smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(Nc1ccccc1OC(F)F)c1ccccc1F ZINC000003581624 181036943 /nfs/dbraw/zinc/03/69/43/181036943.db2.gz KCOXXNGHVPDCGS-UHFFFAOYSA-N 0 2 317.288 3.228 50 0 DGAALN CCOc1ccc2[nH]cc(C(=O)c3ccc(OC)cc3)c(=O)c2c1 ZINC000003906900 181055803 /nfs/dbraw/zinc/05/58/03/181055803.db2.gz GCGLCOVPSGWBOP-UHFFFAOYSA-N 0 2 323.348 3.166 50 0 DGAALN CC(=O)COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1 ZINC000005824887 181286762 /nfs/dbraw/zinc/28/67/62/181286762.db2.gz GBRRUFNAZVDPIU-UHFFFAOYSA-N 0 2 310.305 3.133 50 0 biogenic DGAALN CC(C)[C@H](NC(=O)C(F)(F)F)c1nc(-c2ccsc2)no1 ZINC000193934610 201148921 /nfs/dbraw/zinc/14/89/21/201148921.db2.gz BOKDCXYBJZKIJV-QMMMGPOBSA-N 0 2 319.308 3.174 50 0 DGAALN CCN(CC)C(=O)[C@H](c1ccccc1)[S@@](=O)c1cccs1 ZINC000194615628 201263746 /nfs/dbraw/zinc/26/37/46/201263746.db2.gz CKSAWATVFVSNPV-BTYIYWSLSA-N 0 2 321.467 3.465 50 0 DGAALN 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FC(F)(F)c1n[nH]c(Sc2cc(C(F)(F)F)ccn2)n1 ZINC000013657204 431563348 /nfs/dbraw/zinc/56/33/48/431563348.db2.gz HOWXCOQRONKAPH-UHFFFAOYSA-N 0 2 314.214 3.389 50 0 DGAALN Cn1ccc(NS(=O)(=O)c2ccc(C3CCCCC3)cc2)n1 ZINC000016978441 431613293 /nfs/dbraw/zinc/61/32/93/431613293.db2.gz OOFAINNKQZBYFN-UHFFFAOYSA-N 0 2 319.430 3.269 50 0 DGAALN Cc1cc(NS(=O)(=O)c2ccc(F)cc2)n(C2CCCC2)n1 ZINC000032611424 431785693 /nfs/dbraw/zinc/78/56/93/431785693.db2.gz IWPOHZUCNXMECY-UHFFFAOYSA-N 0 2 323.393 3.247 50 0 DGAALN CS[C@@H]1CCC[C@@H]1N(C)C(=O)c1c(O)cc(F)cc1F ZINC000089334857 431863293 /nfs/dbraw/zinc/86/32/93/431863293.db2.gz MJDKENQONKKWCS-CMPLNLGQSA-N 0 2 301.358 3.027 50 0 DGAALN O=C([O-])[C@H]1CCC[N@@H+]1Cc1coc(-c2cccc(Cl)c2)n1 ZINC000035302333 431827691 /nfs/dbraw/zinc/82/76/91/431827691.db2.gz CATKDORIZUSJMC-CYBMUJFWSA-N 0 2 306.749 3.044 50 0 DGAALN O=C([O-])[C@H]1CCC[N@H+]1Cc1coc(-c2cccc(Cl)c2)n1 ZINC000035302333 431827693 /nfs/dbraw/zinc/82/76/93/431827693.db2.gz CATKDORIZUSJMC-CYBMUJFWSA-N 0 2 306.749 3.044 50 0 DGAALN CCCN(C/C=C/c1ccccc1)C(=O)CCc1cc(=O)[nH]o1 ZINC000055270966 431979160 /nfs/dbraw/zinc/97/91/60/431979160.db2.gz JYAKTAWCPVOOPH-RMKNXTFCSA-N 0 2 314.385 3.265 50 0 DGAALN Cc1ccc(CN(Cc2nc(=O)c3sccc3[nH]2)C2CC2)o1 ZINC000052993981 431959697 /nfs/dbraw/zinc/95/96/97/431959697.db2.gz PDKCBMDWYZJXKT-UHFFFAOYSA-N 0 2 315.398 3.463 50 0 DGAALN CC(=O)C(=C(O)c1ccccc1)C(C(C)=O)=C(O)c1ccccc1 ZINC000100221172 431981161 /nfs/dbraw/zinc/98/11/61/431981161.db2.gz IIHNJBVVXUOWFC-ROUUACIJSA-N 0 2 322.360 3.163 50 0 DGAALN O=C(c1c[nH]c(-c2cc[nH]c(=O)c2)c1)c1cc(Cl)ccc1O ZINC000102859848 431999108 /nfs/dbraw/zinc/99/91/08/431999108.db2.gz BGJQDBDCWUOFGG-UHFFFAOYSA-N 0 2 314.728 3.372 50 0 DGAALN CCOc1ccncc1S(=O)(=O)Nc1cccc(SC)c1 ZINC000241911234 432817007 /nfs/dbraw/zinc/81/70/07/432817007.db2.gz UAUMGYWAJDFAIV-UHFFFAOYSA-N 0 2 324.427 3.003 50 0 DGAALN Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000005602658 302745317 /nfs/dbraw/zinc/74/53/17/302745317.db2.gz 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ZINC000044892955 431878654 /nfs/dbraw/zinc/87/86/54/431878654.db2.gz QXGLDGIXQNMSOB-UHFFFAOYSA-N 0 2 306.368 3.204 50 0 DGAALN O=C(Nc1c(O)c(Cl)cc(Cl)c1Cl)c1cnccn1 ZINC000095977874 431930983 /nfs/dbraw/zinc/93/09/83/431930983.db2.gz OFMFPGVDFRUDBV-UHFFFAOYSA-N 0 2 318.547 3.395 50 0 DGAALN CC1(C)Cc2nc3sc4c([nH]c(=S)[nH]c4=O)c3cc2CO1 ZINC000009289502 281376804 /nfs/dbraw/zinc/37/68/04/281376804.db2.gz YJGZTIYTOINAND-UHFFFAOYSA-N 0 2 319.411 3.047 50 0 DGAALN Cc1cc(C)cc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)c1 ZINC000100709016 301227042 /nfs/dbraw/zinc/22/70/42/301227042.db2.gz JDSPBMZCXUBVNI-UHFFFAOYSA-N 0 2 322.364 3.113 50 0 DGAALN CS(=O)(=O)Nc1nc(-c2ccccc2C(F)(F)F)cs1 ZINC000130078454 323212833 /nfs/dbraw/zinc/21/28/33/323212833.db2.gz GBBXPTXZNGVMBE-UHFFFAOYSA-N 0 2 322.333 3.200 50 0 DGAALN O=C(CC1CCOCC1)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000095453039 185369431 /nfs/dbraw/zinc/36/94/31/185369431.db2.gz LWZFGFUDRCBFTI-UHFFFAOYSA-N 0 2 304.173 3.454 50 0 DGAALN Cc1cnc(-c2cccc(NC(=O)c3ccc4[nH]nnc4c3)c2)o1 ZINC000066857412 432023061 /nfs/dbraw/zinc/02/30/61/432023061.db2.gz LCSBQHQFSRRYDF-UHFFFAOYSA-N 0 2 319.324 3.174 50 0 DGAALN CCOc1cc2[nH]c(=S)n(C(C)C)c(=O)c2cc1OCC ZINC000000425115 180785937 /nfs/dbraw/zinc/78/59/37/180785937.db2.gz YIAJGPRSCFIPCF-UHFFFAOYSA-N 0 2 308.403 3.437 50 0 DGAALN O=C(NC(=O)c1ccccc1)OC(C(F)(F)F)C(F)(F)F ZINC000003154027 180986631 /nfs/dbraw/zinc/98/66/31/180986631.db2.gz UUTCCYWKTDRYMX-UHFFFAOYSA-N 0 2 315.169 3.046 50 0 DGAALN O=S(=O)(Nc1nnc(-c2ccccc2)s1)c1ccccc1 ZINC000005729553 181277666 /nfs/dbraw/zinc/27/76/66/181277666.db2.gz DVLGHVAOFZJRAZ-UHFFFAOYSA-N 0 2 317.395 3.006 50 0 DGAALN O=c1cc(O)cc2occ(-c3ccc4ccccc4n3)c(O)c1-2 ZINC000005927641 181297010 /nfs/dbraw/zinc/29/70/10/181297010.db2.gz HZPUWWOFRAOANA-UHFFFAOYSA-N 0 2 305.289 3.419 50 0 biogenic DGAALN O=c1c(-c2ccc3ccccc3n2)coc2cc(O)cc(O)c12 ZINC000005927641 181297011 /nfs/dbraw/zinc/29/70/11/181297011.db2.gz HZPUWWOFRAOANA-UHFFFAOYSA-N 0 2 305.289 3.419 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3.056 50 0 DGAALN CC(=O)c1c(O)cc(C)n(-c2cccc(C(F)(F)F)c2)c1=O ZINC000016769630 278241750 /nfs/dbraw/zinc/24/17/50/278241750.db2.gz CYKUXMNBTABGBQ-UHFFFAOYSA-N 0 2 311.259 3.073 50 0 DGAALN CCOc1ccccc1NS(=O)(=O)c1cc(C)ccc1OC ZINC000000141405 431133830 /nfs/dbraw/zinc/13/38/30/431133830.db2.gz HPPHPRGBPCYCJN-UHFFFAOYSA-N 0 2 321.398 3.203 50 0 DGAALN CCOC(=O)c1c[nH]c2ccc(Oc3ccccc3)cc2c1=O ZINC000000151612 431137438 /nfs/dbraw/zinc/13/74/38/431137438.db2.gz CXYVBUFCTVWXNR-UHFFFAOYSA-N 0 2 309.321 3.497 50 0 DGAALN Cc1nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2o1 ZINC000000172226 431138587 /nfs/dbraw/zinc/13/85/87/431138587.db2.gz LGAYPWUARUXDES-UHFFFAOYSA-N 0 2 324.308 3.215 50 0 DGAALN CC(=O)n1cc(-c2c(O)c3ccccc3oc2=O)c2ccccc21 ZINC000000518134 431195151 /nfs/dbraw/zinc/19/51/51/431195151.db2.gz GTJORMGEUQRCAP-QGZVFWFLSA-N 0 2 319.316 3.187 50 0 biogenic DGAALN CCc1cc2c([nH]c(=S)n(Cc3ccccn3)c2=O)s1 ZINC000006564804 431318494 /nfs/dbraw/zinc/31/84/94/431318494.db2.gz LTAJEXYKFHURLS-UHFFFAOYSA-N 0 2 303.412 3.126 50 0 DGAALN Cc1ccc([C@@H]([NH2+]CCc2ccccc2)[P@@](=O)([O-])O)s1 ZINC000012949517 431537111 /nfs/dbraw/zinc/53/71/11/431537111.db2.gz FKVUOZZMUQSDID-AWEZNQCLSA-N 0 2 311.343 3.065 50 0 DGAALN Cc1ccc([C@@H]([NH2+]CCc2ccccc2)[P@](=O)([O-])O)s1 ZINC000012949517 431537118 /nfs/dbraw/zinc/53/71/18/431537118.db2.gz FKVUOZZMUQSDID-AWEZNQCLSA-N 0 2 311.343 3.065 50 0 DGAALN CCCCSc1nc(O)c(Cc2ccccc2F)c(=O)[nH]1 ZINC000013957207 431571532 /nfs/dbraw/zinc/57/15/32/431571532.db2.gz ZUXZRPREKVQMGS-UHFFFAOYSA-N 0 2 308.378 3.098 50 0 DGAALN O=S(=O)(Nc1ccccc1)c1ccc(-c2ccno2)s1 ZINC000036359114 431838795 /nfs/dbraw/zinc/83/87/95/431838795.db2.gz CZGAHBXXLHWTAP-UHFFFAOYSA-N 0 2 306.368 3.204 50 0 DGAALN Cc1ccc(S(=O)(=O)Nc2cccc(-n3cccn3)c2)s1 ZINC000048354242 431924502 /nfs/dbraw/zinc/92/45/02/431924502.db2.gz QCPMTWITOLCRDT-UHFFFAOYSA-N 0 2 319.411 3.043 50 0 DGAALN COc1ccccc1S(=O)(=O)Nc1cccc2cccnc21 ZINC000052536998 431956370 /nfs/dbraw/zinc/95/63/70/431956370.db2.gz 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/nfs/dbraw/zinc/17/64/46/431176446.db2.gz DMJLAILOKGWWJS-UHFFFAOYSA-N 0 2 324.332 3.499 50 0 biogenic DGAALN O=C([O-])[C@H]1CS[C@@H](c2ccc(-c3cccc(Cl)c3)o2)[NH2+]1 ZINC000002740251 431266846 /nfs/dbraw/zinc/26/68/46/431266846.db2.gz ROYDZIKUNGAOQP-MFKMUULPSA-N 0 2 309.774 3.388 50 0 DGAALN Cc1cccc2sc(NS(=O)(=O)c3ccccc3)nc21 ZINC000002865401 431273285 /nfs/dbraw/zinc/27/32/85/431273285.db2.gz OFBPEIPCOXJGEZ-UHFFFAOYSA-N 0 2 304.396 3.406 50 0 DGAALN Cc1ccc(NS(=O)(=O)c2ccccc2C(F)(F)F)nc1 ZINC000008184994 431384653 /nfs/dbraw/zinc/38/46/53/431384653.db2.gz BFZPZQFFXRHTQE-UHFFFAOYSA-N 0 2 316.304 3.210 50 0 DGAALN CCCOc1cc(C)c(C)cc1S(=O)(=O)Nc1cccnc1 ZINC000008714739 431408083 /nfs/dbraw/zinc/40/80/83/431408083.db2.gz KEJZLIWGFFHLAX-UHFFFAOYSA-N 0 2 320.414 3.288 50 0 DGAALN C[C@@H](C[NH2+][C@@H](c1ccc(F)cc1)[P@@](=O)([O-])O)c1ccccc1 ZINC000012998750 431540450 /nfs/dbraw/zinc/54/04/50/431540450.db2.gz BYMKZRBMSWTANU-BLLLJJGKSA-N 0 2 323.304 3.395 50 0 DGAALN C[C@@H](C[NH2+][C@@H](c1ccc(F)cc1)[P@](=O)([O-])O)c1ccccc1 ZINC000012998750 431540455 /nfs/dbraw/zinc/54/04/55/431540455.db2.gz BYMKZRBMSWTANU-BLLLJJGKSA-N 0 2 323.304 3.395 50 0 DGAALN O=C(c1c[nH]c2cc(Cl)ccc2c1=O)N1CCCCCC1 ZINC000031813933 431765493 /nfs/dbraw/zinc/76/54/93/431765493.db2.gz NSACMBPFOQSRKI-UHFFFAOYSA-N 0 2 304.777 3.198 50 0 DGAALN Cc1nn(C(C)C)c(C)c1NC(=O)c1c(O)cc(F)cc1F ZINC000081708090 431798811 /nfs/dbraw/zinc/79/88/11/431798811.db2.gz UMRVGFNWSMZLLC-UHFFFAOYSA-N 0 2 309.316 3.317 50 0 DGAALN CC(C)(C)n1cc(NS(=O)(=O)c2ccccc2Cl)cn1 ZINC000049419621 431940170 /nfs/dbraw/zinc/94/01/70/431940170.db2.gz DQNYVXUFACWDKG-UHFFFAOYSA-N 0 2 313.810 3.092 50 0 DGAALN Cc1cccc(S(=O)(=O)Nc2cnc(C3CC3)nc2)c1Cl ZINC000096492805 431953871 /nfs/dbraw/zinc/95/38/71/431953871.db2.gz