smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)cc1 ZINC000004834455 204080136 /nfs/dbraw/zinc/08/01/36/204080136.db2.gz LDBOBQIGKXLDJY-NBVRZTHBSA-N 1 2 394.500 3.277 50 10 GGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000005694983 204147286 /nfs/dbraw/zinc/14/72/86/204147286.db2.gz JEGBOQVQLTXPBM-RGEXLXHISA-N 1 2 392.459 3.420 50 10 GGCALO COc1ccc(-c2noc(C[N@H+]3CCN(c4ccc(OC)cc4)C[C@H]3C)n2)cc1 ZINC000039485326 132391455 /nfs/dbraw/zinc/39/14/55/132391455.db2.gz OOFWSUTXHJDHQJ-MRXNPFEDSA-N 1 2 394.475 3.465 50 10 GGCALO COc1ccc(-c2noc(C[N@@H+]3CCN(c4ccc(OC)cc4)C[C@H]3C)n2)cc1 ZINC000039485326 132391457 /nfs/dbraw/zinc/39/14/57/132391457.db2.gz OOFWSUTXHJDHQJ-MRXNPFEDSA-N 1 2 394.475 3.465 50 10 GGCALO O=C(NCc1ccc(N2CCCCC2)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000020819823 136203006 /nfs/dbraw/zinc/20/30/06/136203006.db2.gz MVNKSWXBKASRBK-UHFFFAOYSA-N 1 2 393.531 3.439 50 10 GGCALO COc1ccc(N2CCN(C(=O)CCc3cn4ccccc4[nH+]3)[C@@H](C)C2)cc1 ZINC000072463846 536679964 /nfs/dbraw/zinc/67/99/64/536679964.db2.gz HZYCRWLKGWTSSC-KRWDZBQOSA-N 1 2 378.476 3.013 50 10 GGCALO C[NH+](C)Cc1c(O)ccc(C(=O)COc2ccccc2Br)c1O ZINC000019879511 564304317 /nfs/dbraw/zinc/30/43/17/564304317.db2.gz PLSPLOASFAOPPT-UHFFFAOYSA-N 1 2 380.238 3.184 50 10 GGCALO CC[NH+]1CCN(C2=NC(=O)/C(=C\c3ccc(Br)cc3)S2)CC1 ZINC000020507108 564306376 /nfs/dbraw/zinc/30/63/76/564306376.db2.gz SHITXLDGTMSDJR-SDNWHVSQSA-N 1 2 380.311 3.057 50 10 GGCALO O=C1/C(=C/c2ccco2)SC(=S)N1C[NH+]1CCN(c2ccccc2)CC1 ZINC000019795193 570220006 /nfs/dbraw/zinc/22/00/06/570220006.db2.gz RIFJOMPBCKRJGO-LGMDPLHJSA-N 1 2 385.514 3.261 50 10 GGCALO COc1ccc(OC)c(C(=O)c2coc3ccc(O)c(C[NH+]4CCOCC4)c23)c1 ZINC000019830714 570223301 /nfs/dbraw/zinc/22/33/01/570223301.db2.gz HEFRYOSFVSUCDR-UHFFFAOYSA-N 1 2 397.427 3.219 50 10 GGCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccccc3OCc3ccccc3)S2)CC1 ZINC000019842439 570225286 /nfs/dbraw/zinc/22/52/86/570225286.db2.gz AMIUOCAWWZYPMD-HKWRFOASSA-N 1 2 393.512 3.483 50 10 GGCALO O=C1/C(=C/c2c[nH]c3ccccc23)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000020265266 570250704 /nfs/dbraw/zinc/25/07/04/570250704.db2.gz DSTNUGUBMQHSBX-ATVHPVEESA-N 1 2 387.530 3.091 50 10 GGCALO COc1cccc(CN2CC[N@H+](Cc3cc(Cl)ccc3O)C[C@H]2CCO)c1 ZINC000104554303 570260241 /nfs/dbraw/zinc/26/02/41/570260241.db2.gz WRQYFORPWJPUSH-LJQANCHMSA-N 1 2 390.911 3.123 50 10 GGCALO COc1cccc(CN2CC[N@@H+](Cc3cc(Cl)ccc3O)C[C@H]2CCO)c1 ZINC000104554303 570260242 /nfs/dbraw/zinc/26/02/42/570260242.db2.gz WRQYFORPWJPUSH-LJQANCHMSA-N 1 2 390.911 3.123 50 10 GGCALO COc1cccc(C[N@@H+]2CCN(Cc3cc(Cl)ccc3O)C[C@H]2CCO)c1 ZINC000104554303 570260243 /nfs/dbraw/zinc/26/02/43/570260243.db2.gz WRQYFORPWJPUSH-LJQANCHMSA-N 1 2 390.911 3.123 50 10 GGCALO COc1cccc(C[N@H+]2CCN(Cc3cc(Cl)ccc3O)C[C@H]2CCO)c1 ZINC000104554303 570260244 /nfs/dbraw/zinc/26/02/44/570260244.db2.gz WRQYFORPWJPUSH-LJQANCHMSA-N 1 2 390.911 3.123 50 10 GGCALO CN1CCc2cc([C@H](CNC(=O)CCC3CCCC3)[NH+]3CCOCC3)ccc21 ZINC000022733198 570541094 /nfs/dbraw/zinc/54/10/94/570541094.db2.gz SEMSPHFAWGOWFT-QFIPXVFZSA-N 1 2 385.552 3.139 50 10 GGCALO CN1CCc2cc([C@H](CNC(=O)c3cccc(Cl)c3)[NH+]3CCOCC3)ccc21 ZINC000022733428 570541301 /nfs/dbraw/zinc/54/13/01/570541301.db2.gz DGWIKSQTLGASJB-NRFANRHFSA-N 1 2 399.922 3.136 50 10 GGCALO Cc1cc(C)cc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c1 ZINC000022733355 570541510 /nfs/dbraw/zinc/54/15/10/570541510.db2.gz XPKXTLARZVXKOQ-HSZRJFAPSA-N 1 2 393.531 3.099 50 10 GGCALO COc1ccc(N2CC[NH+](CC(=O)Nc3cc(Cl)ccc3OC)CC2)cc1 ZINC000054225166 570676814 /nfs/dbraw/zinc/67/68/14/570676814.db2.gz ORLMGYHKZLJYBM-UHFFFAOYSA-N 1 2 389.883 3.118 50 10 GGCALO O=C1CCCN1CCC[NH2+]Cc1c(O)ccc2c(-c3ccccc3)cc(=O)oc21 ZINC000013624339 570763457 /nfs/dbraw/zinc/76/34/57/570763457.db2.gz IBEAFUCNKOQMMX-UHFFFAOYSA-N 1 2 392.455 3.268 50 10 GGCALO O=C(NCc1ccc(N2CCCC2)cc1)c1ccc(C[NH+]2CCOCC2)cc1 ZINC000013672668 570770843 /nfs/dbraw/zinc/77/08/43/570770843.db2.gz