smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(c1ccco1)N(Cc1ccco1)Cc1[nH+]ccn1Cc1cccc(C(F)(F)F)c1 ZINC000035964591 526826385 /nfs/dbraw/zinc/82/63/85/526826385.db2.gz KQCAQOSQYJNILA-UHFFFAOYSA-N 1 2 429.398 4.979 10 0 IJAELO CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)N[C@H]1c2ccccc2CC[C@@H]1n1cc[nH+]c1 ZINC000078975665 569321179 /nfs/dbraw/zinc/32/11/79/569321179.db2.gz VITAGKIYMGGHKK-ZEQRLZLVSA-N 1 2 440.551 4.745 10 0 IJAELO CN(Cc1nn(-c2ccccc2)c2c1C[N@H+](Cc1cccc(F)c1)CC2)C(=O)CC(C)(C)C ZINC000037377408 569185629 /nfs/dbraw/zinc/18/56/29/569185629.db2.gz AUINVRBGUTUWFP-UHFFFAOYSA-N 1 2 448.586 4.964 10 0 IJAELO CN(Cc1nn(-c2ccccc2)c2c1C[N@@H+](Cc1cccc(F)c1)CC2)C(=O)CC(C)(C)C ZINC000037377408 569185630 /nfs/dbraw/zinc/18/56/30/569185630.db2.gz AUINVRBGUTUWFP-UHFFFAOYSA-N 1 2 448.586 4.964 10 0 IJAELO O=C(c1ccc(Cl)cc1)N(Cc1[nH+]ccn1Cc1ccc(F)cc1)C[C@@H]1CCCO1 ZINC000035979570 526676106 /nfs/dbraw/zinc/67/61/06/526676106.db2.gz HHXSBEUEPFVBPJ-NRFANRHFSA-N 1 2 427.907 4.545 10 0 IJAELO Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn3cc[nH+]c3)O2)cc1 ZINC000003783566 562937761 /nfs/dbraw/zinc/93/77/61/562937761.db2.gz VYNIUBZKEWJOJP-UNMCSNQZSA-N 1 2 429.973 4.656 10 0 in-man IJAELO CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)N[C@H]1c2ccccc2CC[C@H]1n1cc[nH+]c1 ZINC000078975678 569321188 /nfs/dbraw/zinc/32/11/88/569321188.db2.gz VITAGKIYMGGHKK-RPWUZVMVSA-N 1 2 440.551 4.745 10 0 IJAELO CC(C)c1cc(N2CCCC2)nc(SCc2ccc(C(=O)NCc3cccnc3)cc2)[nH+]1 ZINC000036049743 519833083 /nfs/dbraw/zinc/83/30/83/519833083.db2.gz XKZDVPVLFHFGCZ-UHFFFAOYSA-N 1 2 447.608 4.818 10 0 IJAELO COc1cc(-c2noc3c2CCC[C@@]3(O)c2cc(F)cc(F)c2)ccc1-n1c[nH+]c(C)c1 ZINC000096929936 563198674 /nfs/dbraw/zinc/19/86/74/563198674.db2.gz KIAJKLFNONPITC-XMMPIXPASA-N 1 2 437.446 4.695 10 0 IJAELO COc1ccc(-c2nc(CN3CC[NH+](Cc4ncccc4C)CC3)c(C)o2)c2ccccc12 ZINC000020211025 523204958 /nfs/dbraw/zinc/20/49/58/523204958.db2.gz WZSNBXACHOHMAB-UHFFFAOYSA-N 1 2 442.563 4.833 10 0 IJAELO CCNc1cc(C)[nH+]c(Nc2ccc(NC(=O)c3ccccc3Br)cc2)n1 ZINC000023994046 563027292 /nfs/dbraw/zinc/02/72/92/563027292.db2.gz DYGPRBQAQKEKBA-UHFFFAOYSA-N 1 2 426.318 4.975 10 0 