smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCc1c[nH+]c[nH]1 ZINC000604406204 460422065 /nfs/dbraw/zinc/42/20/65/460422065.db2.gz ZDHJEHIXROCNAQ-UHFFFAOYSA-N 1 2 341.370 3.179 50 10 biogenic EGCALO O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCc1c[nH]c[nH+]1 ZINC000604406204 460422070 /nfs/dbraw/zinc/42/20/70/460422070.db2.gz ZDHJEHIXROCNAQ-UHFFFAOYSA-N 1 2 341.370 3.179 50 10 biogenic EGCALO Cc1ccc(C)c(N2CC[NH+](Cc3cc([N+](=O)[O-])ccc3O)CC2)c1 ZINC000004980538 452829584 /nfs/dbraw/zinc/82/95/84/452829584.db2.gz BWTHANIRQQBTEV-UHFFFAOYSA-N 1 2 341.411 3.239 50 10 EGCALO COc1ccc(-c2cc(=O)oc3c2ccc(O)c3C[NH+](C)C)cc1 ZINC000000489310 286263506 /nfs/dbraw/zinc/26/35/06/286263506.db2.gz SYQNMKJNHOOKKQ-UHFFFAOYSA-N 1 2 325.364 3.236 50 10 biogenic EGCALO O=c1oc2c(ccc(O)c2C[NH2+]Cc2cccnc2)c2c1CCCC2 ZINC000005352956 452862414 /nfs/dbraw/zinc/86/24/14/452862414.db2.gz NMKOVBDYYOIYNE-UHFFFAOYSA-N 1 2 336.391 3.062 50 10 EGCALO CN(C)c1ccc(/C=C2/SC(=O)N(C[NH+]3CCCCC3)C2=O)cc1 ZINC000019201869 202000057 /nfs/dbraw/zinc/00/00/57/202000057.db2.gz UAHWOSWEAZXHNL-FOWTUZBSSA-N 1 2 345.468 3.232 50 10 EGCALO COc1ccc(-c2cc3ccc(O)c(C[NH+](C)C)c3oc2=O)cc1 ZINC000001317654 452653902 /nfs/dbraw/zinc/65/39/02/452653902.db2.gz KZCBOUHIFTXFEF-UHFFFAOYSA-N 1 2 325.364 3.236 50 10 biogenic EGCALO O=c1oc2c(ccc(O)c2C[NH2+]Cc2ccccn2)c2ccccc12 ZINC000005354442 452863785 /nfs/dbraw/zinc/86/37/85/452863785.db2.gz JKDFJWRAHKTZLP-UHFFFAOYSA-N 1 2 332.359 3.337 50 10 EGCALO Cc1cccc(N2CC[NH+](Cc3cc([N+](=O)[O-])ccc3O)CC2)c1C ZINC000004980571 452829266 /nfs/dbraw/zinc/82/92/66/452829266.db2.gz MIBPKIXRYPTPLR-UHFFFAOYSA-N 1 2 341.411 3.239 50 10 EGCALO O=[N+]([O-])c1ccc(O)c(C[NH+]2CCN(c3ccccc3Cl)CC2)c1 ZINC000004980522 452829616 /nfs/dbraw/zinc/82/96/16/452829616.db2.gz YTDPQVUOOVVVNI-UHFFFAOYSA-N 1 2 347.802 3.276 50 10 EGCALO C[C@@H]1C[NH+](Cc2c(O)ccc3c4ccccc4c(=O)oc32)C[C@@H](C)O1 ZINC000019791827 453659412 /nfs/dbraw/zinc/65/94/12/453659412.db2.gz PDSWZIXYNCJANZ-CHWSQXEVSA-N 1 2 339.391 3.261 50 10 EGCALO COc1ccc(N2CC[NH+](CC(=O)c3c[nH]c4ccccc34)CC2)cc1 ZINC000035898243 