smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@@H](CC(=O)NCc1cc([N+](=O)[O-])ccc1O)c1ccc(F)cc1 ZINC000058152220 454165738 /nfs/dbraw/zinc/16/57/38/454165738.db2.gz SKOJIQQLNUEKDT-NSHDSACASA-N 0 2 332.331 3.250 10 10 EGCELN C[C@H](CC(=O)NCc1cc([N+](=O)[O-])ccc1O)c1ccc(F)cc1 ZINC000058152224 454165514 /nfs/dbraw/zinc/16/55/14/454165514.db2.gz SKOJIQQLNUEKDT-LLVKDONJSA-N 0 2 332.331 3.250 10 10 EGCELN CCn1nc(C)c(N=CC2C(=O)N(c3ccc(F)cc3)N=C2C)c1C ZINC000106143199 454682076 /nfs/dbraw/zinc/68/20/76/454682076.db2.gz GANJQAGDFMECPI-MHWRWJLKSA-N 0 2 341.390 3.377 10 10 EGCELN CC(=O)c1cc(F)cc(C[N@H+]2CC[C@@H](C)[C@H](n3cc[nH+]c3)C2)c1O ZINC000245609821 455339413 /nfs/dbraw/zinc/33/94/13/455339413.db2.gz NYGVZZAQFFFWRG-SJKOYZFVSA-N 0 2 331.391 3.014 10 10 EGCELN Cc1nc([C@H](NCc2c(O)ccc(Cl)c2F)c2ccccc2)n[nH]1 ZINC000190941995 455411096 /nfs/dbraw/zinc/41/10/96/455411096.db2.gz RTEQPAJWCUARQI-MRXNPFEDSA-N 0 2 346.793 3.490 10 10 EGCELN CCCCN1C(=O)/C(=C\c2cccc([N+](=O)[O-])c2O)SC1=S ZINC000005298140 452856201 /nfs/dbraw/zinc/85/62/01/452856201.db2.gz UNSMONWJLBZONB-DHZHZOJOSA-N 0 2 338.410 3.302 10 10 EGCELN C[C@H](Nc1ccc(N2CCCC2)nc1)c1cc([N+](=O)[O-])ccc1O ZINC000273354349 456225373 /nfs/dbraw/zinc/22/53/73/456225373.db2.gz CGNWBIXVBMPKRJ-LBPRGKRZSA-N 0 2 328.372 3.469 10 10 EGCELN O=C1NN(c2ccc(F)c(Cl)c2)C(=O)/C1=C/C=C\c1ccco1 ZINC000033308076 518202602 /nfs/dbraw/zinc/20/26/02/518202602.db2.gz FLHSBPLXENYFQO-JGYCKIASSA-N 0 2 332.718 3.090 10 10 EGCELN CC(=O)c1cc(Cl)cc(C[N@H+]2CCC[C@H](c3ncccn3)C2)c1O ZINC000886680978 1303557594 /nfs/dbraw/zinc/55/75/94/1303557594.db2.gz PQWJCMILSAAKTB-ZDUSSCGKSA-N 0 2 345.830 3.418 10 10 EGCELN Cc1cc(Br)c(O)c(C[NH2+][C@@H](c2ncccn2)C2CC2)c1 ZINC000922578064 1322562032 /nfs/dbraw/zinc/56/20/32/1322562032.db2.gz HGMPGYAISWTOSQ-CQSZACIVSA-N 0 2 348.244 3.494 10 10 EGCELN Cc1cc(Br)c(O)c(CN[C@@H](c2ncccn2)C2CC2)c1 ZINC000922578064 1322562038 /nfs/dbraw/zinc/56/20/38/1322562038.db2.gz HGMPGYAISWTOSQ-CQSZACIVSA-N 0 2 348.244 3.494 10 10 EGCELN CCn1nc(C)c(N=CC2C(=O)N(c3ccc(F)cc3)N=C2C)c1C ZINC000004177814 452794831 /nfs/dbraw/zinc/79/48/31/452794831.db2.gz GANJQAGDFMECPI-YBEGLDIGSA-N 0 2 341.390 3.377 10 10 EGCELN CC(C)=CCc1c(O)cc2oc3c(O)c(O)ccc3c(=O)c2c1O ZINC000014763039 453543454 /nfs/dbraw/zinc/54/34/54/453543454.db2.gz NPQLJYVRPMRCAL-UHFFFAOYSA-N 0 2 328.320 3.277 10 10 biogenic,in-vitro EGCELN CC(C)=CCc1c(=O)cc2oc3c(O)c(O)ccc3c(O)c-2c1O ZINC000014763039 453543465 /nfs/dbraw/zinc/54/34/65/453543465.db2.gz NPQLJYVRPMRCAL-UHFFFAOYSA-N 0 2 328.320 3.277 10 10 biogenic,in-vitro EGCELN [O-]c1c(Cl)cc(Cl)cc1C[NH+]1CCN(c2nccs2)CC1 ZINC000123581347 1293448901 /nfs/dbraw/zinc/44/89/01/1293448901.db2.gz POZVKHKHDPQDII-UHFFFAOYSA-N 0 2 344.267 3.478 10 10 EGCELN O=C(NCc1cc([N+](=O)[O-])ccc1O)C1(c2ccc(Cl)cc2)CC1 ZINC000035310684 213020081 /nfs/dbraw/zinc/02/00/81/213020081.db2.gz WNYJGRXYOUIBID-UHFFFAOYSA-N 0 2 346.770 3.302 10 10 EGCELN C[NH+](C)Cc1ccc(C(=O)NCc2cc(Cl)cc(Cl)c2[O-])o1 ZINC001141737818 1378368404 /nfs/dbraw/zinc/36/84/04/1378368404.db2.gz JKSDOUHAYMVMPC-UHFFFAOYSA-N 0 2 343.210 3.284 10 10 EGCELN COC(=O)c1ccc(N=N[C@@H]2C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000100063985 219089790 /nfs/dbraw/zinc/08/97/90/219089790.db2.gz QJGOOFISESXSNF-ZBBYCGENSA-N 0 2 336.351 3.348 10 10 EGCELN C[C@@H](Nc1cccc(C(=O)NC2CC2)c1)c1cc([N+](=O)[O-])ccc1O ZINC000273427866 456229934 /nfs/dbraw/zinc/22/99/34/456229934.db2.gz KMZLQDICZDBBQS-LLVKDONJSA-N 0 2 341.367 3.366 10 10 EGCELN COc1cc(C)cc(NS(=O)(=O)c2cccc3nsnc32)c1C ZINC000683732514 550255697 /nfs/dbraw/zinc/25/56/97/550255697.db2.gz ZHPPGFAOIKBXAI-UHFFFAOYSA-N 0 2 349.437 3.118 10 10 EGCELN CCOCc1nc([C@@H](C)NCc2cc(Cl)cc(Cl)c2O)no1 ZINC000290845981 456445999 /nfs/dbraw/zinc/44/59/99/456445999.db2.gz IRUOFZYMNVOCLY-MRVPVSSYSA-N 0 2 346.214 3.469 10 10 EGCELN CCOCc1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1 ZINC000525741956 459485814 /nfs/dbraw/zinc/48/58/14/459485814.db2.gz ITKQGAXOUWGWFU-UHFFFAOYSA-N 0 2 349.437 3.029 10 10 EGCELN Cc1ccccc1S(=O)(=O)Nc1nc(-c2ccccn2)cs1 ZINC000727245669 574655648 /nfs/dbraw/zinc/65/56/48/574655648.db2.gz BAOZUXGNFVJCJB-UHFFFAOYSA-N 0 2 331.422 3.314 10 10 EGCELN CC(C)COC(=O)Nc1cc2c(cc1O)C(=O)c1ccccc1C2=O ZINC000039899578 1291407914 /nfs/dbraw/zinc/40/79/14/1291407914.db2.gz CVOYOGMFPOPVIF-UHFFFAOYSA-N 0 2 339.347 3.372 10 10 EGCELN C[C@@H]1CN(Cc2cc(Cl)cc(Br)c2O)C[C@@H](C)O1 ZINC000708139654 1298237054 /nfs/dbraw/zinc/23/70/54/1298237054.db2.gz HKESIPHAZLHFPZ-RKDXNWHRSA-N 0 2 334.641 3.417 10 10 EGCELN Cc1cccc(/C=C2/C(=O)NC(=O)N(c3cc(C)cc(C)c3)C2=O)c1 ZINC000000449121 135650544 /nfs/dbraw/zinc/65/05/44/135650544.db2.gz MCGUHWNXFONWKF-BOPFTXTBSA-N 0 2 334.375 3.278 10 10 EGCELN CO[C@@H](C)c1noc(CN(C)Cc2cc(Cl)cc(Cl)c2O)n1 ZINC000271178898 456157058 /nfs/dbraw/zinc/15/70/58/456157058.db2.gz BTUYQVKDGFBULG-QMMMGPOBSA-N 0 2 346.214 3.421 10 10 EGCELN Nc1[nH]n2c(nc3c(c2=O)CCC3)c1N=Nc1ccc(Cl)cc1 ZINC000334159057 456307734 /nfs/dbraw/zinc/30/77/34/456307734.db2.gz SKPKBKRKFUXBET-UHFFFAOYSA-N 0 2 328.763 3.162 10 10 EGCELN Cc1cc(Br)c(O)c(C[NH2+][C@H](c2ncccn2)C2CC2)c1 ZINC000922578061 1322562467 /nfs/dbraw/zinc/56/24/67/1322562467.db2.gz HGMPGYAISWTOSQ-AWEZNQCLSA-N 0 2 348.244 3.494 10 10 EGCELN Cc1cc(Br)c(O)c(CN[C@H](c2ncccn2)C2CC2)c1 ZINC000922578061 1322562477 /nfs/dbraw/zinc/56/24/77/1322562477.db2.gz HGMPGYAISWTOSQ-AWEZNQCLSA-N 0 2 348.244 3.494 10 10 EGCELN Nc1[nH]n2c(nc3c(c2=O)CCCC3)c1N=Nc1ccccc1F ZINC000334159037 456308479 /nfs/dbraw/zinc/30/84/79/456308479.db2.gz SWOXXLJCYRHMBU-UHFFFAOYSA-N 0 2 326.335 3.038 10 10 EGCELN O=S(=O)(Nc1nc(-c2ccncc2)cs1)c1ccc(F)cc1 ZINC000041572326 1291419188 /nfs/dbraw/zinc/41/91/88/1291419188.db2.gz JREDSEIFIJLUFF-UHFFFAOYSA-N 0 2 335.385 3.145 10 10 EGCELN Cc1ccsc1/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000000449015 135650584 /nfs/dbraw/zinc/65/05/84/135650584.db2.gz DLWCWXLWJBKQEF-WQLSENKSSA-N 0 2 346.795 3.376 10 10 EGCELN Oc1ccc(Br)cc1C[N@H+]1CCC[C@@]2(CCC[NH2+]C2)C1 ZINC000236614949 1296191459 /nfs/dbraw/zinc/19/14/59/1296191459.db2.gz ZAMCTEVOGBRTMX-MRXNPFEDSA-N 0 2 339.277 3.120 10 10 EGCELN COc1cccc(S(=O)(=O)Nc2nc(-c3ccccn3)cs2)c1 ZINC000727246676 574656139 /nfs/dbraw/zinc/65/61/39/574656139.db2.gz ONLHSHNIKXWRPH-UHFFFAOYSA-N 0 2 347.421 3.015 10 10 EGCELN Oc1c(Br)cc(Cl)cc1CN1C[C@H]2CC[C@@H](C1)O2 ZINC000708135218 1298236071 /nfs/dbraw/zinc/23/60/71/1298236071.db2.gz