smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc([N-]S(=O)(=O)c2ccccc2)cc(Br)c1[O-] ZINC000000065383 452495845 /nfs/dbraw/zinc/49/58/45/452495845.db2.gz IZEPIYQQKNONMG-UHFFFAOYSA-N -1 3 342.214 3.264 50 10 EGCAHM Cc1cc([N-]S(=O)(=O)c2ccccc2)cc(Br)c1O ZINC000000065383 452495850 /nfs/dbraw/zinc/49/58/50/452495850.db2.gz IZEPIYQQKNONMG-UHFFFAOYSA-N -1 3 342.214 3.264 50 10 EGCAHM COc1ccc([C@@H]2CC(c3ccc(OC)cc3[O-])=NN2C(C)=O)cc1 ZINC000000538855 452618194 /nfs/dbraw/zinc/61/81/94/452618194.db2.gz HCJQIPFVSXHCST-SFHVURJKSA-N -1 3 340.379 3.107 50 10 EGCAHM O=C1N=C(N2CCc3ccccc3C2)S/C1=C\c1ccc([O-])cc1 ZINC000000039285 452495962 /nfs/dbraw/zinc/49/59/62/452495962.db2.gz QICNHAKVGSJKIJ-BOPFTXTBSA-N -1 3 336.416 3.421 50 10 EGCAHM CCC(CC)C1=NN2C(=NC(=O)/C(=C/c3ccc([O-])cc3)C2=N)S1 ZINC000004001153 452790743 /nfs/dbraw/zinc/79/07/43/452790743.db2.gz CLFNQDNNQMDVQA-WVXZETEUSA-N -1 3 342.424 3.448 50 10 EGCAHM COc1ccc([C@@H]2CC(c3ccccc3[O-])=NN2C(C)=O)c(OC)c1 ZINC000038493608 202139027 /nfs/dbraw/zinc/13/90/27/202139027.db2.gz JEVHCNDRWVVDEM-KRWDZBQOSA-N -1 3 340.379 3.107 50 10 EGCAHM COc1ccc(-c2cc(=O)oc3c2ccc([O-])c3CN(C)C)cc1 ZINC000000489310 286263507 /nfs/dbraw/zinc/26/35/07/286263507.db2.gz SYQNMKJNHOOKKQ-UHFFFAOYSA-N -1 3 325.364 3.236 50 10 biogenic EGCAHM O=c1oc2c(ccc([O-])c2CNCc2cccnc2)c2c1CCCC2 ZINC000005352956 452862418 /nfs/dbraw/zinc/86/24/18/452862418.db2.gz NMKOVBDYYOIYNE-UHFFFAOYSA-N -1 3 336.391 3.062 50 10 EGCAHM [O-]c1ccc(F)cc1C1=NN[C@H](c2cc(Cl)cc3c2OCOC3)C1 ZINC000000311789 452560515 /nfs/dbraw/zinc/56/05/15/452560515.db2.gz NBAOMQAWXLLMCX-HNNXBMFYSA-N -1 3 348.761 3.490 50 10 EGCAHM Cc1c(NCc2cc(Cl)ccc2[O-])c(=O)n(-c2ccccc2)n1C ZINC000000547929 452619614 /nfs/dbraw/zinc/61/96/14/452619614.db2.gz AYZMROZHTRVBCA-UHFFFAOYSA-N -1 3 343.814 3.456 50 10 EGCAHM COc1ccc(-c2cc3ccc([O-])c(CN(C)C)c3oc2=O)cc1 ZINC000001317654 452653909 /nfs/dbraw/zinc/65/39/09/452653909.db2.gz KZCBOUHIFTXFEF-UHFFFAOYSA-N -1 3 325.364 3.236 50 10 biogenic EGCAHM O=c1oc2c(ccc([O-])c2CNCc2ccccn2)c2ccccc12 ZINC000005354442 452863793 /nfs/dbraw/zinc/86/37/93/452863793.db2.gz JKDFJWRAHKTZLP-UHFFFAOYSA-N -1 3 332.359 3.337 50 10 EGCAHM Cc1[n-]n(-c2nc3ccccc3[nH]2)c(=O)c1C=Nc1ccc(F)cc1 ZINC000100429164 454465767 /nfs/dbraw/zinc/46/57/67/454465767.db2.gz UUPBXDYIDJHFDJ-GXDHUFHOSA-N -1 3 335.342 3.421 50 10 EGCAHM CC1=NN(c2nc3ccccc3[n-]2)C(=O)C1=CNc1ccc(F)cc1 ZINC000100429164 454465773 /nfs/dbraw/zinc/46/57/73/454465773.db2.gz UUPBXDYIDJHFDJ-GXDHUFHOSA-N -1 3 335.342 3.421 50 10 EGCAHM CC(=O)N[C@@H](c1ccc(N(C)C)cc1)c1ccc2cccnc2c1[O-] ZINC000000270220 201456630 /nfs/dbraw/zinc/45/66/30/201456630.db2.gz ZURFVLHJCDOQBK-SFHVURJKSA-N -1 3 335.407 3.232 50 10 EGCAHM C=C1[N-]S(=O)(=O)N=C(C)C1=NNc1ccc2c(c1)CCC(C)(C)O2 ZINC000102478594 454505780 /nfs/dbraw/zinc/50/57/80/454505780.db2.gz PGLYOGCLEFSZTR-ISLYRVAYSA-N -1 3 348.428 3.414 50 10 EGCAHM [O-]c1ccc2occ([C@H](O)c3ccccc3)c2c1CN1CCOCC1 ZINC000019339061 202003998 /nfs/dbraw/zinc/00/39/98/202003998.db2.gz