smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)c1cc(CN[C@H]2CCCc3c2cnn3-c2ccc(C)c(C)c2)cs1 ZINC000020598228 210350336 /nfs/dbraw/zinc/35/03/36/210350336.db2.gz VOBMCYJFGAFBCG-FQEVSTJZSA-N 0 1 379.529 4.920 10 0 GJAEMN COc1cc(OC)cc([C@H]2c3cccn3CCCN2Cc2cccc(C)c2)c1 ZINC000036347436 570628599 /nfs/dbraw/zinc/62/85/99/570628599.db2.gz YKEHJYIOMGCBNT-DEOSSOPVSA-N 0 1 376.500 4.809 10 0 GJAEMN S=c1[nH]nc([C@@H]2Oc3ccccc3O[C@@H]2c2ccccc2)n1-c1ccccc1 ZINC000008436315 204277185 /nfs/dbraw/zinc/27/71/85/204277185.db2.gz BQRAQEBAGPVVHA-WOJBJXKFSA-N 0 1 387.464 4.810 10 0 GJAEMN Cc1n[nH]c(C)c1CNCc1cn(-c2cccc(C)c2)nc1-c1cccc(F)c1 ZINC000011843270 570587729 /nfs/dbraw/zinc/58/77/29/570587729.db2.gz YSYGBUKPWQPMSW-UHFFFAOYSA-N 0 1 389.478 4.617 10 0 GJAEMN CC(C)c1n[nH]c(I)c1-c1ccc(Br)cc1 ZINC000675076783 570910604 /nfs/dbraw/zinc/91/06/04/570910604.db2.gz QVJOYGZKUFFIJS-UHFFFAOYSA-N 0 1 391.050 4.567 10 0 GJAEMN CCCOc1c(CNCc2ccc(C)cc2)cc(Br)cc1OC ZINC000020934340 210370472 /nfs/dbraw/zinc/37/04/72/210370472.db2.gz VQUUIQNCGCNLEC-UHFFFAOYSA-N 0 1 378.310 4.845 10 0 GJAEMN COc1ccc(Cl)cc1C(=O)[C@@H]1CCCN(Cc2ccc3ccccc3n2)C1 ZINC000011821189 221129993 /nfs/dbraw/zinc/12/99/93/221129993.db2.gz LUCZPERSXHKXDZ-QGZVFWFLSA-N 0 1 394.902 4.992 10 0 GJAEMN CCCc1n[nH]c(-c2cc(OC)ccc2OC)c1NC(=O)OCc1ccccc1 ZINC000034794145 570337153 /nfs/dbraw/zinc/33/71/53/570337153.db2.gz UBVTULBEJNUCGS-UHFFFAOYSA-N 0 1 395.459 4.795 10 0 GJAEMN COc1cccc(-c2[nH]nc(CC(C)C)c2NC(=O)c2ccc(F)cc2F)c1 ZINC000034796207 570337887 /nfs/dbraw/zinc/33/78/87/570337887.db2.gz CRCVBYYRKLOJCQ-UHFFFAOYSA-N 0 1 385.414 4.814 10 0 GJAEMN COc1ccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4[nH]3)cc2)c(OC)c1 ZINC000008833483 204291225 /nfs/dbraw/zinc/29/12/25/204291225.db2.gz HPYIEGWUUGXLJI-UHFFFAOYSA-N 0 1 387.439 4.808 10 0 GJAEMN O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(Cc2cccnc2)CC1 ZINC000012320060 204396960 /nfs/dbraw/zinc/39/69/60/204396960.db2.gz IAEKUOAMPIWAPU-UHFFFAOYSA-N 0 1 389.474 4.738 10 0 GJAEMN CN1CCN(c2nc(-c3cccs3)cc(-c3cc4ccccc4s3)n2)CC1 ZINC000006480816 204180643 /nfs/dbraw/zinc/18/06/43/204180643.db2.gz