XVQVZKSQJVJEKM-PHIMTYICSA-N 0 2 332.625 3.171 10 10 EGCELN CC[C@H]1COCCN1Cc1cc(Cl)cc(Br)c1O ZINC000708141151 1298237642 /nfs/dbraw/zinc/23/76/42/1298237642.db2.gz QMVLIWOVDZIHSL-NSHDSACASA-N 0 2 334.641 3.419 10 10 EGCELN CC[N@@H+]1CC[C@@H]([NH+](C)Cc2c(O)cccc2Br)[C@@H](C)C1 ZINC000862248797 1329471008 /nfs/dbraw/zinc/47/10/08/1329471008.db2.gz SEADOZBPZXGHCY-SWLSCSKDSA-N 0 2 341.293 3.317 10 10 EGCELN CC[N@H+]1CC[C@@H]([NH+](C)Cc2c(O)cccc2Br)[C@@H](C)C1 ZINC000862248797 1329471009 /nfs/dbraw/zinc/47/10/09/1329471009.db2.gz SEADOZBPZXGHCY-SWLSCSKDSA-N 0 2 341.293 3.317 10 10 EGCELN O=S(=O)(Nc1cccc2c1CCCC2)c1cccc2nsnc21 ZINC000000212933 452537608 /nfs/dbraw/zinc/53/76/08/452537608.db2.gz OGMBKUTXAAQGMY-UHFFFAOYSA-N 0 2 345.449 3.371 10 10 EGCELN CSc1cccc(NS(=O)(=O)c2cc(F)cc(F)c2O)c1 ZINC000753014512 574823054 /nfs/dbraw/zinc/82/30/54/574823054.db2.gz AEBMNMWCAAKJAY-UHFFFAOYSA-N 0 2 331.365 3.193 10 10 EGCELN Cc1ccc(C)n1-c1ccc(C(=O)N[C@H](C)c2nn(C)cc2O)cc1 ZINC001158295229 1381188248 /nfs/dbraw/zinc/18/82/48/1381188248.db2.gz DZAASJCKUNUCMG-CQSZACIVSA-N 0 2 338.411 3.024 10 10 EGCELN Cc1nc([C@@H](NCc2c(O)ccc(Cl)c2F)c2ccccc2)n[nH]1 ZINC000190942015 455411157 /nfs/dbraw/zinc/41/11/57/455411157.db2.gz RTEQPAJWCUARQI-INIZCTEOSA-N 0 2 346.793 3.490 10 10 EGCELN Oc1ccc(Cl)c(F)c1CN[C@@H](c1nnc[nH]1)c1ccccc1 ZINC000366785484 457899050 /nfs/dbraw/zinc/89/90/50/457899050.db2.gz DCSMTIYXKLCJMY-OAHLLOKOSA-N 0 2 332.766 3.182 10 10 EGCELN Nc1cccc(S(=O)(=O)Nc2cc(Cl)c(O)c(Cl)c2)c1 ZINC000722221689 1298335998 /nfs/dbraw/zinc/33/59/98/1298335998.db2.gz OICIETNUAKBAKX-UHFFFAOYSA-N 0 2 333.196 3.082 10 10 EGCELN C[C@H](Nc1cccc(-n2nccn2)c1)c1cc([N+](=O)[O-])ccc1O ZINC000864023609 1329593946 /nfs/dbraw/zinc/59/39/46/1329593946.db2.gz SFHNXHJZFUCPBY-NSHDSACASA-N 0 2 325.328 3.054 10 10 EGCELN Cc1cc(C(=O)NCc2cc([N+](=O)[O-])ccc2O)c2ccccc2n1 ZINC000015558835 453576726 /nfs/dbraw/zinc/57/67/26/453576726.db2.gz LLUHSNSFHNVBPM-UHFFFAOYSA-N 0 2 337.335 3.087 10 10 EGCELN CCCOc1cccc(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000032599903 453879517 /nfs/dbraw/zinc/87/95/17/453879517.db2.gz VLJFXYUEDCZCPS-UHFFFAOYSA-N 0 2 349.437 3.281 10 10 EGCELN CC(=O)c1cc(Cl)cc(C[N@H+]2CCC[C@@H](c3ncccn3)C2)c1O ZINC000886680977 1303557373 /nfs/dbraw/zinc/55/73/73/1303557373.db2.gz PQWJCMILSAAKTB-CYBMUJFWSA-N 0 2 345.830 3.418 10 10 EGCELN Cc1nn(C)c(C)c1N=CC1C(=O)N(c2ccc(C)cc2C)N=C1C ZINC000103811766 219325127 /nfs/dbraw/zinc/32/51/27/219325127.db2.gz YYPZTFGNAYBYEB-YBEGLDIGSA-N 0 2 337.427 3.372 10 10 EGCELN CC(=O)c1cc(F)cc(C[N@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)c1O ZINC000175620374 455472067 /nfs/dbraw/zinc/47/20/67/455472067.db2.gz HILPMSCWSUCITP-AWEZNQCLSA-N 0 2 343.402 3.063 10 10 EGCELN O=S(=O)(Nc1ccc2sncc2c1)c1cccc2nsnc21 ZINC000192732841 1295795936 /nfs/dbraw/zinc/79/59/36/1295795936.db2.gz SFOQDGWWSRQZRE-UHFFFAOYSA-N 0 2 348.434 3.102 10 10 EGCELN O=c1c2sccc2[nH]c(=S)n1Cc1ccc(N2CCCC2)cc1 ZINC000100090792 219090627 /nfs/dbraw/zinc/09/06/27/219090627.db2.gz OMIPECHEACSZTQ-UHFFFAOYSA-N 0 2 343.477 3.395 10 10 EGCELN C[C@@H](Nc1ccc(N2CCCC2)nc1)c1cc([N+](=O)[O-])ccc1O ZINC000273354346 456225810 /nfs/dbraw/zinc/22/58/10/456225810.db2.gz