VCCKRONQOSFEHM-HXUWFJFHSA-N -1 3 339.391 3.052 50 10 EGCAHM O=S(=O)([N-]Cc1ccc(N2CCCCC2)cc1)c1cccs1 ZINC000049740500 132431551 /nfs/dbraw/zinc/43/15/51/132431551.db2.gz IMQQIKSFFAMFIL-UHFFFAOYSA-N -1 3 336.482 3.217 50 10 EGCAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(O)c([C@@H]3CCCC3=O)c2)cc1 ZINC000005214456 452847856 /nfs/dbraw/zinc/84/78/56/452847856.db2.gz BUZHMYYNMRXSBL-HNNXBMFYSA-N -1 3 345.420 3.338 50 10 EGCAHM COC(=O)c1c(C)sc([C@@H](O)C(=O)c2ccc(Cl)cc2)c1[O-] ZINC000006667793 452967479 /nfs/dbraw/zinc/96/74/79/452967479.db2.gz DCIGUBPRPOQFEO-ZDUSSCGKSA-N -1 3 340.784 3.118 50 10 EGCAHM CC1=C[C@H](OC(C)(C)C)[C@H]2C(=O)c3c([O-])ccc(O)c3C(=O)[C@H]2C1 ZINC000252427928 455804133 /nfs/dbraw/zinc/80/41/33/455804133.db2.gz KQBFSZVDTUWIAF-BPNCWPANSA-N -1 3 330.380 3.243 50 10 EGCAHM CC1=C[C@H](OC(C)(C)C)[C@H]2C(=O)c3c(O)ccc([O-])c3C(=O)[C@H]2C1 ZINC000252427928 455804135 /nfs/dbraw/zinc/80/41/35/455804135.db2.gz KQBFSZVDTUWIAF-BPNCWPANSA-N -1 3 330.380 3.243 50 10 EGCAHM CC1=C[C@@H](OC(C)(C)C)[C@H]2C(=O)c3c([O-])ccc(O)c3C(=O)[C@@H]2C1 ZINC000017778791 453637188 /nfs/dbraw/zinc/63/71/88/453637188.db2.gz KQBFSZVDTUWIAF-HONMWMINSA-N -1 3 330.380 3.243 50 10 EGCAHM CC1=C[C@@H](OC(C)(C)C)[C@H]2C(=O)c3c(O)ccc([O-])c3C(=O)[C@@H]2C1 ZINC000017778791 453637189 /nfs/dbraw/zinc/63/71/89/453637189.db2.gz KQBFSZVDTUWIAF-HONMWMINSA-N -1 3 330.380 3.243 50 10 EGCAHM CC1=C[C@H](OC(C)(C)C)[C@@H]2C(=O)c3c([O-])ccc(O)c3C(=O)[C@H]2C1 ZINC000252427929 455804196 /nfs/dbraw/zinc/80/41/96/455804196.db2.gz KQBFSZVDTUWIAF-LEWSCRJBSA-N -1 3 330.380 3.243 50 10 EGCAHM CC1=C[C@H](OC(C)(C)C)[C@@H]2C(=O)c3c(O)ccc([O-])c3C(=O)[C@H]2C1 ZINC000252427929 455804201 /nfs/dbraw/zinc/80/42/01/455804201.db2.gz KQBFSZVDTUWIAF-LEWSCRJBSA-N -1 3 330.380 3.243 50 10 EGCAHM COc1ccc(/N=c2\scc(-c3ccc(O)c(O)c3[O-])n2C)cc1 ZINC000101728884 219160223 /nfs/dbraw/zinc/16/02/23/219160223.db2.gz PLKISUNTRNEBIT-ZCXUNETKSA-N -1 3 344.392 3.111 50 10 EGCAHM COc1ccccc1[C@@H](NC(C)=O)c1c([O-])ccc2ccc(O)cc21 ZINC000000319174 452563936 /nfs/dbraw/zinc/56/39/36/452563936.db2.gz XPAPMGLCUGKXJM-HXUWFJFHSA-N -1 3 337.375 3.485 50 10 EGCAHM CCOC(=O)[C@H]1CCCCN1Cc1cc(Br)ccc1[O-] ZINC000016662996 453618396 /nfs/dbraw/zinc/61/83/96/453618396.db2.gz DPHRXGNOQFRPSU-CYBMUJFWSA-N -1 3 342.233 3.072 50 10 EGCAHM Cc1oc2ccc([O-])c(CN3CCOCC3)c2c1C(=O)OCC(C)C ZINC000019793995 212069257 /nfs/dbraw/zinc/06/92/57/212069257.db2.gz QQKXFOUOJHCLGF-UHFFFAOYSA-N -1 3 347.411 3.092 50 10 EGCAHM CC(=O)N[C@H](c1cccc([N+](=O)[O-])c1)c1ccc2cccnc2c1[O-] ZINC000000102562 452508572 /nfs/dbraw/zinc/50/85/72/452508572.db2.gz JBYQCHQCGWMKCN-MRXNPFEDSA-N -1 3 337.335 3.074 50 10 EGCAHM [O-]c1cc2c(cc1[C@@H](c1ccccc1Cl)N1CCOCC1)OCO2 ZINC000020720796 304845079 /nfs/dbraw/zinc/84/50/79/304845079.db2.gz XWAOYCUGAZVUTI-GOSISDBHSA-N -1 3 347.798 3.196 50 10 EGCAHM COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccccc1 ZINC000018222337 453648450 /nfs/dbraw/zinc/64/84/50/453648450.db2.gz