -1 3 457.914 4.040 50 0 JIAAHM C[C@H](NC(=O)CSc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)c1ccc2c(c1)CCCC2 ZINC000008855990 554751881 /nfs/dbraw/zinc/75/18/81/554751881.db2.gz ABVWSMOUJZKLRR-INIZCTEOSA-N -1 3 459.575 4.369 50 0 JIAAHM CCN(C1CCCCC1)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(Cc3ccc(F)cc3)o2)cc1 ZINC000008921994 554818917 /nfs/dbraw/zinc/81/89/17/554818917.db2.gz ACDFIDRNGQHKJG-UHFFFAOYSA-N -1 3 486.569 4.395 50 0 JIAAHM CN(Cc1cccs1)C(=O)c1cc(S(=O)(=O)[N-]Cc2ccco2)c(Cl)cc1Cl ZINC000008945335 554833200 /nfs/dbraw/zinc/83/32/00/554833200.db2.gz OQFPYKOIPQOLSP-UHFFFAOYSA-N -1 3 459.376 4.399 50 0 JIAAHM CCOC(=O)c1c(C)c(C)sc1NC(=O)CSc1nc2sc3c(c2c(=O)[n-]1)CCC3 ZINC000009070111 554886226 /nfs/dbraw/zinc/88/62/26/554886226.db2.gz NINXRYQSYRZTPG-UHFFFAOYSA-N -1 3 463.606 4.059 50 0 JIAAHM C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4cc(Cl)ccc4[O-])[nH]n3)cc2)C1 ZINC000009124336 554915494 /nfs/dbraw/zinc/91/54/94/554915494.db2.gz JCQYDRPCMFMNET-AWEZNQCLSA-N -1 3 474.970 4.109 50 0 JIAAHM C[C@H]1CCCN(S(=O)(=O)c2ccc(NC(=O)c3cc(-c4cc(Cl)ccc4[O-])n[nH]3)cc2)C1 ZINC000009124336 554915495 /nfs/dbraw/zinc/91/54/95/554915495.db2.gz JCQYDRPCMFMNET-AWEZNQCLSA-N -1 3 474.970 4.109 50 0 JIAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(NC(C)=O)cc2)cc1NC(=O)c1cccc(Cl)c1 ZINC000009288438 555062253 /nfs/dbraw/zinc/06/22/53/555062253.db2.gz IKYCVNVSQSXEHW-UHFFFAOYSA-N -1 3 473.938 4.360 50 0 JIAAHM C[C@H](CCc1ccccc1)NC(=O)[C@H](C)OC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000009318520 555093740 /nfs/dbraw/zinc/09/37/40/555093740.db2.gz IWYLVDIGBZMTRO-MOPGFXCFSA-N -1 3 498.576 4.309 50 0 JIAAHM CCSc1nnc(NC(=O)CSc2nnc([N-]C(=O)c3c(F)cccc3Cl)s2)s1 ZINC000009368219 555131138 /nfs/dbraw/zinc/13/11/38/555131138.db2.gz ONYDCRKZEFUGSS-UHFFFAOYSA-N -1 3 491.020 4.277 50 0 JIAAHM 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O=C(CSc1nc2nncc-2c(O)[n-]1)Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1 ZINC000032686474 556470435 /nfs/dbraw/zinc/47/04/35/556470435.db2.gz YPGSMVDWYSBWJL-UHFFFAOYSA-N -1 3 488.451 4.060 50 0 JIAAHM C[C@@H](Sc1nc2ccccc2c(=O)n1-c1ccccc1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000032855398 556512155 /nfs/dbraw/zinc/51/21/55/556512155.db2.gz KWSCLKGLIIRIJH-MRXNPFEDSA-N -1 3 479.583 4.121 50 0 JIAAHM Cc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000008596353 562944403 /nfs/dbraw/zinc/94/44/03/562944403.db2.gz WVOJLNYLQPGUTH-IBGZPJMESA-N -1 3 487.006 4.181 50 0 JIAAHM CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCCC3=CCCCC3)c([O-])c2c1 ZINC000006296468 569588932 /nfs/dbraw/zinc/58/89/32/569588932.db2.gz JIOJMPXPWUIBQJ-UHFFFAOYSA-N -1 3 479.602 4.364 50 0 JIAAHM Cc1ccc(NC(=O)[C@H]2CCCN(C(=O)C3CC3)C2)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000060335467 569608846 /nfs/dbraw/zinc/60/88/46/569608846.db2.gz INMGVAFMYOHZNN-KRWDZBQOSA-N -1 3 475.998 4.036 50 0 JIAAHM O=S(=O)([N-]C[C@H]1CCN(c2ccc(F)cc2)C1)c1cc(Br)ccc1Br ZINC000062621010 569613336 /nfs/dbraw/zinc/61/33/36/569613336.db2.gz TYEIDDQFORDMNC-GFCCVEGCSA-N -1 3 492.208 4.156 50 0 JIAAHM O=C(CCCN1C(=O)c2cccc3cccc(c32)C1=O)Nc1n[n-]c(-c2ccccc2OC(F)F)n1 ZINC000062630655 569613916 /nfs/dbraw/zinc/61/39/16/569613916.db2.gz UDKUCKWJZYCOLS-UHFFFAOYSA-N -1 3 491.454 4.241 50 0 JIAAHM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(F)cc3F)c(C)n2C)sc1C(=O)N1CCCC1 ZINC000065036387 569653320 /nfs/dbraw/zinc/65/33/20/569653320.db2.gz VJIDLJZZODORSO-UHFFFAOYSA-N -1 3 480.562 4.080 50 0 JIAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ncccc3C(=O)NC3CCCC3)cc2)cc1OC ZINC000065074580 569657118 /nfs/dbraw/zinc/65/71/18/569657118.db2.gz NYJFVMQDJDLDDB-UHFFFAOYSA-N -1 3 497.573 4.364 50 0 JIAAHM O=C(CCc1nnc(-c2ccc(OCc3ccccc3Cl)cc2)[n-]c1=O)NCCN1CCCCC1 ZINC000034763405 569658061 /nfs/dbraw/zinc/65/80/61/569658061.db2.gz BDYMEVDHQQIZKB-UHFFFAOYSA-N -1 3 496.011 4.011 50 0 JIAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Oc3nc4ccccc4n4c(C)nnc34)cc2)cc1 ZINC000065096434 569660852 /nfs/dbraw/zinc/66/08/52/569660852.db2.gz QGWSCSDJNIZHFZ-UHFFFAOYSA-N -1 3 461.503 4.188 50 0 JIAAHM COc1cccc2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4c(C)cccc4C)cc3)c(=O)oc21 ZINC000095470711 569723361 /nfs/dbraw/zinc/72/33/61/569723361.db2.gz OAZSQBGTEXTGQG-UHFFFAOYSA-N -1 3 478.526 4.472 50 0 JIAAHM C[C@@H]1CCCC[C@@H]1NC(=O)N1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[n-]2)CC1 ZINC000096102401 569732721 /nfs/dbraw/zinc/73/27/21/569732721.db2.gz QNKKNZINQWLZLG-WBVHZDCISA-N -1 3 471.652 4.119 50 0 JIAAHM COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)cc2c1OCCO2 ZINC000096222820 569739792 /nfs/dbraw/zinc/73/97/92/569739792.db2.gz XULWHIMLVSCAFP-GOSISDBHSA-N -1 3 472.449 4.386 50 0 biogenic JIAAHM CC(=O)Nc1ccc([C@@H]2[C@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000101223827 569787454 /nfs/dbraw/zinc/78/74/54/569787454.db2.gz BCRALWJTFKMIOT-ZLNRFVROSA-N -1 3 461.905 4.350 50 0 JIAAHM CCOC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2C)[C@H]3c2cccs2)cc1 ZINC000101268063 569788583 /nfs/dbraw/zinc/78/85/83/569788583.db2.gz GCEGBVWWMQCHPV-BHIFYINESA-N -1 3 462.527 4.284 50 0 JIAAHM O=C1[C@H]2C(=C([O-])N1c1ccc(N3CCOCC3)cc1)ON(c1ccc(Cl)cc1)[C@H]2c1cccs1 ZINC000102002492 569808810 /nfs/dbraw/zinc/80/88/10/569808810.db2.gz KWYHBBKNDPGSTP-XPWALMASSA-N -1 3 495.988 4.289 50 0 JIAAHM O=C1[C@@H]2C(=C([O-])N1c1cccc(C(F)(F)F)c1)ON(c1ccccc1)[C@@H]2c1ccc(O)cc1 ZINC000102707527 569816628 /nfs/dbraw/zinc/81/66/28/569816628.db2.gz KYZALOBKRFRTDX-PWRODBHTSA-N -1 3 454.404 4.462 50 0 JIAAHM COc1cc(OC)c([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000102765939 569822878 /nfs/dbraw/zinc/82/28/78/569822878.db2.gz CKVGSLAKNHETNL-WXFUMESZSA-N -1 3 494.931 4.417 50 0 JIAAHM COc1ccc([C@H](C[N-]S(=O)(=O)c2ccccc2F)c2c[nH]c3ccccc32)cc1OC ZINC000040454431 569829363 /nfs/dbraw/zinc/82/93/63/569829363.db2.gz CPBVCXIUROEHDY-SFHVURJKSA-N -1 3 454.523 4.435 50 0 JIAAHM COC(=O)c1cc(C)sc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2C1CCCCC1 ZINC000104186738 569842641 /nfs/dbraw/zinc/84/26/41/569842641.db2.gz WBVKHQKSXSTCGO-HSALFYBXSA-N -1 3 454.548 4.102 50 0 JIAAHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(SCc4ccccc4C)[n-]c(=O)c32)cc1Cl ZINC000046074734 569843518 /nfs/dbraw/zinc/84/35/18/569843518.db2.gz VVDOUFIRGGZSGE-INIZCTEOSA-N -1 3 468.966 4.397 50 0 JIAAHM O=C(Nc1cc(F)ccc1F)C1CC(=O)Nc2nc(SCc3cccc(Cl)c3)[n-]c(=O)c21 ZINC000046075841 569844623 /nfs/dbraw/zinc/84/46/23/569844623.db2.gz UWBZROBGWLTZPC-ZDUSSCGKSA-N -1 3 476.892 4.058 50 0 JIAAHM CCOC([O-])=NC(=O)CSC1=NC(=Cc2sccc2C)C(=O)N1c1cc(Cl)ccc1OC ZINC000104386261 569845632 /nfs/dbraw/zinc/84/56/32/569845632.db2.gz VGWOOQUXXJXSOC-GXDHUFHOSA-N -1 3 493.994 4.468 50 0 JIAAHM CCOC(=O)[N-]C(=O)CSC1=NC(=Cc2sccc2C)C(=O)N1c1cc(Cl)ccc1OC ZINC000104386261 569845633 /nfs/dbraw/zinc/84/56/33/569845633.db2.gz VGWOOQUXXJXSOC-GXDHUFHOSA-N -1 3 493.994 4.468 50 0 JIAAHM CSc1ccccc1CN1CCC(C[N-]S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000049523476 569848173 /nfs/dbraw/zinc/84/81/73/569848173.db2.gz JEWRWAUKMKVZMB-UHFFFAOYSA-N -1 3 475.499 4.423 50 0 JIAAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1Br)ON(c1ccccc1)[C@@H]2c1ccc(O)cc1 ZINC000136602149 569864694 /nfs/dbraw/zinc/86/46/94/569864694.db2.gz LCLSABAEKAAFLP-PWRODBHTSA-N -1 3 465.303 4.206 50 0 JIAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4)C([O-])=C3ON2c2ccccc2)c(OC)c1 ZINC000137823332 569865367 /nfs/dbraw/zinc/86/53/67/569865367.db2.gz QBDDFGGAIVCOHJ-YTFSRNRJSA-N -1 3 464.905 4.408 50 0 JIAAHM Cc1ccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000225517388 570001768 /nfs/dbraw/zinc/00/17/68/570001768.db2.gz UWXJUDZZTMWAHJ-QHCPKHFHSA-N -1 3 487.578 4.046 50 0 JIAAHM C[C@@H]1CCC[C@H](N2C(=O)[N-][C@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2=O)[C@@H]1C ZINC000227078938 570039851 /nfs/dbraw/zinc/03/98/51/570039851.db2.gz AFJQEJOCFVFBRV-AXKYOMABSA-N -1 3 465.394 4.275 50 0 JIAAHM COc1ccc(C([O-])=C2[C@H](c3ccc(C(C)(C)C)cc3)NC(=O)N[C@]2(O)C(F)(F)F)cc1 ZINC000239305905 570050439 /nfs/dbraw/zinc/05/04/39/570050439.db2.gz GEIKDPATVKEHLU-NPPFBWRTSA-N -1 3 450.457 4.097 50 0 JIAAHM C[C@@H]1CCC[C@H](N2C(=O)[N-][C@@](NC(=O)c3cccc(C(F)(F)F)c3)(C(F)(F)F)C2=O)[C@H]1C ZINC000245245148 570058941 /nfs/dbraw/zinc/05/89/41/570058941.db2.gz AFJQEJOCFVFBRV-YSYLPMMESA-N -1 3 465.394 4.275 50 0 JIAAHM COc1cccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(N3CCCCCC3)n2)c1O ZINC000252607608 570085792 /nfs/dbraw/zinc/08/57/92/570085792.db2.gz HDCPMVRWXPMVRZ-UHFFFAOYSA-N -1 3 478.513 4.064 50 0 JIAAHM Cc1cc(C(F)F)n2nc(C(=O)[N-]c3c(Br)cc(F)cc3Br)nc2n1 ZINC000001003061 194001616 /nfs/dbraw/zinc/00/16/16/194001616.db2.gz XYXIQANSMQJOMH-UHFFFAOYSA-N -1 3 479.054 4.287 50 0 JIAAHM COC(=O)c1ccccc1NC(=O)CSc1nnc(-c2ccccc2[O-])n1-c1ccccc1 ZINC000001063170 194012951 /nfs/dbraw/zinc/01/29/51/194012951.db2.gz WIZQUFVGWVMINB-UHFFFAOYSA-N -1 3 460.515 4.157 50 0 JIAAHM CCN(CC)S(=O)(=O)c1cc(C(=O)[N-]c2nnc(-c3ccccc3)s2)ccc1Br ZINC000001165295 194057124 /nfs/dbraw/zinc/05/71/24/194057124.db2.gz HLFRBXDAGMVLPO-UHFFFAOYSA-N -1 3 495.424 4.250 50 0 JIAAHM COc1cc(C=C2SC(=O)N(CC(=O)c3ccc(C)cc3)C2=O)cc(Br)c1[O-] ZINC000001166523 194057856 /nfs/dbraw/zinc/05/78/56/194057856.db2.gz ASIKGFSYCAMQTJ-MFOYZWKCSA-N -1 3 462.321 4.391 50 0 JIAAHM COc1ccc(C([O-])=C2[C@@H](c3ccc(C(C)(C)C)cc3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000001464497 194124365 /nfs/dbraw/zinc/12/43/65/194124365.db2.gz GEIKDPATVKEHLU-SVMVAKDDSA-N -1 3 450.457 4.097 50 0 JIAAHM CCCCN(CC)S(=O)(=O)c1ccc(C(=O)[N-]c2nnc(-c3ccccc3Cl)o2)cc1 ZINC000002723415 194165041 /nfs/dbraw/zinc/16/50/41/194165041.db2.gz JQCCEOZOSDSBCD-UHFFFAOYSA-N -1 3 462.959 4.453 50 0 aggregator JIAAHM CCSc1nnc([N-]C(=O)c2cc(S(=O)(=O)N(C)c3ccccc3)ccc2Cl)s1 ZINC000003367108 194303730 /nfs/dbraw/zinc/30/37/30/194303730.db2.gz FWGKDIWFPSWMMO-UHFFFAOYSA-N -1 3 469.013 4.381 50 0 JIAAHM O=C(CC[N-]S(=O)(=O)c1ccccc1C(F)(F)F)NC(c1ccccc1)c1ccccc1 ZINC000003459140 194330263 /nfs/dbraw/zinc/33/02/63/194330263.db2.gz JMKAJITURMCDJM-UHFFFAOYSA-N -1 3 462.493 4.280 50 0 JIAAHM CC(=O)c1sc2[n-]c(CSc3nnc(-c4cccs4)n3C[C@H]3CCCO3)nc(=O)c2c1C ZINC000003533913 194335964 /nfs/dbraw/zinc/33/59/64/194335964.db2.gz QKMGWESBPHZGCV-CYBMUJFWSA-N -1 3 487.632 4.287 50 0 JIAAHM Cc1ccc(NC(=O)c2oc3ccccc3c2[N-]C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)cc1 ZINC000009959270 195038013 /nfs/dbraw/zinc/03/80/13/195038013.db2.gz XAKYCDIXUZRIEX-UHFFFAOYSA-N -1 3 477.542 4.496 50 0 JIAAHM COc1ccc([C@H](CNC(=O)c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)N(C)C)cc1 ZINC000012604966 195050327 /nfs/dbraw/zinc/05/03/27/195050327.db2.gz PPDXRPLRINYFCE-DEOSSOPVSA-N -1 3 481.618 4.146 50 0 JIAAHM CCC(=O)N(c1nnc(SCc2nc(=O)c3c(-c4ccco4)csc3[n-]2)s1)C1CC1 ZINC000012803284 195140561 /nfs/dbraw/zinc/14/05/61/195140561.db2.gz LUJHHWSHQLKFSM-UHFFFAOYSA-N -1 3 459.578 4.294 50 0 JIAAHM Cn1nc(C(F)(F)F)c2cc(C(=O)[N-]c3ncn(Cc4ccc(F)cc4Cl)n3)sc21 ZINC000020616179 195187735 /nfs/dbraw/zinc/18/77/35/195187735.db2.gz OXNBSWHGVZYTRH-UHFFFAOYSA-N -1 3 458.828 4.338 50 0 JIAAHM O=C([O-])[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020676460 195201061 /nfs/dbraw/zinc/20/10/61/195201061.db2.gz HRBBXFHEUHOABN-MUUNZHRXSA-N -1 3 499.567 4.419 50 0 JIAAHM CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2ncc(C(=O)N3C[C@H](C)C[C@@H](C)C3)c([O-])c2c1 ZINC000020753897 195215445 /nfs/dbraw/zinc/21/54/45/195215445.db2.gz ACGWCEXJPMFYCC-RTBURBONSA-N -1 3 481.618 4.170 50 0 JIAAHM CCOC(=O)c1ccc(N2C(=O)c3[n-]nc(-c4ccc(OC)cc4)c3[C@H]2c2ccccn2)cc1 ZINC000020855096 195232092 /nfs/dbraw/zinc/23/20/92/195232092.db2.gz UPFMWSPQHYGJOM-XMMPIXPASA-N -1 3 454.486 4.407 50 0 JIAAHM CCOC(=O)c1ccc(N2C(=O)c3n[n-]c(-c4ccc(OC)cc4)c3[C@H]2c2ccccn2)cc1 ZINC000020855096 195232094 /nfs/dbraw/zinc/23/20/94/195232094.db2.gz UPFMWSPQHYGJOM-XMMPIXPASA-N -1 3 454.486 4.407 50 0 JIAAHM Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CC[NH+](C3CCCCC3)CC2)c(C)c1 ZINC000058009438 195362224 /nfs/dbraw/zinc/36/22/24/195362224.db2.gz NZVVHCXNNGUYFD-UHFFFAOYSA-N -1 3 471.623 4.257 50 0 JIAAHM CC(C)NC(=O)c1ccc(N2CCNCC2)c([N-]S(=O)(=O)c2ccc(C3CCCCC3)cc2)c1 ZINC000033033772 519717246 /nfs/dbraw/zinc/71/72/46/519717246.db2.gz LAMWXFNQWFLZDG-UHFFFAOYSA-N -1 3 484.666 4.083 50 0 JIAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)Nc2cc(C)ccc2O3)c(C)c1 ZINC000008961325 519731695 /nfs/dbraw/zinc/73/16/95/519731695.db2.gz NRAQJYFUEULHLU-UHFFFAOYSA-N -1 3 451.504 4.421 50 0 JIAAHM CC(C)[C@H]([N-]S(=O)(=O)c1ccccc1)c1nc(-c2ccc3c(c2)nnn3C2CCCC2)no1 ZINC000064980036 519821213 /nfs/dbraw/zinc/82/12/13/519821213.db2.gz GUQIFOHXKKGQDS-NRFANRHFSA-N -1 3 466.567 4.272 50 0 JIAAHM CCC[NH+]1CCN(c2cc(C(=O)[O-])c3cc([N-]S(=O)(=O)c4cc(C)c(C)cc4C)ccc3n2)CC1 ZINC000033256388 519859946 /nfs/dbraw/zinc/85/99/46/519859946.db2.gz KAIIZVPXIWQTMV-UHFFFAOYSA-N -1 3 496.633 4.191 50 0 JIAAHM CCOC(=O)C1=C(C)N=C2SCCCN2[C@@H]1c1cccc([N-]S(=O)(=O)c2ccc(C)cc2)c1 ZINC000016614055 520481214 /nfs/dbraw/zinc/48/12/14/520481214.db2.gz DKIIHMITFDWOCH-JOCHJYFZSA-N -1 3 485.631 4.483 50 0 JIAAHM CCCc1c(C)nc2ncnn2c1Sc1ccc([N-]S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000033276038 521339659 /nfs/dbraw/zinc/33/96/59/521339659.db2.gz PEWQBLFPLQJIOY-UHFFFAOYSA-N -1 3 469.592 4.346 50 0 JIAAHM CCOC(=O)c1c(C)c(C(N)=O)sc1[N-]C(=O)c1ccc(COc2cccc(Cl)c2)o1 ZINC000002486569 521389166 /nfs/dbraw/zinc/38/91/66/521389166.db2.gz SOBBULOZQVUYLC-UHFFFAOYSA-N -1 3 462.911 4.410 50 0 JIAAHM COC(=O)c1sc2nc(CN(Cc3c(C)nn(C)c3C)C3CC3)ccc2c1[N-]C(=O)c1ccco1 ZINC000014991379 522435637 /nfs/dbraw/zinc/43/56/37/522435637.db2.gz GDCCNLQENCLDFP-UHFFFAOYSA-N -1 3 493.589 4.443 50 0 JIAAHM COc1ccc(Cl)cc1NC(=O)CSc1nc2c(c(=O)[n-]1)CN(Cc1ccccc1)CC2 ZINC000012415430 524227799 /nfs/dbraw/zinc/22/77/99/524227799.db2.gz IOWKHDDCGCMVOQ-UHFFFAOYSA-N -1 3 470.982 4.133 50 0 JIAAHM COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@@H]1c1nnc(C(=O)[N-]c2ccccc2F)s1 ZINC000064941826 524249962 /nfs/dbraw/zinc/24/99/62/524249962.db2.gz YJAFZCUZIHPCAO-OAHLLOKOSA-N -1 3 496.973 4.117 50 0 JIAAHM Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)[N-]c3ccccc3F)s2)c(C)c1 ZINC000064941666 524317686 /nfs/dbraw/zinc/31/76/86/524317686.db2.gz WOOITSRUFYVKCH-GOSISDBHSA-N -1 3 474.583 4.381 50 0 JIAAHM COc1ccc(NC(=O)N2CCC(c3nnc(C(=O)[N-]c4ccccc4F)s3)CC2)cc1OC ZINC000033273158 524542648 /nfs/dbraw/zinc/54/26/48/524542648.db2.gz LYTFXWKHKUBFST-UHFFFAOYSA-N -1 3 485.541 4.358 50 0 JIAAHM Cc1ccc(CS(=O)(=O)c2ncc(Cl)c(C(=O)[N-]c3nc4ccc(F)cc4s3)n2)cc1 ZINC000008613833 524640390 /nfs/dbraw/zinc/64/03/90/524640390.db2.gz WYXHOQHVWJYPNH-UHFFFAOYSA-N -1 3 476.942 4.413 50 0 JIAAHM COc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)NC2CCN(Cc3ccccc3)CC2)ccc1C ZINC000012497533 524641318 /nfs/dbraw/zinc/64/13/18/524641318.db2.gz DSRMPLGKCUNPTF-UHFFFAOYSA-N -1 3 493.629 4.199 50 0 JIAAHM Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3ccccc3)N(C)C)c2)c1 ZINC000021869850 524693124 /nfs/dbraw/zinc/69/31/24/524693124.db2.gz MSGGBYUVGLHZSI-DEOSSOPVSA-N -1 3 451.592 4.137 50 0 JIAAHM Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc2c(c1)C(C)(C)CN2CC(=O)N1CCCC1 ZINC000033129716 524758288 /nfs/dbraw/zinc/75/82/88/524758288.db2.gz KELNPCCVALJVSA-UHFFFAOYSA-N -1 3 462.015 4.169 50 0 JIAAHM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccccc3)N3CCCC3)c2)cc1 ZINC000012525894 525305421 /nfs/dbraw/zinc/30/54/21/525305421.db2.gz NDZYWUCRPJSAFE-VWLOTQADSA-N -1 3 463.603 4.363 50 0 JIAAHM Cc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)[N-]c3ccccc3F)s2)cc1C ZINC000064941816 525533534 /nfs/dbraw/zinc/53/35/34/525533534.db2.gz PRZJQTYYKOQOFP-GOSISDBHSA-N -1 3 460.556 4.072 50 0 JIAAHM Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccccc3F)s2)c(C)c1 ZINC000064941812 525537337 /nfs/dbraw/zinc/53/73/37/525537337.db2.gz IDFJHHBBYVRZNP-KRWDZBQOSA-N -1 3 460.556 4.072 50 0 JIAAHM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC3CCN(Cc4ccccc4)CC3)c2)cc1F ZINC000012520855 525611519 /nfs/dbraw/zinc/61/15/19/525611519.db2.gz DBCUBSHSBILWMT-UHFFFAOYSA-N -1 3 481.593 4.329 50 0 JIAAHM COc1ccc2nc([N-]C(=O)c3nc(S(=O)(=O)Cc4ccccc4F)ncc3Cl)sc2c1 ZINC000008613845 525675964 /nfs/dbraw/zinc/67/59/64/525675964.db2.gz CZBKBQWZOHWEEU-UHFFFAOYSA-N -1 3 492.941 4.114 50 0 aggregator JIAAHM C[C@H](c1nc(=O)c2c(-c3ccccc3)csc2[n-]1)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022793398 526182043 /nfs/dbraw/zinc/18/20/43/526182043.db2.gz KLTNWWQEUDIWHA-QGZVFWFLSA-N -1 3 474.586 4.259 50 0 JIAAHM Cc1csc(-c2cc(S(=O)(=O)[N-]c3ccc(C)cc3Cl)cn2CC(=O)N2CCCC2)n1 ZINC000033307553 526300412 /nfs/dbraw/zinc/30/04/12/526300412.db2.gz QTFDACHCNJDPDL-UHFFFAOYSA-N -1 3 479.027 4.305 50 0 JIAAHM Cc1csc(-c2cc(S(=O)(=O)[N-]c3ccc(F)cc3Cl)cn2CC(=O)N2CCCC2)n1 ZINC000033307574 526300858 /nfs/dbraw/zinc/30/08/58/526300858.db2.gz ICACEZWSILSHEM-UHFFFAOYSA-N -1 3 482.990 4.136 50 0 JIAAHM O=C(c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)N1CCN(c2cccc(Cl)c2)CC1 ZINC000012515085 526777528 /nfs/dbraw/zinc/77/75/28/526777528.db2.gz XISPQMXVKWDYDX-UHFFFAOYSA-N -1 3 473.957 4.242 50 0 JIAAHM O=C([N-]N1C(=O)c2ccccc2C1=O)c1ccc2c(c1)C(=O)N(c1ccccc1-c1ccccc1)C2=O ZINC000009720825 526841657 /nfs/dbraw/zinc/84/16/57/526841657.db2.gz FMHNRCLJYSXLDW-UHFFFAOYSA-N -1 3 487.471 4.095 50 0 JIAAHM O=C([N-]c1ccc(F)c(F)c1)c1nnc([C@@H]2CCCN2C(=O)NCCc2ccccc2)s1 ZINC000064930823 527197029 /nfs/dbraw/zinc/19/70/29/527197029.db2.gz NHIVQXLCTUJJHS-SFHVURJKSA-N -1 3 457.506 4.158 50 0 JIAAHM O=C([N-]c1ccccc1F)c1nnc([C@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1 ZINC000064941705 527423329 /nfs/dbraw/zinc/42/33/29/527423329.db2.gz ZXXFIFOKGCGCMB-MRXNPFEDSA-N -1 3 466.947 4.109 50 0 JIAAHM O=C([N-]c1ccccc1F)c1nnc([C@H]2CCCN2S(=O)(=O)c2ccc(Cl)s2)s1 ZINC000064941794 527424401 /nfs/dbraw/zinc/42/44/01/527424401.db2.gz LOAIILFRCGDTCH-GFCCVEGCSA-N -1 3 472.976 4.170 50 0 JIAAHM CCSc1nnc2c(n1)O[C@@]1([N-]c3ccccc3-2)C(=O)Nc2ccc(Br)cc21 ZINC000000993569 553896625 /nfs/dbraw/zinc/89/66/25/553896625.db2.gz POUAHLOWUPJUPS-LJQANCHMSA-N -1 3 456.325 4.023 50 0 biogenic JIAAHM CC1(C)C[C@@H](n2[n-]c(=O)c3c2NC(=O)CS[C@@H]3c2ccc(Br)cc2)CCO1 ZINC000002369132 554169362 /nfs/dbraw/zinc/16/93/62/554169362.db2.gz LAEZQJWZUHSRKV-XJKSGUPXSA-N -1 3 452.374 4.256 50 0 JIAAHM C[C@@H]1CCCN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4ccccc4Cl)o3)cc2)C1 ZINC000002723422 554308892 /nfs/dbraw/zinc/30/88/92/554308892.db2.gz NHYJSKJPUUTARH-CQSZACIVSA-N -1 3 460.943 4.063 50 0 JIAAHM C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4ccc(Cl)s4)o3)cc2)C1 ZINC000002723580 554309555 /nfs/dbraw/zinc/30/95/55/554309555.db2.gz CZRSVKKOYXNKGU-CHWSQXEVSA-N -1 3 480.999 4.370 50 0 JIAAHM Cc1c(Cl)c(C(F)(F)F)nn1[C@H](C)C(=O)[N-]n1c(C)nc2sc3c(c2c1=O)CCCC3 ZINC000002778326 554340777 /nfs/dbraw/zinc/34/07/77/554340777.db2.gz ZTEINVRBALXHHD-SECBINFHSA-N -1 3 473.908 4.154 50 0 JIAAHM Cc1c(Cl)c(C(F)(F)F)nn1Cc1n[n-]c(=S)n1-c1cnn(Cc2ccc(C)cc2)c1 ZINC000002808533 554358695 /nfs/dbraw/zinc/35/86/95/554358695.db2.gz PEGFRVDKWBHVHJ-UHFFFAOYSA-N -1 3 467.908 4.335 50 0 JIAAHM CCN(CC)S(=O)(=O)c1cc(C(=O)[N-]c2nnc(-c3ccccc3)s2)ccc1Cl ZINC000008901881 554795420 /nfs/dbraw/zinc/79/54/20/554795420.db2.gz UHJHLBPCZDCPME-UHFFFAOYSA-N -1 3 450.973 4.141 50 0 JIAAHM Cc1ccc(NC(=O)[C@H]2CCCN2C(=O)c2cccs2)cc1S(=O)(=O)[N-]c1ccccc1F ZINC000008994010 554854082 /nfs/dbraw/zinc/85/40/82/554854082.db2.gz OUOOPBPNCSQLIQ-LJQANCHMSA-N -1 3 487.578 4.240 50 0 JIAAHM CSCC[C@H]([N-]S(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)c1nnc2ccccn21 ZINC000009043626 554869774 /nfs/dbraw/zinc/86/97/74/554869774.db2.gz KYGUPRWHXMPHOY-ZDUSSCGKSA-N -1 3 464.922 4.174 50 0 JIAAHM O=C1[C@H]2C(=C([O-])N1c1cccc(C(F)(F)F)c1)ON(c1ccccc1)[C@@H]2c1ccc(O)cc1 ZINC000009075642 554886656 /nfs/dbraw/zinc/88/66/56/554886656.db2.gz KYZALOBKRFRTDX-NJDAHSKKSA-N -1 3 454.404 4.462 50 0 JIAAHM COc1cc(NC(C)=O)c(Cl)cc1C(=O)[N-]c1nnc(CCCOc2ccccc2)s1 ZINC000009095509 554893291 /nfs/dbraw/zinc/89/32/91/554893291.db2.gz ZPNQINIGRCCXIF-UHFFFAOYSA-N -1 3 460.943 4.422 50 0 JIAAHM CSCC[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(-n2cnc3ccccc32)cc1 ZINC000009117776 554907365 /nfs/dbraw/zinc/90/73/65/554907365.db2.gz IJKBRLRVPKFWJN-NRFANRHFSA-N -1 3 498.605 4.203 50 0 JIAAHM CC[C@H](C(=O)N1CCC(c2nc3c(nnn3Cc3ccc(F)cc3)c(=O)[n-]2)CC1)c1ccccc1 ZINC000009202369 554973021 /nfs/dbraw/zinc/97/30/21/554973021.db2.gz ZTIACAJKLIUPNV-NRFANRHFSA-N -1 3 474.540 4.014 50 0 JIAAHM O=C([O-])c1ccc(N2C(=O)C3ON(c4ccccc4)[C@@H](c4c(F)cccc4Cl)[C@H]3C2=O)cc1 ZINC000009292343 555067582 /nfs/dbraw/zinc/06/75/82/555067582.db2.gz MXXPUJAGPGEIGE-QHAWAJNXSA-N -1 3 466.852 4.228 50 0 JIAAHM CCOc1ccccc1[C@H]1CC(c2ccccc2[N-]S(C)(=O)=O)=NN1C(=O)c1ccco1 ZINC000009378578 555139987 /nfs/dbraw/zinc/13/99/87/555139987.db2.gz WKVZVNNZLJCDBA-HXUWFJFHSA-N -1 3 453.520 4.041 50 0 JIAAHM COc1ccc(/C=C/c2nc(-c3ccccc3[O-])n(S(=O)(=O)c3ccc(C)cc3)n2)cc1OC ZINC000009435775 555207395 /nfs/dbraw/zinc/20/73/95/555207395.db2.gz LPIWQDIPOBVMRH-RVDMUPIBSA-N -1 3 477.542 4.384 50 0 JIAAHM CCc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)c2ccc(Br)cc2)cc1 ZINC000009490209 555265461 /nfs/dbraw/zinc/26/54/61/555265461.db2.gz VKAUKOYGCRCZDM-UHFFFAOYSA-N -1 3 469.364 4.409 50 0 JIAAHM CCc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)c2ccc(Br)cc2)cc1 ZINC000009490209 555265464 /nfs/dbraw/zinc/26/54/64/555265464.db2.gz VKAUKOYGCRCZDM-UHFFFAOYSA-N -1 3 469.364 4.409 50 0 JIAAHM CCCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCCC[C@@H]3c3cccnc3)cc2c1[O-] ZINC000009495505 555279960 /nfs/dbraw/zinc/27/99/60/555279960.db2.gz PYRLFXNDQXXZCG-XMMPIXPASA-N -1 3 496.633 4.149 50 0 biogenic JIAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccn3)cc2)cc1Br ZINC000009544730 555336507 /nfs/dbraw/zinc/33/65/07/555336507.db2.gz VZLIPGZSPZLQJM-UHFFFAOYSA-N -1 3 476.352 4.296 50 0 JIAAHM O=C(NCCOc1ccc2ccccc2c1)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl ZINC000009549417 555347366 /nfs/dbraw/zinc/34/73/66/555347366.db2.gz UJZGDEKRCLGECQ-UHFFFAOYSA-N -1 3 479.385 4.396 50 0 JIAAHM C[C@@H](NC(=O)C1CCC(C[N-]S(=O)(=O)c2ccc(Br)s2)CC1)c1ccccc1 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JIAAHM CCc1ccccc1NC(=O)C1CC(=O)Nc2nc(SCc3ccc(Cl)cc3)[n-]c(=O)c21 ZINC000046075199 569843954 /nfs/dbraw/zinc/84/39/54/569843954.db2.gz TWPGAUAICOCTAL-INIZCTEOSA-N -1 3 468.966 4.343 50 0 JIAAHM COc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)Nc2ccccc2Cl)cc1Cl ZINC000051316607 569851018 /nfs/dbraw/zinc/85/10/18/569851018.db2.gz WGYDDAKMDAQNIM-UHFFFAOYSA-N -1 3 476.345 4.155 50 0 JIAAHM COc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)Nc2ccccc2Cl)cc1Cl ZINC000051316607 569851019 /nfs/dbraw/zinc/85/10/19/569851019.db2.gz WGYDDAKMDAQNIM-UHFFFAOYSA-N -1 3 476.345 4.155 50 0 JIAAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(F)c(F)c2)cc1 ZINC000230051916 570044161 /nfs/dbraw/zinc/04/41/61/570044161.db2.gz MEOVXIPFMQXRAW-YTFSRNRJSA-N -1 3 450.441 4.415 50 0 JIAAHM CCOC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(C)cc2)cc1 ZINC000238924296 570047947 /nfs/dbraw/zinc/04/79/47/570047947.db2.gz RTCSXXQUPAKSCE-WXFUMESZSA-N -1 3 456.498 4.223 50 0 JIAAHM COC(=O)c1c2c(sc1N1C(=O)[C@H]3C(=C1[O-])ON(c1ccccc1)[C@@H]3c1ccccc1)CCCC2 ZINC000239377952 570051334 /nfs/dbraw/zinc/05/13/34/570051334.db2.gz OFXKPXNHFCOXLP-DNVJHFABSA-N -1 3 488.565 4.465 50 0 JIAAHM Cc1ccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(=O)[n-]c(=O)n(-c4ccccc4)c3N2)cc1 ZINC000001268530 194081134 /nfs/dbraw/zinc/08/11/34/194081134.db2.gz LPLUZGKLUOFHMJ-UHFFFAOYSA-N -1 3 468.357 4.026 50 0 JIAAHM COC(=O)[C@]([O-])(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F ZINC000002281163 194159121 /nfs/dbraw/zinc/15/91/21/194159121.db2.gz CUJAEOZHRRBGHS-QGZVFWFLSA-N -1 3 481.279 4.043 50 0 JIAAHM CCSc1nnc([N-]C(=O)c2ccc(OC)c(S(=O)(=O)N3CCCc4ccccc43)c2)s1 ZINC000003358501 194299138 /nfs/dbraw/zinc/29/91/38/194299138.db2.gz ZLPBBWVOJUFULU-UHFFFAOYSA-N -1 3 490.632 4.053 50 0 JIAAHM CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)Nc2cccc3ccccc32)ccc1Cl ZINC000003374917 194307196 /nfs/dbraw/zinc/30/71/96/194307196.db2.gz IPXHNIZQUSRFHA-UHFFFAOYSA-N -1 3 474.966 4.366 50 0 JIAAHM O=C1[N-]C(=O)c2c1cccc2NC=C1C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)c2ccccc21 ZINC000003416527 194317285 /nfs/dbraw/zinc/31/72/85/194317285.db2.gz IYOSBUNTGKOKDX-PDGQHHTCSA-N -1 3 477.398 4.229 50 0 JIAAHM COc1ccccc1C[N-]S(=O)(=O)c1cc(C(=O)NCc2ccco2)c(Cl)cc1Cl ZINC000003477622 194331642 /nfs/dbraw/zinc/33/16/42/194331642.db2.gz BGZWPBCCMJZSDM-UHFFFAOYSA-N -1 3 469.346 4.004 50 0 JIAAHM CCO/C=C1/c2ccccc2C(=O)N(c2cccc(S(=O)(=O)[N-]c3ccccc3F)c2)C1=O ZINC000003886176 194366621 /nfs/dbraw/zinc/36/66/21/194366621.db2.gz WDUAXRGBOAYVNU-HKWRFOASSA-N -1 3 466.490 4.191 50 0 JIAAHM COc1cc(OC)cc(C(=O)[N-]n2cc(C(=O)Nc3ccc(F)c(Cl)c3)c3ccccc3c2=O)c1 ZINC000004757301 194394847 /nfs/dbraw/zinc/39/48/47/194394847.db2.gz JOVIUVXIQZLTMG-UHFFFAOYSA-N -1 3 495.894 4.447 50 0 JIAAHM CCOc1ccc(OCCC(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)cc1 ZINC000012631185 195063412 /nfs/dbraw/zinc/06/34/12/195063412.db2.gz MKSHWAHOAZFVTN-UHFFFAOYSA-N -1 3 458.511 4.433 50 0 JIAAHM CCOC(=O)c1sc(SCC(=O)N(Cc2ccccc2)c2nc3c(cccc3C)s2)nc1[O-] ZINC000012782895 195125394 /nfs/dbraw/zinc/12/53/94/195125394.db2.gz IHLXCYIDTUGMHN-IBGZPJMESA-N -1 3 499.639 4.432 50 0 JIAAHM O=C(NC[C@H](c1cccs1)N1CCCC1)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000012790562 195131335 /nfs/dbraw/zinc/13/13/35/195131335.db2.gz HRGIIRMULARFSP-OAQYLSRUSA-N -1 3 455.605 4.116 50 0 JIAAHM COc1cc([C@H]2SC([N-]C(C)=O)=NN2C(C)=O)ccc1OCCSc1ccc(C)cc1 ZINC000020895433 195239316 /nfs/dbraw/zinc/23/93/16/195239316.db2.gz RJGXMEDSGGMBCK-OAQYLSRUSA-N -1 3 459.593 4.176 50 0 JIAAHM COc1cc([C@H]2SC([N-]C(C)=O)=NN2C(C)=O)cc(Br)c1OCc1ccccc1C ZINC000020895632 195239539 /nfs/dbraw/zinc/23/95/39/195239539.db2.gz TVDJFDHCMYJFFF-HXUWFJFHSA-N -1 3 492.395 4.346 50 0 JIAAHM COc1cc([C@H]2SC([N-]C(C)=O)=NN2C(C)=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000020895636 195239661 /nfs/dbraw/zinc/23/96/61/195239661.db2.gz OAXFGKCQPRTFMX-HXUWFJFHSA-N -1 3 492.395 4.346 50 0 JIAAHM Cc1cc(C)n(Cc2cccc(CNC(=O)C[C@]([O-])(c3nc4ccccc4o3)C(F)(F)F)c2)n1 ZINC000058378351 195378658 /nfs/dbraw/zinc/37/86/58/195378658.db2.gz UGSDWZVZOFAKFP-QHCPKHFHSA-N -1 3 472.467 4.146 50 0 JIAAHM CC(=O)N(c1nnc(S[C@H](C)c2nc(=O)c3c(-c4ccco4)csc3[n-]2)s1)C1CC1 ZINC000022520993 519480963 /nfs/dbraw/zinc/48/09/63/519480963.db2.gz ZWYVSJVXMHAGDL-SECBINFHSA-N -1 3 459.578 4.465 50 0 JIAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2ccc(OCc3ccc(C)cc3)c(Br)c2)S1 ZINC000020895958 519643367 /nfs/dbraw/zinc/64/33/67/519643367.db2.gz UZKFFGWGZXEEDN-LJQANCHMSA-N -1 3 462.369 4.338 50 0 JIAAHM CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)[N-]Cc2ccc(Cl)cc2)s1 ZINC000033303166 519702252 /nfs/dbraw/zinc/70/22/52/519702252.db2.gz QGFFSNDXBNWJPY-VQHVLOKHSA-N -1 3 451.957 4.305 50 0 JIAAHM CC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)[N-]Cc2ccccc2Cl)s1 ZINC000033303165 519702320 /nfs/dbraw/zinc/70/23/20/519702320.db2.gz JEVQQTJBIRXXTQ-VQHVLOKHSA-N -1 3 451.957 4.305 50 0 JIAAHM CCOc1ccc([N-]S(=O)(=O)c2cc(-c3nn(CC)c(=O)c4c3CCCC4)ccc2C)cc1 ZINC000046027570 521131396 /nfs/dbraw/zinc/13/13/96/521131396.db2.gz RVMUDDMCDGFSCM-UHFFFAOYSA-N -1 3 467.591 4.317 50 0 JIAAHM CCc1ccc(-c2nn(CC)c(=O)c3c2CCCC3)cc1S(=O)(=O)[N-]c1ccc(OC)cc1 ZINC000044803396 523863564 /nfs/dbraw/zinc/86/35/64/523863564.db2.gz FDPRMKXQQJRZOJ-UHFFFAOYSA-N -1 3 467.591 4.181 50 0 JIAAHM COCCNC(=O)c1ccc(Sc2ccc([N-]S(=O)(=O)c3ccc(C)cc3C)cc2)nc1 ZINC000033138434 523926655 /nfs/dbraw/zinc/92/66/55/523926655.db2.gz NVXYVHBKVDTKDU-UHFFFAOYSA-N -1 3 471.604 4.027 50 0 JIAAHM Cc1cccc(-c2nnc([N-]C(=O)c3ccc(S(=O)(=O)N4CCCc5ccccc54)cc3)o2)c1 ZINC000012515636 524125516 /nfs/dbraw/zinc/12/55/16/524125516.db2.gz DXROEMBDLQIMIT-UHFFFAOYSA-N -1 3 474.542 4.439 50 0 JIAAHM COc1ccc(Cl)cc1S(=O)(=O)N1CCC[C@H]1c1nnc(C(=O)[N-]c2ccccc2F)s1 ZINC000064941829 524250686 /nfs/dbraw/zinc/25/06/86/524250686.db2.gz YJAFZCUZIHPCAO-HNNXBMFYSA-N -1 3 496.973 4.117 50 0 JIAAHM Cc1cc(C)c(S(=O)(=O)N2CCC(c3nnc(C(=O)[N-]c4ccccc4F)s3)CC2)cc1C ZINC000033114183 524316135 /nfs/dbraw/zinc/31/61/35/524316135.db2.gz MJTTZUJGGQIFNN-UHFFFAOYSA-N -1 3 488.610 4.423 50 0 JIAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2cc(C(=O)[O-])ccc2N2CCC[C@H](C[NH+]3CCCC3)C2)c(C)c1 ZINC000033254093 524325199 /nfs/dbraw/zinc/32/51/99/524325199.db2.gz LEIBZXMBRZQIGZ-OAQYLSRUSA-N -1 3 485.650 4.423 50 0 JIAAHM COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cc(C)cc(C)c3)[n-]c(=O)c2C1 ZINC000020467760 524455255 /nfs/dbraw/zinc/45/52/55/524455255.db2.gz SSZJXPHBTUIGQK-UHFFFAOYSA-N -1 3 464.591 4.097 50 0 JIAAHM COc1ccc([N-]S(=O)(=O)c2cc(C(=O)N(C)CCOc3cccc(C)c3)ccc2C)cc1 ZINC000016148041 524685887 /nfs/dbraw/zinc/68/58/87/524685887.db2.gz DTNKSVOZZOMVSP-UHFFFAOYSA-N -1 3 468.575 4.264 50 0 JIAAHM Cc1ccccc1[N-]S(=O)(=O)c1ccc(C(=O)NC[C@@H](c2ccccc2)N2CCCC2)cc1 ZINC000016259298 525271128 /nfs/dbraw/zinc/27/11/28/525271128.db2.gz ZUSUPGFNKOGEPN-VWLOTQADSA-N -1 3 463.603 4.363 50 0 JIAAHM Cc1ccc(S(=O)(=O)N2CCC(c3nnc(C(=O)[N-]c4ccccc4F)s3)CC2)c(C)c1 ZINC000033273298 525524224 /nfs/dbraw/zinc/52/42/24/525524224.db2.gz XRSVLVQTEJEANT-UHFFFAOYSA-N -1 3 474.583 4.115 50 0 JIAAHM Cc1ccc(-c2csc3[n-]c(CSc4nnnn4Cc4ccccc4)nc(=O)c23)s1 ZINC000016448369 525788189 /nfs/dbraw/zinc/78/81/89/525788189.db2.gz WGNJWHYCCGNKEO-UHFFFAOYSA-N -1 3 452.590 4.349 50 0 JIAAHM COc1cccc(CN2CCc3nc(SCC(=O)Nc4cc(Cl)ccc4C)[n-]c(=O)c3C2)c1 ZINC000033331817 525954067 /nfs/dbraw/zinc/95/40/67/525954067.db2.gz WSRZHEMTELGISJ-UHFFFAOYSA-N -1 3 485.009 4.442 50 0 JIAAHM Cc1csc(-c2cc(S(=O)(=O)[N-]c3ccc(C)cc3F)cn2CC(=O)N2CCCCC2)n1 ZINC000033307776 526300206 /nfs/dbraw/zinc/30/02/06/526300206.db2.gz TWIDMPDJDUBTGL-UHFFFAOYSA-N -1 3 476.599 4.181 50 0 JIAAHM O=C(NCc1ccccc1Cn1cccn1)c1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1 ZINC000022699787 526749994 /nfs/dbraw/zinc/74/99/94/526749994.db2.gz MRDSFSNTXTXYHK-UHFFFAOYSA-N -1 3 480.977 4.316 50 0 JIAAHM O=C(C[N-]S(=O)(=O)c1cc(Cl)ccc1Cl)OCc1ccc(C(=O)Oc2ccccc2)cc1 ZINC000016293754 526885541 /nfs/dbraw/zinc/88/55/41/526885541.db2.gz UEQCILIRKDRBAH-UHFFFAOYSA-N -1 3 494.352 4.234 50 0 JIAAHM O=C([N-]c1nc2ccc(F)cc2s1)c1nc(S(=O)(=O)Cc2ccccc2F)ncc1Cl ZINC000008613836 527514546 /nfs/dbraw/zinc/51/45/46/527514546.db2.gz VVCQYAOMTCMKAB-UHFFFAOYSA-N -1 3 480.905 4.244 50 0 aggregator JIAAHM O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000033700952 527530978 /nfs/dbraw/zinc/53/09/78/527530978.db2.gz SNHMAMWLBQQPED-UHFFFAOYSA-N -1 3 467.566 4.021 50 0 JIAAHM CC1CCN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4ccccc4Cl)o3)cc2)CC1 ZINC000002723423 554308923 /nfs/dbraw/zinc/30/89/23/554308923.db2.gz LRDYJOKKCJHRIN-UHFFFAOYSA-N -1 3 460.943 4.063 50 0 JIAAHM O=C([N-]c1nnc(-c2ccc(Cl)s2)o1)c1ccc(S(=O)(=O)N2CCCCCC2)cc1 ZINC000002723589 554309898 /nfs/dbraw/zinc/30/98/98/554309898.db2.gz UYYFJLDPHXDYID-UHFFFAOYSA-N -1 3 466.972 4.269 50 0 JIAAHM C[C@H](Oc1ccc(Br)cc1Br)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000008746768 554650001 /nfs/dbraw/zinc/65/00/01/554650001.db2.gz JSJWNJWAMWVTIW-JTQLQIEISA-N -1 3 477.174 4.233 50 0 JIAAHM COc1cc(CNCc2c(C)n(Cc3ccccc3C)c(C)c2C(=O)[O-])cc(OC)c1OC 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/nfs/dbraw/zinc/33/23/59/555332359.db2.gz FPRMSPUDFSWXAG-UHFFFAOYSA-N -1 3 498.048 4.398 50 0 JIAAHM Cc1cc(N2CCN(Cc3nc(=O)c4c(-c5cccs5)csc4[n-]3)CC2)nc(C(C)C)n1 ZINC000009639040 555348087 /nfs/dbraw/zinc/34/80/87/555348087.db2.gz HRPZAPZNWYZLGW-UHFFFAOYSA-N -1 3 466.636 4.257 50 0 JIAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)N(S(=O)(=O)c2ccccc2)CCC3)cc1 ZINC000009569481 555367639 /nfs/dbraw/zinc/36/76/39/555367639.db2.gz GBPBFOJHUCSWCQ-UHFFFAOYSA-N -1 3 472.588 4.028 50 0 JIAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)cc2)cc1 ZINC000009672383 555394397 /nfs/dbraw/zinc/39/43/97/555394397.db2.gz XXENSZMQVNSGRB-QHCPKHFHSA-N -1 3 483.590 4.046 50 0 JIAAHM CCN(C(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21)c1ccc(C)c(C)c1 ZINC000009692628 555420795 /nfs/dbraw/zinc/42/07/95/555420795.db2.gz GEPIUJMCTKMDJX-JOCHJYFZSA-N -1 3 494.642 4.251 50 0 JIAAHM CN1CCN(c2ccc(-c3ccc([N-]S(=O)(=O)c4ccc(-c5ccccc5)cc4)cc3)nn2)CC1 ZINC000009714670 555444286 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50 0 JIAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2cc(Cl)ccc2OCCOc2ccc(C)cc2C)S1 ZINC000015832976 556018327 /nfs/dbraw/zinc/01/83/27/556018327.db2.gz SKBHADIXPLEPQU-NRFANRHFSA-N -1 3 461.971 4.416 50 0 JIAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2cc(Br)ccc2OCCOc2ccccc2C)S1 ZINC000015832960 556018463 /nfs/dbraw/zinc/01/84/63/556018463.db2.gz HYBSTCNMEHCIKW-FQEVSTJZSA-N -1 3 492.395 4.216 50 0 JIAAHM CC(C)[C@H]([N-]S(=O)(=O)c1cccs1)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 ZINC000012547512 556024512 /nfs/dbraw/zinc/02/45/12/556024512.db2.gz YFVUSIRSJULZKG-SFHVURJKSA-N -1 3 460.606 4.066 50 0 JIAAHM Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)cc2)ccc1F ZINC000015934617 556071877 /nfs/dbraw/zinc/07/18/77/556071877.db2.gz SMASQYBFCAGLCY-JOCHJYFZSA-N -1 3 471.554 4.095 50 0 JIAAHM CCCn1c(=O)[n-]c(=O)c2c(C(=O)Nc3nc4c(ccc5ccccc45)s3)cc(C3CC3)nc21 ZINC000024775189 556154490 /nfs/dbraw/zinc/15/44/90/556154490.db2.gz OOBUBAWUNPQAJZ-UHFFFAOYSA-N -1 3 471.542 4.387 50 0 JIAAHM C[C@@H](Sc1nc2c(cnn2-c2ccccc2)c(=O)[n-]1)C(=O)Nc1ccc(Br)cc1 ZINC000012979752 556172712 /nfs/dbraw/zinc/17/27/12/556172712.db2.gz BPGOXCGHJIEWKM-GFCCVEGCSA-N -1 3 470.352 4.403 50 0 JIAAHM COc1ccc(-c2nc3scc(CC[N-]S(=O)(=O)c4cc(Cl)ccc4Cl)n3n2)cc1 ZINC000016954889 556186305 /nfs/dbraw/zinc/18/63/05/556186305.db2.gz HZQACYKBEDVNRW-UHFFFAOYSA-N -1 3 483.402 4.294 50 0 JIAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Nc3ccc(-n4ccc(C)n4)nn3)cc2)c(C)c1C ZINC000013010069 556201876 /nfs/dbraw/zinc/20/18/76/556201876.db2.gz DWOPBJCGVCLVKY-UHFFFAOYSA-N -1 3 464.551 4.141 50 0 JIAAHM COc1ccc(CC(=O)Nc2cccc(S(=O)(=O)[N-]c3ccccc3Cl)c2)cc1OC ZINC000013017906 556209983 /nfs/dbraw/zinc/20/99/83/556209983.db2.gz YTWBRBKTZVEFOE-UHFFFAOYSA-N -1 3 460.939 4.339 50 0 JIAAHM Cc1ccc(Br)c([N-]S(=O)(=O)c2cccc(C(=O)N[C@H](C)c3ccncc3)c2)c1 ZINC000017792324 556266905 /nfs/dbraw/zinc/26/69/05/556266905.db2.gz CXIWVKIFVBQEGS-OAHLLOKOSA-N -1 3 474.380 4.444 50 0 JIAAHM Cc1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1C(=O)N1CCN(c2ccccc2C)CC1 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JIAAHM Cc1cc(C)c([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)ccc2C)c(C)c1 ZINC000065318847 569673262 /nfs/dbraw/zinc/67/32/62/569673262.db2.gz ZXCSTWNUNHRYON-UHFFFAOYSA-N -1 3 454.552 4.007 50 0 JIAAHM CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@@](O)(C(F)(F)F)C3=C([O-])c3ccccc3)o2)cc1 ZINC000035099439 569674687 /nfs/dbraw/zinc/67/46/87/569674687.db2.gz YFXBGKAKTNERBM-QTEQDKRBSA-N -1 3 472.419 4.253 50 0 JIAAHM COc1cc(Cl)c([N-]S(=O)(=O)c2cc(-c3noc(C4CC4)n3)sc2C)c(OC)c1 ZINC000035539473 569702274 /nfs/dbraw/zinc/70/22/74/569702274.db2.gz YPEXWGKCEKNYER-UHFFFAOYSA-N -1 3 455.945 4.455 50 0 JIAAHM CCOC(=O)C[C@H](c1ccc(-c2cc(Cl)ccc2Cl)o1)c1oc(CO)cc(=O)c1[O-] ZINC000071279376 569696047 /nfs/dbraw/zinc/69/60/47/569696047.db2.gz GGHWFYCEFRPNKV-CQSZACIVSA-N -1 3 453.274 4.490 50 0 JIAAHM C[C@@H]1Oc2ccc([N-]S(=O)(=O)c3ccc(Cl)cc3)cc2CN(Cc2ccccc2)C1=O ZINC000035886817 569720673 /nfs/dbraw/zinc/72/06/73/569720673.db2.gz YDGRZGYHPDJAGB-INIZCTEOSA-N -1 3 456.951 4.451 50 0 JIAAHM O=c1nc(CN2CCN(c3ccccc3O)CC2)[n-]c2scc(-c3ccccc3Cl)c21 ZINC000095949722 569731333 /nfs/dbraw/zinc/73/13/33/569731333.db2.gz CLOWJYGSYZQMOQ-UHFFFAOYSA-N -1 3 452.967 4.333 50 0 JIAAHM CC1=Nc2c(c(=O)[n-]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2cc3cccc4c3n(c2=O)CC4)S1 ZINC000096116948 569735630 /nfs/dbraw/zinc/73/56/30/569735630.db2.gz WOFHKDCQIHBCFI-OXJNMPFZSA-N -1 3 450.564 4.064 50 0 JIAAHM CSCC[C@H](NC(=O)COc1cc([O-])c2c(c1)OC(C)(C)CC2=O)c1nc2ccccc2[nH]1 ZINC000096220957 569738598 /nfs/dbraw/zinc/73/85/98/569738598.db2.gz ZHPIYWXVDOJVGL-KRWDZBQOSA-N -1 3 469.563 4.002 50 0 biogenic JIAAHM O=c1c2c(-c3ccc(Br)cc3)[n-]n(-c3ccccc3)c-2c(O)n1-c1cccc(F)c1 ZINC000101070660 569781236 /nfs/dbraw/zinc/78/12/36/569781236.db2.gz SEHUSYPUJNXBOD-PZJWPPBQSA-N -1 3 464.294 4.371 50 0 JIAAHM Cc1ccc(CN2C(=O)[C@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1F ZINC000102289414 569811917 /nfs/dbraw/zinc/81/19/17/569811917.db2.gz UJBSEJNDKJEYHC-IRXDYDNUSA-N -1 3 464.946 4.264 50 0 JIAAHM 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CCOC(=O)c1cc(-c2ccc(OC)c(S(=O)(=O)[N-]c3ccc(C)cc3Br)c2)on1 ZINC000009637682 555345541 /nfs/dbraw/zinc/34/55/41/555345541.db2.gz UPAOYYVHXZUJDJ-UHFFFAOYSA-N -1 3 495.351 4.399 50 0 JIAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)cc1Cl ZINC000009667897 555381315 /nfs/dbraw/zinc/38/13/15/555381315.db2.gz SSPVMLVSAWDSRZ-MRXNPFEDSA-N -1 3 474.966 4.406 50 0 JIAAHM Cc1cc(NC(=O)[C@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccs2)ccc1Br ZINC000009673321 555396903 /nfs/dbraw/zinc/39/69/03/555396903.db2.gz NVHWCCDGAPIWTN-SFHVURJKSA-N -1 3 479.421 4.347 50 0 JIAAHM O=C(CN1CCC(C(=O)Nc2ccccc2[O-])CC1)Nc1ccc(N2CCCCCC2)cc1 ZINC000009593820 555409337 /nfs/dbraw/zinc/40/93/37/555409337.db2.gz YAQDNKXQXAVTPO-UHFFFAOYSA-N -1 3 450.583 4.062 50 0 JIAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NC[C@@H](c3ccccc3)N(C)C)c2)cc1 ZINC000009715578 555447984 /nfs/dbraw/zinc/44/79/84/555447984.db2.gz RPXXCWIXEDKDHH-DEOSSOPVSA-N -1 3 451.592 4.137 50 0 JIAAHM C[C@H](Sc1nnc(Nc2cccc(F)c2)s1)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 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/nfs/dbraw/zinc/72/19/20/555721920.db2.gz SGMTYWLOXRJZME-QHCPKHFHSA-N -1 3 494.642 4.220 50 0 JIAAHM CCS(=O)(=O)[N-]c1cc2nc(-c3ccccc3)n(C)c2c(C(=O)N[C@@H](C)Cc2ccsc2)c1 ZINC000011839912 555832885 /nfs/dbraw/zinc/83/28/85/555832885.db2.gz KQHKQVMPJSACJO-INIZCTEOSA-N -1 3 482.631 4.424 50 0 JIAAHM Cc1cc([N-]C(=O)[C@H](C)OC(=O)c2cc(Cl)cc(Cl)c2I)on1 ZINC000014566294 555835093 /nfs/dbraw/zinc/83/50/93/555835093.db2.gz CMBPFRPBBLUXMF-ZETCQYMHSA-N -1 3 469.062 4.078 50 0 JIAAHM CCOC(=O)c1sc([N-]C(=O)c2cc(-c3ccc4c(c3)OCCO4)on2)c(C(=O)OCC)c1C ZINC000011917042 555867968 /nfs/dbraw/zinc/86/79/68/555867968.db2.gz BCILCVNKHAGNTA-UHFFFAOYSA-N -1 3 486.502 4.088 50 0 JIAAHM COc1cccc([C@H](CNC(=O)c2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)N(C)C)c1 ZINC000012521204 555992774 /nfs/dbraw/zinc/99/27/74/555992774.db2.gz YUMZCYFOFRBJNY-DEOSSOPVSA-N -1 3 481.618 4.146 50 0 JIAAHM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC[C@H](c3ccco3)N3CCCC3)c2)cc1F ZINC000012541811 556016470 /nfs/dbraw/zinc/01/64/70/556016470.db2.gz CYMLHOVMFMXPAF-JOCHJYFZSA-N -1 3 471.554 4.095 50 0 JIAAHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCC([C@@H](O)c4ccccc4)CC3)c2)cc1 ZINC000012548566 556026984 /nfs/dbraw/zinc/02/69/84/556026984.db2.gz MQBBBMJISZWENL-SANMLTNESA-N -1 3 494.613 4.390 50 0 JIAAHM CN1C(=O)Cc2cc(S(=O)(=O)[N-]c3ccc(OC(F)F)c(Cc4ccccc4)c3)ccc21 ZINC000012552391 556035213 /nfs/dbraw/zinc/03/52/13/556035213.db2.gz GNSCTOAROMKNNI-UHFFFAOYSA-N -1 3 458.486 4.199 50 0 JIAAHM O=C(NC[C@@H](c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000012556924 556043767 /nfs/dbraw/zinc/04/37/67/556043767.db2.gz KRNVEXGAZRLNRC-QFIPXVFZSA-N -1 3 453.564 4.037 50 0 JIAAHM O=C(Nc1ccc2c(c1)OCCO2)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000012582067 556079716 /nfs/dbraw/zinc/07/97/16/556079716.db2.gz IVDNXONZVLMSRJ-UHFFFAOYSA-N -1 3 462.886 4.303 50 0 JIAAHM O=C(Nc1cccc(Br)c1)c1c([O-])c2c(n(Cc3ccccc3)c1=O)CCCC2 ZINC000015987654 556101606 /nfs/dbraw/zinc/10/16/06/556101606.db2.gz WRYILOABMMPSHS-UHFFFAOYSA-N -1 3 453.336 4.496 50 0 JIAAHM C[C@@H]1CN(CCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)c(Cl)c2)C[C@@H](C)O1 ZINC000023991087 556114745 /nfs/dbraw/zinc/11/47/45/556114745.db2.gz UHOGSRPPULZRHB-HUUCEWRRSA-N -1 3 486.421 4.232 50 0 JIAAHM C[C@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1)c1ccc2c(c1)OCCO2 ZINC000012942439 556155686 /nfs/dbraw/zinc/15/56/86/556155686.db2.gz BFZAAHXXBRVAJX-HNNXBMFYSA-N -1 3 472.950 4.403 50 0 JIAAHM O=c1[n-]c(CN2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)nc2c3ccccc3oc21 ZINC000024812717 556156235 /nfs/dbraw/zinc/15/62/35/556156235.db2.gz ZSDFAEFMVUYACJ-UHFFFAOYSA-N -1 3 463.847 4.059 50 0 JIAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3ncnc4sccc43)cc2)cc1 