smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCNC=C1C(=O)NC(=O)N(c2c(C)cc(C)cc2C)C1=O ZINC000019204192 285149548 /nfs/dbraw/zinc/14/95/48/285149548.db2.gz PJWKTCYKWRUSMY-WQLSENKSSA-N 0 2 301.346 1.688 50 10 DDCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccoc3)C2=O)c1 ZINC000000088779 406620517 /nfs/dbraw/zinc/62/05/17/406620517.db2.gz DCJHPHRUTZMMQU-NTUHNPAUSA-N 0 2 312.281 1.955 50 10 DDCALN COc1cc(C=C2C(=O)NC(=O)N(C)C2=O)cc([N+](=O)[O-])c1O ZINC000013810057 406868750 /nfs/dbraw/zinc/86/87/50/406868750.db2.gz PCZCWXWFBSYWAE-XVNBXDOJSA-N 0 2 321.245 1.241 50 10 DDCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNCc1ccccc1 ZINC000100437812 407307935 /nfs/dbraw/zinc/30/79/35/407307935.db2.gz FCRZUHWFLMLEGM-QINSGFPZSA-N 0 2 321.336 1.943 50 10 DDCALN CCCCNC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000019595343 696068993 /nfs/dbraw/zinc/06/89/93/696068993.db2.gz GROYBSBVXFDCIO-BENRWUELSA-N 0 2 301.346 1.851 50 10 DDCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNC1CC1 ZINC000005763703 406737077 /nfs/dbraw/zinc/73/70/77/406737077.db2.gz LNTFJVBTDORDKN-YRNVUSSQSA-N 0 2 305.721 1.559 50 10 DDCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccco2)C1=O ZINC000004765572 406728861 /nfs/dbraw/zinc/72/88/61/406728861.db2.gz RBFLGKKYYIXARQ-LUAWRHEFSA-N 0 2 312.281 1.955 50 10 DDCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNCc1ccccc1 ZINC000002909614 406704016 /nfs/dbraw/zinc/70/40/16/406704016.db2.gz FCRZUHWFLMLEGM-NTCAYCPXSA-N 0 2 321.336 1.943 50 10 DDCALN C[C@@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3)C(=O)[O-] ZINC000000405963 406645918 /nfs/dbraw/zinc/64/59/18/406645918.db2.gz TVNUGKCFZWXJQK-SECBINFHSA-N 0 2 317.341 1.940 50 10 DDCALN COC(=O)c1ccc(N2NC(=O)/C(=C\c3ccco3)C2=O)cc1 ZINC000005660595 181268593 /nfs/dbraw/zinc/26/85/93/181268593.db2.gz WQEMNNNGMBEYDT-UKTHLTGXSA-N 0 2 312.281 1.528 50 10 DDCALN CC[C@@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C(=O)[O-] ZINC000000124992 406622254 /nfs/dbraw/zinc/62/22/54/406622254.db2.gz GFSKEUPEPKKENX-CYBMUJFWSA-N 0 2 317.341 1.940 50 10 DDCALN CC[C@H](C)NC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000100365051 257272768 /nfs/dbraw/zinc/27/27/68/257272768.db2.gz IYYRHAGLDHYTMM-AWPPVZKDSA-N 0 2 301.346 1.850 50 10 DDCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1cccc(O)c1 ZINC000006230975 406736104 /nfs/dbraw/zinc/73/61/04/406736104.db2.gz DIYJJXUOVSEIRU-GXDHUFHOSA-N 0 2 323.308 1.971 50 10 DDCALN Cn1cccc1/C=C1\C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000013765382 406867949 /nfs/dbraw/zinc/86/79/49/406867949.db2.gz UGHWCUBMYPEWNP-PKNBQFBNSA-N 0 2 313.288 1.831 50 10 DDCALN CCCCNC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000095481336 