536696169 /nfs/dbraw/zinc/69/61/69/536696169.db2.gz XNBVNOVLRKSDAJ-UHFFFAOYSA-N 1 2 349.434 3.181 50 10 EGCALO CC[C@H](Cn1cc[nH+]c1)NC(=O)c1cc(C)n(-c2ccccc2)c1C ZINC000822634260 1320106855 /nfs/dbraw/zinc/10/68/55/1320106855.db2.gz FMSPNKZMVLGUPA-QGZVFWFLSA-N 1 2 336.439 3.499 50 10 EGCALO CCOC(=O)[C@H]1CCCC[N@@H+]1Cc1cc(Br)ccc1O ZINC000016662996 453618391 /nfs/dbraw/zinc/61/83/91/453618391.db2.gz DPHRXGNOQFRPSU-CYBMUJFWSA-N 1 2 342.233 3.072 50 10 EGCALO CCOC(=O)[C@H]1CCCC[N@H+]1Cc1cc(Br)ccc1O ZINC000016662996 453618394 /nfs/dbraw/zinc/61/83/94/453618394.db2.gz DPHRXGNOQFRPSU-CYBMUJFWSA-N 1 2 342.233 3.072 50 10 EGCALO COc1ccc(-c2nc(COc3ccc[nH+]c3N)c(C)o2)cc1OC ZINC000067803144 215214687 /nfs/dbraw/zinc/21/46/87/215214687.db2.gz ALNCRDYLONFGQP-UHFFFAOYSA-N 1 2 341.367 3.223 50 10 EGCALO Cc1oc2ccc(O)c(C[NH+]3CCOCC3)c2c1C(=O)OCC(C)C ZINC000019793995 212069255 /nfs/dbraw/zinc/06/92/55/212069255.db2.gz QQKXFOUOJHCLGF-UHFFFAOYSA-N 1 2 347.411 3.092 50 10 EGCALO COc1ccc(OC)c(-c2nc(COc3ccc[nH+]c3N)c(C)o2)c1 ZINC000067850390 215230138 /nfs/dbraw/zinc/23/01/38/215230138.db2.gz IYXCZAYOVZXHNG-UHFFFAOYSA-N 1 2 341.367 3.223 50 10 EGCALO O=C(c1cccs1)c1coc2ccc(O)c(C[NH+]3CCOCC3)c21 ZINC000019774905 212064417 /nfs/dbraw/zinc/06/44/17/212064417.db2.gz NVWSJWSOOJSTJK-UHFFFAOYSA-N 1 2 343.404 3.263 50 10 EGCALO COc1ccc(N2CCN(c3cccc([C@H](C)O)[nH+]3)CC2(C)C)cc1 ZINC000096153243 454294292 /nfs/dbraw/zinc/29/42/92/454294292.db2.gz TUDMVRMUZSVVSD-HNNXBMFYSA-N 1 2 341.455 3.249 50 10 EGCALO Oc1cc2c(cc1[C@@H](c1ccccc1Cl)[NH+]1CCOCC1)OCO2 ZINC000020720796 304845077 /nfs/dbraw/zinc/84/50/77/304845077.db2.gz XWAOYCUGAZVUTI-GOSISDBHSA-N 1 2 347.798 3.196 50 10 EGCALO Cc1cc(C=C2SC(=O)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000001092443 452645513 /nfs/dbraw/zinc/64/55/13/452645513.db2.gz NEGHUUSPBWXHOY-MHWRWJLKSA-N 1 2 341.436 3.484 50 10 EGCALO c1cc(N2CCC([NH2+]Cc3noc(C4CC4)n3)CC2)cc2c1CCC2 ZINC000820425471 1319888038 /nfs/dbraw/zinc/88/80/38/1319888038.db2.gz IGWNQDIRAILMHG-UHFFFAOYSA-N 1 2 338.455 3.194 50 10 EGCALO O=[N+]([O-])c1ccc(O)c(C[NH+]2CCN(c3ccc(Cl)cc3)CC2)c1 