smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccc(/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)cc1 ZINC000019782277 202020191 /nfs/dbraw/zinc/02/01/91/202020191.db2.gz ZTDTZAUIVVAQHA-KAMYIIQDSA-N 1 2 345.424 1.691 50 10 EDCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)CC1 ZINC000019913480 202026811 /nfs/dbraw/zinc/02/68/11/202026811.db2.gz PSTIPCBQLANMSB-RAXLEYEMSA-N 1 2 332.385 1.813 50 10 EDCALO COc1ccc(N2CC[NH+](CC(=O)NCc3ccco3)CC2)cc1 ZINC000055069644 536695428 /nfs/dbraw/zinc/69/54/28/536695428.db2.gz AABXTUMOZQNJHC-UHFFFAOYSA-N 1 2 329.400 1.727 50 10 EDCALO Cc1[nH+]c[nH]c1CSCCNC(=O)C(=O)Nc1ccc(O)cc1 ZINC000036357162 202322549 /nfs/dbraw/zinc/32/25/49/202322549.db2.gz WVQUPDCXIKZXLB-UHFFFAOYSA-N 1 2 334.401 1.412 50 10 EDCALO COc1ccc(OC)c(/C=C2/SC(N3CC[NH+](C)CC3)=NC2=O)c1 ZINC000013785060 441167384 /nfs/dbraw/zinc/16/73/84/441167384.db2.gz XJAIOEJCPCHSEJ-RVDMUPIBSA-N 1 2 347.440 1.922 50 10 EDCALO CN1c2ccccc2/C(=C2/SC(N3CC[NH+](C)CC3)=NC2=O)C1=O ZINC000022077445 283264518 /nfs/dbraw/zinc/26/45/18/283264518.db2.gz XOHMPPVFGVYPFH-YPKPFQOOSA-N 1 2 342.424 1.251 50 10 EDCALO COc1ccc(N2CC[NH+](CC(=O)Nc3cc(C)nn3C)CC2)cc1 ZINC000065574912 441462184 /nfs/dbraw/zinc/46/21/84/441462184.db2.gz IOAPYDARRAWULL-UHFFFAOYSA-N 1 2 343.431 1.498 50 10 EDCALO Cc1cc(C)c(N2C(=O)NC(=O)C(=CNCC[NH+](C)C)C2=O)c(C)c1 ZINC000100792519 301183125 /nfs/dbraw/zinc/18/31/25/301183125.db2.gz RVNGDTBDHXLVTP-GXDHUFHOSA-N 1 2 344.415 1.230 50 10 EDCALO COc1ccc(N2CC[NH+](CC(=O)NC(=O)NC(C)(C)C)CC2)cc1 ZINC000036380490 536694458 /nfs/dbraw/zinc/69/44/58/536694458.db2.gz NUDYDOGWDCUWLO-UHFFFAOYSA-N 1 2 348.447 1.442 50 10 EDCALO COc1ccc(/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)cc1O ZINC000019808635 202022403 /nfs/dbraw/zinc/02/24/03/202022403.db2.gz YIHPBSRHIFWERS-UVTDQMKNSA-N 1 2 333.413 1.619 50 10 EDCALO COc1ccc([NH+]2CCC(NC(=O)[C@@H](C)n3cncn3)CC2)cc1 ZINC000069779281 203049815 /nfs/dbraw/zinc/04/98/15/203049815.db2.gz DNRKRVPSCFUSNN-CYBMUJFWSA-N 1 2 329.404 1.633 50 10 EDCALO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]C1CC1 ZINC000004999634 440933560 /nfs/dbraw/zinc/93/35/60/440933560.db2.gz AAMCNXOAJLWMSC-BOPFTXTBSA-N 1 2 343.383 1.987 50 10 EDCALO COc1ccc(N2CCN(C(=O)NCCn3cc[nH+]c3)CC2)cc1 ZINC000065568905 441462141 /nfs/dbraw/zinc/46/21/41/441462141.db2.gz RLRXUVQPZJNONR-UHFFFAOYSA-N 1 2 329.404 