ZINC000024835985 556159000 /nfs/dbraw/zinc/15/90/00/556159000.db2.gz WVEHDAVWWODSDL-UHFFFAOYSA-N -1 3 486.600 4.232 50 0 JIAAHM COc1ccc(-c2cc([N-]S(=O)(=O)c3ccc4c(c3)CC(=O)N4)ccc2OC(F)F)cc1 ZINC000024839094 556159630 /nfs/dbraw/zinc/15/96/30/556159630.db2.gz OAVHBQRRNWJUTN-UHFFFAOYSA-N -1 3 460.458 4.259 50 0 JIAAHM CCOC(=O)c1c2c(sc1NC(=O)CSc1nc3sc4c(c3c(=O)[n-]1)CCC4)CCCC2 ZINC000016946670 556183138 /nfs/dbraw/zinc/18/31/38/556183138.db2.gz GPXCBZRKRYIISU-UHFFFAOYSA-N -1 3 489.644 4.321 50 0 JIAAHM CCOc1c(C)cc(S(=O)(=O)[N-]c2ccc(Nc3nc(C)cc(N4CCOCC4)n3)cc2)cc1C ZINC000017306998 556254435 /nfs/dbraw/zinc/25/44/35/556254435.db2.gz JLBKWPKZUGEGED-UHFFFAOYSA-N -1 3 497.621 4.182 50 0 JIAAHM Cc1ccc(OCCOC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3ccccc3)c2)cc1 ZINC000013069114 556265659 /nfs/dbraw/zinc/26/56/59/556265659.db2.gz PAPBRXLFSROMLS-UHFFFAOYSA-N -1 3 459.951 4.363 50 0 JIAAHM COc1ccc(OC)c([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)c1 ZINC000017886288 556269626 /nfs/dbraw/zinc/26/96/26/556269626.db2.gz ZWXHENJJFBRMMR-ZLNRFVROSA-N -1 3 464.905 4.408 50 0 JIAAHM COc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)N2CCCC2)cc1 ZINC000017911822 556271065 /nfs/dbraw/zinc/27/10/65/556271065.db2.gz XJLDMLCSFBIGPO-RUZDIDTESA-N -1 3 497.592 4.202 50 0 JIAAHM COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(C)cc4)C([O-])=C3ON2c2ccc(Cl)cc2)ccc1O ZINC000018068119 556283198 /nfs/dbraw/zinc/28/31/98/556283198.db2.gz AUPQKCUGFNPISI-ZRBLBEILSA-N -1 3 464.905 4.414 50 0 JIAAHM COc1cc(-c2nc3ccccc3c(=O)n2[N-]C(=O)c2ccccc2Cl)cc(OC)c1OC ZINC000027527488 556288107 /nfs/dbraw/zinc/28/81/07/556288107.db2.gz MIODTSCIJZYAEP-UHFFFAOYSA-N -1 3 465.893 4.127 50 0 JIAAHM CC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])N1CCN(Cc2ccc(Cl)cc2Cl)CC1 ZINC000032105615 556417836 /nfs/dbraw/zinc/41/78/36/556417836.db2.gz SVRNWKKJUWHVBI-QFIPXVFZSA-N -1 3 475.376 4.377 50 0 JIAAHM CCCN(CCC)C(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(Cl)cc3)cc2c1[O-] ZINC000006181223 562936927 /nfs/dbraw/zinc/93/69/27/562936927.db2.gz DSBVLUMZPSCHCG-UHFFFAOYSA-N -1 3 475.998 4.269 50 0 JIAAHM CC[C@@H](C)Cc1c(C)sc2nc(SCC(=O)Nc3ccc(N4CCOCC4)cc3)[n-]c(=O)c12 ZINC000008725889 569600541 /nfs/dbraw/zinc/60/05/41/569600541.db2.gz IGAZPAKWLFVYJQ-OAHLLOKOSA-N -1 3 486.663 4.449 50 0 JIAAHM COc1ccccc1CN1CCc2nc(SCC(=O)Nc3cc(C)ccc3C)[n-]c(=O)c2C1 ZINC000033331781 569624535 /nfs/dbraw/zinc/62/45/35/569624535.db2.gz VLCRDPJAEFVDLH-UHFFFAOYSA-N -1 3 464.591 4.097 50 0 JIAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ncccc3C(=O)NC3CCCC3)cc2)cc1 ZINC000065063626 569656968 /nfs/dbraw/zinc/65/69/68/569656968.db2.gz RBROZTABKAGUNR-UHFFFAOYSA-N -1 3 467.547 4.356 50 0 JIAAHM CCOC([O-])=NC(=O)[C@H](CC(=O)Nc1nc2cc(OC)ccc2s1)[C@@H](C)c1ccccc1 ZINC000035142135 569675679 /nfs/dbraw/zinc/67/56/79/569675679.db2.gz RMBDEWQGKJXVCR-WMLDXEAASA-N -1 3 455.536 4.326 50 0 JIAAHM CCOC(=O)[N-]C(=O)[C@H](CC(=O)Nc1nc2cc(OC)ccc2s1)[C@@H](C)c1ccccc1 ZINC000035142135 569675681 /nfs/dbraw/zinc/67/56/81/569675681.db2.gz RMBDEWQGKJXVCR-WMLDXEAASA-N -1 3 455.536 4.326 50 0 JIAAHM Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCCN(Cc4ccc(F)cc4)CC3)cc2)ccc1F ZINC000035292570 569679747 /nfs/dbraw/zinc/67/97/47/569679747.db2.gz IYNAZFXVIPKPSM-UHFFFAOYSA-N -1 3 499.583 4.422 50 0 JIAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccc(C)cc2)C1 ZINC000072314381 569701958 /nfs/dbraw/zinc/70/19/58/569701958.db2.gz MHSOXYFTLUUAIZ-XMMPIXPASA-N -1 3 483.615 4.297 50 0 JIAAHM O=S(=O)([N-]Cc1cccc(Br)c1)c1cc(-c2noc(C3CCC3)n2)cs1 ZINC000035557319 569703279 /nfs/dbraw/zinc/70/32/79/569703279.db2.gz DOOYOYCHDTZPSS-UHFFFAOYSA-N -1 3 454.371 4.307 50 0 JIAAHM O=S(=O)([N-]c1ccc(Nc2cc(-n3ccnc3)ncn2)cc1)c1ccc(C(F)(F)F)cc1 ZINC000035598184 569705469 /nfs/dbraw/zinc/70/54/69/569705469.db2.gz LPHKFCVPLAMTND-UHFFFAOYSA-N -1 3 460.441 4.226 50 0 JIAAHM COc1cccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)c2cccs2)c1 ZINC000079106281 569706915 /nfs/dbraw/zinc/70/69/15/569706915.db2.gz HMRCOWWRMJAEKI-FQEVSTJZSA-N -1 3 455.561 4.120 50 0 JIAAHM O=C([O-])[C@H](CCNCOCc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000082046922 569707932 /nfs/dbraw/zinc/70/79/32/569707932.db2.gz KKUPBFMKUPMFRE-VWLOTQADSA-N -1 3 460.530 4.132 50 0 JIAAHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC(=O)N2CCC(C)CC2)c(Cl)c1 ZINC000085651664 569713353 /nfs/dbraw/zinc/71/33/53/569713353.db2.gz UGKSRWCMNNHPJN-UHFFFAOYSA-N -1 3 494.038 4.084 50 0 JIAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(N(C)C)c(CN(C(=O)C(C)(C)C)C3CC3)c2)cc1 ZINC000035944399 569731833 /nfs/dbraw/zinc/73/18/33/569731833.db2.gz JVQZPOLQBWFWJS-UHFFFAOYSA-N -1 3 459.612 4.099 50 0 JIAAHM CC1=Nc2c(c(=O)[n-]n2[C@@H]2CCOC(C)(C)C2)[C@@H](c2cc3cccc4c3n(c2=O)CC4)S1 ZINC000096116947 569735633 /nfs/dbraw/zinc/73/56/33/569735633.db2.gz WOFHKDCQIHBCFI-OXQOHEQNSA-N -1 3 450.564 4.064 50 0 JIAAHM COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000101053970 569780508 /nfs/dbraw/zinc/78/05/08/569780508.db2.gz JMFMTIDPAFEIIF-BDTNDASRSA-N -1 3 495.329 4.214 50 0 JIAAHM COc1ccccc1-n1c(O)c2n(-c3ccccc3)[n-]c(-c3ccc(Br)cc3)c-2c1=O ZINC000101362134 569794423 /nfs/dbraw/zinc/79/44/23/569794423.db2.gz YQKJVHCYGUECQC-UNMCSNQZSA-N -1 3 476.330 4.240 50 0 JIAAHM CC(C)(C)[N-]S(=O)(=O)c1cc(C(=O)N2CCC(OCc3ccccc3)CC2)ccc1Cl ZINC000040017381 569813918 /nfs/dbraw/zinc/81/39/18/569813918.db2.gz VCMVCRDIQMXARR-UHFFFAOYSA-N -1 3 465.015 4.238 50 0 JIAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2c1ccc(O)cc1 ZINC000102706350 569816378 /nfs/dbraw/zinc/81/63/78/569816378.db2.gz ZCMRRNONLDUFPW-PCCBWWKXSA-N -1 3 465.303 4.206 50 0 JIAAHM Cc1c(Cl)cccc1NC(=O)C1CC(=O)Nc2nc(SCCc3ccccc3)[n-]c(=O)c21 ZINC000046074359 569843249 /nfs/dbraw/zinc/84/32/49/569843249.db2.gz WGVRYWQTEAIUIH-HNNXBMFYSA-N -1 3 468.966 4.131 50 0 JIAAHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(SCc4ccccc4)[n-]c(=O)c32)cc1Cl ZINC000046074617 569843470 /nfs/dbraw/zinc/84/34/70/569843470.db2.gz ULJYMWNWDBMTIS-OAHLLOKOSA-N -1 3 454.939 4.089 50 0 JIAAHM CCc1ccc(NC(=O)C2CC(=O)Nc3nc(SCc4ccccc4Cl)[n-]c(=O)c32)cc1 ZINC000046075050 569843621 /nfs/dbraw/zinc/84/36/21/569843621.db2.gz BZXRILWRZFNBTC-INIZCTEOSA-N -1 3 468.966 4.343 50 0 JIAAHM CCc1ccc(NC(=O)C2CC(=O)Nc3nc(SCc4ccccc4Cl)[n-]c(=O)c32)cc1 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JIAAHM Cc1ccc(S(=O)(=O)N2CCCc3cc([N-]S(=O)(=O)c4ccc(F)cc4C)ccc32)cc1 ZINC000017050762 556211684 /nfs/dbraw/zinc/21/16/84/556211684.db2.gz XZRQHWGXALHSDD-UHFFFAOYSA-N -1 3 474.579 4.385 50 0 JIAAHM O=S(=O)([N-]c1ccc2c(c1)CCCN2S(=O)(=O)c1ccc(F)cc1)c1ccc(Cl)cc1 ZINC000017156013 556228970 /nfs/dbraw/zinc/22/89/70/556228970.db2.gz QAYCUDAYLCFOHQ-UHFFFAOYSA-N -1 3 480.970 4.421 50 0 JIAAHM CCOc1c(C)cc(S(=O)(=O)[N-]c2ccc(Nc3nc(C)cc(N(C)C)n3)cc2)cc1C ZINC000017306985 556254404 /nfs/dbraw/zinc/25/44/04/556254404.db2.gz FRFATEAYPFRVRV-UHFFFAOYSA-N -1 3 455.584 4.411 50 0 JIAAHM CCOC(=O)c1c([N-]C(=O)COC(=O)c2cc3c(s2)CCCCCC3)oc(C)c1C(C)=O ZINC000017712807 556264164 /nfs/dbraw/zinc/26/41/64/556264164.db2.gz ZZKVFAVTKLJEOO-UHFFFAOYSA-N -1 3 461.536 4.483 50 0 JIAAHM CC(=O)c1[n-]n(-c2c(Cl)cccc2Cl)c2c(O)n(-c3cccc(Cl)c3C)c(=O)c1-2 ZINC000017780974 556266605 /nfs/dbraw/zinc/26/66/05/556266605.db2.gz SUIUJKYJRQBLAQ-CRAIPNDOSA-N -1 3 450.709 4.278 50 0 JIAAHM COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4Cl)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000018100552 556287641 /nfs/dbraw/zinc/28/76/41/556287641.db2.gz TVAZPMIFQMFVAP-BDTNDASRSA-N -1 3 450.878 4.105 50 0 JIAAHM COc1ccc(-c2nc3ccccc3c(=O)n2[N-]C(=O)c2cc(Cl)ccc2OC)cc1OC ZINC000027531265 556291701 /nfs/dbraw/zinc/29/17/01/556291701.db2.gz FHTVJFXMXFLYNT-UHFFFAOYSA-N -1 3 465.893 4.127 50 0 JIAAHM CCN1CCN(c2ccc(NC(=O)CCn3c(=S)[n-]nc3-c3ccc(C)cc3)c(C)c2)CC1 ZINC000029375995 556351453 /nfs/dbraw/zinc/35/14/53/556351453.db2.gz BTPKMTOLYAODHL-UHFFFAOYSA-N -1 3 464.639 4.395 50 0 JIAAHM C[C@@H](OC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)C(=O)N1CCCc2ccccc21 ZINC000013131689 556357849 /nfs/dbraw/zinc/35/78/49/556357849.db2.gz ZHCHMQLYOSSHMP-QGZVFWFLSA-N -1 3 482.533 4.151 50 0 JIAAHM COc1ccccc1N1CCN([C@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)c4ccccc4)ccc32)CC1 ZINC000032093598 556415043 /nfs/dbraw/zinc/41/50/43/556415043.db2.gz QHPISVKLGWEDSR-SANMLTNESA-N -1 3 484.556 4.377 50 0 JIAAHM COc1ccccc1N1CCN([C@H](C(=O)[O-])c2c[nH]c3ccc(NC(=O)c4ccccc4)cc32)CC1 ZINC000032094444 556415328 /nfs/dbraw/zinc/41/53/28/556415328.db2.gz KNNOOSHJMQUDIV-SANMLTNESA-N -1 3 484.556 4.377 50 0 JIAAHM C[C@H](Sc1nc2c(cnn2-c2cccc(Cl)c2)c(=O)[n-]1)C(=O)N1CCN(c2ccccc2)CC1 ZINC000032901713 556529142 /nfs/dbraw/zinc/52/91/42/556529142.db2.gz UNZINRWXJPHJRC-INIZCTEOSA-N -1 3 495.008 4.004 50 0 JIAAHM O=C(NCCCNc1ccc(C(F)(F)F)cn1)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000032911947 556536476 /nfs/dbraw/zinc/53/64/76/556536476.db2.gz WHJJIQCORUFMBF-UHFFFAOYSA-N -1 3 496.486 4.272 50 0 JIAAHM Cc1noc(C)c1COc1cc2ccccc2cc1C(=O)Nc1ccc([C@@]2(C)NC(=O)[N-]C2=O)cc1 ZINC000032932443 556547417 /nfs/dbraw/zinc/54/74/17/556547417.db2.gz JWZJWDMJNYUNJZ-HHHXNRCGSA-N -1 3 484.512 4.331 50 0 JIAAHM CCCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N(CC)c3ccccc3)cc2c1[O-] ZINC000006296467 569588771 /nfs/dbraw/zinc/58/87/71/569588771.db2.gz PJOGBKJIVTVMQP-UHFFFAOYSA-N -1 3 455.580 4.053 50 0 JIAAHM Cc1nc(-c2csc(S(=O)(=O)[N-]Cc3ccc(F)cc3)c2)sc1C(=O)N1CCCC1 ZINC000065116977 569666955 /nfs/dbraw/zinc/66/69/55/569666955.db2.gz WCWLLDADEDLUSO-UHFFFAOYSA-N -1 3 465.597 4.034 50 0 JIAAHM COc1cc([C@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@H]2CCOC(C)(C)C2)ccc1OC(C)C ZINC000096117168 569735678 /nfs/dbraw/zinc/73/56/78/569735678.db2.gz IVODNNWHUIIYIG-MGPUTAFESA-N -1 3 461.584 4.289 50 0 JIAAHM CC1(C)C[C@H](n2[n-]c(=O)c3c2NC(=O)CS[C@H]3c2cccc(OCc3cccnc3)c2)CCO1 ZINC000096118378 569736129 /nfs/dbraw/zinc/73/61/29/569736129.db2.gz XWLBVPUCOICEHP-GCJKJVERSA-N -1 3 480.590 4.468 50 0 JIAAHM O=C1C[C@H](c2cc3cccc4c3n(c2=O)CC4)c2c(ccc3c(=O)c(-c4ccc([O-])cc4)coc32)O1 ZINC000096221373 569738753 /nfs/dbraw/zinc/73/87/53/569738753.db2.gz BBAYCZGQWIATQZ-HXUWFJFHSA-N -1 3 477.472 4.478 50 0 biogenic JIAAHM COc1ccc(OC)c(-n2c(SC(C(C)=O)=C(C)[O-])nnc2-c2c[nH]c3ccccc32)c1 ZINC000100830552 569771905 /nfs/dbraw/zinc/77/19/05/569771905.db2.gz AAFDPOVEDMZDGE-UHFFFAOYSA-N -1 3 450.520 4.072 50 0 JIAAHM O=C1[C@@H]2C(=C([O-])N1c1ccc(N3CCOCC3)cc1)ON(c1ccc(Cl)cc1)[C@@H]2c1cccs1 ZINC000100885135 569774197 /nfs/dbraw/zinc/77/41/97/569774197.db2.gz KWYHBBKNDPGSTP-ZRBLBEILSA-N -1 3 495.988 4.289 50 0 JIAAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OC(F)F)cc2)cc1 ZINC000100885150 569774313 /nfs/dbraw/zinc/77/43/13/569774313.db2.gz NIFZWSXERABNCS-VSKRKVRLSA-N -1 3 466.440 4.348 50 0 JIAAHM O=c1c2c(-c3ccc(Br)cc3)[n-]n(-c3ccccc3)c-2c(O)n1-c1ccc(F)cc1 ZINC000100897596 569774744 /nfs/dbraw/zinc/77/47/44/569774744.db2.gz CDVYKAWKMMLYKS-CTNGQTDRSA-N -1 3 464.294 4.371 50 0 JIAAHM CCN1CCC[C@H]1CNC(=S)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1C ZINC000040051264 569815014 /nfs/dbraw/zinc/81/50/14/569815014.db2.gz FBVWDCMDDXQTLX-SFHVURJKSA-N -1 3 467.060 4.220 50 0 JIAAHM CCCSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1cc(C(F)(F)F)ccc1Cl)CC(=O)N2 ZINC000046074131 569843239 /nfs/dbraw/zinc/84/32/39/569843239.db2.gz OUDPEVBSZLAMKN-SECBINFHSA-N -1 3 460.865 4.009 50 0 JIAAHM Cc1cccc(CSc2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccc(Cl)cc2)CC(=O)N3)c1 ZINC000046074801 569843491 /nfs/dbraw/zinc/84/34/91/569843491.db2.gz PWGBKINXUGJNDB-INIZCTEOSA-N -1 3 454.939 4.089 50 0 JIAAHM O=C(Nc1ccc(C(F)(F)F)cc1)C1CC(=O)Nc2nc(SCc3ccccc3)[n-]c(=O)c21 ZINC000046074589 569843545 /nfs/dbraw/zinc/84/35/45/569843545.db2.gz TXSLOTQZXYNNIB-OAHLLOKOSA-N -1 3 474.464 4.146 50 0 JIAAHM O=C(Nc1ccc(F)c(Cl)c1)C1CC(=O)Nc2nc(SCc3ccc(F)cc3)[n-]c(=O)c21 ZINC000046075425 569844197 /nfs/dbraw/zinc/84/41/97/569844197.db2.gz CQUPKRSHNUULLP-ZDUSSCGKSA-N -1 3 476.892 4.058 50 0 JIAAHM Cc1ccc(F)cc1NC(=O)C1CC(=O)Nc2nc(SCc3ccccc3Cl)[n-]c(=O)c21 ZINC000046075748 569844511 /nfs/dbraw/zinc/84/45/11/569844511.db2.gz WCVWDWUHWRPFOG-CQSZACIVSA-N -1 3 472.929 4.228 50 0 JIAAHM O=C(Nc1cc(F)ccc1F)C1CC(=O)Nc2nc(SCc3ccccc3Cl)[n-]c(=O)c21 ZINC000046075835 569844673 /nfs/dbraw/zinc/84/46/73/569844673.db2.gz RJSVESVPLPFKCL-LBPRGKRZSA-N -1 3 476.892 4.058 50 0 JIAAHM O=C(Nc1cc(F)ccc1F)C1CC(=O)Nc2nc(SCc3ccccc3Cl)[n-]c(=O)c21 ZINC000046075838 569844684 /nfs/dbraw/zinc/84/46/84/569844684.db2.gz RJSVESVPLPFKCL-GFCCVEGCSA-N -1 3 476.892 4.058 50 0 JIAAHM COc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)Nc2ccc(C)cc2C)cc1Cl ZINC000051316568 569850653 /nfs/dbraw/zinc/85/06/53/569850653.db2.gz ODHVGLHWCCBOJU-UHFFFAOYSA-N -1 3 469.954 4.118 50 0 JIAAHM COc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)Nc2ccc(C)cc2C)cc1Cl ZINC000051316568 569850655 /nfs/dbraw/zinc/85/06/55/569850655.db2.gz ODHVGLHWCCBOJU-UHFFFAOYSA-N -1 3 469.954 4.118 50 0 JIAAHM COc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2ccc(OC)cc2OC)c1 ZINC000136119164 569864536 /nfs/dbraw/zinc/86/45/36/569864536.db2.gz SAUBBCXGPBQBGT-KMDXXIMOSA-N -1 3 494.931 4.417 50 0 JIAAHM CC(=O)[C@@H]1C(=C([O-])c2ccccc2F)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12 ZINC000226838869 570038957 /nfs/dbraw/zinc/03/89/57/570038957.db2.gz BBELLZXOZFNQMS-FQJHJXCSSA-N -1 3 452.485 4.388 50 0 JIAAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccc(Cl)cc1)[C@@H]2c1ccco1 ZINC000229968922 570042811 /nfs/dbraw/zinc/04/28/11/570042811.db2.gz QAFGMPZFOYDIMG-IPMKNSEASA-N -1 3 486.933 4.449 50 0 JIAAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccc(Cl)cc1)[C@@H]2c1ccco1 ZINC000238923887 570047809 /nfs/dbraw/zinc/04/78/09/570047809.db2.gz QAFGMPZFOYDIMG-GUDVDZBRSA-N -1 3 486.933 4.449 50 0 JIAAHM O=C(Nc1ccc(F)c(F)c1)c1ccc(F)c(S(=O)(=O)[N-]Cc2ccccc2Cl)c1 ZINC000003031056 194212756 /nfs/dbraw/zinc/21/27/56/194212756.db2.gz YGTJWGOJQMJYDJ-UHFFFAOYSA-N -1 3 454.857 4.488 50 0 JIAAHM CC(C)C[N-]S(=O)(=O)c1cc(C(=O)OCC(=O)c2c[nH]c3ccccc23)c(Cl)cc1Cl ZINC000003298919 194271747 /nfs/dbraw/zinc/27/17/47/194271747.db2.gz QDYYFTZMSLZBDE-UHFFFAOYSA-N -1 3 483.373 4.449 50 0 JIAAHM CCc1nnc(NC(=O)c2cccc(S(=O)(=O)[N-]c3cc(C)ccc3Br)c2)s1 ZINC000003313783 194277608 /nfs/dbraw/zinc/27/76/08/194277608.db2.gz MRGHOECRJHFFLD-UHFFFAOYSA-N -1 3 481.397 4.225 50 0 JIAAHM O=C(COC(=O)CSCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)Nc1ccc(F)cc1 ZINC000003424852 194319707 /nfs/dbraw/zinc/31/97/07/194319707.db2.gz SKSUFONHJNVVLU-UHFFFAOYSA-N -1 3 483.546 4.206 50 0 JIAAHM CN(C[C@H]1COc2ccccc2O1)C(=O)c1cc(S(=O)(=O)[N-]c2ccccc2F)ccc1Cl ZINC000009671372 194874528 /nfs/dbraw/zinc/87/45/28/194874528.db2.gz KOZHNKMABLBAFB-HNNXBMFYSA-N -1 3 490.940 4.192 50 0 JIAAHM C[C@H](Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)N(C)C1CCCCC1 ZINC000012604546 195049525 /nfs/dbraw/zinc/04/95/25/195049525.db2.gz RQCSAVOHLCORIT-SFHVURJKSA-N -1 3 487.622 4.240 50 0 JIAAHM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)cc2)c1 ZINC000012731291 195098756 /nfs/dbraw/zinc/09/87/56/195098756.db2.gz RDIQRUOTXSQUIY-HSZRJFAPSA-N -1 3 469.582 4.276 50 0 JIAAHM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC[C@H](c3cccc(F)c3)N(C)C)c2)cc1F ZINC000012772605 195118653 /nfs/dbraw/zinc/11/86/53/195118653.db2.gz LZENRQYVTZGJRI-HSZRJFAPSA-N -1 3 473.545 4.107 50 0 JIAAHM O=C([O-])[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000020676456 195201089 /nfs/dbraw/zinc/20/10/89/195201089.db2.gz HRBBXFHEUHOABN-NDEPHWFRSA-N -1 3 499.567 4.419 50 0 JIAAHM COc1cc([C@@H]2SC([N-]C(C)=O)=NN2C(C)=O)ccc1OCc1ccc(Br)cc1 ZINC000020895479 195239528 /nfs/dbraw/zinc/23/95/28/195239528.db2.gz DWRMIBJFZYHARF-IBGZPJMESA-N -1 3 478.368 4.038 50 0 JIAAHM COc1cc([C@H]2SC([N-]C(C)=O)=NN2C(C)=O)cc(Cl)c1OCc1ccccc1F ZINC000020895521 195239563 /nfs/dbraw/zinc/23/95/63/195239563.db2.gz BPWWCNHQHGSBCH-LJQANCHMSA-N -1 3 451.907 4.068 50 0 JIAAHM COc1cc([C@@H]2SC([N-]C(C)=O)=NN2C(C)=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000020895634 195239595 /nfs/dbraw/zinc/23/95/95/195239595.db2.gz OAXFGKCQPRTFMX-FQEVSTJZSA-N -1 3 492.395 4.346 50 0 JIAAHM O=C(CCn1c(=O)sc2cc(S(=O)(=O)[N-]c3ccc(F)cc3Cl)ccc21)N1CCCCC1 ZINC000096324087 130068404 /nfs/dbraw/zinc/06/84/04/130068404.db2.gz XTRRJCUINSUFSG-UHFFFAOYSA-N -1 3 498.001 4.059 50 0 JIAAHM CC(C)(C)OC[C@H](O)CN(Cc1nc(=O)c2c(-c3ccc(Cl)cc3)csc2[n-]1)C1CC1 ZINC000036206204 518879445 /nfs/dbraw/zinc/87/94/45/518879445.db2.gz XTJHZUWUBXNMCK-QGZVFWFLSA-N -1 3 462.015 4.445 50 0 JIAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2cc(Br)ccc2OCc2ccccc2C)S1 ZINC000020896190 519642813 /nfs/dbraw/zinc/64/28/13/519642813.db2.gz CGXCFOBKIVWXGP-LJQANCHMSA-N -1 3 462.369 4.338 50 0 JIAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2cc(C)ccc2OCCOc2ccc(Cl)c(C)c2)S1 ZINC000020896342 519643378 /nfs/dbraw/zinc/64/33/78/519643378.db2.gz PYCYHWPZWYBCNF-NRFANRHFSA-N -1 3 461.971 4.416 50 0 JIAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1ccccc1)c1nc(-c2ccc3c(c2)nnn3C2CCCC2)no1 ZINC000064980037 519799500 /nfs/dbraw/zinc/79/95/00/519799500.db2.gz GUQIFOHXKKGQDS-OAQYLSRUSA-N -1 3 466.567 4.272 50 0 JIAAHM CCOC(=O)C(=Cc1ccc(OC(F)F)c(OC)c1)c1nc(=O)c2c(C)c(C)sc2[n-]1 ZINC000033684954 520391954 /nfs/dbraw/zinc/39/19/54/520391954.db2.gz UTURQDHMEMTWMV-MDWZMJQESA-N -1 3 450.463 4.315 50 0 JIAAHM CCOC(=O)C[C@H](NC(=O)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl)c1ccc(C)cc1 ZINC000012413152 520886320 /nfs/dbraw/zinc/88/63/20/520886320.db2.gz DXCIPDQNFCSPAD-IBGZPJMESA-N -1 3 499.416 4.167 50 0 JIAAHM CCOC(=O)c1sc2[n-]c([C@H](C)Nc3ccc(I)cc3)nc(=O)c2c1C ZINC000012521739 521619998 /nfs/dbraw/zinc/61/99/98/521619998.db2.gz YRGMHZWOOXLJCP-JTQLQIEISA-N -1 3 483.331 4.247 50 0 JIAAHM CCS(=O)(=O)Nc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C(=O)[O-])c1 ZINC000033252994 521685228 /nfs/dbraw/zinc/68/52/28/521685228.db2.gz BYLMOHXPQGZDAM-UHFFFAOYSA-N -1 3 479.602 4.058 50 0 JIAAHM CN(C)c1cccc(C(=O)N2CCC(c3nnc(C(=O)[N-]c4ccccc4F)s3)CC2)c1 ZINC000033272940 522257412 /nfs/dbraw/zinc/25/74/12/522257412.db2.gz VMFMMOGKRYRJIP-UHFFFAOYSA-N -1 3 453.543 4.015 50 0 JIAAHM COc1cc(OC)cc(C(=O)[N-]n2cc(C(=O)Nc3cnc4ccccc4c3)c3ccccc3c2=O)c1 ZINC000004734157 522858624 /nfs/dbraw/zinc/85/86/24/522858624.db2.gz VQCNOABVFUIXOW-UHFFFAOYSA-N -1 3 494.507 4.203 50 0 JIAAHM CCn1c2ccccc2c2cc(NC(=O)[C@@H](C)OC(=O)c3cccc([N-]S(C)(=O)=O)c3)ccc21 ZINC000021744527 523278183 /nfs/dbraw/zinc/27/81/83/523278183.db2.gz SZYPYDZOHVBKME-MRXNPFEDSA-N -1 3 479.558 4.370 50 0 JIAAHM Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)[N-]c3ccccc3F)s2)cc1C ZINC000064941900 524317661 /nfs/dbraw/zinc/31/76/61/524317661.db2.gz ZCSWAHDDXKAWEU-GOSISDBHSA-N -1 3 474.583 4.381 50 0 JIAAHM Cc1cc(C)cc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccc(F)c(F)c3)s2)c1 ZINC000064941429 524456979 /nfs/dbraw/zinc/45/69/79/524456979.db2.gz CCQLEFAJBRTPMN-SFHVURJKSA-N -1 3 478.546 4.211 50 0 JIAAHM COc1ccc([N-]S(=O)(=O)c2cccc(C3N=NC(=S)N3Cc3ccccc3)c2)cc1 ZINC000012489048 524696058 /nfs/dbraw/zinc/69/60/58/524696058.db2.gz XAGLSSINMYMHKI-UHFFFAOYSA-N -1 3 452.561 4.092 50 0 JIAAHM Cc1ccc(Cn2c3cc(C)ccc3n3nc(C(=O)[N-]c4cc(F)ccc4F)nc3c2=O)cc1 ZINC000033274303 524768275 /nfs/dbraw/zinc/76/82/75/524768275.db2.gz CYOSVACPLIVGPI-UHFFFAOYSA-N -1 3 459.456 4.240 50 0 JIAAHM Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)c(C)c1 ZINC000064941541 525537367 /nfs/dbraw/zinc/53/73/67/525537367.db2.gz DOTSOHNQKWLGPV-KRWDZBQOSA-N -1 3 478.546 4.211 50 0 JIAAHM Cc1c(Cl)cccc1S(=O)(=O)N1CCC[C@@H]1c1nnc(C(=O)[N-]c2ccccc2F)s1 ZINC000064941918 525783700 /nfs/dbraw/zinc/78/37/00/525783700.db2.gz SPVNICVHNSGGTF-MRXNPFEDSA-N -1 3 480.974 4.417 50 0 JIAAHM C[C@H](OC(=O)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl)C(=O)c1c[nH]c2ccccc12 ZINC000021724138 525890673 /nfs/dbraw/zinc/89/06/73/525890673.db2.gz LFTHMFZPWJQNBQ-NSHDSACASA-N -1 3 481.357 4.344 50 0 JIAAHM Cc1ccc([C@H](CN2CCOCC2)NCc2nc(=O)c3c(-c4ccc(F)cc4)csc3[n-]2)cc1 ZINC000022800455 525954495 /nfs/dbraw/zinc/95/44/95/525954495.db2.gz KTGFWFYTMDZCNT-QFIPXVFZSA-N -1 3 478.593 4.262 50 0 JIAAHM Cc1nn2c(c1-c1ccc(C)c(S(=O)(=O)[N-]c3ccc(F)cc3Cl)c1)NC(=O)CCC2=O ZINC000033123139 526310389 /nfs/dbraw/zinc/31/03/89/526310389.db2.gz