IMOUHVSMDCEKHM-UHFFFAOYSA-N 0 2 323.805 3.117 50 0 DGAALN CC(C)N(Cc1cccnc1)C(=O)c1cc(F)c(F)c(O)c1F ZINC000097112456 431961568 /nfs/dbraw/zinc/96/15/68/431961568.db2.gz OAKHIVLQGUNOIB-UHFFFAOYSA-N 0 2 324.302 3.255 50 0 DGAALN CCn1c2ccccc2c(O)c(C(=O)Nc2cccc(C)c2)c1=O ZINC000100704288 431982630 /nfs/dbraw/zinc/98/26/30/431982630.db2.gz VYSSUTJILZHPIW-UHFFFAOYSA-N 0 2 322.364 3.288 50 0 DGAALN CCCc1cc(=O)n2[nH]cc(-c3ccc(OC)c(OC)c3)c2n1 ZINC000102599760 431995181 /nfs/dbraw/zinc/99/51/81/431995181.db2.gz IHNRNQREUILPOH-UHFFFAOYSA-N 0 2 313.357 3.072 50 0 DGAALN COc1ccc(C2=NN(c3nc4ccccc4[nH]3)C(=O)C2)cc1 ZINC000100758594 295046814 /nfs/dbraw/zinc/04/68/14/295046814.db2.gz FAFIMJLSPBZHST-UHFFFAOYSA-N 0 2 306.325 3.130 50 0 DGAALN COc1ccc(-c2cc(=O)n(-c3nc4ccccc4[nH]3)[nH]2)cc1 ZINC000100758594 295046817 /nfs/dbraw/zinc/04/68/17/295046817.db2.gz FAFIMJLSPBZHST-UHFFFAOYSA-N 0 2 306.325 3.130 50 0 DGAALN Cc1cccc(NC(=O)C2=NN(c3ccc(F)cc3)CC2=O)c1 ZINC000072311807 302004122 /nfs/dbraw/zinc/00/41/22/302004122.db2.gz RDQPRGGEBICWLU-UHFFFAOYSA-N 0 2 311.316 3.278 50 0 DGAALN Cc1cccc(NC(=O)c2c(O)c3ccccc3n(C)c2=O)c1C ZINC000100602484 302004294 /nfs/dbraw/zinc/00/42/94/302004294.db2.gz 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Cc1ccc(Nc2nnc(Cc3ccc(F)cc3)c(=O)[nH]2)c(C)c1 ZINC000005154387 181211010 /nfs/dbraw/zinc/21/10/10/181211010.db2.gz LEHKRQRZFRSPTE-UHFFFAOYSA-N 0 2 324.359 3.255 50 0 DGAALN CCOc1ccc(-c2c(C)sc3nc(=O)cc(C)n32)cc1 ZINC000005475665 181248122 /nfs/dbraw/zinc/24/81/22/181248122.db2.gz QCVPDFRPWUGBJJ-UHFFFAOYSA-N 0 2 300.383 3.439 50 0 DGAALN CCc1c(C)sc2[nH]c(=S)n(C[C@H]3CCCO3)c(=O)c12 ZINC000006006219 181305770 /nfs/dbraw/zinc/30/57/70/181305770.db2.gz KXKJAERVMXBKKD-SECBINFHSA-N 0 2 310.444 3.170 50 0 DGAALN Cc1cc(NS(=O)(=O)c2cc(C)c(Cl)cc2C)no1 ZINC000006373274 181335119 /nfs/dbraw/zinc/33/51/19/181335119.db2.gz FILUJXFYKLMISE-UHFFFAOYSA-N 0 2 300.767 3.054 50 0 DGAALN COc1cc2[nH]cc(C(=O)c3ccc(C)cc3)c(=O)c2cc1OC ZINC000006732991 181379015 /nfs/dbraw/zinc/37/90/15/181379015.db2.gz TZLCTMOWHCHBFX-UHFFFAOYSA-N 0 2 323.348 3.085 50 0 DGAALN CCc1ccccc1Nc1nnc(Cc2ccccc2)c(=O)[nH]1 ZINC000016806821 182061187 /nfs/dbraw/zinc/06/11/87/182061187.db2.gz UTZBQXNPPBZYCK-UHFFFAOYSA-N 0 2 306.369 3.474 50 0 DGAALN CSc1nn2c(nc(-c3ccc4ccccc4c3)cc2=O)[nH]1 ZINC000018240873 182100093 /nfs/dbraw/zinc/10/00/93/182100093.db2.gz XRZHMTGBKRUITM-UHFFFAOYSA-N 0 2 308.366 3.372 50 0 DGAALN CCCc1nn2c(nc(C)c(Cc3ccc(Cl)cc3)c2=O)[nH]1 ZINC000018240853 182100281 /nfs/dbraw/zinc/10/02/81/182100281.db2.gz CWWLWISWVSCCEL-UHFFFAOYSA-N 0 2 316.792 3.335 50 0 DGAALN CCC(=O)c1cccc(S(=O)(=O)Nc2cc(C)cc(C)n2)c1 ZINC000096483220 426434781 /nfs/dbraw/zinc/43/47/81/426434781.db2.gz VAUVCCKJPXGMDY-UHFFFAOYSA-N 0 2 318.398 3.092 50 0 DGAALN O=S(=O)(Nc1cccc2cccnc21)c1ccccc1F ZINC000007709435 431359765 /nfs/dbraw/zinc/35/97/65/431359765.db2.gz LBODIVLKSINRFD-UHFFFAOYSA-N 0 2 302.330 3.175 50 0 DGAALN Cc1ccc(NS(=O)(=O)c2cccc(Cl)c2Cl)nc1 ZINC000008195585 431385362 /nfs/dbraw/zinc/38/53/62/431385362.db2.gz VMKFDGZZTLOMLG-UHFFFAOYSA-N 0 2 317.197 3.498 50 0 DGAALN Cc1cc(-c2ccc(S(=O)(=O)Nc3ccccc3)s2)n[nH]1 ZINC000009686607 431444322 /nfs/dbraw/zinc/44/43/22/431444322.db2.gz VIQJZKBQPCWFRJ-UHFFFAOYSA-N 0 2 319.411 3.247 50 0 DGAALN Cc1nc2ccc(NC(=O)c3ccc4[nH]nnc4c3)cc2s1 ZINC000010556499 431467486 /nfs/dbraw/zinc/46/74/86/431467486.db2.gz BAZYLTMVOYTUQK-UHFFFAOYSA-N 0 2 309.354 3.128 50 0 DGAALN CCCCSc1nnc(-c2ccccc2NC(C)=O)c(=O)[nH]1 ZINC000013497052 431558588 /nfs/dbraw/zinc/55/85/88/431558588.db2.gz QFNVRQFVZRSSFW-UHFFFAOYSA-N 0 2 318.402 3.095 50 0 DGAALN O=C([O-])[C@H]1CCC[N@@H+]1Cc1ncc(-c2cccc(Cl)c2)o1 ZINC000035302977 431828692 /nfs/dbraw/zinc/82/86/92/431828692.db2.gz WCQHDDRJXDDEQE-GFCCVEGCSA-N 0 2 306.749 3.044 50 0 DGAALN O=C([O-])[C@H]1CCC[N@H+]1Cc1ncc(-c2cccc(Cl)c2)o1 ZINC000035302977 431828695 /nfs/dbraw/zinc/82/86/95/431828695.db2.gz WCQHDDRJXDDEQE-GFCCVEGCSA-N 0 2 306.749 3.044 50 0 DGAALN CN1CCC[C@H]1C(=O)Nc1c(O)c(Cl)cc(Cl)c1Cl ZINC000097079797 431959743 /nfs/dbraw/zinc/95/97/43/431959743.db2.gz ZGKZKUYMSXYCLI-QMMMGPOBSA-N 0 2 323.607 3.385 50 0 DGAALN CCSc1nn2c(nc(-c3cccc4ccccc43)cc2=O)[nH]1 ZINC000101403630 431984477 /nfs/dbraw/zinc/98/44/77/431984477.db2.gz XUIRGROBVJDJSN-UHFFFAOYSA-N 0 2 322.393 3.350 50 0 DGAALN Cc1csc([C@@H](C)[N@H+](C)Cc2ccccc2OCC(=O)[O-])n1 ZINC000216121134 432647736 /nfs/dbraw/zinc/64/77/36/432647736.db2.gz OAIFBLYMKNBLOE-GFCCVEGCSA-N 0 2 320.414 3.108 