smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1N(CCc2ccccc2)C[C@@H]2C[C@@H](c3cnc(-c4ccccc4)s3)N3CCC[C@@]123 ZINC000012574020 527037904 /nfs/dbraw/zinc/03/79/04/527037904.db2.gz LSAQCUUMIGDCON-MCEYFSPLSA-N 0 3 429.589 4.791 10 0 IJAEHN O=C1NCCN1CCN1CCC(n2cc(-c3ccc(F)cc3)c3ccc(Cl)cc32)CC1 ZINC000013731228 563001771 /nfs/dbraw/zinc/00/17/71/563001771.db2.gz IXWMONQJSSRIPH-UHFFFAOYSA-N 0 3 440.950 4.763 10 0 IJAEHN Cc1c(-c2ccc(F)cc2)c2cc(C)ccc2n1C1=CCN(CCN2CCNC2=O)CC1 ZINC000027524528 563043115 /nfs/dbraw/zinc/04/31/15/563043115.db2.gz REEDEDPSJLIHLC-UHFFFAOYSA-N 0 3 432.543 4.636 10 0 IJAEHN O=C(NCc1cccs1)c1cc2cc(C3(O)CCN(Cc4ccccc4)CC3)ccc2o1 ZINC000012051511 556392444 /nfs/dbraw/zinc/39/24/44/556392444.db2.gz UJIYHRMDSNQHTG-UHFFFAOYSA-N 0 3 446.572 4.908 10 0 IJAEHN Cc1ccc(-c2ccc(CNCCSc3nnnn3-c3ccccc3)o2)cc1Cl ZINC000020876653 525750306 /nfs/dbraw/zinc/75/03/06/525750306.db2.gz YYJFBIKDCQAYMA-UHFFFAOYSA-N 0 3 425.945 4.766 10 0 IJAEHN COc1ccc(NC(=O)CCC2CCN(Cc3ccc4ccccc4n3)CC2)c(OC)c1 ZINC000011818688 556360588 /nfs/dbraw/zinc/36/05/88/556360588.db2.gz DNRLAFJJOWAGKE-UHFFFAOYSA-N 0 3 433.552 4.883 10 0 IJAEHN CN(C[C@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1noc2c1CCCC2 ZINC000019111647 556699854 /nfs/dbraw/zinc/69/98/54/556699854.db2.gz KYKCKHBXJQOHOJ-GOSISDBHSA-N 0 3 449.517 4.599 10 0 IJAEHN CCCOc1c(Cl)cc(CNCCSc2nnnn2-c2ccccc2)cc1Cl ZINC000020926508 520295394 /nfs/dbraw/zinc/29/53/94/520295394.db2.gz ZENLROGEJVIMBI-UHFFFAOYSA-N 0 3 438.384 4.640 10 0 IJAEHN Cc1ccc2nc(N3CCC(N4CCC([C@@H](O)c5cccs5)CC4)CC3)nc(C)c2c1 ZINC000012455467 526252100 /nfs/dbraw/zinc/25/21/00/526252100.db2.gz ABBVUAQYPZRSFE-XMMPIXPASA-N 0 3 436.625 4.723 10 0 IJAEHN Clc1ccccc1-c1ccc(CNCCCSc2nnnn2-c2ccccc2)o1 ZINC000020876092 526983778 /nfs/dbraw/zinc/98/37/78/526983778.db2.gz PEHXSWHULQDJJM-UHFFFAOYSA-N 0 3 425.945 4.848 10 0 IJAEHN Cc1cccc(CN2CCCN(c3ccc(NC(=O)c4cc(F)cc(F)c4)cn3)CC2)c1 ZINC000034681935 555815663 /nfs/dbraw/zinc/81/56/63/555815663.db2.gz RYXJNLMKRDFJSR-UHFFFAOYSA-N 0 3 436.506 4.633 10 0 IJAEHN CCOc1cc(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)ccc1OC ZINC000011841302 556660504 /nfs/dbraw/zinc/66/05/04/556660504.db2.gz RUABYVOPECVUEO-UHFFFAOYSA-N 0 3 437.502 4.930 10 0 IJAEHN Cc1c(-c2ccc(F)cc2)c2cc(C)ccc2n1C1CCN(CCN2CCNC2=O)CC1 ZINC000000604455 562918777 /nfs/dbraw/zinc/91/87/77/562918777.db2.gz OUEICZGYFSHCOY-UHFFFAOYSA-N 0 3 434.559 4.726 10 0 IJAEHN CCCOc1c(Br)cc(CNC[C@H](O)c2ccccc2)cc1Br ZINC000020926884 520290458 /nfs/dbraw/zinc/29/04/58/520290458.db2.gz JKQJJHWBKWYDGE-KRWDZBQOSA-N 0 3 443.179 4.824 