smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccccc1CNC(=O)CC1N=C2c3ccccc3N=C(SCC(N)=O)N2C1=O ZINC000002968530 194186111 /nfs/dbraw/zinc/18/61/11/194186111.db2.gz OEVKNTKYEMKLMG-INIZCTEOSA-N 0 3 451.508 1.579 50 0 JDAAHN NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccc4c(c3)OCO4)C(=O)N21 ZINC000002968624 194186226 /nfs/dbraw/zinc/18/62/26/194186226.db2.gz KPVHJWCOALJTTQ-OAHLLOKOSA-N 0 3 465.491 1.299 50 0 JDAAHN COc1ccc(CNC(=O)CC2N=C3c4ccccc4N=C(SCC(N)=O)N3C2=O)cc1 ZINC000002968432 194186252 /nfs/dbraw/zinc/18/62/52/194186252.db2.gz SFLJFKXRMUTIFT-KRWDZBQOSA-N 0 3 451.508 1.579 50 0 JDAAHN COc1cc2[nH]c(=O)n(CCC(=O)NC3CCN(Cc4ccccc4)CC3)c(=O)c2cc1OC ZINC000003959072 194367421 /nfs/dbraw/zinc/36/74/21/194367421.db2.gz ZPPRJKJMMZZSHR-UHFFFAOYSA-N 0 3 466.538 1.878 50 0 JDAAHN CCCCCn1c(=O)[nH]c2cc(C(=O)N3CCC(C(N)=O)(N4CCCCC4)CC3)ccc2c1=O ZINC000004019808 194370594 /nfs/dbraw/zinc/37/05/94/194370594.db2.gz ZQHVSIRLPLWQNI-UHFFFAOYSA-N 0 3 469.586 1.826 50 0 JDAAHN NC(=O)CSC1=Nc2ccccc2C2=NC(CC(=O)N3CCN(c4ccccc4)CC3)C(=O)N21 ZINC000004030381 194370726 /nfs/dbraw/zinc/37/07/26/194370726.db2.gz HXACPIZZXSLUIW-IBGZPJMESA-N 0 3 476.562 1.603 50 0 JDAAHN CN(CCCNC(=O)C1CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1)Cc1ccccc1 ZINC000004079372 194375469 /nfs/dbraw/zinc/37/54/69/194375469.db2.gz RCZVUPQXIQLYGF-UHFFFAOYSA-N 0 3 494.658 1.420 50 0 JDAAHN CCN1CCC[C@@H]1CNC(=O)Cn1cnc2ccc(S(=O)(=O)N3CCC(C)CC3)cc2c1=O ZINC000004104106 194378085 /nfs/dbraw/zinc/37/80/85/194378085.db2.gz QWMKKLVOTXJBIM-GOSISDBHSA-N 0 3 475.615 1.418 50 0 JDAAHN Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)NC2CCN(Cc3ccccc3)CC2)cc1C ZINC000012687013 195086283 /nfs/dbraw/zinc/08/62/83/195086283.db2.gz XWCQVDISLVWINY-UHFFFAOYSA-N 0 3 472.611 1.479 50 0 JDAAHN CCCN1CCN(CCCNC(=O)c2cc(=O)[nH]c3ccc(S(=O)(=O)N4CCCC4)cc32)CC1 ZINC000020683812 195204517 /nfs/dbraw/zinc/20/45/17/195204517.db2.gz HSKHOZQJXJGVPS-UHFFFAOYSA-N 0 3 489.642 1.460 50 0 JDAAHN CCOc1ccc(N(CC)S(=O)(=O)N2CCC[C@@H](C(=O)NCCN3CCN(CC)CC3)C2)cc1 ZINC000020917963 195246657 /nfs/dbraw/zinc/24/66/57/195246657.db2.gz UIOXPSLWNGRXMW-OAQYLSRUSA-N 0 3 495.690 1.622 50 0 JDAAHN CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@@H]1C(=O)NCCN(C)Cc1ccccc1 ZINC000021022483 195267805 /nfs/dbraw/zinc/26/78/05/195267805.db2.gz ZLWIMQKHCQHEFB-XMMPIXPASA-N 0 3 484.622 1.997 50 0 JDAAHN CC(=O)N1c2ccc(S(=O)(=O)N3CCCC3)cc2C[C@H]1C(=O)NCCN(C)Cc1ccccc1 ZINC000021022472 195267859 /nfs/dbraw/zinc/26/78/59/195267859.db2.gz ZLWIMQKHCQHEFB-DEOSSOPVSA-N 0 3 484.622 1.997 50 0 JDAAHN CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)NCCN3CCN(CC)CC3)CC2)c1C ZINC000021153894 195284198 /nfs/dbraw/zinc/28/41/98/195284198.db2.gz XZXVOHQJAYIBLB-UHFFFAOYSA-N 0 3 475.634 1.804 50 0 JDAAHN CCCc1cc(=O)n2nc(N3CCC(C(=O)NCCCN4CCN(C)CC4)CC3)sc2n1 ZINC000021166042 195288831 /nfs/dbraw/zinc/28/88/31/195288831.db2.gz HRHBJSIAMODRSN-UHFFFAOYSA-N 0 3 461.636 1.074 50 0 JDAAHN CCCCN1C(=O)c2cc(C(=O)NCCN3CCCC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021531067 195309390 /nfs/dbraw/zinc/30/93/90/195309390.db2.gz SYFMKOKOVVHJBV-XMMPIXPASA-N 0 3 458.607 1.782 50 0 JDAAHN CCN1CCN(CCNC(=O)c2cc3n(n2)CCCN(Cc2ccc(Cl)cc2)C3=O)CC1 ZINC000021934021 195335978 /nfs/dbraw/zinc/33/59/78/195335978.db2.gz VPUVSURKKZVRAZ-UHFFFAOYSA-N 0 3 458.994 1.950 50 0 JDAAHN CN1CCN(CCCNC(=O)CN2c3cc(C(=O)N4CCCC4)ccc3N3CCCC[C@@H]3C2=O)CC1 ZINC000021942350 195339509 /nfs/dbraw/zinc/33/95/09/195339509.db2.gz YZNGRYXXCKUTKG-HSZRJFAPSA-N 0 3 496.656 1.382 50 0 JDAAHN CN(C)C(=O)[C@@H]1CCCN1CCCNC(=O)CCNC(=O)c1ccc(Br)cc1 ZINC000058392419 195378956 /nfs/dbraw/zinc/37/89/56/195378956.db2.gz JXMZEAQEZFELPE-KRWDZBQOSA-N 0 3 453.381 1.628 50 0 JDAAHN COC(=O)CCN(CC(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1)C1CCCC1 ZINC000058065719 195364010 /nfs/dbraw/zinc/36/40/10/195364010.db2.gz GPCYHJHBEYOLIN-UHFFFAOYSA-N 0 3 477.627 1.816 50 0 JDAAHN CCN(CC)CCNC(=O)C(=O)NC[C@H](c1cccnc1)N1CCN(c2ccccc2)CC1 ZINC000058133806 195365446 /nfs/dbraw/zinc/36/54/46/195365446.db2.gz RPYKHIPWOARPOF-HSZRJFAPSA-N 0 3 452.603 1.519 50 0 JDAAHN CCOc1ccc(S(=O)(=O)N2CCN(C(=O)N[C@H]3CCCN(CC)C3)CC2)cc1OCC ZINC000058155731 195367176 /nfs/dbraw/zinc/36/71/76/195367176.db2.gz OPHDRGGHXYJMRU-SFHVURJKSA-N 0 3 468.620 1.984 50 0 JDAAHN CC(C)Cc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCCC2)cc1 ZINC000045944082 519441121 /nfs/dbraw/zinc/44/11/21/519441121.db2.gz FZXGICPCKKZCLO-UHFFFAOYSA-N 0 3 450.649 1.794 50 0 JDAAHN CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC[C@H](c2cccc(OC)c2)N2CCCC2)c1 ZINC000022619064 520789331 /nfs/dbraw/zinc/78/93/31/520789331.db2.gz RDNMTIFEYSBDAP-JOCHJYFZSA-N 0 3 490.626 1.841 50 0 JDAAHN CCN(CC)S(=O)(=O)c1ccc(=O)n(CC(=O)NC[C@@H](c2cccc(OC)c2)N2CCCC2)c1 ZINC000022619066 520790368 /nfs/dbraw/zinc/79/03/68/520790368.db2.gz RDNMTIFEYSBDAP-QFIPXVFZSA-N 0 3 490.626 1.841 50 0 JDAAHN CCOC(=O)N1CCC(N2CCc3nnc(CNC(=O)c4ccccc4OC)n3CC2)CC1 ZINC000012329226 520925226 /nfs/dbraw/zinc/92/52/26/520925226.db2.gz AKJOKANCINHJRH-UHFFFAOYSA-N 0 3 456.547 1.696 50 0 JDAAHN CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CC[NH2+]CC3)c(C(=O)NCCOC)c2)cc1 ZINC000033121223 521209919 /nfs/dbraw/zinc/20/99/19/521209919.db2.gz WVQSYAFMHCPOAS-UHFFFAOYSA-N 0 3 462.572 1.672 50 0 JDAAHN CCOc1ccc(S(=O)(=O)[N-]c2ccc(N3CC[NH2+]CC3)c(C(=O)N3CCOCC3)c2)cc1 ZINC000033121227 521211650 /nfs/dbraw/zinc/21/16/50/521211650.db2.gz YOKUYZPRVXOAOL-UHFFFAOYSA-N 0 3 474.583 1.768 50 0 JDAAHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000018077739 521280682 /nfs/dbraw/zinc/28/06/82/521280682.db2.gz YGKUYTIWKMMRTN-MSOLQXFVSA-N 0 3 462.503 1.184 50 0 JDAAHN CCOC(=O)c1[nH]c(C)c(CCC(=O)N2CCC(C(=O)NCCCN3CCN(C)CC3)CC2)c1C ZINC000046046264 521364959 /nfs/dbraw/zinc/36/49/59/521364959.db2.gz NFRFWVJSMPQOEN-UHFFFAOYSA-N 0 3 489.661 1.733 50 0 JDAAHN CCOC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](C(=O)NCCCN3CCN(CC)CC3)C2)c1C ZINC000035482212 521377199 /nfs/dbraw/zinc/37/71/99/521377199.db2.gz FGQVEJCABLMPLT-FQEVSTJZSA-N 0 3 475.634 1.804 50 0 JDAAHN CCN1CCC[C@@H]1CNCC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 ZINC000022809395 521639643 /nfs/dbraw/zinc/63/96/43/521639643.db2.gz AKUZIUAZUFEOMO-LJQANCHMSA-N 0 3 479.647 1.320 50 0 JDAAHN CCN1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c([N-]S(=O)(=O)c3ccc(OC)cc3)c2)CC1 ZINC000033032977 521669981 /nfs/dbraw/zinc/66/99/81/521669981.db2.gz ZUPJSISIFQUQPC-UHFFFAOYSA-N 0 3 487.626 1.683 50 0 JDAAHN CCN1CCN(CCCNC(=O)c2cc(S(=O)(=O)N3CCc4ccccc43)cn2C)CC1 ZINC000020487916 521680664 /nfs/dbraw/zinc/68/06/64/521680664.db2.gz QKKINGQNGWGMCL-UHFFFAOYSA-N 0 3 459.616 1.534 50 0 JDAAHN CCN1CCN(CCCNC(=O)c2ccc(Cn3c4ccccc4n(CC)c(=O)c3=O)cc2)CC1 ZINC000033272615 521681188 /nfs/dbraw/zinc/68/11/88/521681188.db2.gz SUAMMUXNNRQYOI-UHFFFAOYSA-N 0 3 477.609 1.989 50 0 JDAAHN CCN1CCN(CCNC(=O)[C@@H]2CCCN(C(=O)c3[nH]c(C)c(C(=O)OC(C)C)c3C)C2)CC1 ZINC000035482253 521682985 /nfs/dbraw/zinc/68/29/85/521682985.db2.gz SRPWOYUYJORNQR-HXUWFJFHSA-N 0 3 475.634 1.803 50 0 JDAAHN CCN1CCN(c2ccc(NC(=O)CCCn3cnc4c3c(=O)n(C)c(=O)n4C)cc2C)CC1 ZINC000016300253 521698564 /nfs/dbraw/zinc/69/85/64/521698564.db2.gz HJFSFDNUTUHUKI-UHFFFAOYSA-N 0 3 467.574 1.303 50 0 JDAAHN CN(C)CCNC(=O)c1ncn2c1C(=O)N(C1CC1)[C@@](C)(C(=O)NCc1ccc(F)cc1)C2 ZINC000064954042 521787916 /nfs/dbraw/zinc/78/79/16/521787916.db2.gz PWZFLBGHYXMNLJ-HSZRJFAPSA-N 0 3 456.522 1.007 50 0 JDAAHN CN(C)CCNC(=O)c1ncn2c1C(=O)N(C1CC1)[C@](C)(C(=O)NCc1ccc(F)cc1)C2 ZINC000064954043 521788629 /nfs/dbraw/zinc/78/86/29/521788629.db2.gz PWZFLBGHYXMNLJ-QHCPKHFHSA-N 0 3 456.522 1.007 50 0 JDAAHN CN(C)CCNC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccccc2F)c1=O ZINC000036088176 521788666 /nfs/dbraw/zinc/78/86/66/521788666.db2.gz PREQZSPCXIUDIU-UHFFFAOYSA-N 0 3 479.434 1.892 50 0 JDAAHN COc1cc(C(=O)N(CCN2CCCC[C@H]2C)CC(=O)N2CCNCC2)cc(OC)c1OC ZINC000033032731 522062804 /nfs/dbraw/zinc/06/28/04/522062804.db2.gz RKZVULAIDZFENW-GOSISDBHSA-N 0 3 462.591 1.461 50 0 JDAAHN COc1ccc(-c2nnc3ccc(N4CCC(C(=O)NCCCN5CCN(C)CC5)CC4)nn32)cc1 ZINC000033260072 523266452 /nfs/dbraw/zinc/26/64/52/523266452.db2.gz VLJOSUBRTDCDEK-UHFFFAOYSA-N 0 3 492.628 1.770 50 0 JDAAHN CCn1c2ccccc2n(Cc2ccc(C(=O)NCCCN3CCN(C)CC3)cc2)c(=O)c1=O ZINC000033272608 523281730 /nfs/dbraw/zinc/28/17/30/523281730.db2.gz LKLDNNQEESNFAL-UHFFFAOYSA-N 0 3 463.582 1.599 50 0 JDAAHN COc1ccc(-n2nc(C(=O)NCCN(C)C)c(=O)n(Cc3cccc(Cl)c3)c2=O)cc1 ZINC000036087211 523342122 /nfs/dbraw/zinc/34/21/22/523342122.db2.gz VPNVTUKXWBPRCP-UHFFFAOYSA-N 0 3 457.918 1.396 50 0 JDAAHN CN1C(=O)c2cc(C(=O)NCCCN3CCc4ccccc4C3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021874409 523727454 /nfs/dbraw/zinc/72/74/54/523727454.db2.gz NACYSNABTZYOLR-MHZLTWQESA-N 0 3 492.624 1.964 50 0 JDAAHN CN1CCC(N2CCN(C(=O)C3CCN(S(=O)(=O)c4ccc(-c5cc[nH]n5)o4)CC3)CC2)CC1 ZINC000033262111 523771078 /nfs/dbraw/zinc/77/10/78/523771078.db2.gz GTFYUOIMMLJKOG-UHFFFAOYSA-N 0 3 490.630 1.309 50 0 JDAAHN CC[C@H](C(=O)NCCN1CCN(CC)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971067 523776472 /nfs/dbraw/zinc/77/64/72/523776472.db2.gz KTVZVZPVYKTWRU-OAQYLSRUSA-N 0 3 465.602 1.904 50 0 JDAAHN COCCN1CCC(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCCCC4)ccc3n2C)CC1 ZINC000048342955 523811783 /nfs/dbraw/zinc/81/17/83/523811783.db2.gz ZSQLHYNWLPGADW-UHFFFAOYSA-N 0 3 491.658 1.908 50 0 JDAAHN CCc1ccc(S(=O)(=O)N(CCCN2CCCCC2)CCC(=O)N2CCNCC2)cc1 ZINC000045945135 524010651 /nfs/dbraw/zinc/01/06/51/524010651.db2.gz QDQZBNUWWAHLFE-UHFFFAOYSA-N 0 3 450.649 1.938 50 0 JDAAHN CCc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)N[C@H]3CCS(=O)(=O)C3)cc2)N(C)C)cc1 ZINC000022684481 524029021 /nfs/dbraw/zinc/02/90/21/524029021.db2.gz FPOBXXAVNHXXCO-RBBKRZOGSA-N 0 3 493.651 1.747 50 0 JDAAHN CCc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)N(C)C)cc1 ZINC000022684477 524049205 /nfs/dbraw/zinc/04/92/05/524049205.db2.gz FPOBXXAVNHXXCO-IRLDBZIGSA-N 0 3 493.651 1.747 50 0 JDAAHN COc1ccccc1CNC(=O)[C@]1(C)Cn2cnc(C(=O)NCCN3CCCC3)c2C(=O)N1C1CC1 ZINC000064954842 524479855 /nfs/dbraw/zinc/47/98/55/524479855.db2.gz RROYOWUWBIIUJF-SANMLTNESA-N 0 3 494.596 1.411 50 0 JDAAHN COc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2C[C@H](C)C[C@@H](C)C2)cc1 ZINC000045945393 525012688 /nfs/dbraw/zinc/01/26/88/525012688.db2.gz WKZJXTWYJWYUIV-WOJBJXKFSA-N 0 3 466.648 1.486 50 0 JDAAHN COc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCCC[C@H]2C)cc1 ZINC000045945239 525012747 /nfs/dbraw/zinc/01/27/47/525012747.db2.gz FYSLLKDFTWGSEC-LJQANCHMSA-N 0 3 452.621 1.382 50 0 JDAAHN COc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2C[C@H](C)C[C@H](C)C2)cc1 ZINC000045945386 525013343 /nfs/dbraw/zinc/01/33/43/525013343.db2.gz WKZJXTWYJWYUIV-BGYRXZFFSA-N 0 3 466.648 1.486 50 0 JDAAHN COc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCCC[C@@H]2C)cc1 ZINC000045945242 525014303 /nfs/dbraw/zinc/01/43/03/525014303.db2.gz FYSLLKDFTWGSEC-IBGZPJMESA-N 0 3 452.621 1.382 50 0 JDAAHN COc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2[C@H](C)CCC[C@@H]2C)cc1 ZINC000045945482 525014660 /nfs/dbraw/zinc/01/46/60/525014660.db2.gz OYSGDORYLMQTIY-BGYRXZFFSA-N 0 3 466.648 1.771 50 0 JDAAHN 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/nfs/dbraw/zinc/68/03/71/521680371.db2.gz DXZLZIXSGDPTCS-UHFFFAOYSA-N 0 3 496.656 1.205 50 0 JDAAHN CCN1CCN(CCCNC(=O)[C@@H]2CCCN(c3nn4c(nc5c(c4=O)CCCC5)s3)C2)CC1 ZINC000021664019 521680727 /nfs/dbraw/zinc/68/07/27/521680727.db2.gz AECKSHSLSFXGAT-GOSISDBHSA-N 0 3 487.674 1.390 50 0 JDAAHN CCN1CCN(CCNC(=O)[C@H](C)n2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)CC1 ZINC000064971270 521682947 /nfs/dbraw/zinc/68/29/47/521682947.db2.gz NPAFOIPWXGSUJF-IBGZPJMESA-N 0 3 451.575 1.514 50 0 JDAAHN CCN1CCN(CCNC(=O)[C@H]2CCCN(C(=O)c3[nH]c(C)c(C(=O)OC(C)C)c3C)C2)CC1 ZINC000035482254 521683210 /nfs/dbraw/zinc/68/32/10/521683210.db2.gz SRPWOYUYJORNQR-FQEVSTJZSA-N 0 3 475.634 1.803 50 0 JDAAHN CCN1CCN(CCNS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)CC1 ZINC000040450547 521683986 /nfs/dbraw/zinc/68/39/86/521683986.db2.gz OQDPVYLCQIQMBY-UHFFFAOYSA-N 0 3 485.448 1.664 50 0 JDAAHN COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)c1cnsn1)CC2 ZINC000012245570 521776525 /nfs/dbraw/zinc/77/65/25/521776525.db2.gz FKONQSYPNSDPRI-UHFFFAOYSA-N 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CCn1c(N2CCC[C@H](C(=O)NCC3CCN(Cc4cccc(F)c4)CC3)C2)cc(=O)n(C)c1=O ZINC000035455409 523210473 /nfs/dbraw/zinc/21/04/73/523210473.db2.gz JDVVPAFOVOQQSA-NRFANRHFSA-N 0 3 485.604 1.951 50 0 JDAAHN CCn1c(N2CCC[C@@H](C(=O)NCC3CCN(Cc4ccccc4F)CC3)C2)cc(=O)n(C)c1=O ZINC000035455403 523210824 /nfs/dbraw/zinc/21/08/24/523210824.db2.gz MANPCRYBFFWGJX-OAQYLSRUSA-N 0 3 485.604 1.951 50 0 JDAAHN CC[C@H](C(=O)NCCCN1CCN(C)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971035 523774447 /nfs/dbraw/zinc/77/44/47/523774447.db2.gz GMDHEZVYPCLWPG-OAQYLSRUSA-N 0 3 465.602 1.904 50 0 JDAAHN COc1ccc(CN2C[C@H](C(=O)NC[C@@H]3CCCO3)C[C@H](CN3CCOCC3)C2)cc1OC ZINC000014744603 524041845 /nfs/dbraw/zinc/04/18/45/524041845.db2.gz DVQKVQTWLVRJFW-VSKRKVRLSA-N 0 3 461.603 1.769 50 0 JDAAHN C[C@@H]1CCCCN1CCNC(=O)CCC(=O)N1CCc2c(c(C(=O)N3CCCCC3)nn2C)C1 ZINC000035457786 524108241 /nfs/dbraw/zinc/10/82/41/524108241.db2.gz LXTJTDPALKHHGK-LJQANCHMSA-N 0 3 472.634 1.702 50 0 JDAAHN Cc1cc(C)c(S(=O)(=O)N(CCCN2CCCC2)CCC(=O)N2CCNCC2)cc1C ZINC000045945220 524313863 /nfs/dbraw/zinc/31/38/63/524313863.db2.gz JHWZJASNSCLMIN-UHFFFAOYSA-N 0 3 450.649 1.910 50 0 JDAAHN Cc1ccc(CNC(=O)[C@@]2(C)Cn3nc(C(=O)NCCN4CCCC4)cc3C(=O)N2C)cc1 ZINC000021877185 524545760 /nfs/dbraw/zinc/54/57/60/524545760.db2.gz GMMZACOHAAZJQI-XMMPIXPASA-N 0 3 452.559 1.178 50 0 JDAAHN COc1ccccc1N1CCN(c2ccc(=O)n(Cc3ccc(C(=O)NCCN(C)C)o3)n2)CC1 ZINC000021533342 524563532 /nfs/dbraw/zinc/56/35/32/524563532.db2.gz ZPXISIYJAXBOJR-UHFFFAOYSA-N 0 3 480.569 1.511 50 0 JDAAHN Cc1ccc(N(CC(=O)NCCCN2CCN(Cc3ccccc3)CC2)S(=O)(=O)N(C)C)cc1 ZINC000033269477 524892143 /nfs/dbraw/zinc/89/21/43/524892143.db2.gz GSTXNDSPWCHDFA-UHFFFAOYSA-N 0 3 487.670 1.932 50 0 JDAAHN COc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000045945389 525013107 /nfs/dbraw/zinc/01/31/07/525013107.db2.gz WKZJXTWYJWYUIV-PMACEKPBSA-N 0 3 466.648 1.486 50 0 JDAAHN Cc1ccccc1CN1CCCn2nc(C(=O)NCCC(=O)NCCN3CCCCC3)cc2C1=O