smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)cc1OC ZINC000001182328 132238845 /nfs/dbraw/zinc/23/88/45/132238845.db2.gz FIJVTSUHJWXYJM-UKTHLTGXSA-N 0 1 444.440 2.217 50 10 IECAMN COC(=O)COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000009065944 132301790 /nfs/dbraw/zinc/30/17/90/132301790.db2.gz WKQUWUXWNVLDHX-YBEGLDIGSA-N 0 1 440.477 2.387 50 10 IECAMN COc1ccc(OC)c(N2C(=O)C(=CNc3ccc(NC(C)=O)cc3)C(=O)NC2=S)c1 ZINC000013810117 132354744 /nfs/dbraw/zinc/35/47/44/132354744.db2.gz SGCOMXKBWOAWSL-LFIBNONCSA-N 0 1 440.481 2.406 50 10 IECAMN COc1ccc(C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1OC ZINC000022589340 523706040 /nfs/dbraw/zinc/70/60/40/523706040.db2.gz ZEXPTSFVEMDMNR-NRFANRHFSA-N 0 1 426.561 2.488 50 10 IECAMN CCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1 ZINC000022809645 523968055 /nfs/dbraw/zinc/96/80/55/523968055.db2.gz AYWDENMYRVZQHL-HSZRJFAPSA-N 0 1 437.588 2.358 50 10 IECAMN Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)c1 ZINC000022734249 524576061 /nfs/dbraw/zinc/57/60/61/524576061.db2.gz KIOQCSFAMAMCMN-HSZRJFAPSA-N 0 1 435.572 2.031 50 10 IECAMN COc1ccc(OCC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1 ZINC000022589436 524931852 /nfs/dbraw/zinc/93/18/52/524931852.db2.gz JCPKERBAKKIGCC-HSZRJFAPSA-N 0 1 426.561 2.245 50 10 IECAMN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)cc1 ZINC000022734229 525005073 /nfs/dbraw/zinc/00/50/73/525005073.db2.gz KCJFKFIFOXFCQV-QHCPKHFHSA-N 0 1 435.572 2.031 50 10 IECAMN CCOC(=O)c1ccc(NC=C2C(=O)NC(=O)N(Cc3ccc4c(c3)OCO4)C2=O)cc1 ZINC000001161644 555662146 /nfs/dbraw/zinc/66/21/46/555662146.db2.gz LBHYZFJGDXRCNI-YBEGLDIGSA-N 0 1 437.408 2.166 50 10 IECAMN C[C@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C(=O)NCc1ccco1 ZINC000072311892 556591651 /nfs/dbraw/zinc/59/16/51/556591651.db2.gz FDHLXNWIPFUAMH-LBPRGKRZSA-N 0 1 449.510 2.282 50 10 IECAMN COc1ccc(N2CCN(c3cc(N4CCN(CCO)CC4)ccc3[N+](=O)[O-])CC2)cc1 ZINC000019634223 556834035 /nfs/dbraw/zinc/83/40/35/556834035.db2.gz SRZZPNVYHRBZEG-UHFFFAOYSA-N 0 1 441.532 2.044 50 10 IECAMN Cc1cc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)ccc1F ZINC000023080644 556998156 /nfs/dbraw/zinc/99/81/56/556998156.db2.gz SUMDKFOZNJHOMZ-JOCHJYFZSA-N 0 1 434.581 2.467 50 10 IECAMN CN(C)S(=O)(=O)N1CCN(Cc2c(O)ccc3cc(Br)ccc32)CC1 ZINC000026648286 557246213 /nfs/dbraw/zinc/24/62/13/557246213.db2.gz BCPRUXUDQDHITR-UHFFFAOYSA-N 0 1 428.352 2.232 50 10 IECAMN C/C(=C1\C(=O)N(c2nc3ccccc3s2)N=C1C(F)(F)F)N1CCN(CCO)CC1 ZINC000000857597 557831580 /nfs/dbraw/zinc/83/15/80/557831580.db2.gz ORAVEJHFPILIFT-NTCAYCPXSA-N 0 1 439.463 2.445 50 10 IECAMN CCCn1c(=O)c(=C2C=Cc3ccccc3N2CC)sc1=C1SC(=S)NC1=O ZINC000252608526 569195243 /nfs/dbraw/zinc/19/52/43/569195243.db2.gz HKYNZGQGNYSHHY-UHFFFAOYSA-N 0 1 429.592 2.237 50 10 IECAMN COC(=O)C1=C(CN2CCN(c3ccc(OC)cc3)CC2)NC(=O)N[C@@H]1c1ccccc1 ZINC000057414267 569433740 /nfs/dbraw/zinc/43/37/40/569433740.db2.gz FNDCJBTUNRDJLY-JOCHJYFZSA-N 0 1 436.512 2.298 50 10 IECAMN COC(=O)C1=C(CN2CCN(c3ccc(OC)cc3)CC2)NC(=O)N[C@H]1c1ccccc1 ZINC000057414263 569433747 /nfs/dbraw/zinc/43/37/47/569433747.db2.gz FNDCJBTUNRDJLY-QFIPXVFZSA-N 0 1 436.512 2.298 50 10 IECAMN O=C(C[C@@H](c1cccnc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230460352 569441631 /nfs/dbraw/zinc/44/16/31/569441631.db2.gz NHRBWIRBSZEUDR-KRWDZBQOSA-N 0 1 446.463 2.087 50 10 IECAMN Cc1cccc(C)c1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000022809663 524269060 /nfs/dbraw/zinc/26/90/60/524269060.db2.gz IMPOJOMDOJZGHE-QFIPXVFZSA-N 0 1 437.588 2.413 50 10 IECAMN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCN(C)CC2)cc1 ZINC000022734989 525005019 /nfs/dbraw/zinc/00/50/19/525005019.db2.gz NRBDGGCHTMUFRX-DEOSSOPVSA-N 0 1 449.599 2.421 50 10 IECAMN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)cc1 ZINC000022734232 525007671 /nfs/dbraw/zinc/00/76/71/525007671.db2.gz KCJFKFIFOXFCQV-HSZRJFAPSA-N 0 1 435.572 2.031 50 10 IECAMN Cc1ccc(S(=O)(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)s1 ZINC000022735876 525573184 /nfs/dbraw/zinc/57/31/84/525573184.db2.gz HFDXKYXUKPKHDB-FQEVSTJZSA-N 