50 0 DGAALN Cc1csc([C@@H](C)[N@@H+](C)Cc2ccccc2OCC(=O)[O-])n1 ZINC000216121134 432647741 /nfs/dbraw/zinc/64/77/41/432647741.db2.gz OAIFBLYMKNBLOE-GFCCVEGCSA-N 0 2 320.414 3.108 50 0 DGAALN CCc1oc2cc(O)ccc2c(=O)c1-c1ccc2c(c1)OCCO2 ZINC000005686721 288667361 /nfs/dbraw/zinc/66/73/61/288667361.db2.gz RCSXFTMBTOUQMF-UHFFFAOYSA-N 0 2 324.332 3.499 50 0 biogenic DGAALN COc1ccc2c(c1)sc1nc(O)c(-c3ccccc3)c(=O)n21 ZINC000008572821 295277225 /nfs/dbraw/zinc/27/72/25/295277225.db2.gz KMYKNLACIDADFA-UHFFFAOYSA-N 0 2 324.361 3.290 50 0 DGAALN Cc1nc(C[N@H+](CCC(=O)[O-])Cc2ccc(F)c(F)c2)c(C)o1 ZINC000888097681 618625593 /nfs/dbraw/zinc/62/55/93/618625593.db2.gz YIIIXPQYENTIGK-UHFFFAOYSA-N 0 2 324.327 3.047 50 0 DGAALN Cc1nc(C[N@@H+](CCC(=O)[O-])Cc2ccc(F)c(F)c2)c(C)o1 ZINC000888097681 618625596 /nfs/dbraw/zinc/62/55/96/618625596.db2.gz YIIIXPQYENTIGK-UHFFFAOYSA-N 0 2 324.327 3.047 50 0 DGAALN C=Cc1ccc(S(=O)(=O)Nc2nnc(CCC(C)C)o2)cc1 ZINC000864089186 621735679 /nfs/dbraw/zinc/73/56/79/621735679.db2.gz MQSDEORWCBXJQJ-UHFFFAOYSA-N 0 2 321.402 3.102 50 0 DGAALN O=S(=O)(Nc1cccc2cccnc21)c1cc(F)cc(F)c1 ZINC000006659110 181366801 /nfs/dbraw/zinc/36/68/01/181366801.db2.gz WZFBMTIWOZGMMR-UHFFFAOYSA-N 0 2 320.320 3.314 50 0 DGAALN COc1cccc(Nc2cc(C(=O)[O-])[nH+]c3ccc(C)cc23)c1 ZINC000021657785 182282824 /nfs/dbraw/zinc/28/28/24/182282824.db2.gz DCURGPIICIOWKW-UHFFFAOYSA-N 0 2 308.337 3.416 50 0 DGAALN O=C(NCc1ccc(-c2nc3cnccc3o2)cc1)c1ccco1 ZINC000032100275 182634957 /nfs/dbraw/zinc/63/49/57/182634957.db2.gz NQTUDKYWFMSMJT-UHFFFAOYSA-N 0 2 319.320 3.413 50 0 DGAALN CCOC(=O)c1sc2c(ccc(Br)c2O)c1N ZINC000019925130 400188391 /nfs/dbraw/zinc/18/83/91/400188391.db2.gz BTUMVUSSXJURNO-UHFFFAOYSA-N 0 2 316.176 3.128 50 0 DGAALN Cc1nc(NS(=O)(=O)c2cccc3cccnc32)sc1C ZINC000095962208 426378387 /nfs/dbraw/zinc/37/83/87/426378387.db2.gz SAXPEVSSVNQFOJ-UHFFFAOYSA-N 0 2 319.411 3.109 50 0 DGAALN O=C([O-])c1c2ccccc2nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000000125838 431131064 /nfs/dbraw/zinc/13/10/64/431131064.db2.gz WWVSDQYFRSUJAZ-UHFFFAOYSA-N 0 2 318.376 3.491 50 0 DGAALN O=C([O-])c1c2ccccc2nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000000125838 431131072 /nfs/dbraw/zinc/13/10/72/431131072.db2.gz WWVSDQYFRSUJAZ-UHFFFAOYSA-N 0 2 318.376 3.491 50 0 DGAALN OC1=C[C@](O)(C(F)(F)C(F)(F)F)Oc2ccc(Cl)cc21 ZINC000000307342 431162388 /nfs/dbraw/zinc/16/23/88/431162388.db2.gz RAGNJUVFRICLPK-SECBINFHSA-N 0 2 316.609 3.191 50 0 DGAALN O=C1C[C@](O)(C(F)(F)C(F)(F)F)Oc2ccc(Cl)cc21 ZINC000000307342 431162392 /nfs/dbraw/zinc/16/23/92/431162392.db2.gz RAGNJUVFRICLPK-SECBINFHSA-N 0 2 316.609 3.191 50 0 DGAALN CC1(C)CC(=O)c2c(O)cc(=O)n(-c3cccc(Cl)c3)c2C1 ZINC000000344241 431167548 /nfs/dbraw/zinc/16/75/48/431167548.db2.gz VEKYARKTHZYQAW-UHFFFAOYSA-N 0 2 317.772 3.352 50 0 DGAALN Cc1ccc(S(=O)(=O)Nc2nc3cc(C)c(C)cc3[nH]2)cc1 ZINC000000382813 431173918 /nfs/dbraw/zinc/17/39/18/431173918.db2.gz YEPIATXGQMZVLR-UHFFFAOYSA-N 0 2 315.398 3.289 50 0 DGAALN O=S(=O)(Nc1cccnc1)c1c(Cl)cccc1Cl ZINC000000465516 431188377 /nfs/dbraw/zinc/18/83/77/431188377.db2.gz MNTNSXGAJQLXPT-UHFFFAOYSA-N 0 2 303.170 3.189 50 0 DGAALN O=C([O-])[C@H]1CS[C@H](c2cccc(Oc3ccccc3)c2)[NH2+]1 ZINC000002499709 431256143 /nfs/dbraw/zinc/25/61/43/431256143.db2.gz CLZYGVBASLYBCE-HUUCEWRRSA-N 0 2 301.367 3.267 50 0 DGAALN COc1ccccc1-c1cc(=O)n(-c2nc3ccccc3s2)[nH]1 ZINC000009305467 431426117 /nfs/dbraw/zinc/42/61/17/431426117.db2.gz PEEOWJSNOGUWOP-UHFFFAOYSA-N 0 2 323.377 3.451 50 0 DGAALN CCOc1cc(C)c(C)cc1S(=O)(=O)Nc1cc(C)ccn1 ZINC000009061860 431421859 /nfs/dbraw/zinc/42/18/59/431421859.db2.gz RPYVUVNCBJGCJG-UHFFFAOYSA-N 0 2 320.414 3.206 50 0 DGAALN COc1ccc(F)cc1S(=O)(=O)Nc1cccc(Cl)c1 ZINC000010301894 431461133 /nfs/dbraw/zinc/46/11/33/431461133.db2.gz GFGWRRZOQBTVDH-UHFFFAOYSA-N 0 2 315.753 3.289 50 0 DGAALN Cc1ccc(NC(=O)c2c(O)c3ccccc3[nH]c2=O)c(C)c1 ZINC000009329701 431431255 /nfs/dbraw/zinc/43/12/55/431431255.db2.gz KNCOVCDGLKVVGL-UHFFFAOYSA-N 0 2 308.337 3.103 50 0 DGAALN CCc1ccccc1NC(=O)c1c(O)c2ccccc2[nH]c1=O ZINC000012414618 431507285 /nfs/dbraw/zinc/50/72/85/431507285.db2.gz ZVQADBFLWZQTBK-UHFFFAOYSA-N 0 2 308.337 3.048 50 0 DGAALN CS[C@H]1CC[C@@H](N(C)C(=O)c2c(O)cc(F)cc2F)C1 ZINC000096475453 431952333 /nfs/dbraw/zinc/95/23/33/431952333.db2.gz XVCBTHMIGDTYRP-ZJUUUORDSA-N 0 2 301.358 3.027 50 0 DGAALN c1[nH]nc2c1C[N@H+](Cc1cc(C[NH+]3CCCCC3)cs1)CC2 ZINC000216209879 432647505 /nfs/dbraw/zinc/64/75/05/432647505.db2.gz XDBSBSUPBAJVQQ-UHFFFAOYSA-N 