smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2C(=O)[N-]C(=O)[C@@H]2CC(=O)[O-])cc1 ZINC000001019457 347952324 /nfs/dbraw/zinc/95/23/24/347952324.db2.gz SGSXMKBGPYVEOV-VIFPVBQESA-N -2 3 264.237 0.595 50 0 CCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2 ZINC000100150948 349655960 /nfs/dbraw/zinc/65/59/60/349655960.db2.gz CHJPNVLGYGRHOY-UWVGGRQHSA-N -2 3 287.275 0.067 50 0 CCAAHL CC[C@H](Sc1nc2[n-]cnc(N)c-2n1)C(=O)[O-] ZINC000000281022 347943293 /nfs/dbraw/zinc/94/32/93/347943293.db2.gz USXGXECUDHKQHW-BYPYZUCNSA-N -2 3 253.287 0.890 50 0 CCAAHL Cc1ncc(C(=O)N2CCCC[C@@]2(C)C(=O)[O-])c(=O)[n-]1 ZINC000217120807 189708795 /nfs/dbraw/zinc/70/87/95/189708795.db2.gz OMGICGTYQONJIC-ZDUSSCGKSA-N -2 3 279.296 0.548 50 0 CCAAHL COC(=O)c1c[n-]nc1NC(=O)[C@@H]1[C@H](C(=O)[O-])C1(C)C ZINC000071282005 292029667 /nfs/dbraw/zinc/02/96/67/292029667.db2.gz RCXCXGBANDXQCK-NKWVEPMBSA-N -2 3 281.268 0.492 50 0 CCAAHL COc1ccc([C@]2(CCC(=O)[O-])NC(=O)[N-]C2=O)cc1 ZINC000071629060 176236056 /nfs/dbraw/zinc/23/60/56/176236056.db2.gz LMXRVLVTZQMTKX-ZDUSSCGKSA-N -2 3 278.264 0.595 50 0 CCAAHL CS(=O)(=O)[N-]c1ccccc1[N-]S(C)(=O)=O ZINC000000128929 347939610 /nfs/dbraw/zinc/93/96/10/347939610.db2.gz BYZJRLRCNOECEV-UHFFFAOYSA-N -2 3 264.328 0.430 50 0 CCAAHL O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2cccc(F)c2)c[nH]1 ZINC000004479996 347995250 /nfs/dbraw/zinc/99/52/50/347995250.db2.gz XZFVXORIQHMPJB-UHFFFAOYSA-N -2 3 285.256 0.003 50 0 CCAAHL C[C@H](C(=O)[O-])N(C)CC(=O)N=c1cc[n-]n1[C@H](C)C1CC1 ZINC000606442759 363287218 /nfs/dbraw/zinc/28/72/18/363287218.db2.gz GEDWIIRLMFCABX-NXEZZACHSA-N -2 3 294.355 0.619 50 0 CCAAHL Cc1ncc(C(=O)N[C@H](C(=O)[O-])C(C)C)c(=O)[n-]1 ZINC000426678154 389677225 /nfs/dbraw/zinc/67/72/25/389677225.db2.gz RHNWHIAUOOMFSJ-QMMMGPOBSA-N -2 3 253.258 0.330 50 0 CCAAHL CC(C)n1cnc(S(=O)(=O)[N-]C[C@H](C)C(=O)[O-])c1 ZINC000519799018 390545608 /nfs/dbraw/zinc/54/56/08/390545608.db2.gz WZPWRMUKNYPUHM-QMMMGPOBSA-N -2 3 275.330 0.463 50 0 CCAAHL CCc1nc(=NCCCc2c[n-][nH]c2=O)s[n-]1 ZINC000521398379 545101422 /nfs/dbraw/zinc/10/14/22/545101422.db2.gz BVKZGDLJZWAPMS-ZETCQYMHSA-N -2 3 253.331 0.446 50 0 CCAAHL COC(=O)c1sc2[n-]cnc(=O)c2c1CC(=O)[O-] ZINC000003888432 347987222 /nfs/dbraw/zinc/98/72/22/347987222.db2.gz PXMNTIAWLXKDQL-UHFFFAOYSA-N -2 3 268.250 0.398 50 0 CCAAHL COC(=O)c1sc2[n-]c(C)nc(=O)c2c1CC(=O)[O-] ZINC000003888512 347987631 /nfs/dbraw/zinc/98/76/31/347987631.db2.gz HBLCXFWCGIGZMO-UHFFFAOYSA-N -2 3 282.277 0.707 50 0 CCAAHL O=C([O-])CC[C@@]1(c2ccc(F)cc2)NC(=O)[N-]C1=O ZINC000013471394 348026652 /nfs/dbraw/zinc/02/66/52/348026652.db2.gz WGUACCQFYCGTTQ-LBPRGKRZSA-N -2 3 266.228 0.725 50 0 CCAAHL COc1cc(-c2nnn(CC(=O)[O-])n2)ccc1[O-] ZINC000044965592 348331209 /nfs/dbraw/zinc/33/12/09/348331209.db2.gz WCHAFVSSQVKBIO-UHFFFAOYSA-N -2 3 250.214 0.139 50 0 CCAAHL O=C([O-])c1ccccc1C(=O)NCc1n[nH]c(=S)[n-]1 ZINC000095116158 349590590 /nfs/dbraw/zinc/59/05/90/349590590.db2.gz AFIUZLZEMAHLNH-UHFFFAOYSA-N -2 3 278.293 0.722 50 0 CCAAHL COc1ccc([O-])c(C(=O)N2CC[C@@](OC)(C(=O)[O-])C2)c1 ZINC000630254066 370024572 /nfs/dbraw/zinc/02/45/72/370024572.db2.gz LIDSJQPGDONQIC-AWEZNQCLSA-N -2 3 295.291 0.717 50 0 CCAAHL COc1cc(-c2nnn[n-]2)ccc1OCC(=O)[O-] ZINC000005526672 170108565 /nfs/dbraw/zinc/10/85/65/170108565.db2.gz QVDZHBYMLDBPKU-UHFFFAOYSA-N -2 3 250.214 0.339 50 0 CCAAHL COc1cc(-c2nn[n-]n2)ccc1OCC(=O)[O-] ZINC000005526672 170108566 /nfs/dbraw/zinc/10/85/66/170108566.db2.gz QVDZHBYMLDBPKU-UHFFFAOYSA-N -2 3 250.214 0.339 50 0 CCAAHL O=C([O-])[C@H]1C[C@H](O)CN1C(=O)c1ccccc1[O-] ZINC000021961131 171342618 /nfs/dbraw/zinc/34/26/18/171342618.db2.gz PVCOHHPYNDLMAX-IONNQARKSA-N -2 3 251.238 0.052 50 0 CCAAHL CC[C@@H](NS(=O)(=O)C=C([O-])c1ccccc1)C(=O)[O-] ZINC000725375893 850231823 /nfs/dbraw/zinc/23/18/23/850231823.db2.gz PJIUJGKIIZTVOV-SNVBAGLBSA-N -2 3 285.321 0.652 50 0 CCAAHL CCC[C@@H]1CN(Cc2[nH]c(=O)[nH]c2C(=O)[O-])C[C@H]1C(=O)[O-] ZINC000091594409 180201302 /nfs/dbraw/zinc/20/13/02/180201302.db2.gz WLTHHIUDZVIQNZ-HTQZYQBOSA-N -2 3 297.311 0.334 50 0 CCAAHL COc1ccc([O-])c(C(=O)N2CC[C@](OC)(C(=O)[O-])C2)c1 ZINC000630254067 370024332 /nfs/dbraw/zinc/02/43/32/370024332.db2.gz LIDSJQPGDONQIC-CQSZACIVSA-N -2 3 295.291 0.717 50 0 CCAAHL COc1cccc(-n2c([O-])cc(=O)[n-]c2=S)c1 ZINC000101150059 397403092 /nfs/dbraw/zinc/40/30/92/397403092.db2.gz CCNGLGXABYWYRF-UHFFFAOYSA-N -2 3 250.279 0.833 50 0 CCAAHL O=C(CSc1nc([O-])cc(=O)[n-]1)N1CCCCCC1 ZINC000005129526 170069160 /nfs/dbraw/zinc/06/91/60/170069160.db2.gz QYINDDSKLRUHRY-UHFFFAOYSA-N -2 3 283.353 0.970 50 0 CCAAHL O=c1nc2[n-]c(NCc3ccccc3)nnc-2c(=O)[n-]1 ZINC000006909283 170254487 /nfs/dbraw/zinc/25/44/87/170254487.db2.gz SYMDVQQVTUERNU-UHFFFAOYSA-N -2 3 270.252 0.426 50 0 CCAAHL O=C([O-])c1cccnc1SCc1cc(=O)[n-]c(=O)[nH]1 ZINC000000984085 347952142 /nfs/dbraw/zinc/95/21/42/347952142.db2.gz YQXWWKBJJUXQOE-UHFFFAOYSA-N -2 3 279.277 0.449 50 0 CCAAHL O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)c1ccccc1[O-] ZINC000021961127 171342752 /nfs/dbraw/zinc/34/27/52/171342752.db2.gz PVCOHHPYNDLMAX-VXNVDRBHSA-N -2 3 251.238 0.052 50 0 CCAAHL Nn1c(CCCCc2n[n-]c(=S)n2N)n[n-]c1=S ZINC000038682914 348227746 /nfs/dbraw/zinc/22/77/46/348227746.db2.gz TZQQTSIIFPBVGW-UHFFFAOYSA-N -2 3 286.390 0.188 50 0 CCAAHL C[C@@]1(C(=O)[O-])CCN(C(=O)c2ccc3n[n-]nc3c2)C1 ZINC000062913782 348672724 /nfs/dbraw/zinc/67/27/24/348672724.db2.gz NRKNIPPLVXUZMD-CYBMUJFWSA-N -2 3 274.280 0.895 50 0 CCAAHL COC[C@H](C)S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1[O-] ZINC000274889610 353170217 /nfs/dbraw/zinc/17/02/17/353170217.db2.gz FUAAUDUSYDUYSG-ZETCQYMHSA-N -3 3 289.309 0.867 50 0 CCAAHL O=S(=O)([O-])[C@H]1Cc2c(no[n+]2[O-])-c2ccc([O-])cc21 ZINC000003096056 623118554 /nfs/dbraw/zinc/11/85/54/623118554.db2.gz KGPMIRLONXRWJB-VIFPVBQESA-N -2 3 284.249 0.166 50 0 CCAAHL O=C([O-])CCC[C@@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000071772427 348911061 /nfs/dbraw/zinc/91/10/61/348911061.db2.gz UXTUBEHYQUEZBG-ZDUSSCGKSA-N -2 3 262.265 0.976 50 0 CCAAHL