smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@H+](Cc1ccccc1)Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000000122782 206372063 /nfs/dbraw/zinc/37/20/63/206372063.db2.gz KRCRLEJHLWTLDE-UHFFFAOYSA-N 1 2 335.403 3.619 50 10 biogenic EHCALO CC1=NN(c2cccc(Cl)c2)C(=O)C1=C[NH2+]N(C)c1ccccc1 ZINC000100044383 563981425 /nfs/dbraw/zinc/98/14/25/563981425.db2.gz GJHITRGYHLNKGF-SFQUDFHCSA-N 1 2 340.814 3.587 50 10 EHCALO Cc1cc2oc(=O)c3c(c2c(O)c1C[N@H+]1CCC[C@H](C)C1)CCC3 ZINC000019912935 202026977 /nfs/dbraw/zinc/02/69/77/202026977.db2.gz LLIYLPUJZHLKKS-LBPRGKRZSA-N 1 2 327.424 3.528 50 10 EHCALO Cc1cc2oc(=O)c3c(c2c(O)c1C[N@@H+]1CCC[C@H](C)C1)CCC3 ZINC000019912935 202026980 /nfs/dbraw/zinc/02/69/80/202026980.db2.gz LLIYLPUJZHLKKS-LBPRGKRZSA-N 1 2 327.424 3.528 50 10 EHCALO C[C@@H]([NH2+]Cc1ccc2c(c1)CCO2)c1nc(-c2ccc(F)cc2)no1 ZINC000078553439 202396139 /nfs/dbraw/zinc/39/61/39/202396139.db2.gz PPCYSPSIIHEJEU-GFCCVEGCSA-N 1 2 339.370 3.661 50 10 EHCALO C[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3 ZINC000002549605 564150662 /nfs/dbraw/zinc/15/06/62/564150662.db2.gz DXYXRSDPVQPTJR-ZDUSSCGKSA-N 1 2 327.424 3.752 50 10 EHCALO C[C@H]1CCCC[N@H+]1Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3 ZINC000002549605 564150663 /nfs/dbraw/zinc/15/06/63/564150663.db2.gz DXYXRSDPVQPTJR-ZDUSSCGKSA-N 1 2 327.424 3.752 50 10 EHCALO Cc1c2ccc(O)c(C[NH+]3CCCC3)c2oc(=O)c1Cc1ccccc1 ZINC000000489426 564017524 /nfs/dbraw/zinc/01/75/24/564017524.db2.gz VZEJWHDAGMTCHS-UHFFFAOYSA-N 1 2 349.430 3.994 50 10 biogenic EHCALO CC(C)c1noc([C@H]2CCCC[N@@H+]2Cc2ccc(N(C)C)cc2)n1 ZINC000065286185 563845063 /nfs/dbraw/zinc/84/50/63/563845063.db2.gz CFYNLGWZGRWEKM-QGZVFWFLSA-N 1 2 328.460 3.986 50 10 EHCALO CC(C)c1noc([C@H]2CCCC[N@H+]2Cc2ccc(N(C)C)cc2)n1 ZINC000065286185 563845066 /nfs/dbraw/zinc/84/50/66/563845066.db2.gz CFYNLGWZGRWEKM-QGZVFWFLSA-N 1 2 328.460 3.986 50 10 EHCALO CC[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000000118318 563233435 /nfs/dbraw/zinc/23/34/35/563233435.db2.gz PMEIWKNMSSSUFB-CYBMUJFWSA-N 1 2 327.424 3.752 50 10 EHCALO CC[C@@H]1CCCC[N@H+]1Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000000118318 563233439 /nfs/dbraw/zinc/23/34/39/563233439.db2.gz PMEIWKNMSSSUFB-CYBMUJFWSA-N 1 2 327.424 3.752 50 10 EHCALO O=c1oc2c(ccc(O)c2C[NH+]2CCCCC2)c2c1CCCCC2 ZINC000005025772 563519357 /nfs/dbraw/zinc/51/93/57/563519357.db2.gz GGUZEBCHMIFFJH-UHFFFAOYSA-N 1 2 327.424 3.753 50 10 EHCALO O=c1oc2c(ccc(O)c2C[NH2+]CCc2ccccc2)c2c1CCCC2 ZINC000020590434 202050570 /nfs/dbraw/zinc/05/05/70/202050570.db2.gz ZECNBLRWGVYPCW-UHFFFAOYSA-N 1 2 349.430 3.710 50 10 EHCALO COc1ccc([NH+]2CCC(NC(=O)c3ccccc3Cl)CC2)cc1 ZINC000069698375 203036740 /nfs/dbraw/zinc/03/67/40/203036740.db2.gz