0 2 316.474 3.015 50 0 DGAALN O=S(=O)(Nc1nncs1)c1ccccc1-c1ccccc1 ZINC000095439257 304767981 /nfs/dbraw/zinc/76/79/81/304767981.db2.gz AOOYUDREDYRHGC-UHFFFAOYSA-N 0 2 317.395 3.006 50 0 DGAALN Cc1nn(C(C)C)c(C)c1NS(=O)(=O)c1ccc(F)cc1 ZINC000038103974 302730849 /nfs/dbraw/zinc/73/08/49/302730849.db2.gz MYOOANOGUNCTFV-UHFFFAOYSA-N 0 2 311.382 3.021 50 0 DGAALN O=c1c(-c2cnn(-c3ccccc3)c2)coc2cc(O)ccc12 ZINC000006557741 304815346 /nfs/dbraw/zinc/81/53/46/304815346.db2.gz SNBGJFLBMNUDEU-UHFFFAOYSA-N 0 2 304.305 3.351 50 0 DGAALN CC(C)C(=O)Nc1ccc([N@@H+]2CCC[C@H](C)C2)cc1C(=O)[O-] ZINC000064588884 432009515 /nfs/dbraw/zinc/00/95/15/432009515.db2.gz JOOKSUSZEJVBPO-LBPRGKRZSA-N 0 2 304.390 3.216 50 0 DGAALN CC(C)C(=O)Nc1ccc([N@H+]2CCC[C@H](C)C2)cc1C(=O)[O-] ZINC000064588884 432009518 /nfs/dbraw/zinc/00/95/18/432009518.db2.gz JOOKSUSZEJVBPO-LBPRGKRZSA-N 0 2 304.390 3.216 50 0 DGAALN Cc1ccc2[nH]c(C[N@@H+](C)Cc3ccccc3C(=O)[O-])nc2c1 ZINC000067491156 432031762 /nfs/dbraw/zinc/03/17/62/432031762.db2.gz KUKIIJDJPVRIDX-UHFFFAOYSA-N 0 2 309.369 3.202 50 0 DGAALN Cc1ccc2[nH]c(C[N@H+](C)Cc3ccccc3C(=O)[O-])nc2c1 ZINC000067491156 432031764 /nfs/dbraw/zinc/03/17/64/432031764.db2.gz KUKIIJDJPVRIDX-UHFFFAOYSA-N 0 2 309.369 3.202 50 0 DGAALN Cc1ccc2nc(C[N@@H+](C)Cc3ccccc3C(=O)[O-])[nH]c2c1 ZINC000067491156 432031766 /nfs/dbraw/zinc/03/17/66/432031766.db2.gz KUKIIJDJPVRIDX-UHFFFAOYSA-N 0 2 309.369 3.202 50 0 DGAALN Cc1ccc2nc(C[N@H+](C)Cc3ccccc3C(=O)[O-])[nH]c2c1 ZINC000067491156 432031767 /nfs/dbraw/zinc/03/17/67/432031767.db2.gz KUKIIJDJPVRIDX-UHFFFAOYSA-N 0 2 309.369 3.202 50 0 DGAALN O=C([O-])[C@H]1CS[C@@H](c2ccc(OCc3ccccc3)cc2)[NH2+]1 ZINC000004553693 181124060 /nfs/dbraw/zinc/12/40/60/181124060.db2.gz QLDGBUNDYTVRIZ-CVEARBPZSA-N 0 2 315.394 3.054 50 0 DGAALN CCc1c(NC(=O)C2CCOCC2)cnn1-c1cccc(C)c1 ZINC000192152350 200828803 /nfs/dbraw/zinc/82/88/03/200828803.db2.gz DESXRQCXOGEWKB-UHFFFAOYSA-N 0 2 313.401 3.108 50 0 DGAALN CC(C)Oc1ccc(COc2coc(CO)cc2=O)cc1Cl ZINC000194651381 201268058 /nfs/dbraw/zinc/26/80/58/201268058.db2.gz QWEZOACJZLXLIU-UHFFFAOYSA-N 0 2 324.760 3.152 50 0 DGAALN CC[C@@H](C)c1ccccc1NS(=O)(=O)c1cnn(CC)c1 ZINC000006698848 181372052 /nfs/dbraw/zinc/37/20/52/181372052.db2.gz HAUOKWGHGKRIHX-GFCCVEGCSA-N 0 2 307.419 3.217 50 0 DGAALN CC1=C(C(=O)NCc2ccccc2C)C2(CCCCC2)OC1=O ZINC000006932905 181407669 /nfs/dbraw/zinc/40/76/69/181407669.db2.gz CSPFRIMPWKYKQS-UHFFFAOYSA-N 0 2 313.397 3.187 50 0 biogenic DGAALN CC(=O)Nc1cc(C)nn1-c1nc(-c2ccc(F)cc2)cs1 ZINC000012441972 181763023 /nfs/dbraw/zinc/76/30/23/181763023.db2.gz MVNPDFRZNNOGHN-UHFFFAOYSA-N 0 2 316.361 3.402 50 0 DGAALN CCC1(CC)C[C@@H]1C(=O)N1CCCC[C@@H]1CCn1cc[nH+]c1 ZINC000020637815 182241431 /nfs/dbraw/zinc/24/14/31/182241431.db2.gz LMLQOUYDEPPDHK-HZPDHXFCSA-N 0 2 303.450 3.481 50 0 DGAALN CCC1(CC)C[C@H]1C(=O)N1CCCC[C@H]1CCn1cc[nH+]c1 ZINC000020637827 182241564 /nfs/dbraw/zinc/24/15/64/182241564.db2.gz LMLQOUYDEPPDHK-HOTGVXAUSA-N 0 2 303.450 3.481 50 0 DGAALN O=C([O-])[C@H]1CS[C@@H](c2ccc(Cc3ccccc3)s2)[NH2+]1 ZINC000020606354 182238030 /nfs/dbraw/zinc/23/80/30/182238030.db2.gz FMYDWHZSFCIYSK-OCCSQVGLSA-N 0 2 305.424 3.127 50 0 DGAALN COc1ccc(-c2noc(-c3c[nH]c4ccccc4c3=O)n2)cc1 ZINC000020737533 182245107 /nfs/dbraw/zinc/24/51/07/182245107.db2.gz JTIFMZMTTCDEMU-UHFFFAOYSA-N 0 2 319.320 3.254 50 0 DGAALN CCCCOc1cc(C)ccc1S(=O)(=O)Nc1ccccn1 ZINC000041091720 183164379 /nfs/dbraw/zinc/16/43/79/183164379.db2.gz MIXKHNQFEUSLIL-UHFFFAOYSA-N 0 2 320.414 3.370 50 0 DGAALN O=S(=O)(Nc1cccc(N2CCCC2)c1)c1cccs1 ZINC000041371814 183187318 /nfs/dbraw/zinc/18/73/18/183187318.db2.gz WVVAORIJLCOFPX-UHFFFAOYSA-N 0 2 308.428 3.149 50 0 DGAALN Cc1ccc(NC(=O)Cc2n[nH]c(-c3ccccc3)n2)c(C)c1 ZINC000065232541 184316235 /nfs/dbraw/zinc/31/62/35/184316235.db2.gz ZOXSDRDMJXUQKL-UHFFFAOYSA-N 0 2 306.369 3.270 50 0 DGAALN CCCOc1cc(C)ccc1S(=O)(=O)Nc1cc(C)ccn1 ZINC000041096161 425851644 /nfs/dbraw/zinc/85/16/44/425851644.db2.gz YJGMUJRVFXJOTK-UHFFFAOYSA-N 0 2 320.414 3.288 50 0 DGAALN O=C([O-])[C@@H]1CS[C@H](c2cccc(OCc3ccccc3)c2)[NH2+]1 ZINC000000089183 431121649 /nfs/dbraw/zinc/12/16/49/431121649.db2.gz YRLVPSPXIOQZLQ-JKSUJKDBSA-N 0 2 315.394 3.054 50 0 DGAALN COc1ccc(-c2csc(N3N=C(C)[C@H](C)C3=O)n2)cc1 ZINC000000274933 431158541 /nfs/dbraw/zinc/15/85/41/431158541.db2.gz WLMFAVQCCLKVMA-VIFPVBQESA-N 0 2 301.371 3.177 50 0 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Cc1cccc(NS(=O)(=O)c2ccc(Cl)cc2Cl)n1 ZINC000008678522 431404800 /nfs/dbraw/zinc/40/48/00/431404800.db2.gz HQDIUXTYKJTJMO-UHFFFAOYSA-N 0 2 317.197 3.498 50 0 DGAALN Cc1ccccc1-c1cc(NS(=O)(=O)c2ccccc2)[nH]n1 ZINC000075094444 431451318 /nfs/dbraw/zinc/45/13/18/431451318.db2.gz PAWZOVKHLUYGNU-UHFFFAOYSA-N 0 2 313.382 3.186 50 0 DGAALN CC(C)Oc1ccccc1Nc1nnc(-c2ccccc2)c(=O)[nH]1 ZINC000011905827 431487424 /nfs/dbraw/zinc/48/74/24/431487424.db2.gz FZNRFPHRXLWMQJ-UHFFFAOYSA-N 0 2 322.368 3.363 50 0 DGAALN CCOC(=O)C1C(=O)C(=O)N(c2ccccc2)[C@@H]1c1ccccc1 ZINC000019626054 431617633 /nfs/dbraw/zinc/61/76/33/431617633.db2.gz NHWAAZXZONZXPH-MRXNPFEDSA-N 0 2 323.348 3.150 50 0 DGAALN O=S(=O)(Nc1cccnc1)c1ccc(F)cc1C(F)(F)F ZINC000078556706 431682480 /nfs/dbraw/zinc/68/24/80/431682480.db2.gz RVJACLMOSRCKSJ-UHFFFAOYSA-N 0 2 320.267 3.040 50 0 DGAALN CCCC[C@H](CC)C(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000032945652 431803698 /nfs/dbraw/zinc/80/36/98/431803698.db2.gz XABFXQSMAACBNZ-NSHDSACASA-N 0 2 321.446 3.159 50 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431215768 /nfs/dbraw/zinc/21/57/68/431215768.db2.gz OCWNRGGAYHHHSI-UHFFFAOYSA-N 0 2 319.368 3.299 50 0 DGAALN O=c1[nH]c(Nc2ccccc2)nnc1Cc1ccccc1Cl ZINC000008553738 431402844 /nfs/dbraw/zinc/40/28/44/431402844.db2.gz HUOQFXZOCQJRQF-UHFFFAOYSA-N 0 2 312.760 3.153 50 0 DGAALN Cn1cccc1[C@@H]1CCCN1Cc1nc(=O)c2sccc2[nH]1 ZINC000035399822 431830591 /nfs/dbraw/zinc/83/05/91/431830591.db2.gz QDXJQUVDHYDFEZ-ZDUSSCGKSA-N 0 2 314.414 3.073 50 0 DGAALN O=S(=O)(Nc1ccc(F)cc1)c1cc(-c2ccno2)cs1 ZINC000044922048 431879398 /nfs/dbraw/zinc/87/93/98/431879398.db2.gz BIFGLFULTUEPEG-UHFFFAOYSA-N 0 2 324.358 3.343 50 0 DGAALN Cn1nccc1NC(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000097103418 303067789 /nfs/dbraw/zinc/06/77/89/303067789.db2.gz XUOVFSDEFAIRDI-UHFFFAOYSA-N 0 2 301.133 3.077 50 0 DGAALN O=C(N=c1ccc(-c2ccccc2)n[nH]1)C1(C(F)F)CCCC1 ZINC000567513026 315427158 /nfs/dbraw/zinc/42/71/58/315427158.db2.gz TZUFPISXVZOAFH-UHFFFAOYSA-N 0 2 317.339 3.330 50 0 DGAALN Cc1cc(C(=O)CS(=O)(=O)c2ccccc2)c(C)n1C1CC1 ZINC000062687930 323209885 /nfs/dbraw/zinc/20/98/85/323209885.db2.gz SDXYJKMOXYFBHC-UHFFFAOYSA-N 0 2 317.410 3.096 50 0 DGAALN CC(C)(C)c1cc(NS(=O)(=O)Cc2ccccc2F)on1 ZINC000186594685 500600237 /nfs/dbraw/zinc/60/02/37/500600237.db2.gz GWUCOMVEQYNAQT-UHFFFAOYSA-N 0 2 312.366 3.053 50 0 DGAALN Cc1ccc(-c2cc3[nH]c(-c4cnccn4)nc(=O)c3s2)cc1 ZINC000054754323 500965830 /nfs/dbraw/zinc/96/58/30/500965830.db2.gz SBOHLUMHVFNBKU-UHFFFAOYSA-N 0 2 320.377 3.417 50 0 DGAALN CC(C)n1cc(S(=O)(=O)Nc2cccc3c2CCCC3)cn1 ZINC000072239322 191083095 /nfs/dbraw/zinc/08/30/95/191083095.db2.gz YZWKJEZDHRCTFC-UHFFFAOYSA-N 0 2 319.430 3.144 50 0 DGAALN Cc1ccccc1NC(=O)Nc1cn(C)c(=O)c2ccccc12 ZINC000006932237 181407987 /nfs/dbraw/zinc/40/79/87/181407987.db2.gz KHQMGFAZMQGUBO-UHFFFAOYSA-N 0 2 307.353 3.491 50 0 DGAALN C[C@@H]1C[C@@H](C)CN(C(=O)Nc2cn(C)c(=O)c3ccccc23)C1 ZINC000006932022 181408087 /nfs/dbraw/zinc/40/80/87/181408087.db2.gz WBHHXUMLZWSOGC-CHWSQXEVSA-N 0 2 313.401 3.048 50 0 DGAALN Cc1cccc2c(C)nc(Nc3ncc4c(n3)CCCC4=O)nc12 ZINC000009487098 181624807 /nfs/dbraw/zinc/62/48/07/181624807.db2.gz NVUUAIOEGFKWFN-UHFFFAOYSA-N 0 2 319.368 3.299 50 0 DGAALN COCCCn1c(=O)c2c([nH]c1=S)sc1c2CC[C@@H](C)C1 ZINC000017066511 182073862 /nfs/dbraw/zinc/07/38/62/182073862.db2.gz QODWCVFQTQBVJV-SECBINFHSA-N 0 2 324.471 3.282 50 0 DGAALN CCCc1ccccc1NC(=O)c1ccc(-n2cnnn2)c(C)c1 ZINC000024505252 182382138 /nfs/dbraw/zinc/38/21/38/182382138.db2.gz DYORPQGEVHQPIB-UHFFFAOYSA-N 0 2 321.384 3.176 50 0 DGAALN O=C([O-])[C@H]1CCC[N@@H+]1Cc1ccc(Cl)cc1Br ZINC000132978073 196301179 /nfs/dbraw/zinc/30/11/79/196301179.db2.gz FMSOBBFATUBYFJ-LLVKDONJSA-N 0 2 318.598 3.152 50 0 DGAALN O=C([O-])[C@H]1CCC[N@H+]1Cc1ccc(Cl)cc1Br ZINC000132978073 196301181 /nfs/dbraw/zinc/30/11/81/196301181.db2.gz FMSOBBFATUBYFJ-LLVKDONJSA-N 0 2 318.598 3.152 50 0 DGAALN Cc1cnc(NS(=O)(=O)c2ccccc2C(F)(F)F)s1 ZINC000057721804 425896799 /nfs/dbraw/zinc/89/67/99/425896799.db2.gz IOAUIWWTEWYZKA-UHFFFAOYSA-N 0 2 322.333 3.271 50 0 DGAALN Cc1c(Cl)ccc(S(=O)(=O)Nc2cccnc2)c1Cl ZINC000000127836 431131994 /nfs/dbraw/zinc/13/19/94/431131994.db2.gz AHMACNTYWDYETJ-UHFFFAOYSA-N 0 2 317.197 3.498 50 0 DGAALN Cc1cc(C)c(S(=O)(=O)Nc2ccc(Cl)cn2)c(C)c1 ZINC000000303921 431162441 /nfs/dbraw/zinc/16/24/41/431162441.db2.gz XZUJJEKUEVIAIW-UHFFFAOYSA-N 0 2 310.806 3.461 50 0 DGAALN Cc1cccc(C)c1NC(=O)c1c(O)n(C)c2ccccc2c1=O ZINC000001257993 431217937 /nfs/dbraw/zinc/21/79/37/431217937.db2.gz MKIBNVYCRYYVTN-UHFFFAOYSA-N 