smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)c1 ZINC000012454258 524401243 /nfs/dbraw/zinc/40/12/43/524401243.db2.gz JLGWVNVGWXYTMQ-UHFFFAOYSA-N 0 1 431.561 4.175 10 0 IIAEMN Cc1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@H+](Cc2ccccc2)CC3)cc1Cl ZINC000073704278 525330076 /nfs/dbraw/zinc/33/00/76/525330076.db2.gz POGYNWFGVFZAES-UHFFFAOYSA-N 0 1 438.915 4.204 10 0 IIAEMN Cc1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@@H+](Cc2ccccc2)CC3)cc1Cl ZINC000073704278 525330087 /nfs/dbraw/zinc/33/00/87/525330087.db2.gz POGYNWFGVFZAES-UHFFFAOYSA-N 0 1 438.915 4.204 10 0 IIAEMN Cc1c(Cl)cccc1Nc1nc2c(c(OCC(=O)[O-])n1)C[N@H+](Cc1ccccc1)CC2 ZINC000073704182 525781397 /nfs/dbraw/zinc/78/13/97/525781397.db2.gz FSSSXFXFBZEVDG-UHFFFAOYSA-N 0 1 438.915 4.204 10 0 IIAEMN Cc1c(Cl)cccc1Nc1nc2c(c(OCC(=O)[O-])n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000073704182 525781406 /nfs/dbraw/zinc/78/14/06/525781406.db2.gz FSSSXFXFBZEVDG-UHFFFAOYSA-N 0 1 438.915 4.204 10 0 IIAEMN CCc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)cc1 ZINC000004732384 568790424 /nfs/dbraw/zinc/79/04/24/568790424.db2.gz TXJZZZXBDORJMD-LBPRGKRZSA-N 0 1 437.359 4.110 10 0 IIAEMN CCCCN(CC(=O)N1CCS[C@H]1c1ccc(F)cc1)Cc1cccc(C(=O)OC)c1 ZINC000035843612 520442513 /nfs/dbraw/zinc/44/25/13/520442513.db2.gz SJQNSXFAYJGOIO-QHCPKHFHSA-N 0 1 444.572 4.489 10 0 IIAEMN COc1ccc(CN2CCN(Cc3ccc4cc(F)ccc4n3)C[C@@H]2CCO)c(C)c1C ZINC000020453810 524032810 /nfs/dbraw/zinc/03/28/10/524032810.db2.gz FHTNWUJIGFCCNA-DEOSSOPVSA-N 0 1 437.559 4.068 10 0 IIAEMN O=C([O-])COc1nc(Nc2ccc(F)c(Cl)c2)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000073703321 527619878 /nfs/dbraw/zinc/61/98/78/527619878.db2.gz AAKOTXHOCWQONV-UHFFFAOYSA-N 0 1 442.878 4.034 10 0 IIAEMN O=C([O-])COc1nc(Nc2ccc(F)c(Cl)c2)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000073703321 527619885 /nfs/dbraw/zinc/61/98/85/527619885.db2.gz AAKOTXHOCWQONV-UHFFFAOYSA-N 0 1 442.878 4.034 10 0 IIAEMN CCCC(=O)NCc1nc(-c2ccccc2NS(=O)(=O)c2cccc(F)c2)oc1C ZINC000012246637 519874904 /nfs/dbraw/zinc/87/49/04/519874904.db2.gz RQEMLUUASLFOAG-UHFFFAOYSA-N 0 1 431.489 4.006 10 0 IIAEMN Cc1ccc(-c2ncc(C(=O)NCC(C)C)c(N3CCN(Cc4ccccc4)CC3)n2)cc1 ZINC000035988862 525831235 /nfs/dbraw/zinc/83/12/35/525831235.db2.gz LDLDUFXNBBCLMY-UHFFFAOYSA-N 0 1 443.595 4.160 10 0 IIAEMN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3cccc(Cl)c3)c21 ZINC000009673097 557031628 /nfs/dbraw/zinc/03/16/28/557031628.db2.gz BDHUSTIFLMNOAU-UHFFFAOYSA-N 0 1 443.750 4.202 10 0 IIAEMN CC(C)N1C[C@@H](Sc2nc3ccccc3[nH]2)C[C@H]1C(=O)NCCc1cccc(F)c1 ZINC000012151201 519695159 /nfs/dbraw/zinc/69/51/59/519695159.db2.gz UNZFNTWAUFOVTF-RXVVDRJESA-N 0 1 426.561 4.004 10 0 IIAEMN O=C([O-])COc1nc(Nc2cccc3c2CCCC3)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000073698033 527620426 /nfs/dbraw/zinc/62/04/26/527620426.db2.gz KSRBEPFIOAGNFR-UHFFFAOYSA-N 