QWMUQNBKWYHGJT-UHFFFAOYSA-N 1 2 344.842 3.747 50 10 EHCALO Cc1cc(CC(=O)NC2=[NH+]CCS2)c(C)n1-c1ccc(Cl)cc1 ZINC000009466026 564173783 /nfs/dbraw/zinc/17/37/83/564173783.db2.gz HKWSPIKSYJUJLI-UHFFFAOYSA-N 1 2 347.871 3.509 50 10 EHCALO Oc1c([C@H](c2ccc(F)cc2)[NH+]2CCOCC2)ccc2cccnc21 ZINC000019902436 202025442 /nfs/dbraw/zinc/02/54/42/202025442.db2.gz WUUASRHRNXRJTE-IBGZPJMESA-N 1 2 338.382 3.501 50 10 EHCALO CCCCOC(=O)c1sc2nc3c(cc2c1N)C[N@H+](C(C)C)CC3 ZINC000012250937 564033251 /nfs/dbraw/zinc/03/32/51/564033251.db2.gz OEPXZTPBJPYOLE-UHFFFAOYSA-N 1 2 347.484 3.602 50 10 EHCALO CCCCOC(=O)c1sc2nc3c(cc2c1N)C[N@@H+](C(C)C)CC3 ZINC000012250937 564033252 /nfs/dbraw/zinc/03/32/52/564033252.db2.gz OEPXZTPBJPYOLE-UHFFFAOYSA-N 1 2 347.484 3.602 50 10 EHCALO COc1ccc([NH+]2CCC(NC(=O)Nc3ccccc3F)CC2)cc1 ZINC000065594198 564108066 /nfs/dbraw/zinc/10/80/66/564108066.db2.gz SLVPBIZFQRPUDK-UHFFFAOYSA-N 1 2 343.402 3.625 50 10 EHCALO Cc1nc(N)sc1-c1csc(Nc2ccc([NH+](C)C)cc2)n1 ZINC000000089509 563221846 /nfs/dbraw/zinc/22/18/46/563221846.db2.gz AXLQBSBVVDAWDD-UHFFFAOYSA-N 1 2 331.470 3.967 50 10 EHCALO CC(C)c1noc([C@@H]2CCCC[N@@H+]2Cc2ccc(N(C)C)cc2)n1 ZINC000065286182 563845226 /nfs/dbraw/zinc/84/52/26/563845226.db2.gz CFYNLGWZGRWEKM-KRWDZBQOSA-N 1 2 328.460 3.986 50 10 EHCALO CC(C)c1noc([C@@H]2CCCC[N@H+]2Cc2ccc(N(C)C)cc2)n1 ZINC000065286182 563845229 /nfs/dbraw/zinc/84/52/29/563845229.db2.gz CFYNLGWZGRWEKM-KRWDZBQOSA-N 1 2 328.460 3.986 50 10 EHCALO C[N@H+]1C=CC(C(=O)N=NC(=O)c2ccc(Br)cc2)=CC1 ZINC000409415928 564076591 /nfs/dbraw/zinc/07/65/91/564076591.db2.gz DOQZJRFVBTWOCG-UHFFFAOYSA-N 1 2 334.173 3.784 50 10 EHCALO C[N@@H+]1C=CC(C(=O)N=NC(=O)c2ccc(Br)cc2)=CC1 ZINC000409415928 564076592 /nfs/dbraw/zinc/07/65/92/564076592.db2.gz DOQZJRFVBTWOCG-UHFFFAOYSA-N 1 2 334.173 3.784 50 10 EHCALO COc1ccc([NH+]2CCC(NC(=O)c3c(C)oc(C)c3C)CC2)cc1 ZINC000065594211 564108050 /nfs/dbraw/zinc/10/80/50/564108050.db2.gz UXRBBERQENXSHS-UHFFFAOYSA-N 1 2 342.439 3.612 50 10 EHCALO CC(C)(C)[NH2+]Cc1cc(Br)cc(Br)c1O ZINC000032210190 564177429 /nfs/dbraw/zinc/17/74/29/564177429.db2.gz POVQXWGLNGROCY-UHFFFAOYSA-N 1 2 337.055 3.805 50 10 EHCALO C[NH+](C)Cc1c(O)ccc2cc(-c3ccc(Cl)cc3)c(=O)oc21 ZINC000001237114 201358514 /nfs/dbraw/zinc/35/85/14/201358514.db2.gz MPUNMRIXLMXLSM-UHFFFAOYSA-N 1 2 329.783 3.881 50 10 biogenic EHCALO CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=C[NH2+]Nc1ccc(C)cc1 ZINC000000206843 563988562 /nfs/dbraw/zinc/98/85/62/563988562.db2.gz IXOCSVRHXSKMBQ-XDHOZWIPSA-N 1 2 334.423 3.835 50 10 EHCALO Oc1c([C@H](Nc2cccc[nH+]2)c2cccnc2)ccc2cccnc21 ZINC000013062710 563686849 /nfs/dbraw/zinc/68/68/49/563686849.db2.gz GQODCZOMDGLLAB-GOSISDBHSA-N 1 2 328.375 3.932 50 10 EHCALO