10 0 IJAEHN COc1cc(Br)cc(CNC[C@@H](O)c2ccccc2)c1OCc1ccccc1 ZINC000020476821 522026510 /nfs/dbraw/zinc/02/65/10/522026510.db2.gz JKOFAUDBCZFEJM-OAQYLSRUSA-N 0 3 442.353 4.860 10 0 IJAEHN CCOc1cc(CNCCCN2CCCC2=O)cc(Cl)c1OCc1ccccc1F ZINC000013727635 556293813 /nfs/dbraw/zinc/29/38/13/556293813.db2.gz WQOVSOWNGNBHDG-UHFFFAOYSA-N 0 3 434.939 4.559 10 0 IJAEHN CCOc1c(Cl)cc(CNCCCSc2nnnn2-c2ccccc2)cc1Cl ZINC000010475428 556335913 /nfs/dbraw/zinc/33/59/13/556335913.db2.gz XLLGFOHIEACQLG-UHFFFAOYSA-N 0 3 438.384 4.640 10 0 IJAEHN O=C(c1ccc(F)cc1)N1C[C@@H](c2cccc(F)c2)[C@@H](CN2CCc3ccccc3C2)C1 ZINC000105042381 557473589 /nfs/dbraw/zinc/47/35/89/557473589.db2.gz MQRODZAUSHHQMY-OZXSUGGESA-N 0 3 432.514 4.879 10 0 IJAEHN CCN1CCN(Cc2ccc(Nc3ncnc4onc(-c5ccc(Cl)cc5)c43)cc2)CC1 ZINC000020575089 521688650 /nfs/dbraw/zinc/68/86/50/521688650.db2.gz JTVZQQGHJDXFHF-UHFFFAOYSA-N 0 3 448.958 4.819 10 0 IJAEHN O=C1N(Cc2cccnc2)C[C@@H]2C[C@@H](c3cccc(OCc4ccccc4)c3)N3CCC[C@@]123 ZINC000012302545 527038867 /nfs/dbraw/zinc/03/88/67/527038867.db2.gz VQMCTPUGQCZLDN-MPYJOUPCSA-N 0 3 439.559 4.599 10 0 IJAEHN O=C(c1ccc(F)cc1)N1C[C@@H](CN2CCc3ccccc3C2)[C@@H](c2cccc(F)c2)C1 ZINC000034698251 555812120 /nfs/dbraw/zinc/81/21/20/555812120.db2.gz MQRODZAUSHHQMY-ZEQKJWHPSA-N 0 3 432.514 4.879 10 0 IJAEHN COc1ccc([C@H]2CN(Cc3ccco3)C[C@@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000034699343 555832059 /nfs/dbraw/zinc/83/20/59/555832059.db2.gz NHQQEBDVIDPHDH-ATIYNZHBSA-N 0 3 436.527 4.692 10 0 IJAEHN COc1ccccc1CN1C[C@@H]2C[C@@H](c3ccccc3-c3ccco3)N3CCC[C@@]23C1=O ZINC000011874389 556667728 /nfs/dbraw/zinc/66/77/28/556667728.db2.gz HNSAMVXINCIPRV-XAXKJMDRSA-N 0 3 428.532 4.893 10 0 IJAEHN Cc1ccc(-c2cccc(CN3CCC(n4nccc4NC(=O)c4cccnc4)CC3)c2)o1 ZINC000012090684 557527673 /nfs/dbraw/zinc/52/76/73/557527673.db2.gz JLOZXCDEADMLHQ-UHFFFAOYSA-N 0 3 441.535 4.936 10 0 IJAEHN COC(=O)c1ccc2[nH]c(C[C@@H]3C[C@@H](C(C)C)[C@H](CNCc4ccccn4)C=C3C)nc2c1 ZINC000072321006 291390489 /nfs/dbraw/zinc/39/04/89/291390489.db2.gz CPFXLWMILRUXGE-FUDKSRODSA-N 0 3 446.595 4.931 10 0 biogenic IJAEHN O=C(Nc1ccnn1C1CCN(Cc2c[nH]c3ccccc23)CC1)Nc1cccc(F)c1 ZINC000020601311 527460630 /nfs/dbraw/zinc/46/06/30/527460630.db2.gz SFNFEFKWIQHFLW-UHFFFAOYSA-N 0 3 432.503 4.985 10 0 IJAEHN COc1cccc(CNCCCN2CCCC2=O)c1OCc1ccc(Cl)cc1Cl ZINC000013727470 556293824 /nfs/dbraw/zinc/29/38/24/556293824.db2.gz CXXXCSPCXLBWGL-UHFFFAOYSA-N 0 3 437.367 4.683 10 0 IJAEHN Fc1ccc(Cc2cc(C3(c4cc(Cc5ccc(F)cc5)n[nH]4)C=CN=CC3)[nH]n2)cc1 ZINC000090411155 557134546 /nfs/dbraw/zinc/13/45/46/557134546.db2.gz QWILLJHIDLYOHO-UHFFFAOYSA-N 