1.424 50 10 EDCALO CNC(=O)[C@H]1Cc2ccccc2C[N@@H+]1Cc1cc2c(cc1O)OCO2 ZINC000096993520 442153732 /nfs/dbraw/zinc/15/37/32/442153732.db2.gz SXYGJIPMKGMCKE-OAHLLOKOSA-N 1 2 340.379 1.794 50 10 EDCALO CNC(=O)[C@H]1Cc2ccccc2C[N@H+]1Cc1cc2c(cc1O)OCO2 ZINC000096993520 442153736 /nfs/dbraw/zinc/15/37/36/442153736.db2.gz SXYGJIPMKGMCKE-OAHLLOKOSA-N 1 2 340.379 1.794 50 10 EDCALO O=C1NC(=O)N(C2CCCCC2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000006188454 440984506 /nfs/dbraw/zinc/98/45/06/440984506.db2.gz RNTLWPQILRERMV-SDNWHVSQSA-N 1 2 345.403 1.158 50 10 EDCALO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]C1CC1 ZINC000101842220 219167206 /nfs/dbraw/zinc/16/72/06/219167206.db2.gz AAMCNXOAJLWMSC-GZTJUZNOSA-N 1 2 343.383 1.987 50 10 EDCALO Cc1cccc(N2C(=O)NC(=O)C(=CNCCC[NH+](C)C)C2=O)c1 ZINC000019996022 441262632 /nfs/dbraw/zinc/26/26/32/441262632.db2.gz FFNVRFRNYKXXEL-SDNWHVSQSA-N 1 2 330.388 1.003 50 10 EDCALO CC[NH+](CC)CCNC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O ZINC000095483833 441935953 /nfs/dbraw/zinc/93/59/53/441935953.db2.gz FKYIZNNMFSNECQ-QXMHVHEDSA-N 1 2 348.378 1.224 50 10 EDCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)CC1 ZINC000019781816 212065561 /nfs/dbraw/zinc/06/55/61/212065561.db2.gz DINBYPRHMZUBNP-ZROIWOOFSA-N 1 2 331.397 1.633 50 10 EDCALO CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1=CNCCc1c[nH]c[nH+]1 ZINC000009972295 211137887 /nfs/dbraw/zinc/13/78/87/211137887.db2.gz AIMAJZRTBMINHV-LCYFTJDESA-N 1 2 335.371 1.725 50 10 EDCALO CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1=CNCCc1c[nH+]c[nH]1 ZINC000009972295 211137890 /nfs/dbraw/zinc/13/78/90/211137890.db2.gz AIMAJZRTBMINHV-LCYFTJDESA-N 1 2 335.371 1.725 50 10 EDCALO COC(=O)c1ncn(C[N@@H+]2CCCN(c3ccc(OC)cc3)CC2)n1 ZINC000058281182 441170315 /nfs/dbraw/zinc/17/03/15/441170315.db2.gz WSURAOYURODWNA-UHFFFAOYSA-N 1 2 345.403 1.243 50 10 EDCALO COC(=O)c1ncn(C[N@H+]2CCCN(c3ccc(OC)cc3)CC2)n1 ZINC000058281182 441170320 /nfs/dbraw/zinc/17/03/20/441170320.db2.gz WSURAOYURODWNA-UHFFFAOYSA-N 1 2 345.403 1.243 50 10 EDCALO C[NH+]1CCN(C2=NC(=O)/C(=C\c3ccc4c(c3)OCO4)S2)CC1 ZINC000020028160 282943202 /nfs/dbraw/zinc/94/32/02/282943202.db2.gz DINBYPRHMZUBNP-NTEUORMPSA-N 1 2 331.397 1.633 50 10 EDCALO COc1ccc(N2CC[NH+]([C@H](C)C(=O)N3CCOCC3)CC2)cc1 ZINC000034684274 132388230 /nfs/dbraw/zinc/38/82/30/132388230.db2.gz