smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(OC[C@@H](O)Cn2c(NCCCn3cc[nH+]c3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000001770939 194136736 /nfs/dbraw/zinc/13/67/36/194136736.db2.gz PPBXARFHHYIWBO-HNNXBMFYSA-N 1 2 469.502 0.571 50 0 JCAALO Cc1ccccc1OC[C@H](O)Cn1c(NCCCn2cc[nH+]c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000001833189 194148553 /nfs/dbraw/zinc/14/85/53/194148553.db2.gz ZEVVDQUUGVZHMS-QGZVFWFLSA-N 1 2 467.530 0.881 50 0 JCAALO Cn1c2nc(C[NH+]3CCC(C(N)=O)CC3)n(Cc3c(F)cccc3Cl)c2c(=O)n(C)c1=O ZINC000002205248 194158040 /nfs/dbraw/zinc/15/80/40/194158040.db2.gz FPKJXJHXHLQYAQ-UHFFFAOYSA-N 1 2 462.913 0.972 50 0 JCAALO Cn1c2nc(CN3CCN(c4ccc(F)cc4)CC3)n(CC[NH+]3CCOCC3)c2c(=O)n(C)c1=O ZINC000002347680 554159983 /nfs/dbraw/zinc/15/99/83/554159983.db2.gz MGFKKCXGOOGLBK-UHFFFAOYSA-N 1 2 485.564 0.227 50 0 JCAALO Cn1c2nc(CN3CCN(c4ccccc4)CC3)n(CC[NH+]3CCOCC3)c2c(=O)n(C)c1=O ZINC000002358344 194160284 /nfs/dbraw/zinc/16/02/84/194160284.db2.gz WHKRFCMSRHWNGW-UHFFFAOYSA-N 1 2 467.574 0.088 50 0 JCAALO Cn1c2nc(CN3CCN(c4ccccc4F)CC3)n(CC[NH+]3CCOCC3)c2c(=O)n(C)c1=O ZINC000002364943 194160236 /nfs/dbraw/zinc/16/02/36/194160236.db2.gz BFMFGUONVKKSRV-UHFFFAOYSA-N 1 2 485.564 0.227 50 0 JCAALO COc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nc(N)cc(N)[nH+]3)cc2)nc(OC)n1 ZINC000002671294 554279310 /nfs/dbraw/zinc/27/93/10/554279310.db2.gz FROGABNVAFLMDR-UHFFFAOYSA-N 1 2 492.543 0.980 50 0 JCAALO Nc1ncc(Br)cc1S(=O)(=O)NCCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000002972885 194189474 /nfs/dbraw/zinc/18/94/74/194189474.db2.gz HAZANFLQXSNYIL-UHFFFAOYSA-N 1 2 469.365 0.839 50 0 JCAALO Cn1c2nc(CN3CCN(c4cccc(Cl)c4)CC3)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000004003578 194368760 /nfs/dbraw/zinc/36/87/60/194368760.db2.gz KIZCUAVZCFCWAP-UHFFFAOYSA-N 1 2 487.992 0.731 50 0 JCAALO Cn1c2nc(CN3CCN(c4ccc(F)cc4)CC3)n(CC[NH+]3CCOCC3)c2c(=O)[nH]c1=O ZINC000004003776 194368691 /nfs/dbraw/zinc/36/86/91/194368691.db2.gz ZRAADLNLISUCAE-UHFFFAOYSA-N 1 2 471.537 0.217 50 0 JCAALO Cn1c2nc(N3CC[NH+](C)CC3)n(CC(=O)C34CC5CC(CC(C5)C3)C4)c2c(=O)n(C)c1=O ZINC000004042952 194371865 /nfs/dbraw/zinc/37/18/65/194371865.db2.gz XZHDXSCYMYRUDM-UHFFFAOYSA-N 1 2 454.575 0.971 50 0 biogenic JCAALO Cc1ccccc1C(=O)N1CCN(c2nc(N3CCOCC3)[nH+]c(N3CCOCC3)n2)CC1 ZINC000004196956 194383779 /nfs/dbraw/zinc/38/37/79/194383779.db2.gz BIKDPBBSPDQTKG-UHFFFAOYSA-N 1 2 453.547 0.816 50 0 JCAALO Cc1ccccc1C(=O)N1CCN(c2nc(N3CCOCC3)nc(N3CCOCC3)[nH+]2)CC1 ZINC000004196956 194383775 /nfs/dbraw/zinc/38/37/75/194383775.db2.gz BIKDPBBSPDQTKG-UHFFFAOYSA-N 1 2 453.547 0.816 50 0 JCAALO Cn1c2nc(N3CC[NH+](C)CC3)n(CC(=O)c3ccc(Br)cc3)c2c(=O)[nH]c1=O ZINC000005313283 523928383 /nfs/dbraw/zinc/92/83/83/523928383.db2.gz WTRQZYIVUUUABW-UHFFFAOYSA-N 1 2 461.320 0.821 50 0 JCAALO Cc1ccccc1OC[C@@H](O)Cn1c(NCCCn2cc[nH+]c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005358423 525310928 /nfs/dbraw/zinc/31/09/28/525310928.db2.gz ZEVVDQUUGVZHMS-KRWDZBQOSA-N 1 2 467.530 0.881 50 0 JCAALO COc1ccc(OC[C@@H](O)Cn2c(NCCCn3cc[nH+]c3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000006444922 554539148 /nfs/dbraw/zinc/53/91/48/554539148.db2.gz HSXNPLHSZWNYHE-INIZCTEOSA-N 1 2 483.529 0.581 50 0 biogenic JCAALO COc1ccc(OC[C@H](O)Cn2c(NCCCn3cc[nH+]c3)nc3c2c(=O)n(C)c(=O)n3C)cc1 ZINC000006444925 554539170 /nfs/dbraw/zinc/53/91/70/554539170.db2.gz HSXNPLHSZWNYHE-MRXNPFEDSA-N 1 2 483.529 0.581 50 0 biogenic JCAALO Cn1c2nc(N3CC[NH+](C)CC3)n(CC(=O)c3ccc(Br)cc3)c2c(=O)n(C)c1=O ZINC000008659788 523928195 /nfs/dbraw/zinc/92/81/95/523928195.db2.gz ZBDXFKAFSDVTKP-UHFFFAOYSA-N 1 2 475.347 0.831 50 0 JCAALO Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)c1 ZINC000008684099 562952043 /nfs/dbraw/zinc/95/20/43/562952043.db2.gz NGUXJOOXRLGIRW-LJQANCHMSA-N 1 2 463.560 0.560 50 0 JCAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000008684582 562952197 /nfs/dbraw/zinc/95/21/97/562952197.db2.gz NWGFBOOTDAKJAG-MRXNPFEDSA-N 1 2 455.924 0.206 50 0 JCAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000008684583 562952171 /nfs/dbraw/zinc/95/21/71/562952171.db2.gz NWGFBOOTDAKJAG-INIZCTEOSA-N 1 2 455.924 0.206 50 0 JCAALO Cc1cc(C)c(S(=O)(=O)N2CCCO[C@@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)c(C)c1 ZINC000008684637 562952182 /nfs/dbraw/zinc/95/21/82/562952182.db2.gz FXKCPWRNMAGRPR-LJQANCHMSA-N 1 2 477.587 0.868 50 0 JCAALO Cc1cc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)c(C)c1 ZINC000008684638 562952187 /nfs/dbraw/zinc/95/21/87/562952187.db2.gz FXKCPWRNMAGRPR-IBGZPJMESA-N 1 2 477.587 0.868 50 0 JCAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000008684639 562952153 /nfs/dbraw/zinc/95/21/53/562952153.db2.gz KPBUQHRAMUNKBA-QGZVFWFLSA-N 1 2 469.951 0.596 50 0 JCAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000008684641 562952189 /nfs/dbraw/zinc/95/21/89/562952189.db2.gz KPBUQHRAMUNKBA-KRWDZBQOSA-N 1 2 469.951 0.596 50 0 JCAALO Cc1ccc(C)c(S(=O)(=O)N2CCCO[C@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)c1 ZINC000008684644 562952168 /nfs/dbraw/zinc/95/21/68/562952168.db2.gz NGUXJOOXRLGIRW-IBGZPJMESA-N 1 2 463.560 0.560 50 0 JCAALO CC1=[NH+]N(CC(N)=O)c2nc3c(c(=O)n(Cc4c(Cl)cccc4Cl)c(=O)n3C)n2C1 ZINC000008709878 569595574 /nfs/dbraw/zinc/59/55/74/569595574.db2.gz FTRQRAJJDBFMQI-UHFFFAOYSA-N 1 2 450.286 0.933 50 0 JCAALO Cn1c(N)c(C(=O)CSc2nnc(C[NH+]3CCCC3)n2-c2ccccc2)c(=O)n(C)c1=O ZINC000008726159 569600741 /nfs/dbraw/zinc/60/07/41/569600741.db2.gz UZXHYLKGAZNNSE-UHFFFAOYSA-N 1 2 455.544 0.818 50 0 JCAALO COc1ccc(C(=O)Cn2c(N3CC[NH+](C)CC3)nc3c2c(=O)n(C)c(=O)n3C)cc1OC ZINC000008892156 554780310 /nfs/dbraw/zinc/78/03/10/554780310.db2.gz NJRBRWNFVVMLKU-UHFFFAOYSA-N 1 2 456.503 0.086 50 