smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc2[nH]c(=O)n(CCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c(=O)c2cc1OC ZINC000003959072 194367419 /nfs/dbraw/zinc/36/74/19/194367419.db2.gz ZPPRJKJMMZZSHR-UHFFFAOYSA-N 1 0 466.538 1.878 50 0 JDAARO CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)ccc2c1=O ZINC000004019808 194370592 /nfs/dbraw/zinc/37/05/92/194370592.db2.gz ZQHVSIRLPLWQNI-UHFFFAOYSA-N 1 0 469.586 1.826 50 0 JDAARO C[N@H+](CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)Cc1ccccc1 ZINC000004079372 194375462 /nfs/dbraw/zinc/37/54/62/194375462.db2.gz RCZVUPQXIQLYGF-UHFFFAOYSA-N 1 0 494.658 1.420 50 0 JDAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O ZINC000004104106 194378080 /nfs/dbraw/zinc/37/80/80/194378080.db2.gz QWMKKLVOTXJBIM-GOSISDBHSA-N 1 0 475.615 1.418 50 0 JDAARO CC[NH+](CC)CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc21 ZINC000009833414 194983364 /nfs/dbraw/zinc/98/33/64/194983364.db2.gz GXTPCNSGBYWWGG-UHFFFAOYSA-N 1 0 465.554 1.972 50 0 JDAARO Cn1cc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccco3)[NH+]3CCCCC3)CC2)cc1C(N)=O ZINC000009912749 195021969 /nfs/dbraw/zinc/02/19/69/195021969.db2.gz RIDNAICBFLUZIN-HXUWFJFHSA-N 1 0 491.614 1.461 50 0 JDAARO Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1C ZINC000012687013 195086280 /nfs/dbraw/zinc/08/62/80/195086280.db2.gz XWCQVDISLVWINY-UHFFFAOYSA-N 1 0 472.611 1.479 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc([C@H](C)[NH2+]CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1 ZINC000012796047 195135916 /nfs/dbraw/zinc/13/59/16/195135916.db2.gz GGAROODIESUNLX-INIZCTEOSA-N 1 0 479.603 1.654 50 0 JDAARO C[C@@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000012797523 195136885 /nfs/dbraw/zinc/13/68/85/195136885.db2.gz RKJNZKKVZCQRHV-NRFANRHFSA-N 1 0 498.649 1.936 50 0 JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3ccc(C)c(C)c3NC2=O)cc1 ZINC000020611065 195184604 /nfs/dbraw/zinc/18/46/04/195184604.db2.gz RQIONDPFZNNKIT-DOWOIAEBSA-N 1 0 476.533 1.498 50 0 biogenic JDAARO CCC[NH+]1CCN(CCCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC4)cc32)CC1 ZINC000020683812 195204514 /nfs/dbraw/zinc/20/45/14/195204514.db2.gz HSKHOZQJXJGVPS-UHFFFAOYSA-N 1 0 489.642 1.460 50 0 JDAARO CCOc1ccc(N(CC)S(=O)(=O)N2CCC[C@@H](C(=O)NCCN3CC[NH+](CC)CC3)C2)cc1 ZINC000020917963 195246654 /nfs/dbraw/zinc/24/66/54/195246654.db2.gz UIOXPSLWNGRXMW-OAQYLSRUSA-N 1 0 495.690 1.622 50 0 JDAARO CCC[NH+]1CCN(C(=O)CN2c3cc(S(=O)(=O)N4CCCCC4)ccc3OCC2=O)CC1 ZINC000020923157 195248585 /nfs/dbraw/zinc/24/85/85/195248585.db2.gz ZHXRGZOPRFWSPI-UHFFFAOYSA-N 1 0 464.588 1.141 50 0 JDAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C(=O)NCC[N@@H+](C)Cc1ccccc1 ZINC000021022483 195267798 /nfs/dbraw/zinc/26/77/98/195267798.db2.gz ZLWIMQKHCQHEFB-XMMPIXPASA-N 1 0 484.622 1.997 50 0 JDAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C(=O)NCC[N@@H+](C)Cc1ccccc1 ZINC000021022472 195267852 /nfs/dbraw/zinc/26/78/52/195267852.db2.gz ZLWIMQKHCQHEFB-DEOSSOPVSA-N 1 0 484.622 1.997 50 0 JDAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C(=O)NCCC[NH+]1CCCCC1 ZINC000021022398 195267951 /nfs/dbraw/zinc/26/79/51/195267951.db2.gz FMJQMRHLDPNSMT-QFIPXVFZSA-N 1 0 462.616 1.741 50 0 JDAARO CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)NCCN3CC[NH+](CC)CC3)CC2)c1C ZINC000021153894 195284195 /nfs/dbraw/zinc/28/41/95/195284195.db2.gz XZXVOHQJAYIBLB-UHFFFAOYSA-N 1 0 475.634 1.804 50 0 JDAARO CCCc1cc(=O)n2nc(N3CCC(C(=O)NCCCN4CC[NH+](C)CC4)CC3)sc2n1 ZINC000021166042 195288824 /nfs/dbraw/zinc/28/88/24/195288824.db2.gz HRHBJSIAMODRSN-UHFFFAOYSA-N 1 0 461.636 1.074 50 0 JDAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)[C@H]1CCCN(S(=O)(=O)N2CCCCC2)C1 ZINC000021527791 195306254 /nfs/dbraw/zinc/30/62/54/195306254.db2.gz LRRYWBPMPLLUGV-QFIPXVFZSA-N 1 0 483.723 1.886 50 0 JDAARO CCCCN1C(=O)c2cc(C(=O)NCC[NH+]3CCCC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021531067 195309387 /nfs/dbraw/zinc/30/93/87/195309387.db2.gz SYFMKOKOVVHJBV-XMMPIXPASA-N 1 0 458.607 1.782 50 0 JDAARO O=C(CCN(CCN1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccccc1)N1CC[NH2+]CC1 ZINC000021534345 195310574 /nfs/dbraw/zinc/31/05/74/195310574.db2.gz ZLMPAWQUAVFKFO-UHFFFAOYSA-N 1 0 485.654 1.321 50 0 JDAARO C=C1C(N2CCC(C(=O)NCCN3CC[NH+](C)CC3)CC2)=NS(=O)(=O)C1c1ccc(OC)cc1 ZINC000021913685 195331276 /nfs/dbraw/zinc/33/12/76/195331276.db2.gz HQSRZFKXOFUJGV-UHFFFAOYSA-N 1 0 489.642 1.244 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)c2cc3n(n2)CCCN(Cc2ccc(Cl)cc2)C3=O)CC1 ZINC000021934021 195335976 /nfs/dbraw/zinc/33/59/76/195335976.db2.gz VPUVSURKKZVRAZ-UHFFFAOYSA-N 1 0 458.994 1.950 50 0 JDAARO C[NH+]1CCN(CCCNC(=O)CN2c3cc(C(=O)N4CCCC4)ccc3N3CCCC[C@@H]3C2=O)CC1 ZINC000021942350 195339503 /nfs/dbraw/zinc/33/95/03/195339503.db2.gz YZNGRYXXCKUTKG-HSZRJFAPSA-N 1 0 496.656 1.382 50 0 JDAARO CN(C)C(=O)[C@@H]1CCC[N@@H+]1CCCNC(=O)CCNC(=O)c1ccc(Br)cc1 ZINC000058392419 195378951 /nfs/dbraw/zinc/37/89/51/195378951.db2.gz JXMZEAQEZFELPE-KRWDZBQOSA-N 1 0 453.381 1.628 50 0 JDAARO COC(=O)CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)C1CCCC1 ZINC000058065719 195364002 /nfs/dbraw/zinc/36/40/02/195364002.db2.gz GPCYHJHBEYOLIN-UHFFFAOYSA-N 1 0 477.627 1.816 50 0 JDAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccccc2)CC1 ZINC000058133806 195365443 /nfs/dbraw/zinc/36/54/43/195365443.db2.gz RPYKHIPWOARPOF-HSZRJFAPSA-N 1 0 452.603 1.519 50 0 JDAARO CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H]3CCC[N@H+](CC)C3)CC2)cc1OCC ZINC000058155731 195367174 /nfs/dbraw/zinc/36/71/74/195367174.db2.gz OPHDRGGHXYJMRU-SFHVURJKSA-N 1 0 468.620 1.984 50 0 JDAARO COc1ccc(C(=O)NC[C@@]2([NH+](C)C)CCC[C@H](C)C2)cc1S(=O)(=O)N1CCOCC1 ZINC000058201576 195373270 /nfs/dbraw/zinc/37/32/70/195373270.db2.gz XXUWSYJGGKMUNQ-HTAPYJJXSA-N 1 0 453.605 1.956 50 0 JDAARO Cc1nn(-c2ccc(C)cc2)c2c1nc(CCC(=O)NCCN1CC[NH+](C)CC1)c(=O)n2C ZINC000021640738 195318830 /nfs/dbraw/zinc/31/88/30/195318830.db2.gz VDINQUMYBAZYFL-UHFFFAOYSA-N 1 0 451.575 1.032 50 0 JDAARO Cn1nc(C(=O)Nc2ccccc2)c2c1CCN(C(=O)CCC(=O)NCCC[NH+]1CCCC1)C2 ZINC000064565641 195441531 /nfs/dbraw/zinc/44/15/31/195441531.db2.gz YRYWGEGHNDTVHE-UHFFFAOYSA-N 1 0 466.586 1.939 50 0 JDAARO CC(=O)c1ccc(OCC(=O)N2CCc3nnc([C@@H](CC(C)C)NC(=O)C[NH+](C)C)n3CC2)cc1 ZINC000014988357 518392970 /nfs/dbraw/zinc/39/29/70/518392970.db2.gz IKRDQEIIQBLTAJ-OAQYLSRUSA-N 1 0 484.601 1.709 50 0 JDAARO CC(C)c1ccc(S(=O)(=O)N(CCCN2CCCC2=O)CC(=O)N2CC[NH2+]CC2)cc1 ZINC000045974168 519838541 /nfs/dbraw/zinc/83/85/41/519838541.db2.gz KZFRPYNFFMMFEH-UHFFFAOYSA-N 1 0 450.605 1.245 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+](CC)CC)C(=O)[C@@H]1CCCCN21 ZINC000064966500 520669701 /nfs/dbraw/zinc/66/97/01/520669701.db2.gz SXASYXRUUKSJFQ-NRFANRHFSA-N 1 0 493.674 1.881 50 0 JDAARO CC[NH+](CC)CCNC(=O)CN1c2cc(S(=O)(=O)N3CCCC3)ccc2N2CCCC[C@@H]2C1=O ZINC000064966578 520669903 /nfs/dbraw/zinc/66/99/03/520669903.db2.gz QMTIFOHNWQEDNC-OAQYLSRUSA-N 1 0 491.658 1.635 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC[C@H](c2cccc(OC)c2)[NH+]2CCCC2)c1 ZINC000022619064 520789315 /nfs/dbraw/zinc/78/93/15/520789315.db2.gz RDNMTIFEYSBDAP-JOCHJYFZSA-N 1 0 490.626 1.841 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC[C@@H](c2cccc(OC)c2)[NH+]2CCCC2)c1 ZINC000022619066 520790359 /nfs/dbraw/zinc/79/03/59/520790359.db2.gz RDNMTIFEYSBDAP-QFIPXVFZSA-N 1 0 490.626 1.841 50 0 JDAARO CCOC(=O)N1CCC([N@H+]2CCc3nnc(CNC(=O)c4ccccc4OC)n3CC2)CC1 ZINC000012329226 520925205 /nfs/dbraw/zinc/92/52/05/520925205.db2.gz AKJOKANCINHJRH-UHFFFAOYSA-N 1 0 456.547 1.696 50 0 JDAARO CCOc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)NCCOC)c2)cc1 ZINC000033121223 521209909 /nfs/dbraw/zinc/20/99/09/521209909.db2.gz WVQSYAFMHCPOAS-UHFFFAOYSA-N 1 0 462.572 1.672 50 0 JDAARO CCOc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCOCC3)c2)cc1 ZINC000033121227 521211645 /nfs/dbraw/zinc/21/16/45/521211645.db2.gz YOKUYZPRVXOAOL-UHFFFAOYSA-N 1 0 474.583 1.768 50 0 JDAARO CCOC(=O)C1=C(O)NC(N2CCN(C(=O)OCC)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000018077739 521280669 /nfs/dbraw/zinc/28/06/69/521280669.db2.gz YGKUYTIWKMMRTN-MSOLQXFVSA-N 1 0 462.503 1.184 50 0 JDAARO CCOC(=O)[C@H]1CCCN(C(=O)C2CCN(c3ccc(N4CC[NH+](CC)CC4)nn3)CC2)C1 ZINC000033256226 521286996 /nfs/dbraw/zinc/28/69/96/521286996.db2.gz FGVPRLRMXBIMIC-FQEVSTJZSA-N 1 0 458.607 1.637 50 0 JDAARO CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC(C(=O)NCCCN3CC[NH+](C)CC3)CC2)c1C ZINC000046046264 521364941 /nfs/dbraw/zinc/36/49/41/521364941.db2.gz NFRFWVJSMPQOEN-UHFFFAOYSA-N 1 0 489.661 1.733 50 0 JDAARO CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](C(=O)NCCCN3CC[NH+](CC)CC3)C2)c1C ZINC000035482212 521377183 /nfs/dbraw/zinc/37/71/83/521377183.db2.gz FGQVEJCABLMPLT-FQEVSTJZSA-N 1 0 475.634 1.804 50 0 JDAARO CCN1CCC[C@@H]1C[NH2+]CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000022809395 521639632 /nfs/dbraw/zinc/63/96/32/521639632.db2.gz AKUZIUAZUFEOMO-LJQANCHMSA-N 1 0 479.647 1.320 50 0 JDAARO CCC[NH+](CCC)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000004143383 521646799 /nfs/dbraw/zinc/64/67/99/521646799.db2.gz JRCQTUMJKDPIIH-QGZVFWFLSA-N 1 0 466.604 1.770 50 0 JDAARO CCC[NH+](CCC)CCCNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000008596670 521647355 /nfs/dbraw/zinc/64/73/55/521647355.db2.gz ZCULPVFNUVQYAN-UHFFFAOYSA-N 1 0 492.642 1.801 50 0 JDAARO CCN1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(OC)cc3)c2)CC1 ZINC000033032977 521669972 /nfs/dbraw/zinc/66/99/72/521669972.db2.gz ZUPJSISIFQUQPC-UHFFFAOYSA-N 1 0 487.626 1.683 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)CC1 ZINC000020487916 521680658 /nfs/dbraw/zinc/68/06/58/521680658.db2.gz QKKINGQNGWGMCL-UHFFFAOYSA-N 1 0 459.616 1.534 50 0 JDAARO CCn1c2ccccc2n(Cc2ccc(C(=O)NCCCN3CC[NH+](CC)CC3)cc2)c(=O)c1=O ZINC000033272615 521681182 /nfs/dbraw/zinc/68/11/82/521681182.db2.gz SUAMMUXNNRQYOI-UHFFFAOYSA-N 1 0 477.609 1.989 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)[C@@H]2CCCN(C(=O)c3[nH]c(C)c(C(=O)OC(C)C)c3C)C2)CC1 ZINC000035482253 521682982 /nfs/dbraw/zinc/68/29/82/521682982.db2.gz SRPWOYUYJORNQR-HXUWFJFHSA-N 1 0 475.634 1.803 50 0 JDAARO CC[NH+]1CCN(c2ccc(NC(=O)CCCn3cnc4c3c(=O)n(C)c(=O)n4C)cc2C)CC1 ZINC000016300253 521698562 /nfs/dbraw/zinc/69/85/62/521698562.db2.gz HJFSFDNUTUHUKI-UHFFFAOYSA-N 1 0 467.574 1.303 50 0 JDAARO CC[NH+]1CCN(c2ccc(N3CCC[C@H](C(=O)N4CCN(c5ccccn5)CC4)C3)nn2)CC1 ZINC000033261563 521698607 /nfs/dbraw/zinc/69/86/07/521698607.db2.gz JHVDDVIBGXLIII-NRFANRHFSA-N 1 0 464.618 1.579 50 0 JDAARO C[NH+](C)CCNC(=O)c1ncn2c1C(=O)N(C1CC1)[C@@](C)(C(=O)NCc1ccc(F)cc1)C2 ZINC000064954042 521787896 /nfs/dbraw/zinc/78/78/96/521787896.db2.gz PWZFLBGHYXMNLJ-HSZRJFAPSA-N 1 0 456.522 1.007 50 0 JDAARO C[NH+](C)CCNC(=O)c1ncn2c1C(=O)N(C1CC1)[C@](C)(C(=O)NCc1ccc(F)cc1)C2 ZINC000064954043 521788620 /nfs/dbraw/zinc/78/86/20/521788620.db2.gz PWZFLBGHYXMNLJ-QHCPKHFHSA-N 1 0 456.522 1.007 50 0 JDAARO C[NH+](C)CCNC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccccc2F)c1=O ZINC000036088176 521788640 /nfs/dbraw/zinc/78/86/40/521788640.db2.gz PREQZSPCXIUDIU-UHFFFAOYSA-N 1 0 479.434 1.892 50 0 JDAARO C[NH+](C)[C@H](CNC(=O)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1cccc(F)c1 ZINC000022682658 522082784 /nfs/dbraw/zinc/08/27/84/522082784.db2.gz SYMHPRGKIXRNCX-AZUAARDMSA-N 1 0 483.587 1.324 50 0 JDAARO COc1cc(C(=O)Nc2ccccc2N2CC[NH+](C)CC2)ccc1OCC(=O)N1CCOCC1 ZINC000009635477 522161191 /nfs/dbraw/zinc/16/11/91/522161191.db2.gz WICRCDRILFQRIB-UHFFFAOYSA-N 1 0 468.554 1.937 50 0 JDAARO COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccco3)[N@H+](CC3CCCCC3)C2)c1C(=O)OC ZINC000014989107 522398714 /nfs/dbraw/zinc/39/87/14/522398714.db2.gz VHLAPDLFTQYWSB-WMZOPIPTSA-N 1 0 473.530 1.956 50 0 JDAARO COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)NC[C@@H](c2cccc(F)c2)[NH+](C)C)c1OC ZINC000022683113 522894198 /nfs/dbraw/zinc/89/41/98/522894198.db2.gz BYRHIUODWMYKAP-FQEVSTJZSA-N 1 0 495.573 1.897 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCCC[N@H+](C)C3CCCCC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000045946050 523096331 /nfs/dbraw/zinc/09/63/31/523096331.db2.gz UZLWPLAIQZIVSQ-UHFFFAOYSA-N 1 0 499.547 1.988 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCC[N@H+](C)C3CCCCC3)n2)nn(-c2ccc(C)cc2)c1=O ZINC000045946470 523098198 /nfs/dbraw/zinc/09/81/98/523098198.db2.gz YQNHKVQLWRJBFE-UHFFFAOYSA-N 1 0 481.557 1.767 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCC[N@@H+]3CCCC[C@@H]3C)n2)nn(-c2ccc(F)cc2)c1=O ZINC000045946005 523099564 /nfs/dbraw/zinc/09/95/64/523099564.db2.gz KOYWVJCYKFPRMK-AWEZNQCLSA-N 1 0 471.493 1.207 50 0 JDAARO COc1ccc(-c2nnc3ccc(N4CCC(C(=O)NCCCN5CC[NH+](C)CC5)CC4)nn32)cc1 ZINC000033260072 523266434 /nfs/dbraw/zinc/26/64/34/523266434.db2.gz VLJOSUBRTDCDEK-UHFFFAOYSA-N 1 0 492.628 1.770 50 0 JDAARO CCn1c2ccccc2n(CC(=O)NCCCN2CCC([NH+]3CCCCC3)CC2)c(=O)c1=O ZINC000033068493 523279246 /nfs/dbraw/zinc/27/92/46/523279246.db2.gz KXSCNDTWCJOLOT-UHFFFAOYSA-N 1 0 455.603 1.640 50 0 JDAARO CCn1c2ccccc2n(Cc2ccc(C(=O)NCCCN3CC[NH+](C)CC3)cc2)c(=O)c1=O ZINC000033272608 523281705 /nfs/dbraw/zinc/28/17/05/523281705.db2.gz LKLDNNQEESNFAL-UHFFFAOYSA-N 1 0 463.582 1.599 50 0 JDAARO COc1ccc(-n2nc(C(=O)NCC[NH+](C)C)c(=O)n(Cc3cccc(Cl)c3)c2=O)cc1 ZINC000036087211 523342110 /nfs/dbraw/zinc/34/21/10/523342110.db2.gz VPNVTUKXWBPRCP-UHFFFAOYSA-N 1 0 457.918 1.396 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021874409 523727427 /nfs/dbraw/zinc/72/74/27/523727427.db2.gz NACYSNABTZYOLR-MHZLTWQESA-N 1 0 492.624 1.964 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)nn2C[C@@]1(C)C(=O)NCc1ccccc1 ZINC000021876229 523727977 /nfs/dbraw/zinc/72/79/77/523727977.db2.gz LFZGMXVQFVEHRF-VWLOTQADSA-N 1 0 466.586 1.650 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)nn2C[C@]1(C)C(=O)NCc1ccccc1 ZINC000021876232 523728363 /nfs/dbraw/zinc/72/83/63/523728363.db2.gz LFZGMXVQFVEHRF-RUZDIDTESA-N 1 0 466.586 1.650 50 0 JDAARO 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CCn1c(SCC(=O)N2c3ccc(C)cc3[C@H]3C[N@@H+](C)CC[C@@H]32)nc2c1c(=O)n(C)c(=O)n2C ZINC000008779830 554677292 /nfs/dbraw/zinc/67/72/92/554677292.db2.gz APLKBJAQBJRJIP-AEFFLSMTSA-N 1 0 482.610 1.689 50 0 JDAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008812315 554693492 /nfs/dbraw/zinc/69/34/92/554693492.db2.gz NYVGLFOMNZUDKZ-QGZVFWFLSA-N 1 0 496.655 1.137 50 0 JDAARO C[C@H]1CCC[N@H+](CCCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)C1 ZINC000008812536 554693928 /nfs/dbraw/zinc/69/39/28/554693928.db2.gz SONHWSGVLCAPOA-IBGZPJMESA-N 1 0 472.652 1.020 50 0 JDAARO O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21)NCC[NH+]1CCCC1 ZINC000008813022 554695119 /nfs/dbraw/zinc/69/51/19/554695119.db2.gz FUBPCTFZIWNFIE-UHFFFAOYSA-N 1 0 466.629 1.512 50 0 JDAARO O=C(NCCC[NH+]1CCCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000008849391 554746961 /nfs/dbraw/zinc/74/69/61/554746961.db2.gz DKGRBOXCXHUBFY-UHFFFAOYSA-N 1 0 451.589 1.851 50 0 JDAARO Cc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H]([NH3+])Cc3ccccc3)CC2)cc1 ZINC000008952473 554836023 /nfs/dbraw/zinc/83/60/23/554836023.db2.gz GLJYUVVJKKCOGG-CVDCTZTESA-N 1 0 450.583 1.925 50 0 biogenic JDAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ncccn3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000008992145 554853100 /nfs/dbraw/zinc/85/31/00/554853100.db2.gz BZDCIORLSHSHTB-OALUTQOASA-N 1 0 468.514 1.022 50 0 JDAARO CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)c2)CC1 ZINC000009048307 554871036 /nfs/dbraw/zinc/87/10/36/554871036.db2.gz FERYKIFEWJCJGC-NRFANRHFSA-N 1 0 474.583 1.699 50 0 JDAARO Cc1cn2c3c(nc2n1CC[NH+](C)C)n(C)c(=O)n(Cc1ccc(Br)cc1)c3=O ZINC000009060342 554878612 /nfs/dbraw/zinc/87/86/12/554878612.db2.gz HLDXMAMZRLJTSU-UHFFFAOYSA-N 1 0 459.348 1.830 50 0 JDAARO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)Nc2ccccc2N2CC[NH+](C)CC2)cc1 ZINC000009223966 554994781 /nfs/dbraw/zinc/99/47/81/554994781.db2.gz VLDKBZFZXFQYLN-UHFFFAOYSA-N 1 0 466.571 1.945 50 0 JDAARO CCn1cnc2c1c(=O)n(CC(=O)N[C@@H]1CC[N@H+](Cc3ccccc3)C1)c(=O)n2Cc1ccccc1 ZINC000009313909 555089351 /nfs/dbraw/zinc/08/93/51/555089351.db2.gz LXUNEVUPUAYQOK-JOCHJYFZSA-N 1 0 486.576 1.819 50 0 JDAARO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)cc2)C[C@H](C)O1 ZINC000009431173 555199744 /nfs/dbraw/zinc/19/97/44/555199744.db2.gz MCXDNMMJCXTXKX-KDURUIRLSA-N 1 0 492.642 1.431 50 0 JDAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ncccn3)CC2)=[NH+][C@@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009530515 555325295 /nfs/dbraw/zinc/32/52/95/555325295.db2.gz JJBLFBXZRWWJMN-RBUKOAKNSA-N 1 0 498.540 1.031 50 0 JDAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ncccn3)CC2)=[NH+][C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009530512 555325334 /nfs/dbraw/zinc/32/53/34/555325334.db2.gz JJBLFBXZRWWJMN-MOPGFXCFSA-N 1 0 498.540 1.031 50 0 JDAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ncccn3)CC2)=[NH+][C@H]1c1cc(OC)c(OC)c(OC)c1 ZINC000009530513 555325345 /nfs/dbraw/zinc/32/53/45/555325345.db2.gz JJBLFBXZRWWJMN-OALUTQOASA-N 1 0 498.540 1.031 50 0 JDAARO COc1ccc(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)cc1S(=O)(=O)N1CCOCC1 ZINC000009641947 555353484 /nfs/dbraw/zinc/35/34/84/555353484.db2.gz SGELDASMIFCTLD-FQEVSTJZSA-N 1 0 459.568 1.720 50 0 JDAARO COc1ccc(NC(=O)CSc2nc(N)cc(N)[nH+]2)cc1S(=O)(=O)N1CCCCC1 ZINC000009662299 555367770 /nfs/dbraw/zinc/36/77/70/555367770.db2.gz MIHOVOKRTHWQOZ-UHFFFAOYSA-N 1 0 452.562 1.555 50 0 JDAARO CC[NH+]1CCC(NC(=O)CCn2c3ccc(S(=O)(=O)N4CCCC4)cc3oc2=O)CC1 ZINC000013165241 555368503 /nfs/dbraw/zinc/36/85/03/555368503.db2.gz DEOZVHSIDGMXBG-UHFFFAOYSA-N 1 0 450.561 1.370 50 0 JDAARO Cn1cc(C(=O)NCC[NH+]2CCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009724702 555457230 /nfs/dbraw/zinc/45/72/30/555457230.db2.gz VMHKCLUNALQUIL-UHFFFAOYSA-N 1 0 476.599 1.165 50 0 JDAARO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+](C)C)c(=O)c2[C@@]12c1ccccc1N(C(C)C)C2=O ZINC000009742844 555474724 /nfs/dbraw/zinc/47/47/24/555474724.db2.gz NHLOHTWVWIVTMS-VWLOTQADSA-N 1 0 466.538 1.495 50 0 JDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)cc1OC ZINC000013573787 555512056 /nfs/dbraw/zinc/51/20/56/555512056.db2.gz ZFYXWHSOPFTCDA-RAVRYZJLSA-N 1 0 453.470 1.826 50 0 JDAARO CCc1ccc(OC[C@H](O)Cn2c(NCC[NH+](CC)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000019904676 555536106 /nfs/dbraw/zinc/53/61/06/555536106.db2.gz CLAKAIHPNQOUBZ-QGZVFWFLSA-N 1 0 458.563 1.592 50 0 JDAARO NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)CCCCCn2nnc3ccccc3c2=O)CC1 ZINC000019925600 555540903 /nfs/dbraw/zinc/54/09/03/555540903.db2.gz OGKWNECIPYOFQU-UHFFFAOYSA-N 1 0 454.575 1.684 50 0 JDAARO NC(=O)C1([NH+]2CCCCC2)CCN([C@H]2CC(=O)N(Cc3ccc(N4CCCC4=O)cc3)C2=O)CC1 ZINC000009972627 555572285 /nfs/dbraw/zinc/57/22/85/555572285.db2.gz OORDBVWRXUSFBP-NRFANRHFSA-N 1 0 481.597 1.247 50 0 JDAARO Cc1cc(N2C(=O)[C@@H](C)CS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000013735084 555605784 /nfs/dbraw/zinc/60/57/84/555605784.db2.gz PKGDPFPFQAMABT-KRWDZBQOSA-N 1 0 492.623 1.860 50 0 JDAARO Cc1cc(N2C(=O)[C@H](C)CS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000013735081 555605801 /nfs/dbraw/zinc/60/58/01/555605801.db2.gz PKGDPFPFQAMABT-QGZVFWFLSA-N 1 0 492.623 1.860 50 0 JDAARO Cn1c2nc3n(c2c(=O)n(C)c1=O)CC(c1ccccc1)=NN3CC[N@H+](C)Cc1ccccc1 ZINC000010109017 555618739 /nfs/dbraw/zinc/61/87/39/555618739.db2.gz DSBPOXMEBBSVLQ-UHFFFAOYSA-N 1 0 457.538 1.790 50 0 JDAARO Cc1ccc(CC2(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000020112113 555649290 /nfs/dbraw/zinc/64/92/90/555649290.db2.gz PNQMKQHEWLVLHB-VQTJNVASSA-N 1 0 462.550 1.855 50 0 biogenic JDAARO CC[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)[nH]c(=O)n(CCc2ccccc2)c3=O)CC1 ZINC000020117012 555654614 /nfs/dbraw/zinc/65/46/14/555654614.db2.gz XOPJYMUWBFSOMX-UHFFFAOYSA-N 1 0 463.582 1.690 50 0 JDAARO NC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCC3)CC2)cc1 ZINC000014083426 555682401 /nfs/dbraw/zinc/68/24/01/555682401.db2.gz ZESMVEDPXRBPAU-FQEVSTJZSA-N 1 0 474.583 1.733 50 0 JDAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2cc(C)ccc2C(C)C)CC1 ZINC000010385551 555703652 /nfs/dbraw/zinc/70/36/52/555703652.db2.gz UPSTZCMJPRYIDF-SFHVURJKSA-N 1 0 484.601 1.437 50 0 JDAARO O=C(CNC(=O)c1ccc(Cl)cc1Cl)NCC(=O)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000014244181 555745893 /nfs/dbraw/zinc/74/58/93/555745893.db2.gz SQNAJDNRSKEFAT-UHFFFAOYSA-N 1 0 485.412 1.991 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)N1CC[NH+](C3CCCCC3)CC1)C(=O)CO2 ZINC000020279471 555750294 /nfs/dbraw/zinc/75/02/94/555750294.db2.gz HVTMMAWTAQYPTR-UHFFFAOYSA-N 1 0 492.642 1.919 50 0 JDAARO C[C@@H]1C[C@H](C)C[N@@H+](CCCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)C1 ZINC000020279696 555750581 /nfs/dbraw/zinc/75/05/81/555750581.db2.gz HVCSYSQDWVLKND-KDURUIRLSA-N 1 0 492.642 1.681 50 0 JDAARO C[C@H]1C[C@H](C)C[NH+](CCCNC(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCC4)cc32)C1 ZINC000020279702 555750618 /nfs/dbraw/zinc/75/06/18/555750618.db2.gz HVCSYSQDWVLKND-OALUTQOASA-N 1 0 492.642 1.681 50 0 JDAARO COc1ccc(C(=O)NC[C@@H](c2cccs2)[NH+](C)C)cc1S(=O)(=O)N1CCOCC1 ZINC000014248032 555751567 /nfs/dbraw/zinc/75/15/67/555751567.db2.gz CFEXQIAPIZXURE-INIZCTEOSA-N 1 0 453.586 1.810 50 0 JDAARO C[C@H](NC(=O)C(=O)NCC[NH+](C)C)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 ZINC000020288727 555758211 /nfs/dbraw/zinc/75/82/11/555758211.db2.gz NZIKTRXOLJNMMO-UWJYYQICSA-N 1 0 461.607 1.933 50 0 JDAARO C[C@@H](NC(=O)C(=O)NCC[NH+](C)C)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 ZINC000020288718 555758229 /nfs/dbraw/zinc/75/82/29/555758229.db2.gz NZIKTRXOLJNMMO-DYESRHJHSA-N 1 0 461.607 1.933 50 0 JDAARO COc1ccccc1N1CCN([C@@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCC[NH+](C)C)CC1 ZINC000020289603 555760843 /nfs/dbraw/zinc/76/08/43/555760843.db2.gz WVAOPPAHHYISKF-XMSQKQJNSA-N 1 0 473.643 1.803 50 0 JDAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O ZINC000020533295 555804617 /nfs/dbraw/zinc/80/46/17/555804617.db2.gz PWFTZWCWZYOWKX-UHFFFAOYSA-N 1 0 476.556 1.939 50 0 JDAARO CC[NH+]1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 ZINC000020533435 555804791 /nfs/dbraw/zinc/80/47/91/555804791.db2.gz PZYXMELLNCYFSD-UHFFFAOYSA-N 1 0 475.391 1.382 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCC4)ccc32)CC1 ZINC000020562727 555814197 /nfs/dbraw/zinc/81/41/97/555814197.db2.gz ZHNKWVOUEQFWAK-UHFFFAOYSA-N 1 0 461.632 1.570 50 0 JDAARO O=C(NCCN1CCNC1=O)[C@@H]1C[C@H](CN2CCOCC2)C[N@H+](Cc2ccc3ccccc3c2)C1 ZINC000014536921 555826088 /nfs/dbraw/zinc/82/60/88/555826088.db2.gz FCNRLSKRNUMQCT-RCZVLFRGSA-N 1 0 479.625 1.752 50 0 JDAARO C[C@@H](NC(=O)COc1ccccc1)c1nnc2n1CC[N@@H+](Cc1cccc(OCCO)c1)CC2 ZINC000011812732 555828538 /nfs/dbraw/zinc/82/85/38/555828538.db2.gz ZXCAUFZIQXLWFT-LJQANCHMSA-N 1 0 465.554 1.964 50 0 JDAARO C[C@H](NC(=O)COc1ccccc1)c1nnc2n1CC[N@@H+](Cc1cccc(OCCO)c1)CC2 ZINC000011812733 555828551 /nfs/dbraw/zinc/82/85/51/555828551.db2.gz ZXCAUFZIQXLWFT-IBGZPJMESA-N 1 0 465.554 1.964 50 0 JDAARO COCCN1C(=O)N(CC(=O)OC)C(=O)C12CC[NH+](Cc1cc3c(cc1Cl)OCO3)CC2 ZINC000014541940 555832659 /nfs/dbraw/zinc/83/26/59/555832659.db2.gz AQUASLUVUDRSJI-UHFFFAOYSA-N 1 0 467.906 1.487 50 0 JDAARO Cn1ccnc1SCCNC(=O)COc1ccc(N2CC[NH+](C3CCCCC3)CC2)nn1 ZINC000011909286 555856289 /nfs/dbraw/zinc/85/62/89/555856289.db2.gz MCZPMLUZCJYXKT-UHFFFAOYSA-N 1 0 459.620 1.952 50 0 JDAARO CCOC(=O)[C@H]1CCC[N@@H+](C2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)C1 ZINC000011913653 555863656 /nfs/dbraw/zinc/86/36/56/555863656.db2.gz YKARJDFHORWQKE-QFIPXVFZSA-N 1 0 472.630 1.993 50 0 JDAARO C[C@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000015032151 555865358 /nfs/dbraw/zinc/86/53/58/555865358.db2.gz NHZKHQFDSLIXII-GOSISDBHSA-N 1 0 472.611 1.410 50 0 JDAARO O=C(C[C@H]1C(=O)NCCN1Cc1cccc2ccccc21)N1CCC([NH+]2CCOCC2)CC1 ZINC000015077856 555872237 /nfs/dbraw/zinc/87/22/37/555872237.db2.gz JYINHLDUPVGAJC-DEOSSOPVSA-N 1 0 450.583 1.854 50 0 JDAARO CCN(CC)C(=O)[C@H]1CCCN(C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(CC[NH+](C)C)C2=O)C1 ZINC000012036985 555890094 /nfs/dbraw/zinc/89/00/94/555890094.db2.gz SVFUHFORBMCAKJ-SIBVEZHUSA-N 1 0 488.604 1.881 50 0 JDAARO COC(=O)c1ccc(C(=O)N2CCc3nnc([C@@H](CC(C)C)NC(=O)C[NH+](C)C)n3CC2)cc1 ZINC000012055437 555898173 /nfs/dbraw/zinc/89/81/73/555898173.db2.gz LYIMAYZUOZYALY-LJQANCHMSA-N 1 0 470.574 1.528 50 0 JDAARO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)NCCC[NH+](C)C)cc1)N(C)CC3)OCO2 ZINC000015414734 555906138 /nfs/dbraw/zinc/90/61/38/555906138.db2.gz IYIVPAPHCZFGAR-NRFANRHFSA-N 1 0 493.568 1.658 50 0 biogenic JDAARO CC(C)C[C@@H](NC(=O)C[NH+](C)C)c1nnc2n1CCN(C(=O)Cc1cc(F)ccc1F)CC2 ZINC000012193209 555940005 /nfs/dbraw/zinc/94/00/05/555940005.db2.gz HXTFVBSKJVUORH-LJQANCHMSA-N 1 0 462.545 1.949 50 0 JDAARO COCc1ccc(C(=O)N2CCc3c(C(=O)OC)c(OCC[NH+]4CCCCC4)cc(=O)n3CC2)o1 ZINC000012193948 555940669 /nfs/dbraw/zinc/94/06/69/555940669.db2.gz USOCTAOADXDSMF-UHFFFAOYSA-N 1 0 487.553 1.938 50 0 JDAARO COc1ccccc1CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CC[NH+](C)CC1 ZINC000022851254 555956968 /nfs/dbraw/zinc/95/69/68/555956968.db2.gz DQLTYSVFXKBNIU-FQEVSTJZSA-N 1 0 468.554 1.188 50 0 JDAARO COc1ccc(F)cc1S(=O)(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CC[NH+](C)CC1 ZINC000022851637 555958303 /nfs/dbraw/zinc/95/83/03/555958303.db2.gz ODGJOIZKWSSTHG-QGZVFWFLSA-N 1 0 451.520 1.830 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCC[NH+]3CCCCCC3)nn2C[C@]1(C)C(=O)NCc1ccccc1 ZINC000015723795 555958718 /nfs/dbraw/zinc/95/87/18/555958718.db2.gz GKPCYTDDCCLHTF-RUZDIDTESA-N 1 0 466.586 1.650 50 0 JDAARO CCOCCn1c(N2CC[NH+](Cc3cccc4ccccc43)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000022855266 555962449 /nfs/dbraw/zinc/96/24/49/555962449.db2.gz WOUZBGCKPCVKTI-UHFFFAOYSA-N 1 0 462.554 1.935 50 0 JDAARO CN1c2ccc(S(=O)(=O)N(CCN3CCOCC3)C3CC[NH+](C)CC3)cc2C(C)(C)C1=O ZINC000015731722 555974995 /nfs/dbraw/zinc/97/49/95/555974995.db2.gz WWWYQPRZQOVWKU-UHFFFAOYSA-N 1 0 464.632 1.358 50 0 JDAARO O=S(=O)(c1ccc(OC[C@@H](O)CN2CC[NH+](Cc3ccccc3)CC2)cc1)N1CCOCC1 ZINC000022921285 555975106 /nfs/dbraw/zinc/97/51/06/555975106.db2.gz BNKSRIUUBLAFMB-QFIPXVFZSA-N 1 0 475.611 1.265 50 0 JDAARO COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N3CCN(CC[NH+]4CCCC4)CC3)C2)cc1 ZINC000022930239 555983533 /nfs/dbraw/zinc/98/35/33/555983533.db2.gz VKXFTSXZNGVFKI-FQEVSTJZSA-N 1 0 464.632 1.336 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)[C@H]2CCCN(c3nnc(N4CCCC4=O)s3)C2)CC1 ZINC000022936264 555989133 /nfs/dbraw/zinc/98/91/33/555989133.db2.gz VYJLGYLYUJSUAL-SFHVURJKSA-N 1 0 463.652 1.415 50 0 JDAARO COc1ccc(-c2noc(CN3CCC(C(=O)NCCCN4CC[NH+](C)CC4)CC3)n2)cc1OC ZINC000022937113 555989849 /nfs/dbraw/zinc/98/98/49/555989849.db2.gz JJPZJSVMDUKWNP-UHFFFAOYSA-N 1 0 486.617 1.720 50 0 JDAARO Cc1ccc(-n2nc(C(=O)NCCC[NH+]3CCN(c4cc(C)ccc4C)CC3)c(=O)n(C)c2=O)cc1 ZINC000015786474 556005887 /nfs/dbraw/zinc/00/58/87/556005887.db2.gz HPXNNXOSWFCMNW-UHFFFAOYSA-N 1 0 490.608 1.799 50 0 JDAARO C[C@H](NC(=O)C(=O)NCC[NH+](C)C)[C@@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 ZINC000023181155 556027552 /nfs/dbraw/zinc/02/75/52/556027552.db2.gz FZYDLALXAADWPS-UGKGYDQZSA-N 1 0 457.644 1.790 50 0 JDAARO Cc1nc2nc(C(F)(F)F)nn2c(C)c1CCC(=O)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000023257241 556035859 /nfs/dbraw/zinc/03/58/59/556035859.db2.gz QRGVKZQQIPVIBL-UHFFFAOYSA-N 1 0 453.513 1.933 50 0 JDAARO CCc1ccc(CN(CC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000015864291 556038969 /nfs/dbraw/zinc/03/89/69/556038969.db2.gz AJNXGZGPBZLMNI-UHFFFAOYSA-N 1 0 461.584 1.889 50 0 JDAARO CCn1cnc2c1c(=O)n(CC(=O)NC[C@H](c1ccccc1)[NH+](C)C)c(=O)n2Cc1ccccc1 ZINC000012556484 556042577 /nfs/dbraw/zinc/04/25/77/556042577.db2.gz AVRDMBUWNTXTLA-OAQYLSRUSA-N 1 0 474.565 1.847 50 0 JDAARO C[C@@H]1CCCC[N@@H+]1CCN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000015868997 556047954 /nfs/dbraw/zinc/04/79/54/556047954.db2.gz OYRAWTYZJPIGBR-GOSISDBHSA-N 1 0 493.095 1.440 50 0 JDAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000015890456 556061117 /nfs/dbraw/zinc/06/11/17/556061117.db2.gz PMXGGNXBMDGUKL-OAQYLSRUSA-N 1 0 486.679 1.553 50 0 JDAARO C[NH+]1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccc4ccccc4c3)CC1)C2=O ZINC000012568791 556069688 /nfs/dbraw/zinc/06/96/88/556069688.db2.gz YXUZGHHDKUFLBF-UHFFFAOYSA-N 1 0 471.583 1.120 50 0 JDAARO O=C(CN1CCN(S(=O)(=O)c2ccccc2F)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000023704785 556084640 /nfs/dbraw/zinc/08/46/40/556084640.db2.gz PZIRDQXCLJEGAS-UHFFFAOYSA-N 1 0 482.622 1.283 50 0 JDAARO O=C(CCc1ccc(S(=O)(=O)N2CCOCC2)cc1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000023718096 556085368 /nfs/dbraw/zinc/08/53/68/556085368.db2.gz RPIUOQLNYNUOTI-UHFFFAOYSA-N 1 0 479.643 1.791 50 0 JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3cc(Cl)ccc3NC2=O)cc1 ZINC000015957799 556089537 /nfs/dbraw/zinc/08/95/37/556089537.db2.gz PPCQBNMKPYVVMJ-GHCZAOPSSA-N 1 0 482.924 1.535 50 0 biogenic JDAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015957698 556089539 /nfs/dbraw/zinc/08/95/39/556089539.db2.gz YUVYOMNLDQYVSI-DOGKRZLPSA-N 1 0 466.925 1.835 50 0 biogenic JDAARO NC(=O)CC[C@H]1[NH2+][C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000015959940 556092510 /nfs/dbraw/zinc/09/25/10/556092510.db2.gz JRYQNWMJLSPOCK-BNVGKWPLSA-N 1 0 496.907 1.255 50 0 biogenic JDAARO CCc1cccc2c1NC(=O)[C@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015968230 556094224 /nfs/dbraw/zinc/09/42/24/556094224.db2.gz XZVNHJQQBSYOER-CPVJYWEUSA-N 1 0 490.516 1.164 50 0 biogenic JDAARO Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015968727 556094933 /nfs/dbraw/zinc/09/49/33/556094933.db2.gz WPIKQHOXASTHMB-KKSJDHSTSA-N 1 0 460.534 1.532 50 0 biogenic JDAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015968721 556094966 /nfs/dbraw/zinc/09/49/66/556094966.db2.gz WPIKQHOXASTHMB-DOWOIAEBSA-N 1 0 460.534 1.532 50 0 biogenic JDAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015968725 556094977 /nfs/dbraw/zinc/09/49/77/556094977.db2.gz WPIKQHOXASTHMB-VLMJQKPGSA-N 1 0 460.534 1.532 50 0 biogenic JDAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015969283 556095192 /nfs/dbraw/zinc/09/51/92/556095192.db2.gz LBZLJRWYPPFZMI-CPVJYWEUSA-N 1 0 490.516 1.218 50 0 biogenic JDAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015969353 556095216 /nfs/dbraw/zinc/09/52/16/556095216.db2.gz QRDNMMLBFGSOCA-FKRWJQPVSA-N 1 0 490.516 1.218 50 0 biogenic JDAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015969934 556096072 /nfs/dbraw/zinc/09/60/72/556096072.db2.gz JLRMLSBSAUWVEO-KKSJDHSTSA-N 1 0 460.534 1.532 50 0 biogenic JDAARO NC(=O)c1ccc(-c2nnn(CC(=O)N3CC[NH+](Cc4cccc5ccccc54)CC3)n2)cc1 ZINC000023968124 556108116 /nfs/dbraw/zinc/10/81/16/556108116.db2.gz IWKSVDUDDZUNPH-UHFFFAOYSA-N 1 0 455.522 1.937 50 0 JDAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000016010103 556109497 /nfs/dbraw/zinc/10/94/97/556109497.db2.gz LFVQUYLHZNMUQF-XVIHEJCXSA-N 1 0 464.497 1.629 50 0 JDAARO Cc1cc(Cl)cc2c1NC(=O)[C@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000016010299 556109912 /nfs/dbraw/zinc/10/99/12/556109912.db2.gz JRGUGONXPQSHRF-DOGKRZLPSA-N 1 0 484.915 1.974 50 0 JDAARO Cc1cccc2c1NC(=O)[C@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000016013378 556112384 /nfs/dbraw/zinc/11/23/84/556112384.db2.gz IMEALTSVIZXWSZ-BKJGLDIHSA-N 1 0 450.470 1.320 50 0 JDAARO NC(=O)CC[C@H]1[NH2+][C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000016020627 556113273 /nfs/dbraw/zinc/11/32/73/556113273.db2.gz YGEMHOQQZJCGIN-YQYRJILISA-N 1 0 454.433 1.151 50 0 JDAARO NC(=O)CC[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000016021365 556113716 /nfs/dbraw/zinc/11/37/16/556113716.db2.gz PGTOZFXSRUKCPY-NZQNYPKQSA-N 1 0 470.888 1.665 50 0 JDAARO CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@@]21c2cc(Br)ccc2NC1=O ZINC000016022200 556114636 /nfs/dbraw/zinc/11/46/36/556114636.db2.gz VEPWKNYQCGCHHZ-IRHLFGLPSA-N 1 0 463.332 1.234 50 0 JDAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)cc1)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000016022178 556114698 /nfs/dbraw/zinc/11/46/98/556114698.db2.gz WUTDGAAKTSBXDV-GBPOLFSSSA-N 1 0 455.898 1.655 50 0 JDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)cc1OC ZINC000016022316 556115093 /nfs/dbraw/zinc/11/50/93/556115093.db2.gz ZFYXWHSOPFTCDA-AXKBOEGJSA-N 1 0 453.470 1.826 50 0 JDAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(C)C)[NH2+][C@]21C(=O)Nc2ccc(Br)cc21 ZINC000016022319 556115110 /nfs/dbraw/zinc/11/51/10/556115110.db2.gz BDKIGIFEXDTMRD-ULMVMLMRSA-N 1 0 450.333 1.862 50 0 JDAARO CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@@]21c2cc(Br)ccc2NC1=O ZINC000016024806 556115297 /nfs/dbraw/zinc/11/52/97/556115297.db2.gz LBQGFSKAEUWJPY-PJKOAEBMSA-N 1 0 463.332 1.234 50 0 JDAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)cc1)[NH2+][C@]21C(=O)Nc2ccc(F)cc21 ZINC000016024761 556115403 /nfs/dbraw/zinc/11/54/03/556115403.db2.gz BVCLQFWTODNWLT-FDGPYGQJSA-N 1 0 453.470 1.531 50 0 JDAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@H](CC(N)=O)[NH2+][C@]23c2cc(C)cc(C)c2NC3=O)c1 ZINC000016027033 556116399 /nfs/dbraw/zinc/11/63/99/556116399.db2.gz NCKZGICWWDVGEJ-DJJPGOOVSA-N 1 0 452.511 1.960 50 0 JDAARO COc1cc(C(=O)N2CCN(c3nc(N4CCOCC4)cc(C)[nH+]3)CC2)cc(OC)c1OC ZINC000024023199 556117005 /nfs/dbraw/zinc/11/70/05/556117005.db2.gz KPZFGXDIUNXTSW-UHFFFAOYSA-N 1 0 457.531 1.610 50 0 JDAARO CCC[NH+]1CCN(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCCC2)CC1 ZINC000024923921 556163515 /nfs/dbraw/zinc/16/35/15/556163515.db2.gz ZDRZKHNXLPTGNQ-UHFFFAOYSA-N 1 0 479.647 1.274 50 0 JDAARO COc1cccc(C(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)c1 ZINC000025107896 556179740 /nfs/dbraw/zinc/17/97/40/556179740.db2.gz IZZYWZKFZALMTO-LJQANCHMSA-N 1 0 457.600 1.933 50 0 JDAARO Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3cc(C)c(C)cc3C)CC2)[nH+]1 ZINC000016994425 556198573 /nfs/dbraw/zinc/19/85/73/556198573.db2.gz FKCNKOVHRRNCTJ-UHFFFAOYSA-N 1 0 458.632 1.973 50 0 JDAARO COc1cc(S(=O)(=O)N2CCN(c3nc(N4CCN(C)CC4)cc(C)[nH+]3)CC2)c(C)cc1C ZINC000017010309 556200111 /nfs/dbraw/zinc/20/01/11/556200111.db2.gz QNLYTEGQOUAYPB-UHFFFAOYSA-N 1 0 474.631 1.673 50 0 JDAARO C[NH+](C)[C@@H](CNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc21)c1cccs1 ZINC000025573203 556221909 /nfs/dbraw/zinc/22/19/09/556221909.db2.gz JJBPECNIFWSAKJ-IBGZPJMESA-N 1 0 490.607 1.643 50 0 JDAARO CCOc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCN(C)CC4)cc(C)[nH+]3)CC2)cc1 ZINC000017308078 556255882 /nfs/dbraw/zinc/25/58/82/556255882.db2.gz TZNRKJASUAAJRP-UHFFFAOYSA-N 1 0 460.604 1.446 50 0 JDAARO COC(=O)c1ccccc1-n1ncc(N2CCCN(CC(=O)NC(C)C)CC2)c(Cl)c1=O ZINC000026706041 556259810 /nfs/dbraw/zinc/25/98/10/556259810.db2.gz IYEKKEVMWODPEK-UHFFFAOYSA-N 1 0 461.950 1.709 50 0 JDAARO Cc1ccc(C)n1CC[NH+]1CCN(CC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)CC1 ZINC000026847750 556264712 /nfs/dbraw/zinc/26/47/12/556264712.db2.gz OBBIKIUCUQPPRR-UHFFFAOYSA-N 1 0 487.670 1.397 50 0 JDAARO COc1ccc(CN2CC[NH+](CCC(=O)Nc3cccc(S(N)(=O)=O)c3)CC2)cc1F ZINC000028887098 556343701 /nfs/dbraw/zinc/34/37/01/556343701.db2.gz FMYLZYLMJUGOLZ-UHFFFAOYSA-N 1 0 450.536 1.628 50 0 JDAARO Cn1c2ccc(S(=O)(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)cc2n(C)c1=O ZINC000032501640 556437053 /nfs/dbraw/zinc/43/70/53/556437053.db2.gz DHFCTNSCSNSUNV-UHFFFAOYSA-N 1 0 457.600 1.363 50 0 JDAARO O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000032781180 556493623 /nfs/dbraw/zinc/49/36/23/556493623.db2.gz ZWYMKWHYZFDQGB-SFHVURJKSA-N 1 0 466.991 1.586 50 0 JDAARO COc1ccccc1[C@@H](CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)[NH+]1CCCC1 ZINC000032841474 556508026 /nfs/dbraw/zinc/50/80/26/556508026.db2.gz KZMSCDRPZXGOGY-HXUWFJFHSA-N 1 0 462.572 1.611 50 0 JDAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O ZINC000032854931 556512114 /nfs/dbraw/zinc/51/21/14/556512114.db2.gz TVLUNRFTWHWYFX-SBHAEUEKSA-N 1 0 463.604 1.093 50 0 JDAARO CC(C)[C@@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000032876611 556519728 /nfs/dbraw/zinc/51/97/28/556519728.db2.gz RJUMJFLSGSHWPT-HXUWFJFHSA-N 1 0 456.572 1.535 50 0 JDAARO CN(C)S(=O)(=O)c1ccc(NC(=O)CC[NH+]2CCN(Cc3cn4ccccc4n3)CC2)cc1 ZINC000032879251 556520609 /nfs/dbraw/zinc/52/06/09/556520609.db2.gz JOOFMYDHRDTNIC-UHFFFAOYSA-N 1 0 470.599 1.731 50 0 JDAARO CC[NH+]1CCN(c2ccccc2NS(=O)(=O)c2ccc(OC)c([C@@]3(C)NC(=O)NC3=O)c2)CC1 ZINC000032927798 556544882 /nfs/dbraw/zinc/54/48/82/556544882.db2.gz FPGXBQXXICAFST-HSZRJFAPSA-N 1 0 487.582 1.693 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCC[N@H+]3CCC[C@@H](C)C3)CC1)OCC(=O)N2 ZINC000032958670 556573319 /nfs/dbraw/zinc/57/33/19/556573319.db2.gz BDYWRIBOMMVVHZ-QGZVFWFLSA-N 1 0 492.642 1.965 50 0 JDAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000056896228 563206161 /nfs/dbraw/zinc/20/61/61/563206161.db2.gz UKESUXSQDIJZPE-QHCPKHFHSA-N 1 0 470.593 1.658 50 0 JDAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(C[C@@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000056968139 569593732 /nfs/dbraw/zinc/59/37/32/569593732.db2.gz KITQFTYVODAWMK-HXUWFJFHSA-N 1 0 490.564 1.185 50 0 JDAARO Cc1c(C)n2c3c(nc2n1CC[NH+]1CCN(c2ccc(F)cc2)CC1)n(C)c(=O)n(C)c3=O ZINC000008706242 569594345 /nfs/dbraw/zinc/59/43/45/569594345.db2.gz GAAHFVHQPOPLIQ-UHFFFAOYSA-N 1 0 453.522 1.265 50 0 JDAARO COc1ccc([C@@H](CNC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)[NH+]2CCCC2)cc1 ZINC000008706840 569594543 /nfs/dbraw/zinc/59/45/43/569594543.db2.gz JQPNJHQCIVZIEN-HSZRJFAPSA-N 1 0 488.610 1.746 50 0 JDAARO CCOC(=O)C1C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000057414353 569599735 /nfs/dbraw/zinc/59/97/35/569599735.db2.gz AWBLEXKAZWAXEA-OAQYLSRUSA-N 1 0 469.586 1.664 50 0 JDAARO CCc1ccc([C@@H]2NC(=O)N=C(CN3CCC(C(N)=O)([NH+]4CCCCC4)CC3)C2C(=O)OC)cc1 ZINC000057415184 569600681 /nfs/dbraw/zinc/60/06/81/569600681.db2.gz JRZYICUGGKKURK-QFIPXVFZSA-N 1 0 483.613 1.836 50 0 JDAARO CCOC(=O)C1=C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccs1 ZINC000057416072 569601253 /nfs/dbraw/zinc/60/12/53/569601253.db2.gz QHCYIEJXVLOJCH-LJQANCHMSA-N 1 0 475.615 1.725 50 0 JDAARO CN1C(=O)N(C)C(=O)C(Cc2ccsc2)(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O ZINC000061991209 569609650 /nfs/dbraw/zinc/60/96/50/569609650.db2.gz YNVVPCSYJMWAJB-SJORKVTESA-N 1 0 454.552 1.608 50 0 biogenic JDAARO CC[NH+]1CCN(CCCNC(=O)COCc2nnc(C(=O)Nc3cccc(F)c3)s2)CC1 ZINC000032987742 569609699 /nfs/dbraw/zinc/60/96/99/569609699.db2.gz OLJGUIYUFGKPGC-UHFFFAOYSA-N 1 0 464.567 1.590 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)CCCc2nnc(C(=O)Nc3ccc(OC)cc3)s2)CC1 ZINC000032987819 569609705 /nfs/dbraw/zinc/60/97/05/569609705.db2.gz WSAFUKCVTQSZDO-UHFFFAOYSA-N 1 0 460.604 1.875 50 0 JDAARO Cc1c(N2CCC(C(=O)NCC[NH+]3CCC(C)CC3)CC2)c(=O)n(C)c(=O)n1-c1ccccc1 ZINC000032999343 569613708 /nfs/dbraw/zinc/61/37/08/569613708.db2.gz CIGZCLNZKLNMIL-UHFFFAOYSA-N 1 0 467.614 1.909 50 0 JDAARO Cn1nc(C(=O)N2CCCC2)c2c1CCN(C(=O)CCC(=O)NCC[NH+]1CCCCCC1)C2 ZINC000064565468 569618942 /nfs/dbraw/zinc/61/89/42/569618942.db2.gz NCJLAPRBJGZCOS-UHFFFAOYSA-N 1 0 458.607 1.313 50 0 JDAARO O=C(c1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1)N1CC[NH+](C2CCCCC2)CC1 ZINC000033292369 569622411 /nfs/dbraw/zinc/62/24/11/569622411.db2.gz XTUHXJHCYNFATD-UHFFFAOYSA-N 1 0 489.598 1.848 50 0 JDAARO COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc(C)[nH+]3)CC2)c(C)c1C ZINC000033318442 569623105 /nfs/dbraw/zinc/62/31/05/569623105.db2.gz QWUPYIOBWYQVAN-UHFFFAOYSA-N 1 0 461.588 1.758 50 0 JDAARO COC(=O)Cn1c(=O)oc2cc(S(=O)(=O)N(CC[NH+](C)C)Cc3cccs3)ccc21 ZINC000064818780 569635416 /nfs/dbraw/zinc/63/54/16/569635416.db2.gz SEEIKIDZNJKDAB-UHFFFAOYSA-N 1 0 453.542 1.582 50 0 JDAARO CCn1c2c(C(=O)NCCCN3CCOCC3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064835929 569636582 /nfs/dbraw/zinc/63/65/82/569636582.db2.gz WECCNNLZJKZZFN-UHFFFAOYSA-N 1 0 478.597 1.526 50 0 JDAARO Cn1c2c(C(=O)N3CCN(c4ncccn4)CC3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064836132 569636690 /nfs/dbraw/zinc/63/66/90/569636690.db2.gz GRVCKFFHLMLVRG-UHFFFAOYSA-N 1 0 484.564 1.344 50 0 JDAARO CCOC[C@@H](O)CN1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCCC4)CC3)co2)CC1 ZINC000034677741 569642062 /nfs/dbraw/zinc/64/20/62/569642062.db2.gz OTWGWXFRRRWPFD-NRFANRHFSA-N 1 0 463.623 1.280 50 0 JDAARO CC(C)OC[C@H](O)CN1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCC4)CC3)co2)CC1 ZINC000034677814 569642131 /nfs/dbraw/zinc/64/21/31/569642131.db2.gz CCAGCEXBOVIAHU-OAQYLSRUSA-N 1 0 463.623 1.279 50 0 JDAARO COCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025276 569650552 /nfs/dbraw/zinc/65/05/52/569650552.db2.gz DLHYPMKRSRCTMO-UHFFFAOYSA-N 1 0 475.615 1.966 50 0 JDAARO CCCc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)NCCOC)c2)cc1 ZINC000065025298 569650678 /nfs/dbraw/zinc/65/06/78/569650678.db2.gz DNEKRHLYEPCGJF-UHFFFAOYSA-N 1 0 461.588 1.621 50 0 JDAARO Cn1c2c(ccn2CC(=O)NCC2CC[NH+](Cc3cccc(Cl)c3)CC2)c(=O)n(C)c1=O ZINC000065031027 569652069 /nfs/dbraw/zinc/65/20/69/569652069.db2.gz QFROEMKZBNVIJN-UHFFFAOYSA-N 1 0 457.962 1.721 50 0 JDAARO Cc1nc(-c2cc(S(=O)(=O)NCC[NH+](C)C)c(C)n2C)sc1C(=O)N1CCOCC1 ZINC000065036063 569653064 /nfs/dbraw/zinc/65/30/64/569653064.db2.gz YNAHUXBNGFLMGI-UHFFFAOYSA-N 1 0 455.606 1.078 50 0 JDAARO CCn1c(=O)n(CC(=O)NCC[NH+]2CCCC2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21 ZINC000065056996 569654166 /nfs/dbraw/zinc/65/41/66/569654166.db2.gz WZHYFQUKRKCCKJ-UHFFFAOYSA-N 1 0 456.934 1.506 50 0 JDAARO CCn1c(=O)n(CC(=O)NCC[N@@H+]2CCCC[C@H]2C)c(=O)c2cnc(-c3ccccc3)nc21 ZINC000065057312 569654474 /nfs/dbraw/zinc/65/44/74/569654474.db2.gz ZZEHGAWMVBUZFC-QGZVFWFLSA-N 1 0 450.543 1.631 50 0 JDAARO Cc1noc(C)c1S(=O)(=O)N1CCC([C@H](C)C(=O)NCCCN2CC[NH+](C)CC2)CC1 ZINC000065061508 569655447 /nfs/dbraw/zinc/65/54/47/569655447.db2.gz ALVWIOPKXQSYJU-INIZCTEOSA-N 1 0 455.625 1.082 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)[C@@H](C)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1 ZINC000065061539 569655458 /nfs/dbraw/zinc/65/54/58/569655458.db2.gz WKHYCGQXVGPEIF-SFHVURJKSA-N 1 0 483.679 1.862 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)[C@@H](C)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1 ZINC000065061527 569655520 /nfs/dbraw/zinc/65/55/20/569655520.db2.gz BDCGNHVYCOYVOB-KRWDZBQOSA-N 1 0 469.652 1.472 50 0 JDAARO CCC[NH+]1CCN(C(=O)CC2CCN(S(=O)(=O)c3ccc4c(c3)CCN4C(C)=O)CC2)CC1 ZINC000065085641 569660419 /nfs/dbraw/zinc/66/04/19/569660419.db2.gz DXSQDKRLOVKWFE-UHFFFAOYSA-N 1 0 476.643 1.941 50 0 JDAARO CCCn1cc(C(=O)NCC[NH+](C)C)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 ZINC000065152210 569669745 /nfs/dbraw/zinc/66/97/45/569669745.db2.gz CFOIOGSQPBKBLK-UHFFFAOYSA-N 1 0 483.038 1.749 50 0 JDAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)C1 ZINC000065512206 569675595 /nfs/dbraw/zinc/67/55/95/569675595.db2.gz XAAFAQFHFABZGJ-GOSISDBHSA-N 1 0 459.012 1.713 50 0 JDAARO COC(=O)C1=C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(F)cc1 ZINC000067204816 569677481 /nfs/dbraw/zinc/67/74/81/569677481.db2.gz BWCNZKDDAKBBGQ-FQEVSTJZSA-N 1 0 473.549 1.413 50 0 JDAARO CCOC(=O)C1=C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000067204988 569677635 /nfs/dbraw/zinc/67/76/35/569677635.db2.gz XBXABAKYCJIQIK-QFIPXVFZSA-N 1 0 499.612 1.672 50 0 JDAARO O=C(CCCC[C@@H]1[C@H]2NC(=O)N[C@@H]2CS1(=O)=O)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000035271306 569679271 /nfs/dbraw/zinc/67/92/71/569679271.db2.gz DOBGQYRFEJDNNU-AKFKNWHVSA-N 1 0 484.622 1.891 50 0 JDAARO CCOC(=O)C1=C(CN2CCC[N@H+](C)CC2)NC(=O)N[C@@H]1c1ccc(OC)c(OC)c1OC ZINC000067286495 569684002 /nfs/dbraw/zinc/68/40/02/569684002.db2.gz SQMRNJCVEJEIGR-LJQANCHMSA-N 1 0 462.547 1.521 50 0 JDAARO CCOC(=O)c1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CC[NH+](C3CCCCC3)CC2)cn1C ZINC000035376156 569684867 /nfs/dbraw/zinc/68/48/67/569684867.db2.gz VHCSRSJWQPPCBU-HXUWFJFHSA-N 1 0 480.631 1.832 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCC[NH+]3CCCCCC3)C1)OCC(=O)N2 ZINC000035378954 569686165 /nfs/dbraw/zinc/68/61/65/569686165.db2.gz SACLHMWPGPGYDI-SFHVURJKSA-N 1 0 478.615 1.719 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCC[NH+]3CCCCCC3)C1)OCC(=O)N2 ZINC000035378955 569686189 /nfs/dbraw/zinc/68/61/89/569686189.db2.gz SACLHMWPGPGYDI-GOSISDBHSA-N 1 0 478.615 1.719 50 0 JDAARO NC(=O)C1([NH+]2CCCCC2)CCN(c2ncc(C(=O)NCc3ccccc3F)c(N)n2)CC1 ZINC000067336653 569687600 /nfs/dbraw/zinc/68/76/00/569687600.db2.gz RAMIDHGDTDJNTB-UHFFFAOYSA-N 1 0 455.538 1.438 50 0 JDAARO CCn1cc(C(=O)N2CCC[N@H+](C)CC2)c(S(=O)(=O)N2CCN(c3cccc(Cl)c3)CC2)n1 ZINC000067337564 569687892 /nfs/dbraw/zinc/68/78/92/569687892.db2.gz MLUJXINOJXBECQ-UHFFFAOYSA-N 1 0 495.049 1.845 50 0 JDAARO Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCC[N@H+](C)CC2)CC1 ZINC000067337955 569688029 /nfs/dbraw/zinc/68/80/29/569688029.db2.gz AWARANJVQWIYKR-UHFFFAOYSA-N 1 0 495.049 1.671 50 0 JDAARO Cn1cc(C(=O)N2CCC[N@H+](C)CC2)c(S(=O)(=O)N2CCN(c3ccc(Cl)cc3)CC2)n1 ZINC000067337750 569688037 /nfs/dbraw/zinc/68/80/37/569688037.db2.gz ZSCKHDGSDROVMF-UHFFFAOYSA-N 1 0 481.022 1.362 50 0 JDAARO O=C(CCC(=O)N1CCOCC1)N1CCc2cc(S(=O)(=O)NCC[NH+]3CCCCCC3)ccc21 ZINC000035399119 569689501 /nfs/dbraw/zinc/68/95/01/569689501.db2.gz ZFFVHYWUSYGCEP-UHFFFAOYSA-N 1 0 492.642 1.369 50 0 JDAARO CC1CC[NH+](CCNS(=O)(=O)c2ccc3c(c2)CCN3C(=O)CCC(=O)N2CCOCC2)CC1 ZINC000035399120 569689567 /nfs/dbraw/zinc/68/95/67/569689567.db2.gz SJHFXAAVHHLUOB-UHFFFAOYSA-N 1 0 492.642 1.225 50 0 JDAARO COC(=O)C1C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)=NC(=O)N[C@H]1c1ccc(OC)cc1 ZINC000067689619 569689651 /nfs/dbraw/zinc/68/96/51/569689651.db2.gz UIUJHVWCELOWAK-NRFANRHFSA-N 1 0 485.585 1.282 50 0 JDAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)CN1c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC[C@@H]2C1=O ZINC000035445407 569695568 /nfs/dbraw/zinc/69/55/68/569695568.db2.gz DNFAQZUBVHIACU-GHTZIAJQSA-N 1 0 491.658 1.633 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)N1CCC([NH+]3CCCCC3)CC1)OCC(=O)N2 ZINC000035452066 569696997 /nfs/dbraw/zinc/69/69/97/569696997.db2.gz LQKMMJSOGJONAQ-UHFFFAOYSA-N 1 0 464.588 1.423 50 0 JDAARO CN(CC(=O)NCC[NH+]1CCCCCC1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000035452339 569697160 /nfs/dbraw/zinc/69/71/60/569697160.db2.gz RJBUKWANMGGIJJ-UHFFFAOYSA-N 1 0 458.968 1.284 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)NCC[N@@H+]1CCc3ccccc3C1)OCC(=O)N2 ZINC000035452156 569697167 /nfs/dbraw/zinc/69/71/67/569697167.db2.gz VJHROQGBKNXXAJ-UHFFFAOYSA-N 1 0 472.567 1.121 50 0 JDAARO CC[C@]12C=CC[N@@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000071745260 569697191 /nfs/dbraw/zinc/69/71/91/569697191.db2.gz CXBGOBGJHGGWIE-VWXKYRLOSA-N 1 0 456.539 1.641 50 0 JDAARO CC1CC[NH+](CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)CC2)CC1 ZINC000035454990 569697721 /nfs/dbraw/zinc/69/77/21/569697721.db2.gz RWHKVEWXVNWWSK-UHFFFAOYSA-N 1 0 480.656 1.849 50 0 JDAARO Cc1ccccc1C[NH+]1CCC(CNC(=O)[C@H]2CCCN(c3cc(=O)n(C)c(=O)n3C)C2)CC1 ZINC000035455538 569697779 /nfs/dbraw/zinc/69/77/79/569697779.db2.gz ODFATHGEVKLUGS-QFIPXVFZSA-N 1 0 467.614 1.637 50 0 JDAARO CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@@H](C(=O)NCCCN3CC[NH+](C)CC3)C2)c1C ZINC000035510229 569698051 /nfs/dbraw/zinc/69/80/51/569698051.db2.gz FEBHNQYCWUQZFK-OAQYLSRUSA-N 1 0 489.661 1.733 50 0 JDAARO CN(C)S(=O)(=O)c1ccc(I)c(C(=O)N2CCC([NH+](C)C)CC2)c1 ZINC000072027772 569699432 /nfs/dbraw/zinc/69/94/32/569699432.db2.gz UVHJMBVRFGOLKV-UHFFFAOYSA-N 1 0 465.357 1.708 50 0 JDAARO CC[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2CN2C(=O)C(=O)N(CC(C)C)C2=O)CC1 ZINC000072240535 569701086 /nfs/dbraw/zinc/70/10/86/569701086.db2.gz BTXTUSMMHSZBPV-JBACZVJFSA-N 1 0 475.634 1.967 50 0 JDAARO COCCn1cnc2c1c(=O)n(CC(=O)OCC[C@@H]1CCCC[N@@H+]1C)c(=O)n2Cc1ccccc1 ZINC000083877974 569708690 /nfs/dbraw/zinc/70/86/90/569708690.db2.gz WOHHFWGUDCTLSP-FQEVSTJZSA-N 1 0 483.569 1.472 50 0 JDAARO COCCC[N@@H+](Cc1c(-c2ccccc2)noc1N1CCN(C)CC1)C[C@@H](O)CN1CCOCC1 ZINC000036313511 569760796 /nfs/dbraw/zinc/76/07/96/569760796.db2.gz NYMYWJFLOIOZLS-QHCPKHFHSA-N 1 0 487.645 1.625 50 0 JDAARO CN(C)S(=O)(=O)c1ccc(N2C[C@@H](C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)CC2=O)cc1 ZINC000036367052 569772996 /nfs/dbraw/zinc/77/29/96/569772996.db2.gz DDBXQWFWGNVMFI-HNNXBMFYSA-N 1 0 450.605 1.715 50 0 JDAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]21 ZINC000101269927 569788677 /nfs/dbraw/zinc/78/86/77/569788677.db2.gz BHUSXOJVEMCTOU-PBWVOLNLSA-N 1 0 456.861 1.670 50 0 JDAARO CCOc1ccc(N(CC)S(=O)(=O)N2CCC[C@H](C(=O)NCCN3CC[NH+](C)CC3)C2)cc1 ZINC000037443815 569791146 /nfs/dbraw/zinc/79/11/46/569791146.db2.gz AIRWHGRSDBPEPJ-FQEVSTJZSA-N 1 0 481.663 1.232 50 0 JDAARO CC[NH+](CC)CCNC(=O)CNC(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O ZINC000037576930 569796269 /nfs/dbraw/zinc/79/62/69/569796269.db2.gz JYEDVKFAPFDDRD-UHFFFAOYSA-N 1 0 458.538 1.256 50 0 JDAARO CN(CC(=O)NCC[NH+]1CCCC1)C(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O ZINC000037577921 569796342 /nfs/dbraw/zinc/79/63/42/569796342.db2.gz UFCXMMGQBIRAGZ-UHFFFAOYSA-N 1 0 470.549 1.352 50 0 JDAARO C[NH2+]C[C@H](O)[C@H](O)[C@H](O)[C@H](O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000102673272 569815566 /nfs/dbraw/zinc/81/55/66/569815566.db2.gz CCXXHIOAOJVUHK-GKJHBJHPSA-N 1 0 455.592 1.126 50 0 JDAARO CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@]21c2cc(Br)ccc2NC1=O