smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1cc(F)c(O)c(F)c1)N1CCCO1 ZINC000097096159 398225077 /nfs/dbraw/zinc/22/50/77/398225077.db2.gz SALXKKRUAOODPB-UHFFFAOYSA-N 0 2 229.182 1.448 50 0 BDAALN Cc1ccc(C)c([C@H]2OC(=O)NC2=O)c1 ZINC000039392974 343125292 /nfs/dbraw/zinc/12/52/92/343125292.db2.gz UJBTWDXPWHSHCC-SECBINFHSA-N 0 2 205.213 1.611 50 0 BDAALN O=C([O-])[C@@H]1CCC[N@@H+]1CC(=O)Nc1ccccc1 ZINC000032579444 343237863 /nfs/dbraw/zinc/23/78/63/343237863.db2.gz UAGGXIWZVQOGNW-NSHDSACASA-N 0 2 248.282 1.174 50 0 BDAALN O=C([O-])[C@@H]1CCC[N@H+]1CC(=O)Nc1ccccc1 ZINC000032579444 343237864 /nfs/dbraw/zinc/23/78/64/343237864.db2.gz UAGGXIWZVQOGNW-NSHDSACASA-N 0 2 248.282 1.174 50 0 BDAALN COc1ccc(Nc2nncc(=O)[nH]2)cc1 ZINC000008741338 187249999 /nfs/dbraw/zinc/24/99/99/187249999.db2.gz PCKLWFBSFXXYNP-UHFFFAOYSA-N 0 2 218.216 1.329 50 0 BDAALN CCc1c(O)[nH]c(=O)n1-c1ccccc1 ZINC000000078153 343268835 /nfs/dbraw/zinc/26/88/35/343268835.db2.gz ZZMDVDRXCDOBCA-SECBINFHSA-N 0 2 204.229 1.521 50 0 BDAALN Cc1nc(N)cc(Nc2ccc(C(=O)[O-])cc2)[nH+]1 ZINC000040162971 343397441 /nfs/dbraw/zinc/39/74/41/343397441.db2.gz YJPLTPJWODOCDP-UHFFFAOYSA-N 0 2 244.254 1.809 50 0 BDAALN CC(C)c1nc(N2CC([NH+](C)C)C2)cc[nH+]1 ZINC000095986696 187288714 /nfs/dbraw/zinc/28/87/14/187288714.db2.gz GAWWEGRMGDOLDX-UHFFFAOYSA-N 0 2 220.320 1.350 50 0 BDAALN Cc1cc(=O)n2[nH]c(C(C)(C)C)cc2n1 ZINC000000165451 346401927 /nfs/dbraw/zinc/40/19/27/346401927.db2.gz MARKXZVYUMHNFZ-UHFFFAOYSA-N 0 2 205.261 1.629 50 0 BDAALN Cc1ccccc1N[C@H]1SC(=O)NC1=O ZINC000000969683 179306930 /nfs/dbraw/zinc/30/69/30/179306930.db2.gz FHDMQTCVTPKBMD-VIFPVBQESA-N 0 2 222.269 1.716 50 0 BDAALN Cc1ccccc1[C@H]1C[N@H+](CC(=O)[O-])[C@H](C)CO1 ZINC000266531521 179349257 /nfs/dbraw/zinc/34/92/57/179349257.db2.gz MFDZMLKUMXJPBO-DGCLKSJQSA-N 0 2 249.310 1.841 50 0 BDAALN Cc1ccccc1[C@H]1C[N@@H+](CC(=O)[O-])[C@H](C)CO1 ZINC000266531521 179349259 /nfs/dbraw/zinc/34/92/59/179349259.db2.gz MFDZMLKUMXJPBO-DGCLKSJQSA-N 0 2 249.310 1.841 50 0 BDAALN CC(=O)c1ccc(Nc2nc(O)cc(=O)[nH]2)cc1 ZINC000005817138 351068493 /nfs/dbraw/zinc/06/84/93/351068493.db2.gz VVPFQUBZEMCKOQ-UHFFFAOYSA-N 0 2 245.238 1.544 50 0 BDAALN CCc1cnc(C[N@H+](C)[C@@H](C)C(=O)[O-])s1 ZINC000237043963 351290490 /nfs/dbraw/zinc/29/04/90/351290490.db2.gz KJRSOBNTRKAWIM-ZETCQYMHSA-N 0 2 228.317 1.610 50 0 BDAALN CCc1cnc(C[N@@H+](C)[C@@H](C)C(=O)[O-])s1 ZINC000237043963 351290492 /nfs/dbraw/zinc/29/04/92/351290492.db2.gz KJRSOBNTRKAWIM-ZETCQYMHSA-N 0 2 228.317 1.610 50 0 BDAALN CC(C)(C)OC(=O)NCc1cc(=O)[nH]o1 ZINC000039630729 361022554 /nfs/dbraw/zinc/02/25/54/361022554.db2.gz UFHSATSEOWIFOC-UHFFFAOYSA-N 0 2 214.221 1.405 50 0 BDAALN O=c1cnnc(Nc2ccc3c(c2)OCO3)[nH]1 ZINC000008997348 183305065 /nfs/dbraw/zinc/30/50/65/183305065.db2.gz OQBSJRREEOTPEQ-UHFFFAOYSA-N 0 2 232.199 1.050 50 0 BDAALN C[C@H](NC(=O)c1ccncc1)C(C)(F)F ZINC000335470792 384289458 /nfs/dbraw/zinc/28/94/58/384289458.db2.gz MBLUKARNDXTRAK-ZETCQYMHSA-N 0 2 214.215 1.855 50 0 BDAALN Cc1cc(N(C)C[C@H](C)C(=O)[O-])nc(C2CC2)[nH+]1 ZINC000263548538 135359460 /nfs/dbraw/zinc/35/94/60/135359460.db2.gz IYTKCURLPFULFK-QMMMGPOBSA-N 0 2 249.314 1.819 50 0 BDAALN O=C(Nc1ccccc1F)C1=C(O)CCC1=O ZINC000101817742 410797176 /nfs/dbraw/zinc/79/71/76/410797176.db2.gz LHPYYDFCNXSVHI-UHFFFAOYSA-N 0 2 235.214 1.312 50 0 BDAALN CC(=O)c1c(O)c2ccccc2n1C(C)=O ZINC000102987289 410868305 /nfs/dbraw/zinc/86/83/05/410868305.db2.gz OWVJOPOZUCWLST-LLVKDONJSA-N 0 2 217.224 1.193 50 0 BDAALN CC1=NN(c2nc(C)cc(C)n2)C(=O)[C@@H]1C ZINC000100127609 168135327 /nfs/dbraw/zinc/13/53/27/168135327.db2.gz DCLJFCKCPYGNBT-MRVPVSSYSA-N 0 2 218.260 1.452 50 0 BDAALN CCOC(=O)C=C(O)c1cccc(OC)c1 ZINC000002575227 170197423 /nfs/dbraw/zinc/19/74/23/170197423.db2.gz FDPPVAYPZOORBP-UHFFFAOYSA-N 0 2 222.240 1.831 50 0 BDAALN CCOC(=O)c1oc(C(=O)OCC)c(O)c1O ZINC000000132981 170309557 /nfs/dbraw/zinc/30/95/57/170309557.db2.gz JGCMPUKYPRCPRE-UHFFFAOYSA-N 0 2 244.199 1.044 50 0 BDAALN Cc1cccc(NS(=O)(=O)c2cccnc2)n1 ZINC000096408026 411710439 /nfs/dbraw/zinc/71/04/39/411710439.db2.gz GHAUWHLYBMSPGW-UHFFFAOYSA-N 0 2 249.295 1.586 50 0 BDAALN CCn1c(C)cc(C(O)=CS(C)(=O)=O)c1C ZINC000047958944 172134802 /nfs/dbraw/zinc/13/48/02/172134802.db2.gz ZVSFLPFMXBEYBX-UHFFFAOYSA-N 0 2 243.328 1.352 50 0 BDAALN COc1ccc(C)cc1Nc1nncc(=O)[nH]1 ZINC000008739574 175079545 /nfs/dbraw/zinc/07/95/45/175079545.db2.gz PLRPEHPRPWCAQS-UHFFFAOYSA-N 0 2 232.243 1.638 50 0 BDAALN COc1ccc(Cl)cc1[C@H]1OC(=O)NC1=O ZINC000027863856 175122848 /nfs/dbraw/zinc/12/28/48/175122848.db2.gz UXSMKNBVXKFWCJ-MRVPVSSYSA-N 0 2 241.630 1.656 50 0 BDAALN COc1cccc([C@H]2OC(=O)NC2=O)c1OC ZINC000027872732 175296934 /nfs/dbraw/zinc/29/69/34/175296934.db2.gz VQPAZJCWUISDIP-SECBINFHSA-N 0 2 237.211 1.011 50 0 BDAALN COc1ccccc1CC1N=NC(=S)O1 ZINC000036723683 175334525 /nfs/dbraw/zinc/33/45/25/175334525.db2.gz MWIJIUYGQXPJFC-UHFFFAOYSA-N 0 2 222.269 1.958 50 0 BDAALN COc1ccccc1Cc1n[nH]c(=S)o1 ZINC000036723683 175334526 /nfs/dbraw/zinc/33/45/26/175334526.db2.gz MWIJIUYGQXPJFC-UHFFFAOYSA-N 0 2 222.269 1.958 50 0 BDAALN C[C@@H](c1ccccc1)n1c(=O)cc(O)[nH]c1=O ZINC000106119991 176020363 /nfs/dbraw/zinc/02/03/63/176020363.db2.gz KCWHBIDDXMOGPH-QMMMGPOBSA-N 0 2 232.239 1.216 50 0 BDAALN C[C@@H](c1ccccc1)n1c(O)cc(=O)[nH]c1=O ZINC000106119991 176020365 /nfs/dbraw/zinc/02/03/65/176020365.db2.gz KCWHBIDDXMOGPH-QMMMGPOBSA-N 0 2 232.239 1.216 50 0 BDAALN O=C([O-])C[C@@H](n1cc[nH+]c1)C(F)(F)F