C[C@H](CC(=O)[O-])[N-]S(=O)(=O)c1cccnc1Cl ZINC000035219831 172061120 /nfs/dbraw/zinc/06/11/20/172061120.db2.gz MLRPCICMAJJEJF-ZCFIWIBFSA-N -2 3 278.717 0.877 50 0 CCAAHL O=C([O-])CCNC(=O)c1ccc(-c2nnn[n-]2)cc1 ZINC000037433902 173204239 /nfs/dbraw/zinc/20/42/39/173204239.db2.gz XZTUFJFHZZRGQZ-UHFFFAOYSA-N -2 3 261.241 0.071 50 0 CCAAHL O=C([O-])CCNC(=O)c1ccc(-c2nn[n-]n2)cc1 ZINC000037433902 173204240 /nfs/dbraw/zinc/20/42/40/173204240.db2.gz XZTUFJFHZZRGQZ-UHFFFAOYSA-N -2 3 261.241 0.071 50 0 CCAAHL Cc1ccc([C@]2(CCC(=O)[O-])NC(=O)[N-]C2=O)cc1 ZINC000071588462 176216562 /nfs/dbraw/zinc/21/65/62/176216562.db2.gz AHFQZXFTRAYNGJ-ZDUSSCGKSA-N -2 3 262.265 0.895 50 0 CCAAHL COc1ccc(Cc2c([O-])[nH]c(=S)[n-]c2=O)cc1 ZINC000000758708 347951537 /nfs/dbraw/zinc/95/15/37/347951537.db2.gz JOIOSSGNELWVEA-UHFFFAOYSA-N -2 3 264.306 0.385 50 0 CCAAHL [NH3+][C@@](CCCP(=O)([O-])[O-])(Cc1ccccc1)C(=O)[O-] ZINC000002139830 347964597 /nfs/dbraw/zinc/96/45/97/347964597.db2.gz INNSNCKMMLGBAD-LBPRGKRZSA-N -2 3 287.252 0.969 50 0 biogenic CCAAHL CCOC(=O)C(SC(=S)[N-]n1cnnc1)=C(C)[O-] ZINC000002067584 347965123 /nfs/dbraw/zinc/96/51/23/347965123.db2.gz HBNRVOATGZZCNJ-SSDOTTSWSA-N -2 3 288.354 0.360 50 0 CCAAHL CC[C@@H](Sc1nc2[n-]cnc(N)c-2n1)C(=O)[O-] ZINC000000281025 347943310 /nfs/dbraw/zinc/94/33/10/347943310.db2.gz USXGXECUDHKQHW-SCSAIBSYSA-N -2 3 253.287 0.890 50 0 CCAAHL O=C([O-])[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1 ZINC000004555491 347998263 /nfs/dbraw/zinc/99/82/63/347998263.db2.gz BOHNMOBKCGXLKC-SSDOTTSWSA-N -2 3 282.683 0.918 50 0 CCAAHL CC[C@H](CCCc1c([O-])nc(N)[n-]c1=O)C(=O)[O-] ZINC000039438672 388851196 /nfs/dbraw/zinc/85/11/96/388851196.db2.gz AVTNFXVHJKXNSU-ZCFIWIBFSA-N -3 3 255.274 0.904 50 0 CCAAHL CCOc1ccncc1S(=O)(=O)[N-][C@@H](C)C(=O)[O-] ZINC000263562846 535560289 /nfs/dbraw/zinc/56/02/89/535560289.db2.gz SZASXEQAAIJKTI-ZETCQYMHSA-N -2 3 274.298 0.232 50 0 CCAAHL CCOC(=O)C(SC(=S)[N-]n1cnnc1)=C(C)[O-] ZINC000002067585 347964690 /nfs/dbraw/zinc/96/46/90/347964690.db2.gz HBNRVOATGZZCNJ-ZETCQYMHSA-N -2 3 288.354 0.360 50 0 CCAAHL [NH3+][C@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)[O-] ZINC000020112424 348077147 /nfs/dbraw/zinc/07/71/47/348077147.db2.gz SAQLLHDEEMZENJ-SECBINFHSA-N -2 3 259.198 0.319 50 0 biogenic CCAAHL CCc1nc(C)c(CC(=O)NC(C)(C)C(=O)[O-])c(=O)[n-]1 ZINC000426642845 389675269 /nfs/dbraw/zinc/67/52/69/389675269.db2.gz BYGORMVJCWUHHY-UHFFFAOYSA-N -2 3 281.312 0.575 50 0 CCAAHL O=C([O-])CCN1CCN(C(=O)c2cncc([O-])c2)CC1 ZINC000111684378 637567771 /nfs/dbraw/zinc/56/77/71/637567771.db2.gz BVEUCDCONQEHDZ-UHFFFAOYSA-N -2 3 279.296 0.020 50 0 CCAAHL CC[NH+](CC)C[C@@H](CP(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000003117575 347978047 /nfs/dbraw/zinc/97/80/47/347978047.db2.gz WMSYKJURZITNIY-ZETCQYMHSA-N -3 3 275.178 0.052 50 0 CCAAHL Cc1nnc(=O)[n-]c1NN=Cc1ccc(C(=O)[O-])cc1 ZINC000252477887 352516026 /nfs/dbraw/zinc/51/60/26/352516026.db2.gz XBFZZVNQEBBBNZ-UHFFFAOYSA-N -2 3 273.252 0.618 50 0 CCAAHL O=C(CSc1nc([O-])cc(=O)[n-]1)NCc1ccco1 ZINC000003464526 388757723 /nfs/dbraw/zinc/75/77/23/388757723.db2.gz QKLJUCJJMIPZBC-UHFFFAOYSA-N -2 3 281.293 0.477 50 0 CCAAHL C[C@@H]([N-]S(=O)(=O)c1cncc(Cl)c1)C(=O)[O-] ZINC000261584023 131153960 /nfs/dbraw/zinc/15/39/60/131153960.db2.gz PJFQWEDXGCBWOM-RXMQYKEDSA-N -2 3 264.690 0.486 50 0 CCAAHL Cc1ccc(C(=O)N2CCC(O)(C(=O)[O-])CC2)c([O-])c1 ZINC000262785947 131261585 /nfs/dbraw/zinc/26/15/85/131261585.db2.gz JQWMLARTQOVUJA-UHFFFAOYSA-N -2 3 279.292 0.752 50 0 CCAAHL COC(=O)Cc1cc(=O)oc2cc([O-])cc([O-])c12 ZINC000006520424 170209001 /nfs/dbraw/zinc/20/90/01/170209001.db2.gz VJCONJYUQIRPQG-UHFFFAOYSA-N -2 3 250.206 0.920 50 0 biogenic CCAAHL Cc1noc(C)c1S(=O)(=O)[N-]C1(C(=O)[O-])CCCC1 ZINC000036947362 302843804 /nfs/dbraw/zinc/84/38/04/302843804.db2.gz KTWHCWMXWNQQMX-UHFFFAOYSA-N -2 3 288.325 0.967 50 0 CCAAHL O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCNC2 ZINC000001551920 304027028 /nfs/dbraw/zinc/02/70/28/304027028.db2.gz ZIBMATWHOAGNTR-UHFFFAOYSA-N -2 3 270.266 0.115 50 0 in-vivo CCAAHL COC[C@@H](C)S(=O)(=O)[N-]c1ccc(C(=O)[O-])cc1[O-] ZINC000274889607 353170075 /nfs/dbraw/zinc/17/00/75/353170075.db2.gz FUAAUDUSYDUYSG-SSDOTTSWSA-N -3 3 289.309 0.867 50 0 CCAAHL O=C([O-])[C@H]1Cc2ccccc2CN1C(=O)c1cncc(=O)[n-]1 ZINC000426421356 304207456 /nfs/dbraw/zinc/20/74/56/304207456.db2.gz XEFQRTPEJSHLGC-GFCCVEGCSA-N -2 3 299.286 0.422 50 0 CCAAHL CC(C)n1cnc(S(=O)(=O)[N-]C[C@@H](C)C(=O)[O-])c1 ZINC000519798980 390545917 /nfs/dbraw/zinc/54/59/17/390545917.db2.gz WZPWRMUKNYPUHM-MRVPVSSYSA-N -2 3 275.330 0.463 50 0 CCAAHL Cc1nc(CCNC(=O)c2ccc([O-])cn2)cc(=O)[n-]1 ZINC000222683453 534503014 /nfs/dbraw/zinc/50/30/14/534503014.db2.gz IJWJSMWTVPTAMN-UHFFFAOYSA-N -2 3 274.280 0.564 50 0 CCAAHL CC(=O)Nc1c([O-])nc(SCc2ccccc2)[n-]c1=O ZINC000000452934 347948196 /nfs/dbraw/zinc/94/81/96/347948196.db2.gz AANMSDFPWDMFPB-UHFFFAOYSA-N -2 3 291.332 0.437 50 0 CCAAHL O=C([O-])[C@@]1(NC(=O)c2ccc3n[n-]nc3c2)CCSC1 ZINC000043509560 175059961 /nfs/dbraw/zinc/05/99/61/175059961.db2.gz MGJDYJPXNMVUAO-GFCCVEGCSA-N -2 3 292.320 0.648 50 0 CCAAHL O=C([O-])CCC[N-]S(=O)(=O)c1ccccc1F ZINC000001795923 347962895 /nfs/dbraw/zinc/96/28/95/347962895.db2.gz OTZJFZYUQDDJJM-UHFFFAOYSA-N -2 3 261.274 0.969 50 0 CCAAHL Cc1nnc([N-]C(=O)c2nccnc2C(=O)[O-])s1 ZINC000016948403 348050859 /nfs/dbraw/zinc/05/08/59/348050859.db2.gz MYTVGSRGQJEOFH-UHFFFAOYSA-N -2 3 265.254 0.587 50 0 CCAAHL CN(C)C(=O)c1cc(N2C[C@@H](C(=O)[O-])CC2=O)ccc1[O-] ZINC000065494746 348719735 /nfs/dbraw/zinc/71/97/35/348719735.db2.gz WQWKOVLPOYYNII-QMMMGPOBSA-N -2 3 292.291 0.532 50 0 CCAAHL O=C([O-])C[C@H](CC(=O)Nc1nnn[n-]1)c1ccccc1 ZINC000005731475 304081447 /nfs/dbraw/zinc/08/14/47/304081447.db2.gz UGHHCYZCMXVDJW-VIFPVBQESA-N -2 3 275.268 0.787 50 0 CCAAHL CSCC[C@@H](NC(=O)c1ccc2n[n-]nc2c1)C(=O)[O-] ZINC000037431241 388846170 /nfs/dbraw/zinc/84/61/70/388846170.db2.gz UJNNELASOOMKJC-SECBINFHSA-N -2 3 294.336 0.894 50 0 CCAAHL Nc1nc(CSc2nc([O-])cc(=O)[n-]2)cs1 ZINC000005394738 170094483 /nfs/dbraw/zinc/09/44/83/170094483.db2.gz NWMTYWUXBPGWLE-UHFFFAOYSA-N -2 3 256.312 0.361 50 0 CCAAHL O=C([O-])[C@@H]1CCCN1C(=O)c1ccc2n[n-]nc2c1 ZINC000037435453 173206690 /nfs/dbraw/zinc/20/66/90/173206690.db2.gz WRSGXPIZEUMBGG-JTQLQIEISA-N -2 3 260.253 0.647 50 0 CCAAHL CCOC(=O)N(CCCC(=O)OC)CP(=O)([O-])[O-] ZINC000002904317 347974975 /nfs/dbraw/zinc/97/49/75/347974975.db2.gz BLDYDIKZGZAGJU-UHFFFAOYSA-N -2 3 283.217 0.533 50 0 CCAAHL O=C([O-])CC[C@]1(c2ccc(F)cc2)NC(=O)[N-]C1=O ZINC000013471397 348026488 /nfs/dbraw/zinc/02/64/88/348026488.db2.gz WGUACCQFYCGTTQ-GFCCVEGCSA-N -2 3 266.228 0.725 50 0 CCAAHL O=C([O-])CCN1CCN(C(=O)c2ccc(F)c([O-])c2)CC1 ZINC000299757225 354047585 /nfs/dbraw/zinc/04/75/85/354047585.db2.gz JTJVOZSPDAOMGA-UHFFFAOYSA-N -2 3 296.298 0.764 50 0 CCAAHL O=C([O-])[C@@H]1CC=CC[C@H]1C(=O)[N-]C1=NCCS1 ZINC000005382642 304099872 /nfs/dbraw/zinc/09/98/72/304099872.db2.gz CJKOPVFPYNCVSE-HTQZYQBOSA-N -2 3 254.311 0.872 50 0 CCAAHL CCOC(=O)c1c[n-]nc1NC(=O)[C@@H]1[C@H](C(=O)[O-])C1(C)C ZINC000071279601 388957837 /nfs/dbraw/zinc/95/78/37/388957837.db2.gz HNAVBDHTSDKGNH-JGVFFNPUSA-N -2 3 295.295 0.882 50 0 CCAAHL Cc1cccc(F)c1S(=O)(=O)[N-][C@@H](C)C(=O)[O-] ZINC000262459767 389286774 /nfs/dbraw/zinc/28/67/74/389286774.db2.gz SCXLMJJLKWUNBC-ZETCQYMHSA-N -2 3 261.274 0.886 50 0 CCAAHL COCc1nc(NC(=O)[C@H]2[C@H](C(=O)[O-])C2(C)C)n[n-]1 ZINC000071286890 176109599 /nfs/dbraw/zinc/10/95/99/176109599.db2.gz RZGLBRJXPNFECB-RNFRBKRXSA-N -2 3 268.273 0.246 50 0 CCAAHL O=S(=O)([O-])[C@@H]1Cc2c(no[n+]2[O-])-c2ccc([O-])cc21 ZINC000003096057 623117994 /nfs/dbraw/zinc/11/79/94/623117994.db2.gz KGPMIRLONXRWJB-SECBINFHSA-N -2 3 284.249 0.166 50 0 CCAAHL COc1ccc(Cc2ncc(CC(=O)[O-])c(=O)[n-]2)cc1 ZINC000065336636 348710875 /nfs/dbraw/zinc/71/08/75/348710875.db2.gz NDEFWBGIVWVZKN-UHFFFAOYSA-N -2 3 274.276 0.996 50 0 CCAAHL O=C([O-])C[N-]S(=O)(=O)c1ccc(Cl)s1 ZINC000011888695 388776404 /nfs/dbraw/zinc/77/64/04/388776404.db2.gz YXYBBYUNQLAKFT-UHFFFAOYSA-N -2 3 255.704 0.764 50 0 CCAAHL COCc1nc(NC(=O)[C@@H]2[C@H](C(=O)[O-])C2(C)C)n[n-]1 ZINC000071286888 176109574 /nfs/dbraw/zinc/10/95/74/176109574.db2.gz RZGLBRJXPNFECB-NKWVEPMBSA-N -2 3 268.273 0.246 50 0 CCAAHL O=C1O[C@H](c2c(=O)[n-]c(=O)[nH]c2[O-])c2ccccc21 ZINC000006719688 348005446 /nfs/dbraw/zinc/00/54/46/348005446.db2.gz SRKBBFPGFYCRJA-QMMMGPOBSA-N -2 3 260.205 0.029 50 0 CCAAHL C[C@H](C(=O)[O-])N(C)CC(=O)N=c1cc[n-]n1[C@@H](C)C1CC1 ZINC000606442761 363286389 /nfs/dbraw/zinc/28/63/89/363286389.db2.gz GEDWIIRLMFCABX-VHSXEESVSA-N -2 3 294.355 0.619 50 0 CCAAHL CC(C)C[C@H](CC(=O)[O-])NC(=O)c1cncc(=O)[n-]1 ZINC000426424431 389666550 /nfs/dbraw/zinc/66/65/50/389666550.db2.gz YOFXNQATCGPNKD-MRVPVSSYSA-N -2 3 267.285 0.389 50 0 CCAAHL O=C(CSc1nc([O-])cc(=O)[n-]1)N1CCCCC1 ZINC000016383471 348046857 /nfs/dbraw/zinc/04/68/57/348046857.db2.gz JQJRTYXFOICCDA-UHFFFAOYSA-N -2 3 269.326 0.580 50 0 CCAAHL O=C([O-])[C@@H]1Cc2ccccc2CN1C(=O)c1cncc(=O)[n-]1 ZINC000426421357 304153196 /nfs/dbraw/zinc/15/31/96/304153196.db2.gz XEFQRTPEJSHLGC-LBPRGKRZSA-N -2 3 299.286 0.422 50 0 CCAAHL O=P([O-])([O-])C(CNc1ccc(O)cc1)P(=O)([O-])[O-] ZINC000003101803 347978157 /nfs/dbraw/zinc/97/81/57/347978157.db2.gz BJLMZQOBSUVYEH-UHFFFAOYSA-N -4 3 297.140 0.486 50 0 CCAAHL CN(C)C(=O)c1cc(N2C[C@H](C(=O)[O-])CC2=O)ccc1[O-] ZINC000065494742 348719394 /nfs/dbraw/zinc/71/93/94/348719394.db2.gz WQWKOVLPOYYNII-MRVPVSSYSA-N -2 3 292.291 0.532 50 0 CCAAHL C[C@@H](CC(=O)[O-])[N-]S(=O)(=O)c1cccnc1Cl ZINC000035219830 172061004 /nfs/dbraw/zinc/06/10/04/172061004.db2.gz MLRPCICMAJJEJF-LURJTMIESA-N -2 3 278.717 0.877 50 0 CCAAHL COCc1nc(NC(=O)[C@H]2[C@@H](C(=O)[O-])C2(C)C)n[n-]1 ZINC000071286893 176109877 /nfs/dbraw/zinc/10/98/77/176109877.db2.gz RZGLBRJXPNFECB-RQJHMYQMSA-N -2 3 268.273 0.246 50 0 CCAAHL O=C([O-])CC[C@@H](NC(=O)c1ccccc1[O-])C(=O)[O-] ZINC000002173019 388755719 /nfs/dbraw/zinc/75/57/19/388755719.db2.gz SLCAFYIDOSJSMB-MRVPVSSYSA-N -3 3 267.237 0.440 50 0 CCAAHL Nc1nc([O-])c(Cc2ccccc2C(=O)[O-])s1 ZINC000096306114 389059128 /nfs/dbraw/zinc/05/91/28/389059128.db2.gz CGVSQNMFHKRENQ-QMMMGPOBSA-N -2 3 250.279 0.884 50 0 CCAAHL CCC[C@H](NC(=O)Cc1c(C)nc(CC)[n-]c1=O)C(=O)[O-] ZINC000426414387 389665731 /nfs/dbraw/zinc/66/57/31/389665731.db2.gz MDMZTEAAQIDQFA-JTQLQIEISA-N -2 3 295.339 0.965 50 0 CCAAHL CCOC(=O)c1c[n-]nc1NC(=O)[C@H]1[C@H](C(=O)[O-])C1(C)C ZINC000071279602 176108383 /nfs/dbraw/zinc/10/83/83/176108383.db2.gz HNAVBDHTSDKGNH-HTQZYQBOSA-N -2 3 295.295 0.882 50 0 CCAAHL Cc1ccc(C(=O)N2CCN[C@H](C(=O)[O-])C2)c([O-])c1 ZINC000071747112 176258794 /nfs/dbraw/zinc/25/87/94/176258794.db2.gz KYWWFGLBCXHNCA-JTQLQIEISA-N -2 3 264.281 0.199 50 0 CCAAHL O=C([O-])CCP(CCC(=O)[O-])CCC(=O)[O-] ZINC000002517013 347968397 /nfs/dbraw/zinc/96/83/97/347968397.db2.gz PZBFGYYEXUXCOF-UHFFFAOYSA-N -3 3 250.187 0.892 50 0 in-vitro CCAAHL O=C([O-])[C@H]1CC(=O)N([N-]C(=O)c2ccccc2Cl)C1 ZINC000004555492 347997960 /nfs/dbraw/zinc/99/79/60/347997960.db2.gz BOHNMOBKCGXLKC-ZETCQYMHSA-N -2 3 282.683 0.918 50 0 CCAAHL CS(=O)(=O)[N-]c1ccccc1NC(=O)[C@H]1C[C@@H]1C(=O)[O-] ZINC000037796075 348204533 /nfs/dbraw/zinc/20/45/33/348204533.db2.gz SOVBJVSWNNZETK-YUMQZZPRSA-N -2 3 298.320 0.717 50 0 CCAAHL O=C([O-])CC[N-]S(=O)(=O)c1cccnc1Cl ZINC000008728657 170350377 /nfs/dbraw/zinc/35/03/77/170350377.db2.gz XHCOLHODKBUAQD-UHFFFAOYSA-N -2 3 264.690 0.488 50 0 CCAAHL Cc1nc2c(c(=O)[n-]1)CCN(C(=O)c1ccccc1[O-])C2 ZINC000072168513 176332667 /nfs/dbraw/zinc/33/26/67/176332667.db2.gz FPXMQSGNLVYKQB-UHFFFAOYSA-N -2 3 285.303 0.982 50 0 CCAAHL O=C([O-])c1cc(N2CCC[C@H](c3nnn[n-]3)C2)ccn1 ZINC000521398721 545101435 /nfs/dbraw/zinc/10/14/35/545101435.db2.gz ALSWARCOYPFYMH-QMMMGPOBSA-N -2 3 274.284 0.677 50 0 CCAAHL O=C([O-])c1cc(N2CCC[C@H](c3nn[n-]n3)C2)ccn1 ZINC000521398721 545101436 /nfs/dbraw/zinc/10/14/36/545101436.db2.gz ALSWARCOYPFYMH-QMMMGPOBSA-N -2 3 274.284 0.677 50 0 CCAAHL C[C@H](CC(=O)[O-])NS(=O)(=O)C=C([O-])c1ccccc1 ZINC000725375465 850232716 /nfs/dbraw/zinc/23/27/16/850232716.db2.gz HNMSUZLZVKBKMF-SECBINFHSA-N -2 3 285.321 0.652 50 0 