ZKVOLQBWOLDRHC-OAHLLOKOSA-N 1 2 333.432 1.065 50 10 EDCALO O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNCC[NH+]1CCCCC1 ZINC000100758442 219106206 /nfs/dbraw/zinc/10/62/06/219106206.db2.gz GOOQRUBLUDRSQI-SQFISAMPSA-N 1 2 342.399 1.229 50 10 EDCALO CCCCCCN1C(=O)NC(=O)C(=CNCCCn2cc[nH+]c2)C1=O ZINC000096101658 442029216 /nfs/dbraw/zinc/02/92/16/442029216.db2.gz IRQOYHBHDTVKMN-OWBHPGMISA-N 1 2 347.419 1.405 50 10 EDCALO CN(CC[NH+]1CCOCC1)C(=O)NCc1ccc2c(c1)CCCN2C ZINC000072274284 216099020 /nfs/dbraw/zinc/09/90/20/216099020.db2.gz HBSFMAUAQFSXPM-UHFFFAOYSA-N 1 2 346.475 1.543 50 10 EDCALO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]CCCO ZINC000013179528 441155455 /nfs/dbraw/zinc/15/54/55/441155455.db2.gz MGNPFJGDGGWTJB-VBKFSLOCSA-N 1 2 331.372 1.198 50 10 EDCALO CC[NH+](CC)CCNC=C1C(=O)NC(=O)N(c2ccccc2C)C1=O ZINC000100099742 219091717 /nfs/dbraw/zinc/09/17/17/219091717.db2.gz QVZBWCCBGQIKBU-WYMLVPIESA-N 1 2 344.415 1.393 50 10 EDCALO COc1ccc(N2CC[NH+](CCNC(=O)c3ccno3)CC2)cc1 ZINC000038588107 213216175 /nfs/dbraw/zinc/21/61/75/213216175.db2.gz PGYMPDGLOPXYHA-UHFFFAOYSA-N 1 2 330.388 1.235 50 10 EDCALO CN1CCc2cc([C@@H](CNC(=O)C3CC3)[NH+]3CCOCC3)ccc21 ZINC000022733327 212319816 /nfs/dbraw/zinc/31/98/16/212319816.db2.gz NDFIZKMVHNWXGZ-GOSISDBHSA-N 1 2 329.444 1.578 50 10 EDCALO CC(C)[N@H+](CC(N)=O)CC(=O)NCc1ccc(N2CCCC2)cc1 ZINC000051477057 214094904 /nfs/dbraw/zinc/09/49/04/214094904.db2.gz HHQJDILZXMZZFN-UHFFFAOYSA-N 1 2 332.448 1.099 50 10 EDCALO CC(C)[N@@H+](CC(N)=O)CC(=O)NCc1ccc(N2CCCC2)cc1 ZINC000051477057 214094906 /nfs/dbraw/zinc/09/49/06/214094906.db2.gz HHQJDILZXMZZFN-UHFFFAOYSA-N 1 2 332.448 1.099 50 10 EDCALO CC[NH+](CC)CCNC=C1C(=O)NC(=O)N(c2ccc(C)cc2)C1=O ZINC000002246610 440858920 /nfs/dbraw/zinc/85/89/20/440858920.db2.gz BYEIAFSOLOTPJA-NTCAYCPXSA-N 1 2 344.415 1.393 50 10 EDCALO COCC[NH+]=C(C)C1=C([O-])N(c2ccccc2)[NH2+]C1=CC(=O)OC ZINC000004999664 210355161 /nfs/dbraw/zinc/35/51/61/210355161.db2.gz RUYMIIDMHBLBRN-VBKFSLOCSA-N 1 2 331.372 1.462 50 10 EDCALO C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H]1COCC[N@@H+]1C1CCCC1 ZINC000193785894 240306881 /nfs/dbraw/zinc/30/68/81/240306881.db2.gz FLRUNXFCXCPHGL-CZUORRHYSA-N 1 2 348.443 1.788 50 10 EDCALO C[C@H](Cc1ccc(O)c(O)c1)NC(=O)[C@H]1COCC[N@H+]1C1CCCC1 ZINC000193785894 240306883 /nfs/dbraw/zinc/30/68/83/240306883.db2.gz FLRUNXFCXCPHGL-CZUORRHYSA-N 