ZINC000037577132 525139437 /nfs/dbraw/zinc/13/94/37/525139437.db2.gz HSWMVNOVFUUAIJ-UHFFFAOYSA-N 0 3 480.613 1.960 50 0 JDAAHN C[C@@H]1C[C@@H](C)CN(CCN(CCC(=O)N2CCNCC2)S(=O)(=O)c2ccc(F)cc2)C1 ZINC000045945376 525211189 /nfs/dbraw/zinc/21/11/89/525211189.db2.gz OXABUWHYFTZZKZ-RTBURBONSA-N 0 3 454.612 1.616 50 0 JDAAHN C[C@@H]1C[C@H](C)CN(CCN(CCC(=O)N2CCNCC2)S(=O)(=O)c2ccc(F)cc2)C1 ZINC000045945369 525383794 /nfs/dbraw/zinc/38/37/94/525383794.db2.gz OXABUWHYFTZZKZ-KDURUIRLSA-N 0 3 454.612 1.616 50 0 JDAAHN Cc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2C[C@@H](C)C[C@H](C)C2)cc1 ZINC000045945411 525511349 /nfs/dbraw/zinc/51/13/49/525511349.db2.gz AXIAISIXUGHTTL-SFTDATJTSA-N 0 3 450.649 1.786 50 0 JDAAHN COc1cccc(Cn2c(=O)c(C(=O)NCCN(C)C)nn(-c3cc(C)cc(C)c3)c2=O)c1 ZINC000036094095 526106074 /nfs/dbraw/zinc/10/60/74/526106074.db2.gz VLANKBVNXYWBPZ-UHFFFAOYSA-N 0 3 451.527 1.359 50 0 JDAAHN C[C@H]1CCCCN1CCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccccc1Cl ZINC000046141047 526249768 /nfs/dbraw/zinc/24/97/68/526249768.db2.gz 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CCn1c(SCC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)nc2ccccc2c1=O ZINC000004258138 554476720 /nfs/dbraw/zinc/47/67/20/554476720.db2.gz JGXWCZGVBQHYSS-UHFFFAOYSA-N 0 3 457.600 1.841 50 0 JDAAHN COc1ccc(CNC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@H](C)N)CC2)cc1 ZINC000008790811 554684019 /nfs/dbraw/zinc/68/40/19/554684019.db2.gz IQQTXPAGMXORCF-MBSDFSHPSA-N 0 3 466.582 1.625 50 0 biogenic JDAAHN COc1ccc(CC(=O)N[C@H](CCSC)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc1 ZINC000008915019 554808146 /nfs/dbraw/zinc/80/81/46/554808146.db2.gz KMDDZIVNDIHMSW-HXUWFJFHSA-N 0 3 471.627 1.862 50 0 JDAAHN CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@@H](O)CNC(CO)(CO)CO)cc21 ZINC000008934975 554829581 /nfs/dbraw/zinc/82/95/81/554829581.db2.gz MMZBWNTWESTRDG-FQEVSTJZSA-N 0 3 486.565 1.220 50 0 JDAAHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000008992147 554853107 /nfs/dbraw/zinc/85/31/07/554853107.db2.gz BZDCIORLSHSHTB-RBUKOAKNSA-N 0 3 468.514 1.022 50 0 JDAAHN 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N=C(NCCc1nnc2ccccn21)c1ccccc1S(=O)(=O)NCCc1nnc2ccccn21 ZINC000008941259 554832011 /nfs/dbraw/zinc/83/20/11/554832011.db2.gz YXAPJVFHMNPLPF-UHFFFAOYSA-N 0 3 489.565 1.451 50 0 JDAAHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(c3ncccn3)CC2)N[C@H]1c1ccc(OC)c(OC)c1 ZINC000008992144 554853010 /nfs/dbraw/zinc/85/30/10/554853010.db2.gz BZDCIORLSHSHTB-MOPGFXCFSA-N 0 3 468.514 1.022 50 0 JDAAHN COc1cc(C(=O)N[C@@H](C)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc(OC)c1OC ZINC000009130745 554930847 /nfs/dbraw/zinc/93/08/47/554930847.db2.gz BYWJAPVIMVTHFU-AWEZNQCLSA-N 0 3 457.531 1.217 50 0 JDAAHN CCN1CCN(c2ccc(NC(=O)CNS(=O)(=O)c3ccc4c(c3)OCCCO4)cc2)CC1 ZINC000009336866 555104698 /nfs/dbraw/zinc/10/46/98/555104698.db2.gz NMFHUYFUKYPMGT-UHFFFAOYSA-N 0 3 474.583 1.907 50 0 JDAAHN Cc1c(C)n2c(nc3c2c(=O)[nH]c(=O)n3C)n1CCCN1CCN(c2ccc(F)cc2)CC1 ZINC000009421529 555187477 /nfs/dbraw/zinc/18/74/77/555187477.db2.gz YRUFESZTDGSAPI-UHFFFAOYSA-N 0 3 453.522 1.644 50 0 JDAAHN 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CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@H]1c1ccccc1 ZINC000019899533 555535170 /nfs/dbraw/zinc/53/51/70/555535170.db2.gz ZITHJOUPPHLFMP-YADHBBJMSA-N 0 3 464.522 1.939 50 0 JDAAHN COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCCCN4CCN(C)CC4)cc3)c(=O)c2cc1OC ZINC000020117050 555654571 /nfs/dbraw/zinc/65/45/71/555654571.db2.gz GNIQQDDOLFXIJY-UHFFFAOYSA-N 0 3 495.580 1.123 50 0 JDAAHN CCOC(=O)C1C(CN2CCC3(CC2)OCCO3)=NC(=O)N[C@H]1c1cccc(OC)c1OC ZINC000020283694 555753203 /nfs/dbraw/zinc/75/32/03/555753203.db2.gz YJWXKKHCTBAYKS-IBGZPJMESA-N 0 3 461.515 1.714 50 0 JDAAHN O=C(CCNS(=O)(=O)c1ccc2[nH]c(=O)ccc2c1)NC1CCN(Cc2ccccc2)CC1 ZINC000020530397 555797220 /nfs/dbraw/zinc/79/72/20/555797220.db2.gz LXVYSRZGJVMVLW-UHFFFAOYSA-N 0 3 468.579 1.977 50 0 JDAAHN CCN1CCC[C@@H]1CNC(=O)c1nn(CCOC)c2c1CN(C(=O)Cc1ccc(OC)cc1)CC2 ZINC000014531412 555818722 /nfs/dbraw/zinc/81/87/22/555818722.db2.gz GAUUEZOEVNXSBB-HXUWFJFHSA-N 0 3 483.613 1.880 50 0 JDAAHN COc1cc(CN2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)cc2c1OCO2 ZINC000014535723 555824741 /nfs/dbraw/zinc/82/47/41/555824741.db2.gz WHWTZOXTKMTDLX-UHFFFAOYSA-N 0 3 494.548 1.751 50 0 JDAAHN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3cc(N4CCOCC4)nc(C)n3)CC2)cc1 ZINC000021794694 555856471 /nfs/dbraw/zinc/85/64/71/555856471.db2.gz NKYBGQQFFZYZPP-UHFFFAOYSA-N 0 3 460.560 1.091 50 0 JDAAHN CCN1CCN(c2ccc(NC(=O)CN3C(=O)N[C@@]4(CCOc5ccccc54)C3=O)cc2)CC1 ZINC000011945140 555869645 /nfs/dbraw/zinc/86/96/45/555869645.db2.gz MRFYJQGZLQWFOU-RUZDIDTESA-N 0 3 463.538 1.997 50 0 JDAAHN COc1cc(CN2CCc3nnc([C@@H](C)NC(=O)C4CCN(C)CC4)n3CC2)cc(OC)c1 ZINC000011970205 555873496 /nfs/dbraw/zinc/87/34/96/555873496.db2.gz QZBIOYRTZWLHHS-QGZVFWFLSA-N 0 3 456.591 1.873 50 0 JDAAHN CN(C)CCN1C(=O)C[C@@](CC(=O)N2CCN(c3ccccn3)CC2)(c2cccc(F)c2)C1=O ZINC000011975513 555875627 /nfs/dbraw/zinc/87/56/27/555875627.db2.gz IMHRVTRZBSJZPT-VWLOTQADSA-N 0 3 467.545 1.518 50 0 JDAAHN COc1ccc(CN2CCc3nnc([C@@H](C)NC(=O)C4CCN(C)CC4)n3CC2)cc1OC 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/nfs/dbraw/zinc/97/47/10/555974710.db2.gz ZRPLYUCEUWWVPY-MRXNPFEDSA-N 0 3 467.613 1.745 50 0 biogenic JDAAHN CCN1CCC[C@H]1CNC(=O)C1=C(C)C(=O)OC12CCN(S(=O)(=O)c1cccs1)CC2 ZINC000015731392 555974805 /nfs/dbraw/zinc/97/48/05/555974805.db2.gz ZRPLYUCEUWWVPY-INIZCTEOSA-N 0 3 467.613 1.745 50 0 biogenic JDAAHN COc1ccc(-c2noc(CN3CCC[C@@H](C(=O)NCCN4CCN(C)CC4)C3)n2)cc1OC ZINC000022937107 555989935 /nfs/dbraw/zinc/98/99/35/555989935.db2.gz RUNWBAXGLYPYJR-LJQANCHMSA-N 0 3 472.590 1.329 50 0 JDAAHN O=C(Cn1ncn2nc(-c3ccccc3)cc2c1=O)NCCCN1CCN(Cc2ccccc2)CC1 ZINC000022937625 555990656 /nfs/dbraw/zinc/99/06/56/555990656.db2.gz GOMZBKORIFLBLO-UHFFFAOYSA-N 0 3 485.592 1.882 50 0 JDAAHN CCN1CCN(Cc2ccc(NC(=O)Cn3cnc(S(=O)(=O)N4CCCCC4)c3)cc2)CC1 ZINC000022937473 555990666 /nfs/dbraw/zinc/99/06/66/555990666.db2.gz HQOZQSNXHFJKJF-UHFFFAOYSA-N 0 3 474.631 1.834 50 0 JDAAHN CCN1CCN(CCCNC(=O)CCc2nc3c(C)nn(-c4ccc(C)cc4)c3n(C)c2=O)CC1 ZINC000022937841 555990983 /nfs/dbraw/zinc/99/09/83/555990983.db2.gz 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Cc1ccc(S(=O)(=O)N(CCN2CCCC[C@H]2C)CCS(=O)(=O)N2CCNCC2)c(C)c1 ZINC000015869005 556047994 /nfs/dbraw/zinc/04/79/94/556047994.db2.gz KMYAXCQUKNOBRP-OAQYLSRUSA-N 0 3 486.704 1.404 50 0 JDAAHN COc1ccc(CN2C[C@H](C(=O)NC[C@H]3CCCO3)C[C@H](CN3CCN(C)CC3)C2)cc1OC ZINC000023353902 556048467 /nfs/dbraw/zinc/04/84/67/556048467.db2.gz JCPPOKNKOYEQGD-DNVJHFABSA-N 0 3 474.646 1.685 50 0 JDAAHN Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000012922619 556141419 /nfs/dbraw/zinc/14/14/19/556141419.db2.gz VJNCTBUNWMXNSI-FGZHOGPDSA-N 0 3 473.643 1.682 50 0 JDAAHN Cc1nc2ccc(S(=O)(=O)N3CCN(c4nc(C)cc(N5CCN(C)CC5)n4)CC3)cc2s1 ZINC000017012829 556203161 /nfs/dbraw/zinc/20/31/61/556203161.db2.gz WLCROXVTQKHNAP-UHFFFAOYSA-N 0 3 487.655 1.966 50 0 JDAAHN COc1ccc(C)cc1S(=O)(=O)N1CCN(c2nc(C)cc(N3CCN(C)CC3)n2)CC1 