smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc2c(cc1OCC)[C@@H](c1ccc(N(CC)CC)cc1)NCC2 ZINC000000720437 210265431 /nfs/dbraw/zinc/26/54/31/210265431.db2.gz JEVAYPSUASEISM-HSZRJFAPSA-N 0 3 368.521 4.565 50 10 FJCAHN CC[C@]1(C)C[C@](CC[NH2+]Cc2ccccc2[O-])(c2ccc(F)cc2)CCO1 ZINC000004166397 204124800 /nfs/dbraw/zinc/12/48/00/204124800.db2.gz GNRUCBIEUBRFDK-DHIUTWEWSA-N 0 3 371.496 4.928 50 10 FJCAHN c1coc([C@@H](CNCc2ccc(N3CCCCC3)cc2)N2CCCCC2)c1 ZINC000022921832 570952785 /nfs/dbraw/zinc/95/27/85/570952785.db2.gz SHZKTWVPLDALAU-JOCHJYFZSA-N 0 3 367.537 4.587 50 10 FJCAHN CCOc1cc2c(cc1OCC)[C@H](c1ccc(N(CC)CC)cc1)NCC2 ZINC000000720435 568137443 /nfs/dbraw/zinc/13/74/43/568137443.db2.gz JEVAYPSUASEISM-QHCPKHFHSA-N 0 3 368.521 4.565 50 10 FJCAHN CCOc1cccc(C[N@@H+]2CCCCC[C@H]2c2ccc(OC)cc2)c1[O-] ZINC000033087241 571062461 /nfs/dbraw/zinc/06/24/61/571062461.db2.gz LWVHGDHHKOSJCB-FQEVSTJZSA-N 0 3 355.478 4.917 50 10 FJCAHN CCOc1cccc(C[N@H+]2CCCCC[C@H]2c2ccc(OC)cc2)c1[O-] ZINC000033087241 571062464 /nfs/dbraw/zinc/06/24/64/571062464.db2.gz LWVHGDHHKOSJCB-FQEVSTJZSA-N 0 3 355.478 4.917 50 10 FJCAHN Cc1cc([O-])c(C[NH+]2CCC(c3nc4ccccc4s3)CC2)cc1C ZINC000012815722 571115831 /nfs/dbraw/zinc/11/58/31/571115831.db2.gz OYKJPKHOAZZZNA-UHFFFAOYSA-N 0 3 352.503 4.998 50 10 FJCAHN COc1ccc([C@H]2c3cccn3CCCN2Cc2cc(C)ccc2O)cc1 ZINC000036347602 571248792 /nfs/dbraw/zinc/24/87/92/571248792.db2.gz IFIPHHQMRDXSMJ-QHCPKHFHSA-N 0 3 362.473 4.506 50 10 FJCAHN CC[C@@]1(C)C[C@](CC[NH2+]Cc2ccccc2[O-])(c2ccc(F)cc2)CCO1 ZINC000004166398 204124726 /nfs/dbraw/zinc/12/47/26/204124726.db2.gz GNRUCBIEUBRFDK-XZOQPEGZSA-N 0 3 371.496 4.928 50 10 FJCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@@H](Nc3ccc(C(C)C)cc3)C2)c1 ZINC000012448015 570746518 /nfs/dbraw/zinc/74/65/18/570746518.db2.gz BRZQDXACIVPZKL-HXUWFJFHSA-N 0 3 354.494 4.601 50 10 FJCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@@H](Nc3ccc(C(C)C)cc3)C2)c1 ZINC000012448015 570746519 /nfs/dbraw/zinc/74/65/19/570746519.db2.gz BRZQDXACIVPZKL-HXUWFJFHSA-N 0 3 354.494 4.601 50 10 FJCAHN COc1ccc([C@@H]2CCCN2Cc2cc(C(C)(C)C)cc(O)c2O)cc1 ZINC000032751668 570792074 /nfs/dbraw/zinc/79/20/74/570792074.db2.gz ULPDZBYRHHOCNA-IBGZPJMESA-N 0 3 355.478 4.741 50 10 FJCAHN COc1ccc(OC)c(C[N@H+](Cc2c([O-])ccc3ccccc32)C2CC2)c1 ZINC000026656012 571007186 /nfs/dbraw/zinc/00/71/86/571007186.db2.gz MJVSCOCBVHBDPO-UHFFFAOYSA-N 0 3 363.457 4.727 50 10 FJCAHN COc1ccc(OC)c(C[N@@H+](Cc2c([O-])ccc3ccccc32)C2CC2)c1 ZINC000026656012 571007190 /nfs/dbraw/zinc/00/71/90/571007190.db2.gz MJVSCOCBVHBDPO-UHFFFAOYSA-N 0 3 363.457 4.727 50 10 FJCAHN Oc1cc2c(cc1CN1CCC[C@H]1c1nc3ccccc3s1)CCC2 ZINC000010109626 571122575 /nfs/dbraw/zinc/12/25/75/571122575.db2.gz DLHMAOVLJMEGMM-SFHVURJKSA-N 0 3 350.487 4.828 50 10 FJCAHN COc1ccc(C[N@H+](Cc2c([O-])ccc3ccc(OC)cc32)C2CC2)cc1 ZINC000008148444 204319196 /nfs/dbraw/zinc/31/91/96/204319196.db2.gz JSDMPVMHDCKITR-UHFFFAOYSA-N 0 3 363.457 4.727 50 10 FJCAHN COc1ccc(C[N@@H+](Cc2c([O-])ccc3ccc(OC)cc32)C2CC2)cc1 ZINC000008148444 204319197 /nfs/dbraw/zinc/31/91/97/204319197.db2.gz JSDMPVMHDCKITR-UHFFFAOYSA-N 0 3 363.457 4.727 50 10 FJCAHN C[C@@H](NCc1cccc(OCc2ccccn2)c1)c1ccc(N(C)C)cc1 ZINC000157505714 206222613 /nfs/dbraw/zinc/22/26/13/206222613.db2.gz SMCBARJSRCXEFR-GOSISDBHSA-N 0 3 361.489 4.577 50 10 FJCAHN Cc1ccc([C@H](c2ccccc2[O-])[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000012537002 571176223 /nfs/dbraw/zinc/17/62/23/571176223.db2.gz UTQLYEYNAJBMGN-XMMPIXPASA-N 0 3 358.485 4.612 50 10 FJCAHN CCOc1ccc(C[N@H+](C)Cc2c([O-])ccc3ccccc32)cc1OC ZINC000006602634 204256172 /nfs/dbraw/zinc/25/61/72/204256172.db2.gz VGSJQFKGIGWDDO-UHFFFAOYSA-N 0 3 351.446 4.585 50 10 FJCAHN CCOc1ccc(C[N@@H+](C)Cc2c([O-])ccc3ccccc32)cc1OC ZINC000006602634 204256176 /nfs/dbraw/zinc/25/61/76/204256176.db2.gz VGSJQFKGIGWDDO-UHFFFAOYSA-N 0 3 351.446 4.585 50 10 FJCAHN Oc1cc2c(cc1CN1CCC[C@@H]1c1nc3ccccc3s1)CCC2 ZINC000010109627 204390921 /nfs/dbraw/zinc/39/09/21/204390921.db2.gz DLHMAOVLJMEGMM-GOSISDBHSA-N 0 3 350.487 4.828 50 10 FJCAHN C[C@@H](NCc1ccc(N(C)CCO)cc1)c1ccc(-c2ccccc2)cc1 ZINC000008721126 525525169 /nfs/dbraw/zinc/52/51/69/525525169.db2.gz LYZPYIOYYOTLPF-LJQANCHMSA-N 0 3 360.501 4.633 50 10 FJCAHN COc1ccc([O-])c(C[N@@H+]2CCC[C@H](Nc3ccc(C(C)C)cc3)C2)c1 ZINC000012448016 570746505 /nfs/dbraw/zinc/74/65/05/570746505.db2.gz BRZQDXACIVPZKL-FQEVSTJZSA-N 0 3 354.494 4.601 50 10 FJCAHN COc1ccc([O-])c(C[N@H+]2CCC[C@H](Nc3ccc(C(C)C)cc3)C2)c1 ZINC000012448016 570746507 /nfs/dbraw/zinc/74/65/07/570746507.db2.gz BRZQDXACIVPZKL-FQEVSTJZSA-N 0 3 354.494 4.601 50 10 FJCAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@@H](Nc2ccc(C(C)C)cc2)C1 ZINC000012449104 570747118 /nfs/dbraw/zinc/74/71/18/570747118.db2.gz ZNLYEXLTPRCWOZ-LJQANCHMSA-N 0 3 354.494 4.601 50 10 FJCAHN COc1cccc([O-])c1C[N@H+]1CCC[C@@H](Nc2ccc(C(C)C)cc2)C1 ZINC000012449104 570747120 /nfs/dbraw/zinc/74/71/20/570747120.db2.gz ZNLYEXLTPRCWOZ-LJQANCHMSA-N 0 3 354.494 4.601 50 10 FJCAHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000013098109 570773373 /nfs/dbraw/zinc/77/33/73/570773373.db2.gz UKKVRDJZOUMNLH-UHFFFAOYSA-N 0 3 352.865 4.521 50 10 FJCAHN [O-]c1cc2c(cc1C[NH+]1CCC(c3nc4ccccc4s3)CC1)CCC2 ZINC000008231460 571359975 /nfs/dbraw/zinc/35/99/75/571359975.db2.gz BLBQEGRNTZNFBW-UHFFFAOYSA-N 0 3 364.514 4.870 50 10 FJCAHN [O-]c1ccccc1C[NH+]1CCC(c2cc(-c3ccccc3Cl)n[nH]2)CC1 ZINC000067514724 205374329 /nfs/dbraw/zinc/37/43/29/205374329.db2.gz RZGAZBHAQHITCW-UHFFFAOYSA-N 0 3 367.880 4.815 50 10 FJCAHN C[C@H](NCc1ccc(N2CCCCC2)cc1)c1ccc(-n2ccnc2)cc1 ZINC000008345267 132260062 /nfs/dbraw/zinc/26/00/62/132260062.db2.gz SGNKRLMXTUFIHW-IBGZPJMESA-N 0 3 360.505 4.713 50 10 FJCAHN O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000012755601 570759979 /nfs/dbraw/zinc/75/99/79/570759979.db2.gz FRZPVUVHBAIXLY-MRXNPFEDSA-N 0 3 363.379 4.506 50 10 FJCAHN O=C(c1cccc(C(F)(F)F)c1)[C@@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000012755601 570759984 /nfs/dbraw/zinc/75/99/84/570759984.db2.gz FRZPVUVHBAIXLY-MRXNPFEDSA-N 0 3 363.379 4.506 50 10 FJCAHN CCOc1cccc(C[N@@H+]2CCCCC[C@@H]2c2ccc(OC)cc2)c1[O-] ZINC000033087240 571062416 /nfs/dbraw/zinc/06/24/16/571062416.db2.gz LWVHGDHHKOSJCB-HXUWFJFHSA-N 0 3 355.478 4.917 50 10 FJCAHN CCOc1cccc(C[N@H+]2CCCCC[C@@H]2c2ccc(OC)cc2)c1[O-] ZINC000033087240 571062418 /nfs/dbraw/zinc/06/24/18/571062418.db2.gz LWVHGDHHKOSJCB-HXUWFJFHSA-N 0 3 355.478 4.917 50 10 FJCAHN