IJAELO CC(=O)N1CC[NH+](Cc2c(-c3ccc(F)cc3)nc3sc4cc(Cl)ccc4n23)CC1 ZINC000037400019 569194845 /nfs/dbraw/zinc/19/48/45/569194845.db2.gz KSQBBTZQCHYUSB-UHFFFAOYSA-N 1 2 442.947 4.673 10 0 IJAELO Cc1cnc(C[NH2+]Cc2cc3ccc(F)cc3nc2OCCSc2ccccc2)cn1 ZINC000064158215 556823139 /nfs/dbraw/zinc/82/31/39/556823139.db2.gz ZZYICONMBHVJNB-UHFFFAOYSA-N 1 2 434.540 4.933 10 0 IJAELO COc1cc(-c2noc3c2CCC[C@]3(O)c2cc(F)cc(F)c2)ccc1-n1c[nH+]c(C)c1 ZINC000096929937 563198622 /nfs/dbraw/zinc/19/86/22/563198622.db2.gz KIAJKLFNONPITC-DEOSSOPVSA-N 1 2 437.446 4.695 10 0 IJAELO COc1cccc(C(=O)N(Cc2[nH+]ccn2Cc2cccc(C(F)(F)F)c2)C2CC2)c1 ZINC000036017066 525794444 /nfs/dbraw/zinc/79/44/44/525794444.db2.gz VHBSAYYMJFLVCL-UHFFFAOYSA-N 1 2 429.442 4.764 10 0 IJAELO Cc1c2ccc(C)cc2oc1C(=O)N1CCC[C@H]([NH+]2CCN(c3ccccc3F)CC2)C1 ZINC000020785441 525963759 /nfs/dbraw/zinc/96/37/59/525963759.db2.gz IEXZDXJGQNDSHL-FQEVSTJZSA-N 1 2 435.543 4.616 10 0 IJAELO O=C(c1ccc(F)cc1)N(Cc1[nH+]ccn1Cc1cccc(Cl)c1)C[C@@H]1CCCO1 ZINC000035964580 526688019 /nfs/dbraw/zinc/68/80/19/526688019.db2.gz RSCKBABKEZRYNS-NRFANRHFSA-N 1 2 427.907 4.545 10 0 IJAELO C[N@H+](Cc1nccs1)Cc1ccc(OC[C@@H]2CCCN(C(=O)CC3CCCC3)C2)cc1 ZINC000014880744 556453446 /nfs/dbraw/zinc/45/34/46/556453446.db2.gz HTAWMWDEORACLJ-JOCHJYFZSA-N 1 2 441.641 4.973 10 0 IJAELO C[N@@H+](Cc1nccs1)Cc1ccc(OC[C@@H]2CCCN(C(=O)CC3CCCC3)C2)cc1 ZINC000014880744 556453451 /nfs/dbraw/zinc/45/34/51/556453451.db2.gz HTAWMWDEORACLJ-JOCHJYFZSA-N 1 2 441.641 4.973 10 0 IJAELO [NH2+]=C1N[C@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)(F)F)c2)c2cccc(F)c21 ZINC000095571754 563184611 /nfs/dbraw/zinc/18/46/11/563184611.db2.gz KJPBADHCKFUMIL-HSZRJFAPSA-N 1 2 449.411 4.707 10 0 IJAELO CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)N[C@@H]1c2ccccc2CC[C@@H]1n1cc[nH+]c1 ZINC000078975662 569321073 /nfs/dbraw/zinc/32/10/73/569321073.db2.gz VITAGKIYMGGHKK-BJKOFHAPSA-N 1 2 440.551 4.745 10 0 IJAELO COCCN(Cc1[nH+]ccn1Cc1ccc(Cl)cc1Cl)C(=O)c1cccc(OC)c1 ZINC000035979629 523778735 /nfs/dbraw/zinc/77/87/35/523778735.db2.gz OQFXZVORMONVRY-UHFFFAOYSA-N 1 2 448.350 4.536 10 0 IJAELO COc1cccc(C(=O)N2CCN(c3nc(-c4ccccc4)[nH+]c(C)c3C(C)C)CC2)c1 ZINC000035769140 