ZINC000004980764 452829684 /nfs/dbraw/zinc/82/96/84/452829684.db2.gz VAPPQMGTVPHKHI-UHFFFAOYSA-N 1 2 347.802 3.276 50 10 EGCALO O=[N+]([O-])c1ccc(O)c(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c1 ZINC000004980523 452830665 /nfs/dbraw/zinc/83/06/65/452830665.db2.gz JEJVZRBCNYVVCQ-UHFFFAOYSA-N 1 2 347.802 3.276 50 10 EGCALO O=C(c1coc2ccc(O)c(C[NH+]3CCOCC3)c12)c1ccccc1 ZINC000019774995 212064399 /nfs/dbraw/zinc/06/43/99/212064399.db2.gz XLCRVPITJLFMNO-UHFFFAOYSA-N 1 2 337.375 3.202 50 10 EGCALO CCN(CC)c1ccc(/C=C2\SC(=O)N(C[NH+](C)C)C2=O)cc1 ZINC000334163543 258016164 /nfs/dbraw/zinc/01/61/64/258016164.db2.gz WJCCDXMXEUBVQN-PTNGSMBKSA-N 1 2 333.457 3.088 50 10 EGCALO C[NH+](C)Cc1c(O)ccc2cc(-c3nc4ccccc4[nH]3)c(=O)oc21 ZINC000000044663 282144130 /nfs/dbraw/zinc/14/41/30/282144130.db2.gz GUCZMOOMBNDAOP-UHFFFAOYSA-N 1 2 335.363 3.104 50 10 EGCALO COc1cc([N+](=O)[O-])cc(C[N@@H+]2CCCC[C@H]2c2cccnc2)c1O ZINC000022078448 295027202 /nfs/dbraw/zinc/02/72/02/295027202.db2.gz FNNQKVZPXDTDMJ-INIZCTEOSA-N 1 2 343.383 3.431 50 10 EGCALO COc1cc([N+](=O)[O-])cc(C[N@H+]2CCCC[C@H]2c2cccnc2)c1O ZINC000022078448 295027204 /nfs/dbraw/zinc/02/72/04/295027204.db2.gz FNNQKVZPXDTDMJ-INIZCTEOSA-N 1 2 343.383 3.431 50 10 EGCALO CCCc1nc(N2CCN(c3ccc(OC)cc3)CC2)cc(C)[nH+]1 ZINC000016606375 453615809 /nfs/dbraw/zinc/61/58/09/453615809.db2.gz SDOSDDXWBRVUOT-UHFFFAOYSA-N 1 2 326.444 3.073 50 10 EGCALO CCc1cc2c3ccccc3c(=O)oc2c(C[NH+]2CCOCC2)c1O ZINC000019790605 281388571 /nfs/dbraw/zinc/38/85/71/281388571.db2.gz UCSWEPKHZVLRCQ-UHFFFAOYSA-N 1 2 339.391 3.046 50 10 EGCALO Oc1cc2c(cc1[C@H](c1ccc(Cl)cc1)[NH+]1CCOCC1)OCO2 ZINC000020726978 453669037 /nfs/dbraw/zinc/66/90/37/453669037.db2.gz ZVYDMWFVIVJDTC-SFHVURJKSA-N 1 2 347.798 3.196 50 10 EGCALO COc1ccc(N2CCN(c3cccc([C@@H](C)O)[nH+]3)CC2(C)C)cc1 ZINC000096153244 454294323 /nfs/dbraw/zinc/29/43/23/454294323.db2.gz TUDMVRMUZSVVSD-OAHLLOKOSA-N 1 2 341.455 3.249 50 10 EGCALO Cc1cc(/C=C2\SC(=N)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000023128337 212352166 /nfs/dbraw/zinc/35/21/66/212352166.db2.gz