0 1 444.535 4.121 10 0 IIAEMN O=C([O-])COc1nc(Nc2cccc3c2CCCC3)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000073698033 527620431 /nfs/dbraw/zinc/62/04/31/527620431.db2.gz KSRBEPFIOAGNFR-UHFFFAOYSA-N 0 1 444.535 4.121 10 0 IIAEMN COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CN2CCCC2)cc1 ZINC000012436686 562982065 /nfs/dbraw/zinc/98/20/65/562982065.db2.gz HHVHRSBNVVYQGO-OAQYLSRUSA-N 0 1 442.357 4.231 10 0 IIAEMN Cc1ccc(CN2C[C@H](Sc3ccc(F)cc3)C[C@H]2C(=O)N2CCOCC2)c(C)c1 ZINC000012200833 524482264 /nfs/dbraw/zinc/48/22/64/524482264.db2.gz YWXKLMBUCKJQMC-PKTZIBPZSA-N 0 1 428.573 4.037 10 0 IIAEMN Cc1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@H+](Cc2ccccc2)CC3)c(Cl)c1 ZINC000073704446 525328831 /nfs/dbraw/zinc/32/88/31/525328831.db2.gz PKESRVZBUBWZEZ-UHFFFAOYSA-N 0 1 438.915 4.204 10 0 IIAEMN Cc1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@@H+](Cc2ccccc2)CC3)c(Cl)c1 ZINC000073704446 525328844 /nfs/dbraw/zinc/32/88/44/525328844.db2.gz PKESRVZBUBWZEZ-UHFFFAOYSA-N 0 1 438.915 4.204 10 0 IIAEMN C[C@@H](CN(CCC(=O)N1CCNCC1)C(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 ZINC000045966724 556688722 /nfs/dbraw/zinc/68/87/22/556688722.db2.gz HMQMOPCYCIADEW-NRFANRHFSA-N 0 1 435.612 4.052 10 0 IIAEMN O[C@H](c1ccc(F)cc1)C1CCN(CCc2cccc(I)c2)CC1 ZINC000013473857 562988502 /nfs/dbraw/zinc/98/85/02/562988502.db2.gz ABHOAXOMMBWABW-HXUWFJFHSA-N 0 1 439.312 4.418 10 0 IIAEMN O=C1CCc2ccc(OCCCN3CCN(c4ccc(Cl)c(Cl)c4)CC3)cc2N1 ZINC000583652926 568837758 /nfs/dbraw/zinc/83/77/58/568837758.db2.gz DQNMOLMSOAEYIN-UHFFFAOYSA-N 0 1 434.367 4.469 10 0 IIAEMN CCc1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@@H](C)C3)c1 ZINC000004732459 568790297 /nfs/dbraw/zinc/79/02/97/568790297.db2.gz MOLVTPZPQSAXHK-LBPRGKRZSA-N 0 1 437.359 4.110 10 0 IIAEMN CCc1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)c1 ZINC000004732457 568790345 /nfs/dbraw/zinc/79/03/45/568790345.db2.gz MOLVTPZPQSAXHK-GFCCVEGCSA-N 0 1 437.359 4.110 10 0 IIAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccc(Cl)cc2)C[C@H]1C ZINC000004759220 568791382 /nfs/dbraw/zinc/79/13/82/568791382.db2.gz NLJHCUULPIVNDQ-SNVBAGLBSA-N 0 1 443.750 4.201 10 0 IIAEMN CCn1cc(CN2CCC[C@H](C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)cn1 ZINC000012314537 523370977 /nfs/dbraw/zinc/37/09/77/523370977.db2.gz KDEIZPKINVOIPA-FQEVSTJZSA-N 0 1 428.540 4.297 10 0 IIAEMN O=C(NCc1ccco1)[C@H]1Cc2ccccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035869946 526778825 /nfs/dbraw/zinc/77/88/25/526778825.db2.gz FETGPEOJDGKBCJ-LADGPHEKSA-N 0 1 435.955 4.113 10 0 IIAEMN CCCCN(CC(=O)N1CCS[C@@H]1c1ccc(F)cc1)Cc1cccc(C(=O)OC)c1 ZINC000035843611 520443118 /nfs/dbraw/zinc/44/31/18/520443118.db2.gz SJQNSXFAYJGOIO-HSZRJFAPSA-N 0 1 444.572 4.489 10 0 IIAEMN CCc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(C)=O)[C@H](C)C3)cc1 ZINC000004732379 568790372 /nfs/dbraw/zinc/79/03/72/568790372.db2.gz TXJZZZXBDORJMD-GFCCVEGCSA-N 0 1 437.359 4.110 10 0 IIAEMN COc1ccc2nc(C[C@@H]3C[C@@H](C(C)C)[C@H](CNC(=O)N4CCOCC4)C=C3C)[nH]c2c1 ZINC000072320952 291384005 /nfs/dbraw/zinc/38/40/05/291384005.db2.gz CJDBWONADQIXSF-ZJOUEHCJSA-N 0 1 440.588 4.010 10 0 biogenic IIAEMN Cc1ccccc1-c1cn[nH]c1C1CCN(C(=O)[C@H]2CCCN(c3ccccn3)C2)CC1 ZINC000015008145 556482229 /nfs/dbraw/zinc/48/22/29/556482229.db2.gz RHBHRLKQAYGWMI-NRFANRHFSA-N 0 1 429.568 4.403 10 0 IIAEMN Cc1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1C ZINC000002459265 557225482 /nfs/dbraw/zinc/22/54/82/557225482.db2.gz RUFSEECNQFOVAF-UHFFFAOYSA-N 0 1 449.370 4.166 10 0 IIAEMN Cc1ccc(C=C(Sc2nc(-c3cccc(Cl)c3)n[nH]2)C(=O)N2CCOCC2)cc1 ZINC000048513333 556700194 /nfs/dbraw/zinc/70/01/94/556700194.db2.gz KJVDZWIJUVRPRZ-CPNJWEJPSA-N 0 1 440.956 4.426 10 0 IIAEMN CN(C)c1nc(-c2ccccc2)ccc1C(=O)N1CCN([C@H]2CCc3ccccc3C2)CC1 ZINC000097570735 557219769 /nfs/dbraw/zinc/21/97/69/557219769.db2.gz QNBWLBFYHBETCU-DEOSSOPVSA-N 0 1 440.591 4.130 10 0 IIAEMN COc1ccc([C@@H]2CC(c3ccc(Br)cc3)=NN2C(=O)CN2CCCC2)cc1 ZINC000012436685 562982069 /nfs/dbraw/zinc/98/20/69/562982069.db2.gz HHVHRSBNVVYQGO-NRFANRHFSA-N 0 1 442.357 4.231 10 0 IIAEMN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3cc(Cl)ccc3C)c21 ZINC000020105616 569587063 /nfs/dbraw/zinc/58/70/63/569587063.db2.gz NKFHSJABQZENFX-UHFFFAOYSA-N 0 1 443.750 4.121 10 0 IIAEMN CN(C(=O)c1cccs1)[C@@H](Cc1ccccc1F)C1CCN(Cc2cnn(C)c2)CC1 ZINC000012191106 523951598 /nfs/dbraw/zinc/95/15/98/523951598.db2.gz ATXYQWXOIRWTQH-QFIPXVFZSA-N 0 1 440.588 4.216 10 0 IIAEMN Cc1ccc(Cl)cc1Nc1nc2c(c(OCC(=O)[O-])n1)C[N@H+](Cc1ccccc1)CC2 ZINC000073704358 524760051 /nfs/dbraw/zinc/76/00/51/524760051.db2.gz AJNFAOXOJQQKGU-UHFFFAOYSA-N 0 1 438.915 4.204 10 0 IIAEMN Cc1ccc(Cl)cc1Nc1nc2c(c(OCC(=O)[O-])n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000073704358 524760059 /nfs/dbraw/zinc/76/00/59/524760059.db2.gz AJNFAOXOJQQKGU-UHFFFAOYSA-N 0 1 438.915 4.204 10 0 IIAEMN O=C([O-])COc1nc(Nc2cccc3ccccc32)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000073698151 527620404 /nfs/dbraw/zinc/62/04/04/527620404.db2.gz CECVKELGXRSFJG-UHFFFAOYSA-N 0 1 440.503 4.395 10 0 IIAEMN O=C([O-])COc1nc(Nc2cccc3ccccc32)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000073698151 527620408 /nfs/dbraw/zinc/62/04/08/527620408.db2.gz CECVKELGXRSFJG-UHFFFAOYSA-N 0 1 440.503 4.395 10 0 IIAEMN CCc1ccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)cc1 ZINC000002459270 557225585 /nfs/dbraw/zinc/22/55/85/557225585.db2.gz VIVTZDXFMBCLRI-UHFFFAOYSA-N 0 1 449.370 4.111 10 0 IIAEMN O=C([O-])COc1nc(Nc2ccc(Cl)cc2F)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000073703410 527620552 /nfs/dbraw/zinc/62/05/52/527620552.db2.gz KDPYABULCVCMFI-UHFFFAOYSA-N 0 1 442.878 4.034 10 0 IIAEMN O=C([O-])COc1nc(Nc2ccc(Cl)cc2F)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000073703410 