smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNC(=O)N(C)Cc1nc(=O)c2sccc2[nH]1 ZINC000095951627 185040360 /nfs/dbraw/zinc/04/03/60/185040360.db2.gz IMHNQQFUCKQQKA-UHFFFAOYSA-N 0 2 266.326 1.146 50 0 CDAALN O=C(N=c1ccc(C2CC2)n[nH]1)N1CCC[C@H]2C[C@H]21 ZINC000585082958 539103178 /nfs/dbraw/zinc/10/31/78/539103178.db2.gz NPXYFLXIPJNQOY-CMPLNLGQSA-N 0 2 258.325 1.792 50 0 CDAALN O=C([O-])[C@H](CC(=O)Nc1cccnc1)[NH2+]Cc1ccco1 ZINC000004372269 356325221 /nfs/dbraw/zinc/32/52/21/356325221.db2.gz YBIUCNPOUVLVPG-LBPRGKRZSA-N 0 2 289.291 1.246 50 0 CDAALN O=C(NCc1ccccn1)c1c[nH]c2ccc(F)cc2c1=O ZINC000013727965 356354898 /nfs/dbraw/zinc/35/48/98/356354898.db2.gz UZKJYGYHYKXAEL-UHFFFAOYSA-N 0 2 297.289 1.992 50 0 CDAALN CCc1cccc(NC(=O)CCn2[nH]c(=O)ccc2=O)c1 ZINC000014075301 356372796 /nfs/dbraw/zinc/37/27/96/356372796.db2.gz VSPOYBSJQVEKOU-UHFFFAOYSA-N 0 2 287.319 1.128 50 0 CDAALN CCn1cc(S(=O)(=O)Nc2cccc(F)c2)cn1 ZINC000016991530 356451018 /nfs/dbraw/zinc/45/10/18/356451018.db2.gz ZKTGQUNXRMYAJY-UHFFFAOYSA-N 0 2 269.301 1.843 50 0 CDAALN Cc1ccccc1NC(=O)C[C@@H]1SC(=N)NC1=O ZINC000018122863 356467648 /nfs/dbraw/zinc/46/76/48/356467648.db2.gz DQAFMCGNQFMKOC-VIFPVBQESA-N 0 2 263.322 1.490 50 0 CDAALN Cc1ccccc1NC(=O)CC1SC(=N)NC1=O ZINC000018122863 356467652 /nfs/dbraw/zinc/46/76/52/356467652.db2.gz DQAFMCGNQFMKOC-VIFPVBQESA-N 0 2 263.322 1.490 50 0 CDAALN CCOC(=O)c1c[nH]c2cc(OC)cc(OC)c2c1=O ZINC000039348787 356972602 /nfs/dbraw/zinc/97/26/02/356972602.db2.gz ADEAMHUSQBWKCL-UHFFFAOYSA-N 0 2 277.276 1.722 50 0 CDAALN O=C(CCn1cccn1)Nc1ccc2nn[nH]c2c1 ZINC000095415627 357293939 /nfs/dbraw/zinc/29/39/39/357293939.db2.gz DLGNDYYDVNUBGI-UHFFFAOYSA-N 0 2 256.269 1.183 50 0 CDAALN O=C([O-])c1cccc(C[N@@H+]2CCO[C@@H](c3cccnc3)C2)n1 ZINC000097217518 358758517 /nfs/dbraw/zinc/75/85/17/358758517.db2.gz YOUVVRRWOGFJQM-OAHLLOKOSA-N 0 2 299.330 1.748 50 0 CDAALN O=C([O-])c1cccc(C[N@H+]2CCO[C@@H](c3cccnc3)C2)n1 ZINC000097217518 358758522 /nfs/dbraw/zinc/75/85/22/358758522.db2.gz YOUVVRRWOGFJQM-OAHLLOKOSA-N 0 2 299.330 1.748 50 0 CDAALN Cc1cc([C@@H]2CCC[N@@H+]2Cc2c[nH]nc2C(=O)[O-])no1 ZINC000097815404 358801602 /nfs/dbraw/zinc/80/16/02/358801602.db2.gz KHNDSTJBHBRUCT-NSHDSACASA-N 0 2 276.296 1.741 50 0 CDAALN Cc1cc([C@@H]2CCC[N@H+]2Cc2c[nH]nc2C(=O)[O-])no1 ZINC000097815404 358801603 /nfs/dbraw/zinc/80/16/03/358801603.db2.gz KHNDSTJBHBRUCT-NSHDSACASA-N 0 2 276.296 1.741 50 0 CDAALN Cc1cc(O)c(C(=O)C=Cc2ccc(N(C)C)cc2)c(=O)o1 ZINC000033470931 359743481 /nfs/dbraw/zinc/74/34/81/359743481.db2.gz QSJDEBQAWBVIIF-HWYHOQROSA-N 0 2 299.326 1.981 50 0 CDAALN N=c1[nH]nc(CNC(=O)[C@@H]2CC23CCCCC3)s1 ZINC000426472974 360674460 /nfs/dbraw/zinc/67/44/60/360674460.db2.gz RDHMJIGRCHUSNA-QMMMGPOBSA-N 0 2 266.370 1.537 50 0 CDAALN O=C(Cc1n[nH]c(=O)[nH]1)N1CCCC[C@@H]1c1ccccn1 ZINC000426536515 361007394 /nfs/dbraw/zinc/00/73/94/361007394.db2.gz QIGCEYYDGBMSJH-LLVKDONJSA-N 0 2 287.323 1.202 50 0 CDAALN C[C@@H]1CN(C(=O)c2cc(F)c(F)c(O)c2F)CCO1 ZINC000183337771 189355374 /nfs/dbraw/zinc/35/53/74/189355374.db2.gz LMGHPYMALKJDGJ-ZCFIWIBFSA-N 0 2 275.226 1.670 50 0 CDAALN O=C(CSc1n[nH]c(=O)[nH]c1=O)c1ccccc1Cl ZINC000003245083 375602222 /nfs/dbraw/zinc/60/22/22/375602222.db2.gz CPGHVDBFBWKOOD-UHFFFAOYSA-N 0 2 297.723 1.087 50 0 CDAALN CCOC(=O)CSc1nc(C)c(Cl)c(=O)[nH]1 ZINC000005013374 170055226 /nfs/dbraw/zinc/05/52/26/170055226.db2.gz YLBKFKIBYWVAIG-UHFFFAOYSA-N 0 2 262.718 1.799 50 0 CDAALN Cc1nc([C@H](Cc2ccccc2)[NH+](C)C)n(CC(=O)[O-])n1 ZINC000096140402 302636329 /nfs/dbraw/zinc/63/63/29/302636329.db2.gz VUZWYQGDHKXMPG-ZDUSSCGKSA-N 0 2 288.351 1.517 50 0 CDAALN CCCCn1c(=O)[nH]c(O)c(Cc2ccc(F)cc2)c1=O ZINC000018220053 356470133 /nfs/dbraw/zinc/47/01/33/356470133.db2.gz NGWPNIMPCQUDKJ-UHFFFAOYSA-N 0 2 292.310 1.772 50 0 CDAALN CCCCn1c(O)c(Cc2ccc(F)cc2)c(=O)[nH]c1=O ZINC000018220053 356470138 /nfs/dbraw/zinc/47/01/38/356470138.db2.gz NGWPNIMPCQUDKJ-UHFFFAOYSA-N 0 2 292.310 1.772 50 0 CDAALN Cc1nc(C)c(S(=O)(=O)Nc2nc(C)cc(C)n2)s1 ZINC000097114350 357984087 /nfs/dbraw/zinc/98/40/87/357984087.db2.gz DWVXICXPWSGVNP-UHFFFAOYSA-N 0 2 298.393 1.968 50 0 CDAALN Cc1[nH]c2ccc(CC(=O)N[C@H](C)C(=O)[O-])cc2[nH+]1 ZINC000426489447 360570539 /nfs/dbraw/zinc/57/05/39/360570539.db2.gz YVEGIKDHYFDZOC-SSDOTTSWSA-N 0 2 261.281 1.003 50 0 CDAALN Cc1[nH]c2cc(CC(=O)N[C@H](C)C(=O)[O-])ccc2[nH+]1 ZINC000426489447 360570544 /nfs/dbraw/zinc/57/05/44/360570544.db2.gz YVEGIKDHYFDZOC-SSDOTTSWSA-N 0 2 261.281 1.003 50 0 CDAALN Cc1n[nH]c(NC(=O)CCc2nc3ccccc3c(=O)[nH]2)n1 ZINC000252492324 374153845 /nfs/dbraw/zinc/15/38/45/374153845.db2.gz MIYMDVUGBHUVBA-UHFFFAOYSA-N 0 2 298.306 1.333 50 0 CDAALN O=C([O-])c1cc(/C=C\c2c[nH+]c3ccccn23)ncn1 ZINC000606441159 375822240 /nfs/dbraw/zinc/82/22/40/375822240.db2.gz WUYDGLSMRIWWNY-PLNGDYQASA-N 0 2 266.260 1.993 50 0 CDAALN CCOc1ccccc1NS(=O)(=O)c1cnn(C)c1 ZINC000001430101 378563763 /nfs/dbraw/zinc/56/37/63/378563763.db2.gz GVUVRICYYPPGCG-UHFFFAOYSA-N 0 2 281.337 1.620 50 0 CDAALN O=C1N=CNC(=O)[C@H]1c1ccc(Br)cc1 ZINC000143083513 390946429 /nfs/dbraw/zinc/94/64/29/390946429.db2.gz WIAOAGQDGIYGMM-UHFFFAOYSA-N 0 2 267.082 1.217 50 0 CDAALN Cc1ccc(C(=O)Nn2cnc3ccccc3c2=O)o1 ZINC000009364483 170374166 /nfs/dbraw/zinc/37/41/66/170374166.db2.gz CEEIZNODFNRVRO-UHFFFAOYSA-N 0 2 269.260 1.682 50 0 CDAALN Cc1ccc(NC(=O)c2ccc3[nH]nnc3c2)nc1 ZINC000009378215 170375225 /nfs/dbraw/zinc/37/52/25/170375225.db2.gz NFBZJAOQMUIHJA-UHFFFAOYSA-N 0 2 253.265 1.914 50 0 CDAALN CCN(C(=O)Cc1cn2c([nH+]1)CCCC2)[C@@H](C)C(=O)[O-] ZINC000663126758 413972682 /nfs/dbraw/zinc/97/26/82/413972682.db2.gz YUXHZZFWQLDSMW-JTQLQIEISA-N 0 2 279.340 1.084 50 0 CDAALN COc1ccc2c(c1)C(O)=C[C@@](O)(C(F)(F)F)O2 ZINC000000352495 295256284 /nfs/dbraw/zinc/25/62/84/295256284.db2.gz QGHRLYSMJAJCMG-JTQLQIEISA-N 0 2 262.183 1.911 50 0 CDAALN Cc1nc2[nH]c(CCc3ccccc3)nn2c(=O)c1C ZINC000016994812 300893428 /nfs/dbraw/zinc/89/34/28/300893428.db2.gz KXOMVMAYPSMJBR-UHFFFAOYSA-N 0 2 268.320 1.820 50 0 CDAALN CC(C)c1nc(CN2Cc3[nH+]c[nH]c3C[C@@H]2C(=O)[O-])co1 ZINC000534658160 328341440 /nfs/dbraw/zinc/34/14/40/328341440.db2.gz VVVBLNGCXSSIPY-GFCCVEGCSA-N 0 2 290.323 1.533 50 0 CDAALN CC(C)c1nc(CN2Cc3[nH]c[nH+]c3C[C@@H]2C(=O)[O-])co1 ZINC000534658160 328341441 /nfs/dbraw/zinc/34/14/41/328341441.db2.gz VVVBLNGCXSSIPY-GFCCVEGCSA-N 0 2 290.323 1.533 50 0 CDAALN CC(C)OC(=O)Cc1c(O)c2ccccc2[nH]c1=O ZINC000000289907 527808025 /nfs/dbraw/zinc/80/80/25/527808025.db2.gz MCHXSPJPVQMDRO-UHFFFAOYSA-N 0 2 261.277 1.728 50 0 biogenic CDAALN Fc1ccccc1-c1n[n-]c(=NCC[NH+]2CCOCC2)o1 ZINC000585134468 342215521 /nfs/dbraw/zinc/21/55/21/342215521.db2.gz VHYZNLFFQXNZEL-UHFFFAOYSA-N 0 2 292.314 1.042 50 0 CDAALN CC[C@H](C(=O)[O-])[N@@H+]1CCN(Cc2cccc(F)c2)C(=O)C1 ZINC000191422187 362431212 /nfs/dbraw/zinc/43/12/12/362431212.db2.gz QBKXHVSDCXOOHB-CYBMUJFWSA-N 0 2 294.326 1.333 50 0 CDAALN CC[C@H](C(=O)[O-])[N@H+]1CCN(Cc2cccc(F)c2)C(=O)C1 ZINC000191422187 362431217 /nfs/dbraw/zinc/43/12/17/362431217.db2.gz QBKXHVSDCXOOHB-CYBMUJFWSA-N 0 2 294.326 1.333 50 0 CDAALN O=c1[n-]c(C[N@H+]2CCC[C@@H](CC(F)(F)F)C2)n[nH]1 ZINC000420956158 363392236 /nfs/dbraw/zinc/39/22/36/363392236.db2.gz XVDAWCCDTBADFY-ZETCQYMHSA-N 0 2 264.251 1.675 50 0 CDAALN O=c1[n-]c(C[N@@H+]2CCC[C@@H](CC(F)(F)F)C2)n[nH]1 ZINC000420956158 363392240 /nfs/dbraw/zinc/39/22/40/363392240.db2.gz XVDAWCCDTBADFY-ZETCQYMHSA-N 0 2 264.251 1.675 50 0 CDAALN Cc1cnc(NS(=O)(=O)c2ccccc2)c(C)n1 ZINC000000093254 355885754 /nfs/dbraw/zinc/88/57/54/355885754.db2.gz LCRSIPABOTZMFH-UHFFFAOYSA-N 0 2 263.322 1.894 50 0 CDAALN CCOc1ccccc1[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000000138401 355890525 /nfs/dbraw/zinc/89/05/25/355890525.db2.gz PTQJFSRFZBZEIV-MWLCHTKSSA-N 0 2 253.323 1.874 50 0 CDAALN COc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(OC)c1OC ZINC000000277856 355901518 /nfs/dbraw/zinc/90/15/18/355901518.db2.gz LZYQCYSHBONTGC-UFBFGSQYSA-N 0 2 299.348 1.501 50 0 CDAALN Cc1ccc(-n2c(O)cc(=O)[nH]c2=O)cc1Cl ZINC000004993659 356048668 /nfs/dbraw/zinc/04/86/68/356048668.db2.gz QTHIFVZRAUUFBW-UHFFFAOYSA-N 0 2 252.657 1.621 50 0 CDAALN Cc1ccc(-n2c(O)cc(=O)[nH]c2=S)cc1Cl ZINC000101150225 358840439 /nfs/dbraw/zinc/84/04/39/358840439.db2.gz HHTNVBSOBMYPAJ-UHFFFAOYSA-N 0 2 268.725 1.786 50 0 CDAALN COc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1OC ZINC000000212579 359309509 /nfs/dbraw/zinc/30/95/09/359309509.db2.gz LVKLCBLCYLWXGN-UHFFFAOYSA-N 0 2 298.320 1.801 50 0 CDAALN CCn1c(=O)c2ccc(C(=O)NC(C)C)cc2[nH]c1=S ZINC000017301324 364018768 /nfs/dbraw/zinc/01/87/68/364018768.db2.gz DUKNXHXSXRVNAJ-UHFFFAOYSA-N 0 2 291.376 1.843 50 0 CDAALN CSCC[NH+]1CCN(C(=O)c2n[nH]cc2Cl)CC1 ZINC000299781124 372757546 /nfs/dbraw/zinc/75/75/46/372757546.db2.gz QVIILRHMWRDLPG-UHFFFAOYSA-N 0 2 288.804 1.184 50 0 CDAALN O=c1nc2n(c(O)c1Cc1ccccc1)CCS2 ZINC000102862991 373763295 /nfs/dbraw/zinc/76/32/95/373763295.db2.gz WBNNWPURHLEKLS-UHFFFAOYSA-N 0 2 260.318 1.645 50 0 CDAALN Cc1noc(C)c1S(=O)(=O)Nc1cnn(C)c1C ZINC000028232991 375217921 /nfs/dbraw/zinc/21/79/21/375217921.db2.gz MYFLISZCFOMVOO-UHFFFAOYSA-N 0 2 270.314 1.134 50 0 CDAALN O=C([O-])c1cccc(N2CC3(CCC3)[C@@H]3COC[C@H]32)[nH+]1 ZINC000263435147 304261204 /nfs/dbraw/zinc/26/12/04/304261204.db2.gz UZQAXUSUAKOYET-ZYHUDNBSSA-N 0 2 274.320 1.785 50 0 CDAALN O=C([O-])[C@@H]1Cc2[nH]cnc2[C@H](c2ccc(Cl)cc2)[NH2+]1 ZINC000005728910 390164388 /nfs/dbraw/zinc/16/43/88/390164388.db2.gz MHKKNUFKQMLUCZ-QWRGUYRKSA-N 0 2 277.711 1.751 50 0 CDAALN COCC[C@H](C)NC(=O)c1cc(F)c(F)c(O)c1F ZINC000097112677 390796084 /nfs/dbraw/zinc/79/60/84/390796084.db2.gz KYMNOZCDXMRGMN-LURJTMIESA-N 0 2 277.242 1.964 50 0 CDAALN CCc1nc(NS(=O)(=O)c2ccc(C)cc2)no1 ZINC000097047048 397945678 /nfs/dbraw/zinc/94/56/78/397945678.db2.gz DKGQUFZPDVIUNN-UHFFFAOYSA-N 0 2 267.310 1.741 50 0 CDAALN CN(Cc1cccs1)C(=O)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000035303723 172119208 /nfs/dbraw/zinc/11/92/08/172119208.db2.gz SNSBSLSBULZJMW-NSHDSACASA-N 0 2 282.365 1.256 50 0 CDAALN CN(Cc1cccs1)C(=O)C[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000035303723 172119209 /nfs/dbraw/zinc/11/92/09/172119209.db2.gz SNSBSLSBULZJMW-NSHDSACASA-N 0 2 282.365 1.256 50 0 CDAALN O=C(N[C@@H]1C[C@H](O)c2sccc21)C(F)(F)F ZINC000006886293 303905720 /nfs/dbraw/zinc/90/57/20/303905720.db2.gz KGJRAZWPTPEPMC-RITPCOANSA-N 0 2 251.229 1.905 50 0 CDAALN CCc1nc(NS(=O)(=O)c2ccc(C)c(F)c2)no1 ZINC000095994137 185059759 /nfs/dbraw/zinc/05/97/59/185059759.db2.gz PDNMHHBGDCVPQL-UHFFFAOYSA-N 0 2 285.300 1.880 50 0 CDAALN Cc1cccc(NC(=O)C[C@@H]2SC(=O)NC2=O)c1 ZINC000000971789 362480578 /nfs/dbraw/zinc/48/05/78/362480578.db2.gz NSRUHFRRZDZQGV-VIFPVBQESA-N 0 2 264.306 1.675 50 0 CDAALN O=c1cc(-c2ccc(F)cc2)[nH]n1[C@H]1CCS(=O)(=O)C1 