RMVMECWECPZIEV-YBEGLDIGSA-N 1 2 340.452 3.299 50 10 EGCALO C[NH+](C)Cc1c(O)ccc(C(=O)COc2ccc(Cl)cc2)c1O ZINC000025559213 453778044 /nfs/dbraw/zinc/77/80/44/453778044.db2.gz PMMMCUOBJPEWDH-UHFFFAOYSA-N 1 2 335.787 3.075 50 10 EGCALO Cc1cccc2[nH+]c(CSC(=S)NCc3cccnc3)cn21 ZINC000000564739 452624444 /nfs/dbraw/zinc/62/44/44/452624444.db2.gz SHLBJLRRZKJCRW-UHFFFAOYSA-N 1 2 328.466 3.346 50 10 EGCALO CC[NH+](CC)Cc1c(O)ccc(C(=O)Cc2ccc(OC)cc2)c1O ZINC000023135296 212353948 /nfs/dbraw/zinc/35/39/48/212353948.db2.gz JZUDWSGTXJCFEI-UHFFFAOYSA-N 1 2 343.423 3.374 50 10 EGCALO CCCC12CN3CC(CCC)(C[NH+](C1)C3c1ccccc1O)C2=O ZINC000019323933 212015088 /nfs/dbraw/zinc/01/50/88/212015088.db2.gz COWVOJYLTQZKSB-UHFFFAOYSA-N 1 2 328.456 3.178 50 10 EGCALO C[C@@H]1C[N@@H+](Cc2c(O)ccc3c4ccccc4c(=O)oc32)C[C@H](C)O1 ZINC000013125313 453446444 /nfs/dbraw/zinc/44/64/44/453446444.db2.gz PDSWZIXYNCJANZ-BETUJISGSA-N 1 2 339.391 3.261 50 10 EGCALO C[C@@H]1C[N@H+](Cc2c(O)ccc3c4ccccc4c(=O)oc32)C[C@H](C)O1 ZINC000013125313 453446448 /nfs/dbraw/zinc/44/64/48/453446448.db2.gz PDSWZIXYNCJANZ-BETUJISGSA-N 1 2 339.391 3.261 50 10 EGCALO CCn1ccnc1C[N@@H+]1CCN(c2ccc(OC)cc2)C(C)(C)C1 ZINC000072128363 454272601 /nfs/dbraw/zinc/27/26/01/454272601.db2.gz GVWYCSCINFNIFH-UHFFFAOYSA-N 1 2 328.460 3.012 50 10 EGCALO CCn1ccnc1C[N@H+]1CCN(c2ccc(OC)cc2)C(C)(C)C1 ZINC000072128363 454272607 /nfs/dbraw/zinc/27/26/07/454272607.db2.gz GVWYCSCINFNIFH-UHFFFAOYSA-N 1 2 328.460 3.012 50 10 EGCALO Oc1cc2c(cc1[C@H](c1ccccc1Cl)[NH+]1CCOCC1)OCO2 ZINC000020720792 453668877 /nfs/dbraw/zinc/66/88/77/453668877.db2.gz XWAOYCUGAZVUTI-SFHVURJKSA-N 1 2 347.798 3.196 50 10 EGCALO O=C(c1ccsc1)c1coc2ccc(O)c(C[NH+]3CCOCC3)c21 ZINC000218519658 241329094 /nfs/dbraw/zinc/32/90/94/241329094.db2.gz AXWLODUQMJPAOE-UHFFFAOYSA-N 1 2 343.404 3.263 50 10 EGCALO CCC12CN3CC(C)(C[N@H+](C1)C3c1c(O)ccc3ccccc31)C2=O ZINC000019323502 453656701 /nfs/dbraw/zinc/65/67/01/453656701.db2.gz FWYHSWWEJAATFT-UHFFFAOYSA-N 1 2 336.435 3.161 50 10 biogenic EGCALO CCC12CN3CC(C)(C[N@@H+](C1)C3c1c(O)ccc3ccccc31)C2=O ZINC000019323502 453656704 /nfs/dbraw/zinc/65/67/04/453656704.db2.gz