smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(/N=N/c2c(C)n(C)c3cccc(CN4CCCCC4)c32)cc1 ZINC000004689509 220748246 /nfs/dbraw/zinc/74/82/46/220748246.db2.gz ZJPMCMIGKOMOIT-OCOZRVBESA-N 0 3 376.504 5.897 50 10 GKCAHN COc1ccc2ccc([O-])c(C[N@H+](C)Cc3ccc(Br)s3)c2c1 ZINC000007782219 221011699 /nfs/dbraw/zinc/01/16/99/221011699.db2.gz NMTYNVOBPOKEDX-UHFFFAOYSA-N 0 3 392.318 5.010 50 10 GKCAHN COc1ccc2ccc([O-])c(C[N@@H+](C)Cc3ccc(Br)s3)c2c1 ZINC000007782219 221011702 /nfs/dbraw/zinc/01/17/02/221011702.db2.gz NMTYNVOBPOKEDX-UHFFFAOYSA-N 0 3 392.318 5.010 50 10 GKCAHN [O-]c1ccccc1C[NH+]1CCC(c2n[nH]cc2-c2ccc3ccccc3c2)CC1 ZINC000011784532 221125009 /nfs/dbraw/zinc/12/50/09/221125009.db2.gz RPVNMWRFFWGQJV-UHFFFAOYSA-N 0 3 383.495 5.315 50 10 GKCAHN Cc1c(-c2ccc(Cl)cc2)nc2c(Cl)cc(Cl)cc2c1C([O-])=C[N+]#N ZINC000004760389 570404054 /nfs/dbraw/zinc/40/40/54/570404054.db2.gz PRAFOVJKDYMUFE-UHFFFAOYSA-N 0 3 390.657 5.654 50 10 GKCAHN [O-]c1ccc(-c2cccnc2)cc1C[N@H+](CCc1ccccc1)Cc1ccccc1 ZINC000020453291 207194522 /nfs/dbraw/zinc/19/45/22/207194522.db2.gz OHXQQXWRMXDFQK-UHFFFAOYSA-N 0 3 394.518 5.699 50 10 GKCAHN [O-]c1ccc(-c2cccnc2)cc1C[N@@H+](CCc1ccccc1)Cc1ccccc1 ZINC000020453291 207194526 /nfs/dbraw/zinc/19/45/26/207194526.db2.gz OHXQQXWRMXDFQK-UHFFFAOYSA-N 0 3 394.518 5.699 50 10 GKCAHN [O-]c1ccc2cc(Br)ccc2c1C[N@@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000016353582 221360781 /nfs/dbraw/zinc/36/07/81/221360781.db2.gz YPAYLTLVZAAMJM-GFCCVEGCSA-N 0 3 388.227 5.082 50 10 GKCAHN [O-]c1ccc2cc(Br)ccc2c1C[N@H+]1CCC[C@@H](C(F)(F)F)C1 ZINC000016353582 221360784 /nfs/dbraw/zinc/36/07/84/221360784.db2.gz YPAYLTLVZAAMJM-GFCCVEGCSA-N 0 3 388.227 5.082 50 10 GKCAHN [O-]c1ccc2ccc(C34CC5CC(CC(C5)C3)C4)cc2c1C[NH+]1CCCCC1 ZINC000005192096 570499203 /nfs/dbraw/zinc/49/92/03/570499203.db2.gz WZBAKCJVZINJQR-UHFFFAOYSA-N 0 3 375.556 5.999 50 10 GKCAHN CCn1c2ccccc2c2c1cccc2[C@H]1NCc2ccccc2-n2cccc21 ZINC000055211415 205145778 /nfs/dbraw/zinc/14/57/78/205145778.db2.gz WFTBTRWAKYARQC-AREMUKBSSA-N 0 3 377.491 5.798 50 10 GKCAHN CC(C)(C)c1cc([C@H](c2ccccc2[O-])[NH+]2CCCCC2)cc(C(C)(C)C)c1O ZINC000002269724 570280763 /nfs/dbraw/zinc/28/07/63/570280763.db2.gz VPDSZFFCLBKLKX-HSZRJFAPSA-N 0 3 395.587 6.268 50 10 GKCAHN COc1ccc(N2CCN(Cc3csc(C)c3-c3ccc(C)cc3)CC2)cc1 ZINC000006797751 570597689 /nfs/dbraw/zinc/59/76/89/570597689.db2.gz