0 3 429.474 4.867 10 0 IJAEHN CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Br)cc1 ZINC000299805527 568758194 /nfs/dbraw/zinc/75/81/94/568758194.db2.gz SGFSTWXCDSEANF-UXHICEINSA-N 0 3 431.374 4.942 10 0 IJAEHN CC(C)CN1C(=O)N(Cc2ccccc2)C2(CCN(Cc3c[nH]c4ccccc34)CC2)C1=O ZINC000014537268 556423966 /nfs/dbraw/zinc/42/39/66/556423966.db2.gz IZNINBJPKCOAOB-UHFFFAOYSA-N 0 3 444.579 4.623 10 0 IJAEHN CN1C(=O)N(Cc2ccc3ccccc3c2)C(=O)C12CCN(Cc1ccccc1Cl)CC2 ZINC000014531288 557339295 /nfs/dbraw/zinc/33/92/95/557339295.db2.gz RRJBXFAPDDMBQC-UHFFFAOYSA-N 0 3 447.966 4.922 10 0 IJAEHN O=C1NCCN1CCN1CCC(n2cc(-c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000013731237 563001749 /nfs/dbraw/zinc/00/17/49/563001749.db2.gz NPMRTXFAPRHTBW-UHFFFAOYSA-N 0 3 440.950 4.763 10 0 IJAEHN COc1ccc(-c2n[nH]cc2CN2CCC(c3n[nH]cc3-c3cccc(F)c3)CC2)cc1 ZINC000012151386 523184056 /nfs/dbraw/zinc/18/40/56/523184056.db2.gz ZBLOYQPKAQXKRN-UHFFFAOYSA-N 0 3 431.515 4.994 10 0 IJAEHN Cc1ccccc1NC(=O)Nc1ccnn1C1CCN(Cc2cc(C)c(O)c(C)c2)CC1 ZINC000012458780 525255790 /nfs/dbraw/zinc/25/57/90/525255790.db2.gz IJSHLIWCFGOHPO-UHFFFAOYSA-N 0 3 433.556 4.995 10 0 IJAEHN CC(C)Oc1ccc(CN2CCOc3ccc(CN(C)CCc4ccccn4)cc3C2)cc1 ZINC000012246927 519779231 /nfs/dbraw/zinc/77/92/31/519779231.db2.gz ZPGHDYIUQWVNGR-UHFFFAOYSA-N 0 3 445.607 4.938 10 0 IJAEHN COc1cc(CNC[C@H](C)O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876337 522460671 /nfs/dbraw/zinc/46/06/71/522460671.db2.gz QNHFJSCXMNBYCR-NSHDSACASA-N 0 3 449.172 4.814 10 0 IJAEHN COc1ccc(C(=O)NC2CC2)cc1OC1CCN(CC[C@@H](C)c2ccc(C)o2)CC1 ZINC000012458575 523685054 /nfs/dbraw/zinc/68/50/54/523685054.db2.gz QGMURZOLBDKEJG-QGZVFWFLSA-N 0 3 426.557 4.526 10 0 IJAEHN Cc1ccc(-n2cc(CN3CCC[C@H](c4nncn4C)C3)c(-c3cccc(C)c3)n2)cc1 ZINC000020911420 525906650 /nfs/dbraw/zinc/90/66/50/525906650.db2.gz KIQRBDHFUVOPLJ-QFIPXVFZSA-N 0 3 426.568 4.664 10 0 IJAEHN COc1cc(OC)c(CN2CCC[C@H](c3n[nH]cc3-c3ccc(F)c(F)c3)C2)c(OC)c1 ZINC000042942765 556660197 /nfs/dbraw/zinc/66/01/97/556660197.db2.gz NGGUMROWKXXEBO-INIZCTEOSA-N 0 3 443.494 4.760 10 0 IJAEHN COc1ccc([C@@H]2CN(Cc3ccco3)C[C@@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000105042645 557474257 /nfs/dbraw/zinc/47/42/57/557474257.db2.gz NHQQEBDVIDPHDH-GJZUVCINSA-N 0 3 436.527 4.692 10 0 IJAEHN CC(C)(C)OC(=O)N[C@@H]1CCN[C@H](c2cc(Br)cc(Br)c2)C1 ZINC000675052505 557850330 /nfs/dbraw/zinc/85/03/30/557850330.db2.gz ATOZDHYUBPOHHU-KGLIPLIRSA-N 0 3 434.172 4.529 10 0 IJAEHN COc1ccc(C(=O)NC2CC2)cc1OC1CCN(CC[C@H](C)c2ccc(C)o2)CC1 ZINC000012458577 523684453 /nfs/dbraw/zinc/68/44/53/523684453.db2.gz