smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)N[C@@]21C(=O)Nc2ccccc21 ZINC000020566840 518706291 /nfs/dbraw/zinc/70/62/91/518706291.db2.gz RVFVSGVDHHYGIE-UNKHORCTSA-N 0 1 435.480 1.859 50 10 IDCAMN COCCCN1C(=O)NC(=O)C(=CNCC2(c3ccc(OC)cc3)CCOCC2)C1=O ZINC000020625296 523289404 /nfs/dbraw/zinc/28/94/04/523289404.db2.gz RTWKNTOTIDIWST-NBVRZTHBSA-N 0 1 431.489 1.332 50 10 IDCAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)NC3CCCCCC3)N3CCN(C)CC3)ccc21 ZINC000022734421 523996702 /nfs/dbraw/zinc/99/67/02/523996702.db2.gz CHSHAEQREYWBIS-HSZRJFAPSA-N 0 1 441.620 1.923 50 10 IDCAMN COc1ccc(N2CCN(CCCNC(=O)CN3C(=O)COc4ccccc43)CC2)cc1 ZINC000008813978 536696722 /nfs/dbraw/zinc/69/67/22/536696722.db2.gz SRACJKIINFXEIF-UHFFFAOYSA-N 0 1 438.528 1.749 50 10 IDCAMN COC(=O)c1cc(OC)c(OC)cc1NC=C1C(C)=NN([C@H]2CCS(=O)(=O)C2)C1=O ZINC000013681380 556710734 /nfs/dbraw/zinc/71/07/34/556710734.db2.gz NPNMFKACNFKBGU-CJAAZZPWSA-N 0 1 437.474 1.191 50 10 IDCAMN Cn1nccc1[C@H](CC(=O)NCCc1ccc(O)c(O)c1)c1c(O)nc2ccccn2c1=O ZINC000218383338 557196946 /nfs/dbraw/zinc/19/69/46/557196946.db2.gz MXFSRPDSTJTIFN-HNNXBMFYSA-N 0 1 449.467 1.426 50 10 IDCAMN COc1ccc(CCN2C(=O)NC(=O)C(=CNCCCn3ccnc3)C2=O)cc1OC ZINC000101085699 557236276 /nfs/dbraw/zinc/23/62/76/557236276.db2.gz XXOFQNZIMBVWQP-DTQAZKPQSA-N 0 1 427.461 1.085 50 10 IDCAMN CC(=O)N1c2ccc(NN=Nc3nc4c([nH]3)n(C)c(=O)n(C)c4=O)cc2NC(=O)C[C@@H]1C ZINC000008695023 569470197 /nfs/dbraw/zinc/47/01/97/569470197.db2.gz LTZVIDFLPGEJJP-VIFPVBQESA-N 0 1 439.436 1.155 50 10 IDCAMN CN1CCN([C@H](CNC(=O)C(=O)Nc2nccs2)c2ccc3c(c2)CCCN3C)CC1 ZINC000022735318 523919448 /nfs/dbraw/zinc/91/94/48/523919448.db2.gz PGAJNMLFXFEPLB-LJQANCHMSA-N 0 1 442.589 1.569 50 10 IDCAMN CN1CCc2cc([C@H](CNC(=O)C(=O)NC3CCCCCC3)N3CCN(C)CC3)ccc21 ZINC000022734418 523998610 /nfs/dbraw/zinc/99/86/10/523998610.db2.gz CHSHAEQREYWBIS-QHCPKHFHSA-N 0 1 441.620 1.923 50 10 IDCAMN COc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000022809685 524582684 /nfs/dbraw/zinc/58/26/84/524582684.db2.gz RJYUROOHOLSBGY-OAQYLSRUSA-N 0 1 439.560 1.805 50 10 IDCAMN Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCN(C)CC2)no1 ZINC000022735005 525108082 /nfs/dbraw/zinc/10/80/82/525108082.db2.gz HMOBQQGNIJACTG-FQEVSTJZSA-N 0 1 440.548 1.409 50 10 IDCAMN NS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)cc1 ZINC000006165887 556079234 /nfs/dbraw/zinc/07/92/34/556079234.db2.gz XNCRDCMVBIUCHV-NTEUORMPSA-N 0 1 434.861 1.562 50 10 IDCAMN CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2/SC(=S)N(C)C2=O)CC1 ZINC000033697170 556622379 /nfs/dbraw/zinc/62/23/79/556622379.db2.gz YIGSEKVGJRAQBF-RVDMUPIBSA-N 0 1 429.571 1.976 50 10 IDCAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3ccccc3F)N3CCN(C)CC3)ccc21 ZINC000023857698 557376670 /nfs/dbraw/zinc/37/66/70/557376670.db2.gz