ZINC000104912605 569846771 /nfs/dbraw/zinc/84/67/71/569846771.db2.gz LBQGFSKAEUWJPY-FHCKRJPBSA-N 1 0 463.332 1.234 50 0 JDAARO Cc1ccc([C@H](CN2CCOCC2)[NH2+]CC(=O)N(Cc2ccco2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000049611705 569849812 /nfs/dbraw/zinc/84/98/12/569849812.db2.gz XSGVZLXBNQCGHO-GGAORHGYSA-N 1 0 475.611 1.767 50 0 JDAARO CCOC(=O)C1C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)=NC(=O)N[C@@H]1c1ccc(C)cc1 ZINC000051318473 569851735 /nfs/dbraw/zinc/85/17/35/569851735.db2.gz XYKOFNOFXBFVGT-JOCHJYFZSA-N 1 0 483.613 1.972 50 0 JDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]([C@H](C)O)N[C@@]32C(=O)Nc3ccc(Cl)cc32)cc1OC ZINC000105351512 569852855 /nfs/dbraw/zinc/85/28/55/569852855.db2.gz XHTCCVSZASATDB-PXLNBCAGSA-N 1 0 499.951 1.701 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H](C(=O)NCCC[NH+]3CCCC3)C1)O[C@@H](C)C(=O)N2 ZINC000106304212 569853963 /nfs/dbraw/zinc/85/39/63/569853963.db2.gz BAPDWOONQVTXCE-ROUUACIJSA-N 1 0 478.615 1.717 50 0 JDAARO CCOC(=O)[C@@H]1CCCN(CC2=C(C(=O)OC)[C@H](c3ccc(O)c(OCC)c3)NC(=O)N2)C1 ZINC000106615322 569854416 /nfs/dbraw/zinc/85/44/16/569854416.db2.gz RQISWKNEJFQDEQ-QRWLVFNGSA-N 1 0 461.515 1.847 50 0 JDAARO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000107913727 569857885 /nfs/dbraw/zinc/85/78/85/569857885.db2.gz YJFZFCJZWKCSLL-BOCITWAFSA-N 1 0 461.518 1.898 50 0 JDAARO CCOC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000107913804 569857945 /nfs/dbraw/zinc/85/79/45/569857945.db2.gz SELFMECKQZVAPJ-BOCITWAFSA-N 1 0 461.518 1.979 50 0 JDAARO CC[C@]12CCC[N@@H+]3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000108473722 569859500 /nfs/dbraw/zinc/85/95/00/569859500.db2.gz ZMQCYQNIMQXFOW-GHAMSANTSA-N 1 0 458.555 1.865 50 0 biogenic JDAARO O=C(CN1CCC[C@H](c2nc3ccccc3s2)C1)N1CCN([C@H]2CCS(=O)(=O)C2)CC1 ZINC000108964342 569860100 /nfs/dbraw/zinc/86/01/00/569860100.db2.gz WYQKVUNRNHVFKX-ROUUACIJSA-N 1 0 462.641 1.807 50 0 JDAARO CCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CC(=O)N3CCOCC3)C[C@@H]12 ZINC000169678692 569869222 /nfs/dbraw/zinc/86/92/22/569869222.db2.gz ZLXSPTXKUFKJKE-MJGOQNOKSA-N 1 0 454.493 1.363 50 0 JDAARO COc1cccc(C(=O)N(CCN2CCOCC2)C[C@H]2CN(C[C@@H](O)COC(C)(C)C)CCO2)c1 ZINC000169678832 569869268 /nfs/dbraw/zinc/86/92/68/569869268.db2.gz FWIGYUXSALTAPO-ISKFKSNPSA-N 1 0 493.645 1.346 50 0 JDAARO CCN(CC)C(=O)CN1c2ccccc2[C@@]2(N[C@H](C)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000169697297 569871517 /nfs/dbraw/zinc/87/15/17/569871517.db2.gz FYPKLJZUFDBZSY-ATCQHAHASA-N 1 0 474.561 1.890 50 0 JDAARO O=C1C=CC(=O)N1CCCCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1CCC[N@@H+]1[C@@]21C(=O)Nc2ccccc21 ZINC000170621912 569873197 /nfs/dbraw/zinc/87/31/97/569873197.db2.gz PQSTZTIMEYBVQA-GDNALLQQSA-N 1 0 476.533 1.399 50 0 JDAARO C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(C[N@@H+]3CCC[C@@H](C(N)=O)C3)cc1)C2=O ZINC000229764274 570041096 /nfs/dbraw/zinc/04/10/96/570041096.db2.gz KAFPOWARYRQOOT-OSWMTFESSA-N 1 0 455.559 1.823 50 0 JDAARO CCC[C@@H]1C[C@H](C(=O)N[C@]2([C@H](C)OC(C)=O)O[C@H](SC)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)[N@H+](C)C1 ZINC000239038374 570048595 /nfs/dbraw/zinc/04/85/95/570048595.db2.gz DARVXQDVSMWTSV-MICGPWRUSA-N 1 0 560.666 1.385 50 0 biogenic JDAARO C[C@H](NC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)NCC[NH+](C)C ZINC000245255079 570059838 /nfs/dbraw/zinc/05/98/38/570059838.db2.gz FISPCNOZARKNRS-ULQDDVLXSA-N 1 0 473.039 1.607 50 0 JDAARO C[NH+](C)CCNC(=O)CNC(=O)[C@H]1CC[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000245255933 570060272 /nfs/dbraw/zinc/06/02/72/570060272.db2.gz MOMOBHQWXPKAJH-WKILWMFISA-N 1 0 459.012 1.219 50 0 JDAARO C[C@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)C[C@H]1COc2ccccc2O1 ZINC000248104122 570074084 /nfs/dbraw/zinc/07/40/84/570074084.db2.gz IHRBPIWOZCOWQD-MJGOQNOKSA-N 1 0 475.567 1.806 50 0 JDAARO CCOC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000248121646 570074594 /nfs/dbraw/zinc/07/45/94/570074594.db2.gz SELFMECKQZVAPJ-IFOBJOEFSA-N 1 0 461.518 1.979 50 0 JDAARO CCOc1ccc(CC2(C[N@H+]3C[C@H]4C[C@H](Cn5c(=O)cccc54)C3)C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000263586087 570171499 /nfs/dbraw/zinc/17/14/99/570171499.db2.gz PWNCOATXLAOFTP-VQTJNVASSA-N 1 0 492.576 1.946 50 0 JDAARO Cc1nn(C)cc1CN(C)C(=O)C[C@]1(c2ccccc2Cl)CC(=O)N(CC[NH+](C)C)C1=O ZINC000299762414 570174791 /nfs/dbraw/zinc/17/47/91/570174791.db2.gz VYCIGHKGYJPZFW-HSZRJFAPSA-N 1 0 459.978 1.989 50 0 JDAARO CC[C@@H](O)C1CCN(C(=O)C[C@]2(c3cccc(OC)c3)CC(=O)N(CC[NH+](C)C)C2=O)CC1 ZINC000299766864 570175360 /nfs/dbraw/zinc/17/53/60/570175360.db2.gz GLCRRGISABXGHA-PXDATVDWSA-N 1 0 459.587 1.653 50 0 JDAARO CC[C@]12CCC[N@@H+]3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000390822469 570185391 /nfs/dbraw/zinc/18/53/91/570185391.db2.gz ZMQCYQNIMQXFOW-YHGKRWFNSA-N 1 0 458.555 1.865 50 0 JDAARO NC(=O)C1([NH+]2CCCCC2)CCN([C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)CC1 ZINC000001214750 194072357 /nfs/dbraw/zinc/07/23/57/194072357.db2.gz XYLZCSJZVLPOLG-KRWDZBQOSA-N 1 0 463.376 1.887 50 0 JDAARO C[C@@H]1CCC[C@@H](C)[NH+]1CCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000002964782 194183988 /nfs/dbraw/zinc/18/39/88/194183988.db2.gz BPAVGWFDMSDSAY-RTBURBONSA-N 1 0 472.652 1.161 50 0 JDAARO CCCS(=O)(=O)N1CCC[C@@H](C(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000004057052 194372819 /nfs/dbraw/zinc/37/28/19/194372819.db2.gz POEDDRYPRFBCRL-LJQANCHMSA-N 1 0 454.612 1.906 50 0 JDAARO CCCS(=O)(=O)N1CCC[C@H](C(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)C1 ZINC000004057051 194372893 /nfs/dbraw/zinc/37/28/93/194372893.db2.gz POEDDRYPRFBCRL-IBGZPJMESA-N 1 0 454.612 1.906 50 0 JDAARO CCC[NH+](CCC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O ZINC000004099879 194377275 /nfs/dbraw/zinc/37/72/75/194377275.db2.gz YVMGZKCDRHZOHT-UHFFFAOYSA-N 1 0 499.659 1.026 50 0 JDAARO CCOC(=O)c1ccc(N2C(=O)C[C@@H](N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)C2=O)cc1 ZINC000004177312 194382924 /nfs/dbraw/zinc/38/29/24/194382924.db2.gz YULFSNDCAPWPJR-LJQANCHMSA-N 1 0 456.543 1.301 50 0 JDAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O ZINC000004110501 194379116 /nfs/dbraw/zinc/37/91/16/194379116.db2.gz LSJYKAZFZRVSTK-QGZVFWFLSA-N 1 0 495.671 1.788 50 0 JDAARO COC(=O)c1cc(NC(=O)CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)cc(C(=O)OC)c1 ZINC000004195738 194383603 /nfs/dbraw/zinc/38/36/03/194383603.db2.gz VDWTXRKRJNYUBL-UHFFFAOYSA-N 1 0 460.531 1.004 50 0 JDAARO COC(=O)c1[nH]c2cccc(OC)c2c1NC(=O)CN1CCC(C(N)=O)([NH+]2CCCCC2)CC1 ZINC000004301977 194387926 /nfs/dbraw/zinc/38/79/26/194387926.db2.gz MGXOZJCZGIVWLQ-UHFFFAOYSA-N 1 0 471.558 1.707 50 0 JDAARO CC[NH+](CC)CCNC(=O)CCc1nnc2ccc(N3CCN(c4cccc(OC)c4)CC3)nn21 ZINC000009118792 194541418 /nfs/dbraw/zinc/54/14/18/194541418.db2.gz ZJYNXIWVIIKRHW-UHFFFAOYSA-N 1 0 480.617 1.850 50 0 JDAARO CC[NH+](CC)CCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc21 ZINC000009775932 194953310 /nfs/dbraw/zinc/95/33/10/194953310.db2.gz BCHIWHNRWSJDFI-UHFFFAOYSA-N 1 0 481.553 1.591 50 0 JDAARO CC[NH+](CC)CCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc21 ZINC000009776230 194953845 /nfs/dbraw/zinc/95/38/45/194953845.db2.gz ZWCNTCIVLQELQQ-UHFFFAOYSA-N 1 0 481.553 1.591 50 0 JDAARO CC[NH+](CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2c1=O ZINC000009935782 195027619 /nfs/dbraw/zinc/02/76/19/195027619.db2.gz BXQOBAYDBAVFPU-HOTGVXAUSA-N 1 0 497.687 1.891 50 0 JDAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 ZINC000012639781 195069960 /nfs/dbraw/zinc/06/99/60/195069960.db2.gz SXZARQJZEAMRAK-HNNXBMFYSA-N 1 0 467.979 1.196 50 0 JDAARO O=C(CCCC[C@@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000012813646 195145923 /nfs/dbraw/zinc/14/59/23/195145923.db2.gz DOBGQYRFEJDNNU-CQOQZXRMSA-N 1 0 484.622 1.891 50 0 JDAARO COc1ccc(CNC(=O)[C@@H](C)NC(=O)C2CCN(C(=O)[C@@H]([NH3+])CCSC)CC2)cc1 ZINC000012868168 195162506 /nfs/dbraw/zinc/16/25/06/195162506.db2.gz PDZYFGNOSMRVJC-BEFAXECRSA-N 1 0 450.605 1.135 50 0 biogenic JDAARO O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012882668 195169186 /nfs/dbraw/zinc/16/91/86/195169186.db2.gz AEMKCJOUUUNURC-VHFIJRQBSA-N 1 0 468.623 1.995 50 0 JDAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@]21c2cc(Cl)ccc2NC1=O ZINC000020611010 195184613 /nfs/dbraw/zinc/18/46/13/195184613.db2.gz VEBXYTMHRDGZLW-MDTICMOCSA-N 1 0 482.924 1.535 50 0 biogenic JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3cc(Cl)ccc3NC2=O)cc1 ZINC000020611116 195184971 /nfs/dbraw/zinc/18/49/71/195184971.db2.gz PPCQBNMKPYVVMJ-ZHNFZGJGSA-N 1 0 482.924 1.535 50 0 biogenic JDAARO Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(Cc2ccc(F)cc2)CC1 ZINC000020675972 195200482 /nfs/dbraw/zinc/20/04/82/195200482.db2.gz FTCPIIOXXHFUJT-UHFFFAOYSA-N 1 0 453.522 1.250 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCCC4)cc32)CC1 ZINC000020683532 195204490 /nfs/dbraw/zinc/20/44/90/195204490.db2.gz NJISSFGXJKOTAC-UHFFFAOYSA-N 1 0 489.642 1.460 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)C[C@H](C(=O)N2CCc3ccccc32)n2ccnc2)CC1 ZINC000020684191 195204883 /nfs/dbraw/zinc/20/48/83/195204883.db2.gz WBTFSLIYWGFVEM-HSZRJFAPSA-N 1 0 452.603 1.938 50 0 JDAARO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(Cc2ccc(Cl)cc2)CC1 ZINC000020663977 195197377 /nfs/dbraw/zinc/19/73/77/195197377.db2.gz VEUXWWXPHDXQNP-UHFFFAOYSA-N 1 0 455.950 1.456 50 0 JDAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C(=O)NCC[NH+]1CCCCCC1 ZINC000021022448 195267828 /nfs/dbraw/zinc/26/78/28/195267828.db2.gz CDYSQITXNJQZMV-QFIPXVFZSA-N 1 0 462.616 1.741 50 0 JDAARO CCC[NH+]1CCN(C(=O)[C@@H]2Cc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C(C)=O)CC1 ZINC000021022635 195268140 /nfs/dbraw/zinc/26/81/40/195268140.db2.gz BERQXOCDBAWKEL-QFIPXVFZSA-N 1 0 462.616 1.693 50 0 JDAARO COCCC[N@H+](CCNC(=O)CN(C)c1nnc(N2CCCC2=O)s1)Cc1ccco1 ZINC000021026173 195268670 /nfs/dbraw/zinc/26/86/70/195268670.db2.gz FARJUEYXGRRDSV-UHFFFAOYSA-N 1 0 450.565 1.349 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)N(Cc1ccco1)C1CC[NH+](C)CC1)OCC(=O)N2 ZINC000021116729 195279011 /nfs/dbraw/zinc/27/90/11/195279011.db2.gz RWDDMTFYBXMQJX-UHFFFAOYSA-N 1 0 490.582 1.662 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)c2ccc(CN3CC(=O)N4CSC[C@H]4C3=O)cc2)CC1 ZINC000021530122 195308517 /nfs/dbraw/zinc/30/85/17/195308517.db2.gz XUONVJIWUHXBAF-NRFANRHFSA-N 1 0 473.643 1.078 50 0 JDAARO CC[N@H+](CCCNC(=O)C1=C(C)C(=O)OC12CCN(S(C)(=O)=O)CC2)Cc1ccccc1 ZINC000021887570 195325177 /nfs/dbraw/zinc/32/51/77/195325177.db2.gz RQTZUHKWZAFOLO-UHFFFAOYSA-N 1 0 463.600 1.682 50 0 biogenic JDAARO C[N@H+](CCCN1CCOCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 ZINC000021888027 195325600 /nfs/dbraw/zinc/32/56/00/195325600.db2.gz NAKQORFKHFSBCB-UHFFFAOYSA-N 1 0 464.632 1.769 50 0 JDAARO C[NH+]1CCN(CCNC(=O)CN2c3ccccc3N(C(=O)NCc3ccccc3)CC2=O)CC1 ZINC000021943352 195339826 /nfs/dbraw/zinc/33/98/26/195339826.db2.gz RXAWLTCWYDXOHB-UHFFFAOYSA-N 1 0 464.570 1.113 50 0 JDAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)Cn3c4ccccc4n(C)c(=O)c3=O)C[C@@H]2C)c1 ZINC000021943820 195340033 /nfs/dbraw/zinc/34/00/33/195340033.db2.gz ZKTSICPCGASZTL-FQEVSTJZSA-N 1 0 463.582 1.726 50 0 JDAARO Cn1c2ccccc2n(CC(=O)NCCC[N@@H+](Cc2cccs2)C[C@H]2CCCO2)c(=O)c1=O ZINC000021943833 195340058 /nfs/dbraw/zinc/34/00/58/195340058.db2.gz GSEIMRFLFYDBQJ-GOSISDBHSA-N 1 0 470.595 1.949 50 0 JDAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)C(=O)NC[C@@H](c1cccs1)N1CCOCC1 ZINC000058159752 195368311 /nfs/dbraw/zinc/36/83/11/195368311.db2.gz PKESUFKBFYGHHM-NRFANRHFSA-N 1 0 471.627 1.937 50 0 JDAARO CC(C)Cc1ccc(S(=O)(=O)N(CCCN2CCOCC2)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045944211 519440352 /nfs/dbraw/zinc/44/03/52/519440352.db2.gz QDKGSCACZBQGQA-UHFFFAOYSA-N 1 0 480.675 1.420 50 0 JDAARO CC(C)Cc1ccc(S(=O)(=O)N(CCN2CCCCC2)CC(=O)N2CC[NH2+]CC2)cc1 ZINC000045974782 519441560 /nfs/dbraw/zinc/44/15/60/519441560.db2.gz ZLZSFRROFBHQGM-UHFFFAOYSA-N 1 0 450.649 1.794 50 0 JDAARO CC(=O)Nc1ccc(C[NH+]2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)cc1 ZINC000014741171 519715696 /nfs/dbraw/zinc/71/56/96/519715696.db2.gz QMEIWOKGEMKCTN-UHFFFAOYSA-N 1 0 477.565 1.972 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)Cn2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)CC1 ZINC000064970764 519857452 /nfs/dbraw/zinc/85/74/52/519857452.db2.gz WXBROCKSTWFCID-UHFFFAOYSA-N 1 0 465.602 1.733 50 0 JDAARO CCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C)cc2)c1 ZINC000033033190 519874444 /nfs/dbraw/zinc/87/44/44/519874444.db2.gz VKLWKXHHGPHAMI-UHFFFAOYSA-N 1 0 487.626 1.804 50 0 JDAARO CCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000033032969 519874544 /nfs/dbraw/zinc/87/45/44/519874544.db2.gz BECJLGZTLPVDLL-UHFFFAOYSA-N 1 0 491.589 1.634 50 0 JDAARO CCCC[N@H+](C)CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000008812599 520401934 /nfs/dbraw/zinc/40/19/34/520401934.db2.gz NRRJYHMVALQMIP-UHFFFAOYSA-N 1 0 460.641 1.020 50 0 JDAARO CC[NH+](CC)CCCNC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NCc1ccc(F)cc1)N(C)C2=O ZINC000021876520 520618542 /nfs/dbraw/zinc/61/85/42/520618542.db2.gz AKACWUMAAYGMQQ-DEOSSOPVSA-N 1 0 472.565 1.645 50 0 JDAARO CC[NH+](CC)CCCNC(=O)c1cc2n(n1)C[C@](C)(C(=O)NCc1ccccc1)N(C)C2=O ZINC000021876042 520618970 /nfs/dbraw/zinc/61/89/70/520618970.db2.gz GGKOTFSAQXLLNE-XMMPIXPASA-N 1 0 454.575 1.506 50 0 JDAARO CC[NH+](CC)CCNC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000033310042 520685418 /nfs/dbraw/zinc/68/54/18/520685418.db2.gz LKMPJUZSZZWCBC-UHFFFAOYSA-N 1 0 483.038 1.656 50 0 JDAARO CCOC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2)c1 ZINC000033033036 520742597 /nfs/dbraw/zinc/74/25/97/520742597.db2.gz PHYGGTUOUBNJGJ-UHFFFAOYSA-N 1 0 460.556 1.532 50 0 JDAARO CCOC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(OC)cc2)c1 ZINC000033032995 520744101 /nfs/dbraw/zinc/74/41/01/520744101.db2.gz FGOWOACGQQMFAL-UHFFFAOYSA-N 1 0 490.582 1.541 50 0 JDAARO CCOc1ccc(N(CC)S(=O)(=O)N2CCC[C@@H](C(=O)NCCN3CC[NH+](C)CC3)C2)cc1 ZINC000021859388 521027348 /nfs/dbraw/zinc/02/73/48/521027348.db2.gz AIRWHGRSDBPEPJ-HXUWFJFHSA-N 1 0 481.663 1.232 50 0 JDAARO CCCc1c(C(=O)N[C@H]2C[C@H]3C(=O)N[C@@H](CCCC[NH3+])C(=O)N3C2)cnn1-c1ccccc1 ZINC000014732089 521334556 /nfs/dbraw/zinc/33/45/56/521334556.db2.gz FQJUAWJHMPVRMF-LRQRDZAKSA-N 1 0 452.559 1.152 50 0 JDAARO CCN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021877535 521537087 /nfs/dbraw/zinc/53/70/87/521537087.db2.gz FMGKJLFVCNUNDX-XMMPIXPASA-N 1 0 458.607 1.782 50 0 JDAARO CCN1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccccc3C)c2)CC1 ZINC000033033488 521670316 /nfs/dbraw/zinc/67/03/16/521670316.db2.gz PRGDCOXKJAMUIL-UHFFFAOYSA-N 1 0 471.627 1.983 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)C2CCN(c3c(C)n(-c4ccccc4)c(=O)n(C)c3=O)CC2)CC1 ZINC000033258760 521680362 /nfs/dbraw/zinc/68/03/62/521680362.db2.gz DXZLZIXSGDPTCS-UHFFFAOYSA-N 1 0 496.656 1.205 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)[C@@H]2CCCN(c3nn4c(nc5c(c4=O)CCCC5)s3)C2)CC1 ZINC000021664019 521680720 /nfs/dbraw/zinc/68/07/20/521680720.db2.gz AECKSHSLSFXGAT-GOSISDBHSA-N 1 0 487.674 1.390 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)[C@H](C)n2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)CC1 ZINC000064971270 521682945 /nfs/dbraw/zinc/68/29/45/521682945.db2.gz NPAFOIPWXGSUJF-IBGZPJMESA-N 1 0 451.575 1.514 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)[C@H]2CCCN(C(=O)c3[nH]c(C)c(C(=O)OC(C)C)c3C)C2)CC1 ZINC000035482254 521683206 /nfs/dbraw/zinc/68/32/06/521683206.db2.gz SRPWOYUYJORNQR-FQEVSTJZSA-N 1 0 475.634 1.803 50 0 JDAARO CC[NH+]1CCN(CCNS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)CC1 ZINC000040450547 521683983 /nfs/dbraw/zinc/68/39/83/521683983.db2.gz OQDPVYLCQIQMBY-UHFFFAOYSA-N 1 0 485.448 1.664 50 0 JDAARO CC[NH+]1CCN(c2ccc(N3CCC[C@@H](C(=O)N4CCN(C(=O)c5ccco5)CC4)C3)nn2)CC1 ZINC000021886341 521698229 /nfs/dbraw/zinc/69/82/29/521698229.db2.gz HSZDCESUXPVGOF-HXUWFJFHSA-N 1 0 481.601 1.413 50 0 JDAARO CC[NH+]1CCN(c2ccc(N3CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)CC3)nn2)CC1 ZINC000016689907 521698421 /nfs/dbraw/zinc/69/84/21/521698421.db2.gz ZYSCIZVAXZDVGG-UHFFFAOYSA-N 1 0 470.574 1.607 50 0 JDAARO CC[NH+]1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC1 ZINC000008637230 521701146 /nfs/dbraw/zinc/70/11/46/521701146.db2.gz PSDWLRVGEVNXFJ-UHFFFAOYSA-N 1 0 451.358 1.931 50 0 JDAARO CC[NH+]1CCN(c2ncnc3sc(C(=O)N4CCN(c5ncccn5)CC4)c(C)c32)CC1 ZINC000033048349 521701793 /nfs/dbraw/zinc/70/17/93/521701793.db2.gz FSBAMYNFBWNJKY-UHFFFAOYSA-N 1 0 452.588 1.894 50 0 JDAARO COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CCN(C(=O)c1cnsn1)CC2 ZINC000012245570 521776512 /nfs/dbraw/zinc/77/65/12/521776512.db2.gz FKONQSYPNSDPRI-UHFFFAOYSA-N 1 0 461.544 1.050 50 0 JDAARO COC(=O)c1c(OC[C@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1ccc(C)cc1)CC2 ZINC000014960376 521780232 /nfs/dbraw/zinc/78/02/32/521780232.db2.gz QCOAGSMHTNEUGI-IBGZPJMESA-N 1 0 453.539 1.859 50 0 JDAARO CC[C@@H](C(=O)NCCCN1CC[NH+](C)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971032 521836894 /nfs/dbraw/zinc/83/68/94/521836894.db2.gz GMDHEZVYPCLWPG-NRFANRHFSA-N 1 0 465.602 1.904 50 0 JDAARO CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCC[NH+]1CCCC1)C(=O)[C@H]1CCCCN21 ZINC000064966434 521990816 /nfs/dbraw/zinc/99/08/16/521990816.db2.gz CEPLHNPZBRPPQV-HXUWFJFHSA-N 1 0 477.631 1.245 50 0 JDAARO CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCC[NH+]1CCCC1)C(=O)[C@@H]1CCCCN21 ZINC000064966436 521990952 /nfs/dbraw/zinc/99/09/52/521990952.db2.gz CEPLHNPZBRPPQV-FQEVSTJZSA-N 1 0 477.631 1.245 50 0 JDAARO C[NH+](C)[C@H](CNC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1cccc(F)c1 ZINC000022682650 522082884 /nfs/dbraw/zinc/08/28/84/522082884.db2.gz SYMHPRGKIXRNCX-UYAOXDASSA-N 1 0 483.587 1.324 50 0 JDAARO COC(=O)c1nnn([C@H]2C[C@@H](C(=O)NCc3ccco3)[N@@H+](C3CCCCC3)C2)c1C(=O)OC ZINC000014978547 522400355 /nfs/dbraw/zinc/40/03/55/522400355.db2.gz QVJKRNIBBMPMJE-RDJZCZTQSA-N 1 0 459.503 1.709 50 0 JDAARO C[N@H+](CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc21)Cc1ccccc1 ZINC000008662042 522860070 /nfs/dbraw/zinc/86/00/70/522860070.db2.gz NCKZRXWFDHWMMT-UHFFFAOYSA-N 1 0 484.578 1.411 50 0 JDAARO COc1cc(S(=O)(=O)N2CCOCC2)cc(C(=O)NC[C@H](c2cccc(F)c2)[NH+](C)C)c1OC ZINC000022683110 522893853 /nfs/dbraw/zinc/89/38/53/522893853.db2.gz BYRHIUODWMYKAP-HXUWFJFHSA-N 1 0 495.573 1.897 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)N3CCC([NH+]4CCCCC4)CC3)n2)nn(-c2ccc(C)cc2)c1=O ZINC000021884032 523095821 /nfs/dbraw/zinc/09/58/21/523095821.db2.gz LVBHSHNEUAMFFL-UHFFFAOYSA-N 1 0 493.568 1.863 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCCC[N@@H+]3CCC[C@@H](C)C3)n2)nn(-c2ccc(C)cc2)c1=O ZINC000045946462 523096878 /nfs/dbraw/zinc/09/68/78/523096878.db2.gz IBPVEUMWOWWTBU-QGZVFWFLSA-N 1 0 481.557 1.624 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCC[NH+]3CCCCCC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000045946000 523098274 /nfs/dbraw/zinc/09/82/74/523098274.db2.gz JOCNFEFZMCQHDR-UHFFFAOYSA-N 1 0 471.493 1.209 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCC[NH+]3CCCCCC3)n2)nn(-c2ccc(C)cc2)c1=O ZINC000045946445 523098918 /nfs/dbraw/zinc/09/89/18/523098918.db2.gz DLOGCKDFCGMXCV-UHFFFAOYSA-N 1 0 467.530 1.378 50 0 JDAARO CCn1c(N2CCC[C@H](C(=O)NCC3CC[NH+](Cc4cccc(F)c4)CC3)C2)cc(=O)n(C)c1=O ZINC000035455409 523210462 /nfs/dbraw/zinc/21/04/62/523210462.db2.gz JDVVPAFOVOQQSA-NRFANRHFSA-N 1 0 485.604 1.951 50 0 JDAARO CCn1c(N2CCC[C@@H](C(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)C2)cc(=O)n(C)c1=O ZINC000035455403 523210817 /nfs/dbraw/zinc/21/08/17/523210817.db2.gz MANPCRYBFFWGJX-OAQYLSRUSA-N 1 0 485.604 1.951 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)nn2C[C@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000021876754 523727802 /nfs/dbraw/zinc/72/78/02/523727802.db2.gz BOKSNUWWXVGKGY-RUZDIDTESA-N 1 0 484.576 1.789 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCC[NH+]3CCCCC3)nn2C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000021781207 523730340 /nfs/dbraw/zinc/73/03/40/523730340.db2.gz UCRNHZVQGSCLGW-XMMPIXPASA-N 1 0 458.607 1.782 50 0 JDAARO CC[C@H](C(=O)NCCCN1CC[NH+](C)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971035 523774433 /nfs/dbraw/zinc/77/44/33/523774433.db2.gz GMDHEZVYPCLWPG-OAQYLSRUSA-N 1 0 465.602 1.904 50 0 JDAARO C[NH+]1CCN([C@H](CNC(=O)C(=O)NCc2ccccc2Cl)c2ccc3c(c2)OCO3)CC1 ZINC000022797279 523919807 /nfs/dbraw/zinc/91/98/07/523919807.db2.gz TWFUVMUEQAOPFH-LJQANCHMSA-N 1 0 458.946 1.790 50 0 JDAARO CN(C)C(=O)CN1CCN(C(=O)CN2CC[NH+](C(c3ccccc3)c3ccccc3)CC2)CC1 ZINC000022783280 523987228 /nfs/dbraw/zinc/98/72/28/523987228.db2.gz MCCPHJNPBGQZEK-UHFFFAOYSA-N 1 0 463.626 1.626 50 0 JDAARO CCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033475 524015537 /nfs/dbraw/zinc/01/55/37/524015537.db2.gz VXDOOYMIXWOHPJ-UHFFFAOYSA-N 1 0 458.584 1.932 50 0 JDAARO COc1ccc(C[N@@H+]2C[C@@H](CN3CCOCC3)C[C@@H](C(=O)NC[C@@H]3CCCO3)C2)cc1OC ZINC000014744603 524041838 /nfs/dbraw/zinc/04/18/38/524041838.db2.gz DVQKVQTWLVRJFW-VSKRKVRLSA-N 1 0 461.603 1.769 50 0 JDAARO CNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C)cc2C)c1 ZINC000033033336 524070696 /nfs/dbraw/zinc/07/06/96/524070696.db2.gz XEZCVCUNYGESTE-UHFFFAOYSA-N 1 0 473.599 1.332 50 0 JDAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCCCC3)nn2C)C1 ZINC000035457786 524108230 /nfs/dbraw/zinc/10/82/30/524108230.db2.gz LXTJTDPALKHHGK-LJQANCHMSA-N 1 0 472.634 1.702 50 0 JDAARO Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCN(C)CC3)ccc2N2CC[NH2+]CC2)c1 ZINC000033033198 524191881 /nfs/dbraw/zinc/19/18/81/524191881.db2.gz WURIOUALTKHXID-UHFFFAOYSA-N 1 0 471.627 1.901 50 0 JDAARO COc1ccc(Cl)cc1S(=O)(=O)N(CCCOC(C)C)CCC(=O)N1CC[NH2+]CC1 ZINC000045944865 524248239 /nfs/dbraw/zinc/24/82/39/524248239.db2.gz APJIIBSZAQMIOX-UHFFFAOYSA-N 1 0 462.012 1.976 50 0 JDAARO Cc1cc(C)c(S(=O)(=O)N(CCCN2CCOCC2)CCC(=O)N2CC[NH2+]CC2)cc1C ZINC000045944218 524316181 /nfs/dbraw/zinc/31/61/81/524316181.db2.gz LZRZOYQEQMWXQL-UHFFFAOYSA-N 1 0 466.648 1.147 50 0 JDAARO Cc1cc(C)c(S(=O)(=O)N(CCCN2CCOCC2)CCC(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000045944196 524316943 /nfs/dbraw/zinc/31/69/43/524316943.db2.gz SHOYDDWUJFRTBM-UHFFFAOYSA-N 1 0 466.648 1.147 50 0 JDAARO 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CC[NH+]1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 ZINC000009546473 555341998 /nfs/dbraw/zinc/34/19/98/555341998.db2.gz RTGXRLJBELMIMZ-UHFFFAOYSA-N 1 0 461.364 1.386 50 0 JDAARO COc1ccc(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)cc1S(=O)(=O)N1CCOCC1 ZINC000009641940 555353425 /nfs/dbraw/zinc/35/34/25/555353425.db2.gz SGELDASMIFCTLD-HXUWFJFHSA-N 1 0 459.568 1.720 50 0 JDAARO COc1ccc(C(=O)NC[C@@H](c2ccco2)[NH+]2CCCC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009596062 555412514 /nfs/dbraw/zinc/41/25/14/555412514.db2.gz DDKYJSJMSXXQNT-SFHVURJKSA-N 1 0 463.556 1.876 50 0 JDAARO Cc1nc2c(c(C)c1CCC(=O)NC1CC[NH+](Cc3ccccc3)CC1)c(=O)n(C)c(=O)n2C ZINC000009610401 555440655 /nfs/dbraw/zinc/44/06/55/555440655.db2.gz MEWRBULXBQJQQG-UHFFFAOYSA-N 1 0 463.582 1.962 50 0 JDAARO C[NH+](C)CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 ZINC000009715424 555447577 /nfs/dbraw/zinc/44/75/77/555447577.db2.gz RLVLWWQZDKQYGT-OAQYLSRUSA-N 1 0 485.560 1.212 50 0 JDAARO C[C@H]1CCC[N@H+](CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)C1 ZINC000009724728 555457662 /nfs/dbraw/zinc/45/76/62/555457662.db2.gz IMDMVNANMCQXFJ-SFHVURJKSA-N 1 0 490.626 1.411 50 0 JDAARO C[NH+](C)CCCNC(=O)C(=O)Nc1ccc2c(c1)N(S(=O)(=O)c1cccs1)CCC2 ZINC000009739454 555471168 /nfs/dbraw/zinc/47/11/68/555471168.db2.gz NRHMOFWZMNRANQ-UHFFFAOYSA-N 1 0 450.586 1.896 50 0 JDAARO C[NH+](C)CCCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009747471 555479252 /nfs/dbraw/zinc/47/92/52/555479252.db2.gz ZQFVRKMAPVIOCR-KRWDZBQOSA-N 1 0 459.012 1.457 50 0 JDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](C)[NH2+][C@@]32C(=O)Nc3ccc(F)cc32)cc1OC ZINC000013573793 555512036 /nfs/dbraw/zinc/51/20/36/555512036.db2.gz ZFYXWHSOPFTCDA-ZVHHKXRTSA-N 1 0 453.470 1.826 50 0 JDAARO O=C1CCC(=O)N1c1ccc(S(=O)(=O)NCCCN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000019880022 555525251 /nfs/dbraw/zinc/52/52/51/555525251.db2.gz XIANAOQXNIKFNB-UHFFFAOYSA-N 1 0 470.595 1.826 50 0 JDAARO CC[C@@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCC[NH+](C)C ZINC000013625549 555539231 /nfs/dbraw/zinc/53/92/31/555539231.db2.gz AHBVGTJBQRXJOM-VFNWGFHPSA-N 1 0 458.559 1.963 50 0 JDAARO CC[C@H](C)[C@H](NC(=O)c1cn(CC)c2cc3c(cc2c1=O)OCO3)C(=O)NCCC[NH+](C)C ZINC000013625552 555539283 /nfs/dbraw/zinc/53/92/83/555539283.db2.gz AHBVGTJBQRXJOM-BTYIYWSLSA-N 1 0 458.559 1.963 50 0 JDAARO Cc1sc2ncn(CC(=O)NCCC[NH+]3CCCC3)c(=O)c2c1S(=O)(=O)N1CCC(C)CC1 ZINC000009835221 555539747 /nfs/dbraw/zinc/53/97/47/555539747.db2.gz OOJDNHIQLRJLJV-UHFFFAOYSA-N 1 0 495.671 1.789 50 0 JDAARO CC1CC[NH+](CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccc4nsnc43)C2)CC1 ZINC000009838299 555542624 /nfs/dbraw/zinc/54/26/24/555542624.db2.gz GCDGSNNAIVRAAH-MRXNPFEDSA-N 1 0 451.618 1.940 50 0 JDAARO Cn1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)NCC[NH+]4CCCCCC4)C3)cc2oc1=O ZINC000009856357 555556969 /nfs/dbraw/zinc/55/69/69/555556969.db2.gz NSRTVDPOPBNHQT-KRWDZBQOSA-N 1 0 464.588 1.524 50 0 JDAARO CC(C)(CNC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)[NH+]1CCCCC1 ZINC000010080226 555616724 /nfs/dbraw/zinc/61/67/24/555616724.db2.gz PHRCBWKNJYTIHI-UHFFFAOYSA-N 1 0 466.604 1.738 50 0 JDAARO O=c1cccc2n1C[C@H]1C[C@@H]2C[N@H+](CC2(Cc3ccc4c(c3)OCO4)C(=O)NC(=O)NC2=O)C1 ZINC000020112890 555650685 /nfs/dbraw/zinc/65/06/85/555650685.db2.gz MARKBCHJOCWXPQ-JKSUJKDBSA-N 1 0 464.478 1.432 50 0 biogenic JDAARO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000010233863 555658815 /nfs/dbraw/zinc/65/88/15/555658815.db2.gz UWRHNAXYVLZHFH-UHFFFAOYSA-N 1 0 455.950 1.768 50 0 JDAARO COC(=O)CC[C@H]1C[N@H+](Cc2c(C)n(C)n(-c3ccccc3)c2=O)CC[C@H]1N1CCOCC1 ZINC000020149160 555664673 /nfs/dbraw/zinc/66/46/73/555664673.db2.gz JPBJLROXUFDCAE-NZQKXSOJSA-N 1 0 456.587 1.960 50 0 JDAARO C[N@H+](CCNC(=O)C1CCN(S(=O)(=O)c2cccc3nonc32)CC1)Cc1ccccc1 ZINC000020152635 555670503 /nfs/dbraw/zinc/67/05/03/555670503.db2.gz KBIGMAPBMVZKFR-UHFFFAOYSA-N 1 0 457.556 1.872 50 0 JDAARO CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)NCC1([NH+]3CCOCC3)CCCCC1)n2C ZINC000014071348 555679264 /nfs/dbraw/zinc/67/92/64/555679264.db2.gz OGNYXAGSPQTWQD-UHFFFAOYSA-N 1 0 491.658 1.908 50 0 JDAARO CC[NH+](CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@@H](O)COc1ccc(C)c(C)c1 ZINC000010385055 555703065 /nfs/dbraw/zinc/70/30/65/555703065.db2.gz NSXNTMAWUANMPA-GOSISDBHSA-N 1 0 472.590 1.244 50 0 JDAARO Cn1c2nc(NCC[NH+](C)C)n(C[C@@H](O)COc3ccc(Cl)cc3Cl)c2c(=O)n(C)c1=O ZINC000010386215 555704444 /nfs/dbraw/zinc/70/44/44/555704444.db2.gz DYYLYGJFOHUVBM-CYBMUJFWSA-N 1 0 485.372 1.154 50 0 JDAARO CN(CC(=O)NCCN1CC[NH+](Cc2ccccc2)CC1)S(=O)(=O)c1cccc2nsnc21 ZINC000020235826 555728805 /nfs/dbraw/zinc/72/88/05/555728805.db2.gz ONTUMTYIJCUHLN-UHFFFAOYSA-N 1 0 488.639 1.246 50 0 JDAARO CCOc1ccc(S(=O)(=O)NCCC(=O)NCC2([NH+]3CCOCC3)CCCCC2)cc1 ZINC000014246660 555750041 /nfs/dbraw/zinc/75/00/41/555750041.db2.gz RVILFCNRWYFOGY-UHFFFAOYSA-N 1 0 453.605 1.905 50 0 JDAARO COc1ccc(CC(=O)NCCC[N@@H+]2CCCC[C@@H]2C)cc1S(=O)(=O)N1CCOCC1 ZINC000014247808 555751307 /nfs/dbraw/zinc/75/13/07/555751307.db2.gz KTVBDWQRUIJGFJ-SFHVURJKSA-N 1 0 453.605 1.639 50 0 JDAARO CCC[NH+]1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)CC1 ZINC000020326957 555773213 /nfs/dbraw/zinc/77/32/13/555773213.db2.gz WHZXNFUMEFJASA-MRXNPFEDSA-N 1 0 450.561 1.086 50 0 JDAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)Cc1ccc(OC)cc1)CC2 ZINC000014531413 555818647 /nfs/dbraw/zinc/81/86/47/555818647.db2.gz GAUUEZOEVNXSBB-FQEVSTJZSA-N 1 0 483.613 1.880 50 0 JDAARO CCC[NH+]1CCC(N2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2cccs2)CC1 ZINC000011838496 555831918 /nfs/dbraw/zinc/83/19/18/555831918.db2.gz RHCNJDFVMDBERX-XLIONFOSSA-N 1 0 460.604 1.932 50 0 JDAARO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@H]([NH2+]CCc1ccc(S(N)(=O)=O)cc1)C2 ZINC000014543407 555834290 /nfs/dbraw/zinc/83/42/90/555834290.db2.gz VNUDBIKXVFZQQN-NRFANRHFSA-N 1 0 493.633 1.956 50 0 JDAARO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H]([NH2+]CCc1ccc(S(N)(=O)=O)cc1)C2 ZINC000014543409 555834340 /nfs/dbraw/zinc/83/43/40/555834340.db2.gz VNUDBIKXVFZQQN-OAQYLSRUSA-N 1 0 493.633 1.956 50 0 JDAARO C=C1C(N2CCC(C(=O)NCCN3CC[NH+](C)CC3)CC2)=NS(=O)(=O)C1c1ccc(C)c(C)c1 ZINC000020597898 555839821 /nfs/dbraw/zinc/83/98/21/555839821.db2.gz ODDLCJYDGFWTLA-UHFFFAOYSA-N 1 0 487.670 1.852 50 0 JDAARO COc1ccc(OC)c(C(=O)N2CCc3nnc([C@@H](CC(C)C)NC(=O)C[NH+](C)C)n3CC2)c1 ZINC000014998987 555843355 /nfs/dbraw/zinc/84/33/55/555843355.db2.gz PNFYBXSTMYDPNT-LJQANCHMSA-N 1 0 472.590 1.759 50 0 JDAARO C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000015032153 555865369 /nfs/dbraw/zinc/86/53/69/555865369.db2.gz NHZKHQFDSLIXII-SFHVURJKSA-N 1 0 472.611 1.410 50 0 JDAARO C[NH+](C)CCN1C(=O)C[C@](CC(=O)N2CCN(c3ccccn3)CC2)(c2cccc(F)c2)C1=O ZINC000011975520 555875573 /nfs/dbraw/zinc/87/55/73/555875573.db2.gz IMHRVTRZBSJZPT-RUZDIDTESA-N 1 0 467.545 1.518 50 0 JDAARO CCN(CC)C(=O)[C@H]1CCCN(C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(CC[NH+](C)C)C2=O)C1 ZINC000012036991 555890047 /nfs/dbraw/zinc/89/00/47/555890047.db2.gz SVFUHFORBMCAKJ-AFMDSPMNSA-N 1 0 488.604 1.881 50 0 JDAARO CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+]C[C@H]4COCCO4)CC3)cc2)CC1 ZINC000012041131 555893713 /nfs/dbraw/zinc/89/37/13/555893713.db2.gz NDQPLKIHADUFFP-QFIPXVFZSA-N 1 0 460.575 1.575 50 0 JDAARO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)NCC[NH+](C)C)c1)N(C)CC3)OCO2 ZINC000015415431 555907335 /nfs/dbraw/zinc/90/73/35/555907335.db2.gz VEZYNSDLHDYLRQ-HXUWFJFHSA-N 1 0 479.541 1.268 50 0 biogenic JDAARO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2ccc(OCCO)cc2)CC3)o1 ZINC000012150039 555922114 /nfs/dbraw/zinc/92/21/14/555922114.db2.gz WKEBOJUMOAWNTF-UHFFFAOYSA-N 1 0 455.515 1.377 50 0 JDAARO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccc(C)cc2)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022408389 555929973 /nfs/dbraw/zinc/92/99/73/555929973.db2.gz RDVBJVRRZUXBFT-UHFFFAOYSA-N 1 0 464.570 1.845 50 0 JDAARO CC(C)CCNC(=O)[C@@]1(C)Cn2nc(C(=O)NCCC[NH+]3CCCCCC3)cc2C(=O)N1C ZINC000015723759 555958789 /nfs/dbraw/zinc/95/87/89/555958789.db2.gz AOZXUQPVGFLMRX-XMMPIXPASA-N 1 0 460.623 1.886 50 0 JDAARO O=C(NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1cnc2sc(N3CCCC3)nn2c1=O ZINC000015732785 555976934 /nfs/dbraw/zinc/97/69/34/555976934.db2.gz QXSSWEUFNQGYSY-UHFFFAOYSA-N 1 0 485.589 1.832 50 0 JDAARO O=C([C@H]1COc2cc(S(=O)(=O)N3CCC([NH+]4CCCCC4)CC3)ccc2O1)N1CCOCC1 ZINC000015733734 555979093 /nfs/dbraw/zinc/97/90/93/555979093.db2.gz YGLHZPMWBOITFG-JOCHJYFZSA-N 1 0 479.599 1.324 50 0 JDAARO O=C(CN1CCN(CC(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)CC1)Nc1ccc(F)cc1 ZINC000022934175 555986586 /nfs/dbraw/zinc/98/65/86/555986586.db2.gz MOFIHLXJDJXPIY-QHCPKHFHSA-N 1 0 453.562 1.773 50 0 JDAARO C[NH+]1CCN(CCNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCCC4)ccc32)CC1 ZINC000022937035 555989764 /nfs/dbraw/zinc/98/97/64/555989764.db2.gz URPSTZCBMKKRHD-UHFFFAOYSA-N 1 0 461.632 1.570 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)NCCCN1CC[NH+](CC)CC1)N2C(C)=O ZINC000022937778 555990690 /nfs/dbraw/zinc/99/06/90/555990690.db2.gz ORFPBARWSDEKQZ-HSZRJFAPSA-N 1 0 493.674 1.139 50 0 JDAARO CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCCN4CC[NH+](CC)CC4)CC3)ccc21 ZINC000022937905 555991090 /nfs/dbraw/zinc/99/10/90/555991090.db2.gz JVZXBDWDIBGKMS-UHFFFAOYSA-N 1 0 475.659 1.816 50 0 JDAARO CCC[NH+]1CCN(C(=O)[C@H]2Cc3cc(S(=O)(=O)N(CC)CC)ccc3N2C(C)=O)CC1 ZINC000015775915 555995291 /nfs/dbraw/zinc/99/52/91/555995291.db2.gz NSCISPZBZNHOTN-OAQYLSRUSA-N 1 0 450.605 1.549 50 0 JDAARO COC(=O)c1c(OCCN2CCCC2=O)cc(=O)n2c1CC[N@H+](Cc1cccc3nccnc13)CC2 ZINC000023129858 556018834 /nfs/dbraw/zinc/01/88/34/556018834.db2.gz SQIWVSYVXMHNFB-UHFFFAOYSA-N 1 0 491.548 1.638 50 0 JDAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C ZINC000012556666 556043200 /nfs/dbraw/zinc/04/32/00/556043200.db2.gz VUICGMKPSIHIEH-LJQANCHMSA-N 1 0 491.658 1.908 50 0 JDAARO CC[N@@H+]1CCC[C@@H]1CN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(C)cc1C ZINC000015868946 556047551 /nfs/dbraw/zinc/04/75/51/556047551.db2.gz XNWBFBHSZVQGPN-HXUWFJFHSA-N 1 0 472.677 1.013 50 0 JDAARO Cc1ccc(S(=O)(=O)N(CC[N@H+]2CCCC[C@@H]2C)CCS(=O)(=O)N2CCNCC2)c(C)c1 ZINC000015869006 556048107 /nfs/dbraw/zinc/04/81/07/556048107.db2.gz KMYAXCQUKNOBRP-NRFANRHFSA-N 1 0 486.704 1.404 50 0 JDAARO CCC[NH+]1CCN(C(=O)CCc2nnc3ccc(N4CCN(c5cccc(OC)c5)CC4)nn32)CC1 ZINC000015943331 556078511 /nfs/dbraw/zinc/07/85/11/556078511.db2.gz XDNXAAILVXNKAF-UHFFFAOYSA-N 1 0 492.628 1.946 50 0 JDAARO Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3([NH+]4CCOCC4)CCCCC3)CC2)cc1 ZINC000023702870 556084172 /nfs/dbraw/zinc/08/41/72/556084172.db2.gz KSIQMMIVMJGREP-UHFFFAOYSA-N 1 0 478.659 1.453 50 0 JDAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1 ZINC000023718538 556085305 /nfs/dbraw/zinc/08/53/05/556085305.db2.gz QNHLQWZXQCMKRZ-QHCPKHFHSA-N 1 0 492.686 1.345 50 0 JDAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21 ZINC000015956656 556088389 /nfs/dbraw/zinc/08/83/89/556088389.db2.gz MARVFLGYQKGNLD-FAODYONGSA-N 1 0 452.898 1.526 50 0 biogenic JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3ccc(C)c(C)c3NC2=O)cc1 ZINC000015957673 556089529 /nfs/dbraw/zinc/08/95/29/556089529.db2.gz RQIONDPFZNNKIT-PTNLABRWSA-N 1 0 476.533 1.498 50 0 biogenic JDAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@@]21c2cccc(C)c2NC1=O ZINC000015958579 556090246 /nfs/dbraw/zinc/09/02/46/556090246.db2.gz CKTMFWXZDIHQKN-OIBPMIBVSA-N 1 0 462.506 1.190 50 0 biogenic JDAARO CCc1cccc2c1NC(=O)[C@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3OC)C(=O)[C@H]21 ZINC000015958714 556090307 /nfs/dbraw/zinc/09/03/07/556090307.db2.gz GDAJVUCTUJRBDJ-LIYOMKHYSA-N 1 0 476.533 1.444 50 0 biogenic JDAARO CCc1ccc2c(c1)[C@@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000015967531 556093781 /nfs/dbraw/zinc/09/37/81/556093781.db2.gz HPIKHOPINITKBX-OQGNEYSTSA-N 1 0 490.516 1.164 50 0 biogenic JDAARO NC(=O)CC[C@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015968411 556094588 /nfs/dbraw/zinc/09/45/88/556094588.db2.gz WQDKDQHVIDKJEX-BKJGLDIHSA-N 1 0 466.925 1.569 50 0 biogenic JDAARO NC(=O)CC[C@H]1[NH2+][C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015969098 556094899 /nfs/dbraw/zinc/09/48/99/556094899.db2.gz RMSPDMFROXPINE-ZHNFZGJGSA-N 1 0 466.925 1.569 50 0 biogenic JDAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000015968832 556095016 /nfs/dbraw/zinc/09/50/16/556095016.db2.gz YTJJPPCYLZMJBK-GGMMCWFTSA-N 1 0 496.907 1.255 50 0 biogenic JDAARO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015969928 556095954 /nfs/dbraw/zinc/09/59/54/556095954.db2.gz JLRMLSBSAUWVEO-DOWOIAEBSA-N 1 0 460.534 1.532 50 0 biogenic JDAARO NC(=O)c1nn(CC(=O)N2CC[NH+](Cc3cccc4ccccc43)CC2)c(=O)c2ccccc21 ZINC000023908491 556100386 /nfs/dbraw/zinc/10/03/86/556100386.db2.gz FDSZVYDXGZLELP-UHFFFAOYSA-N 1 0 455.518 1.993 50 0 JDAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]31)C(=O)N2 ZINC000016012504 556111249 /nfs/dbraw/zinc/11/12/49/556111249.db2.gz JHQOTBFVEWXQPS-XITLKHQFSA-N 1 0 458.946 1.967 50 0 JDAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]31)C(=O)N2 ZINC000016012507 556111375 /nfs/dbraw/zinc/11/13/75/556111375.db2.gz JHQOTBFVEWXQPS-VGHKVXAASA-N 1 0 458.946 1.967 50 0 JDAARO Cc1cccc2c1NC(=O)[C@@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000016021176 556113263 /nfs/dbraw/zinc/11/32/63/556113263.db2.gz KLSMYDRATAATNY-NARGUJOISA-N 1 0 466.925 1.835 50 0 JDAARO Cc1cccc2c1NC(=O)[C@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000016021181 556113762 /nfs/dbraw/zinc/11/37/62/556113762.db2.gz KLSMYDRATAATNY-BKJGLDIHSA-N 1 0 466.925 1.835 50 0 JDAARO NC(=O)CC[C@H]1[NH2+][C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000016021328 556113771 /nfs/dbraw/zinc/11/37/71/556113771.db2.gz HORZZVNURILUKR-ZHNFZGJGSA-N 1 0 450.470 1.054 50 0 JDAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)cc1)[NH2+][C@]21C(=O)Nc2ccc(Cl)cc21 ZINC000016022179 556114657 /nfs/dbraw/zinc/11/46/57/556114657.db2.gz WUTDGAAKTSBXDV-YWNPBTLJSA-N 1 0 455.898 1.655 50 0 JDAARO CCc1cccc2c1NC(=O)[C@@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000016032915 556117028 /nfs/dbraw/zinc/11/70/28/556117028.db2.gz KFXHRMAUVDSABR-DOWOIAEBSA-N 1 0 460.534 1.478 50 0 biogenic JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3cccc(C)c3NC2=O)cc1 ZINC000016033039 556117380 /nfs/dbraw/zinc/11/73/80/556117380.db2.gz JRIUJIJAVODGTL-UJAPCULTSA-N 1 0 462.506 1.190 50 0 biogenic JDAARO O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012934018 556149943 /nfs/dbraw/zinc/14/99/43/556149943.db2.gz RYAMFLXQTVYPNJ-HSZRJFAPSA-N 1 0 456.612 1.525 50 0 JDAARO CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)cc1 ZINC000012981213 556174338 /nfs/dbraw/zinc/17/43/38/556174338.db2.gz FROUJSPQXASIBA-UHFFFAOYSA-N 1 0 460.560 1.099 50 0 JDAARO O=C(CN1CCN(C(=O)C[N@@H+]2CCC[C@H](c3nc4ccccc4s3)C2)CC1)N1CCOCC1 ZINC000012985708 556179342 /nfs/dbraw/zinc/17/93/42/556179342.db2.gz SCMMSIWFAKYWIP-IBGZPJMESA-N 1 0 471.627 1.479 50 0 JDAARO COc1ccc(C(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc1OC ZINC000025107813 556179718 /nfs/dbraw/zinc/17/97/18/556179718.db2.gz MLZIFJLNQNNIPT-GOSISDBHSA-N 1 0 487.626 1.942 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc([C@@H](C)[NH2+]CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 ZINC000013000024 556192814 /nfs/dbraw/zinc/19/28/14/556192814.db2.gz QTCZIXGXKBHEKP-WCCYLALTSA-N 1 0 493.630 1.900 50 0 JDAARO COc1cc(C)c(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)cc(C)[nH+]3)CC2)cc1C ZINC000017010343 556200054 /nfs/dbraw/zinc/20/00/54/556200054.db2.gz UZEBYIOUISCYTC-UHFFFAOYSA-N 1 0 461.588 1.758 50 0 JDAARO COc1cc(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)cc(C)[nH+]3)CC2)c(C)cc1C ZINC000017010311 556200162 /nfs/dbraw/zinc/20/01/62/556200162.db2.gz SXOFWSWYQXMJML-UHFFFAOYSA-N 1 0 461.588 1.758 50 0 JDAARO Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)[nH+]1 ZINC000017012877 556203112 /nfs/dbraw/zinc/20/31/12/556203112.db2.gz NGXZDQZFUCTZNL-UHFFFAOYSA-N 1 0 450.996 1.701 50 0 JDAARO COc1ccc(CCN2C(=O)NC(=O)[C@@]3(Cc4ccccc4N4CC[N@H+](C)C[C@@H]43)C2=O)cc1OC ZINC000017015727 556204595 /nfs/dbraw/zinc/20/45/95/556204595.db2.gz OBSBAIOQIIZYQT-GJZUVCINSA-N 1 0 478.549 1.892 50 0 JDAARO COCCN(C(=O)C[NH2+][C@H](C)c1ccc(Cl)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000013039945 556241974 /nfs/dbraw/zinc/24/19/74/556241974.db2.gz HAAVZGDKRILIEK-CQSZACIVSA-N 1 0 451.955 1.758 50 0 JDAARO COCCN(C(=O)C[NH2+][C@H](C)c1cccc(Cl)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000013056865 556251645 /nfs/dbraw/zinc/25/16/45/556251645.db2.gz PKDFHDUDMBYXIM-CQSZACIVSA-N 1 0 451.955 1.758 50 0 JDAARO COCCN(C(=O)C[N@H+](C)Cc1ccccc1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000013058555 556253947 /nfs/dbraw/zinc/25/39/47/556253947.db2.gz UPWODLVGZVIWIU-UHFFFAOYSA-N 1 0 465.554 1.587 50 0 JDAARO O=C(NCCCN1CCOCC1)[C@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 ZINC000026690432 556259859 /nfs/dbraw/zinc/25/98/59/556259859.db2.gz HUGRUTFDHAQGMM-QTZVNIFKSA-N 1 0 464.566 1.331 50 0 JDAARO NS(=O)(=O)c1ccc(CC[NH2+][C@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1 ZINC000018250373 556316271 /nfs/dbraw/zinc/31/62/71/556316271.db2.gz HNWTTZMCDHWPOV-INIZCTEOSA-N 1 0 499.330 1.403 50 0 JDAARO O=C(CN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000013120103 556332604 /nfs/dbraw/zinc/33/26/04/556332604.db2.gz LDHVUBAYBAGUHO-UHFFFAOYSA-N 1 0 499.077 1.798 50 0 JDAARO CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@H]([NH2+]CC1(N3CCOCC3)CCCC1)C2 ZINC000019810459 556381364 /nfs/dbraw/zinc/38/13/64/556381364.db2.gz YNEWXNXRKRUUIA-FQEVSTJZSA-N 1 0 459.635 1.857 50 0 JDAARO COc1ccc(N2C(=O)CCC2=O)cc1S(=O)(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000019821110 556391462 /nfs/dbraw/zinc/39/14/62/556391462.db2.gz ADUSVNRNRUJOGW-UHFFFAOYSA-N 1 0 458.540 1.901 50 0 JDAARO COc1ccccc1[C@H](CNC(=O)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1)[NH+]1CCCC1 ZINC000032841475 556507998 /nfs/dbraw/zinc/50/79/98/556507998.db2.gz KZMSCDRPZXGOGY-FQEVSTJZSA-N 1 0 462.572 1.611 50 0 JDAARO CC[NH+]1CCN(c2ccc(NC(=O)CSc3nnc(CCC(N)=O)n3C3CC3)cc2)CC1 ZINC000032905064 556530470 /nfs/dbraw/zinc/53/04/70/556530470.db2.gz DFMWPDYURPFCDL-UHFFFAOYSA-N 1 0 457.604 1.904 50 0 JDAARO CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@]4(C[NH+]5CCC4CC5)C3=O)CC2)cc1 ZINC000032916199 556540258 /nfs/dbraw/zinc/54/02/58/556540258.db2.gz ZIYPYVDXFSDIHU-DEOSSOPVSA-N 1 0 489.642 1.264 50 0 JDAARO CCC[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)CC2)CC1 ZINC000032958605 556573026 /nfs/dbraw/zinc/57/30/26/556573026.db2.gz OOOHOXRFHKPHOM-UHFFFAOYSA-N 1 0 464.588 1.281 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCC[NH+]3CCCC3)CC1)O[C@@H](C)C(=O)N2 ZINC000032959058 556575290 /nfs/dbraw/zinc/57/52/90/556575290.db2.gz KCCDNGXZIFSFKG-KRWDZBQOSA-N 1 0 478.615 1.717 50 0 JDAARO CCCC[N@H+](CC)CCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21 ZINC000008598056 562944976 /nfs/dbraw/zinc/94/49/76/562944976.db2.gz RNKGBLLZSQETLR-UHFFFAOYSA-N 1 0 466.604 1.435 50 0 JDAARO COc1ccccc1N1CCN([C@@H](CNC(=O)C(=O)NCCC[NH+](C)C)c2cccnc2)CC1 ZINC000056896191 563206183 /nfs/dbraw/zinc/20/61/83/563206183.db2.gz SKXVNCRSOXNOAD-QFIPXVFZSA-N 1 0 468.602 1.138 50 0 JDAARO Cc1nnc(SCCn2c(N3CC[NH+](Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)s1 ZINC000056992070 563206392 /nfs/dbraw/zinc/20/63/92/563206392.db2.gz NSRZXOGFWRDAQD-UHFFFAOYSA-N 1 0 498.638 1.698 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)n1CC[NH+]1CCN(c2cc(Cl)ccc2C)CC1 ZINC000008706145 569594319 /nfs/dbraw/zinc/59/43/19/569594319.db2.gz XAUBULVDFDRNFI-UHFFFAOYSA-N 1 0 469.977 1.779 50 0 JDAARO COc1ccc([C@H](CNC(=O)c2cc(S(N)(=O)=O)ccc2N2CCOCC2)[NH+]2CCCC2)cc1 ZINC000008706841 569594496 /nfs/dbraw/zinc/59/44/96/569594496.db2.gz JQPNJHQCIVZIEN-QHCPKHFHSA-N 1 0 488.610 1.746 50 0 JDAARO C[C@H]([NH2+]CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cccs1 ZINC000008710534 569595828 /nfs/dbraw/zinc/59/58/28/569595828.db2.gz NMZKTDOFYWWPTB-KRWDZBQOSA-N 1 0 494.639 1.895 50 0 JDAARO Cc1c(C)n2c3c(nc2n1CC[NH+]1CCN(c2ccccc2F)CC1)n(C)c(=O)n(C)c3=O ZINC000008724577 569599773 /nfs/dbraw/zinc/59/97/73/569599773.db2.gz CTXLZWPMXUPVQF-UHFFFAOYSA-N 1 0 453.522 1.265 50 0 JDAARO CCc1ccc([C@H]2NC(=O)N=C(CN3CCC(C(N)=O)([NH+]4CCCCC4)CC3)C2C(=O)OC)cc1 ZINC000057415181 569600637 /nfs/dbraw/zinc/60/06/37/569600637.db2.gz JRZYICUGGKKURK-JOCHJYFZSA-N 1 0 483.613 1.836 50 0 JDAARO CCOC(=O)c1ccc(NC(=O)[C@H]2C[C@H](CC(N)=O)[NH2+][C@@]23c2cc(C)ccc2NC3=O)cc1 ZINC000059487387 569605245 /nfs/dbraw/zinc/60/52/45/569605245.db2.gz SWOMZIXPSLMSBL-OSWMTFESSA-N 1 0 450.495 1.811 50 0 biogenic JDAARO C[NH+]1CCN(CCCNC(=O)CSCc2nnc(C(=O)Nc3cccc(F)c3)s2)CC1 ZINC000032987277 569609403 /nfs/dbraw/zinc/60/94/03/569609403.db2.gz OCVQBEZEMULKNY-UHFFFAOYSA-N 1 0 466.608 1.916 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)COCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1 ZINC000032987560 569609585 /nfs/dbraw/zinc/60/95/85/569609585.db2.gz BQXWARMYCQNGQJ-UHFFFAOYSA-N 1 0 466.995 1.714 50 0 JDAARO CCN(CC[NH+](C)C)C(=O)c1ccc(N2CC[NH2+]CC2)c([N-]S(=O)(=O)c2cccs2)c1 ZINC000063627658 569615671 /nfs/dbraw/zinc/61/56/71/569615671.db2.gz GXLQQDUHQITCRA-UHFFFAOYSA-N 1 0 465.645 1.982 50 0 JDAARO Cn1nc(C(=O)N2CCCCC2)c2c1CCN(C(=O)CCC(=O)NCC[NH+]1CCCCCC1)C2 ZINC000064565522 569618899 /nfs/dbraw/zinc/61/88/99/569618899.db2.gz XYJSJHOQPRQEJW-UHFFFAOYSA-N 1 0 472.634 1.703 50 0 JDAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCCC3)nn2C)C1 ZINC000064565466 569618966 /nfs/dbraw/zinc/61/89/66/569618966.db2.gz DCVIMCCSNGRJJU-IBGZPJMESA-N 1 0 472.634 1.702 50 0 JDAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCCC3)nn2C)C1 ZINC000064565470 569618986 /nfs/dbraw/zinc/61/89/86/569618986.db2.gz TWOMIUHAMYKJML-GOSISDBHSA-N 1 0 458.607 1.312 50 0 JDAARO Cn1nc(C(=O)Nc2ccccc2)c2c1CCN(C(=O)CCC(=O)NCC[NH+]1CCCCC1)C2 ZINC000064565628 569619052 /nfs/dbraw/zinc/61/90/52/569619052.db2.gz UKMJDCFANLIUET-UHFFFAOYSA-N 1 0 466.586 1.939 50 0 JDAARO Cc1ccc(NC(=O)c2nnc(C(=O)N3CCC(C(=O)NCCN4CC[NH+](C)CC4)CC3)s2)cc1 ZINC000033024545 569620006 /nfs/dbraw/zinc/62/00/06/569620006.db2.gz CPHHOOFCHGQXJW-UHFFFAOYSA-N 1 0 499.641 1.315 50 0 JDAARO CC[NH+]1CCN(c2ccc(N3CCC[C@@H](C(=O)NCc4ccc5c(c4)OCO5)C3)nn2)CC1 ZINC000033261548 569621925 /nfs/dbraw/zinc/62/19/25/569621925.db2.gz REZITQYLSZEBOL-LJQANCHMSA-N 1 0 452.559 1.880 50 0 JDAARO COc1cc(C)c(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc(C)[nH+]3)CC2)cc1C ZINC000033318429 569623167 /nfs/dbraw/zinc/62/31/67/569623167.db2.gz JLDAUOFNPGEQKS-UHFFFAOYSA-N 1 0 461.588 1.758 50 0 JDAARO 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COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]([C@H](C)O)N[C@@]32C(=O)Nc3ccc(F)cc32)cc1OC ZINC000105351259 569852835 /nfs/dbraw/zinc/85/28/35/569852835.db2.gz FTFKQTHVMIFSQO-PXLNBCAGSA-N 1 0 483.496 1.187 50 0 JDAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@H]([C@H](C)O)N[C@@]21C(=O)Nc2c1ccc(Cl)c2C ZINC000105347403 569852874 /nfs/dbraw/zinc/85/28/74/569852874.db2.gz NIYWENHKSUWDEC-KXDKRWLWSA-N 1 0 469.925 1.958 50 0 JDAARO COc1ccc(CC(=O)N2CCC[C@@H]2C[N@H+]2C[C@@H](C)O[C@@H](C)C2)cc1S(=O)(=O)N1CCOCC1 ZINC000109048677 569860505 /nfs/dbraw/zinc/86/05/05/569860505.db2.gz VVPXXHAHNCMDPW-SVFBPWRDSA-N 1 0 495.642 1.359 50 0 JDAARO COCCN(C[C@@H]1CN(C[C@@H](O)COc2ccc(F)cc2)CCO1)C(=O)Cc1ccccc1 ZINC000169678824 569869337 /nfs/dbraw/zinc/86/93/37/569869337.db2.gz XOYCGOBCYONXEU-VWNXMTODSA-N 1 0 460.546 1.984 50 0 JDAARO CC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCC[NH+](C)C)C3)c(C)cc2NC1=O ZINC000169683901 569871191 /nfs/dbraw/zinc/87/11/91/569871191.db2.gz CBFCSJKHXAYJQT-WBVHZDCISA-N 1 0 452.577 1.183 50 0 JDAARO CCC[NH+]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@@H](C)O4)C2)CC1 ZINC000169683604 569871107 /nfs/dbraw/zinc/87/11/07/569871107.db2.gz WEZMMXZHSVSDPA-MSOLQXFVSA-N 1 0 478.615 1.669 50 0 JDAARO CC[C@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCC[NH+](C)C)C3)c(C)cc2NC1=O ZINC000169683902 569871197 /nfs/dbraw/zinc/87/11/97/569871197.db2.gz CBFCSJKHXAYJQT-NVXWUHKLSA-N 1 0 452.577 1.183 50 0 JDAARO CC[C@]12C=CC[N@@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000169762663 569872373 /nfs/dbraw/zinc/87/23/73/569872373.db2.gz CXBGOBGJHGGWIE-XUNDTRFRSA-N 1 0 456.539 1.641 50 0 biogenic JDAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(N)=O)[NH2+][C@@]23c2cc(C)cc(C)c2NC3=O)c1 ZINC000229665694 570040985 /nfs/dbraw/zinc/04/09/85/570040985.db2.gz NCKZGICWWDVGEJ-NPALWHDTSA-N 1 0 452.511 1.960 50 0 JDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H]([C@@H](C)O)N[C@@]32C(=O)Nc3ccc(F)cc32)cc1OC ZINC000229890938 570041794 /nfs/dbraw/zinc/04/17/94/570041794.db2.gz FTFKQTHVMIFSQO-RMLZHUDVSA-N 1 0 483.496 1.187 50 0 JDAARO C[C@H](CCNC(=O)CN1c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC[C@H]2C1=O)[NH+]1CCCC1 ZINC000230081511 570044548 /nfs/dbraw/zinc/04/45/48/570044548.db2.gz DXYYLQWRJCQNSR-NQIIRXRSSA-N 1 0 491.658 1.633 50 0 JDAARO CCC[C@@H]1C[C@H](C(=O)N[C@]2([C@H](C)OC(C)=O)O[C@H](SC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)[N@H+](C)C1 ZINC000239038373 570048546 /nfs/dbraw/zinc/04/85/46/570048546.db2.gz DARVXQDVSMWTSV-HYGIYCKISA-N 1 0 560.666 1.385 50 0 biogenic JDAARO C[NH2+]C[C@H](O)[C@H](O)[C@H](O)[C@@H](O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000239030594 570048593 /nfs/dbraw/zinc/04/85/93/570048593.db2.gz CCXXHIOAOJVUHK-YHDSQAASSA-N 1 0 455.592 1.126 50 0 JDAARO CC[C@]12C=CC[N@@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000239287504 570050106 /nfs/dbraw/zinc/05/01/06/570050106.db2.gz CXBGOBGJHGGWIE-REYCXTQBSA-N 1 0 456.539 1.641 50 0 JDAARO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]12 ZINC000245253879 570059582 /nfs/dbraw/zinc/05/95/82/570059582.db2.gz IIMWOQANWNZMRW-ZSTWQFLISA-N 1 0 467.909 1.934 50 0 JDAARO COc1ccc(N2C(=O)N[C@@H](CC(=O)N3CC[NH+](CCn4c(C)ccc4C)CC3)C2=O)cc1 ZINC000252490227 570081954 /nfs/dbraw/zinc/08/19/54/570081954.db2.gz KMRNXTQZWBQOHT-NRFANRHFSA-N 1 0 453.543 1.977 50 0 JDAARO Cc1ccsc1CC1(C[N@H+]2C[C@H]3C[C@H](Cn4c(=O)cccc43)C2)C(=O)N(C)C(=O)N(C)C1=O ZINC000263586514 570171713 /nfs/dbraw/zinc/17/17/13/570171713.db2.gz VDRWUKBGVSLWJU-DLBZAZTESA-N 1 0 468.579 1.917 50 0 JDAARO COc1cccc([C@@]2(CC(=O)N3CCN(c4ccccn4)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000299760426 570174567 /nfs/dbraw/zinc/17/45/67/570174567.db2.gz HLNYMHPVNXILHH-AREMUKBSSA-N 1 0 479.581 1.387 50 0 JDAARO CC[NH+](CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O ZINC000002494417 194161723 /nfs/dbraw/zinc/16/17/23/194161723.db2.gz PDNQNMYMNWBAAJ-UHFFFAOYSA-N 1 0 483.660 1.645 50 0 JDAARO O=C(Cn1c(=O)[nH]c2ccccc2c1=O)NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000002951934 194177949 /nfs/dbraw/zinc/17/79/49/194177949.db2.gz BHMNTDMWUDZHBU-UHFFFAOYSA-N 1 0 455.946 1.672 50 0 JDAARO COC(=O)/C=C/C(=O)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000003995756 194368477 /nfs/dbraw/zinc/36/84/77/194368477.db2.gz