TVKRPTMUORBLAA-UHFFFAOYSA-N 0 1 392.553 4.839 10 0 GJAEMN Cc1csc2nc(CSc3nc4ccc(C)cc4[nH]3)c(Br)n12 ZINC000004150390 204028548 /nfs/dbraw/zinc/02/85/48/204028548.db2.gz HXJCNMUWSPUIFE-UHFFFAOYSA-N 0 1 393.335 4.944 10 0 GJAEMN CCOc1cc(CNCc2ccccc2OC)cc(Br)c1OCC ZINC000013720540 210084713 /nfs/dbraw/zinc/08/47/13/210084713.db2.gz CSNGXIQKEUPKFW-UHFFFAOYSA-N 0 1 394.309 4.545 10 0 GJAEMN COc1ccccc1CNCc1ccc(OCCc2ccccc2)c(OC)c1 ZINC000013720685 570779903 /nfs/dbraw/zinc/77/99/03/570779903.db2.gz QMGHOIAINBUVOP-UHFFFAOYSA-N 0 1 377.484 4.615 10 0 GJAEMN O=C(Nc1cccc(-c2cccc(F)c2)c1)C1CCN(Cc2ccccn2)CC1 ZINC000015071345 210147012 /nfs/dbraw/zinc/14/70/12/210147012.db2.gz JGHUZIVPSHIHLZ-UHFFFAOYSA-N 0 1 389.474 4.738 10 0 GJAEMN CCOC(=O)C1(Cc2ccccc2)CCN(Cc2ccc3ccccc3n2)CC1 ZINC000011665487 204349319 /nfs/dbraw/zinc/34/93/19/204349319.db2.gz BDRPHKPUIOLDEE-UHFFFAOYSA-N 0 1 388.511 4.623 10 0 GJAEMN CCCOc1c(CNCc2ccc(OC)cc2)cc(Br)cc1OC ZINC000020934347 210370169 /nfs/dbraw/zinc/37/01/69/210370169.db2.gz JNSPNKNLTHNTRL-UHFFFAOYSA-N 0 1 394.309 4.545 10 0 GJAEMN COc1cccc(CNCc2ccc3c(c2)OCO3)c1OCc1ccc(C)cc1 ZINC000020873964 570283104 /nfs/dbraw/zinc/28/31/04/570283104.db2.gz MOOBLQJTQJMSOJ-UHFFFAOYSA-N 0 1 391.467 4.601 10 0 GJAEMN Cc1ccc(N(C(=O)c2ccccc2)C2CCN(Cc3ccncc3)CC2)cc1 ZINC000034682938 570300707 /nfs/dbraw/zinc/30/07/07/570300707.db2.gz UGSVGTZLZGBDFE-UHFFFAOYSA-N 0 1 385.511 4.701 10 0 GJAEMN S=c1[nH]nc([C@H]2Oc3ccccc3O[C@@H]2c2ccccc2)n1-c1ccccc1 ZINC000008436316 204276618 /nfs/dbraw/zinc/27/66/18/204276618.db2.gz BQRAQEBAGPVVHA-UXHICEINSA-N 0 1 387.464 4.810 10 0 GJAEMN Clc1ccc2nc(CN[C@H]3CCCc4c3cnn4-c3ccccn3)ccc2c1 ZINC000011821085 204355978 /nfs/dbraw/zinc/35/59/78/204355978.db2.gz OZMVCIVYERHAKY-FQEVSTJZSA-N 0 1 389.890 4.636 10 0 GJAEMN Cc1ccsc1CN(Cc1ccccn1)Cc1cc2ccccc2n(C)c1=O ZINC000055211871 570687271 /nfs/dbraw/zinc/68/72/71/570687271.db2.gz UZDGINDHBVTAIJ-UHFFFAOYSA-N 0 1 389.524 4.506 10 0 GJAEMN CCOc1ccc2nc(CN[C@@H](C)c3cnn(-c4ccccc4)c3C)ccc2c1 ZINC000011661993 204349401 /nfs/dbraw/zinc/34/94/01/204349401.db2.gz OHZUKMMRJQVFMB-KRWDZBQOSA-N 0 1 386.499 4.978 10 0 GJAEMN CSc1ccc(C(=O)[C@@H]2CCCN(Cc3nc4ccccc4nc3C)C2)cc1 