smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1c(Cl)cc(Cl)cc1[C@@H]1Nc2cc(-c3cccs3)nn2C2=[NH+]CCN21 ZINC000001048827 557158205 /nfs/dbraw/zinc/15/82/05/557158205.db2.gz VLDUZAGOIFYBEX-MRXNPFEDSA-N 1 2 406.298 4.268 50 10 HICALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3cccc(OCc4ccc(C)cc4)c3)S2)CC1 ZINC000019842409 558294612 /nfs/dbraw/zinc/29/46/12/558294612.db2.gz FZNPPZVEGNKXHC-JWGURIENSA-N 1 2 421.566 4.182 50 10 HICALO Oc1cc2c(cc1C[NH+]1CCN(C(c3ccccc3)c3ccccc3)CC1)OCO2 ZINC000022038480 558459547 /nfs/dbraw/zinc/45/95/47/558459547.db2.gz IAARJVYIQRFKLF-UHFFFAOYSA-N 1 2 402.494 4.028 50 10 HICALO COc1ccc(N2CC[NH+]([C@H](C)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)cc1 ZINC000058120690 558899984 /nfs/dbraw/zinc/89/99/84/558899984.db2.gz XMTWXWPGTIGQKP-CQSZACIVSA-N 1 2 408.329 4.151 50 10 HICALO COc1ccc(CC(=O)c2ccc(O)c(C[NH+]3C[C@@H](C)C[C@H](C)C3)c2O)cc1OC ZINC000023135374 559018592 /nfs/dbraw/zinc/01/85/92/559018592.db2.gz VKKBENYDLULSKQ-HOTGVXAUSA-N 1 2 413.514 4.018 50 10 HICALO O=C(N=N/C=C1\SC(=O)N=C1N1C=CC(=C2C=C[NH2+]C=C2)C=C1)c1ccccc1O ZINC000263591751 559165373 /nfs/dbraw/zinc/16/53/73/559165373.db2.gz KNROROZHIHWLFP-IRNIWSTMSA-N 1 2 417.450 4.362 50 10 HICALO CN1CC[NH+](Cc2c3c(C(=O)c4ccc5ccccc5c4)coc3ccc2O)CC1 ZINC000604419345 568493198 /nfs/dbraw/zinc/49/31/98/568493198.db2.gz CMFXYEDFVGJPPI-UHFFFAOYSA-N 1 2 400.478 4.270 50 10 HICALO C[NH+]1CCN(Cc2c3c(C(=O)c4ccc5ccccc5c4)coc3ccc2O)CC1 ZINC000604419345 568493200 /nfs/dbraw/zinc/49/32/00/568493200.db2.gz CMFXYEDFVGJPPI-UHFFFAOYSA-N 1 2 400.478 4.270 50 10 HICALO CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)C1 ZINC000012543636 568849084 /nfs/dbraw/zinc/84/90/84/568849084.db2.gz OZQWJUKHJLGHEE-QGZVFWFLSA-N 1 2 402.922 4.205 50 10 HICALO CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)C1 ZINC000012543636 568849086 /nfs/dbraw/zinc/84/90/86/568849086.db2.gz OZQWJUKHJLGHEE-QGZVFWFLSA-N 1 2 402.922 4.205 50 10 HICALO C[C@H](NC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000106231563 569009244 /nfs/dbraw/zinc/00/92/44/569009244.db2.gz ZXWLWGLDLORQAZ-SFTDATJTSA-N 1 2 421.585 4.246 50 10 HICALO Cc1cc(C(=O)C[NH+]2CCN(c3ccccc3O)CC2)c(C)n1-c1ccc(C)cc1 ZINC000012609601 132365212 /nfs/dbraw/zinc/36/52/12/132365212.db2.gz AYZRQAUZOYQIOF-UHFFFAOYSA-N 1 2 403.526 4.113 50 10 HICALO C[NH+]1CCN(Cc2ccc3c(ccc4c(-c5ccccc5)cc(=O)oc43)c2O)CC1 ZINC000019800784 558285573 /nfs/dbraw/zinc/28/55/73/558285573.db2.gz PHOSCVZBXOBPAF-UHFFFAOYSA-N 1 2 400.478 4.066 50 10 HICALO CC[NH+]1CCN(Cc2c(O)ccc3c(C)c(-c4ccc(Cl)cc4)c(=O)oc32)CC1 ZINC000020605111 568636287 /nfs/dbraw/zinc/63/62/87/568636287.db2.gz SNLNXRWFKVKCEJ-UHFFFAOYSA-N 1 2 412.917 4.265 50 10 HICALO CCCCc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000085879460 569009801 /nfs/dbraw/zinc/00/98/01/569009801.db2.gz FCORHIQRAZOCJR-UHFFFAOYSA-N 1 2 423.509 4.417 50 10 HICALO CCCCc1cc(=O)oc2c1ccc(O)c2C[N@H+]1CCc2cc(OC)c(OC)cc2C1 ZINC000085879460 569009802 /nfs/dbraw/zinc/00/98/02/569009802.db2.gz FCORHIQRAZOCJR-UHFFFAOYSA-N 1 2 423.509 4.417 50 10 HICALO O=C(c1ccco1)N1CC[NH+](Cc2cc(-c3nc4ccccc4s3)ccc2O)CC1 ZINC000015068140 558710599 /nfs/dbraw/zinc/71/05/99/558710599.db2.gz AQDDJBRVYCPQPD-UHFFFAOYSA-N 1 2 419.506 4.220 50 10 HICALO COc1ccc(OC)c(-c2c(C)c3ccc(O)c(C[NH+]4CCCCC4)c3oc2=O)c1 ZINC000009530843 571266837 /nfs/dbraw/zinc/26/68/37/571266837.db2.gz WZBCVRZLGVTUKH-UHFFFAOYSA-N 1 2 409.482 4.477 50 10 HICALO C[N@H+](CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)[C@@H]1CCc2ccccc21 ZINC000029483347 522514874 /nfs/dbraw/zinc/51/48/74/522514874.db2.gz VQUPEXMFZRETIV-JOCHJYFZSA-N 1 2 410.473 4.020 50 10 HICALO C[N@@H+](CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)[C@@H]1CCc2ccccc21 