LINRAJUOEYMHRS-RGEXLXHISA-N -1 3 349.390 3.338 50 10 EGCAHM [O-]c1ccc(Cl)cc1[C@H]1C[C@@H](c2ccc(F)cc2)n2nnnc2N1 ZINC000006669659 452966864 /nfs/dbraw/zinc/96/68/64/452966864.db2.gz IKFLIAGZJDIMMG-KGLIPLIRSA-N -1 3 345.765 3.318 50 10 EGCAHM O=C1c2ccc3nc(-c4ccncc4)[n-]c3c2C(=O)[C@@H]2C=CCC=C12 ZINC000219035612 547241742 /nfs/dbraw/zinc/24/17/42/547241742.db2.gz KSFIWHOAKHULIV-QWHCGFSZSA-N -1 3 327.343 3.362 50 10 EGCAHM COc1ccc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)cc1OC ZINC000100943029 219112259 /nfs/dbraw/zinc/11/22/59/219112259.db2.gz UORXJWAXSJWLBK-FOWTUZBSSA-N -1 3 337.379 3.422 50 10 EGCAHM [O-]c1ccc2occ([C@@H](O)c3ccccc3)c2c1CN1CCOCC1 ZINC000019339055 212018506 /nfs/dbraw/zinc/01/85/06/212018506.db2.gz VCCKRONQOSFEHM-FQEVSTJZSA-N -1 3 339.391 3.052 50 10 EGCAHM CN1CCC2(CC1)Oc1ccccc1[C@@H]1CC(c3ccccc3[O-])=NN12 ZINC000010213897 277036300 /nfs/dbraw/zinc/03/63/00/277036300.db2.gz MTSXDFSNLZCSJN-SFHVURJKSA-N -1 3 349.434 3.358 50 10 EGCAHM COc1ccc([C@H]2CC(c3ccccc3[O-])=NN2C(C)=O)cc1OC ZINC000000541959 452618240 /nfs/dbraw/zinc/61/82/40/452618240.db2.gz VOOIVILQOWPJQS-MRXNPFEDSA-N -1 3 340.379 3.107 50 10 EGCAHM CN(C)c1ccc(CNC(=O)c2c[n-]nc2-c2cccs2)cc1 ZINC000072329477 216154160 /nfs/dbraw/zinc/15/41/60/216154160.db2.gz BSEBBPDSOZRELU-UHFFFAOYSA-N -1 3 326.425 3.134 50 10 EGCAHM CN1CCN([C@H](c2cccs2)c2ccc3cccnc3c2[O-])CC1 ZINC000020507277 290055967 /nfs/dbraw/zinc/05/59/67/290055967.db2.gz LZYJKFBBEIHIIQ-SFHVURJKSA-N -1 3 339.464 3.339 50 10 EGCAHM Cc1csc(N2N=C(c3ccccc3[O-])C[C@]2(O)C(F)(F)F)n1 ZINC000004478275 210198347 /nfs/dbraw/zinc/19/83/47/210198347.db2.gz QWHXMEJHBDLSIA-ZDUSSCGKSA-N -1 3 343.330 3.022 50 10 EGCAHM COc1ccc(S(=O)(=O)[N-]c2ccc(O)cc2)c2ccccc12 ZINC000035685802 213046231 /nfs/dbraw/zinc/04/62/31/213046231.db2.gz BXWDRHQVLVLDGW-UHFFFAOYSA-N -1 3 329.377 3.355 50 10 EGCAHM CN(C)Cc1c([O-])ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc21 ZINC000000044663 282144131 /nfs/dbraw/zinc/14/41/31/282144131.db2.gz GUCZMOOMBNDAOP-UHFFFAOYSA-N -1 3 335.363 3.104 50 10 EGCAHM O=C1c2ccc3nc(-c4ccncc4)[n-]c3c2C(=O)[C@H]2C=CCC=C12 ZINC000219035378 547241863 /nfs/dbraw/zinc/24/18/63/547241863.db2.gz KSFIWHOAKHULIV-OLZOCXBDSA-N -1 3 327.343 3.362 50 10 EGCAHM COc1cccc(-c2ccc([O-])c(CN(C)Cc3cc(C)no3)c2)n1 ZINC000011913264 211268217 /nfs/dbraw/zinc/26/82/17/211268217.db2.gz CQSGOCBDFKBTQB-UHFFFAOYSA-N -1 3 339.395 3.391 50 10 EGCAHM [O-]c1ccc(Cl)cc1[C@@H]1C[C@@H](c2ccc(F)cc2)n2nnnc2N1 ZINC000006669661 296591274 /nfs/dbraw/zinc/59/12/74/296591274.db2.gz IKFLIAGZJDIMMG-KBPBESRZSA-N -1 3 345.765 3.318 50 10 EGCAHM CN1CCN([C@@H](c2cccs2)c2ccc3cccnc3c2[O-])CC1 ZINC000020507275 453666356 /nfs/dbraw/zinc/66/63/56/453666356.db2.gz LZYJKFBBEIHIIQ-GOSISDBHSA-N -1 3 339.464 3.339 50 10 EGCAHM [O-]c1cc2c(cc1[C@H](c1ccc(Cl)cc1)N1CCOCC1)OCO2 ZINC000020726978 453669040 /nfs/dbraw/zinc/66/90/40/453669040.db2.gz ZVYDMWFVIVJDTC-SFHVURJKSA-N -1 3 347.798 3.196 50 10 EGCAHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc2c(c1)OCCO2 ZINC000101410331 219126394 /nfs/dbraw/zinc/12/63/94/219126394.db2.gz IJRKBWXNBQGOET-FOWTUZBSSA-N -1 3 335.363 3.176 50 10 EGCAHM [O-]c1ccc(F)cc1C1=NN[C@@H](c2cc(Cl)cc3c2OCOC3)C1 ZINC000000311787 452560668 /nfs/dbraw/zinc/56/06/68/452560668.db2.gz NBAOMQAWXLLMCX-OAHLLOKOSA-N -1 3 348.761 3.490 50 10 EGCAHM CCN1C(=O)/C(=C/c2cc(Br)ccc2[O-])SC1=S ZINC000001188655 452646192 /nfs/dbraw/zinc/64/61/92/452646192.db2.gz MDYCAIXXSWVPDV-POHAHGRESA-N -1 3 344.255 3.376 50 10 EGCAHM C[NH+](C)Cc1c([O-])ccc(C(=O)COc2ccc(Cl)cc2)c1[O-] ZINC000025559213 453778048 /nfs/dbraw/zinc/77/80/48/453778048.db2.gz PMMMCUOBJPEWDH-UHFFFAOYSA-N -1 3 335.787 3.075 50 10 EGCAHM CCOC(=O)[C@@H]1CCCCN1Cc1cc(-c2cccnc2)ccc1[O-] ZINC000020541864 212145602 /nfs/dbraw/zinc/14/56/02/212145602.db2.gz HPWMVTYCEYQSGY-SFHVURJKSA-N -1 3 340.423 3.372 50 10 EGCAHM O=C1N=C(N2CCc3ccccc3C2)S/C1=C/c1ccc([O-])cc1 ZINC000015276387 296354973 /nfs/dbraw/zinc/35/49/73/296354973.db2.gz QICNHAKVGSJKIJ-GZTJUZNOSA-N -1 3 336.416 3.421 50 10 EGCAHM CC[NH+](CC)Cc1c([O-])ccc(C(=O)Cc2ccc(OC)cc2)c1[O-] ZINC000023135296 212353950 /nfs/dbraw/zinc/35/39/50/212353950.db2.gz JZUDWSGTXJCFEI-UHFFFAOYSA-N -1 3 343.423 3.374 50 10 EGCAHM CCCC12CN3CC(CCC)(CN(C1)C3c1ccccc1[O-])C2=O ZINC000019323933 212015091 /nfs/dbraw/zinc/01/50/91/212015091.db2.gz COWVOJYLTQZKSB-UHFFFAOYSA-N -1 3 328.456 3.178 50 10 EGCAHM COc1ccc([C@H]2CC(c3ccccc3[O-])=NN2C(C)=O)c(OC)c1 ZINC000038493609 213211380 /nfs/dbraw/zinc/21/13/80/213211380.db2.gz JEVHCNDRWVVDEM-QGZVFWFLSA-N -1 3 340.379 3.107 50 10 EGCAHM [O-]c1ccc(Cl)cc1C1=NN[C@@H](c2ccc3c(c2)OCCO3)C1 ZINC000001463794 452666000 /nfs/dbraw/zinc/66/60/00/452666000.db2.gz YCFLNCCUABHORO-CYBMUJFWSA-N -1 3 330.771 3.256 50 10 EGCAHM O=C(Nc1ccc([O-])c2c1C(=O)c1ccccc1C2=O)c1ccccc1 ZINC000004829913 452820022 /nfs/dbraw/zinc/82/00/22/452820022.db2.gz JTXHDKYIXSLUNZ-UHFFFAOYSA-N -1 3 343.338 3.420 50 10 EGCAHM COC(=O)c1c(C)sc([C@H](O)C(=O)c2ccc(Cl)cc2)c1[O-] ZINC000006667792 452967338 /nfs/dbraw/zinc/96/73/38/452967338.db2.gz DCIGUBPRPOQFEO-CYBMUJFWSA-N -1 3 340.784 3.118 50 10 EGCAHM [O-]c1cc2c(cc1[C@H](c1ccccc1Cl)N1CCOCC1)OCO2 ZINC000020720792 453668878 /nfs/dbraw/zinc/66/88/78/453668878.db2.gz XWAOYCUGAZVUTI-SFHVURJKSA-N -1 3 347.798 3.196 50 10 EGCAHM O=C1N=C2SC=C(c3ccccc3)N2C(=O)/C1=C\c1ccccc1[O-] ZINC000000522583 296355864 /nfs/dbraw/zinc/35/58/64/296355864.db2.gz DGUSZDPDIRFPKO-UVTDQMKNSA-N -1 3 348.383 3.246 50 10 EGCAHM CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1c([O-])ccc2ccccc21 ZINC000004899270 452826349 /nfs/dbraw/zinc/82/63/49/452826349.db2.gz JKXIPRSPSBTEGU-KRWDZBQOSA-N -1 3 340.379 3.079 50 10 EGCAHM CCC12CN3CC(C)(CN(C1)C3c1c([O-])ccc3ccccc31)C2=O ZINC000019323502 453656705 /nfs/dbraw/zinc/65/67/05/453656705.db2.gz FWYHSWWEJAATFT-UHFFFAOYSA-N -1 3 336.435 3.161 50 10 biogenic EGCAHM CC(=O)Nc1ccc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000100497964 454466136 /nfs/dbraw/zinc/46/61/36/454466136.db2.gz