FZCZGCRLJIEJCF-UHFFFAOYSA-N 1 2 379.504 3.049 50 10 GGCALO Cc1oc2ccc(O)c(C[NH+]3CCOCC3)c2c1C(=O)NCc1ccccc1 ZINC000019794005 1399338934 /nfs/dbraw/zinc/33/89/34/1399338934.db2.gz WRWYAHXRPFNCSF-UHFFFAOYSA-N 1 2 380.444 3.209 50 10 GGCALO COc1ccc(N2CC[NH+]([C@H](CNC(=O)C(C)(C)C)c3ccco3)CC2)cc1 ZINC000056946090 1407479781 /nfs/dbraw/zinc/47/97/81/1407479781.db2.gz XNPLNPHCIRLMQO-LJQANCHMSA-N 1 2 385.508 3.314 50 10 GGCALO COc1ccc(N2CC[NH+](Cc3cc(=O)oc4cc(C)cc(O)c34)CC2)cc1 ZINC000095481516 1410314560 /nfs/dbraw/zinc/31/45/60/1410314560.db2.gz DQXBANHXTGPONS-UHFFFAOYSA-N 1 2 380.444 3.138 50 10 GGCALO COc1ccc(-c2cc3ccc(O)c(C[NH+]4CCOCC4)c3oc2=O)cc1OC ZINC000020605057 206295953 /nfs/dbraw/zinc/29/59/53/206295953.db2.gz KBJOQWOPGHRBIG-UHFFFAOYSA-N 1 2 397.427 3.015 50 10 GGCALO CCCCn1c(C)c(C(=O)OCC)c2c1ccc(O)c2CN1CC[NH+](C)CC1 ZINC000019372266 207119925 /nfs/dbraw/zinc/11/99/25/207119925.db2.gz UJWSRLRJLUNLAT-UHFFFAOYSA-N 1 2 387.524 3.380 50 10 GGCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccccc1O ZINC000019842247 207166307 /nfs/dbraw/zinc/16/63/07/207166307.db2.gz ACFAIFGLJWGVNO-RGEXLXHISA-N 1 2 379.485 3.180 50 10 GGCALO CCN1CC[NH+](Cc2c3c(ccc2O)oc(C)c3C(=O)NC2CCCC2)CC1 ZINC000019794029 207163301 /nfs/dbraw/zinc/16/33/01/207163301.db2.gz OZDRHMOOYPCCNI-UHFFFAOYSA-N 1 2 385.508 3.257 50 10 GGCALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3cccc(Br)c3)S2)CC1 ZINC000020146388 207180006 /nfs/dbraw/zinc/18/00/06/207180006.db2.gz QVAYJYGAOVTEAF-KAMYIIQDSA-N 1 2 380.311 3.057 50 10 GGCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)S2)CC1 ZINC000020357985 207190104 /nfs/dbraw/zinc/19/01/04/207190104.db2.gz MFWRRUUISSOMOX-HKWRFOASSA-N 1 2 393.512 3.483 50 10 GGCALO Cc1cc(=O)oc2c1ccc(O)c2CNc1ccc(C[NH+]2CCOCC2)cc1 ZINC000020573478 207204408 /nfs/dbraw/zinc/20/44/08/207204408.db2.gz VFGXPUYUFJCCIQ-UHFFFAOYSA-N 1 2 380.444 3.251 50 10 GGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000100791781 208380425 /nfs/dbraw/zinc/38/04/25/208380425.db2.gz BNNUFBYKHRMADK-XMHGGMMESA-N 1 2 392.459 3.107 50 10 aggregator GGCALO CN1CCCc2cc([C@H](CNC(=O)c3ccc(F)cc3)[NH+]3CCOCC3)ccc21 ZINC000013008309 536397239 /nfs/dbraw/zinc/39/72/39/536397239.db2.gz DZYOYJUNXSXGKU-QFIPXVFZSA-N 1 2 397.494 3.011 50 10 GGCALO CN1CCCc2cc([C@@H](CNC(=O)c3ccc(F)cc3)[NH+]3CCOCC3)ccc21 ZINC000013008307 536397706 /nfs/dbraw/zinc/39/77/06/536397706.db2.gz DZYOYJUNXSXGKU-JOCHJYFZSA-N 1 2 397.494 3.011 50 10 GGCALO COc1ccc(C[N@H+]2CCN(Cc3ccccc3O)C[C@H]2CCO)c(C)c1C ZINC000104433428 570258798 /nfs/dbraw/zinc/25/87/98/570258798.db2.gz IYPUZTZDZMAANX-OAQYLSRUSA-N 1 2 384.520 3.086 50 10 GGCALO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]Cc1cccs1 ZINC000004999644 570422936 /nfs/dbraw/zinc/42/29/36/570422936.db2.gz TZRICCZDJXZUET-UYRXBGFRSA-N 1 2 399.472 3.086 50 10 GGCALO COc1ccc(-c2noc(C[N@H+]3CCN(c4ccc(OC)cc4)C[C@@H]3C)n2)cc1 ZINC000055282250 570690311 /nfs/dbraw/zinc/69/03/11/570690311.db2.gz OOFWSUTXHJDHQJ-INIZCTEOSA-N 1 2 394.475 3.465 50 10 GGCALO COc1ccc(-c2noc(C[N@@H+]3CCN(c4ccc(OC)cc4)C[C@@H]3C)n2)cc1 ZINC000055282250 570690313 /nfs/dbraw/zinc/69/03/13/570690313.db2.gz OOFWSUTXHJDHQJ-INIZCTEOSA-N 1 2 394.475 3.465 50 10 GGCALO COC(=O)c1sc2nc(N3CCCCC3)c3c(c2c1N)CC(C)(C)[N@H+](C)C3 ZINC000013116083 570746914 /nfs/dbraw/zinc/74/69/14/570746914.db2.gz XMGHDGHNAIRUKD-UHFFFAOYSA-N 1 2 388.537 3.422 50 10 GGCALO COC(=O)c1sc2nc(N3CCCCC3)c3c(c2c1N)CC(C)(C)[N@@H+](C)C3 ZINC000013116083 570746915 /nfs/dbraw/zinc/74/69/15/570746915.db2.gz XMGHDGHNAIRUKD-UHFFFAOYSA-N 1 2 388.537 3.422 50 10 GGCALO C[NH+]1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)S2)CC1 ZINC000023109648 570907255 /nfs/dbraw/zinc/90/72/55/570907255.db2.gz SEUIEHXMIMPYRZ-SFQUDFHCSA-N 1 2 398.444 3.073 50 10 GGCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1cccc(O)c1 ZINC000033339036 570989451 /nfs/dbraw/zinc/98/94/51/570989451.db2.gz GOMJVUOOUNURJJ-XMHGGMMESA-N 1 2 379.485 3.180 50 10 GGCALO Cc1ccc(C[NH+]2CCN(C3=NC(=O)/C(=C/c4cccnc4)S3)CC2)cc1 