C[N@H+](Cc1nc(C2CC2)no1)Cc1ccc(N2CCCCC2)cc1 ZINC000051476345 132181212 /nfs/dbraw/zinc/18/12/12/132181212.db2.gz GGYHONZPJMALBH-UHFFFAOYSA-N 1 2 326.444 3.569 50 10 EHCALO C[N@@H+](Cc1nc(C2CC2)no1)Cc1ccc(N2CCCCC2)cc1 ZINC000051476345 132181216 /nfs/dbraw/zinc/18/12/16/132181216.db2.gz GGYHONZPJMALBH-UHFFFAOYSA-N 1 2 326.444 3.569 50 10 EHCALO CC[C@H]1CCCC[N@@H+]1Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000000118315 563233366 /nfs/dbraw/zinc/23/33/66/563233366.db2.gz PMEIWKNMSSSUFB-ZDUSSCGKSA-N 1 2 327.424 3.752 50 10 EHCALO CC[C@H]1CCCC[N@H+]1Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000000118315 563233368 /nfs/dbraw/zinc/23/33/68/563233368.db2.gz PMEIWKNMSSSUFB-ZDUSSCGKSA-N 1 2 327.424 3.752 50 10 EHCALO CCCCOc1ccc(N2CCn3c4ccc(N)cc4[nH+]c3C2)cc1 ZINC000013684782 563710792 /nfs/dbraw/zinc/71/07/92/563710792.db2.gz GZPXWMKVXFIMPW-UHFFFAOYSA-N 1 2 336.439 3.818 50 10 EHCALO Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1CC[C@@H](c2ccccc2)C1 ZINC000085875670 564075128 /nfs/dbraw/zinc/07/51/28/564075128.db2.gz YAOFZBMTCQLESX-MRXNPFEDSA-N 1 2 335.403 3.797 50 10 biogenic EHCALO Cc1cc(=O)oc2c1ccc(O)c2C[N@H+]1CC[C@@H](c2ccccc2)C1 ZINC000085875670 564075129 /nfs/dbraw/zinc/07/51/29/564075129.db2.gz YAOFZBMTCQLESX-MRXNPFEDSA-N 1 2 335.403 3.797 50 10 biogenic EHCALO Cc1cc2oc(=O)c3c(c2c(O)c1C[NH+]1CCC(C)CC1)CCC3 ZINC000005235467 563523744 /nfs/dbraw/zinc/52/37/44/563523744.db2.gz LVBCTEXATGQOPJ-UHFFFAOYSA-N 1 2 327.424 3.528 50 10 EHCALO CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=C[NH2+]Nc1ccccc1C ZINC000100040873 219089312 /nfs/dbraw/zinc/08/93/12/219089312.db2.gz VLDRUJUAYNZUQF-PDGQHHTCSA-N 1 2 334.423 3.835 50 10 EHCALO Cc1cnc(C)c(-c2ccc(O)c(C[N@H+](C)Cc3nccs3)c2)n1 ZINC000020210344 212111653 /nfs/dbraw/zinc/11/16/53/212111653.db2.gz WJCZUUZQZCCFDR-UHFFFAOYSA-N 1 2 340.452 3.555 50 10 EHCALO Cc1cnc(C)c(-c2ccc(O)c(C[N@@H+](C)Cc3nccs3)c2)n1 ZINC000020210344 212111655 /nfs/dbraw/zinc/11/16/55/212111655.db2.gz WJCZUUZQZCCFDR-UHFFFAOYSA-N 1 2 340.452 3.555 50 10 EHCALO O=C1/C(=C\c2cccnc2)c2ccc(Cl)cc2N1C[NH+]1CCCC1 ZINC000008991929 211028220 /nfs/dbraw/zinc/02/82/20/211028220.db2.gz RTEGZJUAXUFYSV-YVLHZVERSA-N 1 2 339.826 3.676 50 10 EHCALO Cc1cc2oc(=O)c3c(c2c(O)c1C[N@H+]1CCC[C@@H](C)C1)CCC3 ZINC000019912933 212083464 /nfs/dbraw/zinc/08/34/64/212083464.db2.gz LLIYLPUJZHLKKS-GFCCVEGCSA-N 1 2 327.424 3.528 50 10 EHCALO Cc1cc2oc(=O)c3c(c2c(O)c1C[N@@H+]1CCC[C@@H](C)C1)CCC3 ZINC000019912933 212083465 /nfs/dbraw/zinc/08/34/65/212083465.db2.gz LLIYLPUJZHLKKS-GFCCVEGCSA-N 1 2 327.424 3.528 50 10 EHCALO COc1ccc(N2CC[NH+](Cc3nc4ccccc4s3)CC2)cc1 ZINC000023818232 563867576 /nfs/dbraw/zinc/86/75/76/563867576.db2.gz SZIUPMJUGDXOPV-UHFFFAOYSA-N 1 