QGMURZOLBDKEJG-KRWDZBQOSA-N 0 3 426.557 4.526 10 0 IJAEHN COc1ccc(CN2C[C@@H]3C[C@@H](c4ccc(-c5ccco5)cc4)N4CCC[C@@]34C2=O)cc1 ZINC000012431036 524041337 /nfs/dbraw/zinc/04/13/37/524041337.db2.gz HJWIJUSQWRVPFL-DPPGTGKWSA-N 0 3 428.532 4.893 10 0 IJAEHN CC(=O)C1(c2ccccc2)CCN(Cc2ccc(C(=O)NCc3ccc(F)cc3)cc2)CC1 ZINC000034684948 555820638 /nfs/dbraw/zinc/82/06/38/555820638.db2.gz FNNBDHZNIWWNQI-UHFFFAOYSA-N 0 3 444.550 4.879 10 0 IJAEHN CC(C)(C)OC(=O)N[C@H]1CCN[C@@H](c2cc(Br)cc(Br)c2)C1 ZINC000675052506 557850343 /nfs/dbraw/zinc/85/03/43/557850343.db2.gz ATOZDHYUBPOHHU-UONOGXRCSA-N 0 3 434.172 4.529 10 0 IJAEHN O=C(NCCN1CCCCCC1)c1ccc2c(c1)NC(=O)/C(=C/c1ccccc1F)S2 ZINC000003588179 562936569 /nfs/dbraw/zinc/93/65/69/562936569.db2.gz XPJCVUIUHLEGDN-JWGURIENSA-N 0 3 439.556 4.517 10 0 IJAEHN FC(F)Oc1ccc(CN2CCC[C@H](c3ccnc(SCCN4CCCC4)n3)C2)cc1 ZINC000012281579 527695580 /nfs/dbraw/zinc/69/55/80/527695580.db2.gz WWQACGJAYFQNEY-IBGZPJMESA-N 0 3 448.583 4.646 10 0 IJAEHN CCOc1cc(CNCCOCCO)cc(Cl)c1OCc1ccc(Cl)cc1Cl ZINC000010435698 556334612 /nfs/dbraw/zinc/33/46/12/556334612.db2.gz OBIISIYOMPZTQB-UHFFFAOYSA-N 0 3 448.774 4.723 10 0 IJAEHN CCN1CCC[C@@H]1CNCc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000022936903 557053025 /nfs/dbraw/zinc/05/30/25/557053025.db2.gz AWCMMNZYTDSWDP-HXUWFJFHSA-N 0 3 433.390 4.611 10 0 IJAEHN COc1ccc(Cl)c(Nc2ncnc3cc(OC)cc(OC4CCN(C)CC4)c32)c1 ZINC000014949397 563015551 /nfs/dbraw/zinc/01/55/51/563015551.db2.gz UDMCXVWGJLMNDD-UHFFFAOYSA-N 0 3 428.920 4.517 10 0 IJAEHN CN(C[C@@H]1CCCN(CCc2cccc(C(F)(F)F)c2)C1)C(=O)c1noc2c1CCCC2 ZINC000019111643 556700016 /nfs/dbraw/zinc/70/00/16/556700016.db2.gz KYKCKHBXJQOHOJ-SFHVURJKSA-N 0 3 449.517 4.599 10 0 IJAEHN CN(Cc1cccc(OCCNC(=O)C2CCCCC2)c1)Cc1cccc2cccnc21 ZINC000012034534 557524732 /nfs/dbraw/zinc/52/47/32/557524732.db2.gz NWJVSADQELSUGT-UHFFFAOYSA-N 0 3 431.580 4.942 10 0 IJAEHN CC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Br)cc1 ZINC000299805528 568758161 /nfs/dbraw/zinc/75/81/61/568758161.db2.gz SGFSTWXCDSEANF-VQTJNVASSA-N 0 3 431.374 4.942 10 0 IJAEHN CC(C)(C)OC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Br)cc1 ZINC000299805529 568758207 /nfs/dbraw/zinc/75/82/07/568758207.db2.gz SGFSTWXCDSEANF-WOJBJXKFSA-N 0 3 431.374 4.942 10 0 IJAEHN Cc1cccc(OCc2nc(CN(CCN3CCCCC3)C(=O)C3CC3)cs2)c1C ZINC000036116601 569586876 /nfs/dbraw/zinc/58/68/76/569586876.db2.gz ZCWWPIONBVAWLQ-UHFFFAOYSA-N 0 3 427.614 4.563 10 0 IJAEHN CCCOc1c(Br)cc(CNC[C@@H](O)c2ccccc2)cc1Br ZINC000020926878 520290788 /nfs/dbraw/zinc/29/07/88/520290788.db2.gz