PQKHESYTSKMWFP-WZJCLRDWSA-N 1 0 454.523 1.170 50 0 in-vivo JDAARO CC(C)[N@H+](CCCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)Cc1ccccc1 ZINC000004076592 194374887 /nfs/dbraw/zinc/37/48/87/194374887.db2.gz ZPXWLHCAIGIEHT-UHFFFAOYSA-N 1 0 466.648 1.692 50 0 JDAARO COc1ccc([C@H](C(=O)NC2CCCC2)N(CC[NH+](C)C)C(=O)c2snc(C(N)=O)c2N)cc1 ZINC000004375128 194388667 /nfs/dbraw/zinc/38/86/67/194388667.db2.gz VWOBOADXOBQEQY-LJQANCHMSA-N 1 0 488.614 1.637 50 0 JDAARO CC[NH+](CC)CCCNC(=O)Cn1nc(N2CCN(c3ccccc3OC)CC2)ccc1=O ZINC000008600094 194466556 /nfs/dbraw/zinc/46/65/56/194466556.db2.gz FKHSBUVEEBBQDC-UHFFFAOYSA-N 1 0 456.591 1.427 50 0 JDAARO CC[NH+](CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2c1=O ZINC000009935787 195027729 /nfs/dbraw/zinc/02/77/29/195027729.db2.gz BXQOBAYDBAVFPU-HZPDHXFCSA-N 1 0 497.687 1.891 50 0 JDAARO C[NH+]1CCN(c2ccc(C(F)(F)F)cc2NC(=O)C2=CN3CCS(=O)(=O)N=C3C=C2)CC1 ZINC000012639348 195069747 /nfs/dbraw/zinc/06/97/47/195069747.db2.gz ZAQGSPTUNUGEOG-UHFFFAOYSA-N 1 0 469.489 1.893 50 0 JDAARO O=C(C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000012772235 195118392 /nfs/dbraw/zinc/11/83/92/195118392.db2.gz IDDMJRQXPGTZEK-UHFFFAOYSA-N 1 0 486.594 1.992 50 0 JDAARO O=C(CN1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000012774260 195119552 /nfs/dbraw/zinc/11/95/52/195119552.db2.gz YXGSNCUXQWFWMC-VWLOTQADSA-N 1 0 478.593 1.751 50 0 JDAARO CC[NH+](CC)Cc1ccc(CNC(=O)CNC(=O)CNS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000012788125 195129671 /nfs/dbraw/zinc/12/96/71/195129671.db2.gz QKUUMFXXUHQQAC-UHFFFAOYSA-N 1 0 460.600 1.548 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc([C@@H](C)[NH2+]CC(=O)NN2C(=O)NC3(CCCCC3)C2=O)cc1 ZINC000012796043 195135939 /nfs/dbraw/zinc/13/59/39/195135939.db2.gz GGAROODIESUNLX-MRXNPFEDSA-N 1 0 479.603 1.654 50 0 JDAARO COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H]([NH3+])CCSC)CC1 ZINC000012875155 195165634 /nfs/dbraw/zinc/16/56/34/195165634.db2.gz VOGUXYYEECPXQO-YJBOKZPZSA-N 1 0 450.605 1.135 50 0 biogenic JDAARO O=C(CN1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012882658 195169270 /nfs/dbraw/zinc/16/92/70/195169270.db2.gz AEMKCJOUUUNURC-IRUWDQCASA-N 1 0 468.623 1.995 50 0 JDAARO CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCC[NH+](C)C)c(=O)c2cc3c(cc21)OCO3 ZINC000012892455 195173626 /nfs/dbraw/zinc/17/36/26/195173626.db2.gz ISAAZDLJDLAVDS-INIZCTEOSA-N 1 0 462.572 1.279 50 0 biogenic JDAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@]21c2cc(Cl)ccc2NC1=O ZINC000020611008 195184510 /nfs/dbraw/zinc/18/45/10/195184510.db2.gz VEBXYTMHRDGZLW-AYFLJRIOSA-N 1 0 482.924 1.535 50 0 biogenic JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3cc(Cl)ccc3NC2=O)cc1 ZINC000020611118 195184933 /nfs/dbraw/zinc/18/49/33/195184933.db2.gz PPCQBNMKPYVVMJ-QLBZUPSYSA-N 1 0 482.924 1.535 50 0 biogenic JDAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@]21c2cc(C)cc(C)c2NC1=O ZINC000020611747 195185487 /nfs/dbraw/zinc/18/54/87/195185487.db2.gz LMJXVWGYBDCADS-PNOLHXSVSA-N 1 0 476.533 1.498 50 0 biogenic JDAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@]21c2cc(C)cc(C)c2NC1=O ZINC000020611745 195185706 /nfs/dbraw/zinc/18/57/06/195185706.db2.gz LMJXVWGYBDCADS-OQJFVQCTSA-N 1 0 476.533 1.498 50 0 biogenic JDAARO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccccc2)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000020624051 195190599 /nfs/dbraw/zinc/19/05/99/195190599.db2.gz AMKRTJYNFXSCIO-UHFFFAOYSA-N 1 0 450.543 1.537 50 0 JDAARO Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(Cc2ccccc2Cl)CC1 ZINC000020677964 195202985 /nfs/dbraw/zinc/20/29/85/195202985.db2.gz VWMBONGOXRLNCA-UHFFFAOYSA-N 1 0 469.977 1.764 50 0 JDAARO C[NH+]1CCN(CCCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCCCC4)cc32)CC1 ZINC000020683162 195204402 /nfs/dbraw/zinc/20/44/02/195204402.db2.gz WAJJTGGJUGMNET-UHFFFAOYSA-N 1 0 489.642 1.460 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)C[C@@H](C(=O)N2CCc3ccccc32)n2ccnc2)CC1 ZINC000020684184 195204915 /nfs/dbraw/zinc/20/49/15/195204915.db2.gz WBTFSLIYWGFVEM-QHCPKHFHSA-N 1 0 452.603 1.938 50 0 JDAARO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(Cc2ccccc2Cl)CC1 ZINC000020665472 195198372 /nfs/dbraw/zinc/19/83/72/195198372.db2.gz UKPVIBGJBMABPO-UHFFFAOYSA-N 1 0 455.950 1.456 50 0 JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3cccc(C)c3NC2=O)cc1 ZINC000020756370 195215911 /nfs/dbraw/zinc/21/59/11/195215911.db2.gz JRIUJIJAVODGTL-XVIHEJCXSA-N 1 0 462.506 1.190 50 0 biogenic JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3cccc(C)c3NC2=O)cc1 ZINC000020756365 195216069 /nfs/dbraw/zinc/21/60/69/195216069.db2.gz JRIUJIJAVODGTL-NRGSMNHXSA-N 1 0 462.506 1.190 50 0 biogenic JDAARO CCOC(=O)N1CCN(Cc2ccc3c(c2)CN(C(=O)CSc2nncn2C)CCO3)CC1 ZINC000020777967 195224022 /nfs/dbraw/zinc/22/40/22/195224022.db2.gz SCUZAIXWBGZZFT-UHFFFAOYSA-N 1 0 474.587 1.603 50 0 JDAARO CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CC[NH+](C)CC4)nc(C)n3n2)cc1 ZINC000021017907 195267040 /nfs/dbraw/zinc/26/70/40/195267040.db2.gz VSUWTNXBMIDUMA-UHFFFAOYSA-N 1 0 451.575 1.183 50 0 JDAARO CC[NH+](CC)CCCNC(=O)[C@H]1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1C(C)=O ZINC000021022076 195267833 /nfs/dbraw/zinc/26/78/33/195267833.db2.gz CELYRKLWJKCSRF-OAQYLSRUSA-N 1 0 450.605 1.597 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)NCCCN1CC[NH+](C3CCCCC3)CC1)OCC(=O)N2 ZINC000021108511 195277220 /nfs/dbraw/zinc/27/72/20/195277220.db2.gz RJFQRIQROAQCRU-UHFFFAOYSA-N 1 0 450.605 1.945 50 0 JDAARO CCCCN1C(=O)c2cc(C(=O)NCC[NH+]3CCCC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021531065 195309361 /nfs/dbraw/zinc/30/93/61/195309361.db2.gz SYFMKOKOVVHJBV-DEOSSOPVSA-N 1 0 458.607 1.782 50 0 JDAARO C[NH+](C)CCN(CC(=O)OC(C)(C)C)C(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000058331095 195377865 /nfs/dbraw/zinc/37/78/65/195377865.db2.gz BSZHBFNCIBYFJL-SFHVURJKSA-N 1 0 453.605 1.819 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)Cn2nc(C)n3nc(-c4ccc(OC)cc4)cc3c2=O)CC1 ZINC000021807963 195323933 /nfs/dbraw/zinc/32/39/33/195323933.db2.gz DVNSPZJVUNFNHO-UHFFFAOYSA-N 1 0 481.601 1.409 50 0 JDAARO CC1=C(C(=O)NCCC[NH+](CC(C)C)CC(C)C)C2(CCN(S(C)(=O)=O)CC2)OC1=O ZINC000021887588 195325223 /nfs/dbraw/zinc/32/52/23/195325223.db2.gz BAYKHNDEOUZNBN-UHFFFAOYSA-N 1 0 457.637 1.774 50 0 biogenic JDAARO CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCC[N@H+](C)C1CCCCC1 ZINC000021887792 195325455 /nfs/dbraw/zinc/32/54/55/195325455.db2.gz BEVQRXHIXLZZCC-UHFFFAOYSA-N 1 0 455.621 1.815 50 0 biogenic JDAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@@H]1C(=O)NCCC[NH+]1CCCC1 ZINC000021925979 195334114 /nfs/dbraw/zinc/33/41/14/195334114.db2.gz NHADTWCUVCPQCP-JOCHJYFZSA-N 1 0 462.616 1.741 50 0 JDAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)NCCC[NH+]1CCCC1 ZINC000021925985 195334211 /nfs/dbraw/zinc/33/42/11/195334211.db2.gz NHADTWCUVCPQCP-QFIPXVFZSA-N 1 0 462.616 1.741 50 0 JDAARO CCn1ccc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCN4CC[NH+](CC)CC4)C3)ccc21 ZINC000021938106 195337822 /nfs/dbraw/zinc/33/78/22/195337822.db2.gz YXIDSODJHGPGRQ-NRFANRHFSA-N 1 0 475.659 1.816 50 0 JDAARO C[C@@H]1CCCC[C@]12NC(=O)N(CC(=O)Nc1ccc(C[N@@H+]3CCC[C@H](C(N)=O)C3)cc1)C2=O ZINC000058427340 195379346 /nfs/dbraw/zinc/37/93/46/195379346.db2.gz KAFPOWARYRQOOT-YLNUKYHNSA-N 1 0 455.559 1.823 50 0 JDAARO CCOC(=O)C1=C(NC(=O)CSc2nnnn2-c2ccccc2)S[C@@H]2C[N@H+](C)CC[C@H]12 ZINC000058480072 195379885 /nfs/dbraw/zinc/37/98/85/195379885.db2.gz YLHRPANQHFAHMR-LSDHHAIUSA-N 1 0 460.585 1.712 50 0 JDAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)C(=O)NC[C@H](c1cccs1)N1CCOCC1 ZINC000058159753 195368393 /nfs/dbraw/zinc/36/83/93/195368393.db2.gz PKESUFKBFYGHHM-OAQYLSRUSA-N 1 0 471.627 1.937 50 0 JDAARO CN(CC(=O)Nc1ccc(CC[NH+]2CCC(C(N)=O)CC2)cc1)S(=O)(=O)c1ccc(F)cc1 ZINC000058161440 195369146 /nfs/dbraw/zinc/36/91/46/195369146.db2.gz HTIULYPWMWGFBF-UHFFFAOYSA-N 1 0 476.574 1.825 50 0 JDAARO COc1ccccc1N1CCN(CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 ZINC000058164946 195369717 /nfs/dbraw/zinc/36/97/17/195369717.db2.gz IPIZWPYHTFKGJK-UHFFFAOYSA-N 1 0 458.584 1.350 50 0 JDAARO Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)CC2)cc1C ZINC000058186089 195372638 /nfs/dbraw/zinc/37/26/38/195372638.db2.gz QIYNQDRMPKAJRI-HXUWFJFHSA-N 1 0 452.621 1.676 50 0 JDAARO COc1ccc(C(=O)NC[C@@]2([NH+](C)C)CCC[C@@H](C)C2)cc1S(=O)(=O)N1CCOCC1 ZINC000058201575 195373194 /nfs/dbraw/zinc/37/31/94/195373194.db2.gz XXUWSYJGGKMUNQ-VGOFRKELSA-N 1 0 453.605 1.956 50 0 JDAARO COc1ccc([C@H](CN2CC[NH+](C)CC2)NC(=O)CSCC(=O)Nc2cc(C)on2)cc1 ZINC000058200948 195373250 /nfs/dbraw/zinc/37/32/50/195373250.db2.gz IJRJSFHECZHUHJ-IBGZPJMESA-N 1 0 461.588 1.768 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCC[C@@H](C[NH+]3CCC(C)CC3)C2)c1 ZINC000058265271 195375569 /nfs/dbraw/zinc/37/55/69/195375569.db2.gz WHUNURNZGQYTLJ-FQEVSTJZSA-N 1 0 466.648 1.849 50 0 JDAARO Cc1ccc(S(=O)(=O)NC[C@@H]2CCCN(CC(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)C2)cc1 ZINC000058298248 195376289 /nfs/dbraw/zinc/37/62/89/195376289.db2.gz XKNQTAUMAYCPTD-FCHUYYIVSA-N 1 0 480.675 1.458 50 0 JDAARO CCc1ccc(N2CC[NH+](CCCNC(=O)c3cc(S(N)(=O)=O)ccc3OC)CC2)cc1 ZINC000096235342 130001587 /nfs/dbraw/zinc/00/15/87/130001587.db2.gz BKPXYNGUISPACR-UHFFFAOYSA-N 1 0 460.600 1.847 50 0 JDAARO COc1ccc(C(=O)N2[C@@H](C(=O)NCC[NH+](C)C)COC23CCN(C(=O)C(C)C)CC3)cc1 ZINC000096274713 130006503 /nfs/dbraw/zinc/00/65/03/130006503.db2.gz JSIQMEFICKYAHT-HXUWFJFHSA-N 1 0 460.575 1.189 50 0 JDAARO CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033071 519731636 /nfs/dbraw/zinc/73/16/36/519731636.db2.gz WPIHIJJRJPCYPD-UHFFFAOYSA-N 1 0 487.582 1.328 50 0 JDAARO CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2CCC[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000004176751 520388302 /nfs/dbraw/zinc/38/83/02/520388302.db2.gz FUKSROHDWHEPKF-HXUWFJFHSA-N 1 0 489.642 1.819 50 0 JDAARO CC[NH+](CC)CCCNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21 ZINC000008604157 520611395 /nfs/dbraw/zinc/61/13/95/520611395.db2.gz IEIQAUAECDBNSA-UHFFFAOYSA-N 1 0 480.631 1.681 50 0 JDAARO CC[NH+](CC)CCNC(=O)CN1c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC[C@@H]2C1=O ZINC000064966337 520670517 /nfs/dbraw/zinc/67/05/17/520670517.db2.gz RNHHRYLZGIZDQW-LJQANCHMSA-N 1 0 465.620 1.100 50 0 JDAARO CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCC[C@@H](C(=O)N(CC)CC)C3)co2)CC1 ZINC000034677679 520798216 /nfs/dbraw/zinc/79/82/16/520798216.db2.gz RTXAPUBSBYXNDO-WOJBJXKFSA-N 1 0 463.623 1.674 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+](C)C)C(=O)[C@H]1CCCCN21 ZINC000064966487 520810928 /nfs/dbraw/zinc/81/09/28/520810928.db2.gz GQJUMFHHLZPULC-LJQANCHMSA-N 1 0 465.620 1.100 50 0 JDAARO CCOC(=O)N1CCN(c2c(=O)c(=O)c2NCCCN2CC[NH+](C3CCCCC3)CC2)CC1 ZINC000020379247 520962467 /nfs/dbraw/zinc/96/24/67/520962467.db2.gz RYXFJMVHKBZGJM-UHFFFAOYSA-N 1 0 461.607 1.313 50 0 JDAARO CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCC[NH+](C)C)C(=O)CS3)CC1 ZINC000008604471 521032403 /nfs/dbraw/zinc/03/24/03/521032403.db2.gz IRKUUFDZBQLHLG-UHFFFAOYSA-N 1 0 454.618 1.224 50 0 JDAARO CCOC(=O)[C@@H]1CCCN(C(=O)C2CCN(c3ccc(N4CC[NH+](CC)CC4)nn3)CC2)C1 ZINC000033256225 521102563 /nfs/dbraw/zinc/10/25/63/521102563.db2.gz FGVPRLRMXBIMIC-HXUWFJFHSA-N 1 0 458.607 1.637 50 0 JDAARO CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033555 521207823 /nfs/dbraw/zinc/20/78/23/521207823.db2.gz DRXWSSODJNUUNJ-UHFFFAOYSA-N 1 0 474.583 1.768 50 0 JDAARO CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC(C(=O)NCCN3CC[NH+](CC)CC3)CC2)c1C ZINC000046046282 521365390 /nfs/dbraw/zinc/36/53/90/521365390.db2.gz FFNDMJMGTKLMJS-UHFFFAOYSA-N 1 0 489.661 1.733 50 0 JDAARO CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC(C(=O)NCCN3CC[NH+](C)CC3)CC2)c1C ZINC000046046290 521365493 /nfs/dbraw/zinc/36/54/93/521365493.db2.gz UDJFHWFPLDBFNE-UHFFFAOYSA-N 1 0 475.634 1.343 50 0 JDAARO CCOC(=O)c1cc(S(=O)(=O)N(C)CC(=O)N2CC[NH+](C3CCCCC3)CC2)cn1C ZINC000021882144 521445190 /nfs/dbraw/zinc/44/51/90/521445190.db2.gz ARWTZMHZQXLGRS-UHFFFAOYSA-N 1 0 454.593 1.299 50 0 JDAARO CCCn1c(CCC(=O)NCc2ccc(N3CC[NH+](C)CC3)nc2)nc2cc(S(N)(=O)=O)ccc21 ZINC000023318431 521628395 /nfs/dbraw/zinc/62/83/95/521628395.db2.gz BKUHDWMWXSWMIF-UHFFFAOYSA-N 1 0 499.641 1.490 50 0 JDAARO CCCn1c(N)c(C(=O)CN2CCC[N@H+](Cc3ccc(C(F)(F)F)cc3)CC2)c(=O)[nH]c1=O ZINC000022830583 521630861 /nfs/dbraw/zinc/63/08/61/521630861.db2.gz ZCWZHGGOXMCRCN-UHFFFAOYSA-N 1 0 467.492 1.938 50 0 JDAARO CC[N@@H+]1CCC[C@@H]1CN(CCS(=O)(=O)N1CCNCC1)C(=O)CCc1ccc(OC)cc1 ZINC000046140968 521632443 /nfs/dbraw/zinc/63/24/43/521632443.db2.gz IMTATSDEPGLPDU-OAQYLSRUSA-N 1 0 466.648 1.176 50 0 JDAARO CCN1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(C)cc3)c2)CC1 ZINC000033033160 521669627 /nfs/dbraw/zinc/66/96/27/521669627.db2.gz KYPPCYMWLDINFO-UHFFFAOYSA-N 1 0 471.627 1.983 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)C2CCN(C(=O)c3sc4nc[nH]c(=O)c4c3C)CC2)CC1 ZINC000033073479 521680175 /nfs/dbraw/zinc/68/01/75/521680175.db2.gz RWDDFDUDOIFCOZ-UHFFFAOYSA-N 1 0 474.631 1.289 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)c2cc3n(n2)CCCN(Cc2ccc(F)cc2)C3=O)CC1 ZINC000064959680 521681621 /nfs/dbraw/zinc/68/16/21/521681621.db2.gz VILYTZKFHZPTEZ-UHFFFAOYSA-N 1 0 456.566 1.826 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)nnn4C(C)C)C2)CC1 ZINC000033262796 521683098 /nfs/dbraw/zinc/68/30/98/521683098.db2.gz DIWNXTXXIFQXEH-LJQANCHMSA-N 1 0 491.662 1.167 50 0 JDAARO CC[NH+]1CCN(c2ccc(N3CCC[C@@H](C(=O)N4CCN(c5ccccn5)CC4)C3)nn2)CC1 ZINC000033261562 521698303 /nfs/dbraw/zinc/69/83/03/521698303.db2.gz JHVDDVIBGXLIII-OAQYLSRUSA-N 1 0 464.618 1.579 50 0 JDAARO CC[NH+]1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nn2)CC1 ZINC000012276899 521698576 /nfs/dbraw/zinc/69/85/76/521698576.db2.gz SDSCIRLRDCEVJM-UHFFFAOYSA-N 1 0 450.996 1.783 50 0 JDAARO CCCN1C(=O)c2cc(C(=O)NCC[NH+]3CCCCC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021877849 521702673 /nfs/dbraw/zinc/70/26/73/521702673.db2.gz HDSFDHBGMCOKAM-DEOSSOPVSA-N 1 0 458.607 1.782 50 0 JDAARO COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CCN(C(=O)CCc1cccnc1)CC2 ZINC000012456497 521777616 /nfs/dbraw/zinc/77/76/16/521777616.db2.gz FVGQYMNZAINPSR-UHFFFAOYSA-N 1 0 482.581 1.912 50 0 JDAARO CN(C)S(=O)(=O)N(CC(=O)NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1ccccc1 ZINC000033085083 521955913 /nfs/dbraw/zinc/95/59/13/521955913.db2.gz WYCMQUZYIDUDSC-UHFFFAOYSA-N 1 0 477.606 1.767 50 0 JDAARO C[NH+](C)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)cc1)c1cccc(F)c1 ZINC000022682646 522024126 /nfs/dbraw/zinc/02/41/26/522024126.db2.gz SYMHPRGKIXRNCX-QUCCMNQESA-N 1 0 483.587 1.324 50 0 JDAARO C[NH+](C)[C@@H](CNC(=O)c1ccc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)cc1)c1cccc(F)c1 ZINC000022682654 522024459 /nfs/dbraw/zinc/02/44/59/522024459.db2.gz SYMHPRGKIXRNCX-ICSRJNTNSA-N 1 0 483.587 1.324 50 0 JDAARO Cn1c(=O)c(-c2noc(C(=O)NCCC[N@H+](C)C3CCCCC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000035481725 522768882 /nfs/dbraw/zinc/76/88/82/522768882.db2.gz JHCPFBNAFFOSDR-UHFFFAOYSA-N 1 0 485.520 1.505 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCCC[NH+]3CCCCCC3)n2)nn(-c2ccc(C)cc2)c1=O ZINC000045946523 523095747 /nfs/dbraw/zinc/09/57/47/523095747.db2.gz MXKNXNIHLSFJRF-UHFFFAOYSA-N 1 0 481.557 1.768 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCC[NH+]3CCC(C)CC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000045946034 523098227 /nfs/dbraw/zinc/09/82/27/523098227.db2.gz WHJZJJRQAUPCMP-UHFFFAOYSA-N 1 0 471.493 1.065 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCC[N@@H+]3CCCC[C@@H]3C)n2)nn(-c2ccc(C)cc2)c1=O ZINC000045946450 523099936 /nfs/dbraw/zinc/09/99/36/523099936.db2.gz QUIKLVDIUKWTMW-INIZCTEOSA-N 1 0 467.530 1.377 50 0 JDAARO COC(=O)CN1C(=O)N(CCc2ccccc2)C2(CC[NH+](Cc3cnn(C)c3C)CC2)C1=O ZINC000014749499 523171712 /nfs/dbraw/zinc/17/17/12/523171712.db2.gz XMMYUVCOPLFQQW-UHFFFAOYSA-N 1 0 453.543 1.743 50 0 JDAARO CCn1c(N2CCC[C@@H](C(=O)NCCCN3CCC([NH+]4CCCCC4)CC3)C2)cc(=O)n(C)c1=O ZINC000035455361 523210277 /nfs/dbraw/zinc/21/02/77/523210277.db2.gz HEBIOCNCUYZCEA-OAQYLSRUSA-N 1 0 488.677 1.240 50 0 JDAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3ccc(O)cc3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000014994099 523318522 /nfs/dbraw/zinc/31/85/22/523318522.db2.gz TWNDFUBQXPTSCY-JOCHJYFZSA-N 1 0 466.582 1.939 50 0 JDAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3ccccn3)CC2)c1)C[C@@H]1CCC(=O)N1 ZINC000012279954 523319203 /nfs/dbraw/zinc/31/92/03/523319203.db2.gz ZCKIYDLDTWKXCE-NRFANRHFSA-N 1 0 451.571 1.629 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCC[NH+]3CCCCC3)nn2C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000021781204 523729665 /nfs/dbraw/zinc/72/96/65/523729665.db2.gz UCRNHZVQGSCLGW-DEOSSOPVSA-N 1 0 458.607 1.782 50 0 JDAARO COCCN1C[C@@H](C(=O)N2CCOc3ccc(C[N@H+](C)CCc4ccccn4)cc3C2)CC1=O ZINC000014968785 523880184 /nfs/dbraw/zinc/88/01/84/523880184.db2.gz NCNLRKOIGKBVQJ-QFIPXVFZSA-N 1 0 466.582 1.972 50 0 JDAARO C[NH+]1CCN(CCNC(=O)[C@@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccccc4)s3)C2)CC1 ZINC000033263458 523900897 /nfs/dbraw/zinc/90/08/97/523900897.db2.gz GKINJAOJQGJPKG-QGZVFWFLSA-N 1 0 485.614 1.006 50 0 JDAARO COc1ccc(CCC(=O)N(CC[N@@H+]2CCCC[C@H]2C)CCS(=O)(=O)N2CCNCC2)cc1 ZINC000046141064 523916482 /nfs/dbraw/zinc/91/64/82/523916482.db2.gz WXXWTSQFUWEBSL-OAQYLSRUSA-N 1 0 480.675 1.566 50 0 JDAARO COCCNC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)ccc1N1CC[NH2+]CC1 ZINC000033275385 523921896 /nfs/dbraw/zinc/92/18/96/523921896.db2.gz RMOCCSCPXRNNRO-UHFFFAOYSA-N 1 0 452.964 1.927 50 0 JDAARO CCc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCN(C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033447 524015227 /nfs/dbraw/zinc/01/52/27/524015227.db2.gz KZVXTBXZTUJGEK-UHFFFAOYSA-N 1 0 471.627 1.847 50 0 JDAARO COc1ccc(C[N@H+]2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c(OC)c1OC ZINC000012244305 524039525 /nfs/dbraw/zinc/03/95/25/524039525.db2.gz AGEBXNPTHWWASA-GOSISDBHSA-N 1 0 467.592 1.609 50 0 JDAARO Cc1ccc(C)c(C[NH+]2CCC(CNC(=O)[C@H]3CCCN(c4cc(=O)n(C)c(=O)n4C)C3)CC2)c1 ZINC000035455570 524101399 /nfs/dbraw/zinc/10/13/99/524101399.db2.gz JLCZGPWSTDJYMG-QFIPXVFZSA-N 1 0 481.641 1.946 50 0 JDAARO C[C@H](CCNC(=O)CN1c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC[C@@H]2C1=O)[NH+]1CCCC1 ZINC000064966456 524180104 /nfs/dbraw/zinc/18/01/04/524180104.db2.gz DXYYLQWRJCQNSR-WIYYLYMNSA-N 1 0 491.658 1.633 50 0 JDAARO COc1cccc([C@]2(CC(=O)N3CCN(C(=O)c4ccco4)CC3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000014992290 524193123 /nfs/dbraw/zinc/19/31/23/524193123.db2.gz ACNYHRPSIJSCAL-SANMLTNESA-N 1 0 496.564 1.221 50 0 JDAARO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 ZINC000020511392 524279885 /nfs/dbraw/zinc/27/98/85/524279885.db2.gz JGNZBIWMRXLHDE-NJDAHSKKSA-N 1 0 486.679 1.551 50 0 JDAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)[C@@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 ZINC000020511395 524363409 /nfs/dbraw/zinc/36/34/09/524363409.db2.gz JGNZBIWMRXLHDE-QHAWAJNXSA-N 1 0 486.679 1.551 50 0 JDAARO COc1ccccc1CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CC[NH+](C)CC1 ZINC000022797272 524457971 /nfs/dbraw/zinc/45/79/71/524457971.db2.gz AFDDBBAMGBQVJY-LJQANCHMSA-N 1 0 454.527 1.145 50 0 JDAARO COc1ccccc1CNC(=O)[C@@]1(C)Cn2cnc(C(=O)NCC[NH+]3CCCC3)c2C(=O)N1C1CC1 ZINC000064954839 524475133 /nfs/dbraw/zinc/47/51/33/524475133.db2.gz RROYOWUWBIIUJF-AREMUKBSSA-N 1 0 494.596 1.411 50 0 JDAARO Cc1ccc(CNC(=O)[C@@]2(C)Cn3nc(C(=O)NCCC[NH+]4CCCCC4)cc3C(=O)N2C)cc1 ZINC000021877177 524546618 /nfs/dbraw/zinc/54/66/18/524546618.db2.gz JTXQHMYYRMVLCA-AREMUKBSSA-N 1 0 480.613 1.958 50 0 JDAARO COc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@@H](C(=O)NCC[NH+]4CCCC4)C3)s2)cc1 ZINC000033263520 524656903 /nfs/dbraw/zinc/65/69/03/524656903.db2.gz RXQHBLBGNZZQFE-MRXNPFEDSA-N 1 0 486.598 1.863 50 0 JDAARO COc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033032994 525076388 /nfs/dbraw/zinc/07/63/88/525076388.db2.gz FMTKKIBTFBTQJL-UHFFFAOYSA-N 1 0 460.556 1.378 50 0 JDAARO COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)N2CC[NH+](C)CC2)cc1 ZINC000022795541 525180269 /nfs/dbraw/zinc/18/02/69/525180269.db2.gz AJQNCUIGINPOFT-HXUWFJFHSA-N 1 0 454.527 1.510 50 0 JDAARO Cc1ccccc1S(=O)(=O)Nc1ccc(N2CC[NH2+]CC2)c(C(=O)NCCCN2CCCC2=O)c1 ZINC000033121190 525335712 /nfs/dbraw/zinc/33/57/12/525335712.db2.gz AFVOKTMQBSERAJ-UHFFFAOYSA-N 1 0 499.637 1.948 50 0 JDAARO COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)N2CC[NH+](C)CC2)cc1 ZINC000022795534 525355380 /nfs/dbraw/zinc/35/53/80/525355380.db2.gz AJQNCUIGINPOFT-FQEVSTJZSA-N 1 0 454.527 1.510 50 0 JDAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2CC[NH2+]CC2)c(C)c1 ZINC000033033332 525591098 /nfs/dbraw/zinc/59/10/98/525591098.db2.gz NSPWBIUQYGDSAA-UHFFFAOYSA-N 1 0 458.584 1.986 50 0 JDAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCCN3CCCC3=O)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033747 525591681 /nfs/dbraw/zinc/59/16/81/525591681.db2.gz BISGVEFHVJSBLS-UHFFFAOYSA-N 1 0 499.637 1.948 50 0 JDAARO Cc1ccc(-n2nc(-c3noc(C(=O)N4CC[NH+](C5CCCCC5)CC4)n3)c(=O)n(C)c2=O)cc1 ZINC000045946669 525923423 /nfs/dbraw/zinc/92/34/23/525923423.db2.gz VNHJNCOHMVSOLY-UHFFFAOYSA-N 1 0 479.541 1.380 50 0 JDAARO Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC(=O)[C@@H](C)[NH3+])ccc12 ZINC000004533805 526149013 /nfs/dbraw/zinc/14/90/13/526149013.db2.gz FVRLYIFIDKXFHU-GUXCAODWSA-N 1 0 464.522 1.619 50 0 JDAARO COc1cccc(S(=O)(=O)Nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2N2CC[NH2+]CC2)c1 ZINC000033033741 526244348 /nfs/dbraw/zinc/24/43/48/526244348.db2.gz DEOZXVZHBDAXLH-IBGZPJMESA-N 1 0 474.583 1.814 50 0 JDAARO O=C(NCCN1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(c2ccc(N3CCOCC3)nn2)C1 ZINC000033261674 526314653 /nfs/dbraw/zinc/31/46/53/526314653.db2.gz NSYCQVCTQKJSDL-XMMPIXPASA-N 1 0 493.656 1.464 50 0 JDAARO O=C(CN(CCCN1CCCC1=O)C(=O)c1cccc(Br)c1)N1CC[NH2+]CC1 ZINC000033032362 526697010 /nfs/dbraw/zinc/69/70/10/526697010.db2.gz HIKCFGCFKLKPMT-UHFFFAOYSA-N 1 0 451.365 1.336 50 0 JDAARO Cn1c(=O)c(-c2noc(C(=O)N3CCC([NH+]4CCCCC4)CC3)n2)nn(-c2ccccc2)c1=O ZINC000021884026 527021455 /nfs/dbraw/zinc/02/14/55/527021455.db2.gz STNUZNLYIMAJFM-UHFFFAOYSA-N 1 0 465.514 1.072 50 0 JDAARO Cn1c(=O)c(-c2noc(C(=O)N3CCC([NH+]4CCCCC4)CC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000021884030 527021549 /nfs/dbraw/zinc/02/15/49/527021549.db2.gz OTOLQXBEMBGONL-UHFFFAOYSA-N 1 0 483.504 1.211 50 0 JDAARO Cn1c(=O)c(C(=O)NCC2CC[NH+](Cc3cccc(F)c3)CC2)nn(-c2ccc(F)cc2)c1=O ZINC000064967017 527023584 /nfs/dbraw/zinc/02/35/84/527023584.db2.gz UNJKNKLHCQXLBW-UHFFFAOYSA-N 1 0 469.492 1.851 50 0 JDAARO Cn1c(=O)cc(N2CCC[C@@H](C(=O)NCC3CC[NH+](CCc4cccs4)CC3)C2)n(C)c1=O ZINC000035455639 527029039 /nfs/dbraw/zinc/02/90/39/527029039.db2.gz UFZQUZKHZXSQIZ-LJQANCHMSA-N 1 0 473.643 1.433 50 0 JDAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)C1CCN(c2ccc3nncn3n2)CC1 ZINC000033260454 527660380 /nfs/dbraw/zinc/66/03/80/527660380.db2.gz QDXMRQRZSVYCAI-UHFFFAOYSA-N 1 0 454.623 1.797 50 0 JDAARO COCCn1c(=O)[nH]c2cc(C(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)ccc2c1=O ZINC000004766409 554479429 /nfs/dbraw/zinc/47/94/29/554479429.db2.gz VXJFHRPPYZSATM-UHFFFAOYSA-N 1 0 499.999 1.932 50 0 JDAARO CN(C)S(=O)(=O)c1ccc2c(c1)c(=O)c(C(=O)NCC[N@H+](C)CCc1ccccc1)cn2C ZINC000006577502 554552966 /nfs/dbraw/zinc/55/29/66/554552966.db2.gz DICAOTNHGDETPU-UHFFFAOYSA-N 1 0 470.595 1.693 50 0 aggregator JDAARO COc1cc(C(=O)N[C@H](C)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc(OC)c1OC ZINC000008738583 554640164 /nfs/dbraw/zinc/64/01/64/554640164.db2.gz BYWJAPVIMVTHFU-CQSZACIVSA-N 1 0 457.531 1.217 50 0 JDAARO CC[NH+]1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2CCSc2nc3ccccc3s2)CC1 ZINC000008794684 554686437 /nfs/dbraw/zinc/68/64/37/554686437.db2.gz ANEIOCUEZZEHMS-UHFFFAOYSA-N 1 0 485.639 1.978 50 0 JDAARO CCOC(=O)C[C@@H](Nc1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1)c1ccc(C)cc1 ZINC000008856577 554752452 /nfs/dbraw/zinc/75/24/52/554752452.db2.gz NMMVQJDEIMPUJV-LJQANCHMSA-N 1 0 456.547 1.960 50 0 JDAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ncccn3)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000008992146 554853032 /nfs/dbraw/zinc/85/30/32/554853032.db2.gz BZDCIORLSHSHTB-RTBURBONSA-N 1 0 468.514 1.022 50 0 JDAARO CC(C)[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)C(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000009050574 554871680 /nfs/dbraw/zinc/87/16/80/554871680.db2.gz NQQDKAISQRRSDG-QFIPXVFZSA-N 1 0 489.598 1.546 50 0 JDAARO COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)NCCC[NH+]5CCCC5)n4n3)CC2)c1 ZINC000009118861 554908986 /nfs/dbraw/zinc/90/89/86/554908986.db2.gz QLNRUIUCAXJLMA-UHFFFAOYSA-N 1 0 492.628 1.994 50 0 JDAARO COc1ccccc1CNC(=O)[C@H](C)NC(=O)C1CCN(C(=O)[C@@H]([NH3+])Cc2ccccc2)CC1 ZINC000009318948 555093715 /nfs/dbraw/zinc/09/37/15/555093715.db2.gz LHDLRALOBZYUCJ-AVRDEDQJSA-N 1 0 466.582 1.625 50 0 biogenic JDAARO CCn1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCC[NH+](C)C)c(=O)c2cc3c(cc21)OCO3 ZINC000009340845 555108878 /nfs/dbraw/zinc/10/88/78/555108878.db2.gz RVTMQZXZRUNCCH-FQEVSTJZSA-N 1 0 478.549 1.769 50 0 JDAARO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000009421101 555186995 /nfs/dbraw/zinc/18/69/95/555186995.db2.gz AHSULNSTCGYHAU-UHFFFAOYSA-N 1 0 455.950 1.850 50 0 JDAARO COc1ccc(C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1S(=O)(=O)N1CCOCC1 ZINC000009596065 555412496 /nfs/dbraw/zinc/41/24/96/555412496.db2.gz DDKYJSJMSXXQNT-GOSISDBHSA-N 1 0 463.556 1.876 50 0 JDAARO O=C(Cn1cnc(S(=O)(=O)N2CCOCC2)c1)NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000009688742 555415768 /nfs/dbraw/zinc/41/57/68/555415768.db2.gz XCXLUKUDEIDTFZ-UHFFFAOYSA-N 1 0 496.033 1.586 50 0 JDAARO Cn1cccc1[C@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000009605446 555432201 /nfs/dbraw/zinc/43/22/01/555432201.db2.gz LBOJNVSFYLKDCJ-OAQYLSRUSA-N 1 0 488.610 1.856 50 0 JDAARO Cn1cc(C(=O)NCC[N@H+](C)Cc2ccccc2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009724712 555457717 /nfs/dbraw/zinc/45/77/17/555457717.db2.gz UZUWFTRWVFZHLT-UHFFFAOYSA-N 1 0 498.605 1.421 50 0 JDAARO CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)c2)CC1 ZINC000009765479 555490768 /nfs/dbraw/zinc/49/07/68/555490768.db2.gz RQABDLUVWGONHR-QFIPXVFZSA-N 1 0 470.595 1.544 50 0 JDAARO COc1cc(C[N@H+]2CCc3nnc(CNC(=O)CCc4cccnc4)n3CC2)cc(OC)c1 ZINC000019841459 555509015 /nfs/dbraw/zinc/50/90/15/555509015.db2.gz BHJLXORJBXIZES-UHFFFAOYSA-N 1 0 450.543 1.998 50 0 JDAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCSC)[NH2+][C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000013573170 555511755 /nfs/dbraw/zinc/51/17/55/555511755.db2.gz GZJBIYXWGMQONE-KSVNGYGVSA-N 1 0 482.400 1.959 50 0 JDAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCSC)[NH2+][C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000013573168 555511866 /nfs/dbraw/zinc/51/18/66/555511866.db2.gz GZJBIYXWGMQONE-IHSNIMORSA-N 1 0 482.400 1.959 50 0 JDAARO CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@]21c2cc(Br)ccc2NC1=O ZINC000013573328 555511885 /nfs/dbraw/zinc/51/18/85/555511885.db2.gz VEPWKNYQCGCHHZ-CFEDGUPZSA-N 1 0 463.332 1.234 50 0 JDAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21 ZINC000013573772 555512149 /nfs/dbraw/zinc/51/21/49/555512149.db2.gz GEKOQHMRFTZDPZ-NAZDKBRTSA-N 1 0 462.481 1.917 50 0 JDAARO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1ccccc1 ZINC000019899535 555535098 /nfs/dbraw/zinc/53/50/98/555535098.db2.gz ZITHJOUPPHLFMP-VXKWHMMOSA-N 1 0 464.522 1.939 50 0 JDAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc21 ZINC000009833419 555536094 /nfs/dbraw/zinc/53/60/94/555536094.db2.gz JDWAXOTXYYXRLT-GOSISDBHSA-N 1 0 463.538 1.725 50 0 JDAARO CC[NH+]1CCN(c2ccc(NC(=O)CN3CCN(S(=O)(=O)c4c(C)noc4C)CC3)cc2)CC1 ZINC000009834402 555538145 /nfs/dbraw/zinc/53/81/45/555538145.db2.gz OUBYNOKWXJKGIK-UHFFFAOYSA-N 1 0 490.630 1.378 50 0 JDAARO COc1ccc(N2CCCn3c2nc2c3c(=O)n(CC[NH+]3CCCCC3)c(=O)n2C)c(OC)c1 ZINC000010109101 555618705 /nfs/dbraw/zinc/61/87/05/555618705.db2.gz LZKAXBTVVWCNCK-UHFFFAOYSA-N 1 0 468.558 1.942 50 0 JDAARO CCC[NH+]1CCN(C(=O)Cn2cnc3ccc(S(=O)(=O)N4CCC(C)CC4)cc3c2=O)CC1 ZINC000020104549 555637077 /nfs/dbraw/zinc/63/70/77/555637077.db2.gz RLERPUOOCLTOEC-UHFFFAOYSA-N 1 0 475.615 1.371 50 0 JDAARO COc1cc(CC2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)ccc1O ZINC000020111146 555647717 /nfs/dbraw/zinc/64/77/17/555647717.db2.gz CYGAFVNTYRSCPJ-MSOLQXFVSA-N 1 0 494.548 1.261 50 0 biogenic JDAARO COc1ccc(CC2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=S)N(C)C2=O)cc1 ZINC000020111617 555648590 /nfs/dbraw/zinc/64/85/90/555648590.db2.gz SHUOOWLTCWDLOT-MOPGFXCFSA-N 1 0 494.617 1.720 50 0 biogenic JDAARO O=C(NCC[NH+]1CCCC1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl ZINC000014228324 555735763 /nfs/dbraw/zinc/73/57/63/555735763.db2.gz HJINLEAEKLIVBU-UHFFFAOYSA-N 1 0 456.996 1.456 50 0 JDAARO C[C@H](NC(=O)C(=O)NCC[NH+](C)C)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 ZINC000020288990 555759348 /nfs/dbraw/zinc/75/93/48/555759348.db2.gz JPKUFDMYNRZSTQ-UWJYYQICSA-N 1 0 461.607 1.933 50 0 JDAARO CCC[NH+]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)CC1 ZINC000020326962 555773578 /nfs/dbraw/zinc/77/35/78/555773578.db2.gz WHZXNFUMEFJASA-INIZCTEOSA-N 1 0 450.561 1.086 50 0 JDAARO CC1CC[NH+](CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)CC1 ZINC000020327456 555774004 /nfs/dbraw/zinc/77/40/04/555774004.db2.gz HLSYRTRBKIMPAH-KRWDZBQOSA-N 1 0 464.588 1.380 50 0 JDAARO COc1cccc(N2CCN(c3ccc4nnc(CCC(=O)NCC[NH+]5CCCC5)n4n3)CC2)c1 ZINC000020530482 555797485 /nfs/dbraw/zinc/79/74/85/555797485.db2.gz GRNSPDUAKYJYAG-UHFFFAOYSA-N 1 0 478.601 1.604 50 0 JDAARO O=C(C[NH2+]C1CCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000014361518 555799991 /nfs/dbraw/zinc/79/99/91/555799991.db2.gz ARWVNBHFALYQKB-UHFFFAOYSA-N 1 0 452.577 1.015 50 0 JDAARO COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CCN(C(=O)Cc1c(C)noc1C)CC2 ZINC000011787631 555821897 /nfs/dbraw/zinc/82/18/97/555821897.db2.gz IIZJVOJTOWTHPI-UHFFFAOYSA-N 1 0 486.569 1.732 50 0 JDAARO CC[N@@H+]1CCCC[C@H]1C(=O)N1CC(=O)N(CC2CCOCC2)C[C@H](OCc2cccnc2)C1 ZINC000014541535 555832069 /nfs/dbraw/zinc/83/20/69/555832069.db2.gz NHAMPNLVCMYLHW-GOTSBHOMSA-N 1 0 458.603 1.939 50 0 JDAARO COc1cc(OC)c(OC)cc1C[N@H+]1CCc2nnc(CCNC(=O)c3cccnc3)n2CC1 ZINC000020599115 555840871 /nfs/dbraw/zinc/84/08/71/555840871.db2.gz LYIZFBKBXXPBBG-UHFFFAOYSA-N 1 0 466.542 1.730 50 0 JDAARO COc1cc(OC)c(OC)cc1C[N@H+]1CCc2nnc(CCNC(=O)c3ccco3)n2CC1 ZINC000014999850 555844340 /nfs/dbraw/zinc/84/43/40/555844340.db2.gz MFNYURHYRKLVAR-UHFFFAOYSA-N 1 0 455.515 1.928 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)CCc2nc3c(C)nn(-c4ccccc4)c3n(C)c2=O)CC1 ZINC000021640912 555855607 /nfs/dbraw/zinc/85/56/07/555855607.db2.gz ADNUFMUKXFRICU-UHFFFAOYSA-N 1 0 465.602 1.504 50 0 JDAARO CC[NH+]1CCN(c2ccc(NC(=O)CN3C(=O)N[C@]4(CCOc5ccccc54)C3=O)cc2)CC1 ZINC000011945131 555869634 /nfs/dbraw/zinc/86/96/34/555869634.db2.gz MRFYJQGZLQWFOU-VWLOTQADSA-N 1 0 463.538 1.997 50 0 JDAARO O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000011997558 555879372 /nfs/dbraw/zinc/87/93/72/555879372.db2.gz OWXLHSSYVZICOA-HXUWFJFHSA-N 1 0 463.581 1.869 50 0 JDAARO COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@H](c1ccccc1)[NH+]1CCCC1 ZINC000011997907 555880025 /nfs/dbraw/zinc/88/00/25/555880025.db2.gz ZAAUFCDDOSKHJP-LJQANCHMSA-N 1 0 493.607 1.877 50 0 JDAARO CCN(CC)C(=O)[C@@H]1CCCN(C(=O)C[C@@]2(c3cccc(F)c3)CC(=O)N(CC[NH+](C)C)C2=O)C1 ZINC000012036981 555890122 /nfs/dbraw/zinc/89/01/22/555890122.db2.gz SVFUHFORBMCAKJ-BCHFMIIMSA-N 1 0 488.604 1.881 50 0 JDAARO CCOc1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2CCC[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000015306976 555895482 /nfs/dbraw/zinc/89/54/82/555895482.db2.gz NWRCJYUEXZZXDP-IBGZPJMESA-N 1 0 475.615 1.429 50 0 JDAARO COCCN(C(=O)C[NH+]1CCC(Cc2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000015350203 555899972 /nfs/dbraw/zinc/89/99/72/555899972.db2.gz YJIVFKSHTVBWJT-UHFFFAOYSA-N 1 0 471.602 1.709 50 0 JDAARO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)N4CC[NH2+]CC4)c1)N(C)CC3)OCO2 ZINC000015415370 555907318 /nfs/dbraw/zinc/90/73/18/555907318.db2.gz SVOJDGZEHFMELB-FQEVSTJZSA-N 1 0 477.525 1.022 50 0 biogenic JDAARO COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC([NH2+][C@H]3CCCCNC3=O)CC2)cc1 ZINC000012152637 555926679 /nfs/dbraw/zinc/92/66/79/555926679.db2.gz AGRJORHZVDIQNG-VXKWHMMOSA-N 1 0 456.587 1.620 50 0 JDAARO COC(=O)[C@@H]1CCCN1C(=O)Cc1ccc(N2CCC([NH2+]CCSc3nncn3C)CC2)cc1 ZINC000012152906 555927304 /nfs/dbraw/zinc/92/73/04/555927304.db2.gz GKCXEMNFSXAWJY-NRFANRHFSA-N 1 0 486.642 1.872 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(Cc2ccc(C)cc2)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022406116 555929290 /nfs/dbraw/zinc/92/92/90/555929290.db2.gz JALPQLMNADQXND-UHFFFAOYSA-N 1 0 450.543 1.537 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(C/C=C/c2ccccc2)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022406094 555929356 /nfs/dbraw/zinc/92/93/56/555929356.db2.gz QQEKDWMJGYTHON-UXBLZVDNSA-N 1 0 462.554 1.894 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(Cc2ccccc2F)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022406710 555929545 /nfs/dbraw/zinc/92/95/45/555929545.db2.gz IZHHRHFQDLSUHW-UHFFFAOYSA-N 1 0 454.506 1.368 50 0 JDAARO CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+][C@H]4CCCCNC4=O)CC3)cc2)CC1 ZINC000012242926 555946151 /nfs/dbraw/zinc/94/61/51/555946151.db2.gz JTSRXXCBTXNBEX-QFIPXVFZSA-N 1 0 471.602 1.828 50 0 JDAARO COc1ccc(CCNC(=O)C(=O)NC[C@@H](c2ccc3c(c2)OCO3)N2CC[NH+](C)CC2)cc1 ZINC000022851269 555957241 /nfs/dbraw/zinc/95/72/41/555957241.db2.gz YTJIMWRBGSXBJP-NRFANRHFSA-N 1 0 468.554 1.188 50 0 JDAARO O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@H]([NH2+]CCN1CCOCC1)c1ccccc1 ZINC000022920426 555974063 /nfs/dbraw/zinc/97/40/63/555974063.db2.gz CVWOJXSYTSMZDL-HSZRJFAPSA-N 1 0 488.610 1.309 50 0 JDAARO CN1CC[NH+](C2(CNC(=O)COc3ccc4nc5n(c(=O)c4c3)CCC5)CCCCC2)CC1 ZINC000022935364 555988137 /nfs/dbraw/zinc/98/81/37/555988137.db2.gz SESLJAJYFZOFHM-UHFFFAOYSA-N 1 0 453.587 1.788 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)CCn2ccc3cc(S(=O)(=O)N4CCCCC4)ccc32)CC1 ZINC000022937032 555989903 /nfs/dbraw/zinc/98/99/03/555989903.db2.gz LIBKUPPABPAROF-UHFFFAOYSA-N 1 0 475.659 1.960 50 0 JDAARO CC[NH+]1CCN(Cc2ccc(NC(=O)c3nn(-c4ccc(C)cc4)c(=O)n(C)c3=O)cc2)CC1 ZINC000022938039 555991029 /nfs/dbraw/zinc/99/10/29/555991029.db2.gz JUVOWYIYUXWIPD-UHFFFAOYSA-N 1 0 462.554 1.629 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)NCC[NH+]1CCCCC1)N2C(C)=O ZINC000015775971 555995323 /nfs/dbraw/zinc/99/53/23/555995323.db2.gz FDYYFAPUAVTMSP-NRFANRHFSA-N 1 0 450.605 1.597 50 0 JDAARO CCC[NH+]1CCN(C(=O)[C@@H]2Cc3cc(S(=O)(=O)N(CC)CC)ccc3N2C(C)=O)CC1 ZINC000015775914 555995335 /nfs/dbraw/zinc/99/53/35/555995335.db2.gz NSCISPZBZNHOTN-NRFANRHFSA-N 1 0 450.605 1.549 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)NCCC[NH+]1CCCC1)N2C(C)=O ZINC000015776006 555995598 /nfs/dbraw/zinc/99/55/98/555995598.db2.gz CFTLYYDIFADMDJ-OAQYLSRUSA-N 1 0 450.605 1.597 50 0 JDAARO Cc1nn(CCC(=O)NCC[N@@H+]2CCc3ccccc3C2)c(C)c1S(=O)(=O)N1CCCC1 ZINC000015777540 555997141 /nfs/dbraw/zinc/99/71/41/555997141.db2.gz AHXYCVMLNKPXMJ-UHFFFAOYSA-N 1 0 459.616 1.849 50 0 JDAARO CCOC(=O)c1noc2ncn(CC(=O)NCCC[NH+]3CCN(c4cc(C)ccc4C)CC3)c(=O)c12 ZINC000015785977 556005508 /nfs/dbraw/zinc/00/55/08/556005508.db2.gz WISGUWPOSULFJN-UHFFFAOYSA-N 1 0 496.568 1.507 50 0 JDAARO Cc1ccc(-n2nc(C(=O)NCCC[NH+]3CCN(c4ccc(F)cc4)CC3)c(=O)n(C)c2=O)cc1 ZINC000015786459 556005879 /nfs/dbraw/zinc/00/58/79/556005879.db2.gz RQPXKGMQGDXRLN-UHFFFAOYSA-N 1 0 480.544 1.321 50 0 JDAARO CCC[NH+]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)CC1 ZINC000015823397 556011669 /nfs/dbraw/zinc/01/16/69/556011669.db2.gz AZZUJBJJIBBODK-NRFANRHFSA-N 1 0 476.643 1.941 50 0 JDAARO CCc1cccc(OC[C@H](O)Cn2c(NCC[NH+](CC)CC)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000023115111 556011804 /nfs/dbraw/zinc/01/18/04/556011804.db2.gz OHANGPWJLZQUMJ-QGZVFWFLSA-N 1 0 458.563 1.592 50 0 JDAARO Cn1c2ncn(CCCC(=O)N3CC[NH+](Cc4cccc5ccccc54)CC3)c2c(=O)n(C)c1=O ZINC000015823532 556012048 /nfs/dbraw/zinc/01/20/48/556012048.db2.gz DIZWEUAVIXBVCP-UHFFFAOYSA-N 1 0 474.565 1.712 50 0 JDAARO CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+]CCN4CCOCC4)CC3)cc2)CC1 ZINC000023362514 556049280 /nfs/dbraw/zinc/04/92/80/556049280.db2.gz JSRXKHLRVBHNAR-UHFFFAOYSA-N 1 0 473.618 1.492 50 0 JDAARO CC1CC[NH+]([C@H](CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)c2cccs2)CC1 ZINC000023538580 556077069 /nfs/dbraw/zinc/07/70/69/556077069.db2.gz NSIMKHIJXGBNEJ-MRXNPFEDSA-N 1 0 458.588 1.475 50 0 JDAARO O=C(CN1CCN(S(=O)(=O)c2cccc(F)c2)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000023717387 556084997 /nfs/dbraw/zinc/08/49/97/556084997.db2.gz OWRDVQODTAARDC-UHFFFAOYSA-N 1 0 482.622 1.283 50 0 JDAARO Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)CC2)c1C ZINC000023731064 556085701 /nfs/dbraw/zinc/08/57/01/556085701.db2.gz KTWXOZOQSCHHNI-HSZRJFAPSA-N 1 0 494.702 1.700 50 0 JDAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015959702 556091833 /nfs/dbraw/zinc/09/18/33/556091833.db2.gz HUDLJXRWAQSESW-NRGSMNHXSA-N 1 0 480.952 1.877 50 0 biogenic JDAARO CC[NH+](CC)CCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1 ZINC000015961357 556092870 /nfs/dbraw/zinc/09/28/70/556092870.db2.gz MVMFNAGGGCUHQV-UHFFFAOYSA-N 1 0 455.694 1.605 50 0 JDAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000015969093 556094816 /nfs/dbraw/zinc/09/48/16/556094816.db2.gz RMSPDMFROXPINE-GHCZAOPSSA-N 1 0 466.925 1.569 50 0 biogenic JDAARO Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015968723 556094827 /nfs/dbraw/zinc/09/48/27/556094827.db2.gz WPIKQHOXASTHMB-PTNLABRWSA-N 1 0 460.534 1.532 50 0 biogenic JDAARO Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015969359 556095263 /nfs/dbraw/zinc/09/52/63/556095263.db2.gz QRDNMMLBFGSOCA-WYMULPSZSA-N 1 0 490.516 1.218 50 0 biogenic JDAARO Cc1cc(Cl)cc2c1NC(=O)[C@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015969833 556095589 /nfs/dbraw/zinc/09/55/89/556095589.db2.gz JUVLATIZOPKNKU-UJAPCULTSA-N 1 0 480.952 1.877 50 0 biogenic JDAARO Cc1cc(Cl)cc2c1NC(=O)[C@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015969836 556095644 /nfs/dbraw/zinc/09/56/44/556095644.db2.gz JUVLATIZOPKNKU-WKVINZIJSA-N 1 0 480.952 1.877 50 0 biogenic JDAARO CCc1ccc2c(c1)[C@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015969841 556096041 /nfs/dbraw/zinc/09/60/41/556096041.db2.gz VQIGJHAAHPGWTC-VABHDBBGSA-N 1 0 460.534 1.478 50 0 biogenic JDAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000016010105 556109353 /nfs/dbraw/zinc/10/93/53/556109353.db2.gz LFVQUYLHZNMUQF-NRGSMNHXSA-N 1 0 464.497 1.629 50 0 JDAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@H]12 ZINC000016010131 556109491 /nfs/dbraw/zinc/10/94/91/556109491.db2.gz BHUSXOJVEMCTOU-BREDGVMVSA-N 1 0 456.861 1.670 50 0 JDAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@@]21c2ccc(Cl)c(C)c2NC1=O ZINC000016010411 556110194 /nfs/dbraw/zinc/11/01/94/556110194.db2.gz TZIYRSKDYRAYQK-OIBPMIBVSA-N 1 0 496.951 1.843 50 0 JDAARO Cc1cccc2c1NC(=O)[C@@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000016013376 556112404 /nfs/dbraw/zinc/11/24/04/556112404.db2.gz IMEALTSVIZXWSZ-SYSFZUQMSA-N 1 0 450.470 1.320 50 0 JDAARO Cc1cccc2c1NC(=O)[C@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000016013374 556112508 /nfs/dbraw/zinc/11/25/08/556112508.db2.gz IMEALTSVIZXWSZ-DOGKRZLPSA-N 1 0 450.470 1.320 50 0 JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3cc(F)ccc3NC2=O)cc1 ZINC000016020733 556113306 /nfs/dbraw/zinc/11/33/06/556113306.db2.gz ORTHFBWSMDZEKQ-GHCZAOPSSA-N 1 0 466.469 1.020 50 0 JDAARO NC(=O)CC[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000016020623 556113346 /nfs/dbraw/zinc/11/33/46/556113346.db2.gz YGEMHOQQZJCGIN-NZQNYPKQSA-N 1 0 454.433 1.151 50 0 JDAARO NC(=O)CC[C@H]1[NH2+][C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000016021369 556113719 /nfs/dbraw/zinc/11/37/19/556113719.db2.gz PGTOZFXSRUKCPY-YQYRJILISA-N 1 0 470.888 1.665 50 0 JDAARO Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)[nH+]1 ZINC000017012720 556202729 /nfs/dbraw/zinc/20/27/29/556202729.db2.gz RGYDWAQEXVGYDL-UHFFFAOYSA-N 1 0 450.996 1.701 50 0 JDAARO Cc1cc(N2CCOCC2)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)[nH+]1 ZINC000017012708 556202825 /nfs/dbraw/zinc/20/28/25/556202825.db2.gz RJJIDACLKRYWRH-UHFFFAOYSA-N 1 0 482.404 1.895 50 0 JDAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)cc(C)[nH+]3)CC2)cc1 ZINC000017012754 556202880 /nfs/dbraw/zinc/20/28/80/556202880.db2.gz UUFQCDSQHJTJKO-UHFFFAOYSA-N 1 0 460.560 1.091 50 0 JDAARO Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)[nH+]1 ZINC000017012923 556203043 /nfs/dbraw/zinc/20/30/43/556203043.db2.gz LNJIPTRHJHHMMX-UHFFFAOYSA-N 1 0 450.996 1.701 50 0 JDAARO O=S(=O)(c1ccc(OC[C@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1)N1CCOCC1 ZINC000025329422 556208976 /nfs/dbraw/zinc/20/89/76/556208976.db2.gz AZQAZYFKYDDSGJ-OAQYLSRUSA-N 1 0 461.584 1.269 50 0 JDAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccn3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000018156287 556295939 /nfs/dbraw/zinc/29/59/39/556295939.db2.gz KGXYEEZLBCDRSB-RTWAWAEBSA-N 1 0 467.526 1.627 50 0 JDAARO C[C@@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000028724956 556340246 /nfs/dbraw/zinc/34/02/46/556340246.db2.gz MFWIFRYVGVFSDO-IBGZPJMESA-N 1 0 498.609 1.597 50 0 JDAARO CCc1ccc([C@H](CNC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)[NH+](C)C)cc1 ZINC000028817474 556342120 /nfs/dbraw/zinc/34/21/20/556342120.db2.gz RJDPKTLYPWRMME-QFIPXVFZSA-N 1 0 489.642 1.506 50 0 JDAARO C[NH+]1CCN(c2ccc(NC(=O)[C@@H](CCS(C)(=O)=O)N3C(=O)c4ccccc4C3=O)cc2)CC1 ZINC000029766041 556356868 /nfs/dbraw/zinc/35/68/68/556356868.db2.gz RNBZRYLLFHGXDV-OAQYLSRUSA-N 1 0 484.578 1.476 50 0 JDAARO CCCn1nc(C(=O)N2CCOCC2)c2c1CC[C@@H]([NH2+]CC1(N3CCOCC3)CCCC1)C2 ZINC000019810463 556381340 /nfs/dbraw/zinc/38/13/40/556381340.db2.gz YNEWXNXRKRUUIA-HXUWFJFHSA-N 1 0 459.635 1.857 50 0 JDAARO CC[NH+](CC)[C@H](CNC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O)Cc1ccccc1 ZINC000031657812 556401140 /nfs/dbraw/zinc/40/11/40/556401140.db2.gz MCLQQYZYLMSHSD-NRFANRHFSA-N 1 0 455.603 1.917 50 0 JDAARO CC[NH+]1CCN(c2ccc(NC(=O)C3=NN([C@H]4CCS(=O)(=O)C4)C(=O)CC3)cc2C)CC1 ZINC000032837432 556507558 /nfs/dbraw/zinc/50/75/58/556507558.db2.gz HSRYYLIBTFZFEU-SFHVURJKSA-N 1 0 461.588 1.241 50 0 JDAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)CCCC[C@@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O ZINC000032854927 556512203 /nfs/dbraw/zinc/51/22/03/556512203.db2.gz TVLUNRFTWHWYFX-SFHLNBCPSA-N 1 0 463.604 1.093 50 0 JDAARO CC(C)(C)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)N[C@@]4(C[NH+]5CCC4CC5)C3=O)CC2)cc1 ZINC000032916198 556539914 /nfs/dbraw/zinc/53/99/14/556539914.db2.gz ZIYPYVDXFSDIHU-XMMPIXPASA-N 1 0 489.642 1.264 50 0 JDAARO Nc1cc(N)[nH+]c(SCC(=O)Nc2ccc(Cl)c(S(=O)(=O)N3CCOCC3)c2)n1 ZINC000032956345 556569842 /nfs/dbraw/zinc/56/98/42/556569842.db2.gz FFMHSCJCYPNQHM-UHFFFAOYSA-N 1 0 458.953 1.046 50 0 JDAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1 ZINC000032958615 556573108 /nfs/dbraw/zinc/57/31/08/556573108.db2.gz ZQQPLGCVOAWBRA-QGZVFWFLSA-N 1 0 464.588 1.327 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCC[N@H+]3CCC[C@H](C)C3)CC1)OCC(=O)N2 ZINC000032958672 556573225 /nfs/dbraw/zinc/57/32/25/556573225.db2.gz BDYWRIBOMMVVHZ-KRWDZBQOSA-N 1 0 492.642 1.965 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCC[NH+]3CCC(C)CC3)CC1)OCC(=O)N2 ZINC000032958663 556573245 /nfs/dbraw/zinc/57/32/45/556573245.db2.gz FLMLZKSEAWIKSE-UHFFFAOYSA-N 1 0 478.615 1.575 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCC[NH+]3CCCC3)CC1)O[C@H](C)C(=O)N2 ZINC000032959059 556575280 /nfs/dbraw/zinc/57/52/80/556575280.db2.gz KCCDNGXZIFSFKG-QGZVFWFLSA-N 1 0 478.615 1.717 50 0 JDAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCSC)CC1 ZINC000033000544 563110195 /nfs/dbraw/zinc/11/01/95/563110195.db2.gz FKQZZHIIHDKODQ-UHFFFAOYSA-N 1 0 456.634 1.541 50 0 JDAARO COc1ccccc1N1CCN([C@H](CNC(=O)C(=O)NCCC[NH+](C)C)c2cccnc2)CC1 ZINC000056896193 563206185 /nfs/dbraw/zinc/20/61/85/563206185.db2.gz SKXVNCRSOXNOAD-JOCHJYFZSA-N 1 0 468.602 1.138 50 0 JDAARO Cc1ccnc(SCCn2c(N3CC[NH+](Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)n1 ZINC000056992071 563206380 /nfs/dbraw/zinc/20/63/80/563206380.db2.gz GGQJGPCPSPBMKG-UHFFFAOYSA-N 1 0 492.609 1.636 50 0 JDAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(CCSc3ncccn3)c2c(=O)n(C)c1=O ZINC000056992077 563206428 /nfs/dbraw/zinc/20/64/28/563206428.db2.gz ZXURCMPGNYBLEV-UHFFFAOYSA-N 1 0 492.609 1.338 50 0 JDAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(CCSc3ncccn3)c2c(=O)[nH]c1=O ZINC000056992072 563206448 /nfs/dbraw/zinc/20/64/48/563206448.db2.gz LONDNHXLGAGDDX-UHFFFAOYSA-N 1 0 478.582 1.328 50 0 JDAARO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000056870869 569592314 /nfs/dbraw/zinc/59/23/14/569592314.db2.gz CXBGOBGJHGGWIE-ZEKWSJBJSA-N 1 0 456.539 1.641 50 0 in-vitro JDAARO Cc1nnsc1C(=O)NCCn1ncc2c1ncnc2N1CC[NH+](Cc2ccccc2)CC1 ZINC000056965560 569593792 /nfs/dbraw/zinc/59/37/92/569593792.db2.gz BPQBWZFMLRTFIO-UHFFFAOYSA-N 1 0 463.571 1.738 50 0 JDAARO C[C@@H]([NH2+]CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1cccs1 ZINC000008710535 569595812 /nfs/dbraw/zinc/59/58/12/569595812.db2.gz NMZKTDOFYWWPTB-QGZVFWFLSA-N 1 0 494.639 1.895 50 0 JDAARO Cn1cccc1[C@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000008726311 569600762 /nfs/dbraw/zinc/60/07/62/569600762.db2.gz IXKQZFUOUYTPRE-HXUWFJFHSA-N 1 0 452.527 1.973 50 0 JDAARO O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000032967412 569603375 /nfs/dbraw/zinc/60/33/75/569603375.db2.gz WSJWKBFGMACXSK-UHFFFAOYSA-N 1 0 467.588 1.278 50 0 JDAARO COc1ccc(NC(=O)c2nnc(CCCC(=O)NCCCN3CC[NH+](C)CC3)s2)cc1 ZINC000032987810 569609717 /nfs/dbraw/zinc/60/97/17/569609717.db2.gz URZVZJUCCLEOHB-UHFFFAOYSA-N 1 0 460.604 1.875 50 0 JDAARO Cn1nc(C(=O)N2CCCCC2)c2c1CCN(C(=O)CCC(=O)NCCC[NH+]1CCCC1)C2 ZINC000064565521 569618896 /nfs/dbraw/zinc/61/88/96/569618896.db2.gz CXACXIYRNXYLKX-UHFFFAOYSA-N 1 0 458.607 1.313 50 0 JDAARO Cn1nc(C(=O)Nc2cccc(F)c2)c2c1CCN(C(=O)CCC(=O)NCC[NH+]1CCCC1)C2 ZINC000064565603 569619038 /nfs/dbraw/zinc/61/90/38/569619038.db2.gz TZWBIQDGGCRHOK-UHFFFAOYSA-N 1 0 470.549 1.688 50 0 JDAARO CC[NH+](CC)CCCNC(=O)c1nnc(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)o1 ZINC000033292362 569622395 /nfs/dbraw/zinc/62/23/95/569622395.db2.gz KOVWWYZGQUNKBW-UHFFFAOYSA-N 1 0 451.549 1.219 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)o2)CC1 ZINC000033292297 569622403 /nfs/dbraw/zinc/62/24/03/569622403.db2.gz GZQMBIJLYTZYEV-UHFFFAOYSA-N 1 0 476.603 1.279 50 0 JDAARO COc1ccc(OC)c(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc(C)[nH+]3)CC2)c1 ZINC000033318427 569623031 /nfs/dbraw/zinc/62/30/31/569623031.db2.gz MNNQFHMJFISOMS-UHFFFAOYSA-N 1 0 463.560 1.150 50 0 JDAARO COc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc(C)[nH+]3)CC2)cc1OC ZINC000033318412 569623056 /nfs/dbraw/zinc/62/30/56/569623056.db2.gz CGCWBLHUHFXAQH-UHFFFAOYSA-N 1 0 463.560 1.150 50 0 JDAARO COc1ccc(S(=O)(=O)N2CCN(c3cc(C)[nH+]c(N4CCOCC4)n3)CC2)cc1Cl ZINC000064814527 569632124 /nfs/dbraw/zinc/63/21/24/569632124.db2.gz GILBDOMAUBCNBM-UHFFFAOYSA-N 1 0 467.979 1.795 50 0 JDAARO Cn1c2c(C(=O)N3CCN(c4ccccn4)CC3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064836112 569636817 /nfs/dbraw/zinc/63/68/17/569636817.db2.gz NSBBZLWNMRRUNS-UHFFFAOYSA-N 1 0 483.576 1.949 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)c2cc(=O)nc3sc(N4CCC[C@@H](C)C4)nn32)CC1 ZINC000064836877 569636986 /nfs/dbraw/zinc/63/69/86/569636986.db2.gz QYUIEUFGBFZMST-QGZVFWFLSA-N 1 0 461.636 1.535 50 0 JDAARO CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCC[C@H](C(=O)N(CC)CC)C3)co2)CC1 ZINC000034677677 569641979 /nfs/dbraw/zinc/64/19/79/569641979.db2.gz RTXAPUBSBYXNDO-VQTJNVASSA-N 1 0 463.623 1.674 50 0 JDAARO CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2coc(CN3CC[NH+](C[C@@H](O)C(C)C)CC3)n2)C1 ZINC000034677674 569641987 /nfs/dbraw/zinc/64/19/87/569641987.db2.gz CHYRWRRLWUYIPO-TZIWHRDSSA-N 1 0 463.623 1.530 50 0 JDAARO CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCC[C@H](C(=O)N(CC)CC)C3)co2)CC1 ZINC000034677676 569642000 /nfs/dbraw/zinc/64/20/00/569642000.db2.gz RTXAPUBSBYXNDO-PMACEKPBSA-N 1 0 463.623 1.674 50 0 JDAARO CCOC[C@H](O)CN1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCCC4)CC3)co2)CC1 ZINC000034677740 569642072 /nfs/dbraw/zinc/64/20/72/569642072.db2.gz OTWGWXFRRRWPFD-OAQYLSRUSA-N 1 0 463.623 1.280 50 0 JDAARO COc1cccc(N2CCN(C(=O)c3coc(CN4CC[NH+](C[C@@H](O)C(C)C)CC4)n3)CC2)c1 ZINC000034677746 569642145 /nfs/dbraw/zinc/64/21/45/569642145.db2.gz FHRPOPAQNSTOLA-HSZRJFAPSA-N 1 0 471.602 1.780 50 0 JDAARO COc1cccc(N2CCN(C(=O)c3coc(CN4CC[NH+](CC(C)(C)O)CC4)n3)CC2)c1 ZINC000034677902 569642296 /nfs/dbraw/zinc/64/22/96/569642296.db2.gz HETHEAPBXUKIDB-UHFFFAOYSA-N 1 0 457.575 1.534 50 0 JDAARO O=C(NCC[NH+]1CCCCCC1)[C@@H]1CCCN1S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000064921288 569645504 /nfs/dbraw/zinc/64/55/04/569645504.db2.gz LBFNQPZPMNNWOR-KRWDZBQOSA-N 1 0 485.006 1.816 50 0 JDAARO Cc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)NC[C@@H]3CCCO3)c2)cc1 ZINC000065025163 569650284 /nfs/dbraw/zinc/65/02/84/569650284.db2.gz WCPURLCSKZYPPA-SFHVURJKSA-N 1 0 459.572 1.509 50 0 JDAARO COCCCNC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025100 569650367 /nfs/dbraw/zinc/65/03/67/569650367.db2.gz QROPPIBRPBWYOR-UHFFFAOYSA-N 1 0 467.979 1.712 50 0 JDAARO COCCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C)cc2C)cnc1N1CC[NH2+]CC1 ZINC000065025223 569650615 /nfs/dbraw/zinc/65/06/15/569650615.db2.gz PRZULAPWRNJDHZ-UHFFFAOYSA-N 1 0 461.588 1.675 50 0 JDAARO COc1ccc(-c2ncc3c(=O)n(CC(=O)N4CC[NH+](C5CCCCC5)CC4)c(=O)n(C)c3n2)cc1 ZINC000065056938 569654206 /nfs/dbraw/zinc/65/42/06/569654206.db2.gz TYYRIAJMDJGKCY-UHFFFAOYSA-N 1 0 492.580 1.643 50 0 JDAARO CCC[NH+]1CCN(C(=O)Cn2c(=O)c3cnc(-c4ccc(Cl)cc4)nc3n(CC)c2=O)CC1 ZINC000065056983 569654268 /nfs/dbraw/zinc/65/42/68/569654268.db2.gz OHXHSGVJYKRWCB-UHFFFAOYSA-N 1 0 470.961 1.848 50 0 JDAARO Cn1c(=O)n(CC(=O)NCCC[N@H+](C)Cc2ccccc2)c(=O)c2cnc(-c3ccccc3)nc21 ZINC000065057396 569654451 /nfs/dbraw/zinc/65/44/51/569654451.db2.gz XRWIMVPTADBVSB-UHFFFAOYSA-N 1 0 472.549 1.796 50 0 JDAARO C[NH+]1CCN(CCCNC(=O)CC2CCN(S(=O)(=O)c3ccc(Cl)s3)CC2)CC1 ZINC000065062027 569655611 /nfs/dbraw/zinc/65/56/11/569655611.db2.gz PHTWQQVHUKEYRB-UHFFFAOYSA-N 1 0 463.069 1.946 50 0 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0 JDAARO COc1cc(C[NH2+]CCNC(=O)c2nonc2N)ccc1OCC(=O)N1CCc2ccccc21 ZINC000002886471 194167368 /nfs/dbraw/zinc/16/73/68/194167368.db2.gz VENCMWJXTXLCKL-UHFFFAOYSA-N 1 0 466.498 1.148 50 0 JDAARO Cn1c2nc(NCC[NH+](C)C)n(C[C@@H](O)COc3ccc(Cl)cc3Cl)c2c(=O)[nH]c1=O ZINC000004102492 194377917 /nfs/dbraw/zinc/37/79/17/194377917.db2.gz ZYQJAAIPIQIGKK-GFCCVEGCSA-N 1 0 471.345 1.144 50 0 biogenic JDAARO CC[N@@H+]1CCC[C@H]1CNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O ZINC000004104111 194378191 /nfs/dbraw/zinc/37/81/91/194378191.db2.gz QWMKKLVOTXJBIM-SFHVURJKSA-N 1 0 475.615 1.418 50 0 JDAARO O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCC3)cc21)N1CCC([NH+]2CCCCC2)CC1 ZINC000009963334 195040072 /nfs/dbraw/zinc/04/00/72/195040072.db2.gz MGEFDWKFGFBKLT-UHFFFAOYSA-N 1 0 490.626 1.673 50 0 JDAARO CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)CC2)cc1 ZINC000012601287 195046558 /nfs/dbraw/zinc/04/65/58/195046558.db2.gz SUNQFEAPQHSMLP-JTHBVZDNSA-N 1 0 494.702 1.979 50 0 JDAARO CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)CC2)cc1 ZINC000012601284 195046588 /nfs/dbraw/zinc/04/65/88/195046588.db2.gz SUNQFEAPQHSMLP-FYYLOGMGSA-N 1 0 494.702 1.979 50 0 JDAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@]21c2cccc(C)c2NC1=O ZINC000020611481 195185171 /nfs/dbraw/zinc/18/51/71/195185171.db2.gz CKTMFWXZDIHQKN-LZISPXOZSA-N 1 0 462.506 1.190 50 0 biogenic JDAARO Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(Cc2cccc(Cl)c2)CC1 ZINC000020676465 195201100 /nfs/dbraw/zinc/20/11/00/195201100.db2.gz AIXXBHXVOHPWFY-UHFFFAOYSA-N 1 0 469.977 1.764 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)c2oc3ccc(S(=O)(=O)N4CCOCC4)cc3c2C)CC1 ZINC000020683136 195204309 /nfs/dbraw/zinc/20/43/09/195204309.db2.gz XAKLVGZNMWRDAS-UHFFFAOYSA-N 1 0 478.615 1.520 50 0 JDAARO COc1cc2ncn(CC(=O)NCC(=O)NC3CC[NH+](Cc4ccccc4)CC3)c(=O)c2cc1OC ZINC000020744602 195214774 /nfs/dbraw/zinc/21/47/74/195214774.db2.gz POSUPYWWWZHILW-UHFFFAOYSA-N 1 0 493.564 1.311 50 0 JDAARO CCc1ccc(-c2cc3c(=O)n(CC(=O)NCCCN4CC[NH+](CC)CC4)nc(C)n3n2)cc1 ZINC000021017912 195266886 /nfs/dbraw/zinc/26/68/86/195266886.db2.gz FNJQDTCDPFHQNL-UHFFFAOYSA-N 1 0 465.602 1.573 50 0 JDAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@@H]1C(=O)NCC[NH+]1CCCCC1 ZINC000021023061 195268107 /nfs/dbraw/zinc/26/81/07/195268107.db2.gz PRFZYEZWGVZCSN-JOCHJYFZSA-N 1 0 462.616 1.741 50 0 JDAARO CCC[NH+]1CCN(C(=O)[C@H]2Cc3cc(S(=O)(=O)N4CCCCC4)ccc3N2C(C)=O)CC1 ZINC000021022642 195268197 /nfs/dbraw/zinc/26/81/97/195268197.db2.gz BERQXOCDBAWKEL-JOCHJYFZSA-N 1 0 462.616 1.693 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCC3)nn2C[C@@]1(C)C(=O)NC1CCCCCC1 ZINC000021530886 195309235 /nfs/dbraw/zinc/30/92/35/195309235.db2.gz SNACQUDNAYEWNZ-DEOSSOPVSA-N 1 0 458.607 1.782 50 0 JDAARO COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2ccccc2OC)c1 ZINC000021534177 195310676 /nfs/dbraw/zinc/31/06/76/195310676.db2.gz HJYGLGNQLRTXQO-UHFFFAOYSA-N 1 0 477.583 1.725 50 0 JDAARO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)C1=C(C)C(=O)OC12CCN(S(=O)(=O)CC)CC2 ZINC000021887758 195325423 /nfs/dbraw/zinc/32/54/23/195325423.db2.gz QSAVLZPYYYTPQC-GOSISDBHSA-N 1 0 455.621 1.815 50 0 biogenic JDAARO CC[NH+]1CCN(CCCNC(=O)CN2c3cc(C(=O)N(C)C)ccc3N3CCCC[C@H]3C2=O)CC1 ZINC000021942148 195339364 /nfs/dbraw/zinc/33/93/64/195339364.db2.gz BJASCURTEMRILC-QFIPXVFZSA-N 1 0 484.645 1.238 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)Cn2c3ccccc3n(Cc3ccccc3)c(=O)c2=O)CC1 ZINC000021944415 195339863 /nfs/dbraw/zinc/33/98/63/195339863.db2.gz QIGRAHSMZIMFRU-UHFFFAOYSA-N 1 0 477.609 1.745 50 0 JDAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)Cn3c4ccccc4n(C)c(=O)c3=O)C[C@H]2C)c1 ZINC000021943817 195339940 /nfs/dbraw/zinc/33/99/40/195339940.db2.gz ZKTSICPCGASZTL-HXUWFJFHSA-N 1 0 463.582 1.726 50 0 JDAARO C[C@@H]1C[N@@H+](CC2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)C[C@H](C)O1 ZINC000058393970 195378854 /nfs/dbraw/zinc/37/88/54/195378854.db2.gz UODLUPLAZORZIV-KDURUIRLSA-N 1 0 465.616 1.669 50 0 JDAARO Cc1cc(NC(=O)CN2CCN(CC(=O)Nc3cccc(C[NH+]4CCSCC4)c3)CC2)no1 ZINC000058195697 195372932 /nfs/dbraw/zinc/37/29/32/195372932.db2.gz JFRUVHFSGMPLLP-UHFFFAOYSA-N 1 0 472.615 1.727 50 0 JDAARO Cc1ccc(S(=O)(=O)NC[C@H]2CCCN(CC(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)C2)cc1 ZINC000058298255 195376384 /nfs/dbraw/zinc/37/63/84/195376384.db2.gz XKNQTAUMAYCPTD-FGZHOGPDSA-N 1 0 480.675 1.458 50 0 JDAARO CC(=O)c1ccc(OCC(=O)N2CCc3nnc([C@H](CC(C)C)NC(=O)C[NH+](C)C)n3CC2)cc1 ZINC000014988362 518392596 /nfs/dbraw/zinc/39/25/96/518392596.db2.gz IKRDQEIIQBLTAJ-NRFANRHFSA-N 1 0 484.601 1.709 50 0 JDAARO CC(C)Cc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045944057 519439847 /nfs/dbraw/zinc/43/98/47/519439847.db2.gz ZNEOIKNMHDWYTI-UHFFFAOYSA-N 1 0 478.659 1.710 50 0 JDAARO CC(C)Cc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)CC(=O)N2CC[NH2+]CC2)cc1 ZINC000045974170 519441439 /nfs/dbraw/zinc/44/14/39/519441439.db2.gz JCEKLTREYACMTH-UHFFFAOYSA-N 1 0 464.632 1.320 50 0 JDAARO CC(C)c1ccc(S(=O)(=O)N(CCCN2CCCC2=O)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000045944054 519838436 /nfs/dbraw/zinc/83/84/36/519838436.db2.gz IZAZAIIHIBRJMB-UHFFFAOYSA-N 1 0 464.632 1.635 50 0 JDAARO CCC[NH+]1CCN(C(=O)CN2c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC[C@@H]3C2=O)CC1 ZINC000064966250 519855739 /nfs/dbraw/zinc/85/57/39/519855739.db2.gz UALQUEXKRVRGAE-HXUWFJFHSA-N 1 0 477.631 1.197 50 0 JDAARO CCC[NH+]1CCN(C(=O)Cn2c3ccc(S(=O)(=O)NCc4ccccc4)cc3oc2=O)CC1 ZINC000020356764 519856082 /nfs/dbraw/zinc/85/60/82/519856082.db2.gz OEXMJXQRAOUXCZ-UHFFFAOYSA-N 1 0 472.567 1.627 50 0 JDAARO CCCC[N@H+](C)CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000008603726 520408209 /nfs/dbraw/zinc/40/82/09/520408209.db2.gz XOOMFNKBMNTCKI-INIZCTEOSA-N 1 0 452.577 1.380 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+]1CCCC1)C(=O)[C@@H]1CCCCN21 ZINC000064966535 520811140 /nfs/dbraw/zinc/81/11/40/520811140.db2.gz SZTOUAVJLPOIRI-NRFANRHFSA-N 1 0 491.658 1.635 50 0 JDAARO CCOC(=O)N1CCC([NH+]2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)CC1 ZINC000014742376 520923631 /nfs/dbraw/zinc/92/36/31/520923631.db2.gz ASOSRJYNAIJJFX-UHFFFAOYSA-N 1 0 485.585 1.434 50 0 JDAARO CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCOC)ccc2N2CC[NH2+]CC2)cc1 ZINC000033034107 521207204 /nfs/dbraw/zinc/20/72/04/521207204.db2.gz MBBXWTFBSJOBTP-UHFFFAOYSA-N 1 0 462.572 1.672 50 0 JDAARO CCOc1ccc(S(=O)(=O)Nc2cc(C(=O)N(C)CC(=O)NC)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033559 521207718 /nfs/dbraw/zinc/20/77/18/521207718.db2.gz OGXQCMFQQWZPNW-UHFFFAOYSA-N 1 0 489.598 1.114 50 0 JDAARO CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](C(=O)NCCCN3CC[NH+](CC)CC3)C2)c1C ZINC000035482211 521377947 /nfs/dbraw/zinc/37/79/47/521377947.db2.gz FGQVEJCABLMPLT-HXUWFJFHSA-N 1 0 475.634 1.804 50 0 JDAARO CCOC(=O)c1cc(S(=O)(=O)N(C)CC(=O)N2CCC([NH+]3CCCCC3)CC2)cn1C ZINC000021882160 521446021 /nfs/dbraw/zinc/44/60/21/521446021.db2.gz SEWFHXYDXYLQPP-UHFFFAOYSA-N 1 0 454.593 1.299 50 0 JDAARO CCN1C(=O)c2cc(C(=O)NCC[NH+]3CCCCCC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000033249949 521536541 /nfs/dbraw/zinc/53/65/41/521536541.db2.gz VKYJBTHRVNBFLV-XMMPIXPASA-N 1 0 458.607 1.782 50 0 JDAARO CCOC(=O)c1noc2ncn(CC(=O)NCC3CC[NH+](Cc4ccc(C)cc4)CC3)c(=O)c12 ZINC000033059397 521607266 /nfs/dbraw/zinc/60/72/66/521607266.db2.gz YLGDNMLYCFPZPA-UHFFFAOYSA-N 1 0 467.526 1.898 50 0 JDAARO CCn1c(=O)c(N2CCC(C(=O)NCCCN3CC[NH+](CC)CC3)CC2)nc2cccnc21 ZINC000033258967 521680251 /nfs/dbraw/zinc/68/02/51/521680251.db2.gz PMVANTVUPIRDFJ-UHFFFAOYSA-N 1 0 455.607 1.172 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)c2cc3n(n2)CCCN(Cc2cccc(C)c2)C3=O)CC1 ZINC000064959758 521680804 /nfs/dbraw/zinc/68/08/04/521680804.db2.gz SVCMBDNQTROZFU-UHFFFAOYSA-N 1 0 452.603 1.995 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)c2cc(S(=O)(=O)N3CCSCC3)ccc2Cl)CC1 ZINC000033131487 521681403 /nfs/dbraw/zinc/68/14/03/521681403.db2.gz AUDLTYNKOPUAER-UHFFFAOYSA-N 1 0 475.080 1.835 50 0 JDAARO CCCN1C(=O)c2cc(C(=O)NCC[NH+]3CCCCC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021877851 521702680 /nfs/dbraw/zinc/70/26/80/521702680.db2.gz HDSFDHBGMCOKAM-XMMPIXPASA-N 1 0 458.607 1.782 50 0 JDAARO Cn1ccnc1C(=O)[C@H]1CCCN(C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(CC[NH+](C)C)C2=O)C1 ZINC000014986429 521757988 /nfs/dbraw/zinc/75/79/88/521757988.db2.gz HKKQNSULPNNSJH-QYBDOPJKSA-N 1 0 497.571 1.629 50 0 JDAARO Cn1ccnc1C(=O)[C@@H]1CCCN(C(=O)C[C@@]2(c3ccccc3F)CC(=O)N(CC[NH+](C)C)C2=O)C1 ZINC000014986427 521759291 /nfs/dbraw/zinc/75/92/91/521759291.db2.gz HKKQNSULPNNSJH-DWXRJYCRSA-N 1 0 497.571 1.629 50 0 JDAARO COC(=O)c1ccc(C(=O)OC)c(NC(=S)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)c1 ZINC000004574430 521983600 /nfs/dbraw/zinc/98/36/00/521983600.db2.gz CNEDVJAJUANQSQ-UHFFFAOYSA-N 1 0 462.572 1.762 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCCC[NH+]3CCCCC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000045946023 523095955 /nfs/dbraw/zinc/09/59/55/523095955.db2.gz CYOSDLGUKKWOKC-UHFFFAOYSA-N 1 0 471.493 1.209 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCCC[NH+]3CCCCC3)n2)nn(-c2ccccc2)c1=O ZINC000045945691 523096530 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CCCC[N@H+](C)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCC3)cc21 ZINC000008812794 554694551 /nfs/dbraw/zinc/69/45/51/554694551.db2.gz XRPCHBBCISQXSE-UHFFFAOYSA-N 1 0 468.645 1.758 50 0 JDAARO CCOC(=O)C[C@H](Nc1nc(N2CCOCC2)[nH+]c(N2CCOCC2)n1)c1ccc(C)cc1 ZINC000008856575 554752530 /nfs/dbraw/zinc/75/25/30/554752530.db2.gz NMMVQJDEIMPUJV-IBGZPJMESA-N 1 0 456.547 1.960 50 0 JDAARO COc1ccc(CNC(=O)[C@H](NC(=O)C2CCN(C(=O)[C@@H]([NH3+])CCSC)CC2)C(C)C)cc1 ZINC000008918519 554815067 /nfs/dbraw/zinc/81/50/67/554815067.db2.gz BJDRRNWYCYYLQV-LEWJYISDSA-N 1 0 478.659 1.771 50 0 biogenic JDAARO CCn1cc(C(=O)N[C@@H](CC(C)C)C(=O)NCCC[NH+](C)C)c(=O)c2cc3c(cc21)OCO3 ZINC000009134904 554932119 /nfs/dbraw/zinc/93/21/19/554932119.db2.gz WIEKPZMBMDDYEJ-SFHVURJKSA-N 1 0 458.559 1.963 50 0 JDAARO Cn1c2nc(SCC[NH+](C)C)n(Cc3cccc(Br)c3)c2c(=O)n(C)c1=O ZINC000009156768 554946271 /nfs/dbraw/zinc/94/62/71/554946271.db2.gz RWQWDYYDDCLAPW-UHFFFAOYSA-N 1 0 452.378 1.898 50 0 JDAARO CC1CCC([N@H+](C)CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)CC1 ZINC000009217840 554986584 /nfs/dbraw/zinc/98/65/84/554986584.db2.gz OBIRXVDAXHHGHY-UHFFFAOYSA-N 1 0 494.658 1.993 50 0 JDAARO CCOc1cc(C(=O)NCC(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc(OCC)c1OCC ZINC000009410247 555176171 /nfs/dbraw/zinc/17/61/71/555176171.db2.gz ZCAROODTEAOWTJ-UHFFFAOYSA-N 1 0 485.585 1.999 50 0 JDAARO O=C(CN1C(=O)NC2(CC[NH+](Cc3ccccc3)CC2)C1=O)NCc1ccc2c(c1)OCO2 ZINC000009419231 555186266 /nfs/dbraw/zinc/18/62/66/555186266.db2.gz UAFMMYVFPNREJG-UHFFFAOYSA-N 1 0 450.495 1.618 50 0 JDAARO O=C(CN1C(=O)NC2(CC[NH+](Cc3ccccc3)CC2)C1=O)Nc1ccc2c(c1)OCCO2 ZINC000009419754 555186453 /nfs/dbraw/zinc/18/64/53/555186453.db2.gz KVIVZBVQZBRMKX-UHFFFAOYSA-N 1 0 450.495 1.983 50 0 JDAARO O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)NCC[NH+]1CCCCCC1 ZINC000009430700 555199080 /nfs/dbraw/zinc/19/90/80/555199080.db2.gz SBHXKYLIPMGTOM-UHFFFAOYSA-N 1 0 492.642 1.969 50 0 JDAARO CN(C)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)N(C)C3CC[NH+](C)CC3)cc2)cc1 ZINC000009509780 555298143 /nfs/dbraw/zinc/29/81/43/555298143.db2.gz QDZDECGFSGLRAM-UHFFFAOYSA-N 1 0 494.639 1.904 50 0 JDAARO C[NH+](C)CCNC(=O)CNC(=O)C1CCC(CNS(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000009576610 555374035 /nfs/dbraw/zinc/37/40/35/555374035.db2.gz MOMOBHQWXPKAJH-UHFFFAOYSA-N 1 0 459.012 1.219 50 0 JDAARO Nc1cc(N)[nH+]c(SCC(=O)N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)n1 ZINC000009665739 555377018 /nfs/dbraw/zinc/37/70/18/555377018.db2.gz JWPAMOCGORMEOA-UHFFFAOYSA-N 1 0 458.569 1.419 50 0 JDAARO Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)CC2)cc1 ZINC000009666665 555379604 /nfs/dbraw/zinc/37/96/04/555379604.db2.gz WOIBIZCTVKIGHG-QHCPKHFHSA-N 1 0 498.649 1.999 50 0 JDAARO CC[C@]12C=CC[N@@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000013361479 555387263 /nfs/dbraw/zinc/38/72/63/555387263.db2.gz CXBGOBGJHGGWIE-IYJDUVQVSA-N 1 0 456.539 1.641 50 0 biogenic,in-vitro JDAARO Cn1cccc1[C@@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000009605441 555431851 /nfs/dbraw/zinc/43/18/51/555431851.db2.gz LBOJNVSFYLKDCJ-NRFANRHFSA-N 1 0 488.610 1.856 50 0 JDAARO Cc1nc2c(c(C)c1CCC(=O)NCCC[N@@H+]1CCc3ccccc3C1)c(=O)n(C)c(=O)n2C ZINC000009610429 555440611 /nfs/dbraw/zinc/44/06/11/555440611.db2.gz FPTWGADXADOYDY-UHFFFAOYSA-N 1 0 463.582 1.746 50 0 JDAARO Cn1cc(C(=O)NCCC[NH+]2CCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009724692 555457195 /nfs/dbraw/zinc/45/71/95/555457195.db2.gz CNVPBVBZIHAPQX-UHFFFAOYSA-N 1 0 490.626 1.555 50 0 JDAARO Cc1cc(=O)oc2cc(NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](C)NC(=O)[C@H](C)[NH3+])ccc12 ZINC000013538247 555488635 /nfs/dbraw/zinc/48/86/35/555488635.db2.gz FVRLYIFIDKXFHU-YRNRMSPPSA-N 1 0 464.522 1.619 50 0 JDAARO COc1ccc(C[N@H+]2CCc3nnc(CCNC(=O)c4ccoc4)n3CC2)c(OC)c1OC ZINC000019836033 555506791 /nfs/dbraw/zinc/50/67/91/555506791.db2.gz ZILZJACSGFMXHU-UHFFFAOYSA-N 1 0 455.515 1.928 50 0 JDAARO COc1ccc(S(=O)(=O)N2CCC([NH2+][C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 ZINC000019877374 555524272 /nfs/dbraw/zinc/52/42/72/555524272.db2.gz HRJRCVWJIZGKCB-HXUWFJFHSA-N 1 0 461.515 1.909 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)n1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000010049531 555607393 /nfs/dbraw/zinc/60/73/93/555607393.db2.gz NSAFBDJYALKWHC-UHFFFAOYSA-N 1 0 469.977 1.861 50 0 JDAARO C[NH2+]C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000013757285 555611228 /nfs/dbraw/zinc/61/12/28/555611228.db2.gz CCXXHIOAOJVUHK-GPHNJDIKSA-N 1 0 455.592 1.126 50 0 JDAARO CCOc1ccc(CC2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000020111213 555647832 /nfs/dbraw/zinc/64/78/32/555647832.db2.gz PWNCOATXLAOFTP-UXHICEINSA-N 1 0 492.576 1.946 50 0 JDAARO NC(=O)c1ccc(S(=O)(=O)N2CCC(C(=O)NC[C@H](c3ccco3)[NH+]3CCCC3)CC2)cc1 ZINC000014083424 555682351 /nfs/dbraw/zinc/68/23/51/555682351.db2.gz ZESMVEDPXRBPAU-HXUWFJFHSA-N 1 0 474.583 1.733 50 0 JDAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2cc(C)ccc2C(C)C)CC1 ZINC000010385555 555703723 /nfs/dbraw/zinc/70/37/23/555703723.db2.gz UPSTZCMJPRYIDF-GOSISDBHSA-N 1 0 484.601 1.437 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)CS(=O)(=O)Cc2nc(-c3cccc(OC)c3)oc2C)CC1 ZINC000020242008 555738345 /nfs/dbraw/zinc/73/83/45/555738345.db2.gz UBKFIDOICRSPGL-UHFFFAOYSA-N 1 0 478.615 1.717 50 0 JDAARO Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)NC[C@H]3C[N@H+](CC(C)C)CCO3)CC2)c(C)c1 ZINC000014241012 555742147 /nfs/dbraw/zinc/74/21/47/555742147.db2.gz XMFMLEUYQYOYEM-NRFANRHFSA-N 1 0 466.648 1.985 50 0 JDAARO O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCCC3)cc21)NCC[NH+]1CCCC1 ZINC000020279777 555750671 /nfs/dbraw/zinc/75/06/71/555750671.db2.gz WWZQQNARFJOLJN-UHFFFAOYSA-N 1 0 464.588 1.189 50 0 JDAARO C[C@@H](NC(=O)C(=O)NCC[NH+](C)C)[C@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 ZINC000020288533 555758051 /nfs/dbraw/zinc/75/80/51/555758051.db2.gz FZYDLALXAADWPS-DENIHFKCSA-N 1 0 457.644 1.790 50 0 JDAARO C[C@@H](NC(=O)C(=O)NCC[NH+](C)C)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 ZINC000020288978 555759299 /nfs/dbraw/zinc/75/92/99/555759299.db2.gz JPKUFDMYNRZSTQ-DYESRHJHSA-N 1 0 461.607 1.933 50 0 JDAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000020289292 555760260 /nfs/dbraw/zinc/76/02/60/555760260.db2.gz OYFXHNSARZHDQX-UHFFFAOYSA-N 1 0 458.566 1.800 50 0 JDAARO COc1ccccc1N1CCN([C@H](c2cccs2)[C@@H](C)NC(=O)C(=O)NCC[NH+](C)C)CC1 ZINC000020289599 555760890 /nfs/dbraw/zinc/76/08/90/555760890.db2.gz WVAOPPAHHYISKF-GCJKJVERSA-N 1 0 473.643 1.803 50 0 JDAARO COc1ccccc1NC(=O)CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cn2)CC1 ZINC000011403100 555777570 /nfs/dbraw/zinc/77/75/70/555777570.db2.gz UOQSNAGJGFIOLJ-UHFFFAOYSA-N 1 0 489.598 1.262 50 0 JDAARO CCC[NH+]1CCN(C(=O)CN2c3cc(S(=O)(=O)N(CC)CC)ccc3SCC2=O)CC1 ZINC000020355658 555784203 /nfs/dbraw/zinc/78/42/03/555784203.db2.gz UHDSIVNBPXPBOZ-UHFFFAOYSA-N 1 0 468.645 1.710 50 0 JDAARO CC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCCN1CC[NH+](C2CCCCC2)CC1 ZINC000020531871 555799643 /nfs/dbraw/zinc/79/96/43/555799643.db2.gz KPYAKMFEGCECRB-UHFFFAOYSA-N 1 0 460.619 1.697 50 0 biogenic JDAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)cc1)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000020565749 555820197 /nfs/dbraw/zinc/82/01/97/555820197.db2.gz WUTDGAAKTSBXDV-QPXQOZNCSA-N 1 0 455.898 1.655 50 0 JDAARO C[C@@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)cc2)C1=O ZINC000011858256 555837765 /nfs/dbraw/zinc/83/77/65/555837765.db2.gz YKNVRRZLFLDPLV-MRXNPFEDSA-N 1 0 478.596 1.552 50 0 JDAARO C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(N4C(=O)CCS4(=O)=O)cc3)cc2)CC1 ZINC000011858235 555837916 /nfs/dbraw/zinc/83/79/16/555837916.db2.gz HTPURGUWJXKJPH-UHFFFAOYSA-N 1 0 464.569 1.306 50 0 JDAARO Cc1cc(N2C(=O)CCS2(=O)=O)ccc1S(=O)(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000011904675 555853093 /nfs/dbraw/zinc/85/30/93/555853093.db2.gz ARBCXGIKISDJLA-UHFFFAOYSA-N 1 0 478.596 1.614 50 0 JDAARO CCOC(=O)[C@@H]1CCC[N@@H+](C2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)C1 ZINC000011913652 555863456 /nfs/dbraw/zinc/86/34/56/555863456.db2.gz YKARJDFHORWQKE-JOCHJYFZSA-N 1 0 472.630 1.993 50 0 JDAARO COc1ccc(N2C(=O)CCS2(=O)=O)cc1S(=O)(=O)NC[C@@H](c1ccccc1)[NH+]1CCCC1 ZINC000011997913 555880105 /nfs/dbraw/zinc/88/01/05/555880105.db2.gz ZAAUFCDDOSKHJP-IBGZPJMESA-N 1 0 493.607 1.877 50 0 JDAARO CCOC(=O)N1CCN(C(=O)c2ccc(N3CCC([NH2+]C[C@@H]4COCCO4)CC3)cc2)CC1 ZINC000012041128 555893796 /nfs/dbraw/zinc/89/37/96/555893796.db2.gz NDQPLKIHADUFFP-JOCHJYFZSA-N 1 0 460.575 1.575 50 0 JDAARO COc1cc(C(=O)N2CCN(c3cc(N4CCOCC4)nc(C)[nH+]3)CC2)cc(OC)c1OC ZINC000015671204 555927739 /nfs/dbraw/zinc/92/77/39/555927739.db2.gz RDHRXJAQSWGXDM-UHFFFAOYSA-N 1 0 457.531 1.610 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(CCCc2ccccc2)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022409196 555930024 /nfs/dbraw/zinc/93/00/24/555930024.db2.gz XIAJBYDEGDAGJR-UHFFFAOYSA-N 1 0 464.570 1.813 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(Cc2ccc(Cl)cc2)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022409210 555930143 /nfs/dbraw/zinc/93/01/43/555930143.db2.gz XGANYBNYXFGURW-UHFFFAOYSA-N 1 0 470.961 1.882 50 0 JDAARO COC(=O)c1c(OCCC[NH+](C)C)cc(=O)n2c1CCN(C(=O)c1cc(F)cc(F)c1)CC2 ZINC000012191045 555938100 /nfs/dbraw/zinc/93/81/00/555938100.db2.gz FVDWTTBUDNKWOS-UHFFFAOYSA-N 1 0 463.481 1.942 50 0 JDAARO CC(C)C[C@H](NC(=O)C[NH+](C)C)c1nnc2n1CCN(C(=O)c1coc3c1C(=O)CCC3)CC2 ZINC000012193892 555940405 /nfs/dbraw/zinc/94/04/05/555940405.db2.gz WEAVNUBBXBDBCG-KRWDZBQOSA-N 1 0 470.574 1.854 50 0 JDAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 ZINC000015677774 555941927 /nfs/dbraw/zinc/94/19/27/555941927.db2.gz DGRFUCSGKWVUEW-FQEVSTJZSA-N 1 0 450.605 1.056 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCC[NH+]3CCCCCC3)nn2C[C@@]1(C)C(=O)NCc1ccccc1 ZINC000015723791 555958737 /nfs/dbraw/zinc/95/87/37/555958737.db2.gz GKPCYTDDCCLHTF-VWLOTQADSA-N 1 0 466.586 1.650 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCC[NH+]3CCCCCC3)nn2C[C@@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000015723817 555958763 /nfs/dbraw/zinc/95/87/63/555958763.db2.gz STKLFTFXVHNVHS-VWLOTQADSA-N 1 0 484.576 1.789 50 0 JDAARO CC(C)CCNC(=O)[C@]1(C)Cn2nc(C(=O)NCCC[NH+]3CCCCCC3)cc2C(=O)N1C ZINC000015723762 555958784 /nfs/dbraw/zinc/95/87/84/555958784.db2.gz AOZXUQPVGFLMRX-DEOSSOPVSA-N 1 0 460.623 1.886 50 0 JDAARO Cc1oc2ncnc(N3CCOCC3)c2c1C(=O)N1CCC(C(N)=O)([NH+]2CCCCC2)CC1 ZINC000015727770 555966632 /nfs/dbraw/zinc/96/66/32/555966632.db2.gz HRGNXWUQNPJKOM-UHFFFAOYSA-N 1 0 456.547 1.314 50 0 JDAARO O=C([C@@H]1COc2cc(S(=O)(=O)N3CCC([NH+]4CCCCC4)CC3)ccc2O1)N1CCOCC1 ZINC000015733733 555979029 /nfs/dbraw/zinc/97/90/29/555979029.db2.gz YGLHZPMWBOITFG-QFIPXVFZSA-N 1 0 479.599 1.324 50 0 JDAARO COc1ccc(-c2noc(CN3CCC[C@H](C(=O)NCCN4CC[NH+](C)CC4)C3)n2)cc1OC ZINC000022937110 555989735 /nfs/dbraw/zinc/98/97/35/555989735.db2.gz RUNWBAXGLYPYJR-IBGZPJMESA-N 1 0 472.590 1.329 50 0 JDAARO C[NH+]1CCN(CCCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCC4)ccc32)CC1 ZINC000022937027 555989913 /nfs/dbraw/zinc/98/99/13/555989913.db2.gz GORSSZRZZDAMAI-UHFFFAOYSA-N 1 0 461.632 1.570 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)NCCCN1CC[NH+](CC)CC1)N2C(C)=O ZINC000022937777 555990555 /nfs/dbraw/zinc/99/05/55/555990555.db2.gz ORFPBARWSDEKQZ-QHCPKHFHSA-N 1 0 493.674 1.139 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)NCC[NH+]1CCCCCC1)N2C(C)=O ZINC000015776009 555995743 /nfs/dbraw/zinc/99/57/43/555995743.db2.gz URRBSNLYNLNZFE-JOCHJYFZSA-N 1 0 464.632 1.987 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)NCCC[NH+]1CCCC1)N2C(C)=O ZINC000015776008 555995762 /nfs/dbraw/zinc/99/57/62/555995762.db2.gz CFTLYYDIFADMDJ-NRFANRHFSA-N 1 0 450.605 1.597 50 0 JDAARO C[C@@H](NC(=O)C(=O)NCC[NH+](C)C)[C@@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 ZINC000023181153 556027565 /nfs/dbraw/zinc/02/75/65/556027565.db2.gz FZYDLALXAADWPS-KNQAVFIVSA-N 1 0 457.644 1.790 50 0 JDAARO CCCCn1c(N)c(N(CC)C(=O)CN2CCC[N@H+](Cc3ccccc3)CC2)c(=O)[nH]c1=O ZINC000023254008 556035195 /nfs/dbraw/zinc/03/51/95/556035195.db2.gz DZRJPQKXMUVTRJ-UHFFFAOYSA-N 1 0 456.591 1.480 50 0 JDAARO Cc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)CCC(=O)N2CC[NH2+]CC2)cc1C ZINC000015862649 556035823 /nfs/dbraw/zinc/03/58/23/556035823.db2.gz PBRBMHQTSKUERV-UHFFFAOYSA-N 1 0 450.605 1.129 50 0 JDAARO COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N2CC[NH2+]CC2)Cc2ccc(F)cc2)c1 ZINC000015864243 556038849 /nfs/dbraw/zinc/03/88/49/556038849.db2.gz NTXBNPWFPOVYGX-UHFFFAOYSA-N 1 0 451.520 1.466 50 0 JDAARO CCn1cnc2c1c(=O)n(CC(=O)NC[C@@H](c1ccccc1)[NH+](C)C)c(=O)n2Cc1ccccc1 ZINC000012556485 556042596 /nfs/dbraw/zinc/04/25/96/556042596.db2.gz AVRDMBUWNTXTLA-NRFANRHFSA-N 1 0 474.565 1.847 50 0 JDAARO CC[NH+]1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc(NC(C)=O)cc4)CC3)nn2)CC1 ZINC000015882344 556056214 /nfs/dbraw/zinc/05/62/14/556056214.db2.gz HSDISWOPFNVSEG-UHFFFAOYSA-N 1 0 473.603 1.088 50 0 JDAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000015890458 556061122 /nfs/dbraw/zinc/06/11/22/556061122.db2.gz PMXGGNXBMDGUKL-NRFANRHFSA-N 1 0 486.679 1.553 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCC[NH+]1C[C@H](C)C[C@@H](C)C1)C(=O)CO2 ZINC000015944106 556080152 /nfs/dbraw/zinc/08/01/52/556080152.db2.gz GJOPSIXMVAPZAN-RTBURBONSA-N 1 0 494.658 1.927 50 0 JDAARO CC(=O)Nc1ccc(S(=O)(=O)NCC(=O)NCC2([NH+]3CCOCC3)CCCCC2)cc1 ZINC000023702158 556084313 /nfs/dbraw/zinc/08/43/13/556084313.db2.gz PZTMILOZRVELFP-UHFFFAOYSA-N 1 0 452.577 1.075 50 0 JDAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CN2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1 ZINC000023718541 556085377 /nfs/dbraw/zinc/08/53/77/556085377.db2.gz QNHLQWZXQCMKRZ-HSZRJFAPSA-N 1 0 492.686 1.345 50 0 JDAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21 ZINC000015956658 556088718 /nfs/dbraw/zinc/08/87/18/556088718.db2.gz MARVFLGYQKGNLD-QYUDBREXSA-N 1 0 452.898 1.526 50 0 biogenic JDAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015957699 556089520 /nfs/dbraw/zinc/08/95/20/556089520.db2.gz YUVYOMNLDQYVSI-SYSFZUQMSA-N 1 0 466.925 1.835 50 0 biogenic JDAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015957700 556089541 /nfs/dbraw/zinc/08/95/41/556089541.db2.gz YUVYOMNLDQYVSI-BKJGLDIHSA-N 1 0 466.925 1.835 50 0 biogenic JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3cc(Cl)cc(C)c3NC2=O)cc1 ZINC000015958087 556089562 /nfs/dbraw/zinc/08/95/62/556089562.db2.gz APMNJQBDRKMCMF-UJAPCULTSA-N 1 0 496.951 1.843 50 0 biogenic JDAARO CCc1ccc2c(c1)[C@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000015967529 556093752 /nfs/dbraw/zinc/09/37/52/556093752.db2.gz HPIKHOPINITKBX-OFCWLIIESA-N 1 0 490.516 1.164 50 0 biogenic JDAARO CCc1ccc2c(c1)[C@@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000015967535 556093896 /nfs/dbraw/zinc/09/38/96/556093896.db2.gz HPIKHOPINITKBX-WGXFTBGVSA-N 1 0 490.516 1.164 50 0 biogenic JDAARO CCc1cccc2c1NC(=O)[C@@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015968232 556094128 /nfs/dbraw/zinc/09/41/28/556094128.db2.gz XZVNHJQQBSYOER-GPNHVJLWSA-N 1 0 490.516 1.164 50 0 biogenic JDAARO CCc1cccc2c1NC(=O)[C@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015968234 556094606 /nfs/dbraw/zinc/09/46/06/556094606.db2.gz XZVNHJQQBSYOER-WYMULPSZSA-N 1 0 490.516 1.164 50 0 biogenic JDAARO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015969831 556095656 /nfs/dbraw/zinc/09/56/56/556095656.db2.gz JUVLATIZOPKNKU-XVIHEJCXSA-N 1 0 480.952 1.877 50 0 biogenic JDAARO Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000016010106 556109392 /nfs/dbraw/zinc/10/93/92/556109392.db2.gz LFVQUYLHZNMUQF-WKVINZIJSA-N 1 0 464.497 1.629 50 0 JDAARO Cc1cc(Cl)cc2c1NC(=O)[C@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000016010301 556110237 /nfs/dbraw/zinc/11/02/37/556110237.db2.gz JRGUGONXPQSHRF-BKJGLDIHSA-N 1 0 484.915 1.974 50 0 JDAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(c3ccccc3C(F)(F)F)C(=O)[C@@H]21 ZINC000016011506 556110622 /nfs/dbraw/zinc/11/06/22/556110622.db2.gz PNLCAMBGKHSVRN-TVZIFOOBSA-N 1 0 472.423 1.896 50 0 JDAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000016021326 556113681 /nfs/dbraw/zinc/11/36/81/556113681.db2.gz HORZZVNURILUKR-QLBZUPSYSA-N 1 0 450.470 1.054 50 0 JDAARO CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@@]21c2cc(Br)ccc2NC1=O ZINC000016022199 556114679 /nfs/dbraw/zinc/11/46/79/556114679.db2.gz VEPWKNYQCGCHHZ-AUKZQPGHSA-N 1 0 463.332 1.234 50 0 JDAARO CCc1cccc2c1NC(=O)[C@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000016032916 556116975 /nfs/dbraw/zinc/11/69/75/556116975.db2.gz KFXHRMAUVDSABR-PTNLABRWSA-N 1 0 460.534 1.478 50 0 biogenic JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3cccc(C)c3NC2=O)cc1 ZINC000016033038 556117395 /nfs/dbraw/zinc/11/73/95/556117395.db2.gz JRIUJIJAVODGTL-WKVINZIJSA-N 1 0 462.506 1.190 50 0 biogenic JDAARO O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000024836006 556159062 /nfs/dbraw/zinc/15/90/62/556159062.db2.gz WSEVYKCKPYCYAV-IBGZPJMESA-N 1 0 476.624 1.585 50 0 JDAARO CCC(CC)[C@H](CNC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1)[NH+]1CCOCC1 ZINC000012983823 556177094 /nfs/dbraw/zinc/17/70/94/556177094.db2.gz MGEOTEHSKHREBQ-NRFANRHFSA-N 1 0 482.647 1.644 50 0 JDAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1 ZINC000025139869 556180754 /nfs/dbraw/zinc/18/07/54/556180754.db2.gz FAILHCROPVIOQL-JOCHJYFZSA-N 1 0 478.659 1.938 50 0 JDAARO COc1cc(C(=O)N2CCN(c3nc(N4CCN(C)CC4)cc(C)[nH+]3)CC2)cc(OC)c1OC ZINC000017012225 556202068 /nfs/dbraw/zinc/20/20/68/556202068.db2.gz OMTGRUJVIWNCLY-UHFFFAOYSA-N 1 0 470.574 1.525 50 0 JDAARO COc1ccc(CCN2C(=O)NC(=O)[C@]3(Cc4ccccc4N4CC[N@H+](C)C[C@@H]43)C2=O)cc1OC ZINC000017015729 556204533 /nfs/dbraw/zinc/20/45/33/556204533.db2.gz OBSBAIOQIIZYQT-ATIYNZHBSA-N 1 0 478.549 1.892 50 0 JDAARO O=C(CN1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000013120670 556333504 /nfs/dbraw/zinc/33/35/04/556333504.db2.gz SKAVQZWXFBIKRV-UHFFFAOYSA-N 1 0 499.077 1.798 50 0 JDAARO COc1ccc(CC2(C[N@@H+]3C[C@H]4C[C@@H](C3)c3cccc(=O)n3C4)C(=O)N(C)C(=O)N(C)C2=O)cc1 ZINC000019703048 556360661 /nfs/dbraw/zinc/36/06/61/556360661.db2.gz MPSIKNFPTHKSLH-MOPGFXCFSA-N 1 0 478.549 1.556 50 0 biogenic JDAARO CC[NH+]1CCN([C@@H](CNC(=O)c2cccc(N3C(=O)CCS3(=O)=O)c2)c2ccccc2)CC1 ZINC000019819074 556387388 /nfs/dbraw/zinc/38/73/88/556387388.db2.gz QNAJBJCPUUVSSD-QFIPXVFZSA-N 1 0 470.595 1.862 50 0 JDAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)C1 ZINC000032899338 556526980 /nfs/dbraw/zinc/52/69/80/556526980.db2.gz OLDWJBALNCHKAN-INIZCTEOSA-N 1 0 488.614 1.257 50 0 JDAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)CSc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)C1 ZINC000032899339 556527051 /nfs/dbraw/zinc/52/70/51/556527051.db2.gz OLDWJBALNCHKAN-MRXNPFEDSA-N 1 0 488.614 1.257 50 0 JDAARO COc1ccc([C@H](CNC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)[NH+]2CCCCC2)cc1 ZINC000032902058 556529159 /nfs/dbraw/zinc/52/91/59/556529159.db2.gz MAZQBRMEZZIFNU-FQEVSTJZSA-N 1 0 451.527 1.598 50 0 JDAARO CC[NH+]1CCN(Cc2ccc(NC(=O)C(=O)NCc3ccc(Cn4cncn4)cc3)cc2)CC1 ZINC000032937338 556552368 /nfs/dbraw/zinc/55/23/68/556552368.db2.gz UXMZMVLVNPGJEZ-UHFFFAOYSA-N 1 0 461.570 1.719 50 0 JDAARO CC(=O)N1CCSc2ccc(S(=O)(=O)N3CCC([N@H+](C)CCN4CCOCC4)CC3)cc21 ZINC000032943771 556555971 /nfs/dbraw/zinc/55/59/71/556555971.db2.gz XHOWYRKUSPTXSP-UHFFFAOYSA-N 1 0 482.672 1.562 50 0 JDAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C1CCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)CO3)CC1 ZINC000032958617 556573054 /nfs/dbraw/zinc/57/30/54/556573054.db2.gz ZQQPLGCVOAWBRA-KRWDZBQOSA-N 1 0 464.588 1.327 50 0 JDAARO C[NH+](C)CCN/C=C1\c2ccccc2C(=O)N(c2ccc(S(=O)(=O)N3CCOCC3)cc2)C1=O ZINC000025561409 563020434 /nfs/dbraw/zinc/02/04/34/563020434.db2.gz OJAVEBIBBJALSD-OQKWZONESA-N 1 0 484.578 1.387 50 0 JDAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccc(F)cc2)CC1 ZINC000056896229 563206174 /nfs/dbraw/zinc/20/61/74/563206174.db2.gz UKESUXSQDIJZPE-HSZRJFAPSA-N 1 0 470.593 1.658 50 0 JDAARO Cn1c2nc3n(c2c(=O)n(C)c1=O)CC(c1ccc(Cl)cc1)=NN3CC[NH+]1CCCCC1 ZINC000008704315 569593742 /nfs/dbraw/zinc/59/37/42/569593742.db2.gz YDZLBDLOSOFMHV-UHFFFAOYSA-N 1 0 455.950 1.797 50 0 JDAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(C[C@H](O)COc3ccccc3)c2c(=O)[nH]c1=O ZINC000056968137 569593836 /nfs/dbraw/zinc/59/38/36/569593836.db2.gz KITQFTYVODAWMK-FQEVSTJZSA-N 1 0 490.564 1.185 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)n1CC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000008709884 569595613 /nfs/dbraw/zinc/59/56/13/569595613.db2.gz WHCIBHLNGNIZRD-UHFFFAOYSA-N 1 0 455.950 1.470 50 0 JDAARO C[NH+]1CCN(CCCNC(=O)CC2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 ZINC000032974056 569605360 /nfs/dbraw/zinc/60/53/60/569605360.db2.gz BUHJUIJGUIZYHO-UHFFFAOYSA-N 1 0 457.040 1.885 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)CC2CCN(C(=O)c3cc(OC)c(OC)c(OC)c3)CC2)CC1 ZINC000032974302 569605409 /nfs/dbraw/zinc/60/54/09/569605409.db2.gz FFRWNNYYXNXEEO-UHFFFAOYSA-N 1 0 476.618 1.708 50 0 JDAARO C[NH+]1CCN(CCNC(=O)CSCc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1 ZINC000032987183 569609229 /nfs/dbraw/zinc/60/92/29/569609229.db2.gz RZPQNLUORCJDBR-UHFFFAOYSA-N 1 0 452.581 1.526 50 0 JDAARO COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)[NH+]2CCCC2)cc1 ZINC000061718315 569609083 /nfs/dbraw/zinc/60/90/83/569609083.db2.gz OUEHGWDXEXGNGI-NRFANRHFSA-N 1 0 451.527 1.777 50 0 JDAARO C[NH+]1CCN(CCCNC(=O)COCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1 ZINC000032987551 569609504 /nfs/dbraw/zinc/60/95/04/569609504.db2.gz CPBYRKOLAIDDDD-UHFFFAOYSA-N 1 0 466.995 1.714 50 0 JDAARO C[NH+]1CCN(CCNC(=O)COCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)CC1 ZINC000032987562 569609580 /nfs/dbraw/zinc/60/95/80/569609580.db2.gz KNOOPFBFROHOHN-UHFFFAOYSA-N 1 0 452.968 1.324 50 0 JDAARO O=C(Nc1ccc(N2CC[NH+](C3CC3)CC2)cc1)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000062620942 569613339 /nfs/dbraw/zinc/61/33/39/569613339.db2.gz SWNNTQWXHKYRJW-UHFFFAOYSA-N 1 0 483.594 1.344 50 0 JDAARO C[C@@H]([NH2+]CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1 ZINC000062734733 569614814 /nfs/dbraw/zinc/61/48/14/569614814.db2.gz NRYDPRBSGSOEFW-LJQANCHMSA-N 1 0 488.610 1.833 50 0 JDAARO C[C@@H]1CCC[N@H+](CCCNC(=O)CCC(=O)N2CCc3c(c(C(=O)N4CCCC4)nn3C)C2)C1 ZINC000064565474 569618904 /nfs/dbraw/zinc/61/89/04/569618904.db2.gz ZLLWEZHXICLNPW-LJQANCHMSA-N 1 0 472.634 1.559 50 0 JDAARO CC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCC[N@@H+]3CCC[C@H](C)C3)ccc21 ZINC000033023991 569619759 /nfs/dbraw/zinc/61/97/59/569619759.db2.gz UTMNXZMCYMKGPC-KRWDZBQOSA-N 1 0 450.609 1.871 50 0 JDAARO CC(C)n1nnc2cc(S(=O)(=O)N(C)CC(=O)NCCC[N@@H+]3CCC[C@@H](C)C3)ccc21 ZINC000033023988 569619775 /nfs/dbraw/zinc/61/97/75/569619775.db2.gz UTMNXZMCYMKGPC-QGZVFWFLSA-N 1 0 450.609 1.871 50 0 JDAARO CC(C)[N@H+](C)C[C@H](O)CN1CCN(Cc2nc(C(=O)NCc3ccc4c(c3)OCO4)co2)CC1 ZINC000034677222 569641709 /nfs/dbraw/zinc/64/17/09/569641709.db2.gz UCXNMDTUSGAQCD-IBGZPJMESA-N 1 0 473.574 1.152 50 0 JDAARO CCN(CC)C(=O)[C@@H]1CCCN(C(=O)c2coc(CN3CC[NH+](C[C@H](O)C(C)C)CC3)n2)C1 ZINC000034677672 569641948 /nfs/dbraw/zinc/64/19/48/569641948.db2.gz CHYRWRRLWUYIPO-CTNGQTDRSA-N 1 0 463.623 1.530 50 0 JDAARO CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4cccc(OC)c4)CC3)co2)CC1 ZINC000034677748 569642165 /nfs/dbraw/zinc/64/21/65/569642165.db2.gz CFAVAVBLYDFVLZ-NRFANRHFSA-N 1 0 471.602 1.924 50 0 JDAARO CC(C)OC[C@@H](O)CN1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCC4)CC3)co2)CC1 ZINC000034677815 569642171 /nfs/dbraw/zinc/64/21/71/569642171.db2.gz CCAGCEXBOVIAHU-NRFANRHFSA-N 1 0 463.623 1.279 50 0 JDAARO 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0 560.666 1.385 50 0 biogenic JDAARO C[NH2+]C[C@H](O)[C@H](O)[C@@H](O)[C@H](O)COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 ZINC000239030592 570048581 /nfs/dbraw/zinc/04/85/81/570048581.db2.gz CCXXHIOAOJVUHK-UDKICSLYSA-N 1 0 455.592 1.126 50 0 JDAARO CCC[C@@H]1C[C@H](C(=O)N[C@]2([C@H](C)OC(C)=O)O[C@H](SC)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)[N@H+](C)C1 ZINC000239038372 570048588 /nfs/dbraw/zinc/04/85/88/570048588.db2.gz DARVXQDVSMWTSV-FYXJEYQUSA-N 1 0 560.666 1.385 50 0 biogenic JDAARO CC[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3N2CN2C(=O)C(=O)N(CC(C)C)C2=O)CC1 ZINC000239672574 570052602 /nfs/dbraw/zinc/05/26/02/570052602.db2.gz BTXTUSMMHSZBPV-TYPHKJRUSA-N 1 0 475.634 1.967 50 0 JDAARO CCc1ccc(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)CC[N@@H+]2CCCC[C@H]2C)cc1 ZINC000245237916 570057352 /nfs/dbraw/zinc/05/73/52/570057352.db2.gz IAVXNLWUYUKFBV-HXUWFJFHSA-N 1 0 450.649 1.936 50 0 JDAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@H]2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)[C@@H]12 ZINC000245245181 570058884 /nfs/dbraw/zinc/05/88/84/570058884.db2.gz BHUSXOJVEMCTOU-FCQWJQKHSA-N 1 0 456.861 1.670 50 0 JDAARO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](CCC(N)=O)[NH2+][C@@]3(c4ccccc4NC3=O)[C@H]2C1=O ZINC000245247247 570059395 /nfs/dbraw/zinc/05/93/95/570059395.db2.gz SQBOHWGUONPFGM-HXHYMRLSSA-N 1 0 468.897 1.539 50 0 JDAARO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12 ZINC000245318910 570064017 /nfs/dbraw/zinc/06/40/17/570064017.db2.gz XIORALMPLAEYAS-FIXDAVPBSA-N 1 0 467.909 1.934 50 0 JDAARO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 ZINC000245318912 570064103 /nfs/dbraw/zinc/06/41/03/570064103.db2.gz XIORALMPLAEYAS-ZSTWQFLISA-N 1 0 467.909 1.934 50 0 JDAARO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@H]12 ZINC000245318911 570064124 /nfs/dbraw/zinc/06/41/24/570064124.db2.gz XIORALMPLAEYAS-KTIHBUSBSA-N 1 0 467.909 1.934 50 0 JDAARO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000245380657 570067511 /nfs/dbraw/zinc/06/75/11/570067511.db2.gz FWMXFYXVIUBEJA-ZWKOTPCHSA-N 1 0 478.615 1.913 50 0 JDAARO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@H]12 ZINC000247814880 570069767 /nfs/dbraw/zinc/06/97/67/570069767.db2.gz FRZXJZPCLKMHAP-KTIHBUSBSA-N 1 0 467.909 1.934 50 0 JDAARO C[C@@H](C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)N(C)C[C@H]1COc2ccccc2O1 ZINC000248104119 570074200 /nfs/dbraw/zinc/07/42/00/570074200.db2.gz IHRBPIWOZCOWQD-HKUYNNGSSA-N 1 0 475.567 1.806 50 0 JDAARO COc1cccc(N2CC[NH+](CCCNC(=O)c3cc(S(N)(=O)=O)ccc3OC)CC2)c1 ZINC000252497365 570082134 /nfs/dbraw/zinc/08/21/34/570082134.db2.gz QEXXFKYCVPLXCA-UHFFFAOYSA-N 1 0 462.572 1.293 50 0 JDAARO O=C([C@@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CC[NH+](CC2CCOCC2)CC1 ZINC000253427879 570098919 /nfs/dbraw/zinc/09/89/19/570098919.db2.gz OKLKNCGMCQQUAR-IBGZPJMESA-N 1 0 472.007 1.300 50 0 JDAARO CC[NH+](CC)CCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc21 ZINC000003660358 194354896 /nfs/dbraw/zinc/35/48/96/194354896.db2.gz XTLPABCVJXNTHL-UHFFFAOYSA-N 1 0 451.527 1.582 50 0 JDAARO CC[NH+](CC)CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2OC)c(=O)c2ccccc21 ZINC000009775931 194953374 /nfs/dbraw/zinc/95/33/74/194953374.db2.gz PGJANKFNFGCXFM-UHFFFAOYSA-N 1 0 495.580 1.981 50 0 JDAARO Cn1cc(S(=O)(=O)N2CCC(C(=O)NC[C@@H](c3ccco3)[NH+]3CCCCC3)CC2)cc1C(N)=O ZINC000009912745 195022045 /nfs/dbraw/zinc/02/20/45/195022045.db2.gz RIDNAICBFLUZIN-FQEVSTJZSA-N 1 0 491.614 1.461 50 0 JDAARO CC[N@@H+]1CCC[C@H]1CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21 ZINC000009962962 195039833 /nfs/dbraw/zinc/03/98/33/195039833.db2.gz ISPMYWRRTYDCED-SFHVURJKSA-N 1 0 478.615 1.433 50 0 JDAARO O=C(C[NH2+]CCCN1CCOCC1)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1Cl ZINC000012600671 195046035 /nfs/dbraw/zinc/04/60/35/195046035.db2.gz CRSOVSLWDBHSSJ-UHFFFAOYSA-N 1 0 459.012 1.765 50 0 JDAARO CCCn1c(CCC(=O)Nc2ccc(N3CC[NH+](C)CC3)nc2)nc2cc(S(N)(=O)=O)ccc21 ZINC000012613725 195054398 /nfs/dbraw/zinc/05/43/98/195054398.db2.gz VCPVJTASDXKVPE-UHFFFAOYSA-N 1 0 485.614 1.812 50 0 JDAARO O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012683876 195085309 /nfs/dbraw/zinc/08/53/09/195085309.db2.gz FDJRFBMRNADSFY-JOCHJYFZSA-N 1 0 484.622 1.690 50 0 JDAARO O=S(=O)(NCc1ccccc1C[NH+]1CCCC1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000012683691 195085420 /nfs/dbraw/zinc/08/54/20/195085420.db2.gz MNWZPPSBKVCDMJ-UHFFFAOYSA-N 1 0 479.624 1.782 50 0 JDAARO C[C@H](C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)[NH+]1CCC(C(=O)NCc2ccccc2)CC1 ZINC000012797519 195136949 /nfs/dbraw/zinc/13/69/49/195136949.db2.gz RKJNZKKVZCQRHV-OAQYLSRUSA-N 1 0 498.649 1.936 50 0 JDAARO COc1ccccc1CNC(=O)[C@@H](C)NC(=O)C1CCN(C(=O)[C@@H]([NH3+])CCSC)CC1 ZINC000012869782 195163000 /nfs/dbraw/zinc/16/30/00/195163000.db2.gz VOGUXYYEECPXQO-QAPCUYQASA-N 1 0 450.605 1.135 50 0 biogenic JDAARO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)N4CC[NH2+]CC4)cc1)N(C)CC3)OCO2 ZINC000012889820 195172254 /nfs/dbraw/zinc/17/22/54/195172254.db2.gz XIENNWRRBCGZGL-HXUWFJFHSA-N 1 0 477.525 1.022 50 0 biogenic JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3ccc(C)c(C)c3NC2=O)cc1 ZINC000020611063 195184561 /nfs/dbraw/zinc/18/45/61/195184561.db2.gz RQIONDPFZNNKIT-VLMJQKPGSA-N 1 0 476.533 1.498 50 0 biogenic JDAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@]21c2cccc(C)c2NC1=O ZINC000020611483 195185273 /nfs/dbraw/zinc/18/52/73/195185273.db2.gz CKTMFWXZDIHQKN-KHTISZTLSA-N 1 0 462.506 1.190 50 0 biogenic JDAARO Cn1c2ccc(S(=O)(=O)NCCC(=O)N3CCC([NH+]4CCCCC4)CC3)cc2oc1=O ZINC000020860060 195233216 /nfs/dbraw/zinc/23/32/16/195233216.db2.gz GMRZQJORKGYGCO-UHFFFAOYSA-N 1 0 450.561 1.277 50 0 JDAARO CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)N1CC[NH+](C2CCCCC2)CC1 ZINC000020982345 195259311 /nfs/dbraw/zinc/25/93/11/195259311.db2.gz DBZIGPIGCRGPOT-UHFFFAOYSA-N 1 0 468.620 1.906 50 0 JDAARO O=C(CN1C(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc21)N1CC[NH+](C2CCCC2)CC1 ZINC000020923178 195248533 /nfs/dbraw/zinc/24/85/33/195248533.db2.gz LRDFXWFQBXJPHH-UHFFFAOYSA-N 1 0 490.626 1.673 50 0 JDAARO COC(=O)c1ccc(C[N@H+]2CCc3nnc(CCNC(=O)COc4ccccc4)n3CC2)cc1 ZINC000020997322 195264857 /nfs/dbraw/zinc/26/48/57/195264857.db2.gz JYWYQNGNHDXJJT-UHFFFAOYSA-N 1 0 463.538 1.861 50 0 JDAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)NCC[NH+]1CCCCC1 ZINC000021023067 195268155 /nfs/dbraw/zinc/26/81/55/195268155.db2.gz PRFZYEZWGVZCSN-QFIPXVFZSA-N 1 0 462.616 1.741 50 0 JDAARO C[NH+]1CCN(CCNC(=O)CCc2nnc3ccc(NCc4ccccc4Cl)nn32)CC1 ZINC000021024020 195268693 /nfs/dbraw/zinc/26/86/93/195268693.db2.gz ZQJBMZIKXJFKLV-UHFFFAOYSA-N 1 0 456.982 1.686 50 0 JDAARO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)[C@@H]1CCCN(S(=O)(=O)N2CCCCC2)C1 ZINC000021527788 195306243 /nfs/dbraw/zinc/30/62/43/195306243.db2.gz LRRYWBPMPLLUGV-JOCHJYFZSA-N 1 0 483.723 1.886 50 0 JDAARO CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCC[NH+](CC(C)C)CC(C)C ZINC000021887796 195325419 /nfs/dbraw/zinc/32/54/19/195325419.db2.gz LBRRVKAUABMWRE-UHFFFAOYSA-N 1 0 457.637 1.774 50 0 biogenic JDAARO CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCC[N@H+](C)Cc1ccccc1 ZINC000021887755 195325549 /nfs/dbraw/zinc/32/55/49/195325549.db2.gz GCICGOVXQRSNHS-UHFFFAOYSA-N 1 0 463.600 1.682 50 0 biogenic JDAARO CCn1ccc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCN4CC[NH+](CC)CC4)C3)ccc21 ZINC000021938102 195337736 /nfs/dbraw/zinc/33/77/36/195337736.db2.gz YXIDSODJHGPGRQ-OAQYLSRUSA-N 1 0 475.659 1.816 50 0 JDAARO C[C@H]1C[NH+](CC2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)C[C@H](C)O1 ZINC000058393971 195378889 /nfs/dbraw/zinc/37/88/89/195378889.db2.gz UODLUPLAZORZIV-OALUTQOASA-N 1 0 465.616 1.669 50 0 JDAARO C[C@@H]1CCCC[C@@]12NC(=O)N(CC(=O)Nc1ccc(C[N@@H+]3CCC[C@H](C(N)=O)C3)cc1)C2=O ZINC000058427346 195379149 /nfs/dbraw/zinc/37/91/49/195379149.db2.gz KAFPOWARYRQOOT-SDWUMEBZSA-N 1 0 455.559 1.823 50 0 JDAARO C[NH+](C)CCn1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)n1 ZINC000058130631 195365009 /nfs/dbraw/zinc/36/50/09/195365009.db2.gz WMQLTPVIRJUWGK-UHFFFAOYSA-N 1 0 463.560 1.255 50 0 JDAARO CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@@H]3CCC[N@H+](CC)C3)CC2)cc1OCC ZINC000058155733 195367171 /nfs/dbraw/zinc/36/71/71/195367171.db2.gz OPHDRGGHXYJMRU-GOSISDBHSA-N 1 0 468.620 1.984 50 0 JDAARO COc1ccc([C@@H](CN2CC[NH+](C)CC2)NC(=O)CSCC(=O)Nc2cc(C)on2)cc1 ZINC000058200949 195373280 /nfs/dbraw/zinc/37/32/80/195373280.db2.gz IJRJSFHECZHUHJ-LJQANCHMSA-N 1 0 461.588 1.768 50 0 JDAARO Cc1nc(S(=O)(=O)N2CCC(C(=O)N3CCC[N@H+](Cc4ccccc4)CC3)CC2)cn1C ZINC000058265910 195375509 /nfs/dbraw/zinc/37/55/09/195375509.db2.gz RXGTZUPPBVYLPQ-UHFFFAOYSA-N 1 0 459.616 1.864 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCC[C@H](C[NH+]3CCC(C)CC3)C2)c1 ZINC000058265270 195375618 /nfs/dbraw/zinc/37/56/18/195375618.db2.gz WHUNURNZGQYTLJ-HXUWFJFHSA-N 1 0 466.648 1.849 50 0 JDAARO Cc1nn(-c2ccccc2)c2c1nc(CCC(=O)NCCCN1CC[NH+](C)CC1)c(=O)n2C ZINC000021640899 195318749 /nfs/dbraw/zinc/31/87/49/195318749.db2.gz YZDIBHKVJMUDET-UHFFFAOYSA-N 1 0 451.575 1.114 50 0 JDAARO CCn1c2c(nc(CCC(=O)NCCN3CC[NH+](C)CC3)c1=O)c(C)nn2-c1ccccc1 ZINC000021641266 195319088 /nfs/dbraw/zinc/31/90/88/195319088.db2.gz YVYWTNPZQKGIAI-UHFFFAOYSA-N 1 0 451.575 1.207 50 0 JDAARO CC[C@]12C=CC[N@@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@H]32 ZINC000059065349 195387163 /nfs/dbraw/zinc/38/71/63/195387163.db2.gz CXBGOBGJHGGWIE-BYYILIDTSA-N 1 0 456.539 1.641 50 0 in-vitro JDAARO COc1ccc(C(=O)N2[C@H](C(=O)NCC[NH+](C)C)COC23CCN(C(=O)C(C)C)CC3)cc1 ZINC000096274712 130006519 /nfs/dbraw/zinc/00/65/19/130006519.db2.gz JSIQMEFICKYAHT-FQEVSTJZSA-N 1 0 460.575 1.189 50 0 JDAARO CC(C)CCNC(=O)[C@]1(C)Cn2nc(C(=O)N3CC[NH+](C4CCCCC4)CC3)cc2C(=O)N1C ZINC000021875917 519661858 /nfs/dbraw/zinc/66/18/58/519661858.db2.gz BIMBDUAQEYMKON-VWLOTQADSA-N 1 0 472.634 1.980 50 0 JDAARO CCC[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)c3cc(C(=O)N4CCCC4)n(C)c3)CC2)CC1 ZINC000065005009 519855387 /nfs/dbraw/zinc/85/53/87/519855387.db2.gz NQRZOYZTDWAOQE-UHFFFAOYSA-N 1 0 479.647 1.216 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)C2CCN(c3nc4cccnc4n(C)c3=O)CC2)CC1 ZINC000033259092 519857620 /nfs/dbraw/zinc/85/76/20/519857620.db2.gz NGPXBHFQEDJFMH-UHFFFAOYSA-N 1 0 455.607 1.079 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)C2CCN(c3nnc(N4CCCC4=O)s3)CC2)CC1 ZINC000020466549 519857757 /nfs/dbraw/zinc/85/77/57/519857757.db2.gz BRNRGDRLAQTITA-UHFFFAOYSA-N 1 0 463.652 1.415 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)[C@H]2CCCN(c3nn4c(nc(C)cc4=O)s3)C2)CC1 ZINC000020416661 519858150 /nfs/dbraw/zinc/85/81/50/519858150.db2.gz PWNBSWBTWYFIRC-SFHVURJKSA-N 1 0 461.636 1.210 50 0 JDAARO CCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2C)c1 ZINC000033033524 519874576 /nfs/dbraw/zinc/87/45/76/519874576.db2.gz MNPPIYBQEUNGLW-UHFFFAOYSA-N 1 0 487.626 1.804 50 0 JDAARO CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(C)C(=S)N2CCC[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000004176753 520390230 /nfs/dbraw/zinc/39/02/30/520390230.db2.gz FUKSROHDWHEPKF-FQEVSTJZSA-N 1 0 489.642 1.819 50 0 JDAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3ccc(OC)cc3OC)nn2)CC1)C(C)=O ZINC000036083290 520641685 /nfs/dbraw/zinc/64/16/85/520641685.db2.gz OGNVKHLGUSJDNI-UHFFFAOYSA-N 1 0 498.628 2.000 50 0 JDAARO CC[NH+](CC)CCNC(=O)CN1c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC[C@H]2C1=O ZINC000064966338 520671046 /nfs/dbraw/zinc/67/10/46/520671046.db2.gz RNHHRYLZGIZDQW-IBGZPJMESA-N 1 0 465.620 1.100 50 0 JDAARO CC[NH+](CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1 ZINC000019833526 520692734 /nfs/dbraw/zinc/69/27/34/520692734.db2.gz ILOYLPXXXRDUDA-HNNXBMFYSA-N 1 0 464.954 1.683 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+]1CCCC1)C(=O)[C@H]1CCCCN21 ZINC000064966533 520811386 /nfs/dbraw/zinc/81/13/86/520811386.db2.gz SZTOUAVJLPOIRI-OAQYLSRUSA-N 1 0 491.658 1.635 50 0 JDAARO CCOC(=O)N1CCC([NH+]2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCC(C)C)CC1 ZINC000014536447 520923714 /nfs/dbraw/zinc/92/37/14/520923714.db2.gz BLWNJBMHGLLUER-UHFFFAOYSA-N 1 0 451.568 1.238 50 0 JDAARO CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](C(=O)NCCN3CC[NH+](CC)CC3)C2)c1C ZINC000035482214 521377673 /nfs/dbraw/zinc/37/76/73/521377673.db2.gz TXOMIFJBTGTUOC-IBGZPJMESA-N 1 0 461.607 1.414 50 0 JDAARO CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@@H](C(=O)NCCN3CC[NH+](CC)CC3)C2)c1C ZINC000035482213 521377713 /nfs/dbraw/zinc/37/77/13/521377713.db2.gz TXOMIFJBTGTUOC-LJQANCHMSA-N 1 0 461.607 1.414 50 0 JDAARO CCCc1ccc(S(=O)(=O)Nc2cc(C(=O)N(C)CC(=O)NC)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033630 521412808 /nfs/dbraw/zinc/41/28/08/521412808.db2.gz TWLRSPOVJPWWMQ-UHFFFAOYSA-N 1 0 487.626 1.668 50 0 JDAARO CCN1C(=O)c2cc(C(=O)NCC[NH+]3CCCCCC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000033249948 521536339 /nfs/dbraw/zinc/53/63/39/521536339.db2.gz VKYJBTHRVNBFLV-DEOSSOPVSA-N 1 0 458.607 1.782 50 0 JDAARO 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PZQWGNFRQTVRRH-RPWUZVMVSA-N 1 0 457.615 1.690 50 0 JDAARO COc1ccc([C@H](CNC(=O)C(=O)Nc2ccc(OC)c(OC)c2)N2CC[NH+](C)CC2)cc1 ZINC000022795578 525354460 /nfs/dbraw/zinc/35/44/60/525354460.db2.gz ISUSMSMJSJTUBV-FQEVSTJZSA-N 1 0 456.543 1.756 50 0 JDAARO Cc1[nH]c(C(=O)N2CCC[C@@H](C(=O)NCCN3CC[NH+](C)CC3)C2)c(C)c1C(=O)OC(C)C ZINC000035482256 525410555 /nfs/dbraw/zinc/41/05/55/525410555.db2.gz OWDXSUBKMZFRIT-LJQANCHMSA-N 1 0 461.607 1.413 50 0 JDAARO CSCC[C@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N1CCC2(CC1)[NH2+]CCc1nc[nH]c12 ZINC000008791949 525590856 /nfs/dbraw/zinc/59/08/56/525590856.db2.gz JOQLYPKTYMZWDF-KRWDZBQOSA-N 1 0 471.583 1.654 50 0 biogenic JDAARO Cc1c(N2CCC(C(=O)NCCC[NH+]3CCCC3)CC2)c(=O)n(C)c(=O)n1-c1ccccc1 ZINC000033258761 525824102 /nfs/dbraw/zinc/82/41/02/525824102.db2.gz LEADFHNJWSASRI-UHFFFAOYSA-N 1 0 453.587 1.663 50 0 JDAARO Cc1ccc(-n2nc(-c3noc(C(=O)NCCC[NH+]4CCCCCC4)n3)c(=O)n(C)c2=O)cc1 ZINC000045946823 525922984 /nfs/dbraw/zinc/92/29/84/525922984.db2.gz HTCIQGIECRUJME-UHFFFAOYSA-N 1 0 467.530 1.286 50 0 JDAARO Cc1ccc(-n2nc(C(=O)NCC[NH+](C)C)c(=O)n(Cc3ccccc3F)c2=O)cc1Cl ZINC000036089103 525925319 /nfs/dbraw/zinc/92/53/19/525925319.db2.gz MAEHRQDVZSPOAO-UHFFFAOYSA-N 1 0 459.909 1.835 50 0 JDAARO Cc1c2cnn(CC(=O)NCCN3CC[NH+](C)CC3)c(=O)c2c(C)n1Cc1ccc(F)cc1 ZINC000020417396 525993623 /nfs/dbraw/zinc/99/36/23/525993623.db2.gz BMCOTDCSAQBMNM-UHFFFAOYSA-N 1 0 454.550 1.366 50 0 JDAARO COc1cccc(Cn2c(=O)c(C(=O)NCC[NH+](C)C)nn(-c3ccc(C)c(C)c3)c2=O)c1 ZINC000036086442 526106409 /nfs/dbraw/zinc/10/64/09/526106409.db2.gz ZYQTWPSCOWXPDN-UHFFFAOYSA-N 1 0 451.527 1.359 50 0 JDAARO O=C(CCN(CCCN1CCOCC1)C(=O)c1ccc(C(F)(F)F)cc1)N1CC[NH2+]CC1 ZINC000045966640 526473851 /nfs/dbraw/zinc/47/38/51/526473851.db2.gz MYXKJLKSMWJLHZ-UHFFFAOYSA-N 1 0 456.509 1.692 50 0 JDAARO O=C(CN1CCN(CC(=O)Nc2cccc(F)c2)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000022804677 526771143 /nfs/dbraw/zinc/77/11/43/526771143.db2.gz QWJBUADZVZSMIA-UHFFFAOYSA-N 1 0 475.609 1.533 50 0 JDAARO Cc1nc(CC(=O)N2CCN(CCOc3cccc(C[N@H+](C)C[C@@H]4CCC(=O)N4)c3)CC2)cs1 ZINC000012217988 526787580 /nfs/dbraw/zinc/78/75/80/526787580.db2.gz KQJXXYKGWAMWNJ-NRFANRHFSA-N 1 0 485.654 1.928 50 0 JDAARO NC(=O)CCn1c(SCC(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)nnc1-c1ccco1 ZINC000022765248 526876269 /nfs/dbraw/zinc/87/62/69/526876269.db2.gz TWCGAQKFRXUEGD-KRWDZBQOSA-N 1 0 454.556 1.896 50 0 JDAARO NC(=O)CCn1c(SCC(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)nnc1-c1ccco1 ZINC000022765246 526876442 /nfs/dbraw/zinc/87/64/42/526876442.db2.gz TWCGAQKFRXUEGD-QGZVFWFLSA-N 1 0 454.556 1.896 50 0 JDAARO Cn1c(=O)c(C(=O)NCC[N@H+](Cc2ccco2)C2CCCC2)nn(-c2ccc(F)cc2)c1=O ZINC000064967004 527023281 /nfs/dbraw/zinc/02/32/81/527023281.db2.gz LYOMMKMIGVMKCY-UHFFFAOYSA-N 1 0 455.490 1.838 50 0 JDAARO Cn1c(=O)cc(N2CCC[C@@H](C(=O)NCC3CC[NH+](Cc4cccc(F)c4)CC3)C2)n(C)c1=O ZINC000035455611 527028335 /nfs/dbraw/zinc/02/83/35/527028335.db2.gz LEDLNZIRNGTVMH-HXUWFJFHSA-N 1 0 471.577 1.468 50 0 JDAARO Cn1c2sc(C(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)cc2c(=O)n(C)c1=O ZINC000064950397 527128923 /nfs/dbraw/zinc/12/89/23/527128923.db2.gz NAEBEEKLKYPQQL-UHFFFAOYSA-N 1 0 455.584 1.236 50 0 JDAARO NS(=O)(=O)c1ccc(CC[NH2+][C@@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000002878868 527312557 /nfs/dbraw/zinc/31/25/57/527312557.db2.gz RRAIOMDQGZPRNK-MRXNPFEDSA-N 1 0 452.330 1.561 50 0 JDAARO COc1ccc(S(N)(=O)=O)cc1C(=O)NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000008386151 554569214 /nfs/dbraw/zinc/56/92/14/554569214.db2.gz HCGMCTJXDBZVBW-UHFFFAOYSA-N 1 0 466.991 1.938 50 0 JDAARO CCOc1cc(C[NH2+]CCCN2CCOCC2)cc(I)c1OCC(N)=O ZINC000008437935 554588756 /nfs/dbraw/zinc/58/87/56/554588756.db2.gz CTKZGVXBCBNHFZ-UHFFFAOYSA-N 1 0 477.343 1.366 50 0 JDAARO O=C(CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21)NCCC[NH+]1CCCCC1 ZINC000008583391 554601266 /nfs/dbraw/zinc/60/12/66/554601266.db2.gz BVEHFMCDTSPPMH-UHFFFAOYSA-N 1 0 496.655 1.138 50 0 JDAARO C[C@@H]1CCC[N@H+](CCCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)C1 ZINC000008812532 554693934 /nfs/dbraw/zinc/69/39/34/554693934.db2.gz SONHWSGVLCAPOA-LJQANCHMSA-N 1 0 472.652 1.020 50 0 JDAARO [NH2+]=C(NCCc1nnc2ccccn21)c1ccccc1S(=O)(=O)NCCc1nnc2ccccn21 ZINC000008941259 554832009 /nfs/dbraw/zinc/83/20/09/554832009.db2.gz YXAPJVFHMNPLPF-UHFFFAOYSA-N 1 0 489.565 1.451 50 0 JDAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ncccn3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000008992144 554853007 /nfs/dbraw/zinc/85/30/07/554853007.db2.gz BZDCIORLSHSHTB-MOPGFXCFSA-N 1 0 468.514 1.022 50 0 JDAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)Cn2c(=O)cnc3ccccc32)cc1 ZINC000009125187 554917380 /nfs/dbraw/zinc/91/73/80/554917380.db2.gz GLILYPBQFASKDV-UHFFFAOYSA-N 1 0 469.567 1.750 50 0 JDAARO COc1cc(C(=O)N[C@@H](C)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc(OC)c1OC ZINC000009130745 554930845 /nfs/dbraw/zinc/93/08/45/554930845.db2.gz BYWJAPVIMVTHFU-AWEZNQCLSA-N 1 0 457.531 1.217 50 0 JDAARO CC[NH+]1CCN(c2ccc(NC(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CC1 ZINC000009336866 555104695 /nfs/dbraw/zinc/10/46/95/555104695.db2.gz NMFHUYFUKYPMGT-UHFFFAOYSA-N 1 0 474.583 1.907 50 0 JDAARO Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCC[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000009421529 555187473 /nfs/dbraw/zinc/18/74/73/555187473.db2.gz YRUFESZTDGSAPI-UHFFFAOYSA-N 1 0 453.522 1.644 50 0 JDAARO C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)cc2)C[C@@H](C)O1 ZINC000009431179 555199777 /nfs/dbraw/zinc/19/97/77/555199777.db2.gz MCXDNMMJCXTXKX-RTBURBONSA-N 1 0 492.642 1.431 50 0 JDAARO C[NH+]1CCN(c2ccc(NC(=O)c3cc(S(N)(=O)=O)ccc3N3CCOCC3)cc2)CC1 ZINC000009469196 555250727 /nfs/dbraw/zinc/25/07/27/555250727.db2.gz PGBLMMFOTIEYNC-UHFFFAOYSA-N 1 0 459.572 1.175 50 0 JDAARO Cn1c2nc(N3CC[NH+](CCc4ccccc4)CC3)n(Cc3ccccc3F)c2c(=O)[nH]c1=O ZINC000009714321 555443206 /nfs/dbraw/zinc/44/32/06/555443206.db2.gz SOJFKCVMNREYIY-UHFFFAOYSA-N 1 0 462.529 1.975 50 0 JDAARO CCC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Br)cc2)CC1 ZINC000009714471 555443498 /nfs/dbraw/zinc/44/34/98/555443498.db2.gz PVOPDUJITMLGOJ-UHFFFAOYSA-N 1 0 461.364 1.766 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)Nc2ccccc2N2CC[NH+](CC)CC2)c1 ZINC000009716693 555450354 /nfs/dbraw/zinc/45/03/54/555450354.db2.gz YJCIWNIRSMJEKE-UHFFFAOYSA-N 1 0 475.615 1.659 50 0 JDAARO CCn1cc(C(=O)NCCC[NH+]2CCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009725981 555459348 /nfs/dbraw/zinc/45/93/48/555459348.db2.gz PVTMZFZROAQJPW-UHFFFAOYSA-N 1 0 476.599 1.258 50 0 JDAARO Cc1cc(C)c(S(=O)(=O)N2CCCC[C@H]2CCNC(=O)C(=O)NCC[NH+](C)C)c(C)c1 ZINC000009745887 555477532 /nfs/dbraw/zinc/47/75/32/555477532.db2.gz ZWZGSOBTUJTASO-IBGZPJMESA-N 1 0 452.621 1.339 50 0 JDAARO C[NH+](C)CCCNC(=O)C(=O)NCC[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000009747478 555479531 /nfs/dbraw/zinc/47/95/31/555479531.db2.gz ZQFVRKMAPVIOCR-QGZVFWFLSA-N 1 0 459.012 1.457 50 0 JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3cc(F)ccc3NC2=O)cc1 ZINC000013555622 555493725 /nfs/dbraw/zinc/49/37/25/555493725.db2.gz ORTHFBWSMDZEKQ-ZHNFZGJGSA-N 1 0 466.469 1.020 50 0 JDAARO CSCC[C@@H](NC(=O)Cc1ccc(F)cc1)C(=O)N1CCC2(CC1)[NH2+]CCc1nc[nH]c12 ZINC000013569428 555507998 /nfs/dbraw/zinc/50/79/98/555507998.db2.gz KQOFFOBKIXVTCK-LJQANCHMSA-N 1 0 459.591 1.993 50 0 JDAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)cc1)[NH2+][C@@]21C(=O)Nc2ccc(Cl)cc21 ZINC000013573190 555511822 /nfs/dbraw/zinc/51/18/22/555511822.db2.gz WUTDGAAKTSBXDV-CROMWVBPSA-N 1 0 455.898 1.655 50 0 JDAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21 ZINC000013573775 555512119 /nfs/dbraw/zinc/51/21/19/555512119.db2.gz GEKOQHMRFTZDPZ-UGCAPWQASA-N 1 0 462.481 1.917 50 0 JDAARO CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@@]21c2cc(Br)ccc2NC1=O ZINC000013574966 555513412 /nfs/dbraw/zinc/51/34/12/555513412.db2.gz LBQGFSKAEUWJPY-UOFMYRISSA-N 1 0 463.332 1.234 50 0 JDAARO CN(C)S(=O)(=O)c1cccc(C(=O)NCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000009820448 555523541 /nfs/dbraw/zinc/52/35/41/555523541.db2.gz OWTQMGIUFLZPFW-UHFFFAOYSA-N 1 0 458.584 1.448 50 0 JDAARO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@H]1c1ccccc1 ZINC000019899533 555535168 /nfs/dbraw/zinc/53/51/68/555535168.db2.gz ZITHJOUPPHLFMP-YADHBBJMSA-N 1 0 464.522 1.939 50 0 JDAARO CCC[NH+]1CCN(C(=O)Cn2cnc3sc(C)c(S(=O)(=O)N4CCC(C)CC4)c3c2=O)CC1 ZINC000020108770 555643978 /nfs/dbraw/zinc/64/39/78/555643978.db2.gz IZCTYUBKGWZCAB-UHFFFAOYSA-N 1 0 495.671 1.741 50 0 JDAARO COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCCN4CC[NH+](C)CC4)cc3)c(=O)c2cc1OC ZINC000020117050 555654566 /nfs/dbraw/zinc/65/45/66/555654566.db2.gz GNIQQDDOLFXIJY-UHFFFAOYSA-N 1 0 495.580 1.123 50 0 JDAARO CC[NH+](CC)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(C)c(C)c1 ZINC000010385050 555703015 /nfs/dbraw/zinc/70/30/15/555703015.db2.gz NSXNTMAWUANMPA-SFHVURJKSA-N 1 0 472.590 1.244 50 0 JDAARO Cc1cc(C)c(S(=O)(=O)N2CCN(C(=O)NC[C@@H]3C[N@H+](CC(C)C)CCO3)CC2)c(C)c1 ZINC000014241013 555742204 /nfs/dbraw/zinc/74/22/04/555742204.db2.gz XMFMLEUYQYOYEM-OAQYLSRUSA-N 1 0 466.648 1.985 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCC[N@H+](C)C1CCCCC1)C(=O)CO2 ZINC000020279439 555750282 /nfs/dbraw/zinc/75/02/82/555750282.db2.gz PWEIZOWBDVEAED-UHFFFAOYSA-N 1 0 480.631 1.823 50 0 JDAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(CCc3ccccc3)c2c(=O)[nH]c1=O ZINC000020354951 555782499 /nfs/dbraw/zinc/78/24/99/555782499.db2.gz HTXIMPZAOFTQCA-UHFFFAOYSA-N 1 0 458.566 1.984 50 0 JDAARO O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000020530397 555797215 /nfs/dbraw/zinc/79/72/15/555797215.db2.gz LXVYSRZGJVMVLW-UHFFFAOYSA-N 1 0 468.579 1.977 50 0 JDAARO COc1cccc(OC)c1C(=O)N1CCc2nnc([C@@H](CC(C)C)NC(=O)C[NH+](C)C)n2CC1 ZINC000011783510 555814581 /nfs/dbraw/zinc/81/45/81/555814581.db2.gz JBWYYLOROMPJIA-QGZVFWFLSA-N 1 0 472.590 1.759 50 0 JDAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)Cc1ccc(OC)cc1)CC2 ZINC000014531412 555818717 /nfs/dbraw/zinc/81/87/17/555818717.db2.gz GAUUEZOEVNXSBB-HXUWFJFHSA-N 1 0 483.613 1.880 50 0 JDAARO COc1cc(C[NH+]2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)cc2c1OCO2 ZINC000014535723 555824738 /nfs/dbraw/zinc/82/47/38/555824738.db2.gz WHWTZOXTKMTDLX-UHFFFAOYSA-N 1 0 494.548 1.751 50 0 JDAARO CCOC(=O)N1CCC([NH+]2CCC3(CC2)C(=O)N(Cc2cccnc2)C(=O)N3CCOC)CC1 ZINC000014536028 555825019 /nfs/dbraw/zinc/82/50/19/555825019.db2.gz SFISIAIMWSUOCX-UHFFFAOYSA-N 1 0 473.574 1.948 50 0 JDAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc(C)[nH+]3)CC2)cc1 ZINC000021794694 555856465 /nfs/dbraw/zinc/85/64/65/555856465.db2.gz NKYBGQQFFZYZPP-UHFFFAOYSA-N 1 0 460.560 1.091 50 0 JDAARO CC[NH+]1CCN(c2ccc(NC(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)cc2)CC1 ZINC000011945140 555869641 /nfs/dbraw/zinc/86/96/41/555869641.db2.gz MRFYJQGZLQWFOU-RUZDIDTESA-N 1 0 463.538 1.997 50 0 JDAARO O=C(C[C@@H]1C(=O)NCCN1Cc1cccc2ccccc21)N1CCC([NH+]2CCOCC2)CC1 ZINC000015077858 555872211 /nfs/dbraw/zinc/87/22/11/555872211.db2.gz JYINHLDUPVGAJC-XMMPIXPASA-N 1 0 450.583 1.854 50 0 JDAARO C[NH+](C)CCN1C(=O)C[C@@](CC(=O)N2CCN(c3ccccn3)CC2)(c2cccc(F)c2)C1=O ZINC000011975513 555875622 /nfs/dbraw/zinc/87/56/22/555875622.db2.gz IMHRVTRZBSJZPT-VWLOTQADSA-N 1 0 467.545 1.518 50 0 JDAARO O=C1CCS(=O)(=O)N1c1ccc(S(=O)(=O)NC[C@@H](c2ccccc2)[NH+]2CCCC2)cc1 ZINC000011997560 555879300 /nfs/dbraw/zinc/87/93/00/555879300.db2.gz OWXLHSSYVZICOA-FQEVSTJZSA-N 1 0 463.581 1.869 50 0 JDAARO C[N@@H+]1CCc2nc3sc(SCC(=O)N4CCN(c5ccccc5)CC4)nn3c(=O)c2C1 ZINC000015414358 555906066 /nfs/dbraw/zinc/90/60/66/555906066.db2.gz PHPJDLVSWFYTKH-UHFFFAOYSA-N 1 0 456.597 1.580 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(Cc2cc(C)ccc2C)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022406704 555929465 /nfs/dbraw/zinc/92/94/65/555929465.db2.gz JYFTUHOUAPZCOH-UHFFFAOYSA-N 1 0 464.570 1.845 50 0 JDAARO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 ZINC000015677773 555941830 /nfs/dbraw/zinc/94/18/30/555941830.db2.gz DGRFUCSGKWVUEW-HXUWFJFHSA-N 1 0 450.605 1.056 50 0 JDAARO Cc1cccc(N2CCN(C(=O)C[C@]3(c4cccc(F)c4)CC(=O)N(CC[NH+](C)C)C3=O)CC2)n1 ZINC000012207964 555942275 /nfs/dbraw/zinc/94/22/75/555942275.db2.gz LLKHEQFRTHFBHN-AREMUKBSSA-N 1 0 481.572 1.826 50 0 JDAARO COc1cccc([C@]2(CC(=O)N3CCN(c4ccccc4)C(=O)C3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000012283412 555948748 /nfs/dbraw/zinc/94/87/48/555948748.db2.gz KBBOBEZHRJUOCE-MHZLTWQESA-N 1 0 492.576 1.519 50 0 JDAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1=C(C)C(=O)OC12CCN(S(=O)(=O)c1cccs1)CC2 ZINC000015731391 555974703 /nfs/dbraw/zinc/97/47/03/555974703.db2.gz ZRPLYUCEUWWVPY-MRXNPFEDSA-N 1 0 467.613 1.745 50 0 biogenic JDAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C1=C(C)C(=O)OC12CCN(S(=O)(=O)c1cccs1)CC2 ZINC000015731392 555974801 /nfs/dbraw/zinc/97/48/01/555974801.db2.gz ZRPLYUCEUWWVPY-INIZCTEOSA-N 1 0 467.613 1.745 50 0 biogenic JDAARO COc1ccc(/C=C/C(=O)NCC(=O)N2CCC([N@H+](C)CCN3CCOCC3)CC2)cc1OC ZINC000022932072 555984910 /nfs/dbraw/zinc/98/49/10/555984910.db2.gz VLKCDHJHRUJOST-FNORWQNLSA-N 1 0 474.602 1.088 50 0 JDAARO O=C(CN1CCN(Cc2ccc3c(c2)CCO3)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000022935397 555988246 /nfs/dbraw/zinc/98/82/46/555988246.db2.gz XPPVYXJJNXUSRF-UHFFFAOYSA-N 1 0 456.631 1.890 50 0 JDAARO COc1ccc(-c2noc(CN3CCC[C@@H](C(=O)NCCN4CC[NH+](C)CC4)C3)n2)cc1OC ZINC000022937107 555989923 /nfs/dbraw/zinc/98/99/23/555989923.db2.gz RUNWBAXGLYPYJR-LJQANCHMSA-N 1 0 472.590 1.329 50 0 JDAARO O=C(Cn1ncn2nc(-c3ccccc3)cc2c1=O)NCCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000022937625 555990652 /nfs/dbraw/zinc/99/06/52/555990652.db2.gz GOMZBKORIFLBLO-UHFFFAOYSA-N 1 0 485.592 1.882 50 0 JDAARO CC[NH+]1CCN(Cc2ccc(NC(=O)Cn3cnc(S(=O)(=O)N4CCCCC4)c3)cc2)CC1 ZINC000022937473 555990662 /nfs/dbraw/zinc/99/06/62/555990662.db2.gz HQOZQSNXHFJKJF-UHFFFAOYSA-N 1 0 474.631 1.834 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)CCc2nc3c(C)nn(-c4ccc(C)cc4)c3n(C)c2=O)CC1 ZINC000022937841 555990979 /nfs/dbraw/zinc/99/09/79/555990979.db2.gz PVVYRMGAJYPFPF-UHFFFAOYSA-N 1 0 479.629 1.812 50 0 JDAARO Cc1nn(-c2ccc(C)cc2)c2c1nc(CCC(=O)NCCCN1CC[NH+](C)CC1)c(=O)n2C ZINC000022937839 555991077 /nfs/dbraw/zinc/99/10/77/555991077.db2.gz ZPFOKTUTILHMNZ-UHFFFAOYSA-N 1 0 465.602 1.422 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)CN2c3ccccc3N(C(=O)NCc3ccccc3)CC2=O)CC1 ZINC000022938052 555991105 /nfs/dbraw/zinc/99/11/05/555991105.db2.gz PCTPYMUEMXZPNS-UHFFFAOYSA-N 1 0 492.624 1.893 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)NCC[NH+]1CCCCC1)N2C(C)=O ZINC000015775970 555995349 /nfs/dbraw/zinc/99/53/49/555995349.db2.gz FDYYFAPUAVTMSP-OAQYLSRUSA-N 1 0 450.605 1.597 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)NCC[NH+]1CCCCCC1)N2C(C)=O ZINC000015776011 555995626 /nfs/dbraw/zinc/99/56/26/555995626.db2.gz URRBSNLYNLNZFE-QFIPXVFZSA-N 1 0 464.632 1.987 50 0 JDAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C1 ZINC000023103958 556008224 /nfs/dbraw/zinc/00/82/24/556008224.db2.gz HUUHZWDOEXUSAQ-SFHVURJKSA-N 1 0 487.582 1.744 50 0 JDAARO COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CC[NH2+]CC2)Cc2ccc(F)cc2)c1 ZINC000015862677 556035752 /nfs/dbraw/zinc/03/57/52/556035752.db2.gz GNIHYHWFIPMQRD-UHFFFAOYSA-N 1 0 465.547 1.856 50 0 JDAARO CCc1ccc(CN(CC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000015864290 556038864 /nfs/dbraw/zinc/03/88/64/556038864.db2.gz JWFZOSXEOMHKID-UHFFFAOYSA-N 1 0 461.584 1.889 50 0 JDAARO COc1ccc(S(=O)(=O)N(CC(=O)N2CC[NH2+]CC2)Cc2ccccc2Cl)cc1OC ZINC000015864196 556039073 /nfs/dbraw/zinc/03/90/73/556039073.db2.gz TZMXNQNLGSDEKY-UHFFFAOYSA-N 1 0 467.975 1.980 50 0 JDAARO Cc1ccc(S(=O)(=O)N(CC[N@H+]2CCCC[C@H]2C)CCS(=O)(=O)N2CCNCC2)c(C)c1 ZINC000015869005 556047981 /nfs/dbraw/zinc/04/79/81/556047981.db2.gz KMYAXCQUKNOBRP-OAQYLSRUSA-N 1 0 486.704 1.404 50 0 JDAARO C[C@H]1CCCC[N@@H+]1CCN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000015868998 556048093 /nfs/dbraw/zinc/04/80/93/556048093.db2.gz OYRAWTYZJPIGBR-SFHVURJKSA-N 1 0 493.095 1.440 50 0 JDAARO O=C(CN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000023703332 556084668 /nfs/dbraw/zinc/08/46/68/556084668.db2.gz RZFCAFWCIZJWFU-UHFFFAOYSA-N 1 0 482.622 1.283 50 0 JDAARO Cc1cc(C)c(C)c(S(=O)(=O)N2CCN(CC(=O)NC[C@H]3C[N@H+](CC(C)C)CCO3)CC2)c1C ZINC000023731062 556085650 /nfs/dbraw/zinc/08/56/50/556085650.db2.gz KTWXOZOQSCHHNI-QHCPKHFHSA-N 1 0 494.702 1.700 50 0 JDAARO NC(=O)CC[C@H]1[NH2+][C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000015956659 556088757 /nfs/dbraw/zinc/08/87/57/556088757.db2.gz MARVFLGYQKGNLD-YQYRJILISA-N 1 0 452.898 1.526 50 0 biogenic JDAARO Cc1c2c(ccc1Cl)[C@@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015957268 556089027 /nfs/dbraw/zinc/08/90/27/556089027.db2.gz NUERXJZXHJNGLO-XITLKHQFSA-N 1 0 452.898 1.839 50 0 biogenic JDAARO CCc1cccc2c1NC(=O)[C@@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3OC)C(=O)[C@H]21 ZINC000015958713 556090298 /nfs/dbraw/zinc/09/02/98/556090298.db2.gz GDAJVUCTUJRBDJ-PNOLHXSVSA-N 1 0 476.533 1.444 50 0 biogenic JDAARO NC(=O)CC[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000015959938 556092361 /nfs/dbraw/zinc/09/23/61/556092361.db2.gz JRYQNWMJLSPOCK-DRKJMRBYSA-N 1 0 496.907 1.255 50 0 biogenic JDAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000015959937 556092417 /nfs/dbraw/zinc/09/24/17/556092417.db2.gz JRYQNWMJLSPOCK-ODSAXCBOSA-N 1 0 496.907 1.255 50 0 biogenic JDAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000015968409 556094483 /nfs/dbraw/zinc/09/44/83/556094483.db2.gz WQDKDQHVIDKJEX-DOGKRZLPSA-N 1 0 466.925 1.569 50 0 biogenic JDAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000015968413 556094512 /nfs/dbraw/zinc/09/45/12/556094512.db2.gz WQDKDQHVIDKJEX-NARGUJOISA-N 1 0 466.925 1.569 50 0 biogenic JDAARO NC(=O)CC[C@H]1[NH2+][C@@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000015968837 556094879 /nfs/dbraw/zinc/09/48/79/556094879.db2.gz YTJJPPCYLZMJBK-DJVOCCORSA-N 1 0 496.907 1.255 50 0 biogenic JDAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000015969097 556094992 /nfs/dbraw/zinc/09/49/92/556094992.db2.gz RMSPDMFROXPINE-QLBZUPSYSA-N 1 0 466.925 1.569 50 0 biogenic JDAARO NC(=O)CC[C@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000015968833 556095004 /nfs/dbraw/zinc/09/50/04/556095004.db2.gz YTJJPPCYLZMJBK-FRLSHVLYSA-N 1 0 496.907 1.255 50 0 biogenic JDAARO Cc1ccc2c(c1C)NC(=O)[C@@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015969357 556095179 /nfs/dbraw/zinc/09/51/79/556095179.db2.gz QRDNMMLBFGSOCA-GPNHVJLWSA-N 1 0 490.516 1.218 50 0 biogenic JDAARO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015969932 556096017 /nfs/dbraw/zinc/09/60/17/556096017.db2.gz JLRMLSBSAUWVEO-VLMJQKPGSA-N 1 0 460.534 1.532 50 0 biogenic JDAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015969930 556096077 /nfs/dbraw/zinc/09/60/77/556096077.db2.gz JLRMLSBSAUWVEO-PTNLABRWSA-N 1 0 460.534 1.532 50 0 biogenic JDAARO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000016010298 556109897 /nfs/dbraw/zinc/10/98/97/556109897.db2.gz JRGUGONXPQSHRF-NARGUJOISA-N 1 0 484.915 1.974 50 0 JDAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]31)C(=O)N2 ZINC000016012503 556111381 /nfs/dbraw/zinc/11/13/81/556111381.db2.gz JHQOTBFVEWXQPS-XQNUDUSMSA-N 1 0 458.946 1.967 50 0 JDAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(C4CCCCC4)C(=O)[C@H]31)C(=O)N2 ZINC000016012506 556111401 /nfs/dbraw/zinc/11/14/01/556111401.db2.gz JHQOTBFVEWXQPS-SAQZZPNQSA-N 1 0 458.946 1.967 50 0 JDAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21 ZINC000016021367 556113737 /nfs/dbraw/zinc/11/37/37/556113737.db2.gz PGTOZFXSRUKCPY-QYUDBREXSA-N 1 0 470.888 1.665 50 0 JDAARO COc1ccc(CCN2C(=O)[C@@H]3[C@H](C2=O)[C@H](C)[NH2+][C@]32C(=O)Nc3ccc(F)cc32)cc1OC ZINC000016022317 556115040 /nfs/dbraw/zinc/11/50/40/556115040.db2.gz ZFYXWHSOPFTCDA-CHCBJHGBSA-N 1 0 453.470 1.826 50 0 JDAARO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012922619 556141415 /nfs/dbraw/zinc/14/14/15/556141415.db2.gz VJNCTBUNWMXNSI-FGZHOGPDSA-N 1 0 473.643 1.682 50 0 JDAARO Cc1cc(N(C)C)nc(N2CCN(S(=O)(=O)c3ccc(I)cc3)CC2)[nH+]1 ZINC000017012749 556202793 /nfs/dbraw/zinc/20/27/93/556202793.db2.gz SSNQDZWFCNFCQR-UHFFFAOYSA-N 1 0 487.367 1.967 50 0 JDAARO COc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)cc(C)[nH+]3)CC2)c1 ZINC000017012676 556202857 /nfs/dbraw/zinc/20/28/57/556202857.db2.gz GIGPEUVYCBRADP-UHFFFAOYSA-N 1 0 463.560 1.150 50 0 JDAARO Cc1nc2ccc(S(=O)(=O)N3CCN(c4nc(N5CCN(C)CC5)cc(C)[nH+]4)CC3)cc2s1 ZINC000017012829 556203155 /nfs/dbraw/zinc/20/31/55/556203155.db2.gz WLCROXVTQKHNAP-UHFFFAOYSA-N 1 0 487.655 1.966 50 0 JDAARO COc1ccc(C)cc1S(=O)(=O)N1CCN(c2nc(N3CCN(C)CC3)cc(C)[nH+]2)CC1 ZINC000017026489 556206076 /nfs/dbraw/zinc/20/60/76/556206076.db2.gz KYRXDBAECBXVNB-UHFFFAOYSA-N 1 0 460.604 1.365 50 0 JDAARO COCCN(C(=O)C[NH2+][C@@H](C)c1cccc(Cl)c1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000013056863 556251724 /nfs/dbraw/zinc/25/17/24/556251724.db2.gz PKDFHDUDMBYXIM-AWEZNQCLSA-N 1 0 451.955 1.758 50 0 JDAARO CCOc1ccc(OCC)c(S(=O)(=O)N2CCN(c3nc(N4CCOCC4)cc(C)[nH+]3)CC2)c1 ZINC000017307246 556254628 /nfs/dbraw/zinc/25/46/28/556254628.db2.gz DTIGNEOHYKAQFF-UHFFFAOYSA-N 1 0 491.614 1.930 50 0 JDAARO CCOC(=O)C1=C(O)NC(N2CCN(C(=O)OCC)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000018077742 556284541 /nfs/dbraw/zinc/28/45/41/556284541.db2.gz YGKUYTIWKMMRTN-ROUUACIJSA-N 1 0 462.503 1.184 50 0 JDAARO CCOC(=O)C1=C(O)NC(N2CCN(C(=O)OCC)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000018077736 556284559 /nfs/dbraw/zinc/28/45/59/556284559.db2.gz YGKUYTIWKMMRTN-ZWKOTPCHSA-N 1 0 462.503 1.184 50 0 JDAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccn3)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000018156281 556295620 /nfs/dbraw/zinc/29/56/20/556295620.db2.gz KGXYEEZLBCDRSB-NHCUHLMSSA-N 1 0 467.526 1.627 50 0 JDAARO NS(=O)(=O)c1ccc(CC[NH2+][C@H]2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000018250426 556316262 /nfs/dbraw/zinc/31/62/62/556316262.db2.gz RRAIOMDQGZPRNK-INIZCTEOSA-N 1 0 452.330 1.561 50 0 JDAARO COc1ccc([C@H](CNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)[NH+](C)C)cc1OC ZINC000013117252 556326181 /nfs/dbraw/zinc/32/61/81/556326181.db2.gz UKCXUPOEGIQWMP-IBGZPJMESA-N 1 0 495.573 1.897 50 0 JDAARO C[C@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000028724954 556340289 /nfs/dbraw/zinc/34/02/89/556340289.db2.gz MFWIFRYVGVFSDO-LJQANCHMSA-N 1 0 498.609 1.597 50 0 JDAARO COc1ccccc1CC1(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C(=O)N(C)C(=O)N(C)C1=O ZINC000019703396 556360555 /nfs/dbraw/zinc/36/05/55/556360555.db2.gz UFJWNEVJHFOPFC-MJGOQNOKSA-N 1 0 478.549 1.556 50 0 biogenic JDAARO C[NH+](C)CCNC(=O)CN1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(Br)ccc32)CC1 ZINC000031815755 556407052 /nfs/dbraw/zinc/40/70/52/556407052.db2.gz XDCUMFISQRWDEN-IBGZPJMESA-N 1 0 466.380 1.352 50 0 JDAARO COCCN(C(=O)C[N@@H+]1CCC[C@@H]1c1ccc(C)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000032754409 556486397 /nfs/dbraw/zinc/48/63/97/556486397.db2.gz NQAOGSXCMJRGCY-LJQANCHMSA-N 1 0 457.575 1.900 50 0 JDAARO COCCN(C(=O)C[N@@H+]1CCC[C@H]1c1ccc(C)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000032754410 556486896 /nfs/dbraw/zinc/48/68/96/556486896.db2.gz NQAOGSXCMJRGCY-IBGZPJMESA-N 1 0 457.575 1.900 50 0 JDAARO CC[NH+]1CCN(c2ccc(NC(=O)C3=NN([C@@H]4CCS(=O)(=O)C4)C(=O)CC3)cc2C)CC1 ZINC000032837431 556507562 /nfs/dbraw/zinc/50/75/62/556507562.db2.gz HSRYYLIBTFZFEU-GOSISDBHSA-N 1 0 461.588 1.241 50 0 JDAARO COc1ccc([C@@H](CNC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)[NH+]2CCCCC2)cc1 ZINC000032902057 556529057 /nfs/dbraw/zinc/52/90/57/556529057.db2.gz MAZQBRMEZZIFNU-HXUWFJFHSA-N 1 0 451.527 1.598 50 0 JDAARO CC[NH+]1CCN(c2ccccc2NS(=O)(=O)c2ccc(OC)c([C@]3(C)NC(=O)NC3=O)c2)CC1 ZINC000032927800 556545013 /nfs/dbraw/zinc/54/50/13/556545013.db2.gz FPGXBQXXICAFST-QHCPKHFHSA-N 1 0 487.582 1.693 50 0 JDAARO C[NH+](C)CCN(CCc1ccccc1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000032929516 556545988 /nfs/dbraw/zinc/54/59/88/556545988.db2.gz OEJBTKJHDRICIX-UHFFFAOYSA-N 1 0 481.640 1.503 50 0 JDAARO C[NH+]1CCN(Cc2ccc(CNC(=O)C3=NN(c4ccc(F)cc4)[C@@H](C(N)=O)C3)cc2)CC1 ZINC000032933056 556548160 /nfs/dbraw/zinc/54/81/60/556548160.db2.gz PSRCAWWKXXVIHG-JOCHJYFZSA-N 1 0 452.534 1.310 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCC[NH+]3CCCCCC3)CC1)OCC(=O)N2 ZINC000032958661 556573278 /nfs/dbraw/zinc/57/32/78/556573278.db2.gz ZSIWVCXYKARAFK-UHFFFAOYSA-N 1 0 478.615 1.719 50 0 JDAARO Cc1c(C)n2c3c(nc2n1CC[NH+]1CCN(c2cccc(Cl)c2)CC1)n(C)c(=O)n(C)c3=O ZINC000008706148 569594355 /nfs/dbraw/zinc/59/43/55/569594355.db2.gz JXCHBJKZSPRLGF-UHFFFAOYSA-N 1 0 469.977 1.779 50 0 JDAARO COC(=O)C1C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000057414210 569599763 /nfs/dbraw/zinc/59/97/63/569599763.db2.gz GUBCYJNXOWXZPB-FQEVSTJZSA-N 1 0 455.559 1.273 50 0 JDAARO CCOC(=O)C1=C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)NC(=O)N[C@H]1c1cccs1 ZINC000057416075 569601234 /nfs/dbraw/zinc/60/12/34/569601234.db2.gz QHCYIEJXVLOJCH-IBGZPJMESA-N 1 0 475.615 1.725 50 0 JDAARO Cn1c2c(ncn2CC(=O)Nc2ccc(N3CC[NH+](Cc4ccccc4)CC3)cc2)c(=O)n(C)c1=O ZINC000059833799 569607825 /nfs/dbraw/zinc/60/78/25/569607825.db2.gz LUDKONMEAAOEOG-UHFFFAOYSA-N 1 0 487.564 1.395 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)COCc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1 ZINC000032987622 569609513 /nfs/dbraw/zinc/60/95/13/569609513.db2.gz ZUHJQVDKCGNEKK-UHFFFAOYSA-N 1 0 464.567 1.590 50 0 JDAARO COc1ccc(NC(=O)c2nnc(COCC(=O)NCCCN3CC[NH+](C)CC3)s2)cc1 ZINC000032987402 569609546 /nfs/dbraw/zinc/60/95/46/569609546.db2.gz DMQQWBRQBFHVRC-UHFFFAOYSA-N 1 0 462.576 1.069 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)COCc2nnc(C(=O)Nc3ccc(OC)cc3)s2)CC1 ZINC000032987411 569609569 /nfs/dbraw/zinc/60/95/69/569609569.db2.gz IYOCRIYOSDLFIK-UHFFFAOYSA-N 1 0 462.576 1.069 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)COCc2nnc(C(=O)Nc3cccc(F)c3)s2)CC1 ZINC000032987745 569609670 /nfs/dbraw/zinc/60/96/70/569609670.db2.gz ZEEPBKODZXGNEI-UHFFFAOYSA-N 1 0 450.540 1.200 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)CSc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1 ZINC000033011656 569617183 /nfs/dbraw/zinc/61/71/83/569617183.db2.gz DPOUICXZBWKRGS-UHFFFAOYSA-N 1 0 452.581 1.775 50 0 JDAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCCC3)nn2C)C1 ZINC000064565471 569618946 /nfs/dbraw/zinc/61/89/46/569618946.db2.gz TWOMIUHAMYKJML-SFHVURJKSA-N 1 0 458.607 1.312 50 0 JDAARO CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC(CC(=O)NCCN3CC[NH+](C)CC3)CC2)c1C ZINC000033024065 569619732 /nfs/dbraw/zinc/61/97/32/569619732.db2.gz XDLGWVZLGNVYTN-UHFFFAOYSA-N 1 0 461.607 1.414 50 0 JDAARO O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCC(C(=O)NCC[NH+]3CCCC3)CC2)s1 ZINC000033024486 569619879 /nfs/dbraw/zinc/61/98/79/569619879.db2.gz LUTKOEPLJBNSKS-UHFFFAOYSA-N 1 0 474.562 1.994 50 0 JDAARO C[NH+]1CCN(CCNC(=O)CC2CCN(C(=O)c3nnc(C(=O)Nc4ccccc4)s3)CC2)CC1 ZINC000033024964 569620464 /nfs/dbraw/zinc/62/04/64/569620464.db2.gz VJFAFLUYUXXOHU-UHFFFAOYSA-N 1 0 499.641 1.396 50 0 JDAARO Cc1onc2c1c(C)nn(CC(=O)NCCC[NH+]1CCN(c3cccc(Cl)c3)CC1)c2=O ZINC000064842268 569637538 /nfs/dbraw/zinc/63/75/38/569637538.db2.gz HAQVENVQLSUCRU-UHFFFAOYSA-N 1 0 458.950 1.983 50 0 JDAARO CC(C)[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N3CCN(c4ccc(F)cc4)CC3)co2)CC1 ZINC000034677698 569642139 /nfs/dbraw/zinc/64/21/39/569642139.db2.gz YDUJJUSBNLCRRH-JOCHJYFZSA-N 1 0 459.566 1.911 50 0 JDAARO COc1cccc(N2CCN(C(=O)c3coc(CN4CC[NH+](C[C@H](O)C(C)C)CC4)n3)CC2)c1 ZINC000034677747 569642180 /nfs/dbraw/zinc/64/21/80/569642180.db2.gz FHRPOPAQNSTOLA-QHCPKHFHSA-N 1 0 471.602 1.780 50 0 JDAARO CC[NH+](CC)CCNC(=O)[C@@H](C)NC(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O ZINC000034678557 569642422 /nfs/dbraw/zinc/64/24/22/569642422.db2.gz MOTWDNWAEKXCAX-QGZVFWFLSA-N 1 0 472.565 1.645 50 0 JDAARO CC[NH+](CC)CCNC(=O)[C@H](C)NC(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O ZINC000034678558 569642484 /nfs/dbraw/zinc/64/24/84/569642484.db2.gz MOTWDNWAEKXCAX-KRWDZBQOSA-N 1 0 472.565 1.645 50 0 JDAARO Cn1c2ccc(S(=O)(=O)N3CCC(C(=O)NCC[NH+]4CCCCCC4)CC3)cc2sc1=O ZINC000065022096 569648695 /nfs/dbraw/zinc/64/86/95/569648695.db2.gz QHAPKCSFCMTFPK-UHFFFAOYSA-N 1 0 480.656 1.993 50 0 JDAARO CCn1c(N2CCC[C@@H](C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)C2)cc(=O)n(C)c1=O ZINC000065023998 569649910 /nfs/dbraw/zinc/64/99/10/569649910.db2.gz XQEQEESRAPCZCH-OAQYLSRUSA-N 1 0 482.629 1.112 50 0 JDAARO CCn1c(N2CCC[C@H](C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)C2)cc(=O)n(C)c1=O ZINC000065023996 569649939 /nfs/dbraw/zinc/64/99/39/569649939.db2.gz XQEQEESRAPCZCH-NRFANRHFSA-N 1 0 482.629 1.112 50 0 JDAARO Cc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)NC[C@H]3CCCO3)c2)cc1 ZINC000065025164 569650391 /nfs/dbraw/zinc/65/03/91/569650391.db2.gz WCPURLCSKZYPPA-GOSISDBHSA-N 1 0 459.572 1.509 50 0 JDAARO COc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)NC[C@H]3CCCO3)c2)cc1 ZINC000065025120 569650412 /nfs/dbraw/zinc/65/04/12/569650412.db2.gz KVLMTRWMUSBVST-GOSISDBHSA-N 1 0 475.571 1.209 50 0 JDAARO COCCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C)c(C)c2)cnc1N1CC[NH2+]CC1 ZINC000065025240 569650564 /nfs/dbraw/zinc/65/05/64/569650564.db2.gz AEWWTIVHGOHFNL-UHFFFAOYSA-N 1 0 461.588 1.675 50 0 JDAARO CCn1c(=O)n(CC(=O)NCC[NH+]2CCCCC2)c(=O)c2cnc(-c3ccc(Cl)cc3)nc21 ZINC000065057033 569654283 /nfs/dbraw/zinc/65/42/83/569654283.db2.gz MWUQNOKFDACAPT-UHFFFAOYSA-N 1 0 470.961 1.896 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)CC2CCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1 ZINC000065061354 569655301 /nfs/dbraw/zinc/65/53/01/569655301.db2.gz UMEIBOKQKKUXDE-UHFFFAOYSA-N 1 0 455.625 1.226 50 0 JDAARO O=C(NCCCN1CC[NH+](Cc2ccccc2)CC1)c1nc(Cn2c(=O)oc3ccccc32)no1 ZINC000065111667 569664729 /nfs/dbraw/zinc/66/47/29/569664729.db2.gz LUXWPXQCFLOJKX-UHFFFAOYSA-N 1 0 476.537 1.964 50 0 JDAARO CCOC(=O)C1=C(NC(=O)CSc2nnnn2-c2ccccc2)S[C@@H]2C[N@H+](C)CC[C@@H]12 ZINC000034871080 569668461 /nfs/dbraw/zinc/66/84/61/569668461.db2.gz YLHRPANQHFAHMR-HUUCEWRRSA-N 1 0 460.585 1.712 50 0 JDAARO CCC[NH+]1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)CO4)C2)CC1 ZINC000035378858 569686067 /nfs/dbraw/zinc/68/60/67/569686067.db2.gz YRUWNMBXDNPXAV-QGZVFWFLSA-N 1 0 464.588 1.281 50 0 JDAARO CCC[NH+]1CCN(C(=O)[C@H]2CCCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](C)O4)C2)CC1 ZINC000035379147 569686459 /nfs/dbraw/zinc/68/64/59/569686459.db2.gz WEZMMXZHSVSDPA-ROUUACIJSA-N 1 0 478.615 1.669 50 0 JDAARO CC[C@H]1Oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCC[NH+](C)C)C3)c(C)cc2NC1=O ZINC000035379264 569686563 /nfs/dbraw/zinc/68/65/63/569686563.db2.gz CBFCSJKHXAYJQT-DOTOQJQBSA-N 1 0 452.577 1.183 50 0 JDAARO Cc1coc2cc3oc(=O)c(CC(=O)N4CCN(CC(=O)NCC[NH+](C)C)CC4)c(C)c3cc12 ZINC000035379640 569686669 /nfs/dbraw/zinc/68/66/69/569686669.db2.gz NCCRQPSHKIZGBS-UHFFFAOYSA-N 1 0 468.554 1.521 50 0 JDAARO CCOC(=O)C1=C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccc(F)cc1 ZINC000067689556 569689611 /nfs/dbraw/zinc/68/96/11/569689611.db2.gz VZFUZRDLOKKJHC-OAQYLSRUSA-N 1 0 487.576 1.803 50 0 JDAARO COC(=O)C1C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)=NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000067689595 569689735 /nfs/dbraw/zinc/68/97/35/569689735.db2.gz CRBANESFXHCERD-NRFANRHFSA-N 1 0 485.585 1.282 50 0 JDAARO COC(=O)C1C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)=NC(=O)N[C@@H]1c1ccc(OC)cc1 ZINC000067689618 569689767 /nfs/dbraw/zinc/68/97/67/569689767.db2.gz UIUJHVWCELOWAK-OAQYLSRUSA-N 1 0 485.585 1.282 50 0 JDAARO COC(=O)C1=C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1Cl ZINC000067689624 569689770 /nfs/dbraw/zinc/68/97/70/569689770.db2.gz ZUHPBYFIZQNFMM-HXUWFJFHSA-N 1 0 490.004 1.927 50 0 JDAARO COC(=O)C1=C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)NC(=O)N[C@H]1c1cccc(Cl)c1 ZINC000067689641 569689920 /nfs/dbraw/zinc/68/99/20/569689920.db2.gz ATZHPBLEAMZSOE-FQEVSTJZSA-N 1 0 490.004 1.927 50 0 JDAARO COC(=O)C1=C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)NC(=O)N[C@H]1c1ccccc1Cl ZINC000067689625 569689968 /nfs/dbraw/zinc/68/99/68/569689968.db2.gz ZUHPBYFIZQNFMM-FQEVSTJZSA-N 1 0 490.004 1.927 50 0 JDAARO CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+]1CCCCC1)C(=O)[C@H]1CCCCN21 ZINC000035445393 569695534 /nfs/dbraw/zinc/69/55/34/569695534.db2.gz JTBUCYPZFQRLDE-HXUWFJFHSA-N 1 0 477.631 1.245 50 0 JDAARO CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCC[NH+]1CCCCC1)C(=O)[C@@H]1CCCCN21 ZINC000035445399 569695551 /nfs/dbraw/zinc/69/55/51/569695551.db2.gz YNVHYBPZICJYIM-NRFANRHFSA-N 1 0 491.658 1.635 50 0 JDAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)CN1c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC[C@@H]2C1=O ZINC000035445405 569695558 /nfs/dbraw/zinc/69/55/58/569695558.db2.gz DNFAQZUBVHIACU-WIYYLYMNSA-N 1 0 491.658 1.633 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)N1CC[NH+](C3CCCCC3)CC1)OCC(=O)N2 ZINC000035452022 569696990 /nfs/dbraw/zinc/69/69/90/569696990.db2.gz URCWDKBCRBWJIR-UHFFFAOYSA-N 1 0 464.588 1.423 50 0 JDAARO Cc1ccc(C[NH+]2CCC(CNC(=O)[C@H]3CCCN(c4cc(=O)n(C)c(=O)n4C)C3)CC2)cc1 ZINC000035455522 569697660 /nfs/dbraw/zinc/69/76/60/569697660.db2.gz SBXVVFHAUYZDJL-QFIPXVFZSA-N 1 0 467.614 1.637 50 0 JDAARO Cc1cccc(C[NH+]2CCC(CNC(=O)[C@H]3CCCN(c4cc(=O)n(C)c(=O)n4C)C3)CC2)c1 ZINC000035455475 569697673 /nfs/dbraw/zinc/69/76/73/569697673.db2.gz SSAULOCZVICASB-QFIPXVFZSA-N 1 0 467.614 1.637 50 0 JDAARO CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@H](C(=O)NCCN3CC[NH+](C)CC3)C2)c1C ZINC000035510244 569698064 /nfs/dbraw/zinc/69/80/64/569698064.db2.gz QOHRBBCVWHJJPH-FQEVSTJZSA-N 1 0 475.634 1.343 50 0 JDAARO CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@H](C(=O)NCCCN3CC[NH+](C)CC3)C2)c1C ZINC000035510226 569698136 /nfs/dbraw/zinc/69/81/36/569698136.db2.gz FEBHNQYCWUQZFK-NRFANRHFSA-N 1 0 489.661 1.733 50 0 JDAARO C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(N4C(=O)C(C)(C)CS4(=O)=O)cc3)cc2)CC1 ZINC000035626984 569705704 /nfs/dbraw/zinc/70/57/04/569705704.db2.gz JSBWXFHFQWHDGQ-UHFFFAOYSA-N 1 0 492.623 1.942 50 0 JDAARO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)NC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000078478032 569706213 /nfs/dbraw/zinc/70/62/13/569706213.db2.gz ORJOELOHTACMMU-NRFANRHFSA-N 1 0 470.595 1.407 50 0 JDAARO COCCn1cnc2c1c(=O)n(CC(=O)OCC[C@H]1CCCC[N@@H+]1C)c(=O)n2Cc1ccccc1 ZINC000083877971 569708688 /nfs/dbraw/zinc/70/86/88/569708688.db2.gz WOHHFWGUDCTLSP-HXUWFJFHSA-N 1 0 483.569 1.472 50 0 JDAARO O=C(CCCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21)NCCC[NH+]1CCCCC1 ZINC000085645086 569712140 /nfs/dbraw/zinc/71/21/40/569712140.db2.gz SQZRFVNOOJMHJF-UHFFFAOYSA-N 1 0 462.620 1.988 50 0 JDAARO C[NH+](C)[C@H](CNC(=O)C(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2)c1ccc2c(c1)CCO2 ZINC000090607301 569721112 /nfs/dbraw/zinc/72/11/12/569721112.db2.gz XMUAYSSJAGGRCI-OAQYLSRUSA-N 1 0 486.594 1.691 50 0 JDAARO C[NH+](C)[C@@H](CNC(=O)C(=O)Nc1ccc2c(c1)N(S(C)(=O)=O)CCC2)c1ccc2c(c1)CCO2 ZINC000090607300 569721115 /nfs/dbraw/zinc/72/11/15/569721115.db2.gz XMUAYSSJAGGRCI-NRFANRHFSA-N 1 0 486.594 1.691 50 0 JDAARO O=C(C1CC1)N1CCCN(c2nc(CN3CC[NH+](CCc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926596 569729893 /nfs/dbraw/zinc/72/98/93/569729893.db2.gz MYMVXGIGWPXTOG-UHFFFAOYSA-N 1 0 464.614 1.579 50 0 JDAARO CCCCNC(=O)N1CCN(c2nc(CN3CC[NH+](C4CCCCC4)CC3)cc(=O)[nH]2)CC1 ZINC000035926775 569730089 /nfs/dbraw/zinc/73/00/89/569730089.db2.gz ANILEJVVABPCPA-UHFFFAOYSA-N 1 0 459.639 1.852 50 0 JDAARO Cc1ccc([C@@H]2Cn3nnc(C(=O)N4CCC(C(=O)NCC[NH+]5CCCC5)CC4)c3CO2)cc1 ZINC000097943777 569746596 /nfs/dbraw/zinc/74/65/96/569746596.db2.gz NBCNXZPIRQVELB-QFIPXVFZSA-N 1 0 466.586 1.922 50 0 JDAARO CN1CC[NH+](C2(CNC(=O)C[C@H]3NC(=O)N(Cc4ccc5c(c4)OCO5)C3=O)CCCCC2)CC1 ZINC000036596441 569777344 /nfs/dbraw/zinc/77/73/44/569777344.db2.gz XHZYZJVRUZQPFN-LJQANCHMSA-N 1 0 485.585 1.497 50 0 JDAARO Cc1ccc(CN2CCCn3nc(C(=O)N(C)CC(=O)NCC[NH+]4CCCCC4)cc3C2=O)cc1 ZINC000037577680 569796253 /nfs/dbraw/zinc/79/62/53/569796253.db2.gz SJWVUCWZWZNKSZ-UHFFFAOYSA-N 1 0 480.613 1.912 50 0 JDAARO C[C@H](O)[C@H]1N[C@@]2(C(=O)Nc3ccc(Br)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000105352781 569852879 /nfs/dbraw/zinc/85/28/79/569852879.db2.gz KMYUCEWSWQJKDB-WKEQEPPJSA-N 1 0 484.350 1.793 50 0 JDAARO CC[C@]12C=CC[N@@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000167262371 569868135 /nfs/dbraw/zinc/86/81/35/569868135.db2.gz CXBGOBGJHGGWIE-MRKDMUIPSA-N 1 0 456.539 1.641 50 0 biogenic JDAARO COCCCNC(=O)[C@@H]1Cc2cc(C(F)(F)F)ccc2N2CCN(CC(=O)N3CCOCC3)C[C@@H]12 ZINC000169678696 569869205 /nfs/dbraw/zinc/86/92/05/569869205.db2.gz WAJDRGFTXUNDBM-CTNGQTDRSA-N 1 0 498.546 1.380 50 0 JDAARO COCCN(C[C@H]1CN(C[C@@H](O)COc2ccc(F)cc2)CCO1)C(=O)Cc1ccccc1 ZINC000169678825 569869246 /nfs/dbraw/zinc/86/92/46/569869246.db2.gz XOYCGOBCYONXEU-ISKFKSNPSA-N 1 0 460.546 1.984 50 0 JDAARO CC[C@H]1Oc2cc(S(=O)(=O)N3CCC[C@@H](C(=O)NCC[NH+]4CCCC4)C3)c(C)cc2NC1=O ZINC000169683988 569871290 /nfs/dbraw/zinc/87/12/90/569871290.db2.gz YMEIMIUISLFROL-IEBWSBKVSA-N 1 0 478.615 1.717 50 0 JDAARO CC[NH+]1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2cc(C)ccc2C(C)C)CC1 ZINC000170624530 569873407 /nfs/dbraw/zinc/87/34/07/569873407.db2.gz XKQOTQXABTZJEO-IBGZPJMESA-N 1 0 498.628 1.447 50 0 JDAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc(Cl)cc2Cl)CC1 ZINC000170624528 569873410 /nfs/dbraw/zinc/87/34/10/569873410.db2.gz YSSIKYBTPWCWMW-AWEZNQCLSA-N 1 0 497.383 1.312 50 0 JDAARO CC(=O)N1CCC(Nc2cc(C(=O)NC[C@@H](O)C[N@@H+]3CCc4ccccc4C3)ncn2)CC1 ZINC000220119715 569883564 /nfs/dbraw/zinc/88/35/64/569883564.db2.gz JLCCNYVTIWRPIZ-OAQYLSRUSA-N 1 0 452.559 1.048 50 0 JDAARO CC[C@]12C=CC[N@@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@H]32 ZINC000229888074 570041796 /nfs/dbraw/zinc/04/17/96/570041796.db2.gz CXBGOBGJHGGWIE-VNHUITGYSA-N 1 0 456.539 1.641 50 0 biogenic JDAARO Cc1cccc(N2CC[N@@H+](CCCNC(=O)c3cc4c(s3)n(C)c(=O)n(C)c4=O)C[C@H]2C)c1 ZINC000230073898 570044442 /nfs/dbraw/zinc/04/44/42/570044442.db2.gz KXQAENFQXIEKMX-QGZVFWFLSA-N 1 0 469.611 1.938 50 0 JDAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@@H](C)O3)C1 ZINC000245241254 570058444 /nfs/dbraw/zinc/05/84/44/570058444.db2.gz ZOIXDOYITCFWMV-FGTMMUONSA-N 1 0 478.615 1.716 50 0 JDAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 ZINC000245258097 570060806 /nfs/dbraw/zinc/06/08/06/570060806.db2.gz JGNZBIWMRXLHDE-HBMCJLEFSA-N 1 0 486.679 1.551 50 0 JDAARO C[C@@H]1CCC[C@@H](C)[NH+]1CCCNC(=O)[C@H]1CCCN(S(=O)(=O)N2CCC3(CC2)OCCO3)C1 ZINC000245258098 570060864 /nfs/dbraw/zinc/06/08/64/570060864.db2.gz JGNZBIWMRXLHDE-NJYVYQBISA-N 1 0 486.679 1.551 50 0 JDAARO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 ZINC000247814879 570069726 /nfs/dbraw/zinc/06/97/26/570069726.db2.gz FRZXJZPCLKMHAP-FIXDAVPBSA-N 1 0 467.909 1.934 50 0 JDAARO CCOC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000248121647 570074736 /nfs/dbraw/zinc/07/47/36/570074736.db2.gz SELFMECKQZVAPJ-SRCYTUNASA-N 1 0 461.518 1.979 50 0 JDAARO O=C([C@H]1CN(S(=O)(=O)c2ccccc2Cl)CCO1)N1CC[NH+](CC2CCOCC2)CC1 ZINC000253427880 570098883 /nfs/dbraw/zinc/09/88/83/570098883.db2.gz OKLKNCGMCQQUAR-LJQANCHMSA-N 1 0 472.007 1.300 50 0 JDAARO CC[NH+](CC)CCOC1CN(C(=O)[C@H]2CN(S(=O)(=O)c3ccccc3Cl)CCO2)C1 ZINC000253430603 570098900 /nfs/dbraw/zinc/09/89/00/570098900.db2.gz XALUHAWIKCNQFN-GOSISDBHSA-N 1 0 459.996 1.299 50 0 JDAARO Cn1c(N2CCN(c3ccccn3)CC2)nc2c1c(=O)n(Cc1ccccc1Cl)c(=O)n2C ZINC000002306870 194159537 /nfs/dbraw/zinc/15/95/37/194159537.db2.gz DHXMCMNHAJNGDQ-UHFFFAOYSA-N 1 0 465.945 1.857 50 0 JDAARO C[C@H]1CCC[C@H](C)[NH+]1CCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000002964783 194183910 /nfs/dbraw/zinc/18/39/10/194183910.db2.gz BPAVGWFDMSDSAY-OALUTQOASA-N 1 0 472.652 1.161 50 0 JDAARO CC(C)[N@H+](CCNC(=O)C1CCN(S(=O)(=O)N2CCOCC2)CC1)Cc1ccccc1 ZINC000004034820 194371066 /nfs/dbraw/zinc/37/10/66/194371066.db2.gz WYFQLWCZJGLWTR-UHFFFAOYSA-N 1 0 452.621 1.302 50 0 JDAARO Cn1c2nc(NCC[NH+](C)C)n(C[C@H](O)COc3ccc(Cl)cc3Cl)c2c(=O)[nH]c1=O ZINC000004102491 194377862 /nfs/dbraw/zinc/37/78/62/194377862.db2.gz ZYQJAAIPIQIGKK-LBPRGKRZSA-N 1 0 471.345 1.144 50 0 biogenic JDAARO CC[N@@H+]1CCC[C@H]1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCC(C)CC3)c2c1=O ZINC000004110503 194379144 /nfs/dbraw/zinc/37/91/44/194379144.db2.gz LSJYKAZFZRVSTK-KRWDZBQOSA-N 1 0 495.671 1.788 50 0 JDAARO O=C(CN1CCN(S(=O)(=O)c2cccs2)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000009952685 195034802 /nfs/dbraw/zinc/03/48/02/195034802.db2.gz XVZWJPVVJUXCJN-UHFFFAOYSA-N 1 0 470.661 1.206 50 0 JDAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)CN1C(=O)COc2ccc(S(=O)(=O)N3CCC(C)CC3)cc21 ZINC000009962959 195039807 /nfs/dbraw/zinc/03/98/07/195039807.db2.gz ISPMYWRRTYDCED-GOSISDBHSA-N 1 0 478.615 1.433 50 0 JDAARO CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCC[NH+]2CCCC2)C(=O)CO3)CC1 ZINC000009962970 195039844 /nfs/dbraw/zinc/03/98/44/195039844.db2.gz LZGHCAHCAPUBDF-UHFFFAOYSA-N 1 0 464.588 1.045 50 0 JDAARO CC[C@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC[C@H]3C[N@H+](CC(C)C)CCO3)CC2)cc1 ZINC000012601293 195046510 /nfs/dbraw/zinc/04/65/10/195046510.db2.gz SUNQFEAPQHSMLP-GMAHTHKFSA-N 1 0 494.702 1.979 50 0 JDAARO O=C(C[NH+]1CCCCCCC1)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000012771044 195117474 /nfs/dbraw/zinc/11/74/74/195117474.db2.gz HYRKXPYDHNIMKM-UHFFFAOYSA-N 1 0 451.589 1.947 50 0 JDAARO CC(C)CC[N@H+](CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1)C1CC1 ZINC000012847618 195152929 /nfs/dbraw/zinc/15/29/29/195152929.db2.gz PXPBNHDNTDKVKP-UHFFFAOYSA-N 1 0 451.589 1.801 50 0 JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3cccc(Cl)c3NC2=O)cc1 ZINC000020610845 195184262 /nfs/dbraw/zinc/18/42/62/195184262.db2.gz VRQNZLXFCFAANY-SYSFZUQMSA-N 1 0 482.924 1.535 50 0 biogenic JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@]32c3cc(Cl)cc(C)c3NC2=O)cc1 ZINC000020611285 195184981 /nfs/dbraw/zinc/18/49/81/195184981.db2.gz APMNJQBDRKMCMF-NRGSMNHXSA-N 1 0 496.951 1.843 50 0 biogenic JDAARO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCN1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000020675310 195200227 /nfs/dbraw/zinc/20/02/27/195200227.db2.gz BHGMXCCOFHJYOV-UHFFFAOYSA-N 1 0 471.565 1.955 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC4)cc32)CC1 ZINC000020683481 195204381 /nfs/dbraw/zinc/20/43/81/195204381.db2.gz WSYZNZVMSHZGNI-UHFFFAOYSA-N 1 0 475.615 1.070 50 0 JDAARO Cc1ccc(C[N@H+]2CC[C@H](CNC(=O)CCc3nnc4ccc(N5CCN(C)CC5)nn43)C2)cc1 ZINC000020923604 195248846 /nfs/dbraw/zinc/24/88/46/195248846.db2.gz CQYVTKZODXZUGB-JOCHJYFZSA-N 1 0 476.629 1.755 50 0 JDAARO O=c1ccc(-c2ccc(S(=O)(=O)NCCCN3CC[NH+](Cc4ccccc4)CC3)s2)n[nH]1 ZINC000020984941 195260295 /nfs/dbraw/zinc/26/02/95/195260295.db2.gz JNPSSSRGNPTKKJ-UHFFFAOYSA-N 1 0 473.624 1.985 50 0 JDAARO COc1ccc(C[N@H+]2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)c(OC)c1C ZINC000020998328 195265420 /nfs/dbraw/zinc/26/54/20/195265420.db2.gz NVOLDTFOZHVARE-LJQANCHMSA-N 1 0 451.593 1.908 50 0 JDAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C(=O)NCC[NH+]1CCCCCC1 ZINC000021022441 195267817 /nfs/dbraw/zinc/26/78/17/195267817.db2.gz CDYSQITXNJQZMV-JOCHJYFZSA-N 1 0 462.616 1.741 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)NCCC[NH+](CC)CC)N2C(C)=O ZINC000021023573 195268495 /nfs/dbraw/zinc/26/84/95/195268495.db2.gz PVSFVZWZUJJRSL-OAQYLSRUSA-N 1 0 452.621 1.843 50 0 JDAARO CCCc1cc(=O)n2nc(N3CCC(C(=O)NCCCN4CC[NH+](CC)CC4)CC3)sc2n1 ZINC000021166074 195288907 /nfs/dbraw/zinc/28/89/07/195288907.db2.gz SHAXAFWFJCNCJR-UHFFFAOYSA-N 1 0 475.663 1.464 50 0 JDAARO C[C@@H]1C[NH+](CC2CCN(C(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)CC2)C[C@@H](C)O1 ZINC000058393972 195378846 /nfs/dbraw/zinc/37/88/46/195378846.db2.gz UODLUPLAZORZIV-RTBURBONSA-N 1 0 465.616 1.669 50 0 JDAARO CN(C)C(=O)[C@H]1CCC[N@@H+]1CCCNC(=O)CCNC(=O)c1ccc(Br)cc1 ZINC000058392421 195378873 /nfs/dbraw/zinc/37/88/73/195378873.db2.gz JXMZEAQEZFELPE-QGZVFWFLSA-N 1 0 453.381 1.628 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC[C@H](c2ccco2)[NH+](CC)CC)c1 ZINC000058439438 195379623 /nfs/dbraw/zinc/37/96/23/195379623.db2.gz LAOZJQLPPJWDJY-GOSISDBHSA-N 1 0 452.577 1.671 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC[C@@H](c2ccco2)[NH+](CC)CC)c1 ZINC000058439437 195379693 /nfs/dbraw/zinc/37/96/93/195379693.db2.gz LAOZJQLPPJWDJY-SFHVURJKSA-N 1 0 452.577 1.671 50 0 JDAARO COc1ccc(C(=O)NC[C@]2([NH+](C)C)CCC[C@H](C)C2)cc1S(=O)(=O)N1CCOCC1 ZINC000058201578 195373305 /nfs/dbraw/zinc/37/33/05/195373305.db2.gz XXUWSYJGGKMUNQ-JTSKRJEESA-N 1 0 453.605 1.956 50 0 JDAARO CCn1c2c(nc(CCC(=O)NCCCN3CC[NH+](C)CC3)c1=O)c(C)nn2-c1ccccc1 ZINC000021641238 195318987 /nfs/dbraw/zinc/31/89/87/195318987.db2.gz GDQZVAOMIOSTHD-UHFFFAOYSA-N 1 0 465.602 1.597 50 0 JDAARO Cn1c2ncn(CC(=O)Nc3ccc(N4CC[NH+](Cc5ccccc5)CC4)cc3)c2c(=O)n(C)c1=O ZINC000062734783 195430570 /nfs/dbraw/zinc/43/05/70/195430570.db2.gz WJMWXYFTQYSLQR-UHFFFAOYSA-N 1 0 487.564 1.395 50 0 JDAARO Cc1cccc(N2CCN(C(=O)c3ccc(N4CC[NH2+]CC4)c(NS(C)(=O)=O)c3)CC2)c1 ZINC000096495062 130106726 /nfs/dbraw/zinc/10/67/26/130106726.db2.gz NAXXLUQWYWMUST-UHFFFAOYSA-N 1 0 457.600 1.739 50 0 JDAARO CC(C)Cc1ccc(S(=O)(=O)N(CCCN2CCOCC2)CC(=O)N2CC[NH2+]CC2)cc1 ZINC000045974288 519439779 /nfs/dbraw/zinc/43/97/79/519439779.db2.gz VWKUKPOWGCMCAS-UHFFFAOYSA-N 1 0 466.648 1.030 50 0 JDAARO CC(C)c1ccc(-n2nc(C(=O)NCC[NH+](C)C)c(=O)n(Cc3ccccc3F)c2=O)cc1 ZINC000036087828 519834223 /nfs/dbraw/zinc/83/42/23/519834223.db2.gz LQUDCQGGMXIIPP-UHFFFAOYSA-N 1 0 453.518 1.996 50 0 JDAARO CCN(CC(=O)NCC1([NH+]2CCOCC2)CCCCC1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000014777154 520332057 /nfs/dbraw/zinc/33/20/57/520332057.db2.gz FYKNHNNNWYRZIJ-UHFFFAOYSA-N 1 0 498.628 1.145 50 0 JDAARO CC[NH+](CC)CCCNC(=O)Cn1cc2c(n1)-c1c(C)c(C(=O)N3CCOCC3)oc1CC2 ZINC000020510528 520612425 /nfs/dbraw/zinc/61/24/25/520612425.db2.gz FPMNDKPVSCUANH-UHFFFAOYSA-N 1 0 457.575 1.871 50 0 JDAARO CCC[C@@H](C)[NH+]1CCN(C(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1 ZINC000021653008 520651297 /nfs/dbraw/zinc/65/12/97/520651297.db2.gz TYJAAUTUOAPNHD-CQSZACIVSA-N 1 0 472.995 1.624 50 0 JDAARO CC[NH+](CC)CCNC(=O)CN1c2cc(S(=O)(=O)N3CCCC3)ccc2N2CCCC[C@H]2C1=O ZINC000064966580 520670677 /nfs/dbraw/zinc/67/06/77/520670677.db2.gz QMTIFOHNWQEDNC-NRFANRHFSA-N 1 0 491.658 1.635 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+](CC)CC)C(=O)[C@H]1CCCCN21 ZINC000064966499 520670981 /nfs/dbraw/zinc/67/09/81/520670981.db2.gz SXASYXRUUKSJFQ-OAQYLSRUSA-N 1 0 493.674 1.881 50 0 JDAARO CC[NH+](CC)CCNC(=O)c1cc2n(n1)C[C@](C)(C(=O)NCc1ccc(F)cc1)N(C)C2=O ZINC000021876585 520682596 /nfs/dbraw/zinc/68/25/96/520682596.db2.gz BKWQLXGRXNQBFL-HSZRJFAPSA-N 1 0 458.538 1.255 50 0 JDAARO CC[NH+](CC)CCNC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NCc1ccc(F)cc1)N(C)C2=O ZINC000021876588 520683083 /nfs/dbraw/zinc/68/30/83/520683083.db2.gz BKWQLXGRXNQBFL-QHCPKHFHSA-N 1 0 458.538 1.255 50 0 JDAARO CCOC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2C)c1 ZINC000033033518 520742749 /nfs/dbraw/zinc/74/27/49/520742749.db2.gz UVCPTMLGRRLETM-UHFFFAOYSA-N 1 0 474.583 1.841 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+](C)C)C(=O)[C@@H]1CCCCN21 ZINC000064966488 520811005 /nfs/dbraw/zinc/81/10/05/520811005.db2.gz GQJUMFHHLZPULC-IBGZPJMESA-N 1 0 465.620 1.100 50 0 JDAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccn3)CC2)=[NH+][C@H]1c1ccc(OC)c(OC)c1 ZINC000018156290 521092583 /nfs/dbraw/zinc/09/25/83/521092583.db2.gz KGXYEEZLBCDRSB-SFTDATJTSA-N 1 0 467.526 1.627 50 0 JDAARO CCN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021877533 521536597 /nfs/dbraw/zinc/53/65/97/521536597.db2.gz FMGKJLFVCNUNDX-DEOSSOPVSA-N 1 0 458.607 1.782 50 0 JDAARO CCOC(=O)c1nnn(-c2nonc2N)c1CN1CC[NH+](C23CC4CC(CC(C4)C2)C3)CC1 ZINC000022753132 521606018 /nfs/dbraw/zinc/60/60/18/521606018.db2.gz GDZRHHODNXDWNL-UHFFFAOYSA-N 1 0 456.551 1.496 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)CC2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)CC1 ZINC000033254568 521679425 /nfs/dbraw/zinc/67/94/25/521679425.db2.gz IOSQZIBDPOGDHD-UHFFFAOYSA-N 1 0 450.649 1.930 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)Cn2cc3c(n2)-c2c(C)c(C(=O)N4CCCC4)oc2CC3)CC1 ZINC000020510652 521679962 /nfs/dbraw/zinc/67/99/62/521679962.db2.gz MYHDOHWLCPWBPW-UHFFFAOYSA-N 1 0 482.629 1.930 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)Cn2nc(C)c3nn(-c4ccccc4)c(-n4cccc4)c3c2=O)CC1 ZINC000033267320 521682924 /nfs/dbraw/zinc/68/29/24/521682924.db2.gz GOARFLSDZOUKNA-UHFFFAOYSA-N 1 0 488.596 1.435 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc4c(c3)nnn4C(C)C)C2)CC1 ZINC000033262797 521682997 /nfs/dbraw/zinc/68/29/97/521682997.db2.gz DIWNXTXXIFQXEH-IBGZPJMESA-N 1 0 491.662 1.167 50 0 JDAARO CC[NH+]1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2c(Cl)cccc2Cl)CC1 ZINC000020518851 521689838 /nfs/dbraw/zinc/68/98/38/521689838.db2.gz FDCNLTQJGIADEP-UHFFFAOYSA-N 1 0 465.385 1.926 50 0 JDAARO CC[NH+]1CCN(c2ccc(N3CCC[C@H](C(=O)N4CCN(C(=O)c5ccco5)CC4)C3)nn2)CC1 ZINC000021886344 521698636 /nfs/dbraw/zinc/69/86/36/521698636.db2.gz HSZDCESUXPVGOF-FQEVSTJZSA-N 1 0 481.601 1.413 50 0 JDAARO COC(=O)c1c(OCCC[NH+](C)C)cc(=O)n2c1CCN(C(=O)c1ccc(-n3cccn3)cc1)CC2 ZINC000014953528 521774859 /nfs/dbraw/zinc/77/48/59/521774859.db2.gz UWEGKQKTUOLCAE-UHFFFAOYSA-N 1 0 493.564 1.850 50 0 JDAARO COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CCN(C(=O)c1cncs1)CC2 ZINC000014989439 521777576 /nfs/dbraw/zinc/77/75/76/521777576.db2.gz ILVZEOFLCMGBGG-UHFFFAOYSA-N 1 0 460.556 1.655 50 0 JDAARO COc1cc(OC)c(OC)cc1C[N@H+]1CCc2nnc([C@H](NS(C)(=O)=O)C(C)C)n2CC1 ZINC000012328887 522824900 /nfs/dbraw/zinc/82/49/00/522824900.db2.gz OVZIAZLZLCBVMX-HXUWFJFHSA-N 1 0 467.592 1.609 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)N3CC[NH+](C4CCCCC4)CC3)n2)nn(-c2ccccc2)c1=O ZINC000045945618 523096681 /nfs/dbraw/zinc/09/66/81/523096681.db2.gz VEFKOMRMRRXXJL-UHFFFAOYSA-N 1 0 479.541 1.555 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)N3CC[NH+](C4CCCCC4)CC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000035481712 523097233 /nfs/dbraw/zinc/09/72/33/523097233.db2.gz IQSIRICGIWQSFB-UHFFFAOYSA-N 1 0 497.531 1.694 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)N3CCC([NH+]4CCCCC4)CC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000021884028 523097405 /nfs/dbraw/zinc/09/74/05/523097405.db2.gz CMHULWRHPGQDFX-UHFFFAOYSA-N 1 0 497.531 1.694 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCC[N@H+](C)Cc3ccccc3)n2)nn(-c2ccc(C)cc2)c1=O ZINC000045946403 523099714 /nfs/dbraw/zinc/09/97/14/523099714.db2.gz XGOXVYVUPPZZFS-UHFFFAOYSA-N 1 0 489.536 1.634 50 0 JDAARO COc1ccc(-n2nc(C(=O)NCC(=O)NCCC[NH+]3CCCC3)c3ccccc3c2=O)cc1 ZINC000009833585 523342509 /nfs/dbraw/zinc/34/25/09/523342509.db2.gz IUMRVWGQWCMWKT-UHFFFAOYSA-N 1 0 463.538 1.726 50 0 JDAARO COc1ccc(C(=O)N(CC[N@@H+]2CCCC[C@@H]2C)CCS(=O)(=O)N2CCNCC2)cc1 