0 1 434.631 2.316 50 10 IECAMN COc1cccc(OC)c1C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000022589117 526217582 /nfs/dbraw/zinc/21/75/82/526217582.db2.gz YVHAZSOGXFKUJA-HXUWFJFHSA-N 0 1 426.561 2.488 50 10 IECAMN CN1C(=O)NC(=O)/C(=C\c2cc([N+](=O)[O-])ccc2N2CCN(c3ccccc3)CC2)C1=O ZINC000009190213 536322402 /nfs/dbraw/zinc/32/24/02/536322402.db2.gz USEGVHHSRHQWHC-NBVRZTHBSA-N 0 1 435.440 2.013 50 10 IECAMN COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000002828454 555831395 /nfs/dbraw/zinc/83/13/95/555831395.db2.gz PUYPSJGNZXYZCP-UHFFFAOYSA-N 0 1 440.368 2.211 50 10 IECAMN COCCC(=O)N[C@H](C)c1nnc2n1CCN(C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000011790925 556355754 /nfs/dbraw/zinc/35/57/54/556355754.db2.gz MKJJXHDMQORVQG-DUMMIQTOSA-N 0 1 426.565 2.129 50 10 IECAMN CN(C)c1ccc([C@@H](CNS(=O)(=O)c2cc(F)ccc2F)N2CCN(C)CC2)cc1 ZINC000023080607 556997853 /nfs/dbraw/zinc/99/78/53/556997853.db2.gz JCUCGDAKMJLVAD-HXUWFJFHSA-N 0 1 438.544 2.298 50 10 IECAMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=CNc1ccc(N2CCOCC2)cc1 ZINC000104801235 557462278 /nfs/dbraw/zinc/46/22/78/557462278.db2.gz CWPOAFZREJLIBY-SSZFMOIBSA-N 0 1 426.473 2.406 50 10 IECAMN O=C1Nc2ccccc2[C@]12N[C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@H]12 ZINC000016032985 568867670 /nfs/dbraw/zinc/86/76/70/568867670.db2.gz LPHRZKXEPHHPFN-DNBVQBCISA-N 0 1 447.491 2.004 50 10 biogenic IECAMN CCN(CC)c1ncc2c(n1)CC[C@@H](C(=O)NCc1ccc(N3CCN(C)CC3)cc1)C2 ZINC000096310531 569392602 /nfs/dbraw/zinc/39/26/02/569392602.db2.gz FGUOUDAFGDXHKU-HXUWFJFHSA-N 0 1 436.604 2.496 50 10 IECAMN CCCCN1C(=O)NC(=O)C(=CNc2cccc(-c3nn4c(C)nnc4s3)c2)C1=O ZINC000009305514 569521283 /nfs/dbraw/zinc/52/12/83/569521283.db2.gz YUFUYVXVFOSOJM-UVTDQMKNSA-N 0 1 425.474 2.336 50 10 IECAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)N2CCCC2)cc1 ZINC000010188279 569578841 /nfs/dbraw/zinc/57/88/41/569578841.db2.gz PAGIVXWWCYQCMB-FQEVSTJZSA-N 0 1 438.528 2.051 50 10 IECAMN CCOc1cc(/C=C2/C(C)=NN(c3ccc(S(N)(=O)=O)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000012411358 520621800 /nfs/dbraw/zinc/62/18/00/520621800.db2.gz SKTOYMYEKXZTGW-NVNXTCNLSA-N 0 1 446.441 2.153 50 10 IECAMN CCOc1ccc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1 ZINC000021754727 521204246 /nfs/dbraw/zinc/20/42/46/521204246.db2.gz GXCVAAPZMXCNEF-HSZRJFAPSA-N 0 1 446.617 2.418 50 10 IECAMN CCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CCN(CC)CC2)SC1=S ZINC000012112398 521509353 /nfs/dbraw/zinc/50/93/53/521509353.db2.gz UGIVQNAZLKSDNG-VBKFSLOCSA-N 0 1 443.598 2.366 50 10 IECAMN CCOC(=O)c1noc2nc(C)nc(NCCN3CCN(c4ccc(OC)cc4)CC3)c12 ZINC000021539098 521606835 /nfs/dbraw/zinc/60/68/35/521606835.db2.gz UFOJDPRTYODETD-UHFFFAOYSA-N 0 1 440.504 2.346 50 10 IECAMN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cccc(Cl)c2)N2CCN(C)CC2)cc1 ZINC000022809603 522240797 /nfs/dbraw/zinc/24/07/97/522240797.db2.gz RCFUDMLEMIAOHP-OAQYLSRUSA-N 0 1 443.979 2.449 50 10 IECAMN CN1CCN([C@H](CNC(=O)C(=O)Nc2ccccc2)c2ccc3c(c2)CCCN3C)CC1 ZINC000022735216 523919843 /nfs/dbraw/zinc/91/98/43/523919843.db2.gz FZSCJZHLWNMEEU-HSZRJFAPSA-N 0 1 435.572 2.112 50 10 IECAMN CN1CCN([C@H](CNS(=O)(=O)c2cccc(F)c2)c2ccc3c(c2)CCCN3C)CC1 ZINC000022735583 523921602 /nfs/dbraw/zinc/92/16/02/523921602.db2.gz UGHQNKAPHRVXNE-HSZRJFAPSA-N 0 1 446.592 2.475 50 10 IECAMN CCc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1 ZINC000022809637 523966652 /nfs/dbraw/zinc/96/66/52/523966652.db2.gz AYWDENMYRVZQHL-QHCPKHFHSA-N 0 1 437.588 2.358 50 10 IECAMN Cc1cc(C)cc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)c1 ZINC000022822513 524417201 /nfs/dbraw/zinc/41/72/01/524417201.db2.gz ZUFAKALCLRMBDB-HSZRJFAPSA-N 0 1 437.588 2.413 50 10 IECAMN Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)c1C ZINC000022809658 524576419 /nfs/dbraw/zinc/57/64/19/524576419.db2.gz WLHYVTLGHPGKNY-HSZRJFAPSA-N 0 1 437.588 2.413 50 10 IECAMN O=C(CN1CCCCC1)NCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S ZINC000012787931 526737530 /nfs/dbraw/zinc/73/75/30/526737530.db2.gz WQCZFCWTVWTQEB-GZTJUZNOSA-N 0 1 433.555 2.219 50 10 IECAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1SC(=S)N([C@@H]2CCS(=O)(=O)C2)C1=O ZINC000013739217 556298125 /nfs/dbraw/zinc/29/81/25/556298125.db2.gz WNXOGZWHPGJZBX-MLJKTZRHSA-N 0 1 435.552 2.275 50 10 IECAMN CCOC(=O)N1CCCN(C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)CC1 ZINC000058203150 556771651 /nfs/dbraw/zinc/77/16/51/556771651.db2.gz HXBAWSVDIOMFPO-UHFFFAOYSA-N 0 1 447.580 2.081 50 10 IECAMN CN1CCN(c2ccc(CNC(=O)C3CCN(c4nnc5ccccn54)CC3)cc2)CC1 ZINC000065312450 569133846 /nfs/dbraw/zinc/13/38/46/569133846.db2.gz HPEICELUUMIDFX-UHFFFAOYSA-N 0 1 433.560 2.014 50 10 IECAMN COc1ccc(CCN2C(=O)NC(=O)C(=CNCc3ccc(F)cc3)C2=O)cc1OC ZINC000002424369 569302336 /nfs/dbraw/zinc/30/23/36/569302336.db2.gz BJADOGRPLZGZML-GHRIWEEISA-N 0 1 427.432 2.138 50 10 IECAMN CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(CC)CC2)SC1=S ZINC000002374022 132253334 /nfs/dbraw/zinc/25/33/34/132253334.db2.gz MHLRALGXAOLCLQ-PEZBUJJGSA-N 0 1 443.598 2.448 50 10 IECAMN CN1CCc2cc([C@@H](CNS(=O)(=O)c3cccc(F)c3)N3CCN(C)CC3)ccc21 ZINC000022735848 523998052 /nfs/dbraw/zinc/99/80/52/523998052.db2.gz SNCNNLUFNUANTK-JOCHJYFZSA-N 0 1 432.565 2.085 50 10 IECAMN COc1ccccc1OCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000022589409 524661514 /nfs/dbraw/zinc/66/15/14/524661514.db2.gz UWRYKZXHVJDYLO-NRFANRHFSA-N 0 1 426.561 2.245 50 10 IECAMN Cn1c2ccc(/C=C3/C(=O)NN(c4ccc(Br)cc4)C3=O)cc2n(C)c1=O ZINC000000623492 555511404 /nfs/dbraw/zinc/51/14/04/555511404.db2.gz GSDPBNWKMRPZRT-ZROIWOOFSA-N 0 1 427.258 2.101 50 10 IECAMN Cc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2)cc1[N+](=O)[O-] ZINC000002959522 555867314 /nfs/dbraw/zinc/86/73/14/555867314.db2.gz BTDACGQMDNUFMS-UHFFFAOYSA-N 0 1 431.382 2.261 50 10 IECAMN Cc1c(NC=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100792614 556673255 /nfs/dbraw/zinc/67/32/55/556673255.db2.gz DRQRBFOUKVMRKM-QGOAFFKASA-N 0 1 431.452 2.059 50 10 IECAMN CN(C)c1ccc([C@H](CNS(=O)(=O)c2ccc(F)cc2F)N2CCN(C)CC2)cc1 ZINC000023080628 556998148 /nfs/dbraw/zinc/99/81/48/556998148.db2.gz SSJYHYWTMZWEHR-FQEVSTJZSA-N 0 1 438.544 2.298 50 10 IECAMN NC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21 ZINC000220968075 557312806 /nfs/dbraw/zinc/31/28/06/557312806.db2.gz OWASYIVAGSURQJ-CXUHLZMHSA-N 0 1 436.855 2.442 50 10 IECAMN CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2/SC(=S)N(C(C)C)C2=O)CC1 ZINC000064251746 563152444 /nfs/dbraw/zinc/15/24/44/563152444.db2.gz MKAZVHXVFNDIMU-DTQAZKPQSA-N 0 1 443.598 2.446 50 10 IECAMN NS(=O)(=O)c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2ccc[nH]2)c1 ZINC000089780767 569162915 /nfs/dbraw/zinc/16/29/15/569162915.db2.gz BCZZDGOTDNGMBV-UHFFFAOYSA-N 0 1 439.902 2.347 50 10 IECAMN CCN1CCN(c2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(C(C)C)C2=O)CC1 ZINC000001480013 132245906 /nfs/dbraw/zinc/24/59/06/132245906.db2.gz MKAZVHXVFNDIMU-SSZFMOIBSA-N 0 1 443.598 2.446 50 10 IECAMN CN1CCN([C@H](CNS(=O)(=O)c2ccccc2F)c2ccc3c(c2)CCCN3C)CC1 ZINC000022735559 523921161 /nfs/dbraw/zinc/92/11/61/523921161.db2.gz FOOFIRYESQVAKL-JOCHJYFZSA-N 0 1 446.592 2.475 50 10 IECAMN Cc1cccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)c1C ZINC000022734480 524576272 /nfs/dbraw/zinc/57/62/72/524576272.db2.gz UWHUACQEPKDHPJ-XMMPIXPASA-N 0 1 449.599 2.339 50 10 IECAMN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)cc1C ZINC000022734529 525006562 /nfs/dbraw/zinc/00/65/62/525006562.db2.gz RJLGGJPGIWMUOL-XMMPIXPASA-N 0 1 449.599 2.339 50 10 IECAMN CCN1C(=O)/C(=C/c2c(=O)n3cccc(C)c3nc2N2CCN(CC)CC2)SC1=S ZINC000001246983 535426022 /nfs/dbraw/zinc/42/60/22/535426022.db2.gz YFPKYYLWFFKOFW-SSZFMOIBSA-N 0 1 443.598 2.366 50 10 IECAMN COc1ccccc1N1C(=O)C(=CNc2ccccc2N2CCOCC2)C(=O)NC1=S ZINC000017251261 557043142 /nfs/dbraw/zinc/04/31/42/557043142.db2.gz QWUNISDVQDLPKH-CCEZHUSRSA-N 0 1 438.509 2.276 50 10 IECAMN CCCCN1C(=O)[N-]C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@H+]2C)C1=O ZINC000103089602 557417181 /nfs/dbraw/zinc/41/71/81/557417181.db2.gz DUZRJVRGWPLIEY-YVGNARHYSA-N 0 1 444.488 2.145 50 10 IECAMN O=C1NC(=O)c2cc(NS(=O)(=O)c3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21 