ZINC000014953752 570321351 /nfs/dbraw/zinc/32/13/51/570321351.db2.gz OOWPBYBPXSDUJH-GOSISDBHSA-N 0 1 391.540 4.755 10 0 GJAEMN N=C(Nc1ccccc1I)Nc1cccc2ccccc21 ZINC000013733814 204511027 /nfs/dbraw/zinc/51/10/27/204511027.db2.gz BQFWRQMKLMLBDM-UHFFFAOYSA-N 0 1 387.224 4.903 10 0 GJAEMN Brc1cc([C@H]2NCCc3ccsc32)sc1Br ZINC000712526830 570328469 /nfs/dbraw/zinc/32/84/69/570328469.db2.gz ZROGUCFGSQCQRX-SECBINFHSA-N 0 1 379.142 4.570 10 0 GJAEMN COc1cc(OC)cc([C@@H]2c3cccn3CCCN2Cc2cccc(C)c2)c1 ZINC000036347437 570628826 /nfs/dbraw/zinc/62/88/26/570628826.db2.gz YKEHJYIOMGCBNT-XMMPIXPASA-N 0 1 376.500 4.809 10 0 GJAEMN Cc1oc(-c2ccsc2)nc1CN(CCO)CC12CC3CC(CC(C3)C1)C2 ZINC000012438328 570662987 /nfs/dbraw/zinc/66/29/87/570662987.db2.gz BYHXRPILVKLNQV-UHFFFAOYSA-N 0 1 386.561 4.722 10 0 GJAEMN OC1(c2cccc(Cl)c2Cl)CCN(Cc2c[nH]c3ccccc23)CC1 ZINC000028878265 212157457 /nfs/dbraw/zinc/15/74/57/212157457.db2.gz ASKCQUQTSBOXCM-UHFFFAOYSA-N 0 1 375.299 4.958 10 0 GJAEMN O=C(COc1ccc(Cl)cc1)Nc1c(C2CC2)n[nH]c1-c1ccc(F)cc1 ZINC000034796917 207474338 /nfs/dbraw/zinc/47/43/38/207474338.db2.gz SJCUHXZIYMBNJQ-UHFFFAOYSA-N 0 1 385.826 4.764 10 0 GJAEMN Cc1ccccc1-c1ncc(CN2CCC[C@@H](Nc3ccc(F)cc3)C2)cn1 ZINC000012593711 221212924 /nfs/dbraw/zinc/21/29/24/221212924.db2.gz QVOPCOAJHKBAGE-OAQYLSRUSA-N 0 1 376.479 4.668 10 0 GJAEMN COc1ccccc1CNCc1ccc(OCc2ccc(Cl)nc2)c(OC)c1 ZINC000013720608 221284802 /nfs/dbraw/zinc/28/48/02/221284802.db2.gz DBKHUZVVZMQMAC-UHFFFAOYSA-N 0 1 398.890 4.621 10 0 GJAEMN Brc1cc([C@H]2NCCc3sccc32)sc1Br ZINC000397120527 570923058 /nfs/dbraw/zinc/92/30/58/570923058.db2.gz MLKLRBUXKXFMSB-JTQLQIEISA-N 0 1 379.142 4.570 10 0 GJAEMN CC(C)C[C@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@]2(C)C=C[C@H](C(C)C)C[C@H]12 ZINC000004098422 291140370 /nfs/dbraw/zinc/14/03/70/291140370.db2.gz GCAXPYWXIWWHHT-YXNWKPIHSA-N 0 1 386.488 4.852 10 0 biogenic,in-vitro GJAEMN COc1cccc(CNCc2ccncc2)c1OCc1ccc(F)cc1Cl ZINC000020876243 207218646 /nfs/dbraw/zinc/21/86/46/207218646.db2.gz QCGJFEJHTRTDKJ-UHFFFAOYSA-N 0 1 386.854 4.752 10 0 GJAEMN CCCC(=O)N(c1ccc(C)cc1)C1CCN(Cc2ccc(O)c(OC)c2)CC1 ZINC000034683352 221801419 /nfs/dbraw/zinc/80/14/19/221801419.db2.gz FILZISQSFKUIKK-UHFFFAOYSA-N 0 1 396.531 4.507 10 0 GJAEMN CSc1ccc(C(=O)[C@H]2CCCN(Cc3nc4ccccc4nc3C)C2)cc1 ZINC000014953756 207032798 /nfs/dbraw/zinc/03/27/98/207032798.db2.gz OOWPBYBPXSDUJH-SFHVURJKSA-N 0 1 391.540 4.755 10 0 GJAEMN S=c1[nH]nc([C@H]2Oc3ccccc3O[C@H]2c2ccccc2)n1-c1ccccc1 ZINC000008436333 221042769 /nfs/dbraw/zinc/04/27/69/221042769.db2.gz BQRAQEBAGPVVHA-PMACEKPBSA-N 0 1 387.464 4.810 10 0 GJAEMN O=C(Nc1c(C2CC2)n[nH]c1-c1ccc2c(c1)OCO2)c1ccccc1Cl ZINC000034794529 570337127 /nfs/dbraw/zinc/33/71/27/570337127.db2.gz REMVKIDQJHUBMU-UHFFFAOYSA-N 0 1 381.819 4.589 10 0 GJAEMN O=C(NC1CC1)c1ccc(-c2cc(-c3ccc(N4CCCCC4)cc3)[nH]n2)cc1 ZINC000023308728 570796180 /nfs/dbraw/zinc/79/61/80/570796180.db2.gz BDRGBQOGUQHGOY-UHFFFAOYSA-N 0 1 386.499 4.626 10 0 GJAEMN CN1N=C2/C(=C/c3ccc(Cl)cc3)CN(C)C[C@@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000085388988 208101188 /nfs/dbraw/zinc/10/11/88/208101188.db2.gz MHGDGQYNRJRIMN-ULAQWOPESA-N 0 1 386.326 4.981 10 0 GJAEMN Brc1cc([C@@H]2NCCc3sccc32)sc1Br ZINC000397120528 570923323 /nfs/dbraw/zinc/92/33/23/570923323.db2.gz MLKLRBUXKXFMSB-SNVBAGLBSA-N 0 1 379.142 4.570 10 0 GJAEMN CCCC(=O)N(c1ccc(C)c(F)c1)C1CCN(Cc2ccccc2OC)CC1 ZINC000037572191 571032798 /nfs/dbraw/zinc/03/27/98/571032798.db2.gz RXQVZXRLJDWCCJ-UHFFFAOYSA-N 0 1 398.522 4.940 10 0 GJAEMN O=C(NCc1ccccn1)c1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)cc1 ZINC000034915649 207479609 /nfs/dbraw/zinc/47/96/09/207479609.db2.gz SYBMNZRKBHJVJI-UHFFFAOYSA-N 0 1 388.858 4.722 10 0 GJAEMN CC(C)C[C@H]1C[C@@]2(CC[C@H]3C[C@@H]2C3(C)C)Oc2c(C=O)c(O)c(C=O)c(O)c21 ZINC000005760077 206261810 /nfs/dbraw/zinc/26/18/10/206261810.db2.gz SULUCYRQUAHFJK-MJDLOBTFSA-N 0 1 386.488 4.830 10 0 in-vitro GJAEMN COc1ccc(-c2nc(CN(CC3CC3)C[C@@H]3CCCO3)c(C)o2)c(C)c1C ZINC000012583293 221209469 /nfs/dbraw/zinc/20/94/69/221209469.db2.gz BPNGCRCACWMNOQ-IBGZPJMESA-N 0 1 384.520 4.666 10 0 GJAEMN CCCC(=O)N(c1ccc(C)cc1)C1CCN(Cc2ccc(OC)c(O)c2)CC1 ZINC000034683351 570300933 /nfs/dbraw/zinc/30/09/33/570300933.db2.gz KMIJCHCDALJLFP-UHFFFAOYSA-N 0 1 396.531 4.507 10 0 GJAEMN