MGIGOIODAQEPMP-UHFFFAOYSA-N -1 3 476.917 4.133 50 0 JIAAHM O=C([O-])c1cc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)ccc1N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000033253735 526352128 /nfs/dbraw/zinc/35/21/28/526352128.db2.gz QALWCOASOUDDCS-FQEVSTJZSA-N -1 3 497.661 4.377 50 0 JIAAHM O=C([N-]c1ccc(F)cc1F)c1nnc([C@@H]2CCCN2S(=O)(=O)c2cccc(Cl)c2)s1 ZINC000064941563 527211898 /nfs/dbraw/zinc/21/18/98/527211898.db2.gz MKGBUTNGUAFGQK-INIZCTEOSA-N -1 3 484.937 4.248 50 0 JIAAHM O=C([N-]c1ccc(F)cc1F)c1nnc([C@@H]2CCCN2S(=O)(=O)c2ccc(Cl)cc2)s1 ZINC000064941493 527212144 /nfs/dbraw/zinc/21/21/44/527212144.db2.gz YFQPRNNRSFIXKT-INIZCTEOSA-N -1 3 484.937 4.248 50 0 JIAAHM O=c1c2c[n-]nc2nc(SCc2nc(-c3ccc(F)c(Br)c3)no2)n1-c1ccccc1 ZINC000033292205 527468459 /nfs/dbraw/zinc/46/84/59/527468459.db2.gz QPELLJUOXGNENT-UHFFFAOYSA-N -1 3 499.325 4.353 50 0 JIAAHM O=c1c2cn[n-]c2nc(SCc2nc(-c3ccc(F)c(Br)c3)no2)n1-c1ccccc1 ZINC000033292205 527468461 /nfs/dbraw/zinc/46/84/61/527468461.db2.gz QPELLJUOXGNENT-UHFFFAOYSA-N -1 3 499.325 4.353 50 0 JIAAHM COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1oc(CSc2ccc(OC)cc2)cc(=O)c1[O-] ZINC000096335901 536313185 /nfs/dbraw/zinc/31/31/85/536313185.db2.gz RPTCRJSPERIVIL-SFHVURJKSA-N -1 3 472.515 4.056 50 0 JIAAHM COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1oc(CSc2ccc(F)cc2F)cc(=O)c1[O-] ZINC000096335897 536313628 /nfs/dbraw/zinc/31/36/28/536313628.db2.gz OKNQOOPPCSGZIZ-HNNXBMFYSA-N -1 3 476.453 4.340 50 0 JIAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc(Br)cc3)cc2)cc1 ZINC000000674377 553748050 /nfs/dbraw/zinc/74/80/50/553748050.db2.gz WVRUXRFWGKUFHE-UHFFFAOYSA-N -1 3 491.363 4.276 50 0 JIAAHM O=C(N[C@@H](NC(=S)Nc1ccccc1[O-])C(Cl)(Cl)Cl)c1cccc(Cl)c1 ZINC000000836789 553792030 /nfs/dbraw/zinc/79/20/30/553792030.db2.gz JQOPOTAAZBPDEY-AWEZNQCLSA-N -1 3 453.178 4.458 50 0 JIAAHM O=C(Nc1ccc(F)cc1)C1CCC(C[N-]S(=O)(=O)c2ccc(Br)s2)CC1 ZINC000002498857 554228979 /nfs/dbraw/zinc/22/89/79/554228979.db2.gz LZRHNGMUOMDHLP-UHFFFAOYSA-N -1 3 475.405 4.373 50 0 JIAAHM C[C@@H]1CCCC[C@H]1NC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000002498893 554229378 /nfs/dbraw/zinc/22/93/78/554229378.db2.gz UNQAFCRGVDNAIH-DJIMGWMZSA-N -1 3 485.469 4.095 50 0 JIAAHM Cc1ccc(-n2ncc3c2nc(SCC(=O)Nc2ccc(Br)cc2)[n-]c3=O)cc1C 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CCOC([O-])=NC(=O)[C@@H](CC(=O)Nc1nc2cc(OC)ccc2s1)[C@@H](C)c1ccccc1 ZINC000035142131 569675675 /nfs/dbraw/zinc/67/56/75/569675675.db2.gz RMBDEWQGKJXVCR-YOEHRIQHSA-N -1 3 455.536 4.326 50 0 JIAAHM CCOC(=O)[N-]C(=O)[C@@H](CC(=O)Nc1nc2cc(OC)ccc2s1)[C@@H](C)c1ccccc1 ZINC000035142131 569675676 /nfs/dbraw/zinc/67/56/76/569675676.db2.gz RMBDEWQGKJXVCR-YOEHRIQHSA-N -1 3 455.536 4.326 50 0 JIAAHM CCOC(=O)C[C@H](c1ccc(-c2ccc(Cl)cc2Cl)o1)c1oc(CO)cc(=O)c1[O-] ZINC000071282014 569696107 /nfs/dbraw/zinc/69/61/07/569696107.db2.gz PWMQMTZOXVRHJA-CQSZACIVSA-N -1 3 453.274 4.490 50 0 JIAAHM CC[C@H]1Oc2ccc([N-]S(=O)(=O)c3ccccc3)cc2CN(Cc2ccc(F)cc2)C1=O ZINC000035886982 569720653 /nfs/dbraw/zinc/72/06/53/569720653.db2.gz VZCRMJUECGWLLK-JOCHJYFZSA-N -1 3 454.523 4.326 50 0 JIAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(N(C)C)c(CN(C(=O)c3ccco3)C(C)C)c2)cc1 ZINC000035943846 569731569 /nfs/dbraw/zinc/73/15/69/569731569.db2.gz DXGMPIVXRIFQHS-UHFFFAOYSA-N -1 3 471.579 4.206 50 0 JIAAHM COC(=O)[C@](C)(NC(=O)/C=C\c1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1)c1ccccc1 ZINC000096189986 569737160 /nfs/dbraw/zinc/73/71/60/569737160.db2.gz RQCPWDWZRXFVJM-KKFJTVDOSA-N -1 3 498.988 4.359 50 0 JIAAHM COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(=O)COc1cc([O-])c2c(c1)OC(C)(C)CC2=O ZINC000096220850 569738440 /nfs/dbraw/zinc/73/84/40/569738440.db2.gz XHJQUBAYFUHNFJ-LJQANCHMSA-N -1 3 464.518 4.199 50 0 biogenic JIAAHM CC(C)C(=O)Nc1ccc2c(c1)[nH]cc2[C@H](C(=O)[O-])N1CCN(c2cccc(Cl)c2)CC1 ZINC000036358543 569772197 /nfs/dbraw/zinc/77/21/97/569772197.db2.gz BTMYKHFIZFLIIG-JOCHJYFZSA-N -1 3 454.958 4.364 50 0 JIAAHM CC(C)C(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(C/C=C/c4ccccc4)CC3)c2c1 ZINC000036369959 569773231 /nfs/dbraw/zinc/77/32/31/569773231.db2.gz HKSFQRSIIMGMLD-QLUGYHCRSA-N -1 3 460.578 4.219 50 0 biogenic JIAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(-n4ccnc4)nc(C)n3)cc2)c(C)c1C ZINC000036705811 569780215 /nfs/dbraw/zinc/78/02/15/569780215.db2.gz OFNQVEDGSBXZAQ-UHFFFAOYSA-N -1 3 464.551 4.141 50 0 JIAAHM CC(=O)c1ccc(-n2c(O)c3n(-c4ccccc4)[n-]c(-c4ccc(Br)cc4)c-3c2=O)cc1 ZINC000101343619 569793639 /nfs/dbraw/zinc/79/36/39/569793639.db2.gz OXROJVIRBXWLAP-FYYLOGMGSA-N -1 3 488.341 4.434 50 0 JIAAHM CCN1CCC[C@@H]1CNC(=S)Nc1cc(S(=O)(=O)[N-]c2cccc(Cl)c2)ccc1C ZINC000040051263 569814984 /nfs/dbraw/zinc/81/49/84/569814984.db2.gz FBVWDCMDDXQTLX-GOSISDBHSA-N -1 3 467.060 4.220 50 0 JIAAHM O=C1[C@@H]2C(=C([O-])N1c1cccc(C(F)(F)F)c1)ON(c1ccccc1)[C@H]2c1ccc(O)cc1 ZINC000102707531 569816607 /nfs/dbraw/zinc/81/66/07/569816607.db2.gz KYZALOBKRFRTDX-PCCBWWKXSA-N -1 3 454.404 4.462 50 0 JIAAHM CCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(F)c(F)c2)cc1 ZINC000102766543 569823136 /nfs/dbraw/zinc/82/31/36/569823136.db2.gz MEOVXIPFMQXRAW-RJGXRXQPSA-N -1 3 450.441 4.415 50 0 JIAAHM CCC(CC)C(=O)N(Cc1cc([N-]S(=O)(=O)c2ccc(OC)cc2)ccc1N(C)C)C1CC1 ZINC000040389156 569824857 /nfs/dbraw/zinc/82/48/57/569824857.db2.gz BQGNCXIOPXHJIL-UHFFFAOYSA-N -1 3 473.639 4.489 50 0 JIAAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OC(F)F)cc2)cc1 ZINC000102864831 569825567 /nfs/dbraw/zinc/82/55/67/569825567.db2.gz NIFZWSXERABNCS-BHIFYINESA-N -1 3 466.440 4.348 50 0 JIAAHM O=C(Nc1ccc(C(F)(F)F)cc1)C1CC(=O)Nc2nc(SCc3ccccc3)[n-]c(=O)c21 ZINC000046074586 569843449 /nfs/dbraw/zinc/84/34/49/569843449.db2.gz TXSLOTQZXYNNIB-HNNXBMFYSA-N -1 3 474.464 4.146 50 0 JIAAHM Cc1ccc(Cl)cc1NC(=O)C1CC(=O)Nc2nc(SCc3ccccc3)[n-]c(=O)c21 ZINC000046074622 569843452 /nfs/dbraw/zinc/84/34/52/569843452.db2.gz PNQHOZVAGIBOJQ-OAHLLOKOSA-N -1 3 454.939 4.089 50 0 JIAAHM Cc1ccc(CSc2nc3c(c(=O)[n-]2)C(C(=O)Nc2cccc(Cl)c2C)CC(=O)N3)cc1 ZINC000046074971 569843737 /nfs/dbraw/zinc/84/37/37/569843737.db2.gz OMWCXKLVTWWSMQ-OAHLLOKOSA-N -1 3 468.966 4.397 50 0 JIAAHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(SCc4ccc(Cl)cc4)[n-]c(=O)c32)cc1 ZINC000046075174 569843939 /nfs/dbraw/zinc/84/39/39/569843939.db2.gz AHUUHRHLEKTMCC-INIZCTEOSA-N -1 3 454.939 4.089 50 0 JIAAHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(SCc4ccccc4Cl)[n-]c(=O)c32)c(C)c1 ZINC000046075540 569844541 /nfs/dbraw/zinc/84/45/41/569844541.db2.gz QFZHITSDHAXESZ-OAHLLOKOSA-N -1 3 468.966 4.397 50 0 JIAAHM Cc1ccc(F)cc1NC(=O)C1CC(=O)Nc2nc(SCc3cccc(Cl)c3)[n-]c(=O)c21 ZINC000046075754 569844553 /nfs/dbraw/zinc/84/45/53/569844553.db2.gz FGVBBRGJOIDYKU-OAHLLOKOSA-N -1 3 472.929 4.228 50 0 JIAAHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1Br)ON(c1ccccc1)[C@H]2c1ccc(O)cc1 ZINC000136171553 569864539 /nfs/dbraw/zinc/86/45/39/569864539.db2.gz LCLSABAEKAAFLP-PCCBWWKXSA-N -1 3 465.303 4.206 50 0 JIAAHM CCOC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(F)cc2)cc1 ZINC000136347837 569864624 /nfs/dbraw/zinc/86/46/24/569864624.db2.gz OGAOLOLMINWSED-YTFSRNRJSA-N -1 3 460.461 4.054 50 0 JIAAHM Cc1ccc(C(=O)N2N[C@H](c3ccccc3F)[C@@H]3C(=O)N(c4ccc(C)c(C)c4)C([O-])=C32)cc1 ZINC000251480106 570079511 /nfs/dbraw/zinc/07/95/11/570079511.db2.gz OIGWMGYTDDACHU-VXNXHJTFSA-N -1 3 457.505 4.011 50 0 JIAAHM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NCc1nn(Cc2ccc(F)cc2)nc1-c1ccccc1 ZINC000261492621 570170124 /nfs/dbraw/zinc/17/01/24/570170124.db2.gz UYMDKJNXYCVEOF-DEOSSOPVSA-N -1 3 469.520 4.399 50 0 JIAAHM COc1cc(/C=C2\SC(=O)N(CCOc3ccccc3)C2=O)cc(I)c1[O-] ZINC000001005839 194001957 /nfs/dbraw/zinc/00/19/57/194001957.db2.gz XYQRNXLQZAAALV-WJDWOHSUSA-N -1 3 497.310 4.121 50 0 JIAAHM COc1ccc(S(=O)(=O)[N-]c2cc(Cl)ccc2Cl)cc1I ZINC000001076898 194018395 /nfs/dbraw/zinc/01/83/95/194018395.db2.gz XVLILWUGLLQEGH-UHFFFAOYSA-N -1 3 458.104 4.407 50 0 JIAAHM CCOc1cc(C2C(C(=O)OC)=CN(c3ccc(F)c(F)c3)C=C2C(=O)OC)cc(Cl)c1[O-] ZINC000001127749 194037234 /nfs/dbraw/zinc/03/72/34/194037234.db2.gz TYWMFULXXRWORX-UHFFFAOYSA-N -1 3 479.863 4.440 50 0 JIAAHM COc1ccc(F)cc1S(=O)(=O)[N-]CCc1c(C)[nH]c2ccc(OC(F)(F)Cl)cc21 ZINC000001424308 194118599 /nfs/dbraw/zinc/11/85/99/194118599.db2.gz QDDVBXUOFNYENY-UHFFFAOYSA-N -1 3 462.877 4.313 50 0 JIAAHM COc1ccc([N-]S(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1 ZINC000001489208 194125983 /nfs/dbraw/zinc/12/59/83/194125983.db2.gz LOCQRDBFWSXQQI-UHFFFAOYSA-N -1 3 452.001 4.082 50 0 in-vivo JIAAHM O=C(Cc1csc(Nc2[n-]c(=S)nc3ccccc32)n1)NCc1ccc2c(c1)OCO2 ZINC000002949190 194177210 /nfs/dbraw/zinc/17/72/10/194177210.db2.gz VADHBBVDWMUGLO-UHFFFAOYSA-N -1 3 451.533 4.080 50 0 JIAAHM O=C([N-]c1nnc(C2CC2)s1)c1ccc(Cl)c(S(=O)(=O)N2CCc3ccccc3C2)c1 ZINC000003272493 194259003 /nfs/dbraw/zinc/25/90/03/194259003.db2.gz LOMJSMGRQINDRH-UHFFFAOYSA-N -1 3 474.995 4.068 50 0 JIAAHM COc1cc(-c2cc(C(=O)Nc3cccc4c3C(=O)[N-]C4=O)c3ccccc3n2)cc(OC)c1OC ZINC000003441654 194325370 /nfs/dbraw/zinc/32/53/70/194325370.db2.gz MHLCMWVCQOLJFZ-UHFFFAOYSA-N -1 3 483.480 4.064 50 0 JIAAHM C[C@@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C[C@@H]2CCCO2)c1)c1cc2ccccc2o1 ZINC000009596719 194795489 /nfs/dbraw/zinc/79/54/89/194795489.db2.gz PQXGJRZBQQLINF-PBHICJAKSA-N -1 3 462.955 4.035 50 0 JIAAHM COc1ccc([C@H](CNC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)cc3)c2)N(C)C)cc1 ZINC000012605051 195050024 /nfs/dbraw/zinc/05/00/24/195050024.db2.gz CCMOXNACJFDDOB-DEOSSOPVSA-N -1 3 481.618 4.146 50 0 JIAAHM COc1cccc([C@@H]([N-]S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c2nccn2C)c1 ZINC000012629845 195061970 /nfs/dbraw/zinc/06/19/70/195061970.db2.gz UJUJPPKXSIUEDJ-QGZVFWFLSA-N -1 3 459.877 4.169 50 0 JIAAHM COc1cc([C@@H]2N[C@@H](C(=O)[O-])Cc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc(OC)c1OC ZINC000012660528 195080410 /nfs/dbraw/zinc/08/04/10/195080410.db2.gz VRKRWENUJHICRF-RDGATRHJSA-N -1 3 488.540 4.461 50 0 biogenic JIAAHM O=C([O-])[C@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)N1CCN(CCc2ccncc2)CC1 ZINC000020676245 195200634 /nfs/dbraw/zinc/20/06/34/195200634.db2.gz KPWKXTMENSTRHH-MHZLTWQESA-N -1 3 470.573 4.128 50 0 JIAAHM COc1cc(CNCc2c(C)n(Cc3ccccc3F)c(C)c2C(=O)[O-])cc(OC)c1OC ZINC000021164789 195288873 /nfs/dbraw/zinc/28/88/73/195288873.db2.gz IUMJJVTUTVVODQ-UHFFFAOYSA-N -1 3 456.514 4.306 50 0 JIAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2cc(Br)ccc2OCCCOc2ccccc2)S1 ZINC000020896225 519643213 /nfs/dbraw/zinc/64/32/13/519643213.db2.gz HGIJMZALQKLQAH-HXUWFJFHSA-N -1 3 492.395 4.298 50 0 JIAAHM CCCCCCNC(=O)CSC1=N/C(=C\c2cc(Br)ccc2[O-])C(=O)N1CC ZINC000020375489 520086620 /nfs/dbraw/zinc/08/66/20/520086620.db2.gz CWCFNLVIOLDQEB-VBKFSLOCSA-N -1 3 468.417 4.143 50 0 JIAAHM CCOc1cc([C@@H]2C(C(=O)Nc3cccc(C)c3C)=C(C)Nc3nnnn32)cc(Br)c1[O-] ZINC000028250567 520772848 /nfs/dbraw/zinc/77/28/48/520772848.db2.gz YBAOOQRGKCVPDE-LJQANCHMSA-N -1 3 499.369 4.084 50 0 JIAAHM CCOc1ccc(NC(=O)CSc2nc3[n-]ncc3c(=O)n2-c2ccc(F)c(Cl)c2)cc1 ZINC000009490029 521067797 /nfs/dbraw/zinc/06/77/97/521067797.db2.gz VBHSTPZAPJYKFW-UHFFFAOYSA-N -1 3 473.917 4.031 50 0 JIAAHM CCOc1ccc(NC(=O)CSc2nc3n[n-]cc3c(=O)n2-c2ccc(F)c(Cl)c2)cc1 ZINC000009490029 521067799 /nfs/dbraw/zinc/06/77/99/521067799.db2.gz VBHSTPZAPJYKFW-UHFFFAOYSA-N -1 3 473.917 4.031 50 0 JIAAHM CCC(=O)Nc1c(C)noc1/C=C/c1ccc(S(=O)(=O)[N-]CCc2cccs2)s1 ZINC000033306586 521193237 /nfs/dbraw/zinc/19/32/37/521193237.db2.gz KZNVXCUYEJBCEB-SOFGYWHQSA-N -1 3 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CCc1ccc(S(=O)(=O)N2CCC(c3nnc(C(=O)[N-]c4ccccc4F)s3)CC2)cc1 ZINC000033273300 524011898 /nfs/dbraw/zinc/01/18/98/524011898.db2.gz SNFCJQXDLQDVGU-UHFFFAOYSA-N -1 3 474.583 4.060 50 0 JIAAHM CCc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccccc3F)s2)cc1 ZINC000064941849 524012072 /nfs/dbraw/zinc/01/20/72/524012072.db2.gz GQQJEVWCTCXUQP-SFHVURJKSA-N -1 3 460.556 4.018 50 0 JIAAHM Cc1cccc(-c2c3c(c4n2C(C)(C)CO[C@H]4c2cc(Cl)ccc2[O-])n(C)c(=O)n(C)c3=O)c1 ZINC000035178782 524105172 /nfs/dbraw/zinc/10/51/72/524105172.db2.gz MEZZQUCRXDGQRK-QHCPKHFHSA-N -1 3 479.964 4.228 50 0 JIAAHM COc1ccc(NC(=O)c2cnc3ccccc3n2)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000021877136 524649957 /nfs/dbraw/zinc/64/99/57/524649957.db2.gz OFXMHVVOPNPJAJ-UHFFFAOYSA-N -1 3 468.922 4.345 50 0 JIAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](NC(=O)c3ccccc3F)C(C)C)cc2)cc1 ZINC000005493836 524693194 /nfs/dbraw/zinc/69/31/94/524693194.db2.gz QLVXWZFGOIEKMY-HSZRJFAPSA-N -1 3 499.564 4.028 50 0 JIAAHM 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O=C(NC[C@@H](c1ccco1)N1CCCC1)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000023967654 556107370 /nfs/dbraw/zinc/10/73/70/556107370.db2.gz ONTUGBACUWVLIF-NRFANRHFSA-N -1 3 491.972 4.440 50 0 JIAAHM COc1cccc(NC(=O)CN(C)Cc2nc(=O)c3c([n-]2)sc(C)c3-c2ccc(C)cc2)c1 ZINC000012864738 556120242 /nfs/dbraw/zinc/12/02/42/556120242.db2.gz FARNIABLAKBWNO-UHFFFAOYSA-N -1 3 462.575 4.348 50 0 JIAAHM O=C(c1cc(-c2ccccc2)nn1-c1ccccc1)N1CCN(Cc2nc3ccsc3c(=O)[n-]2)CC1 ZINC000024528125 556134311 /nfs/dbraw/zinc/13/43/11/556134311.db2.gz XYUPBWAXDZFOCJ-UHFFFAOYSA-N -1 3 496.596 4.208 50 0 JIAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N[C@H](CN(C)C)c3ccccc3)cc2)cc1C ZINC000024928756 556164358 /nfs/dbraw/zinc/16/43/58/556164358.db2.gz INRKFLAJOCJQEK-XMMPIXPASA-N -1 3 451.592 4.137 50 0 JIAAHM CCN(CC)c1ccc(-c2nnc(S[C@H](C)C(=O)c3ccc([N-]S(C)(=O)=O)cc3)n2C)cc1 ZINC000025017829 556172627 /nfs/dbraw/zinc/17/26/27/556172627.db2.gz XJPCFCAYOLZIFB-MRXNPFEDSA-N -1 3 487.651 4.063 50 0 JIAAHM C[C@@]1(CSc2ccccc2C(=O)N2CCC[C@@H](c3nc4ccccc4s3)C2)NC(=O)[N-]C1=O ZINC000025056506 556176166 /nfs/dbraw/zinc/17/61/66/556176166.db2.gz YNMZUFYKWMGESL-MYYSRTQBSA-N -1 3 480.615 4.006 50 0 JIAAHM Cc1cc(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3S(=O)(=O)c2ccccc2)ccc1F ZINC000017011192 556200705 /nfs/dbraw/zinc/20/07/05/556200705.db2.gz JJRZAMYEEQPSFX-UHFFFAOYSA-N -1 3 460.552 4.076 50 0 JIAAHM COc1cc(S(=O)(=O)[N-]c2ccc(Nc3ccc(-n4ccc(C)n4)nn3)cc2)c(C)cc1C ZINC000013010046 556201866 /nfs/dbraw/zinc/20/18/66/556201866.db2.gz MHDUAJCRBDTYEL-UHFFFAOYSA-N -1 3 464.551 4.141 50 0 JIAAHM COc1ccc(CNC(=O)c2cc(S(=O)(=O)[N-]c3ccccc3F)ccc2Cl)cc1OC ZINC000013058513 556253926 /nfs/dbraw/zinc/25/39/26/556253926.db2.gz WIYAWCKTMMWOAK-UHFFFAOYSA-N -1 3 478.929 4.227 50 0 JIAAHM COc1ccc(NC(=O)CCCn2c(C)csc2=O)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000026799905 556263648 /nfs/dbraw/zinc/26/36/48/556263648.db2.gz WWOUDNFPIQUSAD-UHFFFAOYSA-N -1 3 496.010 4.100 50 0 JIAAHM C[C@@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)c1ccc(-n2ccnc2)cc1 ZINC000018048736 556280572 /nfs/dbraw/zinc/28/05/72/556280572.db2.gz LJADNNHLTDWCNC-QGZVFWFLSA-N -1 3 464.522 4.303 50 0 JIAAHM O=C(CSc1nc2c(c(=O)[n-]1)CN(Cc1ccccc1)CC2)Nc1ccc(C(F)(F)F)cc1 ZINC000019689574 556360315 /nfs/dbraw/zinc/36/03/15/556360315.db2.gz MYGCGVCDRZZVQB-UHFFFAOYSA-N -1 3 474.508 4.490 50 0 JIAAHM Cc1nc2ccccc2nc1N1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(Br)ccc32)CC1 ZINC000032091478 556414446 /nfs/dbraw/zinc/41/44/46/556414446.db2.gz GMAGIEGEUBRFCE-OAQYLSRUSA-N -1 3 480.366 4.130 50 0 JIAAHM Cc1ccc(C([O-])=C2[C@@H](c3ccc(-c4cccc(F)c4)o3)NC(=O)N[C@@]2(O)C(F)(F)F)cc1 ZINC000032624157 556454007 /nfs/dbraw/zinc/45/40/07/556454007.db2.gz BIRDAOLMKXRIRL-JQVVWYNYSA-N -1 3 462.399 4.498 50 0 JIAAHM CCOC(=O)c1ccc(S(=O)(=O)[N-][C@H]2CCC[C@@H](C(F)(F)F)C2)c(Br)c1 ZINC000032770752 556490062 /nfs/dbraw/zinc/49/00/62/556490062.db2.gz MHXQOPVIRRWWCA-NEPJUHHUSA-N -1 3 458.296 4.025 50 0 JIAAHM CCCN(CCC)C(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1[O-] ZINC000006296669 562937219 /nfs/dbraw/zinc/93/72/19/562937219.db2.gz MUSHOEXNITYFFY-UHFFFAOYSA-N -1 3 485.606 4.014 50 0 JIAAHM CCOc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3ncnn32)cc(Br)c1[O-] ZINC000008609945 562947447 /nfs/dbraw/zinc/94/74/47/562947447.db2.gz XCUOEYREXZVCDB-SFHVURJKSA-N -1 3 470.327 4.073 50 0 JIAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1N(C)S(=O)(=O)c1ccc(Cl)cc1 ZINC000008666841 562948897 /nfs/dbraw/zinc/94/88/97/562948897.db2.gz PHZMYJRNOGKSBG-UHFFFAOYSA-N -1 3 484.958 4.114 50 0 JIAAHM O=C(C[N-]S(=O)(=O)c1ccc(Br)s1)Nc1ccc(SCc2cccnc2)cc1 ZINC000062602549 569612889 /nfs/dbraw/zinc/61/28/89/569612889.db2.gz NRLVISCVOAKCMX-UHFFFAOYSA-N -1 3 498.449 4.115 50 0 JIAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CC[NH+](C4CCCCC4)CC3)cc2C(=O)[O-])cc1 ZINC000063620119 569615678 /nfs/dbraw/zinc/61/56/78/569615678.db2.gz KFGGPVNMALLCSO-UHFFFAOYSA-N -1 3 487.622 4.039 50 0 JIAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Nc3cc(C)nc(N4CCCCC4)n3)cc2)cc1OC ZINC000064801876 569631672 /nfs/dbraw/zinc/63/16/72/569631672.db2.gz VTRIBLXJOUSOPD-UHFFFAOYSA-N -1 3 483.594 4.337 50 0 JIAAHM CCOC([O-])=NC(=O)COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 ZINC000033785043 569635013 /nfs/dbraw/zinc/63/50/13/569635013.db2.gz LIESZOPKAYGTPP-SEYXRHQNSA-N -1 3 459.458 4.115 50 0 JIAAHM CCOC(=O)[N-]C(=O)COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1 ZINC000033785043 569635015 /nfs/dbraw/zinc/63/50/15/569635015.db2.gz LIESZOPKAYGTPP-SEYXRHQNSA-N -1 3 459.458 4.115 50 0 JIAAHM COCCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3cc(C)ccc3C)cc2)nc1 ZINC000065063440 569656639 /nfs/dbraw/zinc/65/66/39/569656639.db2.gz XDXKPJFZHKPVSO-UHFFFAOYSA-N -1 3 469.563 4.058 50 0 JIAAHM CCCNC(=O)c1ccc(Oc2ccc([N-]S(=O)(=O)c3ccc(NC(=O)CC)cc3)cc2)nc1 ZINC000065063545 569656874 /nfs/dbraw/zinc/65/68/74/569656874.db2.gz FYEMCZJVAXKUSK-UHFFFAOYSA-N -1 3 482.562 4.163 50 0 JIAAHM O=S(=O)([N-]Cc1ccc2c(c1)OCO2)c1cc(-c2nc(-c3ccc(Cl)cc3)no2)cs1 ZINC000035527583 569699302 /nfs/dbraw/zinc/69/93/02/569699302.db2.gz QMIWCGYKNMNVNR-UHFFFAOYSA-N -1 3 475.935 4.326 50 0 JIAAHM CCCN(Cc1cc([N-]S(=O)(=O)c2ccc(OC)cc2)ccc1N(C)C)C(=O)C(C)(C)C ZINC000035943862 569731554 /nfs/dbraw/zinc/73/15/54/569731554.db2.gz BUNWCECSAFEPLF-UHFFFAOYSA-N -1 3 461.628 4.347 50 0 JIAAHM COc1cc([C@@H]2SCC(=O)Nc3c2c(=O)[n-]n3[C@H]2CCOC(C)(C)C2)ccc1OC(C)C ZINC000096117169 569735659 /nfs/dbraw/zinc/73/56/59/569735659.db2.gz IVODNNWHUIIYIG-YWZLYKJASA-N -1 3 461.584 4.289 50 0 JIAAHM CC1(C)C[C@@H](n2[n-]c(=O)c3c2NC(=O)CS[C@H]3c2cccc(Br)c2)CCO1 ZINC000096117364 569735817 /nfs/dbraw/zinc/73/58/17/569735817.db2.gz VSTPKGBYSHFQLM-BBRMVZONSA-N -1 3 452.374 4.256 50 0 JIAAHM CC1(C)C[C@@H](n2[n-]c(=O)c3c2NC(=O)CS[C@H]3c2ccccc2OCc2ccccn2)CCO1 ZINC000096117633 569735848 /nfs/dbraw/zinc/73/58/48/569735848.db2.gz FMTLGGBNNKIBGJ-JTSKRJEESA-N -1 3 480.590 4.468 50 0 JIAAHM COc1cc([C@@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)cc2c1OCCO2 ZINC000096222819 569739781 /nfs/dbraw/zinc/73/97/81/569739781.db2.gz XULWHIMLVSCAFP-SFHVURJKSA-N -1 3 472.449 4.386 50 0 biogenic JIAAHM COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc([O-])cc6)coc5c43)c(=O)[nH]c2c1 ZINC000096222871 569739794 /nfs/dbraw/zinc/73/97/94/569739794.db2.gz OYXDFXLKFXUXPJ-IBGZPJMESA-N -1 3 481.460 4.457 50 0 biogenic JIAAHM CCOC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2C)[C@H]3c2cccs2)cc1 ZINC000101268056 569788501 /nfs/dbraw/zinc/78/85/01/569788501.db2.gz GCEGBVWWMQCHPV-FDFHNCONSA-N -1 3 462.527 4.284 50 0 JIAAHM CC(=O)c1ccc(-n2c(O)c3n(-c4ccccc4)[n-]c(-c4ccc(Br)cc4)c-3c2=O)cc1 ZINC000101343616 569793587 /nfs/dbraw/zinc/79/35/87/569793587.db2.gz OXROJVIRBXWLAP-GMAHTHKFSA-N -1 3 488.341 4.434 50 0 JIAAHM COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)cc(OC)c1OC ZINC000102761534 569822312 /nfs/dbraw/zinc/82/23/12/569822312.db2.gz ANRGEERIOCQUEH-CQOQZXRMSA-N -1 3 494.931 4.417 50 0 JIAAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccc(Cl)cc1)[C@H]2c1ccco1 ZINC000102864813 569825585 /nfs/dbraw/zinc/82/55/85/569825585.db2.gz QAFGMPZFOYDIMG-CEXWTWQISA-N -1 3 486.933 4.449 50 0 JIAAHM Cc1ccc(C(=O)N2N[C@H](c3ccccc3F)[C@H]3C(=O)N(c4ccc(C)c(C)c4)C([O-])=C32)cc1 ZINC000103588328 569836471 /nfs/dbraw/zinc/83/64/71/569836471.db2.gz OIGWMGYTDDACHU-WXFUMESZSA-N -1 3 457.505 4.011 50 0 JIAAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1 ZINC000229967479 570042830 /nfs/dbraw/zinc/04/28/30/570042830.db2.gz JUJAPQYUNVFBIH-PWRODBHTSA-N -1 3 462.527 4.203 50 0 JIAAHM