0 JCAALO C[C@@H](C(=O)NCCN1C(=O)CSC1=O)[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008922826 554819765 /nfs/dbraw/zinc/81/97/65/554819765.db2.gz QYUFSGBCQBKBBY-AWEZNQCLSA-N 1 2 472.564 0.722 50 0 JCAALO C[C@@H](C(=O)NCCN1C(=O)CSC1=O)[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008922826 554819764 /nfs/dbraw/zinc/81/97/64/554819764.db2.gz QYUFSGBCQBKBBY-AWEZNQCLSA-N 1 2 472.564 0.722 50 0 JCAALO C[C@H](C(=O)NCCN1C(=O)CSC1=O)[N@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008922829 554819782 /nfs/dbraw/zinc/81/97/82/554819782.db2.gz QYUFSGBCQBKBBY-CQSZACIVSA-N 1 2 472.564 0.722 50 0 JCAALO C[C@H](C(=O)NCCN1C(=O)CSC1=O)[N@@H+]1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000008922829 554819780 /nfs/dbraw/zinc/81/97/80/554819780.db2.gz QYUFSGBCQBKBBY-CQSZACIVSA-N 1 2 472.564 0.722 50 0 JCAALO Cc1ccc(OC[C@H](O)Cn2c(NCCCn3cc[nH+]c3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009015218 554865773 /nfs/dbraw/zinc/86/57/73/554865773.db2.gz BUDCXQIWXSOFSE-MRXNPFEDSA-N 1 2 453.503 0.870 50 0 JCAALO Cc1ccc(OC[C@@H](O)Cn2c(NCCCn3cc[nH+]c3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000009015219 554865793 /nfs/dbraw/zinc/86/57/93/554865793.db2.gz BUDCXQIWXSOFSE-INIZCTEOSA-N 1 2 453.503 0.870 50 0 JCAALO C[C@@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000009053382 554873122 /nfs/dbraw/zinc/87/31/22/554873122.db2.gz XTFHFHBKVKYRDR-HNNXBMFYSA-N 1 2 474.605 0.048 50 0 JCAALO C[C@H](C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[NH+]1CCC(NS(C)(=O)=O)CC1 ZINC000009053389 554873137 /nfs/dbraw/zinc/87/31/37/554873137.db2.gz XTFHFHBKVKYRDR-OAHLLOKOSA-N 1 2 474.605 0.048 50 0 JCAALO Cc1cccc(OC[C@H](O)Cn2c(NCCCn3cc[nH+]c3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000009109504 554897669 /nfs/dbraw/zinc/89/76/69/554897669.db2.gz WMIUTHXLLCSTRX-MRXNPFEDSA-N 1 2 453.503 0.870 50 0 JCAALO Cc1cccc(OC[C@@H](O)Cn2c(NCCCn3cc[nH+]c3)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000009110058 554898185 /nfs/dbraw/zinc/89/81/85/554898185.db2.gz WMIUTHXLLCSTRX-INIZCTEOSA-N 1 2 453.503 0.870 50 0 JCAALO O=C(CSC1=NN/C(=C2\C=c3ccccc3=[NH+]2)N1c1ccccc1)N[C@@H]1CCS(=O)(=O)C1 ZINC000009127145 1070368656 /nfs/dbraw/zinc/36/86/56/1070368656.db2.gz DNDBXEAKXPTUJX-BSBNDGSWSA-N 1 2 467.576 0.687 50 0 JCAALO O=C(CSC1=NN/C(=C2\C=c3ccccc3=[NH+]2)N1c1ccccc1)N[C@H]1CCS(=O)(=O)C1 ZINC000009127146 1070368347 /nfs/dbraw/zinc/36/83/47/1070368347.db2.gz DNDBXEAKXPTUJX-XOMICKMZSA-N 1 2 467.576 0.687 50 0 JCAALO Cc1ccc(S(=O)(=O)N2CCC[N@@H+](CC(=O)N3CCN(c4ncccn4)CC3)CC2)cc1 ZINC000009257606 555033725 /nfs/dbraw/zinc/03/37/25/555033725.db2.gz UKNSNDTVFWSRTF-UHFFFAOYSA-N 1 2 458.588 0.830 50 0 JCAALO Cc1ccc(S(=O)(=O)N2CCC[N@H+](CC(=O)N3CCN(c4ncccn4)CC3)CC2)cc1 ZINC000009257606 555033723 /nfs/dbraw/zinc/03/37/23/555033723.db2.gz UKNSNDTVFWSRTF-UHFFFAOYSA-N 1 2 458.588 0.830 50 0 JCAALO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccn2)CC1)Nc1ccc(F)cc1 ZINC000009289139 555063251 /nfs/dbraw/zinc/06/32/51/555063251.db2.gz CGYDWJSBASMTFR-IBGZPJMESA-N 1 2 454.506 0.699 50 0 JCAALO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccn2)CC1)Nc1ccc(F)cc1 ZINC000009289141 555063310 /nfs/dbraw/zinc/06/33/10/555063310.db2.gz CGYDWJSBASMTFR-LJQANCHMSA-N 1 2 454.506 0.699 50 0 JCAALO Cc1cccc(OC[C@H](O)Cn2c(NCCCn3cc[nH+]c3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000009291006 524765518 /nfs/dbraw/zinc/76/55/18/524765518.db2.gz CEOPHIWFWWTVOO-QGZVFWFLSA-N 1 2 467.530 0.881 50 0 JCAALO Cc1cccc(OC[C@@H](O)Cn2c(NCCCn3cc[nH+]c3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000009291007 524759115 /nfs/dbraw/zinc/75/91/15/524759115.db2.gz CEOPHIWFWWTVOO-KRWDZBQOSA-N 1 2 467.530 0.881 50 0 JCAALO Cn1c2nc(NCCCn3cc[nH+]c3)n(C[C@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000009308589 555082485 /nfs/dbraw/zinc/08/24/85/555082485.db2.gz UZXYNWNKPCJKEB-INIZCTEOSA-N 1 2 453.503 0.572 50 0 JCAALO Cn1c2nc(NCCCn3cc[nH+]c3)n(C[C@@H](O)COc3ccccc3)c2c(=O)n(C)c1=O ZINC000009308590 555082504 /nfs/dbraw/zinc/08/25/04/555082504.db2.gz UZXYNWNKPCJKEB-MRXNPFEDSA-N 1 2 453.503 0.572 50 0 JCAALO CCCCn1c(N)c(N(CCOC)C(=O)C[N@@H+](CC)CC(=O)NC(C)(C)C)c(=O)[nH]c1=O ZINC000009394341 555157468 /nfs/dbraw/zinc/15/74/68/555157468.db2.gz BLIFXEYXIIAEAA-UHFFFAOYSA-N 1 2 454.572 0.135 50 0 JCAALO CCCCn1c(N)c(N(CCOC)C(=O)C[N@H+](CC)CC(=O)NC(C)(C)C)c(=O)[nH]c1=O ZINC000009394341 555157466 /nfs/dbraw/zinc/15/74/66/555157466.db2.gz BLIFXEYXIIAEAA-UHFFFAOYSA-N 1 2 454.572 0.135 50 0 JCAALO CCCCn1c(N)c(N(CCOC)C(=O)C[N@H+]2CCc3cc(OC)c(OC)cc3C2)c(=O)[nH]c1=O ZINC000009395864 555158523 /nfs/dbraw/zinc/15/85/23/555158523.db2.gz XAUILYAHKWPDGO-UHFFFAOYSA-N 1 2 489.573 0.974 50 0 JCAALO CCCCn1c(N)c(N(CCOC)C(=O)C[N@@H+]2CCc3cc(OC)c(OC)cc3C2)c(=O)[nH]c1=O ZINC000009395864 555158520 /nfs/dbraw/zinc/15/85/20/555158520.db2.gz XAUILYAHKWPDGO-UHFFFAOYSA-N 1 2 489.573 0.974 50 0 JCAALO O=c1cc(C[NH+]2CCN(c3ccc(S(=O)(=O)N4CCOCC4)cn3)CC2)nc2sccn21 ZINC000009461465 555229030 /nfs/dbraw/zinc/22/90/30/555229030.db2.gz HYMXHAYFDDGJSI-UHFFFAOYSA-N 1 2 476.584 0.494 50 0 JCAALO Cc1cc(C)c(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)c(C)c1 ZINC000009489535 555264632 /nfs/dbraw/zinc/26/46/32/555264632.db2.gz LFPRJTWKZVVECH-GOSISDBHSA-N 1 2 463.560 0.478 50 0 JCAALO Cc1cc(C)c(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCCCn2cc[nH+]c2)c(C)c1 ZINC000009489536 555264570 /nfs/dbraw/zinc/26/45/70/555264570.db2.gz LFPRJTWKZVVECH-SFHVURJKSA-N 1 2 463.560 0.478 50 0 JCAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000009518931 555314953 /nfs/dbraw/zinc/31/49/53/555314953.db2.gz FQBMRHAWCSFOMM-QGZVFWFLSA-N 1 2 453.496 0.082 50 0 JCAALO O=C(NCCCn1cc[nH+]c1)C(=O)NC[C@@H]1OCCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000009518932 