ZINC000062757411 527627789 /nfs/dbraw/zinc/62/77/89/527627789.db2.gz RYJWYVIXGBZFTF-RXMQYKEDSA-N 0 2 208.139 1.461 50 0 BDAALN Cc1nn2c(nc(-c3ccc(C)cc3)cc2=O)[nH]1 ZINC000100420957 178317318 /nfs/dbraw/zinc/31/73/18/178317318.db2.gz WXGASQQPBLUCSK-UHFFFAOYSA-N 0 2 240.266 1.701 50 0 BDAALN Cc1ccc(-c2nc(=O)c(C)n[nH]2)cc1 ZINC000012336380 178333509 /nfs/dbraw/zinc/33/35/09/178333509.db2.gz CNLVCGMKLBNXPI-UHFFFAOYSA-N 0 2 201.229 1.449 50 0 BDAALN Cc1ccc(N[C@H]2SC(=O)NC2=O)cc1 ZINC000003865883 342738448 /nfs/dbraw/zinc/73/84/48/342738448.db2.gz KAWARGVFKZRXJI-VIFPVBQESA-N 0 2 222.269 1.716 50 0 BDAALN Cc1cc(C)n2[nH]c(=O)c(Br)c2n1 ZINC000004810745 342752568 /nfs/dbraw/zinc/75/25/68/342752568.db2.gz SPPBIAXRTZOZSY-UHFFFAOYSA-N 0 2 242.076 1.402 50 0 BDAALN CC(C)(C)OC(=O)N1C(=O)CC(=O)CC1(C)C ZINC000584880075 343080446 /nfs/dbraw/zinc/08/04/46/343080446.db2.gz GMSOKQZFTCRPDW-UHFFFAOYSA-N 0 2 241.287 1.892 50 0 BDAALN S=c1[nH]nc([C@@H]2COc3ccccc3O2)o1 ZINC000003226832 187246297 /nfs/dbraw/zinc/24/62/97/187246297.db2.gz FRTASWZYMMCPJW-QMMMGPOBSA-N 0 2 236.252 1.871 50 0 BDAALN CC1(C)S[C@@H](c2cccnc2)[NH2+][C@H]1C(=O)[O-] ZINC000002562016 187246341 /nfs/dbraw/zinc/24/63/41/187246341.db2.gz WFIBNIODPWJRHK-IUCAKERBSA-N 0 2 238.312 1.648 50 0 BDAALN [NH3+]c1ccccc1[N-]S(=O)(=O)C(F)(F)F ZINC000036297469 343314567 /nfs/dbraw/zinc/31/45/67/343314567.db2.gz DPYOORODQNBACJ-UHFFFAOYSA-N 0 2 240.206 1.530 50 0 BDAALN CCCc1nc(C(C)=O)c(C(=O)OCC)[nH]1 ZINC000038975879 343380787 /nfs/dbraw/zinc/38/07/87/343380787.db2.gz VZPSJLSTXDBKLC-UHFFFAOYSA-N 0 2 224.260 1.742 50 0 BDAALN COC(=O)C(C)=C(O)c1ccc(OC)cc1 ZINC000041239387 343417240 /nfs/dbraw/zinc/41/72/40/343417240.db2.gz KKCHBAKJRXLXAS-MRVPVSSYSA-N 0 2 222.240 1.687 50 0 BDAALN Cc1ccccc1[C@@H]1[NH2+][C@@H](C(=O)[O-])CS1 ZINC000000102667 179331546 /nfs/dbraw/zinc/33/15/46/179331546.db2.gz QZTWUCKRQBPLEB-NXEZZACHSA-N 0 2 223.297 1.783 50 0 BDAALN Cc1nn2c(nc3c(c2=O)CCCC3)[nH]1 ZINC000008829155 180114616 /nfs/dbraw/zinc/11/46/16/180114616.db2.gz ZZHWRGYFZMLSGQ-UHFFFAOYSA-N 0 2 204.233 1.017 50 0 BDAALN Cc1[nH+]c2ccccn2c1/C=C/C(=O)[O-] ZINC000031973101 180105264 /nfs/dbraw/zinc/10/52/64/180105264.db2.gz LTEJNIMUSXXRQJ-AATRIKPKSA-N 0 2 202.213 1.741 50 0 BDAALN CC(C)Cc1cnc(NS(C)(=O)=O)s1 ZINC000252491026 363436129 /nfs/dbraw/zinc/43/61/29/363436129.db2.gz LIUSNQKVTHYDLB-UHFFFAOYSA-N 0 2 234.346 1.713 50 0 BDAALN N=C1O[C@@H](c2ccc3c(c2)OCO3)C(=O)C1O ZINC000017719973 181208200 /nfs/dbraw/zinc/20/82/00/181208200.db2.gz JNMLMMFHVPVRPD-JTQLQIEISA-N 0 2 235.195 1.791 50 0 BDAALN O=c1[nH]c(O)c(C2CCCCC2)c(=O)[nH]1 ZINC000019535504 358020994 /nfs/dbraw/zinc/02/09/94/358020994.db2.gz XPFQNUZSVPIAMU-UHFFFAOYSA-N 0 2 210.233 1.229 50 0 BDAALN C[C@H]1C[N@H+](CC(=O)[O-])C[C@H](c2ccccc2)O1 ZINC000225449326 370669157 /nfs/dbraw/zinc/66/91/57/370669157.db2.gz OADUWLBOCYHQFW-CMPLNLGQSA-N 0 2 235.283 1.533 50 0 BDAALN C[C@H]1C[N@@H+](CC(=O)[O-])C[C@H](c2ccccc2)O1 ZINC000225449326 370669165 /nfs/dbraw/zinc/66/91/65/370669165.db2.gz OADUWLBOCYHQFW-CMPLNLGQSA-N 0 2 235.283 1.533 50 0 BDAALN O=c1cc(-c2ccccc2)nc2cc[nH]n21 ZINC000006829698 360950350 /nfs/dbraw/zinc/95/03/50/360950350.db2.gz PFLMKFMAYGGFGP-UHFFFAOYSA-N 0 2 211.224 1.690 50 0 BDAALN CCCCNC(=O)C1=C(O)CC(C)(C)CC1=O ZINC000155370660 168837965 /nfs/dbraw/zinc/83/79/65/168837965.db2.gz OPXAUEQQOULPQG-UHFFFAOYSA-N 0 2 239.315 1.477 50 0 BDAALN CCSc1nnc(-c2ccccc2)c(=O)[nH]1 ZINC000009184535 373540717 /nfs/dbraw/zinc/54/07/17/373540717.db2.gz IKIUZYYCKRIJKT-UHFFFAOYSA-N 0 2 233.296 1.944 50 0 BDAALN O=C(N[C@H]1N=CCS1)C(Cl)(Cl)Cl ZINC000025626359 182345839 /nfs/dbraw/zinc/34/58/39/182345839.db2.gz REKDXSLDLGQGSU-SCSAIBSYSA-N 0 2 247.534 1.574 50 0 BDAALN O=c1cc(O)[nH]c(=S)n1Cc1ccco1 ZINC000100312329 183261111 /nfs/dbraw/zinc/26/11/11/183261111.db2.gz PEWMVNQUOKSVGP-UHFFFAOYSA-N 0 2 224.241 1.665 50 0 BDAALN O=c1cc(O)n(Cc2ccco2)c(=S)[nH]1 ZINC000100312329 183261113 /nfs/dbraw/zinc/26/11/13/183261113.db2.gz PEWMVNQUOKSVGP-UHFFFAOYSA-N 0 2 224.241 1.665 50 0 BDAALN CCCOCc1nc(=O)c2sccc2[nH]1 ZINC000049068578 169310676 /nfs/dbraw/zinc/31/06/76/169310676.db2.gz AAYMAVWQHZZJIU-UHFFFAOYSA-N 0 2 224.285 1.911 50 0 BDAALN S=c1[nH]nc(COc2ccccc2)o1 ZINC000000260737 383848334 /nfs/dbraw/zinc/84/83/34/383848334.db2.gz DFWHZFJXCNJMNX-UHFFFAOYSA-N 0 2 208.242 1.937 50 0 BDAALN COC(=O)c1ccc(Nc2nncc(=O)[nH]2)cc1 ZINC000008914592 384227902 /nfs/dbraw/zinc/22/79/02/384227902.db2.gz FCTZWPFQCUXFTH-UHFFFAOYSA-N 0 2 246.226 1.107 50 0 BDAALN O=C([O-])c1cccc(NCc2ccccn2)[nH+]1 ZINC000051042150 384424873 /nfs/dbraw/zinc/42/48/73/384424873.db2.gz DRJNKLALFZZLBT-UHFFFAOYSA-N 0 2 229.239 1.787 50 0 BDAALN Cn1c(=O)c2ccc(Cl)cc2[nH]c1=S ZINC000100433197 384639947 /nfs/dbraw/zinc/63/99/47/384639947.db2.gz FXFUTJSPKZBJHA-UHFFFAOYSA-N 0 2 226.688 1.876 50 0 BDAALN CCCn1c(S)nc2cc(C)[nH]c2c1=O ZINC000103596943 386994897 /nfs/dbraw/zinc/99/48/97/386994897.db2.gz RTQDENJVAQJNRM-UHFFFAOYSA-N 0 2 223.301 1.732 50 0 BDAALN O=C([O-])COc1cc[nH+]c2ccccc21 ZINC000118060157 387474178 /nfs/dbraw/zinc/47/41/78/387474178.db2.gz GSSWQWTVYDDKER-UHFFFAOYSA-N 0 2 203.197 1.698 50 0 BDAALN CCOC(=O)c1cc(O)c2c(=O)cccc-2o1 ZINC000000132951 170290778 /nfs/dbraw/zinc/29/07/78/170290778.db2.gz ORCWNDBOHDDRSM-UHFFFAOYSA-N 0 2 234.207 1.675 50 0 BDAALN COc1ccc2[nH]c(CCC(=O)[O-])[nH+]c2c1 ZINC000013471225 175228665 /nfs/dbraw/zinc/22/86/65/175228665.db2.gz BERQTZASCMALML-UHFFFAOYSA-N 0 2 220.228 1.589 50 0 BDAALN