ZINC000017026489 556206084 /nfs/dbraw/zinc/20/60/84/556206084.db2.gz KYRXDBAECBXVNB-UHFFFAOYSA-N 0 3 460.604 1.365 50 0 JDAAHN 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/nfs/dbraw/zinc/61/04/30/525610430.db2.gz JBSOVOZQJKMOEW-UHFFFAOYSA-N 0 3 458.584 1.986 50 0 JDAAHN Cc1c2cnn(CC(=O)NCCCN3CCN(C)CC3)c(=O)c2c(C)n1Cc1ccccc1F ZINC000020417561 525993858 /nfs/dbraw/zinc/99/38/58/525993858.db2.gz FQZODKCESQUQNX-UHFFFAOYSA-N 0 3 468.577 1.756 50 0 JDAAHN C[C@H]1CCCCN1CCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccc(Cl)cc1 ZINC000046141063 526249062 /nfs/dbraw/zinc/24/90/62/526249062.db2.gz IXJFGEXWQJDDDH-SFHVURJKSA-N 0 3 457.040 1.892 50 0 JDAAHN O=C(NCc1ccc2c(c1)OCO2)c1coc(CN2CCN(C[C@H](O)CN3CCCCC3)CC2)n1 ZINC000034677220 526701366 /nfs/dbraw/zinc/70/13/66/526701366.db2.gz QMMWAAQXSRYILJ-HXUWFJFHSA-N 0 3 485.585 1.298 50 0 JDAAHN O=C(CN1CCCN(Cc2ccccc2)CC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000022798816 526745136 /nfs/dbraw/zinc/74/51/36/526745136.db2.gz MHSXNUOHOLXKFR-UHFFFAOYSA-N 0 3 474.602 1.867 50 0 JDAAHN Cc1nc(CC(=O)N2CCN(CCOc3cccc(CN(C)C[C@H]4CCC(=O)N4)c3)CC2)cs1 ZINC000012217989 526787905 /nfs/dbraw/zinc/78/79/05/526787905.db2.gz KQJXXYKGWAMWNJ-OAQYLSRUSA-N 0 3 485.654 1.928 50 0 JDAAHN Cn1c(=O)cc(N2CCC[C@H](C(=O)NCC3CCN(Cc4ccc(F)cc4)CC3)C2)n(C)c1=O ZINC000035455545 527029158 /nfs/dbraw/zinc/02/91/58/527029158.db2.gz SHRGPMLGBWNUOJ-FQEVSTJZSA-N 0 3 471.577 1.468 50 0 JDAAHN Cn1c(=O)cc(N2CCC(C(=O)NCC3CCN(Cc4ccc(F)cc4)CC3)CC2)n(C)c1=O ZINC000033124381 527029396 /nfs/dbraw/zinc/02/93/96/527029396.db2.gz YJLNXIZYCVCBGA-UHFFFAOYSA-N 0 3 471.577 1.468 50 0 JDAAHN Cn1c2ccccc2n(CCC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c(=O)c1=O ZINC000033272394 527112652 /nfs/dbraw/zinc/11/26/52/527112652.db2.gz SHWFEOYZWJBMFL-UHFFFAOYSA-N 0 3 463.582 1.414 50 0 JDAAHN O=C(Cn1c(=O)c2cccn2c2cccnc21)NCCCN1CCN(Cc2ccccc2)CC1 ZINC000020512321 527351244 /nfs/dbraw/zinc/35/12/44/527351244.db2.gz DZYGNYPIZNKNBW-UHFFFAOYSA-N 0 3 458.566 1.973 50 0 JDAAHN COc1ccc(C(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc1OC ZINC000008764906 554665345 /nfs/dbraw/zinc/66/53/45/554665345.db2.gz MLZIFJLNQNNIPT-SFHVURJKSA-N 0 3 487.626 1.942 50 0 biogenic JDAAHN C[C@H]1CCCCN1CCNC(=O)CN1C(=O)CSc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000008812318 554693503 /nfs/dbraw/zinc/69/35/03/554693503.db2.gz NYVGLFOMNZUDKZ-KRWDZBQOSA-N 0 3 496.655 1.137 50 0 JDAAHN NC(=O)C1(N2CCCCC2)CCN([C@H]2CC(=O)N(c3cccc(Br)c3)C2=O)CC1 ZINC000009008555 554862785 /nfs/dbraw/zinc/86/27/85/554862785.db2.gz GYKNAOQSLYYSJV-KRWDZBQOSA-N 0 3 463.376 1.887 50 0 JDAAHN COc1cc2oc(=O)c(CC(=O)N3CCN(CC(=O)NCCN(C)C)CC3)c(C)c2cc1Cl ZINC000009184136 554956461 /nfs/dbraw/zinc/95/64/61/554956461.db2.gz GVXQUOSQVVYMNH-UHFFFAOYSA-N 0 3 478.977 1.128 50 0 JDAAHN CCCCOC(=O)c1ccc(N2C(=O)C[C@@H](NCCc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000009237783 555012791 /nfs/dbraw/zinc/01/27/91/555012791.db2.gz OJAAAEUXGATUIA-HXUWFJFHSA-N 0 3 473.551 1.755 50 0 JDAAHN COc1ccc(CC(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc1 ZINC000009410314 555176428 /nfs/dbraw/zinc/17/64/28/555176428.db2.gz KMDDZIVNDIHMSW-FQEVSTJZSA-N 0 3 471.627 1.862 50 0 JDAAHN COc1ccc(CCNC(=O)CN2C(=O)NC3(CCN(Cc4ccccc4)CC3)C2=O)cc1OC ZINC000009419659 555186585 /nfs/dbraw/zinc/18/65/85/555186585.db2.gz SXKHFYUAIROHHP-UHFFFAOYSA-N 0 3 480.565 1.949 50 0 JDAAHN CC1CCN(CCNC(=O)C2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)CC1 ZINC000009677521 555401767 /nfs/dbraw/zinc/40/17/67/555401767.db2.gz AQKXEKWXVPBNKY-UHFFFAOYSA-N 0 3 451.618 1.940 50 0 JDAAHN CN(CCCNC(=O)CN(C)S(=O)(=O)c1ccc2c(c1)CCC(=O)N2)Cc1ccccc1 ZINC000009608505 555435954 /nfs/dbraw/zinc/43/59/54/555435954.db2.gz LDHOTHCRRJIJDT-UHFFFAOYSA-N 0 3 458.584 1.830 50 0 JDAAHN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3nc(C)cc(N4CCN(C)CC4)n3)CC2)cc1 ZINC000009620982 555456954 /nfs/dbraw/zinc/45/69/54/555456954.db2.gz CIFFJQUCXKEZOC-UHFFFAOYSA-N 0 3 473.603 1.006 50 0 JDAAHN Cc1cc(C)c(S(=O)(=O)N2CCCC[C@@H]2CCNC(=O)C(=O)NCCN(C)C)c(C)c1 ZINC000009745882 555477541 /nfs/dbraw/zinc/47/75/41/555477541.db2.gz ZWZGSOBTUJTASO-LJQANCHMSA-N 0 3 452.621 1.339 50 0 JDAAHN CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@H](O)CNC(CO)(CO)CO)cc21 ZINC000009805227 555516899 /nfs/dbraw/zinc/51/68/99/555516899.db2.gz JRTBBEJZMJSDQI-HXUWFJFHSA-N 0 3 486.565 1.469 50 0 JDAAHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccccc1 ZINC000019899529 555535135 /nfs/dbraw/zinc/53/51/35/555535135.db2.gz ZITHJOUPPHLFMP-FGZHOGPDSA-N 0 3 464.522 1.939 50 0 JDAAHN CC1CCN(CCNC(=O)[C@H]2CCCN(S(=O)(=O)c3cccc4nsnc43)C2)CC1 ZINC000009838302 555542675 /nfs/dbraw/zinc/54/26/75/555542675.db2.gz GCDGSNNAIVRAAH-INIZCTEOSA-N 0 3 451.618 1.940 50 0 JDAAHN CN(C)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCN(C(=O)c2c[nH]c3ccccc23)CC1 ZINC000013686573 555579971 /nfs/dbraw/zinc/57/99/71/555579971.db2.gz TXEIVWNZZISKSF-DEOSSOPVSA-N 0 3 490.608 1.924 50 0 JDAAHN Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCc1ccccc1CN1CCCCC1 ZINC000010283036 555673288 /nfs/dbraw/zinc/67/32/88/555673288.db2.gz VGUSTDZUBZDBHY-UHFFFAOYSA-N 0 3 460.600 1.962 50 0 JDAAHN CN(C)CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1C[C@H](O)COc1ccc(Cl)cc1Cl ZINC000010386212 555704386 /nfs/dbraw/zinc/70/43/86/555704386.db2.gz DYYLYGJFOHUVBM-ZDUSSCGKSA-N 0 3 485.372 1.154 50 0 JDAAHN CCOC(=O)C1C(CN2CCC3(CC2)OCCO3)=NC(=O)N[C@@H]1c1cccc(OC)c1OC ZINC000020283690 555753136 /nfs/dbraw/zinc/75/31/36/555753136.db2.gz YJWXKKHCTBAYKS-LJQANCHMSA-N 0 3 461.515 1.714 50 0 JDAAHN C[C@H](NC(=O)C(=O)NCCN(C)C)[C@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 ZINC000020288982 555759293 /nfs/dbraw/zinc/75/92/93/555759293.db2.gz JPKUFDMYNRZSTQ-LAUBAEHRSA-N 0 3 461.607 1.933 50 0 JDAAHN CN(CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1)Cc1ccccc1 ZINC000020327436 555773859 /nfs/dbraw/zinc/77/38/59/555773859.db2.gz WZQMLRWFTCLNRY-LJQANCHMSA-N 0 3 486.594 1.780 50 0 JDAAHN CCOc1cc(CN2CCc3nnc([C@@H](C)NC(=O)C4CCN(C)CC4)n3CC2)ccc1O ZINC000011782871 555813625 /nfs/dbraw/zinc/81/36/25/555813625.db2.gz SJOKABSMBKOOLB-QGZVFWFLSA-N 0 3 456.591 1.960 50 0 JDAAHN CCN1CCN(CCNC(=O)Cn2ccc3cc(S(=O)(=O)N4CCCCCC4)ccc32)CC1 ZINC000020562731 555814239 /nfs/dbraw/zinc/81/42/39/555814239.db2.gz BXURZMYXRXSTKB-UHFFFAOYSA-N 0 3 475.659 1.960 50 0 JDAAHN COc1ccc(OC)c(CN2CCc3nnc([C@H](C)NC(=O)C4CCN(C)CC4)n3CC2)c1 ZINC000011880295 555848260 /nfs/dbraw/zinc/84/82/60/555848260.db2.gz WWPIOASORNZAEA-KRWDZBQOSA-N 0 3 456.591 1.873 50 0 JDAAHN CCN(CC)C(=O)[C@@H]1CCCN(C(=O)C[C@]2(c3cccc(F)c3)CC(=O)N(CCN(C)C)C2=O)C1 ZINC000012036987 555890092 /nfs/dbraw/zinc/89/00/92/555890092.db2.gz SVFUHFORBMCAKJ-NIYFSFCBSA-N 0 3 488.604 1.881 50 0 JDAAHN O=C(CSc1nn2c(nc3c(c2=O)CN(CCc2ccccc2)CC3)s1)N1CCOCC1 ZINC000015414153 555905766 /nfs/dbraw/zinc/90/57/66/555905766.db2.gz SWIPFYGVFNGGER-UHFFFAOYSA-N 0 3 471.608 1.703 50 0 JDAAHN COc1cccc([C@@]2(CC(=O)N3CCN(c4ccccc4)C(=O)C3)CC(=O)N(CCN(C)C)C2=O)c1 ZINC000012283410 555948690 /nfs/dbraw/zinc/94/86/90/555948690.db2.gz KBBOBEZHRJUOCE-HHHXNRCGSA-N 0 3 492.576 1.519 50 0 JDAAHN