555315142 /nfs/dbraw/zinc/31/51/42/555315142.db2.gz FQBMRHAWCSFOMM-KRWDZBQOSA-N 1 2 453.496 0.082 50 0 JCAALO NS(=O)(=O)c1ccc(CCNC(=O)C[NH+]2CCC(n3c4ccccc4[nH]c3=O)CC2)cc1 ZINC000009587004 555398161 /nfs/dbraw/zinc/39/81/61/555398161.db2.gz NZAZIHAIOCYXAP-UHFFFAOYSA-N 1 2 457.556 0.973 50 0 JCAALO CN(C(=O)C[N@@H+](C)C[C@@H]1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009639150 555348484 /nfs/dbraw/zinc/34/84/84/555348484.db2.gz YCLXBFFDDJCKLT-QGZVFWFLSA-N 1 2 465.510 0.902 50 0 JCAALO CN(C(=O)C[N@H+](C)C[C@@H]1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009639150 555348480 /nfs/dbraw/zinc/34/84/80/555348480.db2.gz YCLXBFFDDJCKLT-QGZVFWFLSA-N 1 2 465.510 0.902 50 0 JCAALO CN(C(=O)C[N@@H+](C)C[C@H]1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009639158 555348512 /nfs/dbraw/zinc/34/85/12/555348512.db2.gz YCLXBFFDDJCKLT-KRWDZBQOSA-N 1 2 465.510 0.902 50 0 JCAALO CN(C(=O)C[N@H+](C)C[C@H]1COc2ccccc2O1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009639158 555348507 /nfs/dbraw/zinc/34/85/07/555348507.db2.gz YCLXBFFDDJCKLT-KRWDZBQOSA-N 1 2 465.510 0.902 50 0 JCAALO O=C(CN1C[C@H](C(=O)N2CCOCC2)Oc2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000009672724 555395713 /nfs/dbraw/zinc/39/57/13/555395713.db2.gz CPDXRQLJEXNTIY-OAQYLSRUSA-N 1 2 451.527 0.857 50 0 JCAALO O=C(CN1C[C@@H](C(=O)N2CCOCC2)Oc2ccccc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000009672725 555395944 /nfs/dbraw/zinc/39/59/44/555395944.db2.gz CPDXRQLJEXNTIY-NRFANRHFSA-N 1 2 451.527 0.857 50 0 JCAALO 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Cn1c2nc(Cl)n(CC(=O)NC[C@H]3C[N@H+](Cc4ccccc4)CCO3)c2c(=O)n(C)c1=O ZINC000013097373 556293778 /nfs/dbraw/zinc/29/37/78/556293778.db2.gz QXPCCBOPVPEYMW-HNNXBMFYSA-N 1 2 460.922 0.104 50 0 JCAALO COCCN(C(=O)C[NH+]1CCN(c2ccccn2)CC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013146107 555344763 /nfs/dbraw/zinc/34/47/63/555344763.db2.gz XQKJCQOPXAGSBV-UHFFFAOYSA-N 1 2 493.568 0.364 50 0 JCAALO COc1ccc(OC[C@H](O)Cn2c(NCCCn3cc[nH+]c3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000013204532 555369525 /nfs/dbraw/zinc/36/95/25/555369525.db2.gz PPBXARFHHYIWBO-OAHLLOKOSA-N 1 2 469.502 0.571 50 0 JCAALO Cn1c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2c(=O)n(CC(=O)N2CCCCCC2)c1=O ZINC000013357742 555384867 /nfs/dbraw/zinc/38/48/67/555384867.db2.gz AMFRVWVLFVGGLK-UHFFFAOYSA-N 1 2 477.587 0.039 50 0 JCAALO Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2[NH2+]Cc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000013371349 555392083 /nfs/dbraw/zinc/39/20/83/555392083.db2.gz HEGBOGFDGIQJOR-ROUUACIJSA-N 1 2 458.583 0.372 50 0 JCAALO CC[C@@H](C)[C@H](NC(=O)NCC[NH+]1CCN(C(=O)N[C@H](C(=O)OC)[C@@H](C)CC)CC1)C(=O)OC ZINC000013572342 555510626 /nfs/dbraw/zinc/51/06/26/555510626.db2.gz DQTDGVAYUQMPIZ-OWSLCNJRSA-N 1 2 471.599 0.788 50 0 JCAALO CC[C@H](C)[C@H](NC(=O)NCC[NH+]1CCN(C(=O)N[C@H](C(=O)OC)[C@@H](C)CC)CC1)C(=O)OC ZINC000013572344 555510957 /nfs/dbraw/zinc/51/09/57/555510957.db2.gz DQTDGVAYUQMPIZ-XSLAGTTESA-N 1 2 471.599 0.788 50 0 JCAALO CC[C@@H](C)[C@H](NC(=O)NCC[NH+]1CCN(C(=O)N[C@H](C(=O)OC)[C@H](C)CC)CC1)C(=O)OC ZINC000013572345 555510974 /nfs/dbraw/zinc/51/09/74/555510974.db2.gz DQTDGVAYUQMPIZ-BDXSIMOUSA-N 1 2 471.599 0.788 50 0 JCAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC(=O)NCC[NH+]3CCOCC3)CC2)cc1 ZINC000013593038 555528189 /nfs/dbraw/zinc/52/81/89/555528189.db2.gz ZBILMJJWHSROTN-UHFFFAOYSA-N 1 2 482.603 0.051 50 0 JCAALO COc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](C)C(=O)NCC[NH+]3CCOCC3)CC2)cc1 ZINC000013624095 525019812 /nfs/dbraw/zinc/01/98/12/525019812.db2.gz MGKHZTRDIDMGOD-KRWDZBQOSA-N 1 2 482.603 0.049 50 0 JCAALO COc1cc2c(cc1OC)CN1C(=O)N(CCCC(=O)NCC[NH+]3CCOCC3)C(=O)[C@@H]1C2 ZINC000013690207 555583802 /nfs/dbraw/zinc/58/38/02/555583802.db2.gz UVNIKFOQNABAAK-SFHVURJKSA-N 1 2 460.531 0.621 50 0 JCAALO Cc1ccccc1NC(=O)C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000013690900 555585132 /nfs/dbraw/zinc/58/51/32/555585132.db2.gz BYMZSZXOCMYJIP-FQEVSTJZSA-N 1 2 450.543 0.868 50 0 JCAALO Cc1ccccc1NC(=O)C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000013690901 518190928 /nfs/dbraw/zinc/19/09/28/518190928.db2.gz BYMZSZXOCMYJIP-HXUWFJFHSA-N 1 2 450.543 0.868 50 0 JCAALO O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)NCC[NH+]1CCOCC1 ZINC000013692444 555587020 /nfs/dbraw/zinc/58/70/20/555587020.db2.gz AMBBLKGFVFTTAI-UHFFFAOYSA-N 1 2 484.594 0.475 50 0 JCAALO COc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000013724477 555599734 /nfs/dbraw/zinc/59/97/34/555599734.db2.gz LKGCYJYPZPDMSX-HNNXBMFYSA-N 1 2 480.568 0.914 50 0 JCAALO COc1ccc(N2C(=O)[C@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000013724480 555599684 /nfs/dbraw/zinc/59/96/84/555599684.db2.gz LKGCYJYPZPDMSX-OAHLLOKOSA-N 1 2 480.568 0.914 50 0 JCAALO O=C(CNC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)NCC[NH+]1CCOCC1 ZINC000013728357 555602219 /nfs/dbraw/zinc/60/22/19/555602219.db2.gz IZRZTDUJYUYUBG-UHFFFAOYSA-N 1 2 466.604 0.336 50 0 JCAALO C[N@@H+](CC(=O)N1CCCC1)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000014093347 555685816 /nfs/dbraw/zinc/68/58/16/555685816.db2.gz PYEBOOPSVMBHOT-UHFFFAOYSA-N 1 2 462.616 0.953 50 0 JCAALO C[N@H+](CC(=O)N1CCCC1)CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000014093347 555685813 /nfs/dbraw/zinc/68/58/13/555685813.db2.gz PYEBOOPSVMBHOT-UHFFFAOYSA-N 1 2 462.616 0.953 50 0 JCAALO O=C(C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000014136753 555704445 /nfs/dbraw/zinc/70/44/45/555704445.db2.gz KUNMEZYVSNWMAC-MRXNPFEDSA-N 1 2 462.528 0.225 50 0 JCAALO