VXJOITWKFHKOGC-JOCHJYFZSA-N 0 1 439.535 1.861 50 10 IDCAMN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2cccs2)N2CCN(C)CC2)cc1 ZINC000022594222 522242740 /nfs/dbraw/zinc/24/27/40/522242740.db2.gz CKKQZJCPICSLKU-HXUWFJFHSA-N 0 1 429.590 1.535 50 10 IDCAMN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccccc2[N+](=O)[O-])N2CCN(C)CC2)cc1 ZINC000022666129 522249445 /nfs/dbraw/zinc/24/94/45/522249445.db2.gz JAUYYHHMPMPLHQ-FQEVSTJZSA-N 0 1 447.561 1.928 50 10 IDCAMN CN1CCN([C@@H](CNC(=O)C(=O)NCc2ccccc2)c2ccc3c(c2)CCCN3C)CC1 ZINC000022734953 523916685 /nfs/dbraw/zinc/91/66/85/523916685.db2.gz OYUWEDXKPYYURA-DEOSSOPVSA-N 0 1 449.599 1.790 50 10 IDCAMN COc1cc(CNC=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)cc(OC)c1OC ZINC000002596752 555789865 /nfs/dbraw/zinc/78/98/65/555789865.db2.gz SLSOXGWTIVBFAC-FOWTUZBSSA-N 0 1 425.441 1.965 50 10 IDCAMN CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)N[C@@]21C(=O)Nc2ccccc21 ZINC000013572475 556522842 /nfs/dbraw/zinc/52/28/42/556522842.db2.gz DCDSSPOKSXBREU-AYFLJRIOSA-N 0 1 435.480 1.861 50 10 IDCAMN CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000067604063 556843583 /nfs/dbraw/zinc/84/35/83/556843583.db2.gz KLVIQHQZRZFAIR-UHFFFAOYSA-N 0 1 445.589 1.611 50 10 IDCAMN COC(=O)c1cc(OC)c(OC)cc1NC=C1C(C)=NN([C@H]2CCS(=O)(=O)C2)C1=O ZINC000101489252 557288249 /nfs/dbraw/zinc/28/82/49/557288249.db2.gz NPNMFKACNFKBGU-IGVUGNCQSA-N 0 1 437.474 1.191 50 10 IDCAMN NS(=O)(=O)c1ccc(-n2cccc2/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1 ZINC000013425309 562985967 /nfs/dbraw/zinc/98/59/67/562985967.db2.gz SZWWHSBHHLMDJG-PDGQHHTCSA-N 0 1 426.429 1.725 50 10 IDCAMN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2)N2CCN(C)CC2)cc1 ZINC000022594383 522242674 /nfs/dbraw/zinc/24/26/74/522242674.db2.gz JVFSDAKNQTYZEK-OAQYLSRUSA-N 0 1 427.524 1.935 50 10 IDCAMN CN1CCN([C@@H](CNC(=O)C(=O)NC2CCCCC2)c2ccc3c(c2)CCCN3C)CC1 ZINC000022735023 523916473 /nfs/dbraw/zinc/91/64/73/523916473.db2.gz RPWBRRIRGIVFAF-QHCPKHFHSA-N 0 1 441.620 1.923 50 10 IDCAMN CN1CCN([C@H](CNC(=O)C(=O)NCc2ccccc2)c2ccc3c(c2)CCCN3C)CC1 ZINC000022734956 523919979 /nfs/dbraw/zinc/91/99/79/523919979.db2.gz OYUWEDXKPYYURA-XMMPIXPASA-N 0 1 449.599 1.790 50 10 IDCAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)Nc3cccc(F)c3)N3CCN(C)CC3)ccc21 ZINC000022734372 523997931 /nfs/dbraw/zinc/99/79/31/523997931.db2.gz HIPTYSCGXPLEAA-JOCHJYFZSA-N 0 1 439.535 1.861 50 10 IDCAMN Cc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1 ZINC000022809459 524489812 /nfs/dbraw/zinc/48/98/12/524489812.db2.gz ZUDDMYKNGXILDR-HSZRJFAPSA-N 0 1 437.588 1.782 50 10 IDCAMN Cc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1 ZINC000022809452 524490482 /nfs/dbraw/zinc/49/04/82/524490482.db2.gz ZUDDMYKNGXILDR-QHCPKHFHSA-N 