ZINC000071785168 1409823877 /nfs/dbraw/zinc/82/38/77/1409823877.db2.gz IQWAWAXPBXHVHF-UYRXBGFRSA-N 1 2 378.501 3.178 50 10 GGCALO C[NH+](C)c1ccc(NC=C2C(=O)NC(=O)N(CCC3=CCCCC3)C2=O)cc1 ZINC000017971829 210211211 /nfs/dbraw/zinc/21/12/11/210211211.db2.gz OHNGUUVGPAAKLS-JXAWBTAJSA-N 1 2 382.464 3.017 50 10 GGCALO Cc1ccccc1C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)[NH+]1CCOCC1 ZINC000016838269 210199171 /nfs/dbraw/zinc/19/91/71/210199171.db2.gz FFXKQKPLYHMKEO-QHCPKHFHSA-N 1 2 393.531 3.181 50 10 GGCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1ccccc1O ZINC000015401545 210156720 /nfs/dbraw/zinc/15/67/20/210156720.db2.gz ACFAIFGLJWGVNO-XMHGGMMESA-N 1 2 379.485 3.180 50 10 GGCALO COc1ccc(N2CC[NH+](CC(=O)N[C@H](C)c3cc(C)ccc3C)CC2)cc1 ZINC000013323431 210057549 /nfs/dbraw/zinc/05/75/49/210057549.db2.gz CBAWQSDWMXUIEQ-LJQANCHMSA-N 1 2 381.520 3.311 50 10 GGCALO O=C1/C(=C/c2cccc3cccnc23)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000013014543 210047585 /nfs/dbraw/zinc/04/75/85/210047585.db2.gz QPPPDAOSARYALU-VKAVYKQESA-N 1 2 399.541 3.158 50 10 GGCALO CCN(CC)c1ccc(CNC(=O)c2ccc(C[NH+]3CCOCC3)cc2)cc1 ZINC000072446739 211120888 /nfs/dbraw/zinc/12/08/88/211120888.db2.gz PBIXCAFEAUDGEP-UHFFFAOYSA-N 1 2 381.520 3.295 50 10 GGCALO COc1ccccc1C[NH+]1CCN(Cc2cc(Br)ccc2O)CC1 ZINC000019792256 210298440 /nfs/dbraw/zinc/29/84/40/210298440.db2.gz JBWBMQSYTWNWEO-UHFFFAOYSA-N 1 2 391.309 3.481 50 10 GGCALO COc1ccccc1CN1CC[NH+](Cc2cc(Br)ccc2O)CC1 ZINC000019792256 210298444 /nfs/dbraw/zinc/29/84/44/210298444.db2.gz JBWBMQSYTWNWEO-UHFFFAOYSA-N 1 2 391.309 3.481 50 10 GGCALO Cc1oc2ccc(O)c(C[NH+]3CCN(C)CC3)c2c1C(=O)NCc1ccccc1 ZINC000019794020 210298250 /nfs/dbraw/zinc/29/82/50/210298250.db2.gz ATDCFPVVNXUWOT-UHFFFAOYSA-N 1 2 393.487 3.124 50 10 GGCALO CC[NH+]1CCN(Cc2cc(Br)cc(Br)c2O)CC1 ZINC000019635117 210277246 /nfs/dbraw/zinc/27/72/46/210277246.db2.gz WZCBGCQORJMSOR-UHFFFAOYSA-N 1 2 378.108 3.055 50 10 GGCALO C[NH+](C)Cc1c(O)ccc(C(=O)COc2ccc(Br)cc2)c1O ZINC000025559217 564339903 /nfs/dbraw/zinc/33/99/03/564339903.db2.gz VFTNDVWEORYJEL-UHFFFAOYSA-N 1 2 380.238 3.184 50 10 GGCALO COc1ccc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc1C[NH+]1CCOCC1 ZINC000006489737 570449578 /nfs/dbraw/zinc/44/95/78/570449578.db2.gz ISMVZPAOMYSLSV-RCCKNPSSSA-N 1 2 391.471 3.334 50 10 GGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)cc1 ZINC000008744358 570539661 /nfs/dbraw/zinc/53/96/61/570539661.db2.gz XWKCUXNJDHXGFJ-NBVRZTHBSA-N 1 2 384.480 3.240 50 10 GGCALO CCCCCCN1C(=O)NC(=O)C(=CNc2ccc([NH+](CC)CC)cc2)C1=O ZINC000006782985 570589952 /nfs/dbraw/zinc/58/99/52/570589952.db2.gz ZGIRXGPPFSTNHA-SDXDJHTJSA-N 1 2 386.496 3.487 50 10 GGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000005947554 570807881 /nfs/dbraw/zinc/80/78/81/570807881.db2.gz NDHQPJYMZNGNOZ-AQTBWJFISA-N 1 2 396.422 3.251 50 10 GGCALO COc1ccc(N2CC[NH+]([C@@H](CNC(=O)C(C)(C)C)c3ccco3)CC2)cc1 ZINC000056946089 1407479844 /nfs/dbraw/zinc/47/98/44/1407479844.db2.gz XNPLNPHCIRLMQO-IBGZPJMESA-N 1 2 385.508 3.314 50 10 GGCALO COc1cc([C@@H](Nc2cccc[nH+]2)c2cc3c(cc2O)OCO3)cc(OC)c1O ZINC000001586980 212249809 /nfs/dbraw/zinc/24/98/09/212249809.db2.gz OIDNTCANBLLREE-HXUWFJFHSA-N 1 2 396.399 3.440 50 10 GGCALO O=c1cc(C[NH+]2CCN(c3cccc(Cl)c3)CC2)c2ccc(O)c(O)c2o1 ZINC000054219979 212131950 /nfs/dbraw/zinc/13/19/50/212131950.db2.gz IXFSHHDRVOOJGA-UHFFFAOYSA-N 1 2 386.835 3.180 50 10 biogenic GGCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCN(C)CC4)c23)cc1 ZINC000218127379 212113961 /nfs/dbraw/zinc/11/39/61/212113961.db2.gz RMWIVORSAIIDAU-UHFFFAOYSA-N 1 2 380.444 3.125 50 10 biogenic GGCALO COc1ccc(C(=O)c2coc3ccc(O)c(CN4CC[NH+](C)CC4)c23)cc1 ZINC000218127379 212113965 /nfs/dbraw/zinc/11/39/65/212113965.db2.gz RMWIVORSAIIDAU-UHFFFAOYSA-N 1 2 380.444 3.125 50 10 biogenic GGCALO O=C1/C(=C\c2ccc3ncccc3c2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000013686385 221280696 /nfs/dbraw/zinc/28/06/96/221280696.db2.gz