ZINC000008835919 569477990 /nfs/dbraw/zinc/47/79/90/569477990.db2.gz POVFWFAGGUSENJ-UHFFFAOYSA-N 0 1 432.413 2.146 50 10 IECAMN COc1ccccc1N1C(=O)/C(=C/NN2CCCC[C@H]2c2cccnc2)C(=O)NC1=S ZINC000004620599 132272638 /nfs/dbraw/zinc/27/26/38/132272638.db2.gz HJMARDKJRNRNCR-ZQHZRZASSA-N 0 1 437.525 2.454 50 10 IECAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2cccc(Cl)c2)N2CCN(C)CC2)cc1 ZINC000022809596 522247102 /nfs/dbraw/zinc/24/71/02/522247102.db2.gz RCFUDMLEMIAOHP-NRFANRHFSA-N 0 1 443.979 2.449 50 10 IECAMN CN1CCN([C@@H](CNS(=O)(=O)c2ccccc2F)c2ccc3c(c2)CCCN3C)CC1 ZINC000022735556 523917970 /nfs/dbraw/zinc/91/79/70/523917970.db2.gz FOOFIRYESQVAKL-QFIPXVFZSA-N 0 1 446.592 2.475 50 10 IECAMN 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/nfs/dbraw/zinc/99/81/59/556998159.db2.gz SBZPHWZDJUAEIK-OAQYLSRUSA-N 0 1 434.581 2.467 50 10 IECAMN Cc1ccc(N2NC(=O)/C(=C\c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1C ZINC000032099397 568780571 /nfs/dbraw/zinc/78/05/71/568780571.db2.gz SWDUJXJXLHWATK-DEDYPNTBSA-N 0 1 436.493 2.203 50 10 IECAMN COc1ccc(CNC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000008964084 569491223 /nfs/dbraw/zinc/49/12/23/569491223.db2.gz GMWJBOIHPIOXIM-QHCPKHFHSA-N 0 1 436.556 2.257 50 10 IECAMN CN(C)c1ccc([C@@H](CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)N2CCCC2)cc1 ZINC000010188278 569578830 /nfs/dbraw/zinc/57/88/30/569578830.db2.gz PAGIVXWWCYQCMB-HXUWFJFHSA-N 0 1 438.528 2.051 50 10 IECAMN COC(=O)c1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1 ZINC000010188289 569578879 /nfs/dbraw/zinc/57/88/79/569578879.db2.gz SYAXIFZQYNQQGF-NRFANRHFSA-N 0 1 438.528 2.431 50 10 IECAMN CCc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000022809810 521857217 /nfs/dbraw/zinc/85/72/17/521857217.db2.gz 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COc1ccc(N2CCN(C(=O)CCC3=Nc4ccccc4S(=O)(=O)N3)CC2)cc1 ZINC000009529599 536677852 /nfs/dbraw/zinc/67/78/52/536677852.db2.gz GMWVCTYKOBMSDL-UHFFFAOYSA-N 0 1 428.514 2.146 50 10 IECAMN COc1ccc(CN2C(=O)NC(=O)/C(=C/c3ccc(OC)c(OC)c3OC)C2=O)cc1 ZINC000004456449 556299643 /nfs/dbraw/zinc/29/96/43/556299643.db2.gz GTCHKNLDSWPQIC-WJDWOHSUSA-N 0 1 426.425 2.383 50 10 IECAMN Cc1c(NC=C2C(=O)NC(=S)N(c3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100789478 556673066 /nfs/dbraw/zinc/67/30/66/556673066.db2.gz GTXPDVJJPIYSSW-GHRIWEEISA-N 0 1 433.493 2.228 50 10 IECAMN COc1ccc(N2CCN(C[C@@H](O)COCc3cc(OC)c(OC)c(OC)c3)CC2)cc1 ZINC000020109792 556984807 /nfs/dbraw/zinc/98/48/07/556984807.db2.gz GFHFDKJVAIDBND-HXUWFJFHSA-N 0 1 446.544 2.421 50 10 IECAMN CN(C)c1ccc([C@H](CNS(=O)(=O)c2cc(F)ccc2F)N2CCN(C)CC2)cc1 ZINC000023080608 556997871 /nfs/dbraw/zinc/99/78/71/556997871.db2.gz JCUCGDAKMJLVAD-FQEVSTJZSA-N 0 1 438.544 2.298 50 10 IECAMN Cc1cc(F)ccc1S(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000023080642 556998168 /nfs/dbraw/zinc/99/81/68/556998168.db2.gz SBZPHWZDJUAEIK-NRFANRHFSA-N 0 1 434.581 2.467 50 10 IECAMN CCn1cc(C)c(C(=O)[O-])c1CC(=O)NCC[NH+]1CCN(c2ccc(OC)cc2)CC1 ZINC000064980707 569078179 /nfs/dbraw/zinc/07/81/79/569078179.db2.gz QIJLDNBJLUHQMV-UHFFFAOYSA-N 0 1 428.533 2.004 50 10 IECAMN CCn1c2cc(C(=O)NCc3ccc(N4CCN(C)CC4)cc3)ccc2n2nccc2c1=O ZINC000065270833 569127628 /nfs/dbraw/zinc/12/76/28/569127628.db2.gz FYNMFHIZUSPUCP-UHFFFAOYSA-N 0 1 444.539 2.351 50 10 IECAMN CN(C)S(=O)(=O)N1CC[NH+](Cc2c([O-])ccc3c(-c4ccccc4)cc(=O)oc32)CC1 ZINC000095473162 569372374 /nfs/dbraw/zinc/37/23/74/569372374.db2.gz YLWMXGAONCASPE-UHFFFAOYSA-N 0 1 443.525 2.090 50 10 biogenic IECAMN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)N2CCN(C)CC2)cc1 ZINC000022809783 522241141 /nfs/dbraw/zinc/24/11/41/522241141.db2.gz REJOJFRPJFIACH-OAQYLSRUSA-N 0 1 445.514 2.074 50 10 IECAMN COc1ccc(C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)c(OC)c1 ZINC000022589334 523707984 /nfs/dbraw/zinc/70/79/84/523707984.db2.gz 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IECAMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(N=CC3C(=O)OC(C)(C)OC3=O)cc2)n1 ZINC000010121081 555691481 /nfs/dbraw/zinc/69/14/81/555691481.db2.gz