527620562 /nfs/dbraw/zinc/62/05/62/527620562.db2.gz KDPYABULCVCMFI-UHFFFAOYSA-N 0 1 442.878 4.034 10 0 IIAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2ccc(Cl)cc2)C[C@@H]1C ZINC000004759240 568791293 /nfs/dbraw/zinc/79/12/93/568791293.db2.gz NLJHCUULPIVNDQ-JTQLQIEISA-N 0 1 443.750 4.201 10 0 IIAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2cccc(Cl)c2)C[C@H]1C ZINC000004759212 568791390 /nfs/dbraw/zinc/79/13/90/568791390.db2.gz NWHQHTHBFLXNGJ-SNVBAGLBSA-N 0 1 443.750 4.201 10 0 IIAEMN Cc1ccc(NS(=O)(=O)c2cc3c(cc2Br)CCN3C(=O)C2CC2)c(C)c1 ZINC000040454556 569506478 /nfs/dbraw/zinc/50/64/78/569506478.db2.gz OZODEKWAVCBZFW-UHFFFAOYSA-N 0 1 449.370 4.166 10 0 IIAEMN Cc1cc(C)c(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@H+](Cc2ccccc2)CC3)c(C)c1 ZINC000073697533 524307542 /nfs/dbraw/zinc/30/75/42/524307542.db2.gz KOGNQPOXTKWMGG-UHFFFAOYSA-N 0 1 432.524 4.167 10 0 IIAEMN Cc1cc(C)c(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@@H+](Cc2ccccc2)CC3)c(C)c1 ZINC000073697533 524307549 /nfs/dbraw/zinc/30/75/49/524307549.db2.gz KOGNQPOXTKWMGG-UHFFFAOYSA-N 0 1 432.524 4.167 10 0 IIAEMN O=C(CCc1nc2cc(F)ccc2[nH]1)N1CCC[C@@H](c2[nH]ncc2Cc2ccccc2)C1 ZINC000012241924 526652873 /nfs/dbraw/zinc/65/28/73/526652873.db2.gz WNGQZKZTPGQTTA-GOSISDBHSA-N 0 1 431.515 4.355 10 0 IIAEMN O=C(c1cccc2c1OCCO2)N1CCN(C2c3ccccc3CCc3ccccc32)CC1 ZINC000023437371 557354653 /nfs/dbraw/zinc/35/46/53/557354653.db2.gz ABPWZDYTHIKIOZ-UHFFFAOYSA-N 0 1 440.543 4.104 10 0 IIAEMN COc1ccccc1[C@@H](CNC(=O)c1ccc(OCc2c(C)noc2C)cc1)N1CCCC1 ZINC000009729442 562976216 /nfs/dbraw/zinc/97/62/16/562976216.db2.gz NWWAGNOUHDPQJS-XMMPIXPASA-N 0 1 449.551 4.446 10 0 IIAEMN COc1ccc(C(=O)[C@H]2CCCN(Cc3ccc4c(cccc4NC(C)=O)n3)C2)cc1F ZINC000012297754 523780324 /nfs/dbraw/zinc/78/03/24/523780324.db2.gz CCCPIOWGNUDMOS-SFHVURJKSA-N 0 1 435.499 4.436 10 0 IIAEMN COCCN(CC1CCN(Cc2ccccc2F)CC1)C(=O)c1cc2cc(F)ccc2[nH]1 ZINC000012590856 523689374 /nfs/dbraw/zinc/68/93/74/523689374.db2.gz VXSHSEFFBOYMSR-UHFFFAOYSA-N 0 1 441.522 4.447 10 0 IIAEMN Cc1cc(C(=O)N2CCC[C@H](N3CCN(c4ccccc4C)CC3)C2)c2ccccc2n1 ZINC000055326130 569304404 /nfs/dbraw/zinc/30/44/04/569304404.db2.gz UTTWSJIRGVJTRH-QFIPXVFZSA-N 0 1 428.580 4.278 10 0 IIAEMN Cc1ccc(C)c(CN2CCN(c3cccc4c3C(=O)N(Cc3ccsc3)C4=O)CC2)c1 ZINC000012191128 524101757 /nfs/dbraw/zinc/10/17/57/524101757.db2.gz ZCJVKNUEQFIINJ-UHFFFAOYSA-N 0 1 445.588 4.483 10 0 IIAEMN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3c(C)cccc3C)c21 ZINC000002458909 557225516 /nfs/dbraw/zinc/22/55/16/557225516.db2.gz ZMOWRLDPPZXARV-UHFFFAOYSA-N 0 1 437.359 4.166 10 0 IIAEMN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(C)c(Cl)c3)c21 ZINC000003662172 557850223 /nfs/dbraw/zinc/85/02/23/557850223.db2.gz WNJKCYUOUCICOS-UHFFFAOYSA-N 0 1 443.750 4.121 10 0 IIAEMN Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)Cc3cccc(C(F)(F)F)c3)cc12 ZINC000020114381 563023755 /nfs/dbraw/zinc/02/37/55/563023755.db2.gz ZMCPCPDLULHOLJ-UHFFFAOYSA-N 0 1 442.485 4.495 10 0 IIAEMN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3cccc(CC)c3)c21 ZINC000004732199 568790411 /nfs/dbraw/zinc/79/04/11/568790411.db2.gz AZGUVAGJDGXIOP-UHFFFAOYSA-N 0 1 437.359 4.111 10 0 IIAEMN COc1cc(/C=C/CN2CCC(Oc3ccc(C(=O)N4CCCC4)cc3)CC2)ccc1O ZINC000012057939 562980594 /nfs/dbraw/zinc/98/05/94/562980594.db2.gz YYXREBRYNQVUEK-SNAWJCMRSA-N 0 1 436.552 4.193 10 0 IIAEMN O=C(CCc1nc2cc(F)ccc2[nH]1)N1CCC[C@H](c2[nH]ncc2Cc2ccccc2)C1 ZINC000012241938 526652555 /nfs/dbraw/zinc/65/25/55/526652555.db2.gz WNGQZKZTPGQTTA-SFHVURJKSA-N 0 1 431.515 4.355 10 0 IIAEMN O=c1cc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)nc(-c2cccc(Cl)c2)[nH]1 ZINC000073642934 527475765 /nfs/dbraw/zinc/47/57/65/527475765.db2.gz ZCOFGBPENXMIKJ-UHFFFAOYSA-N 0 1 430.335 4.227 10 0 IIAEMN CCc1cccc(NS(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)c1 ZINC000004732287 568790286 /nfs/dbraw/zinc/79/02/86/568790286.db2.gz KQDZISZGRWCKDB-UHFFFAOYSA-N 0 1 449.370 4.111 10 0 IIAEMN CCc1ccccc1NS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@@H](C)C2 ZINC000004732376 568790380 /nfs/dbraw/zinc/79/03/80/568790380.db2.gz AWUJJHWPTHJWQR-LBPRGKRZSA-N 0 1 437.359 4.110 10 0 IIAEMN CCn1cc(CN2CCC[C@@H](C(=O)Nc3ccc(-c4nc5ccccc5[nH]4)cc3)C2)cn1 ZINC000012314536 523371872 /nfs/dbraw/zinc/37/18/72/523371872.db2.gz KDEIZPKINVOIPA-HXUWFJFHSA-N 0 1 428.540 4.297 10 0 IIAEMN CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)c(Cl)c4)c3c2)CC1 ZINC000040936664 563112841 /nfs/dbraw/zinc/11/28/41/563112841.db2.gz MQZJBVHUSKMWHO-UHFFFAOYSA-N 0 1 430.339 4.136 10 0 IIAEMN COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(C)cc1)N2C/C=C/I ZINC000058512113 563143894 /nfs/dbraw/zinc/14/38/94/563143894.db2.gz YYCOWMQMXNLRHZ-DXWKFQSLSA-N 0 1 425.310 4.053 10 0 IIAEMN CC(=O)N1c2c(cc(Br)cc2S(=O)(=O)Nc2cccc(Cl)c2)C[C@@H]1C ZINC000004759214 568791427 /nfs/dbraw/zinc/79/14/27/568791427.db2.gz NWHQHTHBFLXNGJ-JTQLQIEISA-N 0 1 443.750 4.201 10 0 IIAEMN Cc1cc(C(=O)N2CCC[C@@H](N3CCN(c4ccccc4C)CC3)C2)c2ccccc2n1 ZINC000055326128 569304380 /nfs/dbraw/zinc/30/43/80/569304380.db2.gz UTTWSJIRGVJTRH-JOCHJYFZSA-N 0 1 428.580 4.278 10 0 IIAEMN CC(C)c1ccc(CNc2nc3c(c(OCC(=O)[O-])n2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000073705444 519836292 /nfs/dbraw/zinc/83/62/92/519836292.db2.gz SQHHAZPRPJMGNS-UHFFFAOYSA-N 0 1 446.551 4.234 10 0 IIAEMN CC(C)c1ccc(CNc2nc3c(c(OCC(=O)[O-])n2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000073705444 519836293 /nfs/dbraw/zinc/83/62/93/519836293.db2.gz SQHHAZPRPJMGNS-UHFFFAOYSA-N 0 1 446.551 4.234 10 0 IIAEMN CCC(=O)Nc1nc2ccc(NC(=O)c3[nH]nc4c3CCc3cc(OC)ccc3-4)cc2s1 ZINC000021152280 521229946 /nfs/dbraw/zinc/22/99/46/521229946.db2.gz OPUZBYOHXNEEGE-UHFFFAOYSA-N 0 1 447.520 4.394 10 0 IIAEMN CCc1ccccc1NS(=O)(=O)c1cc(Br)cc2c1N(C(=O)C1CC1)CC2 