CCAAHL CCCn1[n-]ccc1=NC(=O)CSc1nccc(=O)[n-]1 ZINC000606442602 363287148 /nfs/dbraw/zinc/28/71/48/363287148.db2.gz NVKALJWRQZMCPB-UHFFFAOYSA-N -2 3 293.352 0.941 50 0 CCAAHL O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)c1ccccc1[O-] ZINC000021961121 171342809 /nfs/dbraw/zinc/34/28/09/171342809.db2.gz PVCOHHPYNDLMAX-APPZFPTMSA-N -2 3 251.238 0.052 50 0 CCAAHL Cc1nc(NC2=N[C@H](CC(=O)[O-])C(=O)[N-]2)nc2ccccc12 ZINC000000519554 347948825 /nfs/dbraw/zinc/94/88/25/347948825.db2.gz KJXPSUWAMHYONM-SNVBAGLBSA-N -2 3 299.290 0.679 50 0 biogenic CCAAHL O=C([O-])c1c[nH]c2c(-c3ccccc3)c(=O)[n-]n2c1=O ZINC000072324025 304218513 /nfs/dbraw/zinc/21/85/13/304218513.db2.gz KFCXUPCKRPYCOI-UHFFFAOYSA-N -2 3 271.232 0.681 50 0 CCAAHL CCC(=O)c1c(=O)[n-]c(=O)n(-c2ccc(OC)cc2)c1[O-] ZINC000004705549 170002356 /nfs/dbraw/zinc/00/23/56/170002356.db2.gz JXGVSGNLRWLPSG-UHFFFAOYSA-N -2 3 290.275 0.833 50 0 CCAAHL O=C([O-])[C@H]1CC=CC[C@H]1C(=O)[N-]C1=NCCS1 ZINC000005382641 304175997 /nfs/dbraw/zinc/17/59/97/304175997.db2.gz CJKOPVFPYNCVSE-SFYZADRCSA-N -2 3 254.311 0.872 50 0 CCAAHL Cn1c(=O)c(-c2cc(=O)[nH][n-]2)c([O-])c2ccccc21 ZINC000100925775 389072049 /nfs/dbraw/zinc/07/20/49/389072049.db2.gz OXNOCQWZGSPNSB-UHFFFAOYSA-N -2 3 257.249 0.928 50 0 CCAAHL CCc1nc2[n-]n3c(nnc(C(C)(C)C)c3=O)c2c(=O)[n-]1 ZINC000101218602 397403241 /nfs/dbraw/zinc/40/32/41/397403241.db2.gz CXSHTJBHFHCLOI-UHFFFAOYSA-N -2 3 288.311 0.514 50 0 CCAAHL O=C([O-])C[C@@H]1COCCN1C(=O)Cc1ccc([O-])c(F)c1 ZINC000072409119 638731219 /nfs/dbraw/zinc/73/12/19/638731219.db2.gz NYPRAPNDUSOCJG-SNVBAGLBSA-N -2 3 297.282 0.776 50 0 CCAAHL C[C@](O)(C[N-]S(=O)(=O)c1cc(F)cc(F)c1)C(=O)[O-] ZINC000090276801 349431106 /nfs/dbraw/zinc/43/11/06/349431106.db2.gz LJAJFKILYIAPLR-JTQLQIEISA-N -2 3 295.263 0.079 50 0 CCAAHL COc1ccc(-n2c([O-])cc(=O)[n-]c2=S)cc1 ZINC000000198493 286323535 /nfs/dbraw/zinc/32/35/35/286323535.db2.gz BEXQTUOZCTYWFF-UHFFFAOYSA-N -2 3 250.279 0.833 50 0 CCAAHL CC(=O)c1c([O-])[nH]c(=O)n(-c2ccccc2[O-])c1=O ZINC000108406575 411700316 /nfs/dbraw/zinc/70/03/16/411700316.db2.gz PEUQISMLXJTXCR-UHFFFAOYSA-N -2 3 262.221 0.140 50 0 CCAAHL C[N-]S(=O)(=O)c1ccc(C(=O)[N-]c2nncs2)o1 ZINC000030568253 348118545 /nfs/dbraw/zinc/11/85/45/348118545.db2.gz NMCJBMWVWZQRNK-UHFFFAOYSA-N -2 3 288.310 0.292 50 0 CCAAHL O=C([O-])C[C@@H]1CN(C(=O)c2ccc3n[n-]nc3c2)CCO1 ZINC000091293441 180124963 /nfs/dbraw/zinc/12/49/63/180124963.db2.gz ROFRTUXMPBXHGX-SECBINFHSA-N -2 3 290.279 0.274 50 0 CCAAHL CC(C)Cc1cc(C(=O)NC2(C(=O)[O-])CC2)[n-]c(=O)n1 ZINC000426380145 389663634 /nfs/dbraw/zinc/66/36/34/389663634.db2.gz RMYXESDJXZWVFY-UHFFFAOYSA-N -2 3 279.296 0.728 50 0 CCAAHL O=C([O-])CCC[N-]S(=O)(=O)c1cccc2nonc21 ZINC000002928297 347975016 /nfs/dbraw/zinc/97/50/16/347975016.db2.gz FNWGIPIXMZJVCQ-UHFFFAOYSA-N -2 3 285.281 0.366 50 0 CCAAHL CCCCCOCC(P(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000075283852 349030746 /nfs/dbraw/zinc/03/07/46/349030746.db2.gz YEPOQLVVNNSFKG-UHFFFAOYSA-N -4 3 276.162 0.875 50 0 CCAAHL COc1ccc([C@@]2(CCC(=O)[O-])NC(=O)[N-]C2=O)cc1 ZINC000071629059 176236345 /nfs/dbraw/zinc/23/63/45/176236345.db2.gz LMXRVLVTZQMTKX-CYBMUJFWSA-N -2 3 278.264 0.595 50 0 CCAAHL Cc1nc(NC2=N[C@@H](CC(=O)[O-])C(=O)[N-]2)nc2ccccc12 ZINC000000519553 347948926 /nfs/dbraw/zinc/94/89/26/347948926.db2.gz KJXPSUWAMHYONM-JTQLQIEISA-N -2 3 299.290 0.679 50 0 biogenic CCAAHL CNC(=O)c1[n-]nnc1[N-]S(=O)(=O)c1ccc(C)cc1 ZINC000004499982 347996060 /nfs/dbraw/zinc/99/60/60/347996060.db2.gz DDJUPLIIPXIKNM-UHFFFAOYSA-N -2 3 295.324 0.274 50 0 CCAAHL Cc1nc(C)c(CC(=O)Nc2ncccc2[O-])c(=O)[n-]1 ZINC000031218623 348123890 /nfs/dbraw/zinc/12/38/90/348123890.db2.gz SYFCYXJDVMISLX-UHFFFAOYSA-N -2 3 274.280 0.669 50 0 CCAAHL Cc1cc(C(=O)N[C@H](C)c2nc(=O)[n-][nH]2)ccc1[O-] ZINC000216315161 351941254 /nfs/dbraw/zinc/94/12/54/351941254.db2.gz JVMBJPLTTXYFMV-SSDOTTSWSA-N -2 3 262.269 0.603 50 0 CCAAHL O=C([O-])[C@@H]1CCN(C(=O)c2nnc3ccccc3c2[O-])C1 ZINC000299744077 354043779 /nfs/dbraw/zinc/04/37/79/354043779.db2.gz QRQQYSBFEWPQCT-MRVPVSSYSA-N -2 3 287.275 0.882 50 0 CCAAHL O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)c1ccccc1[O-] ZINC000021961123 171342725 /nfs/dbraw/zinc/34/27/25/171342725.db2.gz PVCOHHPYNDLMAX-CBAPKCEASA-N -2 3 251.238 0.052 50 0 CCAAHL O=C([O-])c1ccc(-n2cccn2)cc1-c1nnn[n-]1 ZINC000034929133 348152845 /nfs/dbraw/zinc/15/28/45/348152845.db2.gz VACOLRXNWYOXPK-UHFFFAOYSA-N -2 3 256.225 0.751 50 0 CCAAHL O=C([O-])c1ccc(-n2cccn2)cc1-c1nn[n-]n1 ZINC000034929133 348152848 /nfs/dbraw/zinc/15/28/48/348152848.db2.gz VACOLRXNWYOXPK-UHFFFAOYSA-N -2 3 256.225 0.751 50 0 CCAAHL O=C([O-])[C@@H]1CC(=O)N([N-]C(=O)c2ccccc2F)C1 ZINC000585122792 359250691 /nfs/dbraw/zinc/25/06/91/359250691.db2.gz JYZLVESLVBPXCX-SSDOTTSWSA-N -2 3 266.228 0.404 50 0 CCAAHL CCC[C@H](CC(=O)[O-])NC(=O)c1cnc[n-]c1=O ZINC000219726579 389138200 /nfs/dbraw/zinc/13/82/00/389138200.db2.gz GSYMNDNPYAQTCW-SSDOTTSWSA-N -2 3 253.258 0.143 50 0 CCAAHL COC(=O)c1c[n-]nc1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C ZINC000071282010 292029551 /nfs/dbraw/zinc/02/95/51/292029551.db2.gz RCXCXGBANDXQCK-RQJHMYQMSA-N -2 3 281.268 0.492 50 0 CCAAHL O=C([O-])C[C@@H]1N=C(Nc2nc3ccccc3o2)[N-]C1=O ZINC000005731757 170135089 /nfs/dbraw/zinc/13/50/89/170135089.db2.gz AOVMBSMJQPJNFC-ZETCQYMHSA-N -2 3 274.236 0.569 50 0 CCAAHL Cc1ccc(C(=O)N2CCN[C@@H](C(=O)[O-])C2)c([O-])c1 ZINC000071747113 176258692 /nfs/dbraw/zinc/25/86/92/176258692.db2.gz KYWWFGLBCXHNCA-SNVBAGLBSA-N -2 3 264.281 0.199 50 0 CCAAHL COc1ccc(N2C(=O)[N-]C(=O)[C@H]2CC(=O)[O-])cc1 ZINC000001019458 347952438 /nfs/dbraw/zinc/95/24/38/347952438.db2.gz SGSXMKBGPYVEOV-SECBINFHSA-N -2 3 264.237 0.595 50 0 CCAAHL Cc1ncc(C(=O)NC2(CC(=O)[O-])CCCCC2)c(=O)[n-]1 ZINC000219503747 351968383 /nfs/dbraw/zinc/96/83/83/351968383.db2.gz CQAZBDOIEFDDHA-UHFFFAOYSA-N -2 3 293.323 0.986 50 0 CCAAHL [NH3+][C@@](CCP(=O)([O-])[O-])(Cc1ccccc1)C(=O)[O-] ZINC000020112460 388794749 /nfs/dbraw/zinc/79/47/49/388794749.db2.gz ISDPXZKXSZVIEF-NSHDSACASA-N -2 3 273.225 0.579 50 0 biogenic CCAAHL