CN1C(=O)c2cc(C(=O)NCCN3CCCCCC3)nn2C[C@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000015723819 555958772 /nfs/dbraw/zinc/95/87/72/555958772.db2.gz STKLFTFXVHNVHS-RUZDIDTESA-N 0 3 484.576 1.789 50 0 JDAAHN CCCN1CCN(CCCNC(=O)[C@@H]2CCCN(c3nnc(N4CCCC4=O)s3)C2)CC1 ZINC000022936262 555989011 /nfs/dbraw/zinc/98/90/11/555989011.db2.gz VYJLGYLYUJSUAL-GOSISDBHSA-N 0 3 463.652 1.415 50 0 JDAAHN CN1CCN(CCCNC(=O)CN2c3ccccc3N(C(=O)NCc3ccccc3)CC2=O)CC1 ZINC000022938050 555990959 /nfs/dbraw/zinc/99/09/59/555990959.db2.gz PGFBETGIZIYUGQ-UHFFFAOYSA-N 0 3 478.597 1.503 50 0 JDAAHN CN1CCC2(CC1)NC(=O)N(CN1CCN(Cc3ccc(Br)s3)CC1)C2=O ZINC000023257690 556036419 /nfs/dbraw/zinc/03/64/19/556036419.db2.gz AUIKWXKGAOCKTN-UHFFFAOYSA-N 0 3 456.410 1.602 50 0 JDAAHN Cc1ccc(S(=O)(=O)N(CCN2CCCC[C@H]2C)CCS(=O)(=O)N2CCNCC2)cc1C ZINC000015869007 556047949 /nfs/dbraw/zinc/04/79/49/556047949.db2.gz KWBWWYKDLGYEAW-OAQYLSRUSA-N 0 3 486.704 1.404 50 0 JDAAHN Cc1ccc(S(=O)(=O)N(CCN2CCCC[C@@H]2C)CCS(=O)(=O)N2CCNCC2)cc1C ZINC000015869008 556048033 /nfs/dbraw/zinc/04/80/33/556048033.db2.gz KWBWWYKDLGYEAW-NRFANRHFSA-N 0 3 486.704 1.404 50 0 JDAAHN Cc1ccc(C)c(S(=O)(=O)N(CCN2CCCC[C@H]2C)CCS(=O)(=O)N2CCNCC2)c1 ZINC000015869003 556048050 /nfs/dbraw/zinc/04/80/50/556048050.db2.gz ZEYMEEHPJULIFY-OAQYLSRUSA-N 0 3 486.704 1.404 50 0 JDAAHN COc1ccc(CN2C[C@H](C(=O)NC[C@@H]3CCCO3)C[C@H](CN3CCN(C)CC3)C2)cc1OC ZINC000023353899 556048554 /nfs/dbraw/zinc/04/85/54/556048554.db2.gz JCPPOKNKOYEQGD-ZLNRFVROSA-N 0 3 474.646 1.685 50 0 JDAAHN COc1cc2c(c(OC)c1OC)-c1ccc(NCCO)c(=O)cc1[C@@H](N(CCO)CCO)CC2 ZINC000012656336 556099079 /nfs/dbraw/zinc/09/90/79/556099079.db2.gz DIOAMXYXVOEUAF-FQEVSTJZSA-N 0 3 474.554 1.418 50 0 biogenic JDAAHN Cc1cc(N2CCN(C)CC2)nc(N2CCN(S(=O)(=O)c3ccc(Br)cc3)CC2)n1 ZINC000017012705 556202871 /nfs/dbraw/zinc/20/28/71/556202871.db2.gz AOXDPTNQGXSDAB-UHFFFAOYSA-N 0 3 495.447 1.810 50 0 JDAAHN CCOC(=O)[C@H]1C(=O)N=C(N2CCN(C(=O)OCC)CC2)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000018077734 556284461 /nfs/dbraw/zinc/28/44/61/556284461.db2.gz YGKUYTIWKMMRTN-QZTJIDSGSA-N 0 3 462.503 1.184 50 0 JDAAHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(c3ccccn3)CC2)N[C@@H]1c1ccc(OC)c(OC)c1 ZINC000018156284 556295937 /nfs/dbraw/zinc/29/59/37/556295937.db2.gz KGXYEEZLBCDRSB-LEWJYISDSA-N 0 3 467.526 1.627 50 0 JDAAHN O=C(CCn1c(=O)oc2cc(S(=O)(=O)N3CCCC3)ccc21)N1CCN(c2ccncc2)CC1 ZINC000013128502 556348063 /nfs/dbraw/zinc/34/80/63/556348063.db2.gz FQHNKTCEDOLNMM-UHFFFAOYSA-N 0 3 485.566 1.513 50 0 JDAAHN CC[NH+](CC)[C@@H](CNC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O)Cc1ccccc1 ZINC000031657810 556401293 /nfs/dbraw/zinc/40/12/93/556401293.db2.gz MCLQQYZYLMSHSD-OAQYLSRUSA-N 0 3 455.603 1.917 50 0 JDAAHN CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@@H]2C(=O)NC2CCN(C3CC3)CC2)c1 ZINC000032754648 556486820 /nfs/dbraw/zinc/48/68/20/556486820.db2.gz NNTNHIWJYUPPRP-HXUWFJFHSA-N 0 3 483.034 1.938 50 0 JDAAHN CN(C)S(=O)(=O)c1ccc(Cl)c(C(=O)N2CCC[C@H]2C(=O)NC2CCN(C3CC3)CC2)c1 ZINC000032754649 556486986 /nfs/dbraw/zinc/48/69/86/556486986.db2.gz NNTNHIWJYUPPRP-FQEVSTJZSA-N 0 3 483.034 1.938 50 0 JDAAHN CN1CCN(Cc2ccc(CNC(=O)C3=NN(c4ccc(F)cc4)[C@H](C(N)=O)C3)cc2)CC1 ZINC000032933057 556548266 /nfs/dbraw/zinc/54/82/66/556548266.db2.gz PSRCAWWKXXVIHG-QFIPXVFZSA-N 0 3 452.534 1.310 50 0 JDAAHN Cc1cc2c(cc1S(=O)(=O)N1CCC(C(=O)NCCN3CCC(C)CC3)CC1)O[C@@H](C)C(=O)N2 ZINC000032959062 556575372 /nfs/dbraw/zinc/57/53/72/556575372.db2.gz NJUIUGIJQHPVFS-SFHVURJKSA-N 0 3 492.642 1.963 50 0 JDAAHN Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc(N3CCN(Cc4ccccc4)CC3)cc1)c(=O)n2C ZINC000057281414 569595483 /nfs/dbraw/zinc/59/54/83/569595483.db2.gz WLIGOMOPHATWHH-UHFFFAOYSA-N 0 3 487.564 1.395 50 0 JDAAHN COC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1cccs1 ZINC000057415906 569601251 /nfs/dbraw/zinc/60/12/51/569601251.db2.gz OQLWGWZOJCVDRS-GOSISDBHSA-N 0 3 461.588 1.335 50 0 JDAAHN COC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@H]1c1cccs1 ZINC000057415907 569601263 /nfs/dbraw/zinc/60/12/63/569601263.db2.gz OQLWGWZOJCVDRS-SFHVURJKSA-N 0 3 461.588 1.335 50 0 JDAAHN Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc1 ZINC000008734007 569601726 /nfs/dbraw/zinc/60/17/26/569601726.db2.gz RPVROERWBNLCPQ-LJQANCHMSA-N 0 3 451.556 1.945 50 0 JDAAHN Cn1nnnc1SCC(=O)Nc1ccc(C(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1 ZINC000008734008 569601758 /nfs/dbraw/zinc/60/17/58/569601758.db2.gz RPVROERWBNLCPQ-IBGZPJMESA-N 0 3 451.556 1.945 50 0 JDAAHN CCN1CCN(CCCNC(=O)COCc2nnc(C(=O)Nc3ccc(C)cc3)s2)CC1 ZINC000032987483 569609503 /nfs/dbraw/zinc/60/95/03/569609503.db2.gz BOXBBNSQAGGMBL-UHFFFAOYSA-N 0 3 460.604 1.759 50 0 JDAAHN CCN1CCN(CCNC(=O)COCc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1 ZINC000032987625 569609557 /nfs/dbraw/zinc/60/95/57/569609557.db2.gz OTUMOYASFONRLJ-UHFFFAOYSA-N 0 3 450.540 1.200 50 0 JDAAHN CCN1CCN(CCCNC(=O)COCc2nnc(C(=O)Nc3ccc(OC)cc3)s2)CC1 ZINC000032987408 569609568 /nfs/dbraw/zinc/60/95/68/569609568.db2.gz BWZPRRGVPCVTKE-UHFFFAOYSA-N 0 3 476.603 1.459 50 0 JDAAHN CN1CCN(CCCNC(=O)COCc2nnc(C(=O)Nc3ccc(F)cc3)s2)CC1 ZINC000032987616 569609575 /nfs/dbraw/zinc/60/95/75/569609575.db2.gz OAKDMEHQHANAJY-UHFFFAOYSA-N 0 3 450.540 1.200 50 0 JDAAHN Cn1nc(C(=O)Nc2ccccc2)c2c1CCN(C(=O)CCC(=O)NCCCN1CCN(C)CC1)C2 ZINC000064565637 569619234 /nfs/dbraw/zinc/61/92/34/569619234.db2.gz RANNHJCDSHUSNS-UHFFFAOYSA-N 0 3 495.628 1.091 50 0 JDAAHN Cc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)n1 ZINC000033318532 569623283 /nfs/dbraw/zinc/62/32/83/569623283.db2.gz YCOGOIFLOPISJC-UHFFFAOYSA-N 0 3 450.996 1.701 50 0 JDAAHN Cc1nc(N2CCN(C)CC2)cc(N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)n1 ZINC000033318516 569623304 /nfs/dbraw/zinc/62/33/04/569623304.db2.gz SYWWCVIGHIGTKX-UHFFFAOYSA-N 0 3 450.996 1.701 50 0 JDAAHN O=C(CN1CCN(Cc2ccc(F)cc2)C(=O)C1=O)NC1CCN(Cc2ccccc2)CC1 ZINC000064888565 569642373 /nfs/dbraw/zinc/64/23/73/569642373.db2.gz SJCZQJQAWOWURC-UHFFFAOYSA-N 0 3 452.530 1.777 50 0 JDAAHN C[C@H](NC(=O)c1cc2n(n1)CCCN(Cc1ccc(F)cc1)C2=O)C(=O)NCCN1CCCCC1 ZINC000034678559 569642443 /nfs/dbraw/zinc/64/24/43/569642443.db2.gz DRGNOUGIJSGIIJ-SFHVURJKSA-N 0 3 484.576 1.789 50 0 JDAAHN CCN1CCN(CCCNC(=O)[C@H]2CCCN(c3nc4ccccc4n(CC)c3=O)C2)CC1 ZINC000064926697 569646902 /nfs/dbraw/zinc/64/69/02/569646902.db2.gz BDZDJAKUQKHORC-FQEVSTJZSA-N 0 3 454.619 1.777 50 0 JDAAHN C[C@H]1CCCCN1CCNC(=O)Cn1c(=O)c2cnc(-c3ccc(Cl)cc3)nc2n(C)c1=O ZINC000065057102 569654331 /nfs/dbraw/zinc/65/43/31/569654331.db2.gz YQVPMUOMEAWRNQ-HNNXBMFYSA-N 0 3 470.961 1.801 50 0 JDAAHN Cc1ccc(-c2ncc3c(=O)n(CC(=O)N4CCN(C5CCCCC5)CC4)c(=O)n(C)c3n2)cc1 ZINC000065057204 569654344 /nfs/dbraw/zinc/65/43/44/569654344.db2.gz VMSFEFRPVIJAMR-UHFFFAOYSA-N 0 3 476.581 1.943 50 0 JDAAHN Cc1noc(C)c1S(=O)(=O)N1CCC([C@@H](C)C(=O)NCCCN2CCN(C)CC2)CC1 ZINC000065061507 569655384 /nfs/dbraw/zinc/65/53/84/569655384.db2.gz ALVWIOPKXQSYJU-MRXNPFEDSA-N 0 3 455.625 1.082 50 0 JDAAHN Cc1ccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(CC(=O)N2CCN(C4CCCC4)CC2)C3)cc1 ZINC000034792018 569660469 /nfs/dbraw/zinc/66/04/69/569660469.db2.gz