CC[C@@]1(C)C[C@@](CC[NH2+]Cc2ccccc2[O-])(c2ccc(F)cc2)CCO1 ZINC000004166396 204124149 /nfs/dbraw/zinc/12/41/49/204124149.db2.gz GNRUCBIEUBRFDK-GOTSBHOMSA-N 0 3 371.496 4.928 50 10 FJCAHN C[C@H](NCc1cccc(OCc2ccccn2)c1)c1ccc(N(C)C)cc1 ZINC000157505541 206221758 /nfs/dbraw/zinc/22/17/58/206221758.db2.gz SMCBARJSRCXEFR-SFHVURJKSA-N 0 3 361.489 4.577 50 10 FJCAHN CC(C)(C)Oc1cc(CNCc2ccc(N3CCCCC3)cc2)ccn1 ZINC000095455357 132211369 /nfs/dbraw/zinc/21/13/69/132211369.db2.gz KICSGQHQTPBZSD-UHFFFAOYSA-N 0 3 353.510 4.539 50 10 FJCAHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000016662962 570860120 /nfs/dbraw/zinc/86/01/20/570860120.db2.gz GOUOPWWIKQAKMS-UHFFFAOYSA-N 0 3 352.865 4.521 50 10 FJCAHN CC[N@H+](Cc1ccncc1)Cc1c([O-])ccc2cc(Br)ccc21 ZINC000006318707 571177581 /nfs/dbraw/zinc/17/75/81/571177581.db2.gz XBBOZKIAAHNROQ-UHFFFAOYSA-N 0 3 371.278 4.725 50 10 FJCAHN CC[N@@H+](Cc1ccncc1)Cc1c([O-])ccc2cc(Br)ccc21 ZINC000006318707 571177583 /nfs/dbraw/zinc/17/75/83/571177583.db2.gz XBBOZKIAAHNROQ-UHFFFAOYSA-N 0 3 371.278 4.725 50 10 FJCAHN Cc1ccc(O)c(CN2CCCn3cccc3[C@H]2c2ccc(F)cc2)c1 ZINC000036347659 571248732 /nfs/dbraw/zinc/24/87/32/571248732.db2.gz QOWBQOJZIKWCIV-JOCHJYFZSA-N 0 3 350.437 4.637 50 10 FJCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@H](c2n[nH]cc2-c2ccc(Cl)cc2)C1 ZINC000015004932 570828910 /nfs/dbraw/zinc/82/89/10/570828910.db2.gz LUOHCYIGBGDRMZ-KRWDZBQOSA-N 0 3 367.880 4.815 50 10 FJCAHN [O-]c1ccccc1C[N@H+]1CCC[C@H](c2n[nH]cc2-c2ccc(Cl)cc2)C1 ZINC000015004932 570828911 /nfs/dbraw/zinc/82/89/11/570828911.db2.gz LUOHCYIGBGDRMZ-KRWDZBQOSA-N 0 3 367.880 4.815 50 10 FJCAHN C[C@H](NCc1ccc(N(C)CCO)cc1)c1ccc(-c2ccccc2)cc1 ZINC000008721125 525444994 /nfs/dbraw/zinc/44/49/94/525444994.db2.gz LYZPYIOYYOTLPF-IBGZPJMESA-N 0 3 360.501 4.633 50 10 FJCAHN CCOc1cccc(CN2CCC[C@@H](C(=O)c3ccc(Cl)cc3)C2)c1O ZINC000012712259 570757699 /nfs/dbraw/zinc/75/76/99/570757699.db2.gz QMHPKDVWTHFUTR-MRXNPFEDSA-N 0 3 373.880 4.539 50 10 FJCAHN Cc1ccc([C@@H](c2ccccc2[O-])[NH+]2CCN(c3ccccc3)CC2)cc1 ZINC000012537003 571176310 /nfs/dbraw/zinc/17/63/10/571176310.db2.gz UTQLYEYNAJBMGN-DEOSSOPVSA-N 0 3 358.485 4.612 50 10 FJCAHN [O-]c1ccccc1C[NH+]1CCC(C(O)(c2ccccc2)c2ccccc2)CC1 ZINC000000819461 206834826 /nfs/dbraw/zinc/83/48/26/206834826.db2.gz BEWKCMFWZLJERS-UHFFFAOYSA-N 0 3 373.496 4.540 50 10 FJCAHN CCOc1cccc(CN2CCC[C@H](C(=O)c3cccc(Cl)c3)C2)c1O ZINC000012459426 207381179 /nfs/dbraw/zinc/38/11/79/207381179.db2.gz FVLYQEMLFKRDHT-INIZCTEOSA-N 0 3 373.880 4.539 50 10 FJCAHN COc1ccc([C@@H]2c3cccn3CCCN2Cc2cc(C)ccc2O)cc1 ZINC000036347603 208156515 /nfs/dbraw/zinc/15/65/15/208156515.db2.gz IFIPHHQMRDXSMJ-HSZRJFAPSA-N 0 3 362.473 4.506 50 10 FJCAHN C[C@@H](NCc1ccc(N2CCCCC2)cc1)c1ccc(-n2ccnc2)cc1 ZINC000008345269 132260139 /nfs/dbraw/zinc/26/01/39/132260139.db2.gz SGNKRLMXTUFIHW-LJQANCHMSA-N 0 3 360.505 4.713 50 10 FJCAHN COc1ccc(N2CCN(Cc3ccc(-c4ccccc4)cc3)CC2)cc1 ZINC000055542943 136126876 /nfs/dbraw/zinc/12/68/76/136126876.db2.gz DIILKHWGBIHPMD-UHFFFAOYSA-N 0 3 358.485 4.684 50 10 FJCAHN COc1ccc(OC)c(-c2ccc([O-])c(C[NH2+]Cc3ccccc3F)c2)c1 ZINC000299767392 534220824 /nfs/dbraw/zinc/22/08/24/534220824.db2.gz GKRJGHIAKJWSGD-UHFFFAOYSA-N 0 3 367.420 4.505 50 10 FJCAHN CCOc1cccc(CN2CCC[C@@H](C(=O)c3cccc(Cl)c3)C2)c1O ZINC000012459425 570747701 /nfs/dbraw/zinc/74/77/01/570747701.db2.gz FVLYQEMLFKRDHT-MRXNPFEDSA-N 0 3 373.880 4.539 50 10 FJCAHN COc1ccc([C@H]2CCCN2Cc2cc(C(C)(C)C)cc(O)c2O)cc1 ZINC000032751669 208039786 /nfs/dbraw/zinc/03/97/86/208039786.db2.gz ULPDZBYRHHOCNA-LJQANCHMSA-N 0 3 355.478 4.741 50 10 FJCAHN [O-]c1cc2c(cc1C[N@@H+]1CCC[C@@H](c3nc4ccccc4s3)C1)CCC2 ZINC000007977097 571357992 /nfs/dbraw/zinc/35/79/92/571357992.db2.gz RBNXKWNUJIIZMV-QGZVFWFLSA-N 0 3 364.514 4.870 50 10 FJCAHN [O-]c1cc2c(cc1C[N@H+]1CCC[C@@H](c3nc4ccccc4s3)C1)CCC2 ZINC000007977097 571357993 /nfs/dbraw/zinc/35/79/93/571357993.db2.gz RBNXKWNUJIIZMV-QGZVFWFLSA-N 0 3 364.514 4.870 50 10 FJCAHN COc1cc(C[N@H+](C)Cc2c([O-])ccc3ccccc32)ccc1OC(F)F ZINC000016354554 220183769 /nfs/dbraw/zinc/18/37/69/220183769.db2.gz GCQQJBAAIYLBQH-UHFFFAOYSA-N 0 3 373.399 4.787 50 10 FJCAHN COc1cc(C[N@@H+](C)Cc2c([O-])ccc3ccccc32)ccc1OC(F)F ZINC000016354554 220183770 /nfs/dbraw/zinc/18/37/70/220183770.db2.gz GCQQJBAAIYLBQH-UHFFFAOYSA-N 0 3 373.399 4.787 50 10 FJCAHN CCOc1cccc(CN2CCC[C@H](C(=O)c3ccc(Cl)cc3)C2)c1O