0 1 437.588 1.782 50 10 IDCAMN COc1ccc(S(=O)(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)cc1 ZINC000022735816 525063822 /nfs/dbraw/zinc/06/38/22/525063822.db2.gz YKODXOSAHKZVFP-HSZRJFAPSA-N 0 1 444.601 1.955 50 10 IDCAMN COc1ccc(N2CCN(CCCNC(=O)[C@@H]3CC(=O)N(Cc4ccco4)C3)CC2)cc1 ZINC000032765668 556332825 /nfs/dbraw/zinc/33/28/25/556332825.db2.gz AVWMVDDCEJENOW-LJQANCHMSA-N 0 1 440.544 1.965 50 10 IDCAMN CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)N[C@]21C(=O)Nc2ccccc21 ZINC000016022251 556575659 /nfs/dbraw/zinc/57/56/59/556575659.db2.gz IIPOPJAOWOLIQU-GXDMMTTBSA-N 0 1 435.480 1.859 50 10 IDCAMN CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)N[C@]21C(=O)Nc2ccccc21 ZINC000016024969 556576196 /nfs/dbraw/zinc/57/61/96/556576196.db2.gz RVFVSGVDHHYGIE-WDEBQMKVSA-N 0 1 435.480 1.859 50 10 IDCAMN COc1ccc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1NC(C)=O ZINC000065362164 556834312 /nfs/dbraw/zinc/83/43/12/556834312.db2.gz UVNSTNZOUJXADZ-UHFFFAOYSA-N 0 1 432.546 1.884 50 10 IDCAMN C[C@@H](C(=O)NCc1ccc(N2CCN(C)CC2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000095482555 569374491 /nfs/dbraw/zinc/37/44/91/569374491.db2.gz SPAUHPJCDWZAAW-SFHVURJKSA-N 0 1 430.574 1.909 50 10 IDCAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc(F)cc2)N2CCN(C)CC2)cc1 ZINC000022594378 522246614 /nfs/dbraw/zinc/24/66/14/522246614.db2.gz JVFSDAKNQTYZEK-NRFANRHFSA-N 0 1 427.524 1.935 50 10 IDCAMN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)N2CCN(C)CC2)cc1 ZINC000022666150 522247404 /nfs/dbraw/zinc/24/74/04/522247404.db2.gz PUJRYMNZERRTED-NRFANRHFSA-N 0 1 447.561 1.928 50 10 IDCAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccccc2F)N2CCN(C)CC2)cc1 ZINC000022594368 522248053 /nfs/dbraw/zinc/24/80/53/522248053.db2.gz RDPHAVDCCHMCHV-NRFANRHFSA-N 0 1 427.524 1.935 50 10 IDCAMN CN1CCN([C@@H](CNC(=O)C(=O)Nc2nccs2)c2ccc3c(c2)CCCN3C)CC1 ZINC000022735315 523918643 /nfs/dbraw/zinc/91/86/43/523918643.db2.gz PGAJNMLFXFEPLB-IBGZPJMESA-N 0 1 442.589 1.569 50 10 IDCAMN Cc1cc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCN(C)CC2)no1 ZINC000022735008 525108598 /nfs/dbraw/zinc/10/85/98/525108598.db2.gz HMOBQQGNIJACTG-HXUWFJFHSA-N 0 1 440.548 1.409 50 10 IDCAMN CNC(=S)N(C)CCc1cc2c(c(OC)c1C=C1C(=O)NC(=O)N(C)C1=O)OCO2 ZINC000017197963 557039871 /nfs/dbraw/zinc/03/98/71/557039871.db2.gz LRAXUVJPBFSAII-WQLSENKSSA-N 0 1 434.474 1.334 50 10 IDCAMN Cc1cc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)no1 ZINC000023857672 557376761 /nfs/dbraw/zinc/37/67/61/557376761.db2.gz NTIDSPWMVPPRGV-IBGZPJMESA-N 0 1 426.521 1.019 50 10 IDCAMN COc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2OC)cc1 ZINC000002783018 568789386 /nfs/dbraw/zinc/78/93/86/568789386.db2.gz SDZZOIWVBRBSBN-UHFFFAOYSA-N 0 1 432.410 1.221 50 10 