ZINC000029483347 522514886 /nfs/dbraw/zinc/51/48/86/522514886.db2.gz VQUPEXMFZRETIV-JOCHJYFZSA-N 1 2 410.473 4.020 50 10 HICALO O=C(N=N/C=C1/SC(=O)N=C1N1C=CC(=C2C=C[NH2+]C=C2)C=C1)c1ccccc1O ZINC000334157346 855423077 /nfs/dbraw/zinc/42/30/77/855423077.db2.gz KNROROZHIHWLFP-ZEZPAJMMSA-N 1 2 417.450 4.362 50 10 HICALO Cc1cc(C(=O)NCc2ccccc2Cn2cc[nH+]c2)c(C)n1-c1ccc(F)cc1 ZINC000032904454 524107651 /nfs/dbraw/zinc/10/76/51/524107651.db2.gz IPMFQJXJTFGYFN-UHFFFAOYSA-N 1 2 402.473 4.408 50 10 HICALO CSc1ccc(C[NH+]2CCN(Cc3cc(Br)ccc3O)CC2)cc1 ZINC000019791485 558282690 /nfs/dbraw/zinc/28/26/90/558282690.db2.gz VHLJHCKYFUWCHF-UHFFFAOYSA-N 1 2 407.377 4.194 50 10 HICALO CSc1ccc(CN2CC[NH+](Cc3cc(Br)ccc3O)CC2)cc1 ZINC000019791485 558282692 /nfs/dbraw/zinc/28/26/92/558282692.db2.gz VHLJHCKYFUWCHF-UHFFFAOYSA-N 1 2 407.377 4.194 50 10 HICALO CC[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(OCc4ccc(C)cc4)cc3)S2)CC1 ZINC000013547702 558538287 /nfs/dbraw/zinc/53/82/87/558538287.db2.gz YABBRSGHHHEOIX-JWGURIENSA-N 1 2 421.566 4.182 50 10 HICALO CN(C)c1ccc([C@H](c2nnnn2C(c2ccccc2)c2ccccc2)[NH+](C)C)cc1 ZINC000004599828 558835381 /nfs/dbraw/zinc/83/53/81/558835381.db2.gz YQHXUDFIWHUTSI-XMMPIXPASA-N 1 2 412.541 4.028 50 10 HICALO COc1ccc([NH+]2CCC(N(C)C(=O)Nc3ccc4c(c3)OC(F)(F)O4)CC2)cc1 ZINC000058307600 558918467 /nfs/dbraw/zinc/91/84/67/558918467.db2.gz LTCBBURRQAAMBX-UHFFFAOYSA-N 1 2 419.428 4.149 50 10 HICALO COc1ccc([NH+]2CCC(N(C)C(=O)Nc3cnc4c(cnn4C(C)C)c3)CC2)cc1 ZINC000058378990 558922941 /nfs/dbraw/zinc/92/29/41/558922941.db2.gz VTKOVZJETVFKPD-UHFFFAOYSA-N 1 2 422.533 4.154 50 10 HICALO COc1ccc(-c2cc3ccc(O)c(C[N@@H+]4CCC[C@@H](C)C4)c3oc2=O)c(OC)c1 ZINC000004084765 568939937 /nfs/dbraw/zinc/93/99/37/568939937.db2.gz NTPUMNWZUGNZKA-OAHLLOKOSA-N 1 2 409.482 4.415 50 10 biogenic HICALO COc1ccc(-c2cc3ccc(O)c(C[N@H+]4CCC[C@@H](C)C4)c3oc2=O)c(OC)c1 ZINC000004084765 568939939 /nfs/dbraw/zinc/93/99/39/568939939.db2.gz NTPUMNWZUGNZKA-OAHLLOKOSA-N 1 2 409.482 4.415 50 10 biogenic HICALO Cc1oc2ccc(O)c(C[NH+]3CCN(Cc4ccccc4)CC3)c2c1C(=O)OC(C)C ZINC000019794035 569430003 /nfs/dbraw/zinc/43/00/03/569430003.db2.gz HDISGDLBMVZXDR-UHFFFAOYSA-N 1 2 422.525 4.330 50 10 HICALO Cc1oc2ccc(O)c(CN3CC[NH+](Cc4ccccc4)CC3)c2c1C(=O)OC(C)C ZINC000019794035 569430004 /nfs/dbraw/zinc/43/00/04/569430004.db2.gz HDISGDLBMVZXDR-UHFFFAOYSA-N 1 2 422.525 4.330 50 10 HICALO Oc1c(F)cccc1C[N@@H+]1CCCC[C@H]1c1nc(CCOc2ccc(F)cc2)no1 ZINC000169786274 853664463 /nfs/dbraw/zinc/66/44/63/853664463.db2.gz BBGAQNAUNRUSAV-IBGZPJMESA-N 1 2 415.440 4.402 50 10 HICALO Oc1c(F)cccc1C[N@H+]1CCCC[C@H]1c1nc(CCOc2ccc(F)cc2)no1 ZINC000169786274 853664469 /nfs/dbraw/zinc/66/44/69/853664469.db2.gz BBGAQNAUNRUSAV-IBGZPJMESA-N 1 2 415.440 4.402 50 10 HICALO COc1ccc(-c2cc3ccc(O)c(C[N@@H+]4CCC[C@@H](C)C4)c3oc2=O)cc1OC ZINC000004353848 558439448 /nfs/dbraw/zinc/43/94/48/558439448.db2.gz PTGPSLGKLLBYRZ-OAHLLOKOSA-N 1 2 409.482 4.415 50 10 HICALO COc1ccc(-c2cc3ccc(O)c(C[N@H+]4CCC[C@@H](C)C4)c3oc2=O)cc1OC ZINC000004353848 558439449 /nfs/dbraw/zinc/43/94/49/558439449.db2.gz PTGPSLGKLLBYRZ-OAHLLOKOSA-N 1 2 409.482 4.415 50 10 HICALO CN(C)c1ccc([C@@H](c2nnnn2C(c2ccccc2)c2ccccc2)[NH+](C)C)cc1 ZINC000004599827 558835344 /nfs/dbraw/zinc/83/53/44/558835344.db2.gz YQHXUDFIWHUTSI-DEOSSOPVSA-N 1 2 412.541 4.028 50 10 HICALO COC(=O)C1CC[NH+]([C@H](C)C(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)CC1 ZINC000057794342 568861306 /nfs/dbraw/zinc/86/13/06/568861306.db2.gz BBFOWCUJQRMSAQ-MRXNPFEDSA-N 1 2 402.922 4.204 50 10 HICALO COc1ccc(N2CC[NH+](Cc3cc(=O)oc4cc(C)c(Cl)c(C)c34)CC2)cc1 ZINC000054106035 569057687 /nfs/dbraw/zinc/05/76/87/569057687.db2.gz FDDLOECIFZWJCW-UHFFFAOYSA-N 1 2 412.917 4.394 50 10 HICALO