2 339.464 3.627 50 10 EHCALO CC1CC[NH+](Cc2c(O)ccc3c4c(c(=O)oc32)CCCC4)CC1 ZINC000006142181 564090761 /nfs/dbraw/zinc/09/07/61/564090761.db2.gz GEEDXBARCMXBCA-UHFFFAOYSA-N 1 2 327.424 3.609 50 10 biogenic EHCALO Cc1cc2oc(=O)c3c(c2c(O)c1C[NH+]1CCC(C)CC1)CCCC3 ZINC000004540344 210217110 /nfs/dbraw/zinc/21/71/10/210217110.db2.gz MOOOOAKOGGRDCN-UHFFFAOYSA-N 1 2 341.451 3.918 50 10 EHCALO Oc1c(Cl)cc(Cl)cc1C[NH2+]Cc1cccnc1-n1cccn1 ZINC000078394090 217046567 /nfs/dbraw/zinc/04/65/67/217046567.db2.gz RAYPSBKGFRSIEA-UHFFFAOYSA-N 1 2 349.221 3.570 50 10 EHCALO CC(C)CCN1C(=O)C(=CNc2ccc([NH+](C)C)cc2)SC1=S ZINC000013734573 563720053 /nfs/dbraw/zinc/72/00/53/563720053.db2.gz HPMGWDCGBOSUBZ-RVDMUPIBSA-N 1 2 349.525 3.912 50 10 EHCALO Oc1c([C@H](Nc2cccc[nH+]2)c2ccncc2)ccc2cccnc21 ZINC000019843007 212074866 /nfs/dbraw/zinc/07/48/66/212074866.db2.gz GYRDVQBCFXEYGD-GOSISDBHSA-N 1 2 328.375 3.932 50 10 EHCALO CC1=CC(=C2SC(=S)NC2=O)C=C(C)[NH+]1CCc1ccccc1 ZINC000685944445 564051394 /nfs/dbraw/zinc/05/13/94/564051394.db2.gz MMXOFMTXGNCHFJ-UHFFFAOYSA-N 1 2 342.489 3.754 50 10 EHCALO COc1ccc(N2CC[NH+](Cc3ncc(-c4ccccc4)o3)CC2)cc1 ZINC000007489476 135680408 /nfs/dbraw/zinc/68/04/08/135680408.db2.gz YAUQKPYDLLXVFV-UHFFFAOYSA-N 1 2 349.434 3.672 50 10 EHCALO COc1ccc(N2CCN(c3cc(C)c4ccccc4[nH+]3)CC2)cc1 ZINC000006823799 135677394 /nfs/dbraw/zinc/67/73/94/135677394.db2.gz BEKDMWUPVWIZGM-UHFFFAOYSA-N 1 2 333.435 3.878 50 10 EHCALO Nc1ccc(N2CC[NH+](Cc3ccc(Cl)cc3Cl)CC2)cc1 ZINC000012396526 563659646 /nfs/dbraw/zinc/65/96/46/563659646.db2.gz SFXGNGGTOITZHM-UHFFFAOYSA-N 1 2 336.266 3.898 50 10 EHCALO Oc1c([C@@H](c2ccc(F)cc2)[NH+]2CCOCC2)ccc2cccnc21 ZINC000019902438 212081743 /nfs/dbraw/zinc/08/17/43/212081743.db2.gz WUUASRHRNXRJTE-LJQANCHMSA-N 1 2 338.382 3.501 50 10 EHCALO COc1cc(C=O)cc(C[NH+]2CCC(Cc3ccccc3)CC2)c1O ZINC000226762992 536722685 /nfs/dbraw/zinc/72/26/85/536722685.db2.gz RKXZHPSAGPOXNY-UHFFFAOYSA-N 1 2 339.435 3.668 50 10 EHCALO C[N@H+](CC(=O)NC(C)(C)C)Cc1cc(Cl)c2ccccc2c1O ZINC000014183181 563747760 /nfs/dbraw/zinc/74/77/60/563747760.db2.gz RSRDZMPQMKMYPH-UHFFFAOYSA-N 1 2 334.847 3.545 50 10 EHCALO C[N@@H+](CC(=O)NC(C)(C)C)Cc1cc(Cl)c2ccccc2c1O ZINC000014183181 563747762 /nfs/dbraw/zinc/74/77/62/563747762.db2.gz RSRDZMPQMKMYPH-UHFFFAOYSA-N 1 2 334.847 3.545 50 10 EHCALO Cn1ncc2c1CCC[C@H]2[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000037087356 213133212 /nfs/dbraw/zinc/13/32/12/213133212.db2.gz XQQBKAYQGIQXRX-CYBMUJFWSA-N 1 2 326.227 3.600 50 10 EHCALO Cn1c2ccccc2[nH+]c1NCc1cc(Br)ccc1O ZINC000000111419 563229963 /nfs/dbraw/zinc/22/99/63/563229963.db2.gz SWQBUISJAVRRGD-UHFFFAOYSA-N 1 2 332.201 3.654 50 10 EHCALO C[C@@H]1CCC[C@H](C)[N@H+]1Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000000122751 