CGNWBIXVBMPKRJ-GFCCVEGCSA-N 0 2 328.372 3.469 10 10 EGCELN O=C(NCc1c(O)ccc2c1CCCC2)c1c(O)cc(F)cc1F ZINC000743716588 576815159 /nfs/dbraw/zinc/81/51/59/576815159.db2.gz TUARWNDBWNZODP-UHFFFAOYSA-N 0 2 333.334 3.185 10 10 EGCELN O=S(=O)(Nc1nc(-c2ccccn2)cs1)c1ccccc1F ZINC000057690248 454140492 /nfs/dbraw/zinc/14/04/92/454140492.db2.gz MJOVRLIAYCCZCW-UHFFFAOYSA-N 0 2 335.385 3.145 10 10 EGCELN Cc1ncsc1C[NH+](C)C[C@@H]1CC[N@H+](Cc2cc(C)ccc2O)C1 ZINC000190458146 455321532 /nfs/dbraw/zinc/32/15/32/455321532.db2.gz FDWQEKAVVVPNOY-INIZCTEOSA-N 0 2 345.512 3.419 10 10 EGCELN Cc1ncsc1C[NH+](C)C[C@@H]1CC[N@@H+](Cc2cc(C)ccc2O)C1 ZINC000190458146 455321538 /nfs/dbraw/zinc/32/15/38/455321538.db2.gz FDWQEKAVVVPNOY-INIZCTEOSA-N 0 2 345.512 3.419 10 10 EGCELN Cc1cc(=O)n2[nH]c(N)c(N=Nc3cccc(C(F)(F)F)c3)c2n1 ZINC000334159023 456306626 /nfs/dbraw/zinc/30/66/26/456306626.db2.gz JHLCPMSUCOJGDA-UHFFFAOYSA-N 0 2 336.277 3.347 10 10 EGCELN Cc1ccsc1S(=O)(=O)Nc1nc(-c2ccccn2)cs1 ZINC000743046577 576800659 /nfs/dbraw/zinc/80/06/59/576800659.db2.gz YTEUEJQUTAKMII-UHFFFAOYSA-N 0 2 337.451 3.376 10 10 EGCELN Nc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000722222522 1298336836 /nfs/dbraw/zinc/33/68/36/1298336836.db2.gz ZCWMOPGYWUSSSH-UHFFFAOYSA-N 0 2 333.196 3.082 10 10 EGCELN CCC(=O)N1N=C(c2ccc(O)c([N+](=O)[O-])c2)C[C@H]1c1cccs1 ZINC000328598552 258041686 /nfs/dbraw/zinc/04/16/86/258041686.db2.gz MZGPMJXZANXHRS-ZDUSSCGKSA-N 0 2 345.380 3.450 10 10 EGCELN C[C@H]1CC(=O)N(C)c2ccc(NCc3cc([N+](=O)[O-])ccc3O)cc21 ZINC000858312558 1328734696 /nfs/dbraw/zinc/73/46/96/1328734696.db2.gz XRQCREKCXLWFFC-NSHDSACASA-N 0 2 341.367 3.383 10 10 EGCELN CC[N@@H+]1CC[C@@H]([NH+](C)Cc2c(O)cccc2Br)[C@H](C)C1 ZINC000862248796 1329470745 /nfs/dbraw/zinc/47/07/45/1329470745.db2.gz SEADOZBPZXGHCY-IUODEOHRSA-N 0 2 341.293 3.317 10 10 EGCELN CC[N@H+]1CC[C@@H]([NH+](C)Cc2c(O)cccc2Br)[C@H](C)C1 ZINC000862248796 1329470747 /nfs/dbraw/zinc/47/07/47/1329470747.db2.gz SEADOZBPZXGHCY-IUODEOHRSA-N 0 2 341.293 3.317 10 10 EGCELN O=S(=O)(Nc1ccc(F)c(Cl)c1)c1cccc2nsnc21 ZINC000014256149 453526572 /nfs/dbraw/zinc/52/65/72/453526572.db2.gz KBJPWNRBKMTUSI-UHFFFAOYSA-N 0 2 343.792 3.285 10 10 EGCELN C[C@@H]1CC(=O)N(C)c2ccc(NCc3cc([N+](=O)[O-])ccc3O)cc21 ZINC000858312557 1328734662 /nfs/dbraw/zinc/73/46/62/1328734662.db2.gz XRQCREKCXLWFFC-LLVKDONJSA-N 0 2 341.367 3.383 10 10 EGCELN COC(=O)C[N@@H+](Cc1cc(C)cc(Br)c1[O-])CC(C)C ZINC001342092724 1390570436 /nfs/dbraw/zinc/57/04/36/1390570436.db2.gz JMBBFGRAJSSDCV-UHFFFAOYSA-N 0 2 344.249 3.094 10 10 EGCELN COC(=O)C[N@H+](Cc1cc(C)cc(Br)c1[O-])CC(C)C ZINC001342092724 1390570437 /nfs/dbraw/zinc/57/04/37/1390570437.db2.gz JMBBFGRAJSSDCV-UHFFFAOYSA-N 0 2 344.249 3.094 10 10 EGCELN COC(=O)CN(Cc1cc(C)cc(Br)c1O)CC(C)C ZINC001342092724 1390570439 /nfs/dbraw/zinc/57/04/39/1390570439.db2.gz JMBBFGRAJSSDCV-UHFFFAOYSA-N 0 2 344.249 3.094 10 10 EGCELN CC[N@@H+]1CC[C@H]([NH+](C)Cc2c(O)cccc2Br)[C@H](C)C1 ZINC000862248795 1329470782 /nfs/dbraw/zinc/47/07/82/1329470782.db2.gz SEADOZBPZXGHCY-DOMZBBRYSA-N 0 2 341.293 3.317 10 10 EGCELN CC[N@H+]1CC[C@H]([NH+](C)Cc2c(O)cccc2Br)[C@H](C)C1 ZINC000862248795 1329470783 /nfs/dbraw/zinc/47/07/83/1329470783.db2.gz SEADOZBPZXGHCY-DOMZBBRYSA-N 