525804597 /nfs/dbraw/zinc/80/45/97/525804597.db2.gz HHQPKJSNOFMOQV-UHFFFAOYSA-N 1 2 430.552 4.546 10 0 IJAELO O=C(NCc1nc2ccc(Cl)cc2c(NC2CCCC2)n1)c1ccccc1-c1[nH]cc[nH+]1 ZINC000012151151 526821995 /nfs/dbraw/zinc/82/19/95/526821995.db2.gz PQBPRVFBCNUCCE-UHFFFAOYSA-N 1 2 446.942 4.958 10 0 IJAELO O=C(Nc1ccc(CCc2[nH]c3ccccc3[nH+]2)cc1)c1n[nH]c2c1COc1ccccc1-2 ZINC000021152209 527167435 /nfs/dbraw/zinc/16/74/35/527167435.db2.gz NZNPGAXMYIZRCG-UHFFFAOYSA-N 1 2 435.487 4.883 10 0 IJAELO Fc1cccc(CN(CCC[NH+]2CCOCC2)C(=S)Nc2ccc(F)c(Cl)c2)c1 ZINC000019630885 556832547 /nfs/dbraw/zinc/83/25/47/556832547.db2.gz WTKLGAVXGIDPNO-UHFFFAOYSA-N 1 2 439.959 4.540 10 0 IJAELO COc1cccc(C(=O)N2CCCN(c3nc(-c4ccccc4)[nH+]c(C)c3C(C)C)CC2)c1 ZINC000035769124 525800047 /nfs/dbraw/zinc/80/00/47/525800047.db2.gz VJTMCBLMLJNUSE-UHFFFAOYSA-N 1 2 444.579 4.937 10 0 IJAELO Cc1c2ccc(C)cc2oc1C(=O)N1CCC[C@@H]([NH+]2CCN(c3ccccc3F)CC2)C1 ZINC000020785437 525964384 /nfs/dbraw/zinc/96/43/84/525964384.db2.gz IEXZDXJGQNDSHL-HXUWFJFHSA-N 1 2 435.543 4.616 10 0 IJAELO O=C(c1ccc(Cl)cc1)N(Cc1[nH+]ccn1Cc1ccc(F)cc1)C[C@H]1CCCO1 ZINC000035979573 526675499 /nfs/dbraw/zinc/67/54/99/526675499.db2.gz HHXSBEUEPFVBPJ-OAQYLSRUSA-N 1 2 427.907 4.545 10 0 IJAELO [NH2+]=C1N[C@](c2cccc(-c3cncnc3)c2)(c2ccnc(C(F)F)c2)c2cccc(F)c21 ZINC000068205980 563161267 /nfs/dbraw/zinc/16/12/67/563161267.db2.gz MRXBCEQZNKUUIP-XMMPIXPASA-N 1 2 431.421 4.626 10 0 IJAELO Cc1nn(-c2ccccc2)c(Cl)c1C(=O)NCCNc1[nH+]c2cc(C)ccc2cc1C ZINC000033938521 527547663 /nfs/dbraw/zinc/54/76/63/527547663.db2.gz FGRBFENVTSFAFX-UHFFFAOYSA-N 1 2 433.943 4.841 10 0 IJAELO S=C(Nc1cccc(Cl)c1)N(CCC[NH+]1CCOCC1)Cc1ccccc1Cl ZINC000020494967 526385182 /nfs/dbraw/zinc/38/51/82/526385182.db2.gz QBQYSSFMDHONOR-UHFFFAOYSA-N 1 2 438.424 4.915 10 0 IJAELO C[N@H+](Cc1nccs1)Cc1ccc(OC[C@H]2CCCN(C(=O)CC3CCCC3)C2)cc1 ZINC000014880746 556453488 /nfs/dbraw/zinc/45/34/88/556453488.db2.gz HTAWMWDEORACLJ-QFIPXVFZSA-N 1 2 441.641 4.973 10 0 IJAELO C[N@@H+](Cc1nccs1)Cc1ccc(OC[C@H]2CCCN(C(=O)CC3CCCC3)C2)cc1 ZINC000014880746 556453491 /nfs/dbraw/zinc/45/34/91/556453491.db2.gz HTAWMWDEORACLJ-QFIPXVFZSA-N 1 2 441.641 4.973 10 0 IJAELO