CCC[C@@H](NC(=O)Cc1c(C)nc(CC)[n-]c1=O)C(=O)[O-] ZINC000426414393 389665626 /nfs/dbraw/zinc/66/56/26/389665626.db2.gz MDMZTEAAQIDQFA-SNVBAGLBSA-N -2 3 295.339 0.965 50 0 CCAAHL O=C([O-])c1nccnc1C(=O)[N-]c1nncs1 ZINC000071279809 176108350 /nfs/dbraw/zinc/10/83/50/176108350.db2.gz SLUBAHXXGBNWGM-UHFFFAOYSA-N -2 3 251.227 0.279 50 0 CCAAHL COc1ccsc1S(=O)(=O)[N-]CC(=O)[O-] ZINC000261531115 190040741 /nfs/dbraw/zinc/04/07/41/190040741.db2.gz FGNWXLQQEJUNTG-UHFFFAOYSA-N -2 3 251.285 0.120 50 0 CCAAHL CC(=O)n1cc(-c2c([O-])[nH]c(=O)[n-]c2=O)c2ccccc21 ZINC000002842590 256845068 /nfs/dbraw/zinc/84/50/68/256845068.db2.gz HOHYDMVDMASPPY-UHFFFAOYSA-N -2 3 285.259 0.751 50 0 CCAAHL O=C([O-])CCN1CCN(C(=O)c2ccc([O-])cc2F)CC1 ZINC000232378921 389162077 /nfs/dbraw/zinc/16/20/77/389162077.db2.gz UAARKNAYDHMOQS-UHFFFAOYSA-N -2 3 296.298 0.764 50 0 CCAAHL O=P([O-])([O-])C[C@H](C[NH+]1CCCCC1)P(=O)([O-])[O-] ZINC000004535793 347996739 /nfs/dbraw/zinc/99/67/39/347996739.db2.gz BDFDPJWKVVJPPF-QMMMGPOBSA-N -3 3 287.189 0.196 50 0 CCAAHL CSCC[C@H](NC(=O)c1ccc2n[n-]nc2c1)C(=O)[O-] ZINC000037431240 256856609 /nfs/dbraw/zinc/85/66/09/256856609.db2.gz UJNNELASOOMKJC-VIFPVBQESA-N -2 3 294.336 0.894 50 0 CCAAHL O=c1[nH]c(CP(=O)([O-])[O-])nc2ccc(F)cc12 ZINC000012409188 388783509 /nfs/dbraw/zinc/78/35/09/388783509.db2.gz RVRGDVHAOUINDM-UHFFFAOYSA-N -2 3 258.145 0.740 50 0 CCAAHL O=P([O-])([O-])C(Cc1cccnc1)P(=O)([O-])[O-] ZINC000026735782 388823454 /nfs/dbraw/zinc/82/34/54/388823454.db2.gz KZMOFWIRXNQJET-UHFFFAOYSA-N -4 3 267.114 0.306 50 0 in-vitro CCAAHL COc1ccc(C(=O)NC2(C(=O)[O-])CCOCC2)c([O-])c1 ZINC000131696195 389216494 /nfs/dbraw/zinc/21/64/94/389216494.db2.gz KBIGCISURHITIX-UHFFFAOYSA-N -2 3 295.291 0.764 50 0 CCAAHL NC1=NC(=O)[C@@](Cl)(Cc2ccc(C(=O)[O-])cc2)C(=O)[N-]1 ZINC000043190779 303360013 /nfs/dbraw/zinc/36/00/13/303360013.db2.gz IJGKJHPBILGGSI-UHFFFAOYSA-N -2 3 295.682 0.716 50 0 CCAAHL CCc1nc(=NCCCc2c[n-][nH]c2=O)s[n-]1 ZINC000521398378 545101391 /nfs/dbraw/zinc/10/13/91/545101391.db2.gz BVKZGDLJZWAPMS-SSDOTTSWSA-N -2 3 253.331 0.446 50 0 CCAAHL CC[C@H](NS(=O)(=O)C=C([O-])c1ccccc1)C(=O)[O-] ZINC000725375892 850232230 /nfs/dbraw/zinc/23/22/30/850232230.db2.gz PJIUJGKIIZTVOV-JTQLQIEISA-N -2 3 285.321 0.652 50 0 CCAAHL CCC[C@]1(C(=O)[O-])CCCN(C(=O)c2cnc[n-]c2=O)C1 ZINC000091736194 180242915 /nfs/dbraw/zinc/24/29/15/180242915.db2.gz SZZHEYWWERLEFJ-AWEZNQCLSA-N -2 3 293.323 0.877 50 0 CCAAHL O=C([O-])CCC1CCN(C(=O)c2cncc(=O)[n-]2)CC1 ZINC000426389586 389664688 /nfs/dbraw/zinc/66/46/88/389664688.db2.gz HOWJMHGRBOPBGZ-UHFFFAOYSA-N -2 3 279.296 0.487 50 0 CCAAHL O=C([O-])CCC(=O)Nc1ccc2c(c1)C(=O)[N-]C2=O ZINC000005065746 170063157 /nfs/dbraw/zinc/06/31/57/170063157.db2.gz BOAYUVNHWIKFHG-UHFFFAOYSA-N -2 3 262.221 0.374 50 0 CCAAHL COc1ccc(Cc2c([O-])[nH]c(=S)[n-]c2=O)c(OC)c1 ZINC000000245366 347943278 /nfs/dbraw/zinc/94/32/78/347943278.db2.gz GGDPZTFPMQCGMH-UHFFFAOYSA-N -2 3 294.332 0.393 50 0 CCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2 ZINC000003883470 347987736 /nfs/dbraw/zinc/98/77/36/347987736.db2.gz CHJPNVLGYGRHOY-ZJUUUORDSA-N -2 3 287.275 0.067 50 0 CCAAHL O=C([O-])CC[C@H](NC(=O)c1ccccc1[O-])C(=O)[O-] ZINC000002173017 388755622 /nfs/dbraw/zinc/75/56/22/388755622.db2.gz SLCAFYIDOSJSMB-QMMMGPOBSA-N -3 3 267.237 0.440 50 0 CCAAHL Cc1noc(C)c1S(=O)(=O)[N-][C@H](C(=O)[O-])C(C)C ZINC000011755504 388774232 /nfs/dbraw/zinc/77/42/32/388774232.db2.gz SOFOIXZQMBNXJO-QMMMGPOBSA-N -2 3 276.314 0.679 50 0 CCAAHL COc1cccc([N-]S(=O)(=O)c2c[nH]c(=O)[n-]c2=O)c1 ZINC000005150989 170070933 /nfs/dbraw/zinc/07/09/33/170070933.db2.gz BHAAGECLEJBCHE-UHFFFAOYSA-N -2 3 297.292 0.285 50 0 CCAAHL CCOC(=O)c1cc(-c2cnc(C(=O)[O-])nc2)[n-]n1 ZINC000675069256 545320910 /nfs/dbraw/zinc/32/09/10/545320910.db2.gz DNYLKGLAZWSQPU-UHFFFAOYSA-N -2 3 262.225 0.742 50 0 CCAAHL C[C@@H](CC(=O)[O-])NS(=O)(=O)C=C([O-])c1ccccc1 ZINC000725375466 850231979 /nfs/dbraw/zinc/23/19/79/850231979.db2.gz HNMSUZLZVKBKMF-VIFPVBQESA-N -2 3 285.321 0.652 50 0 CCAAHL O=C([O-])CC[N-]S(=O)(=O)c1ccc(F)c(F)c1 ZINC000003394264 347981706 /nfs/dbraw/zinc/98/17/06/347981706.db2.gz FOIFMFUVGLKIPE-UHFFFAOYSA-N -2 3 265.237 0.718 50 0 CCAAHL Cc1nc(=NC(=O)CCc2c(C)nc(C)[n-]c2=O)s[n-]1 ZINC000330912680 203383566 /nfs/dbraw/zinc/38/35/66/203383566.db2.gz HBIZDQRXLQUSEB-UHFFFAOYSA-N -2 3 293.352 0.952 50 0 CCAAHL CCc1nc(C)c(CC(=O)N[C@H](C)C(=O)[O-])c(=O)[n-]1 ZINC000426502872 389670137 /nfs/dbraw/zinc/67/01/37/389670137.db2.gz ITQHCDINKJMTJY-SSDOTTSWSA-N -2 3 267.285 0.185 50 0 CCAAHL O=P([O-])([O-])C[C@@H](C[NH+]1CCCCC1)P(=O)([O-])[O-] ZINC000004535794 347996796 /nfs/dbraw/zinc/99/67/96/347996796.db2.gz BDFDPJWKVVJPPF-MRVPVSSYSA-N -3 3 287.189 0.196 50 0 CCAAHL O=C([O-])c1cc(N2CCC[C@@H](c3nn[n-]n3)C2)ccn1 ZINC000521398720 545101450 /nfs/dbraw/zinc/10/14/50/545101450.db2.gz ALSWARCOYPFYMH-MRVPVSSYSA-N -2 3 274.284 0.677 50 0 CCAAHL O=C([O-])c1cc(N2CCC[C@@H](c3nnn[n-]3)C2)ccn1 ZINC000521398720 545101449 /nfs/dbraw/zinc/10/14/49/545101449.db2.gz ALSWARCOYPFYMH-MRVPVSSYSA-N -2 3 274.284 0.677 50 0 CCAAHL Cc1ncc(C(=O)N2CCCC[C@]2(C)C(=O)[O-])c(=O)[n-]1 ZINC000217120820 351945097 /nfs/dbraw/zinc/94/50/97/351945097.db2.gz OMGICGTYQONJIC-CYBMUJFWSA-N -2 3 279.296 0.548 50 0 CCAAHL O=C([O-])C[C@@H](CC(=O)Nc1nnn[n-]1)c1ccccc1 ZINC000005731482 304073679 /nfs/dbraw/zinc/07/36/79/304073679.db2.gz UGHHCYZCMXVDJW-SECBINFHSA-N -2 3 275.268 0.787 50 0 CCAAHL CCN(CC)C(=S)Sc1c([O-])nc(N)[n-]c1=O ZINC000002205735 388757011 /nfs/dbraw/zinc/75/70/11/388757011.db2.gz UGTPIAXBZDZMPM-UHFFFAOYSA-N -2 3 274.371 0.526 50 0 CCAAHL O=C([O-])C[C@H]1N=C(Nc2nc3ccccc3o2)[N-]C1=O ZINC000005731756 170135145 /nfs/dbraw/zinc/13/51/45/170135145.db2.gz AOVMBSMJQPJNFC-SSDOTTSWSA-N -2 3 274.236 0.569 50 0 CCAAHL O=C([O-])c1c[nH]nc1S(=O)(=O)[N-]CCc1cccnc1 ZINC000037732247 570248349 /nfs/dbraw/zinc/24/83/49/570248349.db2.gz VHGCPIUQQHXZTB-UHFFFAOYSA-N -2 3 296.308 0.024 50 0 CCAAHL O=C([O-])[C@H]1CCN(C(=O)c2nnc3ccccc3c2[O-])C1 ZINC000238104507 352298938 /nfs/dbraw/zinc/29/89/38/352298938.db2.gz QRQQYSBFEWPQCT-QMMMGPOBSA-N -2 3 287.275 0.470 50 0 CCAAHL COCCN(CC(=O)[O-])C(=O)c1ccc([O-])cc1C ZINC000232365036 389162017 /nfs/dbraw/zinc/16/20/17/389162017.db2.gz UHCLADMYJABHHG-UHFFFAOYSA-N -2 3 267.281 0.874 50 0 CCAAHL COc1cccc(-n2c([O-])c(C(C)=O)c(=O)[n-]c2=O)c1 ZINC000101406393 397403221 /nfs/dbraw/zinc/40/32/21/397403221.db2.gz MXHSCTBJZKMOQG-UHFFFAOYSA-N -2 3 276.248 0.443 50 0 CCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2 ZINC000100150945 349655876 /nfs/dbraw/zinc/65/58/76/349655876.db2.gz CHJPNVLGYGRHOY-VHSXEESVSA-N -2 3 287.275 0.067 50 0 CCAAHL COc1ccccc1[N-]S(=O)(=O)c1c[nH]c(=O)[n-]c1=O ZINC000004270286 347992378 /nfs/dbraw/zinc/99/23/78/347992378.db2.gz DWTSQRRBEVTORO-UHFFFAOYSA-N -2 3 297.292 0.285 50 0 CCAAHL CCOC(=O)c1[n-][n-]c2c(O)n(-c3ccccc3)c(=O)c1-2 ZINC000018192602 348056304 /nfs/dbraw/zinc/05/63/04/348056304.db2.gz CHJPNVLGYGRHOY-NXEZZACHSA-N -2 3 287.275 0.067 50 0 CCAAHL O=C([O-])C[C@H]1CN(C(=O)c2ccc3n[n-]nc3c2)CCO1 ZINC000091293442 180124627 /nfs/dbraw/zinc/12/46/27/180124627.db2.gz ROFRTUXMPBXHGX-VIFPVBQESA-N -2 3 290.279 0.274 50 0 CCAAHL Cc1nc(-c2nc3c([n-]2)CCCNC3=O)cc(=O)[n-]1 ZINC000215593572 351936455 /nfs/dbraw/zinc/93/64/55/351936455.db2.gz DZUOCJPHNOLHQA-UHFFFAOYSA-N -2 3 259.269 0.144 50 0 CCAAHL Cc1nc(-c2nc3c([n-]2)C(=O)NCCC3)cc(=O)[n-]1 ZINC000215593572 351936457 /nfs/dbraw/zinc/93/64/57/351936457.db2.gz DZUOCJPHNOLHQA-UHFFFAOYSA-N -2 3 259.269 0.144 50 0 CCAAHL C[C@H](C1CC1)n1[n-]ccc1=NC(=O)CN(C)[C@@H](C)C(=O)[O-] ZINC000606442762 363287270 /nfs/dbraw/zinc/28/72/70/363287270.db2.gz GEDWIIRLMFCABX-ZJUUUORDSA-N -2 3 294.355 0.619 50 0 CCAAHL CC(C)C[C@@H](CC(=O)[O-])NC(=O)c1cncc(=O)[n-]1 ZINC000426424432 389666714 /nfs/dbraw/zinc/66/67/14/389666714.db2.gz YOFXNQATCGPNKD-QMMMGPOBSA-N -2 3 267.285 0.389 50 0 CCAAHL CN1CCN(C(=O)c2cccc([O-])c2)C[C@@H]1C(=O)[O-] ZINC000067605846 348778982 /nfs/dbraw/zinc/77/89/82/348778982.db2.gz BFMHVCBRMZFTRP-LLVKDONJSA-N -2 3 264.281 0.233 50 0 CCAAHL Cc1ncc(C(=O)N2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)c(=O)[n-]1 ZINC000091503913 180175469 /nfs/dbraw/zinc/17/54/69/180175469.db2.gz XPGZHTNTOHQGHY-WDEREUQCSA-N -2 3 291.307 0.261 50 0 CCAAHL CCC[C@@H](CC(=O)[O-])NC(=O)c1cnc[n-]c1=O ZINC000219726498 351969274 /nfs/dbraw/zinc/96/92/74/351969274.db2.gz GSYMNDNPYAQTCW-ZETCQYMHSA-N -2 3 253.258 0.143 50 0 CCAAHL O=C([O-])[C@@H]1CC=CC[C@@H]1C(=O)[N-]C1=NCCS1 ZINC000005382644 304099656 /nfs/dbraw/zinc/09/96/56/304099656.db2.gz CJKOPVFPYNCVSE-JGVFFNPUSA-N -2 3 254.311 0.872 50 0 CCAAHL Cc1ccc(S(=O)(=O)[N-]c2nn[n-]c2C(N)=O)cc1 ZINC000001270307 347953270 /nfs/dbraw/zinc/95/32/70/347953270.db2.gz OQMLUDWVFQVBHR-UHFFFAOYSA-N -2 3 281.297 0.013 50 0 CCAAHL CCN(CC)C(=S)Sc1c([O-])nc(N)[n-]c1=O ZINC000020517542 348077873 /nfs/dbraw/zinc/07/78/73/348077873.db2.gz JVWCCDPWCMTBCZ-UHFFFAOYSA-N -2 3 274.371 0.777 50 0 CCAAHL Cc1ccc([C@@]2(CCC(=O)[O-])NC(=O)[N-]C2=O)cc1 ZINC000071588461 176216614 /nfs/dbraw/zinc/21/66/14/176216614.db2.gz AHFQZXFTRAYNGJ-CYBMUJFWSA-N -2 3 262.265 0.895 50 0 CCAAHL CC[C@@H](CCCc1c([O-])nc(N)[n-]c1=O)C(=O)[O-] ZINC000039438671 348230074 /nfs/dbraw/zinc/23/00/74/348230074.db2.gz AVTNFXVHJKXNSU-LURJTMIESA-N -3 3 255.274 0.904 50 0 CCAAHL O=C([O-])CCC[C@]1(c2ccccc2)NC(=O)[N-]C1=O ZINC000071772426 348910699 /nfs/dbraw/zinc/91/06/99/348910699.db2.gz UXTUBEHYQUEZBG-CYBMUJFWSA-N -2 3 262.265 0.976 50 0 CCAAHL COc1cc(Nc2cnnc(=O)[n-]2)c(C(=O)[O-])cc1OC ZINC000011991004 388777519 /nfs/dbraw/zinc/77/75/19/388777519.db2.gz LYJHFIKNRCGMFJ-UHFFFAOYSA-N -2 3 292.251 0.624 50 0 CCAAHL O=C([O-])C1CCN(C(=O)c2ccc3n[n-]nc3c2)CC1 ZINC000037433261 173203994 /nfs/dbraw/zinc/20/39/94/173203994.db2.gz LKUMSSJVJLTUQY-UHFFFAOYSA-N -2 3 274.280 0.895 50 0 CCAAHL N=C1c2ccccc2CN1c1c(=O)[n-]c(=O)[nH]c1C(=O)[O-] ZINC000010024746 303232870 /nfs/dbraw/zinc/23/28/70/303232870.db2.gz OZWJDRUMMDACIT-UHFFFAOYSA-N -2 3 286.247 0.107 50 0 CCAAHL O=C([O-])c1nonc1[N-]Cn1nnc2ccccc21 ZINC000000078304 347937990 /nfs/dbraw/zinc/93/79/90/347937990.db2.gz LRXNZWNYMRPIQT-UHFFFAOYSA-N -2 3 260.213 0.582 50 0 CCAAHL [NH3+][C@](CCCP(=O)([O-])[O-])(Cc1ccccc1)C(=O)[O-] ZINC000002139831 347965341 /nfs/dbraw/zinc/96/53/41/347965341.db2.gz INNSNCKMMLGBAD-GFCCVEGCSA-N -2 3 287.252 0.969 50 0 biogenic CCAAHL CS(=O)(=O)[N-]c1ccccc1NC(=O)[C@@H]1C[C@@H]1C(=O)[O-] ZINC000037796074 348204678 /nfs/dbraw/zinc/20/46/78/348204678.db2.gz SOVBJVSWNNZETK-SFYZADRCSA-N -2 3 298.320 0.717 50 0 CCAAHL O=C([O-])CC1CN(C(=O)c2cccc(-c3nnn[n-]3)c2)C1 ZINC000081738929 349280916 /nfs/dbraw/zinc/28/09/16/349280916.db2.gz ZNHIDKWFTLUZOA-UHFFFAOYSA-N -2 3 287.279 0.413 50 0 CCAAHL O=C([O-])CC1CN(C(=O)c2cccc(-c3nn[n-]n3)c2)C1 ZINC000081738929 349280921 /nfs/dbraw/zinc/28/09/21/349280921.db2.gz ZNHIDKWFTLUZOA-UHFFFAOYSA-N -2 3 287.279 0.413 50 0 CCAAHL CCCc1c([O-])nc(SCCC(=O)[O-])[n-]c1=O ZINC000020101466 388794175 /nfs/dbraw/zinc/79/41/75/388794175.db2.gz RVEPOSJGHSIXBW-UHFFFAOYSA-N -3 3 258.299 0.995 50 0 CCAAHL O=C([O-])[C@H]1CCCN1C(=O)c1ccc2n[n-]nc2c1 ZINC000037435451 173206682 /nfs/dbraw/zinc/20/66/82/173206682.db2.gz WRSGXPIZEUMBGG-SNVBAGLBSA-N -2 3 260.253 0.647 50 0 CCAAHL O=c1[n-]c(=O)c(S(=O)(=O)[N-]c2ccccc2F)c[nH]1 ZINC000004479994 347995534 /nfs/dbraw/zinc/99/55/34/347995534.db2.gz JWKJQZFMXOOCPG-UHFFFAOYSA-N -2 3 285.256 0.003 50 0 CCAAHL Cc1cc(=O)[n-]c(CCNC(=O)c2cccc(F)c2[O-])n1 ZINC000223725419 351989237 /nfs/dbraw/zinc/98/92/37/351989237.db2.gz YQSOHVYEAXIUAY-UHFFFAOYSA-N -2 3 291.282 0.896 50 0 CCAAHL O=C([O-])c1ccc(NNc2nc([O-])cc(=O)[n-]2)cc1 ZINC000051331102 388926179 /nfs/dbraw/zinc/92/61/79/388926179.db2.gz QHOMDKQBBXUBLG-UHFFFAOYSA-N -3 3 262.225 0.544 50 0 CCAAHL O=C([O-])c1nccnc1C(=O)[N-]c1noc2ncccc12 ZINC000071289063 304284049 /nfs/dbraw/zinc/28/40/49/304284049.db2.gz VLJCGSXLEOLKNP-UHFFFAOYSA-N -2 3 285.219 0.963 50 0 CCAAHL CCc1c([O-])nc(SCC(=O)N(CC)CC)[n-]c1=O ZINC000009183628 170365364 /nfs/dbraw/zinc/36/53/64/170365364.db2.gz KJEMJLFTRBZNSP-UHFFFAOYSA-N -2 3 285.369 0.998 50 0 CCAAHL COC(=O)c1c[n-]nc1NC(=O)[C@H]1[C@H](C(=O)[O-])C1(C)C ZINC000071282007 