TYYBKIMJCGAKGV-UHFFFAOYSA-N 0 3 392.568 5.363 50 10 GKCAHN CCC(/C=C1/Sc2cc(O)ccc2N1C)=C/c1sc2cc([O-])ccc2[n+]1C ZINC000685944224 570675220 /nfs/dbraw/zinc/67/52/20/570675220.db2.gz DHSYSBYHNGDOSV-UHFFFAOYSA-O 0 3 397.545 5.014 50 10 GKCAHN CC(C)(C)c1cc(Nc2c3ccccc3nc3ccccc32)cc(C(C)(C)C)c1O ZINC000004733025 570947893 /nfs/dbraw/zinc/94/78/93/570947893.db2.gz OBNXQMNMFBQWPP-UHFFFAOYSA-N 0 3 398.550 7.432 50 10 GKCAHN [O-]c1ccc2ccccc2c1C[N@@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000007778591 571036508 /nfs/dbraw/zinc/03/65/08/571036508.db2.gz GYKNCMUFQFWVHR-NRFANRHFSA-N 0 3 375.468 5.044 50 10 GKCAHN [O-]c1ccc2ccccc2c1C[N@H+]1CCC[C@H]1c1ccc2c(c1)OCCCO2 ZINC000007778591 571036511 /nfs/dbraw/zinc/03/65/11/571036511.db2.gz GYKNCMUFQFWVHR-NRFANRHFSA-N 0 3 375.468 5.044 50 10 GKCAHN C[N@H+](Cc1cccs1)Cc1cc(-c2ccnc3cc(Cl)ccc32)ccc1[O-] ZINC000014881812 210129174 /nfs/dbraw/zinc/12/91/74/210129174.db2.gz UFWKTIFPIIRAQB-UHFFFAOYSA-N 0 3 394.927 5.954 50 10 GKCAHN C[N@@H+](Cc1cccs1)Cc1cc(-c2ccnc3cc(Cl)ccc32)ccc1[O-] ZINC000014881812 210129179 /nfs/dbraw/zinc/12/91/79/210129179.db2.gz UFWKTIFPIIRAQB-UHFFFAOYSA-N 0 3 394.927 5.954 50 10 GKCAHN CC[C@@H](c1ccc(OC)cc1)[C@@H](CC)c1ccc([O-])c(C[NH+]2CCCCC2)c1 ZINC000001641562 209335848 /nfs/dbraw/zinc/33/58/48/209335848.db2.gz MENNADYZPJFLRS-ZEQRLZLVSA-N 0 3 381.560 6.074 50 10 GKCAHN [O-]c1ccc2cc(Br)ccc2c1C[N@@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000016353584 221360984 /nfs/dbraw/zinc/36/09/84/221360984.db2.gz YPAYLTLVZAAMJM-LBPRGKRZSA-N 0 3 388.227 5.082 50 10 GKCAHN [O-]c1ccc2cc(Br)ccc2c1C[N@H+]1CCC[C@H](C(F)(F)F)C1 ZINC000016353584 221360987 /nfs/dbraw/zinc/36/09/87/221360987.db2.gz YPAYLTLVZAAMJM-LBPRGKRZSA-N 0 3 388.227 5.082 50 10 GKCAHN CCn1c2ccccc2c2c1cccc2[C@@H]1NCc2ccccc2-n2cccc21 ZINC000055211417 222017485 /nfs/dbraw/zinc/01/74/85/222017485.db2.gz WFTBTRWAKYARQC-SANMLTNESA-N 0 3 377.491 5.798 50 10 GKCAHN [O-]c1cc(-c2ccccc2)ccc1C[NH+](Cc1ccccc1)Cc1ccccc1 ZINC000005023386 570424761 /nfs/dbraw/zinc/42/47/61/570424761.db2.gz XURWJYFDMYDFJG-UHFFFAOYSA-N 0 3 379.503 6.262 50 10 GKCAHN CC(C)(C)c1cc(CN2CCN(Cc3ccccc3)CC2)c(O)c(C(C)(C)C)c1 ZINC000019633988 571022302 /nfs/dbraw/zinc/02/23/02/571022302.db2.gz OROPZOODADQDSL-UHFFFAOYSA-N 0 3 394.603 5.305 50 10 GKCAHN [O-]c1ccc2ccccc2c1C[N@@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000007778590 