ZINC000046141061 523612092 /nfs/dbraw/zinc/61/20/92/523612092.db2.gz NYRSSJXXCDEZCP-IBGZPJMESA-N 1 0 452.621 1.247 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCC3)nn2C[C@@]1(C)C(=O)NCc1ccccc1 ZINC000021876235 523727925 /nfs/dbraw/zinc/72/79/25/523727925.db2.gz GADKOOARTBMRBR-DEOSSOPVSA-N 1 0 452.559 1.260 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCC[NH+]3CCCC3)nn2C[C@@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000021876763 523729852 /nfs/dbraw/zinc/72/98/52/523729852.db2.gz ASHWSEBAYDPGLE-QHCPKHFHSA-N 1 0 456.522 1.009 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCC[NH+]3CCCCC3)nn2C[C@@]1(C)C(=O)NCc1ccccc1 ZINC000021876460 523730235 /nfs/dbraw/zinc/73/02/35/523730235.db2.gz FQYYIEFRJZSGKY-DEOSSOPVSA-N 1 0 452.559 1.260 50 0 JDAARO C[NH+]1CCC(N2CCN(C(=O)[C@@H]3CCCN(S(=O)(=O)c4ccc(-c5cc[nH]n5)o4)C3)CC2)CC1 ZINC000033262303 523769746 /nfs/dbraw/zinc/76/97/46/523769746.db2.gz NWZQXDMYFZYMFL-GOSISDBHSA-N 1 0 490.630 1.309 50 0 JDAARO C[NH+]1CCN(CCCNC(=O)Cn2c3ccccc3n(Cc3ccc(Cl)cc3)c(=O)c2=O)CC1 ZINC000033068589 523896298 /nfs/dbraw/zinc/89/62/98/523896298.db2.gz FMMLQGIUIQETEF-UHFFFAOYSA-N 1 0 484.000 1.619 50 0 JDAARO C[NH+]1CCN(CCNC(=O)c2ccccc2CN2c3ccccc3C(=O)N3CCC[C@H]3C2=O)CC1 ZINC000035459568 523903436 /nfs/dbraw/zinc/90/34/36/523903436.db2.gz XHZNTZUFGDWWGZ-DEOSSOPVSA-N 1 0 475.593 1.815 50 0 JDAARO C[NH+]1CCN(CCNC(=O)c2cccc(CN3c4ccccc4C(=O)N4CCC[C@H]4C3=O)c2)CC1 ZINC000021711796 523903898 /nfs/dbraw/zinc/90/38/98/523903898.db2.gz PYRGZZKEIGOPET-DEOSSOPVSA-N 1 0 475.593 1.815 50 0 JDAARO CCc1ccc(S(=O)(=O)Nc2cc(C(=O)N(C)CC(=O)NC)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033482 524015827 /nfs/dbraw/zinc/01/58/27/524015827.db2.gz YFIBJHARDVHAJK-UHFFFAOYSA-N 1 0 473.599 1.277 50 0 JDAARO COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CC[NH+](C)CC2)cc1 ZINC000022797208 524045028 /nfs/dbraw/zinc/04/50/28/524045028.db2.gz MKDKDSLBYIDAHD-HXUWFJFHSA-N 1 0 454.527 1.145 50 0 JDAARO CCc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)[NH+](C)C)cc1 ZINC000022684485 524048824 /nfs/dbraw/zinc/04/88/24/524048824.db2.gz FPOBXXAVNHXXCO-UNMCSNQZSA-N 1 0 493.651 1.747 50 0 JDAARO CNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2c(C)cc(C)cc2C)c1 ZINC000033033646 524070686 /nfs/dbraw/zinc/07/06/86/524070686.db2.gz BDSDKPKTIKBLEB-UHFFFAOYSA-N 1 0 487.626 1.640 50 0 JDAARO CNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(C)c(C)c2)c1 ZINC000033033367 524070814 /nfs/dbraw/zinc/07/08/14/524070814.db2.gz NTVMFAYNVSPCCF-UHFFFAOYSA-N 1 0 473.599 1.332 50 0 JDAARO Cc1ccc(C)c(C[NH+]2CCC(CNC(=O)[C@@H]3CCCN(c4cc(=O)n(C)c(=O)n4C)C3)CC2)c1 ZINC000035455563 524101356 /nfs/dbraw/zinc/10/13/56/524101356.db2.gz JLCZGPWSTDJYMG-JOCHJYFZSA-N 1 0 481.641 1.946 50 0 JDAARO Cc1ccc(C)c(S(=O)(=O)N(CCCN2CCCC2=O)CCC(=O)N2CC[NH2+]CC2)c1 ZINC000045944049 524186589 /nfs/dbraw/zinc/18/65/89/524186589.db2.gz PWJJYVMVRDFOKP-UHFFFAOYSA-N 1 0 450.605 1.129 50 0 JDAARO C[C@@H]1CCC[N@H+](CCCNC(=O)CCC(=O)N2CCc3c(c(C(=O)N4CCCCC4)nn3C)C2)C1 ZINC000035457794 524223653 /nfs/dbraw/zinc/22/36/53/524223653.db2.gz BAWUTVWKSAIWTN-HXUWFJFHSA-N 1 0 486.661 1.949 50 0 JDAARO Cc1cc(C)c(S(=O)(=O)N(CCCN2CCCC2=O)CC(=O)N2CC[NH2+]CC2)cc1C ZINC000045974178 524313019 /nfs/dbraw/zinc/31/30/19/524313019.db2.gz OKBHMGFPWBAJHN-UHFFFAOYSA-N 1 0 450.605 1.047 50 0 JDAARO COc1ccc(F)cc1S(=O)(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CC[NH+](C)CC1 ZINC000022798347 524325189 /nfs/dbraw/zinc/32/51/89/524325189.db2.gz ODGJOIZKWSSTHG-KRWDZBQOSA-N 1 0 451.520 1.830 50 0 JDAARO COc1ccccc1CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CC[NH+](C)CC1 ZINC000022797265 524457548 /nfs/dbraw/zinc/45/75/48/524457548.db2.gz AFDDBBAMGBQVJY-IBGZPJMESA-N 1 0 454.527 1.145 50 0 JDAARO Cc1ccc(CNC(=O)[C@@]2(C)Cn3nc(C(=O)NCC[NH+]4CCCCC4)cc3C(=O)N2C)cc1 ZINC000021877355 524546786 /nfs/dbraw/zinc/54/67/86/524546786.db2.gz UFSRBEMDUKETPG-RUZDIDTESA-N 1 0 466.586 1.568 50 0 JDAARO COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N2CC[NH2+]CC2)C[C@H](C)c2ccccc2)c1 ZINC000045974461 524873246 /nfs/dbraw/zinc/87/32/46/524873246.db2.gz PTJHWPWMWIATOI-SFHVURJKSA-N 1 0 461.584 1.930 50 0 JDAARO COc1ccc(S(=O)(=O)N2CCC([NH2+][C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)cc1 ZINC000009906755 525021979 /nfs/dbraw/zinc/02/19/79/525021979.db2.gz HRJRCVWJIZGKCB-FQEVSTJZSA-N 1 0 461.515 1.909 50 0 JDAARO COc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@@H]3CCCO3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033666 525077105 /nfs/dbraw/zinc/07/71/05/525077105.db2.gz MYOVBUCTYGYNTL-IBGZPJMESA-N 1 0 474.583 1.814 50 0 JDAARO Cc1ccccc1OC[C@H](O)C[NH2+]CCN1CCN(C[C@@H](O)COc2ccccc2C)CC1 ZINC000022787740 525312257 /nfs/dbraw/zinc/31/22/57/525312257.db2.gz PZQWGNFRQTVRRH-DNQXCXABSA-N 1 0 457.615 1.690 50 0 JDAARO Cc1[nH]c(C(=O)N2CCC[C@H](C(=O)NCCN3CC[NH+](C)CC3)C2)c(C)c1C(=O)OC(C)C ZINC000035482255 525410322 /nfs/dbraw/zinc/41/03/22/525410322.db2.gz OWDXSUBKMZFRIT-IBGZPJMESA-N 1 0 461.607 1.413 50 0 JDAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCN(C)CC3)ccc2N2CC[NH2+]CC2)c(C)c1 ZINC000033033317 525592308 /nfs/dbraw/zinc/59/23/08/525592308.db2.gz QLCMRVBBHPXFBM-UHFFFAOYSA-N 1 0 471.627 1.901 50 0 JDAARO Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)NCCCN3CCCC3=O)c2)cc1 ZINC000033121032 525609680 /nfs/dbraw/zinc/60/96/80/525609680.db2.gz AYGSAINHFCESIK-UHFFFAOYSA-N 1 0 499.637 1.948 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H]1C(=O)N1CC[NH+](C3CCCCC3)CC1)OCC(=O)N2 ZINC000035482363 525613962 /nfs/dbraw/zinc/61/39/62/525613962.db2.gz ZKAHIDUPVMUFAW-HXUWFJFHSA-N 1 0 490.626 1.956 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H]1C(=O)N1CC[NH+](C3CCCCC3)CC1)OCC(=O)N2 ZINC000035482364 525615864 /nfs/dbraw/zinc/61/58/64/525615864.db2.gz ZKAHIDUPVMUFAW-FQEVSTJZSA-N 1 0 490.626 1.956 50 0 JDAARO Cc1c2c(nn1-c1ccccc1)c(C)nn([C@H](C)C(=O)NCCCN1CC[NH+](C)CC1)c2=O ZINC000064971244 525938151 /nfs/dbraw/zinc/93/81/51/525938151.db2.gz KZSOFPIVPNWKSN-LJQANCHMSA-N 1 0 451.575 1.514 50 0 JDAARO Cc1c2c(nn1-c1ccccc1)c(C)nn([C@@H](C)C(=O)NCCCN1CC[NH+](C)CC1)c2=O ZINC000064971243 525938796 /nfs/dbraw/zinc/93/87/96/525938796.db2.gz KZSOFPIVPNWKSN-IBGZPJMESA-N 1 0 451.575 1.514 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)n1CC[NH+]1CCN(Cc2ccccc2Cl)CC1 ZINC000022816527 525943574 /nfs/dbraw/zinc/94/35/74/525943574.db2.gz JZOXZKPEZNVLCX-UHFFFAOYSA-N 1 0 469.977 1.466 50 0 JDAARO Cc1c2cnn(CC(=O)NCCN3CC[NH+](C)CC3)c(=O)c2c(C)n1Cc1ccccc1F ZINC000020417606 525993809 /nfs/dbraw/zinc/99/38/09/525993809.db2.gz XPUWSETYPGSJCI-UHFFFAOYSA-N 1 0 454.550 1.366 50 0 JDAARO COc1cccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)NC[C@H]3CCCO3)c2)c1 ZINC000033121325 526244054 /nfs/dbraw/zinc/24/40/54/526244054.db2.gz RKZILKYJWPFDMM-LJQANCHMSA-N 1 0 474.583 1.814 50 0 JDAARO Cc1nn(CC(=O)Nc2ccc3c(c2)nc(CN2CC[NH+](C)CC2)n3C)c(=O)c2ccccc12 ZINC000022822130 526268531 /nfs/dbraw/zinc/26/85/31/526268531.db2.gz PUDMNMWIUVCIOD-UHFFFAOYSA-N 1 0 459.554 1.978 50 0 JDAARO O=C(CCN(CCCN1CCOCC1)C(=O)c1cccc(Br)c1)N1CC[NH2+]CC1 ZINC000045966638 526473784 /nfs/dbraw/zinc/47/37/84/526473784.db2.gz JGJULKLQAGFBNX-UHFFFAOYSA-N 1 0 467.408 1.436 50 0 JDAARO Cc1nc(-c2csc(S(=O)(=O)N3CCC[C@H](C(=O)NCC[NH+]4CCCC4)C3)c2)no1 ZINC000033279310 526623728 /nfs/dbraw/zinc/62/37/28/526623728.db2.gz GMNUCLQBSVKCNO-HNNXBMFYSA-N 1 0 453.590 1.719 50 0 JDAARO O=C(CN(CCCN1CCOCC1)C(=O)c1ccc(Br)cc1)N1CC[NH2+]CC1 ZINC000033032492 526695784 /nfs/dbraw/zinc/69/57/84/526695784.db2.gz VJEKWRZVVFBHLQ-UHFFFAOYSA-N 1 0 453.381 1.045 50 0 JDAARO O=C(c1cccc(Cl)c1)N(CCC[NH+]1CCCCC1)CCS(=O)(=O)N1CCNCC1 ZINC000046141042 526758471 /nfs/dbraw/zinc/75/84/71/526758471.db2.gz ISQPPIHWHYSCFJ-UHFFFAOYSA-N 1 0 457.040 1.893 50 0 JDAARO O=C(CN1CCN(C(=O)Nc2ccc(Br)cc2)CC1=O)NCC[NH+]1CCCCC1 ZINC000035537313 526762468 /nfs/dbraw/zinc/76/24/68/526762468.db2.gz YBCLVTQBLKMCBF-UHFFFAOYSA-N 1 0 466.380 1.727 50 0 JDAARO O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000022798673 526774539 /nfs/dbraw/zinc/77/45/39/526774539.db2.gz WFIPMZWSGHIUJT-UHFFFAOYSA-N 1 0 458.603 1.684 50 0 JDAARO O=C(CN1c2cc(S(=O)(=O)N3CCCC3)ccc2N2CCCC[C@@H]2C1=O)NCC[NH+]1CCCC1 ZINC000064966621 526825583 /nfs/dbraw/zinc/82/55/83/526825583.db2.gz XEDJCIIDQWWZTJ-OAQYLSRUSA-N 1 0 489.642 1.389 50 0 JDAARO Cn1c(=O)cc(N2CCC(C(=O)NCC3CC[NH+](Cc4ccccc4F)CC3)CC2)n(C)c1=O ZINC000033124388 527029446 /nfs/dbraw/zinc/02/94/46/527029446.db2.gz HJVXVRZOPMPPLS-UHFFFAOYSA-N 1 0 471.577 1.468 50 0 JDAARO Cn1c(=O)cc(N2CCC[C@@H](C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)C2)n(C)c1=O ZINC000035455490 527029526 /nfs/dbraw/zinc/02/95/26/527029526.db2.gz LKXSQCBMWBWCIG-HSZRJFAPSA-N 1 0 481.641 1.761 50 0 JDAARO O=C1N[C@@H](COCc2ccccc2)C(=O)N2C[C@@H]([NH2+]Cc3cnn(-c4ccccc4F)c3)C[C@@H]12 ZINC000014741875 527082865 /nfs/dbraw/zinc/08/28/65/527082865.db2.gz MFNODOFJPZKIIX-RRPUWOKSSA-N 1 0 463.513 1.786 50 0 JDAARO Cn1c2ccc([C@H](O)COc3ccc(C[NH2+]CCCN4CCOCC4)cc3)cc2n(C)c1=O ZINC000016363914 527106529 /nfs/dbraw/zinc/10/65/29/527106529.db2.gz LQRLJWHGQWPENL-XMMPIXPASA-N 1 0 454.571 1.801 50 0 JDAARO Cn1c2ccc([C@@H](O)COc3ccc(C[NH2+]CCCN4CCOCC4)cc3)cc2n(C)c1=O ZINC000016363912 527106787 /nfs/dbraw/zinc/10/67/87/527106787.db2.gz LQRLJWHGQWPENL-DEOSSOPVSA-N 1 0 454.571 1.801 50 0 JDAARO Cn1c2ccccc2n(CC(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)c(=O)c1=O ZINC000033068447 527111271 /nfs/dbraw/zinc/11/12/71/527111271.db2.gz CSUKWHGINNVPDG-UHFFFAOYSA-N 1 0 453.518 1.168 50 0 JDAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(Cc3ccccc3F)c2c(=O)[nH]c1=O ZINC000022784362 527119824 /nfs/dbraw/zinc/11/98/24/527119824.db2.gz YBORMIHMFVATJG-UHFFFAOYSA-N 1 0 462.529 1.929 50 0 JDAARO NS(=O)(=O)c1ccc(CCNC(=O)CN2CC[NH+](Cc3cccc4ccccc43)CC2)cc1 ZINC000022797767 527310477 /nfs/dbraw/zinc/31/04/77/527310477.db2.gz MRBKHPWSFGBOKI-UHFFFAOYSA-N 1 0 466.607 1.964 50 0 JDAARO O=C(NCCC[NH+]1CCC(Cc2ccccc2)CC1)[C@H]1CCCN(S(=O)(=O)N2CCOCC2)C1 ZINC000020511128 527660187 /nfs/dbraw/zinc/66/01/87/527660187.db2.gz CFPHGLMCBDMVLX-DEOSSOPVSA-N 1 0 492.686 1.736 50 0 JDAARO O=C(NCCCN1CC[NH+](CCCNC(=O)c2ccc3c(c2)OCO3)CC1)c1ccc2c(c1)OCO2 ZINC000020493887 527666317 /nfs/dbraw/zinc/66/63/17/527666317.db2.gz NXCCAYRNFALKBB-UHFFFAOYSA-N 1 0 496.564 1.702 50 0 JDAARO Cc1c2cc3c(cc2oc(=O)c1CC(=O)N1CCN(CC(=O)NCC[NH+](C)C)CC1)OC(C)(C)CC3 ZINC000008764622 554665024 /nfs/dbraw/zinc/66/50/24/554665024.db2.gz CVDNDFJEFXPHJQ-UHFFFAOYSA-N 1 0 498.624 1.570 50 0 biogenic JDAARO COc1cccc(C(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)c1 ZINC000008764835 554665352 /nfs/dbraw/zinc/66/53/52/554665352.db2.gz IZZYWZKFZALMTO-IBGZPJMESA-N 1 0 457.600 1.933 50 0 biogenic JDAARO CCn1c(SCC(=O)N2c3ccc(C)cc3[C@@H]3C[N@@H+](C)CC[C@H]32)nc2c1c(=O)n(C)c(=O)n2C ZINC000008779837 554677323 /nfs/dbraw/zinc/67/73/23/554677323.db2.gz APLKBJAQBJRJIP-FUHWJXTLSA-N 1 0 482.610 1.689 50 0 JDAARO CCn1c(SCC(=O)N2c3ccc(C)cc3[C@H]3C[N@@H+](C)CC[C@H]32)nc2c1c(=O)n(C)c(=O)n2C ZINC000008779834 554677390 /nfs/dbraw/zinc/67/73/90/554677390.db2.gz APLKBJAQBJRJIP-SJLPKXTDSA-N 1 0 482.610 1.689 50 0 JDAARO CCn1cc(C(=O)N[C@@H](CCSC)C(=O)NCCC[NH+](C)C)c(=O)c2cc3c(cc21)OCO3 ZINC000008879170 554774763 /nfs/dbraw/zinc/77/47/63/554774763.db2.gz BVZOAGRUKKDNTI-KRWDZBQOSA-N 1 0 476.599 1.670 50 0 biogenic JDAARO COc1ccc(CNC(=O)[C@@H](NC(=O)C2CCN(C(=O)[C@@H]([NH3+])CCSC)CC2)C(C)C)cc1 ZINC000008917973 554813779 /nfs/dbraw/zinc/81/37/79/554813779.db2.gz BJDRRNWYCYYLQV-SFTDATJTSA-N 1 0 478.659 1.771 50 0 biogenic JDAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3o2)CC1 ZINC000009089405 554890478 /nfs/dbraw/zinc/89/04/78/554890478.db2.gz RRKJAELOQTXPNA-UHFFFAOYSA-N 1 0 455.544 1.499 50 0 JDAARO O=C(C[NH2+]CC1CCCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000009140760 554934831 /nfs/dbraw/zinc/93/48/31/554934831.db2.gz UZPRTJNVVWUUSR-UHFFFAOYSA-N 1 0 480.631 1.653 50 0 JDAARO CCN1c2ccccc2[C@]2(C1=O)c1c(cc(C)n(CC[NH+](C)C)c1=O)OC(N)=C2C(=O)OC ZINC000009189937 554961974 /nfs/dbraw/zinc/96/19/74/554961974.db2.gz HCJCKZOHSLVUPX-DEOSSOPVSA-N 1 0 452.511 1.107 50 0 JDAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)C2CCCC2)CC1 ZINC000009207005 554976100 /nfs/dbraw/zinc/97/61/00/554976100.db2.gz RYZOZMRXZKNVOH-UHFFFAOYSA-N 1 0 450.605 1.978 50 0 JDAARO COc1ccc(-n2c(C)cn3c2nc2c3c(=O)n(CC[NH+]3CCCCC3)c(=O)n2C)c(OC)c1 ZINC000009293010 555068068 /nfs/dbraw/zinc/06/80/68/555068068.db2.gz CIIZHTWKGJKDGY-UHFFFAOYSA-N 1 0 466.542 1.950 50 0 JDAARO CN1CCN(c2ccc3nnc(CCC(=O)NCC4CC[NH+](Cc5ccc(F)cc5)CC4)n3n2)CC1 ZINC000009431039 555199737 /nfs/dbraw/zinc/19/97/37/555199737.db2.gz LTGASQSOFYDGCQ-UHFFFAOYSA-N 1 0 494.619 1.976 50 0 JDAARO C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N3CCC(C(N)=O)([NH+]4CCCCC4)CC3)cc2)C[C@H](C)O1 ZINC000009431177 555199789 /nfs/dbraw/zinc/19/97/89/555199789.db2.gz MCXDNMMJCXTXKX-OALUTQOASA-N 1 0 492.642 1.431 50 0 JDAARO Cc1c(NS(=O)(=O)c2cccc(C(=O)NCC[NH+](C)C)c2)c(=O)n(-c2ccccc2)n1C ZINC000009464424 555236541 /nfs/dbraw/zinc/23/65/41/555236541.db2.gz AOHUQOIWVIZDRI-UHFFFAOYSA-N 1 0 457.556 1.577 50 0 JDAARO COC(=O)c1ccc2c(c1)[nH]c(=O)n(CCCCCC(=O)NCC[NH+]1CCC(C)CC1)c2=O ZINC000009589684 555403070 /nfs/dbraw/zinc/40/30/70/555403070.db2.gz XKVWEWLZMAXJSU-UHFFFAOYSA-N 1 0 458.559 1.885 50 0 JDAARO C[C@@H]1CCC[N@H+](CCCNC(=O)c2cn(C)c3ccc(S(=O)(=O)N4CCOCC4)cc3c2=O)C1 ZINC000009724719 555457622 /nfs/dbraw/zinc/45/76/22/555457622.db2.gz IMDMVNANMCQXFJ-GOSISDBHSA-N 1 0 490.626 1.411 50 0 JDAARO CCn1cc(C(=O)NCC[NH+]2CCCCCC2)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000009725988 555459330 /nfs/dbraw/zinc/45/93/30/555459330.db2.gz FBQJTAMNYOCOAT-UHFFFAOYSA-N 1 0 490.626 1.648 50 0 JDAARO O=C(C[NH+]1CCCCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1 ZINC000009730061 555465102 /nfs/dbraw/zinc/46/51/02/555465102.db2.gz LCSSGVRJXNLIAG-UHFFFAOYSA-N 1 0 466.604 1.359 50 0 JDAARO CC(=O)N1CCN(S(=O)(=O)c2cccc(C(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)c2)CC1 ZINC000009765471 555490758 /nfs/dbraw/zinc/49/07/58/555490758.db2.gz RQABDLUVWGONHR-JOCHJYFZSA-N 1 0 470.595 1.544 50 0 JDAARO CC[NH+](CC)CCCNC(=O)CNC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(=O)c2ccccc21 ZINC000009776238 555494205 /nfs/dbraw/zinc/49/42/05/555494205.db2.gz LEYSYOBTLAKBGM-UHFFFAOYSA-N 1 0 495.580 1.981 50 0 JDAARO CC[NH+](CC)CCCNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O ZINC000009776641 555494859 /nfs/dbraw/zinc/49/48/59/555494859.db2.gz XCONCIPEWQTXCN-UHFFFAOYSA-N 1 0 477.631 1.665 50 0 JDAARO CC[NH+](CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(Cl)cc1 ZINC000019833524 555506344 /nfs/dbraw/zinc/50/63/44/555506344.db2.gz ILOYLPXXXRDUDA-OAHLLOKOSA-N 1 0 464.954 1.683 50 0 JDAARO CCOc1ccc(CCN2C(=O)C[C@H]([NH2+]CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1OCC ZINC000019848222 555509400 /nfs/dbraw/zinc/50/94/00/555509400.db2.gz BDECXTDXCJTSGB-FQEVSTJZSA-N 1 0 489.594 1.634 50 0 JDAARO CC[N@@H+]1CCC[C@H]1CNC(=O)CNC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2ccccc21 ZINC000009833421 555536069 /nfs/dbraw/zinc/53/60/69/555536069.db2.gz JDWAXOTXYYXRLT-SFHVURJKSA-N 1 0 463.538 1.725 50 0 JDAARO CCOC(=O)C1=C(NC(=O)CSc2nnnn2-c2ccccc2)S[C@H]2C[N@H+](C)CC[C@H]12 ZINC000020058697 555622320 /nfs/dbraw/zinc/62/23/20/555622320.db2.gz YLHRPANQHFAHMR-GJZGRUSLSA-N 1 0 460.585 1.712 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)c2cn(CCOC)c(=O)c3c2c2ccccc2n3C)CC1 ZINC000020138816 555662110 /nfs/dbraw/zinc/66/21/10/555662110.db2.gz RXFBROPVDQULTB-UHFFFAOYSA-N 1 0 453.587 1.897 50 0 JDAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)Cn2ncc(Br)c(Br)c2=O)C1 ZINC000014189273 555728219 /nfs/dbraw/zinc/72/82/19/555728219.db2.gz WZNBXWSMCDKEHF-NSHDSACASA-N 1 0 466.174 1.241 50 0 JDAARO COc1ccc(C(=O)NC[C@H](c2cccs2)[NH+](C)C)cc1S(=O)(=O)N1CCOCC1 ZINC000014248029 555751502 /nfs/dbraw/zinc/75/15/02/555751502.db2.gz CFEXQIAPIZXURE-MRXNPFEDSA-N 1 0 453.586 1.810 50 0 JDAARO C[C@@H](NC(=O)C(=O)NCC[NH+](C)C)[C@@H](c1cccs1)N1CCN(c2ccccc2F)CC1 ZINC000020288724 555758392 /nfs/dbraw/zinc/75/83/92/555758392.db2.gz NZIKTRXOLJNMMO-UTKZUKDTSA-N 1 0 461.607 1.933 50 0 JDAARO COc1ccccc1N1CCN([C@H](c2cccs2)[C@H](C)NC(=O)C(=O)NCC[NH+](C)C)CC1 ZINC000020289608 555760949 /nfs/dbraw/zinc/76/09/49/555760949.db2.gz WVAOPPAHHYISKF-AVRDEDQJSA-N 1 0 473.643 1.803 50 0 JDAARO CC1CC[NH+](CCNC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)CC1 ZINC000020327450 555773873 /nfs/dbraw/zinc/77/38/73/555773873.db2.gz HLSYRTRBKIMPAH-QGZVFWFLSA-N 1 0 464.588 1.380 50 0 JDAARO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000020327463 555773934 /nfs/dbraw/zinc/77/39/34/555773934.db2.gz FWMXFYXVIUBEJA-QZTJIDSGSA-N 1 0 478.615 1.913 50 0 JDAARO CC[C@H]1CCCC[N@@H+]1CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000020327469 555773962 /nfs/dbraw/zinc/77/39/62/555773962.db2.gz FWMXFYXVIUBEJA-MSOLQXFVSA-N 1 0 478.615 1.913 50 0 JDAARO CCC[NH+]1CCN(C(=O)CN2C(=O)COc3ccc(S(=O)(=O)N4CCCCCC4)cc32)CC1 ZINC000020530261 555797113 /nfs/dbraw/zinc/79/71/13/555797113.db2.gz CXXUINBUGCUYHF-UHFFFAOYSA-N 1 0 478.615 1.531 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)c2ccc(CN3CC(=O)N4CCCC[C@H]4C3=O)cc2)CC1 ZINC000020532271 555801693 /nfs/dbraw/zinc/80/16/93/555801693.db2.gz BLNXHPAVWNGZQU-QFIPXVFZSA-N 1 0 455.603 1.167 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)c2ccc(CN3CC(=O)N4CCCC[C@@H]4C3=O)cc2)CC1 ZINC000020532270 555801709 /nfs/dbraw/zinc/80/17/09/555801709.db2.gz BLNXHPAVWNGZQU-JOCHJYFZSA-N 1 0 455.603 1.167 50 0 JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3cc(F)ccc3NC2=O)cc1 ZINC000020546612 555806188 /nfs/dbraw/zinc/80/61/88/555806188.db2.gz ORTHFBWSMDZEKQ-QLBZUPSYSA-N 1 0 466.469 1.020 50 0 JDAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)cc1)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21 ZINC000020566547 555820767 /nfs/dbraw/zinc/82/07/67/555820767.db2.gz BVCLQFWTODNWLT-MTXNFPGFSA-N 1 0 453.470 1.531 50 0 JDAARO [NH3+]CCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cnn(-c4ccccc4)c3C(F)(F)F)CN2C1=O ZINC000014535767 555824728 /nfs/dbraw/zinc/82/47/28/555824728.db2.gz PZXNFKGSHKZEDU-JQFCIGGWSA-N 1 0 478.475 1.218 50 0 JDAARO CN1c2ccc(S(=O)(=O)N3CCC([N@H+](C)CCCN4CCOCC4)CC3)cc2C(C)(C)C1=O ZINC000020582229 555835457 /nfs/dbraw/zinc/83/54/57/555835457.db2.gz QHWHASPQZWUVIE-UHFFFAOYSA-N 1 0 478.659 1.748 50 0 JDAARO COc1ccc(CC(=O)N2CCc3nnc([C@H](CC(C)C)NC(=O)C[NH+](C)C)n3CC2)cc1OC ZINC000011880414 555848314 /nfs/dbraw/zinc/84/83/14/555848314.db2.gz QOQPBULUJLOVQI-IBGZPJMESA-N 1 0 486.617 1.688 50 0 JDAARO CCC[NH+]1CCC(N2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCCc2ccccc2)CC1 ZINC000015006037 555850527 /nfs/dbraw/zinc/85/05/27/555850527.db2.gz JSQNDDSSSCLREB-GGAORHGYSA-N 1 0 468.602 1.913 50 0 JDAARO Cc1cc(N2C(=O)CCS2(=O)=O)cc(C)c1S(=O)(=O)Nc1ccc(N2CC[NH+](C)CC2)cc1 ZINC000011904817 555853027 /nfs/dbraw/zinc/85/30/27/555853027.db2.gz XPHNSKJUEGCKIH-UHFFFAOYSA-N 1 0 492.623 1.923 50 0 JDAARO COC(=O)c1cn([C@H]2C[C@@H](C(=O)NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)N(Cc3ccoc3)C2)nn1 ZINC000011909912 555857007 /nfs/dbraw/zinc/85/70/07/555857007.db2.gz JSQPZHCFCQUHRQ-MPJJRAAHSA-N 1 0 470.574 1.854 50 0 JDAARO CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(CC)C(=S)N2CCC[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000015306992 555895475 /nfs/dbraw/zinc/89/54/75/555895475.db2.gz PSXZPEHOZXLZPU-HXUWFJFHSA-N 1 0 489.642 1.819 50 0 JDAARO Cn1nc(C(=O)N2CCC(CCC(=O)N[C@H]3CC[N@H+](Cc4ccccc4)C3)CC2)ccc1=O ZINC000012076732 555902446 /nfs/dbraw/zinc/90/24/46/555902446.db2.gz CCTJGCBVPFEHFY-NRFANRHFSA-N 1 0 451.571 1.803 50 0 JDAARO Cn1nc(C(=O)N2CCC(CCC(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)CC2)ccc1=O ZINC000012076729 555902521 /nfs/dbraw/zinc/90/25/21/555902521.db2.gz CCTJGCBVPFEHFY-OAQYLSRUSA-N 1 0 451.571 1.803 50 0 JDAARO COc1c2c(cc3c1[C@@H](c1nnnn1-c1cccc(C(=O)NCC[NH+](C)C)c1)N(C)CC3)OCO2 ZINC000015415434 555907490 /nfs/dbraw/zinc/90/74/90/555907490.db2.gz VEZYNSDLHDYLRQ-FQEVSTJZSA-N 1 0 479.541 1.268 50 0 biogenic JDAARO COC(=O)c1c(OCc2ccccn2)cc(=O)n2c1CCN(C(=O)C[NH+]1CCCCC1)CC2 ZINC000012152177 555925601 /nfs/dbraw/zinc/92/56/01/555925601.db2.gz VKRFWDIAVSFZBR-UHFFFAOYSA-N 1 0 454.527 1.480 50 0 JDAARO Cc1c(C)n2c(nc3c2c(=O)n(CCc2ccccc2)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022374431 555927574 /nfs/dbraw/zinc/92/75/74/555927574.db2.gz OLGCZPVLXDYEHJ-UHFFFAOYSA-N 1 0 464.570 1.731 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(Cc2ccccc2C)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022406100 555929247 /nfs/dbraw/zinc/92/92/47/555929247.db2.gz HXUSRBMTJOKELQ-UHFFFAOYSA-N 1 0 450.543 1.537 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(Cc2cccc(Cl)c2)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022406465 555929635 /nfs/dbraw/zinc/92/96/35/555929635.db2.gz LNPNAGQQXLNCCD-UHFFFAOYSA-N 1 0 470.961 1.882 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(Cc2ccccc2Cl)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022409212 555930183 /nfs/dbraw/zinc/93/01/83/555930183.db2.gz OVYKVLIOADXXIA-UHFFFAOYSA-N 1 0 470.961 1.882 50 0 JDAARO Cc1c(C)n2c(nc3c2c(=O)n(Cc2cccc(C)c2)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022409217 555930249 /nfs/dbraw/zinc/93/02/49/555930249.db2.gz QDCDFNSRUDXDGC-UHFFFAOYSA-N 1 0 464.570 1.845 50 0 JDAARO CC[NH+](CC)CCNC(=O)C1=C(C)C(=O)OC12CCN(S(=O)(=O)c1cccs1)CC2 ZINC000015731380 555974452 /nfs/dbraw/zinc/97/44/52/555974452.db2.gz LQFKZJMXTMZXBU-UHFFFAOYSA-N 1 0 455.602 1.603 50 0 biogenic JDAARO Cc1c2cnn(-c3ccccc3)c(=O)c2c(C)n1CCCC(=O)NCCN1CC[NH+](C)CC1 ZINC000022928367 555978939 /nfs/dbraw/zinc/97/89/39/555978939.db2.gz VMDOUAQBNLDUDU-UHFFFAOYSA-N 1 0 450.587 1.948 50 0 JDAARO C[NH+]1CCN(CCCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)CC1 ZINC000022937030 555989771 /nfs/dbraw/zinc/98/97/71/555989771.db2.gz JHOUGIVBVFLFAF-UHFFFAOYSA-N 1 0 475.659 1.960 50 0 JDAARO COc1ccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CC[NH+](C)CC3)c(C)o2)cc1 ZINC000022939012 555992259 /nfs/dbraw/zinc/99/22/59/555992259.db2.gz JOXPBIBQGFKELW-UHFFFAOYSA-N 1 0 464.588 1.327 50 0 JDAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@@H]1C(=O)NCC[N@@H+](C)C1CCCCC1 ZINC000015775883 555994874 /nfs/dbraw/zinc/99/48/74/555994874.db2.gz WMYIUGPBTVQVTP-HSZRJFAPSA-N 1 0 492.642 1.366 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)NCCC[NH+]1CCCCC1)N2C(C)=O ZINC000015776000 555995569 /nfs/dbraw/zinc/99/55/69/555995569.db2.gz FCDGXYJHTRSYFR-QFIPXVFZSA-N 1 0 464.632 1.987 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@H](C(=O)NCCC[NH+]1CCCCC1)N2C(C)=O ZINC000015775998 555995620 /nfs/dbraw/zinc/99/56/20/555995620.db2.gz FCDGXYJHTRSYFR-JOCHJYFZSA-N 1 0 464.632 1.987 50 0 JDAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2c(C)noc2C)CC1 ZINC000023078686 556006098 /nfs/dbraw/zinc/00/60/98/556006098.db2.gz BIWXHLVHNRLBBW-UHFFFAOYSA-N 1 0 477.587 1.707 50 0 JDAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c4c3)cc2)C1 ZINC000023103961 556008451 /nfs/dbraw/zinc/00/84/51/556008451.db2.gz HUUHZWDOEXUSAQ-GOSISDBHSA-N 1 0 487.582 1.744 50 0 JDAARO Nc1cc(N)[nH+]c(SCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)n1 ZINC000012540533 556014236 /nfs/dbraw/zinc/01/42/36/556014236.db2.gz ZRONVHAUXDMDFK-UHFFFAOYSA-N 1 0 458.953 1.046 50 0 JDAARO Cc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)CCC(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000015862648 556035827 /nfs/dbraw/zinc/03/58/27/556035827.db2.gz JHWXAVDJKZNRMT-UHFFFAOYSA-N 1 0 450.605 1.129 50 0 JDAARO Cc1cc(C)c(S(=O)(=O)N(CCCN2CCCC2=O)CCC(=O)N2CC[NH2+]CC2)cc1C ZINC000015862651 556035887 /nfs/dbraw/zinc/03/58/87/556035887.db2.gz HDOJKUAHPLEIBD-UHFFFAOYSA-N 1 0 464.632 1.437 50 0 JDAARO CC[N@@H+]1CCC[C@@H]1CN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000015868944 556047507 /nfs/dbraw/zinc/04/75/07/556047507.db2.gz LJOFQSPIALGGIM-JOCHJYFZSA-N 1 0 498.715 1.275 50 0 JDAARO CC[NH+]1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc(OC)c(C)c4)CC3)nn2)CC1 ZINC000015882347 556056275 /nfs/dbraw/zinc/05/62/75/556056275.db2.gz LAEQCIWAXWSSQO-UHFFFAOYSA-N 1 0 460.604 1.446 50 0 JDAARO CC1CC[NH+]([C@@H](CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)c2cccs2)CC1 ZINC000023538575 556077101 /nfs/dbraw/zinc/07/71/01/556077101.db2.gz NSIMKHIJXGBNEJ-INIZCTEOSA-N 1 0 458.588 1.475 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCC[NH+]1C[C@@H](C)C[C@H](C)C1)C(=O)CO2 ZINC000015944109 556080136 /nfs/dbraw/zinc/08/01/36/556080136.db2.gz GJOPSIXMVAPZAN-OALUTQOASA-N 1 0 494.658 1.927 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCC[N@H+]1C[C@H](C)C[C@H](C)C1)C(=O)CO2 ZINC000015944111 556080153 /nfs/dbraw/zinc/08/01/53/556080153.db2.gz GJOPSIXMVAPZAN-KDURUIRLSA-N 1 0 494.658 1.927 50 0 JDAARO NC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](Cc2ccccc2)[NH2+][C@@]32c3ccccc3NC2=O)cc1 ZINC000015956966 556088839 /nfs/dbraw/zinc/08/88/39/556088839.db2.gz VWZIEZJUXPJISI-RJESQKRESA-N 1 0 466.497 1.953 50 0 biogenic JDAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@@]21c2cc(Cl)ccc2NC1=O ZINC000015957592 556089076 /nfs/dbraw/zinc/08/90/76/556089076.db2.gz VEBXYTMHRDGZLW-XXPWESIGSA-N 1 0 482.924 1.535 50 0 biogenic JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3cc(Cl)ccc3NC2=O)cc1 ZINC000015957798 556089509 /nfs/dbraw/zinc/08/95/09/556089509.db2.gz PPCQBNMKPYVVMJ-HMSHQKHKSA-N 1 0 482.924 1.535 50 0 biogenic JDAARO Cc1c2c(ccc1Cl)[C@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015957697 556089571 /nfs/dbraw/zinc/08/95/71/556089571.db2.gz YUVYOMNLDQYVSI-NARGUJOISA-N 1 0 466.925 1.835 50 0 biogenic JDAARO CCc1cccc2c1NC(=O)[C@@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3OC)C(=O)[C@H]21 ZINC000015958715 556090178 /nfs/dbraw/zinc/09/01/78/556090178.db2.gz GDAJVUCTUJRBDJ-OQJFVQCTSA-N 1 0 476.533 1.444 50 0 biogenic JDAARO CCc1cccc2c1NC(=O)[C@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3OC)C(=O)[C@H]21 ZINC000015958716 556090263 /nfs/dbraw/zinc/09/02/63/556090263.db2.gz GDAJVUCTUJRBDJ-CXLKWVGHSA-N 1 0 476.533 1.444 50 0 biogenic JDAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@@]21c2cc(C)cc(C)c2NC1=O ZINC000015959101 556090653 /nfs/dbraw/zinc/09/06/53/556090653.db2.gz LMJXVWGYBDCADS-CXLKWVGHSA-N 1 0 476.533 1.498 50 0 biogenic JDAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015959700 556091665 /nfs/dbraw/zinc/09/16/65/556091665.db2.gz HUDLJXRWAQSESW-XVIHEJCXSA-N 1 0 480.952 1.877 50 0 biogenic JDAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000015959939 556092489 /nfs/dbraw/zinc/09/24/89/556092489.db2.gz JRYQNWMJLSPOCK-RXYORGTDSA-N 1 0 496.907 1.255 50 0 biogenic JDAARO CCc1cccc2c1NC(=O)[C@@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015968228 556094050 /nfs/dbraw/zinc/09/40/50/556094050.db2.gz XZVNHJQQBSYOER-FKRWJQPVSA-N 1 0 490.516 1.164 50 0 biogenic JDAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000015968835 556094869 /nfs/dbraw/zinc/09/48/69/556094869.db2.gz YTJJPPCYLZMJBK-HVXFUGBPSA-N 1 0 496.907 1.255 50 0 biogenic JDAARO NC(=O)CC[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015969095 556095047 /nfs/dbraw/zinc/09/50/47/556095047.db2.gz RMSPDMFROXPINE-HMSHQKHKSA-N 1 0 466.925 1.569 50 0 biogenic JDAARO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015969285 556095169 /nfs/dbraw/zinc/09/51/69/556095169.db2.gz LBZLJRWYPPFZMI-GPNHVJLWSA-N 1 0 490.516 1.218 50 0 biogenic JDAARO Cc1cc2c(c(C)c1)NC(=O)[C@@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015969281 556095241 /nfs/dbraw/zinc/09/52/41/556095241.db2.gz LBZLJRWYPPFZMI-FKRWJQPVSA-N 1 0 490.516 1.218 50 0 biogenic JDAARO Cc1cc2c(c(C)c1)NC(=O)[C@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015969286 556095367 /nfs/dbraw/zinc/09/53/67/556095367.db2.gz LBZLJRWYPPFZMI-WYMULPSZSA-N 1 0 490.516 1.218 50 0 biogenic JDAARO CCc1ccc2c(c1)[C@@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015969840 556095935 /nfs/dbraw/zinc/09/59/35/556095935.db2.gz VQIGJHAAHPGWTC-IYCJUYGXSA-N 1 0 460.534 1.478 50 0 biogenic JDAARO NC(=O)CC[C@H]1[NH2+][C@@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000016011550 556110635 /nfs/dbraw/zinc/11/06/35/556110635.db2.gz MOPCJYUCQQXSBZ-SAQZZPNQSA-N 1 0 470.888 1.665 50 0 JDAARO Cc1cccc2c1NC(=O)[C@@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000016013372 556112504 /nfs/dbraw/zinc/11/25/04/556112504.db2.gz IMEALTSVIZXWSZ-NARGUJOISA-N 1 0 450.470 1.320 50 0 JDAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCSC)[NH2+][C@]21C(=O)Nc2ccc(Br)cc21 ZINC000016022172 556114791 /nfs/dbraw/zinc/11/47/91/556114791.db2.gz GZJBIYXWGMQONE-QOIOWGMHSA-N 1 0 482.400 1.959 50 0 JDAARO CCc1cccc2c1NC(=O)[C@@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000016032917 556116939 /nfs/dbraw/zinc/11/69/39/556116939.db2.gz KFXHRMAUVDSABR-VLMJQKPGSA-N 1 0 460.534 1.478 50 0 biogenic JDAARO CCc1cccc2c1NC(=O)[C@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000016032918 556116967 /nfs/dbraw/zinc/11/69/67/556116967.db2.gz KFXHRMAUVDSABR-KKSJDHSTSA-N 1 0 460.534 1.478 50 0 biogenic JDAARO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012922625 556141339 /nfs/dbraw/zinc/14/13/39/556141339.db2.gz VJNCTBUNWMXNSI-FCHUYYIVSA-N 1 0 473.643 1.682 50 0 JDAARO CC(C)[C@H]([NH2+]CC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc2c(c1)OCCCO2 ZINC000012982032 556175415 /nfs/dbraw/zinc/17/54/15/556175415.db2.gz VCMQZCUTXVJLBD-VWLOTQADSA-N 1 0 474.602 1.138 50 0 JDAARO CCC(CC)[C@@H](CNC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1)[NH+]1CCOCC1 ZINC000012983821 556177040 /nfs/dbraw/zinc/17/70/40/556177040.db2.gz MGEOTEHSKHREBQ-OAQYLSRUSA-N 1 0 482.647 1.644 50 0 JDAARO COc1cc(OC)cc(C(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)c1 ZINC000025107565 556179780 /nfs/dbraw/zinc/17/97/80/556179780.db2.gz BBIPBJDAKZJPCP-HXUWFJFHSA-N 1 0 487.626 1.942 50 0 JDAARO COc1ccc(CC(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)cc1S(=O)(=O)N1CCOCC1 ZINC000012996077 556188692 /nfs/dbraw/zinc/18/86/92/556188692.db2.gz WDHDGXRIGYGXOT-UHFFFAOYSA-N 1 0 453.605 1.684 50 0 JDAARO COc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCN(C)CC4)cc(C)[nH+]3)CC2)cc1C ZINC000017011284 556201157 /nfs/dbraw/zinc/20/11/57/556201157.db2.gz WRPGWFGPXWFPFL-UHFFFAOYSA-N 1 0 460.604 1.365 50 0 JDAARO O=S(=O)(c1ccc(OC[C@@H](O)C[NH+]2CCN(c3ccccc3)CC2)cc1)N1CCOCC1 ZINC000025329425 556209089 /nfs/dbraw/zinc/20/90/89/556209089.db2.gz AZQAZYFKYDDSGJ-NRFANRHFSA-N 1 0 461.584 1.269 50 0 JDAARO C[NH+](C)[C@H](CNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc21)c1cccs1 ZINC000025573211 556221861 /nfs/dbraw/zinc/22/18/61/556221861.db2.gz JJBPECNIFWSAKJ-LJQANCHMSA-N 1 0 490.607 1.643 50 0 JDAARO COc1ccc([C@@H](CNC(=O)c2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)[NH+](C)C)cc1OC ZINC000013117251 556326110 /nfs/dbraw/zinc/32/61/10/556326110.db2.gz UKCXUPOEGIQWMP-LJQANCHMSA-N 1 0 495.573 1.897 50 0 JDAARO CCc1ccc([C@@H](CNC(=O)C2CCN(S(=O)(=O)c3cc(C(N)=O)n(C)c3)CC2)[NH+](C)C)cc1 ZINC000028817472 556342137 /nfs/dbraw/zinc/34/21/37/556342137.db2.gz RJDPKTLYPWRMME-JOCHJYFZSA-N 1 0 489.642 1.506 50 0 JDAARO C[NH+]1CCN(c2ccc(NC(=O)[C@H](CCS(C)(=O)=O)N3C(=O)c4ccccc4C3=O)cc2)CC1 ZINC000029766042 556356819 /nfs/dbraw/zinc/35/68/19/556356819.db2.gz RNBZRYLLFHGXDV-NRFANRHFSA-N 1 0 484.578 1.476 50 0 JDAARO C[NH+](C)CCNC(=O)CN1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(Br)ccc32)CC1 ZINC000031815749 556407137 /nfs/dbraw/zinc/40/71/37/556407137.db2.gz XDCUMFISQRWDEN-LJQANCHMSA-N 1 0 466.380 1.352 50 0 JDAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCCCC3)cc2NC(=O)CCNC(C)=O)CC1 ZINC000032675972 556469511 /nfs/dbraw/zinc/46/95/11/556469511.db2.gz CJAPZCJXBPFJCD-UHFFFAOYSA-N 1 0 465.620 1.468 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCC[NH+]3CCC(C)CC3)CC1)O[C@H](C)C(=O)N2 ZINC000032959063 556575323 /nfs/dbraw/zinc/57/53/23/556575323.db2.gz NJUIUGIJQHPVFS-GOSISDBHSA-N 1 0 492.642 1.963 50 0 JDAARO CC[NH+](CC)C[C@H](C)CNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008690930 562953900 /nfs/dbraw/zinc/95/39/00/562953900.db2.gz GPAVFDJWCMCJME-QGZVFWFLSA-N 1 0 498.671 1.240 50 0 JDAARO CC[C@]12C=CC[N@@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000034036632 563111823 /nfs/dbraw/zinc/11/18/23/563111823.db2.gz CXBGOBGJHGGWIE-UVMTUAEXSA-N 1 0 456.539 1.641 50 0 JDAARO CCOC(=O)C1C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)=NC(=O)N[C@H]1c1ccccc1 ZINC000057414359 569599648 /nfs/dbraw/zinc/59/96/48/569599648.db2.gz AWBLEXKAZWAXEA-NRFANRHFSA-N 1 0 469.586 1.664 50 0 JDAARO COC(=O)C1C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)=NC(=O)N[C@@H]1c1ccccc1 ZINC000057414209 569599747 /nfs/dbraw/zinc/59/97/47/569599747.db2.gz GUBCYJNXOWXZPB-HXUWFJFHSA-N 1 0 455.559 1.273 50 0 JDAARO COc1cc(C(=O)N2CCC(CC(=O)NCCN3CC[NH+](C)CC3)CC2)cc(OC)c1OC ZINC000032974307 569605509 /nfs/dbraw/zinc/60/55/09/569605509.db2.gz PVULKPOZTROGLZ-UHFFFAOYSA-N 1 0 462.591 1.318 50 0 JDAARO C[NH+]1CCN(CCCNC(=O)CSCc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1 ZINC000032987175 569609309 /nfs/dbraw/zinc/60/93/09/569609309.db2.gz FGFRXGRIJTWLEI-UHFFFAOYSA-N 1 0 466.608 1.916 50 0 JDAARO C[NH+]1CCN(CCCNC(=O)COCc2nnc(C(=O)Nc3cccc(F)c3)s2)CC1 ZINC000032987736 569609694 /nfs/dbraw/zinc/60/96/94/569609694.db2.gz JQWHJNLKSSIALQ-UHFFFAOYSA-N 1 0 450.540 1.200 50 0 JDAARO COc1ccc(CC(=O)N2CCC[C@H]2C[N@H+]2C[C@@H](C)O[C@@H](C)C2)cc1S(=O)(=O)N1CCOCC1 ZINC000062564141 569611076 /nfs/dbraw/zinc/61/10/76/569611076.db2.gz VVPXXHAHNCMDPW-ZVDOUQERSA-N 1 0 495.642 1.359 50 0 JDAARO C[N@@H+]1CCCN(Cc2ccc(CNC(=O)c3cccc(S(=O)(=O)N4CCOCC4)c3)cc2)CC1 ZINC000062594927 569612605 /nfs/dbraw/zinc/61/26/05/569612605.db2.gz AARBSVOKMAVKJD-UHFFFAOYSA-N 1 0 486.638 1.775 50 0 JDAARO Cc1nnc2ccc(N3CCC(C(=O)NCCN4CC[NH+](Cc5ccccc5)CC4)CC3)nn12 ZINC000033010005 569616499 /nfs/dbraw/zinc/61/64/99/569616499.db2.gz RSLHXMPJHQUDAD-UHFFFAOYSA-N 1 0 462.602 1.583 50 0 JDAARO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000064502288 569618077 /nfs/dbraw/zinc/61/80/77/569618077.db2.gz CXBGOBGJHGGWIE-GHAMSANTSA-N 1 0 456.539 1.641 50 0 JDAARO Cn1c2c(C(=O)NCCCN3CCOCC3)cnn2c(=O)c2c1CC[N@H+](Cc1ccccc1)C2 ZINC000064836103 569636638 /nfs/dbraw/zinc/63/66/38/569636638.db2.gz VZUIDEMERFZTJR-UHFFFAOYSA-N 1 0 464.570 1.043 50 0 JDAARO CC(C)[N@H+](C)C[C@@H](O)CN1CCN(Cc2nc(C(=O)N3CCN(Cc4ccccc4)CC3)co2)CC1 ZINC000034677625 569641970 /nfs/dbraw/zinc/64/19/70/569641970.db2.gz LYLPQKKSMGKERL-XMMPIXPASA-N 1 0 498.672 1.451 50 0 JDAARO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1cc2c(cc1C)N(Cc1noc(C3CC3)n1)C(=O)CO2 ZINC000065022821 569649549 /nfs/dbraw/zinc/64/95/49/569649549.db2.gz OJCDWPXSPLXDDZ-INIZCTEOSA-N 1 0 475.571 1.944 50 0 JDAARO COCCNC(=O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025097 569650097 /nfs/dbraw/zinc/65/00/97/569650097.db2.gz LFVNMBMPEKBWGQ-UHFFFAOYSA-N 1 0 453.952 1.322 50 0 JDAARO COCCCNC(=O)c1cc(NS(=O)(=O)c2ccc(OC)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025130 569650213 /nfs/dbraw/zinc/65/02/13/569650213.db2.gz BTTFUZUIAKOOMP-UHFFFAOYSA-N 1 0 463.560 1.067 50 0 JDAARO COCCNC(=O)c1cc(NS(=O)(=O)c2ccc(C(C)C)cc2)cnc1N1CC[NH2+]CC1 ZINC000065025251 569650555 /nfs/dbraw/zinc/65/05/55/569650555.db2.gz BLLWOYKOMRFSFS-UHFFFAOYSA-N 1 0 461.588 1.792 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)[C@H](C)C2CCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1 ZINC000065061540 569655460 /nfs/dbraw/zinc/65/54/60/569655460.db2.gz WKHYCGQXVGPEIF-GOSISDBHSA-N 1 0 483.679 1.862 50 0 JDAARO COc1ccccc1CNC1=[NH+]CCNC12CCN(S(=O)(=O)c1ccc(NC(C)=O)cc1)CC2 ZINC000065074694 569657334 /nfs/dbraw/zinc/65/73/34/569657334.db2.gz FQQHUHRAGZHEKZ-UHFFFAOYSA-N 1 0 485.610 1.968 50 0 biogenic JDAARO CC[N@@H+]1CCC[C@H]1CNC(=O)CC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1 ZINC000065085662 569660429 /nfs/dbraw/zinc/66/04/29/569660429.db2.gz RGAWMFQKKKHUHF-NRFANRHFSA-N 1 0 476.643 1.987 50 0 JDAARO O=C(NCCC[NH+]1CCN(c2ccccc2)CC1)c1nc(Cn2c(=O)oc3ccccc32)no1 ZINC000065111671 569664607 /nfs/dbraw/zinc/66/46/07/569664607.db2.gz SXUPJBZWKNEEPG-UHFFFAOYSA-N 1 0 462.510 1.968 50 0 JDAARO COc1ccccc1N1CCN(c2ccc(=O)n(CC(=O)NCCC[NH+]3CCCC3)n2)CC1 ZINC000035375482 569684581 /nfs/dbraw/zinc/68/45/81/569684581.db2.gz MPOBUMDBXFRYIS-UHFFFAOYSA-N 1 0 454.575 1.181 50 0 JDAARO COC(=O)Cn1c2ccc(S(=O)(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2oc1=O ZINC000035375876 569684755 /nfs/dbraw/zinc/68/47/55/569684755.db2.gz ZVNBVHCUROSTIJ-UHFFFAOYSA-N 1 0 459.524 1.710 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCC[NH+]3CCC(C)CC3)C1)O[C@H](C)C(=O)N2 ZINC000035379219 569686557 /nfs/dbraw/zinc/68/65/57/569686557.db2.gz SBXBHYLJFMJUMM-RTBURBONSA-N 1 0 492.642 1.963 50 0 JDAARO CCn1cc(C(=O)N2CCC[N@H+](C)CC2)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 ZINC000067338405 569688170 /nfs/dbraw/zinc/68/81/70/569688170.db2.gz COIFLADQLSSGQJ-UHFFFAOYSA-N 1 0 488.658 1.808 50 0 JDAARO CCn1cc(C(=O)NCCC[NH+](C)C)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 ZINC000067338603 569688328 /nfs/dbraw/zinc/68/83/28/569688328.db2.gz IBKWNSCEMNXHNN-UHFFFAOYSA-N 1 0 476.647 1.712 50 0 JDAARO O=C(CCN(CCCN1CCOCC1)C(=O)c1ccc(Br)cc1)N1CC[NH2+]CC1 ZINC000035421573 569692352 /nfs/dbraw/zinc/69/23/52/569692352.db2.gz GIDAYHHFDHAFEX-UHFFFAOYSA-N 1 0 467.408 1.436 50 0 JDAARO CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCCC[NH+]1CCCCC1)C(=O)[C@H]1CCCCN21 ZINC000035445397 569695523 /nfs/dbraw/zinc/69/55/23/569695523.db2.gz YNVHYBPZICJYIM-OAQYLSRUSA-N 1 0 491.658 1.635 50 0 JDAARO CN(C)S(=O)(=O)c1ccc2c(c1)N(CC(=O)NCC[NH+]1CCCCC1)C(=O)[C@@H]1CCCCN21 ZINC000035445395 569695580 /nfs/dbraw/zinc/69/55/80/569695580.db2.gz JTBUCYPZFQRLDE-FQEVSTJZSA-N 1 0 477.631 1.245 50 0 JDAARO Cn1c(=O)c(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)nn(-c2ccc(Cl)cc2)c1=O ZINC000035446184 569695958 /nfs/dbraw/zinc/69/59/58/569695958.db2.gz HFTOKKXOQXQSGY-UHFFFAOYSA-N 1 0 453.930 1.979 50 0 JDAARO CN(CC(=O)NCC[N@@H+]1CCc2ccccc2C1)S(=O)(=O)c1cc2c(cc1Cl)NC(=O)CO2 ZINC000035452357 569697096 /nfs/dbraw/zinc/69/70/96/569697096.db2.gz UUCLLBZAEMBRMY-UHFFFAOYSA-N 1 0 492.985 1.466 50 0 JDAARO Cn1c(=O)cc(N2CCC[C@H](C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)C2)n(C)c1=O ZINC000035455481 569697731 /nfs/dbraw/zinc/69/77/31/569697731.db2.gz LKXSQCBMWBWCIG-QHCPKHFHSA-N 1 0 481.641 1.761 50 0 JDAARO CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@@H](C(=O)NCCN3CC[NH+](C)CC3)C2)c1C ZINC000035510246 569698071 /nfs/dbraw/zinc/69/80/71/569698071.db2.gz QOHRBBCVWHJJPH-HXUWFJFHSA-N 1 0 475.634 1.343 50 0 JDAARO Cc1cc(C)c(S(=O)(=O)N(CCCN2CCCC2=O)CCC(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000035552519 569702395 /nfs/dbraw/zinc/70/23/95/569702395.db2.gz HTGXREPORIXORL-UHFFFAOYSA-N 1 0 464.632 1.437 50 0 JDAARO CC(C)[NH+]1CCN(C(=O)CN2N=C(c3nc(-c4ccc5c(c4)OCO5)no3)CCC2=O)CC1 ZINC000072329731 569702672 /nfs/dbraw/zinc/70/26/72/569702672.db2.gz HGMPDCNPESRFGQ-UHFFFAOYSA-N 1 0 454.487 1.344 50 0 JDAARO Cc1noc(-c2ccc(N3CCC[C@@H](C(=O)N4CCC(C(N)=O)([NH+]5CCCCC5)CC4)C3)nc2)n1 ZINC000090591877 569720900 /nfs/dbraw/zinc/72/09/00/569720900.db2.gz LNNHOABHGGGSTQ-HXUWFJFHSA-N 1 0 481.601 1.989 50 0 JDAARO C[NH+](C)CCNC(=O)c1nn(-c2ccc(C(F)(F)F)cc2)c(=O)n(Cc2cccc(F)c2)c1=O ZINC000095538877 569726321 /nfs/dbraw/zinc/72/63/21/569726321.db2.gz PWYYRORWPMGEQO-UHFFFAOYSA-N 1 0 479.434 1.892 50 0 JDAARO O=C(C1CCCC1)N1CCN(c2nc(CN3CC[NH+](Cc4ccccc4)CC3)cc(=O)[nH]2)CC1 ZINC000035926336 569729608 /nfs/dbraw/zinc/72/96/08/569729608.db2.gz HRNDUKNUQOQUHE-UHFFFAOYSA-N 1 0 464.614 1.927 50 0 JDAARO Cc1ccc(C[NH+]2CCN(Cc3cc(=O)[nH]c(N4CCN(C(=O)c5ccco5)CC4)n3)CC2)cc1 ZINC000035926567 569729767 /nfs/dbraw/zinc/72/97/67/569729767.db2.gz WSAHXQVZCLBDCC-UHFFFAOYSA-N 1 0 476.581 1.952 50 0 JDAARO Cc1sc2ncn(CCC[NH+](C)C)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1 ZINC000096134209 569736340 /nfs/dbraw/zinc/73/63/40/569736340.db2.gz JLNZHRIINNMCSB-UHFFFAOYSA-N 1 0 450.546 1.013 50 0 JDAARO C[NH+](C)CCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccc(F)cc3)CC2)N1C(=O)c1ccccc1 ZINC000035986605 569742961 /nfs/dbraw/zinc/74/29/61/569742961.db2.gz QBBVCNVXANBTIY-QFIPXVFZSA-N 1 0 482.556 1.977 50 0 JDAARO C[C@@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCC[NH+](C)C ZINC000036569330 569776525 /nfs/dbraw/zinc/77/65/25/569776525.db2.gz XDFGXKITMJUIPF-KLAILNCOSA-N 1 0 456.584 1.093 50 0 JDAARO CC[NH+](CC)CCNC(=O)CCNC(=O)c1cc2n(n1)CCCN(Cc1cccc(C)c1)C2=O ZINC000037578246 569796385 /nfs/dbraw/zinc/79/63/85/569796385.db2.gz NZLIMMIRXRTQON-UHFFFAOYSA-N 1 0 468.602 1.816 50 0 JDAARO CC[N@@H+]1CCCC[C@H]1C(=O)N1CC(=O)N(CC2CCOCC2)C[C@@H](OCc2cccnc2)C1 ZINC000039344650 569809414 /nfs/dbraw/zinc/80/94/14/569809414.db2.gz NHAMPNLVCMYLHW-PKTZIBPZSA-N 1 0 458.603 1.939 50 0 JDAARO O=c1c2c(ncn2Cc2ccccc2)n(Cc2ccccc2)c(=O)n1C[C@H](O)C[NH+]1CCCC1 ZINC000040058891 569815224 /nfs/dbraw/zinc/81/52/24/569815224.db2.gz XZBYIALSFIPNEA-JOCHJYFZSA-N 1 0 459.550 1.913 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)c2nc(Cn3nc(-c4ccccc4)ccc3=O)no2)CC1 ZINC000040455242 569829538 /nfs/dbraw/zinc/82/95/38/569829538.db2.gz JDAOIORRIZMZQL-UHFFFAOYSA-N 1 0 451.531 1.099 50 0 JDAARO Cn1cc(S(=O)(=O)N(Cc2ccc(Cl)c(Cl)c2)CC(C)(C)[NH+](C)C)c(=O)n(C)c1=O ZINC000048285794 569845557 /nfs/dbraw/zinc/84/55/57/569845557.db2.gz STHNWDAMHOWYQP-UHFFFAOYSA-N 1 0 477.414 1.922 50 0 JDAARO O=C1N[C@]2(CCC[N@H+](Cc3ccccc3)C2)C(=O)N1CN1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000048326257 569845842 /nfs/dbraw/zinc/84/58/42/569845842.db2.gz UCABWUCKHHSRGT-VWLOTQADSA-N 1 0 497.621 1.537 50 0 JDAARO COC(=O)C1C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)=NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000051318334 569851507 /nfs/dbraw/zinc/85/15/07/569851507.db2.gz DMFVPGPHONLGCL-NRFANRHFSA-N 1 0 469.586 1.582 50 0 JDAARO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccccc1)[C@H]1C(=O)N(c3ccc(Cl)cc3)C(=O)[C@@H]12 ZINC000107913764 569857882 /nfs/dbraw/zinc/85/78/82/569857882.db2.gz FRZXJZPCLKMHAP-SMOZNVCYSA-N 1 0 467.909 1.934 50 0 JDAARO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccccc1)[C@H]1C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]12 ZINC000107913782 569857898 /nfs/dbraw/zinc/85/78/98/569857898.db2.gz IIMWOQANWNZMRW-SMOZNVCYSA-N 1 0 467.909 1.934 50 0 JDAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@@H](C)O3)C1 ZINC000169683615 569871132 /nfs/dbraw/zinc/87/11/32/569871132.db2.gz ZOIXDOYITCFWMV-KZNAEPCWSA-N 1 0 478.615 1.716 50 0 JDAARO CC(C)[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(CCCCCCN3C(=O)C=CC3=O)C(=O)[C@@H]21 ZINC000170621911 569873202 /nfs/dbraw/zinc/87/32/02/569873202.db2.gz MKKJHBGUQAFUIR-OYSWMMLKSA-N 1 0 478.549 1.548 50 0 JDAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc(Cl)cc2Cl)CC1 ZINC000170624527 569873403 /nfs/dbraw/zinc/87/34/03/569873403.db2.gz YSSIKYBTPWCWMW-CQSZACIVSA-N 1 0 497.383 1.312 50 0 JDAARO CCOC(=O)[C@@H]1CCCN(CC2=C(C(=O)OC)[C@@H](c3ccc(O)c(OCC)c3)NC(=O)N2)C1 ZINC000226944989 570039575 /nfs/dbraw/zinc/03/95/75/570039575.db2.gz RQISWKNEJFQDEQ-FOIQADDNSA-N 1 0 461.515 1.847 50 0 JDAARO COc1ccc2c(c1)N1CCN(c3cnccn3)C[C@H]1[C@@H](C(=O)NCC[NH+]1CCCCC1)C2 ZINC000230138362 570045767 /nfs/dbraw/zinc/04/57/67/570045767.db2.gz RKMBHUZGNSIFCU-GMAHTHKFSA-N 1 0 450.587 1.955 50 0 JDAARO CCOC(=O)[C@@H]1CCCN([C@@H]2CC(=O)N(c3ccc(N4C(=O)C[C@H](N5CCC[C@@H](C(=O)OCC)C5)C4=O)cc3)C2=O)C1 ZINC000239338799 570050990 /nfs/dbraw/zinc/05/09/90/570050990.db2.gz LGOAXZLLIJEMGB-DVJXIFHOSA-N 1 0 582.654 1.501 50 0 JDAARO CC[NH+]1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@H]3N2CN2C(=O)C(=O)N(CC(C)C)C2=O)CC1 ZINC000239672573 570052589 /nfs/dbraw/zinc/05/25/89/570052589.db2.gz BTXTUSMMHSZBPV-NRSPTQNISA-N 1 0 475.634 1.967 50 0 JDAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)CCCC[C@@H]1[C@H]2NC(=O)N[C@H]2CS1(=O)=O ZINC000248150506 570075410 /nfs/dbraw/zinc/07/54/10/570075410.db2.gz TVLUNRFTWHWYFX-ZVDOUQERSA-N 1 0 463.604 1.093 50 0 JDAARO Cc1cc(N2CC[NH+](C)CC2)ccc1NC(=O)CCCC[C@@H]1[C@@H]2NC(=O)N[C@H]2CS1(=O)=O ZINC000248150501 570075467 /nfs/dbraw/zinc/07/54/67/570075467.db2.gz TVLUNRFTWHWYFX-QKNQBKEWSA-N 1 0 463.604 1.093 50 0 JDAARO C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)N1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000252445418 570080977 /nfs/dbraw/zinc/08/09/77/570080977.db2.gz UBYOSQJNZNZWJP-JXFKEZNVSA-N 1 0 459.568 1.990 50 0 JDAARO CC[C@@H](O)C1CCN(C(=O)C[C@@]2(c3cccc(OC)c3)CC(=O)N(CC[NH+](C)C)C2=O)CC1 ZINC000299766860 570175382 /nfs/dbraw/zinc/17/53/82/570175382.db2.gz GLCRRGISABXGHA-BWKNWUBXSA-N 1 0 459.587 1.653 50 0 JDAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1 ZINC000002964779 194183850 /nfs/dbraw/zinc/18/38/50/194183850.db2.gz BPAVGWFDMSDSAY-KDURUIRLSA-N 1 0 472.652 1.161 50 0 JDAARO COCCn1c(=O)[nH]c2cc(C(=O)NCCC[NH+]3CCN(c4ccc(F)cc4)CC3)ccc2c1=O ZINC000004004451 194368892 /nfs/dbraw/zinc/36/88/92/194368892.db2.gz LGQBARLHXPPZFV-UHFFFAOYSA-N 1 0 483.544 1.417 50 0 JDAARO CCCC[N@H+](CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCOCC3)c2c1=O ZINC000004034784 194371014 /nfs/dbraw/zinc/37/10/14/194371014.db2.gz ULXCLFDUICNEEM-UHFFFAOYSA-N 1 0 499.659 1.026 50 0 JDAARO NC(=O)Cn1c2ccccc2c(=O)n(CCCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1=O ZINC000004035460 194371552 /nfs/dbraw/zinc/37/15/52/194371552.db2.gz IDYBUBMXWZNBDD-UHFFFAOYSA-N 1 0 477.565 1.210 50 0 JDAARO CCOC(=O)c1sc(NC(=O)CSc2nnc(CSc3nc(N)cc(N)[nH+]3)n2C)nc1C ZINC000006147851 194415208 /nfs/dbraw/zinc/41/52/08/194415208.db2.gz KDPDJDUSMBDOMK-UHFFFAOYSA-N 1 0 495.616 1.734 50 0 JDAARO COc1cc(C(=O)NCCC(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc(OC)c1OC ZINC000009410806 194757059 /nfs/dbraw/zinc/75/70/59/194757059.db2.gz OXIMMKKMXVIEJO-UHFFFAOYSA-N 1 0 457.531 1.219 50 0 JDAARO Cc1c(C)n2c3c(nc2n1CCC[NH+]1CCN(c2ccc(F)cc2)CC1)n(C)c(=O)n(C)c3=O ZINC000009764322 194950196 /nfs/dbraw/zinc/95/01/96/194950196.db2.gz RGKXMQRDEWIGCP-UHFFFAOYSA-N 1 0 467.549 1.655 50 0 JDAARO O=C(CCNS(=O)(=O)c1ccc2c(c1)OCCO2)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000012676288 195082360 /nfs/dbraw/zinc/08/23/60/195082360.db2.gz NPLJDCWKHUPTLQ-UHFFFAOYSA-N 1 0 459.568 1.907 50 0 JDAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2cc(C)on2)CC1 ZINC000012685444 195085859 /nfs/dbraw/zinc/08/58/59/195085859.db2.gz XZQVELIPSAKRLF-UHFFFAOYSA-N 1 0 463.560 1.398 50 0 JDAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl ZINC000012751921 195106306 /nfs/dbraw/zinc/10/63/06/195106306.db2.gz JIABLDSVELCLEK-MRXNPFEDSA-N 1 0 471.023 1.845 50 0 JDAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl ZINC000012751928 195106372 /nfs/dbraw/zinc/10/63/72/195106372.db2.gz JIABLDSVELCLEK-INIZCTEOSA-N 1 0 471.023 1.845 50 0 JDAARO COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H]([NH3+])Cc3ccccc3)CC2)cc1 ZINC000012876769 195166691 /nfs/dbraw/zinc/16/66/91/195166691.db2.gz APPHUGXGULEGGN-MBSDFSHPSA-N 1 0 466.582 1.625 50 0 biogenic JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3cc(Cl)cc(C)c3NC2=O)cc1 ZINC000020611287 195184988 /nfs/dbraw/zinc/18/49/88/195184988.db2.gz APMNJQBDRKMCMF-XVIHEJCXSA-N 1 0 496.951 1.843 50 0 biogenic JDAARO Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCN1CC[NH+](CCCc2ccccc2)CC1 ZINC000020676753 195201467 /nfs/dbraw/zinc/20/14/67/195201467.db2.gz WYMDONLHTQGBCL-UHFFFAOYSA-N 1 0 463.586 1.543 50 0 JDAARO Cc1cn2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(Cc2cccc(Cl)c2)CC1 ZINC000020677910 195202658 /nfs/dbraw/zinc/20/26/58/195202658.db2.gz WSEJRKWSBQWGTD-UHFFFAOYSA-N 1 0 455.950 1.456 50 0 JDAARO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2ccc(C(=O)OC)cc2)CC3)o1 ZINC000020910923 195245903 /nfs/dbraw/zinc/24/59/03/195245903.db2.gz HFEOIRKEJSQNIV-UHFFFAOYSA-N 1 0 453.499 1.792 50 0 JDAARO NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)Cn2cc(NC(=O)CSc3ccccc3)cn2)CC1 ZINC000020910763 195245966 /nfs/dbraw/zinc/24/59/66/195245966.db2.gz GLJPJWATYNISRA-UHFFFAOYSA-N 1 0 484.626 1.946 50 0 JDAARO Cc1ccc(C[N@H+]2CC[C@@H](CNC(=O)CCc3nnc4ccc(N5CCN(C)CC5)nn43)C2)cc1 ZINC000020923597 195248981 /nfs/dbraw/zinc/24/89/81/195248981.db2.gz CQYVTKZODXZUGB-QFIPXVFZSA-N 1 0 476.629 1.755 50 0 JDAARO COc1ccc(C[N@H+]2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)c(OC)c1C ZINC000020998326 195265016 /nfs/dbraw/zinc/26/50/16/195265016.db2.gz NVOLDTFOZHVARE-IBGZPJMESA-N 1 0 451.593 1.908 50 0 JDAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C(=O)NCCC[NH+]1CCCCC1 ZINC000021022390 195267963 /nfs/dbraw/zinc/26/79/63/195267963.db2.gz FMJQMRHLDPNSMT-JOCHJYFZSA-N 1 0 462.616 1.741 50 0 JDAARO Cc1nn(CCC(=O)NC2CC[NH+](Cc3ccccc3)CC2)c(C)c1S(=O)(=O)N1CCOCC1 ZINC000021029950 195269720 /nfs/dbraw/zinc/26/97/20/195269720.db2.gz XNCOLRPVJHSVLB-UHFFFAOYSA-N 1 0 489.642 1.692 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)CN2c3ccccc3N(C(=O)NCc3ccccc3)CC2=O)CC1 ZINC000021097552 195275689 /nfs/dbraw/zinc/27/56/89/195275689.db2.gz OWMAXLHAGNXMLM-UHFFFAOYSA-N 1 0 478.597 1.503 50 0 JDAARO CCCc1cc(=O)n2nc(N3CCC(C(=O)NCCN4CC[NH+](CC)CC4)CC3)sc2n1 ZINC000021166079 195288731 /nfs/dbraw/zinc/28/87/31/195288731.db2.gz JQSMWTMOBWZXOP-UHFFFAOYSA-N 1 0 461.636 1.074 50 0 JDAARO CCCc1cc(=O)n2nc(N3CCC(C(=O)NCCCN4CC[NH+](CCC)CC4)CC3)sc2n1 ZINC000021166102 195288846 /nfs/dbraw/zinc/28/88/46/195288846.db2.gz ZIZJNWXQKPLAJE-UHFFFAOYSA-N 1 0 489.690 1.854 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)c2ccc(CN3CC(=O)N4CSC[C@@H]4C3=O)cc2)CC1 ZINC000021530120 195308535 /nfs/dbraw/zinc/30/85/35/195308535.db2.gz XUONVJIWUHXBAF-OAQYLSRUSA-N 1 0 473.643 1.078 50 0 JDAARO C[NH+](C)CCNC(=O)c1ccc(Cn2nc(N3CCN(c4ccc(F)cc4)CC3)ccc2=O)o1 ZINC000021533515 195310175 /nfs/dbraw/zinc/31/01/75/195310175.db2.gz SSRSSSHVKPHGSZ-UHFFFAOYSA-N 1 0 468.533 1.642 50 0 JDAARO