ZINC000002459269 557225605 /nfs/dbraw/zinc/22/56/05/557225605.db2.gz WLQXFGYAWGDBFZ-UHFFFAOYSA-N 0 1 449.370 4.111 10 0 aggregator IIAEMN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(C)c(C)c3)c21 ZINC000002928124 557841480 /nfs/dbraw/zinc/84/14/80/557841480.db2.gz YBDDBIILGJLGCT-UHFFFAOYSA-N 0 1 437.359 4.166 10 0 IIAEMN CCOC(=O)C1(Cc2cccc(OC)c2)CCN(Cc2cc(=O)c3ccccc3[nH]2)CC1 ZINC000012298977 520465451 /nfs/dbraw/zinc/46/54/51/520465451.db2.gz PPSIYGADKPOMNV-UHFFFAOYSA-N 0 1 434.536 4.337 10 0 IIAEMN COc1ccc(C(=O)[C@H]2CCCN(Cc3ccc4cc(NC(C)=O)ccc4n3)C2)cc1F ZINC000012449358 523780098 /nfs/dbraw/zinc/78/00/98/523780098.db2.gz OHKSSOPUDVGOQQ-IBGZPJMESA-N 0 1 435.499 4.436 10 0 IIAEMN Cc1ccccc1-c1cn[nH]c1C1CCN(C(=O)[C@@H]2CCCN(c3ccccn3)C2)CC1 ZINC000015008143 556482340 /nfs/dbraw/zinc/48/23/40/556482340.db2.gz RHBHRLKQAYGWMI-OAQYLSRUSA-N 0 1 429.568 4.403 10 0 IIAEMN CN1CCN([C@H](CNc2nc(-c3cccnc3)nc3ccccc32)c2cccs2)CC1 ZINC000022919528 557046650 /nfs/dbraw/zinc/04/66/50/557046650.db2.gz HUGYZANTNTXAAM-OAQYLSRUSA-N 0 1 430.581 4.154 10 0 IIAEMN CN1CCN([C@@H](CNc2nc(-c3cccnc3)nc3ccccc32)c2cccs2)CC1 ZINC000022919522 557046738 /nfs/dbraw/zinc/04/67/38/557046738.db2.gz HUGYZANTNTXAAM-NRFANRHFSA-N 0 1 430.581 4.154 10 0 IIAEMN Cc1cc2c(cc1NC(=O)CN1CCN(C(c3ccccc3)c3ccccc3)CC1)OCO2 ZINC000022945500 557054497 /nfs/dbraw/zinc/05/44/97/557054497.db2.gz UFDOFXBRLHRZDR-UHFFFAOYSA-N 0 1 443.547 4.069 10 0 IIAEMN CN(C)c1nc(-c2ccccc2)ccc1C(=O)N1CCN([C@@H]2CCc3ccccc3C2)CC1 ZINC000097570734 557219713 /nfs/dbraw/zinc/21/97/13/557219713.db2.gz QNBWLBFYHBETCU-XMMPIXPASA-N 0 1 440.591 4.130 10 0 IIAEMN CC(C)(O)[C@H]1Cc2c(=O)c3c([O-])cc4c(c3oc2-c2ccc(O)cc2O1)C=CC(C)(C)O4 ZINC000071341662 291379582 /nfs/dbraw/zinc/37/95/82/291379582.db2.gz BKIVBOLDWRIFMA-LJQANCHMSA-N 0 1 436.460 4.130 10 0 biogenic IIAEMN O=C(NCc1cccnc1)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)CN1Cc1ccccc1 ZINC000012242143 526767910 /nfs/dbraw/zinc/76/79/10/526767910.db2.gz UQSYTCDDWOBNDW-OFNKIYASSA-N 0 1 443.576 4.010 10 0 IIAEMN COc1ccccc1[C@H](CNC(=O)c1ccc(OCc2c(C)noc2C)cc1)N1CCCC1 ZINC000009729440 562976176 /nfs/dbraw/zinc/97/61/76/562976176.db2.gz NWWAGNOUHDPQJS-DEOSSOPVSA-N 0 1 449.551 4.446 10 0 IIAEMN CCCNC(=O)[C@H](N)Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1 ZINC000035396360 519895108 /nfs/dbraw/zinc/89/51/08/519895108.db2.gz PYSBOGZHEFMCJK-AREMUKBSSA-N 0 1 438.575 4.119 10 0 IIAEMN O=C(Cn1cc(-c2nnc(CN3CCCCC3)o2)c2ccccc21)NCc1ccccc1F ZINC000035226098 527364569 /nfs/dbraw/zinc/36/45/69/527364569.db2.gz GTCGFBGORBVTFU-UHFFFAOYSA-N 0 1 447.514 4.133 10 0 IIAEMN CCc1ccccc1NS(=O)(=O)c1cc(Br)cc2c1N(C(C)=O)[C@H](C)C2 ZINC000004732374 568790324 /nfs/dbraw/zinc/79/03/24/568790324.db2.gz AWUJJHWPTHJWQR-GFCCVEGCSA-N 0 1 437.359 4.110 10 0 IIAEMN CN(C(=O)c1cccs1)[C@H](Cc1ccccc1F)C1CCN(Cc2cnn(C)c2)CC1 ZINC000012191107 523951620 /nfs/dbraw/zinc/95/16/20/523951620.db2.gz