0 2 341.293 3.317 10 10 EGCELN COc1ccc(N[C@H](C)c2cc([N+](=O)[O-])ccc2O)c(OC)c1OC ZINC000273470751 456233536 /nfs/dbraw/zinc/23/35/36/456233536.db2.gz JPNAFBCFAWKGPX-SNVBAGLBSA-N 0 2 348.355 3.499 10 10 EGCELN COc1ccc(N2C(=O)CS[C@H]2c2cccc([N+](=O)[O-])c2O)cc1 ZINC000037009172 295155200 /nfs/dbraw/zinc/15/52/00/295155200.db2.gz PLGJONVSHJBHNY-INIZCTEOSA-N 0 2 346.364 3.088 10 10 EGCELN C[C@H]([NH2+]Cc1cc(F)c(N(C)C)cc1F)c1nc(C(=O)[O-])cs1 ZINC000864514812 1329620783 /nfs/dbraw/zinc/62/07/83/1329620783.db2.gz ADSPTOIYCCTCLW-QMMMGPOBSA-N 0 2 341.383 3.036 10 10 EGCELN O=C(Nc1cc(C(F)(F)F)n[nH]1)c1cc2cc(O)c(O)cc2s1 ZINC001137716765 1377604866 /nfs/dbraw/zinc/60/48/66/1377604866.db2.gz SDKLURMKROQZMQ-UHFFFAOYSA-N 0 2 343.286 3.307 10 10 EGCELN O=C(c1ccccc1)c1ccccc1NS(=O)(=O)c1cccnc1 ZINC000192628759 1295783289 /nfs/dbraw/zinc/78/32/89/1295783289.db2.gz LPADWHVGPLNUMF-UHFFFAOYSA-N 0 2 338.388 3.113 10 10 EGCELN COc1ccc(N2C(=O)CS[C@@H]2c2cccc([N+](=O)[O-])c2O)cc1 ZINC000037009173 202335940 /nfs/dbraw/zinc/33/59/40/202335940.db2.gz PLGJONVSHJBHNY-MRXNPFEDSA-N 0 2 346.364 3.088 10 10 EGCELN COc1ccc(N[C@@H](C)c2cc([N+](=O)[O-])ccc2O)c(OC)c1OC ZINC000273470749 456233252 /nfs/dbraw/zinc/23/32/52/456233252.db2.gz JPNAFBCFAWKGPX-JTQLQIEISA-N 0 2 348.355 3.499 10 10 EGCELN O=S(=O)(Nc1ccc(Cl)c(F)c1)c1cccc2nsnc21 ZINC000614829316 460231008 /nfs/dbraw/zinc/23/10/08/460231008.db2.gz NNJLAHNFRKYAND-UHFFFAOYSA-N 0 2 343.792 3.285 10 10 EGCELN C[C@@H]1CN(Cc2cc(Cl)cc(Br)c2O)[C@@H](C)CO1 ZINC000708139135 1298235111 /nfs/dbraw/zinc/23/51/11/1298235111.db2.gz FRISJRXQBCSXRV-DTWKUNHWSA-N 0 2 334.641 3.417 10 10 EGCELN O=[N+]([O-])c1cc(Cl)cc(C[N@@H+]2CCc3nc[nH]c3C23CCC3)c1[O-] ZINC000895068295 1309176522 /nfs/dbraw/zinc/17/65/22/1309176522.db2.gz RUQVWMHNRSTPCM-UHFFFAOYSA-N 0 2 348.790 3.114 10 10 EGCELN O=[N+]([O-])c1cc(Cl)cc(C[N@H+]2CCc3nc[nH]c3C23CCC3)c1[O-] ZINC000895068295 1309176525 /nfs/dbraw/zinc/17/65/25/1309176525.db2.gz RUQVWMHNRSTPCM-UHFFFAOYSA-N 0 2 348.790 3.114 10 10 EGCELN COC(=O)c1ccc(N=N[C@H]2C(C)=NN(c3ccccc3)C2=O)cc1 ZINC000100063990 219089896 /nfs/dbraw/zinc/08/98/96/219089896.db2.gz QJGOOFISESXSNF-QBNCKDSPSA-N 0 2 336.351 3.348 10 10 EGCELN O=S(=O)(Nc1nc(-c2ccc(Cl)s2)cs1)c1c[nH]cn1 ZINC000078824668 454326080 /nfs/dbraw/zinc/32/60/80/454326080.db2.gz SHXKLRZYQOHYGX-UHFFFAOYSA-N 0 2 346.846 3.049 10 10 EGCELN COc1ccc(-c2csc(NS(=O)(=O)c3cccnc3)n2)cc1 ZINC000918188473 1319930687 /nfs/dbraw/zinc/93/06/87/1319930687.db2.gz XTMUAOPRGRFNDR-UHFFFAOYSA-N 0 2 347.421 3.015 10 10 EGCELN CCCOc1ccccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000019108298 453654103 /nfs/dbraw/zinc/65/41/03/453654103.db2.gz ODLOPQRYHHHWBP-UHFFFAOYSA-N 0 2 349.437 3.281 10 10 EGCELN CO[C@H](C)c1cccc(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000192719613 455676752 /nfs/dbraw/zinc/67/67/52/455676752.db2.gz CCWPDOMBEDNDGV-SNVBAGLBSA-N 0 2 349.437 3.200 10 10 EGCELN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cccs1 ZINC000000179596 452529672 /nfs/dbraw/zinc/52/96/72/452529672.db2.gz XYLSXYSCIIYVDW-WQLSENKSSA-N 0 2 332.768 3.068 10 10 EGCELN C[C@@H](Sc1ccccc1)C(=O)NCc1cc([N+](=O)[O-])ccc1O ZINC000014015389 453497687 /nfs/dbraw/zinc/49/76/87/453497687.db2.gz ZXIGWUFEJPXQCE-LLVKDONJSA-N 0 2 332.381 3.097 10 10 EGCELN Nc1[nH]n2c(nc3c(c2=O)CCC3)c1N=Nc1cccc(Cl)c1 ZINC000334159042 456308041 /nfs/dbraw/zinc/30/80/41/456308041.db2.gz AANGHPAJPMERSQ-UHFFFAOYSA-N 0 2 328.763 3.162 10 10 EGCELN Cc1ncsc1C[NH+](C)C[C@H]1CC[N@H+](Cc2cc(C)ccc2O)C1 ZINC000190458124 455321813 /nfs/dbraw/zinc/32/18/13/455321813.db2.gz FDWQEKAVVVPNOY-MRXNPFEDSA-N 0 2 345.512 3.419 10 10 EGCELN Cc1ncsc1C[NH+](C)C[C@H]1CC[N@@H+](Cc2cc(C)ccc2O)C1 ZINC000190458124 455321816 /nfs/dbraw/zinc/32/18/16/455321816.db2.gz FDWQEKAVVVPNOY-MRXNPFEDSA-N 0 2 345.512 3.419 10 10 EGCELN CC(=O)c1cc(F)cc(C[N@H+]2CC[C@H](CNc3cccc[nH+]3)C2)c1O ZINC000175620352 455472509 /nfs/dbraw/zinc/47/25/09/455472509.db2.gz HILPMSCWSUCITP-CQSZACIVSA-N 0 2 343.402 3.063 10 10 EGCELN CO[C@H](C)c1noc(CN(C)Cc2cc(Cl)cc(Cl)c2O)n1 ZINC000271178896 456156275 /nfs/dbraw/zinc/15/62/75/456156275.db2.gz BTUYQVKDGFBULG-MRVPVSSYSA-N 0 2 346.214 3.421 10 10 EGCELN CCc1[nH+]ccn1[C@H]1CCC[N@@H+](Cc2cc(OC)c(OC)cc2O)C1 ZINC000180138550 455138732 /nfs/dbraw/zinc/13/87/32/455138732.db2.gz ISZKRFBUVQBDHC-HNNXBMFYSA-N 0 2 345.443 3.005 10 10 EGCELN Cc1ccc(NS(=O)(=O)c2cccc3nsnc32)cc1Cl ZINC000014255856 453525748 /nfs/dbraw/zinc/52/57/48/453525748.db2.gz AZWOYVJRDKQQAK-UHFFFAOYSA-N 0 2 339.829 3.454 10 10 EGCELN Cc1ccc(S(=O)(=O)Nc2nc(-c3ccncc3)cs2)cc1 ZINC000041530796 1291419112 /nfs/dbraw/zinc/41/91/12/1291419112.db2.gz PYCYQURATVVVPW-UHFFFAOYSA-N 0 2 331.422 3.314 10 10 EGCELN O=[N+]([O-])c1ccc(O)c(CNc2ccn(C3CCSCC3)n2)c1 ZINC000865667767 1329727049 /nfs/dbraw/zinc/72/70/49/1329727049.db2.gz SDWHYBPIVSGODM-UHFFFAOYSA-N 0 2 334.401 3.177 10 10 EGCELN O=C(Cc1ccc(O)c(O)c1)Nc1cc(Cl)cc(Cl)c1O ZINC001151055156 1379655021 /nfs/dbraw/zinc/65/50/21/1379655021.db2.gz RXCDDVDIVDFANB-UHFFFAOYSA-N 0 2 328.151 3.291 10 10 EGCELN CCOc1cc(O)ccc1NS(=O)(=O)c1ccc(CC)s1 ZINC000276965036 456633948 /nfs/dbraw/zinc/63/39/48/456633948.db2.gz UYWIXXPAQDJKMU-UHFFFAOYSA-N 0 2 327.427 3.216 10 10 EGCELN Cc1c(F)cccc1S(=O)(=O)Nc1nc(-c2ccccn2)cs1 ZINC000743045983 576800672 /nfs/dbraw/zinc/80/06/72/576800672.db2.gz JBFWAJNUMJQAQP-UHFFFAOYSA-N 0 2 349.412 3.453 10 10 EGCELN O=C(NCc1ccc2cccnc2c1O)c1cccc(Cl)c1O ZINC001162612929 1382809437 /nfs/dbraw/zinc/80/94/37/1382809437.db2.gz SGTYEKQABYMKRD-UHFFFAOYSA-N 0 2 328.755 3.229 10 10 EGCELN CC(=O)c1cc(F)cc(C[N@H+]2CC[C@H](C)[C@H](n3cc[nH+]c3)C2)c1O ZINC000245609823 455339852 /nfs/dbraw/zinc/33/98/52/455339852.db2.gz NYGVZZAQFFFWRG-YVEFUNNKSA-N 0 2 331.391 3.014 10 10 EGCELN Oc1ccc(Cl)c(F)c1CN[C@H](c1nnc[nH]1)c1ccccc1 ZINC000366785483 457899737 /nfs/dbraw/zinc/89/97/37/457899737.db2.gz DCSMTIYXKLCJMY-HNNXBMFYSA-N 0 2 332.766 3.182 10 10 EGCELN C[C@@H]1CN(Cc2cc(Cl)cc(Br)c2O)[C@H](C)CO1 ZINC000708139142 1298235937 /nfs/dbraw/zinc/23/59/37/1298235937.db2.gz FRISJRXQBCSXRV-RKDXNWHRSA-N 0 2 334.641 3.417 10 10 EGCELN C[C@H]1CN(Cc2cc(Cl)cc(Br)c2O)C[C@H](C)O1 ZINC000708139652 1298237657 /nfs/dbraw/zinc/23/76/57/1298237657.db2.gz HKESIPHAZLHFPZ-IUCAKERBSA-N 0 2 334.641 3.417 10 10 EGCELN O=C(NCc1cc([N+](=O)[O-])ccc1O)c1ccc(C(F)(F)F)cc1 ZINC000036400947 213098872 /nfs/dbraw/zinc/09/88/72/213098872.db2.gz BREROVAWMPABOG-UHFFFAOYSA-N 0 2 340.257 