Nc1nc(Nc2ccccc2C(=O)[O-])cc[nH+]1 ZINC000000333609 642772037 /nfs/dbraw/zinc/77/20/37/642772037.db2.gz SOJJTFYDOCVXLS-UHFFFAOYSA-N 0 2 230.227 1.501 50 0 BDAALN O=C([O-])[C@@H]1CS[C@@H](c2ccc(F)cc2)[NH2+]1 ZINC000000138370 342676678 /nfs/dbraw/zinc/67/66/78/342676678.db2.gz GPKWJQGAXZSDCF-IUCAKERBSA-N 0 2 227.260 1.614 50 0 BDAALN O=C([O-])[C@H]1CS[C@@H](c2ccsc2)[NH2+]1 ZINC000000205061 342680054 /nfs/dbraw/zinc/68/00/54/342680054.db2.gz HFXYHJCOHIVMIH-RQJHMYQMSA-N 0 2 215.299 1.536 50 0 BDAALN O=C(c1ccc(O)cc1O)c1ccc(O)cc1O ZINC000000039103 342670739 /nfs/dbraw/zinc/67/07/39/342670739.db2.gz WXNRYSGJLQFHBR-UHFFFAOYSA-N 0 2 246.218 1.740 50 0 biogenic,in-vitro BDAALN O=C([O-])[C@H]1CS[C@@H](c2cccc(O)c2)[NH2+]1 ZINC000000053465 342671574 /nfs/dbraw/zinc/67/15/74/342671574.db2.gz FJKZSYINEIIGCM-BDAKNGLRSA-N 0 2 225.269 1.180 50 0 BDAALN S=c1[nH]nc([C@H]2COc3ccccc3O2)o1 ZINC000003226833 342731523 /nfs/dbraw/zinc/73/15/23/342731523.db2.gz FRTASWZYMMCPJW-MRVPVSSYSA-N 0 2 236.252 1.871 50 0 BDAALN COc1ccc2[nH]c(CCCC(=O)[O-])[nH+]c2c1 ZINC000019737146 187252745 /nfs/dbraw/zinc/25/27/45/187252745.db2.gz AARADTVSJJIALE-UHFFFAOYSA-N 0 2 234.255 1.979 50 0 BDAALN O=c1[nH]nc(CNc2ccc(Cl)cc2)[nH]1 ZINC000036559157 343320340 /nfs/dbraw/zinc/32/03/40/343320340.db2.gz WOMGHBFPIPEDFU-UHFFFAOYSA-N 0 2 224.651 1.364 50 0 BDAALN Cc1nc(N)cc(Nc2cccc(C(=O)[O-])c2)[nH+]1 ZINC000040162970 343397466 /nfs/dbraw/zinc/39/74/66/343397466.db2.gz UUEWOYRXOCZQFF-UHFFFAOYSA-N 0 2 244.254 1.809 50 0 BDAALN CC1(C)S[C@H](c2ccncc2)[NH2+][C@@H]1C(=O)[O-] ZINC000075272560 187261890 /nfs/dbraw/zinc/26/18/90/187261890.db2.gz CULRMXDEHPITBT-RKDXNWHRSA-N 0 2 238.312 1.648 50 0 BDAALN CS(=O)(=O)Nc1cc(-c2ccccc2)on1 ZINC000186429710 345965507 /nfs/dbraw/zinc/96/55/07/345965507.db2.gz IZPIXDIDZLOIPG-UHFFFAOYSA-N 0 2 238.268 1.713 50 0 BDAALN Cc1ccc(CSc2nncc(=O)[nH]2)cc1 ZINC000005625980 346286186 /nfs/dbraw/zinc/28/61/86/346286186.db2.gz VASCMKLJIGCAIU-UHFFFAOYSA-N 0 2 233.296 1.766 50 0 BDAALN 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/nfs/dbraw/zinc/05/91/18/180059118.db2.gz ZAIVRCMUXWMMBY-UHFFFAOYSA-N 0 2 234.303 1.623 50 0 BDAALN Cc1nn2c(nc(C)c(Br)c2=O)[nH]1 ZINC000009604840 180113866 /nfs/dbraw/zinc/11/38/66/180113866.db2.gz CTVNNNXBDZYACR-UHFFFAOYSA-N 0 2 243.064 1.209 50 0 BDAALN CCCCCCn1c(O)cc(=O)[nH]c1=O ZINC000007260937 363206124 /nfs/dbraw/zinc/20/61/24/363206124.db2.gz AQXYVKZAUFRWSQ-UHFFFAOYSA-N 0 2 212.249 1.035 50 0 BDAALN CCCCCCn1c(=O)cc(O)[nH]c1=O ZINC000007260937 363206131 /nfs/dbraw/zinc/20/61/31/363206131.db2.gz AQXYVKZAUFRWSQ-UHFFFAOYSA-N 0 2 212.249 1.035 50 0 BDAALN CN(C)c1ccc(Nc2nncc(=O)[nH]2)cc1 ZINC000008738784 188104443 /nfs/dbraw/zinc/10/44/43/188104443.db2.gz YSIMRAVEJZMNRM-UHFFFAOYSA-N 0 2 231.259 1.387 50 0 BDAALN CCOC(=O)NNc1ccc(Cl)nn1 ZINC000075260034 356921592 /nfs/dbraw/zinc/92/15/92/356921592.db2.gz NDTLMPASXQEYOF-UHFFFAOYSA-N 0 2 216.628 1.203 50 0 BDAALN CCOC(=O)NN=c1ccc(Cl)n[nH]1 ZINC000075260034 356921596 /nfs/dbraw/zinc/92/15/96/356921596.db2.gz NDTLMPASXQEYOF-UHFFFAOYSA-N 0 2 216.628 1.203 50 0 BDAALN Cc1cc(C)nc(ONC(=O)OC(C)(C)C)n1 ZINC000075284413 356939365 /nfs/dbraw/zinc/93/93/65/356939365.db2.gz PXSKKMITXIJSDL-UHFFFAOYSA-N 0 2 239.275 1.912 50 0 BDAALN O=C(NCc1n[nH]c(=S)o1)c1cccs1 ZINC000011919858 182275467 /nfs/dbraw/zinc/27/54/67/182275467.db2.gz RETIFUXKHGVMFR-UHFFFAOYSA-N 0 2 241.297 1.350 50 0 BDAALN O=c1cnc(-c2ccc(Cl)cc2)cn1O ZINC000001396780 183006430 /nfs/dbraw/zinc/00/64/30/183006430.db2.gz WEMJPHHAVBJDQF-UHFFFAOYSA-N 0 2 222.631 1.801 50 0 BDAALN O=C([O-])CCc1ccc2c([nH+]1)NCCC2 ZINC000002527507 383971995 /nfs/dbraw/zinc/97/19/95/383971995.db2.gz RFHWDIVYIDWUDL-UHFFFAOYSA-N 0 2 206.245 1.457 50 0 BDAALN COC(=O)c1c[nH]c2ccccc2c1=O ZINC000004962600 384092177 /nfs/dbraw/zinc/09/21/77/384092177.db2.gz VFKCZUXTGSMROI-UHFFFAOYSA-N 0 2 203.197 1.315 50 0 BDAALN Cc1ccc([C@H](C(=O)[O-])[NH+]2CCOCC2)cc1 ZINC000016739308 384466228 /nfs/dbraw/zinc/46/62/28/384466228.db2.gz IEXNONCNAKPQBL-GFCCVEGCSA-N 0 2 235.283 1.453 50 0 BDAALN Cc1ccc2[nH]c(SCc3nn[nH]n3)nc2c1 ZINC000075572290 387292392 /nfs/dbraw/zinc/29/23/92/387292392.db2.gz HIBMHCVYDBCMGF-UHFFFAOYSA-N 0 2 246.299 1.677 50 0 BDAALN Cc1ccc2nc(SCc3nn[nH]n3)[nH]c2c1 ZINC000075572290 387292397 /nfs/dbraw/zinc/29/23/97/387292397.db2.gz HIBMHCVYDBCMGF-UHFFFAOYSA-N 0 2 246.299 1.677 50 0 BDAALN Cc1cc(N2C[C@H](C(=O)[O-])C3(CCC3)C2)nc[nH+]1 ZINC000575608881 387401791 /nfs/dbraw/zinc/40/17/91/387401791.db2.gz PRYOTBBSELUWBG-SNVBAGLBSA-N 0 2 247.298 1.476 50 0 BDAALN Cc1cc(=O)n2c(Nc3ccccc3)n[nH]c2n1 ZINC000100904922 387520407 /nfs/dbraw/zinc/52/04/07/387520407.db2.gz XBQOLVXZERBBHY-UHFFFAOYSA-N 0 2 241.254 1.470 50 0 BDAALN COC(=O)c1nc[nH]c1C(=O)c1ccccc1 ZINC000006499400 387921031 /nfs/dbraw/zinc/92/10/31/387921031.db2.gz ULXOVZUCUVEHTA-UHFFFAOYSA-N 0 2 230.223 1.427 50 0 BDAALN COC(=O)c1[nH]cnc1C(=O)c1ccccc1 ZINC000006499400 387921038 /nfs/dbraw/zinc/92/10/38/387921038.db2.gz ULXOVZUCUVEHTA-UHFFFAOYSA-N 0 2 230.223 1.427 50 0 BDAALN CN(Cc1ccsc1)C(=O)c1nccnc1N ZINC000022694448 172908752 /nfs/dbraw/zinc/90/87/52/172908752.db2.gz VTGIMTYFELBKLA-UHFFFAOYSA-N 0 2 248.311 1.393 50 0 BDAALN COc1ccc(-c2cc(=O)n(CCO)[nH]2)cc1 ZINC000012346493 175032235 /nfs/dbraw/zinc/03/22/35/175032235.db2.gz AEIXTDXATRYPEZ-UHFFFAOYSA-N 0 2 234.255 1.257 50 0 BDAALN COc1cccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)c1 ZINC000000040416 175290701 /nfs/dbraw/zinc/29/07/01/175290701.db2.gz