563986835 /nfs/dbraw/zinc/98/68/35/563986835.db2.gz BXBZFKOKZVDMTA-BETUJISGSA-N 1 2 327.424 3.750 50 10 EHCALO C[C@@H]1CCC[C@H](C)[N@@H+]1Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000000122751 563986836 /nfs/dbraw/zinc/98/68/36/563986836.db2.gz BXBZFKOKZVDMTA-BETUJISGSA-N 1 2 327.424 3.750 50 10 EHCALO Cc1nn(C)c(C)c1[C@@H](C)[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000071857581 564176091 /nfs/dbraw/zinc/17/60/91/564176091.db2.gz YYLZJIBTEXABMV-MRVPVSSYSA-N 1 2 328.243 3.900 50 10 EHCALO C[C@@H]1CCC[C@@H](C)[NH+]1Cc1cc2c3c(c(=O)oc2cc1O)CCC3 ZINC000006078286 564073520 /nfs/dbraw/zinc/07/35/20/564073520.db2.gz RKUHDQVHEZHFQE-CHWSQXEVSA-N 1 2 327.424 3.750 50 10 EHCALO Cc1cc([C@H]2CCC[N@@H+]2Cc2cc(Br)ccc2O)no1 ZINC000021720187 212243812 /nfs/dbraw/zinc/24/38/12/212243812.db2.gz YBPOWRRGIPXFIK-CQSZACIVSA-N 1 2 337.217 3.788 50 10 EHCALO Cc1cc([C@H]2CCC[N@H+]2Cc2cc(Br)ccc2O)no1 ZINC000021720187 212243814 /nfs/dbraw/zinc/24/38/14/212243814.db2.gz YBPOWRRGIPXFIK-CQSZACIVSA-N 1 2 337.217 3.788 50 10 EHCALO C[NH+](C)c1ccc(Nc2nc3c(s2)C(=O)c2ccccc2C3=O)cc1 ZINC000072194232 216068553 /nfs/dbraw/zinc/06/85/53/216068553.db2.gz LEVLQACRDNIMCT-UHFFFAOYSA-N 1 2 349.415 3.728 50 10 EHCALO O=c1oc2c(ccc(O)c2C[NH+]2CCCCCC2)c2c1CCCC2 ZINC000000150029 563246116 /nfs/dbraw/zinc/24/61/16/563246116.db2.gz SCCQFAQJECPUFQ-UHFFFAOYSA-N 1 2 327.424 3.753 50 10 EHCALO Cc1cc(C(=O)N2CCC[C@H](c3[nH]cc[nH+]3)C2)c(C)n1-c1ccccc1 ZINC000075556659 563967366 /nfs/dbraw/zinc/96/73/66/563967366.db2.gz UXKZXEYCNOJVMN-KRWDZBQOSA-N 1 2 348.450 3.837 50 10 EHCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2ccncc2)ccc2cccnc21 ZINC000000086450 563220455 /nfs/dbraw/zinc/22/04/55/563220455.db2.gz GYRDVQBCFXEYGD-SFHVURJKSA-N 1 2 328.375 3.932 50 10 EHCALO CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=C[NH2+]Nc1cccc(C)c1 ZINC000004413326 210189049 /nfs/dbraw/zinc/18/90/49/210189049.db2.gz NZCJDRKHXAYHNA-UNOMPAQXSA-N 1 2 334.423 3.835 50 10 EHCALO O=C(Cc1ccccc1)c1ccc(O)c(C[NH+]2CCCCC2)c1O ZINC000023135312 212353643 /nfs/dbraw/zinc/35/36/43/212353643.db2.gz OGEHKOMXODVETQ-UHFFFAOYSA-N 1 2 325.408 3.509 50 10 biogenic EHCALO O=[N+]([O-])c1ccc(O)c(C[NH2+]Cc2ccc(Cl)cc2Cl)c1 ZINC000057567063 564154977 /nfs/dbraw/zinc/15/49/77/564154977.db2.gz XLAHUFSOMVCGLG-UHFFFAOYSA-N 1 2 327.167 3.897 50 10 EHCALO Cc1cc(C(=O)N2CCC[C@@H](c3[nH]cc[nH+]3)C2)c(C)n1-c1ccccc1 ZINC000075556663 563967356 /nfs/dbraw/zinc/96/73/56/563967356.db2.gz UXKZXEYCNOJVMN-QGZVFWFLSA-N 1 2 348.450 3.837 50 10 EHCALO C[C@H]1CCC[C@H](C)[NH+]1Cc1cc2c3c(c(=O)oc2cc1O)CCC3 ZINC000006078278 564073512 /nfs/dbraw/zinc/07/35/12/564073512.db2.gz RKUHDQVHEZHFQE-STQMWFEESA-N 1 2 327.424 3.750 50 10 