IDCAMN CN1CCN(c2ccc(CNC(=O)c3ccc4c(c3)n(C)c(=O)c3ccnn34)cc2)CC1 ZINC000065270652 569127585 /nfs/dbraw/zinc/12/75/85/569127585.db2.gz ALTDDAIRLGJAHD-UHFFFAOYSA-N 0 1 430.512 1.868 50 10 IDCAMN CCCCN1C(=O)[N-]C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000020410762 569364007 /nfs/dbraw/zinc/36/40/07/569364007.db2.gz DUZRJVRGWPLIEY-LTBFUDJGSA-N 0 1 444.488 1.305 50 10 biogenic IDCAMN CCCCN1C(=O)[N-]C(=O)C(=CNC[C@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000020410762 569364008 /nfs/dbraw/zinc/36/40/08/569364008.db2.gz DUZRJVRGWPLIEY-LTBFUDJGSA-N 0 1 444.488 1.305 50 10 biogenic IDCAMN C[C@H](C(=O)NCc1ccc(N2CCN(C)CC2)cc1)N(c1ccccc1)S(C)(=O)=O ZINC000095482556 569374474 /nfs/dbraw/zinc/37/44/74/569374474.db2.gz SPAUHPJCDWZAAW-GOSISDBHSA-N 0 1 430.574 1.909 50 10 IDCAMN COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(Cl)c1OS(=O)(=O)c1ccccc1 ZINC000002807052 569422813 /nfs/dbraw/zinc/42/28/13/569422813.db2.gz UYHCXTBVVIBPAJ-UHFFFAOYSA-N 0 1 436.829 1.866 50 10 IDCAMN NC(=O)c1ccc(NS(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc1C(N)=O ZINC000009540521 569545813 /nfs/dbraw/zinc/54/58/13/569545813.db2.gz WGTLOLCYNNTQQA-UHFFFAOYSA-N 0 1 449.444 1.461 50 10 IDCAMN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)N2CCN(C)CC2)cc1 ZINC000022666145 522245581 /nfs/dbraw/zinc/24/55/81/522245581.db2.gz ZLTJMZBBKOUACS-OAQYLSRUSA-N 0 1 447.561 1.928 50 10 IDCAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2ccc(F)cc2)N2CCN(C)CC2)cc1 ZINC000022809480 522248281 /nfs/dbraw/zinc/24/82/81/522248281.db2.gz SUVKQSFDDLQQKU-QFIPXVFZSA-N 0 1 441.551 1.613 50 10 IDCAMN CC[C@H](C)N1C(=O)[C@@H]2[C@H](C1=O)[C@H](Cc1ccc(O)c(O)c1)N[C@]21C(=O)Nc2ccccc21 ZINC000013573508 556523789 /nfs/dbraw/zinc/52/37/89/556523789.db2.gz IIPOPJAOWOLIQU-QWKGFIHWSA-N 0 1 435.480 1.859 50 10 IDCAMN O=C1NC(=S)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCCN1CCOCC1 ZINC000019359379 556745742 /nfs/dbraw/zinc/74/57/42/556745742.db2.gz KCNIULMRRSOWJV-SDNWHVSQSA-N 0 1 428.436 1.259 50 10 IDCAMN COC(=O)c1cc(OC)c(OC)cc1NC=C1C(C)=NN([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000101489248 557288260 /nfs/dbraw/zinc/28/82/60/557288260.db2.gz NPNMFKACNFKBGU-ZMTLZGASSA-N 0 1 437.474 1.191 50 10 IDCAMN COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C=C3C(=O)NC(=O)NC3=O)c2C)c1 ZINC000003188246 569441426 /nfs/dbraw/zinc/44/14/26/569441426.db2.gz XLJORGUKDWROQS-UHFFFAOYSA-N 0 1 425.397 1.417 50 10 IDCAMN CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)N[C@@]21C(=O)Nc2ccccc21 ZINC000020566838 518705963 /nfs/dbraw/zinc/70/59/63/518705963.db2.gz RVFVSGVDHHYGIE-PAXILDSZSA-N 0 1 435.480 1.859 50 10 IDCAMN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2ccccc2[N+](=O)[O-])N2CCN(C)CC2)cc1 ZINC000022666133 522245325 /nfs/dbraw/zinc/24/53/25/522245325.db2.gz JAUYYHHMPMPLHQ-HXUWFJFHSA-N 0 1 447.561 1.928 50 10 IDCAMN CN1CCN([C@@H](CNC(=O)C(=O)NC2CCCC2)c2ccc3c(c2)CCCN3C)CC1 ZINC000022734959 523916366 /nfs/dbraw/zinc/91/63/66/523916366.db2.gz WRSNSXLOEDUPQZ-QFIPXVFZSA-N 0 1 427.593 1.533 50 10 IDCAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)NC3CCCCC3)N3CCN(C)CC3)ccc21 ZINC000022734261 523996591 /nfs/dbraw/zinc/99/65/91/523996591.db2.gz AHFHXCWYMUOAMU-JOCHJYFZSA-N 0 1 427.593 1.533 50 10 IDCAMN CC(=O)Nc1ccc(S(=O)(=O)Oc2ccccc2C=C2C(=O)NC(=O)NC2=O)cc1 ZINC000002784850 555820686 /nfs/dbraw/zinc/82/06/86/555820686.db2.gz RKVVLJFIEWUYMZ-UHFFFAOYSA-N 0 1 429.410 1.162 50 10 IDCAMN CC(C)(C)N1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)N[C@]21C(=O)Nc2ccccc21 ZINC000016024967 556576217 /nfs/dbraw/zinc/57/62/17/556576217.db2.gz RVFVSGVDHHYGIE-RSOWOLOUSA-N 0 1 435.480 1.859 50 10 IDCAMN CCOC(=O)C1CCN(/C=C2/C(=O)NC(=S)N(c3ccc(OCC)cc3)C2=O)CC1 ZINC000016212447 556590986 /nfs/dbraw/zinc/59/09/86/556590986.db2.gz FIQSRIVGVPCQGO-LGMDPLHJSA-N 0 1 431.514 1.992 50 10 IDCAMN Cn1nccc1[C@@H](CC(=O)NCCc1ccc(O)c(O)c1)c1c(O)nc2ccccn2c1=O ZINC000218383263 557196845 /nfs/dbraw/zinc/19/68/45/557196845.db2.gz MXFSRPDSTJTIFN-OAHLLOKOSA-N 0 1 449.467 1.426 50 10 IDCAMN O=C(c1ccco1)N1CCN(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)CC1 ZINC000085421482 568819655 /nfs/dbraw/zinc/81/96/55/568819655.db2.gz JFYFHGIYFHXKJC-OUKQBFOZSA-N 0 1 428.445 1.508 50 10 IDCAMN COc1ccc(N2CCN(Cc3nc4nc(C)cc(N5CCN(C)CC5)n4n3)CC2)cc1 ZINC000065311629 569133518 /nfs/dbraw/zinc/13/35/18/569133518.db2.gz JZTFXUYMBGGXQR-UHFFFAOYSA-N 0 1 436.564 1.515 50 10 IDCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccc(OC)cc1 ZINC000002736132 569419655 /nfs/dbraw/zinc/41/96/55/569419655.db2.gz NFUSSGYHMPNHEG-UHFFFAOYSA-N 0 1 446.437 1.611 50 10 IDCAMN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccc(F)cc2)N2CCN(C)CC2)cc1 ZINC000022809486 522243124 /nfs/dbraw/zinc/24/31/24/522243124.db2.gz SUVKQSFDDLQQKU-JOCHJYFZSA-N 0 1 441.551 1.613 50 10 IDCAMN CN(C)c1ccc([C@H](CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)N2CCN(C)CC2)cc1 ZINC000022666138 522249989 /nfs/dbraw/zinc/24/99/89/522249989.db2.gz ZLTJMZBBKOUACS-NRFANRHFSA-N 0 1 447.561 1.928 50 10 IDCAMN CN1CCc2cc([C@H](CNC(=O)C(=O)NCc3ccccc3)N3CCN(C)CC3)ccc21 ZINC000022734193 523999559 /nfs/dbraw/zinc/99/95/59/523999559.db2.gz UDTMCCQETPESQB-QHCPKHFHSA-N 0 1 435.572 1.400 50 10 IDCAMN COc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000022809677 524583918 /nfs/dbraw/zinc/58/39/18/524583918.db2.gz RJYUROOHOLSBGY-NRFANRHFSA-N 0 1 439.560 1.805 50 10 IDCAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1ccccc1F ZINC000009972618 569298865 /nfs/dbraw/zinc/29/88/65/569298865.db2.gz QBTRGXHSPAUNOB-UHFFFAOYSA-N 0 1 427.388 1.991 50 10 