TVACMXQCMBZPME-NXEZZACHSA-N 0 2 239.296 1.483 50 0 BDAALN COc1cccc([C@H]2[NH2+][C@H](C(=O)[O-])CS2)c1 ZINC000000040417 175296684 /nfs/dbraw/zinc/29/66/84/175296684.db2.gz TVACMXQCMBZPME-UWVGGRQHSA-N 0 2 239.296 1.483 50 0 BDAALN Cn1cc[nH+]c1[C@H](CC(=O)[O-])C(F)(F)F ZINC000075855273 398228541 /nfs/dbraw/zinc/22/85/41/398228541.db2.gz IFDSEWHXBGZYQZ-YFKPBYRVSA-N 0 2 222.166 1.541 50 0 BDAALN O=C([O-])[C@@H]1CS[C@@H](c2cccc(F)c2)[NH2+]1 ZINC000000077888 342673115 /nfs/dbraw/zinc/67/31/15/342673115.db2.gz ZCIDMBKXEBMSLH-IUCAKERBSA-N 0 2 227.260 1.614 50 0 BDAALN O=C([O-])[C@@H]1CS[C@@H](c2ccc(O)cc2)[NH2+]1 ZINC000000085488 342673673 /nfs/dbraw/zinc/67/36/73/342673673.db2.gz TWPYJYQNZHPNGQ-IUCAKERBSA-N 0 2 225.269 1.180 50 0 biogenic BDAALN O=C([O-])[C@@H]1CS[C@@H](c2ccccc2)[NH2+]1 ZINC000000040088 342670967 /nfs/dbraw/zinc/67/09/67/342670967.db2.gz AZDYQBFYMBALBY-IUCAKERBSA-N 0 2 209.270 1.475 50 0 BDAALN O=C([O-])c1ccc(C[NH+]2CCOCC2)s1 ZINC000016943917 342917627 /nfs/dbraw/zinc/91/76/27/342917627.db2.gz DSRVTNAXULZVAY-UHFFFAOYSA-N 0 2 227.285 1.279 50 0 BDAALN O=C([O-])c1cc(Br)cn2cc[nH+]c12 ZINC000030678393 343193196 /nfs/dbraw/zinc/19/31/96/343193196.db2.gz XPFDJWFDQORPQO-UHFFFAOYSA-N 0 2 241.044 1.795 50 0 BDAALN CC(C)CN(C)c1ccc(C(=O)[O-])c[nH+]1 ZINC000037108985 343334305 /nfs/dbraw/zinc/33/43/05/343334305.db2.gz QWAQJSRQHWLZCI-UHFFFAOYSA-N 0 2 208.261 1.872 50 0 BDAALN CCCCSc1nc(=O)cc(O)n1CC ZINC000100834271 344416951 /nfs/dbraw/zinc/41/69/51/344416951.db2.gz VXDABDPHWLWPLP-UHFFFAOYSA-N 0 2 228.317 1.861 50 0 BDAALN O=C([O-])C[N@@H+]1CCOC[C@@H]1c1ccccc1 ZINC000218288346 345745001 /nfs/dbraw/zinc/74/50/01/345745001.db2.gz ZFGKCXMUNLQAQD-LLVKDONJSA-N 0 2 221.256 1.145 50 0 BDAALN O=C([O-])C[N@H+]1CCOC[C@@H]1c1ccccc1 ZINC000218288346 345745005 /nfs/dbraw/zinc/74/50/05/345745005.db2.gz ZFGKCXMUNLQAQD-LLVKDONJSA-N 0 2 221.256 1.145 50 0 BDAALN Cc1ccc2c(c1)O[C@@](O)(C(F)(F)F)C(=O)N2 ZINC000002066522 178948987 /nfs/dbraw/zinc/94/89/87/178948987.db2.gz HTRVKJBHLMXDHV-SECBINFHSA-N 0 2 247.172 1.577 50 0 BDAALN Cc1cccc(NC[C@@H](C)N2CC[NH+](C)CC2)[nH+]1 ZINC000097096577 179147003 /nfs/dbraw/zinc/14/70/03/179147003.db2.gz ODHGSIQDTLHDAS-CYBMUJFWSA-N 0 2 248.374 1.438 50 0 BDAALN Cc1ccccc1[C@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000000102669 179350863 /nfs/dbraw/zinc/35/08/63/179350863.db2.gz QZTWUCKRQBPLEB-UWVGGRQHSA-N 0 2 223.297 1.783 50 0 BDAALN Cc1[nH+]c2cc(F)c(F)cc2n1CC(=O)[O-] ZINC000055306149 180080196 /nfs/dbraw/zinc/08/01/96/180080196.db2.gz OTMOXUQANGOJJM-UHFFFAOYSA-N 0 2 226.182 1.708 50 0 BDAALN S=c1[nH]nc(Cc2ccc3c(c2)OCO3)o1 ZINC000008732360 188104500 /nfs/dbraw/zinc/10/45/00/188104500.db2.gz JFIWJXUSTARLNY-UHFFFAOYSA-N 0 2 236.252 1.678 50 0 BDAALN O=c1[nH]c(-c2cnn3ccncc23)ncc1F ZINC000118370023 371015101 /nfs/dbraw/zinc/01/51/01/371015101.db2.gz WSFYDHDOIJTARJ-UHFFFAOYSA-N 0 2 231.190 1.031 50 0 BDAALN O=C(Nc1ccc2nn[nH]c2c1)[C@@H]1CCCOC1 ZINC000096473248 182362303 /nfs/dbraw/zinc/36/23/03/182362303.db2.gz KWXPSNDFJISVFZ-MRVPVSSYSA-N 0 2 246.270 1.323 50 0 BDAALN O=C([O-])Cn1c2ccccc2[nH+]c1C1CC1 ZINC000015635396 182496142 /nfs/dbraw/zinc/49/61/42/182496142.db2.gz CTCIUZFLHYEPHX-UHFFFAOYSA-N 0 2 216.240 1.998 50 0 BDAALN O=c1cnnc(SCCc2ccccc2)[nH]1 ZINC000008670377 183305037 /nfs/dbraw/zinc/30/50/37/183305037.db2.gz QAXYJUSPGKNJBF-UHFFFAOYSA-N 0 2 233.296 1.912 50 0 BDAALN O=Cc1ccc(O)c(I)c1 ZINC000000586305 383877926 /nfs/dbraw/zinc/87/79/26/383877926.db2.gz KNQVIRRXVOTGGT-UHFFFAOYSA-N 0 2 248.019 1.809 50 0 in-vitro BDAALN O=c1cc(O)n(C2CCCC2)c(=S)[nH]1 ZINC000100433901 384641398 /nfs/dbraw/zinc/64/13/98/384641398.db2.gz KKHUVYYAKIYTTL-UHFFFAOYSA-N 0 2 212.274 1.727 50 0 BDAALN O=Cc1ccc(O)cc1I ZINC000082046625 384644262 /nfs/dbraw/zinc/64/42/62/384644262.db2.gz FSNWAMYECSEIEX-UHFFFAOYSA-N 0 2 248.019 1.809 50 0 BDAALN COc1cc(C(=O)[O-])ccc1-n1c[nH+]c(C)c1 ZINC000082656776 384700911 /nfs/dbraw/zinc/70/09/11/384700911.db2.gz QUAJYVPPQOVWQY-UHFFFAOYSA-N 0 2 232.239 1.888 50 0 BDAALN COCc1cc(=O)n2[nH]c(C(C)(C)C)cc2n1 ZINC000018038267 385032145 /nfs/dbraw/zinc/03/21/45/385032145.db2.gz XCTKKWPSCHZPLY-UHFFFAOYSA-N 0 2 235.287 1.467 50 0 BDAALN c1n[n-]c(=[NH+]c2cccnc2)n1C[C@@H]1CCCO1 ZINC000333129349 387017806 /nfs/dbraw/zinc/01/78/06/387017806.db2.gz ASEGDRQVHJEAMG-NSHDSACASA-N 0 2 245.286 1.018 50 0 BDAALN CCSc1nnc(NS(C)(=O)=O)s1 ZINC000075259711 387422369 /nfs/dbraw/zinc/42/23/69/387422369.db2.gz VYBQOPIJPJTSJY-UHFFFAOYSA-N 0 2 239.347 1.022 50 0 BDAALN C[C@@H](C(=O)[O-])[N@@H+]1CCO[C@H](c2ccccc2)C1 ZINC000299752426 388845844 /nfs/dbraw/zinc/84/58/44/388845844.db2.gz UCNBTPSLAGYJSG-JQWIXIFHSA-N 0 2 235.283 1.533 50 0 BDAALN C[C@@H](C(=O)[O-])[N@H+]1CCO[C@H](c2ccccc2)C1 ZINC000299752426 388845846 /nfs/dbraw/zinc/84/58/46/388845846.db2.gz UCNBTPSLAGYJSG-JQWIXIFHSA-N 0 2 235.283 1.533 50 0 BDAALN CC1=NNC(=O)[C@@H]1CCc1ccccc1 ZINC000100127775 168136468 /nfs/dbraw/zinc/13/64/68/168136468.db2.gz FCHOQJFDWATKLO-LLVKDONJSA-N 0 2 202.257 1.741 50 0 BDAALN CCOC(=O)Cc1c(O)c2ccccc2[nH]c1=O ZINC000009045905 170235222 /nfs/dbraw/zinc/23/52/22/170235222.db2.gz VUCHAOBOELFXCJ-UHFFFAOYSA-N 0 2 247.250 1.339 50 0 BDAALN CCOC(=O)c1c[nH]c2cc(OC)ccc2c1=O ZINC000010013837 170289870 /nfs/dbraw/zinc/28/98/70/170289870.db2.gz GWLDDWJZROMBRD-UHFFFAOYSA-N 0 2 247.250 1.713 50 0 biogenic BDAALN COc1ccc(N[C@H]2SC(=O)NC2=O)cc1 ZINC000001202269 175156266 /nfs/dbraw/zinc/15/62/66/175156266.db2.gz HWTYNNHEBQBFOE-VIFPVBQESA-N 