C[N@H+](CCN1CCOCC1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC(=O)N3)CC1 ZINC000021888024 195325481 /nfs/dbraw/zinc/32/54/81/195325481.db2.gz ZBCVVVRYHLAYQH-UHFFFAOYSA-N 1 0 450.605 1.379 50 0 JDAARO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)C1=C(C)C(=O)OC12CCN(S(=O)(=O)CC)CC2 ZINC000021887761 195325615 /nfs/dbraw/zinc/32/56/15/195325615.db2.gz QSAVLZPYYYTPQC-SFHVURJKSA-N 1 0 455.621 1.815 50 0 biogenic JDAARO CC[NH+]1CCN(CCCNC(=O)CN2c3cc(C(=O)N(C)C)ccc3N3CCCC[C@@H]3C2=O)CC1 ZINC000021942151 195339276 /nfs/dbraw/zinc/33/92/76/195339276.db2.gz BJASCURTEMRILC-JOCHJYFZSA-N 1 0 484.645 1.238 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)CN2c3cc(C(=O)N4CCCC4)ccc3N3CCCC[C@@H]3C2=O)CC1 ZINC000021942357 195339542 /nfs/dbraw/zinc/33/95/42/195339542.db2.gz VIYFONUENRTMPZ-HSZRJFAPSA-N 1 0 496.656 1.382 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)Cn2c3ccccc3n(Cc3ccccc3)c(=O)c2=O)CC1 ZINC000021944385 195340014 /nfs/dbraw/zinc/34/00/14/195340014.db2.gz KEOHIFAWYGRCKX-UHFFFAOYSA-N 1 0 463.582 1.355 50 0 JDAARO Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H]3C[N@H+](CC(C)C)CCO3)CC2)cc1C ZINC000058186092 195372549 /nfs/dbraw/zinc/37/25/49/195372549.db2.gz QIYNQDRMPKAJRI-FQEVSTJZSA-N 1 0 452.621 1.676 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)CCc2nc3c(C)nn(-c4ccccc4)c3n(C)c2=O)CC1 ZINC000021640924 195318792 /nfs/dbraw/zinc/31/87/92/195318792.db2.gz LBQTVXJVZGWWKY-UHFFFAOYSA-N 1 0 479.629 1.894 50 0 JDAARO C[NH+](C)CCN(CC(=O)OC(C)(C)C)C(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1 ZINC000058331092 195377797 /nfs/dbraw/zinc/37/77/97/195377797.db2.gz BSZHBFNCIBYFJL-GOSISDBHSA-N 1 0 453.605 1.819 50 0 JDAARO C[C@H]1CCC[N@H+](CCCNC(=O)CCC(=O)N2CCc3c(c(C(=O)N4CCCC4)nn3C)C2)C1 ZINC000064565475 195441180 /nfs/dbraw/zinc/44/11/80/195441180.db2.gz ZLLWEZHXICLNPW-IBGZPJMESA-N 1 0 472.634 1.559 50 0 JDAARO COc1ccc(C[NH+]2CCC(NC(=O)CCc3nnc4ccccn4c3=O)CC2)cc1OC ZINC000096232437 130001108 /nfs/dbraw/zinc/00/11/08/130001108.db2.gz ZIDYCBADKAJBPU-UHFFFAOYSA-N 1 0 451.527 1.820 50 0 JDAARO CC(C)CCNC(=O)[C@@]1(C)Cn2nc(C(=O)N3CC[NH+](C4CCCCC4)CC3)cc2C(=O)N1C ZINC000021875914 519660053 /nfs/dbraw/zinc/66/00/53/519660053.db2.gz BIMBDUAQEYMKON-RUZDIDTESA-N 1 0 472.634 1.980 50 0 JDAARO CCC[NH+]1CCN(C(=O)CC2CCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)CC2)CC1 ZINC000065085803 519855304 /nfs/dbraw/zinc/85/53/04/519855304.db2.gz UCVJERHLWWJFCY-UHFFFAOYSA-N 1 0 464.588 1.477 50 0 JDAARO CCC[NH+]1CCN(C(=O)CN2c3cc(S(=O)(=O)N(C)C)ccc3N3CCCC[C@H]3C2=O)CC1 ZINC000064966252 519856076 /nfs/dbraw/zinc/85/60/76/519856076.db2.gz UALQUEXKRVRGAE-FQEVSTJZSA-N 1 0 477.631 1.197 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)CCC(=O)N2CCN(c3nc4cccnc4s3)CC2)CC1 ZINC000064955564 519857581 /nfs/dbraw/zinc/85/75/81/519857581.db2.gz IEEKJKLMHYWDQY-UHFFFAOYSA-N 1 0 487.674 1.654 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)[C@@H]2CCCN(c3nn4c(nc(C)cc4=O)s3)C2)CC1 ZINC000020416659 519858191 /nfs/dbraw/zinc/85/81/91/519858191.db2.gz PWNBSWBTWYFIRC-GOSISDBHSA-N 1 0 461.636 1.210 50 0 JDAARO CCCNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2)c1 ZINC000033033044 519874414 /nfs/dbraw/zinc/87/44/14/519874414.db2.gz KHJROFMQLHDRAL-UHFFFAOYSA-N 1 0 473.599 1.495 50 0 JDAARO CCN(CC)C(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2)c1 ZINC000033033043 520470623 /nfs/dbraw/zinc/47/06/23/520470623.db2.gz GQSDXFNCVPINFZ-UHFFFAOYSA-N 1 0 487.626 1.837 50 0 JDAARO CC[NH+](CC)CCCNC(=O)c1cc2n(n1)C[C@](C)(C(=O)NCc1ccc(F)cc1)N(C)C2=O ZINC000021876517 520618455 /nfs/dbraw/zinc/61/84/55/520618455.db2.gz AKACWUMAAYGMQQ-XMMPIXPASA-N 1 0 472.565 1.645 50 0 JDAARO CC[NH+](CC)CCN(CC(=O)N1CCN(c2ccc(-c3cccc(OC)c3)nn2)CC1)C(C)=O ZINC000036074024 520642583 /nfs/dbraw/zinc/64/25/83/520642583.db2.gz CNBSCLJTBHFUOV-UHFFFAOYSA-N 1 0 468.602 1.991 50 0 JDAARO CCOC(=O)N1CCC([NH2+]C2CCN(c3ccc(C(=O)NCCN4CCOCC4)cc3)CC2)CC1 ZINC000014992688 520928559 /nfs/dbraw/zinc/92/85/59/520928559.db2.gz OCDXCVLIJAZTSM-UHFFFAOYSA-N 1 0 487.645 1.928 50 0 JDAARO CC1CC[NH+](CCCNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)CC1 ZINC000033292391 521008724 /nfs/dbraw/zinc/00/87/24/521008724.db2.gz KNFIPMJZYISWHC-UHFFFAOYSA-N 1 0 477.587 1.609 50 0 JDAARO CC1CC[NH+](CCNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)CC1 ZINC000033292393 521013249 /nfs/dbraw/zinc/01/32/49/521013249.db2.gz JPWXMNRRRFNDQB-UHFFFAOYSA-N 1 0 463.560 1.219 50 0 JDAARO CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NCC[NH+]2CCCC2)C(=O)CS3)CC1 ZINC000008662160 521031586 /nfs/dbraw/zinc/03/15/86/521031586.db2.gz FJZFCXJZLDUEFA-UHFFFAOYSA-N 1 0 480.656 1.758 50 0 JDAARO CCOc1ccc(NC(=O)N2CC(=O)N(CC(=O)NCCN3CC[NH+](C)CC3)c3ccccc32)cc1 ZINC000064971724 521080811 /nfs/dbraw/zinc/08/08/11/521080811.db2.gz VLZRPKBYBWIXLS-UHFFFAOYSA-N 1 0 494.596 1.834 50 0 JDAARO CCN1CCC[C@H]1C[NH2+]CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000022809404 521658082 /nfs/dbraw/zinc/65/80/82/521658082.db2.gz AKUZIUAZUFEOMO-IBGZPJMESA-N 1 0 479.647 1.320 50 0 JDAARO CCN1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccccc3)c2)CC1 ZINC000033033010 521669894 /nfs/dbraw/zinc/66/98/94/521669894.db2.gz BRFMPROKZGTPDF-UHFFFAOYSA-N 1 0 457.600 1.675 50 0 JDAARO CCn1c2ccccc2n(Cc2ccc(C(=O)NCCN3CC[NH+](CC)CC3)cc2)c(=O)c1=O ZINC000033272618 521683956 /nfs/dbraw/zinc/68/39/56/521683956.db2.gz NXUSCLKZSYXRMU-UHFFFAOYSA-N 1 0 463.582 1.599 50 0 JDAARO CC[NH+]1CCN(c2ccc(NC(=O)CN3CCCN(CC(=O)NC(C)(C)C)CC3)cc2)CC1 ZINC000022801089 521698240 /nfs/dbraw/zinc/69/82/40/521698240.db2.gz DRIBHUJNWLJEAE-UHFFFAOYSA-N 1 0 458.651 1.689 50 0 JDAARO Cn1ccnc1C(=O)[C@@H]1CCCN(C(=O)C[C@]2(c3ccccc3F)CC(=O)N(CC[NH+](C)C)C2=O)C1 ZINC000014986428 521757741 /nfs/dbraw/zinc/75/77/41/521757741.db2.gz HKKQNSULPNNSJH-WXTAPIANSA-N 1 0 497.571 1.629 50 0 JDAARO Cn1ccnc1C(=O)[C@H]1CCCN(C(=O)C[C@]2(c3ccccc3F)CC(=O)N(CC[NH+](C)C)C2=O)C1 ZINC000014986430 521757969 /nfs/dbraw/zinc/75/79/69/521757969.db2.gz HKKQNSULPNNSJH-HFJWLAOPSA-N 1 0 497.571 1.629 50 0 JDAARO COC(=O)c1c(OC[C@@H]2CC(=O)N(C)C2)cc(=O)n2c1CC[N@H+](Cc1ccc(C)cc1)CC2 ZINC000014960380 521779992 /nfs/dbraw/zinc/77/99/92/521779992.db2.gz QCOAGSMHTNEUGI-LJQANCHMSA-N 1 0 453.539 1.859 50 0 JDAARO CN(C)S(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)c1 ZINC000012515429 521985908 /nfs/dbraw/zinc/98/59/08/521985908.db2.gz SVBYYGHBNFYUNS-HXUWFJFHSA-N 1 0 472.611 1.778 50 0 JDAARO CN(CC(=O)N1CCCC1)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2)c1 ZINC000033033038 522431546 /nfs/dbraw/zinc/43/15/46/522431546.db2.gz ZQUIGFRLQVGKKL-UHFFFAOYSA-N 1 0 485.610 1.591 50 0 JDAARO COc1cc(OC)c(OC)cc1C[N@H+]1CCc2nnc([C@@H](NS(C)(=O)=O)C(C)C)n2CC1 ZINC000012328883 522822702 /nfs/dbraw/zinc/82/27/02/522822702.db2.gz OVZIAZLZLCBVMX-FQEVSTJZSA-N 1 0 467.592 1.609 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCCC[NH+]3CCCCCC3)n2)nn(-c2ccccc2)c1=O ZINC000045945719 523096107 /nfs/dbraw/zinc/09/61/07/523096107.db2.gz ZCUQFSUKKZCUKZ-UHFFFAOYSA-N 1 0 467.530 1.460 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCCC[NH+]3CCCCC3)n2)nn(-c2ccc(C)cc2)c1=O ZINC000045946482 523096579 /nfs/dbraw/zinc/09/65/79/523096579.db2.gz GZSRPETVKIJKPV-UHFFFAOYSA-N 1 0 467.530 1.378 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCC[N@@H+]3CCCC[C@@H]3C)n2)nn(-c2ccccc2)c1=O ZINC000045945671 523099105 /nfs/dbraw/zinc/09/91/05/523099105.db2.gz QNVGFMYHBYCINR-HNNXBMFYSA-N 1 0 453.503 1.068 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCC[N@H+](C)C3CCCCC3)n2)nn(-c2ccccc2)c1=O ZINC000045945681 523099203 /nfs/dbraw/zinc/09/92/03/523099203.db2.gz ILJFEAGQAYFYJH-UHFFFAOYSA-N 1 0 467.530 1.458 50 0 JDAARO CCn1c2cc(-c3ccccc3OC)nn2c(=O)c(CCC(=O)NCCN2CC[NH+](C)CC2)c1C ZINC000020437211 523254839 /nfs/dbraw/zinc/25/48/39/523254839.db2.gz JRICQZYVBCUJNN-UHFFFAOYSA-N 1 0 480.613 1.796 50 0 JDAARO C[N@@H+](Cc1cccc(OCCN2CCN(C(=O)c3ccccn3)CC2)c1)C[C@H]1CCC(=O)N1 ZINC000012279955 523317409 /nfs/dbraw/zinc/31/74/09/523317409.db2.gz ZCKIYDLDTWKXCE-OAQYLSRUSA-N 1 0 451.571 1.629 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCCC3)nn2C[C@@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000021876750 523728672 /nfs/dbraw/zinc/72/86/72/523728672.db2.gz BOKSNUWWXVGKGY-VWLOTQADSA-N 1 0 484.576 1.789 50 0 JDAARO COCCN1C(=O)N(CC(=O)OC)C(=O)C12CC[NH+](Cc1cnn(-c3ccccc3)c1)CC2 ZINC000014539365 523799617 /nfs/dbraw/zinc/79/96/17/523799617.db2.gz XNJBDQDAHNKURP-UHFFFAOYSA-N 1 0 455.515 1.291 50 0 JDAARO COCCN1C(=O)N(CCc2ccc(OC)cc2)C2(CC[NH+](Cc3cnn(C)c3)CC2)C1=O ZINC000014754935 523800966 /nfs/dbraw/zinc/80/09/66/523800966.db2.gz AATUJYGABQPJSB-UHFFFAOYSA-N 1 0 455.559 1.917 50 0 JDAARO C[NH+]1CCN(CCNC(=O)[C@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccccc4)s3)C2)CC1 ZINC000033263459 523901058 /nfs/dbraw/zinc/90/10/58/523901058.db2.gz GKINJAOJQGJPKG-KRWDZBQOSA-N 1 0 485.614 1.006 50 0 JDAARO C[NH+]1CCN(CCNC(=O)c2cccc(CN3c4ccccc4C(=O)N4CCC[C@@H]4C3=O)c2)CC1 ZINC000021711800 523902941 /nfs/dbraw/zinc/90/29/41/523902941.db2.gz PYRGZZKEIGOPET-XMMPIXPASA-N 1 0 475.593 1.815 50 0 JDAARO C[NH+]1CCN(CCNC(=O)c2ccccc2CN2c3ccccc3C(=O)N3CCC[C@@H]3C2=O)CC1 ZINC000035459564 523903229 /nfs/dbraw/zinc/90/32/29/523903229.db2.gz XHZNTZUFGDWWGZ-XMMPIXPASA-N 1 0 475.593 1.815 50 0 JDAARO Cn1c2nc(CN3CC[NH+](C)CC3)n(Cc3c(Cl)cccc3Cl)c2c(=O)n(C)c1=O ZINC000022460925 523913284 /nfs/dbraw/zinc/91/32/84/523913284.db2.gz GINFNNSKKWBJLL-UHFFFAOYSA-N 1 0 451.358 1.536 50 0 JDAARO C[NH+]1CCN([C@@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2ccc3c(c2)OCO3)CC1 ZINC000022797185 523916388 /nfs/dbraw/zinc/91/63/88/523916388.db2.gz ZKSSKWZVORTIJR-IBGZPJMESA-N 1 0 458.946 1.790 50 0 JDAARO C[NH+]1CCN([C@@H](CNC(=O)C(=O)NCc2ccccc2Cl)c2ccc3c(c2)OCO3)CC1 ZINC000022836277 523916645 /nfs/dbraw/zinc/91/66/45/523916645.db2.gz TWFUVMUEQAOPFH-IBGZPJMESA-N 1 0 458.946 1.790 50 0 JDAARO COc1ccc(CCC(=O)N(CCC[NH+]2CCCCC2)CCS(=O)(=O)N2CCNCC2)cc1 ZINC000046141044 523917472 /nfs/dbraw/zinc/91/74/72/523917472.db2.gz DGJLQCBCIQKGPV-UHFFFAOYSA-N 1 0 480.675 1.567 50 0 JDAARO COCCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(Cl)cc2)c1 ZINC000033034077 523925038 /nfs/dbraw/zinc/92/50/38/523925038.db2.gz OYGPJAKBLGAPLP-UHFFFAOYSA-N 1 0 452.964 1.927 50 0 JDAARO CCc1ccc(OC[C@@H](O)Cn2c(NCC[NH+](CC)CC)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000019904678 524007361 /nfs/dbraw/zinc/00/73/61/524007361.db2.gz CLAKAIHPNQOUBZ-KRWDZBQOSA-N 1 0 458.563 1.592 50 0 JDAARO CCc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCOCC3)c2)cc1 ZINC000033275431 524016886 /nfs/dbraw/zinc/01/68/86/524016886.db2.gz RWAXTQZBPKQPCL-UHFFFAOYSA-N 1 0 458.584 1.932 50 0 JDAARO C[C@H]1CCC[N@H+](CCCNC(=O)CCC(=O)N2CCc3c(c(C(=O)N4CCCCC4)nn3C)C2)C1 ZINC000035457798 524087524 /nfs/dbraw/zinc/08/75/24/524087524.db2.gz BAWUTVWKSAIWTN-FQEVSTJZSA-N 1 0 486.661 1.949 50 0 JDAARO C[C@@H]1CCCC[N@@H+]1CCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccccc1Cl ZINC000046141046 524107294 /nfs/dbraw/zinc/10/72/94/524107294.db2.gz GITZJHXWFBZXHB-GOSISDBHSA-N 1 0 457.040 1.892 50 0 JDAARO Cc1ccc(C)c(S(=O)(=O)Nc2cc(C(=O)N3CCOCC3)ccc2N2CC[NH2+]CC2)c1 ZINC000033033213 524192043 /nfs/dbraw/zinc/19/20/43/524192043.db2.gz PJUPKCCOEJRZQN-UHFFFAOYSA-N 1 0 458.584 1.986 50 0 JDAARO Cc1ccc(C)c(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCOCC3)c2)c1 ZINC000033121052 524194152 /nfs/dbraw/zinc/19/41/52/524194152.db2.gz IXASBCCCWDLSKL-UHFFFAOYSA-N 1 0 458.584 1.986 50 0 JDAARO Cc1ccc(CNC(=O)[C@]2(C)Cn3nc(C(=O)NCC[NH+]4CCCCC4)cc3C(=O)N2C)cc1 ZINC000021877352 524554350 /nfs/dbraw/zinc/55/43/50/524554350.db2.gz UFSRBEMDUKETPG-VWLOTQADSA-N 1 0 466.586 1.568 50 0 JDAARO COc1ccc(OC)c(S(=O)(=O)N2CCN(c3nc(N4CCN(C)CC4)cc(C)[nH+]3)CC2)c1 ZINC000064977958 524877612 /nfs/dbraw/zinc/87/76/12/524877612.db2.gz ILPROSOHCBVZIW-UHFFFAOYSA-N 1 0 476.603 1.065 50 0 JDAARO Cc1ccccc1C[NH+]1CCC(CNC(=O)C2CCN(c3cc(=O)n(C)c(=O)n3C)CC2)CC1 ZINC000033124379 525137042 /nfs/dbraw/zinc/13/70/42/525137042.db2.gz TXGYLNJGWJSGKQ-UHFFFAOYSA-N 1 0 467.614 1.637 50 0 JDAARO COc1ccc([C@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)N2CC[NH+](C)CC2)cc1 ZINC000022795266 525355454 /nfs/dbraw/zinc/35/54/54/525355454.db2.gz XTNGWZUWARGXGB-FQEVSTJZSA-N 1 0 454.527 1.145 50 0 JDAARO Cc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCOCC3)c2)cc1C ZINC000033275423 525610417 /nfs/dbraw/zinc/61/04/17/525610417.db2.gz JBSOVOZQJKMOEW-UHFFFAOYSA-N 1 0 458.584 1.986 50 0 JDAARO Cc1ccc(-n2nc(-c3noc(C(=O)NCCC[N@H+]4CCC[C@H](C)C4)n3)c(=O)n(C)c2=O)cc1 ZINC000045946753 525922162 /nfs/dbraw/zinc/92/21/62/525922162.db2.gz HWCGDNKXDYUIBP-INIZCTEOSA-N 1 0 467.530 1.141 50 0 JDAARO Cc1ccc(-n2nc(-c3noc(C(=O)N4CCC([NH+]5CCCCC5)CC4)n3)c(=O)n(C)c2=O)cc1 ZINC000021884034 525922707 /nfs/dbraw/zinc/92/27/07/525922707.db2.gz SSJWCMOLLPNROT-UHFFFAOYSA-N 1 0 479.541 1.380 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)n1CC[NH+]1CCN(Cc2cccc(Cl)c2)CC1 ZINC000022816534 525943151 /nfs/dbraw/zinc/94/31/51/525943151.db2.gz NNDSGJCREONBIG-UHFFFAOYSA-N 1 0 469.977 1.466 50 0 JDAARO Cc1c2cnn(CC(=O)NCCCN3CC[NH+](C)CC3)c(=O)c2c(C)n1Cc1ccccc1F ZINC000020417561 525993837 /nfs/dbraw/zinc/99/38/37/525993837.db2.gz FQZODKCESQUQNX-UHFFFAOYSA-N 1 0 468.577 1.756 50 0 JDAARO C[C@H]1CCCC[N@@H+]1CCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccc(Cl)cc1 ZINC000046141063 526249042 /nfs/dbraw/zinc/24/90/42/526249042.db2.gz IXJFGEXWQJDDDH-SFHVURJKSA-N 1 0 457.040 1.892 50 0 JDAARO O=C(C1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000023257632 526304873 /nfs/dbraw/zinc/30/48/73/526304873.db2.gz DTONBKPZKOMIBX-UFFVCSGVSA-N 1 0 460.644 1.939 50 0 JDAARO O=C(NC[C@@H]1CCCO1)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000033033662 526520761 /nfs/dbraw/zinc/52/07/61/526520761.db2.gz NLYWKJGORCOLDT-SFHVURJKSA-N 1 0 462.547 1.945 50 0 JDAARO O=C(NCc1ccc2c(c1)OCO2)c1coc(CN2CCN(C[C@H](O)C[NH+]3CCCCC3)CC2)n1 ZINC000034677220 526701360 /nfs/dbraw/zinc/70/13/60/526701360.db2.gz QMMWAAQXSRYILJ-HXUWFJFHSA-N 1 0 485.585 1.298 50 0 JDAARO O=C(CN1CCC[N@H+](Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000022798816 526745127 /nfs/dbraw/zinc/74/51/27/526745127.db2.gz MHSXNUOHOLXKFR-UHFFFAOYSA-N 1 0 474.602 1.867 50 0 JDAARO Cc1nc(CC(=O)N2CCN(CCOc3cccc(C[N@H+](C)C[C@H]4CCC(=O)N4)c3)CC2)cs1 ZINC000012217989 526787889 /nfs/dbraw/zinc/78/78/89/526787889.db2.gz KQJXXYKGWAMWNJ-OAQYLSRUSA-N 1 0 485.654 1.928 50 0 JDAARO Cn1c(=O)c(-c2noc(C(=O)NCCC[NH+]3CCCCCC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000045946244 527021405 /nfs/dbraw/zinc/02/14/05/527021405.db2.gz CAECUBYIAKLJIN-UHFFFAOYSA-N 1 0 471.493 1.116 50 0 JDAARO Cn1c(=O)c(N2CCC[C@@H](C(=O)NCCC[NH+]3CCN(c4ccccc4)CC3)C2)nc2cccnc21 ZINC000033259602 527023742 /nfs/dbraw/zinc/02/37/42/527023742.db2.gz HNBPMSWMNDPISZ-OAQYLSRUSA-N 1 0 489.624 1.873 50 0 JDAARO Cn1c(=O)cc(N2CCC[C@H](C(=O)NCC3CC[NH+](CCc4cccs4)CC3)C2)n(C)c1=O ZINC000035455618 527028490 /nfs/dbraw/zinc/02/84/90/527028490.db2.gz UFZQUZKHZXSQIZ-IBGZPJMESA-N 1 0 473.643 1.433 50 0 JDAARO Cn1c(=O)cc(N2CCC[C@H](C(=O)NCC3CC[NH+](Cc4ccc(F)cc4)CC3)C2)n(C)c1=O ZINC000035455545 527029145 /nfs/dbraw/zinc/02/91/45/527029145.db2.gz SHRGPMLGBWNUOJ-FQEVSTJZSA-N 1 0 471.577 1.468 50 0 JDAARO Cn1c(=O)cc(N2CCC(C(=O)NCC3CC[NH+](Cc4ccc(F)cc4)CC3)CC2)n(C)c1=O ZINC000033124381 527029393 /nfs/dbraw/zinc/02/93/93/527029393.db2.gz YJLNXIZYCVCBGA-UHFFFAOYSA-N 1 0 471.577 1.468 50 0 JDAARO Cn1c(=O)cc(N2CCC(C(=O)NCCC[NH+]3CCC(Cc4ccccc4)CC3)CC2)n(C)c1=O ZINC000033124353 527029625 /nfs/dbraw/zinc/02/96/25/527029625.db2.gz FKEYTAFAQBRRIG-UHFFFAOYSA-N 1 0 481.641 1.761 50 0 JDAARO Cn1c2ccccc2n(CCC(=O)NCCCN2CC[NH+](Cc3ccccc3)CC2)c(=O)c1=O ZINC000033272394 527112638 /nfs/dbraw/zinc/11/26/38/527112638.db2.gz SHWFEOYZWJBMFL-UHFFFAOYSA-N 1 0 463.582 1.414 50 0 JDAARO O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000020512321 527351231 /nfs/dbraw/zinc/35/12/31/527351231.db2.gz DZYGNYPIZNKNBW-UHFFFAOYSA-N 1 0 458.566 1.973 50 0 JDAARO Cn1nc(C(=O)N2CCCCC2)c2c1CCN(C(=O)CCC(=O)NCCC[NH+]1CCCCC1)C2 ZINC000035457769 527540577 /nfs/dbraw/zinc/54/05/77/527540577.db2.gz BPXXZTKOTJFMSR-UHFFFAOYSA-N 1 0 472.634 1.703 50 0 JDAARO COc1ccc(C(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc1OC ZINC000008764906 554665344 /nfs/dbraw/zinc/66/53/44/554665344.db2.gz MLZIFJLNQNNIPT-SFHVURJKSA-N 1 0 487.626 1.942 50 0 biogenic JDAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008812318 554693498 /nfs/dbraw/zinc/69/34/98/554693498.db2.gz NYVGLFOMNZUDKZ-KRWDZBQOSA-N 1 0 496.655 1.137 50 0 JDAARO COc1c2c(cc3c1[C@@H](c1nnnn1-c1ccc(C(=O)N4CC[NH2+]CC4)cc1)N(C)CC3)OCO2 ZINC000008876653 554771875 /nfs/dbraw/zinc/77/18/75/554771875.db2.gz XIENNWRRBCGZGL-FQEVSTJZSA-N 1 0 477.525 1.022 50 0 biogenic JDAARO NC(=O)C1([NH+]2CCCCC2)CCN([C@H]2CC(=O)N(c3cccc(Br)c3)C2=O)CC1 ZINC000009008555 554862784 /nfs/dbraw/zinc/86/27/84/554862784.db2.gz GYKNAOQSLYYSJV-KRWDZBQOSA-N 1 0 463.376 1.887 50 0 JDAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc3ccccc3c2)CC1 ZINC000009088993 554890255 /nfs/dbraw/zinc/89/02/55/554890255.db2.gz RKCCHEKUKKOBIS-IBGZPJMESA-N 1 0 478.553 1.158 50 0 JDAARO COc1cc2oc(=O)c(CC(=O)N3CCN(CC(=O)NCC[NH+](C)C)CC3)c(C)c2cc1Cl ZINC000009184136 554956459 /nfs/dbraw/zinc/95/64/59/554956459.db2.gz GVXQUOSQVVYMNH-UHFFFAOYSA-N 1 0 478.977 1.128 50 0 JDAARO CCCCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000009237783 555012790 /nfs/dbraw/zinc/01/27/90/555012790.db2.gz OJAAAEUXGATUIA-HXUWFJFHSA-N 1 0 473.551 1.755 50 0 JDAARO COc1ccc(CC(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc1 ZINC000009410314 555176424 /nfs/dbraw/zinc/17/64/24/555176424.db2.gz KMDDZIVNDIHMSW-FQEVSTJZSA-N 1 0 471.627 1.862 50 0 JDAARO COc1ccc(CCNC(=O)CN2C(=O)NC3(CC[NH+](Cc4ccccc4)CC3)C2=O)cc1OC ZINC000009419659 555186580 /nfs/dbraw/zinc/18/65/80/555186580.db2.gz SXKHFYUAIROHHP-UHFFFAOYSA-N 1 0 480.565 1.949 50 0 JDAARO CC1(C)Cc2c(sc3c2c(=O)n(CC(=O)NCCC[NH3+])c(=O)n3Cc2ccccc2)CO1 ZINC000009435912 555207561 /nfs/dbraw/zinc/20/75/61/555207561.db2.gz AIWBEPPMWWBIKG-UHFFFAOYSA-N 1 0 456.568 1.589 50 0 JDAARO CC1CC[NH+](CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)CC1 ZINC000009677521 555401764 /nfs/dbraw/zinc/40/17/64/555401764.db2.gz AQKXEKWXVPBNKY-UHFFFAOYSA-N 1 0 451.618 1.940 50 0 JDAARO CN(CC(=O)NCCC[N@H+](C)Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000009608505 555435948 /nfs/dbraw/zinc/43/59/48/555435948.db2.gz LDHOTHCRRJIJDT-UHFFFAOYSA-N 1 0 458.584 1.830 50 0 JDAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(N4CCN(C)CC4)cc(C)[nH+]3)CC2)cc1 ZINC000009620982 555456945 /nfs/dbraw/zinc/45/69/45/555456945.db2.gz CIFFJQUCXKEZOC-UHFFFAOYSA-N 1 0 473.603 1.006 50 0 JDAARO CCCC[N@H+](C)CCCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000009726002 555459647 /nfs/dbraw/zinc/45/96/47/555459647.db2.gz VRYBLPPTJYAHOK-UHFFFAOYSA-N 1 0 492.642 1.894 50 0 JDAARO Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCC[NH+](C)C)c(C)c1 ZINC000009745882 555477539 /nfs/dbraw/zinc/47/75/39/555477539.db2.gz ZWZGSOBTUJTASO-LJQANCHMSA-N 1 0 452.621 1.339 50 0 JDAARO CC[NH+](CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](O)COc1ccc(OC)cc1 ZINC000019833517 555506227 /nfs/dbraw/zinc/50/62/27/555506227.db2.gz XJLPOTULEYFXET-OAHLLOKOSA-N 1 0 460.535 1.038 50 0 JDAARO CC[NH+](CC)CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)COc1ccc(OC)cc1 ZINC000019833519 555506350 /nfs/dbraw/zinc/50/63/50/555506350.db2.gz XJLPOTULEYFXET-HNNXBMFYSA-N 1 0 460.535 1.038 50 0 JDAARO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)C[NH2+]C(CO)(CO)CO)cc21 ZINC000009805227 555516894 /nfs/dbraw/zinc/51/68/94/555516894.db2.gz JRTBBEJZMJSDQI-HXUWFJFHSA-N 1 0 486.565 1.469 50 0 JDAARO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1ccccc1 ZINC000019899529 555535133 /nfs/dbraw/zinc/53/51/33/555535133.db2.gz ZITHJOUPPHLFMP-FGZHOGPDSA-N 1 0 464.522 1.939 50 0 JDAARO CC1CC[NH+](CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc43)C2)CC1 ZINC000009838302 555542674 /nfs/dbraw/zinc/54/26/74/555542674.db2.gz GCDGSNNAIVRAAH-INIZCTEOSA-N 1 0 451.618 1.940 50 0 JDAARO COC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccc(C)cc1)[C@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@H]12 ZINC000019960843 555572438 /nfs/dbraw/zinc/57/24/38/555572438.db2.gz YJFZFCJZWKCSLL-IFOBJOEFSA-N 1 0 461.518 1.898 50 0 JDAARO C[NH+](C)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1 ZINC000013686573 555579967 /nfs/dbraw/zinc/57/99/67/555579967.db2.gz TXEIVWNZZISKSF-DEOSSOPVSA-N 1 0 490.608 1.924 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(C)c(=O)n3C)n1CCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000010049529 555607437 /nfs/dbraw/zinc/60/74/37/555607437.db2.gz CIKANWZATYMDHP-UHFFFAOYSA-N 1 0 453.522 1.346 50 0 JDAARO Cn1c2nc3n(c2c(=O)n(C)c1=O)CC(c1ccccc1)=NN3CC[N@@H+]1CCc2ccccc2C1 ZINC000010109015 555618853 /nfs/dbraw/zinc/61/88/53/555618853.db2.gz OYJZQQXSIJMQDO-UHFFFAOYSA-N 1 0 469.549 1.716 50 0 JDAARO Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1C[NH+]1CCCCC1 ZINC000010283036 555673285 /nfs/dbraw/zinc/67/32/85/555673285.db2.gz VGUSTDZUBZDBHY-UHFFFAOYSA-N 1 0 460.600 1.962 50 0 JDAARO Cn1c2nc(NCC[NH+](C)C)n(C[C@H](O)COc3ccc(Cl)cc3Cl)c2c(=O)n(C)c1=O ZINC000010386212 555704384 /nfs/dbraw/zinc/70/43/84/555704384.db2.gz DYYLYGJFOHUVBM-ZDUSSCGKSA-N 1 0 485.372 1.154 50 0 JDAARO COc1ccc(CC(=O)NCCC[N@@H+]2CCCC[C@H]2C)cc1S(=O)(=O)N1CCOCC1 ZINC000014247811 555751243 /nfs/dbraw/zinc/75/12/43/555751243.db2.gz KTVBDWQRUIJGFJ-GOSISDBHSA-N 1 0 453.605 1.639 50 0 JDAARO C[C@H](NC(=O)C(=O)NCC[NH+](C)C)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 ZINC000020288982 555759289 /nfs/dbraw/zinc/75/92/89/555759289.db2.gz JPKUFDMYNRZSTQ-LAUBAEHRSA-N 1 0 461.607 1.933 50 0 JDAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(CCc3ccccc3)c2c(=O)n(C)c1=O ZINC000020292002 555761982 /nfs/dbraw/zinc/76/19/82/555761982.db2.gz CSQUSVMYYLBCEA-UHFFFAOYSA-N 1 0 472.593 1.994 50 0 JDAARO Cn1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)NCC[N@H+](C)Cc4ccccc4)C3)cc2oc1=O ZINC000020327436 555773854 /nfs/dbraw/zinc/77/38/54/555773854.db2.gz WZQMLRWFTCLNRY-LJQANCHMSA-N 1 0 486.594 1.780 50 0 JDAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(Cc3ccc(F)cc3)c2c(=O)[nH]c1=O ZINC000020354941 555782490 /nfs/dbraw/zinc/78/24/90/555782490.db2.gz ZKZPKIBCOBSMBP-UHFFFAOYSA-N 1 0 462.529 1.929 50 0 JDAARO CC(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCCN1CCC([NH+]2CCCCC2)CC1 ZINC000020531861 555799784 /nfs/dbraw/zinc/79/97/84/555799784.db2.gz KNMAESJVJHFCKP-UHFFFAOYSA-N 1 0 460.619 1.697 50 0 biogenic JDAARO CC[NH+]1CCN(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)CC1 ZINC000020562731 555814234 /nfs/dbraw/zinc/81/42/34/555814234.db2.gz BXURZMYXRXSTKB-UHFFFAOYSA-N 1 0 475.659 1.960 50 0 JDAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C(C)C)[NH2+][C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000020566103 555820224 /nfs/dbraw/zinc/82/02/24/555820224.db2.gz BDKIGIFEXDTMRD-ZKNHNOBHSA-N 1 0 450.333 1.862 50 0 JDAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)cc1)[NH2+][C@@]21C(=O)Nc2ccc(F)cc21 ZINC000020566549 555820568 /nfs/dbraw/zinc/82/05/68/555820568.db2.gz BVCLQFWTODNWLT-CMCWBKRRSA-N 1 0 453.470 1.531 50 0 JDAARO COc1ccc(CN2C[C@H](C(=O)NCCN3CCNC3=O)C[C@H](C[NH+]3CCCC3)C2)cc1OC ZINC000014535193 555823943 /nfs/dbraw/zinc/82/39/43/555823943.db2.gz IRAAIVJEGYTUQS-NHCUHLMSSA-N 1 0 473.618 1.379 50 0 JDAARO O=C1N[C@@H](COCc2ccccc2)C(=O)N2C[C@@H]([NH2+]Cc3cnn(-c4cccc(F)c4)c3)C[C@@H]12 ZINC000014539967 555830027 /nfs/dbraw/zinc/83/00/27/555830027.db2.gz JDTBPMQPWBLWDI-PMVMPFDFSA-N 1 0 463.513 1.786 50 0 JDAARO COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCCCCC[NH+]2CCOCC2)c(F)c1 ZINC000011816487 555831292 /nfs/dbraw/zinc/83/12/92/555831292.db2.gz LKXKWJGXSBMDNT-NRFANRHFSA-N 1 0 450.555 1.144 50 0 JDAARO COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NCCCCC[NH+]2CCOCC2)c(F)c1 ZINC000011816488 555831298 /nfs/dbraw/zinc/83/12/98/555831298.db2.gz LKXKWJGXSBMDNT-OAQYLSRUSA-N 1 0 450.555 1.144 50 0 JDAARO CC[N@@H+]1CCCC[C@@H]1C(=O)N1CC(=O)N(CC2CCOCC2)C[C@H](OCc2cccnc2)C1 ZINC000014541534 555832094 /nfs/dbraw/zinc/83/20/94/555832094.db2.gz NHAMPNLVCMYLHW-XZOQPEGZSA-N 1 0 458.603 1.939 50 0 JDAARO C[C@H]1CS(=O)(=O)N(c2ccc(S(=O)(=O)Nc3ccc(N4CC[NH+](C)CC4)cc3)cc2)C1=O ZINC000011858257 555837912 /nfs/dbraw/zinc/83/79/12/555837912.db2.gz YKNVRRZLFLDPLV-INIZCTEOSA-N 1 0 478.596 1.552 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(CCc2ccccc2)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000020589451 555837949 /nfs/dbraw/zinc/83/79/49/555837949.db2.gz ZUOLLMDEWLQUTP-UHFFFAOYSA-N 1 0 450.543 1.423 50 0 JDAARO CCN(CC)C(=O)[C@@H]1CCCN(C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(CC[NH+](C)C)C2=O)C1 ZINC000012036987 555890090 /nfs/dbraw/zinc/89/00/90/555890090.db2.gz SVFUHFORBMCAKJ-NIYFSFCBSA-N 1 0 488.604 1.881 50 0 JDAARO O=C(Cc1cccc(F)c1)NCc1nnc2n1CC[N@@H+](Cc1cccc(OCCO)c1)CC2 ZINC000012037274 555890431 /nfs/dbraw/zinc/89/04/31/555890431.db2.gz DZXPHMCYSGUREV-UHFFFAOYSA-N 1 0 453.518 1.706 50 0 JDAARO COC(=O)c1ccc(C(=O)N2CCc3nnc([C@H](CC(C)C)NC(=O)C[NH+](C)C)n3CC2)cc1 ZINC000012055438 555898164 /nfs/dbraw/zinc/89/81/64/555898164.db2.gz LYIMAYZUOZYALY-IBGZPJMESA-N 1 0 470.574 1.528 50 0 JDAARO COc1ccc(OCC(=O)N2CCc3nnc([C@@H](CC(C)C)NC(=O)C[NH+](C)C)n3CC2)cc1 ZINC000012055787 555898548 /nfs/dbraw/zinc/89/85/48/555898548.db2.gz RMQFUZRGZXXVOY-HXUWFJFHSA-N 1 0 472.590 1.515 50 0 JDAARO O=C(CSc1nn2c(nc3c(c2=O)C[N@H+](CCc2ccccc2)CC3)s1)N1CCOCC1 ZINC000015414153 555905758 /nfs/dbraw/zinc/90/57/58/555905758.db2.gz SWIPFYGVFNGGER-UHFFFAOYSA-N 1 0 471.608 1.703 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(Cc2cccc(C)c2)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022406112 555929382 /nfs/dbraw/zinc/92/93/82/555929382.db2.gz GKTFQIWCCYTHSC-UHFFFAOYSA-N 1 0 450.543 1.537 50 0 JDAARO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccccc2C)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022409219 555930169 /nfs/dbraw/zinc/93/01/69/555930169.db2.gz KBBIJERUWIBKDZ-UHFFFAOYSA-N 1 0 464.570 1.845 50 0 JDAARO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccc(F)cc2)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022409222 555930276 /nfs/dbraw/zinc/93/02/76/555930276.db2.gz IENYOZXQOXJTJR-UHFFFAOYSA-N 1 0 468.533 1.676 50 0 JDAARO CC(C)C[C@@H](NC(=O)C[NH+](C)C)c1nnc2n1CCN(C(=O)c1coc3c1C(=O)CCC3)CC2 ZINC000012193881 555940375 /nfs/dbraw/zinc/94/03/75/555940375.db2.gz WEAVNUBBXBDBCG-QGZVFWFLSA-N 1 0 470.574 1.854 50 0 JDAARO COc1cccc([C@@]2(CC(=O)N3CCN(c4ccccc4)C(=O)C3)CC(=O)N(CC[NH+](C)C)C2=O)c1 ZINC000012283410 555948686 /nfs/dbraw/zinc/94/86/86/555948686.db2.gz KBBOBEZHRJUOCE-HHHXNRCGSA-N 1 0 492.576 1.519 50 0 JDAARO C[NH+]1CCN([C@H](CNC(=O)C(=O)NCc2ccc(Cl)cc2)c2ccc3c(c2)OCO3)CC1 ZINC000022851241 555956959 /nfs/dbraw/zinc/95/69/59/555956959.db2.gz ZKSSKWZVORTIJR-LJQANCHMSA-N 1 0 458.946 1.790 50 0 JDAARO COc1ccc(CCNC(=O)C(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CC[NH+](C)CC2)cc1 ZINC000022851267 555957180 /nfs/dbraw/zinc/95/71/80/555957180.db2.gz YTJIMWRBGSXBJP-OAQYLSRUSA-N 1 0 468.554 1.188 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCC[NH+]3CCCCCC3)nn2C[C@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000015723819 555958769 /nfs/dbraw/zinc/95/87/69/555958769.db2.gz STKLFTFXVHNVHS-RUZDIDTESA-N 1 0 484.576 1.789 50 0 JDAARO COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N3CCN(CC[NH+]4CCCC4)CC3)C2)cc1 ZINC000022930236 555983459 /nfs/dbraw/zinc/98/34/59/555983459.db2.gz VKXFTSXZNGVFKI-HXUWFJFHSA-N 1 0 464.632 1.336 50 0 JDAARO O=C(c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)N1CCN(CC[NH+]2CCCC2)CC1 ZINC000022934706 555987053 /nfs/dbraw/zinc/98/70/53/555987053.db2.gz RNUIBTGSQMGOSX-UHFFFAOYSA-N 1 0 471.023 1.215 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)[C@@H]2CCCN(c3nnc(N4CCCC4=O)s3)C2)CC1 ZINC000022936262 555989006 /nfs/dbraw/zinc/98/90/06/555989006.db2.gz VYJLGYLYUJSUAL-GOSISDBHSA-N 1 0 463.652 1.415 50 0 JDAARO C[NH+]1CCN(CCCNC(=O)CN2c3ccccc3N(C(=O)NCc3ccccc3)CC2=O)CC1 ZINC000022938050 555990953 /nfs/dbraw/zinc/99/09/53/555990953.db2.gz PGFBETGIZIYUGQ-UHFFFAOYSA-N 1 0 478.597 1.503 50 0 JDAARO CC(=O)N1c2ccc(S(=O)(=O)N3CCOCC3)cc2C[C@H]1C(=O)NCC[N@@H+](C)C1CCCCC1 ZINC000015775882 555994936 /nfs/dbraw/zinc/99/49/36/555994936.db2.gz WMYIUGPBTVQVTP-QHCPKHFHSA-N 1 0 492.642 1.366 50 0 JDAARO CN(CC(=O)NCCC[NH+]1CCN(c2ccc(F)cc2)CC1)c1nnc(N2CCCC2=O)s1 ZINC000015777275 555996924 /nfs/dbraw/zinc/99/69/24/555996924.db2.gz NGKOHKWKSQLHSY-UHFFFAOYSA-N 1 0 475.594 1.569 50 0 JDAARO CCC[NH+]1CCN(C(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)CCCN4C(C)=O)C2)CC1 ZINC000015823394 556011681 /nfs/dbraw/zinc/01/16/81/556011681.db2.gz AZZUJBJJIBBODK-OAQYLSRUSA-N 1 0 476.643 1.941 50 0 JDAARO COc1ccc(OC)c(C[N@H+]2CCc3nnc(CNC(=O)CCc4cccnc4)n3CC2)c1 ZINC000023129456 556018999 /nfs/dbraw/zinc/01/89/99/556018999.db2.gz MFBPIIWFVZXAMY-UHFFFAOYSA-N 1 0 450.543 1.998 50 0 JDAARO Cc1ccc(C[N@H+]2CCCN(C(=O)CNC(=O)c3cccc(S(=O)(=O)N(C)C)c3)CC2)cc1 ZINC000023243381 556033680 /nfs/dbraw/zinc/03/36/80/556033680.db2.gz GGJWCSCQOLENAS-UHFFFAOYSA-N 1 0 472.611 1.710 50 0 JDAARO C[NH+]1CCC2(CC1)NC(=O)N(CN1CCN(Cc3ccc(Br)s3)CC1)C2=O ZINC000023257690 556036415 /nfs/dbraw/zinc/03/64/15/556036415.db2.gz AUIKWXKGAOCKTN-UHFFFAOYSA-N 1 0 456.410 1.602 50 0 JDAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)CCc1nc2cc(S(=O)(=O)N3CCOCC3)ccc2n1C ZINC000012556667 556043213 /nfs/dbraw/zinc/04/32/13/556043213.db2.gz VUICGMKPSIHIEH-IBGZPJMESA-N 1 0 491.658 1.908 50 0 JDAARO Cc1ccc(S(=O)(=O)N(CC[N@H+]2CCCC[C@H]2C)CCS(=O)(=O)N2CCNCC2)cc1C ZINC000015869007 556047933 /nfs/dbraw/zinc/04/79/33/556047933.db2.gz KWBWWYKDLGYEAW-OAQYLSRUSA-N 1 0 486.704 1.404 50 0 JDAARO Cc1ccc(S(=O)(=O)N(CC[N@H+]2CCCC[C@@H]2C)CCS(=O)(=O)N2CCNCC2)cc1C ZINC000015869008 556048024 /nfs/dbraw/zinc/04/80/24/556048024.db2.gz KWBWWYKDLGYEAW-NRFANRHFSA-N 1 0 486.704 1.404 50 0 JDAARO Cc1ccc(C)c(S(=O)(=O)N(CC[N@H+]2CCCC[C@H]2C)CCS(=O)(=O)N2CCNCC2)c1 ZINC000015869003 556048041 /nfs/dbraw/zinc/04/80/41/556048041.db2.gz ZEYMEEHPJULIFY-OAQYLSRUSA-N 1 0 486.704 1.404 50 0 JDAARO COc1ccc(OC)c(CC(=O)N2CCOc3ccc(CN4CC[NH+](CCO)CC4)cc3C2)c1 ZINC000023362969 556049854 /nfs/dbraw/zinc/04/98/54/556049854.db2.gz KSJDYYIGZMPCDV-UHFFFAOYSA-N 1 0 469.582 1.777 50 0 JDAARO CC1CC[NH+](CCCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)CC1 ZINC000015895211 556061704 /nfs/dbraw/zinc/06/17/04/556061704.db2.gz NQJZQABLICCOHK-UHFFFAOYSA-N 1 0 472.652 1.020 50 0 JDAARO NC(=O)CC[C@H]1[NH2+][C@]2(C(=O)Nc3ccccc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]12 ZINC000015956657 556088742 /nfs/dbraw/zinc/08/87/42/556088742.db2.gz MARVFLGYQKGNLD-NZQNYPKQSA-N 1 0 452.898 1.526 50 0 biogenic JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3cccc(Cl)c3NC2=O)cc1 ZINC000015957300 556089020 /nfs/dbraw/zinc/08/90/20/556089020.db2.gz VRQNZLXFCFAANY-DOGKRZLPSA-N 1 0 482.924 1.535 50 0 biogenic JDAARO CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@@]32c3ccccc3NC2=O)cc1 ZINC000015957196 556089032 /nfs/dbraw/zinc/08/90/32/556089032.db2.gz SDSRPISTNZQPIO-UJAPCULTSA-N 1 0 476.489 1.054 50 0 biogenic JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3cccc(Cl)c3NC2=O)cc1 ZINC000015957299 556089104 /nfs/dbraw/zinc/08/91/04/556089104.db2.gz VRQNZLXFCFAANY-BKJGLDIHSA-N 1 0 482.924 1.535 50 0 biogenic JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3ccc(C)c(C)c3NC2=O)cc1 ZINC000015957672 556089523 /nfs/dbraw/zinc/08/95/23/556089523.db2.gz RQIONDPFZNNKIT-KKSJDHSTSA-N 1 0 476.533 1.498 50 0 biogenic JDAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015959703 556091806 /nfs/dbraw/zinc/09/18/06/556091806.db2.gz HUDLJXRWAQSESW-WKVINZIJSA-N 1 0 480.952 1.877 50 0 biogenic JDAARO CC[NH+](CC)CCCNC(=O)CNC(=S)N(CCCN1CCOCC1)Cc1cccs1 ZINC000015961359 556092746 /nfs/dbraw/zinc/09/27/46/556092746.db2.gz YOJVMLBFTXXNDW-UHFFFAOYSA-N 1 0 469.721 1.995 50 0 JDAARO CCc1ccc2c(c1)[C@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(Cc4ccc5c(c4)OCO5)C(=O)[C@H]31)C(=O)N2 ZINC000015967533 556093719 /nfs/dbraw/zinc/09/37/19/556093719.db2.gz HPIKHOPINITKBX-WUABMQKPSA-N 1 0 490.516 1.164 50 0 biogenic JDAARO NC(=O)CC[C@H]1[NH2+][C@@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000015968415 556094496 /nfs/dbraw/zinc/09/44/96/556094496.db2.gz WQDKDQHVIDKJEX-SYSFZUQMSA-N 1 0 466.925 1.569 50 0 biogenic JDAARO CCc1ccc2c(c1)[C@@]1([NH2+][C@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015969843 556095982 /nfs/dbraw/zinc/09/59/82/556095982.db2.gz VQIGJHAAHPGWTC-QSAXNBNMSA-N 1 0 460.534 1.478 50 0 biogenic JDAARO CCc1ccc2c(c1)[C@]1([NH2+][C@@H](CCC(N)=O)[C@H]3C(=O)N(CCc4ccccc4)C(=O)[C@H]31)C(=O)N2 ZINC000015969838 556095986 /nfs/dbraw/zinc/09/59/86/556095986.db2.gz VQIGJHAAHPGWTC-GGISIDAXSA-N 1 0 460.534 1.478 50 0 biogenic JDAARO COc1cc2c(c(OC)c1OC)-c1ccc(NCCO)c(=O)cc1[C@@H]([NH+](CCO)CCO)CC2 ZINC000012656336 556099075 /nfs/dbraw/zinc/09/90/75/556099075.db2.gz DIOAMXYXVOEUAF-FQEVSTJZSA-N 1 0 474.554 1.418 50 0 biogenic JDAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]21 ZINC000016011544 556110538 /nfs/dbraw/zinc/11/05/38/556110538.db2.gz MOPCJYUCQQXSBZ-XITLKHQFSA-N 1 0 470.888 1.665 50 0 JDAARO Cc1cccc2c1NC(=O)[C@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000016021178 556113740 /nfs/dbraw/zinc/11/37/40/556113740.db2.gz KLSMYDRATAATNY-DOGKRZLPSA-N 1 0 466.925 1.835 50 0 JDAARO NC(=O)CC[C@H]1[NH2+][C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]12 ZINC000016021324 556113766 /nfs/dbraw/zinc/11/37/66/556113766.db2.gz HORZZVNURILUKR-HMSHQKHKSA-N 1 0 450.470 1.054 50 0 JDAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCSC)[NH2+][C@]21C(=O)Nc2ccc(Br)cc21 ZINC000016022171 556114723 /nfs/dbraw/zinc/11/47/23/556114723.db2.gz GZJBIYXWGMQONE-DICRZQGBSA-N 1 0 482.400 1.959 50 0 JDAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(C)C)[NH2+][C@]21C(=O)Nc2ccc(Br)cc21 ZINC000016022318 556114987 /nfs/dbraw/zinc/11/49/87/556114987.db2.gz BDKIGIFEXDTMRD-MFCZKXCZSA-N 1 0 450.333 1.862 50 0 JDAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(F)cc21 ZINC000016022314 556115026 /nfs/dbraw/zinc/11/50/26/556115026.db2.gz GEKOQHMRFTZDPZ-HSGJQSDISA-N 1 0 462.481 1.917 50 0 JDAARO COc1ccc(OC)c(NC(=O)[C@@H]2C[C@@H](CC(N)=O)[NH2+][C@]23c2cc(C)cc(C)c2NC3=O)c1 ZINC000016027029 556116408 /nfs/dbraw/zinc/11/64/08/556116408.db2.gz NCKZGICWWDVGEJ-ZSCHSRKISA-N 1 0 452.511 1.960 50 0 JDAARO O=C(CSc1ccc(S(=O)(=O)N2CCOCC2)cn1)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000024835999 556159065 /nfs/dbraw/zinc/15/90/65/556159065.db2.gz WSEVYKCKPYCYAV-LJQANCHMSA-N 1 0 476.624 1.585 50 0 JDAARO O=C(CN1CCN(S(=O)(=O)c2ccccc2)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000012983426 556176676 /nfs/dbraw/zinc/17/66/76/556176676.db2.gz SOWTYOXBRFOOHI-UHFFFAOYSA-N 1 0 464.632 1.144 50 0 JDAARO Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)[nH+]1 ZINC000017012705 556202868 /nfs/dbraw/zinc/20/28/68/556202868.db2.gz AOXDPTNQGXSDAB-UHFFFAOYSA-N 1 0 495.447 1.810 50 0 JDAARO COCCN(C(=O)C[NH2+][C@@H](C)c1ccc(Cl)cc1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000013039944 556241964 /nfs/dbraw/zinc/24/19/64/556241964.db2.gz HAAVZGDKRILIEK-AWEZNQCLSA-N 1 0 451.955 1.758 50 0 JDAARO CCOC(=O)C1=C(O)NC(N2CCN(C(=O)OCC)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000018077734 556284457 /nfs/dbraw/zinc/28/44/57/556284457.db2.gz YGKUYTIWKMMRTN-QZTJIDSGSA-N 1 0 462.503 1.184 50 0 JDAARO CCOC(=O)C1=C(O)NC(N2CCN(c3ccccn3)CC2)=[NH+][C@@H]1c1ccc(OC)c(OC)c1 ZINC000018156284 556295935 /nfs/dbraw/zinc/29/59/35/556295935.db2.gz KGXYEEZLBCDRSB-LEWJYISDSA-N 1 0 467.526 1.627 50 0 JDAARO Cc1cc(N2CC[NH+](CCC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)nc(C(C)C)n1 ZINC000028891290 556343672 /nfs/dbraw/zinc/34/36/72/556343672.db2.gz GBRIXKQKTUYHKS-UHFFFAOYSA-N 1 0 474.631 1.427 50 0 JDAARO O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2cc[nH+]cc2)CC1 ZINC000013128502 556348059 /nfs/dbraw/zinc/34/80/59/556348059.db2.gz FQHNKTCEDOLNMM-UHFFFAOYSA-N 1 0 485.566 1.513 50 0 JDAARO CN1C(=O)N(C)C(=O)C(Cc2ccc3c(c2)OCO3)(C[N@@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)C1=O ZINC000019702945 556360674 /nfs/dbraw/zinc/36/06/74/556360674.db2.gz WQFNWYOGGGSASB-MSOLQXFVSA-N 1 0 492.532 1.276 50 0 biogenic JDAARO COC(=O)c1ccc(C[N@H+]2CCc3nnc(CNS(=O)(=O)c4ccccc4)n3CC2)cc1 ZINC000019740557 556364113 /nfs/dbraw/zinc/36/41/13/556364113.db2.gz WCYQARRAGVSACV-UHFFFAOYSA-N 1 0 455.540 1.602 50 0 JDAARO CC[NH+](CC)[C@@H](CNC(=O)CCc1c(C)nc(N2CCOCC2)[nH]c1=O)Cc1ccccc1 ZINC000031657810 556401290 /nfs/dbraw/zinc/40/12/90/556401290.db2.gz MCLQQYZYLMSHSD-OAQYLSRUSA-N 1 0 455.603 1.917 50 0 JDAARO CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@@H]2C(=O)NC2CC[NH+](C3CC3)CC2)c1 ZINC000032754648 556486816 /nfs/dbraw/zinc/48/68/16/556486816.db2.gz NNTNHIWJYUPPRP-HXUWFJFHSA-N 1 0 483.034 1.938 50 0 JDAARO CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H]2C(=O)NC2CC[NH+](C3CC3)CC2)c1 ZINC000032754649 556486980 /nfs/dbraw/zinc/48/69/80/556486980.db2.gz NNTNHIWJYUPPRP-FQEVSTJZSA-N 1 0 483.034 1.938 50 0 JDAARO CC[N@H+](CCC(=O)N1CCN(c2ccccn2)CC1)CC(=O)Nc1ccc2c(c1)OCCO2 ZINC000032776719 556492030 /nfs/dbraw/zinc/49/20/30/556492030.db2.gz VMNQAHGQIGBMNU-UHFFFAOYSA-N 1 0 453.543 1.852 50 0 JDAARO C[NH+]1CCN(Cc2ccc(CNC(=O)C3=NN(c4ccc(F)cc4)[C@H](C(N)=O)C3)cc2)CC1 ZINC000032933057 556548260 /nfs/dbraw/zinc/54/82/60/556548260.db2.gz PSRCAWWKXXVIHG-QFIPXVFZSA-N 1 0 452.534 1.310 50 0 JDAARO CCC[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)c3cc4c(cc3Cl)NC(=O)CO4)CC2)CC1 ZINC000032958792 556573768 /nfs/dbraw/zinc/57/37/68/556573768.db2.gz QPTFERNXWFBCRA-UHFFFAOYSA-N 1 0 485.006 1.626 50 0 JDAARO CCC[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@H](C)O4)CC2)CC1 ZINC000032958978 556574879 /nfs/dbraw/zinc/57/48/79/556574879.db2.gz BJQOXTDWHDGYAX-KRWDZBQOSA-N 1 0 478.615 1.669 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCC[NH+]3CCC(C)CC3)CC1)O[C@@H](C)C(=O)N2 ZINC000032959062 556575369 /nfs/dbraw/zinc/57/53/69/556575369.db2.gz NJUIUGIJQHPVFS-SFHVURJKSA-N 1 0 492.642 1.963 50 0 JDAARO CN(CC(=O)NCCN1CCN(c2ccccc2)CC1)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000059817819 563209266 /nfs/dbraw/zinc/20/92/66/563209266.db2.gz CTXGUYUFZVQXKB-UHFFFAOYSA-N 1 0 485.610 1.130 50 0 JDAARO Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(N3CC[NH+](Cc4ccccc4)CC3)cc1)c(=O)n2C ZINC000057281414 569595481 /nfs/dbraw/zinc/59/54/81/569595481.db2.gz WLIGOMOPHATWHH-UHFFFAOYSA-N 1 0 487.564 1.395 50 0 JDAARO Cn1cccc1[C@@H]1CCC[N@@H+]1CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)CC1 ZINC000008726310 569600722 /nfs/dbraw/zinc/60/07/22/569600722.db2.gz IXKQZFUOUYTPRE-FQEVSTJZSA-N 1 0 452.527 1.973 50 0 JDAARO C[C@@H](C(=O)NCCc1ccc(S(N)(=O)=O)cc1)[NH+]1CCC(C(=O)N2CCCCCC2)CC1 ZINC000008727602 569601138 /nfs/dbraw/zinc/60/11/38/569601138.db2.gz XAIFAAFOUFYRBF-SFHVURJKSA-N 1 0 464.632 1.496 50 0 JDAARO COC(=O)C1=C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccs1 ZINC000057415906 569601248 /nfs/dbraw/zinc/60/12/48/569601248.db2.gz OQLWGWZOJCVDRS-GOSISDBHSA-N 1 0 461.588 1.335 50 0 JDAARO COC(=O)C1=C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)NC(=O)N[C@H]1c1cccs1 ZINC000057415907 569601260 /nfs/dbraw/zinc/60/12/60/569601260.db2.gz OQLWGWZOJCVDRS-SFHVURJKSA-N 1 0 461.588 1.335 50 0 JDAARO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)cc1 ZINC000008734007 569601716 /nfs/dbraw/zinc/60/17/16/569601716.db2.gz RPVROERWBNLCPQ-LJQANCHMSA-N 1 0 451.556 1.945 50 0 JDAARO Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)cc1 ZINC000008734008 569601756 /nfs/dbraw/zinc/60/17/56/569601756.db2.gz RPVROERWBNLCPQ-IBGZPJMESA-N 1 0 451.556 1.945 50 0 JDAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(NC(=O)c2n[nH]c(=O)c3ccccc32)cc1 ZINC000032981987 569606680 /nfs/dbraw/zinc/60/66/80/569606680.db2.gz ZORLJDDQARPCIT-UHFFFAOYSA-N 1 0 455.540 1.890 50 0 JDAARO COc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc3c(c2)n(C)c(=O)n3C)[NH+]2CCCC2)cc1 ZINC000061718316 569609072 /nfs/dbraw/zinc/60/90/72/569609072.db2.gz OUEHGWDXEXGNGI-OAQYLSRUSA-N 1 0 451.527 1.777 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)COCc2nnc(C(=O)Nc3ccc(C)cc3)s2)CC1 ZINC000032987483 569609501 /nfs/dbraw/zinc/60/95/01/569609501.db2.gz BOXBBNSQAGGMBL-UHFFFAOYSA-N 1 0 460.604 1.759 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)COCc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1 ZINC000032987625 569609556 /nfs/dbraw/zinc/60/95/56/569609556.db2.gz OTUMOYASFONRLJ-UHFFFAOYSA-N 1 0 450.540 1.200 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)COCc2nnc(C(=O)Nc3ccc(OC)cc3)s2)CC1 ZINC000032987408 569609565 /nfs/dbraw/zinc/60/95/65/569609565.db2.gz BWZPRRGVPCVTKE-UHFFFAOYSA-N 1 0 476.603 1.459 50 0 JDAARO C[NH+]1CCN(CCCNC(=O)COCc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1 ZINC000032987616 569609572 /nfs/dbraw/zinc/60/95/72/569609572.db2.gz OAKDMEHQHANAJY-UHFFFAOYSA-N 1 0 450.540 1.200 50 0 JDAARO O=C(C[NH+]1CCC(C(=O)NCc2ccco2)CC1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000062587369 569611958 /nfs/dbraw/zinc/61/19/58/569611958.db2.gz JVJDAYOHBRRMDT-UHFFFAOYSA-N 1 0 488.610 1.282 50 0 JDAARO Cn1nc(C(=O)N2CCCC2)c2c1CCN(C(=O)CCC(=O)NCCC[NH+]1CCCCCC1)C2 ZINC000064565464 569618893 /nfs/dbraw/zinc/61/88/93/569618893.db2.gz CJHBAONJNCCCDY-UHFFFAOYSA-N 1 0 472.634 1.703 50 0 JDAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCCC3)nn2C)C1 ZINC000064565465 569618894 /nfs/dbraw/zinc/61/88/94/569618894.db2.gz DCVIMCCSNGRJJU-LJQANCHMSA-N 1 0 472.634 1.702 50 0 JDAARO Cn1nc(C(=O)Nc2ccccc2)c2c1CCN(C(=O)CCC(=O)NCCCN1CC[NH+](C)CC1)C2 ZINC000064565637 569619232 /nfs/dbraw/zinc/61/92/32/569619232.db2.gz RANNHJCDSHUSNS-UHFFFAOYSA-N 1 0 495.628 1.091 50 0 JDAARO CC[NH+]1CCN(c2ccc(N3CCC[C@H](C(=O)NCc4ccc5c(c4)OCO5)C3)nn2)CC1 ZINC000033261549 569621876 /nfs/dbraw/zinc/62/18/76/569621876.db2.gz REZITQYLSZEBOL-IBGZPJMESA-N 1 0 452.559 1.880 50 0 JDAARO CC1CC[NH+](C[C@H](O)CN2CCN(Cc3nc(C(=O)NCc4ccccc4)co3)CC2)CC1 ZINC000034677086 569641809 /nfs/dbraw/zinc/64/18/09/569641809.db2.gz PTZFWMJFRRFJFV-QFIPXVFZSA-N 1 0 455.603 1.815 50 0 JDAARO CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2coc(CN3CC[NH+](C[C@@H](O)C(C)C)CC3)n2)C1 ZINC000034677675 569641878 /nfs/dbraw/zinc/64/18/78/569641878.db2.gz CHYRWRRLWUYIPO-PZJWPPBQSA-N 1 0 463.623 1.530 50 0 JDAARO CC(C)COC[C@H](O)CN1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCC4)CC3)co2)CC1 ZINC000034677822 569642102 /nfs/dbraw/zinc/64/21/02/569642102.db2.gz HOTYZTBIOQBCHH-JOCHJYFZSA-N 1 0 477.650 1.526 50 0 JDAARO CC(C)COC[C@@H](O)CN1CCN(Cc2nc(C(=O)N3CC[NH+](C4CCCC4)CC3)co2)CC1 ZINC000034677823 569642192 /nfs/dbraw/zinc/64/21/92/569642192.db2.gz HOTYZTBIOQBCHH-QFIPXVFZSA-N 1 0 477.650 1.526 50 0 JDAARO O=C(CN1CCN(Cc2ccc(F)cc2)C(=O)C1=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000064888565 569642371 /nfs/dbraw/zinc/64/23/71/569642371.db2.gz SJCZQJQAWOWURC-UHFFFAOYSA-N 1 0 452.530 1.777 50 0 JDAARO C[C@H](NC(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O)C(=O)NCC[NH+]1CCCCC1 ZINC000034678559 569642441 /nfs/dbraw/zinc/64/24/41/569642441.db2.gz DRGNOUGIJSGIIJ-SFHVURJKSA-N 1 0 484.576 1.789 50 0 JDAARO O=C(NCC[N@@H+]1CCc2ccccc2C1)C1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CO3)CC1 ZINC000064921439 569645561 /nfs/dbraw/zinc/64/55/61/569645561.db2.gz HPMOLLWEXKCNHC-UHFFFAOYSA-N 1 0 498.605 1.593 50 0 JDAARO CCn1c2ccccc2nc(N2CCC[C@H](C(=O)NCCCN3CC[NH+](CC)CC3)C2)c1=O ZINC000064926697 569646897 /nfs/dbraw/zinc/64/68/97/569646897.db2.gz BDZDJAKUQKHORC-FQEVSTJZSA-N 1 0 454.619 1.777 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CXBGOBGJHGGWIE-OZCANKJTSA-N 1 0 456.539 1.641 50 0 JDAARO CCOC(=O)C[C@]12C(=O)NCC[N@H+]1[C@H](c1ccccc1)[C@@H]1C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]12 ZINC000248121645 570074717 /nfs/dbraw/zinc/07/47/17/570074717.db2.gz SELFMECKQZVAPJ-BILGYAHESA-N 1 0 461.518 1.979 50 0 JDAARO CC[C@]12C=CC[N@@H+]3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@@H]32 ZINC000251974236 570079611 /nfs/dbraw/zinc/07/96/11/570079611.db2.gz CXBGOBGJHGGWIE-LLGHXGDHSA-N 1 0 456.539 1.641 50 0 JDAARO CC[NH+](CC)CCOC1CN(C(=O)[C@@H]2CN(S(=O)(=O)c3ccccc3Cl)CCO2)C1 ZINC000253430608 570098898 /nfs/dbraw/zinc/09/88/98/570098898.db2.gz XALUHAWIKCNQFN-SFHVURJKSA-N 1 0 459.996 1.299 50 0 JDAARO CC[C@H](O)C1CCN(C(=O)C[C@@]2(c3cccc(OC)c3)CC(=O)N(CC[NH+](C)C)C2=O)CC1 ZINC000299766862 570175303 /nfs/dbraw/zinc/17/53/03/570175303.db2.gz GLCRRGISABXGHA-OFVILXPXSA-N 1 0 459.587 1.653 50 0 JDAARO O=C(NCCC[NH+]1CCCC1)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc3c(c1)OCO3)c2=O ZINC000002952691 194178269 /nfs/dbraw/zinc/17/82/69/194178269.db2.gz UKMRCNMNUVDEMG-UHFFFAOYSA-N 1 0 450.495 1.683 50 0 JDAARO CCOC(=O)Cn1c2ccc(S(=O)(=O)N(CC[NH+](C)C)Cc3ccccc3)cc2oc1=O ZINC000003957705 194367190 /nfs/dbraw/zinc/36/71/90/194367190.db2.gz FHCFYCXWIWSWEX-UHFFFAOYSA-N 1 0 461.540 1.910 50 0 JDAARO COC(=O)C1=C(N)Oc2cc(C)n(CC[NH+](C)C)c(=O)c2[C@]12c1ccccc1N(C(C)C)C2=O ZINC000009742850 194936749 /nfs/dbraw/zinc/93/67/49/194936749.db2.gz NHLOHTWVWIVTMS-RUZDIDTESA-N 1 0 466.538 1.495 50 0 JDAARO Cn1c(CCC(=O)NCC2([NH+](C)C)CCCCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000012601255 195046566 /nfs/dbraw/zinc/04/65/66/195046566.db2.gz VGRPCDQGAZDBLI-UHFFFAOYSA-N 1 0 491.658 1.908 50 0 JDAARO CC[C@@H](C)c1ccc(S(=O)(=O)N2CCN(CC(=O)NC[C@H]3C[N@H+](CC(C)C)CCO3)CC2)cc1 ZINC000012601290 195046617 /nfs/dbraw/zinc/04/66/17/195046617.db2.gz SUNQFEAPQHSMLP-GGAORHGYSA-N 1 0 494.702 1.979 50 0 JDAARO CC(C)[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)Nc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000012613614 195054459 /nfs/dbraw/zinc/05/44/59/195054459.db2.gz RJUMJFLSGSHWPT-FQEVSTJZSA-N 1 0 456.572 1.535 50 0 JDAARO CN(C)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)Nc1ccc(N3CC[NH+](C)CC3)nc1)n2C ZINC000012614091 195054750 /nfs/dbraw/zinc/05/47/50/195054750.db2.gz MIJFXDHCSZGKPI-UHFFFAOYSA-N 1 0 485.614 1.542 50 0 JDAARO C[NH+]1CCN(c2ccc(Cl)cc2NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 ZINC000012639777 195070044 /nfs/dbraw/zinc/07/00/44/195070044.db2.gz SXZARQJZEAMRAK-OAHLLOKOSA-N 1 0 467.979 1.196 50 0 JDAARO O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012683883 195085296 /nfs/dbraw/zinc/08/52/96/195085296.db2.gz FDJRFBMRNADSFY-QFIPXVFZSA-N 1 0 484.622 1.690 50 0 JDAARO O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000012774267 195119679 /nfs/dbraw/zinc/11/96/79/195119679.db2.gz YXGSNCUXQWFWMC-RUZDIDTESA-N 1 0 478.593 1.751 50 0 JDAARO O=C(CCCC[C@H]1[C@@H]2NC(=O)N[C@@H]2CS1(=O)=O)N1CC[NH+](Cc2cccc3ccccc32)CC1 ZINC000012813632 195145741 /nfs/dbraw/zinc/14/57/41/195145741.db2.gz DOBGQYRFEJDNNU-AOHZBQACSA-N 1 0 484.622 1.891 50 0 JDAARO COc1ccccc1CNC(=O)[C@H](NC(=O)C1CCN(C(=O)[C@@H]([NH3+])CCSC)CC1)C(C)C ZINC000012867284 195162002 /nfs/dbraw/zinc/16/20/02/195162002.db2.gz LPMYZULMHBISPK-PZJWPPBQSA-N 1 0 478.659 1.771 50 0 biogenic JDAARO COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H]([NH3+])CCSC)CC2)cc1 ZINC000012874879 195165326 /nfs/dbraw/zinc/16/53/26/195165326.db2.gz PDZYFGNOSMRVJC-KXBFYZLASA-N 1 0 450.605 1.135 50 0 biogenic JDAARO COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@@H]([NH3+])CCSC)CC1)C(C)C ZINC000012877012 195166679 /nfs/dbraw/zinc/16/66/79/195166679.db2.gz LPMYZULMHBISPK-FPOVZHCZSA-N 1 0 478.659 1.771 50 0 biogenic JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@H](CCC(N)=O)[NH2+][C@]32c3cccc(Cl)c3NC2=O)cc1 ZINC000020610847 195184311 /nfs/dbraw/zinc/18/43/11/195184311.db2.gz VRQNZLXFCFAANY-NARGUJOISA-N 1 0 482.924 1.535 50 0 biogenic JDAARO CC(=O)N1CCOc2ccc(S(=O)(=O)NCCN3CC[NH+](Cc4ccccc4)CC3)cc21 ZINC000020902269 195241755 /nfs/dbraw/zinc/24/17/55/195241755.db2.gz UYICQEAETFKYOZ-UHFFFAOYSA-N 1 0 458.584 1.528 50 0 JDAARO C[NH+]1CCN(CCNC(=O)C2CCN(C(=O)c3cnn(-c4ccccc4)c3-n3cccc3)CC2)CC1 ZINC000020933663 195252136 /nfs/dbraw/zinc/25/21/36/195252136.db2.gz MFCZIIVQOVFZQF-UHFFFAOYSA-N 1 0 489.624 1.879 50 0 JDAARO CC[NH+](CC)CCCNC(=O)[C@@H]1Cc2cc(S(=O)(=O)N3CCCC3)ccc2N1C(C)=O ZINC000021022069 195267975 /nfs/dbraw/zinc/26/79/75/195267975.db2.gz CELYRKLWJKCSRF-NRFANRHFSA-N 1 0 450.605 1.597 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc2c(c1)C[C@@H](C(=O)NCCC[NH+](CC)CC)N2C(C)=O ZINC000021023565 195268534 /nfs/dbraw/zinc/26/85/34/195268534.db2.gz PVSFVZWZUJJRSL-NRFANRHFSA-N 1 0 452.621 1.843 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCCC[NH+]3CCCC3)nn2C[C@]1(C)C(=O)NC1CCCCCC1 ZINC000021530888 195309155 /nfs/dbraw/zinc/30/91/55/195309155.db2.gz SNACQUDNAYEWNZ-XMMPIXPASA-N 1 0 458.607 1.782 50 0 JDAARO C[NH+]1CCN(CCCNC(=O)CN2c3cc(C(=O)N4CCCC4)ccc3N3CCCC[C@H]3C2=O)CC1 ZINC000021942347 195339557 /nfs/dbraw/zinc/33/95/57/195339557.db2.gz YZNGRYXXCKUTKG-QHCPKHFHSA-N 1 0 496.656 1.382 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)CN2c3cc(C(=O)N4CCCC4)ccc3N3CCCC[C@H]3C2=O)CC1 ZINC000021942353 195339580 /nfs/dbraw/zinc/33/95/80/195339580.db2.gz VIYFONUENRTMPZ-QHCPKHFHSA-N 1 0 496.656 1.382 50 0 JDAARO Cn1c2ccccc2n(CC(=O)NCCC[N@@H+](Cc2cccs2)C[C@@H]2CCCO2)c(=O)c1=O ZINC000021943829 195340025 /nfs/dbraw/zinc/34/00/25/195340025.db2.gz GSEIMRFLFYDBQJ-SFHVURJKSA-N 1 0 470.595 1.949 50 0 JDAARO Cn1c2ccccc2n(CC(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3)CC2)c(=O)c1=O ZINC000021943734 195340067 /nfs/dbraw/zinc/34/00/67/195340067.db2.gz JMSZLFZQTKRVGT-UHFFFAOYSA-N 1 0 469.973 1.682 50 0 JDAARO CCn1c2ccccc2n(CC(=O)NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)c(=O)c1=O ZINC000021944060 195340080 /nfs/dbraw/zinc/34/00/80/195340080.db2.gz UPGHXVPZJVYODN-UHFFFAOYSA-N 1 0 467.545 1.651 50 0 JDAARO Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3cccnc3N3CC[NH+](C)CC3)CC2)cc1 ZINC000058014582 