BNQGKIDGZZOFHG-UHFFFAOYSA-N 0 1 432.458 2.026 50 10 IECAMN CCOC(=O)c1c(NC(=O)C[C@@H]([NH2+]CCCN(C)C)C(=O)[O-])sc2c1CCCC2 ZINC000022997113 556839235 /nfs/dbraw/zinc/83/92/35/556839235.db2.gz XLPASWCYGGXMGC-CQSZACIVSA-N 0 1 425.551 2.127 50 10 IECAMN CCS(=O)(=O)N(C)c1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000067602029 556843349 /nfs/dbraw/zinc/84/33/49/556843349.db2.gz XVZNPYROEBEPOL-UHFFFAOYSA-N 0 1 430.574 2.154 50 10 IECAMN COc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1 ZINC000023080589 556997809 /nfs/dbraw/zinc/99/78/09/556997809.db2.gz CZCUICRGGNMITI-QFIPXVFZSA-N 0 1 432.590 2.028 50 10 IECAMN COc1cc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n32)cc(OC)c1 ZINC000015732628 568815697 /nfs/dbraw/zinc/81/56/97/568815697.db2.gz BARUCSUEFQOVAS-UHFFFAOYSA-N 0 1 427.442 2.426 50 10 IECAMN C[C@@H](C(=O)NCCc1cnc[nH]1)N1C(=O)C(=Cc2ccc3c(c2)OCO3)SC1=S 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/nfs/dbraw/zinc/99/81/86/556998186.db2.gz SSJYHYWTMZWEHR-HXUWFJFHSA-N 0 1 438.544 2.298 50 10 IECAMN CN(C)c1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4cccc(Cl)c4)c3O)=NN2)cc1 ZINC000101763119 557297412 /nfs/dbraw/zinc/29/74/12/557297412.db2.gz QKXUDWLDALWUCY-INIZCTEOSA-N 0 1 425.876 2.390 50 10 IECAMN CCOC(=O)c1noc2ncnc(NCCN3CCN(c4ccc(OC)cc4)CC3)c12 ZINC000015735183 568816538 /nfs/dbraw/zinc/81/65/38/568816538.db2.gz UJVIASULNSRQCE-UHFFFAOYSA-N 0 1 426.477 2.037 50 10 IECAMN CCN(CC)c1ncc2c(n1)CC[C@H](C(=O)NCc1ccc(N3CCN(C)CC3)cc1)C2 ZINC000096310530 569392655 /nfs/dbraw/zinc/39/26/55/569392655.db2.gz FGUOUDAFGDXHKU-FQEVSTJZSA-N 0 1 436.604 2.496 50 10 IECAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc3c(c2)OCCO3)N2CCCC2)cc1 ZINC000010188285 569578887 /nfs/dbraw/zinc/57/88/87/569578887.db2.gz BXORLRYBRSZSKR-FQEVSTJZSA-N 0 1 438.528 2.416 50 10 IECAMN CN(C)c1ccc([C@@H](CNS(=O)(=O)CCc2ccccc2)N2CCN(C)CC2)cc1 ZINC000022589515 522245181 /nfs/dbraw/zinc/24/51/81/522245181.db2.gz WKRSYOBCYXKBQP-HSZRJFAPSA-N 0 1 430.618 2.203 50 10 IECAMN COc1cccc(OC)c1C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000022589110 526217091 /nfs/dbraw/zinc/21/70/91/526217091.db2.gz YVHAZSOGXFKUJA-FQEVSTJZSA-N 0 1 426.561 2.488 50 10 IECAMN COc1cccc(OCC(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)c1 ZINC000022589426 526228919 /nfs/dbraw/zinc/22/89/19/526228919.db2.gz XOJVLDYBTKUQGT-HSZRJFAPSA-N 0 1 426.561 2.245 50 10 IECAMN COc1ccc(N2C(=O)/C(=C\c3cc([N+](=O)[O-])c(OC)cc3OC)C(=O)NC2=S)cc1 ZINC000006645207 536658294 /nfs/dbraw/zinc/65/82/94/536658294.db2.gz OBPLTFWUKXEKNJ-ZSOIEALJSA-N 0 1 443.437 2.452 50 10 IECAMN Cc1ccc2c(c1)[C@@]1(N[C@H](Cc3ccc(O)c(O)c3)[C@H]3C(=O)N(C(C)(C)C)C(=O)[C@H]31)C(=O)N2 ZINC000016024892 556576208 /nfs/dbraw/zinc/57/62/08/556576208.db2.gz HCNRHKZZSADFHD-OIBPMIBVSA-N 0 1 449.507 2.168 50 10 IECAMN C[C@@H](NC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1[O-])C(=O)NCc1ccco1 ZINC000072311893 556591725 /nfs/dbraw/zinc/59/17/25/556591725.db2.gz FDHLXNWIPFUAMH-GFCCVEGCSA-N 0 1 449.510 2.282 50 10 IECAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)c(Br)c(Br)c1O ZINC000016688137 556626050 /nfs/dbraw/zinc/62/60/50/556626050.db2.gz AIHHPFXIXVZOMU-UHFFFAOYSA-N 0 1 434.040 2.065 50 10 IECAMN COc1cccc(N2C(=O)C(=CNc3ccc(N4CCOCC4)cc3)C(=O)NC2=S)c1 ZINC000104798813 557461973 /nfs/dbraw/zinc/46/19/73/557461973.db2.gz VVFFXAUCQUIDNW-RGEXLXHISA-N 0 1 438.509 2.276 50 10 IECAMN CCOc1ccc(NC(=O)C(=O)NCCCN2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000012069504 557526104 /nfs/dbraw/zinc/52/61/04/557526104.db2.gz ZMVCNMYTTXJMEL-UHFFFAOYSA-N 0 1 440.544 2.361 50 10 IECAMN COC(=O)C1C(CN2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@@H]1c1cccs1 ZINC000057415964 569434202 /nfs/dbraw/zinc/43/42/02/569434202.db2.gz OGPVPFMUZBNIKJ-HXUWFJFHSA-N 0 1 442.541 2.360 50 10 IECAMN COC(=O)C1C(CN2CCN(c3ccc(OC)cc3)CC2)=NC(=O)N[C@H]1c1cccs1 ZINC000057415961 569434259 /nfs/dbraw/zinc/43/42/59/569434259.db2.gz OGPVPFMUZBNIKJ-FQEVSTJZSA-N 0 1 442.541 2.360 50 10 IECAMN CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)ccc1OCC(=O)OC ZINC000012868201 520628665 /nfs/dbraw/zinc/62/86/65/520628665.db2.gz