ATXYQWXOIRWTQH-JOCHJYFZSA-N 0 1 440.588 4.216 10 0 IIAEMN O=C(NCc1ccco1)[C@@H]1Cc2ccccc2N2CCN(Cc3ccc(Cl)cc3)C[C@H]12 ZINC000035869947 526777290 /nfs/dbraw/zinc/77/72/90/526777290.db2.gz FETGPEOJDGKBCJ-ISKFKSNPSA-N 0 1 435.955 4.113 10 0 IIAEMN O=C(NCc1ccco1)[C@@H]1Cc2ccccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000035869949 526777303 /nfs/dbraw/zinc/77/73/03/526777303.db2.gz FETGPEOJDGKBCJ-VWNXMTODSA-N 0 1 435.955 4.113 10 0 IIAEMN O=C([O-])COc1nc(Nc2ccc(F)cc2Cl)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000073703220 527620386 /nfs/dbraw/zinc/62/03/86/527620386.db2.gz MBDUNQSJMMNIFY-UHFFFAOYSA-N 0 1 442.878 4.034 10 0 IIAEMN O=C([O-])COc1nc(Nc2ccc(F)cc2Cl)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000073703220 527620392 /nfs/dbraw/zinc/62/03/92/527620392.db2.gz MBDUNQSJMMNIFY-UHFFFAOYSA-N 0 1 442.878 4.034 10 0 IIAEMN COc1ccc(C(=O)N(c2ccc(OC)cc2)C2CCN(Cc3ccccn3)CC2)cc1 ZINC000034682781 555817117 /nfs/dbraw/zinc/81/71/17/555817117.db2.gz FZMROAUCRVECII-UHFFFAOYSA-N 0 1 431.536 4.410 10 0 IIAEMN O=C1CCC2(CCN(Cc3cccn3-c3cccnc3)CC2)N1OCc1ccccc1F ZINC000072128394 556580025 /nfs/dbraw/zinc/58/00/25/556580025.db2.gz MUDYSQMFCMKBTA-UHFFFAOYSA-N 0 1 434.515 4.100 10 0 IIAEMN C[C@H](CN(CCC(=O)N1CCNCC1)C(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 ZINC000045966726 556688739 /nfs/dbraw/zinc/68/87/39/556688739.db2.gz HMQMOPCYCIADEW-OAQYLSRUSA-N 0 1 435.612 4.052 10 0 IIAEMN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(CC)cc3)c21 ZINC000002458913 557225622 /nfs/dbraw/zinc/22/56/22/557225622.db2.gz QUWWXZOUQCYJGK-UHFFFAOYSA-N 0 1 437.359 4.111 10 0 IIAEMN O=C(CSc1nc2[nH]ncc2c(=O)n1-c1cccc2ccccc21)Nc1ccccc1F ZINC000009490141 569540049 /nfs/dbraw/zinc/54/00/49/569540049.db2.gz DFBXKXOLVBDPCP-UHFFFAOYSA-N 0 1 445.479 4.132 10 0 IIAEMN COc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc4c(cccc4NC(C)=O)n3)C2)cc1F ZINC000012297753 523776220 /nfs/dbraw/zinc/77/62/20/523776220.db2.gz CCCPIOWGNUDMOS-GOSISDBHSA-N 0 1 435.499 4.436 10 0 IIAEMN O=C(Nc1cc(Br)cc(Br)c1O)c1ccc2cccc(O)c2n1 ZINC000069593563 556862758 /nfs/dbraw/zinc/86/27/58/556862758.db2.gz CJEYMWARSOLQNT-UHFFFAOYSA-N 0 1 438.075 4.423 10 0 IIAEMN CCC(=O)N[C@@H]1c2ccccc2C2(CCN(Cc3cccn3-c3cccnc3)CC2)[C@H]1OC ZINC000012511515 521183390 /nfs/dbraw/zinc/18/33/90/521183390.db2.gz KCDHUJLAOWBOMU-FTJBHMTQSA-N 0 1 444.579 4.002 10 0 IIAEMN COc1ccc(C(=O)[C@@H]2CCCN(Cc3ccc4cc(NC(C)=O)ccc4n3)C2)cc1F ZINC000012449357 523775567 /nfs/dbraw/zinc/77/55/67/523775567.db2.gz OHKSSOPUDVGOQQ-LJQANCHMSA-N 0 1 435.499 4.436 10 0 IIAEMN CCOC(=O)C1(CCOc2ccccc2)CCN(Cc2cc(OC)c(O)c(OC)c2)CC1 ZINC000011662460 562978978 /nfs/dbraw/zinc/97/89/78/562978978.db2.gz OGYTUJDUNCOYJS-UHFFFAOYSA-N 0 1 443.540 4.024 10 0 IIAEMN CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4ccc(Cl)cc4Cl)c3c2)CC1 ZINC000040936662 563112859 /nfs/dbraw/zinc/11/28/59/563112859.db2.gz FOCCIZUKXRUVPC-UHFFFAOYSA-N 