NBGPPSDEZUVUMA-NBVRZTHBSA-N 1 2 399.541 3.158 50 10 GGCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C/c1ccc(O)cc1 ZINC000013839757 221292188 /nfs/dbraw/zinc/29/21/88/221292188.db2.gz FZAZJEGYSQLMGX-XMHGGMMESA-N 1 2 379.485 3.180 50 10 GGCALO Cc1cccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)c1 ZINC000016838372 221372414 /nfs/dbraw/zinc/37/24/14/221372414.db2.gz FSMSQHKWJMTITL-HSZRJFAPSA-N 1 2 393.531 3.181 50 10 GGCALO COC(=O)Cc1c(C)c2ccc(O)c(C[N@H+](C)Cc3ccccc3)c2oc1=O ZINC000085879929 222324734 /nfs/dbraw/zinc/32/47/34/222324734.db2.gz WQIYKDMALCBQJY-UHFFFAOYSA-N 1 2 381.428 3.155 50 10 biogenic GGCALO COC(=O)Cc1c(C)c2ccc(O)c(C[N@@H+](C)Cc3ccccc3)c2oc1=O ZINC000085879929 222324738 /nfs/dbraw/zinc/32/47/38/222324738.db2.gz WQIYKDMALCBQJY-UHFFFAOYSA-N 1 2 381.428 3.155 50 10 biogenic GGCALO CN1CCCc2cc([C@@H](CNC(=O)c3ccccc3F)[NH+]3CCOCC3)ccc21 ZINC000013008299 536397774 /nfs/dbraw/zinc/39/77/74/536397774.db2.gz BUDZQTZEABYLGD-JOCHJYFZSA-N 1 2 397.494 3.011 50 10 GGCALO COc1cccc(CN2CC[NH+](Cc3cc(Br)ccc3O)CC2)c1 ZINC000019362125 564303451 /nfs/dbraw/zinc/30/34/51/564303451.db2.gz MDVAHUGCCUVBPY-UHFFFAOYSA-N 1 2 391.309 3.481 50 10 GGCALO O=C1/C(=C\c2ccco2)SC(=S)N1C[NH+]1CCN(c2ccccc2)CC1 ZINC000020163981 570245705 /nfs/dbraw/zinc/24/57/05/570245705.db2.gz RIFJOMPBCKRJGO-GHRIWEEISA-N 1 2 385.514 3.261 50 10 GGCALO CCc1cc2c(-c3ccccc3)cc(=O)oc2c(CN2CC[NH+](C)CC2)c1O ZINC000020229609 570249084 /nfs/dbraw/zinc/24/90/84/570249084.db2.gz LEKRUGVRIYDHSO-UHFFFAOYSA-N 1 2 378.472 3.475 50 10 GGCALO CCc1cc2c(-c3ccccc3)cc(=O)oc2c(C[NH+]2CCN(C)CC2)c1O ZINC000020229609 570249087 /nfs/dbraw/zinc/24/90/87/570249087.db2.gz LEKRUGVRIYDHSO-UHFFFAOYSA-N 1 2 378.472 3.475 50 10 GGCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)CC1 ZINC000020393824 570254009 /nfs/dbraw/zinc/25/40/09/570254009.db2.gz PAVPJJTWKTZFJH-ATVHPVEESA-N 1 2 398.444 3.073 50 10 GGCALO COc1cccc(C(=O)c2coc3ccc(O)c(CN4CC[NH+](C)CC4)c23)c1 ZINC000604419612 570363426 /nfs/dbraw/zinc/36/34/26/570363426.db2.gz JZJHUOCHMKQOJT-UHFFFAOYSA-N 1 2 380.444 3.125 50 10 GGCALO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]Cc1cccc(OC)c1 ZINC000004736901 570400039 /nfs/dbraw/zinc/40/00/39/570400039.db2.gz RSBDQEWOTDDUEQ-QNGOZBTKSA-N 1 2 393.443 3.025 50 10 GGCALO CC(NCCc1c[nH]c[nH+]1)=C1C(=O)N(c2ccc(F)cc2)N=C1c1ccccc1 ZINC000004999674 570422904 /nfs/dbraw/zinc/42/29/04/570422904.db2.gz VCUKLXAVKUDTSG-HKWRFOASSA-N 1 2 389.434 3.406 50 10 GGCALO CC(NCCc1c[nH+]c[nH]1)=C1C(=O)N(c2ccc(F)cc2)N=C1c1ccccc1 ZINC000004999674 570422907 /nfs/dbraw/zinc/42/29/07/570422907.db2.gz VCUKLXAVKUDTSG-HKWRFOASSA-N 1 2 389.434 3.406 50 10 GGCALO CC(NCCSCc1[nH]c[nH+]c1C)=C1C(=O)N(c2ccc(F)cc2)N=C1C ZINC000004999618 570422974 /nfs/dbraw/zinc/42/29/74/570422974.db2.gz JRMQWBSCFMTQRJ-AQTBWJFISA-N 1 2 387.484 3.377 50 10 GGCALO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]Cc1ccc(OC)cc1 ZINC000004999642 570423072 /nfs/dbraw/zinc/42/30/72/570423072.db2.gz NRSDBDAKDXBKEL-QNGOZBTKSA-N 1 2 393.443 3.025 50 10 GGCALO COC(=O)C=C1[NH2+]N(c2ccc(OC)cc2)C([O-])=C1C(C)=[NH+]Cc1ccccc1 ZINC000004999641 570423084 /nfs/dbraw/zinc/42/30/84/570423084.db2.gz DDDZBSFKYRMDAL-QNGOZBTKSA-N 1 2 393.443 3.025 50 10 GGCALO COc1ccc(/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000026688746 570427757 /nfs/dbraw/zinc/42/77/57/570427757.db2.gz QEVQETMJMPMJEP-HMMYKYKNSA-N 1 2 393.512 3.483 50 10 GGCALO COc1ccc(-c2cc(=O)oc3c2ccc(O)c3C[NH2+]C[C@@H]2CCCO2)cc1 ZINC000006670099 570528191 /nfs/dbraw/zinc/52/81/91/570528191.db2.gz WUDMTHJFIHEANE-INIZCTEOSA-N 1 2 381.428 3.443 50 10 GGCALO CN(C)c1ccc(/C=C/CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc1 ZINC000019634149 570536265 /nfs/dbraw/zinc/53/62/65/570536265.db2.gz FMHLCVWSUUZXQI-ONEGZZNKSA-N 1 2 379.504 3.312 50 10 GGCALO C[NH+]1CCN(C2=NC(=O)/C(=C\c3ccc(OCc4ccccc4)cc3)S2)CC1 ZINC000023109665 570907420 /nfs/dbraw/zinc/90/74/20/570907420.db2.gz MFWRRUUISSOMOX-HMMYKYKNSA-N 1 2 393.512 3.483 50 10 GGCALO