JKQJJHWBKWYDGE-QGZVFWFLSA-N 0 3 443.179 4.824 10 0 IJAEHN Cc1ccc(-n2cc(CN3CCC[C@@H](c4nncn4C)C3)c(-c3cccc(C)c3)n2)cc1 ZINC000020911415 525908547 /nfs/dbraw/zinc/90/85/47/525908547.db2.gz KIQRBDHFUVOPLJ-JOCHJYFZSA-N 0 3 426.568 4.664 10 0 IJAEHN O=C(Nc1ccnn1C1CCN(Cc2ccc(-c3ccco3)cc2)CC1)c1cccnc1 ZINC000020773908 527460810 /nfs/dbraw/zinc/46/08/10/527460810.db2.gz TUZXHVAWGKRTLB-UHFFFAOYSA-N 0 3 427.508 4.628 10 0 IJAEHN C[C@H](CNC(=O)c1ccoc1)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 ZINC000014973638 556467699 /nfs/dbraw/zinc/46/76/99/556467699.db2.gz UPXWCWYWLFUGEB-LJQANCHMSA-N 0 3 429.520 4.657 10 0 IJAEHN CC(C)(C)OC(=O)N[C@H]1CCN[C@H](c2cc(Br)cc(Br)c2)C1 ZINC000675052503 557850324 /nfs/dbraw/zinc/85/03/24/557850324.db2.gz ATOZDHYUBPOHHU-KBPBESRZSA-N 0 3 434.172 4.529 10 0 IJAEHN Cc1ccc2nc(N3CCC(N4CCC([C@H](O)c5cccs5)CC4)CC3)nc(C)c2c1 ZINC000012455470 526252595 /nfs/dbraw/zinc/25/25/95/526252595.db2.gz ABBVUAQYPZRSFE-DEOSSOPVSA-N 0 3 436.625 4.723 10 0 IJAEHN O=C1C[C@@H](NCCc2ccc(Cl)cc2)C(=O)N1c1ccc(-c2nc3ccccc3o2)cc1 ZINC000020663266 527019793 /nfs/dbraw/zinc/01/97/93/527019793.db2.gz LVVAIRLQCAQXCB-OAQYLSRUSA-N 0 3 445.906 4.612 10 0 IJAEHN FC(F)Oc1ccc(CN2CCC[C@@H](c3ccnc(SCCN4CCCC4)n3)C2)cc1 ZINC000012281578 527695814 /nfs/dbraw/zinc/69/58/14/527695814.db2.gz WWQACGJAYFQNEY-LJQANCHMSA-N 0 3 448.583 4.646 10 0 IJAEHN O=C(Cc1ccccc1)Nc1ccnn1C1CCN(Cc2ccc3cc(F)ccc3n2)CC1 ZINC000011873725 556369957 /nfs/dbraw/zinc/36/99/57/556369957.db2.gz IVMQJBKAUIRJQT-UHFFFAOYSA-N 0 3 443.526 4.589 10 0 IJAEHN CCN1CCC[C@H]1CNCc1cc(Br)cc(OC)c1OCc1ccccc1 ZINC000022936906 557053061 /nfs/dbraw/zinc/05/30/61/557053061.db2.gz AWCMMNZYTDSWDP-FQEVSTJZSA-N 0 3 433.390 4.611 10 0 IJAEHN COc1ccccc1CCNCc1cc(Br)cc(Br)c1OC ZINC000013719094 557387869 /nfs/dbraw/zinc/38/78/69/557387869.db2.gz FWVCUNCSCSMJJN-UHFFFAOYSA-N 0 3 429.152 4.561 10 0 IJAEHN O=C(c1ccc(F)cc1)N1C[C@@H](CN2CCc3ccccc3C2)[C@H](c2cccc(F)c2)C1 ZINC000105042384 557473559 /nfs/dbraw/zinc/47/35/59/557473559.db2.gz MQRODZAUSHHQMY-BVAGGSTKSA-N 0 3 432.514 4.879 10 0 IJAEHN COc1cc(CN2CCC[C@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc2c1OCO2 ZINC000020906627 522376502 /nfs/dbraw/zinc/37/65/02/522376502.db2.gz PNHVSZYFJPSUOP-IBGZPJMESA-N 0 3 435.499 4.708 10 0 IJAEHN COc1cc(OC)c(CN2CCC[C@@H](c3n[nH]cc3-c3ccc(F)c(F)c3)C2)c(OC)c1 ZINC000035941410 522794247 /nfs/dbraw/zinc/79/42/47/522794247.db2.gz NGGUMROWKXXEBO-MRXNPFEDSA-N 0 3 443.494 4.760 10 0 IJAEHN CCCN(Cc1ccsc1)Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(C)CC1 ZINC000034835937 555913907 /nfs/dbraw/zinc/91/39/07/555913907.db2.gz