0 2 322.364 3.113 50 0 DGAALN Cc1cccc(C)c1NC(=O)c1c(O)c2ccccc2n(C)c1=O ZINC000001257993 431217942 /nfs/dbraw/zinc/21/79/42/431217942.db2.gz MKIBNVYCRYYVTN-UHFFFAOYSA-N 0 2 322.364 3.113 50 0 DGAALN O=C([O-])[C@@H]1CS[C@H](c2cccc(Oc3ccccc3)c2)[NH2+]1 ZINC000002499713 431253802 /nfs/dbraw/zinc/25/38/02/431253802.db2.gz CLZYGVBASLYBCE-LSDHHAIUSA-N 0 2 301.367 3.267 50 0 DGAALN O=C([O-])[C@@H]1CS[C@@H](c2ccc(-c3cccc(Cl)c3)o2)[NH2+]1 ZINC000002740253 431267300 /nfs/dbraw/zinc/26/73/00/431267300.db2.gz ROYDZIKUNGAOQP-GWCFXTLKSA-N 0 2 309.774 3.388 50 0 DGAALN 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/nfs/dbraw/zinc/81/66/76/432816676.db2.gz RTJSAHODIOYIMJ-UHFFFAOYSA-N 0 2 311.234 3.152 50 0 DGAALN COc1ccc(C(=O)[C@H](C)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000000614877 295099771 /nfs/dbraw/zinc/09/97/71/295099771.db2.gz YEIAKVBPNVDJAR-ZDUSSCGKSA-N 0 2 318.394 3.049 50 0 DGAALN O=c1c2ccccc2nc(-c2ccccc2Br)n1O ZINC000001270701 304816181 /nfs/dbraw/zinc/81/61/81/304816181.db2.gz BNESCTMDEOGSHO-UHFFFAOYSA-N 0 2 317.142 3.063 50 0 DGAALN Cc1noc(C)c1NS(=O)(=O)c1cccc(C(F)(F)F)c1 ZINC000084025628 192396466 /nfs/dbraw/zinc/39/64/66/192396466.db2.gz NYRVNPXZQBMGBL-UHFFFAOYSA-N 0 2 320.292 3.111 50 0 DGAALN CCOc1ccc2[nH]cc(C(=O)c3ccc(F)cc3)c(=O)c2c1 ZINC000067172453 432028144 /nfs/dbraw/zinc/02/81/44/432028144.db2.gz PVQNVDMJSFDELI-UHFFFAOYSA-N 0 2 311.312 3.297 50 0 DGAALN COc1cccc(NS(=O)(=O)c2ccc(Cl)cc2F)c1 ZINC000003347780 181009953 /nfs/dbraw/zinc/00/99/53/181009953.db2.gz PDQLFSAZHHABNU-UHFFFAOYSA-N 0 2 315.753 3.289 50 0 DGAALN Cc1noc(C)c1S(=O)(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000004884294 181167973 /nfs/dbraw/zinc/16/79/73/181167973.db2.gz YDHHTJGYDGAEBE-UHFFFAOYSA-N 0 2 320.292 3.111 50 0 DGAALN COc1ccc(Oc2coc3cc(O)cc(O)c3c2=O)cc1 ZINC000005910963 181295583 /nfs/dbraw/zinc/29/55/83/181295583.db2.gz CQMQUCXHHMUNAB-UHFFFAOYSA-N 0 2 300.266 3.005 50 0 biogenic DGAALN CC[C@H](C)c1ccccc1NS(=O)(=O)c1cnn(CC)c1 ZINC000006698849 181372060 /nfs/dbraw/zinc/37/20/60/181372060.db2.gz HAUOKWGHGKRIHX-LBPRGKRZSA-N 0 2 307.419 3.217 50 0 DGAALN CC(C)(C)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)no1 ZINC000006706455 181375374 /nfs/dbraw/zinc/37/53/74/181375374.db2.gz UCIDJRUJIJNRSF-UHFFFAOYSA-N 0 2 314.794 3.426 50 0 DGAALN COc1ccc2cc([C@H](C)C(=O)Nc3nncs3)ccc2c1 ZINC000021214477 182269658 /nfs/dbraw/zinc/26/96/58/182269658.db2.gz TUJRDRLYMMYUDX-JTQLQIEISA-N 0 2 313.382 3.442 50 0 DGAALN COc1ccc(SCc2nc(=O)c3sccc3[nH]2)cc1 ZINC000024942930 182395087 /nfs/dbraw/zinc/39/50/87/182395087.db2.gz XKMBPKMMNLWUSN-UHFFFAOYSA-N 0 2 304.396 3.286 50 0 DGAALN CCOc1ccc(NC(=O)Cc2n[nH]c(-c3ccccc3)n2)cc1 ZINC000065232546 184316735 /nfs/dbraw/zinc/31/67/35/184316735.db2.gz WQPDVUWWLLLWCZ-UHFFFAOYSA-N 0 2 322.368 3.052 50 0 DGAALN CC(C)c1cc([C@@H]2CCC[N@@H+]2Cc2ncccc2C(=O)[O-])no1 ZINC000065501120 184355461 /nfs/dbraw/zinc/35/54/61/184355461.db2.gz NZSYJZCHDBKOCF-HNNXBMFYSA-N 0 2 315.373 3.228 50 0 DGAALN CC(C)c1cc([C@@H]2CCC[N@H+]2Cc2ncccc2C(=O)[O-])no1 ZINC000065501120 184355463 /nfs/dbraw/zinc/35/54/63/184355463.db2.gz NZSYJZCHDBKOCF-HNNXBMFYSA-N 0 2 315.373 3.228 50 0 DGAALN O=C(NCc1cc2ccccc2[nH]1)c1cc(F)c(F)c(O)c1F ZINC000097374757 400285907 /nfs/dbraw/zinc/28/59/07/400285907.db2.gz NHXYVAUIXYQNLK-UHFFFAOYSA-N 0 2 320.270 3.221 50 0 DGAALN COc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1 ZINC000000102490 431126515 /nfs/dbraw/zinc/12/65/15/431126515.db2.gz HYZNPJPJBGTYEY-UHFFFAOYSA-N 0 2 320.395 3.106 50 0 DGAALN O=c1c2c([nH]c(=S)n1C[C@H]1CCCO1)sc1c2CCCC1 ZINC000006279546 431315964 /nfs/dbraw/zinc/31/59/64/431315964.db2.gz BQTGCYKYZJCORG-SECBINFHSA-N 0 2 322.455 3.178 50 0 DGAALN Cc1cccc(NS(=O)(=O)c2ccc(-c3cc[nH]n3)s2)c1 ZINC000075351867 431470124 /nfs/dbraw/zinc/47/01/24/431470124.db2.gz PACYZDROMMKANL-UHFFFAOYSA-N 0 2 319.411 3.247 50 0 DGAALN C[C@H](C[NH2+][C@@H](c1ccc(F)cc1)[P@@](=O)([O-])O)c1ccccc1 ZINC000012998752 431541255 /nfs/dbraw/zinc/54/12/55/431541255.db2.gz BYMKZRBMSWTANU-MLGOLLRUSA-N 0 2 323.304 3.395 50 0 DGAALN C[C@H](C[NH2+][C@@H](c1ccc(F)cc1)[P@](=O)([O-])O)c1ccccc1 ZINC000012998752 431541261 /nfs/dbraw/zinc/54/12/61/431541261.db2.gz BYMKZRBMSWTANU-MLGOLLRUSA-N 0 2 323.304 3.395 50 0 DGAALN Cc1cc2cc(NS(=O)(=O)c3ccccc3F)ccc2[nH]1 ZINC000031721947 431764363 /nfs/dbraw/zinc/76/43/63/431764363.db2.gz OCDVKTBQJXYQOW-UHFFFAOYSA-N 0 2 304.346 3.416 50 0 DGAALN Cc1noc(C)c1NS(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000084025616 