FWYHSWWEJAATFT-UHFFFAOYSA-N 1 2 336.435 3.161 50 10 biogenic EGCALO C[NH+](C)c1ccc(-n2cccc2C=C2SC(=S)NC2=O)cc1 ZINC000004675256 452813605 /nfs/dbraw/zinc/81/36/05/452813605.db2.gz SUEIHGZGINNOFI-GXDHUFHOSA-N 1 2 329.450 3.032 50 10 EGCALO COc1ccc2c3ccc(O)c(C[NH+]4CCCC4)c3oc(=O)c2c1 ZINC000005060212 295278635 /nfs/dbraw/zinc/27/86/35/295278635.db2.gz VSEBFIWWDHBKPU-UHFFFAOYSA-N 1 2 325.364 3.256 50 10 EGCALO COc1cccc(-c2ccc(O)c(C[N@H+](C)Cc3ccon3)c2)n1 ZINC000020908291 202058390 /nfs/dbraw/zinc/05/83/90/202058390.db2.gz PASYCQNHMSSGIX-UHFFFAOYSA-N 1 2 325.368 3.083 50 10 EGCALO COc1cccc(-c2ccc(O)c(C[N@@H+](C)Cc3ccon3)c2)n1 ZINC000020908291 202058391 /nfs/dbraw/zinc/05/83/91/202058391.db2.gz PASYCQNHMSSGIX-UHFFFAOYSA-N 1 2 325.368 3.083 50 10 EGCALO CCOC(=O)[C@@H]1CCCC[N@@H+]1Cc1cc(Br)ccc1O ZINC000016662993 453618367 /nfs/dbraw/zinc/61/83/67/453618367.db2.gz DPHRXGNOQFRPSU-ZDUSSCGKSA-N 1 2 342.233 3.072 50 10 EGCALO CCOC(=O)[C@@H]1CCCC[N@H+]1Cc1cc(Br)ccc1O ZINC000016662993 453618370 /nfs/dbraw/zinc/61/83/70/453618370.db2.gz DPHRXGNOQFRPSU-ZDUSSCGKSA-N 1 2 342.233 3.072 50 10 EGCALO COc1ccc(F)c(-c2nc(COc3ccc[nH+]c3N)c(C)o2)c1 ZINC000067818221 453969018 /nfs/dbraw/zinc/96/90/18/453969018.db2.gz NWWFDGOKJJYBNI-UHFFFAOYSA-N 1 2 329.331 3.354 50 10 EGCALO COc1ccc(N2CC[NH+](CC(=O)c3cc(C)ccc3C)CC2)cc1 ZINC000067206139 215123664 /nfs/dbraw/zinc/12/36/64/215123664.db2.gz ZTCTYVQSXYMRKO-UHFFFAOYSA-N 1 2 338.451 3.317 50 10 EGCALO COc1ccc(N2CC[N@H+](Cc3ccncc3Cl)[C@H](C)C2)cc1 ZINC000215478225 241128215 /nfs/dbraw/zinc/12/82/15/241128215.db2.gz PKGAYZSMHRKKTF-CQSZACIVSA-N 1 2 331.847 3.454 50 10 EGCALO COc1ccc(N2CC[N@@H+](Cc3ccncc3Cl)[C@H](C)C2)cc1 ZINC000215478225 241128218 /nfs/dbraw/zinc/12/82/18/241128218.db2.gz PKGAYZSMHRKKTF-CQSZACIVSA-N 1 2 331.847 3.454 50 10 EGCALO C[NH+]1CCN(C2=NC(=O)/C(=C\c3ccc(C(C)(C)C)cc3)S2)CC1 ZINC000019958453 290037821 /nfs/dbraw/zinc/03/78/21/290037821.db2.gz KLTPZWVHSBTYCU-DTQAZKPQSA-N 1 2 343.496 3.202 50 10 EGCALO CNc1nc(N2CCN(c3ccc(OC)cc3)CC2)[nH+]c2ccccc21 ZINC000041146764 453957843 /nfs/dbraw/zinc/95/78/43/453957843.db2.gz