185373842 /nfs/dbraw/zinc/37/38/42/185373842.db2.gz GROYBSBVXFDCIO-ZRDIBKRKSA-N 0 2 301.346 1.851 50 10 DDCALN COCCNC=C1C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000001886014 406682074 /nfs/dbraw/zinc/68/20/74/406682074.db2.gz PANIUTQLYYJGHB-DHZHZOJOSA-N 0 2 323.736 1.043 50 10 DDCALN C[C@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C(=O)[O-] ZINC000000101172 299322964 /nfs/dbraw/zinc/32/29/64/299322964.db2.gz AFDCVEKQYSLRDS-QMMMGPOBSA-N 0 2 303.314 1.550 50 10 biogenic DDCALN Cc1ccccc1N1C(=O)NC(=O)C(=Cc2cccn2C)C1=O ZINC000000053578 406617497 /nfs/dbraw/zinc/61/74/97/406617497.db2.gz XLEDEHGGVRZZLV-JLHYYAGUSA-N 0 2 309.325 2.000 50 10 DDCALN COCCCNC=C1C(=O)NC(=O)N(c2cccc(C)c2)C1=O ZINC000026521481 406905540 /nfs/dbraw/zinc/90/55/40/406905540.db2.gz LOIOGQDDIXCRIF-RAXLEYEMSA-N 0 2 317.345 1.088 50 10 DDCALN Cn1cccc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000013774192 406867536 /nfs/dbraw/zinc/86/75/36/406867536.db2.gz LGCUMIRZLXGPFS-UKTHLTGXSA-N 0 2 313.288 1.831 50 10 DDCALN O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc21 ZINC000004098600 181072452 /nfs/dbraw/zinc/07/24/52/181072452.db2.gz SOEDEYVDCDYMMH-UHFFFAOYSA-N 0 2 302.238 1.988 50 10 biogenic,in-vivo DDCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNN1CCCCC1 ZINC000008743617 406795387 /nfs/dbraw/zinc/79/53/87/406795387.db2.gz CLIDQMWVPRZRDE-ACCUITESSA-N 0 2 314.345 1.348 50 10 DDCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(O)c(O)c1 ZINC000013511482 406863142 /nfs/dbraw/zinc/86/31/42/406863142.db2.gz BALKKLPJQHKSGU-WQLSENKSSA-N 0 2 324.292 1.764 50 10 DDCALN COC(=O)C1=C(C)NC(=O)N[C@H]1c1cc([N+](=O)[O-])ccc1O ZINC000034651271 406964125 /nfs/dbraw/zinc/96/41/25/406964125.db2.gz GXIRWCBVFMZUJA-NSHDSACASA-N 0 2 307.262 1.101 50 10 DDCALN Cc1cccc(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)c1 ZINC000000440952 406648704 /nfs/dbraw/zinc/64/87/04/406648704.db2.gz QMBHGWXHBCGHKC-GXDHUFHOSA-N 0 2 309.325 2.000 50 10 DDCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(O)cc1 ZINC000100463124 193799847 /nfs/dbraw/zinc/79/98/47/193799847.db2.gz LCGXWBUNZZADFG-UVTDQMKNSA-N 0 2 323.308 1.971 50 10 DDCALN O=C1NC(=O)N(c2ccccc2Cl)C(=O)C1=CNC1CC1 ZINC000005768454 406736118 /nfs/dbraw/zinc/73/61/18/406736118.db2.gz LSFALJCYFCSOTO-VQHVLOKHSA-N 0 2 305.721 1.559 50 10 DDCALN O=C(c1ccccc1)n1c(O)cc(=O)n1C(=O)c1ccccc1 ZINC000105989589 194177766 /nfs/dbraw/zinc/17/77/66/194177766.db2.gz VHQKTCMTRMSGFV-UHFFFAOYSA-N 0 2 308.293 1.643 50 10 DDCALN CC[C@H](C)NC=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O ZINC000019595337 696068653 /nfs/dbraw/zinc/06/86/53/696068653.db2.gz FSULHFBFOYBDMK-RGAIUGGKSA-N 0 2 