O=C1N=C(N2CC[NH+](Cc3ccc(F)cc3)CC2)S/C1=C\c1ccc(O)cc1 ZINC000023115531 570908591 /nfs/dbraw/zinc/90/85/91/570908591.db2.gz LJMABELPNXEOFV-UYRXBGFRSA-N 1 2 397.475 3.319 50 10 GGCALO COc1ccc(C[N@@H+]2CCN(Cc3ccccc3O)C[C@@H]2CCO)c(C)c1C ZINC000019228568 570964628 /nfs/dbraw/zinc/96/46/28/570964628.db2.gz IYPUZTZDZMAANX-NRFANRHFSA-N 1 2 384.520 3.086 50 10 GGCALO COc1ccc(C[N@H+]2CCN(Cc3ccccc3O)C[C@@H]2CCO)c(C)c1C ZINC000019228568 570964629 /nfs/dbraw/zinc/96/46/29/570964629.db2.gz IYPUZTZDZMAANX-NRFANRHFSA-N 1 2 384.520 3.086 50 10 GGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc1 ZINC000002586851 1398312754 /nfs/dbraw/zinc/31/27/54/1398312754.db2.gz BNNUFBYKHRMADK-RGEXLXHISA-N 1 2 392.459 3.107 50 10 GGCALO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]CCc1cccs1 ZINC000004736922 204070271 /nfs/dbraw/zinc/07/02/71/204070271.db2.gz SZZPSCAOCLVBBA-RGEXLXHISA-N 1 2 383.473 3.120 50 10 GGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000004834491 204081232 /nfs/dbraw/zinc/08/12/32/204081232.db2.gz YXIFHXSSASDIOC-SSZFMOIBSA-N 1 2 396.422 3.251 50 10 GGCALO Cc1cccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)c1 ZINC000016838374 204602056 /nfs/dbraw/zinc/60/20/56/204602056.db2.gz FSMSQHKWJMTITL-QHCPKHFHSA-N 1 2 393.531 3.181 50 10 GGCALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(Br)cc3)S2)CC1 ZINC000019842461 204688164 /nfs/dbraw/zinc/68/81/64/204688164.db2.gz SHITXLDGTMSDJR-KAMYIIQDSA-N 1 2 380.311 3.057 50 10 GGCALO Cc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1 ZINC000013008364 136200738 /nfs/dbraw/zinc/20/07/38/136200738.db2.gz LTPYYRFPHOOMCI-HSZRJFAPSA-N 1 2 393.531 3.181 50 10 GGCALO CN1CCCc2cc([C@H](CNC(=O)c3cccc(F)c3)[NH+]3CCOCC3)ccc21 ZINC000013008321 536397336 /nfs/dbraw/zinc/39/73/36/536397336.db2.gz RDPMCBIZPBAJCN-QFIPXVFZSA-N 1 2 397.494 3.011 50 10 GGCALO C[N@@H+]1CCCN(Cc2cc(Br)cc(Br)c2O)CC1 ZINC000019633960 564303536 /nfs/dbraw/zinc/30/35/36/564303536.db2.gz FFNRHQQYFTXTMS-UHFFFAOYSA-N 1 2 378.108 3.055 50 10 GGCALO C[N@H+]1CCCN(Cc2cc(Br)cc(Br)c2O)CC1 ZINC000019633960 564303538 /nfs/dbraw/zinc/30/35/38/564303538.db2.gz FFNRHQQYFTXTMS-UHFFFAOYSA-N 1 2 378.108 3.055 50 10 GGCALO Cc1oc2ccc(O)c(C[NH+]3CCN(C)CC3)c2c1C(=O)Nc1ccccc1 ZINC000019794013 570219582 /nfs/dbraw/zinc/21/95/82/570219582.db2.gz SQXDVZLQBMZTMB-UHFFFAOYSA-N 1 2 379.460 3.447 50 10 GGCALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)S2)CC1 ZINC000020439791 570255993 /nfs/dbraw/zinc/25/59/93/570255993.db2.gz SEUIEHXMIMPYRZ-ATVHPVEESA-N 1 2 398.444 3.073 50 10 GGCALO O=c1oc2c(cc(Cl)c([O-])c2C[NH2+]CCCn2cc[nH+]c2)c2c1CCCC2 ZINC000020622832 570272818 /nfs/dbraw/zinc/27/28/18/570272818.db2.gz VLMNPERGZWXSMC-UHFFFAOYSA-N 1 2 387.867 3.407 50 10 GGCALO COc1cc([C@H](Nc2cccc[nH+]2)c2cc3c(cc2O)OCO3)cc(OC)c1O ZINC000003053380 570327394 /nfs/dbraw/zinc/32/73/94/570327394.db2.gz OIDNTCANBLLREE-FQEVSTJZSA-N 1 2 396.399 3.440 50 10 GGCALO CCCCCCN1C(=O)NC(=O)C(=CNc2ccc([NH+](CC)CC)cc2)C1=O ZINC000100794276 570448076 /nfs/dbraw/zinc/44/80/76/570448076.db2.gz ZGIRXGPPFSTNHA-OBGWFSINSA-N 1 2 386.496 3.487 50 10 GGCALO CN1CCc2cc([C@@H](CNC(=O)CCC3CCCC3)[NH+]3CCOCC3)ccc21 ZINC000022733196 570541086 /nfs/dbraw/zinc/54/10/86/570541086.db2.gz SEMSPHFAWGOWFT-JOCHJYFZSA-N 1 2 385.552 3.139 50 10 GGCALO Cc1ccc(C(=O)NC[C@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1C ZINC000022733430 570541500 /nfs/dbraw/zinc/54/15/00/570541500.db2.gz FUUVNISCQAQWLS-HSZRJFAPSA-N 1 2 393.531 3.099 50 10 GGCALO COc1ccc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000012492419 570674817 /nfs/dbraw/zinc/67/48/17/570674817.db2.gz QEVQETMJMPMJEP-HKWRFOASSA-N 1 2 393.512 3.483 50 10 GGCALO C[NH+](C)c1ccc(NC=C2C(=O)NC(=S)N(CCC3=CCCCC3)C2=O)cc1 ZINC000013298038 570752707 /nfs/dbraw/zinc/75/27/07/570752707.db2.gz PAYNRMATCDSZPY-NBVRZTHBSA-N 1 2 398.532 3.182 50 10 GGCALO Cc1[nH]c2ccc(NC=C3C(=O)NC(=O)N(c4cccc(Cl)c4)C3=O)cc2[nH+]1 ZINC000013564315 570758865 /nfs/dbraw/zinc/75/88/65/570758865.db2.gz ASZKAHHFKXFVGD-ZROIWOOFSA-N 1 2 395.806 