EHCALO C[C@@H]1CCC[C@H](C)[N@H+]1Cc1cc2c3c(c(=O)oc2cc1O)CCC3 ZINC000006078268 564073537 /nfs/dbraw/zinc/07/35/37/564073537.db2.gz RKUHDQVHEZHFQE-BETUJISGSA-N 1 2 327.424 3.750 50 10 EHCALO C[C@@H]1CCC[C@H](C)[N@@H+]1Cc1cc2c3c(c(=O)oc2cc1O)CCC3 ZINC000006078268 564073538 /nfs/dbraw/zinc/07/35/38/564073538.db2.gz RKUHDQVHEZHFQE-BETUJISGSA-N 1 2 327.424 3.750 50 10 EHCALO Cn1ncc2c1CCC[C@@H]2[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000037087357 213132811 /nfs/dbraw/zinc/13/28/11/213132811.db2.gz XQQBKAYQGIQXRX-ZDUSSCGKSA-N 1 2 326.227 3.600 50 10 EHCALO Cc1cc2oc(=O)c3c(c2c(O)c1C[NH+]1CCCCC1)CCCC3 ZINC000004995482 210353788 /nfs/dbraw/zinc/35/37/88/210353788.db2.gz GANBHWZYQFKGOE-UHFFFAOYSA-N 1 2 327.424 3.672 50 10 EHCALO C[C@H]1CCC[N@H+](Cc2c(O)ccc3c4c(c(=O)oc32)CCCC4)C1 ZINC000002549595 563440542 /nfs/dbraw/zinc/44/05/42/563440542.db2.gz JZGHSGDMSTWICS-ZDUSSCGKSA-N 1 2 327.424 3.609 50 10 EHCALO C[C@H]1CCC[N@@H+](Cc2c(O)ccc3c4c(c(=O)oc32)CCCC4)C1 ZINC000002549595 563440545 /nfs/dbraw/zinc/44/05/45/563440545.db2.gz JZGHSGDMSTWICS-ZDUSSCGKSA-N 1 2 327.424 3.609 50 10 EHCALO COc1ccc(NN=C2C=CC(=O)C(C[NH+]3CCOCC3)=C2)cc1 ZINC000020413612 212126813 /nfs/dbraw/zinc/12/68/13/212126813.db2.gz XSTLIZJUWOLKTH-FMQUCBEESA-N 1 2 327.384 3.648 50 10 EHCALO C[C@@H]1CCC[C@@H](C)[NH+]1Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000000122744 563986852 /nfs/dbraw/zinc/98/68/52/563986852.db2.gz BXBZFKOKZVDMTA-CHWSQXEVSA-N 1 2 327.424 3.750 50 10 EHCALO C[C@H]1CCC[C@H](C)[NH+]1Cc1c(O)ccc2c3c(c(=O)oc21)CCC3 ZINC000000122747 563986858 /nfs/dbraw/zinc/98/68/58/563986858.db2.gz BXBZFKOKZVDMTA-STQMWFEESA-N 1 2 327.424 3.750 50 10 EHCALO OCc1ccc(C[NH2+]Cc2cc(Cl)cc(Cl)c2O)cc1F ZINC000071792557 564175337 /nfs/dbraw/zinc/17/53/37/564175337.db2.gz AANWLHNIFSOQPQ-UHFFFAOYSA-N 1 2 330.186 3.620 50 10 EHCALO CC1CC[NH+](Cc2c(O)ccc(C(=O)Cc3ccccc3)c2O)CC1 ZINC000023135354 212353597 /nfs/dbraw/zinc/35/35/97/212353597.db2.gz VXELKIKTXIAGJX-UHFFFAOYSA-N 1 2 339.435 3.755 50 10 biogenic EHCALO Cc1cc([C@@H]2CCC[N@@H+]2Cc2cc(Br)ccc2O)no1 ZINC000021720185 212244993 /nfs/dbraw/zinc/24/49/93/212244993.db2.gz YBPOWRRGIPXFIK-AWEZNQCLSA-N 1 2 337.217 3.788 50 10 EHCALO Cc1cc([C@@H]2CCC[N@H+]2Cc2cc(Br)ccc2O)no1 ZINC000021720185 212244995 /nfs/dbraw/zinc/24/49/95/212244995.db2.gz YBPOWRRGIPXFIK-AWEZNQCLSA-N 1 2 337.217 3.788 50 10 EHCALO C[C@@H]1CCC[N@H+](Cc2c(O)ccc3c4c(c(=O)oc32)CCCC4)C1 ZINC000002549597 563440525 /nfs/dbraw/zinc/44/05/25/563440525.db2.gz JZGHSGDMSTWICS-CYBMUJFWSA-N 1 2 327.424 3.609 50 10 EHCALO C[C@@H]1CCC[N@@H+](Cc2c(O)ccc3c4c(c(=O)oc32)CCCC4)C1 ZINC000002549597 563440529 /nfs/dbraw/zinc/44/05/29/563440529.db2.gz JZGHSGDMSTWICS-CYBMUJFWSA-N 1 2 327.424 3.609 50 10 EHCALO