COc1ccccc1CNCc1ccc(OCc2ccccc2F)c(OC)c1 ZINC000013720323 570780136 /nfs/dbraw/zinc/78/01/36/570780136.db2.gz MNAPKBZVEDRYOZ-UHFFFAOYSA-N 0 1 381.447 4.712 10 0 GJAEMN COc1ccccc1CNCc1ccc(OCc2ccc(C)cc2)c(OC)c1 ZINC000013720584 221283896 /nfs/dbraw/zinc/28/38/96/221283896.db2.gz OTXMIJGHPUWLMN-UHFFFAOYSA-N 0 1 377.484 4.881 10 0 GJAEMN c1ccc(CN2CCN(c3nc4ccccc4c(Nc4ccccc4)n3)CC2)cc1 ZINC000072260385 136167773 /nfs/dbraw/zinc/16/77/73/136167773.db2.gz JWUJEUIBPFTEOH-UHFFFAOYSA-N 0 1 395.510 4.696 10 0 GJAEMN COc1ccc(Cl)cc1C(=O)[C@H]1CCCN(Cc2ccc3ccccc3n2)C1 ZINC000011821190 221128993 /nfs/dbraw/zinc/12/89/93/221128993.db2.gz LUCZPERSXHKXDZ-KRWDZBQOSA-N 0 1 394.902 4.992 10 0 GJAEMN COc1ccccc1CNCc1ccc(OCc2cccc(C)c2)c(OC)c1 ZINC000013720581 570780147 /nfs/dbraw/zinc/78/01/47/570780147.db2.gz AGTSXMOKXWQGOB-UHFFFAOYSA-N 0 1 377.484 4.881 10 0 GJAEMN CC(C)C[C@H]1c2c(O)c(C=O)c(O)c(C=O)c2O[C@]2(C)C=C[C@@H](C(C)C)C[C@H]12 ZINC000004098421 571686050 /nfs/dbraw/zinc/68/60/50/571686050.db2.gz GCAXPYWXIWWHHT-GYUQRCGZSA-N 0 1 386.488 4.852 10 0 endogenous,in-man GJAEMN Cc1ccccc1CN1C[C@@H]2C[C@@H](c3ccc(Cl)cc3)N3CCC[C@@]23C1=O ZINC000015063841 221327810 /nfs/dbraw/zinc/32/78/10/221327810.db2.gz RFKVAWXGJIUVDB-RRPUWOKSSA-N 0 1 380.919 4.586 10 0 GJAEMN CCN1CCN(c2ccccc2NC(=O)c2oc3ccc(Cl)cc3c2C)CC1 ZINC000104875944 136191304 /nfs/dbraw/zinc/19/13/04/136191304.db2.gz PBMPPFBOPSTVSY-UHFFFAOYSA-N 0 1 397.906 4.789 10 0 GJAEMN COc1ccccc1CNCc1ccc(OCc2ccccc2C)c(OC)c1 ZINC000013720587 570780025 /nfs/dbraw/zinc/78/00/25/570780025.db2.gz KONGZUFSYSLIJE-UHFFFAOYSA-N 0 1 377.484 4.881 10 0 GJAEMN CCCOc1c(CNCc2ccc(F)cc2)cc(Br)cc1OC ZINC000020934276 207221288 /nfs/dbraw/zinc/22/12/88/207221288.db2.gz JRYYOMFNVKLCIG-UHFFFAOYSA-N 0 1 382.273 4.675 10 0 GJAEMN CN1N=C2/C(=C/c3ccc(Cl)cc3)CN(C)C[C@H]2[C@@H]1c1ccc(Cl)cc1 ZINC000085388992 222323675 /nfs/dbraw/zinc/32/36/75/222323675.db2.gz MHGDGQYNRJRIMN-RMKCNFRFSA-N 0 1 386.326 4.981 10 0 GJAEMN CC(C)[C@@H](NC(=S)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(C)C ZINC000095933295 208238873 /nfs/dbraw/zinc/23/88/73/208238873.db2.gz DOMOYTICELDRIG-LBPRGKRZSA-N 0 1 387.393 4.554 10 0 GJAEMN