3.104 50 10 GGCALO O=C1/C(=C\c2ccc3ccccc3n2)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000013735527 570784241 /nfs/dbraw/zinc/78/42/41/570784241.db2.gz GVBGJYZTEJMHIP-NBVRZTHBSA-N 1 2 399.541 3.158 50 10 GGCALO COc1cccc2cc(-c3cc(=O)oc4c3ccc(O)c4C[NH+](C)C)c(=O)oc21 ZINC000002112880 570950697 /nfs/dbraw/zinc/95/06/97/570950697.db2.gz WGYPLALZMQBKGL-UHFFFAOYSA-N 1 2 393.395 3.342 50 10 biogenic GGCALO Cc1c2ccc(O)c(CN3CC[NH+](C)CC3)c2oc(=O)c1Cc1ccccc1 ZINC000019369816 570980579 /nfs/dbraw/zinc/98/05/79/570980579.db2.gz MNACPHVXJWATKD-UHFFFAOYSA-N 1 2 378.472 3.145 50 10 biogenic GGCALO Cc1c2ccc(O)c(C[NH+]3CCN(C)CC3)c2oc(=O)c1Cc1ccccc1 ZINC000019369816 570980581 /nfs/dbraw/zinc/98/05/81/570980581.db2.gz MNACPHVXJWATKD-UHFFFAOYSA-N 1 2 378.472 3.145 50 10 biogenic GGCALO Oc1ccccc1C1N2CC3(c4ccccc4)C[NH+]1CC(c1ccccc1)(C2)C3O ZINC000019332160 207116044 /nfs/dbraw/zinc/11/60/44/207116044.db2.gz JJJXYKAKMZKDGL-UHFFFAOYSA-N 1 2 398.506 3.273 50 10 GGCALO COc1ccc(CN2CC[NH+](Cc3cc(Br)ccc3O)CC2)cc1 ZINC000019791423 207161569 /nfs/dbraw/zinc/16/15/69/207161569.db2.gz ZPMOZERJFLKXBU-UHFFFAOYSA-N 1 2 391.309 3.481 50 10 GGCALO CC(C)N1C[NH+]=C2N[C@H](c3ccc(N(C)C)cc3)n3c4ccccc4nc3N2C1 ZINC000020101441 207177313 /nfs/dbraw/zinc/17/73/13/207177313.db2.gz ODXVZTABVZGJKA-FQEVSTJZSA-N 1 2 389.507 3.054 50 10 GGCALO CC(C)N1C[NH+]=C2N[C@@H](c3ccc(N(C)C)cc3)n3c4ccccc4nc3N2C1 ZINC000020101439 207177718 /nfs/dbraw/zinc/17/77/18/207177718.db2.gz ODXVZTABVZGJKA-HXUWFJFHSA-N 1 2 389.507 3.054 50 10 GGCALO O=C(c1cccs1)N1CC[NH+](Cc2cc(Br)ccc2O)CC1 ZINC000019899299 207169885 /nfs/dbraw/zinc/16/98/85/207169885.db2.gz MTLWOKKTBRYMBZ-UHFFFAOYSA-N 1 2 381.295 3.174 50 10 GGCALO COc1ccccc1N1CC[NH+](Cc2c(O)ccc3c(C)c(C)c(=O)oc32)CC1 ZINC000095473240 136179361 /nfs/dbraw/zinc/17/93/61/136179361.db2.gz RKSMTWCXERRZGY-UHFFFAOYSA-N 1 2 394.471 3.446 50 10 GGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000100758736 136196043 /nfs/dbraw/zinc/19/60/43/136196043.db2.gz AMJBIUKXOQTZER-JXAWBTAJSA-N 1 2 378.432 3.112 50 10 GGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000102415325 136196407 /nfs/dbraw/zinc/19/64/07/136196407.db2.gz JEGBOQVQLTXPBM-XMHGGMMESA-N 1 2 392.459 3.420 50 10 GGCALO Cc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)[NH+]2CCOCC2)cc1 ZINC000013008365 136200678 /nfs/dbraw/zinc/20/06/78/136200678.db2.gz LTPYYRFPHOOMCI-QHCPKHFHSA-N 1 2 393.531 3.181 50 10 GGCALO COc1ccc(N2CCN(C(=O)c3ccc(-c4[nH+]ccn4C)cc3)CC2)cc1 ZINC000426552009 534010053 /nfs/dbraw/zinc/01/00/53/534010053.db2.gz QHGZIJZTVIMRMR-UHFFFAOYSA-N 1 2 376.460 3.058 50 10 GGCALO COC(=O)C=C1[NH2+]N(c2ccccc2)C([O-])=C1C(C)=[NH+]Cc1ccccc1OC ZINC000004736903 570399975 /nfs/dbraw/zinc/39/99/75/570399975.db2.gz KUFWNTZUJSVJGT-QNGOZBTKSA-N 1 2 393.443 3.025 50 10 GGCALO COc1ccc(-c2cc(=O)oc3c2ccc(O)c3C[NH2+]C[C@H]2CCCO2)cc1 ZINC000006670100 570528007 /nfs/dbraw/zinc/52/80/07/570528007.db2.gz WUDMTHJFIHEANE-MRXNPFEDSA-N 1 2 381.428 3.443 50 10 GGCALO Cc1cc(C)cc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)c1 ZINC000022733358 570541570 /nfs/dbraw/zinc/54/15/70/570541570.db2.gz XPKXTLARZVXKOQ-QHCPKHFHSA-N 1 2 393.531 3.099 50 10 GGCALO CN1CCc2cc([C@H](CNC(=O)c3ccccc3Cl)[NH+]3CCOCC3)ccc21 ZINC000022733422 570541610 /nfs/dbraw/zinc/54/16/10/570541610.db2.gz BOWYKECULZKCMQ-NRFANRHFSA-N 1 2 399.922 3.136 50 10 GGCALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccc(F)c(Cl)c3)CC2)cc1 ZINC000055058998 570680737 /nfs/dbraw/zinc/68/07/37/570680737.db2.gz JJAWVFPGKAIRMI-UHFFFAOYSA-N 1 2 377.847 3.248 50 10 GGCALO Cn1c(C[N@H+](C)Cc2ccccc2O)nnc1SCCOc1ccccc1 ZINC000055119398 570683597 /nfs/dbraw/zinc/68/35/97/570683597.db2.gz LZEFHCKJZRESEG-UHFFFAOYSA-N 1 2 384.505 3.324 50 10 GGCALO Cn1c(C[N@@H+](C)Cc2ccccc2O)nnc1SCCOc1ccccc1 ZINC000055119398 570683598 /nfs/dbraw/zinc/68/35/98/570683598.db2.gz LZEFHCKJZRESEG-UHFFFAOYSA-N 1 2 384.505 3.324 50 10 GGCALO Cn1c2ccccc2nc1-c1cc2n(n1)CC[N@H+](Cc1cc(F)ccc1O)C2 ZINC000065432313 570768656 /nfs/dbraw/zinc/76/86/56/570768656.db2.gz KCMOYDBZDZJPHY-UHFFFAOYSA-N 1 2 377.423 3.297 50 10 GGCALO Cn1c2ccccc2nc1-c1cc2n(n1)CC[N@@H+](Cc1cc(F)ccc1O)C2 ZINC000065432313 570768659 /nfs/dbraw/zinc/76/86/59/570768659.db2.gz KCMOYDBZDZJPHY-UHFFFAOYSA-N 1 2 377.423 3.297 50 10 GGCALO C[NH+]1CCN(C2=NC(=O)/C(=C\c3ccccc3OCc3ccccc3)S2)CC1 ZINC000023109662 570907292 /nfs/dbraw/zinc/90/72/92/570907292.db2.gz AMIUOCAWWZYPMD-HMMYKYKNSA-N 1 2 393.512 3.483 50 10 GGCALO C[NH+]1CCN(C2=NC(=O)/C(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)S2)CC1 ZINC000023109651 570907379 /nfs/dbraw/zinc/90/73/79/570907379.db2.gz PAVPJJTWKTZFJH-SFQUDFHCSA-N 1 2 398.444 3.073 50 10 GGCALO Cc1[nH]c2ccc(NC=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)cc2[nH+]1 ZINC000002738906 1398317974 /nfs/dbraw/zinc/31/79/74/1398317974.db2.gz DTXDJKLZPQPXLV-ZROIWOOFSA-N 1 2 395.806 3.104 50 10 GGCALO O=C1/C(=C/c2ccnc3ccccc23)SC(=S)N1CCC[NH+]1CCOCC1 ZINC000013732309 210086560 /nfs/dbraw/zinc/08/65/60/210086560.db2.gz WECLAQITAVHBSG-JXAWBTAJSA-N 1 2 399.541 3.158 50 10 GGCALO COc1ccc(N2CC[NH+](CC(=O)N[C@@H](C)c3cc(C)ccc3C)CC2)cc1 ZINC000013323429 210057487 /nfs/dbraw/zinc/05/74/87/210057487.db2.gz CBAWQSDWMXUIEQ-IBGZPJMESA-N 1 2 381.520 3.311 50 10 GGCALO Cc1c(O)c(C[NH+]2CCN(C)CC2)cc2c(C)c(Cc3ccccc3)c(=O)oc12 ZINC000020625266 210354029 /nfs/dbraw/zinc/35/40/29/210354029.db2.gz FRFZBWZEROHTFM-UHFFFAOYSA-N 1 2 392.499 3.454 50 10 GGCALO Cc1c(O)c(CN2CC[NH+](C)CC2)cc2c(C)c(Cc3ccccc3)c(=O)oc12 ZINC000020625266 210354034 /nfs/dbraw/zinc/35/40/34/210354034.db2.gz FRFZBWZEROHTFM-UHFFFAOYSA-N 1 2 392.499 3.454 50 10 GGCALO O=C1N=C(N2CC[NH+](Cc3ccccc3)CC2)S/C1=C\c1ccc(O)cc1 ZINC000019841901 210301192 /nfs/dbraw/zinc/30/11/92/210301192.db2.gz FZAZJEGYSQLMGX-RGEXLXHISA-N 1 2 379.485 3.180 50 10 GGCALO Cc1oc2ccc(O)c(C[NH+]3CCN(C)CC3)c2c1C(=O)NC1CCCCC1 ZINC000019794019 210297168 /nfs/dbraw/zinc/29/71/68/210297168.db2.gz FTCDLLRIFNIDNF-UHFFFAOYSA-N 1 2 385.508 3.257 50 10 GGCALO O=C(c1ccccc1)N1CC[NH+](Cc2cc(Br)ccc2O)CC1 ZINC000019791396 210295686 /nfs/dbraw/zinc/29/56/86/210295686.db2.gz SUJJCNSTMBUBOP-UHFFFAOYSA-N 1 2 375.266 3.113 50 10 GGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3F)C2=O)cc1 ZINC000100799564 136195968 /nfs/dbraw/zinc/19/59/68/136195968.db2.gz YXIFHXSSASDIOC-DTQAZKPQSA-N 1 2 396.422 3.251 50 10 GGCALO CN1CCCc2cc([C@H](CNC(=O)c3ccccc3F)[NH+]3CCOCC3)ccc21 ZINC000013008301 536397310 /nfs/dbraw/zinc/39/73/10/536397310.db2.gz BUDZQTZEABYLGD-QFIPXVFZSA-N 1 2 397.494 3.011 50 10 GGCALO CN1CCCc2cc([C@@H](CNC(=O)c3cccc(F)c3)[NH+]3CCOCC3)ccc21 ZINC000013008319 536397545 /nfs/dbraw/zinc/39/75/45/536397545.db2.gz RDPMCBIZPBAJCN-JOCHJYFZSA-N 1 2 397.494 3.011 50 10 GGCALO COc1ccc(N2CCN(C(=O)CCc3cn4ccccc4[nH+]3)[C@H](C)C2)cc1 ZINC000072463845 536679212 /nfs/dbraw/zinc/67/92/12/536679212.db2.gz HZYCRWLKGWTSSC-QGZVFWFLSA-N 1 2 378.476 3.013 50 10 GGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000005694984 570273194 /nfs/dbraw/zinc/27/31/94/570273194.db2.gz AMJBIUKXOQTZER-NBVRZTHBSA-N 1 2 378.432 3.112 50 10 GGCALO COC(=O)C=C1[NH2+]N(c2ccc(F)cc2)C([O-])=C1C(C)=[NH+]Cc1cccs1 ZINC000004736909 570400000 /nfs/dbraw/zinc/40/00/00/570400000.db2.gz PLDMBTBMLUHOOA-PDGQHHTCSA-N 1 2 387.436 3.217 50 10 GGCALO CN1CCc2cc([C@@H](CNC(=O)c3ccccc3Cl)[NH+]3CCOCC3)ccc21 ZINC000022733419 570541238 /nfs/dbraw/zinc/54/12/38/570541238.db2.gz BOWYKECULZKCMQ-OAQYLSRUSA-N 1 2 399.922 3.136 50 10 GGCALO CC(NCCCn1cc[nH+]c1)=C1C(=O)N(c2nc3ccccc3s2)N=C1C ZINC000101152961 570542071 /nfs/dbraw/zinc/54/20/71/570542071.db2.gz CDCFJAXCHMCEEF-LGMDPLHJSA-N 1 2 380.477 3.169 50 10 GGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000005793627 570690693 /nfs/dbraw/zinc/69/06/93/570690693.db2.gz KYSWIOKGVUYIDY-XMHGGMMESA-N 1 2 392.459 3.420 50 10 GGCALO COc1ccc(OC)c(-c2cc3ccc(O)c(C[NH+]4CCOCC4)c3oc2=O)c1 ZINC000020612232 212151166 /nfs/dbraw/zinc/15/11/66/212151166.db2.gz RCYFBQKKSAQYQT-UHFFFAOYSA-N 1 2 397.427 3.015 50 10 biogenic GGCALO