O=C(C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000014136755 555704379 /nfs/dbraw/zinc/70/43/79/555704379.db2.gz KUNMEZYVSNWMAC-INIZCTEOSA-N 1 2 462.528 0.225 50 0 JCAALO NS(=O)(=O)c1ccc(S(=O)(=O)NC2CC[NH+](CC(=O)Nc3ccccc3)CC2)cc1 ZINC000014163756 555717156 /nfs/dbraw/zinc/71/71/56/555717156.db2.gz RUAJPMISUFPQIN-UHFFFAOYSA-N 1 2 452.558 0.715 50 0 JCAALO CC(C)(CNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)[NH+]1CCOCC1 ZINC000014171921 555722988 /nfs/dbraw/zinc/72/29/88/555722988.db2.gz JCDKONCKRODKOR-UHFFFAOYSA-N 1 2 496.630 0.381 50 0 JCAALO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)Cn3nnc(COc4ccccc4)n3)cc2)CC1 ZINC000014180268 555723281 /nfs/dbraw/zinc/72/32/81/555723281.db2.gz GNCOCRQNEWGPDM-UHFFFAOYSA-N 1 2 471.543 0.827 50 0 JCAALO Cn1c(C[C@@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000014200566 555732295 /nfs/dbraw/zinc/73/22/95/555732295.db2.gz VKRWBPFNVDPEFM-HNNXBMFYSA-N 1 2 450.590 0.628 50 0 JCAALO Cn1c(C[C@H]2CCS(=O)(=O)C2)nnc1SCC(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000014200567 555732263 /nfs/dbraw/zinc/73/22/63/555732263.db2.gz VKRWBPFNVDPEFM-OAHLLOKOSA-N 1 2 450.590 0.628 50 0 JCAALO CCN(CC)C(=O)C[N@H+]1CCc2c(c(C(=O)N3CCNC(=O)C3)nn2Cc2ccccc2)C1 ZINC000014752670 520484523 /nfs/dbraw/zinc/48/45/23/520484523.db2.gz MRECJTYVBGRZGG-UHFFFAOYSA-N 1 2 452.559 0.730 50 0 JCAALO CCN(CC)C(=O)C[N@@H+]1CCc2c(c(C(=O)N3CCNC(=O)C3)nn2Cc2ccccc2)C1 ZINC000014752670 520484513 /nfs/dbraw/zinc/48/45/13/520484513.db2.gz MRECJTYVBGRZGG-UHFFFAOYSA-N 1 2 452.559 0.730 50 0 JCAALO Cn1ncc2c1ncnc2N1CC[NH+](CC(=O)NC(=O)Nc2ccc3c(c2)OCCO3)CC1 ZINC000014856492 527586394 /nfs/dbraw/zinc/58/63/94/527586394.db2.gz RVLLPXAEBBOHHH-UHFFFAOYSA-N 1 2 452.475 0.605 50 0 JCAALO CN(CCn1cc(C(=O)N2CC[NH+](C)CC2)nn1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000014996885 522999623 /nfs/dbraw/zinc/99/96/23/522999623.db2.gz ICDAXRYREVZLNX-UHFFFAOYSA-N 1 2 476.481 0.885 50 0 JCAALO O=C(C[NH+]1CCN(c2ncccn2)CC1)N1CCN(S(=O)(=O)c2ccccc2Cl)CC1 ZINC000015403343 555904218 /nfs/dbraw/zinc/90/42/18/555904218.db2.gz IDDMQMPXUONHEP-UHFFFAOYSA-N 1 2 464.979 0.785 50 0 JCAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NCCO)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414844 555906527 /nfs/dbraw/zinc/90/65/27/555906527.db2.gz UEEAFGJBIHAWMP-GOSISDBHSA-N 1 2 452.471 0.699 50 0 biogenic JCAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NCCO)cc1)[N@H+](C)CC3)OCO2 ZINC000015414844 555906525 /nfs/dbraw/zinc/90/65/25/555906525.db2.gz UEEAFGJBIHAWMP-GOSISDBHSA-N 1 2 452.471 0.699 50 0 biogenic JCAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCCO)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414847 555906552 /nfs/dbraw/zinc/90/65/52/555906552.db2.gz UEEAFGJBIHAWMP-SFHVURJKSA-N 1 2 452.471 0.699 50 0 biogenic JCAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCCO)cc1)[N@H+](C)CC3)OCO2 ZINC000015414847 555906550 /nfs/dbraw/zinc/90/65/50/555906550.db2.gz UEEAFGJBIHAWMP-SFHVURJKSA-N 1 2 452.471 0.699 50 0 biogenic JCAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC[C@@H](O)CO)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414957 555906359 /nfs/dbraw/zinc/90/63/59/555906359.db2.gz UKHRMUIKGRIKJM-VQIMIIECSA-N 1 2 482.497 0.060 50 0 biogenic JCAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC[C@@H](O)CO)cc1)[N@H+](C)CC3)OCO2 ZINC000015414957 555906355 /nfs/dbraw/zinc/90/63/55/555906355.db2.gz UKHRMUIKGRIKJM-VQIMIIECSA-N 1 2 482.497 0.060 50 0 biogenic JCAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC[C@@H](O)CO)cc1)[N@@H+](C)CC3)OCO2 ZINC000015414960 555906454 /nfs/dbraw/zinc/90/64/54/555906454.db2.gz UKHRMUIKGRIKJM-APWZRJJASA-N 1 2 482.497 0.060 50 0 biogenic JCAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC[C@@H](O)CO)cc1)[N@H+](C)CC3)OCO2 ZINC000015414960 555906451 /nfs/dbraw/zinc/90/64/51/555906451.db2.gz UKHRMUIKGRIKJM-APWZRJJASA-N 1 2 482.497 0.060 50 0 biogenic JCAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)NCCO)c1)[N@@H+](C)CC3)OCO2 ZINC000015415419 555907413 /nfs/dbraw/zinc/90/74/13/555907413.db2.gz WTOVCNCEQCSVPJ-GOSISDBHSA-N 1 2 452.471 0.699 50 0 biogenic JCAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)NCCO)c1)[N@H+](C)CC3)OCO2 ZINC000015415419 555907411 /nfs/dbraw/zinc/90/74/11/555907411.db2.gz WTOVCNCEQCSVPJ-GOSISDBHSA-N 1 2 452.471 0.699 50 0 biogenic JCAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NCCO)c1)[N@@H+](C)CC3)OCO2 ZINC000015415422 555907424 /nfs/dbraw/zinc/90/74/24/555907424.db2.gz WTOVCNCEQCSVPJ-SFHVURJKSA-N 1 2 452.471 0.699 50 0 biogenic JCAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NCCO)c1)[N@H+](C)CC3)OCO2 ZINC000015415422 555907420 /nfs/dbraw/zinc/90/74/20/555907420.db2.gz WTOVCNCEQCSVPJ-SFHVURJKSA-N 1 2 452.471 0.699 50 0 biogenic JCAALO CC1=C(C(=O)NCC[NH+]2CCOCC2)C2(CCN(S(=O)(=O)c3cccs3)CC2)OC1=O ZINC000015731398 555974742 /nfs/dbraw/zinc/97/47/42/555974742.db2.gz SSISIRSVMFHVFN-UHFFFAOYSA-N 1 2 469.585 0.593 50 0 biogenic JCAALO O=C(Cn1cnc(S(=O)(=O)N2CCCC2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000015734624 555980425 /nfs/dbraw/zinc/98/04/25/555980425.db2.gz YREPIGKMNRGGJU-UHFFFAOYSA-N 1 2 461.544 0.741 50 0 JCAALO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C(=O)NCC[NH+]1CCOCC1 ZINC000015775560 555993612 /nfs/dbraw/zinc/99/36/12/555993612.db2.gz LVQGWAQMBZLFKT-HXUWFJFHSA-N 1 2 450.561 0.197 50 0 JCAALO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C(=O)NCC[NH+]1CCOCC1 ZINC000015775562 555993979 /nfs/dbraw/zinc/99/39/79/555993979.db2.gz LVQGWAQMBZLFKT-FQEVSTJZSA-N 1 2 450.561 0.197 50 0 JCAALO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)NCC[NH+]1CCOCC1)N2C(C)=O ZINC000015775986 555995298 /nfs/dbraw/zinc/99/52/98/555995298.db2.gz