Brc1cc([C@@H]2NCCc3ccsc32)sc1Br ZINC000712526843 570328319 /nfs/dbraw/zinc/32/83/19/570328319.db2.gz ZROGUCFGSQCQRX-VIFPVBQESA-N 0 1 379.142 4.570 10 0 GJAEMN O=C(NCc1ccncc1)c1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]n2)cc1 ZINC000034915650 570344660 /nfs/dbraw/zinc/34/46/60/570344660.db2.gz HQQINUVFXQQWFB-UHFFFAOYSA-N 0 1 388.858 4.722 10 0 GJAEMN O=C(Nc1c(C2CCOCC2)n[nH]c1-c1ccccc1)Nc1ccc(F)cc1F ZINC000034796949 570544547 /nfs/dbraw/zinc/54/45/47/570544547.db2.gz WELXYYDHQSTVPN-UHFFFAOYSA-N 0 1 398.413 4.893 10 0 GJAEMN C[C@@H](NC(=O)OC(C)(C)C)c1cc(-c2nc3ccc(C(F)(F)F)cc3[nH]2)no1 ZINC000091301797 208113557 /nfs/dbraw/zinc/11/35/57/208113557.db2.gz WUMTUMNNMDPCQY-SECBINFHSA-N 0 1 396.369 4.822 10 0 GJAEMN CCCOc1c(Br)cc(CNCc2ccccc2OC)cc1OC ZINC000020933063 570288394 /nfs/dbraw/zinc/28/83/94/570288394.db2.gz LPMLFCAGGNLJDO-UHFFFAOYSA-N 0 1 394.309 4.545 10 0 GJAEMN COc1ccc(C2=N[C@H](c3ccc(OC)cc3)[C@@H](c3ccc(OC)cc3)N2)cc1 ZINC000003793892 206292858 /nfs/dbraw/zinc/29/28/58/206292858.db2.gz COFINZKQFSLCKX-DHIUTWEWSA-N 0 1 388.467 4.545 10 0 GJAEMN CCN1CCN(c2ccccc2NC(=O)c2sc3cccc(F)c3c2C)CC1 ZINC000104890685 136191323 /nfs/dbraw/zinc/19/13/23/136191323.db2.gz ADLDAOKTXGBQLK-UHFFFAOYSA-N 0 1 397.519 4.743 10 0 GJAEMN COc1ccc(-c2[nH]nc(C3CC3)c2NC(=O)Nc2cccc(F)c2)c(OC)c1 ZINC000034796694 570338259 /nfs/dbraw/zinc/33/82/59/570338259.db2.gz VGKZAQPKJZUNCB-UHFFFAOYSA-N 0 1 396.422 4.754 10 0 GJAEMN COc1ccc(C2=N[C@@H](c3ccc(OC)cc3)[C@H](c3ccc(OC)cc3)N2)cc1 ZINC000000586999 212143268 /nfs/dbraw/zinc/14/32/68/212143268.db2.gz COFINZKQFSLCKX-GOTSBHOMSA-N 0 1 388.467 4.545 10 0 GJAEMN CC(C)c1ccc([C@@H]2c3c(n[nH]c3-c3ccco3)C(=O)N2c2nccs2)cc1 ZINC000096336427 208308656 /nfs/dbraw/zinc/30/86/56/208308656.db2.gz UBHQSICOLIPCFR-LJQANCHMSA-N 0 1 390.468 4.999 10 0 GJAEMN COc1ccc(CNCc2cccc(OC)c2OCc2ccc(C)cc2)cc1 ZINC000020874017 570283186 /nfs/dbraw/zinc/28/31/86/570283186.db2.gz VIFKIMQMPHTBST-UHFFFAOYSA-N 0 1 377.484 4.881 10 0 GJAEMN COc1ccc(-c2[nH]nc(C3CC3)c2NC(=O)c2ccc(F)cc2F)cc1OC ZINC000034793865 570336536 /nfs/dbraw/zinc/33/65/36/570336536.db2.gz HGXGCHSXPNGYFX-UHFFFAOYSA-N 0 1 399.397 4.502 10 0 GJAEMN