CCOc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1cccc(OC)c1OC ZINC000229977321 570043065 /nfs/dbraw/zinc/04/30/65/570043065.db2.gz VANPQKMLYDGWDM-JBRSBNLGSA-N -1 3 474.513 4.154 50 0 JIAAHM COc1cc(/C=C2\SC(=O)N(Cc3ccc(F)cc3)C2=O)cc(I)c1[O-] ZINC000001011373 194002925 /nfs/dbraw/zinc/00/29/25/194002925.db2.gz LYHKNKRPCPKSSM-NVNXTCNLSA-N -1 3 485.274 4.381 50 0 JIAAHM O=C(CSc1nc2sc3c(c2c(=O)[n-]1)CCCC3)Nc1ccc(OC(F)(F)F)cc1 ZINC000001078460 194019418 /nfs/dbraw/zinc/01/94/18/194019418.db2.gz AQHNMHBEKNBMOA-UHFFFAOYSA-N -1 3 455.483 4.493 50 0 JIAAHM O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)[N-]C[C@H]2CCCO2)c(Cl)cc1Cl ZINC000001422354 194118188 /nfs/dbraw/zinc/11/81/88/194118188.db2.gz YNSCFAXTTVNEKQ-CYBMUJFWSA-N -1 3 463.770 4.356 50 0 JIAAHM CC[C@H](C)NS(=O)(=O)c1ccc(F)c(C(=O)[N-]c2c(F)cc(F)cc2Br)c1 ZINC000003024123 194210457 /nfs/dbraw/zinc/21/04/57/194210457.db2.gz DZJCQSNISUVHOR-VIFPVBQESA-N -1 3 465.291 4.196 50 0 JIAAHM CCOc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCc4ccccc4C3)ccc2C)cc1 ZINC000003533761 194335830 /nfs/dbraw/zinc/33/58/30/194335830.db2.gz YVRZAKQMEKTHRN-UHFFFAOYSA-N -1 3 450.560 4.393 50 0 JIAAHM Cc1cc([O-])c(-c2n[nH]c3c2[C@H](c2cccc(Br)c2)N(CCO)C3=O)cc1Cl ZINC000009243027 194627823 /nfs/dbraw/zinc/62/78/23/194627823.db2.gz HVSSGDVIZUJXRP-IBGZPJMESA-N -1 3 462.731 4.044 50 0 JIAAHM COc1ccc(CN(C)C(=O)c2cc(S(=O)(=O)[N-]c3ccccc3F)ccc2C)cc1F 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JIAAHM O=C(Nc1ccc(F)cc1F)C1CC(=O)Nc2nc(SCc3cccc(Cl)c3)[n-]c(=O)c21 ZINC000046075134 569843927 /nfs/dbraw/zinc/84/39/27/569843927.db2.gz MILDGRLKKKNTDQ-ZDUSSCGKSA-N -1 3 476.892 4.058 50 0 JIAAHM Cc1cc(C)cc(NC(=O)C2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[n-]c(=O)c32)c1 ZINC000046075126 569843966 /nfs/dbraw/zinc/84/39/66/569843966.db2.gz HAAJWUWKPLYGFO-QGZVFWFLSA-N -1 3 468.966 4.397 50 0 JIAAHM Cc1c(Cl)cccc1NC(=O)C1CC(=O)Nc2nc(SCc3ccccc3F)[n-]c(=O)c21 ZINC000046075299 569844294 /nfs/dbraw/zinc/84/42/94/569844294.db2.gz SBDJWSRUKFHESF-ZDUSSCGKSA-N -1 3 472.929 4.228 50 0 JIAAHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(SCc4ccccc4Cl)[n-]c(=O)c32)cc1C ZINC000046075632 569844443 /nfs/dbraw/zinc/84/44/43/569844443.db2.gz DAORXZMMURLKMX-MRXNPFEDSA-N -1 3 468.966 4.397 50 0 JIAAHM COc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)Nc2cc(F)ccc2Cl)cc1Cl ZINC000051316616 569851174 /nfs/dbraw/zinc/85/11/74/569851174.db2.gz GSAMGDIOZAXAJO-UHFFFAOYSA-N -1 3 494.335 4.294 50 0 JIAAHM COc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)Nc2cc(F)ccc2Cl)cc1Cl 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ZINC000245245147 570058937 /nfs/dbraw/zinc/05/89/37/570058937.db2.gz AFJQEJOCFVFBRV-VHFNBUCGSA-N -1 3 465.394 4.275 50 0 JIAAHM CCOc1cc(C2C(C(=O)OC)=CN(C3CCCC3)C=C2C(=O)OC)cc(Br)c1[O-] ZINC000001140647 194044732 /nfs/dbraw/zinc/04/47/32/194044732.db2.gz VMTZICDEGRLTAG-UHFFFAOYSA-N -1 3 480.355 4.009 50 0 JIAAHM O=S(=O)([N-]C1CCCCCC1)c1cc(S(=O)(=O)NC2CCCCCC2)ccc1Cl ZINC000001151964 194051017 /nfs/dbraw/zinc/05/10/17/194051017.db2.gz DJNCTWRDRJNNBS-UHFFFAOYSA-N -1 3 463.065 4.342 50 0 JIAAHM O=C(Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)[N-]C[C@@H]2CCCO2)c(Cl)cc1Cl ZINC000001422355 194118339 /nfs/dbraw/zinc/11/83/39/194118339.db2.gz YNSCFAXTTVNEKQ-ZDUSSCGKSA-N -1 3 463.770 4.356 50 0 JIAAHM O=C1c2ccccc2C(=O)N1c1ccc(Cc2ccc(N3C(=O)c4ccccc4C3=O)c(O)c2)cc1[O-] ZINC000003143028 194231437 /nfs/dbraw/zinc/23/14/37/194231437.db2.gz MKNMKONIUYXWAS-UHFFFAOYSA-N -1 3 490.471 4.290 50 0 JIAAHM O=C([N-]c1nnc(SCc2ccccc2)s1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O ZINC000003265758 194256538 /nfs/dbraw/zinc/25/65/38/194256538.db2.gz OJFLCQRPXMZGND-UHFFFAOYSA-N -1 3 493.591 4.460 50 0 JIAAHM CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(OCC(=O)[O-])c1 ZINC000003872882 194365853 /nfs/dbraw/zinc/36/58/53/194365853.db2.gz JKYJSFISYHSNOE-NRFANRHFSA-N -1 3 465.377 4.295 50 0 in-vitro JIAAHM Cc1ccc(Br)c([N-]S(=O)(=O)c2cccc(C(=O)NCCCOC(C)C)c2)c1 ZINC000012604829 195049804 /nfs/dbraw/zinc/04/98/04/195049804.db2.gz ARNLBNGFQPNFPN-UHFFFAOYSA-N -1 3 469.401 4.103 50 0 JIAAHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(NS(=O)(=O)/C=C/c3ccccc3)c2)cc1 ZINC000012605776 195051443 /nfs/dbraw/zinc/05/14/43/195051443.db2.gz AERLAQMUGWCNOH-CCEZHUSRSA-N -1 3 458.561 4.217 50 0 JIAAHM COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1)N1CCCC1 ZINC000012630868 195062950 /nfs/dbraw/zinc/06/29/50/195062950.db2.gz UVDCBLIMHPEFBZ-XMMPIXPASA-N -1 3 479.602 4.063 50 0 JIAAHM COc1cc([C@H]2N[C@H](C(=O)[O-])Cc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc(OC)c1OC ZINC000012660531 195080434 /nfs/dbraw/zinc/08/04/34/195080434.db2.gz VRKRWENUJHICRF-WIOPSUGQSA-N -1 3 488.540 4.461 50 0 biogenic JIAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)C3CCN(C(=O)C(C)(C)C)CC3)cc2)cc1 ZINC000012865138 195161315 /nfs/dbraw/zinc/16/13/15/195161315.db2.gz XOTRYEJCJPXVOE-UHFFFAOYSA-N -1 3 457.596 4.019 50 0 JIAAHM C[C@@H](NCc1ccccc1CN1CCOCC1)c1nc(=O)c2c(-c3cccs3)csc2[n-]1 ZINC000012904890 195179054 /nfs/dbraw/zinc/17/90/54/195179054.db2.gz WCURZDAZZZFNNG-MRXNPFEDSA-N -1 3 466.632 4.396 50 0 JIAAHM Cc1cccc(NC(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2ccc(Br)s2)c1 ZINC000020851331 195231194 /nfs/dbraw/zinc/23/11/94/195231194.db2.gz MQALISCAUHMFJJ-QGZVFWFLSA-N -1 3 479.421 4.347 50 0 JIAAHM CN(C)CCN(CCCc1ccccc1)C(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000058014201 195362435 /nfs/dbraw/zinc/36/24/35/195362435.db2.gz NOJYSEBFTPRUFJ-UHFFFAOYSA-N -1 3 465.619 4.124 50 0 JIAAHM O=c1[n-]n(C2CCSCC2)c2c1[C@H](c1ccccc1OCc1ccccn1)SCC(=O)N2 ZINC000096116770 129972771 /nfs/dbraw/zinc/97/27/71/129972771.db2.gz QMAAMVOBAHESGP-NRFANRHFSA-N -1 3 468.604 4.406 50 0 JIAAHM CCOC(=O)c1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(C)cc2)cc1 ZINC000102862085 130333429 /nfs/dbraw/zinc/33/34/29/130333429.db2.gz RTCSXXQUPAKSCE-KMDXXIMOSA-N -1 3 456.498 4.223 50 0 JIAAHM CCOC[C@H](O)CN(Cc1nc(=O)c2c(-c3ccccc3OC)csc2[n-]1)C1CCCCC1 ZINC000036206576 520154126 /nfs/dbraw/zinc/15/41/26/520154126.db2.gz SBIMWLHBNQQUNS-GOSISDBHSA-N -1 3 471.623 4.192 50 0 JIAAHM CCOc1ccc(C(=O)N2CCC(c3nnc(C(=O)[N-]c4ccccc4F)s3)CC2)cc1 ZINC000033272961 520894357 /nfs/dbraw/zinc/89/43/57/520894357.db2.gz IBDWEWYVLJVIED-UHFFFAOYSA-N -1 3 454.527 4.348 50 0 JIAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(Sc3c(CC)c(C)nc4ncnn43)cc2)cc1 ZINC000033276027 521210523 /nfs/dbraw/zinc/21/05/23/521210523.db2.gz AUAGLLLQSNKHLC-UHFFFAOYSA-N -1 3 469.592 4.346 50 0 JIAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC([NH+]4CCCCC4)CC3)c(C(=O)[O-])c2)cc1 ZINC000033253608 521210721 /nfs/dbraw/zinc/21/07/21/521210721.db2.gz UDJSTCKLLDRYDG-UHFFFAOYSA-N -1 3 487.622 4.039 50 0 JIAAHM COCCCN(Cc1nc(=O)c2c(-c3cccc(Cl)c3)csc2[n-]1)C[C@@H](O)COCC(C)C ZINC000036206423 523269270 /nfs/dbraw/zinc/26/92/70/523269270.db2.gz LOICGNNYDJONJF-LJQANCHMSA-N -1 3 494.057 4.177 50 0 JIAAHM COCCCN1CCc2nc(SCc3nc(-c4cccc(Cl)c4)oc3C)[n-]c(=O)c2C1 ZINC000033287170 523306001 /nfs/dbraw/zinc/30/60/01/523306001.db2.gz SFHUQWSQJLTYHN-UHFFFAOYSA-N -1 3 460.987 4.486 50 0 JIAAHM Cc1ccc(C)c(S(=O)(=O)N2CCC(c3nnc(C(=O)[N-]c4ccccc4F)s3)CC2)c1 ZINC000033273296 524188116 /nfs/dbraw/zinc/18/81/16/524188116.db2.gz OAEUZDCCPNBKFK-UHFFFAOYSA-N -1 3 474.583 4.115 50 0 JIAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)N3CCC[C@@H](C(=O)NCC(C)C)C3)c2)c(C)c1 ZINC000021710752 524323737 /nfs/dbraw/zinc/32/37/37/524323737.db2.gz XXLRJGYTUDCNHC-JOCHJYFZSA-N -1 3 485.650 4.037 50 0 JIAAHM Cc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H]1c1nnc(C(=O)[N-]c2ccc(F)c(F)c2)s1 ZINC000064941389 524870911 /nfs/dbraw/zinc/87/09/11/524870911.db2.gz BMVKWVQXALQJQU-MRXNPFEDSA-N -1 3 482.509 4.042 50 0 JIAAHM Cc1cc(N2CCCC2)ccc1NC(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F ZINC000033028191 525062151 /nfs/dbraw/zinc/06/21/51/525062151.db2.gz AQMUZDHCZADUCD-XMMPIXPASA-N -1 3 481.593 4.263 50 0 JIAAHM COc1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3c4ccccc4[nH]c32)cc1CSc1nnc(C)s1 ZINC000045796249 525265479 /nfs/dbraw/zinc/26/54/79/525265479.db2.gz XAMUXKBORJNUTB-QUCCMNQESA-N -1 3 466.588 4.317 50 0 JIAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(CCC(=O)N3CCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000016393414 525299435 /nfs/dbraw/zinc/29/94/35/525299435.db2.gz XFUDCBVPMWEVBB-UHFFFAOYSA-N -1 3 477.630 4.073 50 0 JIAAHM Cc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1OCC(=O)N1CCc2ccccc2C1 ZINC000009426720 525419650 /nfs/dbraw/zinc/41/96/50/525419650.db2.gz HVKDTXMULUAEMM-UHFFFAOYSA-N -1 3 470.978 4.413 50 0 JIAAHM Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccc(F)c(F)c3)s2)cc1C ZINC000064941339 525537011 /nfs/dbraw/zinc/53/70/11/525537011.db2.gz MMCQAFQMHOUDRW-SFHVURJKSA-N -1 3 478.546 4.211 50 0 JIAAHM Cc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccccc3F)s2)cc1C ZINC000064941817 525537090 /nfs/dbraw/zinc/53/70/90/525537090.db2.gz PRZJQTYYKOQOFP-SFHVURJKSA-N -1 3 460.556 4.072 50 0 JIAAHM Cc1ccc(-n2c(SCC(=O)Nc3ccccc3C(F)(F)F)nc3c2nc[n-]c3=O)cc1 ZINC000012462139 525901137 /nfs/dbraw/zinc/90/11/37/525901137.db2.gz OAOKHQHSUANEMH-UHFFFAOYSA-N -1 3 459.453 4.167 50 0 biogenic,in-vitro JIAAHM Cc1ccc(C(=O)N2CCC(CC[N-]S(=O)(=O)c3ccc(Br)s3)CC2)cc1 ZINC000065007320 526083823 /nfs/dbraw/zinc/08/38/23/526083823.db2.gz CSESMRDYEPEWPH-UHFFFAOYSA-N -1 3 471.442 4.040 50 0 JIAAHM O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)Nc1ccccc1Br ZINC000002876900 526967352 /nfs/dbraw/zinc/96/73/52/526967352.db2.gz RDNPJWIZPNSCFO-UHFFFAOYSA-N -1 3 479.327 4.407 50 0 JIAAHM CCOC(=O)[C@@]([N-]c1cccc(C(F)(F)F)c1)(NC(=O)c1ccc(OC)cc1)C(F)(F)F ZINC000002274918 554128495 /nfs/dbraw/zinc/12/84/95/554128495.db2.gz SLLCDGVIRRTCFE-GOSISDBHSA-N -1 3 464.362 4.378 50 0 JIAAHM CCOC(=O)c1ccccc1NC(=O)CSc1n[n-]c(COc2ccc(Cl)c(C)c2)n1 ZINC000002650875 554266960 /nfs/dbraw/zinc/26/69/60/554266960.db2.gz UAMJZRWLCQEZGR-UHFFFAOYSA-N -1 3 460.943 4.253 50 0 JIAAHM CCOC(=O)[C@@]([O-])(c1cc2sc(NC(=O)c3ccc(F)cc3)nc2c(C)c1)C(F)(F)F ZINC000002872060 554396293 /nfs/dbraw/zinc/39/62/93/554396293.db2.gz ZDBQUDURWABLAI-IBGZPJMESA-N -1 3 456.417 4.309 50 0 JIAAHM COc1ccc(OCc2nnc(SCC(=O)[N-]C(=O)c3cccs3)n2-c2ccccc2F)cc1 ZINC000009205120 554974659 /nfs/dbraw/zinc/97/46/59/554974659.db2.gz CYZCGZJLUIBAEX-UHFFFAOYSA-N -1 3 498.561 4.104 50 0 JIAAHM O=C(Nc1cccc(C(=O)NC2CC2)c1)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000009216630 554985076 /nfs/dbraw/zinc/98/50/76/554985076.db2.gz SATHWEOAFNZKQR-UHFFFAOYSA-N -1 3 487.940 4.424 50 0 JIAAHM C[C@H](SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1)C(=O)NCc1nc2ccccc2[nH]1 ZINC000009219987 554988758 /nfs/dbraw/zinc/98/87/58/554988758.db2.gz MOGZWCPDCLPFAK-AWEZNQCLSA-N -1 3 475.599 4.466 50 0 JIAAHM CSCC[C@H]([N-]S(=O)(=O)c1ccccc1F)C(=O)OCc1csc(-c2ccccc2)n1 ZINC000009284274 555056903 /nfs/dbraw/zinc/05/69/03/555056903.db2.gz WBKHDHOOUNUXTA-SFHVURJKSA-N -1 3 480.608 4.093 50 0 JIAAHM O=C([C@H]1CN(Cc2nc(=O)c3c(-c4cccs4)csc3[n-]2)c2ccccc2O1)N1CCCCC1 ZINC000009367813 555130456 /nfs/dbraw/zinc/13/04/56/555130456.db2.gz GEDVUYOWIDSLEQ-LJQANCHMSA-N -1 3 492.626 4.493 50 0 JIAAHM CCOc1ccccc1[C@@H]1CC(c2ccccc2[N-]S(C)(=O)=O)=NN1C(=O)c1ccco1 ZINC000009378577 555139966 /nfs/dbraw/zinc/13/99/66/555139966.db2.gz WKVZVNNZLJCDBA-FQEVSTJZSA-N -1 3 453.520 4.041 50 0 JIAAHM C[C@@H](NC(=O)CCC[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)c1ccc(-n2ccnc2)cc1 ZINC000009462633 555231763 /nfs/dbraw/zinc/23/17/63/555231763.db2.gz HFEDTLDGMRJZOP-OAHLLOKOSA-N -1 3 481.405 4.115 50 0 JIAAHM CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc2ncc(C(=O)N3CCCCCC3)c([O-])c2c1 ZINC000009490548 555266228 /nfs/dbraw/zinc/26/62/28/555266228.db2.gz HJIBCCMUDWGICK-UHFFFAOYSA-N -1 3 473.982 4.023 50 0 JIAAHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)CCc3nc(-c4ccsc4)no3)ccc2C)cc1 ZINC000009642482 555354997 /nfs/dbraw/zinc/35/49/97/555354997.db2.gz 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COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)Nc3cc(OC)cc(OC)c3)cc2)cc1 ZINC000013936423 555649236 /nfs/dbraw/zinc/64/92/36/555649236.db2.gz OCYBYUWGQSPNEA-UHFFFAOYSA-N -1 3 473.576 4.322 50 0 JIAAHM COc1cc(NC(C)=O)c(Cl)cc1C(=O)[N-]c1nnc([C@@H]2CC(=O)N(c3ccccc3C)C2)s1 ZINC000013944595 555656381 /nfs/dbraw/zinc/65/63/81/555656381.db2.gz PALTUDZZBAVFOU-CQSZACIVSA-N -1 3 499.980 4.240 50 0 JIAAHM COc1ccc(Br)cc1S(=O)(=O)[N-]Cc1ccc(COCC(F)(F)F)cc1 ZINC000014099694 555688947 /nfs/dbraw/zinc/68/89/47/555688947.db2.gz OSDSWIHVMOCDEO-UHFFFAOYSA-N -1 3 468.291 4.015 50 0 JIAAHM CCc1cc2c([n-]c(=S)n(NC(=O)C3CCN(Cc4ccc(F)cc4Cl)CC3)c2=O)s1 ZINC000020192002 555693083 /nfs/dbraw/zinc/69/30/83/555693083.db2.gz VGQXSQIXYIQTIL-UHFFFAOYSA-N -1 3 481.018 4.458 50 0 JIAAHM O=C(Nc1ccc(Cl)cc1F)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000020235769 555728613 /nfs/dbraw/zinc/72/86/13/555728613.db2.gz MDCPBPLILMHVOS-GOSISDBHSA-N -1 3 490.969 4.012 50 0 JIAAHM 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O=C(C1CCC(C[N-]S(=O)(=O)c2ccc(Br)s2)CC1)N1CCc2ccccc21 ZINC000009559542 555354777 /nfs/dbraw/zinc/35/47/77/555354777.db2.gz YVXYJMGIPYAZLQ-UHFFFAOYSA-N -1 3 483.453 4.185 50 0 JIAAHM CCOC(=O)c1sc([N-]C(=O)c2cc(-c3ccc(OC)c(OC)c3)on2)c(C(=O)OCC)c1C ZINC000009597855 555415111 /nfs/dbraw/zinc/41/51/11/555415111.db2.gz YGDRDNPIEGXXQB-UHFFFAOYSA-N -1 3 488.518 4.334 50 0 JIAAHM Cc1cccc(NC(=O)[C@H](C)Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)c1 ZINC000009728173 555462455 /nfs/dbraw/zinc/46/24/55/555462455.db2.gz FMSCLMTUEXDEPG-SFHVURJKSA-N -1 3 481.574 4.396 50 0 JIAAHM CCN(CC)S(=O)(=O)c1cc(C(=O)[N-]c2nnc(Cc3ccccc3)s2)ccc1Cl ZINC000009779672 555498883 /nfs/dbraw/zinc/49/88/83/555498883.db2.gz QORYSZAQCLEFFA-UHFFFAOYSA-N -1 3 465.000 4.065 50 0 JIAAHM CC(=O)c1sc2[n-]c(CSc3nnc(Cc4cccs4)n3C3CC3)nc(=O)c2c1C ZINC000009788936 555506281 /nfs/dbraw/zinc/50/62/81/555506281.db2.gz FGPNQZFUUDFBTM-UHFFFAOYSA-N -1 3 457.606 4.367 50 0 JIAAHM Cc1nnc(SCC(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)n1-c1ccccc1 ZINC000009835017 555539496 /nfs/dbraw/zinc/53/94/96/555539496.db2.gz OFXRUYQDMYQNMF-UHFFFAOYSA-N -1 3 497.577 4.246 50 0 JIAAHM C[C@H](Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1nnc(-c2ccccc2)o1 ZINC000009847398 555548601 /nfs/dbraw/zinc/54/86/01/555548601.db2.gz DQMXPJRCBPKWAR-INIZCTEOSA-N -1 3 478.530 4.482 50 0 JIAAHM O=C1[C@H]2C(=C([O-])N1c1cccc(Br)c1)ON(c1ccccc1)[C@H]2c1ccc(O)cc1 ZINC000013648662 555553003 /nfs/dbraw/zinc/55/30/03/555553003.db2.gz JVVAFQXYEQIXAM-QHAWAJNXSA-N -1 3 465.303 4.206 50 0 JIAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N3CCC(Cc4ccccc4)CC3)cc2)cc1 ZINC000010078019 555616066 /nfs/dbraw/zinc/61/60/66/555616066.db2.gz OOELEDKFTSOCPE-UHFFFAOYSA-N -1 3 494.613 4.356 50 0 JIAAHM CCOC(=O)[C@]([N-]c1nc2ccccc2nc1C(F)(F)F)(NC(=O)c1ccccc1)C(F)(F)F ZINC000020076641 555628818 /nfs/dbraw/zinc/62/88/18/555628818.db2.gz IBEWCSLUYLOCAD-IBGZPJMESA-N -1 3 486.372 4.312 50 0 biogenic JIAAHM CCN1CCN(c2ccc(NC(=O)CCn3c(=S)[n-]nc3-c3ccc(C)cc3)cc2C)CC1 ZINC000011324136 555772521 /nfs/dbraw/zinc/77/25/21/555772521.db2.gz ZNMYOGWANXORKV-UHFFFAOYSA-N -1 3 464.639 4.395 50 0 JIAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2ccc(OCCCOc3ccccc3)c(Br)c2)S1 ZINC000020895995 555848745 /nfs/dbraw/zinc/84/87/45/555848745.db2.gz AHRJVAARBVMPCG-FQEVSTJZSA-N -1 3 492.395 4.298 50 0 JIAAHM CCc1ccccc1OCCOc1ccc([C@H]2SC([N-]C(C)=O)=NN2C(C)=O)cc1Cl ZINC000020896007 555848762 /nfs/dbraw/zinc/84/87/62/555848762.db2.gz NLQYZSZBRRXIFT-OAQYLSRUSA-N -1 3 461.971 4.361 50 0 JIAAHM CCOc1ccc(NC(=O)[C@@H](CCSC)[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1 ZINC000015389548 555901911 /nfs/dbraw/zinc/90/19/11/555901911.db2.gz XGLGNTHEPGELDY-GOSISDBHSA-N -1 3 477.435 4.431 50 0 JIAAHM Cc1sc2nc(-c3cccc(NC(=O)CN4CCN(Cc5ccccc5)CC4)c3)[n-]c(=O)c2c1C ZINC000022917701 555971390 /nfs/dbraw/zinc/97/13/90/555971390.db2.gz PHYHPAAEIFJELZ-UHFFFAOYSA-N -1 3 487.629 4.025 50 0 JIAAHM C[C@@H](c1ccccc1)N1C(=O)[N-][C@@](NC(=O)c2ccc(Cl)cc2Cl)(C(F)(F)F)C1=O ZINC000012401892 555976077 /nfs/dbraw/zinc/97/60/77/555976077.db2.gz MVIPKBONDNRANB-XTZNXHDOSA-N -1 3 460.239 4.295 50 0 JIAAHM CCOc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC[C@H](c3ccco3)N3CCCCC3)c2)cc1 ZINC000012521039 555991910 /nfs/dbraw/zinc/99/19/10/555991910.db2.gz YZIYZMMRXKDGEG-XMMPIXPASA-N -1 3 497.617 4.436 50 0 JIAAHM COc1ccccc1[C@@H](CNC(=O)c1cccc(S(=O)(=O)[N-]c2ccc(C)cc2)c1)N1CCCC1 ZINC000012526197 555994332 /nfs/dbraw/zinc/99/43/32/555994332.db2.gz JQOQVCKGINEELE-RUZDIDTESA-N -1 3 493.629 4.371 50 0 JIAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2cc(Cl)ccc2OCCCOc2cccc(C)c2)S1 ZINC000015832982 556018385 /nfs/dbraw/zinc/01/83/85/556018385.db2.gz KDDKKHKJNVZUNT-OAQYLSRUSA-N -1 3 461.971 4.497 50 0 JIAAHM C[C@H](Sc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000023561708 556078842 /nfs/dbraw/zinc/07/88/42/556078842.db2.gz BDYQWXCAFNXTRU-JTQLQIEISA-N -1 3 491.495 4.243 50 0 JIAAHM Cc1ccc(Br)c([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCCC3)c2)c1 ZINC000012585425 556083049 /nfs/dbraw/zinc/08/30/49/556083049.db2.gz MTUKDRUFLDXFSS-UHFFFAOYSA-N -1 3 457.777 4.448 50 0 JIAAHM C[C@]1(CSc2ccccc2C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)NC(=O)[N-]C1=O ZINC000025056528 556176459 /nfs/dbraw/zinc/17/64/59/556176459.db2.gz YNMZUFYKWMGESL-IZHWHUGBSA-N -1 3 480.615 4.006 50 0 JIAAHM COc1ccc(S(=O)(=O)[N-]c2ccc(Nc3ccc(-n4nc(C)cc4C)nn3)cc2)c(C)c1C ZINC000013010176 556202313 /nfs/dbraw/zinc/20/23/13/556202313.db2.gz IOGCCZKNBXIWRF-UHFFFAOYSA-N -1 3 478.578 4.449 50 0 JIAAHM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3S(=O)(=O)c2cccs2)c1 ZINC000017026586 556206571 /nfs/dbraw/zinc/20/65/71/556206571.db2.gz HYNRGICNHIHLNQ-UHFFFAOYSA-N -1 3 462.618 4.307 50 0 JIAAHM C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4ccccc4Cl)o3)cc2)C1 ZINC000017244967 556245964 /nfs/dbraw/zinc/24/59/64/556245964.db2.gz MLRFKDYHJWVEIJ-GASCZTMLSA-N -1 3 474.970 4.309 50 0 JIAAHM CCc1ccc([C@@H](CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3OC)c2)N(C)C)cc1 ZINC000018017134 556276919 /nfs/dbraw/zinc/27/69/19/556276919.db2.gz WEBRAEPSXNKFBQ-XMMPIXPASA-N -1 3 481.618 4.091 50 0 JIAAHM Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NC[C@H](c3cccs3)N(C)C)c2)c1 ZINC000027677692 556303934 /nfs/dbraw/zinc/30/39/34/556303934.db2.gz TVWCKPUXLFESAD-OAQYLSRUSA-N -1 3 457.621 4.198 50 0 JIAAHM COc1ccc2cc(CN(C)C(=O)CSc3nc4c(cnn4-c4ccccc4)c(=O)[n-]3)ccc2c1 ZINC000019314758 556340607 /nfs/dbraw/zinc/34/06/07/556340607.db2.gz SAULZVPHGPKRBB-UHFFFAOYSA-N -1 3 485.569 4.021 50 0 JIAAHM CCOC(=O)c1c2cc([O-])c(Br)cc2n(-c2ccccc2)c1CN1CCN(C)CC1 ZINC000019818217 556385334 /nfs/dbraw/zinc/38/53/34/556385334.db2.gz BFSYAUDLEXXAIE-UHFFFAOYSA-N -1 3 472.383 4.023 50 0 biogenic JIAAHM CC(=O)Nc1cccc([C@@H](C)NC(=O)c2ccc(Cl)c(S(=O)(=O)[N-]Cc3ccccc3)c2)c1 ZINC000031309819 556395859 /nfs/dbraw/zinc/39/58/59/556395859.db2.gz ICSZLHBFGGTOAA-MRXNPFEDSA-N -1 3 485.993 4.268 50 0 JIAAHM CC(=O)Nc1ccc2[nH]cc([C@@H](C(=O)[O-])N3CCN(Cc4ccc(Cl)cc4Cl)CC3)c2c1 ZINC000032074417 556413978 /nfs/dbraw/zinc/41/39/78/556413978.db2.gz TXWODPKTXYUIBI-QFIPXVFZSA-N -1 3 475.376 4.377 50 0 JIAAHM COc1ccc(-c2nc(NC(=O)[C@@H](C)[N-]S(=O)(=O)c3ccccc3C(F)(F)F)sc2C)cc1 ZINC000032858141 556513174 /nfs/dbraw/zinc/51/31/74/556513174.db2.gz OZSCHPVHMMUPME-GFCCVEGCSA-N -1 3 499.536 4.451 50 0 JIAAHM COc1cc(Cl)c([N-]S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3C(=O)C2CCC2)c(OC)c1 ZINC000008591162 562942791 /nfs/dbraw/zinc/94/27/91/562942791.db2.gz PZBQTQBFIOUTNT-CYBMUJFWSA-N -1 3 464.971 4.236 50 0 JIAAHM C[C@@H]1C[C@H](C)CN(C(=O)[C@H]([N-]S(=O)(=O)c2ccc(Br)s2)c2ccccc2)C1 ZINC000008690711 562953865 /nfs/dbraw/zinc/95/38/65/562953865.db2.gz RHLXPMSXWYGZQV-QWQRMKEZSA-N -1 3 471.442 4.035 50 0 JIAAHM Cc1ccccc1-c1nnc(-c2ccc(C(=O)Nc3cccc([C@]4(C)NC(=O)[N-]C4=O)c3)cc2)o1 ZINC000058982812 569602289 /nfs/dbraw/zinc/60/22/89/569602289.db2.gz ZIIVSGLUIQGCCS-SANMLTNESA-N -1 3 467.485 4.019 50 0 JIAAHM Cc1cc(Nc2ccc([N-]S(=O)(=O)c3ccc4c(c3)OCCO4)cc2)nc(N2CCCCC2)n1 ZINC000064802143 569631930 /nfs/dbraw/zinc/63/19/30/569631930.db2.gz DIGJJDYTNVHPFE-UHFFFAOYSA-N -1 3 481.578 4.091 50 0 JIAAHM