195362473 /nfs/dbraw/zinc/36/24/73/195362473.db2.gz WFFOUWQMRRFHCF-UHFFFAOYSA-N 1 0 471.627 1.859 50 0 JDAARO CC[NH+](CC)CCNC(=O)C(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1 ZINC000058133800 195365325 /nfs/dbraw/zinc/36/53/25/195365325.db2.gz RPYKHIPWOARPOF-QHCPKHFHSA-N 1 0 452.603 1.519 50 0 JDAARO CCn1c(=O)[nH]c2cc(C(=O)Nc3ccc(CC[NH+]4CCC(C(N)=O)CC4)cc3)ccc2c1=O ZINC000058192255 195372949 /nfs/dbraw/zinc/37/29/49/195372949.db2.gz NVGJEGCTNZSVFF-UHFFFAOYSA-N 1 0 463.538 1.702 50 0 JDAARO COc1ccc(C(=O)NC[C@]2([NH+](C)C)CCC[C@@H](C)C2)cc1S(=O)(=O)N1CCOCC1 ZINC000058201577 195373183 /nfs/dbraw/zinc/37/31/83/195373183.db2.gz XXUWSYJGGKMUNQ-VGSWGCGISA-N 1 0 453.605 1.956 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)CCCN2c3cc(-c4cccn4C)nn3CCC2=O)CC1 ZINC000021644869 195319602 /nfs/dbraw/zinc/31/96/02/195319602.db2.gz FBFONPYHJHCAAD-UHFFFAOYSA-N 1 0 469.634 1.939 50 0 JDAARO Cn1nc(C(=O)N2CCCC2)c2c1CCN(C(=O)CCC(=O)NCC[N@H+](C)C1CCCCC1)C2 ZINC000064565476 195441226 /nfs/dbraw/zinc/44/12/26/195441226.db2.gz KDNGQOLBKVDRCA-UHFFFAOYSA-N 1 0 472.634 1.702 50 0 JDAARO CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C(=O)NC(C)C)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033767 519731853 /nfs/dbraw/zinc/73/18/53/519731853.db2.gz GKCCLWMMYYQNFV-UHFFFAOYSA-N 1 0 459.572 1.994 50 0 JDAARO CC(C)OCCCN(CC(=O)N1CC[NH2+]CC1)S(=O)(=O)c1ccc(Br)cc1 ZINC000045974636 519762165 /nfs/dbraw/zinc/76/21/65/519762165.db2.gz PVNIOIVWUDYZHH-UHFFFAOYSA-N 1 0 462.410 1.687 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)C2CCN(c3nc4cccnc4n(CC)c3=O)CC2)CC1 ZINC000033258976 519857636 /nfs/dbraw/zinc/85/76/36/519857636.db2.gz GCSQRZKHMNZBHX-UHFFFAOYSA-N 1 0 469.634 1.562 50 0 JDAARO CCCNC(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccc(NC(C)=O)cc2)c1 ZINC000033034190 519898990 /nfs/dbraw/zinc/89/89/90/519898990.db2.gz NIQHUISUGUSTAU-UHFFFAOYSA-N 1 0 459.572 1.995 50 0 JDAARO CCCC[N@H+](C)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000008603725 520405727 /nfs/dbraw/zinc/40/57/27/520405727.db2.gz XOOMFNKBMNTCKI-MRXNPFEDSA-N 1 0 452.577 1.380 50 0 JDAARO CC[NH+](CC)CCCNC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NCc1ccccc1)N(C)C2=O ZINC000021876046 520618985 /nfs/dbraw/zinc/61/89/85/520618985.db2.gz GGKOTFSAQXLLNE-DEOSSOPVSA-N 1 0 454.575 1.506 50 0 JDAARO CC[NH+](CC)CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000008813025 520670172 /nfs/dbraw/zinc/67/01/72/520670172.db2.gz VVVQTSHDYQGGQA-UHFFFAOYSA-N 1 0 468.645 1.758 50 0 JDAARO CCn1cc(C(=O)NCC[NH+](CC)CC)c(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc21 ZINC000008596554 520684091 /nfs/dbraw/zinc/68/40/91/520684091.db2.gz BDQDLQJCNOQBCG-UHFFFAOYSA-N 1 0 464.588 1.114 50 0 JDAARO CC[NH+](CC)CCNC(=O)c1cn(C)nc1S(=O)(=O)N1CCN(c2cc(Cl)ccc2C)CC1 ZINC000033310066 520684362 /nfs/dbraw/zinc/68/43/62/520684362.db2.gz OKGFCKCZTUBWQY-UHFFFAOYSA-N 1 0 497.065 1.964 50 0 JDAARO CCC[C@H](C)[NH+]1CCN(C(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1 ZINC000021653011 521038245 /nfs/dbraw/zinc/03/82/45/521038245.db2.gz TYJAAUTUOAPNHD-AWEZNQCLSA-N 1 0 472.995 1.624 50 0 JDAARO CCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)NCCOC)c2)cc1 ZINC000033121173 521217358 /nfs/dbraw/zinc/21/73/58/521217358.db2.gz ZAOIOMMMOPKBJD-UHFFFAOYSA-N 1 0 489.598 1.622 50 0 JDAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)CC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1 ZINC000065085659 521635068 /nfs/dbraw/zinc/63/50/68/521635068.db2.gz RGAWMFQKKKHUHF-OAQYLSRUSA-N 1 0 476.643 1.987 50 0 JDAARO CC[N@@H+]1CCC[C@H]1CN(CCS(=O)(=O)N1CCNCC1)C(=O)CCc1ccc(OC)cc1 ZINC000046140969 521653436 /nfs/dbraw/zinc/65/34/36/521653436.db2.gz IMTATSDEPGLPDU-NRFANRHFSA-N 1 0 466.648 1.176 50 0 JDAARO CCN1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c(NS(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000033032946 521669574 /nfs/dbraw/zinc/66/95/74/521669574.db2.gz IJFGBIDZMACRSB-UHFFFAOYSA-N 1 0 475.590 1.814 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)[C@H]2CCCN(c3nn4c(nc5c(c4=O)CCCC5)s3)C2)CC1 ZINC000021664021 521680760 /nfs/dbraw/zinc/68/07/60/521680760.db2.gz AECKSHSLSFXGAT-SFHVURJKSA-N 1 0 487.674 1.390 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)Cn2c3ccccc3n(Cc3ccc(Cl)cc3)c(=O)c2=O)CC1 ZINC000033068601 521682979 /nfs/dbraw/zinc/68/29/79/521682979.db2.gz VYRHPZIRNNKMSR-UHFFFAOYSA-N 1 0 484.000 1.619 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)[C@@H](C)n2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)CC1 ZINC000064971268 521683024 /nfs/dbraw/zinc/68/30/24/521683024.db2.gz NPAFOIPWXGSUJF-LJQANCHMSA-N 1 0 451.575 1.514 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)c2cccc(-c3ccc(S(=O)(=O)N4CCOCC4)s3)c2)CC1 ZINC000064999980 521683977 /nfs/dbraw/zinc/68/39/77/521683977.db2.gz STFKTLNIDAREOE-UHFFFAOYSA-N 1 0 492.667 1.803 50 0 JDAARO COC(=O)c1c(OCC[NH+]2CCCCC2)cc(=O)n2c1CCN(C(=O)c1cc(C)n(C)n1)CC2 ZINC000014879783 521776481 /nfs/dbraw/zinc/77/64/81/521776481.db2.gz HJSPHIKVAXLOJN-UHFFFAOYSA-N 1 0 471.558 1.240 50 0 JDAARO C[NH+](C)CCNC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccc(F)cc2)c1=O ZINC000036088146 521789160 /nfs/dbraw/zinc/78/91/60/521789160.db2.gz OXZBYTLVVGVVJR-UHFFFAOYSA-N 1 0 479.434 1.892 50 0 JDAARO CC[C@@H](C(=O)NCCN1CC[NH+](CC)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971064 521841952 /nfs/dbraw/zinc/84/19/52/521841952.db2.gz KTVZVZPVYKTWRU-NRFANRHFSA-N 1 0 465.602 1.904 50 0 JDAARO COC(=O)c1ccc(C[NH+]2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)cc1 ZINC000014743724 522006084 /nfs/dbraw/zinc/00/60/84/522006084.db2.gz ZOZJTMYZNKOEBR-UHFFFAOYSA-N 1 0 478.549 1.800 50 0 JDAARO COCc1ccc(C(=O)NCc2nnc3n2CC[N@@H+](Cc2cccc(OCCO)c2)CC3)o1 ZINC000014994239 522960900 /nfs/dbraw/zinc/96/09/00/522960900.db2.gz LXYQUNGMUIAFJP-UHFFFAOYSA-N 1 0 455.515 1.377 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCCC[NH+]3CCCCCC3)n2)nn(-c2ccc(F)cc2)c1=O ZINC000045946046 523097027 /nfs/dbraw/zinc/09/70/27/523097027.db2.gz YDYKSGAUQXGIMH-UHFFFAOYSA-N 1 0 485.520 1.599 50 0 JDAARO CCn1c(=O)c(-c2noc(C(=O)NCC[N@@H+]3CCCC[C@H]3C)n2)nn(-c2ccc(F)cc2)c1=O ZINC000045946008 523099618 /nfs/dbraw/zinc/09/96/18/523099618.db2.gz KOYWVJCYKFPRMK-CQSZACIVSA-N 1 0 471.493 1.207 50 0 JDAARO CCn1c2ccccc2n(CC(=O)NCCCN2CC[NH+](Cc3ccccc3)CC2)c(=O)c1=O ZINC000033068492 523280903 /nfs/dbraw/zinc/28/09/03/523280903.db2.gz KTWNNKUZSPZHEY-UHFFFAOYSA-N 1 0 463.582 1.507 50 0 JDAARO COc1ccc(C(=O)N(CCC[NH+]2CCCCC2)CCS(=O)(=O)N2CCNCC2)cc1 ZINC000046141041 523612233 /nfs/dbraw/zinc/61/22/33/523612233.db2.gz KFFBVEVYLGYNCR-UHFFFAOYSA-N 1 0 452.621 1.248 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCCC[N@@H+]3CCc4ccccc4C3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021874412 523727753 /nfs/dbraw/zinc/72/77/53/523727753.db2.gz NACYSNABTZYOLR-HHHXNRCGSA-N 1 0 492.624 1.964 50 0 JDAARO CN1C(=O)c2cc(C(=O)N3CC[NH+](C4CCCCC4)CC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000033249910 523728696 /nfs/dbraw/zinc/72/86/96/523728696.db2.gz YSDVKCSYVKTOKY-VWLOTQADSA-N 1 0 470.618 1.877 50 0 JDAARO CN1C(=O)c2cc(C(=O)NCC[NH+]3CCCC3)nn2C[C@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000021876767 523729527 /nfs/dbraw/zinc/72/95/27/523729527.db2.gz ASHWSEBAYDPGLE-HSZRJFAPSA-N 1 0 456.522 1.009 50 0 JDAARO CC[C@@]12C=CC[N@@H+]3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000013783878 523747810 /nfs/dbraw/zinc/74/78/10/523747810.db2.gz CXBGOBGJHGGWIE-GYYXJGOXSA-N 1 0 456.539 1.641 50 0 biogenic JDAARO C[NH+]1CCC(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(-c5cc[nH]n5)o4)C3)CC2)CC1 ZINC000033262304 523770953 /nfs/dbraw/zinc/77/09/53/523770953.db2.gz NWZQXDMYFZYMFL-SFHVURJKSA-N 1 0 490.630 1.309 50 0 JDAARO C[NH+]1CCN(CCNC(=O)CN2c3ccccc3N(C(=O)Nc3ccccc3)CC2=O)CC1 ZINC000064971405 523902285 /nfs/dbraw/zinc/90/22/85/523902285.db2.gz RPGBWXGXWGUXLB-UHFFFAOYSA-N 1 0 450.543 1.435 50 0 JDAARO C[NH+]1CCN(CCNC(=O)c2ccc(CN3c4ccccc4C(=O)N4CCC[C@@H]4C3=O)cc2)CC1 ZINC000035459256 523902756 /nfs/dbraw/zinc/90/27/56/523902756.db2.gz ZWANTSQAFUZIHA-XMMPIXPASA-N 1 0 475.593 1.815 50 0 JDAARO COc1ccc(C[N@@H+]2C[C@@H](CN3CCOCC3)C[C@@H](C(=O)NC[C@H]3CCCO3)C2)cc1OC ZINC000014744604 524042185 /nfs/dbraw/zinc/04/21/85/524042185.db2.gz DVQKVQTWLVRJFW-YPAWHYETSA-N 1 0 461.603 1.769 50 0 JDAARO CNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2cc(C)c(C)cc2C)c1 ZINC000033033603 524070577 /nfs/dbraw/zinc/07/05/77/524070577.db2.gz AOEWAXKQXATIGD-UHFFFAOYSA-N 1 0 487.626 1.640 50 0 JDAARO CNC(=O)CN(C)C(=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2C)c1 ZINC000033033528 524070806 /nfs/dbraw/zinc/07/08/06/524070806.db2.gz UOSGYMSBVYHQOA-UHFFFAOYSA-N 1 0 459.572 1.023 50 0 JDAARO Cc1ccc(C)c(C[NH+]2CCC(CNC(=O)C3CCN(c4cc(=O)n(C)c(=O)n4C)CC3)CC2)c1 ZINC000033124383 524100152 /nfs/dbraw/zinc/10/01/52/524100152.db2.gz DBUNJDBELSUTAB-UHFFFAOYSA-N 1 0 481.641 1.946 50 0 JDAARO C[C@@H]1CCCC[N@@H+]1CCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccc(Cl)cc1 ZINC000046141062 524108652 /nfs/dbraw/zinc/10/86/52/524108652.db2.gz IXJFGEXWQJDDDH-GOSISDBHSA-N 1 0 457.040 1.892 50 0 JDAARO Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)Cn3c4ccccc4n(C)c(=O)c3=O)CC2)c1 ZINC000033068455 524125476 /nfs/dbraw/zinc/12/54/76/524125476.db2.gz QPDCJJMWLQXWJA-UHFFFAOYSA-N 1 0 463.582 1.646 50 0 JDAARO Cc1cccc(-c2nnc3ccc(N4CCC(C(=O)NCCN5CC[NH+](C)CC5)CC4)nn32)c1 ZINC000033260248 524128753 /nfs/dbraw/zinc/12/87/53/524128753.db2.gz RPAZKBVBKUEWAB-UHFFFAOYSA-N 1 0 462.602 1.680 50 0 JDAARO C[C@@H]1CCC[N@H+](CCCNC(=O)c2nnc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)o2)C1 ZINC000033292394 524222836 /nfs/dbraw/zinc/22/28/36/524222836.db2.gz FJYXCOBLKXRWIK-QGZVFWFLSA-N 1 0 477.587 1.609 50 0 JDAARO Cc1cc(C)c(S(=O)(=O)N(CCCN2CCCC2=O)CC(=O)N2CC[NH2+]CC2)c(C)c1 ZINC000035503342 524314595 /nfs/dbraw/zinc/31/45/95/524314595.db2.gz DDIUCVKYRYESMZ-UHFFFAOYSA-N 1 0 450.605 1.047 50 0 JDAARO Cc1ccc(C[NH+]2CCC(CNC(=O)[C@@H]3CCCN(c4cc(=O)n(C)c(=O)n4C)C3)CC2)cc1 ZINC000035455517 524438563 /nfs/dbraw/zinc/43/85/63/524438563.db2.gz SBXVVFHAUYZDJL-JOCHJYFZSA-N 1 0 467.614 1.637 50 0 JDAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@]21c2ccc(Cl)c(C)c2NC1=O ZINC000020518812 524444831 /nfs/dbraw/zinc/44/48/31/524444831.db2.gz TZIYRSKDYRAYQK-LZISPXOZSA-N 1 0 496.951 1.843 50 0 JDAARO COc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@H](C(=O)NCC[NH+]4CCCC4)C3)s2)cc1 ZINC000033263521 524657002 /nfs/dbraw/zinc/65/70/02/524657002.db2.gz RXQHBLBGNZZQFE-INIZCTEOSA-N 1 0 486.598 1.863 50 0 JDAARO COc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCN(C)CC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033032975 525076764 /nfs/dbraw/zinc/07/67/64/525076764.db2.gz UFJZLZZHSWALAY-UHFFFAOYSA-N 1 0 473.599 1.293 50 0 JDAARO COc1ccc(S(=O)(=O)Nc2cc(C(=O)NC[C@H]3CCCO3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033668 525078531 /nfs/dbraw/zinc/07/85/31/525078531.db2.gz MYOVBUCTYGYNTL-LJQANCHMSA-N 1 0 474.583 1.814 50 0 JDAARO COc1ccc([C@@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)N2CC[NH+](C)CC2)cc1 ZINC000022795273 525179198 /nfs/dbraw/zinc/17/91/98/525179198.db2.gz XTNGWZUWARGXGB-HXUWFJFHSA-N 1 0 454.527 1.145 50 0 JDAARO CS(=O)(=O)Nc1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)ccc1N1CC[NH2+]CC1 ZINC000033264019 525214244 /nfs/dbraw/zinc/21/42/44/525214244.db2.gz VVWDLGFFUIUABW-UHFFFAOYSA-N 1 0 475.590 1.565 50 0 JDAARO Cc1ccccc1S(=O)(=O)Nc1cc(C(=O)NCCCN2CCCC2=O)ccc1N1CC[NH2+]CC1 ZINC000033033752 525333096 /nfs/dbraw/zinc/33/30/96/525333096.db2.gz UJBZUGMQQRQDMW-UHFFFAOYSA-N 1 0 499.637 1.948 50 0 JDAARO Cc1c(C(=O)N2CCN(C(=O)c3ccco3)CC2)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000064957317 525581515 /nfs/dbraw/zinc/58/15/15/525581515.db2.gz SXZYJQSTHHQRNB-UHFFFAOYSA-N 1 0 454.556 1.943 50 0 JDAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N(C)CC(=O)N3CCCC3)ccc2N2CC[NH2+]CC2)cc1 ZINC000033033186 525592382 /nfs/dbraw/zinc/59/23/82/525592382.db2.gz QTCFMJIHCISWDB-UHFFFAOYSA-N 1 0 499.637 1.900 50 0 JDAARO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)N3CCN(C)CC3)ccc2N2CC[NH2+]CC2)cc1C ZINC000033033340 525592612 /nfs/dbraw/zinc/59/26/12/525592612.db2.gz ZMXMCPHRZVBBHO-UHFFFAOYSA-N 1 0 471.627 1.901 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCC[NH+]3CCCC3)C1)OCC(=O)N2 ZINC000035378953 525614247 /nfs/dbraw/zinc/61/42/47/525614247.db2.gz PGCINHVHPADEDI-QGZVFWFLSA-N 1 0 464.588 1.329 50 0 JDAARO COc1cccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)c(C(=O)NC[C@@H]3CCCO3)c2)c1 ZINC000033121323 526244493 /nfs/dbraw/zinc/24/44/93/526244493.db2.gz RKZILKYJWPFDMM-IBGZPJMESA-N 1 0 474.583 1.814 50 0 JDAARO O=C(c1ccc(Br)cc1)N(CC[NH+]1CCCCC1)CCS(=O)(=O)N1CCNCC1 ZINC000046141071 526661247 /nfs/dbraw/zinc/66/12/47/526661247.db2.gz YYRPVWQSJXTHJW-UHFFFAOYSA-N 1 0 487.464 1.612 50 0 JDAARO Cn1c(=O)c(C(=O)NCCCN2CC[NH+](C3CCCCC3)CC2)nn(-c2ccc(Cl)cc2)c1=O ZINC000064966911 527022829 /nfs/dbraw/zinc/02/28/29/527022829.db2.gz MVZFCGJFAHRWID-UHFFFAOYSA-N 1 0 489.020 1.655 50 0 JDAARO Cn1c(=O)cc(N2CCC(C(=O)NCC3CC[NH+](Cc4cccc(F)c4)CC3)CC2)n(C)c1=O ZINC000033124391 527028251 /nfs/dbraw/zinc/02/82/51/527028251.db2.gz PIWWOAROOXABSL-UHFFFAOYSA-N 1 0 471.577 1.468 50 0 JDAARO O=C(Cc1ccc(F)cc1)NCCc1nnc2n1CC[N@@H+](Cc1ccc(OCCO)cc1)CC2 ZINC000012281127 527229885 /nfs/dbraw/zinc/22/98/85/527229885.db2.gz JBKAVOLWVMMPPF-UHFFFAOYSA-N 1 0 467.545 1.748 50 0 JDAARO Cn1cc(S(=O)(=O)N2CCCC2)cc1C(=O)NCCCN1CC[NH+](C2CCCCC2)CC1 ZINC000020487852 527282844 /nfs/dbraw/zinc/28/28/44/527282844.db2.gz OUIKAZLRMBHVAJ-UHFFFAOYSA-N 1 0 465.664 1.880 50 0 JDAARO Cn1nc(C(=O)N2CCCCC2)c2c1CCN(C(=O)CCC(=O)NCC[NH+]1CCCCC1)C2 ZINC000035457756 527541048 /nfs/dbraw/zinc/54/10/48/527541048.db2.gz CKFFHOJPOWXXHL-UHFFFAOYSA-N 1 0 458.607 1.313 50 0 JDAARO O=C(NCCC[NH+]1CCCC1)c1cc(S(=O)(=O)NCCCN2CCCC2=O)ccc1Cl ZINC000014170477 527661860 /nfs/dbraw/zinc/66/18/60/527661860.db2.gz XYBIEQZIMHJXRV-UHFFFAOYSA-N 1 0 471.023 1.847 50 0 JDAARO O=C(NCCCN1CCCC1=O)c1ccc(N2CC[NH2+]CC2)c(NS(=O)(=O)c2ccccc2)c1 ZINC000033033745 527663006 /nfs/dbraw/zinc/66/30/06/527663006.db2.gz VXHWBBWBQLLLOM-UHFFFAOYSA-N 1 0 485.610 1.639 50 0 JDAARO O=C(NCCC[NH+]1CCCCCC1)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008662046 527665717 /nfs/dbraw/zinc/66/57/17/527665717.db2.gz STNCCTYERPAVBB-UHFFFAOYSA-N 1 0 476.599 1.545 50 0 JDAARO O=C(NCCCN1CC[NH+](C2CCCCC2)CC1)[C@@H]1CCCN(S(=O)(=O)N2CCCCC2)C1 ZINC000020511827 527666546 /nfs/dbraw/zinc/66/65/46/527666546.db2.gz LMVLCKVFXREUAP-JOCHJYFZSA-N 1 0 483.723 1.886 50 0 JDAARO NS(=O)(=O)c1ccc(CC[NH2+][C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1 ZINC000006065963 554501345 /nfs/dbraw/zinc/50/13/45/554501345.db2.gz HNWTTZMCDHWPOV-MRXNPFEDSA-N 1 0 499.330 1.403 50 0 JDAARO CCOC(=O)Cn1c2ccc(S(=O)(=O)N3CCC([NH+]4CCCCC4)CC3)cc2oc1=O ZINC000006577289 554552702 /nfs/dbraw/zinc/55/27/02/554552702.db2.gz OAFJVAIMXRJEGW-UHFFFAOYSA-N 1 0 451.545 1.797 50 0 JDAARO O=C(NCC[NH+]1CCC(Cc2ccccc2)CC1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 ZINC000006577541 554552961 /nfs/dbraw/zinc/55/29/61/554552961.db2.gz ZYEOBXKMCWEGRO-OAQYLSRUSA-N 1 0 459.616 1.881 50 0 aggregator JDAARO COc1cc(OC)cc(C(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)c1 ZINC000008764807 554665354 /nfs/dbraw/zinc/66/53/54/554665354.db2.gz BBIPBJDAKZJPCP-FQEVSTJZSA-N 1 0 487.626 1.942 50 0 biogenic JDAARO CCn1c(SCC(=O)N2c3ccc(C)cc3[C@@H]3C[N@@H+](C)CC[C@@H]32)nc2c1c(=O)n(C)c(=O)n2C ZINC000008779832 554677267 /nfs/dbraw/zinc/67/72/67/554677267.db2.gz APLKBJAQBJRJIP-WMZOPIPTSA-N 1 0 482.610 1.689 50 0 JDAARO CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@H](O)C[NH2+]C(CO)(CO)CO)cc21 ZINC000008934974 554829599 /nfs/dbraw/zinc/82/95/99/554829599.db2.gz MMZBWNTWESTRDG-HXUWFJFHSA-N 1 0 486.565 1.220 50 0 JDAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc3ccccc3c2)CC1 ZINC000009088994 554890224 /nfs/dbraw/zinc/89/02/24/554890224.db2.gz RKCCHEKUKKOBIS-LJQANCHMSA-N 1 0 478.553 1.158 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc(N2CC[NH+](CC)CC2)c(NC(=O)c2ccc(=O)n(C)n2)c1 ZINC000009127149 554921874 /nfs/dbraw/zinc/92/18/74/554921874.db2.gz TZLMSDOFJZEGKD-UHFFFAOYSA-N 1 0 476.603 1.205 50 0 JDAARO CCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CC[N@H+](Cc3ccccc3)C1)c(=O)n2Cc1ccccc1 ZINC000009313910 555089426 /nfs/dbraw/zinc/08/94/26/555089426.db2.gz LXUNEVUPUAYQOK-QFIPXVFZSA-N 1 0 486.576 1.819 50 0 JDAARO C[C@H](NC(=O)C1CCN(C(=O)[C@@H]([NH3+])Cc2ccccc2)CC1)C(=O)NCc1ccc(F)cc1 ZINC000009316182 555091375 /nfs/dbraw/zinc/09/13/75/555091375.db2.gz CBGUBIGCMQJKFA-JTSKRJEESA-N 1 0 454.546 1.755 50 0 biogenic JDAARO CSCC[C@H]([NH3+])C(=O)N1CCC(C(=O)N[C@H](C(=O)NCc2ccccc2F)C(C)C)CC1 ZINC000009318040 555093053 /nfs/dbraw/zinc/09/30/53/555093053.db2.gz NQYBAQKNRIOTBU-PMACEKPBSA-N 1 0 466.623 1.902 50 0 biogenic JDAARO CCOc1ccc(C(=O)NCCC(=O)N2CCC3(CC2)[NH2+]CCc2nc[nH]c23)cc1OCC ZINC000009409964 555175685 /nfs/dbraw/zinc/17/56/85/555175685.db2.gz OKJPQIVCUWRDIA-UHFFFAOYSA-N 1 0 455.559 1.991 50 0 JDAARO C[NH+]1CCN(c2ccc(NC(=O)c3cc(S(=O)(=O)N4CCOCC4)ccc3F)cc2)CC1 ZINC000009469882 555253106 /nfs/dbraw/zinc/25/31/06/555253106.db2.gz CPSGNUQKLGEKLW-UHFFFAOYSA-N 1 0 462.547 1.851 50 0 JDAARO NS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)NCc2ccccc2C[NH+]2CCCC2)c1 ZINC000009514559 555305272 /nfs/dbraw/zinc/30/52/72/555305272.db2.gz UFVOODIZVZGHBT-UHFFFAOYSA-N 1 0 458.584 1.696 50 0 JDAARO C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCC[NH+](C)C ZINC000009547856 555344344 /nfs/dbraw/zinc/34/43/44/555344344.db2.gz XDFGXKITMJUIPF-GTPINHCMSA-N 1 0 456.584 1.093 50 0 JDAARO Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@@H]3CC[N@H+](Cc4ccccc4)C3)CC2)cc1 ZINC000013163419 555361242 /nfs/dbraw/zinc/36/12/42/555361242.db2.gz WOIBIZCTVKIGHG-HSZRJFAPSA-N 1 0 498.649 1.999 50 0 JDAARO NC(=O)C1([NH+]2CCCCC2)CCN(C(=O)CCCCCn2c(=O)[nH]c3ccccc3c2=O)CC1 ZINC000009589584 555402972 /nfs/dbraw/zinc/40/29/72/555402972.db2.gz GXTNAHCIKXSYPB-UHFFFAOYSA-N 1 0 469.586 1.583 50 0 JDAARO C[NH+](C)CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 ZINC000009715421 555447456 /nfs/dbraw/zinc/44/74/56/555447456.db2.gz RLVLWWQZDKQYGT-NRFANRHFSA-N 1 0 485.560 1.212 50 0 JDAARO C[NH+](C)CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 ZINC000009715515 555447496 /nfs/dbraw/zinc/44/74/96/555447496.db2.gz PBDRQCTVDNXHAQ-NRFANRHFSA-N 1 0 485.560 1.212 50 0 JDAARO C[NH+](C)CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 ZINC000009715519 555447545 /nfs/dbraw/zinc/44/75/45/555447545.db2.gz PBDRQCTVDNXHAQ-OAQYLSRUSA-N 1 0 485.560 1.212 50 0 JDAARO CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@]21c2cc(Br)ccc2NC1=O ZINC000013573326 555511837 /nfs/dbraw/zinc/51/18/37/555511837.db2.gz VEPWKNYQCGCHHZ-ZCQATVAHSA-N 1 0 463.332 1.234 50 0 JDAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)cc1)[NH2+][C@@]21C(=O)Nc2c1cccc2Cl ZINC000013575291 555513939 /nfs/dbraw/zinc/51/39/39/555513939.db2.gz DOFYAHSTBWILHC-PRHHBONVSA-N 1 0 455.898 1.655 50 0 JDAARO CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)C[NH2+]C(CO)(CO)CO)cc21 ZINC000009805228 555516886 /nfs/dbraw/zinc/51/68/86/555516886.db2.gz JRTBBEJZMJSDQI-FQEVSTJZSA-N 1 0 486.565 1.469 50 0 JDAARO CCOC(=O)C1=C(O)NC(N2CCN(Cc3ccc4c(c3)OCO4)CC2)=[NH+][C@@H]1c1ccccc1 ZINC000019899531 555535118 /nfs/dbraw/zinc/53/51/18/555535118.db2.gz ZITHJOUPPHLFMP-FCHUYYIVSA-N 1 0 464.522 1.939 50 0 JDAARO COC(=O)c1cc(NC(=S)N2CCC(C(N)=O)([NH+]3CCCCC3)CC2)cc(C(=O)OC)c1 ZINC000009846588 555546122 /nfs/dbraw/zinc/54/61/22/555546122.db2.gz HWXSUMKTBVAMNO-UHFFFAOYSA-N 1 0 462.572 1.762 50 0 JDAARO Cn1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)NCC[NH+]4CCCCCC4)C3)cc2oc1=O ZINC000009856359 555556943 /nfs/dbraw/zinc/55/69/43/555556943.db2.gz NSRTVDPOPBNHQT-QGZVFWFLSA-N 1 0 464.588 1.524 50 0 JDAARO COc1cccc(-c2cn3c(nc4c3c(=O)n(C)c(=O)n4C)n2CCC[NH+]2CCOCC2)c1 ZINC000019948192 555564536 /nfs/dbraw/zinc/56/45/36/555564536.db2.gz SSQYBSKMEMOIDU-UHFFFAOYSA-N 1 0 452.515 1.084 50 0 JDAARO CC1CCN(S(=O)(=O)c2ccc3c(c2)N(CC(=O)NC(=O)C2CC[NH2+]CC2)C(=O)CS3)CC1 ZINC000009969887 555566962 /nfs/dbraw/zinc/56/69/62/555566962.db2.gz XJIUWEWBCSNPGN-UHFFFAOYSA-N 1 0 494.639 1.188 50 0 JDAARO Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000010049405 555607094 /nfs/dbraw/zinc/60/70/94/555607094.db2.gz YCSINZMFGQHZNW-UHFFFAOYSA-N 1 0 453.522 1.644 50 0 JDAARO Cc1c(C)n2c3c(nc2n1CCC[NH+]1CCN(c2ccccc2F)CC1)n(C)c(=O)n(C)c3=O ZINC000010049466 555607380 /nfs/dbraw/zinc/60/73/80/555607380.db2.gz FTUBFULBVQGCTQ-UHFFFAOYSA-N 1 0 467.549 1.655 50 0 JDAARO Cn1c2nc3n(cc(-c4ccc(Cl)cc4)n3CCC[NH+]3CCOCC3)c2c(=O)n(C)c1=O ZINC000020080766 555629410 /nfs/dbraw/zinc/62/94/10/555629410.db2.gz COVBOEYSKYIGCO-UHFFFAOYSA-N 1 0 456.934 1.729 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)CC1 ZINC000020103906 555635961 /nfs/dbraw/zinc/63/59/61/555635961.db2.gz UJFOZFIURDKIMI-UHFFFAOYSA-N 1 0 476.647 1.115 50 0 JDAARO CCn1c(N2CC[NH+](C[C@H](O)c3c(C)n(C)c4ccc(OC)cc43)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000020111653 555648559 /nfs/dbraw/zinc/64/85/59/555648559.db2.gz AZAJMHAWLXYBSO-IBGZPJMESA-N 1 0 495.584 1.108 50 0 biogenic JDAARO Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000010233906 555658856 /nfs/dbraw/zinc/65/88/56/555658856.db2.gz MMNFQZWJDIUYEU-UHFFFAOYSA-N 1 0 455.950 1.768 50 0 JDAARO Cn1c2nc(CN3CC[NH+](Cc4ccccc4)CC3)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O ZINC000020235215 555727388 /nfs/dbraw/zinc/72/73/88/555727388.db2.gz QIZIDAHUHPZMAM-UHFFFAOYSA-N 1 0 476.556 1.939 50 0 JDAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)Cn2ncc(Br)c(Br)c2=O)C1 ZINC000014189275 555728276 /nfs/dbraw/zinc/72/82/76/555728276.db2.gz WZNBXWSMCDKEHF-LLVKDONJSA-N 1 0 466.174 1.241 50 0 JDAARO COc1cccc(-c2nc(CS(=O)(=O)CC(=O)NCCCN3CC[NH+](C)CC3)c(C)o2)c1 ZINC000020241998 555738322 /nfs/dbraw/zinc/73/83/22/555738322.db2.gz CRWNSLYFBXNDBC-UHFFFAOYSA-N 1 0 464.588 1.327 50 0 JDAARO C[C@H](NC(=O)C(=O)NCC[NH+](C)C)[C@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 ZINC000020288536 555758020 /nfs/dbraw/zinc/75/80/20/555758020.db2.gz FZYDLALXAADWPS-SIKLNZKXSA-N 1 0 457.644 1.790 50 0 JDAARO C[C@H](NC(=O)C(=O)NCC[NH+](C)C)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 ZINC000020288721 555758367 /nfs/dbraw/zinc/75/83/67/555758367.db2.gz NZIKTRXOLJNMMO-LAUBAEHRSA-N 1 0 461.607 1.933 50 0 JDAARO C[C@@H](NC(=O)C(=O)NCC[NH+](C)C)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 ZINC000020288986 555759317 /nfs/dbraw/zinc/75/93/17/555759317.db2.gz JPKUFDMYNRZSTQ-UTKZUKDTSA-N 1 0 461.607 1.933 50 0 JDAARO COc1ccccc1N1CCN([C@@H](c2cccs2)[C@H](C)NC(=O)C(=O)NCC[NH+](C)C)CC1 ZINC000020289612 555760826 /nfs/dbraw/zinc/76/08/26/555760826.db2.gz WVAOPPAHHYISKF-PGRDOPGGSA-N 1 0 473.643 1.803 50 0 JDAARO Cn1c2ccc(S(=O)(=O)N3CCC(C(=O)N4CC[NH+](C5CCCC5)CC4)CC3)cc2oc1=O ZINC000020327828 555773913 /nfs/dbraw/zinc/77/39/13/555773913.db2.gz OXPPHRGCNHYDNT-UHFFFAOYSA-N 1 0 476.599 1.619 50 0 JDAARO Cn1c2ccc(S(=O)(=O)N3CCC[C@H](C(=O)NCC[N@H+](C)Cc4ccccc4)C3)cc2oc1=O ZINC000020327443 555773979 /nfs/dbraw/zinc/77/39/79/555773979.db2.gz WZQMLRWFTCLNRY-IBGZPJMESA-N 1 0 486.594 1.780 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)Cn2nc(Cc3ccncc3)c3ccccc3c2=O)CC1 ZINC000020355010 555782438 /nfs/dbraw/zinc/78/24/38/555782438.db2.gz JRMTYIGEQDBFCV-UHFFFAOYSA-N 1 0 462.598 1.916 50 0 JDAARO CC[NH+]1CCN(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)CC1 ZINC000020533513 555804799 /nfs/dbraw/zinc/80/47/99/555804799.db2.gz ROOCCYKERDEFDZ-UHFFFAOYSA-N 1 0 465.385 1.926 50 0 JDAARO CCOc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CC[NH+](CC)CC4)nn3)CC2)cc1 ZINC000020555395 555807876 /nfs/dbraw/zinc/80/78/76/555807876.db2.gz LROXQNSDZVYEET-UHFFFAOYSA-N 1 0 460.604 1.528 50 0 JDAARO CC[NH+]1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)nn2)CC1 ZINC000020555389 555807898 /nfs/dbraw/zinc/80/78/98/555807898.db2.gz HIUFZWKGBFKTDQ-UHFFFAOYSA-N 1 0 495.447 1.892 50 0 JDAARO COc1cccc(OC)c1C(=O)N1CCc2nnc([C@H](CC(C)C)NC(=O)C[NH+](C)C)n2CC1 ZINC000011783511 555814513 /nfs/dbraw/zinc/81/45/13/555814513.db2.gz JBWYYLOROMPJIA-KRWDZBQOSA-N 1 0 472.590 1.759 50 0 JDAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](C(C)C)[NH2+][C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000020566101 555820253 /nfs/dbraw/zinc/82/02/53/555820253.db2.gz BDKIGIFEXDTMRD-ZFCANOHDSA-N 1 0 450.333 1.862 50 0 JDAARO Cn1c2nc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)n(CCO)c2c(=O)[nH]c1=O ZINC000020573136 555824894 /nfs/dbraw/zinc/82/48/94/555824894.db2.gz SIDVJOKCLJCJOP-UHFFFAOYSA-N 1 0 460.538 1.327 50 0 JDAARO COc1ccc(OC)c(C(=O)N2CCc3nnc([C@H](CC(C)C)NC(=O)C[NH+](C)C)n3CC2)c1 ZINC000014998990 555843312 /nfs/dbraw/zinc/84/33/12/555843312.db2.gz PNFYBXSTMYDPNT-IBGZPJMESA-N 1 0 472.590 1.759 50 0 JDAARO COc1ccc(CC(=O)N2CCc3nnc([C@@H](CC(C)C)NC(=O)C[NH+](C)C)n3CC2)cc1OC ZINC000011880413 555848205 /nfs/dbraw/zinc/84/82/05/555848205.db2.gz QOQPBULUJLOVQI-LJQANCHMSA-N 1 0 486.617 1.688 50 0 JDAARO CN(C)S(=O)(=O)N1CCC(Oc2ccc(C(=O)N3CC[NH+](CC4CC4)CC3)cc2)CC1 ZINC000012000272 555882083 /nfs/dbraw/zinc/88/20/83/555882083.db2.gz HHNFQBAODAGJIF-UHFFFAOYSA-N 1 0 450.605 1.504 50 0 JDAARO CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2CCC[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000015306980 555895458 /nfs/dbraw/zinc/89/54/58/555895458.db2.gz NWRCJYUEXZZXDP-LJQANCHMSA-N 1 0 475.615 1.429 50 0 JDAARO CCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CCC[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000015306986 555895509 /nfs/dbraw/zinc/89/55/09/555895509.db2.gz PSXZPEHOZXLZPU-FQEVSTJZSA-N 1 0 489.642 1.819 50 0 JDAARO COc1ccc(OCC(=O)N2CCc3nnc([C@H](CC(C)C)NC(=O)C[NH+](C)C)n3CC2)cc1 ZINC000012055791 555898480 /nfs/dbraw/zinc/89/84/80/555898480.db2.gz RMQFUZRGZXXVOY-FQEVSTJZSA-N 1 0 472.590 1.515 50 0 JDAARO COc1c2c(cc3c1[C@H](c1nnnn1-c1ccc(C(=O)NCCC[NH+](C)C)cc1)N(C)CC3)OCO2 ZINC000015414731 555906112 /nfs/dbraw/zinc/90/61/12/555906112.db2.gz IYIVPAPHCZFGAR-OAQYLSRUSA-N 1 0 493.568 1.658 50 0 biogenic JDAARO COc1c2c(cc3c1[C@H](c1nnnn1-c1cccc(C(=O)N4CC[NH2+]CC4)c1)N(C)CC3)OCO2 ZINC000015415367 555907276 /nfs/dbraw/zinc/90/72/76/555907276.db2.gz SVOJDGZEHFMELB-HXUWFJFHSA-N 1 0 477.525 1.022 50 0 biogenic JDAARO CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)c2ccncc2)CC1 ZINC000015480223 555910739 /nfs/dbraw/zinc/91/07/39/555910739.db2.gz FMPGTDDEHLHBER-UHFFFAOYSA-N 1 0 459.572 1.497 50 0 JDAARO Cc1c(C)n2c(nc3c2c(=O)n(Cc2ccccc2F)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022374437 555927558 /nfs/dbraw/zinc/92/75/58/555927558.db2.gz BKVYJUVLJDKDNN-UHFFFAOYSA-N 1 0 468.533 1.676 50 0 JDAARO Cc1cn2c(nc3c2c(=O)n(Cc2ccc(F)cc2)c(=O)n3C)n1CCC[NH+]1CCOCC1 ZINC000022406136 555929521 /nfs/dbraw/zinc/92/95/21/555929521.db2.gz ICFQQKIEQRRJJZ-UHFFFAOYSA-N 1 0 454.506 1.368 50 0 JDAARO CC(C)C[C@H](NC(=O)C[NH+](C)C)c1nnc2n1CCN(C(=O)Cc1cc(F)ccc1F)CC2 ZINC000012193219 555939987 /nfs/dbraw/zinc/93/99/87/555939987.db2.gz HXTFVBSKJVUORH-IBGZPJMESA-N 1 0 462.545 1.949 50 0 JDAARO Cc1cccc(N2CCN(C(=O)C[C@@]3(c4cccc(F)c4)CC(=O)N(CC[NH+](C)C)C3=O)CC2)n1 ZINC000012207957 555942299 /nfs/dbraw/zinc/94/22/99/555942299.db2.gz LLKHEQFRTHFBHN-SANMLTNESA-N 1 0 481.572 1.826 50 0 JDAARO COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)OCO3)N2CC[NH+](C)CC2)cc1OC ZINC000022851629 555958270 /nfs/dbraw/zinc/95/82/70/555958270.db2.gz PXTAWKASGMTVTD-GOSISDBHSA-N 1 0 463.556 1.700 50 0 JDAARO C[NH+]1CCN([C@@H](CNS(=O)(=O)c2ccc3c(c2)OCCO3)c2ccc3c(c2)OCO3)CC1 ZINC000022851644 555958311 /nfs/dbraw/zinc/95/83/11/555958311.db2.gz XMWUMJKBEMYCGF-SFHVURJKSA-N 1 0 461.540 1.454 50 0 JDAARO O=C(Nc1cccc(S(=O)(=O)N2CCOCC2)c1)[C@@H]([NH2+]CCN1CCOCC1)c1ccccc1 ZINC000022920421 555974037 /nfs/dbraw/zinc/97/40/37/555974037.db2.gz CVWOJXSYTSMZDL-QHCPKHFHSA-N 1 0 488.610 1.309 50 0 JDAARO O=S(=O)(c1ccc(OC[C@H](O)CN2CC[NH+](Cc3ccccc3)CC2)cc1)N1CCOCC1 ZINC000022921279 555975133 /nfs/dbraw/zinc/97/51/33/555975133.db2.gz BNKSRIUUBLAFMB-JOCHJYFZSA-N 1 0 475.611 1.265 50 0 JDAARO Cc1ccccc1OC[C@H](O)CN1CCN(CC[NH2+]C[C@H](O)COc2ccccc2C)CC1 ZINC000022924121 555976677 /nfs/dbraw/zinc/97/66/77/555976677.db2.gz PZQWGNFRQTVRRH-BJKOFHAPSA-N 1 0 457.615 1.690 50 0 JDAARO O=C(CN1CCN(CC(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)CC1)Nc1ccc(F)cc1 ZINC000022934170 555986660 /nfs/dbraw/zinc/98/66/60/555986660.db2.gz MOFIHLXJDJXPIY-HSZRJFAPSA-N 1 0 453.562 1.773 50 0 JDAARO CC[NH+]1CCN(CCCNC(=O)C2CCN(c3nnc(N4CCCCC4=O)s3)CC2)CC1 ZINC000022937824 555990973 /nfs/dbraw/zinc/99/09/73/555990973.db2.gz TWURPWBJJOBMET-UHFFFAOYSA-N 1 0 463.652 1.415 50 0 JDAARO CN(CC(=O)NCCCN1CC[NH+](C2CCCCC2)CC1)c1nnc(N2CCCC2=O)s1 ZINC000022937817 555991019 /nfs/dbraw/zinc/99/10/19/555991019.db2.gz NSIKXYIENDDPBN-UHFFFAOYSA-N 1 0 463.652 1.558 50 0 JDAARO Cc1oc(-c2ccccc2F)nc1CS(=O)(=O)CC(=O)NCCCN1CC[NH+](C)CC1 ZINC000022939008 555992245 /nfs/dbraw/zinc/99/22/45/555992245.db2.gz DGMSQUTWHOJAQV-UHFFFAOYSA-N 1 0 452.552 1.458 50 0 JDAARO CCc1cccc(OC[C@@H](O)Cn2c(NCC[NH+](CC)CC)nc3c2c(=O)[nH]c(=O)n3C)c1 ZINC000023115112 556011877 /nfs/dbraw/zinc/01/18/77/556011877.db2.gz OHANGPWJLZQUMJ-KRWDZBQOSA-N 1 0 458.563 1.592 50 0 JDAARO CCc1ccc(S(=O)(=O)N(CCCN2CCCC2=O)CCC(=O)N2CC[NH2+]CC2)cc1 ZINC000015862650 556035853 /nfs/dbraw/zinc/03/58/53/556035853.db2.gz DHTQVYMLHDHGDE-UHFFFAOYSA-N 1 0 450.605 1.074 50 0 JDAARO COc1cccc(CN(CC(=O)N2CC[NH2+]CC2)C(=O)c2cc(OC)c(OC)c(OC)c2)c1 ZINC000015864104 556038869 /nfs/dbraw/zinc/03/88/69/556038869.db2.gz CQTDCDVPTUNQFR-UHFFFAOYSA-N 1 0 457.527 1.795 50 0 JDAARO COc1ccc(OC)c(S(=O)(=O)N(CC(=O)N2CC[NH2+]CC2)Cc2ccccc2Cl)c1 ZINC000015864195 556038905 /nfs/dbraw/zinc/03/89/05/556038905.db2.gz AYPRXVVCAXYUAP-UHFFFAOYSA-N 1 0 467.975 1.980 50 0 JDAARO COc1cccc(CN(CC(=O)N2CC[NH2+]CC2)S(=O)(=O)c2cc(Cl)ccc2OC)c1 ZINC000015864237 556038945 /nfs/dbraw/zinc/03/89/45/556038945.db2.gz JTWWANROBXIZOO-UHFFFAOYSA-N 1 0 467.975 1.980 50 0 JDAARO CC[N@@H+]1CCC[C@H]1CN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(C)cc1C ZINC000015868947 556047643 /nfs/dbraw/zinc/04/76/43/556047643.db2.gz XNWBFBHSZVQGPN-FQEVSTJZSA-N 1 0 472.677 1.013 50 0 JDAARO CC[N@@H+]1CCC[C@H]1CN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc2c(c1)CCCC2 ZINC000015868945 556047675 /nfs/dbraw/zinc/04/76/75/556047675.db2.gz LJOFQSPIALGGIM-QFIPXVFZSA-N 1 0 498.715 1.275 50 0 JDAARO Cc1ccc(C)c(S(=O)(=O)N(CC[N@H+]2CCCC[C@@H]2C)CCS(=O)(=O)N2CCNCC2)c1 ZINC000015869004 556047906 /nfs/dbraw/zinc/04/79/06/556047906.db2.gz ZEYMEEHPJULIFY-NRFANRHFSA-N 1 0 486.704 1.404 50 0 JDAARO CCn1cnc2c1c(=O)n(CC(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1)c(=O)n2Cc1ccccc1 ZINC000012560395 556052198 /nfs/dbraw/zinc/05/21/98/556052198.db2.gz MXJOZPYOIFVWLB-UHFFFAOYSA-N 1 0 466.586 1.853 50 0 JDAARO CC[NH+]1CCN(c2ccc(N3CCN(S(=O)(=O)c4ccc(OC)c(OC)c4)CC3)nn2)CC1 ZINC000015882346 556056124 /nfs/dbraw/zinc/05/61/24/556056124.db2.gz CARWWUYXEHBBIH-UHFFFAOYSA-N 1 0 476.603 1.147 50 0 JDAARO CC[NH+](CC)CCNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2c1=O ZINC000015895264 556061678 /nfs/dbraw/zinc/06/16/78/556061678.db2.gz BXQOBAYDBAVFPU-IYBDPMFKSA-N 1 0 497.687 1.891 50 0 JDAARO O=C(CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000023718644 556085759 /nfs/dbraw/zinc/08/57/59/556085759.db2.gz JRTQCWKFLJXJGA-UHFFFAOYSA-N 1 0 499.077 1.798 50 0 JDAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CCC(N)=O)[NH2+][C@@]21c2cc(Cl)ccc2NC1=O ZINC000015957591 556089048 /nfs/dbraw/zinc/08/90/48/556089048.db2.gz VEBXYTMHRDGZLW-QJHDXQOESA-N 1 0 482.924 1.535 50 0 biogenic JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3cc(Cl)cc(C)c3NC2=O)cc1 ZINC000015958086 556089525 /nfs/dbraw/zinc/08/95/25/556089525.db2.gz APMNJQBDRKMCMF-WKVINZIJSA-N 1 0 496.951 1.843 50 0 biogenic JDAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@@]21c2cccc(C)c2NC1=O ZINC000015958580 556090186 /nfs/dbraw/zinc/09/01/86/556090186.db2.gz CKTMFWXZDIHQKN-HOKASXAUSA-N 1 0 462.506 1.190 50 0 biogenic JDAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@@]21c2cc(C)cc(C)c2NC1=O ZINC000015959102 556090678 /nfs/dbraw/zinc/09/06/78/556090678.db2.gz LMJXVWGYBDCADS-LIYOMKHYSA-N 1 0 476.533 1.498 50 0 biogenic JDAARO Cc1cc2c(c(Cl)c1)NC(=O)[C@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015959701 556091781 /nfs/dbraw/zinc/09/17/81/556091781.db2.gz HUDLJXRWAQSESW-UJAPCULTSA-N 1 0 480.952 1.877 50 0 biogenic JDAARO Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)[C@H]21 ZINC000015969355 556095321 /nfs/dbraw/zinc/09/53/21/556095321.db2.gz QRDNMMLBFGSOCA-CPVJYWEUSA-N 1 0 490.516 1.218 50 0 biogenic JDAARO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(CCc3ccccc3)C(=O)[C@H]21 ZINC000015969835 556095701 /nfs/dbraw/zinc/09/57/01/556095701.db2.gz JUVLATIZOPKNKU-NRGSMNHXSA-N 1 0 480.952 1.877 50 0 biogenic JDAARO CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CNCCC[NH+](C)C ZINC000015979884 556099168 /nfs/dbraw/zinc/09/91/68/556099168.db2.gz MGYHLBRFUYORCE-UHFFFAOYSA-N 1 0 455.625 1.034 50 0 JDAARO COc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@@]21c2ccccc2NC1=O ZINC000016009610 556108146 /nfs/dbraw/zinc/10/81/46/556108146.db2.gz SQBOHWGUONPFGM-ASLVLFSISA-N 1 0 468.897 1.539 50 0 JDAARO Cc1ccc2c(c1C)NC(=O)[C@]21[NH2+][C@@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000016010104 556109480 /nfs/dbraw/zinc/10/94/80/556109480.db2.gz LFVQUYLHZNMUQF-UJAPCULTSA-N 1 0 464.497 1.629 50 0 JDAARO Cc1cc(Cl)cc2c1NC(=O)[C@@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]21 ZINC000016010300 556109774 /nfs/dbraw/zinc/10/97/74/556109774.db2.gz JRGUGONXPQSHRF-SYSFZUQMSA-N 1 0 484.915 1.974 50 0 JDAARO COc1ccccc1CN1C(=O)[C@@H]2[C@H](C1=O)[C@H](CCC(N)=O)[NH2+][C@@]21c2ccc(Cl)c(C)c2NC1=O ZINC000016010412 556110214 /nfs/dbraw/zinc/11/02/14/556110214.db2.gz TZIYRSKDYRAYQK-HOKASXAUSA-N 1 0 496.951 1.843 50 0 JDAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]21 ZINC000016011548 556110577 /nfs/dbraw/zinc/11/05/77/556110577.db2.gz MOPCJYUCQQXSBZ-XQNUDUSMSA-N 1 0 470.888 1.665 50 0 JDAARO NC(=O)CC[C@H]1[NH2+][C@]2(C(=O)Nc3c2cccc3Cl)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ZINC000016011546 556110653 /nfs/dbraw/zinc/11/06/53/556110653.db2.gz MOPCJYUCQQXSBZ-VGHKVXAASA-N 1 0 470.888 1.665 50 0 JDAARO COc1ccc(CN2C(=O)[C@@H]3[C@H](C2=O)[C@@H](CCC(N)=O)[NH2+][C@@]32c3cc(F)ccc3NC2=O)cc1 ZINC000016020731 556113280 /nfs/dbraw/zinc/11/32/80/556113280.db2.gz ORTHFBWSMDZEKQ-HMSHQKHKSA-N 1 0 466.469 1.020 50 0 JDAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]21 ZINC000016020621 556113312 /nfs/dbraw/zinc/11/33/12/556113312.db2.gz YGEMHOQQZJCGIN-FAODYONGSA-N 1 0 454.433 1.151 50 0 JDAARO NC(=O)CC[C@@H]1[NH2+][C@@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@@H]21 ZINC000016020625 556113324 /nfs/dbraw/zinc/11/33/24/556113324.db2.gz YGEMHOQQZJCGIN-QYUDBREXSA-N 1 0 454.433 1.151 50 0 JDAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]21 ZINC000016021322 556113706 /nfs/dbraw/zinc/11/37/06/556113706.db2.gz HORZZVNURILUKR-GHCZAOPSSA-N 1 0 450.470 1.054 50 0 JDAARO Cc1cccc2c1NC(=O)[C@@]21[NH2+][C@H](CCC(N)=O)[C@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@H]21 ZINC000016021179 556113723 /nfs/dbraw/zinc/11/37/23/556113723.db2.gz KLSMYDRATAATNY-SYSFZUQMSA-N 1 0 466.925 1.835 50 0 JDAARO NC(=O)CC[C@@H]1[NH2+][C@]2(C(=O)Nc3ccc(F)cc32)[C@@H]2C(=O)N(Cc3ccccc3Cl)C(=O)[C@@H]21 ZINC000016021363 556113783 /nfs/dbraw/zinc/11/37/83/556113783.db2.gz PGTOZFXSRUKCPY-FAODYONGSA-N 1 0 470.888 1.665 50 0 JDAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1c[nH]c3ccccc13)[NH2+][C@]21C(=O)Nc2ccc(F)cc21 ZINC000016022315 556115097 /nfs/dbraw/zinc/11/50/97/556115097.db2.gz GEKOQHMRFTZDPZ-PDFGSZSQSA-N 1 0 462.481 1.917 50 0 JDAARO COCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)cc1)[NH2+][C@]21C(=O)Nc2ccc(F)cc21 ZINC000016024763 556115417 /nfs/dbraw/zinc/11/54/17/556115417.db2.gz BVCLQFWTODNWLT-VKDGWMQASA-N 1 0 453.470 1.531 50 0 JDAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)cc1)[NH2+][C@]21C(=O)Nc2c1cccc2Cl ZINC000016024915 556115809 /nfs/dbraw/zinc/11/58/09/556115809.db2.gz DOFYAHSTBWILHC-FXKZBUDASA-N 1 0 455.898 1.655 50 0 JDAARO COCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)cc1)[NH2+][C@]21C(=O)Nc2c1cccc2Cl ZINC000016024913 556115857 /nfs/dbraw/zinc/11/58/57/556115857.db2.gz DOFYAHSTBWILHC-ZHSNQQFMSA-N 1 0 455.898 1.655 50 0 JDAARO O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000012934026 556149967 /nfs/dbraw/zinc/14/99/67/556149967.db2.gz RYAMFLXQTVYPNJ-QHCPKHFHSA-N 1 0 456.612 1.525 50 0 JDAARO CC(C)[C@@H]([NH2+]CC(=O)N1CCN(CC(=O)N2CCOCC2)CC1)c1ccc2c(c1)OCCCO2 ZINC000012982029 556175463 /nfs/dbraw/zinc/17/54/63/556175463.db2.gz VCMQZCUTXVJLBD-RUZDIDTESA-N 1 0 474.602 1.138 50 0 JDAARO O=C(CN1CCN(C(=O)C[N@@H+]2CCC[C@@H](c3nc4ccccc4s3)C2)CC1)N1CCOCC1 ZINC000012985707 556179212 /nfs/dbraw/zinc/17/92/12/556179212.db2.gz SCMMSIWFAKYWIP-LJQANCHMSA-N 1 0 471.627 1.479 50 0 JDAARO CSCC[C@@H](NC(=O)c1ccc2c(c1)OCO2)C(=O)N1CCC2(CC1)[NH2+]CCc1nc[nH]c12 ZINC000025107466 556179736 /nfs/dbraw/zinc/17/97/36/556179736.db2.gz JOQLYPKTYMZWDF-QGZVFWFLSA-N 1 0 471.583 1.654 50 0 JDAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)CCCC4)CC2)C1 ZINC000025139865 556180722 /nfs/dbraw/zinc/18/07/22/556180722.db2.gz FAILHCROPVIOQL-QFIPXVFZSA-N 1 0 478.659 1.938 50 0 JDAARO CCN(CC)S(=O)(=O)c1ccc([C@H](C)[NH2+]CC(=O)NN2C(=O)NC3(CCC(C)CC3)C2=O)cc1 ZINC000013000026 556192820 /nfs/dbraw/zinc/19/28/20/556192820.db2.gz QTCZIXGXKBHEKP-BNGSBABLSA-N 1 0 493.630 1.900 50 0 JDAARO COc1cc(C)c(S(=O)(=O)N2CCN(c3nc(N4CCN(C)CC4)cc(C)[nH+]3)CC2)cc1C ZINC000017010340 556200123 /nfs/dbraw/zinc/20/01/23/556200123.db2.gz PVACIDNESZGAIK-UHFFFAOYSA-N 1 0 474.631 1.673 50 0 JDAARO O=C(NCCCN1CCOCC1)[C@@H]1[C@H]2C=C[C@]3(CN(CCc4c[nH]c5ccccc45)C(=O)[C@H]13)O2 ZINC000026690437 556259965 /nfs/dbraw/zinc/25/99/65/556259965.db2.gz HUGRUTFDHAQGMM-KWNHSTDBSA-N 1 0 464.566 1.331 50 0 JDAARO O=C(CN1CCN(S(=O)(=O)Cc2ccccc2)CC1)NCC1([NH+]2CCOCC2)CCCCC1 ZINC000013121359 556337211 /nfs/dbraw/zinc/33/72/11/556337211.db2.gz OBFNXBLYSRZVLC-UHFFFAOYSA-N 1 0 478.659 1.285 50 0 JDAARO COc1ccc(CN2CC[NH+](CCC(=O)NN3C(=O)NC4(CCCCC4)C3=O)CC2)cc1F ZINC000028634733 556338536 /nfs/dbraw/zinc/33/85/36/556338536.db2.gz WYXWPDNUOXQUQE-UHFFFAOYSA-N 1 0 461.538 1.628 50 0 JDAARO CCCCOC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]CCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000019809867 556380552 /nfs/dbraw/zinc/38/05/52/556380552.db2.gz OJAAAEUXGATUIA-FQEVSTJZSA-N 1 0 473.551 1.755 50 0 JDAARO CC[C@]12CCC[N@@H+]3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000031495516 556397915 /nfs/dbraw/zinc/39/79/15/556397915.db2.gz ZMQCYQNIMQXFOW-ACSXSLCXSA-N 1 0 458.555 1.865 50 0 biogenic JDAARO CN1CC[NH+](C2(CNC(=O)C[C@@H]3NC(=O)N(Cc4ccc5c(c4)OCO5)C3=O)CCCCC2)CC1 ZINC000031812661 556406867 /nfs/dbraw/zinc/40/68/67/556406867.db2.gz XHZYZJVRUZQPFN-IBGZPJMESA-N 1 0 485.585 1.497 50 0 JDAARO CN1CC[NH+](C2(CNC(=O)CC[C@@H]3NC(=O)N(Cc4ccc5c(c4)OCO5)C3=O)CCCCC2)CC1 ZINC000031815593 556407082 /nfs/dbraw/zinc/40/70/82/556407082.db2.gz FYDFMLVLSZHMSE-FQEVSTJZSA-N 1 0 499.612 1.887 50 0 JDAARO O=C(NC1CC[NH+](Cc2ccc(Cl)cc2)CC1)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1 ZINC000032781178 556493768 /nfs/dbraw/zinc/49/37/68/556493768.db2.gz ZWYMKWHYZFDQGB-GOSISDBHSA-N 1 0 466.991 1.586 50 0 JDAARO COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[N@H+](C[C@@H]4CCCO4)CC3)CC2)cc1OC ZINC000032809840 556499589 /nfs/dbraw/zinc/49/95/89/556499589.db2.gz CNSNNOONJZEORL-FQEVSTJZSA-N 1 0 495.642 1.818 50 0 JDAARO COc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[N@H+](C[C@H]4CCCO4)CC3)CC2)cc1OC ZINC000032809841 556499740 /nfs/dbraw/zinc/49/97/40/556499740.db2.gz CNSNNOONJZEORL-HXUWFJFHSA-N 1 0 495.642 1.818 50 0 JDAARO COc1c(Br)cc(Cl)cc1S(=O)(=O)N1CCN(C(=O)C[NH+](C)C)CC1 ZINC000032925387 556542151 /nfs/dbraw/zinc/54/21/51/556542151.db2.gz FFFKPWOXXBCGHX-UHFFFAOYSA-N 1 0 454.774 1.506 50 0 JDAARO CCC[NH+]1CCN(C(=O)C2CCN(S(=O)(=O)c3cc4c(cc3C)NC(=O)[C@@H](C)O4)CC2)CC1 ZINC000032958979 556574814 /nfs/dbraw/zinc/57/48/14/556574814.db2.gz BJQOXTDWHDGYAX-QGZVFWFLSA-N 1 0 478.615 1.669 50 0 JDAARO COc1ccc(CCn2c(N3CC[NH+](Cc4ccccc4)CC3)nc3c2c(=O)[nH]c(=O)n3C)cc1 ZINC000057121075 563206497 /nfs/dbraw/zinc/20/64/97/563206497.db2.gz DGOXZXJAJCFLAD-UHFFFAOYSA-N 1 0 474.565 1.997 50 0 JDAARO CCOC(=O)C1C(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)=NC(=O)N[C@@H]1c1cc(C)ccc1C ZINC000054979071 569590553 /nfs/dbraw/zinc/59/05/53/569590553.db2.gz PHISWAFWELKWFS-JOCHJYFZSA-N 1 0 486.594 1.954 50 0 JDAARO CCOC(=O)C1C(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)=NC(=O)N[C@H]1c1cc(C)ccc1C ZINC000054979072 569590565 /nfs/dbraw/zinc/59/05/65/569590565.db2.gz PHISWAFWELKWFS-QFIPXVFZSA-N 1 0 486.594 1.954 50 0 JDAARO NC(=O)C1CC[NH+](C2CCN(C(=O)c3ccc(Cn4nnc5ccccc5c4=O)cc3)CC2)CC1 ZINC000008661842 569592684 /nfs/dbraw/zinc/59/26/84/569592684.db2.gz MHMZOEJUUSFERX-UHFFFAOYSA-N 1 0 474.565 1.642 50 0 JDAARO COc1ccc([C@H](CNC(=O)N2CCN(CC(=O)N3CCOCC3)CC2)[NH+]2CCCC2)cc1 ZINC000008724229 569599583 /nfs/dbraw/zinc/59/95/83/569599583.db2.gz YYBNXMJIJQIOHQ-QFIPXVFZSA-N 1 0 459.591 1.018 50 0 JDAARO CC[NH+]1CCN(CCNC(=O)CSCc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1 ZINC000032987181 569609223 /nfs/dbraw/zinc/60/92/23/569609223.db2.gz ITEUMJORJASIBT-UHFFFAOYSA-N 1 0 466.608 1.916 50 0 JDAARO Cn1c2nc(N3CC[NH+](Cc4ccccc4)CC3)n(CCCSc3ncccn3)c2c(=O)[nH]c1=O ZINC000061932203 569609449 /nfs/dbraw/zinc/60/94/49/569609449.db2.gz CTTYLIXHSOOEJS-UHFFFAOYSA-N 1 0 492.609 1.718 50 0 JDAARO COc1ccc(OC)c(NC(=O)[C@H]2C[C@H](CC(N)=O)[NH2+][C@@]23c2cc(C)cc(C)c2NC3=O)c1 ZINC000061999535 569610182 /nfs/dbraw/zinc/61/01/82/569610182.db2.gz NCKZGICWWDVGEJ-VNAOBRGMSA-N 1 0 452.511 1.960 50 0 biogenic JDAARO C[C@H]([NH2+]CC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCOCC1)c1ccccc1 ZINC000062734732 569614735 /nfs/dbraw/zinc/61/47/35/569614735.db2.gz NRYDPRBSGSOEFW-IBGZPJMESA-N 1 0 488.610 1.833 50 0 JDAARO Cn1nc(C(=O)N2CCCC2)c2c1CCN(C(=O)CCC(=O)NCCC[NH+]1CCCCC1)C2 ZINC000064565463 569618997 /nfs/dbraw/zinc/61/89/97/569618997.db2.gz UAMHPCLGROPLCT-UHFFFAOYSA-N 1 0 458.607 1.313 50 0 JDAARO COc1cc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc(C)[nH+]3)CC2)c(C)cc1C ZINC000033318425 569623073 /nfs/dbraw/zinc/62/30/73/569623073.db2.gz JYQBWESCCGRUFT-UHFFFAOYSA-N 1 0 461.588 1.758 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)c2cc(=O)nc3sc(N4CCC[C@H](C)C4)nn32)CC1 ZINC000064836875 569636896 /nfs/dbraw/zinc/63/68/96/569636896.db2.gz QYUIEUFGBFZMST-KRWDZBQOSA-N 1 0 461.636 1.535 50 0 JDAARO CCN(CC)C(=O)[C@H]1CCCN(C(=O)c2coc(CN3CC[NH+](C[C@H](O)C(C)C)CC3)n2)C1 ZINC000034677673 569641953 /nfs/dbraw/zinc/64/19/53/569641953.db2.gz CHYRWRRLWUYIPO-FPOVZHCZSA-N 1 0 463.623 1.530 50 0 JDAARO C[C@@H](NC(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O)C(=O)NCC[NH+]1CCCCC1 ZINC000034678560 569642452 /nfs/dbraw/zinc/64/24/52/569642452.db2.gz DRGNOUGIJSGIIJ-GOSISDBHSA-N 1 0 484.576 1.789 50 0 JDAARO Cc1cccc(CN2CCCn3nc(C(=O)N[C@@H](C)C(=O)NCC[NH+]4CCCCC4)cc3C2=O)c1 ZINC000034678579 569642510 /nfs/dbraw/zinc/64/25/10/569642510.db2.gz SKBVAKYFHRLWRN-FQEVSTJZSA-N 1 0 480.613 1.958 50 0 JDAARO CN(C)S(=O)(=O)c1ccc2c(c1)nnn2CCC(=O)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000064889340 569642721 /nfs/dbraw/zinc/64/27/21/569642721.db2.gz DUTXLAZRYOQYRC-UHFFFAOYSA-N 1 0 470.599 1.853 50 0 JDAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)CC1 ZINC000065022059 569648703 /nfs/dbraw/zinc/64/87/03/569648703.db2.gz GFLQEMQGKRHVML-MRXNPFEDSA-N 1 0 466.629 1.601 50 0 JDAARO Cc1ccc(S(=O)(=O)Nc2cnc(N3CC[NH2+]CC3)c(C(=O)NC[C@@H]3CCCO3)c2)cc1C ZINC000065025228 569650516 /nfs/dbraw/zinc/65/05/16/569650516.db2.gz QKSZJPBHFBSWAK-IBGZPJMESA-N 1 0 473.599 1.818 50 0 JDAARO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)Cn2ccc3c2n(C)c(=O)n(C)c3=O)CC1 ZINC000065031007 569652009 /nfs/dbraw/zinc/65/20/09/569652009.db2.gz ZJIYQSSXZMPYHC-UHFFFAOYSA-N 1 0 487.004 1.329 50 0 JDAARO CCC[NH+]1CCN(CCCNC(=O)CC2CCN(S(=O)(=O)c3c(C)noc3C)CC2)CC1 ZINC000065061360 569655308 /nfs/dbraw/zinc/65/53/08/569655308.db2.gz UBJNMFXSUJKNLE-UHFFFAOYSA-N 1 0 469.652 1.616 50 0 JDAARO C[C@H](C(=O)NCCN1CC[NH+](C)CC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000065062312 569655788 /nfs/dbraw/zinc/65/57/88/569655788.db2.gz SWGNBTDABYYXRX-HNNXBMFYSA-N 1 0 463.069 1.802 50 0 JDAARO C[C@@H](C(=O)NCCN1CC[NH+](C)CC1)C1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1 ZINC000065062314 569655982 /nfs/dbraw/zinc/65/59/82/569655982.db2.gz SWGNBTDABYYXRX-OAHLLOKOSA-N 1 0 463.069 1.802 50 0 JDAARO Cc1ccc([C@H]2NC(=O)N(C)C3=C2C(=O)N(CC(=O)N2CC[NH+](C4CCCC4)CC2)C3)cc1 ZINC000034792017 569660478 /nfs/dbraw/zinc/66/04/78/569660478.db2.gz XEDNQEKRDNSNQV-HSZRJFAPSA-N 1 0 451.571 1.874 50 0 JDAARO O=C(c1cn(-c2ccc(S(=O)(=O)N3CCOCC3)cc2)cn1)N1CC[NH+](C2CCCCC2)CC1 ZINC000065131393 569667621 /nfs/dbraw/zinc/66/76/21/569667621.db2.gz SKYWBPQVGDBGGZ-UHFFFAOYSA-N 1 0 487.626 1.984 50 0 JDAARO COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC(C[NH+]2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000065494788 569675605 /nfs/dbraw/zinc/67/56/05/569675605.db2.gz VMEUNRVWMXUCRU-RTBURBONSA-N 1 0 495.642 1.678 50 0 JDAARO COc1ccc(N2Cc3nn(CC(=O)NC4CC[NH+](Cc5ccccc5)CC4)c(=O)n3C2=O)cc1 ZINC000066091412 569677064 /nfs/dbraw/zinc/67/70/64/569677064.db2.gz QTJVDKFQZQDYKB-UHFFFAOYSA-N 1 0 476.537 1.823 50 0 JDAARO CCOC(=O)C1=C(CN2CCC[N@H+](C)CC2)NC(=O)N[C@H]1c1ccc(OC)c(OC)c1OC ZINC000067286497 569684093 /nfs/dbraw/zinc/68/40/93/569684093.db2.gz SQMRNJCVEJEIGR-IBGZPJMESA-N 1 0 462.547 1.521 50 0 JDAARO CCOC(=O)c1cc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CC[NH+](C3CCCCC3)CC2)cn1C ZINC000035376158 569684873 /nfs/dbraw/zinc/68/48/73/569684873.db2.gz VHCSRSJWQPPCBU-FQEVSTJZSA-N 1 0 480.631 1.832 50 0 JDAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@H](C)O3)C1 ZINC000035379170 569686440 /nfs/dbraw/zinc/68/64/40/569686440.db2.gz ZOIXDOYITCFWMV-RCCFBDPRSA-N 1 0 478.615 1.716 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H](C(=O)NCCC[NH+]3CCCC3)C1)O[C@H](C)C(=O)N2 ZINC000035379215 569686535 /nfs/dbraw/zinc/68/65/35/569686535.db2.gz BAPDWOONQVTXCE-QZTJIDSGSA-N 1 0 478.615 1.717 50 0 JDAARO CCOc1ccccc1N1CCN(S(=O)(=O)c2nn(C)cc2C(=O)N2CCC[N@H+](C)CC2)CC1 ZINC000067336939 569687789 /nfs/dbraw/zinc/68/77/89/569687789.db2.gz ONICZIBJKIVCAD-UHFFFAOYSA-N 1 0 490.630 1.107 50 0 JDAARO CCn1cc(C(=O)NCC[NH+](C)C)c(S(=O)(=O)N2CCN(c3cccc(C)c3C)CC2)n1 ZINC000067338599 569688355 /nfs/dbraw/zinc/68/83/55/569688355.db2.gz GTZNXMSOKCOFGL-UHFFFAOYSA-N 1 0 462.620 1.322 50 0 JDAARO CCOC(=O)C1=C(CN2CCC(C(N)=O)([NH+]3CCCCC3)CC2)NC(=O)N[C@H]1c1cccc(OC)c1 ZINC000067689605 569689759 /nfs/dbraw/zinc/68/97/59/569689759.db2.gz SITJXVMGCGQYRX-QFIPXVFZSA-N 1 0 499.612 1.672 50 0 JDAARO O=C(CCN(CCCN1CCCC1=O)C(=O)c1cccc(Br)c1)N1CC[NH2+]CC1 ZINC000035421494 569692434 /nfs/dbraw/zinc/69/24/34/569692434.db2.gz HCEKNWYABHOGFX-UHFFFAOYSA-N 1 0 465.392 1.726 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)NC1CC[NH+](Cc3ccccc3)CC1)OCC(=O)N2 ZINC000035452099 569696993 /nfs/dbraw/zinc/69/69/93/569696993.db2.gz HNRVGLPAPPUNKS-UHFFFAOYSA-N 1 0 486.594 1.727 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)NCC[NH+]1CCC(C)CC1)O[C@@H](C)C(=O)N2 ZINC000035452965 569697220 /nfs/dbraw/zinc/69/72/20/569697220.db2.gz ASWMCBXYCACHCV-INIZCTEOSA-N 1 0 452.577 1.183 50 0 JDAARO Cc1cc2c(cc1S(=O)(=O)N(C)CC(=O)NCC[N@@H+]1CCc3ccccc3C1)O[C@H](C)C(=O)N2 ZINC000035452983 569697244 /nfs/dbraw/zinc/69/72/44/569697244.db2.gz JVPSLLAEPSNGLK-QGZVFWFLSA-N 1 0 486.594 1.509 50 0 JDAARO CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC[C@H](C(=O)NCCN3CC[NH+](CC)CC3)C2)c1C ZINC000035510242 569698120 /nfs/dbraw/zinc/69/81/20/569698120.db2.gz WZRFIBMAPLFKSG-NRFANRHFSA-N 1 0 489.661 1.733 50 0 JDAARO CC1CC[NH+](CCNC(=O)c2nc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)no2)CC1 ZINC000035512941 569698636 /nfs/dbraw/zinc/69/86/36/569698636.db2.gz FAOCCOHTZANSAJ-UHFFFAOYSA-N 1 0 463.560 1.219 50 0 JDAARO O=C(CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1)NC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000078478027 569706292 /nfs/dbraw/zinc/70/62/92/569706292.db2.gz ORJOELOHTACMMU-OAQYLSRUSA-N 1 0 470.595 1.407 50 0 JDAARO O=C(Cn1c(=O)sc2cc(S(=O)(=O)NCC[NH+]3CCCCCC3)ccc21)N1CCOCC1 ZINC000085651857 569713596 /nfs/dbraw/zinc/71/35/96/569713596.db2.gz PIUIUIYBOADVFW-UHFFFAOYSA-N 1 0 482.628 1.076 50 0 JDAARO Cc1oc2ncn(CCC[NH+]3CCCCC3)c(=O)c2c1C(=O)Nc1ccc(S(N)(=O)=O)nc1 ZINC000096134205 569736451 /nfs/dbraw/zinc/73/64/51/569736451.db2.gz FNJWUZKBMCSZGL-UHFFFAOYSA-N 1 0 474.543 1.469 50 0 JDAARO CN1C2=C(C(=O)N(CC(=O)NCC[NH+](C)C)C2)[C@H](c2cccc(Oc3ccccc3)c2)NC1=O ZINC000035968804 569739063 /nfs/dbraw/zinc/73/90/63/569739063.db2.gz WEIMOZBJKIECDE-QHCPKHFHSA-N 1 0 463.538 1.949 50 0 JDAARO C[NH+](C)CCNC(=O)[C@H]1COC2(CCN(C(=O)c3ccc(F)cc3)CC2)N1C(=O)c1ccccc1 ZINC000035986606 569742972 /nfs/dbraw/zinc/74/29/72/569742972.db2.gz QBBVCNVXANBTIY-JOCHJYFZSA-N 1 0 482.556 1.977 50 0 JDAARO COc1cccc(C(=O)N2[C@H](C(=O)NCC[NH+](C)C)COC23CCN(C(=O)CC(C)(C)C)CC3)c1 ZINC000035990050 569744012 /nfs/dbraw/zinc/74/40/12/569744012.db2.gz QQXNBLRWXLDNRF-NRFANRHFSA-N 1 0 488.629 1.969 50 0 JDAARO CN1CCN(c2onc(-c3ccccc3)c2CN(CC[NH+](C)C)C[C@@H](O)CN2CCOCC2)CC1 ZINC000036313517 569760755 /nfs/dbraw/zinc/76/07/55/569760755.db2.gz XPTGGFKWUFMEAF-QHCPKHFHSA-N 1 0 486.661 1.150 50 0 JDAARO CN(C)S(=O)(=O)c1ccc(N2C[C@H](C(=O)NC3CC(C)(C)[NH2+]C(C)(C)C3)CC2=O)cc1 ZINC000036367050 569773037 /nfs/dbraw/zinc/77/30/37/569773037.db2.gz DDBXQWFWGNVMFI-OAHLLOKOSA-N 1 0 450.605 1.715 50 0 JDAARO 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