IDCAMN CC(=O)Nc1ccc(S(=O)(=O)Oc2cccc(C=C3C(=O)NC(=O)NC3=O)c2)cc1 ZINC000002777339 569420888 /nfs/dbraw/zinc/42/08/88/569420888.db2.gz 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IDCAMN CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccc(F)cc3)N3CCN(C)CC3)ccc21 ZINC000022734363 523999667 /nfs/dbraw/zinc/99/96/67/523999667.db2.gz YYIFLWBKXHTFRY-QFIPXVFZSA-N 0 1 439.535 1.861 50 10 IDCAMN CCOc1c(I)cc(/C=C2\C(=O)NC(=O)N(C)C2=O)cc1OC ZINC000001200963 555678445 /nfs/dbraw/zinc/67/84/45/555678445.db2.gz QYZZCGKJQWIEOQ-WEVVVXLNSA-N 0 1 430.198 1.790 50 10 IDCAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC=C3C(=O)N(C)C(=O)N(C)C3=O)cc2)n1 ZINC000006793405 556104545 /nfs/dbraw/zinc/10/45/45/556104545.db2.gz CYKBYCGHMQIMRG-UHFFFAOYSA-N 0 1 444.473 1.240 50 10 IDCAMN CCOC(=O)C1CCN(/C=C2\C(=O)NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)CC1 ZINC000027832175 556433915 /nfs/dbraw/zinc/43/39/15/556433915.db2.gz IEMHVAVYGSUDRD-RVDMUPIBSA-N 0 1 429.429 1.153 50 10 IDCAMN CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccc(O)c(O)c1)N[C@]21C(=O)Nc2ccccc21 ZINC000016022009 556575421 /nfs/dbraw/zinc/57/54/21/556575421.db2.gz DCDSSPOKSXBREU-QJHDXQOESA-N 0 1 435.480 1.861 50 10 IDCAMN CN(c1ccc(OCC(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1)S(C)(=O)=O ZINC000071375689 556880399 /nfs/dbraw/zinc/88/03/99/556880399.db2.gz SUKFQHYMWCLATO-UHFFFAOYSA-N 0 1 446.573 1.529 50 10 IDCAMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000008843084 562965167 /nfs/dbraw/zinc/96/51/67/562965167.db2.gz JUGNLDZUHDZMFL-UHFFFAOYSA-N 0 1 447.381 1.961 50 10 IDCAMN COc1cc(/C=C2/C(=O)NC(=O)N(CCCCCCNC(N)=O)C2=O)cc(OC)c1OC ZINC000008917724 569486113 /nfs/dbraw/zinc/48/61/13/569486113.db2.gz COMDRIRIPOCXNX-UVTDQMKNSA-N 0 1 448.476 1.403 50 10 biogenic IDCAMN CN1CCc2cc([C@H](CNC(=O)C(=O)NC3CCCCC3)N3CCN(C)CC3)ccc21 ZINC000022734258 523998640 /nfs/dbraw/zinc/99/86/40/523998640.db2.gz AHFHXCWYMUOAMU-QFIPXVFZSA-N 0 1 427.593 1.533 50 10 IDCAMN O=C(c1ccco1)N1CCN(/C=C2/C(=O)NC(=S)N(c3ccccc3F)C2=O)CC1 ZINC000208732837 569190033 /nfs/dbraw/zinc/19/00/33/569190033.db2.gz JFYFHGIYFHXKJC-SEYXRHQNSA-N 0 1 428.445 1.508 50 10 IDCAMN CC(=O)N1c2ccc(NN=Nc3nc4c([nH]3)n(C)c(=O)n(C)c4=O)cc2NC(=O)C[C@H]1C ZINC000008695022 569470186 /nfs/dbraw/zinc/47/01/86/569470186.db2.gz LTZVIDFLPGEJJP-SECBINFHSA-N 0 1 439.436 1.155 50 10 IDCAMN COc1cc(/C=C2\C(=O)NC(=O)N(CCCCCCNC(N)=O)C2=O)cc(OC)c1OC ZINC000009164662 569508770 /nfs/dbraw/zinc/50/87/70/569508770.db2.gz COMDRIRIPOCXNX-GXDHUFHOSA-N 0 1 448.476 1.403 50 10 IDCAMN O=C(c1ccccc1)N1CCN(c2ccc(C=C3C(=O)NC(=O)NC3=O)cc2[N+](=O)[O-])CC1 ZINC000013153847 132346011 /nfs/dbraw/zinc/34/60/11/132346011.db2.gz UTGBBDTZQIWCRL-UHFFFAOYSA-N 0 1 449.423 1.307 50 10 IDCAMN COc1cc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000035338661 