ZINC000049551162 348740870 /nfs/dbraw/zinc/74/08/70/348740870.db2.gz FJBIMBCNOALQIX-NSHDSACASA-N 0 2 296.323 1.342 50 0 CDAALN Cc1ccc(NC(=O)CCn2[nH]c(=O)ccc2=O)cc1C ZINC000007327464 363301353 /nfs/dbraw/zinc/30/13/53/363301353.db2.gz UOPAUHNHGDZLIO-UHFFFAOYSA-N 0 2 287.319 1.182 50 0 CDAALN O=c1[nH]nc(SCc2cccc(Cl)c2)c(=O)[nH]1 ZINC000000138691 355891036 /nfs/dbraw/zinc/89/10/36/355891036.db2.gz IVYYRCRUOZXYHP-UHFFFAOYSA-N 0 2 269.713 1.816 50 0 CDAALN O=C(C[C@H]1SC(=O)NC1=O)Nc1cccc(O)c1 ZINC000003902609 356012947 /nfs/dbraw/zinc/01/29/47/356012947.db2.gz NFFMWUIMXITYGA-MRVPVSSYSA-N 0 2 266.278 1.072 50 0 CDAALN CCn1cc(NS(=O)(=O)c2c(C)noc2C)cn1 ZINC000024577292 356658172 /nfs/dbraw/zinc/65/81/72/356658172.db2.gz BIVPECLMXAUOPP-UHFFFAOYSA-N 0 2 270.314 1.309 50 0 CDAALN O=C([O-])[C@H](c1ccc2c(c1)OCCO2)[NH+]1CCSCC1 ZINC000095360304 358684554 /nfs/dbraw/zinc/68/45/54/358684554.db2.gz WLNSDFWPPVNTKN-ZDUSSCGKSA-N 0 2 295.360 1.632 50 0 CDAALN O=C([O-])Cc1cn2ccc(Br)cc2[nH+]1 ZINC000040447993 304090428 /nfs/dbraw/zinc/09/04/28/304090428.db2.gz KTHVLTHUDCSHPF-UHFFFAOYSA-N 0 2 255.071 1.724 50 0 CDAALN Cc1nc(=NCc2cc(C(F)(F)F)on2)s[nH]1 ZINC000408523313 359930696 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CC(C)C[C@H](NC(=O)/C=C/c1[nH]cc[nH+]1)C(=O)[O-] ZINC000888098339 617761401 /nfs/dbraw/zinc/76/14/01/617761401.db2.gz IJRRKBDLFWXHEM-NWALNABHSA-N 0 2 251.286 1.038 50 0 CDAALN CO[C@@H](C)CS(=O)(=O)Nc1cc2ccccc2nn1 ZINC000585129357 931014958 /nfs/dbraw/zinc/01/49/58/931014958.db2.gz GWMBNSHVLJGHBU-VIFPVBQESA-N 0 2 281.337 1.406 50 0 CDAALN CSc1nccc(NS(=O)(=O)c2ccccc2)n1 ZINC000000392442 355908939 /nfs/dbraw/zinc/90/89/39/355908939.db2.gz IZAMYPKCHXOTGB-UHFFFAOYSA-N 0 2 281.362 1.999 50 0 CDAALN CCOC(=O)c1nn(-c2ccc(C(=O)OC)cc2)cc1O ZINC000000102748 355887187 /nfs/dbraw/zinc/88/71/87/355887187.db2.gz QPAVUCVHBQVGAU-UHFFFAOYSA-N 0 2 290.275 1.541 50 0 CDAALN COC(=O)c1ccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000000127882 355889889 /nfs/dbraw/zinc/88/98/89/355889889.db2.gz ASAYCBZOZLTZEN-UWVGGRQHSA-N 0 2 267.306 1.261 50 0 CDAALN O=c1cc(COc2ccccc2F)nc2[nH]cnn21 ZINC000100220411 355952220 /nfs/dbraw/zinc/95/22/20/355952220.db2.gz BZVAZNASIOOEJQ-UHFFFAOYSA-N 0 2 260.228 1.136 50 0 CDAALN CCn1nc(C)c([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)c1C ZINC000034926110 356823573 /nfs/dbraw/zinc/82/35/73/356823573.db2.gz XTLKSRMOLPDKMM-SCZZXKLOSA-N 0 2 255.343 1.308 50 0 CDAALN CNC(=O)[C@@H](c1ccc(Cl)cc1)[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000078931445 374362555 /nfs/dbraw/zinc/36/25/55/374362555.db2.gz DTMLBCQUDFTTAJ-NWDGAFQWSA-N 0 2 296.754 1.676 50 0 biogenic,in-vitro CDAALN CNC(=O)[C@@H](c1ccc(Cl)cc1)[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000078931445 374362558 /nfs/dbraw/zinc/36/25/58/374362558.db2.gz DTMLBCQUDFTTAJ-NWDGAFQWSA-N 0 2 296.754 1.676 50 0 biogenic,in-vitro CDAALN O=C(CSc1nncc(=O)[nH]1)Nc1ccc(F)cc1F ZINC000004248960 375940091 /nfs/dbraw/zinc/94/00/91/375940091.db2.gz VNOHOXICTZMBME-UHFFFAOYSA-N 0 2 298.274 1.586 50 0 CDAALN Cc1ccncc1NS(=O)(=O)c1cnn(C(C)C)c1 ZINC000085235402 184606991 /nfs/dbraw/zinc/60/69/91/184606991.db2.gz DRGXQDZDMPUCEZ-UHFFFAOYSA-N 0 2 280.353 1.968 50 0 CDAALN Cc1ccc(NC(=O)C[C@@H]2SC(=N)NC2=O)cc1C ZINC000005647407 170123694 /nfs/dbraw/zinc/12/36/94/170123694.db2.gz OEBCIEVXOKKWFD-JTQLQIEISA-N 0 2 277.349 1.798 50 0 CDAALN Cc1ccc(NC(=O)CC2SC(=N)NC2=O)cc1C ZINC000005647407 170123696 /nfs/dbraw/zinc/12/36/96/170123696.db2.gz OEBCIEVXOKKWFD-JTQLQIEISA-N 0 2 277.349 1.798 50 0 CDAALN CSc1ccc(Cc2c(O)n(C)c(=O)n(C)c2=O)cc1 ZINC000006226933 170183971 /nfs/dbraw/zinc/18/39/71/170183971.db2.gz FCFGJXANIUIVOH-UHFFFAOYSA-N 0 2 292.360 1.618 50 0 CDAALN Nc1n[nH]c(S(=O)(=O)Cc2ccc(Cl)cc2)n1 ZINC000008015740 170313595 /nfs/dbraw/zinc/31/35/95/170313595.db2.gz UKHVWIGAJAWIQM-UHFFFAOYSA-N 0 2 272.717 1.014 50 0 CDAALN Nc1ncc(S(=O)(=O)c2ccc(NO)cc2)s1 ZINC000044124441 175143654 /nfs/dbraw/zinc/14/36/54/175143654.db2.gz BNSULIZOGSWZQX-UHFFFAOYSA-N 0 2 271.323 1.359 50 0 CDAALN CCc1ncsc1NS(=O)(=O)c1cccnc1 ZINC000195579787 280084676 /nfs/dbraw/zinc/08/46/76/280084676.db2.gz OGTKBAFMSLYJTH-UHFFFAOYSA-N 0 2 269.351 1.901 50 0 CDAALN O=C([O-])[C@@H]1Cc2ccccc2CN1C(=O)CCn1cc[nH+]c1 ZINC000022289511 482672092 /nfs/dbraw/zinc/67/20/92/482672092.db2.gz VWZKLPAFZLNXNA-AWEZNQCLSA-N 0 2 299.330 1.311 50 0 CDAALN C[C@H]1Cc2cc(S(=O)(=O)Nc3ccon3)ccc2O1 ZINC000096005668 185062778 /nfs/dbraw/zinc/06/27/78/185062778.db2.gz QVUUYLPKSIGRBJ-QMMMGPOBSA-N 0 2 280.305 1.799 50 0 CDAALN O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)NCCCn1cc[nH+]c1 ZINC000038644015 342060076 /nfs/dbraw/zinc/06/00/76/342060076.db2.gz HSXRFOKXVRLPMN-RYUDHWBXSA-N 0 2 277.324 1.056 50 0 CDAALN Cc1nc(-c2ccccc2-c2[nH]cc[nH+]2)n(CC(=O)[O-])n1 ZINC000096149327 185107241 /nfs/dbraw/zinc/10/72/41/185107241.db2.gz VTZPQZJEZOLCCG-UHFFFAOYSA-N 0 2 283.291 1.728 50 0 CDAALN Cc1cccc(-n2cc(C[N@@H+]3CC[C@@H]3C(=O)[O-])cn2)c1 ZINC000252482645 362385636 /nfs/dbraw/zinc/38/56/36/362385636.db2.gz DLPPJTDNPUTOOR-CQSZACIVSA-N 0 2 271.320 1.840 50 0 CDAALN Cc1cccc(-n2cc(C[N@H+]3CC[C@@H]3C(=O)[O-])cn2)c1 ZINC000252482645 362385641 /nfs/dbraw/zinc/38/56/41/362385641.db2.gz DLPPJTDNPUTOOR-CQSZACIVSA-N 0 2 271.320 1.840 50 0 CDAALN O=C(C[C@@H]1CCc2ccccc21)NCc1n[nH]c(=O)[nH]1 ZINC000584889313 349348134 /nfs/dbraw/zinc/34/81/34/349348134.db2.gz SRVHHNCIMKKIBQ-JTQLQIEISA-N 0 2 272.308 1.247 50 0 CDAALN COC(=O)Cc1cc(=O)oc2cc(O)c(Cl)cc12 ZINC000026476621 356694036 /nfs/dbraw/zinc/69/40/36/356694036.db2.gz MORRRYNOGWBERD-UHFFFAOYSA-N 0 2 268.652 1.868 50 0 CDAALN CC(C)CCC1=NN([C@H]2CCS(=O)(=O)C2)C(=O)C1 ZINC000101449802 358846346 /nfs/dbraw/zinc/84/63/46/358846346.db2.gz DFEKDLAXVHSYDV-NSHDSACASA-N 0 2 272.370 1.537 50 0 CDAALN O=C([O-])C1(NC(=O)c2cccc(-c3[nH]cc[nH+]3)c2)CCC1 ZINC000426677419 360695650 /nfs/dbraw/zinc/69/56/50/360695650.db2.gz IDBNMAKXLRRFOI-UHFFFAOYSA-N 0 2 285.303 1.814 50 0 CDAALN CCOC(=O)Cc1cc(=O)n2[nH]cc(-c3ccccc3)c2n1 ZINC000101393716 361468534 /nfs/dbraw/zinc/46/85/34/361468534.db2.gz YRVZRSKPVYTJNO-UHFFFAOYSA-N 0 2 297.314 1.795 50 0 CDAALN C[C@H]1Cc2ccccc2N1C(=O)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000178938729 364964293 /nfs/dbraw/zinc/96/42/93/364964293.db2.gz IOKMCDSPMQISEP-FZMZJTMJSA-N 0 2 288.347 1.513 50 0 CDAALN C[C@H]1Cc2ccccc2N1C(=O)C[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000178938729 364964298 /nfs/dbraw/zinc/96/42/98/364964298.db2.gz IOKMCDSPMQISEP-FZMZJTMJSA-N 0 2 288.347 1.513 50 0 CDAALN COc1nc(Cl)ccc1[C@]1(C(C)C)OC(=O)NC1=O ZINC000261507921 295453215 /nfs/dbraw/zinc/45/32/15/295453215.db2.gz NVNXWVGTCNEWCV-LBPRGKRZSA-N 0 2 284.699 1.861 50 0 CDAALN O=S(=O)(Nc1cnn([C@@H]2CCOC2)c1)c1cccs1 ZINC000096123246 185103012 /nfs/dbraw/zinc/10/30/12/185103012.db2.gz MDUVDDRQKUGJIP-SNVBAGLBSA-N 0 2 299.377 1.707 50 0 CDAALN C[C@@H]1[C@@H](C)CCCN1C(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000119282612 342151452 /nfs/dbraw/zinc/15/14/52/342151452.db2.gz UBIQMELPDSUYOO-VHSXEESVSA-N 0 2 288.351 1.935 50 0 CDAALN CC(C)[N@@H+](CC(=O)N1CC[NH+](C)CC1)C[C@H]1C[C@H]1C ZINC000093193981 351321169 /nfs/dbraw/zinc/32/11/69/351321169.db2.gz MFJCFWOMZNGVGY-ZIAGYGMSSA-N 0 2 267.417 1.127 50 0 CDAALN CCOC(=O)c1c[nH]c2ccc(C(C)=O)cc2c1=O ZINC000000151620 355891462 /nfs/dbraw/zinc/89/14/62/355891462.db2.gz GMLXNCOTYSICIS-UHFFFAOYSA-N 0 2 259.261 1.907 50 0 CDAALN COC(=O)[C@@H]1C[C@H](C(=O)[O-])[C@H](c2cccc(F)c2)[N@@H+]1C ZINC000012949880 356332981 /nfs/dbraw/zinc/33/29/81/356332981.db2.gz ZWNXMFQONCRUGL-SRVKXCTJSA-N 0 2 281.283 1.445 50 0 CDAALN COC(=O)[C@@H]1C[C@H](C(=O)[O-])[C@H](c2cccc(F)c2)[N@H+]1C ZINC000012949880 356332984 /nfs/dbraw/zinc/33/29/84/356332984.db2.gz ZWNXMFQONCRUGL-SRVKXCTJSA-N 0 2 281.283 1.445 50 0 CDAALN C[C@H](CCNC(=O)C[NH+]1CCCC1)n1cc[nH+]c1 ZINC000219028574 359076275 /nfs/dbraw/zinc/07/62/75/359076275.db2.gz HJKDRTWMLSRITO-GFCCVEGCSA-N 0 2 250.346 1.046 50 0 CDAALN CC(C)[C@H](NC(=O)C[N@H+](C)Cc1ccccc1F)C(=O)[O-] ZINC000426477254 360567020 /nfs/dbraw/zinc/56/70/20/360567020.db2.gz RHKKPLDFPYFKJC-AWEZNQCLSA-N 0 2 296.342 1.483 50 0 CDAALN CC(C)[C@H](NC(=O)C[N@@H+](C)Cc1ccccc1F)C(=O)[O-] ZINC000426477254 360567026 /nfs/dbraw/zinc/56/70/26/360567026.db2.gz RHKKPLDFPYFKJC-AWEZNQCLSA-N 0 2 296.342 1.483 50 0 CDAALN Cc1cc(C[C@H](C)NC(=O)c2c(O)cccc2F)n[nH]1 ZINC000130247294 360932954 /nfs/dbraw/zinc/93/29/54/360932954.db2.gz NJCYAGPWUJUZTJ-QMMMGPOBSA-N 0 2 277.299 1.924 50 0 CDAALN Cc1noc(C)c1S(=O)(=O)Nc1nccc(C)n1 ZINC000032508840 360954558 /nfs/dbraw/zinc/95/45/58/360954558.db2.gz PXMRIFGKHBKZRE-UHFFFAOYSA-N 0 2 268.298 1.191 50 0 CDAALN Cc1nc(N(CC(=O)[O-])CC(C)C)cc([C@@H]2CCOC2)[nH+]1 ZINC000299788796 200875085 /nfs/dbraw/zinc/87/50/85/200875085.db2.gz VPQKATJLHIOACW-GFCCVEGCSA-N 0 2 293.367 1.836 50 0 CDAALN CC(C)c1noc(N[C@H]2CCN(C(C)C)C2=O)n1 ZINC000089893680 366956572 /nfs/dbraw/zinc/95/65/72/366956572.db2.gz JWNHBWUKNOCHTO-VIFPVBQESA-N 0 2 252.318 1.614 50 0 CDAALN C[C@@H]1Cc2ccccc2N1C(=O)C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000035302915 367040013 /nfs/dbraw/zinc/04/00/13/367040013.db2.gz IOKMCDSPMQISEP-BXUZGUMPSA-N 0 2 288.347 1.513 50 0 CDAALN C[C@@H]1Cc2ccccc2N1C(=O)C[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000035302915 367040022 /nfs/dbraw/zinc/04/00/22/367040022.db2.gz IOKMCDSPMQISEP-BXUZGUMPSA-N 0 2 288.347 1.513 50 0 CDAALN O=C([O-])[C@H]1CCC[N@@H+]1Cc1cnn(-c2ccccc2)n1 ZINC000086725937 304187781 /nfs/dbraw/zinc/18/77/81/304187781.db2.gz DHVYYAVTGDLYGK-CYBMUJFWSA-N 0 2 272.308 1.316 50 0 CDAALN O=C([O-])[C@H]1CCC[N@H+]1Cc1cnn(-c2ccccc2)n1 ZINC000086725937 304187783 /nfs/dbraw/zinc/18/77/83/304187783.db2.gz DHVYYAVTGDLYGK-CYBMUJFWSA-N 0 2 272.308 1.316 50 0 CDAALN COc1ccc2c(c1)C(O)=C[C@](O)(C(F)(F)F)O2 ZINC000000352496 295256321 /nfs/dbraw/zinc/25/63/21/295256321.db2.gz QGHRLYSMJAJCMG-SNVBAGLBSA-N 0 2 262.183 1.911 50 0 CDAALN CC[C@H](C(=O)[O-])[N@@H+]1CCO[C@H](c2nc(C)cs2)C1 ZINC000191415622 130233280 /nfs/dbraw/zinc/23/32/80/130233280.db2.gz SWABHMZUTQLUGN-ZJUUUORDSA-N 0 2 270.354 1.688 50 0 CDAALN CC[C@H](C(=O)[O-])[N@H+]1CCO[C@H](c2nc(C)cs2)C1 ZINC000191415622 130233282 /nfs/dbraw/zinc/23/32/82/130233282.db2.gz SWABHMZUTQLUGN-ZJUUUORDSA-N 0 2 270.354 1.688 50 0 CDAALN Cc1cc2c(cc1C[N@@H+]1CCO[C@H](C(=O)[O-])C1)OCO2 ZINC000534635548 328333442 /nfs/dbraw/zinc/33/34/42/328333442.db2.gz WRDNNGVEWYBNCL-ZDUSSCGKSA-N 0 2 279.292 1.009 50 0 CDAALN Cc1cc2c(cc1C[N@H+]1CCO[C@H](C(=O)[O-])C1)OCO2 ZINC000534635548 328333443 /nfs/dbraw/zinc/33/34/43/328333443.db2.gz WRDNNGVEWYBNCL-ZDUSSCGKSA-N 0 2 279.292 1.009 50 0 CDAALN Cc1cccc(NCc2nn3c(nc(C)c(C)c3=O)[nH]2)c1 ZINC000101396852 342541503 /nfs/dbraw/zinc/54/15/03/342541503.db2.gz VUFMBYFTBAMOCD-UHFFFAOYSA-N 0 2 283.335 1.955 50 0 CDAALN C[C@H](OC(=O)c1cc(F)c(O)c(F)c1)C(=O)NC1CC1 ZINC000095963487 185044238 /nfs/dbraw/zinc/04/42/38/185044238.db2.gz DZSRPPVCTBSXIQ-LURJTMIESA-N 0 2 285.246 1.494 50 0 CDAALN COc1ccc(N2CC(=O)C(C(=O)NCCCF)=N2)cc1 ZINC000095997837 185060913 /nfs/dbraw/zinc/06/09/13/185060913.db2.gz UPBZCYNTLJFQDO-UHFFFAOYSA-N 0 2 293.298 1.676 50 0 CDAALN CCO[C@@H]1C[C@H](Nc2cccc(C(=O)[O-])[nH+]2)[C@]12CCCO2 ZINC000262964798 361895127 /nfs/dbraw/zinc/89/51/27/361895127.db2.gz AJNSPOMXTMAQAJ-YWPYICTPSA-N 0 2 292.335 1.918 50 0 CDAALN C[C@@H](Cc1c[nH+]c[nH]1)C(=O)N[C@H](C(=O)[O-])c1ccccc1 ZINC000585134800 342215532 /nfs/dbraw/zinc/21/55/32/342215532.db2.gz KLRGRABDWPTRQQ-GWCFXTLKSA-N 0 2 287.319 1.530 50 0 CDAALN C[C@@H](Cc1c[nH]c[nH+]1)C(=O)N[C@H](C(=O)[O-])c1ccccc1 ZINC000585134800 342215533 /nfs/dbraw/zinc/21/55/33/342215533.db2.gz KLRGRABDWPTRQQ-GWCFXTLKSA-N 0 2 287.319 1.530 50 0 CDAALN O=C(N[C@H]1C[C@@H](O)c2cc3c(cc21)OCO3)C(F)(F)F ZINC000001399337 303990337 /nfs/dbraw/zinc/99/03/37/303990337.db2.gz RSKSCGPPHLZLMQ-JGVFFNPUSA-N 0 2 289.209 1.572 50 0 CDAALN O=C([O-])[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)CCn1cc[nH+]c1 ZINC000250256098 365957513 /nfs/dbraw/zinc/95/75/13/365957513.db2.gz SUFZNMCYTOMLEB-XQQFMLRXSA-N 0 2 291.351 1.518 50 0 CDAALN O=C(CSc1nc(O)cc(=O)[nH]1)Nc1ccccc1 ZINC000001225850 355929895 /nfs/dbraw/zinc/92/98/95/355929895.db2.gz FQLDHWDVXKGFAM-UHFFFAOYSA-N 0 2 277.305 1.206 50 0 CDAALN COc1ccc(NC(O)=NC(=O)C(F)(F)F)c(OC)c1 ZINC000000081863 355884670 /nfs/dbraw/zinc/88/46/70/355884670.db2.gz XULMXRBDWYEMBD-UHFFFAOYSA-N 0 2 292.213 1.914 50 0 CDAALN CC1(C)S[C@@H](c2ccc3c(c2)OCO3)[NH2+][C@H]1C(=O)[O-] ZINC000003107955 355994496 /nfs/dbraw/zinc/99/44/96/355994496.db2.gz GZQVRJPTRUONML-QWRGUYRKSA-N 0 2 281.333 1.982 50 0 CDAALN Cc1cc(C)nc(NS(=O)(=O)c2cccs2)n1 ZINC000016991665 356451331 /nfs/dbraw/zinc/45/13/31/356451331.db2.gz MRDLDHMOWATSQR-UHFFFAOYSA-N 0 2 269.351 1.956 50 0 CDAALN CC(N[C@@H](C)c1cccs1)=C1C(=O)NC(=O)NC1=O ZINC000023624706 356647155 /nfs/dbraw/zinc/64/71/55/356647155.db2.gz PQRLEIMQBFUSFX-LURJTMIESA-N 0 2 279.321 1.039 50 0 CDAALN C[C@H]1CN(Cc2nc(=O)c3sccc3[nH]2)CCO1 ZINC000024014692 356651772 /nfs/dbraw/zinc/65/17/72/356651772.db2.gz HJBZBMYQVALNQL-QMMMGPOBSA-N 0 2 265.338 1.205 50 0 CDAALN NC(=O)Cc1ccc(NS(=O)(=O)c2cccs2)cc1 ZINC000013849587 357349045 /nfs/dbraw/zinc/34/90/45/357349045.db2.gz VWOOPDNIRFZGNM-UHFFFAOYSA-N 0 2 296.373 1.577 50 0 CDAALN Cc1nc2ccccn2c1C[N@@H+]1CCOC[C@H]1CC(=O)[O-] ZINC000215587347 358895368 /nfs/dbraw/zinc/89/53/68/358895368.db2.gz RARZEUYPCZHAHS-GFCCVEGCSA-N 0 2 289.335 1.318 50 0 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COCc1cc(CNC(=O)C[C@H](C)n2cc[nH+]c2C)n[nH]1 ZINC000299776871 372754474 /nfs/dbraw/zinc/75/44/74/372754474.db2.gz MQCXSYYIEKVZAU-JTQLQIEISA-N 0 2 291.355 1.329 50 0 CDAALN CCCC(=O)Nc1cccc(NCc2n[nH]c(=O)[nH]2)c1C ZINC000095460370 374958116 /nfs/dbraw/zinc/95/81/16/374958116.db2.gz QLHOOATVYXOZNK-UHFFFAOYSA-N 0 2 289.339 1.757 50 0 CDAALN NC(=O)c1ccc(NS(=O)(=O)c2ccccc2F)cc1 ZINC000003581345 375756282 /nfs/dbraw/zinc/75/62/82/375756282.db2.gz GJNBWFPFLPCLTC-UHFFFAOYSA-N 0 2 294.307 1.725 50 0 CDAALN O=C(C[C@@H]1SC(=O)NC1=O)Nc1ccccc1 ZINC000001218513 391301897 /nfs/dbraw/zinc/30/18/97/391301897.db2.gz MHVFCXLTYWVBEA-QMMMGPOBSA-N 0 2 250.279 1.367 50 0 CDAALN CCOc1ccccc1[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000000138407 286581274 /nfs/dbraw/zinc/58/12/74/286581274.db2.gz PTQJFSRFZBZEIV-GXSJLCMTSA-N 0 2 253.323 1.874 50 0 CDAALN Cc1cccc(NS(=O)(=O)c2coc(C(N)=O)c2)c1C ZINC000006732891 170236085 /nfs/dbraw/zinc/23/60/85/170236085.db2.gz SEUQNEFCEJOJKH-UHFFFAOYSA-N 0 2 294.332 1.796 50 0 CDAALN CC[C@@H](C(=O)[O-])[N@@H+]1CCO[C@H](c2nc(C)cs2)C1 ZINC000191415608 535438634 /nfs/dbraw/zinc/43/86/34/535438634.db2.gz SWABHMZUTQLUGN-UWVGGRQHSA-N 0 2 270.354 1.688 50 0 CDAALN CC[C@@H](C(=O)[O-])[N@H+]1CCO[C@H](c2nc(C)cs2)C1 ZINC000191415608 535438639 /nfs/dbraw/zinc/43/86/39/535438639.db2.gz SWABHMZUTQLUGN-UWVGGRQHSA-N 0 2 270.354 1.688 50 0 CDAALN c1c(C[NH+]2CCC(c3ccncc3)CC2)nn2c1C[NH2+]CC2 ZINC000072164943 818624764 /nfs/dbraw/zinc/62/47/64/818624764.db2.gz YVYVZFPJXAMBAH-UHFFFAOYSA-N 0 2 297.406 1.761 50 0 CDAALN CO[C@H](C)CS(=O)(=O)Nc1sccc1C(C)=O ZINC000292094759 198161617 /nfs/dbraw/zinc/16/16/17/198161617.db2.gz ODNMMGMQLZNOKK-SSDOTTSWSA-N 0 2 277.367 1.727 50 0 CDAALN COC(=O)c1ccc(N[C@@H]2SC(=O)NC2=O)cc1 ZINC000001201956 355930123 /nfs/dbraw/zinc/93/01/23/355930123.db2.gz ORKJQPIUBQIRGY-SECBINFHSA-N 0 2 266.278 1.194 50 0 CDAALN Cc1nn(C)cc1S(=O)(=O)Nc1cc(F)ccc1C ZINC000001428592 355936976 /nfs/dbraw/zinc/93/69/76/355936976.db2.gz IIPWPAUTVJNSMI-UHFFFAOYSA-N 0 2 283.328 1.977 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1.957 50 0 CDAALN Cc1ccc(S(=O)(=O)Nc2ccn(C)n2)cc1 ZINC000002780956 378522876 /nfs/dbraw/zinc/52/28/76/378522876.db2.gz TWGSHKAINVZRCA-UHFFFAOYSA-N 0 2 251.311 1.529 50 0 CDAALN CCN(C(=O)C[N@@H+]1CCCC[C@@H]1C(=O)[O-])c1ccccc1 ZINC000035297932 172112420 /nfs/dbraw/zinc/11/24/20/172112420.db2.gz QVFHFECXDOJDSW-CQSZACIVSA-N 0 2 290.363 1.979 50 0 CDAALN CCN(C(=O)C[N@H+]1CCCC[C@@H]1C(=O)[O-])c1ccccc1 ZINC000035297932 172112422 /nfs/dbraw/zinc/11/24/22/172112422.db2.gz QVFHFECXDOJDSW-CQSZACIVSA-N 0 2 290.363 1.979 