XEDNQEKRDNSNQV-QHCPKHFHSA-N 0 3 451.571 1.874 50 0 JDAAHN Cc1nc(N2CCCCC2)cc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)n1 ZINC000065365647 569675457 /nfs/dbraw/zinc/67/54/57/569675457.db2.gz CCPSCSLRQUBATP-UHFFFAOYSA-N 0 3 472.615 1.988 50 0 JDAAHN COc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCC(CN2C[C@H](C)O[C@@H](C)C2)CC1 ZINC000065494784 569675616 /nfs/dbraw/zinc/67/56/16/569675616.db2.gz VMEUNRVWMXUCRU-OALUTQOASA-N 0 3 495.642 1.678 50 0 JDAAHN CCN1CCN(CCNC(=O)c2ccc(-c3ccc(S(=O)(=O)N4CCOCC4)s3)cc2)CC1 ZINC000035257902 569678829 /nfs/dbraw/zinc/67/88/29/569678829.db2.gz UVIKVNJURNCQCE-UHFFFAOYSA-N 0 3 492.667 1.803 50 0 JDAAHN Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1CN(C)CC(=O)N[C@@H]1CCN(Cc2ccccc2)C1 ZINC000035264442 569679109 /nfs/dbraw/zinc/67/91/09/569679109.db2.gz VJNCTBUNWMXNSI-YADHBBJMSA-N 0 3 473.643 1.682 50 0 JDAAHN CCOC(=O)C1=C(CN2CCC(C(N)=O)(N3CCCCC3)CC2)NC(=O)N[C@@H]1c1ccccc1OC ZINC000067287473 569684553 /nfs/dbraw/zinc/68/45/53/569684553.db2.gz XQYWFBBSRNZLKU-JOCHJYFZSA-N 0 3 499.612 1.672 50 0 JDAAHN CC[C@@H]1Oc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NCCN(C)C)C3)c(C)cc2NC1=O ZINC000035379265 569686487 /nfs/dbraw/zinc/68/64/87/569686487.db2.gz CBFCSJKHXAYJQT-RDJZCZTQSA-N 0 3 452.577 1.183 50 0 JDAAHN Cc1nc(N2CCCC2)cc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)C)cc3)CC2)n1 ZINC000067613594 569688738 /nfs/dbraw/zinc/68/87/38/569688738.db2.gz XGIACBAPCCOQQN-UHFFFAOYSA-N 0 3 458.588 1.598 50 0 JDAAHN C[C@@H]1CCCCN1CCN(CCC(=O)N1CCNCC1)S(=O)(=O)c1ccc(F)c(F)c1 ZINC000035401463 569690837 /nfs/dbraw/zinc/69/08/37/569690837.db2.gz LSDXHEBWBNFYQO-QGZVFWFLSA-N 0 3 458.575 1.652 50 0 JDAAHN CC1CCN(CCNC(=O)C2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CO4)CC2)CC1 ZINC000035422183 569692535 /nfs/dbraw/zinc/69/25/35/569692535.db2.gz VDYPNQYGMWEMEP-UHFFFAOYSA-N 0 3 464.588 1.266 50 0 JDAAHN COc1cc(C(=O)N(CCC(=O)N2CCNCC2)CCN2CCCC[C@@H]2C)cc(OC)c1OC ZINC000035422047 569692547 /nfs/dbraw/zinc/69/25/47/569692547.db2.gz JNOVCAGGZQSRGG-IBGZPJMESA-N 0 3 476.618 1.851 50 0 JDAAHN CC1CCN(S(=O)(=O)c2ccc(-c3nnc(C(=O)NCCCN4CCN(C)CC4)o3)cc2)CC1 ZINC000035527867 569699574 /nfs/dbraw/zinc/69/95/74/569699574.db2.gz FBYGYOFJBRKYAW-UHFFFAOYSA-N 0 3 490.630 1.525 50 0 JDAAHN CCN1CCC(N(C)C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3N2CN2C(=O)C(=O)N(CC(C)C)C2=O)CC1 ZINC000072240537 569701102 /nfs/dbraw/zinc/70/11/02/569701102.db2.gz BTXTUSMMHSZBPV-GIVPXCGWSA-N 0 3 475.634 1.967 50 0 JDAAHN CCN(CCC(=O)NCCN(C)C)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O ZINC000035834445 569713199 /nfs/dbraw/zinc/71/31/99/569713199.db2.gz JPMUVXAVXCLJIY-UHFFFAOYSA-N 0 3 454.575 1.459 50 0 JDAAHN CN(C)CCNC(=O)[C@@H]1COC2(CCN(C(=O)c3ccccc3F)CC2)N1C(=O)c1ccco1 ZINC000096210119 569737990 /nfs/dbraw/zinc/73/79/90/569737990.db2.gz DGHOWTGQWFNOLV-IBGZPJMESA-N 0 3 472.517 1.570 50 0 JDAAHN Cc1ccc([C@H]2Cn3nnc(C(=O)N4CCC(C(=O)NC5CCN(C)CC5)CC4)c3CO2)cc1 ZINC000097161388 569744723 /nfs/dbraw/zinc/74/47/23/569744723.db2.gz HGKKQYQRWXLLAY-JOCHJYFZSA-N 0 3 466.586 1.921 50 0 JDAAHN CCN1CCN(c2ncc(-c3cc(=O)[nH]c(N4CCN(Cc5ccccc5)CC4)n3)c(C)n2)CC1 ZINC000036235766 569757617 /nfs/dbraw/zinc/75/76/17/569757617.db2.gz MULAAZUYVYTBRJ-UHFFFAOYSA-N 0 3 474.613 1.999 50 0 JDAAHN COCCCN(Cc1c(-c2ccccc2)noc1N1CCN(C)CC1)C[C@H](O)CN1CCOCC1 ZINC000036313510 569760794 /nfs/dbraw/zinc/76/07/94/569760794.db2.gz NYMYWJFLOIOZLS-HSZRJFAPSA-N 0 3 487.645 1.625 50 0 JDAAHN CN(C)CCN(Cc1c(-c2ccccc2)noc1N1CCN(C)CC1)C[C@H](O)CN1CCOCC1 ZINC000036313516 569760818 /nfs/dbraw/zinc/76/08/18/569760818.db2.gz XPTGGFKWUFMEAF-HSZRJFAPSA-N 0 3 486.661 1.150 50 0 JDAAHN NC(=O)C1(N2CCCCC2)CCN([C@@H]2CC(=O)N(c3cccc(Br)c3)C2=O)CC1 ZINC000100901217 569774759 /nfs/dbraw/zinc/77/47/59/569774759.db2.gz GYKNAOQSLYYSJV-QGZVFWFLSA-N 0 3 463.376 1.887 50 0 JDAAHN O=c1occ(CN2CCN(c3ccccc3)CC2)c([O-])c1CN1CC[NH+](C2CCOCC2)CC1 ZINC000101373651 569794961 /nfs/dbraw/zinc/79/49/61/569794961.db2.gz KUNRECWMNVRNOZ-UHFFFAOYSA-N 0 3 468.598 1.964 50 0 JDAAHN COCCN(CCC(=O)NCCN(C)C)C(=O)c1cc2n(n1)CCCN(Cc1ccccc1)C2=O ZINC000037576944 569796227 /nfs/dbraw/zinc/79/62/27/569796227.db2.gz KLBCZAIIXQBCEY-UHFFFAOYSA-N 0 3 484.601 1.086 50 0 JDAAHN Cc1ccccc1CN1CCCn2nc(C(=O)NCCC(=O)NCCN3CCCC3)cc2C1=O ZINC000037578654 569796331 /nfs/dbraw/zinc/79/63/31/569796331.db2.gz RTUVBZSWTNULJN-UHFFFAOYSA-N 0 3 466.586 1.570 50 0 JDAAHN COc1cccc(N2CCN(Cc3coc(=O)c(CN4CC[NH+](C5CCOCC5)CC4)c3[O-])CC2)c1 ZINC000101412848 569797235 /nfs/dbraw/zinc/79/72/35/569797235.db2.gz ONUAIWJFEXXGAC-UHFFFAOYSA-N 0 3 498.624 1.973 50 0 JDAAHN CC(C)CN1CCO[C@@H](CNC(=O)c2ccc(C(=O)NC[C@H]3CN(CC(C)C)CCO3)cc2)C1 ZINC000105139162 569852738 /nfs/dbraw/zinc/85/27/38/569852738.db2.gz AFZVDOCHYCRZHR-ZEQRLZLVSA-N 0 3 474.646 1.860 50 0 JDAAHN CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000245325192 570064086 /nfs/dbraw/zinc/06/40/86/570064086.db2.gz CXBGOBGJHGGWIE-OZCANKJTSA-N 0 3 456.539 1.641 50 0 JDAAHN CC[C@]12C=CCN3CC[C@]4(c5ccc(OC)cc5N(C)[C@@H]4[C@](O)(C(=O)OC)[C@H]1OC(C)=O)[C@@H]32 ZINC000251974236 570079617 /nfs/dbraw/zinc/07/96/17/570079617.db2.gz CXBGOBGJHGGWIE-LLGHXGDHSA-N 0 3 456.539 1.641 50 0 JDAAHN COc1cccc([C@]2(CC(=O)N3CCN(C4CCCC4)CC3)CC(=O)N(CCN(C)C)C2=O)c1 ZINC000299763512 570174920 /nfs/dbraw/zinc/17/49/20/570174920.db2.gz OBWNRFISPLCUIC-SANMLTNESA-N 0 3 470.614 1.730 50 0 JDAAHN CC[C@H](O)C1CCN(C(=O)C[C@@]2(c3cccc(OC)c3)CC(=O)N(CCN(C)C)C2=O)CC1 ZINC000299766862 570175304 /nfs/dbraw/zinc/17/53/04/570175304.db2.gz GLCRRGISABXGHA-OFVILXPXSA-N 0 3 459.587 1.653 50 0 JDAAHN O=C(CSC1=Nc2ccccc2C2=NC(CC(=O)NCc3ccco3)C(=O)N21)NC[C@H]1CCCO1 ZINC000004100021 194377216 /nfs/dbraw/zinc/37/72/16/194377216.db2.gz FONXWCCPBAKHQH-VQIMIIECSA-N 0 3 495.561 1.973 50 0 JDAAHN COC(=O)C1=C(N)Oc2cc(C)n(CCN(C)C)c(=O)c2[C@]12c1ccccc1N(C(C)C)C2=O ZINC000009742850 194936752 /nfs/dbraw/zinc/93/67/52/194936752.db2.gz NHLOHTWVWIVTMS-RUZDIDTESA-N 0 3 466.538 1.495 50 0 JDAAHN O=C(CCC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1)N[C@H]1CCN(Cc2ccccc2)C1 ZINC000012683883 195085301 /nfs/dbraw/zinc/08/53/01/195085301.db2.gz FDJRFBMRNADSFY-QFIPXVFZSA-N 0 3 484.622 1.690 50 0 JDAAHN O=C(CN1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1)NC1CCN(Cc2ccccc2)CC1 ZINC000012774267 195119682 /nfs/dbraw/zinc/11/96/82/195119682.db2.gz YXGSNCUXQWFWMC-RUZDIDTESA-N 0 3 478.593 1.751 50 0 JDAAHN COc1ccccc1CNC(=O)[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)C(C)C ZINC000012867284 195162005 /nfs/dbraw/zinc/16/20/05/195162005.db2.gz LPMYZULMHBISPK-PZJWPPBQSA-N 0 3 478.659 1.771 50 0 biogenic JDAAHN COc1ccc(CNC(=O)[C@H](C)NC(=O)C2CCN(C(=O)[C@@H](N)CCSC)CC2)cc1 ZINC000012874879 195165330 /nfs/dbraw/zinc/16/53/30/195165330.db2.gz PDZYFGNOSMRVJC-KXBFYZLASA-N 0 3 450.605 1.135 50 0 biogenic JDAAHN COc1ccccc1CNC(=O)[C@@H](NC(=O)C1CCN(C(=O)[C@@H](N)CCSC)CC1)C(C)C ZINC000012877012 195166681 /nfs/dbraw/zinc/16/66/81/195166681.db2.gz LPMYZULMHBISPK-FPOVZHCZSA-N 0 3 478.659 1.771 50 0 biogenic JDAAHN CN1CCN(CCCNC(=O)CN2c3cc(C(=O)N4CCCC4)ccc3N3CCCC[C@H]3C2=O)CC1 ZINC000021942347 195339561 /nfs/dbraw/zinc/33/95/61/195339561.db2.gz YZNGRYXXCKUTKG-QHCPKHFHSA-N 