CC(=O)[C@@H]1C(=C([O-])c2cccs2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3cc(F)ccc3N21 ZINC000033935254 569638031 /nfs/dbraw/zinc/63/80/31/569638031.db2.gz MGFLACISZZXVIX-ICLZECGLSA-N -1 3 458.514 4.449 50 0 JIAAHM O=C([N-]n1c(=O)c2ccccc2nc1-c1cccs1)c1cc2cc(Br)ccc2oc1=O ZINC000034201573 569639679 /nfs/dbraw/zinc/63/96/79/569639679.db2.gz HLCAWEASAQOWDK-UHFFFAOYSA-N -1 3 494.326 4.378 50 0 JIAAHM CCCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)[N-]c3cc(F)ccc3F)c1)NC(=O)CCC2=O ZINC000065011073 569648133 /nfs/dbraw/zinc/64/81/33/569648133.db2.gz VGRNROBPRNYWLQ-UHFFFAOYSA-N -1 3 488.516 4.263 50 0 JIAAHM CC1(C)CN(C(=O)C2CC2)c2ccc(S(=O)(=O)[N-]c3ccc(OC(F)(F)F)cc3)cc21 ZINC000065021335 569648444 /nfs/dbraw/zinc/64/84/44/569648444.db2.gz NBLSJQYHSACQPW-UHFFFAOYSA-N -1 3 454.470 4.420 50 0 JIAAHM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(F)cc3F)c(C)n2C)sc1C(=O)N1CCCCC1 ZINC000065035913 569652852 /nfs/dbraw/zinc/65/28/52/569652852.db2.gz XRUITCLQLBOZNZ-UHFFFAOYSA-N -1 3 494.589 4.471 50 0 JIAAHM Cc1nc(-c2csc(S(=O)(=O)[N-][C@H](C)Cc3ccco3)c2)sc1C(=O)N1CCCCC1 ZINC000065117167 569666999 /nfs/dbraw/zinc/66/69/99/569666999.db2.gz QBWINWVYEAFOSJ-CQSZACIVSA-N -1 3 479.649 4.309 50 0 JIAAHM COC(=O)[C@](C)(NC(=O)/C=C/c1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1)c1ccccc1 ZINC000065575651 569676088 /nfs/dbraw/zinc/67/60/88/569676088.db2.gz RQCPWDWZRXFVJM-YGMDYZATSA-N -1 3 498.988 4.359 50 0 JIAAHM COc1ccccc1CN1CCc2nc(SCC(=O)Nc3c(C)cccc3Cl)[n-]c(=O)c2C1 ZINC000067291413 569685440 /nfs/dbraw/zinc/68/54/40/569685440.db2.gz KBEXDPQABABYTD-UHFFFAOYSA-N -1 3 485.009 4.442 50 0 JIAAHM O=C(c1cc(Cc2ccccc2)ccc1[O-])N1CCC[C@@H](CN2CCN(c3ccccn3)CC2)C1 ZINC000070009425 569694759 /nfs/dbraw/zinc/69/47/59/569694759.db2.gz OVYQQIBBCLHXEA-VWLOTQADSA-N -1 3 470.617 4.052 50 0 JIAAHM Cc1noc(C)c1-n1nc(-c2ccc(C)c(S(=O)(=O)[N-]c3ccc(C)cc3C)c2)ccc1=O ZINC000085652025 569713691 /nfs/dbraw/zinc/71/36/91/569713691.db2.gz CKYYYIFIRQPBLE-UHFFFAOYSA-N -1 3 464.547 4.230 50 0 JIAAHM 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Cc1ccc(CN2C(=O)[C@@H]3CCCC[C@@H]3C2=O)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1F ZINC000102289406 569811934 /nfs/dbraw/zinc/81/19/34/569811934.db2.gz UJBSEJNDKJEYHC-CALCHBBNSA-N -1 3 464.946 4.264 50 0 JIAAHM CCOc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(NC(C)=O)cc1 ZINC000102761164 569822002 /nfs/dbraw/zinc/82/20/02/569822002.db2.gz VFKHRZXLQGMXTJ-ISJGIBHGSA-N -1 3 471.513 4.095 50 0 JIAAHM NC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102766570 569823027 /nfs/dbraw/zinc/82/30/27/569823027.db2.gz VUDBRRRYACQNPY-ZVDOUQERSA-N -1 3 482.323 4.143 50 0 JIAAHM CCc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(OC)c(OC)c2OC)cc1 ZINC000102767064 569823315 /nfs/dbraw/zinc/82/33/15/569823315.db2.gz UFYYXMOISBUMNI-MVERNJQCSA-N -1 3 488.540 4.326 50 0 JIAAHM CCc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(OC)c(OC)cc2OC)cc1 ZINC000102768322 569823462 /nfs/dbraw/zinc/82/34/62/569823462.db2.gz FKTACQKFCWTYRG-TWJOJJKGSA-N -1 3 488.540 4.326 50 0 JIAAHM 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O=C(Nc1ccccc1O)c1ccc2c(c1)C(=O)N(c1cccc(C(=O)Nc3ccccc3[O-])c1)C2=O ZINC000003142014 194231108 /nfs/dbraw/zinc/23/11/08/194231108.db2.gz VBFYDQZAYZWIOR-UHFFFAOYSA-N -1 3 493.475 4.403 50 0 JIAAHM COc1cc2c(cc1OC)CN(C(=O)c1cccc(S(=O)(=O)[N-]c3ccccc3Cl)c1)CC2 ZINC000003357336 194298466 /nfs/dbraw/zinc/29/84/66/194298466.db2.gz KITLUUHPKUNJIH-UHFFFAOYSA-N -1 3 486.977 4.357 50 0 JIAAHM Cc1cc(C)c(C(=O)COC(=O)CC[N-]S(=O)(=O)c2c(Cl)cccc2Cl)cc1C ZINC000003412649 194316346 /nfs/dbraw/zinc/31/63/46/194316346.db2.gz OAYDEHABQZHQMO-UHFFFAOYSA-N -1 3 458.363 4.013 50 0 JIAAHM C[C@@H](Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)C(=O)N(C)C1CCCCC1 ZINC000012604544 195049605 /nfs/dbraw/zinc/04/96/05/195049605.db2.gz RQCSAVOHLCORIT-GOSISDBHSA-N -1 3 487.622 4.240 50 0 JIAAHM O=C(Nc1ncc(Cc2ccc(F)c(F)c2)s1)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000012897409 195175868 /nfs/dbraw/zinc/17/58/68/195175868.db2.gz LSPVGVAZUAGNBW-UHFFFAOYSA-N -1 3 483.949 4.359 50 0 JIAAHM COc1cc([C@@H]2SC([N-]C(C)=O)=NN2C(C)=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000020895529 195239621 /nfs/dbraw/zinc/23/96/21/195239621.db2.gz YLYLDCUORSKVGI-IBGZPJMESA-N -1 3 496.358 4.177 50 0 JIAAHM CCc1nc(CN(Cc2ccco2)C(=O)NC(C)(C)C)[n-]c(=O)c1Cc1cccc(OC)c1 ZINC000096317894 130062676 /nfs/dbraw/zinc/06/26/76/130062676.db2.gz ZRVRTMQQLAHMON-UHFFFAOYSA-N -1 3 452.555 4.035 50 0 JIAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2cc(Br)ccc2OCc2ccccc2C)S1 ZINC000020896193 519643299 /nfs/dbraw/zinc/64/32/99/519643299.db2.gz CGXCFOBKIVWXGP-IBGZPJMESA-N -1 3 462.369 4.338 50 0 JIAAHM CC1(C)CN(CC(=O)N2CCCC2)c2ccc(S(=O)(=O)[N-]c3ccc(C(F)(F)F)cc3)cc21 ZINC000033129782 520462384 /nfs/dbraw/zinc/46/23/84/520462384.db2.gz HKPYQCMHULZCEZ-UHFFFAOYSA-N -1 3 481.540 4.226 50 0 JIAAHM CCS(=O)(=O)[N-]c1cc2nc(-c3ccccc3)n(C)c2c(C(=O)N(C)Cc2ccsc2)c1 ZINC000014984236 521684260 /nfs/dbraw/zinc/68/42/60/521684260.db2.gz BBEPBJFUKATGGP-UHFFFAOYSA-N -1 3 468.604 4.336 50 0 JIAAHM CCCN(Cc1nc(=O)c2c(-c3ccccc3OC)csc2[n-]1)C[C@H](O)Cc1ccccc1 ZINC000036206586 521694709 /nfs/dbraw/zinc/69/47/09/521694709.db2.gz KMXUKVWHXIYQAK-LJQANCHMSA-N -1 3 463.603 4.476 50 0 JIAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]CCn1c(-c2ccc(C)cc2)nc2cccnc21 ZINC000033252078 524250327 /nfs/dbraw/zinc/25/03/27/524250327.db2.gz MVJXJSABCVAGSD-UHFFFAOYSA-N -1 3 456.955 4.047 50 0 JIAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-]C[C@@H](c1ccc(F)cc1)S(=O)(=O)c1cccs1 ZINC000033326650 524250658 /nfs/dbraw/zinc/25/06/58/524250658.db2.gz JBKZEBQJIXUVQK-SFHVURJKSA-N -1 3 489.999 4.043 50 0 JIAAHM Cc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NC[C@H](c3ccccc3)N(C)C)c2)c1 ZINC000021869854 524693929 /nfs/dbraw/zinc/69/39/29/524693929.db2.gz MSGGBYUVGLHZSI-XMMPIXPASA-N -1 3 451.592 4.137 50 0 JIAAHM COc1ccc(S(=O)(=O)N2CCCc3cc([N-]S(=O)(=O)c4ccc(F)cc4C)ccc32)cc1 ZINC000017011431 525033815 /nfs/dbraw/zinc/03/38/15/525033815.db2.gz CYVLZEAZXMBEAU-UHFFFAOYSA-N -1 3 490.578 4.085 50 0 JIAAHM Cc1ccc([N-]S(=O)(=O)c2cccc(C(=O)NC[C@H](c3ccccc3)N3CCCC3)c2)cc1 ZINC000012525893 525304541 /nfs/dbraw/zinc/30/45/41/525304541.db2.gz NDZYWUCRPJSAFE-RUZDIDTESA-N -1 3 463.603 4.363 50 0 JIAAHM Cc1[nH]c2ccccc2c1CCNC(=O)c1cc(S(=O)(=O)[N-]C2CC2)c(Cl)cc1Cl ZINC000012372357 525444513 /nfs/dbraw/zinc/44/45/13/525444513.db2.gz JLPRWPPIUSTCCN-UHFFFAOYSA-N -1 3 466.390 4.196 50 0 biogenic,in-vitro JIAAHM Cc1ccc2c(c1)n(Cc1ccccc1C)c(=O)c1nc(C(=O)[N-]c3ccc(F)cc3F)nn12 ZINC000033115008 526218737 /nfs/dbraw/zinc/21/87/37/526218737.db2.gz PCQSLKNZVOTONN-UHFFFAOYSA-N -1 3 459.456 4.240 50 0 JIAAHM Cc1csc(-c2cc(S(=O)(=O)[N-]c3cc(C)ccc3F)cn2CC(=O)N2CCCCC2)n1 ZINC000033307778 526300562 /nfs/dbraw/zinc/30/05/62/526300562.db2.gz SDAGLTSOEXYDFF-UHFFFAOYSA-N -1 3 476.599 4.181 50 0 JIAAHM O=S(=O)([N-]CCc1cccc2cccnc21)c1cc(Br)ccc1Br ZINC000014899517 527220356 /nfs/dbraw/zinc/22/03/56/527220356.db2.gz SRHQKBOTHNNSMX-UHFFFAOYSA-N -1 3 470.186 4.281 50 0 JIAAHM COC(=O)c1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2ccc(OC)cc2)cc1 ZINC000102843860 536728644 /nfs/dbraw/zinc/72/86/44/536728644.db2.gz NKEZYWTWEOVIMM-XPWALMASSA-N -1 3 492.915 4.186 50 0 JIAAHM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3C)cc2)cc1 ZINC000000674306 553747801 /nfs/dbraw/zinc/74/78/01/553747801.db2.gz UYMVUQNEZXHRLU-UHFFFAOYSA-N -1 3 460.939 4.475 50 0 JIAAHM Cc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccc(F)cc3)cc2)c(C)c1 ZINC000000675595 553749590 /nfs/dbraw/zinc/74/95/90/553749590.db2.gz KGEMFWCXMGPHFZ-UHFFFAOYSA-N -1 3 457.552 4.370 50 0 JIAAHM CCOC(=O)[C@@]([N-]c1ccc(OC(F)(F)F)cc1)(NC(=O)c1ccccc1)C(F)(F)F ZINC000002272102 554127614 /nfs/dbraw/zinc/12/76/14/554127614.db2.gz MBDUISGPCXSUOV-QGZVFWFLSA-N -1 3 450.335 4.249 50 0 JIAAHM CCOC(=O)[C@@]([O-])(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F ZINC000002282758 554131763 /nfs/dbraw/zinc/13/17/63/554131763.db2.gz UIEPLLCXKLWRMO-SFHVURJKSA-N -1 3 495.306 4.433 50 0 JIAAHM Cc1ccc(-n2ncc3c2nc(SCC(=O)Nc2ccc(OC(F)(F)F)cc2)[n-]c3=O)cc1C ZINC000002718018 554303130 /nfs/dbraw/zinc/30/31/30/554303130.db2.gz VHWBLXYTNUQPFY-UHFFFAOYSA-N -1 3 489.479 4.355 50 0 JIAAHM CCCN(CCC)C(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(CC)cc3)cc2c1[O-] ZINC000006181203 554515628 /nfs/dbraw/zinc/51/56/28/554515628.db2.gz YAMTZYQFZIPXMB-UHFFFAOYSA-N -1 3 469.607 4.178 50 0 JIAAHM CCCCN(CC)C(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(CC)cc3)cc2c1[O-] ZINC000006181207 554515673 /nfs/dbraw/zinc/51/56/73/554515673.db2.gz RKLREKSRYGGNMO-UHFFFAOYSA-N -1 3 469.607 4.178 50 0 JIAAHM O=C(CSc1nc2nc(-c3cccs3)cc(C(F)(F)F)c2c(=O)[n-]1)NCc1ccco1 ZINC000006498533 554546684 /nfs/dbraw/zinc/54/66/84/554546684.db2.gz IAIQEWHNKXDVFR-UHFFFAOYSA-N -1 3 466.466 4.067 50 0 JIAAHM COc1ccc([N-]S(=O)(=O)c2ccc(C)c(NC(=O)CCc3nc(-c4cccs4)no3)c2)cc1 ZINC000008745424 554648713 /nfs/dbraw/zinc/64/87/13/554648713.db2.gz QGHPVZUGYGCXCY-UHFFFAOYSA-N -1 3 498.586 4.487 50 0 JIAAHM COCCCN1C(=O)c2[nH]nc(-c3cc(Cl)c(C)cc3[O-])c2[C@@H]1c1ccc(O)c(OC)c1 ZINC000008845402 554742631 /nfs/dbraw/zinc/74/26/31/554742631.db2.gz VXWQEDLKARNINE-QFIPXVFZSA-N -1 3 457.914 4.040 50 0 JIAAHM COc1ccc(CN=Nc2nc([N-]c3ccc([N+](=O)[O-])cc3)nc(Nc3ccccc3)n2)cc1O ZINC000008872639 554769246 /nfs/dbraw/zinc/76/92/46/554769246.db2.gz QKKPHHPWCDCMJN-UHFFFAOYSA-N -1 3 472.465 4.427 50 0 JIAAHM CC(C)c1ccc(S(=O)(=O)[C@@H](C[N-]S(=O)(=O)Cc2ccc(Cl)cc2)c2cccnc2)cc1 ZINC000009007377 554860486 /nfs/dbraw/zinc/86/04/86/554860486.db2.gz SXLSHHBRCBPLGG-QHCPKHFHSA-N -1 3 493.050 4.493 50 0 JIAAHM Cc1ccc2nc([N-]C(=O)c3nc(S(=O)(=O)Cc4ccccc4)ncc3Cl)sc2c1 ZINC000009206556 554975696 /nfs/dbraw/zinc/97/56/96/554975696.db2.gz JAZFLOQHXRKKFG-UHFFFAOYSA-N -1 3 458.952 4.274 50 0 JIAAHM CCn1c(SCc2nc(=O)c3c([n-]2)sc(C)c3-c2ccc(C)cc2)nnc1N1CCOCC1 ZINC000009216808 554985292 /nfs/dbraw/zinc/98/52/92/554985292.db2.gz UHCHKVYHLAKQLU-UHFFFAOYSA-N -1 3 482.635 4.009 50 0 JIAAHM COc1ccc([C@@H](CNC(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)N2CCCCC2)cc1 ZINC000009338355 555106284 /nfs/dbraw/zinc/10/62/84/555106284.db2.gz ASQBKOAOUSHUDB-AREMUKBSSA-N -1 3 493.629 4.453 50 0 JIAAHM CCn1c2ccccc2c2nnc(SCC(=O)[N-]C3=NN=C(c4ccc(C)cc4)CS3)nc21 ZINC000009408691 555171592 /nfs/dbraw/zinc/17/15/92/555171592.db2.gz AMRLMECASOZEGO-UHFFFAOYSA-N -1 3 475.603 4.023 50 0 JIAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)N3CCCN(Cc4ccccc4)CC3)cc2)cc1 ZINC000009467992 555246558 /nfs/dbraw/zinc/24/65/58/555246558.db2.gz WIJJLHDKQXVSHJ-UHFFFAOYSA-N -1 3 493.629 4.234 50 0 JIAAHM Cc1ccccc1-n1c(=O)c2cn[n-]c2nc1SCC(=O)c1ccc(Br)cc1 ZINC000009490224 555265351 /nfs/dbraw/zinc/26/53/51/555265351.db2.gz KVDSGRQADJFVJU-UHFFFAOYSA-N -1 3 455.337 4.155 50 0 JIAAHM Cc1ccccc1-n1c(=O)c2c[n-]nc2nc1SCC(=O)c1ccc(Br)cc1 ZINC000009490224 555265353 /nfs/dbraw/zinc/26/53/53/555265353.db2.gz KVDSGRQADJFVJU-UHFFFAOYSA-N -1 3 455.337 4.155 50 0 JIAAHM Cc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)Nc2ccccc2Cl)cc1Cl ZINC000009495579 555280288 /nfs/dbraw/zinc/28/02/88/555280288.db2.gz NAXOQPVCLGPKMX-UHFFFAOYSA-N -1 3 460.346 4.455 50 0 JIAAHM Cc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)Nc2ccccc2Cl)cc1Cl ZINC000009495579 555280289 /nfs/dbraw/zinc/28/02/89/555280289.db2.gz NAXOQPVCLGPKMX-UHFFFAOYSA-N -1 3 460.346 4.455 50 0 JIAAHM O=C(CSc1nc2cc(S(=O)(=O)[N-]c3ccccc3Cl)ccc2o1)NCc1ccco1 ZINC000009516768 555308754 /nfs/dbraw/zinc/30/87/54/555308754.db2.gz XQOIISDUOQQCAM-UHFFFAOYSA-N -1 3 477.951 4.284 50 0 JIAAHM CCOc1ccccc1[C@H]1CC(c2ccccc2[N-]S(C)(=O)=O)=NN1C(=O)c1ccccc1 ZINC000009517130 555309618 /nfs/dbraw/zinc/30/96/18/555309618.db2.gz FAHRZHRIQNFFKR-HSZRJFAPSA-N -1 3 463.559 4.448 50 0 JIAAHM COc1ccc(Cl)cc1NC(=O)[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1ccccc1F ZINC000009633022 555335418 /nfs/dbraw/zinc/33/54/18/555335418.db2.gz QXROHWRSSBGSQB-IBGZPJMESA-N -1 3 462.930 4.016 50 0 JIAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCC3)cc2)cc1 ZINC000009689952 555416991 /nfs/dbraw/zinc/41/69/91/555416991.db2.gz 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CC(C)N(Cc1ccccc1)C(=O)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000020235515 555728019 /nfs/dbraw/zinc/72/80/19/555728019.db2.gz GOGLCAMKWDPFGO-JOCHJYFZSA-N -1 3 494.642 4.018 50 0 JIAAHM COc1cc(OC)cc([C@H]([N-]S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)c2nccn2C)c1 ZINC000010747673 555737260 /nfs/dbraw/zinc/73/72/60/555737260.db2.gz XRZVFAQRLOOEEN-SFHVURJKSA-N -1 3 489.903 4.177 50 0 JIAAHM COc1ccc([C@@H]([N-]S(=O)(=O)c2c(C)c(Cl)cc(C)c2Cl)c2nccn2C)cc1 ZINC000010750263 555737970 /nfs/dbraw/zinc/73/79/70/555737970.db2.gz MDJZHJGCXFDJHA-GOSISDBHSA-N -1 3 454.379 4.420 50 0 JIAAHM CC(C)Cn1c(=O)[n-]c(=O)c2c1NC(c1cccc(Cl)c1)=NC2(C(F)(F)F)C(F)(F)F ZINC000015304765 555894769 /nfs/dbraw/zinc/89/47/69/555894769.db2.gz HCRZJRGBHIRRLW-UHFFFAOYSA-N -1 3 468.785 4.038 50 0 JIAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C(=O)NC[C@H](c3ccco3)N3CCCCC3)cc2)cc1 ZINC000015477179 555910517 /nfs/dbraw/zinc/91/05/17/555910517.db2.gz UPRACXDDZBIFLL-XMMPIXPASA-N -1 3 497.617 4.436 50 0 JIAAHM CCCS(=O)(=O)N1CCCc2cc([N-]S(=O)(=O)c3ccc(OCC(C)C)cc3)ccc21 ZINC000012180463 555934914 /nfs/dbraw/zinc/93/49/14/555934914.db2.gz RCSUUFXGCVPHJW-UHFFFAOYSA-N -1 3 466.625 4.015 50 0 JIAAHM Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NC[C@H](c3ccco3)N3CCCCC3)c2)cc1F ZINC000012520978 555991898 /nfs/dbraw/zinc/99/18/98/555991898.db2.gz XBHAMRJXWBLMSP-HSZRJFAPSA-N -1 3 485.581 4.485 50 0 JIAAHM Cc1cc(S(=O)(=O)[N-]c2ccc(C(=O)NC[C@@H](c3ccco3)N3CCCCC3)cc2)ccc1F ZINC000012521195 555992618 /nfs/dbraw/zinc/99/26/18/555992618.db2.gz KOLUOIIZAYQYHK-QHCPKHFHSA-N -1 3 485.581 4.485 50 0 JIAAHM CCc1ccc(OCCOc2ccc([C@@H]3SC([N-]C(C)=O)=NN3C(C)=O)cc2Cl)cc1 ZINC000015832931 556018090 /nfs/dbraw/zinc/01/80/90/556018090.db2.gz LCXIDVUDUUZLCE-NRFANRHFSA-N -1 3 461.971 4.361 50 0 JIAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@@H](c2cc(Br)ccc2OCCOc2ccccc2C)S1 ZINC000015832958 556018400 /nfs/dbraw/zinc/01/84/00/556018400.db2.gz HYBSTCNMEHCIKW-HXUWFJFHSA-N -1 3 492.395 4.216 50 0 JIAAHM CCC[C@H](NC(=O)[C@@H](C)Sc1nc(C2CC2)nc2c1c(=O)[n-]c(=O)n2C1CC1)c1ccccc1 ZINC000023562845 556078771 /nfs/dbraw/zinc/07/87/71/556078771.db2.gz ZVUNXELOIKHKSY-KDOFPFPSSA-N -1 3 479.606 4.243 50 0 JIAAHM O=C(CN1CCC(C(=O)Nc2ccccc2[O-])CC1)N1CCC[C@@H](c2nc3ccccc3s2)C1 ZINC000012918961 556137915 /nfs/dbraw/zinc/13/79/15/556137915.db2.gz AAYKRWSQWKTMNX-LJQANCHMSA-N -1 3 478.618 4.059 50 0 JIAAHM O=C(Nc1ccc(F)cc1F)N1CCc2nc(Cc3cccc(C(F)(F)F)c3)[n-]c(=O)c2C1 ZINC000016533027 556142410 /nfs/dbraw/zinc/14/24/10/556142410.db2.gz IEJHKKKVLVIDNE-UHFFFAOYSA-N -1 3 464.394 4.248 50 0 JIAAHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)cc1C ZINC000017011363 556201087 /nfs/dbraw/zinc/20/10/87/556201087.db2.gz VUCFARPGSRFPGZ-UHFFFAOYSA-N -1 3 490.578 4.085 50 0 JIAAHM Cc1nc2ccc(S(=O)(=O)[N-]c3ccc(Nc4nc(C)cc(N(C)C)n4)cc3)cc2s1 ZINC000017013826 556203862 /nfs/dbraw/zinc/20/38/62/556203862.db2.gz YYJXSFTXQUSTJJ-UHFFFAOYSA-N -1 3 454.581 4.314 50 0 JIAAHM Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)c1 ZINC000017026576 556206558 /nfs/dbraw/zinc/20/65/58/556206558.db2.gz MQRVONLPFJFJLF-UHFFFAOYSA-N -1 3 474.579 4.385 50 0 JIAAHM Cc1nn(C)c(C)c1NC(=O)[C@@H](C)SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000025467140 556217242 /nfs/dbraw/zinc/21/72/42/556217242.db2.gz KMZJZDVJIKULTN-CQSZACIVSA-N -1 3 453.593 4.262 50 0 JIAAHM O=C(CSc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[n-]1)N1CCC(Cc2ccccc2)CC1 ZINC000017178698 556233105 /nfs/dbraw/zinc/23/31/05/556233105.db2.gz GDQYNVMXUSBYCO-UHFFFAOYSA-N -1 3 477.565 4.234 50 0 JIAAHM COc1cc([C@@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000018057181 556281188 /nfs/dbraw/zinc/28/11/88/556281188.db2.gz JMFMTIDPAFEIIF-VSKRKVRLSA-N -1 3 495.329 4.214 50 0 JIAAHM CN(Cc1ccc2c(c1)OCO2)C(=O)c1ccc(Cl)c([N-]S(=O)(=O)c2ccc(F)cc2)c1 ZINC000018156826 556295953 /nfs/dbraw/zinc/29/59/53/556295953.db2.gz MTDIEHBCKYMPKM-UHFFFAOYSA-N -1 3 476.913 4.281 50 0 JIAAHM O=C(COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1)c1ccc(F)c(F)c1 ZINC000013112847 556315639 /nfs/dbraw/zinc/31/56/39/556315639.db2.gz NKTSJWQXQPKVNZ-UHFFFAOYSA-N -1 3 479.888 4.136 50 0 JIAAHM Cc1c(C(=O)N2CCN(C)C[C@H]2c2ccccc2)sc2[n-]c(Cc3ccccc3)nc(=O)c12 ZINC000030030069 556363047 /nfs/dbraw/zinc/36/30/47/556363047.db2.gz MPTIHSLZYZJMFD-FQEVSTJZSA-N -1 3 458.587 4.013 50 0 JIAAHM COc1ccccc1N1CCN([C@@H](C(=O)[O-])c2c[nH]c3cc(NC(=O)c4ccccc4)ccc32)CC1 ZINC000032093596 556415130 /nfs/dbraw/zinc/41/51/30/556415130.db2.gz QHPISVKLGWEDSR-AREMUKBSSA-N -1 3 484.556 4.377 50 0 JIAAHM O=C(c1ccc2c(c1)CCC2)N1CCN(Cc2nc(=O)c3c(-c4cccs4)csc3[n-]2)CC1 ZINC000032736216 556477660 /nfs/dbraw/zinc/47/76/60/556477660.db2.gz AQRDHXRWHOLWHH-UHFFFAOYSA-N -1 3 476.627 4.160 50 0 JIAAHM CCCN(CCC)C(=O)c1cnc2ccc(S(=O)(=O)N(CC)c3ccc(F)cc3)cc2c1[O-] ZINC000006181379 569588549 /nfs/dbraw/zinc/58/85/49/569588549.db2.gz QOEYFPKFOOPTBP-UHFFFAOYSA-N -1 3 473.570 4.145 50 0 JIAAHM Cc1cccc(N(C)S(=O)(=O)c2ccc3ncc(C(=O)NCCC4=CCCCC4)c([O-])c3c2)c1 ZINC000006296682 569588999 /nfs/dbraw/zinc/58/89/99/569588999.db2.gz QKFYVGVBNIWPJZ-UHFFFAOYSA-N -1 3 479.602 4.282 50 0 JIAAHM CCCCN(CC)C(=O)c1cnc2ccc(S(=O)(=O)N(C)c3ccc(OCC)cc3)cc2c1[O-] ZINC000006296678 569589058 /nfs/dbraw/zinc/58/90/58/569589058.db2.gz FOWJVLZSWREOMO-UHFFFAOYSA-N -1 3 485.606 4.014 50 0 JIAAHM CCc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC([NH+]4CCCCC4)CC3)cc2C(=O)[O-])cc1 ZINC000033007340 569615406 /nfs/dbraw/zinc/61/54/06/569615406.db2.gz OGMKWRGTYMYZHQ-UHFFFAOYSA-N -1 3 471.623 4.203 50 0 JIAAHM CCN1CCN(c2ccc(NS(=O)(=O)c3ccc(C4CCCCC4)cc3)cc2C(=O)[O-])CC1 ZINC000064580580 569620390 /nfs/dbraw/zinc/62/03/90/569620390.db2.gz RANQJYBBRMZBEX-UHFFFAOYSA-N -1 3 471.623 4.375 50 0 JIAAHM Cc1noc(/C=C/c2ccc(S(=O)(=O)[N-]CCc3ccccc3)s2)c1NC(=O)C1CC1 ZINC000033306630 569622543 /nfs/dbraw/zinc/62/25/43/569622543.db2.gz AOUYQLFHQFZQMG-PKNBQFBNSA-N -1 3 457.577 4.084 50 0 JIAAHM Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCC(C)CC2)c(C)c1 ZINC000064846499 569638529 /nfs/dbraw/zinc/63/85/29/569638529.db2.gz AXSRAVAMFMRTHO-UHFFFAOYSA-N -1 3 483.634 4.032 50 0 JIAAHM CCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCCC2)cc1 ZINC000064846565 569638676 /nfs/dbraw/zinc/63/86/76/569638676.db2.gz JMDWJDOXYBKOGF-UHFFFAOYSA-N -1 3 483.634 4.122 50 0 JIAAHM CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ccc(C(=O)NC(C)C)cn3)cc2)cc1 ZINC000065063542 569656880 /nfs/dbraw/zinc/65/68/80/569656880.db2.gz PTZPUNVFRJCUHR-UHFFFAOYSA-N -1 3 482.562 4.161 50 0 JIAAHM O=C(NC1CCCC1)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000065063613 569656993 /nfs/dbraw/zinc/65/69/93/569656993.db2.gz YRIQWYLLDDOHKJ-UHFFFAOYSA-N -1 3 455.511 4.486 50 0 JIAAHM CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(Oc3ncccc3C(=O)NC3CCCC3)cc2)cc1 ZINC000065074500 569657049 /nfs/dbraw/zinc/65/70/49/569657049.db2.gz PVGQUQWWIDWNCA-UHFFFAOYSA-N -1 3 494.573 4.306 50 0 JIAAHM Cc1cc(C)c([N-]S(=O)(=O)c2cc(-c3noc(C(=O)N4CCCCC4)n3)ccc2C)c(C)c1 ZINC000065318948 569673376 /nfs/dbraw/zinc/67/33/76/569673376.db2.gz DLDHYFAMFIYJAV-UHFFFAOYSA-N -1 3 468.579 4.397 50 0 JIAAHM O=C([O-])[C@@H](CC(=O)Nc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000071285478 569696246 /nfs/dbraw/zinc/69/62/46/569696246.db2.gz XHBPPGHGTQJTAG-DEOSSOPVSA-N -1 3 457.574 4.123 50 0 JIAAHM C[C@@]1(c2cccc(NC(=O)c3cc(-c4ccc(F)cc4)nc4ccccc43)c2)NC(=O)[N-]C1=O ZINC000071937886 569699252 /nfs/dbraw/zinc/69/92/52/569699252.db2.gz BUJQNLJINZERLJ-SANMLTNESA-N -1 3 454.461 4.348 50 0 JIAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@H](c2ccc(F)cc2)C1 ZINC000072314386 569702042 /nfs/dbraw/zinc/70/20/42/569702042.db2.gz KCCUYMBQVXVUPQ-QHCPKHFHSA-N -1 3 487.578 4.127 50 0 JIAAHM COc1cc([C@H]2CC(=O)Oc3ccc4c(=O)c(-c5ccc([O-])cc5)coc4c32)cc2c1OCO2 ZINC000096221933 569739280 /nfs/dbraw/zinc/73/92/80/569739280.db2.gz RPMPZOUQNVRESS-QGZVFWFLSA-N -1 3 458.422 4.344 50 0 biogenic JIAAHM CC(C)C(=O)Nc1ccc2[nH]cc([C@H](C(=O)[O-])N3CCN(c4ccc(Cl)cc4)CC3)c2c1 ZINC000036357951 569772124 /nfs/dbraw/zinc/77/21/24/569772124.db2.gz QEAPVCCCWVCHIN-JOCHJYFZSA-N -1 3 454.958 4.364 50 0 JIAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccc(OC)cc2)cc1 ZINC000102700295 569816245 /nfs/dbraw/zinc/81/62/45/569816245.db2.gz HUIYPMWXPZQSQU-DNVJHFABSA-N -1 3 464.905 4.408 50 0 JIAAHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(O)c(OC)c2)cc1 ZINC000102722579 569817325 /nfs/dbraw/zinc/81/73/25/569817325.db2.gz NQPPPVRLHXBNOG-CCDWMCETSA-N -1 3 474.513 4.241 50 0 JIAAHM CCc1cc(=O)[n-]c(-c2cccc(NC(=O)CCCN3C(=O)c4cccc5cccc(c54)C3=O)c2)n1 ZINC000040145472 569817870 /nfs/dbraw/zinc/81/78/70/569817870.db2.gz HDSVFMHEXDANNE-UHFFFAOYSA-N -1 3 480.524 4.167 50 0 JIAAHM CCOc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccc(NC(C)=O)cc1 ZINC000102761167 569822115 /nfs/dbraw/zinc/82/21/15/569822115.db2.gz VFKHRZXLQGMXTJ-UBFVSLLYSA-N -1 3 471.513 4.095 50 0 JIAAHM NC(=O)c1ccc([C@@H]2[C@@H]3C(=O)N(c4c(Cl)cccc4Cl)C([O-])=C3ON2c2ccccc2)cc1 ZINC000102766574 569823085 /nfs/dbraw/zinc/82/30/85/569823085.db2.gz VUDBRRRYACQNPY-QKNQBKEWSA-N -1 3 482.323 4.143 50 0 JIAAHM CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)C3=C([O-])c3ccccc3)o2)cc1 ZINC000103215261 569833857 /nfs/dbraw/zinc/83/38/57/569833857.db2.gz YFXBGKAKTNERBM-ZRCGQRJVSA-N -1 3 472.419 4.253 50 0 JIAAHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[n-]c(=O)c32)cc1C ZINC000046075639 569844457 /nfs/dbraw/zinc/84/44/57/569844457.db2.gz CQSJDBXJMKLCRZ-QGZVFWFLSA-N -1 3 468.966 4.397 50 0 JIAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)cc1OC ZINC000137808504 569865297 /nfs/dbraw/zinc/86/52/97/569865297.db2.gz YNRQTQJLUDNUCN-YTFSRNRJSA-N -1 3 464.905 4.408 50 0 JIAAHM COc1cccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)c2ccsc2)c1 ZINC000170612441 569872797 /nfs/dbraw/zinc/87/27/97/569872797.db2.gz HCHMJFIKRKOLBT-OAQYLSRUSA-N -1 3 455.561 4.120 50 0 JIAAHM CN1OC[C@H](S(=O)(=O)[N-]Cc2cccc(C(F)(F)F)c2)[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000245327935 570065464 /nfs/dbraw/zinc/06/54/64/570065464.db2.gz LSZLJKYGCWTPHT-DLBZAZTESA-N -1 3 468.419 4.131 50 0 JIAAHM COc1cc2c(cc1OC)CN([C@@H]1CCN(Cc3ccc(Cl)cc3)C[C@@H]1CCC(=O)[O-])CC2 ZINC000299768739 570175483 /nfs/dbraw/zinc/17/54/83/570175483.db2.gz QADRJSDUNQEFTL-NZQKXSOJSA-N -1 3 473.013 4.471 50 0 JIAAHM COc1cc(-c2cc(=O)c3c(C)oc(C)c3c(OC)c2)cc(I)c1[O-] ZINC000001106319 194025634 /nfs/dbraw/zinc/02/56/34/194025634.db2.gz NXAGFAKZJJQHKP-UHFFFAOYSA-N -1 3 452.244 4.404 50 0 biogenic JIAAHM COC(=O)[C@@]([O-])(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F ZINC000002281162 194159084 /nfs/dbraw/zinc/15/90/84/194159084.db2.gz CUJAEOZHRRBGHS-KRWDZBQOSA-N -1 3 481.279 4.043 50 0 JIAAHM CCOc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OC2CCCC2)cc(Br)c1[O-] ZINC000004133601 194380869 /nfs/dbraw/zinc/38/08/69/194380869.db2.gz MZZBBSFHRBZEOS-QGZVFWFLSA-N -1 3 453.333 4.009 50 0 JIAAHM O=C(CC[N-]S(=O)(=O)c1cccs1)Nc1ccc(Cc2nc3ccccc3s2)cc1 ZINC000009766485 194951258 /nfs/dbraw/zinc/95/12/58/194951258.db2.gz RAFVMQMQXONFAA-UHFFFAOYSA-N -1 3 457.602 4.256 50 0 JIAAHM Cc1sc2[n-]c(CN(C)CC(=O)Nc3cccc(F)c3)nc(=O)c2c1-c1ccc(C)cc1 ZINC000009867851 195004781 /nfs/dbraw/zinc/00/47/81/195004781.db2.gz DXJQUPSRPXXGGL-UHFFFAOYSA-N -1 3 450.539 4.478 50 0 JIAAHM O=C(Nc1ccc2c(c1)OCCCO2)c1cc(S(=O)(=O)[N-]Cc2ccco2)c(Cl)cc1Cl ZINC000009913545 195022688 /nfs/dbraw/zinc/02/26/88/195022688.db2.gz ASPVWMGQRWFLOT-UHFFFAOYSA-N -1 3 497.356 4.479 50 0 JIAAHM COc1cccc(NC(=O)c2oc3ccccc3c2[N-]C(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1 ZINC000009958725 195037698 /nfs/dbraw/zinc/03/76/98/195037698.db2.gz GPJHCMKGBCEWDE-UHFFFAOYSA-N -1 3 493.541 4.196 50 0 JIAAHM CSCC[C@H]([N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1)C(=O)Nc1nc(C)c(C)s1 ZINC000012763955 195112433 /nfs/dbraw/zinc/11/24/33/195112433.db2.gz AHCJLAGBNQHMKJ-AWEZNQCLSA-N -1 3 468.453 4.105 50 0 JIAAHM COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(F)cc2)cc1)N1CCCC1 ZINC000012797643 195137179 /nfs/dbraw/zinc/13/71/79/195137179.db2.gz LEQUPSXAEPEAHR-XMMPIXPASA-N -1 3 497.592 4.202 50 0 JIAAHM O=C(NCc1ccccc1OC(F)F)c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1 ZINC000012827543 195151111 /nfs/dbraw/zinc/15/11/11/195151111.db2.gz CYDYYWKUKOXNNH-UHFFFAOYSA-N -1 3 450.438 4.158 50 0 JIAAHM O=C([O-])[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)N1CCN(Cc2ccccn2)CC1 ZINC000020735916 195212669 /nfs/dbraw/zinc/21/26/69/195212669.db2.gz XOMMEEQIOINHIF-AREMUKBSSA-N -1 3 456.546 4.085 50 0 JIAAHM O=C([O-])[C@@H](c1c[nH]c2cc(Br)ccc21)N1CCN(c2ccc(C(F)(F)F)cn2)CC1 ZINC000020722919 195206688 /nfs/dbraw/zinc/20/66/88/195206688.db2.gz XUPOHJHOIKYWFL-GOSISDBHSA-N -1 3 483.288 4.292 50 0 JIAAHM COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1oc(CSc2ccc(F)cc2)cc(=O)c1[O-] ZINC000096335863 130072101 /nfs/dbraw/zinc/07/21/01/130072101.db2.gz OBEIWJGZRRDGKQ-QGZVFWFLSA-N -1 3 460.479 4.186 50 0 JIAAHM CCOC[C@@H](O)CN(Cc1nc(=O)c2c(-c3ccccc3OC)csc2[n-]1)C1CCCCC1 ZINC000036206577 520093974 /nfs/dbraw/zinc/09/39/74/520093974.db2.gz SBIMWLHBNQQUNS-SFHVURJKSA-N -1 3 471.623 4.192 50 0 JIAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc(C3(C(=O)NCCc4ccccc4)CC3)cc2)cc1 ZINC000033274605 521211170 /nfs/dbraw/zinc/21/11/70/521211170.db2.gz NUQACISDLRYJPU-UHFFFAOYSA-N -1 3 464.587 4.277 50 0 JIAAHM CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2ncc(C(=O)N(C)C3CCCCC3)c([O-])c2c1 ZINC000006181021 521495045 /nfs/dbraw/zinc/49/50/45/521495045.db2.gz AKSISHZNHRUAEL-UHFFFAOYSA-N -1 3 481.618 4.456 50 0 JIAAHM CCOC(=O)c1cccc([N-]C(=O)c2sccc2S(=O)(=O)N(C)c2ccc(OC)cc2)c1 ZINC000048985647 521545565 /nfs/dbraw/zinc/54/55/65/521545565.db2.gz GIMKGMPIGOTLBW-UHFFFAOYSA-N -1 3 474.560 4.011 50 0 JIAAHM COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)[N-]c4ncn(Cc5cccc(F)c5)n4)c3n2)cc1 ZINC000002794407 523106803 /nfs/dbraw/zinc/10/68/03/523106803.db2.gz TZCLYVCXJHCKDT-UHFFFAOYSA-N -1 3 493.449 4.374 50 0 JIAAHM 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COc1ccc(NC(C)=O)c(NC(=O)CSc2nnc(-c3ccccc3[O-])n2-c2ccccc2)c1 ZINC000009189651 554961402 /nfs/dbraw/zinc/96/14/02/554961402.db2.gz LVNZDOFJADIYPT-UHFFFAOYSA-N -1 3 489.557 4.338 50 0 JIAAHM CC(C)(C)c1ccc(C(=O)N2CCC(c3nc4c(nnn4Cc4ccccc4F)c(=O)[n-]3)CC2)cc1 ZINC000009202138 554972757 /nfs/dbraw/zinc/97/27/57/554972757.db2.gz MOCKTIMTJBJYFW-UHFFFAOYSA-N -1 3 488.567 4.432 50 0 JIAAHM Cc1ccc(Cn2nnc3c2nc(C2CCN(C(=O)[C@@H](C)c4ccc(C)cc4)CC2)[n-]c3=O)cc1 ZINC000009250523 555023965 /nfs/dbraw/zinc/02/39/65/555023965.db2.gz ZJGPUICVCILQMK-IBGZPJMESA-N -1 3 470.577 4.102 50 0 JIAAHM O=C([O-])c1ccccc1[C@@H]1[C@H]2C(=O)N(c3ccc(Br)cc3)C(=O)C2ON1c1ccccc1 ZINC000009318633 555093710 /nfs/dbraw/zinc/09/37/10/555093710.db2.gz QPELFQUWYHBPOB-NJDAHSKKSA-N -1 3 493.313 4.198 50 0 JIAAHM COc1ccc(-c2nc(NC(=O)CC[N-]S(=O)(=O)c3ccccc3C(F)(F)F)sc2C)cc1 ZINC000009386432 555149102 /nfs/dbraw/zinc/14/91/02/555149102.db2.gz LDSQZMRJLKDJGJ-UHFFFAOYSA-N -1 3 499.536 4.453 50 0 JIAAHM COc1ccc(Cl)cc1S(=O)(=O)[N-][C@@H](C)C(=O)Nc1ccc(OCc2ccccc2)cc1 ZINC000009426990 555191654 /nfs/dbraw/zinc/19/16/54/555191654.db2.gz NKCNQDDGRRZAMM-INIZCTEOSA-N -1 3 474.966 4.233 50 0 JIAAHM CCCCCCNC(=O)c1cnc2ccc(S(=O)(=O)N3CCCC[C@H]3c3cccnc3)cc2c1[O-] ZINC000009495507 555279999 /nfs/dbraw/zinc/27/99/99/555279999.db2.gz PYRLFXNDQXXZCG-DEOSSOPVSA-N -1 3 496.633 4.149 50 0 biogenic JIAAHM Cc1c(C(=O)Nc2ccc(C)cc2C)sc2[n-]c(CSc3nnc(C4CC4)n3C)nc(=O)c12 ZINC000013164778 555366403 /nfs/dbraw/zinc/36/64/03/555366403.db2.gz AYXSBBUZHHQWKR-UHFFFAOYSA-N -1 3 480.619 4.460 50 0 JIAAHM CCN(CC)c1cc(C)nc(Nc2ccc([N-]S(=O)(=O)c3ccc(OC)c(C)c3)cc2)n1 ZINC000009572554 555369787 /nfs/dbraw/zinc/36/97/87/555369787.db2.gz BFPSOTLTTDOQOU-UHFFFAOYSA-N -1 3 455.584 4.493 50 0 JIAAHM O=C(c1cc(-c2cccs2)nn1-c1ccccc1)N1CCC([N-]S(=O)(=O)c2cccs2)CC1 ZINC000009596376 555412774 /nfs/dbraw/zinc/41/27/74/555412774.db2.gz QLOQTHMMUWNJGR-UHFFFAOYSA-N -1 3 498.655 4.245 50 0 JIAAHM CN(C)CCN(C(=O)c1cccc([N-]S(=O)(=O)c2ccc(F)cc2)c1)c1nc2ccccc2s1 ZINC000009715031 555446109 /nfs/dbraw/zinc/44/61/09/555446109.db2.gz HNKKLBVEFIGSEL-UHFFFAOYSA-N -1 3 498.605 4.445 50 0 JIAAHM CCc1ccccc1N1C[C@@H](C(=O)Nc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)CC1=O ZINC000009751876 555483169 /nfs/dbraw/zinc/48/31/69/555483169.db2.gz PPKTXOXJFYRNDR-SFHVURJKSA-N -1 3 481.549 4.181 50 0 JIAAHM CN(Cc1ccccc1N1CCCCC1)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000009792189 555510728 /nfs/dbraw/zinc/51/07/28/555510728.db2.gz KOUVJVOLNGPHRH-UHFFFAOYSA-N -1 3 462.015 4.043 50 0 JIAAHM CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1 ZINC000013760710 555612542 /nfs/dbraw/zinc/61/25/42/555612542.db2.gz RBPFEPGTRLLUKI-UHFFFAOYSA-N -1 3 454.490 4.117 50 0 in-vitro JIAAHM CCOc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[n-]n2)cc1 ZINC000013760710 555612543 /nfs/dbraw/zinc/61/25/43/555612543.db2.gz RBPFEPGTRLLUKI-UHFFFAOYSA-N -1 3 454.490 4.117 50 0 in-vitro JIAAHM O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc(-c2nnn[n-]2)cc1 ZINC000014168390 555720890 /nfs/dbraw/zinc/72/08/90/555720890.db2.gz SEJRWBSJVFPZKY-UHFFFAOYSA-N -1 3 452.396 4.390 50 0 JIAAHM O=C(Nc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)c1ccc(-c2nn[n-]n2)cc1 ZINC000014168390 555720895 /nfs/dbraw/zinc/72/08/95/555720895.db2.gz SEJRWBSJVFPZKY-UHFFFAOYSA-N -1 3 452.396 4.390 50 0 JIAAHM CSCC[C@@H]([N-]S(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCc1ccc(F)c(C)c1 ZINC000010552489 555726620 /nfs/dbraw/zinc/72/66/20/555726620.db2.gz AUROPZJYPFOCEU-QGZVFWFLSA-N -1 3 479.426 4.157 50 0 JIAAHM COc1ccc([C@H]([N-]S(=O)(=O)c2ccc(Cl)cc2C(F)(F)F)c2nccn2C)cc1 ZINC000010749951 555737942 /nfs/dbraw/zinc/73/79/42/555737942.db2.gz MWTAZSFQCAZVRW-KRWDZBQOSA-N -1 3 459.877 4.169 50 0 JIAAHM O=C(Nc1cccc2cccnc21)c1ccc(C[N-]S(=O)(=O)c2ccc(F)c(F)c2F)cc1 ZINC000014233300 555738200 /nfs/dbraw/zinc/73/82/00/555738200.db2.gz PAJGTNWWHYYATL-UHFFFAOYSA-N -1 3 471.460 4.383 50 0 JIAAHM O=C(c1cccc(S(=O)(=O)[N-]c2ccccc2F)c1)N1CCC[C@H]1c1nc2ccccc2[nH]1 ZINC000011586055 555788869 /nfs/dbraw/zinc/78/88/69/555788869.db2.gz LAECOAIPRWBSQX-QFIPXVFZSA-N -1 3 464.522 4.480 50 0 JIAAHM CCOc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccc(Cn4cncn4)cc3)ccc2C)cc1 ZINC000011644521 555793764 /nfs/dbraw/zinc/79/37/64/555793764.db2.gz NQJDDVLUJXJBCS-UHFFFAOYSA-N -1 3 491.573 4.087 50 0 JIAAHM CC(=O)[N-]C1=NN(C(C)=O)[C@H](c2ccc(OCCOc3ccc(C)cc3C)c(Cl)c2)S1 ZINC000020895967 555848529 /nfs/dbraw/zinc/84/85/29/555848529.db2.gz YEOHFJOIBVGJTN-NRFANRHFSA-N -1 3 461.971 4.416 50 0 JIAAHM Cc1ccc(N2C(=O)C[C@@H](C(=O)N(C)Cc3nc4ccsc4c(=O)[n-]3)[C@H]2c2cccs2)cc1 ZINC000022186930 555882773 /nfs/dbraw/zinc/88/27/73/555882773.db2.gz BHQVLUKOXVMKEI-IERDGZPVSA-N -1 3 478.599 4.107 50 0 JIAAHM O=C(Nc1cccc(S(=O)(=O)[N-]c2ccccc2Cl)c1)c1cc(=O)[nH]c2ccccc21 ZINC000015437316 555908729 /nfs/dbraw/zinc/90/87/29/555908729.db2.gz JHPISGKHRCOWJN-UHFFFAOYSA-N -1 3 453.907 4.235 50 0 JIAAHM O=C(NC[C@H](c1ccco1)N1CCCCC1)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1 ZINC000015477254 555910494 /nfs/dbraw/zinc/91/04/94/555910494.db2.gz LWRNUHUVQYFFFF-JOCHJYFZSA-N -1 3 471.554 4.177 50 0 JIAAHM CCOC(=O)C1CCN([C@@H](c2sc3nc(CC)nn3c2[O-])c2ccc(C(F)(F)F)cc2)CC1 ZINC000022853521 555960161 /nfs/dbraw/zinc/96/01/61/555960161.db2.gz VGARVDPVDPQFIN-QGZVFWFLSA-N -1 3 482.528 4.442 50 0 JIAAHM [O-]c1cc(N2CCOCC2)c2ccccc2c1Sc1nnc(CCCO)n1-c1ccccc1 ZINC000012377117 555965323 /nfs/dbraw/zinc/96/53/23/555965323.db2.gz VLONWMPOXWRLFZ-UHFFFAOYSA-N -1 3 462.575 4.039 50 0 JIAAHM CC(C)c1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(Cc5ccccc5)CC4)[n-]c(=O)c32)cc1 ZINC000012391198 555974282 /nfs/dbraw/zinc/97/42/82/555974282.db2.gz CZADUVMRSXEIMH-HSZRJFAPSA-N -1 3 499.615 4.417 50 0 JIAAHM CC(C)[C@@H]([N-]S(=O)(=O)c1cccs1)C(=O)Nc1ccc(-c2cn3ccsc3n2)cc1 ZINC000012547511 556024496 /nfs/dbraw/zinc/02/44/96/556024496.db2.gz YFVUSIRSJULZKG-GOSISDBHSA-N -1 3 460.606 4.066 50 0 JIAAHM CCCn1c(Cc2ccccc2)nnc1S[C@H](C)C(=O)c1ccc([N-]S(C)(=O)=O)cc1 ZINC000012548492 556026594 /nfs/dbraw/zinc/02/65/94/556026594.db2.gz ZTEDJUUJYYIRRX-MRXNPFEDSA-N -1 3 458.609 4.014 50 0 JIAAHM O=C(Nc1cccc(Br)c1)[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1 ZINC000015865802 556042210 /nfs/dbraw/zinc/04/22/10/556042210.db2.gz ILIHQRJMNKEKFH-QGZVFWFLSA-N -1 3 465.394 4.039 50 0 JIAAHM Cc1ccc(NC(=O)[C@@H](Cc2ccccc2)[N-]S(=O)(=O)c2cccs2)c(Br)c1 ZINC000015865786 556042224 /nfs/dbraw/zinc/04/22/24/556042224.db2.gz ZXAUXOQJKUOMTP-GOSISDBHSA-N -1 3 479.421 4.347 50 0 JIAAHM CCCCc1nnc([N-]C(=O)c2ccc3c(c2)C(=O)N(c2ccc(OCC)cc2)C3=O)s1 ZINC000023358294 556048450 /nfs/dbraw/zinc/04/84/50/556048450.db2.gz WCZUJGPHOXCLAN-UHFFFAOYSA-N -1 3 450.520 4.332 50 0 JIAAHM CCN(Cc1nc(=O)c2c(-c3ccc(F)cc3)csc2[n-]1)C[C@@H]1COc2ccccc2O1 ZINC000024771853 556153870 /nfs/dbraw/zinc/15/38/70/556153870.db2.gz DSZLIQQBGWCMQM-QGZVFWFLSA-N -1 3 451.523 4.453 50 0 JIAAHM COC(=O)CCCCCNC(=O)[C@H](C)SCc1nc(=O)c2c(-c3ccccc3)csc2[n-]1 ZINC000024987495 556170033 /nfs/dbraw/zinc/17/00/33/556170033.db2.gz MPBDPTLFQNXBNJ-HNNXBMFYSA-N -1 3 473.620 4.123 50 0 JIAAHM Cc1nn(-c2ccc(Nc3ccc([N-]S(=O)(=O)c4ccc(F)cc4)cc3)nn2)c(C)c1C ZINC000013010089 556201928 /nfs/dbraw/zinc/20/19/28/556201928.db2.gz FGSFIPKVRWOZIL-UHFFFAOYSA-N -1 3 452.515 4.271 50 0 JIAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000017051011 556211916 /nfs/dbraw/zinc/21/19/16/556211916.db2.gz NHMKNDRIWWYGDF-UHFFFAOYSA-N -1 3 460.552 4.076 50 0 JIAAHM Cc1c([O-])ccc2c(COC(=O)c3ccc(OCC(=O)N4[C@H](C)CCC[C@H]4C)cc3)cc(=O)oc12 ZINC000013030263 556225369 /nfs/dbraw/zinc/22/53/69/556225369.db2.gz YVSRTECOWNRLGL-IAGOWNOFSA-N -1 3 479.529 4.332 50 0 JIAAHM CCOC(=O)c1sc2[n-]c([C@H](C)N3CCC[C@@H]3c3ccc4c(c3)OCCO4)nc(=O)c2c1C ZINC000013031622 556228639 /nfs/dbraw/zinc/22/86/39/556228639.db2.gz YOVLJMZLQGOPIE-GOEBONIOSA-N -1 3 469.563 4.139 50 0 JIAAHM CCc1ccc([C@H](CNC(=O)c2cccc(S(=O)(=O)[N-]c3ccccc3OC)c2)N(C)C)cc1 ZINC000018017135 556276758 /nfs/dbraw/zinc/27/67/58/556276758.db2.gz WEBRAEPSXNKFBQ-DEOSSOPVSA-N -1 3 481.618 4.091 50 0 JIAAHM C[C@H](NC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2F)cc1)c1ccc(-n2ccnc2)cc1 ZINC000018048737 556280721 /nfs/dbraw/zinc/28/07/21/556280721.db2.gz LJADNNHLTDWCNC-KRWDZBQOSA-N -1 3 464.522 4.303 50 0 JIAAHM CCOc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCO[C@@H](c4ccccc4)C3)c2)cc1 ZINC000027900043 556309555 /nfs/dbraw/zinc/30/95/55/556309555.db2.gz NQWZNJKBENTROB-RUZDIDTESA-N -1 3 480.586 4.408 50 0 JIAAHM Cc1sc2[nH]c([C@@H](C)Sc3nc4c(cnn4-c4ccccc4)c(=O)[n-]3)nc(=O)c2c1C ZINC000032668002 556467265 /nfs/dbraw/zinc/46/72/65/556467265.db2.gz VSAXWNMIRXBVKK-GFCCVEGCSA-N -1 3 450.549 4.289 50 0 JIAAHM CCOC(=O)c1ccc(S(=O)(=O)[N-][C@@H]2CCC[C@@H](C(F)(F)F)C2)c(Br)c1 ZINC000032770751 556489687 /nfs/dbraw/zinc/48/96/87/556489687.db2.gz MHXQOPVIRRWWCA-VXGBXAGGSA-N -1 3 458.296 4.025 50 0 JIAAHM O=C(NC1CCN(Cc2ccccc2)CC1)c1ccccc1[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000034871511 563117126 /nfs/dbraw/zinc/11/71/26/563117126.db2.gz RUHIRNJNFHGAHC-UHFFFAOYSA-N -1 3 485.556 4.160 50 0 JIAAHM CCN(c1ccccc1)S(=O)(=O)c1ccc2ncc(C(=O)NCc3ccccc3Cl)c([O-])c2c1 ZINC000006296469 569588861 /nfs/dbraw/zinc/58/88/61/569588861.db2.gz AZZNYTBINCXDSS-UHFFFAOYSA-N -1 3 495.988 4.327 50 0 JIAAHM CCN(c1cccc(C)c1)S(=O)(=O)c1ccc2ncc(C(=O)NCc3ccc(F)cc3)c([O-])c2c1 ZINC000006296521 569588926 /nfs/dbraw/zinc/58/89/26/569588926.db2.gz VHDGOGWECLOLEW-UHFFFAOYSA-N -1 3 493.560 4.121 50 0 JIAAHM Cc1cc(C)c([N-]S(=O)(=O)c2cc(CN3C(=O)[C@@H]4CCCC[C@H]4C3=O)ccc2C)c(C)c1 ZINC000032975652 569606289 /nfs/dbraw/zinc/60/62/89/569606289.db2.gz XJTRXKJZWNBJSW-NHCUHLMSSA-N -1 3 454.592 4.396 50 0 JIAAHM COc1ccc(Br)cc1S(=O)(=O)[N-][C@H](c1nc2ccccc2n1C)c1ccccc1 ZINC000062580289 569611686 /nfs/dbraw/zinc/61/16/86/569611686.db2.gz UOZZGSGFMDFSMI-NRFANRHFSA-N -1 3 486.391 4.412 50 0 JIAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CC[NH+](C4CCCCC4)CC3)c(C(=O)[O-])c2)c(C)c1 ZINC000064580608 569620590 /nfs/dbraw/zinc/62/05/90/569620590.db2.gz TTXQUSQVPWEISH-UHFFFAOYSA-N -1 3 471.623 4.257 50 0 JIAAHM CC(C)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCCCC2)cc1 ZINC000064846419 569638584 /nfs/dbraw/zinc/63/85/84/569638584.db2.gz CKCLLFLWFWNJOT-UHFFFAOYSA-N -1 3 483.634 4.293 50 0 JIAAHM CCNC(=O)c1cccnc1Oc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCCC3)cc1 ZINC000065074610 569657222 /nfs/dbraw/zinc/65/72/22/569657222.db2.gz IIZYKENKKKEEIE-UHFFFAOYSA-N -1 3 451.548 4.303 50 0 JIAAHM Cc1nc(-c2csc(S(=O)(=O)[N-][C@@H](C)Cc3ccco3)c2)sc1C(=O)N1CCCCC1 ZINC000065117163 569667048 /nfs/dbraw/zinc/66/70/48/569667048.db2.gz QBWINWVYEAFOSJ-AWEZNQCLSA-N -1 3 479.649 4.309 50 0 JIAAHM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(C)cc3Cl)cn2C)sc1C(=O)N1CCCC1 ZINC000065137413 569668220 /nfs/dbraw/zinc/66/82/20/569668220.db2.gz XZUCWQCNHNFXEL-UHFFFAOYSA-N -1 3 479.027 4.456 50 0 JIAAHM Cc1ccc(-c2noc(C(=O)N3CCCCCC3)n2)cc1S(=O)(=O)[N-]c1cc(F)ccc1F ZINC000065319063 569673527 /nfs/dbraw/zinc/67/35/27/569673527.db2.gz FKERKGBLPBKMPR-UHFFFAOYSA-N -1 3 476.505 4.140 50 0 JIAAHM Cc1c2c(ccc1Cl)[C@]1(C(=O)N2)C(=C([O-])c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2CCCN21 ZINC000035363838 569682588 /nfs/dbraw/zinc/68/25/88/569682588.db2.gz JULHDFHSZSSNEU-KQCYOHNVSA-N -1 3 487.943 4.256 50 0 biogenic JIAAHM CCS(=O)(=O)[N-]c1ccccc1C1=NN(S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2F)C1 ZINC000072314536 569701982 /nfs/dbraw/zinc/70/19/82/569701982.db2.gz WFBIDEKIMDWAPU-HSZRJFAPSA-N -1 3 487.578 4.127 50 0 JIAAHM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3cc(OC)c(OC)cc3OC)ccc2C)cc1 ZINC000089651322 569719393 /nfs/dbraw/zinc/71/93/93/569719393.db2.gz QWKNJKOXOHIYGW-UHFFFAOYSA-N -1 3 486.546 4.083 50 0 JIAAHM CC[C@H](C)N(Cc1cc([N-]S(=O)(=O)c2ccc(OC)cc2)ccc1N(C)C)C(=O)C(C)C ZINC000035943898 569731623 /nfs/dbraw/zinc/73/16/23/569731623.db2.gz NYWVQLQQCXQTDC-SFHVURJKSA-N -1 3 461.628 4.345 50 0 JIAAHM CC1(C)C[C@H](n2[n-]c(=O)c3c2NC(=O)CS[C@@H]3c2cccc(Br)c2)CCO1 ZINC000096117365 569735826 /nfs/dbraw/zinc/73/58/26/569735826.db2.gz VSTPKGBYSHFQLM-CZUORRHYSA-N -1 3 452.374 4.256 50 0 JIAAHM CC1=Nc2c(c(=O)[n-]n2[C@H]2CCOC(C)(C)C2)[C@@H](c2cc3cccc4c3n(c2=O)CCC4)S1 ZINC000096117030 569735574 /nfs/dbraw/zinc/73/55/74/569735574.db2.gz NSTARALUXYCZIA-LAUBAEHRSA-N -1 3 464.591 4.454 50 0 JIAAHM COc1ccc2cc([C@@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc([O-])cc6)coc5c43)c(=O)n(C)c2c1 ZINC000096222747 569739568 /nfs/dbraw/zinc/73/95/68/569739568.db2.gz ADQCZJFHDTXFLW-FQEVSTJZSA-N -1 3 495.487 4.467 50 0 biogenic JIAAHM CC(C)C(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])N1CCN(Cc2cccc(Cl)c2)CC1 ZINC000036359678 569772473 /nfs/dbraw/zinc/77/24/73/569772473.db2.gz HTYDICKDNDACSX-QHCPKHFHSA-N -1 3 468.985 4.359 50 0 JIAAHM COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)c1 ZINC000102724628 569817483 /nfs/dbraw/zinc/81/74/83/569817483.db2.gz ZWXHENJJFBRMMR-YTFSRNRJSA-N -1 3 464.905 4.408 50 0 JIAAHM CCc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(NC(C)=O)cc2)cc1 ZINC000102759902 569821894 /nfs/dbraw/zinc/82/18/94/569821894.db2.gz JUHQTEMNFGERIA-CCDWMCETSA-N -1 3 455.514 4.259 50 0 JIAAHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(SCc4ccccc4Cl)[n-]c(=O)c32)cc1 ZINC000046075023 569843782 /nfs/dbraw/zinc/84/37/82/569843782.db2.gz FVNKXUIHYYRONB-OAHLLOKOSA-N -1 3 454.939 4.089 50 0 JIAAHM Cc1ccccc1NC(=O)C1CC(=O)Nc2nc(SCc3cccc(Cl)c3)[n-]c(=O)c21 ZINC000046075085 569843963 /nfs/dbraw/zinc/84/39/63/569843963.db2.gz KDYLKGGCSVTNFZ-HNNXBMFYSA-N -1 3 454.939 4.089 50 0 JIAAHM CCc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(OC)c(OC)cc2OC)cc1 ZINC000137962836 569865503 /nfs/dbraw/zinc/86/55/03/569865503.db2.gz FKTACQKFCWTYRG-KKUQBAQOSA-N -1 3 488.540 4.326 50 0 JIAAHM COc1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000137953861 569865547 /nfs/dbraw/zinc/86/55/47/569865547.db2.gz IDSGBPNADCNRLW-YZUZCNPQSA-N -1 3 494.931 4.417 50 0 JIAAHM Cc1ccc([C@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2S(=O)(=O)c2ccc(F)cc2)cc1 ZINC000225517424 570001788 /nfs/dbraw/zinc/00/17/88/570001788.db2.gz UWXJUDZZTMWAHJ-HSZRJFAPSA-N -1 3 487.578 4.046 50 0 JIAAHM CCc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccc(OC)c(OC)c2OC)cc1 ZINC000230053332 570044081 /nfs/dbraw/zinc/04/40/81/570044081.db2.gz