COc1ccc(N2CC[NH+](CC(=O)N3c4ccc(C)cc4[C@@H](C)CC3(C)C)CC2)cc1 ZINC000169681404 569127505 /nfs/dbraw/zinc/12/75/05/569127505.db2.gz GNWDFYWZUKWISM-FQEVSTJZSA-N 1 2 421.585 4.445 50 10 HICALO C[N@H+](CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)[C@H]1CCc2ccccc21 ZINC000029483350 522513878 /nfs/dbraw/zinc/51/38/78/522513878.db2.gz VQUPEXMFZRETIV-QFIPXVFZSA-N 1 2 410.473 4.020 50 10 HICALO C[N@@H+](CC(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O)[C@H]1CCc2ccccc21 ZINC000029483350 522513888 /nfs/dbraw/zinc/51/38/88/522513888.db2.gz VQUPEXMFZRETIV-QFIPXVFZSA-N 1 2 410.473 4.020 50 10 HICALO COc1ccc(N2CC[NH+]([C@@H](C)C(=O)Nc3cc(Cl)cc(Cl)c3)CC2)cc1 ZINC000058120684 558900001 /nfs/dbraw/zinc/90/00/01/558900001.db2.gz XMTWXWPGTIGQKP-AWEZNQCLSA-N 1 2 408.329 4.151 50 10 HICALO CCN1CC[NH+](Cc2c3c(ccc2O)oc(C)c3C(=O)Nc2ccc(C)cc2C)CC1 ZINC000019794024 569430019 /nfs/dbraw/zinc/43/00/19/569430019.db2.gz SUQACZLWZGNFLR-UHFFFAOYSA-N 1 2 421.541 4.453 50 10 HICALO CCCOc1ccccc1/C=C1/SC(N2CC[NH+](Cc3ccccc3)CC2)=NC1=O ZINC000020029457 558323676 /nfs/dbraw/zinc/32/36/76/558323676.db2.gz PMRWLEPVVASYQO-OQKWZONESA-N 1 2 421.566 4.264 50 10 HICALO Cc1[nH+]c[nH]c1CSCCNC(=O)c1ccc2nc(CCc3ccccc3)oc2c1 ZINC000096358929 568738846 /nfs/dbraw/zinc/73/88/46/568738846.db2.gz BOFIBQPQNDQTNO-UHFFFAOYSA-N 1 2 420.538 4.308 50 10 HICALO C[C@@H](NC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000044854987 525325906 /nfs/dbraw/zinc/32/59/06/525325906.db2.gz ZXWLWGLDLORQAZ-LEWJYISDSA-N 1 2 421.585 4.246 50 10 HICALO COc1ccc(-c2cc3ccc(O)c(C[N@@H+]4CCC[C@H](C)C4)c3oc2=O)cc1OC ZINC000004353850 558439480 /nfs/dbraw/zinc/43/94/80/558439480.db2.gz PTGPSLGKLLBYRZ-HNNXBMFYSA-N 1 2 409.482 4.415 50 10 HICALO COc1ccc(-c2cc3ccc(O)c(C[N@H+]4CCC[C@H](C)C4)c3oc2=O)cc1OC ZINC000004353850 558439481 /nfs/dbraw/zinc/43/94/81/558439481.db2.gz PTGPSLGKLLBYRZ-HNNXBMFYSA-N 1 2 409.482 4.415 50 10 HICALO COc1ccc(-c2cc3ccc(O)c(C[NH+]4CCC(C)CC4)c3oc2=O)cc1OC ZINC000004353854 558439537 /nfs/dbraw/zinc/43/95/37/558439537.db2.gz BYYYYAKCFPIBKS-UHFFFAOYSA-N 1 2 409.482 4.415 50 10 HICALO CCOC(=O)C1CC[NH+](CC(=O)c2cc(C)n(-c3cccc(SC)c3)c2C)CC1 ZINC000015024863 558703503 /nfs/dbraw/zinc/70/35/03/558703503.db2.gz PEVVBDVQZFXXLC-UHFFFAOYSA-N 1 2 414.571 4.274 50 10 HICALO COc1ccc(N2CC[NH+](Cc3nc(-c4ccc(OC)c(C)c4)oc3C)CC2)cc1 ZINC000055270004 558877917 /nfs/dbraw/zinc/87/79/17/558877917.db2.gz ZLPBFLOTHSAFHB-UHFFFAOYSA-N 1 2 407.514 4.298 50 10 HICALO COc1ccc(N2CCC[N@H+](Cn3nc(C)n(-c4ccc(C)cc4)c3=S)CC2)cc1 ZINC000058031731 568878964 /nfs/dbraw/zinc/87/89/64/568878964.db2.gz HXQSRERUHRYFDM-UHFFFAOYSA-N 1 2 423.586 4.199 50 10 HICALO COc1ccc(N2CCC[N@@H+](Cn3nc(C)n(-c4ccc(C)cc4)c3=S)CC2)cc1 ZINC000058031731 568878966 /nfs/dbraw/zinc/87/89/66/568878966.db2.gz HXQSRERUHRYFDM-UHFFFAOYSA-N 1 2 423.586 4.199 50 10 HICALO C[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc21 ZINC000004136455 568945600 /nfs/dbraw/zinc/94/56/00/568945600.db2.gz YUTUOAUIMNVUPQ-HNNXBMFYSA-N 1 2 403.482 4.427 50 10 HICALO C[C@H]1CCCC[N@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc21 ZINC000004136455 568945602 /nfs/dbraw/zinc/94/56/02/568945602.db2.gz YUTUOAUIMNVUPQ-HNNXBMFYSA-N 1 2 403.482 4.427 50 10 HICALO Cc1oc2ccc(O)c(C[NH+]3CCOCC3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000019794007 569429981 /nfs/dbraw/zinc/42/99/81/569429981.db2.gz FIDMNPKVORULAC-UHFFFAOYSA-N 1 2 414.889 4.493 50 10 HICALO O=C1c2ccccc2C(=O)c2c1cccc2N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000004182358 132272591 /nfs/dbraw/zinc/27/25/91/132272591.db2.gz HPWGVFPVPZFWBA-JXMROGBWSA-N 1 2 408.501 4.297 50 10 HICALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc(Cl)cc4Cl)o3)S2)CC1 ZINC000020290235 558353876 /nfs/dbraw/zinc/35/38/76/558353876.db2.gz LSWFKVZIBBUBLK-BOPFTXTBSA-N 1 2 422.337 4.471 50 10 HICALO C[C@H](NC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044854076 525210767 /nfs/dbraw/zinc/21/07/67/525210767.db2.gz SWSRPYZPWXIPCL-NRFANRHFSA-N 1 2 421.585 4.246 50 10 HICALO CCOc1ccccc1/C=C/C(=O)Nc1ccc2[nH+]c(N3CCOCC3)cc(C)c2c1 ZINC000003649893 535485635 /nfs/dbraw/zinc/48/56/35/535485635.db2.gz KCOVJKIVBQICGV-DHZHZOJOSA-N 1 2 417.509 4.430 50 10 HICALO O=C(c1ccc(Br)s1)c1coc2ccc(O)c(C[NH+]3CCOCC3)c21 ZINC000033286056 559043736 /nfs/dbraw/zinc/04/37/36/559043736.db2.gz YJQYUUFWSGCVOG-UHFFFAOYSA-N 1 2 422.300 4.026 50 10 HICALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)cc1 ZINC000100793602 559267577 /nfs/dbraw/zinc/26/75/77/559267577.db2.gz GKLFNXCHRXJHCM-XSFVSMFZSA-N 1 2 420.513 4.037 50 10 HICALO O=C(c1cc2ccccc2c(C[N@@H+]2CCC[C@H]2c2cccs2)c1O)N1CCOCC1 ZINC000008314779 568989812 /nfs/dbraw/zinc/98/98/12/568989812.db2.gz QQCQWJQKVLTMTO-NRFANRHFSA-N 1 2 422.550 4.416 50 10 HICALO O=C(c1cc2ccccc2c(C[N@H+]2CCC[C@H]2c2cccs2)c1O)N1CCOCC1 ZINC000008314779 568989813 /nfs/dbraw/zinc/98/98/13/568989813.db2.gz QQCQWJQKVLTMTO-NRFANRHFSA-N 1 2 422.550 4.416 50 10 HICALO COc1ccc(OC)c(-c2cc3ccc(O)c(C[N@@H+]4CCC[C@@H](C)C4)c3oc2=O)c1 ZINC000004084797 568940007 /nfs/dbraw/zinc/94/00/07/568940007.db2.gz LKFROINAGXQJQQ-OAHLLOKOSA-N 1 2 409.482 4.415 50 10 biogenic HICALO COc1ccc(OC)c(-c2cc3ccc(O)c(C[N@H+]4CCC[C@@H](C)C4)c3oc2=O)c1 ZINC000004084797 568940009 /nfs/dbraw/zinc/94/00/09/568940009.db2.gz LKFROINAGXQJQQ-OAHLLOKOSA-N 1 2 409.482 4.415 50 10 biogenic HICALO Cc1cc(C(=O)Cn2c3ccccc3[nH+]c2NCCO)c(C)n1-c1ccc(C)cc1 ZINC000013041449 558507517 /nfs/dbraw/zinc/50/75/17/558507517.db2.gz RTADMBCXJLSOCH-UHFFFAOYSA-N 1 2 402.498 4.039 50 10 HICALO O=C(c1cc2ccccc2c(C[N@@H+]2CCC[C@@H]2c2cccs2)c1O)N1CCOCC1 ZINC000008314776 568989854 /nfs/dbraw/zinc/98/98/54/568989854.db2.gz QQCQWJQKVLTMTO-OAQYLSRUSA-N 1 2 422.550 4.416 50 10 HICALO O=C(c1cc2ccccc2c(C[N@H+]2CCC[C@@H]2c2cccs2)c1O)N1CCOCC1 ZINC000008314776 568989855 /nfs/dbraw/zinc/98/98/55/568989855.db2.gz QQCQWJQKVLTMTO-OAQYLSRUSA-N 1 2 422.550 4.416 50 10 HICALO COc1ccc(N2CC[NH+](CC(=O)N3c4ccc(C)cc4[C@H](C)CC3(C)C)CC2)cc1 ZINC000169681405 569127511 /nfs/dbraw/zinc/12/75/11/569127511.db2.gz GNWDFYWZUKWISM-HXUWFJFHSA-N 1 2 421.585 4.445 50 10 HICALO C/C(N[NH2+]CC(C)C)=C1/C(=O)N(c2nc3ccccc3s2)N=C1c1ccccc1 ZINC000004761440 557595662 /nfs/dbraw/zinc/59/56/62/557595662.db2.gz QMPOTXVIKSSYHG-CYVLTUHYSA-N 1 2 405.527 4.071 50 10 HICALO Cc1cccc(N2CC[NH+](CN3C(=O)/C(=C/c4cccs4)SC3=S)CC2)c1 ZINC000019799314 558285134 /nfs/dbraw/zinc/28/51/34/558285134.db2.gz IBMQVALCZUPNCD-AQTBWJFISA-N 1 2 415.609 4.037 50 10 HICALO CCCCn1c(C)c(C(=O)OCC)c2c1cc(Br)c(O)c2C[NH+](C)C ZINC000038427340 558811442 /nfs/dbraw/zinc/81/14/42/558811442.db2.gz WDPYODMBECCSNQ-UHFFFAOYSA-N 1 2 411.340 4.456 50 10 HICALO C[C@H](NC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000106231559 569009155 /nfs/dbraw/zinc/00/91/55/569009155.db2.gz ZXWLWGLDLORQAZ-RTWAWAEBSA-N 1 2 421.585 4.246 50 10 HICALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(-c4cc(Cl)ccc4Cl)o3)S2)CC1 ZINC000013786194 558593298 /nfs/dbraw/zinc/59/32/98/558593298.db2.gz ZGZTZMRSDISVBM-BOPFTXTBSA-N 1 2 422.337 4.471 50 10 HICALO COc1ccc(N2CC[NH+](Cc3nc(-c4ccc(Cl)cc4Cl)no3)CC2)cc1 ZINC000055545152 558882066 /nfs/dbraw/zinc/88/20/66/558882066.db2.gz ZJZRYLBMXBZUGD-UHFFFAOYSA-N 1 2 419.312 4.374 50 10 HICALO COc1ccc(CC(=O)c2ccc(O)c(C[NH+]3C[C@H](C)C[C@@H](C)C3)c2O)cc1OC ZINC000023135371 559018636 /nfs/dbraw/zinc/01/86/36/559018636.db2.gz VKKBENYDLULSKQ-HZPDHXFCSA-N 1 2 413.514 4.018 50 10 HICALO COC(=O)C1CC[NH+]([C@@H](C)C(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)CC1 ZINC000057794346 