COc1ccc([NH+]2CCC(NC(=O)Nc3ccccc3C)CC2)cc1 ZINC000069557365 215469063 /nfs/dbraw/zinc/46/90/63/215469063.db2.gz QQNJWLOUZLCGAH-UHFFFAOYSA-N 1 2 339.439 3.794 50 10 EHCALO Oc1ccc(Cl)cc1C[NH+]1CCN(C/C=C/c2ccccc2)CC1 ZINC000022579054 563863475 /nfs/dbraw/zinc/86/34/75/563863475.db2.gz RXGURCUANJMKCF-QPJJXVBHSA-N 1 2 342.870 3.877 50 10 EHCALO Oc1ccc(Cl)cc1CN1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000022579054 563863478 /nfs/dbraw/zinc/86/34/78/563863478.db2.gz RXGURCUANJMKCF-QPJJXVBHSA-N 1 2 342.870 3.877 50 10 EHCALO Cc1cc(C(=O)C[NH2+]Cc2ccco2)c(C)n1-c1ccc(F)cc1 ZINC000061711065 564000306 /nfs/dbraw/zinc/00/03/06/564000306.db2.gz LLEXZMRWPGTEDK-UHFFFAOYSA-N 1 2 326.371 3.799 50 10 EHCALO CN(C)c1ccc(/C=C/C[NH+]2CCN(Cc3ccccc3)CC2)cc1 ZINC000019634528 212052896 /nfs/dbraw/zinc/05/28/96/212052896.db2.gz OHXSISJYROCCPE-RMKNXTFCSA-N 1 2 335.495 3.584 50 10 EHCALO CCC[NH+](CCC)Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3 ZINC000002549615 563440474 /nfs/dbraw/zinc/44/04/74/563440474.db2.gz CABURUJAESMVDK-UHFFFAOYSA-N 1 2 329.440 3.999 50 10 EHCALO CC1=NN(c2cccc(Cl)c2)C(=O)C1=C[NH2+]Nc1ccccc1 ZINC000016694217 563820674 /nfs/dbraw/zinc/82/06/74/563820674.db2.gz ZBGXEBCIYPTCAE-WJDWOHSUSA-N 1 2 326.787 3.563 50 10 EHCALO C[N@H+](Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C1CCCCC1 ZINC000000122763 563235462 /nfs/dbraw/zinc/23/54/62/563235462.db2.gz HDKILBAFQRHTBS-UHFFFAOYSA-N 1 2 327.424 3.752 50 10 EHCALO C[N@@H+](Cc1c(O)ccc2c3c(c(=O)oc21)CCC3)C1CCCCC1 ZINC000000122763 563235465 /nfs/dbraw/zinc/23/54/65/563235465.db2.gz HDKILBAFQRHTBS-UHFFFAOYSA-N 1 2 327.424 3.752 50 10 EHCALO Cc1nn(C)c(C)c1[C@H](C)[NH2+]Cc1cc(Cl)cc(Cl)c1O ZINC000071857582 564176105 /nfs/dbraw/zinc/17/61/05/564176105.db2.gz YYLZJIBTEXABMV-QMMMGPOBSA-N 1 2 328.243 3.900 50 10 EHCALO COc1ccc([NH+]2CCC(NC(=O)CC(C3CC3)C3CC3)CC2)cc1 ZINC000065609461 536670814 /nfs/dbraw/zinc/67/08/14/536670814.db2.gz OHJCSUUICJBPFQ-UHFFFAOYSA-N 1 2 342.483 3.607 50 10 EHCALO O=[N+]([O-])c1ccc(C[N@@H+](Cc2ccco2)Cc2ccccc2O)o1 ZINC000095430310 218373143 /nfs/dbraw/zinc/37/31/43/218373143.db2.gz VYNSVKHNOLAAAC-UHFFFAOYSA-N 1 2 328.324 3.689 50 10 EHCALO O=[N+]([O-])c1ccc(C[N@H+](Cc2ccco2)Cc2ccccc2O)o1 ZINC000095430310 218373145 /nfs/dbraw/zinc/37/31/45/218373145.db2.gz VYNSVKHNOLAAAC-UHFFFAOYSA-N 1 2 328.324 3.689 50 10 EHCALO C[C@H]([NH2+]Cc1ccc2c(c1)CCO2)c1nc(-c2ccc(F)cc2)no1 ZINC000078553436 217075609 /nfs/dbraw/zinc/07/56/09/217075609.db2.gz PPCYSPSIIHEJEU-LBPRGKRZSA-N 1 2 339.370 3.661 50 10 EHCALO Oc1c([C@@H](Nc2cccc[nH+]2)c2cccnc2)ccc2cccnc21 ZINC000085584344 564013820 /nfs/dbraw/zinc/01/38/20/564013820.db2.gz GQODCZOMDGLLAB-SFHVURJKSA-N 1 2 328.375 3.932 50 10 EHCALO O=C1c2ccccc2-c2onc3ccc(NCCCn4cc[nH+]c4)c1c32 