0 3 496.656 1.382 50 0 JDAAHN CCN1CCN(CCNC(=O)CN2c3cc(C(=O)N4CCCC4)ccc3N3CCCC[C@H]3C2=O)CC1 ZINC000021942353 195339582 /nfs/dbraw/zinc/33/95/82/195339582.db2.gz VIYFONUENRTMPZ-QHCPKHFHSA-N 0 3 496.656 1.382 50 0 JDAAHN Cn1c2ccccc2n(CC(=O)NCCCN(Cc2cccs2)C[C@@H]2CCCO2)c(=O)c1=O ZINC000021943829 195340029 /nfs/dbraw/zinc/34/00/29/195340029.db2.gz GSEIMRFLFYDBQJ-SFHVURJKSA-N 0 3 470.595 1.949 50 0 JDAAHN CCN(CC)CCNC(=O)C(=O)NC[C@@H](c1cccnc1)N1CCN(c2ccccc2)CC1 ZINC000058133800 195365334 /nfs/dbraw/zinc/36/53/34/195365334.db2.gz RPYKHIPWOARPOF-QHCPKHFHSA-N 0 3 452.603 1.519 50 0 JDAAHN CCCN1CCN(CCCNC(=O)CCCN2c3cc(-c4cccn4C)nn3CCC2=O)CC1 ZINC000021644869 195319605 /nfs/dbraw/zinc/31/96/05/195319605.db2.gz FBFONPYHJHCAAD-UHFFFAOYSA-N 0 3 469.634 1.939 50 0 JDAAHN CC(C)Cc1ccc(S(=O)(=O)N(CCCN2CCCC2)CC(=O)N2CCNCC2)cc1 ZINC000045974733 519440994 /nfs/dbraw/zinc/44/09/94/519440994.db2.gz OYUUYNNBAHKWQJ-UHFFFAOYSA-N 0 3 450.649 1.794 50 0 JDAAHN CC(C)c1ccc(S(=O)(=O)N(CCCN2CCN(C)CC2)CCC(=O)N2CCNCC2)cc1 ZINC000045945061 519838427 /nfs/dbraw/zinc/83/84/27/519838427.db2.gz SBCHZRMFMKSYDQ-UHFFFAOYSA-N 0 3 479.691 1.260 50 0 JDAAHN CCCN1CCN(CCCNC(=O)C2CCN(c3nc4cccnc4n(CC)c3=O)CC2)CC1 ZINC000033258976 519857640 /nfs/dbraw/zinc/85/76/40/519857640.db2.gz GCSQRZKHMNZBHX-UHFFFAOYSA-N 0 3 469.634 1.562 50 0 JDAAHN CCCCN(C)CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1 ZINC000008603725 520405750 /nfs/dbraw/zinc/40/57/50/520405750.db2.gz XOOMFNKBMNTCKI-MRXNPFEDSA-N 0 3 452.577 1.380 50 0 JDAAHN CCN(CC)CCNC(=O)c1cn(CC)c2ccc(S(=O)(=O)N3CCOCC3)cc2c1=O ZINC000008596554 520684100 /nfs/dbraw/zinc/68/41/00/520684100.db2.gz BDQDLQJCNOQBCG-UHFFFAOYSA-N 0 3 464.588 1.114 50 0 JDAAHN CCC[C@H](C)N1CCN(C(=O)CN(C)S(=O)(=O)c2cc3c(cc2Cl)NC(=O)CO3)CC1 ZINC000021653011 521038253 /nfs/dbraw/zinc/03/82/53/521038253.db2.gz TYJAAUTUOAPNHD-AWEZNQCLSA-N 0 3 472.995 1.624 50 0 JDAAHN CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(N3CC[NH2+]CC3)c(C(=O)NCCOC)c2)cc1 ZINC000033121173 521217365 /nfs/dbraw/zinc/21/73/65/521217365.db2.gz ZAOIOMMMOPKBJD-UHFFFAOYSA-N 0 3 489.598 1.622 50 0 JDAAHN CCN1CCC[C@@H]1CN(CC(=O)N1CCNCC1)S(=O)(=O)c1cc(Cl)ccc1OC ZINC000045974512 521632906 /nfs/dbraw/zinc/63/29/06/521632906.db2.gz PDERDZLDLLMRNM-QGZVFWFLSA-N 0 3 459.012 1.255 50 0 JDAAHN CCN1CCC[C@@H]1CN(CC(=O)N1CCNCC1)S(=O)(=O)c1ccc(CC(C)C)cc1 ZINC000045974516 521633715 /nfs/dbraw/zinc/63/37/15/521633715.db2.gz WDINELULRMPZKN-OAQYLSRUSA-N 0 3 450.649 1.792 50 0 JDAAHN CCN1CCC[C@@H]1CNC(=O)CC1CCN(S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)CC1 ZINC000065085659 521635080 /nfs/dbraw/zinc/63/50/80/521635080.db2.gz RGAWMFQKKKHUHF-OAQYLSRUSA-N 0 3 476.643 1.987 50 0 JDAAHN CCN1CCC[C@H]1CN(CCS(=O)(=O)N1CCNCC1)C(=O)CCc1ccc(OC)cc1 ZINC000046140969 521653445 /nfs/dbraw/zinc/65/34/45/521653445.db2.gz IMTATSDEPGLPDU-NRFANRHFSA-N 0 3 466.648 1.176 50 0 JDAAHN CCN1CCN(C(=O)c2ccc(N3CC[NH2+]CC3)c([N-]S(=O)(=O)c3ccc(F)cc3)c2)CC1 ZINC000033032946 521669580 /nfs/dbraw/zinc/66/95/80/521669580.db2.gz IJFGBIDZMACRSB-UHFFFAOYSA-N 0 3 475.590 1.814 50 0 JDAAHN CCN1CCN(CCCNC(=O)[C@H]2CCCN(c3nn4c(nc5c(c4=O)CCCC5)s3)C2)CC1 ZINC000021664021 521680765 /nfs/dbraw/zinc/68/07/65/521680765.db2.gz AECKSHSLSFXGAT-SFHVURJKSA-N 0 3 487.674 1.390 50 0 JDAAHN CCN1CCN(CCNC(=O)Cn2c3ccccc3n(Cc3ccc(Cl)cc3)c(=O)c2=O)CC1 ZINC000033068601 521682981 /nfs/dbraw/zinc/68/29/81/521682981.db2.gz VYRHPZIRNNKMSR-UHFFFAOYSA-N 0 3 484.000 1.619 50 0 JDAAHN CCN1CCN(CCNC(=O)[C@@H](C)n2nc(C)c3nn(-c4ccccc4)c(C)c3c2=O)CC1 ZINC000064971268 521683028 /nfs/dbraw/zinc/68/30/28/521683028.db2.gz NPAFOIPWXGSUJF-LJQANCHMSA-N 0 3 451.575 1.514 50 0 JDAAHN CCN1CCN(CCNC(=O)c2cccc(-c3ccc(S(=O)(=O)N4CCOCC4)s3)c2)CC1 ZINC000064999980 521683980 /nfs/dbraw/zinc/68/39/80/521683980.db2.gz STFKTLNIDAREOE-UHFFFAOYSA-N 0 3 492.667 1.803 50 0 JDAAHN COC(=O)c1c(OCCN2CCCCC2)cc(=O)n2c1CCN(C(=O)c1cc(C)n(C)n1)CC2 ZINC000014879783 521776499 /nfs/dbraw/zinc/77/64/99/521776499.db2.gz HJSPHIKVAXLOJN-UHFFFAOYSA-N 0 3 471.558 1.240 50 0 JDAAHN CN(C)CCNC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)n(Cc2ccc(F)cc2)c1=O ZINC000036088146 521789169 /nfs/dbraw/zinc/78/91/69/521789169.db2.gz OXZBYTLVVGVVJR-UHFFFAOYSA-N 0 3 479.434 1.892 50 0 JDAAHN CC[C@@H](C(=O)NCCN1CCN(CC)CC1)n1nc(C)c2nn(-c3ccccc3)c(C)c2c1=O ZINC000064971064 521841964 /nfs/dbraw/zinc/84/19/64/521841964.db2.gz KTVZVZPVYKTWRU-NRFANRHFSA-N 0 3 465.602 1.904 50 0 JDAAHN COC(=O)c1ccc(CN2CCC3(CC2)C(=O)N(CC(N)=O)C(=O)N3CCc2ccccc2)cc1 ZINC000014743724 522006091 /nfs/dbraw/zinc/00/60/91/522006091.db2.gz ZOZJTMYZNKOEBR-UHFFFAOYSA-N 0 3 478.549 1.800 50 0 JDAAHN CCn1c2ccccc2n(CC(=O)NCCCN2CCN(Cc3ccccc3)CC2)c(=O)c1=O ZINC000033068492 523280924 /nfs/dbraw/zinc/28/09/24/523280924.db2.gz KTWNNKUZSPZHEY-UHFFFAOYSA-N 0 3 463.582 1.507 50 0 JDAAHN CN1C(=O)c2cc(C(=O)NCCCN3CCc4ccccc4C3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021874412 523727770 /nfs/dbraw/zinc/72/77/70/523727770.db2.gz NACYSNABTZYOLR-HHHXNRCGSA-N 0 3 492.624 1.964 50 0 JDAAHN CN1C(=O)c2cc(C(=O)NCCN3CCCC3)nn2C[C@]1(C)C(=O)NCc1ccc(F)cc1 ZINC000021876767 523729533 /nfs/dbraw/zinc/72/95/33/523729533.db2.gz ASHWSEBAYDPGLE-HSZRJFAPSA-N 0 3 456.522 1.009 50 0 JDAAHN CC[C@@]12C=CCN3CC[C@@]4(c5ccc(OC)cc5N(C)[C@H]4[C@@](O)(C(=O)OC)[C@@H]1OC(C)=O)[C@@H]32 ZINC000013783878 523747832 /nfs/dbraw/zinc/74/78/32/523747832.db2.gz CXBGOBGJHGGWIE-GYYXJGOXSA-N 0 3 456.539 1.641 50 0 biogenic JDAAHN CN1CCC(N2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4ccc(-c5cc[nH]n5)o4)C3)CC2)CC1 ZINC000033262304 523770963 /nfs/dbraw/zinc/77/09/63/523770963.db2.gz NWZQXDMYFZYMFL-SFHVURJKSA-N 0 3 490.630 1.309 50 0 JDAAHN CCc1ccc(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCCC[C@@H]2C)cc1 ZINC000045945293 524010630 /nfs/dbraw/zinc/01/06/30/524010630.db2.gz IAVXNLWUYUKFBV-FQEVSTJZSA-N 0 3 450.649 1.936 50 0 JDAAHN COc1ccc(CN2C[C@H](C(=O)NC[C@H]3CCCO3)C[C@H](CN3CCOCC3)C2)cc1OC ZINC000014744604 524042190 /nfs/dbraw/zinc/04/21/90/524042190.db2.gz DVQKVQTWLVRJFW-YPAWHYETSA-N 0 3 461.603 1.769 50 0 JDAAHN C[C@@H]1CCCCN1CCN(CCS(=O)(=O)N1CCNCC1)C(=O)c1ccc(Cl)cc1 ZINC000046141062 524108680 /nfs/dbraw/zinc/10/86/80/524108680.db2.gz IXJFGEXWQJDDDH-GOSISDBHSA-N 0 3 457.040 1.892 50 0 JDAAHN Cc1ccc(C)c(S(=O)(=O)N(CCCN2CCCCC2)CCC(=O)N2CCNCC2)c1 ZINC000045945107 524185692 /nfs/dbraw/zinc/18/56/92/524185692.db2.gz RGPMCZBTUJPOLK-UHFFFAOYSA-N 0 3 450.649 1.992 50 0 JDAAHN Cc1cc(C)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCCCC2)cc1C ZINC000045945335 524313201 /nfs/dbraw/zinc/31/32/01/524313201.db2.gz PTLAGGXBAATIFU-UHFFFAOYSA-N 0 3 450.649 1.910 50 0 JDAAHN Cc1ccc(CN2CCC(CNC(=O)[C@@H]3CCCN(c4cc(=O)n(C)c(=O)n4C)C3)CC2)cc1 ZINC000035455517 524438577 /nfs/dbraw/zinc/43/85/77/524438577.db2.gz SBXVVFHAUYZDJL-JOCHJYFZSA-N 0 3 467.614 1.637 50 0 JDAAHN COc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@H](C(=O)NCCN4CCCC4)C3)s2)cc1 ZINC000033263521 524657010 /nfs/dbraw/zinc/65/70/10/524657010.db2.gz RXQHBLBGNZZQFE-INIZCTEOSA-N 0 3 486.598 1.863 50 0 JDAAHN COc1ccc(OC)c(S(=O)(=O)N(CCC(=O)N2CCNCC2)CCN2CCCCC2)c1 ZINC000045945309 524872357 /nfs/dbraw/zinc/87/23/57/524872357.db2.gz CHQCMNKFTWHCGR-UHFFFAOYSA-N 