3.249 10 10 EGCELN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(C)s3)C2=O)cc1 ZINC000006519672 452950249 /nfs/dbraw/zinc/95/02/49/452950249.db2.gz IJGCSYXRWVYHNZ-XNTDXEJSSA-N 0 2 340.404 3.285 10 10 EGCELN C[C@H](Sc1ccccc1)C(=O)NCc1cc([N+](=O)[O-])ccc1O ZINC000014015392 453498328 /nfs/dbraw/zinc/49/83/28/453498328.db2.gz ZXIGWUFEJPXQCE-NSHDSACASA-N 0 2 332.381 3.097 10 10 EGCELN CN(Cc1ccccc1O)C(=O)N=c1nc(-c2ccsc2)[nH]s1 ZINC000373423246 458488177 /nfs/dbraw/zinc/48/81/77/458488177.db2.gz RLAKGBKLYDMRFI-UHFFFAOYSA-N 0 2 346.437 3.058 10 10 EGCELN C[C@@H]1CN(Cc2cc(Cl)cc(Br)c2O)C[C@H](C)O1 ZINC000708133101 1298234382 /nfs/dbraw/zinc/23/43/82/1298234382.db2.gz HKESIPHAZLHFPZ-DTORHVGOSA-N 0 2 334.641 3.417 10 10 EGCELN CC1(C)CN(Cc2cc(Cl)cc(Br)c2O)CCO1 ZINC000708141469 1298237580 /nfs/dbraw/zinc/23/75/80/1298237580.db2.gz SOTXHRITJRVYEO-UHFFFAOYSA-N 0 2 334.641 3.419 10 10 EGCELN CCCc1ccccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000032098425 453864641 /nfs/dbraw/zinc/86/46/41/453864641.db2.gz WGGPMHGVOJOCRP-UHFFFAOYSA-N 0 2 333.438 3.445 10 10 EGCELN Oc1ccc(Br)cc1C[N@H+]1CCC[C@]2(CCC[NH2+]C2)C1 ZINC000236615011 1296192037 /nfs/dbraw/zinc/19/20/37/1296192037.db2.gz ZAMCTEVOGBRTMX-INIZCTEOSA-N 0 2 339.277 3.120 10 10 EGCELN Oc1c(F)c(F)ccc1CN1CCc2c(ncn2-c2ccccc2)C1 ZINC000929066004 1328497016 /nfs/dbraw/zinc/49/70/16/1328497016.db2.gz YUEWJYFXCQEXNW-UHFFFAOYSA-N 0 2 341.361 3.414 10 10 EGCELN CCN(Cc1ccc(N(C)C)cc1)C(=O)c1cccc(O)c1[N+](=O)[O-] ZINC000280778599 456050693 /nfs/dbraw/zinc/05/06/93/456050693.db2.gz CIMRGXFYSIDVPW-UHFFFAOYSA-N 0 2 343.383 3.029 10 10 EGCELN CCOCc1nc([C@H](C)NCc2cc(Cl)cc(Cl)c2O)no1 ZINC000290845984 456445176 /nfs/dbraw/zinc/44/51/76/456445176.db2.gz IRUOFZYMNVOCLY-QMMMGPOBSA-N 0 2 346.214 3.469 10 10 EGCELN CC1(C)COCCN1Cc1cc(Cl)cc(Br)c1O ZINC000708138507 1298235961 /nfs/dbraw/zinc/23/59/61/1298235961.db2.gz BSTROROVWMRCAR-UHFFFAOYSA-N 0 2 334.641 3.419 10 10 EGCELN Cc1ccc(C=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)s1 ZINC000005745873 452900014 /nfs/dbraw/zinc/90/00/14/452900014.db2.gz NVSYSGOQDCXTBL-ZROIWOOFSA-N 0 2 326.377 3.031 10 10 EGCELN O=C(NCc1cc(Cl)cc(Cl)c1O)c1cccc(F)c1O ZINC001141738177 1378368867 /nfs/dbraw/zinc/36/88/67/1378368867.db2.gz YNCUQURGNFCWAG-UHFFFAOYSA-N 0 2 330.142 3.474 10 10 EGCELN O=S(=O)(Nc1nc(-c2ccccn2)cs1)c1cccc(F)c1 ZINC000057690210 454140317 /nfs/dbraw/zinc/14/03/17/454140317.db2.gz XFSGEHFGUFWPLB-UHFFFAOYSA-N 0 2 335.385 3.145 10 10 EGCELN C[NH+](C)Cc1ccc(NC(=O)c2c([O-])c(O)ccc2F)cc1Cl ZINC001161256403 1382354925 /nfs/dbraw/zinc/35/49/25/1382354925.db2.gz PAKNCGHFJDAYCV-UHFFFAOYSA-N 0 2 338.766 3.204 10 10 EGCELN CCN(c1cccc(F)c1)S(=O)(=O)c1cc(F)cc(F)c1O ZINC000753015095 574823164 /nfs/dbraw/zinc/82/31/64/574823164.db2.gz AXOODDZNAXLPHI-UHFFFAOYSA-N 0 2 331.315 3.025 10 10 EGCELN CC[C@@H]1COCCN1Cc1cc(Cl)cc(Br)c1O ZINC000708141150 1298238322 /nfs/dbraw/zinc/23/83/22/1298238322.db2.gz QMVLIWOVDZIHSL-LLVKDONJSA-N 0 2 334.641 3.419 10 10 EGCELN O=S(=O)(Nc1nc(-c2ccccn2)cs1)c1ccc(F)cc1 ZINC000057690207 214441142 /nfs/dbraw/zinc/44/11/42/214441142.db2.gz RGXQZONTCCLTKD-UHFFFAOYSA-N 0 2 335.385 3.145 10 10 EGCELN COc1ccc(N2C(=O)NC(=O)C(=CC=Cc3ccco3)C2=O)cc1 