UFYYXMOISBUMNI-PPJWLVRDSA-N -1 3 488.540 4.326 50 0 JIAAHM COC(=O)c1cc(C)sc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2C1CCCCC1 ZINC000240122532 570052923 /nfs/dbraw/zinc/05/29/23/570052923.db2.gz WBVKHQKSXSTCGO-VAMGGRTRSA-N -1 3 454.548 4.102 50 0 JIAAHM CCSc1nnc2c(n1)O[C@]1([N-]c3ccccc3-2)C(=O)Nc2ccc(Br)cc21 ZINC000000993570 193999224 /nfs/dbraw/zinc/99/92/24/193999224.db2.gz POUAHLOWUPJUPS-IBGZPJMESA-N -1 3 456.325 4.023 50 0 biogenic JIAAHM COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3ccccc3SC)cc2)cc1 ZINC000001063558 194013044 /nfs/dbraw/zinc/01/30/44/194013044.db2.gz ZSKHQHZINDRFNH-UHFFFAOYSA-N -1 3 458.561 4.235 50 0 JIAAHM COc1ccc(NC(=O)Cc2ccc3c(c2)OCCO3)cc1S(=O)(=O)[N-]c1ccccc1Cl ZINC000009439027 194784503 /nfs/dbraw/zinc/78/45/03/194784503.db2.gz JIOTZCMIKONCLJ-UHFFFAOYSA-N -1 3 488.949 4.102 50 0 JIAAHM Cc1ccc(Br)c([N-]S(=O)(=O)c2cccc(C(=O)N(C)Cc3ccco3)c2)c1 ZINC000012605053 195050083 /nfs/dbraw/zinc/05/00/83/195050083.db2.gz AKVNEUQBRZDPGT-UHFFFAOYSA-N -1 3 463.353 4.424 50 0 JIAAHM COc1ccccc1[C@@H](CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1)N1CCCC1 ZINC000012604972 195050163 /nfs/dbraw/zinc/05/01/63/195050163.db2.gz FWZAGTZIPZPTCU-RUZDIDTESA-N -1 3 493.629 4.371 50 0 JIAAHM CCCSc1nsc([N-]C(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)n1 ZINC000012632982 195065105 /nfs/dbraw/zinc/06/51/05/195065105.db2.gz OGRKRZHGSLLDOT-UHFFFAOYSA-N -1 3 461.034 4.121 50 0 JIAAHM COc1cc([C@@H]2N[C@H](C(=O)[O-])Cc3c4cc(OCc5ccccc5)ccc4[nH]c32)cc(OC)c1OC ZINC000012660530 195080283 /nfs/dbraw/zinc/08/02/83/195080283.db2.gz VRKRWENUJHICRF-DHLKQENFSA-N -1 3 488.540 4.461 50 0 biogenic JIAAHM Cc1ccc(-c2cc([N-]C(=O)CN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)on2)cc1 ZINC000012681414 195084439 /nfs/dbraw/zinc/08/44/39/195084439.db2.gz AKHJREMMVLPWGS-UHFFFAOYSA-N -1 3 466.497 4.084 50 0 JIAAHM C[C@]1(CSc2ccccc2C(=O)Nc2ccc(OCc3ccccc3)cc2)NC(=O)[N-]C1=O ZINC000012753704 195107399 /nfs/dbraw/zinc/10/73/99/195107399.db2.gz ZSALBURITUCXFZ-RUZDIDTESA-N -1 3 461.543 4.208 50 0 JIAAHM Cc1cccc(NC(=O)CN(C)Cc2nc(=O)c3c(-c4ccc(F)cc4)csc3[n-]2)c1C ZINC000012761608 195110986 /nfs/dbraw/zinc/11/09/86/195110986.db2.gz NYXKFQYMYVHFFY-UHFFFAOYSA-N -1 3 450.539 4.478 50 0 JIAAHM Cc1ccc(NC(=O)CN(C)C(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2)cc1 ZINC000012788004 195129446 /nfs/dbraw/zinc/12/94/46/195129446.db2.gz UWWHLAZJQPEFBJ-UHFFFAOYSA-N -1 3 471.966 4.160 50 0 JIAAHM COc1ccc(-c2cc(NC(=O)c3ccccc3SC[C@]3(C)NC(=O)[N-]C3=O)ccc2OC)cc1 ZINC000012793041 195133533 /nfs/dbraw/zinc/13/35/33/195133533.db2.gz IOAOSDAVXMBNFF-SANMLTNESA-N -1 3 491.569 4.313 50 0 JIAAHM O=C([O-])[C@@H](c1c[nH]c2cc(OCc3ccccc3)ccc21)N1CCN(Cc2cccnc2)CC1 ZINC000020714696 195205833 /nfs/dbraw/zinc/20/58/33/195205833.db2.gz MPYABNUDSSMYMF-AREMUKBSSA-N -1 3 456.546 4.085 50 0 JIAAHM COc1cc(Cl)c([N-]S(=O)(=O)c2cc(-c3n[nH]c(=O)c4c3CCCC4)ccc2C)c(OC)c1 ZINC000020893900 195238643 /nfs/dbraw/zinc/23/86/43/195238643.db2.gz XLBVOFGEFNLARM-UHFFFAOYSA-N -1 3 489.981 4.096 50 0 JIAAHM COc1ccc(OCCOc2ccc(Cl)c(C)c2)c([C@H]2SC([N-]C(C)=O)=NN2C(C)=O)c1 ZINC000020896438 195240107 /nfs/dbraw/zinc/24/01/07/195240107.db2.gz QZDHFAASXWYGLW-OAQYLSRUSA-N -1 3 477.970 4.116 50 0 JIAAHM COc1cc(CNCc2c(C)n(Cc3cccc(F)c3)c(C)c2C(=O)[O-])cc(OC)c1OC ZINC000021024360 195268727 /nfs/dbraw/zinc/26/87/27/195268727.db2.gz USHLSOXDAHEUNI-UHFFFAOYSA-N -1 3 456.514 4.306 50 0 JIAAHM Cc1ccc(S(=O)(=O)C2(C(=O)Nc3ccc([O-])c(NC(=O)C(F)(F)F)c3)CCCC2)cc1C ZINC000062566398 195421797 /nfs/dbraw/zinc/42/17/97/195421797.db2.gz IKRQYBFXKMXXQF-UHFFFAOYSA-N -1 3 484.496 4.235 50 0 JIAAHM COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1oc(CSc2ccc(F)cc2F)cc(=O)c1[O-] ZINC000096335885 130072244 /nfs/dbraw/zinc/07/22/44/130072244.db2.gz NZCKPZXQAHHDRC-OAHLLOKOSA-N -1 3 478.469 4.325 50 0 JIAAHM CC(=O)c1ccc(-c2ccc([C@@H]3NC(=O)N[C@](O)(C(F)(F)F)C3=C([O-])c3ccccc3)o2)cc1 ZINC000027755440 518297577 /nfs/dbraw/zinc/29/75/77/518297577.db2.gz YFXBGKAKTNERBM-SXWKCWPCSA-N -1 3 472.419 4.253 50 0 JIAAHM CC(C)NC(=O)c1ccc(-c2nc3cc([N-]S(=O)(=O)Cc4ccccc4)ccc3n2C)cc1 ZINC000033277055 519716307 /nfs/dbraw/zinc/71/63/07/519716307.db2.gz NIWKSVVJDZXMHY-UHFFFAOYSA-N -1 3 462.575 4.320 50 0 JIAAHM CC(C)NC(=O)c1ccc(-c2nc3cc([N-]S(=O)(=O)Cc4cccc(F)c4)ccc3n2C)cc1 ZINC000033277066 519716375 /nfs/dbraw/zinc/71/63/75/519716375.db2.gz WLEJJQGCHGNZDZ-UHFFFAOYSA-N -1 3 480.565 4.460 50 0 JIAAHM CCOC[C@@H](O)CN(Cc1nc(=O)c2c(-c3ccccc3Cl)csc2[n-]1)CC(C)C ZINC000036205431 520094355 /nfs/dbraw/zinc/09/43/55/520094355.db2.gz LWGVONSQUQYDBC-HNNXBMFYSA-N -1 3 450.004 4.160 50 0 JIAAHM CCOc1ccc(-n2c(=O)c3c[n-]nc3nc2SCc2nc(-c3ccc(C)cc3)no2)cc1 ZINC000033292218 520831098 /nfs/dbraw/zinc/83/10/98/520831098.db2.gz IFTBVMMTALMTGQ-UHFFFAOYSA-N -1 3 460.519 4.158 50 0 JIAAHM CCOc1ccc(-n2c(=O)c3cn[n-]c3nc2SCc2nc(-c3ccc(C)cc3)no2)cc1 ZINC000033292218 520831101 /nfs/dbraw/zinc/83/11/01/520831101.db2.gz IFTBVMMTALMTGQ-UHFFFAOYSA-N -1 3 460.519 4.158 50 0 JIAAHM CCOc1ccc(-n2c(=O)c3c[n-]nc3nc2SCc2nc(-c3cccc(C)c3)no2)cc1 ZINC000033292217 520831376 /nfs/dbraw/zinc/83/13/76/520831376.db2.gz QOIYDFVMZVZWEQ-UHFFFAOYSA-N -1 3 460.519 4.158 50 0 JIAAHM CCOc1ccc(-n2c(=O)c3cn[n-]c3nc2SCc2nc(-c3cccc(C)c3)no2)cc1 ZINC000033292217 520831384 /nfs/dbraw/zinc/83/13/84/520831384.db2.gz QOIYDFVMZVZWEQ-UHFFFAOYSA-N -1 3 460.519 4.158 50 0 JIAAHM CCOc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)CCCN3S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000008608721 521211031 /nfs/dbraw/zinc/21/10/31/521211031.db2.gz GXHDQWHSDNSNBP-UHFFFAOYSA-N -1 3 486.615 4.336 50 0 aggregator JIAAHM CCOC(=O)c1ccccc1NC(=O)CSc1nnc([N-]C(=O)c2cc(C)cs2)s1 ZINC000042379262 521550898 /nfs/dbraw/zinc/55/08/98/521550898.db2.gz GFYFWYPTESLQLY-UHFFFAOYSA-N -1 3 462.578 4.068 50 0 JIAAHM CCCn1c(=O)[n-]nc1S[C@H](C)C(=O)Nc1ccc(Cc2nc3ccccc3s2)cc1 ZINC000016684994 521615772 /nfs/dbraw/zinc/61/57/72/521615772.db2.gz RPVPVVHRUVBHHX-CQSZACIVSA-N -1 3 453.593 4.301 50 0 JIAAHM COC(=O)c1cccc(NC(=O)N2CCC(c3nnc(C(=O)[N-]c4ccccc4F)s3)CC2)c1 ZINC000033273144 522227079 /nfs/dbraw/zinc/22/70/79/522227079.db2.gz DNJOYDFMEFHQOF-UHFFFAOYSA-N -1 3 483.525 4.128 50 0 JIAAHM CCc1nn2c(c1-c1ccc(C)c(S(=O)(=O)[N-]c3ccc(F)cc3Cl)c1)NC(=O)CCC2=O ZINC000033276688 522706004 /nfs/dbraw/zinc/70/60/04/522706004.db2.gz BWHFMAFEXDMQLB-UHFFFAOYSA-N -1 3 490.944 4.387 50 0 JIAAHM COc1cc(NC(C)=O)c(Cl)cc1C(=O)[N-]c1nnc([C@@H]2CC(=O)N(c3ccc(C)cc3)C2)s1 ZINC000020367566 522736759 /nfs/dbraw/zinc/73/67/59/522736759.db2.gz DOKDAHAPYWXVEA-CQSZACIVSA-N -1 3 499.980 4.240 50 0 JIAAHM CCc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccc(F)c(F)c3)s2)cc1 ZINC000064941351 524011724 /nfs/dbraw/zinc/01/17/24/524011724.db2.gz NUQDHWWNGZMAGP-SFHVURJKSA-N -1 3 478.546 4.157 50 0 JIAAHM CCc1ccc(S(=O)(=O)N2CCC[C@@H]2c2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)cc1 ZINC000064941556 524011793 /nfs/dbraw/zinc/01/17/93/524011793.db2.gz CWHHKJLJEMBAFU-GOSISDBHSA-N -1 3 478.546 4.157 50 0 JIAAHM CCc1ccc(S(=O)(=O)N2CCC[C@H]2c2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)cc1 ZINC000064941557 524011956 /nfs/dbraw/zinc/01/19/56/524011956.db2.gz CWHHKJLJEMBAFU-SFHVURJKSA-N -1 3 478.546 4.157 50 0 JIAAHM CCc1cccc(C)c1NC(=O)[C@H]([N-]S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)c1ccccc1 ZINC000008598817 524065634 /nfs/dbraw/zinc/06/56/34/524065634.db2.gz BUOAAXIOQQXYJF-RUZDIDTESA-N -1 3 477.586 4.100 50 0 JIAAHM Cc1cc(C)c(S(=O)(=O)N2CCC(c3nnc(C(=O)[N-]c4ccccc4F)s3)CC2)c(C)c1 ZINC000033114179 524315713 /nfs/dbraw/zinc/31/57/13/524315713.db2.gz RKHCQHATFIWVJM-UHFFFAOYSA-N -1 3 488.610 4.423 50 0 JIAAHM COc1ccccc1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccccc2)c1 ZINC000018076719 524435451 /nfs/dbraw/zinc/43/54/51/524435451.db2.gz VIBWDNWJEPURJB-UHFFFAOYSA-N -1 3 458.967 4.099 50 0 JIAAHM Cc1ccc(F)cc1S(=O)(=O)N1CCC(c2nnc(C(=O)[N-]c3ccc(F)cc3F)s2)CC1 ZINC000033273330 524869516 /nfs/dbraw/zinc/86/95/16/524869516.db2.gz STMWJECEXACYPP-UHFFFAOYSA-N -1 3 496.536 4.084 50 0 JIAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CCC[C@H](C[NH+]4CCCC4)C3)c(C(=O)[O-])c2)c(C)c1 ZINC000033253738 525607492 /nfs/dbraw/zinc/60/74/92/525607492.db2.gz PNUKAYSTVNAOMD-HXUWFJFHSA-N -1 3 471.623 4.115 50 0 JIAAHM COc1ccc2nc([N-]C(=O)c3nc(S(=O)(=O)Cc4ccc(C)cc4)ncc3Cl)sc2c1 ZINC000008613834 525674381 /nfs/dbraw/zinc/67/43/81/525674381.db2.gz GWIKAAHLVJNAMY-UHFFFAOYSA-N -1 3 488.978 4.283 50 0 JIAAHM Cc1ccc(-c2csc3[n-]c(CN4CCN(Cc5ccc6c(c5)OCO6)CC4)nc(=O)c23)s1 ZINC000022785672 525785391 /nfs/dbraw/zinc/78/53/91/525785391.db2.gz LEHSWGNAPKWJHK-UHFFFAOYSA-N -1 3 480.615 4.068 50 0 JIAAHM Cc1csc(-c2cc(S(=O)(=O)[N-]c3cc(Cl)ccc3F)cn2CC(=O)N2CCCC2)n1 ZINC000033307591 526301388 /nfs/dbraw/zinc/30/13/88/526301388.db2.gz WFWNRAMUCUKNEK-UHFFFAOYSA-N -1 3 482.990 4.136 50 0 JIAAHM O=C([N-]c1c2ccccc2oc1C(=O)N1CCOCC1)c1ccc(COc2ccc(F)cc2)o1 ZINC000018948175 527094346 /nfs/dbraw/zinc/09/43/46/527094346.db2.gz JTUPMHNHISBKIM-UHFFFAOYSA-N -1 3 464.449 4.469 50 0 JIAAHM O=c1nc(CN2CCN(Cc3ccc4c(c3)CCO4)CC2)[n-]c2scc(-c3ccc(F)cc3)c21 ZINC000022789401 527438909 /nfs/dbraw/zinc/43/89/09/527438909.db2.gz SILHCPSYXRTFFW-UHFFFAOYSA-N -1 3 476.577 4.043 50 0 JIAAHM COC(=O)C[C@@H](c1ccc2c(c1)OCO2)c1oc(CSc2ccc(F)cc2)cc(=O)c1[O-] ZINC000096335869 536313324 /nfs/dbraw/zinc/31/33/24/536313324.db2.gz MXJBWUVNAQXDAY-KRWDZBQOSA-N -1 3 458.463 4.201 50 0 JIAAHM CCOC(=O)[C@@]([N-]c1cccc(C(F)(F)F)c1)(NS(=O)(=O)c1ccc(C)cc1)C(F)(F)F ZINC000002207896 554093473 /nfs/dbraw/zinc/09/34/73/554093473.db2.gz YFDQNDZFCYFUFH-QGZVFWFLSA-N -1 3 484.418 4.226 50 0 JIAAHM CCOC(=O)[C@]([O-])(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)cc1)C(F)(F)F ZINC000002282759 554131679 /nfs/dbraw/zinc/13/16/79/554131679.db2.gz UIEPLLCXKLWRMO-GOSISDBHSA-N -1 3 495.306 4.433 50 0 JIAAHM C[C@H]1CCCN(S(=O)(=O)c2ccc(C(=O)[N-]c3nnc(-c4ccccc4Cl)o3)cc2)C1 ZINC000002723421 554308764 /nfs/dbraw/zinc/30/87/64/554308764.db2.gz NHYJSKJPUUTARH-AWEZNQCLSA-N -1 3 460.943 4.063 50 0 JIAAHM 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4.048 50 0 JIAAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(N3CC[NH+](C4CCCCC4)CC3)cc2C(=O)[O-])cc1C ZINC000058058499 569601999 /nfs/dbraw/zinc/60/19/99/569601999.db2.gz QSTWCCUMZGGNHW-UHFFFAOYSA-N -1 3 471.623 4.257 50 0 JIAAHM Cc1cc(C)c(S(=O)(=O)[N-]c2ccc(Nc3cc(C)nc(N4CCOCC4)n3)cc2)c(C)c1 ZINC000064802155 569631908 /nfs/dbraw/zinc/63/19/08/569631908.db2.gz IAMIELIJCKWPNM-UHFFFAOYSA-N -1 3 467.595 4.091 50 0 JIAAHM CC(C)c1ccc(CN2CCN(c3ccc([N-]S(=O)(=O)c4ccc(F)cc4)cn3)CC2)cc1 ZINC000034682156 569643841 /nfs/dbraw/zinc/64/38/41/569643841.db2.gz MYWZFVNXTDUPPU-UHFFFAOYSA-N -1 3 468.598 4.467 50 0 JIAAHM COc1cc(Cl)c([N-]S(=O)(=O)c2ccc3c(c2)C(C)(C)CN3C(=O)C(C)C)c(OC)c1 ZINC000065021141 569648390 /nfs/dbraw/zinc/64/83/90/569648390.db2.gz KZXVEGWZABSLHP-UHFFFAOYSA-N -1 3 466.987 4.438 50 0 JIAAHM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccccc3Cl)c(C)n2C)sc1C(=O)N1CCCC1 ZINC000065036511 569653545 /nfs/dbraw/zinc/65/35/45/569653545.db2.gz HUXZUUDCMJEERY-UHFFFAOYSA-N -1 3 479.027 4.456 50 0 JIAAHM 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O=C(c1[n-]n(-c2ccccc2)c2c(O)n(-c3ccc(Br)cc3)c(=O)c1-2)c1ccccc1 ZINC000095396961 569723149 /nfs/dbraw/zinc/72/31/49/569723149.db2.gz BYRVROBEZIBBDY-CTNGQTDRSA-N -1 3 474.314 4.066 50 0 JIAAHM COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(=O)COc1cc([O-])c2c(c1)OC(C)(C)CC2=O ZINC000096220852 569738353 /nfs/dbraw/zinc/73/83/53/569738353.db2.gz XHJQUBAYFUHNFJ-IBGZPJMESA-N -1 3 464.518 4.199 50 0 biogenic JIAAHM COc1ccc2cc([C@H]3CC(=O)Oc4ccc5c(=O)c(-c6ccc([O-])cc6)coc5c43)c(=O)n(C)c2c1 ZINC000096222749 569739702 /nfs/dbraw/zinc/73/97/02/569739702.db2.gz ADQCZJFHDTXFLW-HXUWFJFHSA-N -1 3 495.487 4.467 50 0 biogenic JIAAHM COc1cc([C@@H]2[C@@H]3C(=O)N(c4ccccc4C(F)(F)F)C([O-])=C3ON2c2ccccc2)ccc1O ZINC000100577943 569765199 /nfs/dbraw/zinc/76/51/99/569765199.db2.gz CKZAHMJDNFJSRR-BDTNDASRSA-N -1 3 484.430 4.471 50 0 JIAAHM COc1ccc(OC)c([C@@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)c1 ZINC000101030913 569780174 /nfs/dbraw/zinc/78/01/74/569780174.db2.gz ZWXHENJJFBRMMR-ZRBLBEILSA-N -1 3 464.905 4.408 50 0 JIAAHM COc1ccc(CN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1S(=O)(=O)[N-]c1ccc(C)cc1Cl ZINC000102290022 569812020 /nfs/dbraw/zinc/81/20/20/569812020.db2.gz YYHDFAZCGFWOLP-IAGOWNOFSA-N -1 3 476.982 4.133 50 0 JIAAHM CCc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2)N(C)C)cc1 ZINC000039975681 569812684 /nfs/dbraw/zinc/81/26/84/569812684.db2.gz MLNAQZOQWBRSKH-VWLOTQADSA-N -1 3 481.618 4.091 50 0 JIAAHM CS(=O)(=O)[N-]c1cc(NC(=O)c2cc(-c3cccs3)nn2-c2ccccc2)ccc1F ZINC000040050921 569814978 /nfs/dbraw/zinc/81/49/78/569814978.db2.gz MXKWDWVDIVHBEG-UHFFFAOYSA-N -1 3 456.524 4.364 50 0 JIAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4cccc(Cl)c4)C([O-])=C3ON2c2ccccc2)c(OC)c1OC ZINC000102765918 569822922 /nfs/dbraw/zinc/82/29/22/569822922.db2.gz PUYIJNAEWMWCFW-PQNGQFLHSA-N -1 3 494.931 4.417 50 0 JIAAHM Cc1ccccc1CSc1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc(F)c(Cl)c1)CC(=O)N2 ZINC000046074749 569843431 /nfs/dbraw/zinc/84/34/31/569843431.db2.gz KJYWFQZFMXIEDP-CQSZACIVSA-N -1 3 472.929 4.228 50 0 JIAAHM Cc1ccc(NC(=O)C2CC(=O)Nc3nc(SCc4cccc(Cl)c4)[n-]c(=O)c32)cc1C ZINC000046075644 569844430 /nfs/dbraw/zinc/84/44/30/569844430.db2.gz CQSJDBXJMKLCRZ-KRWDZBQOSA-N -1 3 468.966 4.397 50 0 JIAAHM CCOc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)Nc2ccc(F)cc2Cl)cc1 ZINC000051316504 569850746 /nfs/dbraw/zinc/85/07/46/569850746.db2.gz RVXCEZLTUBOGJA-UHFFFAOYSA-N -1 3 473.917 4.031 50 0 JIAAHM CCOc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)Nc2ccc(F)cc2Cl)cc1 ZINC000051316504 569850747 /nfs/dbraw/zinc/85/07/47/569850747.db2.gz RVXCEZLTUBOGJA-UHFFFAOYSA-N -1 3 473.917 4.031 50 0 JIAAHM CS(=O)(=O)[N-]c1ccccc1C1=NN(S(=O)(=O)c2cccc(Cl)c2)[C@H](c2cccs2)C1 ZINC000225499611 570000196 /nfs/dbraw/zinc/00/01/96/570000196.db2.gz FYCZTEYIYZQYFO-IBGZPJMESA-N -1 3 496.035 4.313 50 0 JIAAHM O=C1[C@@H]2C(=C([O-])N1c1cccc(Br)c1)ON(c1ccccc1)[C@@H]2c1ccc(O)cc1 ZINC000229953634 570042678 /nfs/dbraw/zinc/04/26/78/570042678.db2.gz JVVAFQXYEQIXAM-PWRODBHTSA-N -1 3 465.303 4.206 50 0 JIAAHM COc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2ccc(OC)cc2OC)c1 ZINC000229968686 570042837 /nfs/dbraw/zinc/04/28/37/570042837.db2.gz SAUBBCXGPBQBGT-RBZQAINGSA-N -1 3 494.931 4.417 50 0 JIAAHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(O)ccc2Br)cc1 ZINC000245257381 570060620 /nfs/dbraw/zinc/06/06/20/570060620.db2.gz ZCRBJNOIEKTOBR-YPAWHYETSA-N -1 3 495.329 4.214 50 0 JIAAHM CC(=O)[C@@H]1C(=C([O-])c2ccccc2F)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21 ZINC000245309103 570062832 /nfs/dbraw/zinc/06/28/32/570062832.db2.gz BBELLZXOZFNQMS-NXNJFABFSA-N -1 3 452.485 4.388 50 0 JIAAHM O=[N+]([O-])c1ccc([N-]c2nc(N=NCc3cccc(F)c3)nc(N3CCCCCC3)n2)cc1 ZINC000252623631 570087825 /nfs/dbraw/zinc/08/78/25/570087825.db2.gz OVRLEDGCIJEYDL-UHFFFAOYSA-N -1 3 450.478 4.489 50 0 JIAAHM Cn1c2ccccc2nc1[C@@H]1CCCCN1C(=O)COc1cc([O-])c2c(c1)OC(C)(C)CC2=O ZINC000334161058 570184725 /nfs/dbraw/zinc/18/47/25/570184725.db2.gz RVFQMLKJDAPFQP-IBGZPJMESA-N -1 3 463.534 4.155 50 0 JIAAHM O=C(N[C@H](NC(=S)Nc1ccccc1[O-])C(Cl)(Cl)Cl)c1cccc(Cl)c1 ZINC000000836791 193922468 /nfs/dbraw/zinc/92/24/68/193922468.db2.gz JQOPOTAAZBPDEY-CQSZACIVSA-N -1 3 453.178 4.458 50 0 JIAAHM CCOC(=O)c1c([N-]C(=O)c2nc3nc(C)cc(C(F)F)n3n2)sc2c1CC[C@H](CC)C2 ZINC000001003042 194001571 /nfs/dbraw/zinc/00/15/71/194001571.db2.gz ISBRJJVZSHATOQ-NSHDSACASA-N -1 3 463.510 4.376 50 0 JIAAHM COC(=O)[C@@]([O-])(c1ccc(NC(=S)NC(=O)c2ccc(Cl)cc2Cl)c(C)c1)C(F)(F)F ZINC000002289277 194159278 /nfs/dbraw/zinc/15/92/78/194159278.db2.gz YPHKJTHYLVJHBK-SFHVURJKSA-N -1 3 495.306 4.352 50 0 JIAAHM O=C(Nc1ccc(Br)cc1)c1ccc(F)c(S(=O)(=O)[N-]CCc2ccccc2)c1 ZINC000003022525 194209527 /nfs/dbraw/zinc/20/95/27/194209527.db2.gz PUJUOOHFNOJNNI-UHFFFAOYSA-N -1 3 477.355 4.362 50 0 JIAAHM COc1ccc(-n2c(=O)c3cc([O-])ccc3nc2SCC(=O)Nc2cc(F)ccc2C)cc1OC ZINC000003441842 194325498 /nfs/dbraw/zinc/32/54/98/194325498.db2.gz NEYKXIFXFJXNKK-UHFFFAOYSA-N -1 3 495.532 4.287 50 0 JIAAHM O=c1nc(CN2CCN(c3ccccc3O)CC2)[n-]c2scc(-c3ccc(Cl)cc3)c21 ZINC000003538622 194336447 /nfs/dbraw/zinc/33/64/47/194336447.db2.gz YSVFOXVFUAAHED-UHFFFAOYSA-N -1 3 452.967 4.333 50 0 JIAAHM COC(=O)[C@@]([N-]c1ccc(OC(F)(F)Cl)cc1)(NC(=O)c1ccc(OC)cc1)C(F)(F)F ZINC000003616928 194341364 /nfs/dbraw/zinc/34/13/64/194341364.db2.gz UCWQPMZLBWGABC-QGZVFWFLSA-N -1 3 482.789 4.137 50 0 JIAAHM COc1ccccc1[C@@H](CNC(=O)c1ccc([N-]S(=O)(=O)c2cc(C)ccc2C)cc1)N(C)C ZINC000012604921 195050135 /nfs/dbraw/zinc/05/01/35/195050135.db2.gz PWIQHOWNXFJSSM-HSZRJFAPSA-N -1 3 481.618 4.146 50 0 JIAAHM CCOC(=O)c1c(-c2ccc(Br)cc2)csc1[N-]C(=O)c1nc2nccc(C)n2n1 ZINC000012616276 195055046 /nfs/dbraw/zinc/05/50/46/195055046.db2.gz CWJXEYMJMNQRGD-UHFFFAOYSA-N -1 3 486.351 4.353 50 0 JIAAHM Cc1nc(-c2ccc(CCNC(=O)c3ccc(Cl)c(S(=O)(=O)[N-]C4CC4)c3)cc2)cs1 ZINC000012621522 195057141 /nfs/dbraw/zinc/05/71/41/195057141.db2.gz MQUUCZMDDAXEET-UHFFFAOYSA-N -1 3 476.023 4.185 50 0 JIAAHM O=C(CSc1nc2ccc(S(=O)(=O)[N-]c3ccccc3Cl)cc2o1)N1CCCCC1 ZINC000012758027 195109453 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COc1ccc(S(=O)(=O)[N-]c2ccc([C@@H]3SCC(=O)N3c3ccc(F)cc3)cc2)cc1 ZINC000035910274 569725556 /nfs/dbraw/zinc/72/55/56/569725556.db2.gz HVNVPTWDFFILGG-QFIPXVFZSA-N -1 3 458.536 4.414 50 0 JIAAHM COc1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2ccccc2)c(OC)c1 ZINC000096179153 569737026 /nfs/dbraw/zinc/73/70/26/569737026.db2.gz CADHDHHYHAECGR-ZLNRFVROSA-N -1 3 464.905 4.408 50 0 JIAAHM CCOc1cccc([C@@H]2CC(c3ccccc3[N-]S(C)(=O)=O)=NN2C(=O)c2ccccc2)c1 ZINC000097105729 569744140 /nfs/dbraw/zinc/74/41/40/569744140.db2.gz LNLNMBFMOHQSCP-DEOSSOPVSA-N -1 3 463.559 4.448 50 0 JIAAHM COCCOc1nc(-c2ccc(OC)cc2)n(-c2ccc([N-]S(=O)(=O)c3ccc(C)cc3)cc2)n1 ZINC000037384637 569785706 /nfs/dbraw/zinc/78/57/06/569785706.db2.gz DZXMXZNBHPKNCY-UHFFFAOYSA-N -1 3 494.573 4.077 50 0 JIAAHM CCc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccc(NC(C)=O)cc2)cc1 ZINC000102759904 569821883 /nfs/dbraw/zinc/82/18/83/569821883.db2.gz JUHQTEMNFGERIA-DSNGMDLFSA-N -1 3 455.514 4.259 50 0 JIAAHM COC(=O)c1c(C)c(C)sc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccc(Cl)cc1)[C@H]2c1ccco1 ZINC000102864811 569825606 /nfs/dbraw/zinc/82/56/06/569825606.db2.gz QAFGMPZFOYDIMG-GBESFXJTSA-N -1 3 486.933 4.449 50 0 JIAAHM CC(=O)N1c2cc(S(=O)(=O)[N-]c3ccc(F)cc3Cl)c(Br)cc2C[C@@H]1C ZINC000040454530 569829379 /nfs/dbraw/zinc/82/93/79/569829379.db2.gz IADOSKMUMZJWAW-VIFPVBQESA-N -1 3 461.740 4.340 50 0 JIAAHM Cc1c(Cl)cccc1NC(=O)C1CC(=O)Nc2nc(SCCc3ccccc3)[n-]c(=O)c21 ZINC000046074355 569843288 /nfs/dbraw/zinc/84/32/88/569843288.db2.gz WGVRYWQTEAIUIH-OAHLLOKOSA-N -1 3 468.966 4.131 50 0 JIAAHM COc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)Nc2cc(C)ccc2C)cc1Cl ZINC000051316570 569850818 /nfs/dbraw/zinc/85/08/18/569850818.db2.gz XWRGRNOKTNOGQX-UHFFFAOYSA-N -1 3 469.954 4.118 50 0 JIAAHM COc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)Nc2cc(C)ccc2C)cc1Cl ZINC000051316570 569850819 /nfs/dbraw/zinc/85/08/19/569850819.db2.gz XWRGRNOKTNOGQX-UHFFFAOYSA-N -1 3 469.954 4.118 50 0 JIAAHM COc1ccc(-n2c(=O)c3cn[n-]c3nc2SCC(=O)Nc2ccc(F)cc2Cl)cc1Cl ZINC000051316612 569851102 /nfs/dbraw/zinc/85/11/02/569851102.db2.gz IFXHVYSFPIUGDC-UHFFFAOYSA-N -1 3 494.335 4.294 50 0 JIAAHM COc1ccc(-n2c(=O)c3c[n-]nc3nc2SCC(=O)Nc2ccc(F)cc2Cl)cc1Cl ZINC000051316612 569851103 /nfs/dbraw/zinc/85/11/03/569851103.db2.gz IFXHVYSFPIUGDC-UHFFFAOYSA-N -1 3 494.335 4.294 50 0 JIAAHM CC(=O)[C@@H]1C(=C([O-])c2cccs2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3cc(F)ccc3N21 ZINC000226838192 570038700 /nfs/dbraw/zinc/03/87/00/570038700.db2.gz MGFLACISZZXVIX-JTKRFKOTSA-N -1 3 458.514 4.449 50 0 JIAAHM CCn1c(SCC(=O)N2NC(C)=C[C@]2([O-])C(F)(F)F)nnc1[C@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000252430633 570080414 /nfs/dbraw/zinc/08/04/14/570080414.db2.gz BJMOYXGMSRESBW-DOXZYTNZSA-N -1 3 487.935 4.174 50 0 JIAAHM CC1(C)CC(=O)c2c([O-])cc(OCC(=O)N[C@H](Cc3ccccc3)c3nc4ccccc4[nH]3)cc2O1 ZINC000334161475 570184883 /nfs/dbraw/zinc/18/48/83/570184883.db2.gz ZPQXCFDPTKIRST-OAQYLSRUSA-N -1 3 485.540 4.491 50 0 JIAAHM