QXJYCXWHVAYSMI-UHFFFAOYSA-N 1 2 349.438 3.007 50 10 EGCALO Cc1cc([C@@H]2c3[nH]c[nH+]c3CCN2Cc2cc(Cl)ccc2O)on1 ZINC000072477434 216256078 /nfs/dbraw/zinc/25/60/78/216256078.db2.gz BYKVGOWLTDRICC-QGZVFWFLSA-N 1 2 344.802 3.213 50 10 EGCALO Nc1ccc([NH2+]C2CCN(C(=O)OCc3ccccc3)CC2)cc1 ZINC000036075400 213059389 /nfs/dbraw/zinc/05/93/89/213059389.db2.gz ZROORQAMRHZDGP-UHFFFAOYSA-N 1 2 325.412 3.482 50 10 EGCALO [NH2+]=C1Nc2nc3ccccc3n2[C@H](c2cc(Cl)cc(Cl)c2O)N1 ZINC000018209507 303360521 /nfs/dbraw/zinc/36/05/21/303360521.db2.gz SAMJRQNOFXVRHR-CYBMUJFWSA-N 1 2 348.193 3.145 50 10 EGCALO C[NH+](C)Cc1c(O)ccc2cc(-c3nc4ccccc4o3)c(=O)oc21 ZINC000000079401 452499944 /nfs/dbraw/zinc/49/99/44/452499944.db2.gz BHWYZGMLEVGFMX-UHFFFAOYSA-N 1 2 336.347 3.368 50 10 EGCALO Oc1cc2c(cc1[C@@H](c1ccc(Cl)cc1)[NH+]1CCOCC1)OCO2 ZINC000020726982 304844997 /nfs/dbraw/zinc/84/49/97/304844997.db2.gz ZVYDMWFVIVJDTC-GOSISDBHSA-N 1 2 347.798 3.196 50 10 EGCALO COc1cc([N+](=O)[O-])cc(C[N@@H+]2CCCC[C@@H]2c2cccnc2)c1O ZINC000022078444 212277177 /nfs/dbraw/zinc/27/71/77/212277177.db2.gz FNNQKVZPXDTDMJ-MRXNPFEDSA-N 1 2 343.383 3.431 50 10 EGCALO COc1cc([N+](=O)[O-])cc(C[N@H+]2CCCC[C@@H]2c2cccnc2)c1O ZINC000022078444 212277180 /nfs/dbraw/zinc/27/71/80/212277180.db2.gz FNNQKVZPXDTDMJ-MRXNPFEDSA-N 1 2 343.383 3.431 50 10 EGCALO C[NH+]1CCN(C2=NC(=O)/C(=C\c3cccc4ccccc34)S2)CC1 ZINC000012949997 453430160 /nfs/dbraw/zinc/43/01/60/453430160.db2.gz NZLUBIVPXNNPMX-GHRIWEEISA-N 1 2 337.448 3.058 50 10 EGCALO Cc1cc(C=C2SC(=O)NC2=O)c(C)n1-c1ccc([NH+](C)C)cc1 ZINC000015988039 453590103 /nfs/dbraw/zinc/59/01/03/453590103.db2.gz NEGHUUSPBWXHOY-YBEGLDIGSA-N 1 2 341.436 3.484 50 10 EGCALO O=C1/C(=C/c2ccccc2)SC(=S)N1CNc1cccc[nH+]1 ZINC000035073480 213007399 /nfs/dbraw/zinc/00/73/99/213007399.db2.gz GJCCEKOJZYXYHZ-RAXLEYEMSA-N 1 2 327.434 3.352 50 10 EGCALO COc1ccc(N2CC[NH+](CC(=O)c3ccc(C)cc3C)CC2)cc1 ZINC000067206135 215123373 /nfs/dbraw/zinc/12/33/73/215123373.db2.gz FAEIHYJKSPDROT-UHFFFAOYSA-N 1 2 338.451 3.317 50 10 EGCALO Cc1cc([C@H]2c3[nH]c[nH+]c3CCN2Cc2cc(Cl)ccc2O)on1 ZINC000072477435 