ZINC000033285928 212915691 /nfs/dbraw/zinc/91/56/91/212915691.db2.gz NYQNGPHWQJJDTO-CUSJKNFXSA-N 0 2 338.319 3.351 10 10 EGCELN O=C1NN(c2cccc(Cl)c2)C(=O)/C1=C\c1ccc(Cl)cc1 ZINC000033907586 453918377 /nfs/dbraw/zinc/91/83/77/453918377.db2.gz KHONQAPNGLNKBE-ZSOIEALJSA-N 0 2 333.174 3.455 10 10 EGCELN C[C@@H](Nc1cccc(-n2nccn2)c1)c1cc([N+](=O)[O-])ccc1O ZINC000864023608 1329593958 /nfs/dbraw/zinc/59/39/58/1329593958.db2.gz SFHNXHJZFUCPBY-LLVKDONJSA-N 0 2 325.328 3.054 10 10 EGCELN Cc1ccc(C)n1-c1ccc(C(=O)N[C@@H](C)c2nn(C)cc2O)cc1 ZINC001158295225 1381188641 /nfs/dbraw/zinc/18/86/41/1381188641.db2.gz DZAASJCKUNUCMG-AWEZNQCLSA-N 0 2 338.411 3.024 10 10 EGCELN CO[C@@H](C)c1cccc(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000192719600 455677418 /nfs/dbraw/zinc/67/74/18/455677418.db2.gz CCWPDOMBEDNDGV-JTQLQIEISA-N 0 2 349.437 3.200 10 10 EGCELN C[C@H](Nc1cccc(C(=O)NC2CC2)c1)c1cc([N+](=O)[O-])ccc1O ZINC000273427869 456229895 /nfs/dbraw/zinc/22/98/95/456229895.db2.gz KMZLQDICZDBBQS-NSHDSACASA-N 0 2 341.367 3.366 10 10 EGCELN CC[N@@H+]1CC[C@H]([NH+](C)Cc2c(O)cccc2Br)[C@@H](C)C1 ZINC000862248798 1329470895 /nfs/dbraw/zinc/47/08/95/1329470895.db2.gz SEADOZBPZXGHCY-WFASDCNBSA-N 0 2 341.293 3.317 10 10 EGCELN CC[N@H+]1CC[C@H]([NH+](C)Cc2c(O)cccc2Br)[C@@H](C)C1 ZINC000862248798 1329470897 /nfs/dbraw/zinc/47/08/97/1329470897.db2.gz SEADOZBPZXGHCY-WFASDCNBSA-N 0 2 341.293 3.317 10 10 EGCELN CCc1[nH+]ccn1[C@@H]1CCC[N@@H+](Cc2cc(OC)c(OC)cc2O)C1 ZINC000180138538 455138791 /nfs/dbraw/zinc/13/87/91/455138791.db2.gz ISZKRFBUVQBDHC-OAHLLOKOSA-N 0 2 345.443 3.005 10 10 EGCELN O=c1oc2c(ccc([O-])c2C[N@@H+]2CCCOC2)cc1-c1ccccc1 ZINC000094993435 218272149 /nfs/dbraw/zinc/27/21/49/218272149.db2.gz BRPBLVGNQDZQIS-UHFFFAOYSA-N 0 2 337.375 3.345 10 10 EGCELN O=c1oc2c(ccc([O-])c2C[N@H+]2CCCOC2)cc1-c1ccccc1 ZINC000094993435 218272151 /nfs/dbraw/zinc/27/21/51/218272151.db2.gz BRPBLVGNQDZQIS-UHFFFAOYSA-N 0 2 337.375 3.345 10 10 EGCELN O=c1oc2c(ccc(O)c2CN2CCCOC2)cc1-c1ccccc1 ZINC000094993435 218272159 /nfs/dbraw/zinc/27/21/59/218272159.db2.gz BRPBLVGNQDZQIS-UHFFFAOYSA-N 0 2 337.375 3.345 10 10 EGCELN CCC(=O)N1N=C(c2ccc(O)c([N+](=O)[O-])c2)C[C@@H]1c1cccs1 ZINC000328598551 258042114 /nfs/dbraw/zinc/04/21/14/258042114.db2.gz MZGPMJXZANXHRS-CYBMUJFWSA-N 0 2 345.380 3.450 10 10 EGCELN COC(=O)c1ccccc1N=CC1C(=O)N(c2ccccc2)N=C1C ZINC000013658713 453479060 /nfs/dbraw/zinc/47/90/60/453479060.db2.gz HLQXYIORVIMPJT-VBKFSLOCSA-N 0 2 335.363 3.192 10 10 EGCELN Oc1c(Br)cc(Cl)cc1CN1CCn2ccnc2C1 ZINC000708140291 1298237858 /nfs/dbraw/zinc/23/78/58/1298237858.db2.gz KWPSYQYSLAJUMV-UHFFFAOYSA-N 0 2 342.624 3.020 10 10 EGCELN O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cc2cc(O)c(O)cc2s1 ZINC001153455565 1380080137 /nfs/dbraw/zinc/08/01/37/1380080137.db2.gz NJUAYEVTAQCWKF-UHFFFAOYSA-N 0 2 346.320 3.179 10 10 EGCELN Cc1cccc(N2C(=O)NC(=O)C(=Cc3c[nH]c4ccccc34)C2=O)c1 ZINC000004661093 452812328 /nfs/dbraw/zinc/81/23/28/452812328.db2.gz NCZDABPFOCBIHH-YBEGLDIGSA-N 0 2 345.358 3.143 10 10 biogenic EGCELN CCOc1cc(C)ccc1NS(=O)(=O)c1cccc2nsnc21 ZINC000518996602 458907420 /nfs/dbraw/zinc/90/74/20/458907420.db2.gz DMLOCYCJEYCHCB-UHFFFAOYSA-N 0 2 349.437 3.199 10 10 EGCELN