Cc1cc(C)c(NC(=S)N(CCC[NH+]2CCOCC2)Cc2cccc(F)c2)c(C)c1 ZINC000020344451 557008705 /nfs/dbraw/zinc/00/87/05/557008705.db2.gz IQMHBSYYGKVKTC-UHFFFAOYSA-N 1 2 429.605 4.672 10 0 IJAELO CCc1c(C)[nH+]c(-c2cccc(C)c2)nc1N1CCN(C(=O)Nc2ccccc2OC)CC1 ZINC000035890637 569586736 /nfs/dbraw/zinc/58/67/36/569586736.db2.gz VXZBXSJHCNXNSA-UHFFFAOYSA-N 1 2 445.567 4.686 10 0 IJAELO Cc1cc(N2CCCCC2)[nH+]c2ccc(NC(=O)CCC(=O)N(C)Cc3ccccc3)cc12 ZINC000020851214 569587085 /nfs/dbraw/zinc/58/70/85/569587085.db2.gz DMBSWZFEUVNBSE-UHFFFAOYSA-N 1 2 444.579 4.911 10 0 IJAELO C[C@@H](Nc1nc(C[N@H+](CCO)Cc2ccccc2)nc2ccccc21)c1ccc(F)cc1 ZINC000012281062 525726696 /nfs/dbraw/zinc/72/66/96/525726696.db2.gz NIVSWILXFPOMIA-LJQANCHMSA-N 1 2 430.527 4.937 10 0 IJAELO C[C@@H](Nc1nc(C[N@@H+](CCO)Cc2ccccc2)nc2ccccc21)c1ccc(F)cc1 ZINC000012281062 525726702 /nfs/dbraw/zinc/72/67/02/525726702.db2.gz NIVSWILXFPOMIA-LJQANCHMSA-N 1 2 430.527 4.937 10 0 IJAELO Cc1ccc2[nH]c(N3CCC(C(=O)NCCc4c[nH]c5ccc(Cl)cc45)CC3)[nH+]c2c1 ZINC000033070791 526252713 /nfs/dbraw/zinc/25/27/13/526252713.db2.gz HRGSEKHOOOBXGF-UHFFFAOYSA-N 1 2 435.959 4.581 10 0 IJAELO Cc1ccc2[nH+]c(N3CCC(C(=O)NCCc4c[nH]c5ccc(Cl)cc45)CC3)[nH]c2c1 ZINC000033070791 526252718 /nfs/dbraw/zinc/25/27/18/526252718.db2.gz HRGSEKHOOOBXGF-UHFFFAOYSA-N 1 2 435.959 4.581 10 0 IJAELO O=C(c1ccco1)N(Cc1ccco1)Cc1[nH+]ccn1Cc1ccc(C(F)(F)F)cc1 ZINC000035981310 526826175 /nfs/dbraw/zinc/82/61/75/526826175.db2.gz GWSCGCJDKINNPY-UHFFFAOYSA-N 1 2 429.398 4.979 10 0 IJAELO CC(C)[C@H](c1nc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)no1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000170615975 569146712 /nfs/dbraw/zinc/14/67/12/569146712.db2.gz FHFGGLNBNXQHRZ-MBOZVWFJSA-N 1 2 444.576 4.568 10 0 IJAELO O=C(Nc1cccc(Cl)c1)c1cnc(N2CCN(c3cccc[nH+]3)CC2)c2ccccc12 ZINC000027534629 569267772 /nfs/dbraw/zinc/26/77/72/569267772.db2.gz YITFYKILDOQISU-UHFFFAOYSA-N 1 2 443.938 4.862 10 0 IJAELO c1ccc(Cc2nc3sc4c(c3c(N3CCN(c5cccc[nH+]5)CC3)n2)CCCC4)cc1 ZINC000002452507 132254550 /nfs/dbraw/zinc/25/45/50/132254550.db2.gz GANSMBBOSZDWLE-UHFFFAOYSA-N 1 2 441.604 4.883 10 0 IJAELO O=C(c1coc(C[N@@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1)N1CCCC1 