QVEQGXSILYWOOR-LDADJPATSA-N -1 3 334.379 3.364 50 10 EGCAHM COc1ccc(CN2CCN(C/C=C/c3ccccc3)CC2)c([O-])c1 ZINC000019634003 202015491 /nfs/dbraw/zinc/01/54/91/202015491.db2.gz NIRKRXPRDYRHNN-VMPITWQZSA-N -1 3 338.451 3.232 50 10 EGCAHM Cc1cccc(-c2nnc3n2N=C(c2ccc(O)c([O-])c2)CS3)c1 ZINC000000527242 452614836 /nfs/dbraw/zinc/61/48/36/452614836.db2.gz AZLGJKFLFXCUBE-UHFFFAOYSA-N -1 3 338.392 3.023 50 10 EGCAHM O=C(c1ccco1)N1CCN(Cc2c([O-])ccc3ccccc32)CC1 ZINC000019902824 212081506 /nfs/dbraw/zinc/08/15/06/212081506.db2.gz KWSZFBMMIUCATB-UHFFFAOYSA-N -1 3 336.391 3.096 50 10 EGCAHM CC1=C(C(=O)OC(C)C)[C@H](c2c([O-])ccc3ccccc32)NC(=O)N1 ZINC000000190168 201446737 /nfs/dbraw/zinc/44/67/37/201446737.db2.gz YBNPYPJBZINQFP-QGZVFWFLSA-N -1 3 340.379 3.125 50 10 EGCAHM CC1=C[C@H](OC(C)(C)C)[C@H]2C(=O)c3c([O-])ccc(O)c3C(=O)[C@@H]2C1 ZINC000102529986 204040927 /nfs/dbraw/zinc/04/09/27/204040927.db2.gz KQBFSZVDTUWIAF-SWHYSGLUSA-N -1 3 330.380 3.243 50 10 EGCAHM CC1=C[C@H](OC(C)(C)C)[C@H]2C(=O)c3c(O)ccc([O-])c3C(=O)[C@@H]2C1 ZINC000102529986 204040929 /nfs/dbraw/zinc/04/09/29/204040929.db2.gz KQBFSZVDTUWIAF-SWHYSGLUSA-N -1 3 330.380 3.243 50 10 EGCAHM CC1=NN(c2nc3ccccc3[n-]2)C(=O)/C1=C/c1ccc(N(C)C)cc1 ZINC000004818080 452819367 /nfs/dbraw/zinc/81/93/67/452819367.db2.gz YFWCAEVIGAIXBT-FOWTUZBSSA-N -1 3 345.406 3.435 50 10 EGCAHM COc1cccc(-c2ccc([O-])c(CN(C)Cc3ccon3)c2)n1 ZINC000020908291 202058394 /nfs/dbraw/zinc/05/83/94/202058394.db2.gz PASYCQNHMSSGIX-UHFFFAOYSA-N -1 3 325.368 3.083 50 10 EGCAHM CC(C)CC1=NN2C(=NC(=O)/C(=C\c3ccc([O-])cc3)C2=N)S1 ZINC000009434343 453253781 /nfs/dbraw/zinc/25/37/81/453253781.db2.gz RCQDZUDSTBAXDU-OTDRQLNTSA-N -1 3 328.397 3.057 50 10 EGCAHM CCOC(=O)[C@@H]1CCCCN1Cc1cc(Br)ccc1[O-] ZINC000016662993 453618373 /nfs/dbraw/zinc/61/83/73/453618373.db2.gz DPHRXGNOQFRPSU-ZDUSSCGKSA-N -1 3 342.233 3.072 50 10 EGCAHM CCCCC1=NN2C(=NC(=O)/C(=C\c3ccc([O-])cc3)C2=N)S1 ZINC000004725384 201614438 /nfs/dbraw/zinc/61/44/38/201614438.db2.gz UJNQIMFYTMXZSY-VOBDGNOHSA-N -1 3 328.397 3.202 50 10 EGCAHM [O-]c1ccc(Cl)cc1[C@@H]1C[C@H](c2ccc(F)cc2)n2nnnc2N1 ZINC000006669662 452966709 /nfs/dbraw/zinc/96/67/09/452966709.db2.gz IKFLIAGZJDIMMG-UONOGXRCSA-N -1 3 345.765 3.318 50 10 EGCAHM Cc1cc(C(=O)[N-]c2cccc3c2C(=O)c2ccccc2C3=O)on1 ZINC000012422532 453363063 /nfs/dbraw/zinc/36/30/63/453363063.db2.gz LEDQJNLTWYUFED-UHFFFAOYSA-N -1 3 332.315 3.011 50 10 EGCAHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1C(C)C ZINC000007361241 453064956 /nfs/dbraw/zinc/06/49/56/453064956.db2.gz PZLAUQXNRSPPFL-UHFFFAOYSA-N -1 3 349.408 3.348 50 10 EGCAHM CC1=C[C@@H](OC(C)(C)C)[C@@H]2C(=O)c3c([O-])ccc(O)c3C(=O)[C@@H]2C1 ZINC000102529992 219208751 /nfs/dbraw/zinc/20/87/51/219208751.db2.gz KQBFSZVDTUWIAF-LERXQTSPSA-N -1 3 330.380 3.243 50 10 EGCAHM CC1=C[C@@H](OC(C)(C)C)[C@@H]2C(=O)c3c(O)ccc([O-])c3C(=O)[C@@H]2C1 ZINC000102529992 219208753 /nfs/dbraw/zinc/20/87/53/219208753.db2.gz KQBFSZVDTUWIAF-LERXQTSPSA-N -1 3 330.380 3.243 