568861170 /nfs/dbraw/zinc/86/11/70/568861170.db2.gz BBFOWCUJQRMSAQ-INIZCTEOSA-N 1 2 402.922 4.204 50 10 HICALO C[N@@H+](Cc1ccc(N2CCCCC2)cc1)CN1C(=O)NC2(CCCCCCC2)C1=O ZINC000016878183 569266485 /nfs/dbraw/zinc/26/64/85/569266485.db2.gz COSJFNHMFNIYNU-UHFFFAOYSA-N 1 2 412.578 4.101 50 10 HICALO C[N@H+](Cc1ccc(N2CCCCC2)cc1)CN1C(=O)NC2(CCCCCCC2)C1=O ZINC000016878183 569266487 /nfs/dbraw/zinc/26/64/87/569266487.db2.gz COSJFNHMFNIYNU-UHFFFAOYSA-N 1 2 412.578 4.101 50 10 HICALO COc1cccc(C[N@H+](C)Cc2nnc(SCc3ccccc3Cl)n2C)c1O ZINC000055358947 558879913 /nfs/dbraw/zinc/87/99/13/558879913.db2.gz XMUYHURZMVCVMH-UHFFFAOYSA-N 1 2 418.950 4.107 50 10 HICALO COc1cccc(C[N@@H+](C)Cc2nnc(SCc3ccccc3Cl)n2C)c1O ZINC000055358947 558879917 /nfs/dbraw/zinc/87/99/17/558879917.db2.gz XMUYHURZMVCVMH-UHFFFAOYSA-N 1 2 418.950 4.107 50 10 HICALO CCCc1c(C)c2ccc(O)c(C[NH+]3CCN(c4ccc(F)cc4)CC3)c2oc1=O ZINC000058104637 568886344 /nfs/dbraw/zinc/88/63/44/568886344.db2.gz AVDIVCMKWLODAW-UHFFFAOYSA-N 1 2 410.489 4.221 50 10 HICALO CC(C)Oc1ccccc1/C=C1/SC(N2CC[NH+](Cc3ccccc3)CC2)=NC1=O ZINC000020329408 558355927 /nfs/dbraw/zinc/35/59/27/558355927.db2.gz LTKXAICDLHYLMT-CJLVFECKSA-N 1 2 421.566 4.262 50 10 HICALO Cc1ccc(C)n1-c1ccc(C(=O)N[C@@H](c2[nH+]ccn2C)c2ccc(F)cc2)cc1 ZINC000014406019 558654329 /nfs/dbraw/zinc/65/43/29/558654329.db2.gz LGIGTQCIHYXSOV-JOCHJYFZSA-N 1 2 402.473 4.486 50 10 HICALO CCCOc1ccc(/C=C2\SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000027019184 558668512 /nfs/dbraw/zinc/66/85/12/558668512.db2.gz FMQKYIMBYRTGAZ-XLNRJJMWSA-N 1 2 421.566 4.264 50 10 HICALO O=C(c1ccsc1)c1coc2ccc(O)c(C[NH+]3CCN(CC(F)(F)F)CC3)c12 ZINC000218602085 568482423 /nfs/dbraw/zinc/48/24/23/568482423.db2.gz QLXMVOQXLMJXIB-UHFFFAOYSA-N 1 2 424.444 4.111 50 10 HICALO Cc1[nH+]c[nH]c1CSCCNC(=O)c1ccc2nc(Cc3ccccc3)oc2c1 ZINC000096358922 568738864 /nfs/dbraw/zinc/73/88/64/568738864.db2.gz GAEGECYZVRLKGW-UHFFFAOYSA-N 1 2 406.511 4.113 50 10 HICALO Cn1c2ccccc2[nH+]c1NCc1cc(Br)cc(Br)c1O ZINC000001243633 568908411 /nfs/dbraw/zinc/90/84/11/568908411.db2.gz XWPANKRJPQQPMU-UHFFFAOYSA-N 1 2 411.097 4.416 50 10 HICALO COc1ccc(-c2cc3ccc(O)c(C[N@@H+]4CCC[C@H](C)C4)c3oc2=O)c(OC)c1 ZINC000004084766 568939896 /nfs/dbraw/zinc/93/98/96/568939896.db2.gz NTPUMNWZUGNZKA-HNNXBMFYSA-N 1 2 409.482 4.415 50 10 biogenic HICALO COc1ccc(-c2cc3ccc(O)c(C[N@H+]4CCC[C@H](C)C4)c3oc2=O)c(OC)c1 ZINC000004084766 568939898 /nfs/dbraw/zinc/93/98/98/568939898.db2.gz NTPUMNWZUGNZKA-HNNXBMFYSA-N 1 2 409.482 4.415 50 10 biogenic HICALO COc1ccc(OC)c(-c2cc3ccc(O)c(C[N@@H+]4CCC[C@H](C)C4)c3oc2=O)c1 ZINC000004084801 568939920 /nfs/dbraw/zinc/93/99/20/568939920.db2.gz LKFROINAGXQJQQ-HNNXBMFYSA-N 1 2 409.482 4.415 50 10 biogenic HICALO COc1ccc(OC)c(-c2cc3ccc(O)c(C[N@H+]4CCC[C@H](C)C4)c3oc2=O)c1 ZINC000004084801 568939921 /nfs/dbraw/zinc/93/99/21/568939921.db2.gz LKFROINAGXQJQQ-HNNXBMFYSA-N 1 2 409.482 4.415 50 10 biogenic HICALO Cc1cc(C(=O)COc2ccc(-n3cc[nH+]c3)cc2)c(C)n1-c1ccc2c(c1)OCO2 ZINC000006651166 569082179 /nfs/dbraw/zinc/08/21/79/569082179.db2.gz ZUYWKIXUKVUFHA-UHFFFAOYSA-N 1 2 415.449 4.270 50 10 HICALO C[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc21 ZINC000004136453 568945387 /nfs/dbraw/zinc/94/53/87/568945387.db2.gz YUTUOAUIMNVUPQ-OAHLLOKOSA-N 1 2 403.482 4.427 50 10 HICALO C[C@@H]1CCCC[N@H+]1Cc1c(O)ccc2cc(-c3nc4ccccc4n3C)c(=O)oc21 ZINC000004136453 568945389 /nfs/dbraw/zinc/94/53/89/568945389.db2.gz YUTUOAUIMNVUPQ-OAHLLOKOSA-N 1 2 403.482 4.427 50 10 HICALO CN(C)c1ccc(C2N(Cc3ccccc3O)CC[N@@H+]2Cc2ccccc2O)cc1 ZINC000019320381 569417502 /nfs/dbraw/zinc/41/75/02/569417502.db2.gz IUBZHIIYEKZXKN-UHFFFAOYSA-N 1 2 403.526 4.180 50 10 HICALO CN(C)c1ccc(C2N(Cc3ccccc3O)CC[N@H+]2Cc2ccccc2O)cc1 ZINC000019320381 