0 3 468.620 1.002 50 0 JDAAHN CS(=O)(=O)Nc1cc(C(=O)N2CCN(Cc3ccccc3F)CC2)ccc1N1CCNCC1 ZINC000033264019 525214265 /nfs/dbraw/zinc/21/42/65/525214265.db2.gz VVWDLGFFUIUABW-UHFFFAOYSA-N 0 3 475.590 1.565 50 0 JDAAHN Cc1ccc(S(=O)(=O)N(CCCN2CCCCC2)CCC(=O)N2CCNCC2)cc1C ZINC000045945123 525511311 /nfs/dbraw/zinc/51/13/11/525511311.db2.gz WTWWGECUTZATCJ-UHFFFAOYSA-N 0 3 450.649 1.992 50 0 JDAAHN COc1cccc(S(=O)(=O)[N-]c2ccc(N3CC[NH2+]CC3)c(C(=O)NC[C@@H]3CCCO3)c2)c1 ZINC000033121323 526244495 /nfs/dbraw/zinc/24/44/95/526244495.db2.gz RKZILKYJWPFDMM-IBGZPJMESA-N 0 3 474.583 1.814 50 0 JDAAHN O=C(c1ccc(Br)cc1)N(CCN1CCCCC1)CCS(=O)(=O)N1CCNCC1 ZINC000046141071 526661269 /nfs/dbraw/zinc/66/12/69/526661269.db2.gz YYRPVWQSJXTHJW-UHFFFAOYSA-N 0 3 487.464 1.612 50 0 JDAAHN Cn1c(=O)cc(N2CCC(C(=O)NCC3CCN(Cc4cccc(F)c4)CC3)CC2)n(C)c1=O ZINC000033124391 527028265 /nfs/dbraw/zinc/02/82/65/527028265.db2.gz PIWWOAROOXABSL-UHFFFAOYSA-N 0 3 471.577 1.468 50 0 JDAAHN Cn1nc(C(=O)N2CCCCC2)c2c1CCN(C(=O)CCC(=O)NCCN1CCCCC1)C2 ZINC000035457756 527541052 /nfs/dbraw/zinc/54/10/52/527541052.db2.gz CKFFHOJPOWXXHL-UHFFFAOYSA-N 0 3 458.607 1.313 50 0 JDAAHN NS(=O)(=O)c1ccc(CCN[C@@H]2CC(=O)N(c3ccc(I)cc3)C2=O)cc1 ZINC000006065963 554501351 /nfs/dbraw/zinc/50/13/51/554501351.db2.gz HNWTTZMCDHWPOV-MRXNPFEDSA-N 0 3 499.330 1.403 50 0 JDAAHN CCOC(=O)Cn1c2ccc(S(=O)(=O)N3CCC(N4CCCCC4)CC3)cc2oc1=O ZINC000006577289 554552703 /nfs/dbraw/zinc/55/27/03/554552703.db2.gz OAFJVAIMXRJEGW-UHFFFAOYSA-N 0 3 451.545 1.797 50 0 JDAAHN O=C(NCCN1CCC(Cc2ccccc2)CC1)[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 ZINC000006577541 554552962 /nfs/dbraw/zinc/55/29/62/554552962.db2.gz ZYEOBXKMCWEGRO-OAQYLSRUSA-N 0 3 459.616 1.881 50 0 aggregator JDAAHN COc1cc(OC)cc(C(=O)N[C@@H](CCSC)C(=O)N2CCC3(CC2)NCCc2nc[nH]c23)c1 ZINC000008764807 554665355 /nfs/dbraw/zinc/66/53/55/554665355.db2.gz BBIPBJDAKZJPCP-FQEVSTJZSA-N 0 3 487.626 1.942 50 0 biogenic JDAAHN CCn1c(SCC(=O)N2c3ccc(C)cc3[C@@H]3CN(C)CC[C@@H]32)nc2c1c(=O)n(C)c(=O)n2C ZINC000008779832 554677272 /nfs/dbraw/zinc/67/72/72/554677272.db2.gz APLKBJAQBJRJIP-WMZOPIPTSA-N 0 3 482.610 1.689 50 0 JDAAHN CCOC(=O)c1c(C)n(Cc2ccccc2)c2ccc(OC[C@H](O)CNC(CO)(CO)CO)cc21 ZINC000008934974 554829600 /nfs/dbraw/zinc/82/96/00/554829600.db2.gz MMZBWNTWESTRDG-HXUWFJFHSA-N 0 3 486.565 1.220 50 0 JDAAHN CCn1cnc2c1c(=O)n(CC(=O)N[C@H]1CCN(Cc3ccccc3)C1)c(=O)n2Cc1ccccc1 ZINC000009313910 555089430 /nfs/dbraw/zinc/08/94/30/555089430.db2.gz LXUNEVUPUAYQOK-QFIPXVFZSA-N 0 3 486.576 1.819 50 0 JDAAHN C[C@H](NC(=O)C1CCN(C(=O)[C@@H](N)Cc2ccccc2)CC1)C(=O)NCc1ccc(F)cc1 ZINC000009316182 555091377 /nfs/dbraw/zinc/09/13/77/555091377.db2.gz CBGUBIGCMQJKFA-JTSKRJEESA-N 0 3 454.546 1.755 50 0 biogenic JDAAHN CSCC[C@H](N)C(=O)N1CCC(C(=O)N[C@H](C(=O)NCc2ccccc2F)C(C)C)CC1 ZINC000009318040 555093056 /nfs/dbraw/zinc/09/30/56/555093056.db2.gz NQYBAQKNRIOTBU-PMACEKPBSA-N 0 3 466.623 1.902 50 0 biogenic JDAAHN CCOc1ccc(C(=O)NCCC(=O)N2CCC3(CC2)NCCc2nc[nH]c23)cc1OCC ZINC000009409964 555175688 /nfs/dbraw/zinc/17/56/88/555175688.db2.gz OKJPQIVCUWRDIA-UHFFFAOYSA-N 0 3 455.559 1.991 50 0 JDAAHN C[C@H](NC(=O)C1CCC(CNS(=O)(=O)c2ccc(F)cc2)CC1)C(=O)NCCN(C)C ZINC000009547856 555344351 /nfs/dbraw/zinc/34/43/51/555344351.db2.gz XDFGXKITMJUIPF-GTPINHCMSA-N 0 3 456.584 1.093 50 0 JDAAHN Cc1ccc(S(=O)(=O)N2CCN(C(=O)CCC(=O)N[C@@H]3CCN(Cc4ccccc4)C3)CC2)cc1 ZINC000013163419 555361251 /nfs/dbraw/zinc/36/12/51/555361251.db2.gz WOIBIZCTVKIGHG-HSZRJFAPSA-N 0 3 498.649 1.999 50 0 JDAAHN NC(=O)C1(N2CCCCC2)CCN(C(=O)CCCCCn2c(=O)[nH]c3ccccc3c2=O)CC1 ZINC000009589584 555402974 /nfs/dbraw/zinc/40/29/74/555402974.db2.gz GXTNAHCIKXSYPB-UHFFFAOYSA-N 0 3 469.586 1.583 50 0 JDAAHN CN(C)CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccc(F)cc2)CC1 ZINC000009715421 555447462 /nfs/dbraw/zinc/44/74/62/555447462.db2.gz RLVLWWQZDKQYGT-NRFANRHFSA-N 0 3 485.560 1.212 50 0 JDAAHN CN(C)CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 ZINC000009715515 555447500 /nfs/dbraw/zinc/44/75/00/555447500.db2.gz PBDRQCTVDNXHAQ-NRFANRHFSA-N 0 3 485.560 1.212 50 0 JDAAHN CN(C)CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)OCO2)N1CCN(c2ccccc2F)CC1 ZINC000009715519 555447549 /nfs/dbraw/zinc/44/75/49/555447549.db2.gz PBDRQCTVDNXHAQ-OAQYLSRUSA-N 0 3 485.560 1.212 50 0 JDAAHN CCOC(=O)c1c(C)n(-c2ccc(C)cc2)c2ccc(OC[C@@H](O)CNC(CO)(CO)CO)cc21 ZINC000009805228 555516890 /nfs/dbraw/zinc/51/68/90/555516890.db2.gz JRTBBEJZMJSDQI-FQEVSTJZSA-N 0 3 486.565 1.469 50 0 JDAAHN CCOC(=O)[C@@H]1C(=O)N=C(N2CCN(Cc3ccc4c(c3)OCO4)CC2)N[C@@H]1c1ccccc1 ZINC000019899531 555535120 /nfs/dbraw/zinc/53/51/20/555535120.db2.gz ZITHJOUPPHLFMP-FCHUYYIVSA-N 0 3 464.522 1.939 50 0 JDAAHN Cn1c2ccc(S(=O)(=O)N3CCC[C@@H](C(=O)NCCN4CCCCCC4)C3)cc2oc1=O ZINC000009856359 555556947 /nfs/dbraw/zinc/55/69/47/555556947.db2.gz NSRTVDPOPBNHQT-QGZVFWFLSA-N 0 3 464.588 1.524 50 0 JDAAHN CCN1CCN(CCCNC(=O)CCCNC(=O)Cn2cnc3sc(C)c(C)c3c2=O)CC1 ZINC000020103906 555635966 /nfs/dbraw/zinc/63/59/66/555635966.db2.gz UJFOZFIURDKIMI-UHFFFAOYSA-N 0 3 476.647 1.115 50 0 JDAAHN C[C@H](NC(=O)C(=O)NCCN(C)C)[C@H](c1cccs1)N1CCN(Cc2ccccc2)CC1 ZINC000020288536 555758024 /nfs/dbraw/zinc/75/80/24/555758024.db2.gz FZYDLALXAADWPS-SIKLNZKXSA-N 0 3 457.644 1.790 50 0 JDAAHN C[C@H](NC(=O)C(=O)NCCN(C)C)[C@H](c1cccs1)N1CCN(c2ccccc2F)CC1 ZINC000020288721 555758372 /nfs/dbraw/zinc/75/83/72/555758372.db2.gz NZIKTRXOLJNMMO-LAUBAEHRSA-N 0 3 461.607 1.933 50 0 JDAAHN C[C@@H](NC(=O)C(=O)NCCN(C)C)[C@@H](c1cccs1)N1CCN(c2ccc(F)cc2)CC1 ZINC000020288986 555759320 /nfs/dbraw/zinc/75/93/20/555759320.db2.gz JPKUFDMYNRZSTQ-UTKZUKDTSA-N 0 3 461.607 1.933 50 0 JDAAHN COc1ccccc1N1CCN([C@@H](c2cccs2)[C@H](C)NC(=O)C(=O)NCCN(C)C)CC1 ZINC000020289612 555760831 /nfs/dbraw/zinc/76/08/31/555760831.db2.gz WVAOPPAHHYISKF-PGRDOPGGSA-N 0 3 473.643 1.803 50 0 JDAAHN CN(CCNC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)oc(=O)n3C)C1)Cc1ccccc1 ZINC000020327443 555773986 /nfs/dbraw/zinc/77/39/86/555773986.db2.gz WZQMLRWFTCLNRY-IBGZPJMESA-N 0 3 486.594 1.780 50 0 JDAAHN CCCN1CCN(CCCNC(=O)Cn2nc(Cc3ccncc3)c3ccccc3c2=O)CC1 ZINC000020355010 555782440 /nfs/dbraw/zinc/78/24/40/555782440.db2.gz JRMTYIGEQDBFCV-UHFFFAOYSA-N 0 3 462.598 1.916 50 0 JDAAHN CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(C)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000015306980 555895460 /nfs/dbraw/zinc/89/54/60/555895460.db2.gz NWRCJYUEXZZXDP-LJQANCHMSA-N 0 3 475.615 1.429 50 0 JDAAHN CCOc1ccc(NC(=O)C[C@H]2C(=O)N(CC)C(=S)N2CCCN2CCC(C(N)=O)CC2)cc1 ZINC000015306986 555895510 /nfs/dbraw/zinc/89/55/10/555895510.db2.gz PSXZPEHOZXLZPU-FQEVSTJZSA-N 0 3 489.642 1.819 50 0 JDAAHN COc1cc(OC)c(OC)cc1CN1CCc2nnc([C@@H](C)NC(=O)C3CCN(C)CC3)n2CC1 ZINC000012195248 555941321 /nfs/dbraw/zinc/94/13/21/555941321.db2.gz LTQKUESUQVLXFF-QGZVFWFLSA-N 0 3 486.617 1.881 50 0 JDAAHN Cc1cccc(N2CCN(C(=O)C[C@@]3(c4cccc(F)c4)CC(=O)N(CCN(C)C)C3=O)CC2)n1 ZINC000012207957 555942304 /nfs/dbraw/zinc/94/23/04/555942304.db2.gz LLKHEQFRTHFBHN-SANMLTNESA-N 0 3 481.572 1.826 50 0 JDAAHN O=C(CN1CCN(CC(=O)N[C@@H]2CCN(Cc3ccccc3)C2)CC1)Nc1ccc(F)cc1 ZINC000022934170 555986666 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