ZINC000012712264 570757854 /nfs/dbraw/zinc/75/78/54/570757854.db2.gz QMHPKDVWTHFUTR-INIZCTEOSA-N 0 3 373.880 4.539 50 10 FJCAHN c1coc([C@H](CNCc2ccc(N3CCCCC3)cc2)N2CCCCC2)c1 ZINC000022921827 570952792 /nfs/dbraw/zinc/95/27/92/570952792.db2.gz SHZKTWVPLDALAU-QFIPXVFZSA-N 0 3 367.537 4.587 50 10 FJCAHN [O-]c1ccc(-c2cccnc2)cc1C[NH2+]Cc1ccc(C(F)(F)F)cc1 ZINC000299764670 571194356 /nfs/dbraw/zinc/19/43/56/571194356.db2.gz BWLZIIGDVWGWRK-UHFFFAOYSA-N 0 3 358.363 4.763 50 10 FJCAHN COc1ccc(CC[N@H+](C)Cc2cc(C(C)C)c(C)cc2[O-])cc1OC ZINC000003351737 571348155 /nfs/dbraw/zinc/34/81/55/571348155.db2.gz PEXBTCOUWFZDKL-UHFFFAOYSA-N 0 3 357.494 4.516 50 10 FJCAHN COc1ccc(CC[N@@H+](C)Cc2cc(C(C)C)c(C)cc2[O-])cc1OC ZINC000003351737 571348156 /nfs/dbraw/zinc/34/81/56/571348156.db2.gz PEXBTCOUWFZDKL-UHFFFAOYSA-N 0 3 357.494 4.516 50 10 FJCAHN [O-]c1cc2c(cc1C[N@@H+]1CCC[C@H](c3nc4ccccc4s3)C1)CCC2 ZINC000007977101 571357970 /nfs/dbraw/zinc/35/79/70/571357970.db2.gz RBNXKWNUJIIZMV-KRWDZBQOSA-N 0 3 364.514 4.870 50 10 FJCAHN [O-]c1cc2c(cc1C[N@H+]1CCC[C@H](c3nc4ccccc4s3)C1)CCC2 ZINC000007977101 571357971 /nfs/dbraw/zinc/35/79/71/571357971.db2.gz RBNXKWNUJIIZMV-KRWDZBQOSA-N 0 3 364.514 4.870 50 10 FJCAHN O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCC[N@@H+](Cc2ccccc2[O-])C1 ZINC000012755606 570759907 /nfs/dbraw/zinc/75/99/07/570759907.db2.gz FRZPVUVHBAIXLY-INIZCTEOSA-N 0 3 363.379 4.506 50 10 FJCAHN O=C(c1cccc(C(F)(F)F)c1)[C@H]1CCC[N@H+](Cc2ccccc2[O-])C1 ZINC000012755606 570759908 /nfs/dbraw/zinc/75/99/08/570759908.db2.gz FRZPVUVHBAIXLY-INIZCTEOSA-N 0 3 363.379 4.506 50 10 FJCAHN CCOc1ccc(C[N@H+](C)Cc2c([O-])ccc3ccc(OC)cc32)cc1 ZINC000007077428 571260479 /nfs/dbraw/zinc/26/04/79/571260479.db2.gz MHLWKHHWGPXQOD-UHFFFAOYSA-N 0 3 351.446 4.585 50 10 FJCAHN CCOc1ccc(C[N@@H+](C)Cc2c([O-])ccc3ccc(OC)cc32)cc1 ZINC000007077428 571260480 /nfs/dbraw/zinc/26/04/80/571260480.db2.gz MHLWKHHWGPXQOD-UHFFFAOYSA-N 0 3 351.446 4.585 50 10 FJCAHN CCOc1ccc2nc3cc(NC(=O)Cc4ccccc4)ccc3c(N)c2c1 ZINC000005475867 570661073 /nfs/dbraw/zinc/66/10/73/570661073.db2.gz VARNESCJIXWHFR-UHFFFAOYSA-N 0 3 371.440 4.550 50 10 FJCAHN