KKDIKQOWFYKMQZ-UHFFFAOYSA-N 0 3 441.620 4.545 10 0 IJAEHN CCC(=O)Nc1c2ccc(CN3CCC(c4ccccc4)CC3)nc2sc1C(=O)OC ZINC000011790760 556355602 /nfs/dbraw/zinc/35/56/02/556355602.db2.gz CKXQKGONZNFDIH-UHFFFAOYSA-N 0 3 437.565 4.811 10 0 IJAEHN CC(C)(C)OC(=O)N[C@@H]1CCN[C@H](c2ccc(Br)c(Br)c2)C1 ZINC000675053641 568872784 /nfs/dbraw/zinc/87/27/84/568872784.db2.gz JOTHTFHAURFSLT-RISCZKNCSA-N 0 3 434.172 4.529 10 0 IJAEHN CC(C)(C)c1ccc(Cn2cccc2CN(C[C@H](O)COCc2ccco2)C2CC2)cc1 ZINC000035840671 519034016 /nfs/dbraw/zinc/03/40/16/519034016.db2.gz FQTJOYITJDMZRX-VWLOTQADSA-N 0 3 436.596 4.969 10 0 IJAEHN O=C1c2cccc3cccc(c32)C(=O)N1CCCCCCN1CCN(c2ccccc2)CC1 ZINC000028048372 556442961 /nfs/dbraw/zinc/44/29/61/556442961.db2.gz YRLGDQQCBAODSH-UHFFFAOYSA-N 0 3 441.575 4.818 10 0 IJAEHN C[C@@H](CNC(=O)c1ccoc1)Oc1ccc(CN(C)Cc2ccc3ncccc3c2)cc1 ZINC000014973634 556467830 /nfs/dbraw/zinc/46/78/30/556467830.db2.gz UPXWCWYWLFUGEB-IBGZPJMESA-N 0 3 429.520 4.657 10 0 IJAEHN O=C1CC[C@@H]2CN(Cc3ccccc3C(F)(F)F)CC[C@@H]2N1CCc1ccccc1F ZINC000011880806 556668474 /nfs/dbraw/zinc/66/84/74/556668474.db2.gz XRJIKFPQTGDNMH-KNQAVFIVSA-N 0 3 434.477 4.900 10 0 IJAEHN CCC(=O)OCC1(N(C(=O)CC)c2ccccc2)CCN(CCc2cccs2)CC1 ZINC000028021197 563050131 /nfs/dbraw/zinc/05/01/31/563050131.db2.gz KHFYORAPFSIOIB-UHFFFAOYSA-N 0 3 428.598 4.522 10 0 IJAEHN COc1cc(CNCCCN2CCCC2=O)cc(Cl)c1OCc1ccc(Cl)cc1 ZINC000013727644 556293780 /nfs/dbraw/zinc/29/37/80/556293780.db2.gz YBXGRXNZWORROE-UHFFFAOYSA-N 0 3 437.367 4.683 10 0 IJAEHN Clc1ccc2c(c1)nccc2-c1cnn2cc(-c3ccc(N4CCNCC4)cc3)cnc12 ZINC000040879536 563109761 /nfs/dbraw/zinc/10/97/61/563109761.db2.gz LLRZZTDAMODKCV-UHFFFAOYSA-N 0 3 440.938 4.675 10 0 IJAEHN CC(C)(C)OC(=O)N[C@H]1CCN[C@@H](c2ccc(Br)c(Br)c2)C1 ZINC000675053642 568872614 /nfs/dbraw/zinc/87/26/14/568872614.db2.gz JOTHTFHAURFSLT-SMDDNHRTSA-N 0 3 434.172 4.529 10 0 IJAEHN CC(C)CC(=O)Nc1ccnn1C1CCN(Cc2ccc3cc(Cl)ccc3n2)CC1 ZINC000012318462 519609145 /nfs/dbraw/zinc/60/91/45/519609145.db2.gz YGDWMDYKIXAZEX-UHFFFAOYSA-N 0 3 425.964 4.906 10 0 IJAEHN COc1cc(CNC[C@@H](C)O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1 ZINC000020876335 522456017 /nfs/dbraw/zinc/45/60/17/522456017.db2.gz QNHFJSCXMNBYCR-LLVKDONJSA-N 0 3 449.172 4.814 10 0 IJAEHN COc1cc(CNCCCN2CCCC2=O)cc(Cl)c1OCc1ccccc1Cl ZINC000013727647 556293852 /nfs/dbraw/zinc/29/38/52/556293852.db2.gz OSGJWCLPXMFEFH-UHFFFAOYSA-N 0 3 437.367 4.683 10 0 IJAEHN O=C(Nc1ccnn1C1CCN(Cc2ccc3ccccc3n2)CC1)c1cccc(F)c1 ZINC000011937515 556379540 /nfs/dbraw/zinc/37/95/40/556379540.db2.gz LDMSZTRPEZHCRN-UHFFFAOYSA-N 0 3 429.499 