317.345 1.550 50 10 DDCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nn1cnnc1 ZINC000100535681 407307880 /nfs/dbraw/zinc/30/78/80/407307880.db2.gz WALBJLMFDKKBNP-WUXMJOGZSA-N 0 2 302.725 1.782 50 10 DDCALN COc1cc(C=C2SC(=S)NC2=O)cc([N+](=O)[O-])c1O ZINC000013476727 294910458 /nfs/dbraw/zinc/91/04/58/294910458.db2.gz OFNYZMRIPRDMHD-XBXARRHUSA-N 0 2 312.328 1.798 50 10 DDCALN O=C([O-])[C@H]1CS[C@H](c2cc(Br)ccc2O)[NH2+]1 ZINC000003671762 257267462 /nfs/dbraw/zinc/26/74/62/257267462.db2.gz YWRRCPQGGUVNQC-VXNVDRBHSA-N 0 2 304.165 1.943 50 10 DDCALN O=C([O-])[C@@H]1CS[C@@H](c2cc(Br)ccc2O)[NH2+]1 ZINC000000040042 406614210 /nfs/dbraw/zinc/61/42/10/406614210.db2.gz YWRRCPQGGUVNQC-CBAPKCEASA-N 0 2 304.165 1.943 50 10 DDCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccn3)C2=O)c1 ZINC000101350072 418493822 /nfs/dbraw/zinc/49/38/22/418493822.db2.gz WMWIPNIMGVSDAR-JLHYYAGUSA-N 0 2 322.324 1.969 50 10 DDCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)c1 ZINC000000031810 406615630 /nfs/dbraw/zinc/61/56/30/406615630.db2.gz QSGLBVAGJWXHLX-UKTHLTGXSA-N 0 2 312.281 1.955 50 10 DDCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1nn[nH]n1 ZINC000100501393 407307994 /nfs/dbraw/zinc/30/79/94/407307994.db2.gz YUTHPEZRLPCWGF-POHAHGRESA-N 0 2 303.713 1.572 50 10 DDCALN Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000004023343 181063792 /nfs/dbraw/zinc/06/37/92/181063792.db2.gz LGJPYVYHVUZGPT-LBPRGKRZSA-N 0 2 303.314 1.856 50 10 biogenic DDCALN Cc1cc(=O)oc2c1ccc(O)c2C[N@H+]1CCC[C@H]1C(=O)[O-] ZINC000004023343 181063794 /nfs/dbraw/zinc/06/37/94/181063794.db2.gz LGJPYVYHVUZGPT-LBPRGKRZSA-N 0 2 303.314 1.856 50 10 biogenic DDCALN Cc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1nn[nH]n1 ZINC000100922785 407308911 /nfs/dbraw/zinc/30/89/11/407308911.db2.gz AWWHPGGQVUYBMK-POHAHGRESA-N 0 2 303.713 1.572 50 10 DDCALN COc1ccccc1N1C(=O)NC(=O)C(=Cc2ccoc2)C1=O ZINC000005043569 696012142 /nfs/dbraw/zinc/01/21/42/696012142.db2.gz OQJVRRWRMCTHRB-FLIBITNWSA-N 0 2 312.281 1.955 50 10 DDCALN CC[C@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C(=O)[O-] ZINC000000124990 288050891 /nfs/dbraw/zinc/05/08/91/288050891.db2.gz GFSKEUPEPKKENX-ZDUSSCGKSA-N 0 2 317.341 1.940 50 10 DDCALN Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000000517403 696005406 /nfs/dbraw/zinc/00/54/06/696005406.db2.gz LGJPYVYHVUZGPT-GFCCVEGCSA-N 0 2 303.314 1.856 50 10 DDCALN Cc1cc(=O)oc2c1ccc(O)c2C[N@H+]1CCC[C@@H]1C(=O)[O-] ZINC000000517403 696005410 /nfs/dbraw/zinc/00/54/10/696005410.db2.gz LGJPYVYHVUZGPT-GFCCVEGCSA-N 0 2 303.314 1.856 50 10 DDCALN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)NC1=O ZINC000016607588 182053627 /nfs/dbraw/zinc/05/36/27/182053627.db2.gz