ZINC000002417895 564134775 /nfs/dbraw/zinc/13/47/75/564134775.db2.gz SIJFRVCYVJSYJY-UHFFFAOYSA-N 1 2 344.374 3.738 50 10 EHCALO CC1=NN(c2cccc(Cl)c2)C(=O)C1=C[NH2+]Nc1ccc(C)cc1 ZINC000223247471 564039379 /nfs/dbraw/zinc/03/93/79/564039379.db2.gz HBOFWEILFZPKQI-BOPFTXTBSA-N 1 2 340.814 3.872 50 10 EHCALO COc1ccc(-c2c(C)c3ccc(O)c(C[NH+](C)C)c3oc2=O)cc1 ZINC000004353828 210177223 /nfs/dbraw/zinc/17/72/23/210177223.db2.gz VXZGKPZOKQYPDA-UHFFFAOYSA-N 1 2 339.391 3.544 50 10 biogenic EHCALO Cc1nc(C2([NH2+]Cc3cc(Cl)cc(Cl)c3O)CCCC2)no1 ZINC000078394211 217046924 /nfs/dbraw/zinc/04/69/24/217046924.db2.gz SAHVXSSKFWEGBH-UHFFFAOYSA-N 1 2 342.226 3.950 50 10 EHCALO COc1ccc(N2CC[N@H+](Cc3coc(C(C)C)n3)CC2(C)C)cc1 ZINC000097698687 219049192 /nfs/dbraw/zinc/04/91/92/219049192.db2.gz BEPOAPBZYODMBA-UHFFFAOYSA-N 1 2 343.471 3.907 50 10 EHCALO COc1ccc(N2CC[N@@H+](Cc3coc(C(C)C)n3)CC2(C)C)cc1 ZINC000097698687 219049195 /nfs/dbraw/zinc/04/91/95/219049195.db2.gz BEPOAPBZYODMBA-UHFFFAOYSA-N 1 2 343.471 3.907 50 10 EHCALO CN(C)c1ccc(CN2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000019537622 212040496 /nfs/dbraw/zinc/04/04/96/212040496.db2.gz WGLXGFHKJSEEOM-RMKNXTFCSA-N 1 2 335.495 3.584 50 10 EHCALO Cc1cc(=O)oc2c1ccc(O)c2C[N@@H+]1CC[C@H](c2ccccc2)C1 ZINC000085875666 564075152 /nfs/dbraw/zinc/07/51/52/564075152.db2.gz YAOFZBMTCQLESX-INIZCTEOSA-N 1 2 335.403 3.797 50 10 biogenic EHCALO Cc1cc(=O)oc2c1ccc(O)c2C[N@H+]1CC[C@H](c2ccccc2)C1 ZINC000085875666 564075153 /nfs/dbraw/zinc/07/51/53/564075153.db2.gz YAOFZBMTCQLESX-INIZCTEOSA-N 1 2 335.403 3.797 50 10 biogenic EHCALO C[C@@H]1CCCC[N@@H+]1Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3 ZINC000002549607 564150694 /nfs/dbraw/zinc/15/06/94/564150694.db2.gz DXYXRSDPVQPTJR-CYBMUJFWSA-N 1 2 327.424 3.752 50 10 EHCALO C[C@@H]1CCCC[N@H+]1Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3 ZINC000002549607 564150695 /nfs/dbraw/zinc/15/06/95/564150695.db2.gz DXYXRSDPVQPTJR-CYBMUJFWSA-N 1 2 327.424 3.752 50 10 EHCALO COc1cc2c(cc1OC)C(/C=C/c1ccc(N(C)C)cc1)=[NH+]CC2 ZINC000000488118 564017340 /nfs/dbraw/zinc/01/73/40/564017340.db2.gz PWSDHMIEMOPUPB-JXMROGBWSA-N 1 2 336.435 3.828 50 10 biogenic EHCALO COc1ccc([NH+]2CCC(NC(=O)C3=C(Cl)CCCC3)CC2)cc1 ZINC000071888069 563386393 /nfs/dbraw/zinc/38/63/93/563386393.db2.gz KGZIDESUZXMWTN-UHFFFAOYSA-N 1 2 348.874 3.847 50 10 EHCALO COc1ccc([NH+]2CCC(NC(=O)C=C(C3CC3)C3CC3)CC2)cc1 ZINC000071924432 563662403 /nfs/dbraw/zinc/66/24/03/563662403.db2.gz WSKZOIJNHBAGSP-UHFFFAOYSA-N 1 2 340.467 3.527 50 10 EHCALO Cc1cc(NCc2ccc(N(C)C)c(F)c2)nc(-c2ccncc2)[nH+]1 ZINC000057829425 564155986 /nfs/dbraw/zinc/15/59/86/564155986.db2.gz NFKLQZWSTOCGNV-UHFFFAOYSA-N 1 2 337.402 3.664 50 10 EHCALO