569417504 /nfs/dbraw/zinc/41/75/04/569417504.db2.gz IUBZHIIYEKZXKN-UHFFFAOYSA-N 1 2 403.526 4.180 50 10 HICALO Cc1oc2ccc(O)c(C[NH+]3CCN(C)CC3)c2c1C(=O)Nc1ccc(C)cc1C ZINC000019794011 569430135 /nfs/dbraw/zinc/43/01/35/569430135.db2.gz OXGRMIYBNVRGFB-UHFFFAOYSA-N 1 2 407.514 4.063 50 10 HICALO CC1CC[NH+](Cc2c(O)ccc3cc(-c4nc5ccccc5n4C)c(=O)oc32)CC1 ZINC000001155916 557213817 /nfs/dbraw/zinc/21/38/17/557213817.db2.gz NSYLKTZCZFPERL-UHFFFAOYSA-N 1 2 403.482 4.284 50 10 biogenic HICALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1 ZINC000020357506 558357797 /nfs/dbraw/zinc/35/77/97/558357797.db2.gz VTSVUDWSZZKQCW-ATVHPVEESA-N 1 2 421.444 4.183 50 10 HICALO COc1ccc(N2CC[NH+](Cc3coc4c(Cl)cc(Cl)cc4c3=O)CC2)cc1 ZINC000016662792 558798393 /nfs/dbraw/zinc/79/83/93/558798393.db2.gz QOZSGFOAEQYBJQ-UHFFFAOYSA-N 1 2 419.308 4.431 50 10 HICALO O=C(c1ccco1)c1coc2ccc(O)c(C[NH+]3CCN(c4ccccc4F)CC3)c12 ZINC000218515881 568935802 /nfs/dbraw/zinc/93/58/02/568935802.db2.gz AXWUSAWLWAISIO-UHFFFAOYSA-N 1 2 420.440 4.424 50 10 HICALO Cc1ccccc1N1CC[NH+](CN2C(=O)/C(=C/c3cccs3)SC2=S)CC1 ZINC000019799320 525222912 /nfs/dbraw/zinc/22/29/12/525222912.db2.gz KOVRQRRBZCHFEK-AQTBWJFISA-N 1 2 415.609 4.037 50 10 HICALO C[C@@H](NC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000044854986 525325376 /nfs/dbraw/zinc/32/53/76/525325376.db2.gz ZXWLWGLDLORQAZ-NHCUHLMSSA-N 1 2 421.585 4.246 50 10 HICALO Cc1cc(C(=O)N2CCC[C@H]2Cn2c(C)[nH+]c3ccccc32)c(C)n1-c1ccccn1 ZINC000089580051 569070704 /nfs/dbraw/zinc/07/07/04/569070704.db2.gz SSHQQSTVOYVTKM-FQEVSTJZSA-N 1 2 413.525 4.452 50 10 HICALO CC1(C)C[C@@](C)(c2ccccc2)c2ccccc2N1C(=O)CNC1=[NH+]CCC1=S ZINC000003204936 132263286 /nfs/dbraw/zinc/26/32/86/132263286.db2.gz BDBFHOMBQNJRJS-DEOSSOPVSA-N 1 2 405.567 4.270 50 10 HICALO Cc1cccc(N2CC[NH+](CN3C(=O)/C(=C\c4cccs4)SC3=S)CC2)c1 ZINC000020081276 558330810 /nfs/dbraw/zinc/33/08/10/558330810.db2.gz IBMQVALCZUPNCD-QGOAFFKASA-N 1 2 415.609 4.037 50 10 HICALO Cc1ccccc1N1CC[NH+](CN2C(=O)/C(=C\c3cccs3)SC2=S)CC1 ZINC000020163982 558342825 /nfs/dbraw/zinc/34/28/25/558342825.db2.gz KOVRQRRBZCHFEK-QGOAFFKASA-N 1 2 415.609 4.037 50 10 HICALO CCCCNC(=O)c1ccc2cc[nH+]c(N3CCN(c4ccc(OC)cc4)CC3)c2c1 ZINC000065002075 558968897 /nfs/dbraw/zinc/96/88/97/558968897.db2.gz PHXNSIFYVPACHQ-UHFFFAOYSA-N 1 2 418.541 4.100 50 10 HICALO O=c1cc(-c2ccccc2)oc2c(C[NH+]3CCCC3)c([O-])c(C[NH+]3CCCC3)c(O)c12 ZINC000020109702 568588469 /nfs/dbraw/zinc/58/84/69/568588469.db2.gz MBDLIGBOEVUIHH-UHFFFAOYSA-N 1 2 420.509 4.063 50 10 HICALO C[C@H]1CCC[N@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5n4C)c(=O)oc32)C1 ZINC000001293766 568913011 /nfs/dbraw/zinc/91/30/11/568913011.db2.gz VDZQHKHXEHZGGY-HNNXBMFYSA-N 1 2 403.482 4.284 50 10 biogenic HICALO C[C@H]1CCC[N@@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5n4C)c(=O)oc32)C1 ZINC000001293766 568913013 /nfs/dbraw/zinc/91/30/13/568913013.db2.gz VDZQHKHXEHZGGY-HNNXBMFYSA-N 1 2 403.482 4.284 50 10 biogenic HICALO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(CC)NCCc1c[nH]c[nH+]1 ZINC000101771924 559147975 /nfs/dbraw/zinc/14/79/75/559147975.db2.gz VUNPOVHVEQVHPQ-XDJHFCHBSA-N 1 2 408.531 4.019 50 10 HICALO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(CC)NCCc1c[nH+]c[nH]1 ZINC000101771924 559147977 /nfs/dbraw/zinc/14/79/77/559147977.db2.gz VUNPOVHVEQVHPQ-XDJHFCHBSA-N 1 2 408.531 4.019 50 10 HICALO CCOC(=O)[C@H]1CCC[N@H+](CC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)C1 ZINC000012543637 568849113 /nfs/dbraw/zinc/84/91/13/568849113.db2.gz OZQWJUKHJLGHEE-KRWDZBQOSA-N 1 2 402.922 4.205 50 10 HICALO CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)c2cc(C)n(-c3ccc(Cl)cc3)c2C)C1 ZINC000012543637 568849115 /nfs/dbraw/zinc/84/91/15/568849115.db2.gz