1 2 348.443 1.788 50 10 EDCALO CCOCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)[NH+]1CCOCC1 ZINC000020603918 286024861 /nfs/dbraw/zinc/02/48/61/286024861.db2.gz YNHLMWGCJOSTGX-KRWDZBQOSA-N 1 2 335.448 1.279 50 10 EDCALO COc1ccc(N2CCN(C(=O)C[N@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)cc1 ZINC000013113351 441153250 /nfs/dbraw/zinc/15/32/50/441153250.db2.gz ZXXCDRVVFOQELE-IYBDPMFKSA-N 1 2 347.459 1.453 50 10 EDCALO COc1ccc(N2CCN(C(=O)C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)cc1 ZINC000013113351 441153256 /nfs/dbraw/zinc/15/32/56/441153256.db2.gz ZXXCDRVVFOQELE-IYBDPMFKSA-N 1 2 347.459 1.453 50 10 EDCALO Cc1ccc(N2C(=O)NC(=O)C(=CNCCC[NH+](C)C)C2=O)cc1C ZINC000020323969 441263466 /nfs/dbraw/zinc/26/34/66/441263466.db2.gz UKOKOZLAVDIAJO-PTNGSMBKSA-N 1 2 344.415 1.311 50 10 EDCALO O=C(/C=C/c1ccc(N2CCOCC2)cc1)NCCCn1cc[nH+]c1 ZINC000079351822 442039966 /nfs/dbraw/zinc/03/99/66/442039966.db2.gz AHBNQDQVMPLEJP-QPJJXVBHSA-N 1 2 340.427 1.939 50 10 EDCALO Cc1[nH]ncc1C[NH2+]Cc1ccc(N2CCC[C@H](C(N)=O)C2)cc1 ZINC000097159382 442176744 /nfs/dbraw/zinc/17/67/44/442176744.db2.gz NSPAWENAHOEGIP-HNNXBMFYSA-N 1 2 327.432 1.710 50 10 EDCALO CN(C)c1ccc(/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)cc1 ZINC000019771086 202018819 /nfs/dbraw/zinc/01/88/19/202018819.db2.gz RRNSVDBLPXFNEG-QINSGFPZSA-N 1 2 330.457 1.970 50 10 EDCALO C[NH+]1CCN(C2=NC(=O)/C(=C3\c4ccccc4NC3=O)S2)CC1 ZINC000020841747 441266548 /nfs/dbraw/zinc/26/65/48/441266548.db2.gz BEZGZSHNEXIRDC-SEYXRHQNSA-N 1 2 328.397 1.227 50 10 EDCALO COc1ccc(N2CCC(NC(=O)NCCn3cc[nH+]c3)CC2)cc1 ZINC000069847353 442055828 /nfs/dbraw/zinc/05/58/28/442055828.db2.gz JGXCPHDNWPPMSO-UHFFFAOYSA-N 1 2 343.431 1.860 50 10 EDCALO CC(=O)N1CC[NH+](CCNC(=O)/C=C\c2ccc(N(C)C)cc2)CC1 ZINC000096258949 201375440 /nfs/dbraw/zinc/37/54/40/201375440.db2.gz CJCKCWOAKDMASS-TWGQIWQCSA-N 1 2 344.459 1.046 50 10 EDCALO CCN1C[C@H](C(=O)NC2CC[NH+](c3ccc(OC)cc3)CC2)CC1=O ZINC000069568009 203019823 /nfs/dbraw/zinc/01/98/23/203019823.db2.gz DIIHCWSOEGOUGQ-CQSZACIVSA-N 1 2 345.443 1.649 50 10 EDCALO CC[NH+](CC)CCNC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000002304229 440859793 /nfs/dbraw/zinc/85/97/93/440859793.db2.gz AGQVHIPBCKTRNS-KAMYIIQDSA-N 1 2 348.378 1.224 50 10 EDCALO CN(Cc1ccc(N2CCOCC2)cc1)C(=O)NCCn1cc[nH+]c1 ZINC000044966630 440927983 /nfs/dbraw/zinc/92/79/83/440927983.db2.gz HMISZORWZWBSRG-UHFFFAOYSA-N 1 2 343.431 1.561 50 10 EDCALO COc1ccc(N2CCN(C(=O)NCCCn3cc[nH+]c3)CC2)cc1 ZINC000009317595 441104537 /nfs/dbraw/zinc/10/45/37/441104537.db2.gz MZZZCEZGCQUFNB-UHFFFAOYSA-N 1 2 343.431 1.814 50 10 EDCALO Cc1cc(=O)oc2c1ccc(O)c2C[NH2+][C@]1(C)CCS(=O)(=O)C1 ZINC000009485094 441106226 /nfs/dbraw/zinc/10/62/26/441106226.db2.gz BEYQGYHNQVCZCN-MRXNPFEDSA-N 1 2 337.397 1.474 50 10 EDCALO COc1ccc(/C=C2/SC(N3CC[NH+](C)CC3)=NC2=O)cc1OC ZINC000012436896 441133407 /nfs/dbraw/zinc/13/34/07/441133407.db2.gz UFGZHNAAQZTLQP-RVDMUPIBSA-N 1 2 347.440 1.922 50 10 EDCALO CC(NCC[NH+]1CCOCC1)=C1C(=O)N(c2ccccc2)N=C1C ZINC000100422901 441151727 /nfs/dbraw/zinc/15/17/27/441151727.db2.gz PLLQJUCORDUOPM-VKAVYKQESA-N 1 2 328.416 1.605 50 10 EDCALO CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1=CNCCc1c[nH]c[nH+]1 ZINC000101771980 204022604 /nfs/dbraw/zinc/02/26/04/204022604.db2.gz AIMAJZRTBMINHV-UKTHLTGXSA-N 1 2 335.371 1.725 50 10 EDCALO CC1=NN(c2nc3ccccc3[nH]2)C(=O)C1=CNCCc1c[nH+]c[nH]1 ZINC000101771980 204022608 /nfs/dbraw/zinc/02/26/08/204022608.db2.gz AIMAJZRTBMINHV-UKTHLTGXSA-N 1 2 335.371 1.725 50 10 EDCALO COc1ccc(N2CCN(c3cc(OC)[nH+]c(N)n3)[C@H](C)C2)cc1 ZINC000095374758 441915882 /nfs/dbraw/zinc/91/58/82/441915882.db2.gz GXGYWPBXYOAYDJ-GFCCVEGCSA-N 1 2 329.404 1.791 50 10 EDCALO COc1ccc(N2CCN(c3cc(OC)nc(N)[nH+]3)[C@H](C)C2)cc1 ZINC000095374758 441915888 /nfs/dbraw/zinc/91/58/88/441915888.db2.gz GXGYWPBXYOAYDJ-GFCCVEGCSA-N 1 2 329.404 1.791 50 10 EDCALO COc1ccc([NH+]2CCC(NS(=O)(=O)N(C)C(C)C)CC2)cc1 ZINC000065537992 441455316 /nfs/dbraw/zinc/45/53/16/441455316.db2.gz VZAPAWSPGWOEQT-UHFFFAOYSA-N 1 2 341.477 1.839 50 10 EDCALO O=C1/C(=C/c2ccccn2)SC(=S)N1CC[NH+]1CCOCC1 ZINC000022024986 202077841 /nfs/dbraw/zinc/07/78/41/202077841.db2.gz OOMRXDYPEWLKRA-QBFSEMIESA-N 1 2 335.454 1.615 50 10 EDCALO O=C1/C(=C\c2ccccn2)SC(=S)N1CC[NH+]1CCOCC1 ZINC000096930793 442151306 /nfs/dbraw/zinc/15/13/06/442151306.db2.gz OOMRXDYPEWLKRA-ACCUITESSA-N 1 2 335.454 1.615 50 10 EDCALO COc1ccc(OC)c(/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)c1 ZINC000019809569 212071029 /nfs/dbraw/zinc/07/10/29/212071029.db2.gz XJAIOEJCPCHSEJ-PTNGSMBKSA-N 1 2 347.440 1.922 50 10 EDCALO Cc1ccccc1N1C(=O)NC(=O)C(=CNCCC[NH+](C)C)C1=O ZINC000019994514 441262719 /nfs/dbraw/zinc/26/27/19/441262719.db2.gz