50 0 CDAALN CC(C)OC(=O)C(O)(C(F)(F)F)C(F)(F)F ZINC000072265756 176352002 /nfs/dbraw/zinc/35/20/02/176352002.db2.gz IEVNPPUQTLYFNJ-UHFFFAOYSA-N 0 2 254.126 1.794 50 0 CDAALN C[C@@H]1CN(c2nnc(-c3ccccc3)c(=O)[nH]2)CCO1 ZINC000041194273 297087219 /nfs/dbraw/zinc/08/72/19/297087219.db2.gz HXMIJBOFJYGHSN-SNVBAGLBSA-N 0 2 272.308 1.469 50 0 CDAALN C[C@H](C(=O)[O-])[N@@H+]1C[C@@H](C)O[C@H](c2ccsc2)C1 ZINC000268306356 298217452 /nfs/dbraw/zinc/21/74/52/298217452.db2.gz 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/nfs/dbraw/zinc/88/52/49/355885249.db2.gz BFFVGQBYGKVGSL-MNOVXSKESA-N 0 2 267.306 1.400 50 0 CDAALN COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1OC ZINC000000139013 355890687 /nfs/dbraw/zinc/89/06/87/355890687.db2.gz VVYKDOVBUSRSCZ-LDYMZIIASA-N 0 2 269.322 1.492 50 0 CDAALN COc1cc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)cc(OC)c1O ZINC000004646382 356040020 /nfs/dbraw/zinc/04/00/20/356040020.db2.gz RZIREYLLBTUPAS-CPCISQLKSA-N 0 2 285.321 1.198 50 0 biogenic,in-vitro CDAALN CCOC(=O)[C@H](c1ccccc1)[C@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000017143118 356455545 /nfs/dbraw/zinc/45/55/45/356455545.db2.gz XDBMTQVSHNQIFU-UTUOFQBUSA-N 0 2 295.360 1.449 50 0 CDAALN COc1ccc(C)cc1S(=O)(=O)Nc1cccc(C)n1 ZINC000036638916 356876206 /nfs/dbraw/zinc/87/62/06/356876206.db2.gz DCRNWMIXGSMVTQ-UHFFFAOYSA-N 0 2 292.360 1.930 50 0 CDAALN C[C@@H](NC(=O)CC1SC(N)=NC1=O)c1ccccc1 ZINC000011859640 374467908 /nfs/dbraw/zinc/46/79/08/374467908.db2.gz PAQVLOMEBGZZRY-SCZZXKLOSA-N 0 2 277.349 1.211 50 0 CDAALN Cc1nnc(NN=Cc2c(F)cccc2F)[nH]c1=O ZINC000254493330 375040159 /nfs/dbraw/zinc/04/01/59/375040159.db2.gz PSWZOFDDOGVWLR-UHFFFAOYSA-N 0 2 265.223 1.610 50 0 CDAALN C[C@@H](C(=O)[O-])[C@H](C)NC(=O)c1ccc(-n2cc[nH+]c2)cc1 ZINC000263461870 131293951 /nfs/dbraw/zinc/29/39/51/131293951.db2.gz QCMGDZSFKSMOLV-MNOVXSKESA-N 0 2 287.319 1.711 50 0 CDAALN O=S(=O)(Nc1ccccn1)c1cncc(F)c1 ZINC000096408022 544551937 /nfs/dbraw/zinc/55/19/37/544551937.db2.gz GQXIQDXFCSPING-UHFFFAOYSA-N 0 2 253.258 1.417 50 0 CDAALN Nn1c(C(O)(c2ccccc2)c2ccccc2)n[nH]c1=S ZINC000020158855 295376121 /nfs/dbraw/zinc/37/61/21/295376121.db2.gz GEBHZXKBLKXFNR-UHFFFAOYSA-N 0 2 298.371 1.565 50 0 CDAALN CC(C)CCn1c(=O)c2nn(C)cc2[nH]c1=S ZINC000033268076 482890157 /nfs/dbraw/zinc/89/01/57/482890157.db2.gz CSPBWNWVWNXFKV-UHFFFAOYSA-N 0 2 252.343 1.465 50 0 CDAALN Cc1ccc(S(=O)(=O)Nc2cnccn2)cc1F ZINC000095945391 185038520 /nfs/dbraw/zinc/03/85/20/185038520.db2.gz PRXDAXPWJANCQH-UHFFFAOYSA-N 0 2 267.285 1.725 50 0 CDAALN CN(C)c1ccc(NC(=O)C[C@@H]2SC(=N)NC2=O)cc1 ZINC000003903601 356012951 /nfs/dbraw/zinc/01/29/51/356012951.db2.gz NSBFUWKFMRCDNW-JTQLQIEISA-N 0 2 292.364 1.248 50 0 CDAALN CN(C)c1ccc(NC(=O)CC2SC(=N)NC2=O)cc1 ZINC000003903601 356012954 /nfs/dbraw/zinc/01/29/54/356012954.db2.gz NSBFUWKFMRCDNW-JTQLQIEISA-N 0 2 292.364 1.248 50 0 CDAALN O=C(N[C@@H]1CC(=O)c2cc3c(cc21)OCO3)C(F)(F)F ZINC000004050757 356017191 /nfs/dbraw/zinc/01/71/91/356017191.db2.gz HKZPPLCWYCSMAM-SSDOTTSWSA-N 0 2 287.193 1.721 50 0 CDAALN CCCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1 ZINC000001603376 356088010 /nfs/dbraw/zinc/08/80/10/356088010.db2.gz UAFUDNOKRZAGCJ-UHFFFAOYSA-N 0 2 298.393 1.874 50 0 CDAALN CCc1c(C)nn(C[C@@H]2[NH2+][C@H](C(=O)[O-])CS2)c1C ZINC000034926139 356823254 /nfs/dbraw/zinc/82/32/54/356823254.db2.gz UZEJRRNNRZLNNF-WDEREUQCSA-N 0 2 269.370 1.178 50 0 CDAALN Cc1cc(CNc2nc(N)[nH+]c3ccc(C(=O)[O-])cc32)n[nH]1 ZINC000067714843 357620471 /nfs/dbraw/zinc/62/04/71/357620471.db2.gz YUXNVNHFRRYEBM-UHFFFAOYSA-N 0 2 298.306 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291.355 1.032 50 0 CDAALN O=C(NC[C@@H]1[C@H]2COC[C@H]21)c1cc(F)c(F)c(O)c1F ZINC000367810784 526565136 /nfs/dbraw/zinc/56/51/36/526565136.db2.gz ANCYODYVZYZCBH-WHUPJOBBSA-N 0 2 287.237 1.432 50 0 CDAALN Nc1cc(C[N@@H+]2CC[C@H](CNc3cccc[nH+]3)C2)ccn1 ZINC000191503850 362446943 /nfs/dbraw/zinc/44/69/43/362446943.db2.gz FRFFJKRRBRAYIO-CQSZACIVSA-N 0 2 283.379 1.993 50 0 CDAALN C[C@@H](NC(=O)COCc1ccccc1)c1n[nH]c(=N)s1 ZINC000584889191 349348142 /nfs/dbraw/zinc/34/81/42/349348142.db2.gz GKWIURRTWHXRPE-SECBINFHSA-N 0 2 292.364 1.345 50 0 CDAALN Cc1ccc(NC(=O)C[C@H]2SC(=N)NC2=O)c(C)c1 ZINC000018143489 366088673 /nfs/dbraw/zinc/08/86/73/366088673.db2.gz GMRMDUQALTUEAT-SNVBAGLBSA-N 0 2 277.349 1.798 50 0 CDAALN Cc1ccc(NC(=O)CC2SC(=N)NC2=O)c(C)c1 ZINC000018143489 366088676 /nfs/dbraw/zinc/08/86/76/366088676.db2.gz GMRMDUQALTUEAT-SNVBAGLBSA-N 0 2 277.349 1.798 50 0 CDAALN O=S(=O)(Nc1cccnc1)c1cccc2nonc21 ZINC000013947586 356367013 /nfs/dbraw/zinc/36/70/13/356367013.db2.gz LUTXOBWAZOTPHM-UHFFFAOYSA-N 0 2 276.277 1.419 50 0 CDAALN CN(C[C@@H]1Cc2ccccc2C[N@@H+]1C)c1nc(N)cc[nH+]1 ZINC000095511009 358695865 /nfs/dbraw/zinc/69/58/65/358695865.db2.gz HAXDTGYPIMFZIP-AWEZNQCLSA-N 0 2 283.379 1.552 50 0 CDAALN O=C([O-])c1cccc(C[NH+]2CCC(c3ccn[nH]3)CC2)n1 ZINC000215337442 358884142 /nfs/dbraw/zinc/88/41/42/358884142.db2.gz VALIXXOAGFUJCI-UHFFFAOYSA-N 0 2 286.335 1.883 50 0 CDAALN CC(=O)c1c(F)cccc1NCCCc1n[nH]c(=O)[nH]1 ZINC000089265768 373301020 /nfs/dbraw/zinc/30/10/20/373301020.db2.gz SCGNWPJOVSBOJU-UHFFFAOYSA-N 0 2 278.287 1.484 50 0 CDAALN Cc1nc2[nH]c(Cc3ccccc3)nn2c(=O)c1CCO ZINC000102693449 373613923 /nfs/dbraw/zinc/61/39/23/373613923.db2.gz MOJAHSGPAXFKIM-UHFFFAOYSA-N 0 2 284.319 1.264 