OZQWJUKHJLGHEE-KRWDZBQOSA-N 1 2 402.922 4.205 50 10 HICALO COc1ccc(-c2cc3ccc(O)c(C[NH+]4CCC(C)CC4)c3oc2=O)c(OC)c1 ZINC000004084429 568939638 /nfs/dbraw/zinc/93/96/38/568939638.db2.gz MYIMGZYQIHKRPP-UHFFFAOYSA-N 1 2 409.482 4.415 50 10 biogenic HICALO C[N@H+](CC(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O)C1CCCCC1 ZINC000006049535 568984185 /nfs/dbraw/zinc/98/41/85/568984185.db2.gz TVFNWXBHQKHVGN-UHFFFAOYSA-N 1 2 410.901 4.318 50 10 HICALO C[N@@H+](CC(=O)Nc1cc2c(cc1Cl)C(=O)c1ccccc1C2=O)C1CCCCC1 ZINC000006049535 568984186 /nfs/dbraw/zinc/98/41/86/568984186.db2.gz TVFNWXBHQKHVGN-UHFFFAOYSA-N 1 2 410.901 4.318 50 10 HICALO COc1ccc(N2CCN(c3[nH+]cnc4c3c(C)c(C)n4-c3ccccc3)CC2)cc1 ZINC000032960426 524437931 /nfs/dbraw/zinc/43/79/31/524437931.db2.gz MDIAVVQQWCBPSR-UHFFFAOYSA-N 1 2 413.525 4.373 50 10 HICALO Cn1c2ccccc2nc1-c1cc2ccc(O)c(C[NH+]3CCCCCC3)c2oc1=O ZINC000001155575 568774981 /nfs/dbraw/zinc/77/49/81/568774981.db2.gz IFELNQIONKPPGK-UHFFFAOYSA-N 1 2 403.482 4.428 50 10 biogenic HICALO C[C@@H]1CCC[N@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5n4C)c(=O)oc32)C1 ZINC000001293767 568913000 /nfs/dbraw/zinc/91/30/00/568913000.db2.gz VDZQHKHXEHZGGY-OAHLLOKOSA-N 1 2 403.482 4.284 50 10 biogenic HICALO C[C@@H]1CCC[N@@H+](Cc2c(O)ccc3cc(-c4nc5ccccc5n4C)c(=O)oc32)C1 ZINC000001293767 568913002 /nfs/dbraw/zinc/91/30/02/568913002.db2.gz VDZQHKHXEHZGGY-OAHLLOKOSA-N 1 2 403.482 4.284 50 10 biogenic HICALO Cc1cc(C(=O)N2CCC[C@@H]2Cn2c(C)[nH+]c3ccccc32)c(C)n1-c1ccccn1 ZINC000089580047 569070707 /nfs/dbraw/zinc/07/07/07/569070707.db2.gz SSHQQSTVOYVTKM-HXUWFJFHSA-N 1 2 413.525 4.452 50 10 HICALO CCOC(=O)c1sc2ccsc2c1C[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000036397435 569170514 /nfs/dbraw/zinc/17/05/14/569170514.db2.gz LQHQXRQWYOLJER-UHFFFAOYSA-N 1 2 416.568 4.470 50 10 HICALO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(CC)NCCc1c[nH]c[nH+]1 ZINC000009972287 571293450 /nfs/dbraw/zinc/29/34/50/571293450.db2.gz VUNPOVHVEQVHPQ-CYVLTUHYSA-N 1 2 408.531 4.019 50 10 HICALO CCCC1=NN(c2nc3ccccc3s2)C(=O)C1=C(CC)NCCc1c[nH+]c[nH]1 ZINC000009972287 571293451 /nfs/dbraw/zinc/29/34/51/571293451.db2.gz VUNPOVHVEQVHPQ-CYVLTUHYSA-N 1 2 408.531 4.019 50 10 HICALO CC1(C)C[C@](C)(c2ccccc2)c2ccccc2N1C(=O)CNC1=[NH+]CCC1=S ZINC000003204934 534935127 /nfs/dbraw/zinc/93/51/27/534935127.db2.gz BDBFHOMBQNJRJS-XMMPIXPASA-N 1 2 405.567 4.270 50 10 HICALO Oc1c(Cl)cc(Cl)cc1[C@H]1Nc2cc(-c3cccs3)nn2C2=[NH+]CCN21 ZINC000001048826 557158178 /nfs/dbraw/zinc/15/81/78/557158178.db2.gz VLDUZAGOIFYBEX-INIZCTEOSA-N 1 2 406.298 4.268 50 10 HICALO CCCOc1ccc(/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000020326387 558355663 /nfs/dbraw/zinc/35/56/63/558355663.db2.gz FMQKYIMBYRTGAZ-OQKWZONESA-N 1 2 421.566 4.264 50 10 HICALO C[NH+]1CCN(C2=NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)S2)CC1 ZINC000020461393 558373014 /nfs/dbraw/zinc/37/30/14/558373014.db2.gz TYDXLPKLQSNZHK-BOPFTXTBSA-N 1 2 422.337 4.471 50 10 HICALO O=c1cc(-c2cc3ccccc3oc2=O)c2ccc(O)c(C[NH+]3CCCCC3)c2o1 ZINC000004339980 558426467 /nfs/dbraw/zinc/42/64/67/558426467.db2.gz VBZXDAZFKPFMFQ-UHFFFAOYSA-N 1 2 403.434 4.258 50 10 biogenic HICALO COc1ccc(N2CC[NH+](CC(=O)Nc3ccc(Oc4ccccc4)cc3)CC2)cc1 ZINC000052537586 568769752 /nfs/dbraw/zinc/76/97/52/568769752.db2.gz DFDOBWAFGIWGLD-UHFFFAOYSA-N 1 2 417.509 4.248 50 10 HICALO CC(C)[N@H+](Cc1ccccc1)Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc21 ZINC000012885836 569019752 /nfs/dbraw/zinc/01/97/52/569019752.db2.gz PZCGZRLFHIVUCB-UHFFFAOYSA-N 1 2 418.537 4.428 50 10 HICALO CC(C)[N@@H+](Cc1ccccc1)Cc1c(O)c(C(=O)N2CCOCC2)cc2ccccc21 ZINC000012885836 569019753 /nfs/dbraw/zinc/01/97/53/569019753.db2.gz PZCGZRLFHIVUCB-UHFFFAOYSA-N 1 2 418.537 