0 1 430.339 4.136 10 0 IIAEMN CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(Cl)cc3)c21 ZINC000004758051 568791534 /nfs/dbraw/zinc/79/15/34/568791534.db2.gz SLGRKRRLDVUEBD-UHFFFAOYSA-N 0 1 443.750 4.202 10 0 IIAEMN CCN(Cc1ccncc1)Cc1ccc2c(c1)CN(C(=O)CCc1ccccc1)CCO2 ZINC000014880659 557522035 /nfs/dbraw/zinc/52/20/35/557522035.db2.gz LLAUJPZGJKRWLZ-UHFFFAOYSA-N 0 1 429.564 4.458 10 0 IIAEMN O=C1CCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCN1 ZINC000036473344 563095424 /nfs/dbraw/zinc/09/54/24/563095424.db2.gz JGORQZKQHPVGIP-UHFFFAOYSA-N 0 1 441.119 4.314 10 0 IIAEMN CN1CCN(c2ccc3ncc(C(N)=O)c(Nc4cccc(Cl)c4Cl)c3c2)CC1 ZINC000040936665 563112829 /nfs/dbraw/zinc/11/28/29/563112829.db2.gz MEBLWRXAWHUORA-UHFFFAOYSA-N 0 1 430.339 4.136 10 0 IIAEMN COc1cccc(C(=O)N2CCC3(CC2)Nc2cccnc2N=C3NCc2ccccc2)c1 ZINC000065265649 525797876 /nfs/dbraw/zinc/79/78/76/525797876.db2.gz GZBHHCVMUDDMRQ-UHFFFAOYSA-N 0 1 441.535 4.011 10 0 IIAEMN O=C(NCc1ccco1)[C@H]1Cc2ccccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12 ZINC000035869948 526778749 /nfs/dbraw/zinc/77/87/49/526778749.db2.gz FETGPEOJDGKBCJ-UPVQGACJSA-N 0 1 435.955 4.113 10 0 IIAEMN CC(C)n1c(Nc2cccnc2)nc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21 ZINC000072318554 563168552 /nfs/dbraw/zinc/16/85/52/563168552.db2.gz WSOHOUHPUOAXIN-UHFFFAOYSA-N 0 1 443.559 4.041 10 0 IIAEMN CC(C)c1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@H+](Cc2ccccc2)CC3)cc1 ZINC000073697809 519837850 /nfs/dbraw/zinc/83/78/50/519837850.db2.gz BGFCSWDLHSLOKK-UHFFFAOYSA-N 0 1 432.524 4.365 10 0 IIAEMN CC(C)c1ccc(Nc2nc3c(c(OCC(=O)[O-])n2)C[N@@H+](Cc2ccccc2)CC3)cc1 ZINC000073697809 519837851 /nfs/dbraw/zinc/83/78/51/519837851.db2.gz BGFCSWDLHSLOKK-UHFFFAOYSA-N 0 1 432.524 4.365 10 0 IIAEMN O=C([O-])COc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1C[N@H+](Cc1ccccc1)CC2 ZINC000073696687 527620481 /nfs/dbraw/zinc/62/04/81/527620481.db2.gz NUCSJHTZHYHVOV-UHFFFAOYSA-N 0 1 443.425 4.184 10 0 IIAEMN O=C([O-])COc1nc(-c2ccc(C(F)(F)F)cc2)nc2c1C[N@@H+](Cc1ccccc1)CC2 ZINC000073696687 527620486 /nfs/dbraw/zinc/62/04/86/527620486.db2.gz NUCSJHTZHYHVOV-UHFFFAOYSA-N 0 1 443.425 4.184 10 0 IIAEMN Cc1ccc(C(=O)N2CCc3n[nH]c(C(=O)N4CCC(Cc5ccccc5)CC4)c3C2)cc1 ZINC000034809828 555908189 /nfs/dbraw/zinc/90/81/89/555908189.db2.gz HKHATOINPRKSJQ-UHFFFAOYSA-N 0 1 442.563 4.012 10 0 IIAEMN CC(=O)N1CCc2cc(Br)cc(S(=O)(=O)Nc3ccc(C(C)C)cc3)c21 ZINC000002457144 557225241 /nfs/dbraw/zinc/22/52/41/557225241.db2.gz MSWPHZOVFAOMER-UHFFFAOYSA-N 0 1 437.359 4.282 10 0 IIAEMN O[C@@H](c1ccc(F)cc1)C1CCN(CCc2cccc(I)c2)CC1 ZINC000013473858 562988508 /nfs/dbraw/zinc/98/85/08/562988508.db2.gz ABHOAXOMMBWABW-FQEVSTJZSA-N 0 1 439.312 4.418 10 0 IIAEMN CCc1nc(-c2ccccc2)nc(N2CCN(CC(C)(C)O)CC2)c1Cc1ccc(F)cc1 ZINC000036316582 569000171 /nfs/dbraw/zinc/00/01/71/569000171.db2.gz QKRHESSNFBPBFY-UHFFFAOYSA-N 0 1 448.586 4.329 10 0 IIAEMN