571036019 /nfs/dbraw/zinc/03/60/19/571036019.db2.gz GYKNCMUFQFWVHR-OAQYLSRUSA-N 0 3 375.468 5.044 50 10 GKCAHN [O-]c1ccc2ccccc2c1C[N@H+]1CCC[C@@H]1c1ccc2c(c1)OCCCO2 ZINC000007778590 571036024 /nfs/dbraw/zinc/03/60/24/571036024.db2.gz GYKNCMUFQFWVHR-OAQYLSRUSA-N 0 3 375.468 5.044 50 10 GKCAHN CC[C@H](c1ccc(OC)cc1)[C@H](CC)c1ccc([O-])c(C[NH+]2CCCCC2)c1 ZINC000001641565 206388320 /nfs/dbraw/zinc/38/83/20/206388320.db2.gz MENNADYZPJFLRS-DNQXCXABSA-N 0 3 381.560 6.074 50 10 GKCAHN [O-]c1ccc2ccccc2c1[C@H](c1ccc(Br)cc1)[NH+]1CCCCC1 ZINC000002074786 570273375 /nfs/dbraw/zinc/27/33/75/570273375.db2.gz BOFXEAJNXZDDLI-QFIPXVFZSA-N 0 3 396.328 5.883 50 10 GKCAHN Ic1ccccc1Nc1c2ccccc2nc2ccccc21 ZINC000004588008 570922420 /nfs/dbraw/zinc/92/24/20/570922420.db2.gz YPTKKTRAGNKREQ-UHFFFAOYSA-N 0 3 396.231 5.736 50 10 GKCAHN CC[C@@H](c1ccc(OC)cc1)[C@H](CC)c1ccc([O-])c(C[NH+]2CCCCC2)c1 ZINC000001641564 209334764 /nfs/dbraw/zinc/33/47/64/209334764.db2.gz MENNADYZPJFLRS-BJKOFHAPSA-N 0 3 381.560 6.074 50 10 GKCAHN CC[C@@H](c1ccc([O-])c(C[NH+]2CCCCC2)c1)[C@H](CC)c1ccc(OC)cc1 ZINC000001641563 212252956 /nfs/dbraw/zinc/25/29/56/212252956.db2.gz MENNADYZPJFLRS-RPWUZVMVSA-N 0 3 381.560 6.074 50 10 GKCAHN COc1ccc(Nc2ccc(Nc3c4ccccc4nc4ccccc43)cc2)cc1 ZINC000004178526 204031805 /nfs/dbraw/zinc/03/18/05/204031805.db2.gz DCRXOHMAJCONGE-UHFFFAOYSA-N 0 3 391.474 6.884 50 10 GKCAHN Ic1ccc(Nc2c3ccccc3nc3ccccc32)cc1 ZINC000005422253 204130808 /nfs/dbraw/zinc/13/08/08/204130808.db2.gz WSBBFKYDUKUANF-UHFFFAOYSA-N 0 3 396.231 5.736 50 10 GKCAHN CCN1CCN([C@@H]2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1 ZINC000019802328 210298300 /nfs/dbraw/zinc/29/83/00/210298300.db2.gz RSZANTQJONILJX-OAQYLSRUSA-N 0 3 384.564 5.335 50 10 GKCAHN [O-]c1ccccc1C[N@@H+]1CCCn2cccc2[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000036347377 570628490 /nfs/dbraw/zinc/62/84/90/570628490.db2.gz NMDLUOBRTZFJGZ-OAQYLSRUSA-N 0 3 386.417 5.208 50 10 GKCAHN [O-]c1ccccc1C[N@H+]1CCCn2cccc2[C@H]1c1ccc(C(F)(F)F)cc1 ZINC000036347377 570628494 /nfs/dbraw/zinc/62/84/94/570628494.db2.gz NMDLUOBRTZFJGZ-OAQYLSRUSA-N 0 3 386.417 5.208 50 10 GKCAHN [O-]c1ccccc1C[N@@H+]1CCCn2cccc2[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000036347376 570628806 /nfs/dbraw/zinc/62/88/06/570628806.db2.gz NMDLUOBRTZFJGZ-NRFANRHFSA-N 0 3 386.417 5.208 50 10 GKCAHN [O-]c1ccccc1C[N@H+]1CCCn2cccc2[C@@H]1c1ccc(C(F)(F)F)cc1 ZINC000036347376 570628807 /nfs/dbraw/zinc/62/88/07/570628807.db2.gz NMDLUOBRTZFJGZ-NRFANRHFSA-N 0 3 386.417 5.208 50 10 GKCAHN Cc1ccc([C@@H](c2ccccc2O)N(C)Cc2cnn(-c3ccccc3)c2)cc1 ZINC000095948657 208241821 /nfs/dbraw/zinc/24/18/21/208241821.db2.gz SNVZPIXAGDNWRX-VWLOTQADSA-N 0 3 383.495 5.108 50 10 GKCAHN CCN1CCN([C@H]2Cc3ccc(F)cc3Sc3ccc(C(C)C)cc32)CC1 ZINC000019802330 570220680 /nfs/dbraw/zinc/22/06/80/570220680.db2.gz RSZANTQJONILJX-NRFANRHFSA-N 0 3 384.564 5.335 50 10 GKCAHN CC(C)c1ccc2c(c1)[C@H](N1CCN(C(C)C)CC1)Cc1ccc(F)cc1S2 ZINC000019802332 570220692 /nfs/dbraw/zinc/22/06/92/570220692.db2.gz SIUADEOMEOQVCA-JOCHJYFZSA-N 0 3 398.591 5.724 50 10 GKCAHN CC(C)(C)c1cc(O)c(O)c(CN2CCC(c3nc4ccccc4s3)CC2)c1 ZINC000012812769 570226620 /nfs/dbraw/zinc/22/66/20/570226620.db2.gz RZFHSKNXFWSGSV-UHFFFAOYSA-N 0 3 396.556 5.385 50 10 GKCAHN [O-]c1ccc2ccccc2c1[C@@H](c1ccc(Br)cc1)[NH+]1CCCCC1 ZINC000002074785 570273509 /nfs/dbraw/zinc/27/35/09/570273509.db2.gz BOFXEAJNXZDDLI-JOCHJYFZSA-N 0 3 396.328 5.883 50 10 GKCAHN CC(C)(C)c1cc([C@@H](c2ccccc2[O-])[NH+]2CCCCC2)cc(C(C)(C)C)c1O ZINC000002269723 570280753 /nfs/dbraw/zinc/28/07/53/570280753.db2.gz VPDSZFFCLBKLKX-QHCPKHFHSA-N 0 3 395.587 6.268 50 10 GKCAHN COc1ccc2ccc([O-])c(C[N@@H+]3CCC[C@@H]3c3nc4ccccc4s3)c2c1 ZINC000007092224 204233097 /nfs/dbraw/zinc/23/30/97/204233097.db2.gz VUFOFDNKNDZIRT-HXUWFJFHSA-N 0 3 390.508 5.501 50 10 GKCAHN COc1ccc2ccc([O-])c(C[N@H+]3CCC[C@@H]3c3nc4ccccc4s3)c2c1 ZINC000007092224 204233102 /nfs/dbraw/zinc/23/31/02/204233102.db2.gz VUFOFDNKNDZIRT-HXUWFJFHSA-N 0 3 390.508 5.501 50 10 GKCAHN Cc1ccc([C@H](c2ccccc2O)N(C)Cc2cnn(-c3ccccc3)c2)cc1 ZINC000095948658 222362439 /nfs/dbraw/zinc/36/24/39/222362439.db2.gz SNVZPIXAGDNWRX-RUZDIDTESA-N 0 3 383.495 5.108 50 10 GKCAHN CC(C)c1ccc2c(c1)[C@@H](N1CCN(C(C)C)CC1)Cc1ccc(F)cc1S2 ZINC000019802335 570220664 /nfs/dbraw/zinc/22/06/64/570220664.db2.gz SIUADEOMEOQVCA-QFIPXVFZSA-N 0 3 398.591 5.724 50 10 GKCAHN COc1ccc2ccc([O-])c(C[N@@H+]3CCC[C@H]3c3nc4ccccc4s3)c2c1 ZINC000007092228 570788089 /nfs/dbraw/zinc/78/80/89/570788089.db2.gz VUFOFDNKNDZIRT-FQEVSTJZSA-N 0 3 390.508 5.501 50 10 GKCAHN COc1ccc2ccc([O-])c(C[N@H+]3CCC[C@H]3c3nc4ccccc4s3)c2c1 ZINC000007092228 570788094 /nfs/dbraw/zinc/78/80/94/570788094.db2.gz VUFOFDNKNDZIRT-FQEVSTJZSA-N 0 3 390.508 5.501 50 10 GKCAHN