ZZLQBUJJHOGVLX-LFIBNONCSA-N 0 1 430.457 2.432 50 10 IECAMN CN(C)c1ccc([C@H](CNS(=O)(=O)CCc2ccccc2)N2CCN(C)CC2)cc1 ZINC000022589508 522247591 /nfs/dbraw/zinc/24/75/91/522247591.db2.gz WKRSYOBCYXKBQP-QHCPKHFHSA-N 0 1 430.618 2.203 50 10 IECAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)N2CCN(C)CC2)cc1 ZINC000022809776 522248536 /nfs/dbraw/zinc/24/85/36/522248536.db2.gz REJOJFRPJFIACH-NRFANRHFSA-N 0 1 445.514 2.074 50 10 IECAMN CN1CCc2cc([C@@H](CNS(=O)(=O)c3ccccc3F)N3CCN(C)CC3)ccc21 ZINC000022735797 523998466 /nfs/dbraw/zinc/99/84/66/523998466.db2.gz LYJKJNRVWBJNGL-OAQYLSRUSA-N 0 1 432.565 2.085 50 10 IECAMN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1C ZINC000022809705 525005281 /nfs/dbraw/zinc/00/52/81/525005281.db2.gz NGNVUXQGYLMNLG-QHCPKHFHSA-N 0 1 437.588 2.413 50 10 IECAMN COc1cccc(N2C(=O)C(=CNc3ccc(N4CCOCC4)cc3)C(=O)NC2=S)c1 ZINC000001015618 526137576 /nfs/dbraw/zinc/13/75/76/526137576.db2.gz VVFFXAUCQUIDNW-XMHGGMMESA-N 0 1 438.509 2.276 50 10 IECAMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(C)=NN(c2ccc(S(N)(=O)=O)cc2)C1=O ZINC000001184087 555673106 /nfs/dbraw/zinc/67/31/06/555673106.db2.gz HXMVGFKXBMJJAN-UNOMPAQXSA-N 0 1 437.481 2.340 50 10 IECAMN Cc1ccc(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cc1N(C)S(C)(=O)=O ZINC000065363203 556834728 /nfs/dbraw/zinc/83/47/28/556834728.db2.gz ZILYRUDMFLBHFH-UHFFFAOYSA-N 0 1 430.574 2.073 50 10 IECAMN CCN(CC)c1ccc(/C=C2\C(=O)NC(=O)N(CCCCCCNC(N)=O)C2=O)cc1 ZINC000033886884 557375141 /nfs/dbraw/zinc/37/51/41/557375141.db2.gz INBMMJDYSREKKW-OBGWFSINSA-N 0 1 429.521 2.223 50 10 IECAMN CCCCCCN1C(=O)NC(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C1=O ZINC000100463704 557404666 /nfs/dbraw/zinc/40/46/66/557404666.db2.gz HICDEVOITSXOSY-SAPNQHFASA-N 0 1 425.489 2.439 50 10 IECAMN CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCN(CC)CC2)SC1=S ZINC000034377748 557417776 /nfs/dbraw/zinc/41/77/76/557417776.db2.gz OWCDPZOGJPBQTA-FYWRMAATSA-N 0 1 429.571 2.058 50 10 IECAMN NS(=O)(=O)c1ccc(-n2cccc2/C=C2\C(=O)NN(c3cccc(Cl)c3)C2=O)cc1 ZINC000006142995 568845425 /nfs/dbraw/zinc/84/54/25/568845425.db2.gz CDVOVZOQGCBTJN-LDADJPATSA-N 0 1 442.884 2.240 50 10 IECAMN O=C1Nc2ccccc2[C@]12N[C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@H]12 ZINC000016032986 568867613 /nfs/dbraw/zinc/86/76/13/568867613.db2.gz LPHRZKXEPHHPFN-CCIIEHSASA-N 0 1 447.491 2.004 50 10 biogenic IECAMN NS(=O)(=O)c1ccc(-n2cccc2/C=C2/C(=O)NN(c3cccc(Cl)c3)C2=O)cc1 ZINC000016398898 568887955 /nfs/dbraw/zinc/88/79/55/568887955.db2.gz CDVOVZOQGCBTJN-PDGQHHTCSA-N 0 1 442.884 2.240 50 10 IECAMN CCOc1ccc(N2C(=O)C(=CNCc3ccc4c(c3)OCO4)C(=O)NC2=S)cc1 ZINC000104189540 568900800 /nfs/dbraw/zinc/90/08/00/568900800.db2.gz ZWFGNVLPNZYLLX-LFIBNONCSA-N 0 1 425.466 2.235 50 10 IECAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCCOc1ccc(OC)cc1 ZINC000002977065 569433644 /nfs/dbraw/zinc/43/36/44/569433644.db2.gz GCOIARVLESNJTP-UHFFFAOYSA-N 0 1 426.425 2.301 50 10 IECAMN O=C(C[C@H](c1cccnc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230460385 569441638 /nfs/dbraw/zinc/44/16/38/569441638.db2.gz NHRBWIRBSZEUDR-QGZVFWFLSA-N 0 1 446.463 2.087 50 10 IECAMN O=C(C[C@@H](c1cccnc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000217703404 569451980 /nfs/dbraw/zinc/45/19/80/569451980.db2.gz RKBFVKXUNUXSLV-KRWDZBQOSA-N 0 1 446.463 2.087 50 10 biogenic IECAMN COc1ccc(CNC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCCC2)cc1 ZINC000008964083 569491185 /nfs/dbraw/zinc/49/11/85/569491185.db2.gz GMWJBOIHPIOXIM-HSZRJFAPSA-N 0 1 436.556 2.257 50 10 IECAMN O=C1NC(=S)N(c2ccccc2F)C(=O)C1=CNc1ccc(N2CCOCC2)cc1 ZINC000000638441 132228145 /nfs/dbraw/zinc/22/81/45/132228145.db2.gz CWPOAFZREJLIBY-DTQAZKPQSA-N 0 1 426.473 2.406 50 10 IECAMN CC(C)Cc1nnc(NC(=O)CSc2nc(-c3ccco3)nc3cc(=O)[nH]n32)s1 ZINC000021537340 519469127 /nfs/dbraw/zinc/46/91/27/519469127.db2.gz LTXQVFJKSDBMHA-UHFFFAOYSA-N 0 1 431.503 2.458 50 10 IECAMN CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(F)cc2F)N2CCN(C)CC2)cc1 ZINC000022809631 522241211 /nfs/dbraw/zinc/24/12/11/522241211.db2.gz RSEGFXVTGFRQPI-OAQYLSRUSA-N 