RSNVYHVYDVQQKT-SNVBAGLBSA-N 0 2 312.285 1.158 50 10 DDCALN CCOc1ccc(N2C(=O)NC(=O)C(=S(C)C)C2=O)cc1 ZINC000013739529 406867150 /nfs/dbraw/zinc/86/71/50/406867150.db2.gz LQZMIYKSNWUIMH-UHFFFAOYSA-N 0 2 308.359 1.369 50 10 DDCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1cccc(O)c1 ZINC000100370943 407307530 /nfs/dbraw/zinc/30/75/30/407307530.db2.gz DIYJJXUOVSEIRU-UVTDQMKNSA-N 0 2 323.308 1.971 50 10 DDCALN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\NN1CCCCC1 ZINC000019949475 406886446 /nfs/dbraw/zinc/88/64/46/406886446.db2.gz CLIDQMWVPRZRDE-QBFSEMIESA-N 0 2 314.345 1.144 50 10 DDCALN Cc1ccc(NN=Nc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)cc1 ZINC000100697919 407308188 /nfs/dbraw/zinc/30/81/88/407308188.db2.gz GSDVDCFDIVEOAH-UHFFFAOYSA-N 0 2 313.321 1.380 50 10 DDCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccoc3)C2=O)c1 ZINC000006182437 406735154 /nfs/dbraw/zinc/73/51/54/406735154.db2.gz DCJHPHRUTZMMQU-QPEQYQDCSA-N 0 2 312.281 1.955 50 10 DDCALN Cn1cccc1/C=C1/C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000000501554 406652916 /nfs/dbraw/zinc/65/29/16/406652916.db2.gz UGHWCUBMYPEWNP-LUAWRHEFSA-N 0 2 313.288 1.831 50 10 DDCALN O=C(C1CCC1)N1CC[NH+](Cc2cc([N+](=O)[O-])ccc2[O-])CC1 ZINC000069776243 406771001 /nfs/dbraw/zinc/77/10/01/406771001.db2.gz GYBGWAVZCSXEJR-UHFFFAOYSA-N 0 2 319.361 1.745 50 10 DDCALN Cc1cc2sc(=NC=C3C(=O)NC(=O)NC3=O)[nH]c2c(C)c1 ZINC000013999605 301464736 /nfs/dbraw/zinc/46/47/36/301464736.db2.gz KZXWCVSXDCPRPE-UHFFFAOYSA-N 0 2 316.342 1.575 50 10 DDCALN CCS(=O)(=O)Nc1ccc(O)c(Sc2nc[nH]n2)c1 ZINC000011566496 181693994 /nfs/dbraw/zinc/69/39/94/181693994.db2.gz QJHXMLPVGOJZHJ-UHFFFAOYSA-N 0 2 300.365 1.423 50 10 DDCALN CN(C)c1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1 ZINC000033458623 406962264 /nfs/dbraw/zinc/96/22/64/406962264.db2.gz GJUODRXSQWUNRG-YVMONPNESA-N 0 2 302.290 1.620 50 10 DDCALN COc1cc(C=C2SC(=S)NC2=O)cc([N+](=O)[O-])c1O ZINC000012418407 294910437 /nfs/dbraw/zinc/91/04/37/294910437.db2.gz OFNYZMRIPRDMHD-YWEYNIOJSA-N 0 2 312.328 1.798 50 10 DDCALN CC[C@H](C)NC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000005686597 406736526 /nfs/dbraw/zinc/73/65/26/406736526.db2.gz IYYRHAGLDHYTMM-UTEVDWOZSA-N 0 2 301.346 1.850 50 10 DDCALN Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C=Nn1cnnc1 ZINC000016672026 182057246 /nfs/dbraw/zinc/05/72/46/182057246.db2.gz PIBZATVIXIXECO-SDQBBNPISA-N 0 2 302.725 1.782 50 10 DDCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccccn1 ZINC000006474568 134475096 /nfs/dbraw/zinc/47/50/96/134475096.db2.gz KWNQIUZTZWSXOE-BENRWUELSA-N 0 2 308.297 1.660 50 10 DDCALN CN(C)c1ccc(C=CC(O)=C2C(=O)NC(=O)N(C)C2=O)cc1 ZINC000101409937 