0 2 238.268 1.416 50 0 BDAALN COc1ccc2[nH+]c(C(=O)[O-])cc(OC)c2c1 ZINC000071775330 175228041 /nfs/dbraw/zinc/22/80/41/175228041.db2.gz LAUODWAMPIXMAA-UHFFFAOYSA-N 0 2 233.223 1.950 50 0 BDAALN O=C([O-])[C@@H]1CS[C@H](c2cccc(F)c2)[NH2+]1 ZINC000000077889 342672986 /nfs/dbraw/zinc/67/29/86/342672986.db2.gz ZCIDMBKXEBMSLH-DTWKUNHWSA-N 0 2 227.260 1.614 50 0 BDAALN Cc1ccsc1[C@@H]1[NH2+][C@H](C(=O)[O-])CS1 ZINC000000082616 342673225 /nfs/dbraw/zinc/67/32/25/342673225.db2.gz DLPBHIQCNCYXEB-POYBYMJQSA-N 0 2 229.326 1.845 50 0 BDAALN O=C([O-])[C@H]1CS[C@H](c2ccccc2)[NH2+]1 ZINC000000040087 342670934 /nfs/dbraw/zinc/67/09/34/342670934.db2.gz AZDYQBFYMBALBY-RKDXNWHRSA-N 0 2 209.270 1.475 50 0 biogenic BDAALN O=C([O-])c1ccc2[nH]c(CCCO)[nH+]c2c1 ZINC000004243820 342745462 /nfs/dbraw/zinc/74/54/62/342745462.db2.gz DRRLWQSRZYWEAF-UHFFFAOYSA-N 0 2 220.228 1.186 50 0 BDAALN CCCn1c(=O)c2nn(CC)cc2[nH]c1=S ZINC000002537722 342723356 /nfs/dbraw/zinc/72/33/56/342723356.db2.gz GBDYECQZAUIRQH-UHFFFAOYSA-N 0 2 238.316 1.312 50 0 BDAALN CC[NH+](CC)C1(S(=O)(=O)[O-])CCCC1 ZINC000002577262 342725217 /nfs/dbraw/zinc/72/52/17/342725217.db2.gz OMWXARWENSNMSZ-UHFFFAOYSA-N 0 2 221.322 1.486 50 0 BDAALN O=C([O-])c1cn2cc(Br)ccc2[nH+]1 ZINC000003742146 342737454 /nfs/dbraw/zinc/73/74/54/342737454.db2.gz FQBFPVLZLNEQOE-UHFFFAOYSA-N 0 2 241.044 1.795 50 0 BDAALN Cn1c(CCCC(=O)[O-])[nH+]c2cc(N)ccc21 ZINC000004903067 342754189 /nfs/dbraw/zinc/75/41/89/342754189.db2.gz OLZMGZSRWXDGRO-UHFFFAOYSA-N 0 2 233.271 1.563 50 0 BDAALN CC(=O)CC(=O)Nc1ccc(S)cc1 ZINC000005495272 342764811 /nfs/dbraw/zinc/76/48/11/342764811.db2.gz HTQZEEDISOMEAC-UHFFFAOYSA-N 0 2 209.270 1.893 50 0 BDAALN O=C([O-])c1cc(-n2cc[nH+]c2)ccc1O ZINC000020593710 342991676 /nfs/dbraw/zinc/99/16/76/342991676.db2.gz BCDMDOUWGCCDRR-UHFFFAOYSA-N 0 2 204.185 1.276 50 0 BDAALN CC1=NN(c2ccc(Cl)cn2)C(=O)C1 ZINC000196797242 343077364 /nfs/dbraw/zinc/07/73/64/343077364.db2.gz HJBQMCWDZRCSFI-UHFFFAOYSA-N 0 2 209.636 1.848 50 0 BDAALN Cc1cc(=O)n(-c2ccc(Cl)cn2)[nH]1 ZINC000196797242 343077366 /nfs/dbraw/zinc/07/73/66/343077366.db2.gz HJBQMCWDZRCSFI-UHFFFAOYSA-N 0 2 209.636 1.848 50 0 BDAALN O=C([O-])c1cn(Cc2ccccc2)c[nH+]1 ZINC000033966328 343263390 /nfs/dbraw/zinc/26/33/90/343263390.db2.gz KFKAUFNAOVFMPB-UHFFFAOYSA-N 0 2 202.213 1.630 50 0 BDAALN O=C([O-])c1ccc[nH+]c1NCC1CCOCC1 ZINC000042784064 343453593 /nfs/dbraw/zinc/45/35/93/343453593.db2.gz FUVDHRPNJBQOMF-UHFFFAOYSA-N 0 2 236.271 1.618 50 0 BDAALN CC(C)c1c[nH]n2c1nc(=S)[nH]c2=O ZINC000306707356 344409410 /nfs/dbraw/zinc/40/94/10/344409410.db2.gz RGISLMSLBUBTKY-UHFFFAOYSA-N 0 2 210.262 1.616 50 0 BDAALN CCCCCc1cc(=O)n2nc[nH]c2n1 ZINC000006756698 346655251 /nfs/dbraw/zinc/65/52/51/346655251.db2.gz QTDNUJHNLWQLJE-UHFFFAOYSA-N 0 2 206.249 1.563 50 0 BDAALN O=C([O-])[C@@H]1CS[C@@H](c2cccc3[nH]ccc32)[NH2+]1 ZINC000013572913 362785953 /nfs/dbraw/zinc/78/59/53/362785953.db2.gz ROGPMJUBRBCGPW-QWRGUYRKSA-N 0 2 248.307 1.956 50 0 BDAALN Cc1nc(NS(C)(=O)=O)nc2c1CCCC2 ZINC000130587994 180021783 /nfs/dbraw/zinc/02/17/83/180021783.db2.gz ULPWSKQWNCEHST-UHFFFAOYSA-N 0 2 241.316 1.035 50 0 BDAALN Cc1nc2[nH]c(CC(C)C)nn2c(=O)c1C ZINC000096781110 180114469 /nfs/dbraw/zinc/11/44/69/180114469.db2.gz UJHSXJPKFZQXPG-UHFFFAOYSA-N 0 2 220.276 1.645 50 0 BDAALN O=C([O-])C[N@@H+]1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000238160691 191073355 /nfs/dbraw/zinc/07/33/55/191073355.db2.gz IBWAIQSIGONGJU-LLVKDONJSA-N 0 2 239.246 1.284 50 0 BDAALN O=C([O-])C[N@H+]1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000238160691 191073357 /nfs/dbraw/zinc/07/33/57/191073357.db2.gz IBWAIQSIGONGJU-LLVKDONJSA-N 0 2 239.246 1.284 50 0 BDAALN Cc1nc(N2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)cc[nH+]1 ZINC000091493667 180194715 /nfs/dbraw/zinc/19/47/15/180194715.db2.gz KKGYSTCYDXQTCT-WDEREUQCSA-N 0 2 247.298 1.332 50 0 BDAALN Cn1c(CCC(=O)[O-])[nH+]c2cc(N)ccc21 ZINC000004902016 180617311 /nfs/dbraw/zinc/61/73/11/180617311.db2.gz LAJGKMSQNZIEHN-UHFFFAOYSA-N 0 2 219.244 1.173 50 0 BDAALN Cc1ccc(C(=O)C[C@@H]2SC(=N)NC2=O)cc1 ZINC000018127283 188106826 /nfs/dbraw/zinc/10/68/26/188106826.db2.gz KOXDYSVAKRHPQT-JTQLQIEISA-N 0 2 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177243587 /nfs/dbraw/zinc/24/35/87/177243587.db2.gz WQJNHAJSBOGWED-CMPLNLGQSA-N 0 2 235.283 1.533 50 0 BDAALN CCSc1nc(=O)cc(O)n1CC ZINC000100744310 487671328 /nfs/dbraw/zinc/67/13/28/487671328.db2.gz OFGUQUSRZXFENM-UHFFFAOYSA-N 0 2 200.263 1.081 50 0 BDAALN CC(C)c1[nH]c2c([nH+]1)CC[C@@H](C(=O)[O-])C2 ZINC000071482021 398153904 /nfs/dbraw/zinc/15/39/04/398153904.db2.gz MJAHJHYFXIFVHK-SSDOTTSWSA-N 0 2 208.261 1.723 50 0 BDAALN CC(C)c1[nH]c2c([nH+]1)C[C@H](C(=O)[O-])CC2 ZINC000071482021 398153908 /nfs/dbraw/zinc/15/39/08/398153908.db2.gz MJAHJHYFXIFVHK-SSDOTTSWSA-N 0 2 208.261 1.723 50 0 BDAALN O=C([O-])[C@H]1CS[C@@H](c2cccc(F)c2)[NH2+]1 ZINC000000077882 342673113 /nfs/dbraw/zinc/67/31/13/342673113.db2.gz ZCIDMBKXEBMSLH-BDAKNGLRSA-N 0 2 227.260 1.614 50 0 BDAALN O=c1c(-c2nn[nH]n2)coc2ccc(Cl)cc21 ZINC000004473173 342748118 /nfs/dbraw/zinc/74/81/18/342748118.db2.gz WXVLUOKHJBDAHP-UHFFFAOYSA-N 0 2 248.629 1.627 50 0 BDAALN CC1(C)S[C@@H](c2ccncc2)[NH2+][C@H]1C(=O)[O-] ZINC000005304299 346182081 /nfs/dbraw/zinc/18/20/81/346182081.db2.gz CULRMXDEHPITBT-IUCAKERBSA-N 0 2 238.312 1.648 50 0 BDAALN O=C([O-])[C@H]1CS[C@@H](/C=C/c2ccccc2)[NH2+]1 ZINC000005515250 346246097 /nfs/dbraw/zinc/24/60/97/346246097.db2.gz