50 10 EGCAHM Cc1cc([C@@H]2c3[nH]cnc3CCN2Cc2cc(Cl)ccc2[O-])on1 ZINC000072477434 216256081 /nfs/dbraw/zinc/25/60/81/216256081.db2.gz BYKVGOWLTDRICC-QGZVFWFLSA-N -1 3 344.802 3.213 50 10 EGCAHM CCOC(=O)c1cn[n-]c1N=Nc1c(OC)cc(OC)cc1OC ZINC000004817977 210286183 /nfs/dbraw/zinc/28/61/83/210286183.db2.gz RZSAJLBHHJNVML-HTXNQAPBSA-N -1 3 334.332 3.028 50 10 EGCAHM CCOC(=O)c1c[n-]nc1N=Nc1c(OC)cc(OC)cc1OC ZINC000004817977 210286190 /nfs/dbraw/zinc/28/61/90/210286190.db2.gz RZSAJLBHHJNVML-HTXNQAPBSA-N -1 3 334.332 3.028 50 10 EGCAHM COc1ccc(NC=C2C(C)=NN(c3nc4ccccc4[n-]3)C2=O)cc1 ZINC000100178968 219094355 /nfs/dbraw/zinc/09/43/55/219094355.db2.gz MKYPAGXMARIHSB-RVDMUPIBSA-N -1 3 347.378 3.290 50 10 EGCAHM O=S(=O)([N-]c1ccc([O-])c(C[NH+]2CCCCC2)c1)c1ccccc1 ZINC000000114704 452510634 /nfs/dbraw/zinc/51/06/34/452510634.db2.gz YSDWBGNWIWSVKO-UHFFFAOYSA-N -1 3 346.452 3.179 50 10 EGCAHM COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=Cc1cccs1 ZINC000012417616 211372940 /nfs/dbraw/zinc/37/29/40/211372940.db2.gz GYZPBSNCXCULGN-UVTDQMKNSA-N -1 3 326.377 3.097 50 10 EGCAHM O=C1c2ccc3nc(-c4ccncc4)[n-]c3c2C(=O)[C@@H]2C=CCC=C12 ZINC000219035532 547241460 /nfs/dbraw/zinc/24/14/60/547241460.db2.gz KSFIWHOAKHULIV-CHWSQXEVSA-N -1 3 327.343 3.362 50 10 EGCAHM O=C1c2ccccc2C(=O)N1Cc1cc(Cl)c2cccnc2c1[O-] ZINC000002875238 296439838 /nfs/dbraw/zinc/43/98/38/296439838.db2.gz ZPSCQRPCVIBHLM-UHFFFAOYSA-N -1 3 338.750 3.390 50 10 EGCAHM Cc1ccc(S(=O)(=O)[N-]c2ccc(O)c([C@H]3CCCC3=O)c2)cc1 ZINC000005214457 452847992 /nfs/dbraw/zinc/84/79/92/452847992.db2.gz BUZHMYYNMRXSBL-OAHLLOKOSA-N -1 3 345.420 3.338 50 10 EGCAHM CN(C)Cc1c([O-])ccc2cc(-c3nc4ccccc4o3)c(=O)oc21 ZINC000000079401 452499947 /nfs/dbraw/zinc/49/99/47/452499947.db2.gz BHWYZGMLEVGFMX-UHFFFAOYSA-N -1 3 336.347 3.368 50 10 EGCAHM Cc1ccccc1-c1nnc2n1N=C(c1ccc(O)c([O-])c1)CS2 ZINC000000533089 452615853 /nfs/dbraw/zinc/61/58/53/452615853.db2.gz STOFVIDUHNVWMY-UHFFFAOYSA-N -1 3 338.392 3.023 50 10 EGCAHM CC1=NN(c2nc3ccccc3[n-]2)C(=O)/C1=C\c1ccc(N(C)C)cc1 ZINC000013284117 276187136 /nfs/dbraw/zinc/18/71/36/276187136.db2.gz YFWCAEVIGAIXBT-VBKFSLOCSA-N -1 3 345.406 3.435 50 10 EGCAHM [O-]c1cc2c(cc1[C@@H](c1ccc(Cl)cc1)N1CCOCC1)OCO2 ZINC000020726982 304844998 /nfs/dbraw/zinc/84/49/98/304844998.db2.gz ZVYDMWFVIVJDTC-GOSISDBHSA-N -1 3 347.798 3.196 50 10 EGCAHM Cc1ccc(-c2nnc3n2N=C(c2ccc(O)c([O-])c2)CS3)cc1 ZINC000000424470 452587097 /nfs/dbraw/zinc/58/70/97/452587097.db2.gz GOEXEEDCZWJIGP-UHFFFAOYSA-N -1 3 338.392 3.023 50 10 EGCAHM CN(C)c1ccc([C@H](Nn2cnnc2)c2cc(Cl)ccc2[O-])cc1 ZINC000000546461 452620781 /nfs/dbraw/zinc/62/07/81/452620781.db2.gz UOOGTKYMXBVIQC-KRWDZBQOSA-N -1 3 343.818 3.036 50 10 EGCAHM CCOC(=O)c1[n-]cnc1N=Nc1c(OC)cc(OC)cc1OC ZINC000006564682 452953677 /nfs/dbraw/zinc/95/36/77/452953677.db2.gz RPHHQZJRVDABAA-VHEBQXMUSA-N -1 3 334.332 3.028 50 10 EGCAHM [O-]c1c(F)cccc1CN(CCCn1ccnc1)Cc1cccnc1 ZINC000055309070 214305120 /nfs/dbraw/zinc/30/51/20/214305120.db2.gz