0 1 445.514 2.074 50 10 IECAMN CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc(Cl)cc2)N2CCN(C)CC2)cc1 ZINC000022809583 522247159 /nfs/dbraw/zinc/24/71/59/522247159.db2.gz FEAUUUGLLLSKCC-NRFANRHFSA-N 0 1 443.979 2.449 50 10 IECAMN CN1CCN([C@@H](CNS(=O)(=O)c2cccc(F)c2)c2ccc3c(c2)CCCN3C)CC1 ZINC000022735580 523917743 /nfs/dbraw/zinc/91/77/43/523917743.db2.gz UGHQNKAPHRVXNE-QHCPKHFHSA-N 0 1 446.592 2.475 50 10 IECAMN CCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)cc1 ZINC000022734424 523967760 /nfs/dbraw/zinc/96/77/60/523967760.db2.gz RCMVBEQAAAWJRM-XMMPIXPASA-N 0 1 449.599 2.285 50 10 IECAMN CN1CCc2cc([C@@H](CNC(=O)COc3ccccc3F)N3CCN(C)CC3)ccc21 ZINC000022733829 523998603 /nfs/dbraw/zinc/99/86/03/523998603.db2.gz FGEOMBWYYLINFH-JOCHJYFZSA-N 0 1 426.536 2.302 50 10 IECAMN CN1CCc2cc([C@H](CNS(=O)(=O)c3ccccc3F)N3CCN(C)CC3)ccc21 ZINC000022735794 523999398 /nfs/dbraw/zinc/99/93/98/523999398.db2.gz LYJKJNRVWBJNGL-NRFANRHFSA-N 0 1 432.565 2.085 50 10 IECAMN Cc1cc(C)cc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)c1 ZINC000022822500 524415684 /nfs/dbraw/zinc/41/56/84/524415684.db2.gz ZUFAKALCLRMBDB-QHCPKHFHSA-N 0 1 437.588 2.413 50 10 IECAMN COc1ccc(OCC(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1 ZINC000022589432 524931941 /nfs/dbraw/zinc/93/19/41/524931941.db2.gz JCPKERBAKKIGCC-QHCPKHFHSA-N 0 1 426.561 2.245 50 10 IECAMN Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)c(C)c1 ZINC000022809722 525007090 /nfs/dbraw/zinc/00/70/90/525007090.db2.gz WKDCAODSUVKBDR-HSZRJFAPSA-N 0 1 437.588 2.413 50 10 IECAMN COc1ccc(C)cc1S(=O)(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000023080585 556997937 /nfs/dbraw/zinc/99/79/37/556997937.db2.gz MPUBOUTWXPPXNE-NRFANRHFSA-N 0 1 446.617 2.337 50 10 IECAMN COc1ccc(N2CCN(CCCNC(=O)c3cc(C(F)(F)F)n(C)n3)CC2)cc1 ZINC000033321038 557105786 /nfs/dbraw/zinc/10/57/86/557105786.db2.gz YYUDUINNOHYVNW-UHFFFAOYSA-N 0 1 425.455 2.390 50 10 IECAMN Cc1c(NC=C2C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000101068248 557222232 /nfs/dbraw/zinc/22/22/32/557222232.db2.gz IWGQCVNAPZVRGO-LDADJPATSA-N 0 1 449.442 2.198 50 10 IECAMN CCc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1 ZINC000023857722 557376677 /nfs/dbraw/zinc/37/66/77/557376677.db2.gz WPKQNXYOKRSZMK-DEOSSOPVSA-N 0 1 449.599 2.285 50 10 IECAMN CCc1ccccc1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1 ZINC000023857720 557376721 /nfs/dbraw/zinc/37/67/21/557376721.db2.gz WPKQNXYOKRSZMK-XMMPIXPASA-N 0 1 449.599 2.285 50 10 IECAMN O=C1Nc2ccccc2[C@@]12N[C@@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@H]12 ZINC000016032983 568867576 /nfs/dbraw/zinc/86/75/76/568867576.db2.gz LPHRZKXEPHHPFN-ZPIFVSINSA-N 0 1 447.491 2.004 50 10 biogenic IECAMN O=C1Nc2ccccc2[C@@]12N[C@H](Cc1ccc(O)c(O)c1)[C@H]1C(=O)N(C3CCCC3)C(=O)[C@H]12 ZINC000016032984 568867603 /nfs/dbraw/zinc/86/76/03/568867603.db2.gz LPHRZKXEPHHPFN-DUHPJZPXSA-N 0 1 447.491 2.004 50 10 biogenic IECAMN CCN1C(=O)/C(=C\c2c(=O)n3cccc(C)c3nc2N2CCN(CC)CC2)SC1=S ZINC000028629676 569415883 /nfs/dbraw/zinc/41/58/83/569415883.db2.gz YFPKYYLWFFKOFW-DTQAZKPQSA-N 0 1 443.598 2.366 50 10 IECAMN O=C(C[C@H](c1cccnc1)c1c(O)nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000217703317 569451999 /nfs/dbraw/zinc/45/19/99/569451999.db2.gz RKBFVKXUNUXSLV-QGZVFWFLSA-N 0 1 446.463 2.087 50 10 biogenic IECAMN CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCCOc1ccccc1OC ZINC000009762316 569566411 /nfs/dbraw/zinc/56/64/11/569566411.db2.gz FJOMOERGCVNVGA-UHFFFAOYSA-N 0 1 426.425 2.301 50 10 IECAMN CCOc1ccc(S(=O)(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1 ZINC000021754730 521201698 /nfs/dbraw/zinc/20/16/98/521201698.db2.gz GXCVAAPZMXCNEF-QHCPKHFHSA-N 0 1 446.617 2.418 50 10 IECAMN CCOC(=O)c1nc2onc(C)c2c(NCCN2CCN(c3ccc(OC)cc3)CC2)n1 ZINC000021646138 521600260 /nfs/dbraw/zinc/60/02/60/521600260.db2.gz IZXSCJNGARHTKJ-UHFFFAOYSA-N 0 1 440.504 2.346 50 10 IECAMN CCc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N1CCN(C)CC1 ZINC000022809804 521858015 /nfs/dbraw/zinc/85/80/15/521858015.db2.gz GBJQNTRAQSCIAJ-QHCPKHFHSA-N 0 1 437.588 2.358 50 10 IECAMN