431812869 /nfs/dbraw/zinc/81/28/69/431812869.db2.gz JQVZOSXKYGOADW-UHFFFAOYSA-N 0 2 320.292 3.111 50 0 DGAALN O=C1OCCC1=C(O)c1cc2ccccc2n1Cc1ccccc1 ZINC000085421498 431839873 /nfs/dbraw/zinc/83/98/73/431839873.db2.gz 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/nfs/dbraw/zinc/37/03/03/185370303.db2.gz LGBOCHNDVYLPLJ-UHFFFAOYSA-N 0 2 315.345 3.019 50 0 DGAALN CC(C)c1ccc(NS(=O)(=O)c2cnn(C(C)C)c2)cc1 ZINC000072239268 191083175 /nfs/dbraw/zinc/08/31/75/191083175.db2.gz KFPWPOXLVLEQJN-UHFFFAOYSA-N 0 2 307.419 3.388 50 0 DGAALN CCc1c(NC(=O)c2cc(C)no2)cnn1-c1cccc(C)c1 ZINC000192152381 200828746 /nfs/dbraw/zinc/82/87/46/200828746.db2.gz CHCTUADRBNJZKS-UHFFFAOYSA-N 0 2 310.357 3.292 50 0 DGAALN CCOc1ccc(S(=O)(=O)Nc2cc(C(C)(C)C)on2)cc1 ZINC000006706584 181375441 /nfs/dbraw/zinc/37/54/41/181375441.db2.gz SFZPEKMSMPPQGX-UHFFFAOYSA-N 0 2 324.402 3.172 50 0 DGAALN COC[C@H](C)Nc1nc(-c2ccc(NC(C)=O)cc2F)cs1 ZINC000008225423 181536992 /nfs/dbraw/zinc/53/69/92/181536992.db2.gz XKPWBRMXSWUOEA-VIFPVBQESA-N 0 2 323.393 3.354 50 0 DGAALN CC(=O)C(=C(O)c1ccccc1)C(C(C)=O)=C(O)c1ccccc1 ZINC000035939903 182790964 /nfs/dbraw/zinc/79/09/64/182790964.db2.gz IIHNJBVVXUOWFC-QZTJIDSGSA-N 0 2 322.360 3.163 50 0 DGAALN Cc1nc([C@H](C)[N@H+](C)Cc2ncccc2C(=O)[O-])c(C)s1 ZINC000065470000 184350775 /nfs/dbraw/zinc/35/07/75/184350775.db2.gz NZMDPJWULYNSSM-VIFPVBQESA-N 0 2 305.403 3.046 50 0 DGAALN Cc1nc([C@H](C)[N@@H+](C)Cc2ncccc2C(=O)[O-])c(C)s1 ZINC000065470000 184350776 /nfs/dbraw/zinc/35/07/76/184350776.db2.gz NZMDPJWULYNSSM-VIFPVBQESA-N 0 2 305.403 3.046 50 0 DGAALN O=C([O-])c1ccc[nH+]c1N1CCc2cccc(C(F)(F)F)c2C1 ZINC000629769752 401085284 /nfs/dbraw/zinc/08/52/84/401085284.db2.gz RRMAHRNPNVBUOV-UHFFFAOYSA-N 0 2 322.286 3.361 50 0 DGAALN Cc1oncc1NS(=O)(=O)c1ccc(C(C)(C)C)s1 ZINC000089495125 401225840 /nfs/dbraw/zinc/22/58/40/401225840.db2.gz QQLBJKUVAYKOFO-UHFFFAOYSA-N 0 2 300.405 3.143 50 0 DGAALN O=S(=O)(Nc1nc2c(cccc2F)s1)c1cccs1 ZINC000008864735 431416163 /nfs/dbraw/zinc/41/61/63/431416163.db2.gz QSLCFIHZOWEDIL-UHFFFAOYSA-N 0 2 314.388 3.298 50 0 DGAALN CC(=O)c1cnc(Nc2nc(C)c3ccc(C)cc3n2)nc1C ZINC000009089614 431421513 /nfs/dbraw/zinc/42/15/13/431421513.db2.gz FZBPPXGZWOKOGX-UHFFFAOYSA-N 0 2 307.357 3.291 50 0 DGAALN CCOc1ccccc1NS(=O)(=O)c1cc(F)ccc1F 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3.071 50 0 DGAALN CC1=NN(c2nc3ccccc3[nH]2)C(=O)[C@H]1Cc1ccccc1 ZINC000095545636 185379229 /nfs/dbraw/zinc/37/92/29/185379229.db2.gz XQRSXNVBOLGUNI-AWEZNQCLSA-N 0 2 304.353 3.144 50 0 DGAALN Cc1[nH]n(-c2nc3ccccc3[nH]2)c(=O)c1Cc1ccccc1 ZINC000095545636 185379230 /nfs/dbraw/zinc/37/92/30/185379230.db2.gz XQRSXNVBOLGUNI-AWEZNQCLSA-N 0 2 304.353 3.144 50 0 DGAALN Cc1ccc2c(Cc3nc(-c4ccccc4)n[nH]3)cc(=O)oc2c1 ZINC000063883042 432007622 /nfs/dbraw/zinc/00/76/22/432007622.db2.gz FZCIMHNISXIABU-UHFFFAOYSA-N 0 2 317.348 3.477 50 0 DGAALN Cc1ccc2c(Cc3nnc(-c4ccccc4)[nH]3)cc(=O)oc2c1 ZINC000063883042 432007623 /nfs/dbraw/zinc/00/76/23/432007623.db2.gz FZCIMHNISXIABU-UHFFFAOYSA-N 0 2 317.348 3.477 50 0 DGAALN Cc1nc2ccc(NS(=O)(=O)c3cccs3)cc2nc1C ZINC000003997582 181060577 /nfs/dbraw/zinc/06/05/77/181060577.db2.gz HDDHFLQEQLOEAB-UHFFFAOYSA-N 0 2 319.411 3.109 50 0 DGAALN CCc1cc2c(cc1O)occ(-n1cnc3ccccc31)c2=O ZINC000004079707 181070575 /nfs/dbraw/zinc/07/05/75/181070575.db2.gz KHSMWQLOSRGSON-UHFFFAOYSA-N 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CCOc1ccc2[nH]cc(C(=O)c3cccc(OC)c3)c(=O)c2c1 ZINC000000248809 431153454 /nfs/dbraw/zinc/15/34/54/431153454.db2.gz RMYZPAICRJTEEG-UHFFFAOYSA-N 0 2 323.348 3.166 50 0 DGAALN Cc1cccn2cc(-c3cccc(NC(=O)CCC(=O)[O-])c3)[nH+]c12 ZINC000000798152 431207788 /nfs/dbraw/zinc/20/77/88/431207788.db2.gz XKXHYSCICRBKQY-UHFFFAOYSA-N 0 2 323.352 3.113 50 0 DGAALN O=c1c2c([nH]c(=S)n1Cc1ccco1)sc1c2CCC1 ZINC000005928472 431314279 /nfs/dbraw/zinc/31/42/79/431314279.db2.gz QCZYEDSQWTTXCA-UHFFFAOYSA-N 0 2 304.396 3.251 50 0 DGAALN CCOc1cc(C=O)c(Br)c(Br)c1O ZINC000002736408 431262986 /nfs/dbraw/zinc/26/29/86/431262986.db2.gz FZAJTHKPEQTMRV-UHFFFAOYSA-N 0 2 323.968 3.128 50 0 DGAALN Cc1cccc(NS(=O)(=O)c2cccc(C(F)(F)F)c2)n1 ZINC000008195589 431383624 /nfs/dbraw/zinc/38/36/24/431383624.db2.gz IUHQYSGWGXMORM-UHFFFAOYSA-N 0 2 316.304 3.210 50 0 DGAALN COc1ccccc1-n1[nH]c(-c2ccccc2Cl)cc1=O ZINC000009939845 431449943 /nfs/dbraw/zinc/44/99/43/431449943.db2.gz ZWGMPGCZSCEOLV-UHFFFAOYSA-N 0 2 300.745 3.495 50 0 DGAALN 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