OTTXLGUSRYOUEE-HXUWFJFHSA-N 1 2 452.577 0.443 50 0 JCAALO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)NCC[NH+]1CCOCC1)N2C(C)=O ZINC000015775987 555995317 /nfs/dbraw/zinc/99/53/17/555995317.db2.gz OTTXLGUSRYOUEE-FQEVSTJZSA-N 1 2 452.577 0.443 50 0 JCAALO O=C(C1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CC[NH+](Cc2noc3ccccc32)CC1 ZINC000015870899 556051372 /nfs/dbraw/zinc/05/13/72/556051372.db2.gz FPVZSWARRMUVKU-UHFFFAOYSA-N 1 2 477.587 0.761 50 0 JCAALO CCCCN(C(=O)C[NH+]1CCN(c2ncccn2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000016483346 520341996 /nfs/dbraw/zinc/34/19/96/520341996.db2.gz HBNDVOLCFKTGKX-UHFFFAOYSA-N 1 2 458.567 0.520 50 0 JCAALO CN(C)S(=O)(=O)c1ccc(C(=O)NCCn2ncc3c2nc[nH+]c3N2CCOCC2)cc1 ZINC000016913741 556177510 /nfs/dbraw/zinc/17/75/10/556177510.db2.gz WHDFFCXUMUXYNO-UHFFFAOYSA-N 1 2 459.532 0.343 50 0 JCAALO O=C(NCCN1CCOCC1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017169509 556230770 /nfs/dbraw/zinc/23/07/70/556230770.db2.gz MEIJIACLJLBDPM-QHCPKHFHSA-N 1 2 484.576 0.649 50 0 JCAALO O=C(NCCN1CCOCC1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000017169512 556230810 /nfs/dbraw/zinc/23/08/10/556230810.db2.gz MEIJIACLJLBDPM-HSZRJFAPSA-N 1 2 484.576 0.649 50 0 JCAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCC(=O)Nc3sccc3C(N)=O)nc2)CC1 ZINC000017179597 556234068 /nfs/dbraw/zinc/23/40/68/556234068.db2.gz RKITYCPKGVBPBZ-UHFFFAOYSA-N 1 2 455.587 0.909 50 0 JCAALO C[NH+]1CCN(S(=O)(=O)c2ccc(SCCN3C(=O)c4ccccc4S3(=O)=O)nc2)CC1 ZINC000017179903 556234534 /nfs/dbraw/zinc/23/45/34/556234534.db2.gz KOTBXFZZIHGXMO-UHFFFAOYSA-N 1 2 482.609 0.955 50 0 JCAALO O=C(NCCN1CCOCC1)C(=O)NC[C@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017190270 556236235 /nfs/dbraw/zinc/23/62/35/556236235.db2.gz XWWPBECXLUSUIU-HSZRJFAPSA-N 1 2 466.586 0.510 50 0 JCAALO O=C(NCCN1CCOCC1)C(=O)NC[C@@H](c1cccnc1)[NH+]1CCN(c2ccccc2)CC1 ZINC000017190277 556236264 /nfs/dbraw/zinc/23/62/64/556236264.db2.gz XWWPBECXLUSUIU-QHCPKHFHSA-N 1 2 466.586 0.510 50 0 JCAALO CC(=O)Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@@H]1C[N@H+](Cc3ccc4c(c3)OCO4)CCN21 ZINC000018057987 556281165 /nfs/dbraw/zinc/28/11/65/556281165.db2.gz SXPOWDASEUDDAR-NRFANRHFSA-N 1 2 491.504 0.973 50 0 JCAALO CC(=O)Nc1ccc2c(c1)CC1(C(=O)NC(=O)NC1=O)[C@@H]1C[N@@H+](Cc3ccc4c(c3)OCO4)CCN21 ZINC000018057987 556281159 /nfs/dbraw/zinc/28/11/59/556281159.db2.gz SXPOWDASEUDDAR-NRFANRHFSA-N 1 2 491.504 0.973 50 0 JCAALO COc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000018161812 556297000 /nfs/dbraw/zinc/29/70/00/556297000.db2.gz PTDILYIXSWYIAC-FQEVSTJZSA-N 1 2 466.542 0.568 50 0 JCAALO COc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000018161813 556296918 /nfs/dbraw/zinc/29/69/18/556296918.db2.gz PTDILYIXSWYIAC-HXUWFJFHSA-N 1 2 466.542 0.568 50 0 JCAALO Cc1cccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccn3)CC2)c1 ZINC000018172885 556297979 /nfs/dbraw/zinc/29/79/79/556297979.db2.gz ZQCALIAMBIQXAU-FQEVSTJZSA-N 1 2 450.543 0.868 50 0 JCAALO Cc1cccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccn3)CC2)c1 ZINC000018172888 556298034 /nfs/dbraw/zinc/29/80/34/556298034.db2.gz ZQCALIAMBIQXAU-HXUWFJFHSA-N 1 2 450.543 0.868 50 0 JCAALO CC(=O)c1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000018172890 556298062 /nfs/dbraw/zinc/29/80/62/556298062.db2.gz IOZWPQTUIONXMZ-NRFANRHFSA-N 1 2 478.553 0.762 50 0 JCAALO CC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000018172892 518363916 /nfs/dbraw/zinc/36/39/16/518363916.db2.gz IOZWPQTUIONXMZ-OAQYLSRUSA-N 1 2 478.553 0.762 50 0 JCAALO CN1CCN(S(=O)(=O)c2cccc3c2cccc3S(=O)(=O)N2CC[NH+](C)CC2)CC1 ZINC000020010630 555586727 /nfs/dbraw/zinc/58/67/27/555586727.db2.gz PJENYGGHMCOCDB-UHFFFAOYSA-N 1 2 452.602 0.712 50 0 JCAALO CCn1cc(C[NH+]2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)CC2)c(C)n1 ZINC000020045322 555616277 /nfs/dbraw/zinc/61/62/77/555616277.db2.gz QKBNMHXVHCEKGD-GOSISDBHSA-N 1 2 463.608 0.690 50 0 JCAALO CCn1cc(C[NH+]2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cnn(C)c4)C3)CC2)c(C)n1 ZINC000020045326 555616247 /nfs/dbraw/zinc/61/62/47/555616247.db2.gz QKBNMHXVHCEKGD-SFHVURJKSA-N 1 2 463.608 0.690 50 0 JCAALO Cc1nn(C)cc1C[NH+]1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)CC1 ZINC000020045874 555616578 /nfs/dbraw/zinc/61/65/78/555616578.db2.gz AJEPBLBEQIGKQT-GOSISDBHSA-N 1 2 463.608 0.516 50 0 JCAALO Cc1nn(C)cc1C[NH+]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cnn(C)c3C)C2)CC1 ZINC000020045878 555616588 /nfs/dbraw/zinc/61/65/88/555616588.db2.gz AJEPBLBEQIGKQT-SFHVURJKSA-N 1 2 463.608 0.516 50 0 JCAALO CC(=O)Nc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000020101173 555633827 /nfs/dbraw/zinc/63/38/27/555633827.db2.gz CAUPJJZLOJCTOA-NRFANRHFSA-N 1 2 493.568 0.518 50 0 JCAALO CC(=O)Nc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000020101175 519722646 /nfs/dbraw/zinc/72/26/46/519722646.db2.gz CAUPJJZLOJCTOA-OAQYLSRUSA-N 1 2 493.568 0.518 50 0 JCAALO O=C(C[C@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccn2)CC1)Nc1ccc2c(c1)OCO2 ZINC000020101177 555634098 /nfs/dbraw/zinc/63/40/98/555634098.db2.gz HYCNSNSMOISSAH-SFHVURJKSA-N 1 2 480.525 0.288 50 0 JCAALO O=C(C[C@@H]1C(=O)NCCN1C(=O)C[NH+]1CCN(c2ccccn2)CC1)Nc1ccc2c(c1)OCO2 ZINC000020101179 555634112 /nfs/dbraw/zinc/63/41/12/555634112.db2.gz HYCNSNSMOISSAH-GOSISDBHSA-N 1 2 480.525 0.288 50 0 JCAALO Cc1ccc(NC(=O)C[C@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000020103231 555635550 /nfs/dbraw/zinc/63/55/50/555635550.db2.gz CAIYWJUPQKLKKF-FQEVSTJZSA-N 1 2 450.543 0.868 50 0 JCAALO Cc1ccc(NC(=O)C[C@@H]2C(=O)NCCN2C(=O)C[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000020103234 555635543 /nfs/dbraw/zinc/63/55/43/555635543.db2.gz CAIYWJUPQKLKKF-HXUWFJFHSA-N 1 2 450.543 0.868 50 0 JCAALO O=C(Cn1cnc2ccccc2c1=O)NCCC(=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020103699 555635910 /nfs/dbraw/zinc/63/59/10/555635910.db2.gz TZMIWZVVRCBMBG-UHFFFAOYSA-N 1 2 477.521 0.976 50 0 JCAALO COc1ccc(-n2nc(C(=O)NCC(=O)NCC[NH+]3CCOCC3)c3ccccc3c2=O)cc1OC ZINC000020104208 555636224 /nfs/dbraw/zinc/63/62/24/555636224.db2.gz LECAPXRNDKSREA-UHFFFAOYSA-N 1 2 495.536 0.581 50 0 JCAALO CC1CCN(S(=O)(=O)c2ccc3ncn(CC(=O)NCC[NH+]4CCOCC4)c(=O)c3c2)CC1 ZINC000020104545 555637097 /nfs/dbraw/zinc/63/70/97/555637097.db2.gz BKAATCWNFVFFPA-UHFFFAOYSA-N 1 2 477.587 0.266 50 0 JCAALO COc1ccc(-n2nc(C(=O)NCC(=O)NCC[NH+]3CCOCC3)c3ccccc3c2=O)cc1 ZINC000020107274 555640844 /nfs/dbraw/zinc/64/08/44/555640844.db2.gz KZJMGTDGBKHMBO-UHFFFAOYSA-N 1 2 465.510 0.573 50 0 JCAALO O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)NCCN1CCOCC1 ZINC000020107564 555641590 /nfs/dbraw/zinc/64/15/90/555641590.db2.gz ZDXMOWQSOKOIPJ-UHFFFAOYSA-N 1 2 469.677 0.595 50 0 JCAALO Cc1sc2ncn(CC(=O)NCC[NH+]3CCOCC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1 ZINC000020108768 555643938 /nfs/dbraw/zinc/64/39/38/555643938.db2.gz AOAYEQURQGEBTJ-UHFFFAOYSA-N 1 2 497.643 0.635 50 0 JCAALO COC(=O)C[C@@H](NC1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1)C(=O)OC ZINC000020166583 555677388 /nfs/dbraw/zinc/67/73/88/555677388.db2.gz ILMVYUOPKDHSAJ-OAQYLSRUSA-N 1 2 476.574 0.412 50 0 JCAALO COC(=O)C[C@H](NC1CCN(c2ccc(C(=O)NCC[NH+]3CCOCC3)cc2)CC1)C(=O)OC ZINC000020166585 555677686 /nfs/dbraw/zinc/67/76/86/555677686.db2.gz ILMVYUOPKDHSAJ-NRFANRHFSA-N 1 2 476.574 0.412 50 0 JCAALO CCn1cc(C(=O)NCCC[NH+]2CCOCC2)c(=O)c2cc(S(=O)(=O)N(C)C)ccc21 ZINC000020240349 555735258 /nfs/dbraw/zinc/73/52/58/555735258.db2.gz DCLWCSPEYOWGQT-UHFFFAOYSA-N 1 2 450.561 0.724 50 0 JCAALO CCn1cc(C(=O)NCCC[NH+]2CCOCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000020240380 555735207 /nfs/dbraw/zinc/73/52/07/555735207.db2.gz VGQBROVNHPMISS-UHFFFAOYSA-N 1 2 492.598 0.494 50 0 JCAALO O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)N1CCN(c2cccc[nH+]2)CC1 ZINC000020279717 555750572 /nfs/dbraw/zinc/75/05/72/555750572.db2.gz WMQZTJHUSPIOTL-UHFFFAOYSA-N 1 2 485.566 0.940 50 0 JCAALO O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)NCC[NH+]1CCOCC1 ZINC000020279772 555750607 /nfs/dbraw/zinc/75/06/07/555750607.db2.gz GZKYBOIHLUCGJD-UHFFFAOYSA-N 1 2 480.587 0.425 50 0 JCAALO CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCC[NH+]2CCOCC2)C(=O)CO3)CC1 ZINC000020355151 555782777 /nfs/dbraw/zinc/78/27/77/555782777.db2.gz XLYDJNOXWWVVCC-UHFFFAOYSA-N 1 2 480.587 0.281 50 0 JCAALO CCOC(=O)N1CCN(c2c(=O)c(=O)c2NCCN2CC[NH+](Cc3ccccc3)CC2)CC1 ZINC000020379238 520961575 /nfs/dbraw/zinc/96/15/75/520961575.db2.gz OJDYWYKBUJSPPX-UHFFFAOYSA-N 1 2 455.559 0.791 50 0 aggregator JCAALO CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]1[C@H](C)C[C@@H]1OC(=O)[C@@H](C[NH+]3CCOCC3)[C@H]1[C@@H]2O ZINC000020410380 519758277 /nfs/dbraw/zinc/75/82/77/519758277.db2.gz MAEVJUOTUONBDB-JNUAGQPNSA-N 1 2 453.532 0.767 50 0 biogenic JCAALO CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@H]1[C@H](C)C[C@@H]1OC(=O)[C@H](C[NH+]3CCOCC3)[C@H]1[C@@H]2O ZINC000020410382 519758190 /nfs/dbraw/zinc/75/81/90/519758190.db2.gz MAEVJUOTUONBDB-RSQUBLDASA-N 1 2 453.532 0.767 50 0 biogenic JCAALO CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@@H](C[NH+]3CCOCC3)[C@H]1[C@@H]2O ZINC000020410385 519758102 /nfs/dbraw/zinc/75/81/02/519758102.db2.gz MAEVJUOTUONBDB-DUUHSWNQSA-N 1 2 453.532 0.767 50 0 biogenic JCAALO CC(=O)O[C@H]1C[C@H](OC(C)=O)[C@]2(C)[C@@H]1[C@H](C)C[C@@H]1OC(=O)[C@H](C[NH+]3CCOCC3)[C@H]1[C@@H]2O ZINC000020410388 519758020 /nfs/dbraw/zinc/75/80/20/519758020.db2.gz MAEVJUOTUONBDB-KIOXUHQCSA-N 1 2 453.532 0.767 50 0 biogenic JCAALO COC(=O)c1c(OCC[NH+]2CCOCC2)cc(=O)n2c1CCN(C(=O)C(=O)CC(C)C)CC2 ZINC000020454113 521778953 /nfs/dbraw/zinc/77/89/53/521778953.db2.gz JMXJJYRCUJZWMV-UHFFFAOYSA-N 1 2 463.531 0.346 50 0 JCAALO C[C@@]1(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020454608 525823302 /nfs/dbraw/zinc/82/33/02/525823302.db2.gz NVMNQVDDTQNIPZ-DEOSSOPVSA-N 1 2 472.542 0.839 50 0 JCAALO C[C@]1(C2CCN(C(=O)Cc3ccc4c(c3)OCO4)CC2)NC(=O)N(CC[NH+]2CCOCC2)C1=O ZINC000020454610 525240010 /nfs/dbraw/zinc/24/00/10/525240010.db2.gz NVMNQVDDTQNIPZ-XMMPIXPASA-N 1 2 472.542 0.839 50 0 JCAALO COc1ccc(N2CCn3c2nc2c3c(=O)n(CC[NH+]3CCOCC3)c(=O)n2C)c(OC)c1 ZINC000020517595 524440281 /nfs/dbraw/zinc/44/02/81/524440281.db2.gz GTSSAEXIXRIZIC-UHFFFAOYSA-N 1 2 456.503 0.398 50 0 JCAALO COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)NCC[NH+]5CCOCC5)n4n3)CC2)c1 ZINC000020530480 555797589 /nfs/dbraw/zinc/79/75/89/555797589.db2.gz KZIOGUWBUFFKLD-UHFFFAOYSA-N 1 2 494.600 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CCCCNC(=O)CN1CC[NH+](CC(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)CC1 ZINC000022931821 555984955 /nfs/dbraw/zinc/98/49/55/555984955.db2.gz CJWKXHXNFGKCSS-UHFFFAOYSA-N 1 2 483.610 0.193 50 0 JCAALO O=C(C[C@H]1C(=O)NCCN1C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Nc1ccccc1 ZINC000022933522 555986290 /nfs/dbraw/zinc/98/62/90/555986290.db2.gz LIVCNESBUMNEAA-NRFANRHFSA-N 1 2 493.564 0.889 50 0 JCAALO O=C(C[C@@H]1C(=O)NCCN1C(=O)CN1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)Nc1ccccc1 ZINC000022933525 527099748 /nfs/dbraw/zinc/09/97/48/527099748.db2.gz LIVCNESBUMNEAA-OAQYLSRUSA-N 1 2 493.564 0.889 50 0 JCAALO C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CC[NH+](Cc3cc(=O)n4ccccc4n3)CC1)C2=O ZINC000022989887 555995573 /nfs/dbraw/zinc/99/55/73/555995573.db2.gz LGWYLRMETKNDHM-MZNJEOGPSA-N 1 2 466.542 0.839 50 0 JCAALO