50 0 CDAALN CCOC(=O)c1ccc(Nc2nncc(=O)[nH]2)cc1 ZINC000008997580 170361382 /nfs/dbraw/zinc/36/13/82/170361382.db2.gz AQIBHIFUSWQBDI-UHFFFAOYSA-N 0 2 260.253 1.498 50 0 CDAALN C[C@@H]1CN(c2cccc(C(=O)[O-])[nH+]2)CC[C@]1(C)O ZINC000091860490 297080014 /nfs/dbraw/zinc/08/00/14/297080014.db2.gz 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C[C@H](C(=O)[O-])[N@@H+]1CCO[C@H](CCc2ccccc2)C1 ZINC000263565677 131298257 /nfs/dbraw/zinc/29/82/57/131298257.db2.gz FSESOXPKCPDCFH-TZMCWYRMSA-N 0 2 263.337 1.793 50 0 CDAALN C[C@H](C(=O)[O-])[N@H+]1CCO[C@H](CCc2ccccc2)C1 ZINC000263565677 131298258 /nfs/dbraw/zinc/29/82/58/131298258.db2.gz FSESOXPKCPDCFH-TZMCWYRMSA-N 0 2 263.337 1.793 50 0 CDAALN CC(C)C[C@H](NC(=O)NCCCn1cc[nH+]c1)C(=O)[O-] ZINC000035369388 172160865 /nfs/dbraw/zinc/16/08/65/172160865.db2.gz GPJKKMNSKFDLDN-NSHDSACASA-N 0 2 282.344 1.072 50 0 CDAALN O=C([O-])c1ccc(N2CC(c3ccncc3)C2)[nH+]c1 ZINC000072121009 176319495 /nfs/dbraw/zinc/31/94/95/176319495.db2.gz KTADYHXKTGPHOF-UHFFFAOYSA-N 0 2 255.277 1.779 50 0 CDAALN CC(C)[C@@H](C(N)=O)n1cc[nH+]c1-c1ccccc1C(=O)[O-] ZINC000071738786 279801660 /nfs/dbraw/zinc/80/16/60/279801660.db2.gz YOEORZHKJOSFKU-LBPRGKRZSA-N 0 2 287.319 1.931 50 0 CDAALN Cc1cc(O)c(C(=O)/C=C\N2CCCCC2)c(=O)o1 ZINC000034771818 341992971 /nfs/dbraw/zinc/99/29/71/341992971.db2.gz JLBZECYIJRXUDH-YVMONPNESA-N 0 2 263.293 1.836 50 0 CDAALN CCCCCCNC(CC)=C1C(=O)NC(=O)NC1=O ZINC000096787036 185113781 /nfs/dbraw/zinc/11/37/81/185113781.db2.gz AXWMPJYCIGWAQQ-UHFFFAOYSA-N 0 2 267.329 1.186 50 0 CDAALN CCOc1ccccc1[C@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000000138403 355890639 /nfs/dbraw/zinc/89/06/39/355890639.db2.gz PTQJFSRFZBZEIV-ONGXEEELSA-N 0 2 253.323 1.874 50 0 CDAALN Cn1ccc(NS(=O)(=O)c2ccc3c(c2)CCC3)n1 ZINC000028779286 356725139 /nfs/dbraw/zinc/72/51/39/356725139.db2.gz SDUOWAWNGXNWHT-UHFFFAOYSA-N 0 2 277.349 1.710 50 0 CDAALN CSc1nc2nc(-c3ccccc3)cc(=O)n2[nH]1 ZINC000100506854 356780531 /nfs/dbraw/zinc/78/05/31/356780531.db2.gz GSHMWZICZVJZCJ-UHFFFAOYSA-N 0 2 258.306 1.807 50 0 CDAALN O=C1N=NC(SCc2nnc(-c3ccco3)o2)N1 ZINC000194618011 358527481 /nfs/dbraw/zinc/52/74/81/358527481.db2.gz HCLATGCZEDCITM-UHFFFAOYSA-N 0 2 265.254 1.446 50 0 CDAALN O=c1[nH]nc(SCc2nnc(-c3ccco3)o2)[nH]1 ZINC000194618011 358527485 /nfs/dbraw/zinc/52/74/85/358527485.db2.gz HCLATGCZEDCITM-UHFFFAOYSA-N 0 2 265.254 1.446 50 0 CDAALN O=C(NN1C(=O)[C@H]2CCCC[C@@H]2C1=O)c1ccco1 ZINC000100888756 358837065 /nfs/dbraw/zinc/83/70/65/358837065.db2.gz PLIFTYKRJPCIJM-IUCAKERBSA-N 0 2 262.265 1.100 50 0 CDAALN COc1cccc2c1C[C@H]1C[C@H](C(=O)[O-])C[NH+]=C1C2 ZINC000034429338 359397143 /nfs/dbraw/zinc/39/71/43/359397143.db2.gz AHWKYPUNEIHQJL-MNOVXSKESA-N 0 2 259.305 1.956 50 0 CDAALN O=c1[nH]c(NCc2ccncc2)nnc1-c1ccccc1 ZINC000016675934 360430492 /nfs/dbraw/zinc/43/04/92/360430492.db2.gz QVOLDPMLJGITMC-UHFFFAOYSA-N 0 2 279.303 1.839 50 0 CDAALN Cc1noc(C)c1S(=O)(=O)Nc1cccc(CO)c1 ZINC000000154946 364091608 /nfs/dbraw/zinc/09/16/08/364091608.db2.gz MBEGMRMQFWQYLH-UHFFFAOYSA-N 0 2 282.321 1.585 50 0 CDAALN O=C(CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)Nc1nccs1 ZINC000012528878 367714713 /nfs/dbraw/zinc/71/47/13/367714713.db2.gz MVYXNBJDHAWJOE-IUCAKERBSA-N 0 2 291.332 1.033 50 0 CDAALN CCn1nccc1NS(=O)(=O)c1cccs1 ZINC000028249281 375221083 /nfs/dbraw/zinc/22/10/83/375221083.db2.gz MNQKJSKCDWRKLE-UHFFFAOYSA-N 0 2 257.340 1.765 50 0 CDAALN COc1ccc(O)c(C=NNc2nnc(C)c(=O)[nH]2)c1 ZINC000254737979 375396856 /nfs/dbraw/zinc/39/68/56/375396856.db2.gz BMWFWBFQPJJZGW-UHFFFAOYSA-N 0 2 275.268 1.046 50 0 CDAALN C[C@@H](NC(=O)c1ccc(-n2cc[nH+]c2)cc1)[C@@H](C)C(=O)[O-] ZINC000263461867 131293796 /nfs/dbraw/zinc/29/37/96/131293796.db2.gz QCMGDZSFKSMOLV-GHMZBOCLSA-N 0 2 287.319 1.711 50 0 CDAALN O=c1c(-n2cncn2)c[nH]n1-c1ccc(Cl)cc1 ZINC000005763696 304843734 /nfs/dbraw/zinc/84/37/34/304843734.db2.gz SKZSGQYJIIOKJZ-UHFFFAOYSA-N 0 2 261.672 1.812 50 0 CDAALN O=C1NC(=O)N(Cc2cccc(C(F)(F)F)c2)C1=O ZINC000005671057 170126486 /nfs/dbraw/zinc/12/64/86/170126486.db2.gz BWERQUCQARSPDS-UHFFFAOYSA-N 0 2 272.182 1.284 50 0 CDAALN COc1cc(C(O)=C[S@](C)=O)cc(OC)c1OC ZINC000071771460 176262289 /nfs/dbraw/zinc/26/22/89/176262289.db2.gz VPIOLYAPZNACCB-GOSISDBHSA-N 0 2 272.322 1.274 50 0 CDAALN CCCN(Cc1[nH+]ccn1C)C(=O)CCC(=O)[O-] ZINC000534581021 328311615 /nfs/dbraw/zinc/31/16/15/328311615.db2.gz HQZSVPUHXYNLQR-UHFFFAOYSA-N 0 2 253.302 1.024 50 0 CDAALN CCc1nsc(N[C@H]2CCO[C@H](c3cnn(C)c3)C2)n1 ZINC000585092223 482827515 /nfs/dbraw/zinc/82/75/15/482827515.db2.gz KCCDITMPLYAHDU-QWRGUYRKSA-N 0 2 293.396 1.588 50 0 CDAALN CCc1nsc(N[C@@H]2CCO[C@H](c3cnn(C)c3)C2)n1 ZINC000585092222 482827876 /nfs/dbraw/zinc/82/78/76/482827876.db2.gz KCCDITMPLYAHDU-MNOVXSKESA-N 0 2 293.396 1.588 50 0 CDAALN CC(C)c1csc(C(=O)NCc2n[nH]c(=O)[nH]2)n1 ZINC000822275541 925615106 /nfs/dbraw/zinc/61/51/06/925615106.db2.gz LAADMKPJHHBKLZ-UHFFFAOYSA-N 0 2 267.314 1.020 50 0 CDAALN O=c1[nH]nc(CNc2ccc(Br)cc2)[nH]1 ZINC000061718020 362087170 /nfs/dbraw/zinc/08/71/70/362087170.db2.gz WHXXEKSMAMWYJH-UHFFFAOYSA-N 0 2 269.102 1.473 50 0 CDAALN CC(C)(C)Oc1ccc(C(=O)NCc2n[nH]c(=O)[nH]2)cc1 ZINC000084240886 362260573 /nfs/dbraw/zinc/26/05/73/362260573.db2.gz QHURNAJACHLDOE-UHFFFAOYSA-N 0 2 290.323 1.205 50 0 CDAALN Cn1c(O)c(Cc2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000105467561 530040197 /nfs/dbraw/zinc/04/01/97/530040197.db2.gz CNBJYDMHKFRCJV-UHFFFAOYSA-N 0 2 280.711 1.549 50 0 CDAALN 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Cc1[nH]n(-c2ccccc2)c(=O)c1C(=O)NCc1ccco1 ZINC000101900815 364741883 /nfs/dbraw/zinc/74/18/83/364741883.db2.gz NCQRZBNYNHFKOL-AWEZNQCLSA-N 0 2 297.314 1.935 50 0 CDAALN C[C@H](NC(=O)CC1SC(N)=NC1=O)c1ccccc1 ZINC000013151272 374657897 /nfs/dbraw/zinc/65/78/97/374657897.db2.gz PAQVLOMEBGZZRY-WPRPVWTQSA-N 0 2 277.349 1.211 50 0 CDAALN COc1cccc(OC)c1C[C@H]1SC(=O)NC1=O ZINC000004108611 375503245 /nfs/dbraw/zinc/50/32/45/375503245.db2.gz DECCRUBOWDDGBB-SNVBAGLBSA-N 0 2 267.306 1.598 50 0 CDAALN Cc1nc2sccc2c(NCCc2n[nH]c(=O)[nH]2)n1 ZINC000067867422 377272143 /nfs/dbraw/zinc/27/21/43/377272143.db2.gz BLPRHWVNEYUHTJ-UHFFFAOYSA-N 0 2 276.325 1.066 50 0 CDAALN Cc1n[n-]c(Nc2ccc([NH+]3CCCC3)cc2)nc1=O ZINC000041597212 379401301 /nfs/dbraw/zinc/40/13/01/379401301.db2.gz QGJZTRYNRUXKOA-UHFFFAOYSA-N 0 2 271.324 1.817 50 0 CDAALN CCOC(=O)c1nn(-c2ccccc2)c(O)cc1=O ZINC000005644648 170123727 /nfs/dbraw/zinc/12/37/27/170123727.db2.gz MVKWJPUFMPFSNN-UHFFFAOYSA-N 0 2 260.249 1.115 50 0 CDAALN CCOc1ccc(NC(=O)C[C@H]2SC(=N)NC2=O)cc1 ZINC000009087472 170362979 /nfs/dbraw/zinc/36/29/79/170362979.db2.gz HRTJVCUWYSKTTP-SNVBAGLBSA-N 0 2 293.348 1.580 50 0 CDAALN CCOc1ccc(NC(=O)CC2SC(=N)NC2=O)cc1 ZINC000009087472 170362981 /nfs/dbraw/zinc/36/29/81/170362981.db2.gz HRTJVCUWYSKTTP-SNVBAGLBSA-N 0 2 293.348 1.580 50 0 CDAALN CCN(C(=O)Cc1cn2c([nH+]1)CCCC2)[C@H](C)C(=O)[O-] ZINC000663126759 413973521 /nfs/dbraw/zinc/97/35/21/413973521.db2.gz YUXHZZFWQLDSMW-SNVBAGLBSA-N 0 2 279.340 1.084 50 0 CDAALN CC(C)c1nccc(C[N@@H+]2CCOC[C@H]2CC(=O)[O-])n1 ZINC000072129798 176321367 /nfs/dbraw/zinc/32/13/67/176321367.db2.gz RALKGVHBIQNNAF-GFCCVEGCSA-N 0 2 279.340 1.276 50 0 CDAALN CC(C)c1nccc(C[N@H+]2CCOC[C@H]2CC(=O)[O-])n1 ZINC000072129798 176321368 /nfs/dbraw/zinc/32/13/68/176321368.db2.gz RALKGVHBIQNNAF-GFCCVEGCSA-N 0 2 279.340 1.276 50 0 CDAALN Cc1nc2c(NS(=O)(=O)c3cccs3)cccn2n1 ZINC000072408191 176397967 /nfs/dbraw/zinc/39/79/67/176397967.db2.gz HUTLPTZHIKSLST-UHFFFAOYSA-N 0 2 294.361 1.900 50 0 CDAALN Nc1cc(C[N@@H+]2CC[C@@H](CNc3cccc[nH+]3)C2)ccn1 ZINC000191503834 362446698 /nfs/dbraw/zinc/44/66/98/362446698.db2.gz FRFFJKRRBRAYIO-AWEZNQCLSA-N 0 2 283.379 1.993 50 0 CDAALN O=C(N[C@H]1CC(=O)c2cc3c(cc21)OCO3)C(F)(F)F ZINC000004050754 295839802 /nfs/dbraw/zinc/83/98/02/295839802.db2.gz HKZPPLCWYCSMAM-ZETCQYMHSA-N 0 2 287.193 1.721 50 0 CDAALN COc1cccc2c1C[C@@H]1C[C@H](C(=O)[O-])C[NH+]=C1C2 ZINC000034429337 363327089 /nfs/dbraw/zinc/32/70/89/363327089.db2.gz AHWKYPUNEIHQJL-QWRGUYRKSA-N 0 2 259.305 1.956 50 0 CDAALN [O-][n+]1c2c3ccccc3c(O)c-2[nH]c2c1CCCC2 ZINC000001406017 355934743 /nfs/dbraw/zinc/93/47/43/355934743.db2.gz VITKMXPVZUWSEJ-OAHLLOKOSA-N 0 2 254.289 1.656 50 0 CDAALN CC(=O)c1c(O)n(-c2ccc(C)c(C)c2)c(=O)[nH]c1=O ZINC000100316098 357315895 /nfs/dbraw/zinc/31/58/95/357315895.db2.gz OPZBRVVNXBONCO-LLVKDONJSA-N 0 2 274.276 1.091 50 0 CDAALN Cc1nonc1[C@@H]1CCC[N@@H+]1Cc1ncccc1C(=O)[O-] ZINC000065372276 357531918 /nfs/dbraw/zinc/53/19/18/357531918.db2.gz 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Cc1cccc(NS(=O)(=O)c2cccc(F)c2)n1 ZINC000072542994 360536334 /nfs/dbraw/zinc/53/63/34/360536334.db2.gz AUCNMRQYWIBCGZ-UHFFFAOYSA-N 0 2 266.297 1.752 50 0 CDAALN Cc1n[nH]cc1S(=O)(=O)Nc1ccc2c(c1)OCCO2 ZINC000037730937 370015618 /nfs/dbraw/zinc/01/56/18/370015618.db2.gz XBFRVCDNMRUZBJ-UHFFFAOYSA-N 0 2 295.320 1.290 50 0 CDAALN Cc1cccnc1C[C@@H](C)NC(=O)CCc1cc(=O)[nH]o1 ZINC000299778798 372755029 /nfs/dbraw/zinc/75/50/29/372755029.db2.gz HKBLOROBLCFNPV-LLVKDONJSA-N 0 2 289.335 1.764 50 0 CDAALN CNC(=O)[C@@H](c1ccccc1F)[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000078931367 374362400 /nfs/dbraw/zinc/36/24/00/374362400.db2.gz BCRBTTKAUIKUOM-NWDGAFQWSA-N 0 2 280.299 1.162 50 0 biogenic,in-vitro CDAALN CNC(=O)[C@@H](c1ccccc1F)[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000078931367 374362405 /nfs/dbraw/zinc/36/24/05/374362405.db2.gz BCRBTTKAUIKUOM-NWDGAFQWSA-N 0 2 280.299 1.162 50 0 biogenic,in-vitro CDAALN CCOC(=O)C=C(O)c1ccc(N2CCOCC2)cc1 ZINC000090471031 135063146 /nfs/dbraw/zinc/06/31/46/135063146.db2.gz 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CDAALN CCc1ccsc1C(=O)Nc1nncc(=O)[nH]1 ZINC000096499666 529636977 /nfs/dbraw/zinc/63/69/77/529636977.db2.gz CWBPGPMYVZQWAO-UHFFFAOYSA-N 0 2 250.283 1.453 50 0 CDAALN O=S(=O)(Nc1cn[nH]c1)c1cccc(-c2nnco2)c1 ZINC000090230738 179936607 /nfs/dbraw/zinc/93/66/07/179936607.db2.gz YWLQJRKNUHVFAQ-UHFFFAOYSA-N 0 2 291.292 1.261 50 0 CDAALN C[C@]1(c2ccccc2)CCC(=O)N(Cc2n[nH]c(=O)[nH]2)C1 ZINC000091859064 180275665 /nfs/dbraw/zinc/27/56/65/180275665.db2.gz XOTINCKYVVZRFH-HNNXBMFYSA-N 0 2 286.335 1.178 50 0 CDAALN CCOc1ccc(NC(=O)C[C@@H]2SC(=O)NC2=O)cc1 ZINC000001185579 355930239 /nfs/dbraw/zinc/93/02/39/355930239.db2.gz LKMJGRROURLNFV-JTQLQIEISA-N 0 2 294.332 1.766 50 0 CDAALN COc1cccc(C[C@H]2SC(=O)NC2=O)c1O ZINC000001402312 355934628 /nfs/dbraw/zinc/93/46/28/355934628.db2.gz NEGMWQHKFXMFMK-MRVPVSSYSA-N 0 2 253.279 1.295 50 0 CDAALN Cc1cc(F)ccc1NS(=O)(=O)c1cnn(C)c1 ZINC000032913179 356434013 /nfs/dbraw/zinc/43/40/13/356434013.db2.gz XIROMJWBERWIJL-UHFFFAOYSA-N 0 2 269.301 1.668 50 0 CDAALN 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