176108869 /nfs/dbraw/zinc/10/88/69/176108869.db2.gz RCXCXGBANDXQCK-RNFRBKRXSA-N -2 3 281.268 0.492 50 0 CCAAHL COCc1nc(NC(=O)[C@@H]2[C@@H](C(=O)[O-])C2(C)C)n[n-]1 ZINC000071286892 176110061 /nfs/dbraw/zinc/11/00/61/176110061.db2.gz RZGLBRJXPNFECB-BQBZGAKWSA-N -2 3 268.273 0.246 50 0 CCAAHL O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]C2CC2)c1 ZINC000012997613 348024892 /nfs/dbraw/zinc/02/48/92/348024892.db2.gz NHDVPJCXYONAJB-UHFFFAOYSA-N -2 3 259.258 0.965 50 0 CCAAHL CO[C@]1(C(F)(F)F)[N-]C(=O)/C(=C/C(=O)[O-])S1 ZINC000031773313 348127920 /nfs/dbraw/zinc/12/79/20/348127920.db2.gz RIMKXXZGQHQTGG-XDVGHUOJSA-N -2 3 257.189 0.680 50 0 CCAAHL Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C(=O)[O-])C(C)C ZINC000011755503 388774297 /nfs/dbraw/zinc/77/42/97/388774297.db2.gz SOFOIXZQMBNXJO-MRVPVSSYSA-N -2 3 276.314 0.679 50 0 CCAAHL CC[C@@H](Sc1nc2c(cnn2CCO)c(=O)[n-]1)C(=O)[O-] ZINC000007418237 170283919 /nfs/dbraw/zinc/28/39/19/170283919.db2.gz RPFBDOLIUDHKGF-SSDOTTSWSA-N -2 3 298.324 0.067 50 0 CCAAHL O=c1[n-]c(=O)c(S(=O)(=O)[N-]C2CCCCC2)c[nH]1 ZINC000033327114 348145563 /nfs/dbraw/zinc/14/55/63/348145563.db2.gz NNBURCJPIPZLGE-UHFFFAOYSA-N -2 3 273.314 0.087 50 0 CCAAHL O=C([O-])[C@H]1CCCN1C(=O)c1nnc2ccccc2c1[O-] ZINC000238088286 304186872 /nfs/dbraw/zinc/18/68/72/304186872.db2.gz IHCZUTYGVMZWCX-SNVBAGLBSA-N -2 3 287.275 0.612 50 0 CCAAHL O=c1ccc2cc(OS(=O)(=O)[O-])c([O-])cc2o1 ZINC000022016639 304818186 /nfs/dbraw/zinc/81/81/86/304818186.db2.gz XZTWKBUEJUJJPR-UHFFFAOYSA-N -2 3 258.207 0.680 50 0 CCAAHL [NH3+][C@@H](Cc1ccc(CP(=O)([O-])[O-])cc1)C(=O)[O-] ZINC000001550959 347956373 /nfs/dbraw/zinc/95/63/73/347956373.db2.gz SAQLLHDEEMZENJ-VIFPVBQESA-N -2 3 259.198 0.319 50 0 biogenic,in-vitro CCAAHL CC(C)[C@H]([N-]S(=O)(=O)c1cccc2nonc21)C(=O)[O-] ZINC000006669887 170224574 /nfs/dbraw/zinc/22/45/74/170224574.db2.gz RBMOOHNRKUILGP-VIFPVBQESA-N -2 3 299.308 0.610 50 0 CCAAHL O=C([O-])[C@]1(NC(=O)c2ccc3n[n-]nc3c2)CCSC1 ZINC000043509563 175059991 /nfs/dbraw/zinc/05/99/91/175059991.db2.gz MGJDYJPXNMVUAO-LBPRGKRZSA-N -2 3 292.320 0.648 50 0 CCAAHL CO[C@@]1(C(F)(F)F)[N-]C(=O)/C(=C/C(=O)[O-])S1 ZINC000031773311 294113615 /nfs/dbraw/zinc/11/36/15/294113615.db2.gz RIMKXXZGQHQTGG-SKRYNEFJSA-N -2 3 257.189 0.680 50 0 CCAAHL C[C@H](NS(=O)(=O)C=C([O-])c1ccccc1)C(=O)[O-] ZINC000725376733 811346990 /nfs/dbraw/zinc/34/69/90/811346990.db2.gz YFEKXOYMVCHOAK-QMMMGPOBSA-N -2 3 271.294 0.262 50 0 CCAAHL O=C([O-])[C@H]1CC(=O)N([N-]C(=O)c2ccccc2F)C1 ZINC000585122793 359250619 /nfs/dbraw/zinc/25/06/19/359250619.db2.gz JYZLVESLVBPXCX-ZETCQYMHSA-N -2 3 266.228 0.404 50 0 CCAAHL O=C([O-])c1ccc(-c2nnn[n-]2)cc1-n1cccn1 ZINC000014987740 304230975 /nfs/dbraw/zinc/23/09/75/304230975.db2.gz BZWGNIUWDXOSAB-UHFFFAOYSA-N -2 3 256.225 0.751 50 0 CCAAHL O=C([O-])c1ccc(-c2nn[n-]n2)cc1-n1cccn1 ZINC000014987740 304230977 /nfs/dbraw/zinc/23/09/77/304230977.db2.gz BZWGNIUWDXOSAB-UHFFFAOYSA-N -2 3 256.225 0.751 50 0 CCAAHL CCOC(=O)c1c[n-]nc1NC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C ZINC000071279604 285971538 /nfs/dbraw/zinc/97/15/38/285971538.db2.gz HNAVBDHTSDKGNH-SFYZADRCSA-N -2 3 295.295 0.882 50 0 CCAAHL O=C([O-])c1n[n-]c(N2C(=O)c3ccccc3C2=O)n1 ZINC000000209029 649919832 /nfs/dbraw/zinc/91/98/32/649919832.db2.gz QTYSRGBUEJYGIQ-UHFFFAOYSA-N -2 3 258.193 0.304 50 0 CCAAHL Cc1nc2c(c(=O)[n-]1)CCN(C(=O)c1ncccc1[O-])C2 ZINC000072129239 631092008 /nfs/dbraw/zinc/09/20/08/631092008.db2.gz JDAXFSDEPMXDFO-UHFFFAOYSA-N -2 3 286.291 0.377 50 0 CCAAHL Nc1cc(=O)[n-]c(SCC(=O)c2ccc([O-])cc2O)n1 ZINC000009056646 170362646 /nfs/dbraw/zinc/36/26/46/170362646.db2.gz JUPIHHKZNMFWGC-UHFFFAOYSA-N -2 3 293.304 0.738 50 0 CCAAHL C[C@@H](NS(=O)(=O)C=C([O-])c1ccccc1)C(=O)[O-] ZINC000725376731 811346226 /nfs/dbraw/zinc/34/62/26/811346226.db2.gz YFEKXOYMVCHOAK-MRVPVSSYSA-N -2 3 271.294 0.262 50 0 CCAAHL O=C([O-])[C@H]1CC=CC[C@@H]1C(=O)[N-]C1=NCCS1 ZINC000005382643 304175724 /nfs/dbraw/zinc/17/57/24/304175724.db2.gz CJKOPVFPYNCVSE-YUMQZZPRSA-N -2 3 254.311 0.872 50 0 CCAAHL O=C([O-])c1cnc(N2CCC[C@H](c3nnn[n-]3)C2)cn1 ZINC000521398359 545101418 /nfs/dbraw/zinc/10/14/18/545101418.db2.gz AKVOASHENJKZGZ-ZETCQYMHSA-N -2 3 275.272 0.072 50 0 CCAAHL O=C([O-])c1cnc(N2CCC[C@H](c3nn[n-]n3)C2)cn1 ZINC000521398359 545101419 /nfs/dbraw/zinc/10/14/19/545101419.db2.gz AKVOASHENJKZGZ-ZETCQYMHSA-N -2 3 275.272 0.072 50 0 CCAAHL O=P([O-])([O-])C(O)(c1ccccc1)P(=O)([O-])[O-] ZINC000027732021 647528449 /nfs/dbraw/zinc/52/84/49/647528449.db2.gz ZCOMURCDMLBWOR-UHFFFAOYSA-N -4 3 268.098 0.145 50 0 CCAAHL CCOC(=O)c1ccc(Cc2c([O-])nc(N)[n-]c2=O)cc1 ZINC000019892762 348072874 /nfs/dbraw/zinc/07/28/74/348072874.db2.gz HPJYZSXIXLGHTC-UHFFFAOYSA-N -2 3 289.291 0.825 50 0 CCAAHL CCCCNC(=O)CCCCc1c([O-])nc(N)[n-]c1=O ZINC000019892766 348073341 /nfs/dbraw/zinc/07/33/41/348073341.db2.gz SXTYCFPPCVQWNI-UHFFFAOYSA-N -2 3 282.344 0.687 50 0 CCAAHL C[C@@H](C(=O)[O-])N(C)CC(=O)N=c1cc[n-]n1[C@@H](C)C1CC1 ZINC000606442760 363286215 /nfs/dbraw/zinc/28/62/15/363286215.db2.gz GEDWIIRLMFCABX-UWVGGRQHSA-N -2 3 294.355 0.619 50 0 CCAAHL Cc1nc(S(=O)(=O)[N-]C2(CC(=O)[O-])CCC2)cn1C ZINC000094291278 349565859 /nfs/dbraw/zinc/56/58/59/349565859.db2.gz RXUGUUIQHXBSQM-UHFFFAOYSA-N -2 3 287.341 0.404 50 0 CCAAHL CCN(CC)C(=S)Sc1c([O-])[nH]c(=O)[n-]c1=O ZINC000001645561 347958652 /nfs/dbraw/zinc/95/86/52/347958652.db2.gz ZMIXTWOFJGXDND-UHFFFAOYSA-N -2 3 275.355 0.081 50 0 CCAAHL O=C([O-])CCCCCCN(CC(=O)[O-])CC(=O)[O-] ZINC000004811653 170021048 /nfs/dbraw/zinc/02/10/48/170021048.db2.gz SNSQVJSPADLUIK-UHFFFAOYSA-N -3 3 261.274 0.493 50 0 CCAAHL CS(=O)(=O)[N-]c1ccccc1NC(=O)[C@@H]1C[C@H]1C(=O)[O-] ZINC000037796076 173730571 /nfs/dbraw/zinc/73/05/71/173730571.db2.gz SOVBJVSWNNZETK-HTQZYQBOSA-N -2 3 298.320 0.717 50 0 CCAAHL CCOC(=O)c1c[n-]nc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])C1(C)C ZINC000071279603 176107975 /nfs/dbraw/zinc/10/79/75/176107975.db2.gz HNAVBDHTSDKGNH-YUMQZZPRSA-N -2 3 295.295 0.882 50 0 CCAAHL CC(=O)Nc1c([O-])[n-]c(=S)n(-c2ccccc2)c1=O ZINC000018093920 277055511 /nfs/dbraw/zinc/05/55/11/277055511.db2.gz FGJKWGVMILOKTD-VIFPVBQESA-N -2 3 277.305 0.350 50 0 CCAAHL CC(C)n1cnc(S(=O)(=O)[N-][C@H](C)C(=O)[O-])c1 ZINC000261688848 137015607 /nfs/dbraw/zinc/01/56/07/137015607.db2.gz MSTKYOCCPQGPRN-SSDOTTSWSA-N -2 3 261.303 0.215 50 0 CCAAHL COc1ccc(C(C)=O)cc1Cc1c([O-])nc(N)[n-]c1=O ZINC000018032925 348056208 /nfs/dbraw/zinc/05/62/08/348056208.db2.gz LGENMLRLGNUBLB-UHFFFAOYSA-N -2 3 289.291 0.860 50 0 CCAAHL CS(=O)(=O)[N-]c1ccccc1NC(=O)[C@H]1C[C@H]1C(=O)[O-] ZINC000037796077 348204601 /nfs/dbraw/zinc/20/46/01/348204601.db2.gz SOVBJVSWNNZETK-JGVFFNPUSA-N -2 3 298.320 0.717 50 0 CCAAHL C[C@]1(C(=O)[O-])CCN(C(=O)c2ccc3n[n-]nc3c2)C1 ZINC000062913781 348672870 /nfs/dbraw/zinc/67/28/70/348672870.db2.gz NRKNIPPLVXUZMD-ZDUSSCGKSA-N -2 3 274.280 0.895 50 0 CCAAHL C[C@@](O)(C[N-]S(=O)(=O)c1cc(F)cc(F)c1)C(=O)[O-] ZINC000090276800 349431189 /nfs/dbraw/zinc/43/11/89/349431189.db2.gz LJAJFKILYIAPLR-SNVBAGLBSA-N -2 3 295.263 0.079 50 0 CCAAHL CCC[C@@]1(C(=O)[O-])CCCN(C(=O)c2cnc[n-]c2=O)C1 ZINC000091736197 180243102 /nfs/dbraw/zinc/24/31/02/180243102.db2.gz SZZHEYWWERLEFJ-CQSZACIVSA-N -2 3 293.323 0.877 50 0 CCAAHL COc1ccc(C(=O)N2CC[C@@](OC)(C(=O)[O-])C2)c([O-])c1 ZINC000630255968 370026549 /nfs/dbraw/zinc/02/65/49/370026549.db2.gz NZDHUMJUNUYPQO-AWEZNQCLSA-N -2 3 295.291 0.717 50 0 CCAAHL Nc1nc([O-])c(Cc2ccccc2C(=O)[O-])s1 ZINC000096306113 389058877 /nfs/dbraw/zinc/05/88/77/389058877.db2.gz CGVSQNMFHKRENQ-MRVPVSSYSA-N -2 3 250.279 0.884 50 0 CCAAHL O=C([O-])c1nn2c([n-]1)nc(-c1ccccc1)cc2=O ZINC000006315796 304283218 /nfs/dbraw/zinc/28/32/18/304283218.db2.gz NRMOOPDXYOLKQV-UHFFFAOYSA-N -2 3 256.221 0.783 50 0 CCAAHL COC(=O)c1c[n-]nc1NC(=O)[C@@H]1[C@@H](C(=O)[O-])C1(C)C ZINC000071282008 176108548 /nfs/dbraw/zinc/10/85/48/176108548.db2.gz RCXCXGBANDXQCK-BQBZGAKWSA-N -2 3 281.268 0.492 50 0 CCAAHL O=C([N-]C1CC1)C(F)(F)C(F)(F)C(=O)[N-]C1CC1 ZINC000002843023 260010299 /nfs/dbraw/zinc/01/02/99/260010299.db2.gz UPMUMYKLRJDKTR-UHFFFAOYSA-N -2 3 268.210 0.814 50 0 CCAAHL CC(=O)Nc1c([O-])[n-]c(=S)n(-c2ccccc2)c1=O ZINC000018093918 277042569 /nfs/dbraw/zinc/04/25/69/277042569.db2.gz FGJKWGVMILOKTD-SECBINFHSA-N -2 3 277.305 0.350 50 0 CCAAHL O=C([O-])C[C@H]1COCCN1C(=O)Cc1ccc([O-])c(F)c1 ZINC000072409118 638731692 /nfs/dbraw/zinc/73/16/92/638731692.db2.gz NYPRAPNDUSOCJG-JTQLQIEISA-N -2 3 297.282 0.776 50 0 CCAAHL Cn1c(=O)c2c([O-])cc(=O)[n-]c2n(-c2ccccc2)c1=O ZINC000008578841 348013078 /nfs/dbraw/zinc/01/30/78/348013078.db2.gz QEBPYBNSHXLFJK-UHFFFAOYSA-N -2 3 285.259 0.083 50 0 CCAAHL Cc1[n-]n(-c2nc3c(c(=O)[n-]2)CCCC3)c(=O)c1CCO ZINC000018143324 348056232 /nfs/dbraw/zinc/05/62/32/348056232.db2.gz DPPVFBIVCROWRM-UHFFFAOYSA-N -2 3 290.323 0.383 50 0 CCAAHL O=c1c2c([n-]n1-c1nc3c(c(=O)[n-]1)CCC3)CCCC2 ZINC000019797257 388793894 /nfs/dbraw/zinc/79/38/94/388793894.db2.gz VMNNJQQRLSWBRZ-UHFFFAOYSA-N -2 3 272.308 0.616 50 0 CCAAHL O=C([O-])/C=C/C(=O)Nc1cc(CC(=O)[O-])ccc1[O-] ZINC000005762721 170138428 /nfs/dbraw/zinc/13/84/28/170138428.db2.gz BYFYRFAXGRRVPQ-ONEGZZNKSA-N -3 3 265.221 0.599 50 0 CCAAHL CC[NH+](CC)C[C@H](CP(=O)([O-])[O-])P(=O)([O-])[O-] ZINC000003117576 347978412 /nfs/dbraw/zinc/97/84/12/347978412.db2.gz WMSYKJURZITNIY-SSDOTTSWSA-N -3 3 275.178 0.052 50 0 CCAAHL O=C([O-])c1cnc(N2CCC[C@@H](c3nnn[n-]3)C2)cn1 ZINC000521398358 566977793 /nfs/dbraw/zinc/97/77/93/566977793.db2.gz AKVOASHENJKZGZ-SSDOTTSWSA-N -2 3 275.272 0.072 50 0 CCAAHL O=C([O-])c1cnc(N2CCC[C@@H](c3nn[n-]n3)C2)cn1 ZINC000521398358 566977799 /nfs/dbraw/zinc/97/77/99/566977799.db2.gz AKVOASHENJKZGZ-SSDOTTSWSA-N -2 3 275.272 0.072 50 0 CCAAHL CN1CCN(C(=O)c2cccc([O-])c2)C[C@H]1C(=O)[O-] ZINC000067605848 348778817 /nfs/dbraw/zinc/77/88/17/348778817.db2.gz BFMHVCBRMZFTRP-NSHDSACASA-N -2 3 264.281 0.233 50 0 CCAAHL Cc1cc(C(=O)N[C@@H](C)c2nc(=O)[n-][nH]2)ccc1[O-] ZINC000216315113 351940852 /nfs/dbraw/zinc/94/08/52/351940852.db2.gz JVMBJPLTTXYFMV-ZETCQYMHSA-N -2 3 262.269 0.603 50 0 CCAAHL COc1ccc(C(=O)N2CC[C@](OC)(C(=O)[O-])C2)c([O-])c1 ZINC000630255969 370026454 /nfs/dbraw/zinc/02/64/54/370026454.db2.gz NZDHUMJUNUYPQO-CQSZACIVSA-N -2 3 295.291 0.717 50 0 CCAAHL [NH3+][C@](CCP(=O)([O-])[O-])(Cc1ccccc1)C(=O)[O-] ZINC000020112462 388794942 /nfs/dbraw/zinc/79/49/42/388794942.db2.gz ISDPXZKXSZVIEF-LLVKDONJSA-N -2 3 273.225 0.579 50 0 biogenic CCAAHL Cc1c([O-])nc(CCNC(=O)C2C(C)(C)C2(C)C)[n-]c1=O ZINC000101878421 397404561 /nfs/dbraw/zinc/40/45/61/397404561.db2.gz QQZAUNVEEDGPSF-UHFFFAOYSA-N -2 3 293.367 0.866 50 0 CCAAHL CCCCN(CP(=O)([O-])[O-])CP(=O)([O-])[O-] ZINC000003075226 347976837 /nfs/dbraw/zinc/97/68/37/347976837.db2.gz VXYOTIXPEUMUSS-UHFFFAOYSA-N -4 3 261.151 0.359 50 0 biogenic CCAAHL O=C1O[C@@H](c2c(=O)[n-]c(=O)[nH]c2[O-])c2ccccc21 ZINC000006719687 348005569 /nfs/dbraw/zinc/00/55/69/348005569.db2.gz SRKBBFPGFYCRJA-MRVPVSSYSA-N -2 3 260.205 0.029 50 0 CCAAHL O=C([O-])CCCCNC(=O)c1ccc2n[n-]nc2c1 ZINC000070199765 348879208 /nfs/dbraw/zinc/87/92/08/348879208.db2.gz GNVDXPHEPITNEX-UHFFFAOYSA-N -2 3 262.269 0.943 50 0 CCAAHL O=C([O-])CCSc1[n-]c(=O)nc2[n-]c(=O)[nH]c21 ZINC000006620309 170219271 /nfs/dbraw/zinc/21/92/71/170219271.db2.gz YHVRCZUMYJDXNB-UHFFFAOYSA-N -3 3 256.243 0.331 50 0 CCAAHL O=C([O-])CCSc1[n-]c(=O)nc2[nH]c(=O)[nH]c21 ZINC000006620309 170219273 /nfs/dbraw/zinc/21/92/73/170219273.db2.gz YHVRCZUMYJDXNB-UHFFFAOYSA-N -2 3 256.243 0.331 50 0 CCAAHL CC[C@H](Sc1nc2c(cnn2CCO)c(=O)[n-]1)C(=O)[O-] ZINC000007418233 170283667 /nfs/dbraw/zinc/28/36/67/170283667.db2.gz RPFBDOLIUDHKGF-ZETCQYMHSA-N -2 3 298.324 0.067 50 0 CCAAHL O=c1ccc(=O)n(Cc2nc(Cc3ccccc3)n[n-]2)[n-]1 ZINC000065382717 348712993 /nfs/dbraw/zinc/71/29/93/348712993.db2.gz NUGFAJOJKOZNCY-UHFFFAOYSA-N -2 3 283.291 0.294 50 0 CCAAHL Cc1noc(C)c1S(=O)(=O)[N-]CCCC(=O)[O-] ZINC000011892053 388776057 /nfs/dbraw/zinc/77/60/57/388776057.db2.gz QUMIWWITFZMBMC-UHFFFAOYSA-N -2 3 262.287 0.435 50 0 CCAAHL CCOC(=O)c1c(C)nc(=O)[n-]c1SCC(=O)[O-] ZINC000005251653 170079912 /nfs/dbraw/zinc/07/99/12/170079912.db2.gz CIBDIJPBIZNBNL-UHFFFAOYSA-N -2 3 272.282 0.432 50 0 CCAAHL