4.428 50 10 HICALO CC(C)Oc1ccc(/C=C2/SC(N3CC[NH+](Cc4ccccc4)CC3)=NC2=O)cc1 ZINC000020326113 558355605 /nfs/dbraw/zinc/35/56/05/558355605.db2.gz BJHLEWXSIRLXDP-CJLVFECKSA-N 1 2 421.566 4.262 50 10 HICALO Cc1ccc(C)n1-c1ccc(C(=O)N[C@H](c2[nH+]ccn2C)c2ccc(F)cc2)cc1 ZINC000014406016 558654218 /nfs/dbraw/zinc/65/42/18/558654218.db2.gz LGIGTQCIHYXSOV-QFIPXVFZSA-N 1 2 402.473 4.486 50 10 HICALO COc1cccc(-n2c(C[N@H+](C)Cc3ccccc3O)nnc2SCC(C)C)c1 ZINC000055308155 558878888 /nfs/dbraw/zinc/87/88/88/558878888.db2.gz UHLTYPCEGAFBTJ-UHFFFAOYSA-N 1 2 412.559 4.362 50 10 HICALO COc1cccc(-n2c(C[N@@H+](C)Cc3ccccc3O)nnc2SCC(C)C)c1 ZINC000055308155 558878889 /nfs/dbraw/zinc/87/88/89/558878889.db2.gz UHLTYPCEGAFBTJ-UHFFFAOYSA-N 1 2 412.559 4.362 50 10 HICALO C[C@@H](NC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(N2CCC(C)CC2)cc1 ZINC000044854074 525325667 /nfs/dbraw/zinc/32/56/67/525325667.db2.gz SWSRPYZPWXIPCL-OAQYLSRUSA-N 1 2 421.585 4.246 50 10 HICALO COc1ccc(-c2c(C)c3ccc(O)c(C[NH+]4CCCCC4)c3oc2=O)cc1OC ZINC000004353840 558439453 /nfs/dbraw/zinc/43/94/53/558439453.db2.gz UXLJJGBAQOYQMV-UHFFFAOYSA-N 1 2 409.482 4.477 50 10 HICALO O=[N+]([O-])c1ccccc1-c1ccc(C(=S)N2CC[NH+](Cc3ccccc3)CC2)o1 ZINC000023115460 559012857 /nfs/dbraw/zinc/01/28/57/559012857.db2.gz HMKHTDCAYMPRNP-UHFFFAOYSA-N 1 2 407.495 4.348 50 10 HICALO COc1ccc(C[NH2+]Cc2ncc(Br)cc2Br)cc1C ZINC000096013619 568685473 /nfs/dbraw/zinc/68/54/73/568685473.db2.gz NZDBFQZSVBEKTC-UHFFFAOYSA-N 1 2 400.114 4.213 50 10 HICALO Oc1c(C[NH+]2CCN(c3ccccc3F)CC2)cc(Br)c2cccnc12 ZINC000053193561 568987712 /nfs/dbraw/zinc/98/77/12/568987712.db2.gz VNMWKWVDDVPSBF-UHFFFAOYSA-N 1 2 416.294 4.164 50 10 HICALO O=C(c1coc2ccc(O)c(C[NH+]3CCN(CC(F)(F)F)CC3)c12)c1ccccc1 ZINC000252493150 569387660 /nfs/dbraw/zinc/38/76/60/569387660.db2.gz NALGTAUZGGJEEY-UHFFFAOYSA-N 1 2 418.415 4.049 50 10 HICALO COc1ccc(OC)c(-c2cc3ccc(O)c(C[NH+]4CCC(C)CC4)c3oc2=O)c1 ZINC000004088919 568941424 /nfs/dbraw/zinc/94/14/24/568941424.db2.gz SBBDYMCXIUOOQS-UHFFFAOYSA-N 1 2 409.482 4.415 50 10 biogenic HICALO C[NH+]1CCN(C2=NC(=O)/C(=C\c3ccc(-c4cccc(C(F)(F)F)c4)o3)S2)CC1 ZINC000023109671 559011887 /nfs/dbraw/zinc/01/18/87/559011887.db2.gz VTSVUDWSZZKQCW-SFQUDFHCSA-N 1 2 421.444 4.183 50 10 HICALO Oc1c(F)cccc1C[N@@H+]1CCCC[C@@H]1c1nc(CCOc2ccc(F)cc2)no1 ZINC000169786273 853664515 /nfs/dbraw/zinc/66/45/15/853664515.db2.gz BBGAQNAUNRUSAV-LJQANCHMSA-N 1 2 415.440 4.402 50 10 HICALO Oc1c(F)cccc1C[N@H+]1CCCC[C@@H]1c1nc(CCOc2ccc(F)cc2)no1 ZINC000169786273 853664530 /nfs/dbraw/zinc/66/45/30/853664530.db2.gz BBGAQNAUNRUSAV-LJQANCHMSA-N 1 2 415.440 4.402 50 10 HICALO Oc1c(C[NH+]2CCN(c3ccc(F)cc3)CC2)cc(Br)c2cccnc12 ZINC000054340977 569072128 /nfs/dbraw/zinc/07/21/28/569072128.db2.gz HDCALMKZGZLBHX-UHFFFAOYSA-N 1 2 416.294 4.164 50 10 HICALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3c(C)cc(C)cc3C)C2=O)cc1 ZINC000002305208 132252154 /nfs/dbraw/zinc/25/21/54/132252154.db2.gz GKLFNXCHRXJHCM-ZHZULCJRSA-N 1 2 420.513 4.037 50 10 HICALO CC[NH+](CC)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1 ZINC000004820024 132289446 /nfs/dbraw/zinc/28/94/46/132289446.db2.gz ALZPOUVKNKMCJR-RCCKNPSSSA-N 1 2 420.513 4.235 50 10 HICALO CCCC1=NN(c2ccc(F)cc2)C(=O)C1=C(C)NCCSCc1[nH]c[nH+]c1C ZINC000100423343 559135017 /nfs/dbraw/zinc/13/50/17/559135017.db2.gz NTYMROCDOSFHBU-HKWRFOASSA-N 1 2 415.538 4.157 50 10 HICALO O=C(c1ccco1)c1coc2ccc(O)c(C[NH+]3CCN(c4ccccc4)CC3)c12 ZINC000252494203 569290726 /nfs/dbraw/zinc/29/07/26/569290726.db2.gz NOGCLDTXQYNZLY-UHFFFAOYSA-N 1 2 402.450 4.285 50 10 HICALO CCN1CC[NH+](Cc2c3c(ccc2O)oc(C)c3C(=O)Nc2ccc(C)cc2)CC1 ZINC000019794032 569430001 /nfs/dbraw/zinc/43/00/01/569430001.db2.gz AMIUWHMYRZHTKW-UHFFFAOYSA-N 1 2 407.514 4.145 50 10 HICALO