Cc1ccc(C)c(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)c1 ZINC000022734547 524130976 /nfs/dbraw/zinc/13/09/76/524130976.db2.gz SXWNIAZQZTWTKB-XMMPIXPASA-N 0 1 449.599 2.339 50 10 IECAMN Cc1ccc(C)c(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)c1 ZINC000022809735 524132924 /nfs/dbraw/zinc/13/29/24/524132924.db2.gz BRAWNIJERZSXNC-HSZRJFAPSA-N 0 1 437.588 2.413 50 10 IECAMN Cc1cccc(C)c1NC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1 ZINC000022734492 524268332 /nfs/dbraw/zinc/26/83/32/524268332.db2.gz PGWVWEUQAWFVMY-HSZRJFAPSA-N 0 1 449.599 2.339 50 10 IECAMN COc1ccc(N2C(=O)/C(=C/c3cc(OC)c(O)c(OC)c3)C(=O)NC2=S)c(OC)c1 ZINC000001130591 524382375 /nfs/dbraw/zinc/38/23/75/524382375.db2.gz KOLVGEIEXBLGDC-NTUHNPAUSA-N 0 1 444.465 2.258 50 10 IECAMN Cc1cc(C)cc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCN3C)N2CCN(C)CC2)c1 ZINC000022734255 524417982 /nfs/dbraw/zinc/41/79/82/524417982.db2.gz BCEADCDCIJHXAZ-XMMPIXPASA-N 0 1 449.599 2.339 50 10 IECAMN Cc1cccc(NC(=O)C(=O)NC[C@@H](c2ccc3c(c2)CCCN3C)N2CCN(C)CC2)c1 ZINC000022735011 524576022 /nfs/dbraw/zinc/57/60/22/524576022.db2.gz XSEUZXIFBSVXGP-DEOSSOPVSA-N 0 1 449.599 2.421 50 10 IECAMN COc1ccccc1OCC(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CCN(C)CC1 ZINC000022733832 524661536 /nfs/dbraw/zinc/66/15/36/524661536.db2.gz GLNWJRPZONRYTG-JOCHJYFZSA-N 0 1 438.572 2.171 50 10 IECAMN Cc1ccc(NC(=O)C(=O)NC[C@@H](c2ccc(N(C)C)cc2)N2CCN(C)CC2)cc1F ZINC000022809789 525003186 /nfs/dbraw/zinc/00/31/86/525003186.db2.gz QYNDTVAWFJQHDL-QFIPXVFZSA-N 0 1 441.551 2.244 50 10 IECAMN COc1cccc(N2C(=O)/C(=C\c3cc4c(cc3[N+](=O)[O-])OCO4)C(=O)NC2=S)c1 ZINC000012371579 526138914 /nfs/dbraw/zinc/13/89/14/526138914.db2.gz VGZZJVJZTWQBMZ-ACAGNQJTSA-N 0 1 427.394 2.163 50 10 IECAMN CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CCN(CC)CC2)SC1=S ZINC000002331055 535425026 /nfs/dbraw/zinc/42/50/26/535425026.db2.gz OWCDPZOGJPBQTA-SQFISAMPSA-N 0 1 429.571 2.058 50 10 IECAMN COCCC(=O)N[C@@H](C)c1nnc2n1CCN(C/C=C/c1ccc(N(C)C)cc1)CC2 ZINC000011790924 556355768 /nfs/dbraw/zinc/35/57/68/556355768.db2.gz MKJJXHDMQORVQG-QWNKOJSDSA-N 0 1 426.565 2.129 50 10 IECAMN COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC=C1C(=O)NC(=O)N(Cc2ccccc2)C1=O ZINC000100757695 556665999 /nfs/dbraw/zinc/66/59/99/556665999.db2.gz VCAZERSLRQBALC-LVSKKATPSA-N 0 1 446.463 2.004 50 10 biogenic IECAMN Cc1c(C(=O)NCc2ccc(N3CCN(C)CC3)cc2)cccc1N(C)S(C)(=O)=O ZINC000065364075 556835487 /nfs/dbraw/zinc/83/54/87/556835487.db2.gz JQIACXOXHXDQGH-UHFFFAOYSA-N 0 1 430.574 2.073 50 10 IECAMN CCOC(=O)c1c(NC(=O)C[C@H]([NH2+]CCCN(C)C)C(=O)[O-])sc2c1CCCC2 ZINC000022997116 556839204 /nfs/dbraw/zinc/83/92/04/556839204.db2.gz XLPASWCYGGXMGC-AWEZNQCLSA-N 0 1 425.551 2.127 50 10 IECAMN Cc1cc(S(=O)(=O)NCc2ccc(N3CCN(C)CC3)cc2)ccc1N1CCCC1=O ZINC000067629435 556845198 /nfs/dbraw/zinc/84/51/98/556845198.db2.gz ORIGRZQLWYFNGW-UHFFFAOYSA-N 0 1 442.585 2.352 50 10 IECAMN O=C(c1ccco1)N1CCN(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)CC1 ZINC000000627728 557122398 /nfs/dbraw/zinc/12/23/98/557122398.db2.gz SPOFXIYIXFIGFA-QINSGFPZSA-N 0 1 444.900 2.023 50 10 IECAMN Cc1c(NC=C2C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000100142650 557242542 /nfs/dbraw/zinc/24/25/42/557242542.db2.gz DRQRBFOUKVMRKM-AQTBWJFISA-N 0 1 431.452 2.059 50 10 IECAMN COc1ccc(N2CCN(CCCNC(=O)[C@H]3Cc4ccccc4N3C(C)=O)CC2)cc1 ZINC000015773247 568823099 /nfs/dbraw/zinc/82/30/99/568823099.db2.gz RYNLTMVGXPNYQZ-XMMPIXPASA-N 0 1 436.556 2.301 50 10 IECAMN CCc1ccc(N2NC(=O)/C(=C/c3cccn3-c3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000006179582 568853611 /nfs/dbraw/zinc/85/36/11/568853611.db2.gz PNLZGQWNWBBNPB-ZHZULCJRSA-N 0 1 436.493 2.149 50 10 IECAMN COc1ccccc1N1C(=O)/C(=C/NN2CCCC[C@@H]2c2cccnc2)C(=O)NC1=S ZINC000009310707 569521799 /nfs/dbraw/zinc/52/17/99/569521799.db2.gz HJMARDKJRNRNCR-FYPAKXHLSA-N 0 1 437.525 2.454 50 10 IECAMN COC(=O)c1ccc(NC(=O)C(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCCC2)cc1 ZINC000010188288 569578847 /nfs/dbraw/zinc/57/88/47/569578847.db2.gz SYAXIFZQYNQQGF-OAQYLSRUSA-N 0 1 438.528 2.431 50 10 IECAMN