KHOIZJDZBVOCCS-ACCUITESSA-N 1 2 330.388 1.003 50 10 EDCALO CC(NCC[NH+]1CCOCC1)=C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000100422912 219099404 /nfs/dbraw/zinc/09/94/04/219099404.db2.gz WFAJHNNBLZNPMC-LGMDPLHJSA-N 1 2 346.406 1.744 50 10 EDCALO COc1cccc(/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)c1O ZINC000019808100 212071382 /nfs/dbraw/zinc/07/13/82/212071382.db2.gz MOOFOXMGUIYONL-RAXLEYEMSA-N 1 2 333.413 1.619 50 10 EDCALO COc1cc(Br)cc(C[NH+]2CCN(C=O)CC2)c1O ZINC000019634335 212052993 /nfs/dbraw/zinc/05/29/93/212052993.db2.gz SGZZNFAROUUEIP-UHFFFAOYSA-N 1 2 329.194 1.437 50 10 EDCALO CC[NH+](CC)CCNC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000002309195 440860545 /nfs/dbraw/zinc/86/05/45/440860545.db2.gz KJHNBYBPLKUVEH-OWBHPGMISA-N 1 2 330.388 1.085 50 10 EDCALO COc1cc(/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)ccc1O ZINC000019842078 212075283 /nfs/dbraw/zinc/07/52/83/212075283.db2.gz AEKZDOWPVQUPHV-UVTDQMKNSA-N 1 2 333.413 1.619 50 10 EDCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(C)C2=O)cc1 ZINC000002590480 440867100 /nfs/dbraw/zinc/86/71/00/440867100.db2.gz RQZNHCVBMFZFFX-JLHYYAGUSA-N 1 2 332.429 1.702 50 10 EDCALO Oc1cc2c(cc1CN1CC[NH+](Cc3ccncc3)CC1)OCO2 ZINC000022794602 212324562 /nfs/dbraw/zinc/32/45/62/212324562.db2.gz WYVBTXYJVHKETF-UHFFFAOYSA-N 1 2 327.384 1.834 50 10 EDCALO COc1ccc(/C=C2\SC(N3CC[NH+](C)CC3)=NC2=O)c(OC)c1 ZINC000019842069 212075576 /nfs/dbraw/zinc/07/55/76/212075576.db2.gz TYRRNWYJVCUJEM-GDNBJRDFSA-N 1 2 347.440 1.922 50 10 EDCALO COc1ccc([NH+]2CCC(NC(=O)NCC(C)(C)C(N)=O)CC2)cc1 ZINC000069654848 442002217 /nfs/dbraw/zinc/00/22/17/442002217.db2.gz MZXCZAAIDYBBOJ-UHFFFAOYSA-N 1 2 348.447 1.475 50 10 EDCALO C[NH+](C)c1ccc(NC=C2C(=O)NC(=S)N(C3CC3)C2=O)cc1 ZINC000005100935 210389809 /nfs/dbraw/zinc/38/98/09/210389809.db2.gz IAZWQWGLPITWNJ-UKTHLTGXSA-N 1 2 330.413 1.454 50 10 EDCALO O=C1NC(=O)C(=Cc2[nH+]c(-c3ccccc3)n3ccccc23)C(=O)N1 ZINC000001280977 440840448 /nfs/dbraw/zinc/84/04/48/440840448.db2.gz XFXSRHLTLBAOAF-UHFFFAOYSA-N 1 2 332.319 1.751 50 10 EDCALO CN1CCCc2cc([C@@H](CNC(=O)C3CC3)[NH+]3CCOCC3)ccc21 ZINC000013008303 441151653 /nfs/dbraw/zinc/15/16/53/441151653.db2.gz JLAJLNFPRJXCBG-LJQANCHMSA-N 1 2 343.471 1.969 50 10 EDCALO CN1CCCc2cc(/C=C/C(=O)NCC[NH+]3CCOCC3)ccc21 ZINC000058378460 441187334 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