216255955 /nfs/dbraw/zinc/25/59/55/216255955.db2.gz BYKVGOWLTDRICC-KRWDZBQOSA-N 1 2 344.802 3.213 50 10 EGCALO [NH2+]=C1Nc2nc3ccccc3n2[C@@H](c2cc(Cl)cc(Cl)c2O)N1 ZINC000018209503 303360391 /nfs/dbraw/zinc/36/03/91/303360391.db2.gz SAMJRQNOFXVRHR-ZDUSSCGKSA-N 1 2 348.193 3.145 50 10 EGCALO Cn1c2ccccc2nc1-c1cc2ccc(O)c(C[NH+](C)C)c2oc1=O ZINC000000044955 209388099 /nfs/dbraw/zinc/38/80/99/209388099.db2.gz MCDSSBSCEDDJFF-UHFFFAOYSA-N 1 2 349.390 3.114 50 10 EGCALO COc1ccc(N2CC[N@H+](Cc3ccncc3Cl)[C@@H](C)C2)cc1 ZINC000215478275 241129975 /nfs/dbraw/zinc/12/99/75/241129975.db2.gz PKGAYZSMHRKKTF-AWEZNQCLSA-N 1 2 331.847 3.454 50 10 EGCALO COc1ccc(N2CC[N@@H+](Cc3ccncc3Cl)[C@@H](C)C2)cc1 ZINC000215478275 241129978 /nfs/dbraw/zinc/12/99/78/241129978.db2.gz PKGAYZSMHRKKTF-AWEZNQCLSA-N 1 2 331.847 3.454 50 10 EGCALO CCCC1=NN(c2ccccc2)C(=O)C1=C(C)NCCc1c[nH]c[nH+]1 ZINC000100423165 219099360 /nfs/dbraw/zinc/09/93/60/219099360.db2.gz NEMGPBHGLGXFBB-JXAWBTAJSA-N 1 2 337.427 3.019 50 10 EGCALO CCCC1=NN(c2ccccc2)C(=O)C1=C(C)NCCc1c[nH+]c[nH]1 ZINC000100423165 219099363 /nfs/dbraw/zinc/09/93/63/219099363.db2.gz NEMGPBHGLGXFBB-JXAWBTAJSA-N 1 2 337.427 3.019 50 10 EGCALO O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCn1cc[nH+]c1 ZINC000604404928 460422397 /nfs/dbraw/zinc/42/23/97/460422397.db2.gz MBUQTGNRHRSPLU-UHFFFAOYSA-N 1 2 341.370 3.110 50 10 biogenic EGCALO O=c1oc2c(ccc(O)c2C[NH2+]Cc2ccncc2)c2ccccc12 ZINC000005388817 452866665 /nfs/dbraw/zinc/86/66/65/452866665.db2.gz HOSMIHPLHINGEC-UHFFFAOYSA-N 1 2 332.359 3.337 50 10 EGCALO CC[C@@H](Cn1cc[nH+]c1)NC(=O)c1cc(C)n(-c2ccccc2)c1C ZINC000822634259 1320106943 /nfs/dbraw/zinc/10/69/43/1320106943.db2.gz FMSPNKZMVLGUPA-KRWDZBQOSA-N 1 2 336.439 3.499 50 10 EGCALO C[C@H]1C[NH+](Cc2c(O)ccc3c4ccccc4c(=O)oc32)C[C@H](C)O1 ZINC000019791828 290860543 /nfs/dbraw/zinc/86/05/43/290860543.db2.gz PDSWZIXYNCJANZ-STQMWFEESA-N 1 2 339.391 3.261 50 10 EGCALO CC[NH+](CC)Cc1c(O)ccc(C(=O)Cc2ccccc2OC)c1O ZINC000023135297 212353871 /nfs/dbraw/zinc/35/38/71/212353871.db2.gz OSJUEBYEKNBHIQ-UHFFFAOYSA-N 1 2 343.423 3.374 50 10 EGCALO