AVCZCIMDECJOPA-JNQBIPAQSA-N 0 2 235.308 1.816 50 0 BDAALN Cc1n[nH]c(NC(=O)CCCOC(C)C)n1 ZINC000097107293 180007176 /nfs/dbraw/zinc/00/71/76/180007176.db2.gz HCICSXHASPYQTG-UHFFFAOYSA-N 0 2 226.280 1.257 50 0 BDAALN CC(=O)Nc1nc(-c2ccccc2F)n[nH]1 ZINC000012379552 191125055 /nfs/dbraw/zinc/12/50/55/191125055.db2.gz APXDMZKWKVZZQM-UHFFFAOYSA-N 0 2 220.207 1.569 50 0 BDAALN COC(=O)C1=C(O)c2ccc(OC)cc2CC1 ZINC000039214356 358219906 /nfs/dbraw/zinc/21/99/06/358219906.db2.gz ZMHYDSAWFKQVKL-LLVKDONJSA-N 0 2 234.251 1.613 50 0 BDAALN Cc1ccc2c(c1)NC(=O)[C@@](O)(C(F)(F)F)O2 ZINC000002479695 371556382 /nfs/dbraw/zinc/55/63/82/371556382.db2.gz QZHWAXGLXJUSHJ-VIFPVBQESA-N 0 2 247.172 1.577 50 0 BDAALN O=C(NCC1CC1)c1cccc2[nH]nnc21 ZINC000096003940 182141771 /nfs/dbraw/zinc/14/17/71/182141771.db2.gz AKXLEFAFYNIDMG-UHFFFAOYSA-N 0 2 216.244 1.098 50 0 BDAALN O=C(NCc1ccc2c(c1)OCO2)C(F)(F)F ZINC000000299393 182252341 /nfs/dbraw/zinc/25/23/41/182252341.db2.gz NGNSCJFIZWKKCW-UHFFFAOYSA-N 0 2 247.172 1.594 50 0 BDAALN O=C(NCc1cccs1)C(F)(F)F ZINC000006334837 182263422 /nfs/dbraw/zinc/26/34/22/182263422.db2.gz OURABVDFOPRXPQ-UHFFFAOYSA-N 0 2 209.192 1.927 50 0 BDAALN Cc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000000277866 383850932 /nfs/dbraw/zinc/85/09/32/383850932.db2.gz HTRWLFRKMUVNPG-VHSXEESVSA-N 0 2 223.297 1.783 50 0 BDAALN CC(C)Cc1nnc(NS(C)(=O)=O)s1 ZINC000000378601 383861089 /nfs/dbraw/zinc/86/10/89/383861089.db2.gz PTZWEQUWMCMDQG-UHFFFAOYSA-N 0 2 235.334 1.108 50 0 BDAALN Cc1n[nH]c(-c2cccc(Cl)c2)nc1=O ZINC000012336383 384310862 /nfs/dbraw/zinc/31/08/62/384310862.db2.gz GIOYTERLZGIMRA-UHFFFAOYSA-N 0 2 221.647 1.794 50 0 BDAALN Cc1nc(-n2cc[nH+]c2)sc1C(=O)[O-] ZINC000044918557 384364634 /nfs/dbraw/zinc/36/46/34/384364634.db2.gz 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2 249.270 1.239 50 0 BDAALN COC(=O)N1CCC(c2cc(=O)[nH]o2)CC1 ZINC000008377863 173652279 /nfs/dbraw/zinc/65/22/79/173652279.db2.gz QWHNZNGBLKDLEL-UHFFFAOYSA-N 0 2 226.232 1.326 50 0 BDAALN COc1cc(N)c(S)cc1NC(C)=O ZINC000062721340 174996293 /nfs/dbraw/zinc/99/62/93/174996293.db2.gz JEMHLNFDDQAVJG-UHFFFAOYSA-N 0 2 212.274 1.525 50 0 BDAALN COc1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])CS2)cc1 ZINC000000138418 175186054 /nfs/dbraw/zinc/18/60/54/175186054.db2.gz ZQRSXNJVEHLFCE-VHSXEESVSA-N 0 2 239.296 1.483 50 0 BDAALN Cn1cc(C(=O)O)c(=O)c2ccccc21 ZINC000000121083 342675402 /nfs/dbraw/zinc/67/54/02/342675402.db2.gz WBHKMAPRABNYBR-UHFFFAOYSA-N 0 2 203.197 1.237 50 0 biogenic BDAALN Nc1cc(C(=O)[O-])ccc1-n1cc[nH+]c1 ZINC000004136894 342743054 /nfs/dbraw/zinc/74/30/54/342743054.db2.gz TXCNVIYJPLBKEW-UHFFFAOYSA-N 0 2 203.201 1.153 50 0 BDAALN CC1(C)S[C@H](c2cccnc2)[NH2+][C@H]1C(=O)[O-] ZINC000003135680 342730760 /nfs/dbraw/zinc/73/07/60/342730760.db2.gz WFIBNIODPWJRHK-DTWKUNHWSA-N 0 2 238.312 1.648 50 0 BDAALN O=C([O-])c1c[nH+]cn1-c1ccc(F)cc1 ZINC000003356938 342732898 /nfs/dbraw/zinc/73/28/98/342732898.db2.gz FNLCJIQJPGSGMV-UHFFFAOYSA-N 0 2 206.176 1.710 50 0 BDAALN Cc1ccc2nc3[n-]c(NN)[nH+]nc-3c2c1 ZINC000005730663 342769237 /nfs/dbraw/zinc/76/92/37/342769237.db2.gz QNIGVTNBJSLTIS-UHFFFAOYSA-N 0 2 214.232 1.100 50 0 BDAALN O=C1CCCCCN1Cc1n[nH]c(=S)o1 ZINC000006502939 342778741 /nfs/dbraw/zinc/77/87/41/342778741.db2.gz FRNUPZXKVBWLIM-UHFFFAOYSA-N 0 2 227.289 1.261 50 0 BDAALN CCCc1nn2c(nc3c(c2=O)CCC3)[nH]1 ZINC000013624654 342868747 /nfs/dbraw/zinc/86/87/47/342868747.db2.gz LVDHOVQRZCHBBX-UHFFFAOYSA-N 0 2 218.260 1.271 50 0 BDAALN O=C([O-])c1cn2ccc(Br)cc2[nH+]1 ZINC000040447989 343403666 /nfs/dbraw/zinc/40/36/66/343403666.db2.gz HKOPWQHBKVSTHO-UHFFFAOYSA-N 0 2 241.044 1.795 50 0 BDAALN Nc1cc(=O)[nH]n1-c1ccc(F)cc1F ZINC000040907092 344409998 /nfs/dbraw/zinc/40/99/98/344409998.db2.gz WWKJCZGAJNIIMU-UHFFFAOYSA-N 0 2 211.171 1.026 50 0 BDAALN O=S(=O)(Cc1ccccc1)c1ncccc1O ZINC000071766347 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0 BDAALN Nc1cc(C(=O)[O-])[nH+]cc1Br ZINC000079048075 384483151 /nfs/dbraw/zinc/48/31/51/384483151.db2.gz KHUNMLWXXVKEDU-UHFFFAOYSA-N 0 2 217.022 1.125 50 0 BDAALN CCONC(=O)CSc1ccc(OC)cc1 ZINC000011056965 385006573 /nfs/dbraw/zinc/00/65/73/385006573.db2.gz SOYXCNZLCNYDOJ-UHFFFAOYSA-N 0 2 241.312 1.855 50 0 BDAALN COC[C@@H](C)C(=O)Nc1ccc2nn[nH]c2c1 ZINC000096473272 385187175 /nfs/dbraw/zinc/18/71/75/385187175.db2.gz SMNZEMNRWKPDSP-SSDOTTSWSA-N 0 2 234.259 1.179 50 0 BDAALN CC(C)c1cnc(NS(C)(=O)=O)s1 ZINC000130094105 385218287 /nfs/dbraw/zinc/21/82/87/385218287.db2.gz JGDQWXZSUCUWCD-UHFFFAOYSA-N 0 2 220.319 1.638 50 0 BDAALN CCn1cc(C(=O)O)c(=O)c2cccc(OC)c21 ZINC000001735141 172156865 /nfs/dbraw/zinc/15/68/65/172156865.db2.gz CIAVNLVPVOWGGX-UHFFFAOYSA-N 0 2 247.250 1.728 50 0 BDAALN COc1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1 ZINC000000138410 175199080 /nfs/dbraw/zinc/19/90/80/175199080.db2.gz ZQRSXNJVEHLFCE-ZJUUUORDSA-N 0 2 239.296 1.483 50 0 BDAALN COc1ccc2c(c1)c(=O)c(C(=O)O)cn2C 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342725925 /nfs/dbraw/zinc/72/59/25/342725925.db2.gz GZRCYDGRSVFTHH-UHFFFAOYSA-N 0 2 231.049 1.433 50 0 BDAALN O=C([O-])[C@H]1Cc2nc[nH]c2[C@@H](c2ccccc2)[NH2+]1 ZINC000004719678 342750936 /nfs/dbraw/zinc/75/09/36/342750936.db2.gz KFBHKNNDUHHZKT-GHMZBOCLSA-N 0 2 243.266 1.098 50 0 BDAALN CCc1[nH+]c2ccccc2n1CCC(=O)[O-] ZINC000008337462 342798189 /nfs/dbraw/zinc/79/81/89/342798189.db2.gz UJFYGDSZLPZQCJ-UHFFFAOYSA-O 0 2 219.264 1.493 50 0 BDAALN O=c1[nH]nc(CSCc2ccccc2F)[nH]1 