COc1ccc(-c2cc3ccc(O)c(C[NH+]4CCOCC4)c3oc2=O)c(OC)c1 ZINC000020612251 212151022 /nfs/dbraw/zinc/15/10/22/212151022.db2.gz LPENLMIBMDGUOZ-UHFFFAOYSA-N 1 2 397.427 3.015 50 10 biogenic GGCALO CC[NH+]1CCN(Cc2c(O)ccc3cc(-c4ccc(OC)cc4)c(=O)oc32)CC1 ZINC000020605113 212150633 /nfs/dbraw/zinc/15/06/33/212150633.db2.gz JIJNZIHKDDITLD-UHFFFAOYSA-N 1 2 394.471 3.312 50 10 GGCALO COc1ccc(C(=O)c2coc3ccc(O)c(C[NH+]4CCOCC4)c23)cc1OC ZINC000218025002 212113433 /nfs/dbraw/zinc/11/34/33/212113433.db2.gz RQTOJJSHUCBKQZ-UHFFFAOYSA-N 1 2 397.427 3.219 50 10 biogenic GGCALO Cc1ccccc1C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)[NH+]1CCOCC1 ZINC000016838267 221372507 /nfs/dbraw/zinc/37/25/07/221372507.db2.gz FFXKQKPLYHMKEO-HSZRJFAPSA-N 1 2 393.531 3.181 50 10 GGCALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C)cc3)C2=O)cc1 ZINC000096449826 136187054 /nfs/dbraw/zinc/18/70/54/136187054.db2.gz KYSWIOKGVUYIDY-RGEXLXHISA-N 1 2 392.459 3.420 50 10 GGCALO CN1CCc2cc([C@@H](CNC(=O)c3ccc(Cl)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733218 221568708 /nfs/dbraw/zinc/56/87/08/221568708.db2.gz VDCVQYQQRKTDFT-OAQYLSRUSA-N 1 2 399.922 3.136 50 10 GGCALO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=CNCCc1c[nH]c[nH+]1 ZINC000100432728 570272276 /nfs/dbraw/zinc/27/22/76/570272276.db2.gz CMRYILUTTPSKGR-SDNWHVSQSA-N 1 2 380.477 3.238 50 10 GGCALO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=CNCCc1c[nH+]c[nH]1 ZINC000100432728 570272278 /nfs/dbraw/zinc/27/22/78/570272278.db2.gz CMRYILUTTPSKGR-SDNWHVSQSA-N 1 2 380.477 3.238 50 10 GGCALO COc1ccc(-c2cc(=O)oc3c(C)c(O)c(C[NH+]4CCN(C)CC4)cc23)cc1 ZINC000020650468 570274141 /nfs/dbraw/zinc/27/41/41/570274141.db2.gz CXZFDSQVKAKWDB-UHFFFAOYSA-N 1 2 394.471 3.230 50 10 biogenic GGCALO COc1ccc(-c2cc(=O)oc3c(C)c(O)c(CN4CC[NH+](C)CC4)cc23)cc1 ZINC000020650468 570274142 /nfs/dbraw/zinc/27/41/42/570274142.db2.gz CXZFDSQVKAKWDB-UHFFFAOYSA-N 1 2 394.471 3.230 50 10 biogenic GGCALO COc1cccc(CN2CC[N@H+](Cc3cc(Cl)ccc3O)C[C@@H]2CCO)c1 ZINC000023375347 570359023 /nfs/dbraw/zinc/35/90/23/570359023.db2.gz WRQYFORPWJPUSH-IBGZPJMESA-N 1 2 390.911 3.123 50 10 GGCALO COc1cccc(CN2CC[N@@H+](Cc3cc(Cl)ccc3O)C[C@@H]2CCO)c1 ZINC000023375347 570359024 /nfs/dbraw/zinc/35/90/24/570359024.db2.gz WRQYFORPWJPUSH-IBGZPJMESA-N 1 2 390.911 3.123 50 10 GGCALO COc1cccc(C[N@@H+]2CCN(Cc3cc(Cl)ccc3O)C[C@@H]2CCO)c1 ZINC000023375347 570359027 /nfs/dbraw/zinc/35/90/27/570359027.db2.gz WRQYFORPWJPUSH-IBGZPJMESA-N 1 2 390.911 3.123 50 10 GGCALO COc1cccc(C[N@H+]2CCN(Cc3cc(Cl)ccc3O)C[C@@H]2CCO)c1 ZINC000023375347 570359029 /nfs/dbraw/zinc/35/90/29/570359029.db2.gz WRQYFORPWJPUSH-IBGZPJMESA-N 1 2 390.911 3.123 50 10 GGCALO Cc1[nH]c2ccc(NC=C3C(=O)NC(=O)N(c4cccc(C)c4C)C3=O)cc2[nH+]1 ZINC000004738909 570400275 /nfs/dbraw/zinc/40/02/75/570400275.db2.gz AQQTWWLOZNVCRY-GDNBJRDFSA-N 1 2 389.415 3.067 50 10 GGCALO CN1CCc2cc([C@H](CNC(=O)c3ccc(Cl)cc3)[NH+]3CCOCC3)ccc21 ZINC000022733221 570541090 /nfs/dbraw/zinc/54/10/90/570541090.db2.gz VDCVQYQQRKTDFT-NRFANRHFSA-N 1 2 399.922 3.136 50 10 GGCALO Cc1ccc(C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)[NH+]2CCOCC2)cc1C ZINC000022733433 570541619 /nfs/dbraw/zinc/54/16/19/570541619.db2.gz FUUVNISCQAQWLS-QHCPKHFHSA-N 1 2 393.531 3.099 50 10 GGCALO CN1CCc2cc([C@@H](CNC(=O)c3cccc(Cl)c3)[NH+]3CCOCC3)ccc21 ZINC000022733425 570541646 /nfs/dbraw/zinc/54/16/46/570541646.db2.gz DGWIKSQTLGASJB-OAQYLSRUSA-N 1 2 399.922 3.136 50 10 GGCALO CCC(NCCc1c[nH]c[nH+]1)=C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000004741485 570955852 /nfs/dbraw/zinc/95/58/52/570955852.db2.gz LBPXSOPOKYBZBT-VKAVYKQESA-N 1 2 380.477 3.238 50 10 GGCALO CCC(NCCc1c[nH+]c[nH]1)=C1C(C)=NN(c2nc3ccccc3s2)C1=O ZINC000004741485 570955855 /nfs/dbraw/zinc/95/58/55/570955855.db2.gz LBPXSOPOKYBZBT-VKAVYKQESA-N 1 2 380.477 3.238 50 10 GGCALO COc1ccc(N2CC[NH+](CCNC(=O)c3c(F)cccc3Cl)CC2)cc1 ZINC000056997187 1407494923 /nfs/dbraw/zinc/49/49/23/1407494923.db2.gz WIZKHNAJQJAMPX-UHFFFAOYSA-N 1 2 391.874 3.040 50 10 GGCALO