4.660 10 0 IJAEHN CC(C)(C)OC(=O)N[C@H]1CCN[C@H](c2ccc(Br)c(Br)c2)C1 ZINC000675053639 568872682 /nfs/dbraw/zinc/87/26/82/568872682.db2.gz JOTHTFHAURFSLT-FZMZJTMJSA-N 0 3 434.172 4.529 10 0 IJAEHN CCc1ccc([C@@H](CN2C(=O)CS[C@@H]2c2cc(Cl)c(OC)c(OC)c2)N(C)C)cc1 ZINC000009884156 569150195 /nfs/dbraw/zinc/15/01/95/569150195.db2.gz WYPMAPWMXVPYNI-AUSIDOKSSA-N 0 3 449.016 4.797 10 0 IJAEHN C[C@H](CNC(=O)c1cccnc1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 ZINC000012099885 524468610 /nfs/dbraw/zinc/46/86/10/524468610.db2.gz FKPUZFSDCPVJMM-OAQYLSRUSA-N 0 3 429.564 4.659 10 0 IJAEHN O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(Cc2cccc(OCCO)c2)CC1 ZINC000012298053 527309524 /nfs/dbraw/zinc/30/95/24/527309524.db2.gz NPGOZFKEDOKRCR-UHFFFAOYSA-N 0 3 448.538 4.715 10 0 IJAEHN CC(C)(C)OC(=O)N[C@@H]1CCN[C@@H](c2cc(Br)cc(Br)c2)C1 ZINC000675052510 557850307 /nfs/dbraw/zinc/85/03/07/557850307.db2.gz ATOZDHYUBPOHHU-ZIAGYGMSSA-N 0 3 434.172 4.529 10 0 IJAEHN O=C(c1ccc(F)cc1)C1CCN(CCc2ccc(I)cc2)CC1 ZINC000013473854 562988523 /nfs/dbraw/zinc/98/85/23/562988523.db2.gz CHWGPAKCKQJKJN-UHFFFAOYSA-N 0 3 437.296 4.568 10 0 IJAEHN Cc1ccccc1N1CCN([C@@H]2CCCN(CC3=Cc4cc(Cl)ccc4OC3)C2)CC1 ZINC000020254977 569358517 /nfs/dbraw/zinc/35/85/17/569358517.db2.gz AMOFSDRYSWLKGJ-XMMPIXPASA-N 0 3 438.015 4.711 10 0 IJAEHN CCOc1cc(CNCCCN2CCCC2=O)cc(Cl)c1OCc1ccc(C)cc1 ZINC000013727974 556294270 /nfs/dbraw/zinc/29/42/70/556294270.db2.gz ZRURUQILNJTMJK-UHFFFAOYSA-N 0 3 430.976 4.728 10 0 IJAEHN CCOc1c(Br)cc(Br)cc1CNCCc1ccccc1OC ZINC000013719090 557387840 /nfs/dbraw/zinc/38/78/40/557387840.db2.gz HCGYPWDXWOAMEL-UHFFFAOYSA-N 0 3 443.179 4.951 10 0 IJAEHN CCc1ccc([C@H](CN2C(=O)CS[C@@H]2c2cc(Cl)c(OC)c(OC)c2)N(C)C)cc1 ZINC000009884157 569150231 /nfs/dbraw/zinc/15/02/31/569150231.db2.gz WYPMAPWMXVPYNI-WMZHIEFXSA-N 0 3 449.016 4.797 10 0 IJAEHN CCCOc1c(CNCCc2ccc(OC)c(OC)c2)cc(Br)cc1OC ZINC000020934172 520291861 /nfs/dbraw/zinc/29/18/61/520291861.db2.gz XBLQFSJFFBHJGK-UHFFFAOYSA-N 0 3 438.362 4.596 10 0 IJAEHN COc1cc(Br)cc(CNC[C@H](O)c2ccccc2)c1OCc1ccccc1 ZINC000020476823 522027582 /nfs/dbraw/zinc/02/75/82/522027582.db2.gz JKOFAUDBCZFEJM-NRFANRHFSA-N 0 3 442.353 4.860 10 0 IJAEHN COc1ccc([C@@H]2CN(Cc3ccco3)C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000247941738 556648523 /nfs/dbraw/zinc/64/85/23/556648523.db2.gz NHQQEBDVIDPHDH-NVQXNPDNSA-N 0 3 436.527 4.692 10 0 IJAEHN Cc1ccccc1N1CCN([C@H]2CCCN(CC3=Cc4cc(Cl)ccc4OC3)C2)CC1 ZINC000020254979 569358445 /nfs/dbraw/zinc/35/84/45/569358445.db2.gz AMOFSDRYSWLKGJ-DEOSSOPVSA-N 0 3 438.015 4.711 10 0 IJAEHN