JAFAAXJLTLGVFW-UHFFFAOYSA-N -1 3 340.402 3.215 50 10 EGCAHM Cc1nc(-c2coc3c(C)c([O-])c(CN(C)C)cc3c2=O)cs1 ZINC000000138820 302538717 /nfs/dbraw/zinc/53/87/17/302538717.db2.gz QNSAWFMCJZBAKR-UHFFFAOYSA-N -1 3 330.409 3.301 50 10 biogenic EGCAHM CCN1C(=O)/C(=C\c2c([O-])ccc3ccccc32)C(C(=O)OC)=C1C ZINC000000113070 452509800 /nfs/dbraw/zinc/50/98/00/452509800.db2.gz QVJDJKAINBFXSG-WJDWOHSUSA-N -1 3 337.375 3.238 50 10 EGCAHM [O-]c1ccc(Cl)cc1[C@H]1C[C@H](c2ccc(F)cc2)n2nnnc2N1 ZINC000006669660 452966509 /nfs/dbraw/zinc/96/65/09/452966509.db2.gz IKFLIAGZJDIMMG-ZIAGYGMSSA-N -1 3 345.765 3.318 50 10 EGCAHM COc1cc2oc(-c3ccccc3)cc(=O)c2c([O-])c1CN(C)C ZINC000008764276 211002198 /nfs/dbraw/zinc/00/21/98/211002198.db2.gz OQSSEBVUBPPISU-UHFFFAOYSA-N -1 3 325.364 3.236 50 10 biogenic EGCAHM COc1cc2oc(-c3ccccc3)cc([O-])c-2c(=O)c1CN(C)C ZINC000008764276 211002202 /nfs/dbraw/zinc/00/22/02/211002202.db2.gz OQSSEBVUBPPISU-UHFFFAOYSA-N -1 3 325.364 3.236 50 10 biogenic EGCAHM CC(=O)N[C@@H](c1cccc([N+](=O)[O-])c1)c1ccc2cccnc2c1[O-] ZINC000000102556 452508379 /nfs/dbraw/zinc/50/83/79/452508379.db2.gz JBYQCHQCGWMKCN-INIZCTEOSA-N -1 3 337.335 3.074 50 10 EGCAHM COc1ccc([C@@H]2CC(c3ccccc3[O-])=NN2C(C)=O)cc1OC ZINC000000541960 209656976 /nfs/dbraw/zinc/65/69/76/209656976.db2.gz VOOIVILQOWPJQS-INIZCTEOSA-N -1 3 340.379 3.107 50 10 EGCAHM O=[N+]([O-])c1cc(CN2CCc3ccccc3C2)c([O-])c2ncccc12 ZINC000000210229 452537139 /nfs/dbraw/zinc/53/71/39/452537139.db2.gz JYBGCXBKDUHTCE-UHFFFAOYSA-N -1 3 335.363 3.407 50 10 EGCAHM CN(C)c1ccc([C@@H](Nn2cnnc2)c2cc(Cl)ccc2[O-])cc1 ZINC000000546462 452619561 /nfs/dbraw/zinc/61/95/61/452619561.db2.gz UOOGTKYMXBVIQC-QGZVFWFLSA-N -1 3 343.818 3.036 50 10 EGCAHM CCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1c([O-])ccc2ccccc21 ZINC000004899271 210315901 /nfs/dbraw/zinc/31/59/01/210315901.db2.gz JKXIPRSPSBTEGU-QGZVFWFLSA-N -1 3 340.379 3.079 50 10 EGCAHM [O-]c1ccc(Br)cc1CN1CCN(c2ccccc2)CC1 ZINC000055065548 132193378 /nfs/dbraw/zinc/19/33/78/132193378.db2.gz BMCQLHKTRNIJJR-UHFFFAOYSA-N -1 3 347.256 3.477 50 10 EGCAHM O=C(NC1CCCC1)C1CCN(Cc2cc(Cl)ccc2[O-])CC1 ZINC000000819226 452637196 /nfs/dbraw/zinc/63/71/96/452637196.db2.gz KMECYVFMELEMPW-UHFFFAOYSA-N -1 3 336.863 3.316 50 10 EGCAHM CCCOc1ccc(Cl)cc1/C=C1\SC([N-]C(C)=O)=NC1=O ZINC000016214229 453598066 /nfs/dbraw/zinc/59/80/66/453598066.db2.gz FJDPEJOBURPTCE-JYRVWZFOSA-N -1 3 338.816 3.235 50 10 EGCAHM CCn1nc(C)c(CN(CCOC)Cc2cc(F)ccc2[O-])c1C ZINC000055252818 214296665 /nfs/dbraw/zinc/29/66/65/214296665.db2.gz UHFCNGABRXJCGG-UHFFFAOYSA-N -1 3 335.423 3.013 50 10 EGCAHM Cc1cc([C@H]2c3[nH]cnc3CCN2Cc2cc(Cl)ccc2[O-])on1 ZINC000072477435 216255959 /nfs/dbraw/zinc/25/59/59/216255959.db2.gz BYKVGOWLTDRICC-KRWDZBQOSA-N -1 3 344.802 3.213 50 10 EGCAHM COc1ccc(C(=O)c2coc3ccc([O-])c(CN(C)C)c23)cc1 ZINC000000105837 452508911 /nfs/dbraw/zinc/50/89/11/452508911.db2.gz HCVIRQAHQORRAA-UHFFFAOYSA-N -1 3 325.364 3.440 50 10 EGCAHM COc1ccccc1[C@H](NC(C)=O)c1c([O-])ccc2ccc(O)cc21 ZINC000000319173 