ZINC000016286098 342908886 /nfs/dbraw/zinc/90/88/86/342908886.db2.gz PQCGHALIVQCDID-UHFFFAOYSA-N 0 2 239.275 1.671 50 0 BDAALN COc1c(C(=O)[O-])c[nH+]c2ccccc21 ZINC000041718667 343423168 /nfs/dbraw/zinc/42/31/68/343423168.db2.gz OHBRTJHNLZMLEC-UHFFFAOYSA-N 0 2 203.197 1.942 50 0 BDAALN CC1(C)S[C@H](c2ccncc2)[NH2+][C@H]1C(=O)[O-] ZINC000005304325 346614789 /nfs/dbraw/zinc/61/47/89/346614789.db2.gz CULRMXDEHPITBT-DTWKUNHWSA-N 0 2 238.312 1.648 50 0 BDAALN Cc1ccccc1[C@@H]1C[N@H+](CC(=O)[O-])[C@H](C)CO1 ZINC000266531525 179330136 /nfs/dbraw/zinc/33/01/36/179330136.db2.gz MFDZMLKUMXJPBO-YPMHNXCESA-N 0 2 249.310 1.841 50 0 BDAALN Cc1ccccc1[C@@H]1C[N@@H+](CC(=O)[O-])[C@H](C)CO1 ZINC000266531525 179330138 /nfs/dbraw/zinc/33/01/38/179330138.db2.gz MFDZMLKUMXJPBO-YPMHNXCESA-N 0 2 249.310 1.841 50 0 BDAALN Cc1[nH+]c2ccccc2n1[C@@H](C)C(=O)[O-] ZINC000004992666 180102719 /nfs/dbraw/zinc/10/27/19/180102719.db2.gz MZCOUPNAPANBEY-ZETCQYMHSA-N 0 2 204.229 1.990 50 0 BDAALN Cc1[nH+]cn(-c2ccc(C(=O)[O-])cn2)c1C ZINC000051926215 180285128 /nfs/dbraw/zinc/28/51/28/180285128.db2.gz TYRSBAMGTCSGIT-UHFFFAOYSA-N 0 2 217.228 1.582 50 0 BDAALN N=C1NC(=O)[C@H](CC(=O)c2ccccc2)S1 ZINC000004141841 181207708 /nfs/dbraw/zinc/20/77/08/181207708.db2.gz MXAHRPXSWUWGBC-VIFPVBQESA-N 0 2 234.280 1.426 50 0 BDAALN N=C1NC(=O)C(CC(=O)c2ccccc2)S1 ZINC000004141841 181207709 /nfs/dbraw/zinc/20/77/09/181207709.db2.gz MXAHRPXSWUWGBC-VIFPVBQESA-N 0 2 234.280 1.426 50 0 BDAALN CCOC(=O)c1[nH]c(CC)nc1C(C)=O ZINC000238296182 363485616 /nfs/dbraw/zinc/48/56/16/363485616.db2.gz XXKGJJIPJXFBBU-UHFFFAOYSA-N 0 2 210.233 1.351 50 0 BDAALN CC(C)(CO)c1[nH]c2ccc(C(=O)[O-])cc2[nH+]1 ZINC000054701377 541515827 /nfs/dbraw/zinc/51/58/27/541515827.db2.gz DFMFDVVELHYTFS-UHFFFAOYSA-N 0 2 234.255 1.531 50 0 BDAALN Cc1c[nH]c(CN(C)C[C@@H]2CCC[N@@H+]2C)[nH+]1 ZINC000584885820 369034505 /nfs/dbraw/zinc/03/45/05/369034505.db2.gz LOTZLNLAMJLXFM-NSHDSACASA-N 0 2 222.336 1.244 50 0 BDAALN Cc1ccc2c(c1)NC(=O)[C@](O)(C(F)(F)F)O2 ZINC000002479697 371556419 /nfs/dbraw/zinc/55/64/19/371556419.db2.gz QZHWAXGLXJUSHJ-SECBINFHSA-N 0 2 247.172 1.577 50 0 BDAALN O=C(Nc1ccc2nn[nH]c2c1)C1CC=CC1 ZINC000089807350 182362868 /nfs/dbraw/zinc/36/28/68/182362868.db2.gz QIPHDNBEROGSGT-UHFFFAOYSA-N 0 2 228.255 1.863 50 0 BDAALN Cc1nc(-c2ccccn2)[nH]c(=O)c1Cl ZINC000005176332 384104252 /nfs/dbraw/zinc/10/42/52/384104252.db2.gz OJQCKFYDDABJEA-UHFFFAOYSA-N 0 2 221.647 1.794 50 0 BDAALN O=C([O-])[C@H]1Cc2nc[nH]c2[C@H](c2cccs2)[NH2+]1 ZINC000005819053 384132963 /nfs/dbraw/zinc/13/29/63/384132963.db2.gz AOYPUEQTXLZQGC-XCBNKYQSSA-N 0 2 249.295 1.160 50 0 BDAALN COC(=O)C1=C(O)c2ccc(OC)c(C)c2CC1 ZINC000071774112 384178644 /nfs/dbraw/zinc/17/86/44/384178644.db2.gz CCDHFGBCVQNOAU-LLVKDONJSA-N 0 2 248.278 1.922 50 0 BDAALN C[C@H](NC(=O)c1cnn(C)c1)C(C)(F)F ZINC000335470794 384290655 /nfs/dbraw/zinc/29/06/55/384290655.db2.gz MEDHEBCHWYEVMT-LURJTMIESA-N 0 2 217.219 1.194 50 0 BDAALN CC(C)(C)c1cc(NS(C)(=O)=O)no1 ZINC000013948475 384377624 /nfs/dbraw/zinc/37/76/24/384377624.db2.gz MNQFZUJSHKKXHN-UHFFFAOYSA-N 0 2 218.278 1.344 50 0 BDAALN O=C([O-])[C@H]1CSC=C(c2ccc(F)cc2)[NH2+]1 ZINC000100025185 384610983 /nfs/dbraw/zinc/61/09/83/384610983.db2.gz HSZMBOXVDGPRRJ-SNVBAGLBSA-N 0 2 239.271 1.914 50 0 BDAALN CCCCc1c(C)nc2[nH]c(C)nn2c1=O ZINC000018222256 385094625 /nfs/dbraw/zinc/09/46/25/385094625.db2.gz AHGVBWKKIHSNST-UHFFFAOYSA-N 0 2 220.276 1.789 50 0 BDAALN O=c1[nH]n2ccccc2c1Br ZINC000063539558 385227061 /nfs/dbraw/zinc/22/70/61/385227061.db2.gz UVTOQVBDNLWPLP-UHFFFAOYSA-N 0 2 213.034 1.390 50 0 BDAALN O=C(C=C(O)c1ccc(F)cc1)CCCO ZINC000100239301 387353770 /nfs/dbraw/zinc/35/37/70/387353770.db2.gz FAAFEQBIXSTCEQ-UHFFFAOYSA-N 0 2 224.231 1.740 50 0 BDAALN COc1nc(-c2cc(OC)ccc2OC)n[nH]1 ZINC000426401748 387564533 /nfs/dbraw/zinc/56/45/33/387564533.db2.gz LUAOGBYJYIUKQQ-UHFFFAOYSA-N 0 2 235.243 1.498 50 0 BDAALN CCCn1c(=O)c2c(cnn2C)[nH]c1=S ZINC000020132011 388755842 /nfs/dbraw/zinc/75/58/42/388755842.db2.gz KOZXAJLCABYGFS-UHFFFAOYSA-N 0 2 224.289 1.203 50 0 BDAALN O=C([O-])c1cc(N2CCCCC2)cc[nH+]1 ZINC000001703858 132314603 /nfs/dbraw/zinc/31/46/03/132314603.db2.gz SKWHGCFXCHSXOF-UHFFFAOYSA-N 0 2 206.245 1.770 50 0 BDAALN O=C([O-])c1ccc[nH+]c1N1CCCCC1 ZINC000002578040 132315081 /nfs/dbraw/zinc/31/50/81/132315081.db2.gz YNZJJMDTAFCBGO-UHFFFAOYSA-N 0 2 206.245 1.770 50 0 BDAALN CCn1cc(C(=O)O)c(=O)c2ccccc21 ZINC000001459498 172156556 /nfs/dbraw/zinc/15/65/56/172156556.db2.gz ZSEJADLCFCHIGX-UHFFFAOYSA-N 0 2 217.224 1.720 50 0 BDAALN COc1ccc2c(c1)n(C)cc(C(=O)O)c2=O ZINC000053994662 175203253 /nfs/dbraw/zinc/20/32/53/175203253.db2.gz YPNSCQLEBRLLBB-UHFFFAOYSA-N 0 2 233.223 1.245 50 0 biogenic BDAALN C[C@@H]1CN(C(=O)N=c2ccc(C3CC3)n[nH]2)[C@@H]1C ZINC000585119434 972153481 /nfs/dbraw/zinc/15/34/81/972153481.db2.gz HPZJTGKGTMNNCU-RKDXNWHRSA-N 0 2 246.314 1.648 50 0 BDAALN Cn1cc[nH+]c1[C@@H](CC(=O)[O-])C(F)(F)F ZINC000075855272 398228685 /nfs/dbraw/zinc/22/86/85/398228685.db2.gz IFDSEWHXBGZYQZ-RXMQYKEDSA-N 0 2 222.166 1.541 50 0 BDAALN Fc1ccc(Cn2nn[nH]c2=S)cc1 ZINC000000103931 342674591 /nfs/dbraw/zinc/67/45/91/342674591.db2.gz VRVMTYQHYHRYLH-UHFFFAOYSA-N 0 2 210.237 1.149 50 0 BDAALN [NH3+]c1ccc(NCc2cccnc2)c(C(=O)[O-])c1 ZINC000000319716 342683319 /nfs/dbraw/zinc/68/33/19/342683319.db2.gz QEGXPJYAQLFLGN-UHFFFAOYSA-N 0 2 243.266 1.974 50 0 BDAALN Cc1cc2[nH+]c(CC(=O)[O-])[nH]c2c(C)c1 ZINC000006300281 342776081 /nfs/dbraw/zinc/77/60/81/342776081.db2.gz