C[C@H]1CCCC[C@@]12NC(=O)N(CC(=O)N1CC[NH+](Cc3cc(=O)n4ccccc4n3)CC1)C2=O ZINC000022989888 555995792 /nfs/dbraw/zinc/99/57/92/555995792.db2.gz LGWYLRMETKNDHM-BXKMTCNYSA-N 1 2 466.542 0.839 50 0 JCAALO 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COC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)cn1C ZINC000035478333 521903918 /nfs/dbraw/zinc/90/39/18/521903918.db2.gz UJHFAPXJMQFOMV-QGZVFWFLSA-N 1 2 461.544 0.709 50 0 JCAALO COC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(c3cccc[nH+]3)CC2)cn1C ZINC000035478335 521907343 /nfs/dbraw/zinc/90/73/43/521907343.db2.gz UJHFAPXJMQFOMV-KRWDZBQOSA-N 1 2 461.544 0.709 50 0 JCAALO Cc1nnsc1C(=O)NCCn1ncc2c1nc[nH+]c2N1CCN(c2ncccn2)CC1 ZINC000035590518 569705229 /nfs/dbraw/zinc/70/52/29/569705229.db2.gz MKATVSNJOWSKKT-UHFFFAOYSA-N 1 2 451.520 0.533 50 0 JCAALO COc1cccc(C(=O)N2CCN(c3nc(-n4cc[nH+]c4)nc(N4CCOCC4)n3)CC2)c1OC ZINC000035598022 569705440 /nfs/dbraw/zinc/70/54/40/569705440.db2.gz FIYALVSGTDRJJH-UHFFFAOYSA-N 1 2 480.529 0.874 50 0 JCAALO COc1ccc2c(c1)N1CCN(c3ncccn3)C[C@@H]1[C@H](C(=O)NCC[NH+]1CCOCC1)C2 ZINC000035911080 569726173 /nfs/dbraw/zinc/72/61/73/569726173.db2.gz SPRTXBACEJXLHN-IFMALSPDSA-N 1 2 452.559 0.801 50 0 JCAALO CCS(=O)(=O)N1CCN(c2nc(C[NH+]3CCN(c4ccccc4F)CC3)cc(=O)[nH]2)CC1 ZINC000035926805 569730024 /nfs/dbraw/zinc/73/00/24/569730024.db2.gz AGZDBBJPWOEJAV-UHFFFAOYSA-N 1 2 464.567 0.703 50 0 JCAALO COc1cccc(-c2ccc(N3CCN(C(=O)CN(CC[NH+]4CCOCC4)C(C)=O)CC3)nn2)c1 ZINC000036073863 525713882 /nfs/dbraw/zinc/71/38/82/525713882.db2.gz GLHJASPPPASYMV-UHFFFAOYSA-N 1 2 482.585 0.982 50 0 JCAALO Cc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000036080474 524919504 /nfs/dbraw/zinc/91/95/04/524919504.db2.gz ANQQTLTYSPUZLK-UHFFFAOYSA-N 1 2 450.542 0.967 50 0 JCAALO COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000036080475 524386677 /nfs/dbraw/zinc/38/66/77/524386677.db2.gz VIIHVXZLSRAKML-UHFFFAOYSA-N 1 2 466.541 0.668 50 0 JCAALO Cc1ccc(Cn2c(=O)c(C(=O)NCC[NH+]3CCOCC3)nn(-c3ccccc3F)c2=O)cc1 ZINC000036085226 524761198 /nfs/dbraw/zinc/76/11/98/524761198.db2.gz NDFXSUSBPROQOL-UHFFFAOYSA-N 1 2 467.501 0.952 50 0 JCAALO Cc1cccc(Cn2c(=O)c(C(=O)NCC[NH+]3CCOCC3)nn(-c3ccccc3F)c2=O)c1 ZINC000036085255 524489563 /nfs/dbraw/zinc/48/95/63/524489563.db2.gz WNBFKOGPNRTURS-UHFFFAOYSA-N 1 2 467.501 0.952 50 0 JCAALO Cc1cccc(Cn2c(=O)c(C(=O)NCC[NH+]3CCOCC3)nn(-c3ccc(F)cc3)c2=O)c1 ZINC000036085520 524488267 /nfs/dbraw/zinc/48/82/67/524488267.db2.gz XGOSZTPWHQNISV-UHFFFAOYSA-N 1 2 467.501 0.952 50 0 JCAALO O=C(NCC[NH+]1CCOCC1)c1nn(-c2ccccc2)c(=O)n(Cc2ccc(F)cc2)c1=O ZINC000036085908 526321878 /nfs/dbraw/zinc/32/18/78/526321878.db2.gz DSGNHXVRRZAGFR-UHFFFAOYSA-N 1 2 453.474 0.644 50 0 JCAALO O=C(NCC[NH+]1CCOCC1)c1nn(-c2ccccc2)c(=O)n(Cc2ccccc2F)c1=O ZINC000036085934 526323124 /nfs/dbraw/zinc/32/31/24/526323124.db2.gz ZNHLLKSJKPCPNT-UHFFFAOYSA-N 1 2 453.474 0.644 50 0 JCAALO Cc1ccc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c(=O)n(Cc3ccccc3F)c2=O)cc1 ZINC000036086554 525926889 /nfs/dbraw/zinc/92/68/89/525926889.db2.gz BQGZGMRLYBKYHU-UHFFFAOYSA-N 1 2 467.501 0.952 50 0 JCAALO Cc1ccc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c(=O)n(Cc3cccc(F)c3)c2=O)cc1 ZINC000036086693 525925168 /nfs/dbraw/zinc/92/51/68/525925168.db2.gz CUYFCUAHNGFBKJ-UHFFFAOYSA-N 1 2 467.501 0.952 50 0 JCAALO Cc1cccc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c(=O)n(Cc3ccccc3F)c2=O)c1 ZINC000036086849 524146681 /nfs/dbraw/zinc/14/66/81/524146681.db2.gz UTMYYJCEZPUROD-UHFFFAOYSA-N 1 2 467.501 0.952 50 0 JCAALO Cc1ccc(Cn2c(=O)c(C(=O)NCC[NH+]3CCOCC3)nn(-c3cccc(F)c3)c2=O)cc1 ZINC000036088397 524761702 /nfs/dbraw/zinc/76/17/02/524761702.db2.gz XHYNFZCAPQDXOU-UHFFFAOYSA-N 1 2 467.501 0.952 50 0 JCAALO Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@@H]2CC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000036355040 569771866 /nfs/dbraw/zinc/77/18/66/569771866.db2.gz AVHDRFINOLFWNK-IBGZPJMESA-N 1 2 457.556 0.618 50 0 JCAALO Cc1ccc(S(=O)(=O)N2CCNC(=O)[C@H]2CC(=O)N2CCN(c3cccc[nH+]3)CC2)cc1 ZINC000036355042 569771809 /nfs/dbraw/zinc/77/18/09/569771809.db2.gz AVHDRFINOLFWNK-LJQANCHMSA-N 1 2 457.556 0.618 50 0 JCAALO CC(=O)c1cccc(S(=O)(=O)NCCC(=O)N2CC[NH+](CC(=O)N3CCCC3)CC2)c1 ZINC000036384447 569773901 /nfs/dbraw/zinc/77/39/01/569773901.db2.gz SFIQOFWPJBDKDD-UHFFFAOYSA-N 1 2 450.561 0.324 50 0 JCAALO O=C(CN1CCN(C(=O)C[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1)N1CCCC1 ZINC000036386215 569774177 /nfs/dbraw/zinc/77/41/77/569774177.db2.gz AEVQKZJACPOKHG-UHFFFAOYSA-N 1 2 454.575 0.733 50 0 JCAALO O=C(/C=C/c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000036386354 569774150 /nfs/dbraw/zinc/77/41/50/569774150.db2.gz LDDTYOBBONTMCB-VMPITWQZSA-N 1 2 476.599 0.487 50 0 JCAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)CCN1C(=O)NC2(CCCC2)C1=O ZINC000036386877 569774234 /nfs/dbraw/zinc/77/42/34/569774234.db2.gz JHHQIVJDGCIKOH-UHFFFAOYSA-N 1 2 493.586 0.825 50 0 JCAALO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)N3CCN(S(=O)(=O)c4cccs4)CC3)c2)CC1 ZINC000036442615 569775848 /nfs/dbraw/zinc/77/58/48/569775848.db2.gz ZZTUCXDZGYMQDM-UHFFFAOYSA-N 1 2 498.652 0.831 50 0 JCAALO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1cccc(-n2cnnn2)c1 ZINC000036451060 569776208 /nfs/dbraw/zinc/77/62/08/569776208.db2.gz KOEOJPMSWYSTSK-UHFFFAOYSA-N 1 2 457.516 0.859 50 0 JCAALO C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCC[NH+]1CCOCC1 ZINC000036575952 569776720 /nfs/dbraw/zinc/77/67/20/569776720.db2.gz HGBIUECTHWWSSL-LMDPOFIKSA-N 1 2 498.621 0.864 50 0 JCAALO C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccccc2)CC1)C(=O)N1CC[NH+](CCO)CC1 ZINC000036576162 569776872 /nfs/dbraw/zinc/77/68/72/569776872.db2.gz JVBDONNETOIAOY-XEVCZEQESA-N 