452565159 /nfs/dbraw/zinc/56/51/59/452565159.db2.gz XPAPMGLCUGKXJM-FQEVSTJZSA-N -1 3 337.375 3.485 50 10 EGCAHM [O-]c1cc(C2=Nn3c(nnc3C3CCCCC3)SC2)ccc1O ZINC000000531172 452616720 /nfs/dbraw/zinc/61/67/20/452616720.db2.gz RJAXITSXBJJQSF-UHFFFAOYSA-N -1 3 330.413 3.095 50 10 EGCAHM COc1ccc([C@H]2CC(c3ccc(OC)cc3[O-])=NN2C(C)=O)cc1 ZINC000000538854 452617811 /nfs/dbraw/zinc/61/78/11/452617811.db2.gz HCJQIPFVSXHCST-GOSISDBHSA-N -1 3 340.379 3.107 50 10 EGCAHM [O-]c1ccc(Cl)cc1C1=NN[C@H](c2ccc3c(c2)OCCO3)C1 ZINC000001463795 452665850 /nfs/dbraw/zinc/66/58/50/452665850.db2.gz YCFLNCCUABHORO-ZDUSSCGKSA-N -1 3 330.771 3.256 50 10 EGCAHM Cc1csc(N2N=C(c3ccccc3[O-])C[C@@]2(O)C(F)(F)F)n1 ZINC000004478274 210198424 /nfs/dbraw/zinc/19/84/24/210198424.db2.gz QWHXMEJHBDLSIA-CYBMUJFWSA-N -1 3 343.330 3.022 50 10 EGCAHM CN(C)Cc1c([O-])ccc2cc(-c3nc4ccccc4n3C)c(=O)oc21 ZINC000000044955 209388104 /nfs/dbraw/zinc/38/81/04/209388104.db2.gz MCDSSBSCEDDJFF-UHFFFAOYSA-N -1 3 349.390 3.114 50 10 EGCAHM CC1=C(C(=O)OC(C)C)[C@@H](c2c([O-])ccc3ccccc32)NC(=O)N1 ZINC000000190164 452531171 /nfs/dbraw/zinc/53/11/71/452531171.db2.gz YBNPYPJBZINQFP-KRWDZBQOSA-N -1 3 340.379 3.125 50 10 EGCAHM CC(=O)N[C@H](c1ccc(N(C)C)cc1)c1ccc2cccnc2c1[O-] ZINC000000270227 452552185 /nfs/dbraw/zinc/55/21/85/452552185.db2.gz ZURFVLHJCDOQBK-GOSISDBHSA-N -1 3 335.407 3.232 50 10 EGCAHM Cc1cc(S(=O)(=O)[N-]c2ccc(O)cc2)ccc1Br ZINC000040414106 1291409776 /nfs/dbraw/zinc/40/97/76/1291409776.db2.gz IZQKGHCACCKFCH-UHFFFAOYSA-N -1 3 342.214 3.264 50 10 EGCAHM CCOC(=O)[C@H]1CCCCN1Cc1cc(-c2cccnc2)ccc1[O-] ZINC000020541867 212145988 /nfs/dbraw/zinc/14/59/88/212145988.db2.gz HPWMVTYCEYQSGY-GOSISDBHSA-N -1 3 340.423 3.372 50 10 EGCAHM CN1CCC2(CC1)Oc1ccccc1[C@H]1CC(c3ccccc3[O-])=NN12 ZINC000010213901 211153132 /nfs/dbraw/zinc/15/31/32/211153132.db2.gz MTSXDFSNLZCSJN-GOSISDBHSA-N -1 3 349.434 3.358 50 10 EGCAHM CC1=C[C@H](OC(C)(C)C)[C@@H]2C(=O)c3c([O-])ccc(O)c3C(=O)[C@@H]2C1 ZINC000004568175 452808841 /nfs/dbraw/zinc/80/88/41/452808841.db2.gz KQBFSZVDTUWIAF-DDTOSNHZSA-N -1 3 330.380 3.243 50 10 EGCAHM CC1=C[C@H](OC(C)(C)C)[C@@H]2C(=O)c3c(O)ccc([O-])c3C(=O)[C@@H]2C1 ZINC000004568175 452808844 /nfs/dbraw/zinc/80/88/44/452808844.db2.gz KQBFSZVDTUWIAF-DDTOSNHZSA-N -1 3 330.380 3.243 50 10 EGCAHM O=c1oc2c(ccc([O-])c2CNCc2ccncc2)c2ccccc12 ZINC000005388817 452866672 /nfs/dbraw/zinc/86/66/72/452866672.db2.gz HOSMIHPLHINGEC-UHFFFAOYSA-N -1 3 332.359 3.337 50 10 EGCAHM CCN1C(=O)/C(=C\c2cc(Br)ccc2[O-])SC1=S ZINC000004579668 210226535 /nfs/dbraw/zinc/22/65/35/210226535.db2.gz MDYCAIXXSWVPDV-UXBLZVDNSA-N -1 3 344.255 3.376 50 10 EGCAHM CC[NH+](CC)Cc1c([O-])ccc(C(=O)Cc2ccccc2OC)c1[O-] ZINC000023135297 212353873 /nfs/dbraw/zinc/35/38/73/212353873.db2.gz OSJUEBYEKNBHIQ-UHFFFAOYSA-N -1 3 343.423 3.374 50 10 EGCAHM O=C1c2ccc3nc(-c4ccncc4)[n-]c3c2C(=O)[C@H]2C=CCC=C12 ZINC000219035461 547242127 /nfs/dbraw/zinc/24/21/27/547242127.db2.gz KSFIWHOAKHULIV-STQMWFEESA-N -1 3 327.343 3.362 50 10 EGCAHM