ZINC000036072202 569586758 /nfs/dbraw/zinc/58/67/58/569586758.db2.gz UVFRBSBALJREHC-UHFFFAOYSA-N 1 2 446.526 4.776 10 0 IJAELO O=C(c1coc(C[N@H+](CCc2c[nH]c3ccccc23)Cc2ccc(F)cc2)n1)N1CCCC1 ZINC000036072202 569586759 /nfs/dbraw/zinc/58/67/59/569586759.db2.gz UVFRBSBALJREHC-UHFFFAOYSA-N 1 2 446.526 4.776 10 0 IJAELO COc1cccc(NC(=O)N2CCN(c3nc(-c4ccccc4)[nH+]c(C)c3C(C)C)CC2)c1 ZINC000034781943 569586772 /nfs/dbraw/zinc/58/67/72/569586772.db2.gz FJHYXOGXKIYRJO-UHFFFAOYSA-N 1 2 445.567 4.938 10 0 IJAELO Cn1cc(CN2CC[NH+](Cc3ccccn3)CC2)c(-c2ccc(Oc3ccccc3)cc2)n1 ZINC000020449381 527203576 /nfs/dbraw/zinc/20/35/76/527203576.db2.gz AKPQUYSYCMYVLN-UHFFFAOYSA-N 1 2 439.563 4.592 10 0 IJAELO Cc1ccc(Cn2ccc3c2cc[nH+]c3SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 ZINC000033298383 557074239 /nfs/dbraw/zinc/07/42/39/557074239.db2.gz SNRZGAUQTHSHBG-UHFFFAOYSA-N 1 2 445.544 4.895 10 0 IJAELO Cc1ccc(C[N@@H+](C)Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn32)o1 ZINC000012305521 524392778 /nfs/dbraw/zinc/39/27/78/524392778.db2.gz ATQDPUBJNYEZAU-UHFFFAOYSA-N 1 2 448.954 4.720 10 0 IJAELO Cc1ccc(C[N@H+](C)Cc2c(C(=O)N3CCc4ccccc4C3)nc3ccc(Cl)cn32)o1 ZINC000012305521 524392790 /nfs/dbraw/zinc/39/27/90/524392790.db2.gz ATQDPUBJNYEZAU-UHFFFAOYSA-N 1 2 448.954 4.720 10 0 IJAELO S=C(Nc1cccc(Cl)c1)N(CCC[NH+]1CCOCC1)Cc1cccc(Cl)c1 ZINC000020437174 557016944 /nfs/dbraw/zinc/01/69/44/557016944.db2.gz XYCMSJFBYJCKMX-UHFFFAOYSA-N 1 2 438.424 4.915 10 0 IJAELO O=C(c1ccc(F)cc1)N(Cc1[nH+]ccn1Cc1cccc(Cl)c1)C[C@H]1CCCO1 ZINC000035964583 526688710 /nfs/dbraw/zinc/68/87/10/526688710.db2.gz RSCKBABKEZRYNS-OAQYLSRUSA-N 1 2 427.907 4.545 10 0 IJAELO O=C(CSc1ccc(F)cc1)N(CCCn1cc[nH+]c1)c1nc2c(cccc2F)s1 ZINC000010381532 562978704 /nfs/dbraw/zinc/97/87/04/562978704.db2.gz BSQCPZVHUFNVDE-UHFFFAOYSA-N 1 2 444.532 4.987 10 0 IJAELO CC(C)[C@@H](c1nc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)no1)[NH+]1C[C@@H](C)O[C@H](C)C1 ZINC000225418932 568885211 /nfs/dbraw/zinc/88/52/11/568885211.db2.gz FHFGGLNBNXQHRZ-HLIPFELVSA-N 1 2 444.576 4.568 10 0 IJAELO CC(=O)OCC[NH+]1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 ZINC000022446680 519756012 /nfs/dbraw/zinc/75/60/12/519756012.db2.gz AIUHRQHVWSUTGJ-UHFFFAOYSA-N 1 2 446.016 4.514 10 0 in-man IJAELO CCCN(C)c1cc(CC)[nH+]c(SCc2ccc(C(=O)NCc3ccccn3)cc2)n1 ZINC000036028408 521516226 /nfs/dbraw/zinc/51/62/26/521516226.db2.gz SRAPZEGVBUSXNG-UHFFFAOYSA-N 1 2 435.597 4.503 10 0 IJAELO C[C@H](Nc1nc(C[N@H+](CCO)Cc2ccccc2)nc2ccccc21)c1ccc(F)cc1 ZINC000012281063 525679197 /nfs/dbraw/zinc/67/91/97/525679197.db2.gz NIVSWILXFPOMIA-IBGZPJMESA-N 1 2 430.527 4.937 10 0 IJAELO C[C@H](Nc1nc(C[N@@H+](CCO)Cc2ccccc2)nc2ccccc21)c1ccc(F)cc1 ZINC000012281063 525679207 /nfs/dbraw/zinc/67/92/07/525679207.db2.gz NIVSWILXFPOMIA-IBGZPJMESA-N 1 2 430.527 4.937 10 0 IJAELO CC(C)[C@H](c1nc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)no1)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000170615973 569146804 /nfs/dbraw/zinc/14/68/04/569146804.db2.gz FHFGGLNBNXQHRZ-FUHIMQAGSA-N 1 2 444.576 4.568 10 0 IJAELO CC(C)[C@H](c1nc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)no1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000170615973 569146806 /nfs/dbraw/zinc/14/68/06/569146806.db2.gz FHFGGLNBNXQHRZ-FUHIMQAGSA-N 1 2 444.576 4.568 10 0 IJAELO CC(C)n1ncc2c1nc(C1CC1)cc2C(=O)N[C@@H]1c2ccccc2CC[C@H]1n1cc[nH+]c1 ZINC000078975672 569321069 /nfs/dbraw/zinc/32/10/69/569321069.db2.gz VITAGKIYMGGHKK-DNQXCXABSA-N 1 2 440.551 4.745 10 0 IJAELO CCCN(C)c1cc(CC)[nH+]c(SCc2ccc(C(=O)NCc3cccnc3)cc2)n1 ZINC000036028409 521515030 /nfs/dbraw/zinc/51/50/30/521515030.db2.gz BHUHWQYAFLZGNC-UHFFFAOYSA-N 1 2 435.597 4.503 10 0 IJAELO COc1ccc(-c2nc(C[NH+]3CCN(c4cc(Cl)ccc4C)CC3)c(C)o2)c(OC)c1 ZINC000064044190 556822480 /nfs/dbraw/zinc/82/24/80/556822480.db2.gz LAIDOSIZVAPHNI-UHFFFAOYSA-N 1 2 441.959 4.951 10 0 IJAELO CC(C)[C@@H](c1nc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)no1)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000225418979 557720827 /nfs/dbraw/zinc/72/08/27/557720827.db2.gz FHFGGLNBNXQHRZ-QKLQHJQFSA-N 1 2 444.576 4.568 10 0 IJAELO CC(C)[C@@H](c1nc(-c2ccc(CNC(=O)OC(C)(C)C)cc2)no1)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000225418979 557720828 /nfs/dbraw/zinc/72/08/28/557720828.db2.gz FHFGGLNBNXQHRZ-QKLQHJQFSA-N 1 2 444.576 4.568 10 0 IJAELO