407309728 /nfs/dbraw/zinc/30/97/28/407309728.db2.gz MJDFKYGNRWUZLC-KYMGNXKASA-N 0 2 315.329 1.286 50 10 DDCALN CC[C@@H](C)NC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000100365045 257272774 /nfs/dbraw/zinc/27/27/74/257272774.db2.gz IYYRHAGLDHYTMM-ZGSOTFDTSA-N 0 2 301.346 1.850 50 10 DDCALN CCOC(=O)N1CC[NH+](Cc2cc([N+](=O)[O-])ccc2[O-])CC1 ZINC000069348875 406697788 /nfs/dbraw/zinc/69/77/88/406697788.db2.gz ATJQGOHHMVQKPH-UHFFFAOYSA-N 0 2 309.322 1.575 50 10 DDCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc[nH]3)C2=O)c1 ZINC000004833397 134464574 /nfs/dbraw/zinc/46/45/74/134464574.db2.gz XJNICTAUXNECBD-JYRVWZFOSA-N 0 2 311.297 1.690 50 10 DDCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)cc1 ZINC000000494027 406654361 /nfs/dbraw/zinc/65/43/61/406654361.db2.gz CBBOMGLQZQJTMC-UKTHLTGXSA-N 0 2 312.281 1.955 50 10 DDCALN COC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc([N+](=O)[O-])ccc1O ZINC000034651272 406964038 /nfs/dbraw/zinc/96/40/38/406964038.db2.gz GXIRWCBVFMZUJA-LLVKDONJSA-N 0 2 307.262 1.101 50 10 DDCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)c1 ZINC000013039779 406858590 /nfs/dbraw/zinc/85/85/90/406858590.db2.gz QSGLBVAGJWXHLX-LCYFTJDESA-N 0 2 312.281 1.955 50 10 DDCALN COC(=O)CSc1sc(C(=O)OC)c(O)c1C(=O)OC ZINC000005067200 181200034 /nfs/dbraw/zinc/20/00/34/181200034.db2.gz UBKIIZRINJGYIC-UHFFFAOYSA-N 0 2 320.344 1.292 50 10 DDCALN CN(C)c1ccc(-n2cccc2C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000004676843 181135350 /nfs/dbraw/zinc/13/53/50/181135350.db2.gz LWYDNZHTUHXQBI-UHFFFAOYSA-N 0 2 324.340 1.293 50 10 DDCALN C[C@@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C(=O)[O-] ZINC000000101174 296134757 /nfs/dbraw/zinc/13/47/57/296134757.db2.gz AFDCVEKQYSLRDS-MRVPVSSYSA-N 0 2 303.314 1.550 50 10 biogenic DDCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccccn3)C2=O)cc1 ZINC000006279965 406739928 /nfs/dbraw/zinc/73/99/28/406739928.db2.gz ZZXIOMUVJMWROR-RAXLEYEMSA-N 0 2 322.324 1.969 50 10 DDCALN O=C1NC(=O)C(=Cc2cc(Cl)c(O)c(Cl)c2)C(=O)N1 ZINC000008767490 406794693 /nfs/dbraw/zinc/79/46/93/406794693.db2.gz NEBBOBDTRXBEMQ-UHFFFAOYSA-N 0 2 301.085 1.653 50 10 DDCALN CCOc1ccccc1N1C(=O)NC(=O)C(=CNC2CC2)C1=O ZINC000005673391 181270039 /nfs/dbraw/zinc/27/00/39/181270039.db2.gz PLENWQRYEUJDDA-PKNBQFBNSA-N 0 2 315.329 1.304 50 10 DDCALN O=C1NC(=O)N(c2cccc(Cl)c2)C(=O)C1=CNC1CC1 ZINC000005763075 406735743 /nfs/dbraw/zinc/73/57/43/406735743.db2.gz MSGHAKBRTKQIHN-YRNVUSSQSA-N 0 2 305.721 1.559 50 10 DDCALN Cc1ccccc1NN=Nc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000100717706 281345683 /nfs/dbraw/zinc/34/56/83/281345683.db2.gz BOMYWMDOWZRKKI-UHFFFAOYSA-N 0 2 313.321 1.380 50 10 DDCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccoc3)C2=O)cc1 ZINC000004807372 181153777 /nfs/dbraw/zinc/15/37/77/181153777.db2.gz SLHMXDCMCTYIQP-JYRVWZFOSA-N 0 2 312.281 1.955 50 10 DDCALN O=C([O-])[C@@H]1CS[C@H](c2cc(Br)ccc2O)[NH2+]1 ZINC000000040043 406614551 /nfs/dbraw/zinc/61/45/51/406614551.db2.gz YWRRCPQGGUVNQC-IONNQARKSA-N 0 2 304.165 1.943 50 10 DDCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccccn1 ZINC000101350201 418493761 /nfs/dbraw/zinc/49/37/61/418493761.db2.gz KWNQIUZTZWSXOE-ZRDIBKRKSA-N 0 2 308.297 1.660 50 10 DDCALN COc1cc(C=C2C(=O)NC(=O)N(C)C2=O)cc([N+](=O)[O-])c1O ZINC000008743374 406795659 /nfs/dbraw/zinc/79/56/59/406795659.db2.gz PCZCWXWFBSYWAE-CLTKARDFSA-N 0 2 321.245 1.241 50 10 DDCALN O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CO ZINC000101123234 407308752 /nfs/dbraw/zinc/30/87/52/407308752.db2.gz VFHALGNWFDGIHT-YVMONPNESA-N 0 2 311.091 1.474 50 10 DDCALN C[C@H]([NH2+]Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3)C(=O)[O-] ZINC000000405962 406645367 /nfs/dbraw/zinc/64/53/67/406645367.db2.gz TVNUGKCFZWXJQK-VIFPVBQESA-N 0 2 317.341 1.940 50 10 biogenic DDCALN CN1C(=O)NC(=O)/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000000441226 289850738 /nfs/dbraw/zinc/85/07/38/289850738.db2.gz DWEWPNFBSVEDFM-QHHAFSJGSA-N 0 2 315.112 1.791 50 10 DDCALN CN(C)c1ccc(C=Cc2[nH]c(=O)[nH]c(=O)c2[N+](=O)[O-])cc1 ZINC000004007425 181061867 /nfs/dbraw/zinc/06/18/67/181061867.db2.gz GJUODRXSQWUNRG-VMPITWQZSA-N 0 2 302.290 1.620 50 10 DDCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(O)cc1 ZINC000005616808 181263987 /nfs/dbraw/zinc/26/39/87/181263987.db2.gz LCGXWBUNZZADFG-GXDHUFHOSA-N 0 2 323.308 1.971 50 10 DDCALN CCS(CC)=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000013774186 181893998 /nfs/dbraw/zinc/89/39/98/181893998.db2.gz HLDLKAWMFDCZSA-UHFFFAOYSA-N 0 2 310.350 1.890 50 10 DDCALN O=C1NC(=O)N(c2ccc(O)cc2)C(=O)/C1=C/c1ccc(O)cc1 ZINC000015837779 182020903 /nfs/dbraw/zinc/02/09/03/182020903.db2.gz DKUIVNPQFJRYJZ-NTEUORMPSA-N 0 2 324.292 1.764 50 10 DDCALN O=C([O-])[C@H]1CS[C@@H](c2cc(Br)ccc2O)[NH2+]1 ZINC000000040040 406615860 /nfs/dbraw/zinc/61/58/60/406615860.db2.gz YWRRCPQGGUVNQC-APPZFPTMSA-N 0 2 304.165 1.943 50 10 DDCALN CCS(CC)=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000013774357 406867939 /nfs/dbraw/zinc/86/79/39/406867939.db2.gz OOQAYXLQJCPZMR-UHFFFAOYSA-N 0 2 310.350 1.890 50 10 DDCALN CC[C@@H](C)NC=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O ZINC000019595336 696068986 /nfs/dbraw/zinc/06/89/86/696068986.db2.gz FSULHFBFOYBDMK-QLWWJYNRSA-N 0 2 317.345 1.550 50 10 DDCALN Nc1ccccc1NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000022781182 134655786 /nfs/dbraw/zinc/65/57/86/134655786.db2.gz ZQRHIYGMMBYINI-BENRWUELSA-N 0 2 322.324 1.848 50 10 DDCALN CC(C)(C)NC(=O)CNC(=O)NCc1cc([N+](=O)[O-])ccc1O ZINC000035292633 406970664 /nfs/dbraw/zinc/97/06/64/406970664.db2.gz NZGBFUQLKVTKME-UHFFFAOYSA-N 0 2 324.337 1.014 50 10 DDCALN O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNC1CC1 ZINC000101080528 407308728 /nfs/dbraw/zinc/30/87/28/407308728.db2.gz LNTFJVBTDORDKN-XFFZJAGNSA-N 0 2 305.721 1.559 50 10 DDCALN COc1cccc(OC)c1C(=O)NN1C(=O)CSC1=S ZINC000036611922 406980367 /nfs/dbraw/zinc/98/03/67/406980367.db2.gz OWHMHRYMBUCPBQ-UHFFFAOYSA-N 0 2 312.372 1.209 50 10 DDCALN CCc1ccc2[nH]c(=NC=C3C(=O)NC(=O)NC3=O)sc2c1 ZINC000013999593 406870261 /nfs/dbraw/zinc/87/02/61/406870261.db2.gz UOHAQAGWARYTSU-UHFFFAOYSA-N 0 2 316.342 1.521 50 10 DDCALN CC[C@@H](C)NC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000005686555 406736785 /nfs/dbraw/zinc/73/67/85/406736785.db2.gz IYYRHAGLDHYTMM-LWMMSDEHSA-N 0 2 301.346 1.850 50 10 DDCALN COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc1 ZINC000004678068 406727239 /nfs/dbraw/zinc/72/72/39/406727239.db2.gz WQQXNUWNHLETLC-NTEUORMPSA-N 0 2 323.308 1.757 50 10 DDCALN Cn1c2[nH]c(N=NNc3ccccc3F)nc2c(=O)n(C)c1=O ZINC000100716102 407308369 /nfs/dbraw/zinc/30/83/69/407308369.db2.gz CQVXYZKCWRVWRZ-UHFFFAOYSA-N 0 2 317.284 1.210 50 10 DDCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccccc1O ZINC000008645032 134489433 /nfs/dbraw/zinc/48/94/33/134489433.db2.gz JXNWMSXYRCPRJJ-BENRWUELSA-N 0 2 323.308 1.971 50 10 DDCALN Cn1cccc1/C=C1/C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000000502387 406653160 /nfs/dbraw/zinc/65/31/60/406653160.db2.gz LGCUMIRZLXGPFS-LCYFTJDESA-N 0 2 313.288 1.831 50 10 DDCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccccc1O ZINC000100460681 407307774 /nfs/dbraw/zinc/30/77/74/407307774.db2.gz JXNWMSXYRCPRJJ-ZRDIBKRKSA-N 0 2 323.308 1.971 50 10 DDCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccccn3)C2=O)c1 ZINC000006533942 406738025 /nfs/dbraw/zinc/73/80/25/406738025.db2.gz WMWIPNIMGVSDAR-RAXLEYEMSA-N 0 2 322.324 1.969 50 10 DDCALN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccn3C)C2=O)cc1 ZINC000005043684 696011981 /nfs/dbraw/zinc/01/19/81/696011981.db2.gz IWZPQCYLCNLDED-UVTDQMKNSA-N 0 2 309.325 2.000 50 10 DDCALN O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12 ZINC000013520048 406862514 /nfs/dbraw/zinc/86/25/14/406862514.db2.gz ARSRJFRKVXALTF-UHFFFAOYSA-N 0 2 302.238 1.988 50 10 endogenous,in-man DDCALN O=c1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)cc(O)c1-2 ZINC000013520048 406862517 /nfs/dbraw/zinc/86/25/17/406862517.db2.gz ARSRJFRKVXALTF-UHFFFAOYSA-N 0 2 302.238 1.988 50 10 endogenous,in-man DDCALN