COc1cccc([O-])c1C[N@@H+]1CCC[C@H](Nc2ccc(C(C)C)cc2)C1 ZINC000012449105 570747106 /nfs/dbraw/zinc/74/71/06/570747106.db2.gz ZNLYEXLTPRCWOZ-IBGZPJMESA-N 0 3 354.494 4.601 50 10 FJCAHN COc1cccc([O-])c1C[N@H+]1CCC[C@H](Nc2ccc(C(C)C)cc2)C1 ZINC000012449105 570747110 /nfs/dbraw/zinc/74/71/10/570747110.db2.gz ZNLYEXLTPRCWOZ-IBGZPJMESA-N 0 3 354.494 4.601 50 10 FJCAHN [O-]c1ccccc1C[N@@H+]1CCC[C@@H](c2n[nH]cc2-c2ccc(Cl)cc2)C1 ZINC000015004930 570828900 /nfs/dbraw/zinc/82/89/00/570828900.db2.gz LUOHCYIGBGDRMZ-QGZVFWFLSA-N 0 3 367.880 4.815 50 10 FJCAHN [O-]c1ccccc1C[N@H+]1CCC[C@@H](c2n[nH]cc2-c2ccc(Cl)cc2)C1 ZINC000015004930 570828901 /nfs/dbraw/zinc/82/89/01/570828901.db2.gz LUOHCYIGBGDRMZ-QGZVFWFLSA-N 0 3 367.880 4.815 50 10 FJCAHN Cc1ccc(O)c(CN2CCCn3cccc3[C@@H]2c2ccc(F)cc2)c1 ZINC000036347658 571248691 /nfs/dbraw/zinc/24/86/91/571248691.db2.gz QOWBQOJZIKWCIV-QFIPXVFZSA-N 0 3 350.437 4.637 50 10 FJCAHN CC[C@]1(C)C[C@@](CC[NH2+]Cc2ccccc2[O-])(c2ccc(F)cc2)CCO1 ZINC000004166394 207005281 /nfs/dbraw/zinc/00/52/81/207005281.db2.gz GNRUCBIEUBRFDK-PKTZIBPZSA-N 0 3 371.496 4.928 50 10 FJCAHN CN1CCN(c2ccc(Nc3c4ccccc4nc4ccccc43)cc2)CC1 ZINC000003878361 132385835 /nfs/dbraw/zinc/38/58/35/132385835.db2.gz QZKGUNQLVFEEBA-UHFFFAOYSA-N 0 3 368.484 4.883 50 10 in-vivo FJCAHN Cc1cc(O)c(CN2CCC(C(=O)c3ccccc3)CC2)cc1C(C)C ZINC000014197693 570811777 /nfs/dbraw/zinc/81/17/77/570811777.db2.gz XMIAOAWISFKISF-UHFFFAOYSA-N 0 3 351.490 4.919 50 10 FJCAHN COc1ccc(N2CCN(C3c4ccccc4-c4ccccc43)CC2)cc1 ZINC000039561431 571064964 /nfs/dbraw/zinc/06/49/64/571064964.db2.gz YKLZMERXYSNKTB-UHFFFAOYSA-N 0 3 356.469 4.587 50 10 FJCAHN Cc1ccccc1N1CC[NH+](Cc2cc(-c3ccccc3)ccc2[O-])CC1 ZINC000064084429 571140557 /nfs/dbraw/zinc/14/05/57/571140557.db2.gz RTSIMSRZSHQSAK-UHFFFAOYSA-N 0 3 358.485 4.690 50 10 FJCAHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000019633155 570896204 /nfs/dbraw/zinc/89/62/04/570896204.db2.gz ZGPGDESXGVOIKM-UHFFFAOYSA-N 0 3 352.865 4.521 50 10 FJCAHN Cc1ccc(Cl)cc1N1CC[NH+](Cc2c([O-])ccc3ccccc32)CC1 ZINC000025460785 570996515 /nfs/dbraw/zinc/99/65/15/570996515.db2.gz VVKAHTZKCKBBEJ-UHFFFAOYSA-N 0 3 366.892 4.829 50 10 FJCAHN