521950026 /nfs/dbraw/zinc/95/00/26/521950026.db2.gz MXFXQFORNRTZEJ-AUWJEWJLSA-N 0 1 432.414 1.763 50 10 IDCAMN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccccc2F)N2CCN(C)CC2)cc1 ZINC000022594374 522242361 /nfs/dbraw/zinc/24/23/61/522242361.db2.gz RDPHAVDCCHMCHV-OAQYLSRUSA-N 0 1 427.524 1.935 50 10 IDCAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2cccc(F)c2)N2CCN(C)CC2)cc1 ZINC000022594388 522247311 /nfs/dbraw/zinc/24/73/11/522247311.db2.gz QQINUSPFSARIOS-NRFANRHFSA-N 0 1 427.524 1.935 50 10 IDCAMN CN1CCN([C@H](CNC(=O)C(=O)NC2CCCC2)c2ccc3c(c2)CCCN3C)CC1 ZINC000022734962 523920283 /nfs/dbraw/zinc/92/02/83/523920283.db2.gz WRSNSXLOEDUPQZ-JOCHJYFZSA-N 0 1 427.593 1.533 50 10 IDCAMN COc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1 ZINC000022809575 524461903 /nfs/dbraw/zinc/46/19/03/524461903.db2.gz DYQXRMRHXJEVNO-JOCHJYFZSA-N 0 1 439.560 1.805 50 10 IDCAMN Cc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)cc1 ZINC000022734214 524490248 /nfs/dbraw/zinc/49/02/48/524490248.db2.gz MTZSZQVJYNRUQO-XMMPIXPASA-N 0 1 449.599 1.708 50 10 IDCAMN COc1ccc(N2CCN(CCCNC(=O)[C@H]3CC(=O)N(Cc4ccco4)C3)CC2)cc1 ZINC000032765666 556332918 /nfs/dbraw/zinc/33/29/18/556332918.db2.gz AVWMVDDCEJENOW-IBGZPJMESA-N 0 1 440.544 1.965 50 10 IDCAMN Cc1cc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)no1 ZINC000023857674 557376638 /nfs/dbraw/zinc/37/66/38/557376638.db2.gz NTIDSPWMVPPRGV-LJQANCHMSA-N 0 1 426.521 1.019 50 10 IDCAMN COc1ccc(N2CCN(CCCNC(=O)Cn3cnc4onc(C)c4c3=O)CC2)cc1 ZINC000064960558 569000485 /nfs/dbraw/zinc/00/04/85/569000485.db2.gz ZRBLWWQVJBPUBK-UHFFFAOYSA-N 0 1 440.504 1.030 50 10 IDCAMN NC(=O)c1cc(NS(=O)(=O)c2cccc3c2C(=O)c2ccccc2C3=O)cc(C(N)=O)c1 ZINC000008859959 569479901 /nfs/dbraw/zinc/47/99/01/569479901.db2.gz LJFMTSCZAZYLHA-UHFFFAOYSA-N 0 1 449.444 1.461 50 10 IDCAMN CCN1CCN(c2nc3ccc(C)cn3c(=O)c2/C=C2\SC(=S)N(C)C2=O)CC1 ZINC000002356655 132252899 /nfs/dbraw/zinc/25/28/99/132252899.db2.gz YIGSEKVGJRAQBF-PTNGSMBKSA-N 0 1 429.571 1.976 50 10 IDCAMN CC(C)S(=O)(=O)NCc1nnc2n1CCN(C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000012133109 519787122 /nfs/dbraw/zinc/78/71/22/519787122.db2.gz HYYUOYXEROEETL-AATRIKPKSA-N 0 1 432.594 1.743 50 10 IDCAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)NCCc2ccccc2)N2CCN(C)CC2)cc1 ZINC000022809528 522248459 /nfs/dbraw/zinc/24/84/59/522248459.db2.gz IFUTVFNHMCOTHL-QHCPKHFHSA-N 0 1 437.588 1.516 50 10 IDCAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)NCCc3ccccc3)N3CCN(C)CC3)ccc21 ZINC000022734444 523998572 /nfs/dbraw/zinc/99/85/72/523998572.db2.gz XXIJHAYCCSHLHK-XMMPIXPASA-N 0 1 449.599 1.443 50 10 IDCAMN Cc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)cc1 ZINC000022734211 524490057 /nfs/dbraw/zinc/49/00/57/524490057.db2.gz