1 2 480.631 0.413 50 0 JCAALO CC(=O)O[C@@H]1[C@@H]2OC(=O)[C@@H](OC(C)=O)[C@H]2O[C@@H]1n1c[nH+]c2c1NC=N[C@@H]2NC1CCCCC1 ZINC000036644229 569779634 /nfs/dbraw/zinc/77/96/34/569779634.db2.gz ZMWARSXKKVQIGL-MILRCDJXSA-N 1 2 461.475 0.753 50 0 JCAALO CC(=O)O[C@@H]1C(=O)O[C@H]2[C@H](OC(C)=O)[C@@H](n3c[nH+]c4c3NC=N[C@@H]4NC3CCCCC3)O[C@@H]21 ZINC000036644230 569779642 /nfs/dbraw/zinc/77/96/42/569779642.db2.gz ZMWARSXKKVQIGL-ABUMYXEMSA-N 1 2 461.475 0.753 50 0 JCAALO Cc1ccc(F)cc1S(=O)(=O)N1CCN(c2nc(-n3cc[nH+]c3)nc(N3CCOCC3)n2)CC1 ZINC000036705757 569780270 /nfs/dbraw/zinc/78/02/70/569780270.db2.gz AUUBFJBYFQQSQI-UHFFFAOYSA-N 1 2 488.549 0.852 50 0 JCAALO COc1cccc(S(=O)(=O)N2CCN(c3nc(-n4cc[nH+]c4)nc(N4CCOCC4)n3)CC2)c1 ZINC000036705759 569780259 /nfs/dbraw/zinc/78/02/59/569780259.db2.gz BOOQMMYSQPBLQP-UHFFFAOYSA-N 1 2 486.558 0.413 50 0 JCAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC[C@H](O)CO)cc1)[N@@H+](C)CC3)OCO2 ZINC000037133154 569781313 /nfs/dbraw/zinc/78/13/13/569781313.db2.gz UKHRMUIKGRIKJM-QFBILLFUSA-N 1 2 482.497 0.060 50 0 biogenic JCAALO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NC[C@H](O)CO)cc1)[N@H+](C)CC3)OCO2 ZINC000037133154 569781312 /nfs/dbraw/zinc/78/13/12/569781312.db2.gz UKHRMUIKGRIKJM-QFBILLFUSA-N 1 2 482.497 0.060 50 0 biogenic JCAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC[C@H](O)CO)cc1)[N@@H+](C)CC3)OCO2 ZINC000037133155 569781414 /nfs/dbraw/zinc/78/14/14/569781414.db2.gz UKHRMUIKGRIKJM-LPHOPBHVSA-N 1 2 482.497 0.060 50 0 biogenic JCAALO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NC[C@H](O)CO)cc1)[N@H+](C)CC3)OCO2 ZINC000037133155 569781412 /nfs/dbraw/zinc/78/14/12/569781412.db2.gz UKHRMUIKGRIKJM-LPHOPBHVSA-N 1 2 482.497 0.060 50 0 biogenic JCAALO COc1ccc(-c2nc(N3CC[NH+](CC(=O)N4CCOCC4)CC3)nc3nn(C)c(N)c32)cc1OC ZINC000037358081 569783593 /nfs/dbraw/zinc/78/35/93/569783593.db2.gz NQQAOWGZTMUONG-UHFFFAOYSA-N 1 2 496.572 0.611 50 0 JCAALO COc1cccc(-c2nc(N3CC[NH+](CC(=O)N4CCOCC4)CC3)nc3nn(C)c(N)c32)c1 ZINC000037360545 569783986 /nfs/dbraw/zinc/78/39/86/569783986.db2.gz UZGSNUMSMZVLBA-UHFFFAOYSA-N 1 2 466.546 0.602 50 0 JCAALO Cn1nc2nc(N3CC[NH+](CC(=O)N4CCOCC4)CC3)nc(-c3ccc4c(c3)OCO4)c2c1N ZINC000037361357 569784137 /nfs/dbraw/zinc/78/41/37/569784137.db2.gz DAOKOHZYLNWXCP-UHFFFAOYSA-N 1 2 480.529 0.322 50 0 JCAALO Cn1nc2nc(N3CCN(CC[NH+]4CCOCC4)CC3)nc(-c3ccc4c(c3)OCO4)c2c1N ZINC000037361361 569784196 /nfs/dbraw/zinc/78/41/96/569784196.db2.gz ROQNTSCMUCPYKC-UHFFFAOYSA-N 1 2 466.546 0.795 50 0 JCAALO Cn1cc(S(=O)(=O)N2CCN(c3[nH+]c4ccccc4n3Cc3ccccc3)CC2)c(=O)n(C)c1=O ZINC000038554524 569805281 /nfs/dbraw/zinc/80/52/81/569805281.db2.gz GKCCBDGUJYSNJT-UHFFFAOYSA-N 1 2 494.577 0.993 50 0 JCAALO Cc1cccc(-n2nc(C(=O)NCC[NH+]3CCOCC3)c(=O)n(Cc3ccc(F)cc3)c2=O)c1 ZINC000040402989 569827813 /nfs/dbraw/zinc/82/78/13/569827813.db2.gz BQPJYVSCXZTFFJ-UHFFFAOYSA-N 1 2 467.501 0.952 50 0 JCAALO CCn1c(=O)c(-c2noc(C(=O)N3CCN(c4cccc[nH+]4)CC3)n2)nn(-c2ccccc2)c1=O ZINC000045945585 523096712 /nfs/dbraw/zinc/09/67/12/523096712.db2.gz KDPIGMJTOOKJMR-UHFFFAOYSA-N 1 2 474.481 0.822 50 0 JCAALO Cn1c(=O)c(-c2noc(C(=O)N3CCN(c4cccc[nH+]4)CC3)n2)nn(-c2ccccc2)c1=O ZINC000045945765 527021532 /nfs/dbraw/zinc/02/15/32/527021532.db2.gz WQNLXSYAFAQWEC-UHFFFAOYSA-N 1 2 460.454 0.339 50 0 JCAALO CCn1c(=O)c(-c2noc(C(=O)N3CCN(c4cccc[nH+]4)CC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000045945924 523097039 /nfs/dbraw/zinc/09/70/39/523097039.db2.gz LDGMRXZQPLMUOP-UHFFFAOYSA-N 1 2 492.471 0.961 50 0 JCAALO Cn1c(=O)c(-c2noc(C(=O)N3CCN(c4cccc[nH+]4)CC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000045946104 527021452 /nfs/dbraw/zinc/02/14/52/527021452.db2.gz XDNAQUJWDGKGLO-UHFFFAOYSA-N 1 2 478.444 0.478 50 0 JCAALO CCn1c(=O)c(-c2noc(C(=O)NCCC[NH+]3CCOCC3)n2)nn(-c2ccc(C)cc2)c1=O ZINC000045946272 523099608 /nfs/dbraw/zinc/09/96/08/523099608.db2.gz GIRDNGRNDXNRRN-UHFFFAOYSA-N 1 2 469.502 0.225 50 0 JCAALO CCN1CC[NH+](CCCNC(=O)c2nc(-c3nn(-c4ccc(C)cc4)c(=O)n(CC)c3=O)no2)CC1 ZINC000045946337 569840989 /nfs/dbraw/zinc/84/09/89/569840989.db2.gz AJVFRLQSBXJBHF-UHFFFAOYSA-N 1 2 496.572 0.530 50 0 JCAALO CC[C@@H](C[NH+]1CCOCC1)NC(=O)c1nc(-c2nn(-c3ccc(C)cc3)c(=O)n(CC)c2=O)no1 ZINC000045946511 522528686 /nfs/dbraw/zinc/52/86/86/522528686.db2.gz CVDBLDICKKNKON-INIZCTEOSA-N 1 2 483.529 0.613 50 0 JCAALO CC[C@H](C[NH+]1CCOCC1)NC(=O)c1nc(-c2nn(-c3ccc(C)cc3)c(=O)n(CC)c2=O)no1 ZINC000045946515 522171849 /nfs/dbraw/zinc/17/18/49/522171849.db2.gz CVDBLDICKKNKON-MRXNPFEDSA-N 1 2 483.529 0.613 50 0 JCAALO CCN1CC[NH+](CCCNC(=O)c2nc(-c3nn(-c4ccc(C)cc4)c(=O)n(C)c3=O)no2)CC1 ZINC000045946637 569840997 /nfs/dbraw/zinc/84/09/97/569840997.db2.gz XPGDRLNVFVZYBF-UHFFFAOYSA-N 1 2 482.545 0.047 50 0 JCAALO CC[C@@H](C[NH+]1CCOCC1)NC(=O)c1nc(-c2nn(-c3ccc(C)cc3)c(=O)n(C)c2=O)no1 ZINC000045946811 522528921 /nfs/dbraw/zinc/52/89/21/522528921.db2.gz KSKCJRBUVPRUER-HNNXBMFYSA-N 1 2 469.502 0.130 50 0 JCAALO CC[C@H](C[NH+]1CCOCC1)NC(=O)c1nc(-c2nn(-c3ccc(C)cc3)c(=O)n(C)c2=O)no1 ZINC000045946815 522171889 /nfs/dbraw/zinc/17/18/89/522171889.db2.gz KSKCJRBUVPRUER-OAHLLOKOSA-N 1 2 469.502 0.130 50 0 JCAALO C[C@@H](C(=O)Nc1cccc(S(N)(=O)=O)c1)[N@@H+](C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000048264998 524272382 /nfs/dbraw/zinc/27/23/82/524272382.db2.gz CQXONYDJUMYYIX-HNNXBMFYSA-N 1 2 483.591 0.672 50 0 JCAALO C[C@@H](C(=O)Nc1cccc(S(N)(=O)=O)c1)[N@H+](C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000048264998 524272379 /nfs/dbraw/zinc/27/23/79/524272379.db2.gz CQXONYDJUMYYIX-HNNXBMFYSA-N 1 2 483.591 0.672 50 0 JCAALO C[C@H](C(=O)Nc1cccc(S(N)(=O)=O)c1)[N@@H+](C)CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000048265000 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