IHVAWDKGYTYBBR-UHFFFAOYSA-N 0 2 204.229 1.807 50 0 BDAALN CC[C@@H]([NH2+]c1ccc(OC)cc1)C(=O)[O-] ZINC000008702741 342802863 /nfs/dbraw/zinc/80/28/63/342802863.db2.gz MTMUHDXGYAZWHL-SNVBAGLBSA-N 0 2 209.245 1.970 50 0 BDAALN O=C([O-])c1ccc[nH+]c1NC[C@@H]1CCCO1 ZINC000012474669 342852358 /nfs/dbraw/zinc/85/23/58/342852358.db2.gz BQBWXSICGUBTLT-QMMMGPOBSA-N 0 2 222.244 1.371 50 0 BDAALN O=c1nc2[nH]c(C(F)(F)F)ccc-2c(=O)[nH]1 ZINC000020282143 342980288 /nfs/dbraw/zinc/98/02/88/342980288.db2.gz CFHGKXKFXKJQSH-UHFFFAOYSA-N 0 2 231.133 1.043 50 0 BDAALN Nc1cccc(-c2[nH+]ccn2CC(=O)[O-])c1 ZINC000040907178 343410841 /nfs/dbraw/zinc/41/08/41/343410841.db2.gz ZMCIUPRLOYUAOS-UHFFFAOYSA-N 0 2 217.228 1.217 50 0 BDAALN Nc1cc(-c2n[nH]c(=O)[nH]2)cc(C(F)(F)F)c1 ZINC000042040296 343428131 /nfs/dbraw/zinc/42/81/31/343428131.db2.gz KHJLSDSIZMEPMS-UHFFFAOYSA-N 0 2 244.176 1.366 50 0 BDAALN O=C1NC(=O)NC(c2c[nH]c3ccccc32)N1 ZINC000000546834 346996946 /nfs/dbraw/zinc/99/69/46/346996946.db2.gz YDIFXNBCIPGCQK-UHFFFAOYSA-N 0 2 230.227 1.189 50 0 BDAALN CC(C)(C)c1nnc(NC2CCCC2)[nH]c1=O ZINC000005154503 344981193 /nfs/dbraw/zinc/98/11/93/344981193.db2.gz HBTZSQOCHYGVFL-UHFFFAOYSA-N 0 2 236.319 1.817 50 0 BDAALN Cc1ccc2[nH+]c(CCC(=O)[O-])cn2c1 ZINC000019931909 178974055 /nfs/dbraw/zinc/97/40/55/178974055.db2.gz QLMYOTVXGQPGAP-UHFFFAOYSA-N 0 2 204.229 1.660 50 0 BDAALN Cc1n[nH]c(NC(=O)C=Cc2cccc(O)c2)n1 ZINC000152885588 180005373 /nfs/dbraw/zinc/00/53/73/180005373.db2.gz AKKWWXDBRXUJJR-AATRIKPKSA-N 0 2 244.254 1.471 50 0 BDAALN Cc1[nH+]c2cc(CC(=O)[O-])ccc2n1C ZINC000031893054 180078566 /nfs/dbraw/zinc/07/85/66/180078566.db2.gz UTADKLDHTYMJFP-UHFFFAOYSA-N 0 2 204.229 1.509 50 0 BDAALN Cn1nccc1[C@H]([NH2+]Cc1ccccc1)C(=O)[O-] ZINC000328579474 180853180 /nfs/dbraw/zinc/85/31/80/180853180.db2.gz KGVAHQVYPZAYGJ-LBPRGKRZSA-N 0 2 245.282 1.336 50 0 BDAALN CCN(c1ccccc1)[C@H]1SC(=O)NC1=O ZINC000001202638 355937791 /nfs/dbraw/zinc/93/77/91/355937791.db2.gz UACJGZVMQCSPJC-JTQLQIEISA-N 0 2 236.296 1.822 50 0 BDAALN CCN(c1ccccc1)[C@@H]1SC(=O)NC1=O ZINC000001202635 355938145 /nfs/dbraw/zinc/93/81/45/355938145.db2.gz UACJGZVMQCSPJC-SNVBAGLBSA-N 0 2 236.296 1.822 50 0 BDAALN Cc1nc2[nH]c(CC(C)C)nn2c(=O)c1C ZINC000018221982 371067184 /nfs/dbraw/zinc/06/71/84/371067184.db2.gz CWQHTIIVDGNWED-UHFFFAOYSA-N 0 2 220.276 1.233 50 0 BDAALN O=C(O)c1cn2c3c(cccc3c1=O)CCC2 ZINC000001459494 182587987 /nfs/dbraw/zinc/58/79/87/182587987.db2.gz VQLDRXZBNUFGIY-UHFFFAOYSA-N 0 2 229.235 1.646 50 0 BDAALN COC(=O)c1cc(=O)c2cc(OC)ccc2[nH]1 ZINC000004344194 384056763 /nfs/dbraw/zinc/05/67/63/384056763.db2.gz KDMHMHBQWSJHSI-UHFFFAOYSA-N 0 2 233.223 1.323 50 0 BDAALN C[C@]1(c2ccccc2)[NH2+][C@H](C(=O)[O-])CS1 ZINC000005722522 384128319 /nfs/dbraw/zinc/12/83/19/384128319.db2.gz RZSNENYNJZGAPV-ONGXEEELSA-N 0 2 223.297 1.649 50 0 BDAALN CCOC1OC(=O)C=C1Br ZINC000072482131 384223646 /nfs/dbraw/zinc/22/36/46/384223646.db2.gz VPULYXZQTHMKTL-ZCFIWIBFSA-N 0 2 207.023 1.185 50 0 BDAALN CCO[C@@H]1OC(=O)C=C1Br ZINC000072482131 384223653 /nfs/dbraw/zinc/22/36/53/384223653.db2.gz VPULYXZQTHMKTL-ZCFIWIBFSA-N 0 2 207.023 1.185 50 0 BDAALN CCOC1OC(=O)C=C1Br ZINC000072482130 384223972 /nfs/dbraw/zinc/22/39/72/384223972.db2.gz VPULYXZQTHMKTL-LURJTMIESA-N 0 2 207.023 1.185 50 0 BDAALN CCO[C@H]1OC(=O)C=C1Br ZINC000072482130 384223976 /nfs/dbraw/zinc/22/39/76/384223976.db2.gz VPULYXZQTHMKTL-LURJTMIESA-N 0 2 207.023 1.185 50 0 BDAALN C[C@@H](NC(=O)c1cnn(C)c1)C(C)(F)F ZINC000335470796 384290831 /nfs/dbraw/zinc/29/08/31/384290831.db2.gz MEDHEBCHWYEVMT-ZCFIWIBFSA-N 0 2 217.219 1.194 50 0 BDAALN Cc1ccc([C@@H](C(=O)[O-])[NH+]2CCOCC2)cc1 ZINC000016739309 384468162 /nfs/dbraw/zinc/46/81/62/384468162.db2.gz IEXNONCNAKPQBL-LBPRGKRZSA-N 0 2 235.283 1.453 50 0 BDAALN O=C(N=c1ccc(C2CC2)n[nH]1)N1CC=CC1 ZINC000585119973 386670597 /nfs/dbraw/zinc/67/05/97/386670597.db2.gz DERQFCMJNJMGDT-UHFFFAOYSA-N 0 2 230.271 1.180 50 0 BDAALN C[C@H]1CN(c2cc[nH+]c(C(=O)[O-])c2)C[C@H](C)O1 ZINC000009256634 132319496 /nfs/dbraw/zinc/31/94/96/132319496.db2.gz BZUPNXZUYRGSPT-IUCAKERBSA-N 0 2 236.271 1.393 50 0 BDAALN C[C@H](CN(C)c1cc[nH+]c2ccncc21)C(=O)[O-] ZINC000263550869 135359721 /nfs/dbraw/zinc/35/97/21/135359721.db2.gz KSHKUDUQOHIXNF-SECBINFHSA-N 0 2 245.282 1.787 50 0 BDAALN CC(=O)c1c(O)c2ccccc2n1C(C)=O ZINC000102987291 410868536 /nfs/dbraw/zinc/86/85/36/410868536.db2.gz OWVJOPOZUCWLST-NSHDSACASA-N 0 2 217.224 1.193 50 0 BDAALN COCCCNc1[nH+]cccc1C(=O)[O-] ZINC000034938180 174253505 /nfs/dbraw/zinc/25/35/05/174253505.db2.gz FXOZIGQMLPDPSR-UHFFFAOYSA-N 0 2 210.233 1.228 50 0 BDAALN COc1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])CS2)cc1 ZINC000000138414 175185192 /nfs/dbraw/zinc/18/51/92/175185192.db2.gz ZQRSXNJVEHLFCE-NXEZZACHSA-N 0 2 239.296 1.483 50 0 BDAALN COc1ccc2c(c1)C(O)=C[C@@](O)(C(F)F)O2 ZINC000000438317 175207118 /nfs/dbraw/zinc/20/71/18/175207118.db2.gz QODJXMCLPVAXSU-NSHDSACASA-N 0 2 244.193 1.614 50 0 BDAALN COc1cccc(Nc2nncc(=O)[nH]2)c1 ZINC000008997409 175281016 /nfs/dbraw/zinc/28/10/16/175281016.db2.gz FUYZBIFCFCKDDH-UHFFFAOYSA-N 0 2 218.216 1.329 50 0 BDAALN CC[C@H](C(=O)[O-])[N@@H+]1Cc2ccccc2NC(=O)C1 ZINC000570740052 323069256 /nfs/dbraw/zinc/06/92/56/323069256.db2.gz YILLVIGRQMJLPD-LLVKDONJSA-N 0 2 248.282 1.304 50 0 BDAALN CC[C@H](C(=O)[O-])[N@H+]1Cc2ccccc2NC(=O)C1 ZINC000570740052 323069257 /nfs/dbraw/zinc/06/92/57/323069257.db2.gz YILLVIGRQMJLPD-LLVKDONJSA-N 0 2 248.282 1.304 50 0 BDAALN