MTZSZQVJYNRUQO-DEOSSOPVSA-N 0 1 449.599 1.708 50 10 IDCAMN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)cc1 ZINC000022735819 525062655 /nfs/dbraw/zinc/06/26/55/525062655.db2.gz YKODXOSAHKZVFP-QHCPKHFHSA-N 0 1 444.601 1.955 50 10 IDCAMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002949211 555865766 /nfs/dbraw/zinc/86/57/66/555865766.db2.gz JAFUUQFWZHJNNW-UHFFFAOYSA-N 0 1 447.381 1.961 50 10 IDCAMN COc1ccc(N2C(=O)/C(=C/c3ccc(N4CCOCC4)o3)C(=O)NC2=S)c(OC)c1 ZINC000009310766 556279247 /nfs/dbraw/zinc/27/92/47/556279247.db2.gz YOHLZTAKDYPKKQ-RVDMUPIBSA-N 0 1 443.481 1.965 50 10 IDCAMN COC(=O)c1cc(OC)c(OC)cc1NC=C1C(C)=NN([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000013681376 556710753 /nfs/dbraw/zinc/71/07/53/556710753.db2.gz NPNMFKACNFKBGU-OJLMPMFISA-N 0 1 437.474 1.191 50 10 IDCAMN COc1cc(N2C(=O)C(=CNCCCn3ccnc3)C(=O)NC2=S)cc(OC)c1OC ZINC000019994990 556957123 /nfs/dbraw/zinc/95/71/23/556957123.db2.gz DULOIHUTAJUBFQ-SDNWHVSQSA-N 0 1 445.501 1.220 50 10 IDCAMN CN1CCc2cc([C@H](CNC(=O)C(=O)Nc3ccccc3F)N3CCN(C)CC3)ccc21 ZINC000023857696 557376747 /nfs/dbraw/zinc/37/67/47/557376747.db2.gz VXJOITWKFHKOGC-QFIPXVFZSA-N 0 1 439.535 1.861 50 10 IDCAMN CCCCN1C(=O)[N-]C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000020410764 569364021 /nfs/dbraw/zinc/36/40/21/569364021.db2.gz DUZRJVRGWPLIEY-BAAYTWLHSA-N 0 1 444.488 1.305 50 10 biogenic IDCAMN CCCCN1C(=O)[N-]C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C1=O ZINC000020410764 569364022 /nfs/dbraw/zinc/36/40/22/569364022.db2.gz DUZRJVRGWPLIEY-BAAYTWLHSA-N 0 1 444.488 1.305 50 10 biogenic IDCAMN CN1CCc2cc([C@@H](CNC(=O)C(=O)NCc3ccccc3)N3CCN(C)CC3)ccc21 ZINC000022734196 523997912 /nfs/dbraw/zinc/99/79/12/523997912.db2.gz UDTMCCQETPESQB-HSZRJFAPSA-N 0 1 435.572 1.400 50 10 IDCAMN COc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)c1 ZINC000022822562 526166406 /nfs/dbraw/zinc/16/64/06/526166406.db2.gz LNQVFPBVGQOKJR-JOCHJYFZSA-N 0 1 439.560 1.805 50 10 IDCAMN COc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)c1 ZINC000022822540 526166661 /nfs/dbraw/zinc/16/66/61/526166661.db2.gz LNQVFPBVGQOKJR-QFIPXVFZSA-N 0 1 439.560 1.805 50 10 IDCAMN O=C(COc1ccccc1/C=C1/C(=O)NN(c2ccc(F)cc2)C1=O)N1CCOCC1 ZINC000032099370 568780658 /nfs/dbraw/zinc/78/06/58/568780658.db2.gz NOQQWAQVLVTNEE-AQTBWJFISA-N 0 1 425.416 1.525 50 10 IDCAMN COc1ccc(C2=NN(c3ccc([N+](=O)[O-])cc3)C(=O)/C2=C/NN2CCN(C)CC2)cc1 ZINC000009113298 569502502 /nfs/dbraw/zinc/50/25/02/569502502.db2.gz VERRFYLHCRUUBM-HMMYKYKNSA-N 0 1 436.472 1.990 50 10 IDCAMN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cccc(F)c2)N2CCN(C)CC2)cc1 ZINC000022594393 522241526 /nfs/dbraw/zinc/24/15/26/522241526.db2.gz QQINUSPFSARIOS-OAQYLSRUSA-N 0 1 427.524 1.935 50 10 IDCAMN 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