Cc1ccc(COc2ccccc2CNCCCSc2nnnn2-c2ccccc2)cc1 ZINC000020873685 524630289 /nfs/dbraw/zinc/63/02/89/524630289.db2.gz PQRLZRGPZHZQJX-UHFFFAOYSA-N 0 3 445.592 4.822 10 0 IJAEHN O=C(c1ccc(F)cc1)N1C[C@H](CN2CCc3ccccc3C2)[C@@H](c2cccc(F)c2)C1 ZINC000034698252 555812076 /nfs/dbraw/zinc/81/20/76/555812076.db2.gz MQRODZAUSHHQMY-JYFHCDHNSA-N 0 3 432.514 4.879 10 0 IJAEHN CC(C)(C)c1ccc(Cn2cccc2CN(C[C@@H](O)COCc2ccco2)C2CC2)cc1 ZINC000035840673 519033659 /nfs/dbraw/zinc/03/36/59/519033659.db2.gz FQTJOYITJDMZRX-RUZDIDTESA-N 0 3 436.596 4.969 10 0 IJAEHN CCOc1cc(CNCCCN2CCCC2=O)cc(Cl)c1OCc1ccc(F)cc1 ZINC000013727631 556293742 /nfs/dbraw/zinc/29/37/42/556293742.db2.gz JQPIEQJVJKRHPM-UHFFFAOYSA-N 0 3 434.939 4.559 10 0 IJAEHN Brc1ccc(-c2ccc(CNCCCn3ccnc3)o2)c(Br)c1 ZINC000013730772 556295603 /nfs/dbraw/zinc/29/56/03/556295603.db2.gz HKTNYYDCAWQZBO-UHFFFAOYSA-N 0 3 439.151 4.848 10 0 IJAEHN C[C@@H](CNC(=O)c1cccnc1)Oc1ccc(CN2CCC(c3ccccc3)CC2)cc1 ZINC000012099884 524725469 /nfs/dbraw/zinc/72/54/69/524725469.db2.gz FKPUZFSDCPVJMM-NRFANRHFSA-N 0 3 429.564 4.659 10 0 IJAEHN COc1ccc([C@H]2CN(Cc3ccco3)C[C@H]2CN(Cc2ccc(F)cc2)C(C)=O)cc1 ZINC000034699342 555832017 /nfs/dbraw/zinc/83/20/17/555832017.db2.gz NHQQEBDVIDPHDH-BKMJKUGQSA-N 0 3 436.527 4.692 10 0 IJAEHN CC(C)(C)OC(=O)N[C@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Br)cc1 ZINC000299805526 568758178 /nfs/dbraw/zinc/75/81/78/568758178.db2.gz SGFSTWXCDSEANF-PMACEKPBSA-N 0 3 431.374 4.942 10 0 IJAEHN CCc1ccc([C@H](CN2C(=O)CS[C@H]2c2cc(Cl)c(OC)c(OC)c2)N(C)C)cc1 ZINC000009884154 569150254 /nfs/dbraw/zinc/15/02/54/569150254.db2.gz WYPMAPWMXVPYNI-CVDCTZTESA-N 0 3 449.016 4.797 10 0 IJAEHN Nc1nccnc1N1CCN(CCC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1 ZINC000031596588 132226199 /nfs/dbraw/zinc/22/61/99/132226199.db2.gz BSASZPPXGNLNRC-UHFFFAOYSA-N 0 3 449.602 4.606 10 0 IJAEHN COc1cc(CN2CCC[C@@H](c3nc(C)ncc3-c3ccc(F)cc3)C2)cc2c1OCO2 ZINC000020906625 522375615 /nfs/dbraw/zinc/37/56/15/522375615.db2.gz PNHVSZYFJPSUOP-LJQANCHMSA-N 0 3 435.499 4.708 10 0 IJAEHN CCn1cc(CN2CCC(C(=O)NCCCN(C)c3ccccc3)CC2)c2ccccc21 ZINC000035527069 523368812 /nfs/dbraw/zinc/36/88/12/523368812.db2.gz MGADAHBWFVBBGV-UHFFFAOYSA-N 0 3 432.612 4.516 10 0 IJAEHN CC(C)(C)OC(=O)N[C@@H]1CCN[C@@H](c2ccc(Br)c(Br)c2)C1 ZINC000675053636 568872741 /nfs/dbraw/zinc/87/27/41/568872741.db2.gz JOTHTFHAURFSLT-BXUZGUMPSA-N 0 3 434.172 4.529 10 0 IJAEHN CCc1ccc([C@@H](CN2C(=O)CS[C@H]2c2cc(Cl)c(OC)c(OC)c2)N(C)C)cc1 ZINC000009884152 569150256 /nfs/dbraw/zinc/15/02/56/569150256.db2.gz WYPMAPWMXVPYNI-XXBNENTESA-N 0 3 449.016 4.797 10 0 IJAEHN